Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/90894/Gau-32028.inp" -scrdir="/home/scan-user-1/run/90894/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 32029. 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: ES64L-G09RevD.01 24-Apr-2013 20-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6745798.cx1b/rwf -------------------------------------------------------- # opt=(calcall,ts) freq b3lyp/6-31g(d) geom=connectivity -------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=3/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=3/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.27732 -0.70425 -1.02617 C -1.30347 -1.35726 0.29693 C -1.30347 1.35726 0.29693 C 0.27732 0.70424 -1.02617 H -0.14223 -1.34894 -1.8026 H -0.14223 1.34894 -1.8026 H -1.15339 2.44428 0.19169 H -1.15339 -2.44428 0.19169 C -2.40173 0.76148 -0.51581 H -3.37631 1.12956 -0.0882 H -2.35254 1.14436 -1.56978 C -2.40173 -0.76148 -0.51581 H -3.37631 -1.12956 -0.0882 H -2.35254 -1.14436 -1.56978 C -0.8461 -0.69862 1.43605 C -0.8461 0.69862 1.43605 H -0.349 -1.25439 2.24562 H -0.349 1.25439 2.24562 C 1.46698 1.13962 -0.24326 C 1.46698 -1.13962 -0.24326 O 1.94949 -2.21957 0.05786 O 1.94948 2.21957 0.05786 O 2.15491 0. 0.21849 Add virtual bond connecting atoms C1 and C2 Dist= 4.09D+00. Add virtual bond connecting atoms C4 and C3 Dist= 4.09D+00. Add virtual bond connecting atoms H5 and H14 Dist= 4.22D+00. Add virtual bond connecting atoms H6 and H11 Dist= 4.22D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1624 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4085 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0929 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.4892 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1024 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.4905 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.3931 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.1624 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.1024 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.4905 calculate D2E/DX2 analytically ! ! R11 R(3,16) 1.3931 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0929 calculate D2E/DX2 analytically ! ! R13 R(4,19) 1.4892 calculate D2E/DX2 analytically ! ! R14 R(5,14) 2.2319 calculate D2E/DX2 analytically ! ! R15 R(6,11) 2.2319 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.1261 calculate D2E/DX2 analytically ! ! R17 R(9,11) 1.1224 calculate D2E/DX2 analytically ! ! R18 R(9,12) 1.523 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.1261 calculate D2E/DX2 analytically ! ! R20 R(12,14) 1.1224 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.3972 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.1006 calculate D2E/DX2 analytically ! ! R23 R(16,18) 1.1006 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.2206 calculate D2E/DX2 analytically ! ! R25 R(19,23) 1.409 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.2206 calculate D2E/DX2 analytically ! ! R27 R(20,23) 1.409 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 107.577 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 88.6201 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 100.0223 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 126.1483 calculate D2E/DX2 analytically ! ! A5 A(4,1,20) 106.9985 calculate D2E/DX2 analytically ! ! A6 A(5,1,20) 120.5096 calculate D2E/DX2 analytically ! ! A7 A(1,2,8) 98.0385 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 94.8361 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 96.7502 calculate D2E/DX2 analytically ! ! A10 A(8,2,12) 116.2572 calculate D2E/DX2 analytically ! ! A11 A(8,2,15) 119.9728 calculate D2E/DX2 analytically ! ! A12 A(12,2,15) 119.9215 calculate D2E/DX2 analytically ! ! A13 A(4,3,7) 98.0386 calculate D2E/DX2 analytically ! ! A14 A(4,3,9) 94.836 calculate D2E/DX2 analytically ! ! A15 A(4,3,16) 96.7502 calculate D2E/DX2 analytically ! ! A16 A(7,3,9) 116.2572 calculate D2E/DX2 analytically ! ! A17 A(7,3,16) 119.9728 calculate D2E/DX2 analytically ! ! A18 A(9,3,16) 119.9215 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 107.5771 calculate D2E/DX2 analytically ! ! A20 A(1,4,6) 126.1484 calculate D2E/DX2 analytically ! ! A21 A(1,4,19) 106.9985 calculate D2E/DX2 analytically ! ! A22 A(3,4,6) 88.6201 calculate D2E/DX2 analytically ! ! A23 A(3,4,19) 100.0222 calculate D2E/DX2 analytically ! ! A24 A(6,4,19) 120.5095 calculate D2E/DX2 analytically ! ! A25 A(1,5,14) 104.5946 calculate D2E/DX2 analytically ! ! A26 A(4,6,11) 104.5946 calculate D2E/DX2 analytically ! ! A27 A(3,9,10) 107.456 calculate D2E/DX2 analytically ! ! A28 A(3,9,11) 110.0826 calculate D2E/DX2 analytically ! ! A29 A(3,9,12) 113.5599 calculate D2E/DX2 analytically ! ! A30 A(10,9,11) 106.4388 calculate D2E/DX2 analytically ! ! A31 A(10,9,12) 109.0782 calculate D2E/DX2 analytically ! ! A32 A(11,9,12) 109.9447 calculate D2E/DX2 analytically ! ! A33 A(6,11,9) 99.9401 calculate D2E/DX2 analytically ! ! A34 A(2,12,9) 113.5599 calculate D2E/DX2 analytically ! ! A35 A(2,12,13) 107.4561 calculate D2E/DX2 analytically ! ! A36 A(2,12,14) 110.0826 calculate D2E/DX2 analytically ! ! A37 A(9,12,13) 109.0782 calculate D2E/DX2 analytically ! ! A38 A(9,12,14) 109.9447 calculate D2E/DX2 analytically ! ! A39 A(13,12,14) 106.4387 calculate D2E/DX2 analytically ! ! A40 A(5,14,12) 99.9401 calculate D2E/DX2 analytically ! ! A41 A(2,15,16) 118.2163 calculate D2E/DX2 analytically ! ! A42 A(2,15,17) 120.7315 calculate D2E/DX2 analytically ! ! A43 A(16,15,17) 120.3283 calculate D2E/DX2 analytically ! ! A44 A(3,16,15) 118.2163 calculate D2E/DX2 analytically ! ! A45 A(3,16,18) 120.7315 calculate D2E/DX2 analytically ! ! A46 A(15,16,18) 120.3283 calculate D2E/DX2 analytically ! ! A47 A(4,19,22) 134.7616 calculate D2E/DX2 analytically ! ! A48 A(4,19,23) 109.0179 calculate D2E/DX2 analytically ! ! A49 A(22,19,23) 116.2183 calculate D2E/DX2 analytically ! ! A50 A(1,20,21) 134.7616 calculate D2E/DX2 analytically ! ! A51 A(1,20,23) 109.0179 calculate D2E/DX2 analytically ! ! A52 A(21,20,23) 116.2183 calculate D2E/DX2 analytically ! ! A53 A(19,23,20) 107.9644 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) -179.1799 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 63.4113 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) -57.5262 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) 53.1354 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -64.2734 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,15) 174.7891 calculate D2E/DX2 analytically ! ! D7 D(20,1,2,8) -67.6245 calculate D2E/DX2 analytically ! ! D8 D(20,1,2,12) 174.9667 calculate D2E/DX2 analytically ! ! D9 D(20,1,2,15) 54.0291 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,6) -101.5443 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,19) 106.7223 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) 101.5443 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,6) -0.0001 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,19) -151.7334 calculate D2E/DX2 analytically ! ! D16 D(20,1,4,3) -106.7223 calculate D2E/DX2 analytically ! ! D17 D(20,1,4,6) 151.7334 calculate D2E/DX2 analytically ! ! D18 D(20,1,4,19) 0.0 calculate D2E/DX2 analytically ! ! D19 D(2,1,5,14) 38.7941 calculate D2E/DX2 analytically ! ! D20 D(4,1,5,14) -72.0909 calculate D2E/DX2 analytically ! ! D21 D(20,1,5,14) 139.6222 calculate D2E/DX2 analytically ! ! D22 D(2,1,20,21) 68.9002 calculate D2E/DX2 analytically ! ! D23 D(2,1,20,23) -111.6816 calculate D2E/DX2 analytically ! ! D24 D(4,1,20,21) -179.0939 calculate D2E/DX2 analytically ! ! D25 D(4,1,20,23) 0.3243 calculate D2E/DX2 analytically ! ! D26 D(5,1,20,21) -25.4445 calculate D2E/DX2 analytically ! ! D27 D(5,1,20,23) 153.9738 calculate D2E/DX2 analytically ! ! D28 D(1,2,12,9) -68.4373 calculate D2E/DX2 analytically ! ! D29 D(1,2,12,13) 170.8378 calculate D2E/DX2 analytically ! ! D30 D(1,2,12,14) 55.3181 calculate D2E/DX2 analytically ! ! D31 D(8,2,12,9) -169.8703 calculate D2E/DX2 analytically ! ! D32 D(8,2,12,13) 69.4048 calculate D2E/DX2 analytically ! ! D33 D(8,2,12,14) -46.1149 calculate D2E/DX2 analytically ! ! D34 D(15,2,12,9) 32.2119 calculate D2E/DX2 analytically ! ! D35 D(15,2,12,13) -88.513 calculate D2E/DX2 analytically ! ! D36 D(15,2,12,14) 155.9673 calculate D2E/DX2 analytically ! ! D37 D(1,2,15,16) 65.8822 calculate D2E/DX2 analytically ! ! D38 D(1,2,15,17) -104.4021 calculate D2E/DX2 analytically ! ! D39 D(8,2,15,16) 169.2274 calculate D2E/DX2 analytically ! ! D40 D(8,2,15,17) -1.057 calculate D2E/DX2 analytically ! ! D41 D(12,2,15,16) -33.6771 calculate D2E/DX2 analytically ! ! D42 D(12,2,15,17) 156.0385 calculate D2E/DX2 analytically ! ! D43 D(7,3,4,1) 179.1798 calculate D2E/DX2 analytically ! ! D44 D(7,3,4,6) -53.1354 calculate D2E/DX2 analytically ! ! D45 D(7,3,4,19) 67.6245 calculate D2E/DX2 analytically ! ! D46 D(9,3,4,1) -63.4114 calculate D2E/DX2 analytically ! ! D47 D(9,3,4,6) 64.2734 calculate D2E/DX2 analytically ! ! D48 D(9,3,4,19) -174.9667 calculate D2E/DX2 analytically ! ! D49 D(16,3,4,1) 57.5262 calculate D2E/DX2 analytically ! ! D50 D(16,3,4,6) -174.7891 calculate D2E/DX2 analytically ! ! D51 D(16,3,4,19) -54.0292 calculate D2E/DX2 analytically ! ! D52 D(4,3,9,10) -170.8379 calculate D2E/DX2 analytically ! ! D53 D(4,3,9,11) -55.3181 calculate D2E/DX2 analytically ! ! D54 D(4,3,9,12) 68.4373 calculate D2E/DX2 analytically ! ! D55 D(7,3,9,10) -69.4049 calculate D2E/DX2 analytically ! ! D56 D(7,3,9,11) 46.1149 calculate D2E/DX2 analytically ! ! D57 D(7,3,9,12) 169.8703 calculate D2E/DX2 analytically ! ! D58 D(16,3,9,10) 88.5129 calculate D2E/DX2 analytically ! ! D59 D(16,3,9,11) -155.9673 calculate D2E/DX2 analytically ! ! D60 D(16,3,9,12) -32.2119 calculate D2E/DX2 analytically ! ! D61 D(4,3,16,15) -65.8822 calculate D2E/DX2 analytically ! ! D62 D(4,3,16,18) 104.4022 calculate D2E/DX2 analytically ! ! D63 D(7,3,16,15) -169.2274 calculate D2E/DX2 analytically ! ! D64 D(7,3,16,18) 1.057 calculate D2E/DX2 analytically ! ! D65 D(9,3,16,15) 33.6771 calculate D2E/DX2 analytically ! ! D66 D(9,3,16,18) -156.0385 calculate D2E/DX2 analytically ! ! D67 D(1,4,6,11) 72.091 calculate D2E/DX2 analytically ! ! D68 D(3,4,6,11) -38.7941 calculate D2E/DX2 analytically ! ! D69 D(19,4,6,11) -139.6222 calculate D2E/DX2 analytically ! ! D70 D(1,4,19,22) 179.0939 calculate D2E/DX2 analytically ! ! D71 D(1,4,19,23) -0.3244 calculate D2E/DX2 analytically ! ! D72 D(3,4,19,22) -68.9001 calculate D2E/DX2 analytically ! ! D73 D(3,4,19,23) 111.6816 calculate D2E/DX2 analytically ! ! D74 D(6,4,19,22) 25.4445 calculate D2E/DX2 analytically ! ! D75 D(6,4,19,23) -153.9738 calculate D2E/DX2 analytically ! ! D76 D(1,5,14,12) -20.1323 calculate D2E/DX2 analytically ! ! D77 D(4,6,11,9) 20.1323 calculate D2E/DX2 analytically ! ! D78 D(3,9,11,6) 33.803 calculate D2E/DX2 analytically ! ! D79 D(10,9,11,6) 149.9629 calculate D2E/DX2 analytically ! ! D80 D(12,9,11,6) -92.0287 calculate D2E/DX2 analytically ! ! D81 D(3,9,12,2) 0.0 calculate D2E/DX2 analytically ! ! D82 D(3,9,12,13) 119.8073 calculate D2E/DX2 analytically ! ! D83 D(3,9,12,14) -123.8304 calculate D2E/DX2 analytically ! ! D84 D(10,9,12,2) -119.8073 calculate D2E/DX2 analytically ! ! D85 D(10,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D86 D(10,9,12,14) 116.3624 calculate D2E/DX2 analytically ! ! D87 D(11,9,12,2) 123.8304 calculate D2E/DX2 analytically ! ! D88 D(11,9,12,13) -116.3623 calculate D2E/DX2 analytically ! ! D89 D(11,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D90 D(2,12,14,5) -33.803 calculate D2E/DX2 analytically ! ! D91 D(9,12,14,5) 92.0287 calculate D2E/DX2 analytically ! ! D92 D(13,12,14,5) -149.9629 calculate D2E/DX2 analytically ! ! D93 D(2,15,16,3) 0.0 calculate D2E/DX2 analytically ! ! D94 D(2,15,16,18) -170.325 calculate D2E/DX2 analytically ! ! D95 D(17,15,16,3) 170.325 calculate D2E/DX2 analytically ! ! D96 D(17,15,16,18) 0.0 calculate D2E/DX2 analytically ! ! D97 D(4,19,23,20) 0.5275 calculate D2E/DX2 analytically ! ! D98 D(22,19,23,20) -179.012 calculate D2E/DX2 analytically ! ! D99 D(1,20,23,19) -0.5275 calculate D2E/DX2 analytically ! ! D100 D(21,20,23,19) 179.012 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.277317 -0.704245 -1.026173 2 6 0 -1.303470 -1.357259 0.296931 3 6 0 -1.303470 1.357259 0.296931 4 6 0 0.277316 0.704244 -1.026173 5 1 0 -0.142230 -1.348940 -1.802603 6 1 0 -0.142231 1.348940 -1.802603 7 1 0 -1.153387 2.444277 0.191687 8 1 0 -1.153387 -2.444277 0.191687 9 6 0 -2.401733 0.761483 -0.515814 10 1 0 -3.376312 1.129564 -0.088201 11 1 0 -2.352544 1.144359 -1.569775 12 6 0 -2.401733 -0.761483 -0.515814 13 1 0 -3.376312 -1.129564 -0.088202 14 1 0 -2.352544 -1.144359 -1.569775 15 6 0 -0.846099 -0.698621 1.436054 16 6 0 -0.846099 0.698621 1.436054 17 1 0 -0.349001 -1.254390 2.245624 18 1 0 -0.349001 1.254390 2.245624 19 6 0 1.466982 1.139616 -0.243261 20 6 0 1.466982 -1.139616 -0.243261 21 8 0 1.949485 -2.219570 0.057864 22 8 0 1.949484 2.219570 0.057864 23 8 0 2.154905 0.000000 0.218485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.162387 0.000000 3 C 2.915354 2.714518 0.000000 4 C 1.408489 2.915353 2.162387 0.000000 5 H 1.092929 2.399290 3.616633 2.234821 0.000000 6 H 2.234823 3.616633 2.399289 1.092930 2.697880 7 H 3.666509 3.805953 1.102365 2.560822 4.403195 8 H 2.560822 1.102365 3.805953 3.666508 2.489858 9 C 3.096148 2.521072 1.490532 2.727828 3.348890 10 H 4.194240 3.260259 2.120577 3.796009 4.420570 11 H 3.260216 3.292908 2.151854 2.721281 3.340095 12 C 2.727829 1.490532 2.521072 3.096147 2.665762 13 H 3.796010 2.120577 3.260259 4.194239 3.666958 14 H 2.721281 2.151854 3.292908 3.260215 2.231939 15 C 2.706410 1.393052 2.394459 3.048385 3.377461 16 C 3.048386 2.394459 1.393052 2.706410 3.895746 17 H 3.376328 2.172325 3.395457 3.864347 4.054607 18 H 3.864347 3.395457 2.172325 3.376328 4.817491 19 C 2.329823 3.768501 2.831003 1.489230 3.348734 20 C 1.489229 2.831003 3.768501 2.329823 2.250539 21 O 2.503496 3.373789 4.840720 3.538357 2.931656 22 O 3.538357 4.840720 3.373788 2.503497 4.535512 23 O 2.360185 3.716001 3.716001 2.360185 3.343840 6 7 8 9 10 6 H 0.000000 7 H 2.489858 0.000000 8 H 4.403195 4.888554 0.000000 9 C 2.665761 2.211497 3.512239 0.000000 10 H 3.666958 2.597730 4.218065 1.126118 0.000000 11 H 2.231938 2.496099 4.173612 1.122429 1.800939 12 C 3.348889 3.512239 2.211497 1.522966 2.169958 13 H 4.420569 4.218065 2.597730 2.169957 2.259128 14 H 3.340095 4.173612 2.496099 2.178414 2.900670 15 C 3.895746 3.394213 2.165685 2.891659 3.473844 16 C 3.377461 2.165685 3.394213 2.496745 2.985137 17 H 4.817491 4.306487 2.506297 3.987856 4.504951 18 H 4.054607 2.506297 4.306487 3.475947 3.824517 19 C 2.250540 2.959333 4.460919 3.896694 4.845786 20 C 3.348735 4.460919 2.959333 4.319192 5.350768 21 O 4.535513 5.603320 3.113875 5.305552 6.293024 22 O 2.931656 3.113874 5.603319 4.624739 5.438157 23 O 3.343841 4.113393 4.113393 4.677820 5.653701 11 12 13 14 15 11 H 0.000000 12 C 2.178414 0.000000 13 H 2.900670 1.126117 0.000000 14 H 2.288718 1.122429 1.800938 0.000000 15 C 3.834183 2.496745 2.985138 3.391617 0.000000 16 C 3.391617 2.891659 3.473844 3.834183 1.397242 17 H 4.932084 3.475947 3.824518 4.310865 1.100631 18 H 4.310865 3.987856 4.504952 4.932084 2.171811 19 C 4.043321 4.319192 5.350768 4.643809 3.398464 20 C 4.643809 3.896694 4.845786 4.043321 2.892217 21 O 5.698481 4.624740 5.438158 4.723636 3.468138 22 O 4.723635 5.305551 6.293023 5.698480 4.269723 23 O 4.982422 4.677820 5.653701 4.982422 3.313091 16 17 18 19 20 16 C 0.000000 17 H 2.171811 0.000000 18 H 1.100631 2.508780 0.000000 19 C 2.892217 3.901744 3.083102 0.000000 20 C 3.398464 3.083102 3.901744 2.279232 0.000000 21 O 4.269723 3.316761 4.705075 3.406995 1.220568 22 O 3.468138 4.705074 3.316760 1.220568 3.406995 23 O 3.313091 3.457214 3.457214 1.408961 1.408961 21 22 23 21 O 0.000000 22 O 4.439140 0.000000 23 O 2.234835 2.234835 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 0.277317 -0.704245 -1.026173 2 6 0 -1.303470 -1.357259 0.296931 3 6 0 -1.303470 1.357259 0.296931 4 6 0 0.277316 0.704244 -1.026173 5 1 0 -0.142230 -1.348940 -1.802603 6 1 0 -0.142231 1.348940 -1.802603 7 1 0 -1.153388 2.444277 0.191687 8 1 0 -1.153386 -2.444277 0.191687 9 6 0 -2.401733 0.761482 -0.515814 10 1 0 -3.376312 1.129563 -0.088201 11 1 0 -2.352544 1.144358 -1.569775 12 6 0 -2.401733 -0.761484 -0.515814 13 1 0 -3.376312 -1.129565 -0.088202 14 1 0 -2.352544 -1.144360 -1.569775 15 6 0 -0.846099 -0.698621 1.436054 16 6 0 -0.846099 0.698621 1.436054 17 1 0 -0.349001 -1.254390 2.245624 18 1 0 -0.349001 1.254390 2.245624 19 6 0 1.466982 1.139616 -0.243261 20 6 0 1.466982 -1.139616 -0.243261 21 8 0 1.949486 -2.219569 0.057864 22 8 0 1.949483 2.219571 0.057864 23 8 0 2.154905 0.000001 0.218485 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578009 0.8580960 0.6509524 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 817.5125477540 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.82D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 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. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.671565311 A.U. after 16 cycles NFock= 16 Conv=0.35D-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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641676. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.66D+02 7.48D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.01D+01 6.72D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.12D-01 1.33D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.13D-03 1.69D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 9.45D-06 4.25D-04. 55 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 8.44D-09 1.40D-05. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.25D-12 3.19D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 6.37D-15 9.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 410 with 72 vectors. Isotropic polarizability for W= 0.000000 110.12 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 -- -19.19841 -19.14153 -19.14153 -10.32382 -10.32380 Alpha occ. eigenvalues -- -10.23793 -10.23791 -10.23270 -10.23220 -10.22243 Alpha occ. eigenvalues -- -10.22221 -10.21137 -10.21082 -1.11399 -1.04311 Alpha occ. eigenvalues -- -1.00115 -0.88518 -0.81590 -0.77803 -0.77768 Alpha occ. eigenvalues -- -0.68095 -0.64026 -0.62702 -0.60723 -0.57686 Alpha occ. eigenvalues -- -0.53904 -0.50093 -0.49577 -0.48873 -0.46702 Alpha occ. eigenvalues -- -0.46129 -0.45216 -0.43710 -0.43248 -0.42402 Alpha occ. eigenvalues -- -0.42108 -0.39534 -0.39229 -0.37645 -0.36893 Alpha occ. eigenvalues -- -0.36101 -0.34773 -0.30568 -0.29584 -0.26611 Alpha occ. eigenvalues -- -0.26136 -0.24772 Alpha virt. eigenvalues -- -0.06251 -0.05625 0.01074 0.04501 0.05223 Alpha virt. eigenvalues -- 0.08421 0.09717 0.09847 0.12428 0.13495 Alpha virt. eigenvalues -- 0.13558 0.14865 0.16614 0.16977 0.17183 Alpha virt. eigenvalues -- 0.19119 0.21459 0.21596 0.22229 0.25201 Alpha virt. eigenvalues -- 0.27489 0.28180 0.29997 0.31302 0.38226 Alpha virt. eigenvalues -- 0.39912 0.41625 0.44838 0.45190 0.46608 Alpha virt. eigenvalues -- 0.48350 0.50127 0.52746 0.53591 0.54224 Alpha virt. eigenvalues -- 0.55816 0.56412 0.57448 0.59502 0.61924 Alpha virt. eigenvalues -- 0.62183 0.64067 0.65036 0.65398 0.67185 Alpha virt. eigenvalues -- 0.69724 0.71830 0.73808 0.75506 0.77843 Alpha virt. eigenvalues -- 0.77930 0.78048 0.80656 0.81106 0.81905 Alpha virt. eigenvalues -- 0.82648 0.83119 0.83545 0.84204 0.85171 Alpha virt. eigenvalues -- 0.85876 0.86679 0.89545 0.89675 0.91168 Alpha virt. eigenvalues -- 0.93861 0.94791 0.98149 1.00027 1.02017 Alpha virt. eigenvalues -- 1.03845 1.05672 1.06831 1.07408 1.08326 Alpha virt. eigenvalues -- 1.13797 1.16528 1.18808 1.20712 1.23726 Alpha virt. eigenvalues -- 1.24798 1.34647 1.35165 1.35397 1.38806 Alpha virt. eigenvalues -- 1.41220 1.41815 1.42893 1.45460 1.49299 Alpha virt. eigenvalues -- 1.50455 1.53757 1.55059 1.63600 1.63895 Alpha virt. eigenvalues -- 1.67079 1.72683 1.74109 1.74498 1.75812 Alpha virt. eigenvalues -- 1.76637 1.79674 1.80884 1.81909 1.83504 Alpha virt. eigenvalues -- 1.83509 1.85629 1.86087 1.87626 1.90424 Alpha virt. eigenvalues -- 1.92788 1.94041 1.97983 1.99225 2.02164 Alpha virt. eigenvalues -- 2.03921 2.04557 2.06165 2.07396 2.11823 Alpha virt. eigenvalues -- 2.12718 2.14606 2.21585 2.21692 2.26784 Alpha virt. eigenvalues -- 2.26855 2.28630 2.30127 2.32532 2.34741 Alpha virt. eigenvalues -- 2.38047 2.39141 2.41983 2.42178 2.44307 Alpha virt. eigenvalues -- 2.52345 2.57023 2.58451 2.62079 2.64499 Alpha virt. eigenvalues -- 2.65603 2.66220 2.67682 2.68541 2.70080 Alpha virt. eigenvalues -- 2.71776 2.76368 2.81116 2.87462 2.91525 Alpha virt. eigenvalues -- 2.99011 3.02165 3.10646 3.13161 3.21273 Alpha virt. eigenvalues -- 4.03965 4.09916 4.12340 4.18838 4.23813 Alpha virt. eigenvalues -- 4.36258 4.41473 4.42521 4.52074 4.54426 Alpha virt. eigenvalues -- 4.56300 4.76866 4.93630 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.427751 0.126060 -0.023932 0.360600 0.355226 -0.028810 2 C 0.126060 4.996294 -0.022787 -0.023932 -0.013892 0.001357 3 C -0.023932 -0.022787 4.996294 0.126060 0.001357 -0.013892 4 C 0.360600 -0.023932 0.126060 5.427751 -0.028810 0.355226 5 H 0.355226 -0.013892 0.001357 -0.028810 0.520867 -0.002786 6 H -0.028810 0.001357 -0.013892 0.355226 -0.002786 0.520867 7 H 0.001804 0.000205 0.365021 -0.016989 -0.000056 -0.000487 8 H -0.016989 0.365021 0.000205 0.001804 -0.000487 -0.000056 9 C -0.012852 -0.034011 0.373110 -0.019755 -0.000568 -0.004227 10 H 0.000193 0.001863 -0.036552 0.002831 0.000019 0.000080 11 H 0.001528 0.001794 -0.036346 -0.007592 -0.000402 0.006165 12 C -0.019755 0.373110 -0.034011 -0.012852 -0.004227 -0.000568 13 H 0.002831 -0.036552 0.001863 0.000193 0.000080 0.000019 14 H -0.007592 -0.036346 0.001794 0.001528 0.006165 -0.000402 15 C -0.008365 0.524854 -0.041440 -0.039000 0.000250 0.000961 16 C -0.039000 -0.041440 0.524854 -0.008364 0.000961 0.000250 17 H 0.000768 -0.046667 0.005408 0.000054 -0.000099 0.000009 18 H 0.000054 0.005408 -0.046667 0.000768 0.000009 -0.000099 19 C -0.026985 0.000403 -0.012065 0.303248 0.003186 -0.023725 20 C 0.303248 -0.012065 0.000403 -0.026985 -0.023725 0.003186 21 O -0.066713 -0.002205 0.000021 0.002923 0.000168 -0.000026 22 O 0.002923 0.000021 -0.002205 -0.066713 -0.000026 0.000168 23 O -0.091169 -0.001260 -0.001260 -0.091169 0.002134 0.002134 7 8 9 10 11 12 1 C 0.001804 -0.016989 -0.012852 0.000193 0.001528 -0.019755 2 C 0.000205 0.365021 -0.034011 0.001863 0.001794 0.373110 3 C 0.365021 0.000205 0.373110 -0.036552 -0.036346 -0.034011 4 C -0.016989 0.001804 -0.019755 0.002831 -0.007592 -0.012852 5 H -0.000056 -0.000487 -0.000568 0.000019 -0.000402 -0.004227 6 H -0.000487 -0.000056 -0.004227 0.000080 0.006165 -0.000568 7 H 0.555320 0.000000 -0.045554 -0.001212 -0.001694 0.005078 8 H 0.000000 0.555320 0.005078 -0.000108 -0.000168 -0.045554 9 C -0.045554 0.005078 5.076316 0.371553 0.364404 0.326604 10 H -0.001212 -0.000108 0.371553 0.576388 -0.033847 -0.033671 11 H -0.001694 -0.000168 0.364404 -0.033847 0.596070 -0.033348 12 C 0.005078 -0.045554 0.326604 -0.033671 -0.033348 5.076316 13 H -0.000108 -0.001212 -0.033671 -0.012930 0.004485 0.371553 14 H -0.000168 -0.001694 -0.033348 0.004485 -0.011639 0.364404 15 C 0.006225 -0.035903 -0.028821 0.001894 0.000720 -0.032823 16 C -0.035903 0.006225 -0.032823 -0.005292 0.003855 -0.028821 17 H -0.000111 -0.006021 -0.000099 0.000003 0.000013 0.004942 18 H -0.006021 -0.000111 0.004942 -0.000089 -0.000143 -0.000099 19 C -0.000021 -0.000036 0.001277 -0.000045 0.000374 0.000132 20 C -0.000036 -0.000021 0.000132 0.000005 -0.000031 0.001277 21 O 0.000000 0.002969 0.000000 0.000000 0.000000 0.000091 22 O 0.002969 0.000000 0.000091 -0.000001 0.000003 0.000000 23 O 0.000080 0.000080 -0.000014 0.000000 0.000000 -0.000014 13 14 15 16 17 18 1 C 0.002831 -0.007592 -0.008365 -0.039000 0.000768 0.000054 2 C -0.036552 -0.036346 0.524854 -0.041440 -0.046667 0.005408 3 C 0.001863 0.001794 -0.041440 0.524854 0.005408 -0.046667 4 C 0.000193 0.001528 -0.039000 -0.008364 0.000054 0.000768 5 H 0.000080 0.006165 0.000250 0.000961 -0.000099 0.000009 6 H 0.000019 -0.000402 0.000961 0.000250 0.000009 -0.000099 7 H -0.000108 -0.000168 0.006225 -0.035903 -0.000111 -0.006021 8 H -0.001212 -0.001694 -0.035903 0.006225 -0.006021 -0.000111 9 C -0.033671 -0.033348 -0.028821 -0.032823 -0.000099 0.004942 10 H -0.012930 0.004485 0.001894 -0.005292 0.000003 -0.000089 11 H 0.004485 -0.011639 0.000720 0.003855 0.000013 -0.000143 12 C 0.371553 0.364404 -0.032823 -0.028821 0.004942 -0.000099 13 H 0.576387 -0.033847 -0.005292 0.001894 -0.000089 0.000003 14 H -0.033847 0.596070 0.003855 0.000720 -0.000143 0.000013 15 C -0.005292 0.003855 4.902230 0.542495 0.371824 -0.043626 16 C 0.001894 0.000720 0.542495 4.902230 -0.043626 0.371824 17 H -0.000089 -0.000143 0.371824 -0.043626 0.551769 -0.005981 18 H 0.000003 0.000013 -0.043626 0.371824 -0.005981 0.551769 19 C 0.000005 -0.000031 -0.001310 -0.004642 -0.000083 0.001815 20 C -0.000045 0.000374 -0.004642 -0.001310 0.001815 -0.000083 21 O -0.000001 0.000003 -0.002488 0.000150 0.000360 0.000002 22 O 0.000000 0.000000 0.000150 -0.002488 0.000002 0.000360 23 O 0.000000 0.000000 0.002516 0.002516 -0.000332 -0.000332 19 20 21 22 23 1 C -0.026985 0.303248 -0.066713 0.002923 -0.091169 2 C 0.000403 -0.012065 -0.002205 0.000021 -0.001260 3 C -0.012065 0.000403 0.000021 -0.002205 -0.001260 4 C 0.303248 -0.026985 0.002923 -0.066713 -0.091169 5 H 0.003186 -0.023725 0.000168 -0.000026 0.002134 6 H -0.023725 0.003186 -0.000026 0.000168 0.002134 7 H -0.000021 -0.000036 0.000000 0.002969 0.000080 8 H -0.000036 -0.000021 0.002969 0.000000 0.000080 9 C 0.001277 0.000132 0.000000 0.000091 -0.000014 10 H -0.000045 0.000005 0.000000 -0.000001 0.000000 11 H 0.000374 -0.000031 0.000000 0.000003 0.000000 12 C 0.000132 0.001277 0.000091 0.000000 -0.000014 13 H 0.000005 -0.000045 -0.000001 0.000000 0.000000 14 H -0.000031 0.000374 0.000003 0.000000 0.000000 15 C -0.001310 -0.004642 -0.002488 0.000150 0.002516 16 C -0.004642 -0.001310 0.000150 -0.002488 0.002516 17 H -0.000083 0.001815 0.000360 0.000002 -0.000332 18 H 0.001815 -0.000083 0.000002 0.000360 -0.000332 19 C 4.347848 -0.026911 0.000584 0.598594 0.219057 20 C -0.026911 4.347848 0.598593 0.000584 0.219057 21 O 0.000584 0.598593 8.012536 -0.000041 -0.078194 22 O 0.598594 0.000584 -0.000041 8.012536 -0.078194 23 O 0.219057 0.219057 -0.078194 -0.078194 8.345052 Mulliken charges: 1 1 C -0.240824 2 C -0.125232 3 C -0.125232 4 C -0.240824 5 H 0.184655 6 H 0.184655 7 H 0.171656 8 H 0.171656 9 C -0.277763 10 H 0.164432 11 H 0.145799 12 C -0.277763 13 H 0.164432 14 H 0.145799 15 C -0.114263 16 C -0.114263 17 H 0.166285 18 H 0.166285 19 C 0.619332 20 C 0.619332 21 O -0.468734 22 O -0.468734 23 O -0.450687 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.056169 2 C 0.046425 3 C 0.046425 4 C -0.056169 9 C 0.032469 12 C 0.032469 15 C 0.052021 16 C 0.052021 19 C 0.619332 20 C 0.619332 21 O -0.468734 22 O -0.468734 23 O -0.450687 APT charges: 1 1 C -0.185766 2 C 0.170577 3 C 0.170576 4 C -0.185765 5 H 0.048317 6 H 0.048317 7 H 0.004265 8 H 0.004265 9 C 0.082726 10 H -0.031288 11 H -0.026142 12 C 0.082726 13 H -0.031288 14 H -0.026142 15 C -0.099842 16 C -0.099841 17 H 0.045804 18 H 0.045804 19 C 1.048437 20 C 1.048437 21 O -0.693586 22 O -0.693586 23 O -0.727005 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.137449 2 C 0.174841 3 C 0.174841 4 C -0.137448 9 C 0.025296 12 C 0.025296 15 C -0.054037 16 C -0.054037 19 C 1.048437 20 C 1.048437 21 O -0.693586 22 O -0.693586 23 O -0.727005 Electronic spatial extent (au): = 1899.7905 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.5282 Y= 0.0000 Z= -1.5907 Tot= 6.7192 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.4599 YY= -82.2000 ZZ= -69.3101 XY= 0.0000 XZ= -0.6204 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4699 YY= -4.2100 ZZ= 8.6799 XY= 0.0000 XZ= -0.6204 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.4366 YYY= 0.0000 ZZZ= 1.9455 XYY= -27.9506 XXY= 0.0000 XXZ= -8.4521 XZZ= 8.4979 YZZ= 0.0000 YYZ= -1.8217 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1280.2881 YYYY= -838.6746 ZZZZ= -357.5836 XXXY= 0.0001 XXXZ= -7.6637 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 15.3197 ZZZY= 0.0000 XXYY= -393.0473 XXZZ= -278.4773 YYZZ= -179.0952 XXYZ= 0.0000 YYXZ= -0.8524 ZZXY= 0.0000 N-N= 8.175125477540D+02 E-N=-3.062176794617D+03 KE= 6.068795995887D+02 Exact polarizability: 118.835 0.000 119.739 -0.819 0.000 91.785 Approx polarizability: 187.282 0.000 225.964 -13.710 0.000 167.641 Calling FoFJK, ICntrl= 100127 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 -0.000709981 -0.010388763 0.001303194 2 6 0.019287732 -0.012894024 -0.007516293 3 6 0.019287796 0.012893930 -0.007516386 4 6 -0.000709437 0.010389346 0.001303257 5 1 0.007120844 0.004845156 0.003321363 6 1 0.007120973 -0.004845501 0.003321560 7 1 -0.002236617 -0.009139809 0.004302428 8 1 -0.002236627 0.009139807 0.004302439 9 6 -0.023803517 0.020322450 -0.014124777 10 1 0.013870797 -0.003039076 -0.007575916 11 1 -0.003631978 -0.002420756 0.015859070 12 6 -0.023803337 -0.020322393 -0.014124962 13 1 0.013870668 0.003039018 -0.007575752 14 1 -0.003631925 0.002420774 0.015859043 15 6 -0.002469589 0.003251950 0.021390169 16 6 -0.002469584 -0.003251976 0.021390175 17 1 -0.002363681 0.004865841 -0.008302826 18 1 -0.002363684 -0.004865841 -0.008302823 19 6 0.035749471 0.020579138 0.012660056 20 6 0.035750193 -0.020579702 0.012660337 21 8 -0.024715032 0.015892988 -0.015468518 22 8 -0.024714757 -0.015892605 -0.015468409 23 8 -0.032198729 0.000000047 -0.011696429 ------------------------------------------------------------------- Cartesian Forces: Max 0.035750193 RMS 0.013966411 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027649462 RMS 0.005994221 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02768 0.00074 0.00163 0.00521 0.00708 Eigenvalues --- 0.00837 0.00992 0.01411 0.01429 0.01496 Eigenvalues --- 0.01503 0.01656 0.02010 0.02179 0.02631 Eigenvalues --- 0.02869 0.02873 0.03232 0.03658 0.03815 Eigenvalues --- 0.03883 0.04027 0.04148 0.04425 0.04575 Eigenvalues --- 0.05128 0.05737 0.06038 0.07039 0.07280 Eigenvalues --- 0.07938 0.09270 0.10660 0.11613 0.11948 Eigenvalues --- 0.12504 0.13134 0.15144 0.16612 0.22757 Eigenvalues --- 0.23065 0.23266 0.24432 0.25525 0.25681 Eigenvalues --- 0.26148 0.27746 0.28192 0.28930 0.29241 Eigenvalues --- 0.31306 0.32626 0.32734 0.32937 0.33000 Eigenvalues --- 0.33374 0.33450 0.34109 0.40288 0.41605 Eigenvalues --- 0.43899 0.80584 0.81747 Eigenvectors required to have negative eigenvalues: R8 R1 D65 D41 D60 1 0.51369 0.51369 -0.15035 0.15035 0.14413 D34 D66 D42 D17 D15 1 -0.14413 -0.14221 0.14221 0.13958 -0.13958 RFO step: Lambda0=1.503628533D-03 Lambda=-2.09783291D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.883 Iteration 1 RMS(Cart)= 0.02887261 RMS(Int)= 0.00071017 Iteration 2 RMS(Cart)= 0.00075215 RMS(Int)= 0.00018264 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00018263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08632 0.00073 0.00000 0.13883 0.13891 4.22523 R2 2.66166 0.00577 0.00000 -0.02255 -0.02252 2.63914 R3 2.06534 -0.00735 0.00000 -0.01872 -0.01869 2.04665 R4 2.81423 -0.00873 0.00000 -0.01697 -0.01699 2.79725 R5 2.08317 -0.00973 0.00000 -0.02467 -0.02467 2.05849 R6 2.81670 0.01094 0.00000 0.03512 0.03506 2.85176 R7 2.63249 0.01145 0.00000 -0.00261 -0.00270 2.62979 R8 4.08632 0.00073 0.00000 0.13883 0.13891 4.22523 R9 2.08317 -0.00973 0.00000 -0.02467 -0.02467 2.05849 R10 2.81670 0.01094 0.00000 0.03512 0.03506 2.85176 R11 2.63249 0.01145 0.00000 -0.00261 -0.00270 2.62979 R12 2.06534 -0.00735 0.00000 -0.01872 -0.01869 2.04665 R13 2.81424 -0.00873 0.00000 -0.01697 -0.01699 2.79725 R14 4.21775 0.00304 0.00000 0.05505 0.05507 4.27283 R15 4.21775 0.00304 0.00000 0.05505 0.05507 4.27282 R16 2.12805 -0.01587 0.00000 -0.04741 -0.04741 2.08064 R17 2.12108 -0.01488 0.00000 -0.04525 -0.04531 2.07578 R18 2.87799 0.01301 0.00000 0.04907 0.04914 2.92713 R19 2.12805 -0.01587 0.00000 -0.04741 -0.04741 2.08064 R20 2.12108 -0.01488 0.00000 -0.04525 -0.04531 2.07578 R21 2.64040 -0.00319 0.00000 0.00710 0.00691 2.64732 R22 2.07989 -0.00963 0.00000 -0.02315 -0.02315 2.05674 R23 2.07989 -0.00963 0.00000 -0.02315 -0.02315 2.05674 R24 2.30654 -0.02765 0.00000 -0.03309 -0.03309 2.27345 R25 2.66255 -0.00562 0.00000 -0.01706 -0.01699 2.64556 R26 2.30654 -0.02765 0.00000 -0.03309 -0.03309 2.27345 R27 2.66255 -0.00562 0.00000 -0.01706 -0.01699 2.64556 A1 1.87757 0.00032 0.00000 -0.00385 -0.00386 1.87372 A2 1.54671 0.00039 0.00000 -0.00845 -0.00839 1.53832 A3 1.74572 -0.00055 0.00000 -0.01338 -0.01337 1.73235 A4 2.20170 0.00101 0.00000 0.01171 0.01161 2.21331 A5 1.86748 0.00156 0.00000 0.00747 0.00733 1.87480 A6 2.10329 -0.00287 0.00000 -0.00718 -0.00730 2.09598 A7 1.71110 0.00047 0.00000 0.00132 0.00157 1.71266 A8 1.65520 -0.00217 0.00000 -0.01855 -0.01874 1.63647 A9 1.68861 0.00436 0.00000 0.02100 0.02097 1.70958 A10 2.02907 -0.00143 0.00000 0.00394 0.00393 2.03300 A11 2.09392 -0.00047 0.00000 -0.00890 -0.00908 2.08484 A12 2.09303 0.00082 0.00000 0.00327 0.00348 2.09650 A13 1.71110 0.00047 0.00000 0.00132 0.00157 1.71266 A14 1.65520 -0.00217 0.00000 -0.01855 -0.01873 1.63647 A15 1.68861 0.00436 0.00000 0.02100 0.02097 1.70958 A16 2.02907 -0.00143 0.00000 0.00394 0.00393 2.03300 A17 2.09392 -0.00047 0.00000 -0.00890 -0.00908 2.08484 A18 2.09303 0.00082 0.00000 0.00327 0.00348 2.09650 A19 1.87757 0.00032 0.00000 -0.00385 -0.00386 1.87372 A20 2.20171 0.00101 0.00000 0.01171 0.01161 2.21331 A21 1.86748 0.00156 0.00000 0.00747 0.00733 1.87480 A22 1.54671 0.00039 0.00000 -0.00845 -0.00839 1.53832 A23 1.74572 -0.00055 0.00000 -0.01338 -0.01337 1.73235 A24 2.10329 -0.00287 0.00000 -0.00718 -0.00730 2.09598 A25 1.82552 0.00031 0.00000 0.00545 0.00545 1.83097 A26 1.82552 0.00031 0.00000 0.00545 0.00545 1.83097 A27 1.87546 0.00026 0.00000 -0.00316 -0.00315 1.87231 A28 1.92130 0.00037 0.00000 0.00289 0.00296 1.92427 A29 1.98199 -0.00252 0.00000 -0.00887 -0.00895 1.97305 A30 1.85771 -0.00155 0.00000 -0.00788 -0.00790 1.84981 A31 1.90377 0.00195 0.00000 0.00605 0.00616 1.90994 A32 1.91890 0.00153 0.00000 0.01065 0.01054 1.92944 A33 1.74428 0.00201 0.00000 0.02238 0.02234 1.76663 A34 1.98199 -0.00252 0.00000 -0.00887 -0.00895 1.97305 A35 1.87546 0.00026 0.00000 -0.00316 -0.00315 1.87232 A36 1.92130 0.00037 0.00000 0.00289 0.00296 1.92427 A37 1.90377 0.00195 0.00000 0.00605 0.00616 1.90994 A38 1.91890 0.00153 0.00000 0.01065 0.01054 1.92944 A39 1.85771 -0.00155 0.00000 -0.00788 -0.00790 1.84981 A40 1.74428 0.00201 0.00000 0.02239 0.02234 1.76663 A41 2.06326 0.00023 0.00000 0.00576 0.00560 2.06887 A42 2.10716 -0.00046 0.00000 -0.00723 -0.00746 2.09970 A43 2.10013 -0.00019 0.00000 -0.00417 -0.00443 2.09569 A44 2.06326 0.00023 0.00000 0.00576 0.00560 2.06887 A45 2.10716 -0.00046 0.00000 -0.00723 -0.00746 2.09970 A46 2.10013 -0.00019 0.00000 -0.00417 -0.00443 2.09569 A47 2.35203 -0.01750 0.00000 -0.05800 -0.05788 2.29416 A48 1.90272 -0.00738 0.00000 -0.01903 -0.01948 1.88324 A49 2.02839 0.02490 0.00000 0.07721 0.07732 2.10572 A50 2.35203 -0.01750 0.00000 -0.05800 -0.05788 2.29416 A51 1.90272 -0.00738 0.00000 -0.01903 -0.01948 1.88324 A52 2.02839 0.02490 0.00000 0.07721 0.07732 2.10572 A53 1.88433 0.01161 0.00000 0.02257 0.02215 1.90649 D1 -3.12728 0.00168 0.00000 0.01840 0.01833 -3.10895 D2 1.10674 0.00350 0.00000 0.01791 0.01779 1.12453 D3 -1.00402 0.00233 0.00000 0.01450 0.01444 -0.98959 D4 0.92739 0.00037 0.00000 0.00991 0.00989 0.93728 D5 -1.12178 0.00220 0.00000 0.00942 0.00935 -1.11243 D6 3.05065 0.00103 0.00000 0.00602 0.00600 3.05664 D7 -1.18027 0.00327 0.00000 0.01987 0.01973 -1.16054 D8 3.05374 0.00509 0.00000 0.01938 0.01919 3.07293 D9 0.94299 0.00392 0.00000 0.01598 0.01583 0.95882 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.77228 -0.00125 0.00000 0.00879 0.00887 -1.76342 D12 1.86266 0.00018 0.00000 -0.01353 -0.01360 1.84905 D13 1.77228 0.00125 0.00000 -0.00879 -0.00887 1.76342 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.64825 0.00143 0.00000 -0.02232 -0.02247 -2.67072 D16 -1.86265 -0.00018 0.00000 0.01353 0.01360 -1.84905 D17 2.64825 -0.00143 0.00000 0.02232 0.02247 2.67072 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.67708 0.00031 0.00000 -0.00999 -0.00986 0.66723 D20 -1.25822 -0.00066 0.00000 -0.00156 -0.00131 -1.25953 D21 2.43687 -0.00035 0.00000 -0.03123 -0.03087 2.40599 D22 1.20254 -0.00099 0.00000 0.01551 0.01591 1.21844 D23 -1.94921 0.00103 0.00000 0.03902 0.03905 -1.91016 D24 -3.12578 -0.00036 0.00000 0.00829 0.00858 -3.11720 D25 0.00566 0.00166 0.00000 0.03180 0.03173 0.03739 D26 -0.44409 -0.00048 0.00000 0.03518 0.03529 -0.40880 D27 2.68735 0.00154 0.00000 0.05869 0.05843 2.74578 D28 -1.19446 -0.00139 0.00000 -0.01597 -0.01571 -1.21017 D29 2.98168 -0.00244 0.00000 -0.01584 -0.01572 2.96596 D30 0.96548 -0.00094 0.00000 -0.00625 -0.00616 0.95932 D31 -2.96480 -0.00053 0.00000 -0.00854 -0.00842 -2.97322 D32 1.21134 -0.00158 0.00000 -0.00841 -0.00844 1.20291 D33 -0.80486 -0.00008 0.00000 0.00118 0.00113 -0.80373 D34 0.56220 0.00256 0.00000 -0.00193 -0.00182 0.56039 D35 -1.54484 0.00151 0.00000 -0.00179 -0.00183 -1.54667 D36 2.72214 0.00301 0.00000 0.00779 0.00773 2.72988 D37 1.14986 -0.00327 0.00000 -0.01100 -0.01121 1.13865 D38 -1.82216 -0.00051 0.00000 0.02693 0.02680 -1.79536 D39 2.95357 -0.00013 0.00000 0.00130 0.00115 2.95473 D40 -0.01845 0.00263 0.00000 0.03923 0.03916 0.02072 D41 -0.58778 -0.00352 0.00000 -0.00260 -0.00267 -0.59044 D42 2.72339 -0.00076 0.00000 0.03533 0.03534 2.75873 D43 3.12728 -0.00168 0.00000 -0.01840 -0.01833 3.10895 D44 -0.92739 -0.00037 0.00000 -0.00991 -0.00989 -0.93728 D45 1.18027 -0.00327 0.00000 -0.01987 -0.01973 1.16054 D46 -1.10674 -0.00350 0.00000 -0.01790 -0.01779 -1.12453 D47 1.12178 -0.00220 0.00000 -0.00942 -0.00935 1.11243 D48 -3.05375 -0.00509 0.00000 -0.01938 -0.01919 -3.07293 D49 1.00402 -0.00233 0.00000 -0.01450 -0.01444 0.98959 D50 -3.05064 -0.00103 0.00000 -0.00602 -0.00600 -3.05664 D51 -0.94299 -0.00392 0.00000 -0.01598 -0.01583 -0.95882 D52 -2.98168 0.00244 0.00000 0.01584 0.01572 -2.96596 D53 -0.96548 0.00094 0.00000 0.00625 0.00616 -0.95932 D54 1.19446 0.00139 0.00000 0.01597 0.01571 1.21017 D55 -1.21134 0.00158 0.00000 0.00841 0.00844 -1.20291 D56 0.80486 0.00008 0.00000 -0.00118 -0.00113 0.80373 D57 2.96480 0.00053 0.00000 0.00854 0.00842 2.97322 D58 1.54484 -0.00151 0.00000 0.00179 0.00183 1.54667 D59 -2.72214 -0.00301 0.00000 -0.00779 -0.00773 -2.72988 D60 -0.56220 -0.00256 0.00000 0.00193 0.00182 -0.56039 D61 -1.14986 0.00327 0.00000 0.01100 0.01121 -1.13865 D62 1.82216 0.00051 0.00000 -0.02693 -0.02680 1.79536 D63 -2.95357 0.00013 0.00000 -0.00130 -0.00115 -2.95473 D64 0.01845 -0.00263 0.00000 -0.03923 -0.03916 -0.02072 D65 0.58778 0.00352 0.00000 0.00260 0.00267 0.59044 D66 -2.72339 0.00076 0.00000 -0.03533 -0.03534 -2.75873 D67 1.25823 0.00066 0.00000 0.00156 0.00131 1.25953 D68 -0.67708 -0.00031 0.00000 0.00999 0.00986 -0.66723 D69 -2.43687 0.00035 0.00000 0.03123 0.03087 -2.40599 D70 3.12578 0.00036 0.00000 -0.00829 -0.00858 3.11720 D71 -0.00566 -0.00166 0.00000 -0.03180 -0.03173 -0.03739 D72 -1.20253 0.00099 0.00000 -0.01551 -0.01591 -1.21844 D73 1.94921 -0.00103 0.00000 -0.03902 -0.03905 1.91016 D74 0.44409 0.00048 0.00000 -0.03518 -0.03529 0.40880 D75 -2.68735 -0.00154 0.00000 -0.05869 -0.05843 -2.74578 D76 -0.35137 0.00089 0.00000 0.00063 0.00090 -0.35047 D77 0.35138 -0.00089 0.00000 -0.00063 -0.00091 0.35047 D78 0.58997 0.00025 0.00000 0.01779 0.01783 0.60780 D79 2.61735 -0.00011 0.00000 0.01118 0.01127 2.62861 D80 -1.60620 0.00213 0.00000 0.01950 0.01962 -1.58658 D81 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 2.09103 0.00005 0.00000 -0.00552 -0.00550 2.08553 D83 -2.16125 0.00018 0.00000 -0.00550 -0.00541 -2.16666 D84 -2.09103 -0.00005 0.00000 0.00552 0.00550 -2.08553 D85 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D86 2.03091 0.00012 0.00000 0.00002 0.00008 2.03099 D87 2.16125 -0.00018 0.00000 0.00550 0.00541 2.16666 D88 -2.03091 -0.00012 0.00000 -0.00002 -0.00008 -2.03099 D89 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D90 -0.58997 -0.00025 0.00000 -0.01779 -0.01783 -0.60780 D91 1.60620 -0.00213 0.00000 -0.01950 -0.01962 1.58658 D92 -2.61735 0.00011 0.00000 -0.01118 -0.01127 -2.62861 D93 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D94 -2.97273 0.00277 0.00000 0.03809 0.03823 -2.93450 D95 2.97273 -0.00277 0.00000 -0.03809 -0.03823 2.93450 D96 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D97 0.00921 0.00276 0.00000 0.05183 0.05242 0.06163 D98 -3.12435 0.00140 0.00000 0.03399 0.03307 -3.09128 D99 -0.00921 -0.00276 0.00000 -0.05183 -0.05242 -0.06163 D100 3.12435 -0.00140 0.00000 -0.03399 -0.03307 3.09128 Item Value Threshold Converged? Maximum Force 0.027649 0.000450 NO RMS Force 0.005994 0.000300 NO Maximum Displacement 0.131381 0.001800 NO RMS Displacement 0.028835 0.001200 NO Predicted change in Energy=-1.055437D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.317610 -0.698287 -1.051375 2 6 0 -1.310822 -1.365275 0.327959 3 6 0 -1.310822 1.365275 0.327959 4 6 0 0.317610 0.698287 -1.051375 5 1 0 -0.105788 -1.347256 -1.808046 6 1 0 -0.105788 1.347256 -1.808046 7 1 0 -1.154914 2.439938 0.242028 8 1 0 -1.154915 -2.439939 0.242028 9 6 0 -2.408838 0.774484 -0.522142 10 1 0 -3.366303 1.140770 -0.120445 11 1 0 -2.344128 1.160046 -1.548667 12 6 0 -2.408838 -0.774484 -0.522142 13 1 0 -3.366303 -1.140770 -0.120445 14 1 0 -2.344128 -1.160046 -1.548667 15 6 0 -0.878744 -0.700451 1.471607 16 6 0 -0.878744 0.700450 1.471607 17 1 0 -0.371821 -1.245866 2.265412 18 1 0 -0.371821 1.245866 2.265412 19 6 0 1.491378 1.141392 -0.265861 20 6 0 1.491379 -1.141392 -0.265860 21 8 0 1.910776 -2.239952 -0.011660 22 8 0 1.910775 2.239953 -0.011660 23 8 0 2.136109 0.000000 0.225526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.235895 0.000000 3 C 2.968609 2.730550 0.000000 4 C 1.396574 2.968609 2.235895 0.000000 5 H 1.083041 2.452540 3.656836 2.221725 0.000000 6 H 2.221726 3.656836 2.452539 1.083041 2.694512 7 H 3.699957 3.809375 1.089309 2.621940 4.432416 8 H 2.621940 1.089309 3.809375 3.699956 2.549004 9 C 3.143670 2.550859 1.509087 2.778382 3.385170 10 H 4.221372 3.272053 2.115767 3.825393 4.435001 11 H 3.284136 3.311600 2.152107 2.746883 3.371055 12 C 2.778383 1.509087 2.550859 3.143670 2.699196 13 H 3.825394 2.115767 3.272053 4.221371 3.677172 14 H 2.746884 2.152107 3.311599 3.284136 2.261082 15 C 2.792258 1.391623 2.400384 3.123006 3.431027 16 C 3.123006 2.400384 1.391623 2.792258 3.942929 17 H 3.431651 2.156318 3.384302 3.905908 4.083395 18 H 3.905908 3.384302 2.156318 3.431651 4.836126 19 C 2.319307 3.806354 2.873164 1.480239 3.335063 20 C 1.480239 2.873165 3.806354 2.319307 2.229721 21 O 2.448656 3.355458 4.846824 3.500348 2.844370 22 O 3.500348 4.846823 3.355457 2.448656 4.490167 23 O 2.329167 3.708882 3.708881 2.329167 3.313098 6 7 8 9 10 6 H 0.000000 7 H 2.549004 0.000000 8 H 4.432416 4.879877 0.000000 9 C 2.699195 2.220364 3.533949 0.000000 10 H 3.677171 2.590264 4.224109 1.101029 0.000000 11 H 2.261081 2.501788 4.192935 1.098453 1.756426 12 C 3.385169 3.533949 2.220364 1.548969 2.178601 13 H 4.435000 4.224110 2.590264 2.178601 2.281540 14 H 3.371054 4.192935 2.501788 2.190970 2.894549 15 C 3.942929 3.383811 2.148012 2.914044 3.480327 16 C 3.431027 2.148012 3.383811 2.514300 2.986045 17 H 4.836126 4.276970 2.476515 4.000214 4.511681 18 H 4.083394 2.476515 4.276970 3.484551 3.830181 19 C 2.229721 2.991160 4.481824 3.925810 4.859858 20 C 3.335063 4.481824 2.991161 4.352924 5.369030 21 O 4.490167 5.600374 3.082663 5.292115 6.268069 22 O 2.844369 3.082662 5.600374 4.589907 5.391437 23 O 3.313098 4.096877 4.096878 4.670693 5.630061 11 12 13 14 15 11 H 0.000000 12 C 2.190970 0.000000 13 H 2.894549 1.101029 0.000000 14 H 2.320092 1.098453 1.756426 0.000000 15 C 3.838079 2.514300 2.986045 3.388309 0.000000 16 C 3.388309 2.914044 3.480327 3.838079 1.400901 17 H 4.921951 3.484551 3.830181 4.294713 1.088382 18 H 4.294713 4.000214 4.511682 4.921951 2.162231 19 C 4.044385 4.352924 5.369030 4.653313 3.468236 20 C 4.653313 3.925811 4.859858 4.044385 2.971650 21 O 5.659204 4.589908 5.391438 4.651107 3.514480 22 O 4.651106 5.292115 6.268068 5.659203 4.315955 23 O 4.956409 4.670693 5.630062 4.956409 3.336569 16 17 18 19 20 16 C 0.000000 17 H 2.162231 0.000000 18 H 1.088382 2.491732 0.000000 19 C 2.971650 3.946879 3.144800 0.000000 20 C 3.468236 3.144800 3.946879 2.282784 0.000000 21 O 4.315955 3.373946 4.748287 3.416724 1.203057 22 O 3.514479 4.748287 3.373945 1.203057 3.416724 23 O 3.336568 3.464539 3.464538 1.399969 1.399969 21 22 23 21 O 0.000000 22 O 4.479905 0.000000 23 O 2.263718 2.263718 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 0.348000 -0.698287 -1.034765 2 6 0 -1.313275 -1.365275 0.304832 3 6 0 -1.313275 1.365275 0.304832 4 6 0 0.347999 0.698287 -1.034765 5 1 0 -0.056998 -1.347256 -1.801443 6 1 0 -0.056998 1.347256 -1.801443 7 1 0 -1.155337 2.439938 0.222692 8 1 0 -1.155337 -2.439939 0.222692 9 6 0 -2.390436 0.774484 -0.571543 10 1 0 -3.357325 1.140770 -0.193090 11 1 0 -2.300950 1.160046 -1.596205 12 6 0 -2.390436 -0.774485 -0.571543 13 1 0 -3.357325 -1.140770 -0.193091 14 1 0 -2.300950 -1.160046 -1.596205 15 6 0 -0.908947 -0.700451 1.458583 16 6 0 -0.908947 0.700450 1.458583 17 1 0 -0.421345 -1.245866 2.264401 18 1 0 -0.421345 1.245866 2.264401 19 6 0 1.502452 1.141392 -0.221129 20 6 0 1.502452 -1.141392 -0.221129 21 8 0 1.915587 -2.239952 0.043128 22 8 0 1.915586 2.239953 0.043128 23 8 0 2.135125 0.000000 0.285687 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2328937 0.8528908 0.6482191 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.0700076968 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.29D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.000000 0.009370 0.000000 Ang= -1.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.682051073 A.U. after 14 cycles NFock= 14 Conv=0.43D-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. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.74D+02 8.22D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.16D+01 6.55D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.18D-01 1.35D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.51D-03 1.70D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.10D-05 5.74D-04. 56 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 9.41D-09 1.49D-05. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.65D-12 3.19D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 7.09D-15 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 411 with 72 vectors. Isotropic polarizability for W= 0.000000 109.70 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. Calling FoFJK, ICntrl= 100127 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 -0.000590615 -0.001742887 -0.000638540 2 6 0.006346190 -0.001191705 -0.002514653 3 6 0.006346205 0.001191658 -0.002514678 4 6 -0.000590422 0.001743025 -0.000638519 5 1 0.002010505 0.000936023 -0.000076703 6 1 0.002010510 -0.000936099 -0.000076696 7 1 -0.000777770 -0.001072202 0.001639518 8 1 -0.000777774 0.001072201 0.001639520 9 6 -0.004277138 0.003626193 -0.002172843 10 1 0.001573704 -0.000252160 -0.000873421 11 1 -0.001354319 0.000451520 0.002348789 12 6 -0.004277129 -0.003626199 -0.002172897 13 1 0.001573713 0.000252165 -0.000873381 14 1 -0.001354295 -0.000451510 0.002348780 15 6 -0.003551806 0.000460717 0.005231170 16 6 -0.003551809 -0.000460714 0.005231170 17 1 0.000616328 0.000738099 -0.001719188 18 1 0.000616329 -0.000738100 -0.001719188 19 6 0.006233804 0.001936175 0.001602465 20 6 0.006233909 -0.001936202 0.001602463 21 8 -0.002641717 -0.000097510 -0.002957359 22 8 -0.002641693 0.000097503 -0.002957368 23 8 -0.007174709 0.000000010 0.000261558 ------------------------------------------------------------------- Cartesian Forces: Max 0.007174709 RMS 0.002631793 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004796393 RMS 0.001046753 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.02329 0.00086 0.00220 0.00525 0.00651 Eigenvalues --- 0.00928 0.00968 0.01340 0.01435 0.01455 Eigenvalues --- 0.01500 0.01677 0.01843 0.02062 0.02501 Eigenvalues --- 0.02540 0.02781 0.03241 0.03551 0.03821 Eigenvalues --- 0.03964 0.04072 0.04196 0.04229 0.04592 Eigenvalues --- 0.04869 0.05674 0.05857 0.06289 0.07116 Eigenvalues --- 0.07188 0.09067 0.10788 0.11709 0.11960 Eigenvalues --- 0.12851 0.13272 0.14897 0.17184 0.21926 Eigenvalues --- 0.22003 0.24067 0.24410 0.25736 0.27512 Eigenvalues --- 0.29109 0.29651 0.29678 0.32235 0.32546 Eigenvalues --- 0.33370 0.33586 0.34765 0.35323 0.35538 Eigenvalues --- 0.35565 0.35738 0.35830 0.40478 0.41656 Eigenvalues --- 0.43825 0.90216 0.91148 Eigenvectors required to have negative eigenvalues: R8 R1 D65 D41 D60 1 0.52237 0.52237 -0.14882 0.14882 0.14161 D34 D17 D15 D66 D42 1 -0.14161 0.13933 -0.13933 -0.13671 0.13671 RFO step: Lambda0=6.489776305D-05 Lambda=-2.37732603D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01970719 RMS(Int)= 0.00072240 Iteration 2 RMS(Cart)= 0.00080988 RMS(Int)= 0.00021578 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00021578 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22523 0.00107 0.00000 0.05654 0.05662 4.28185 R2 2.63914 0.00145 0.00000 -0.00575 -0.00592 2.63322 R3 2.04665 -0.00098 0.00000 -0.00274 -0.00273 2.04392 R4 2.79725 -0.00051 0.00000 -0.00153 -0.00155 2.79569 R5 2.05849 -0.00130 0.00000 -0.00350 -0.00350 2.05499 R6 2.85176 0.00247 0.00000 0.01081 0.01062 2.86238 R7 2.62979 0.00229 0.00000 -0.00127 -0.00129 2.62850 R8 4.22523 0.00107 0.00000 0.05654 0.05662 4.28185 R9 2.05849 -0.00130 0.00000 -0.00350 -0.00350 2.05499 R10 2.85176 0.00247 0.00000 0.01081 0.01062 2.86238 R11 2.62979 0.00229 0.00000 -0.00127 -0.00129 2.62850 R12 2.04665 -0.00098 0.00000 -0.00274 -0.00273 2.04392 R13 2.79725 -0.00051 0.00000 -0.00153 -0.00155 2.79569 R14 4.27283 0.00127 0.00000 0.11399 0.11407 4.38690 R15 4.27282 0.00127 0.00000 0.11399 0.11407 4.38690 R16 2.08064 -0.00177 0.00000 -0.00575 -0.00575 2.07489 R17 2.07578 -0.00173 0.00000 -0.00621 -0.00628 2.06950 R18 2.92713 0.00316 0.00000 0.01686 0.01703 2.94415 R19 2.08064 -0.00177 0.00000 -0.00575 -0.00575 2.07489 R20 2.07578 -0.00173 0.00000 -0.00621 -0.00628 2.06950 R21 2.64732 -0.00056 0.00000 0.00389 0.00384 2.65116 R22 2.05674 -0.00133 0.00000 -0.00325 -0.00325 2.05349 R23 2.05674 -0.00133 0.00000 -0.00325 -0.00325 2.05349 R24 2.27345 -0.00146 0.00000 -0.00238 -0.00238 2.27106 R25 2.64556 -0.00036 0.00000 -0.00072 -0.00067 2.64489 R26 2.27345 -0.00146 0.00000 -0.00238 -0.00238 2.27106 R27 2.64556 -0.00036 0.00000 -0.00072 -0.00067 2.64489 A1 1.87372 -0.00003 0.00000 -0.00311 -0.00311 1.87061 A2 1.53832 0.00033 0.00000 0.01851 0.01859 1.55691 A3 1.73235 -0.00017 0.00000 -0.01903 -0.01907 1.71328 A4 2.21331 0.00022 0.00000 -0.00142 -0.00153 2.21178 A5 1.87480 0.00031 0.00000 0.00206 0.00171 1.87652 A6 2.09598 -0.00065 0.00000 -0.00047 -0.00002 2.09597 A7 1.71266 0.00019 0.00000 0.00798 0.00804 1.72071 A8 1.63647 -0.00045 0.00000 0.00475 0.00472 1.64118 A9 1.70958 0.00152 0.00000 0.01746 0.01754 1.72712 A10 2.03300 -0.00016 0.00000 0.00295 0.00278 2.03578 A11 2.08484 -0.00027 0.00000 -0.00767 -0.00795 2.07689 A12 2.09650 -0.00008 0.00000 -0.00717 -0.00725 2.08925 A13 1.71266 0.00019 0.00000 0.00798 0.00804 1.72071 A14 1.63647 -0.00045 0.00000 0.00475 0.00472 1.64118 A15 1.70958 0.00152 0.00000 0.01746 0.01754 1.72712 A16 2.03300 -0.00016 0.00000 0.00295 0.00278 2.03578 A17 2.08484 -0.00027 0.00000 -0.00767 -0.00795 2.07689 A18 2.09650 -0.00008 0.00000 -0.00717 -0.00725 2.08925 A19 1.87372 -0.00003 0.00000 -0.00311 -0.00311 1.87061 A20 2.21331 0.00022 0.00000 -0.00142 -0.00153 2.21178 A21 1.87480 0.00031 0.00000 0.00206 0.00171 1.87652 A22 1.53832 0.00033 0.00000 0.01851 0.01859 1.55691 A23 1.73235 -0.00017 0.00000 -0.01903 -0.01907 1.71328 A24 2.09598 -0.00065 0.00000 -0.00047 -0.00002 2.09597 A25 1.83097 0.00000 0.00000 -0.01835 -0.01844 1.81253 A26 1.83097 0.00000 0.00000 -0.01835 -0.01844 1.81253 A27 1.87231 0.00007 0.00000 -0.00349 -0.00341 1.86890 A28 1.92427 0.00000 0.00000 0.00304 0.00279 1.92706 A29 1.97305 -0.00061 0.00000 -0.00427 -0.00434 1.96870 A30 1.84981 -0.00033 0.00000 -0.00405 -0.00407 1.84574 A31 1.90994 0.00044 0.00000 -0.00092 -0.00101 1.90893 A32 1.92944 0.00045 0.00000 0.00923 0.00954 1.93898 A33 1.76663 0.00042 0.00000 -0.00207 -0.00216 1.76447 A34 1.97305 -0.00061 0.00000 -0.00427 -0.00434 1.96870 A35 1.87232 0.00007 0.00000 -0.00349 -0.00341 1.86890 A36 1.92427 0.00000 0.00000 0.00304 0.00279 1.92706 A37 1.90994 0.00044 0.00000 -0.00092 -0.00101 1.90893 A38 1.92944 0.00045 0.00000 0.00923 0.00954 1.93898 A39 1.84981 -0.00033 0.00000 -0.00405 -0.00407 1.84574 A40 1.76663 0.00042 0.00000 -0.00207 -0.00216 1.76447 A41 2.06887 0.00006 0.00000 0.00005 -0.00004 2.06883 A42 2.09970 -0.00022 0.00000 -0.00338 -0.00371 2.09599 A43 2.09569 -0.00006 0.00000 -0.00420 -0.00455 2.09115 A44 2.06887 0.00006 0.00000 0.00005 -0.00004 2.06883 A45 2.09970 -0.00022 0.00000 -0.00338 -0.00371 2.09599 A46 2.09569 -0.00006 0.00000 -0.00420 -0.00455 2.09115 A47 2.29416 -0.00333 0.00000 -0.01209 -0.01161 2.28255 A48 1.88324 -0.00147 0.00000 -0.00683 -0.00779 1.87545 A49 2.10572 0.00480 0.00000 0.01892 0.01940 2.12512 A50 2.29416 -0.00333 0.00000 -0.01209 -0.01161 2.28255 A51 1.88324 -0.00147 0.00000 -0.00683 -0.00779 1.87545 A52 2.10572 0.00480 0.00000 0.01892 0.01940 2.12512 A53 1.90649 0.00222 0.00000 0.00360 0.00220 1.90869 D1 -3.10895 0.00061 0.00000 0.00859 0.00860 -3.10035 D2 1.12453 0.00083 0.00000 0.00347 0.00357 1.12810 D3 -0.98959 0.00076 0.00000 0.00703 0.00703 -0.98256 D4 0.93728 0.00025 0.00000 0.00386 0.00388 0.94117 D5 -1.11243 0.00048 0.00000 -0.00127 -0.00114 -1.11357 D6 3.05664 0.00041 0.00000 0.00229 0.00232 3.05896 D7 -1.16054 0.00087 0.00000 0.00228 0.00205 -1.15849 D8 3.07293 0.00109 0.00000 -0.00284 -0.00298 3.06996 D9 0.95882 0.00102 0.00000 0.00072 0.00048 0.95930 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.76342 -0.00052 0.00000 -0.02144 -0.02151 -1.78492 D12 1.84905 -0.00007 0.00000 -0.02188 -0.02204 1.82702 D13 1.76342 0.00052 0.00000 0.02144 0.02151 1.78492 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.67072 0.00045 0.00000 -0.00044 -0.00053 -2.67124 D16 -1.84905 0.00007 0.00000 0.02188 0.02204 -1.82702 D17 2.67072 -0.00045 0.00000 0.00044 0.00053 2.67124 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.66723 -0.00007 0.00000 -0.01935 -0.01897 0.64825 D20 -1.25953 -0.00035 0.00000 -0.02960 -0.02930 -1.28883 D21 2.40599 -0.00011 0.00000 -0.03063 -0.03022 2.37578 D22 1.21844 0.00031 0.00000 0.06148 0.06150 1.27994 D23 -1.91016 0.00082 0.00000 0.06085 0.06078 -1.84938 D24 -3.11720 0.00031 0.00000 0.05106 0.05103 -3.06617 D25 0.03739 0.00082 0.00000 0.05043 0.05032 0.08770 D26 -0.40880 0.00015 0.00000 0.05109 0.05098 -0.35782 D27 2.74578 0.00066 0.00000 0.05046 0.05027 2.79605 D28 -1.21017 -0.00038 0.00000 -0.00216 -0.00221 -1.21237 D29 2.96596 -0.00060 0.00000 0.00398 0.00399 2.96995 D30 0.95932 -0.00024 0.00000 0.00914 0.00926 0.96858 D31 -2.97322 -0.00034 0.00000 -0.01413 -0.01425 -2.98746 D32 1.20291 -0.00055 0.00000 -0.00798 -0.00805 1.19486 D33 -0.80373 -0.00019 0.00000 -0.00283 -0.00278 -0.80651 D34 0.56039 0.00111 0.00000 0.01983 0.01976 0.58014 D35 -1.54667 0.00089 0.00000 0.02597 0.02595 -1.52072 D36 2.72988 0.00125 0.00000 0.03113 0.03122 2.76110 D37 1.13865 -0.00100 0.00000 -0.00784 -0.00795 1.13070 D38 -1.79536 0.00021 0.00000 0.03344 0.03338 -1.76198 D39 2.95473 0.00008 0.00000 0.01018 0.01002 2.96474 D40 0.02072 0.00130 0.00000 0.05146 0.05135 0.07206 D41 -0.59044 -0.00138 0.00000 -0.02241 -0.02240 -0.61284 D42 2.75873 -0.00017 0.00000 0.01886 0.01893 2.77766 D43 3.10895 -0.00061 0.00000 -0.00859 -0.00860 3.10035 D44 -0.93728 -0.00025 0.00000 -0.00386 -0.00389 -0.94117 D45 1.16054 -0.00087 0.00000 -0.00228 -0.00205 1.15849 D46 -1.12453 -0.00083 0.00000 -0.00347 -0.00357 -1.12810 D47 1.11243 -0.00048 0.00000 0.00126 0.00114 1.11357 D48 -3.07293 -0.00109 0.00000 0.00284 0.00298 -3.06996 D49 0.98959 -0.00076 0.00000 -0.00703 -0.00703 0.98256 D50 -3.05664 -0.00041 0.00000 -0.00229 -0.00232 -3.05896 D51 -0.95882 -0.00102 0.00000 -0.00072 -0.00048 -0.95930 D52 -2.96596 0.00060 0.00000 -0.00398 -0.00399 -2.96995 D53 -0.95932 0.00024 0.00000 -0.00914 -0.00926 -0.96858 D54 1.21017 0.00038 0.00000 0.00216 0.00221 1.21237 D55 -1.20291 0.00055 0.00000 0.00798 0.00805 -1.19486 D56 0.80373 0.00019 0.00000 0.00283 0.00278 0.80651 D57 2.97322 0.00034 0.00000 0.01413 0.01425 2.98746 D58 1.54667 -0.00089 0.00000 -0.02597 -0.02595 1.52072 D59 -2.72988 -0.00125 0.00000 -0.03113 -0.03122 -2.76110 D60 -0.56039 -0.00111 0.00000 -0.01983 -0.01976 -0.58014 D61 -1.13865 0.00100 0.00000 0.00784 0.00795 -1.13070 D62 1.79536 -0.00021 0.00000 -0.03344 -0.03338 1.76198 D63 -2.95473 -0.00008 0.00000 -0.01018 -0.01002 -2.96474 D64 -0.02072 -0.00130 0.00000 -0.05146 -0.05135 -0.07206 D65 0.59044 0.00138 0.00000 0.02241 0.02240 0.61284 D66 -2.75873 0.00017 0.00000 -0.01886 -0.01893 -2.77766 D67 1.25953 0.00035 0.00000 0.02960 0.02930 1.28883 D68 -0.66723 0.00007 0.00000 0.01935 0.01898 -0.64825 D69 -2.40599 0.00011 0.00000 0.03063 0.03022 -2.37578 D70 3.11720 -0.00031 0.00000 -0.05106 -0.05103 3.06617 D71 -0.03739 -0.00082 0.00000 -0.05043 -0.05032 -0.08770 D72 -1.21844 -0.00031 0.00000 -0.06148 -0.06150 -1.27994 D73 1.91016 -0.00082 0.00000 -0.06085 -0.06078 1.84938 D74 0.40880 -0.00015 0.00000 -0.05109 -0.05098 0.35782 D75 -2.74578 -0.00066 0.00000 -0.05046 -0.05027 -2.79605 D76 -0.35047 0.00042 0.00000 0.02279 0.02269 -0.32778 D77 0.35047 -0.00042 0.00000 -0.02279 -0.02269 0.32778 D78 0.60780 0.00015 0.00000 0.01470 0.01469 0.62250 D79 2.62861 0.00005 0.00000 0.00989 0.00983 2.63844 D80 -1.58658 0.00061 0.00000 0.01132 0.01129 -1.57529 D81 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 2.08553 -0.00001 0.00000 -0.00780 -0.00777 2.07776 D83 -2.16666 0.00011 0.00000 -0.00792 -0.00779 -2.17445 D84 -2.08553 0.00001 0.00000 0.00780 0.00777 -2.07776 D85 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D86 2.03099 0.00011 0.00000 -0.00012 -0.00001 2.03098 D87 2.16666 -0.00011 0.00000 0.00792 0.00779 2.17445 D88 -2.03099 -0.00011 0.00000 0.00012 0.00001 -2.03098 D89 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D90 -0.60780 -0.00015 0.00000 -0.01470 -0.01469 -0.62250 D91 1.58658 -0.00061 0.00000 -0.01132 -0.01129 1.57529 D92 -2.62861 -0.00005 0.00000 -0.00989 -0.00983 -2.63844 D93 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D94 -2.93450 0.00123 0.00000 0.04108 0.04111 -2.89339 D95 2.93450 -0.00123 0.00000 -0.04108 -0.04111 2.89339 D96 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D97 0.06163 0.00144 0.00000 0.08331 0.08335 0.14499 D98 -3.09128 0.00094 0.00000 0.08361 0.08374 -3.00754 D99 -0.06163 -0.00144 0.00000 -0.08331 -0.08335 -0.14499 D100 3.09128 -0.00094 0.00000 -0.08361 -0.08374 3.00754 Item Value Threshold Converged? Maximum Force 0.004796 0.000450 NO RMS Force 0.001047 0.000300 NO Maximum Displacement 0.123818 0.001800 NO RMS Displacement 0.019706 0.001200 NO Predicted change in Energy=-1.304642D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.339675 -0.696720 -1.071769 2 6 0 -1.309698 -1.365919 0.330321 3 6 0 -1.309698 1.365919 0.330321 4 6 0 0.339675 0.696720 -1.071769 5 1 0 -0.068628 -1.343498 -1.836505 6 1 0 -0.068629 1.343498 -1.836505 7 1 0 -1.157456 2.440307 0.259093 8 1 0 -1.157456 -2.440307 0.259093 9 6 0 -2.417169 0.778990 -0.520184 10 1 0 -3.367578 1.143219 -0.108317 11 1 0 -2.364826 1.173146 -1.540582 12 6 0 -2.417169 -0.778990 -0.520184 13 1 0 -3.367578 -1.143219 -0.108317 14 1 0 -2.364826 -1.173146 -1.540582 15 6 0 -0.898564 -0.701467 1.481055 16 6 0 -0.898564 0.701466 1.481055 17 1 0 -0.372950 -1.241736 2.263790 18 1 0 -0.372950 1.241736 2.263790 19 6 0 1.496019 1.141996 -0.263515 20 6 0 1.496019 -1.141996 -0.263515 21 8 0 1.924994 -2.243613 -0.047336 22 8 0 1.924994 2.243613 -0.047336 23 8 0 2.085280 0.000000 0.291048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.265859 0.000000 3 C 2.990112 2.731838 0.000000 4 C 1.393441 2.990112 2.265859 0.000000 5 H 1.081598 2.497177 3.684607 2.216759 0.000000 6 H 2.216759 3.684607 2.497177 1.081598 2.686995 7 H 3.722034 3.809935 1.087456 2.655690 4.460297 8 H 2.655690 1.087456 3.809935 3.722034 2.603856 9 C 3.175241 2.559391 1.514707 2.812686 3.428308 10 H 4.249393 3.274606 2.115861 3.856336 4.478109 11 H 3.321221 3.325722 2.156556 2.785874 3.419589 12 C 2.812686 1.514707 2.559391 3.175241 2.750820 13 H 3.856336 2.115861 3.274606 4.249393 3.729586 14 H 2.785874 2.156556 3.325722 3.321221 2.321446 15 C 2.837282 1.390941 2.401521 3.163079 3.479540 16 C 3.163079 2.401521 1.390941 2.837282 3.984579 17 H 3.454103 2.152026 3.378707 3.923188 4.112831 18 H 3.923188 3.378707 2.152026 3.454103 4.856795 19 C 2.317603 3.809767 2.876600 1.479418 3.331681 20 C 1.479418 2.876600 3.809767 2.317603 2.227784 21 O 2.440405 3.372863 4.861541 3.494032 2.825927 22 O 3.494032 4.861541 3.372863 2.440405 4.476943 23 O 2.321600 3.659666 3.659666 2.321600 3.312218 6 7 8 9 10 6 H 0.000000 7 H 2.603856 0.000000 8 H 4.460297 4.880614 0.000000 9 C 2.750820 2.225786 3.543730 0.000000 10 H 3.729586 2.588835 4.226261 1.097987 0.000000 11 H 2.321446 2.510432 4.213504 1.095131 1.748654 12 C 3.428308 3.543730 2.225786 1.557979 2.183528 13 H 4.478109 4.226262 2.588835 2.183528 2.286437 14 H 3.419589 4.213504 2.510432 2.203358 2.902144 15 C 3.984579 3.380970 2.140977 2.915968 3.467708 16 C 3.479540 2.140977 3.380970 2.513390 2.969390 17 H 4.856795 4.265173 2.463905 4.001584 4.503631 18 H 4.112831 2.463905 4.265173 3.484749 3.821569 19 C 2.227784 2.999942 4.488535 3.938361 4.866073 20 C 3.331681 4.488534 2.999943 4.366819 5.375953 21 O 4.476943 5.615559 3.103882 5.311694 6.283762 22 O 2.825927 3.103882 5.615559 4.606852 5.406099 23 O 3.312218 4.058504 4.058504 4.640794 5.585705 11 12 13 14 15 11 H 0.000000 12 C 2.203358 0.000000 13 H 2.902144 1.097987 0.000000 14 H 2.346292 1.095131 1.748654 0.000000 15 C 3.846347 2.513390 2.969390 3.391562 0.000000 16 C 3.391562 2.915968 3.467708 3.846347 1.402933 17 H 4.926710 3.484749 3.821569 4.294824 1.086662 18 H 4.294824 4.001584 4.503631 4.926709 2.159856 19 C 4.066693 4.366819 5.375953 4.679413 3.489399 20 C 4.679413 3.938362 4.866073 4.066693 2.995265 21 O 5.683888 4.606852 5.406099 4.666716 3.561836 22 O 4.666716 5.311694 6.283762 5.683888 4.356828 23 O 4.953239 4.640794 5.585705 4.953239 3.288084 16 17 18 19 20 16 C 0.000000 17 H 2.159856 0.000000 18 H 1.086662 2.483472 0.000000 19 C 2.995265 3.944933 3.144879 0.000000 20 C 3.489399 3.144879 3.944933 2.283993 0.000000 21 O 4.356828 3.409635 4.771741 3.419518 1.201796 22 O 3.561836 4.771741 3.409635 1.201796 3.419518 23 O 3.288084 3.387701 3.387701 1.399616 1.399616 21 22 23 21 O 0.000000 22 O 4.487226 0.000000 23 O 2.274642 2.274642 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 0.378663 -0.696720 -1.051396 2 6 0 -1.312387 -1.365919 0.300137 3 6 0 -1.312387 1.365919 0.300137 4 6 0 0.378663 0.696720 -1.051396 5 1 0 -0.006311 -1.343498 -1.828138 6 1 0 -0.006311 1.343498 -1.828138 7 1 0 -1.158058 2.440307 0.233548 8 1 0 -1.158059 -2.440307 0.233548 9 6 0 -2.393611 0.778990 -0.583494 10 1 0 -3.356050 1.143219 -0.200578 11 1 0 -2.310412 1.173146 -1.601841 12 6 0 -2.393612 -0.778990 -0.583494 13 1 0 -3.356050 -1.143219 -0.200579 14 1 0 -2.310412 -1.173146 -1.601841 15 6 0 -0.936266 -0.701467 1.462785 16 6 0 -0.936266 0.701466 1.462785 17 1 0 -0.434581 -1.241736 2.261069 18 1 0 -0.434581 1.241736 2.261069 19 6 0 1.510016 1.141996 -0.208517 20 6 0 1.510016 -1.141996 -0.208517 21 8 0 1.932253 -2.243613 0.020545 22 8 0 1.932253 2.243613 0.020545 23 8 0 2.082225 0.000000 0.363624 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2238474 0.8479811 0.6465838 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.4259941659 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.28D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000000 0.003677 0.000000 Ang= -0.42 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.683360215 A.U. after 13 cycles NFock= 13 Conv=0.60D-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. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.76D+02 8.45D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.26D+01 6.81D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.42D-01 1.32D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.69D-03 1.61D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.17D-05 5.91D-04. 55 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.04D-08 1.62D-05. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.82D-12 3.29D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 7.31D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 410 with 72 vectors. Isotropic polarizability for W= 0.000000 110.16 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. Calling FoFJK, ICntrl= 100127 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 -0.000036545 -0.000281802 -0.000281358 2 6 0.000400642 0.000113599 -0.000088627 3 6 0.000400640 -0.000113602 -0.000088627 4 6 -0.000036525 0.000281807 -0.000281360 5 1 0.000374603 0.000035045 -0.000141469 6 1 0.000374603 -0.000035047 -0.000141470 7 1 -0.000101463 0.000035156 0.000097484 8 1 -0.000101463 -0.000035156 0.000097484 9 6 -0.000120625 0.000036985 -0.000080246 10 1 -0.000004883 -0.000037542 0.000016417 11 1 -0.000333542 0.000107981 0.000049135 12 6 -0.000120624 -0.000036986 -0.000080250 13 1 -0.000004882 0.000037543 0.000016419 14 1 -0.000333539 -0.000107980 0.000049135 15 6 -0.000374533 -0.000124675 0.000350287 16 6 -0.000374532 0.000124676 0.000350287 17 1 0.000127518 0.000030896 -0.000067748 18 1 0.000127519 -0.000030896 -0.000067748 19 6 0.000026454 0.000146809 0.000171093 20 6 0.000026457 -0.000146809 0.000171090 21 8 0.000123328 0.000034523 -0.000282275 22 8 0.000123329 -0.000034523 -0.000282275 23 8 -0.000161937 0.000000001 0.000514623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000514623 RMS 0.000191609 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000303296 RMS 0.000076101 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.02138 0.00092 0.00219 0.00521 0.00607 Eigenvalues --- 0.00953 0.00995 0.01312 0.01416 0.01462 Eigenvalues --- 0.01503 0.01714 0.01787 0.02039 0.02481 Eigenvalues --- 0.02509 0.02739 0.03218 0.03470 0.03834 Eigenvalues --- 0.03867 0.04071 0.04108 0.04322 0.04576 Eigenvalues --- 0.04752 0.05631 0.05761 0.06127 0.06993 Eigenvalues --- 0.07062 0.08957 0.10746 0.11611 0.11929 Eigenvalues --- 0.12833 0.13200 0.14776 0.17189 0.21528 Eigenvalues --- 0.21671 0.23693 0.24245 0.25694 0.27016 Eigenvalues --- 0.29075 0.30208 0.30282 0.32830 0.33095 Eigenvalues --- 0.33547 0.33784 0.35252 0.35746 0.35910 Eigenvalues --- 0.35947 0.36074 0.36166 0.40519 0.41864 Eigenvalues --- 0.43748 0.90847 0.91742 Eigenvectors required to have negative eigenvalues: R8 R1 D65 D41 D15 1 -0.52872 -0.52872 0.14442 -0.14442 0.13944 D17 D60 D34 D66 D42 1 -0.13944 -0.13704 0.13704 0.13188 -0.13188 RFO step: Lambda0=1.315507871D-07 Lambda=-7.39953401D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00576597 RMS(Int)= 0.00004021 Iteration 2 RMS(Cart)= 0.00004417 RMS(Int)= 0.00001377 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.28185 0.00020 0.00000 0.00471 0.00472 4.28657 R2 2.63322 0.00020 0.00000 0.00096 0.00095 2.63417 R3 2.04392 0.00001 0.00000 0.00012 0.00013 2.04405 R4 2.79569 0.00012 0.00000 0.00015 0.00015 2.79584 R5 2.05499 0.00001 0.00000 0.00006 0.00006 2.05505 R6 2.86238 0.00016 0.00000 0.00069 0.00067 2.86305 R7 2.62850 0.00015 0.00000 0.00055 0.00055 2.62905 R8 4.28185 0.00020 0.00000 0.00471 0.00472 4.28657 R9 2.05499 0.00001 0.00000 0.00006 0.00006 2.05505 R10 2.86238 0.00016 0.00000 0.00069 0.00067 2.86305 R11 2.62850 0.00015 0.00000 0.00055 0.00055 2.62905 R12 2.04392 0.00001 0.00000 0.00012 0.00013 2.04405 R13 2.79569 0.00012 0.00000 0.00015 0.00015 2.79584 R14 4.38690 0.00030 0.00000 0.04844 0.04845 4.43535 R15 4.38690 0.00030 0.00000 0.04844 0.04845 4.43535 R16 2.07489 0.00000 0.00000 0.00006 0.00006 2.07495 R17 2.06950 0.00005 0.00000 -0.00003 -0.00004 2.06946 R18 2.94415 0.00010 0.00000 0.00047 0.00049 2.94464 R19 2.07489 0.00000 0.00000 0.00006 0.00006 2.07495 R20 2.06950 0.00005 0.00000 -0.00003 -0.00004 2.06946 R21 2.65116 0.00006 0.00000 0.00028 0.00028 2.65143 R22 2.05349 0.00000 0.00000 0.00002 0.00002 2.05351 R23 2.05349 0.00000 0.00000 0.00002 0.00002 2.05351 R24 2.27106 -0.00004 0.00000 -0.00012 -0.00012 2.27095 R25 2.64489 0.00017 0.00000 0.00080 0.00080 2.64569 R26 2.27106 -0.00004 0.00000 -0.00012 -0.00012 2.27095 R27 2.64489 0.00017 0.00000 0.00080 0.00080 2.64569 A1 1.87061 -0.00002 0.00000 -0.00062 -0.00062 1.86999 A2 1.55691 0.00008 0.00000 0.00943 0.00944 1.56635 A3 1.71328 -0.00002 0.00000 -0.00511 -0.00513 1.70815 A4 2.21178 -0.00001 0.00000 -0.00088 -0.00092 2.21086 A5 1.87652 -0.00002 0.00000 -0.00032 -0.00032 1.87619 A6 2.09597 0.00001 0.00000 -0.00117 -0.00114 2.09483 A7 1.72071 0.00001 0.00000 0.00090 0.00090 1.72161 A8 1.64118 -0.00002 0.00000 0.00469 0.00468 1.64587 A9 1.72712 0.00012 0.00000 0.00053 0.00054 1.72765 A10 2.03578 0.00000 0.00000 -0.00030 -0.00032 2.03547 A11 2.07689 -0.00003 0.00000 -0.00052 -0.00053 2.07636 A12 2.08925 -0.00002 0.00000 -0.00175 -0.00175 2.08750 A13 1.72071 0.00001 0.00000 0.00090 0.00090 1.72161 A14 1.64118 -0.00002 0.00000 0.00469 0.00468 1.64587 A15 1.72712 0.00012 0.00000 0.00053 0.00054 1.72765 A16 2.03578 0.00000 0.00000 -0.00030 -0.00032 2.03547 A17 2.07689 -0.00003 0.00000 -0.00052 -0.00053 2.07636 A18 2.08925 -0.00002 0.00000 -0.00175 -0.00175 2.08750 A19 1.87061 -0.00002 0.00000 -0.00062 -0.00062 1.86999 A20 2.21178 -0.00001 0.00000 -0.00088 -0.00092 2.21086 A21 1.87652 -0.00002 0.00000 -0.00032 -0.00032 1.87619 A22 1.55691 0.00008 0.00000 0.00943 0.00944 1.56635 A23 1.71328 -0.00002 0.00000 -0.00511 -0.00513 1.70815 A24 2.09597 0.00001 0.00000 -0.00117 -0.00114 2.09483 A25 1.81253 -0.00005 0.00000 -0.01063 -0.01063 1.80189 A26 1.81253 -0.00005 0.00000 -0.01063 -0.01063 1.80189 A27 1.86890 0.00000 0.00000 -0.00147 -0.00146 1.86744 A28 1.92706 0.00001 0.00000 0.00211 0.00208 1.92913 A29 1.96870 -0.00002 0.00000 -0.00044 -0.00044 1.96826 A30 1.84574 -0.00001 0.00000 -0.00107 -0.00107 1.84467 A31 1.90893 -0.00001 0.00000 -0.00120 -0.00121 1.90772 A32 1.93898 0.00003 0.00000 0.00184 0.00187 1.94085 A33 1.76447 0.00001 0.00000 -0.00516 -0.00516 1.75930 A34 1.96870 -0.00002 0.00000 -0.00044 -0.00044 1.96826 A35 1.86890 0.00000 0.00000 -0.00147 -0.00146 1.86744 A36 1.92706 0.00001 0.00000 0.00211 0.00208 1.92913 A37 1.90893 -0.00001 0.00000 -0.00120 -0.00121 1.90772 A38 1.93898 0.00003 0.00000 0.00184 0.00187 1.94085 A39 1.84574 -0.00001 0.00000 -0.00107 -0.00107 1.84467 A40 1.76447 0.00001 0.00000 -0.00516 -0.00516 1.75930 A41 2.06883 -0.00001 0.00000 -0.00046 -0.00046 2.06837 A42 2.09599 0.00001 0.00000 0.00004 0.00003 2.09603 A43 2.09115 -0.00001 0.00000 -0.00061 -0.00061 2.09054 A44 2.06883 -0.00001 0.00000 -0.00046 -0.00046 2.06837 A45 2.09599 0.00001 0.00000 0.00004 0.00003 2.09603 A46 2.09115 -0.00001 0.00000 -0.00061 -0.00061 2.09054 A47 2.28255 -0.00009 0.00000 -0.00014 -0.00012 2.28243 A48 1.87545 0.00003 0.00000 -0.00030 -0.00033 1.87512 A49 2.12512 0.00006 0.00000 0.00047 0.00049 2.12561 A50 2.28255 -0.00009 0.00000 -0.00014 -0.00012 2.28243 A51 1.87545 0.00003 0.00000 -0.00030 -0.00033 1.87512 A52 2.12512 0.00006 0.00000 0.00047 0.00049 2.12561 A53 1.90869 -0.00005 0.00000 -0.00126 -0.00130 1.90739 D1 -3.10035 0.00003 0.00000 -0.00035 -0.00034 -3.10069 D2 1.12810 0.00003 0.00000 -0.00115 -0.00115 1.12695 D3 -0.98256 0.00003 0.00000 -0.00050 -0.00051 -0.98306 D4 0.94117 0.00001 0.00000 -0.00288 -0.00288 0.93829 D5 -1.11357 0.00002 0.00000 -0.00369 -0.00368 -1.11725 D6 3.05896 0.00002 0.00000 -0.00304 -0.00304 3.05592 D7 -1.15849 -0.00001 0.00000 -0.00284 -0.00284 -1.16133 D8 3.06996 0.00000 0.00000 -0.00364 -0.00364 3.06631 D9 0.95930 0.00000 0.00000 -0.00300 -0.00300 0.95630 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.78492 -0.00008 0.00000 -0.01166 -0.01167 -1.79660 D12 1.82702 -0.00004 0.00000 -0.00612 -0.00614 1.82088 D13 1.78492 0.00008 0.00000 0.01166 0.01167 1.79660 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.67124 0.00004 0.00000 0.00554 0.00554 -2.66571 D16 -1.82702 0.00004 0.00000 0.00612 0.00614 -1.82088 D17 2.67124 -0.00004 0.00000 -0.00554 -0.00554 2.66571 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.64825 -0.00003 0.00000 -0.00548 -0.00543 0.64282 D20 -1.28883 -0.00006 0.00000 -0.01194 -0.01190 -1.30073 D21 2.37578 -0.00001 0.00000 -0.00598 -0.00594 2.36983 D22 1.27994 0.00017 0.00000 0.01535 0.01536 1.29530 D23 -1.84938 0.00012 0.00000 0.01174 0.01174 -1.83763 D24 -3.06617 0.00013 0.00000 0.01259 0.01259 -3.05357 D25 0.08770 0.00008 0.00000 0.00898 0.00898 0.09668 D26 -0.35782 0.00009 0.00000 0.00756 0.00755 -0.35027 D27 2.79605 0.00004 0.00000 0.00394 0.00393 2.79998 D28 -1.21237 -0.00004 0.00000 0.00144 0.00144 -1.21093 D29 2.96995 -0.00002 0.00000 0.00417 0.00417 2.97412 D30 0.96858 -0.00001 0.00000 0.00517 0.00519 0.97377 D31 -2.98746 -0.00004 0.00000 -0.00199 -0.00199 -2.98946 D32 1.19486 -0.00002 0.00000 0.00074 0.00074 1.19560 D33 -0.80651 -0.00002 0.00000 0.00174 0.00175 -0.80476 D34 0.58014 0.00009 0.00000 0.00452 0.00452 0.58466 D35 -1.52072 0.00011 0.00000 0.00726 0.00725 -1.51346 D36 2.76110 0.00012 0.00000 0.00826 0.00827 2.76936 D37 1.13070 -0.00005 0.00000 0.00059 0.00059 1.13129 D38 -1.76198 0.00005 0.00000 0.00530 0.00529 -1.75669 D39 2.96474 0.00004 0.00000 0.00182 0.00182 2.96656 D40 0.07206 0.00013 0.00000 0.00652 0.00652 0.07859 D41 -0.61284 -0.00009 0.00000 -0.00481 -0.00480 -0.61764 D42 2.77766 0.00000 0.00000 -0.00010 -0.00010 2.77757 D43 3.10035 -0.00003 0.00000 0.00035 0.00035 3.10069 D44 -0.94117 -0.00001 0.00000 0.00288 0.00288 -0.93829 D45 1.15849 0.00001 0.00000 0.00284 0.00284 1.16133 D46 -1.12810 -0.00003 0.00000 0.00115 0.00115 -1.12695 D47 1.11357 -0.00002 0.00000 0.00369 0.00368 1.11725 D48 -3.06996 0.00000 0.00000 0.00364 0.00364 -3.06631 D49 0.98256 -0.00003 0.00000 0.00050 0.00051 0.98306 D50 -3.05896 -0.00002 0.00000 0.00304 0.00304 -3.05592 D51 -0.95930 0.00000 0.00000 0.00300 0.00300 -0.95630 D52 -2.96995 0.00002 0.00000 -0.00417 -0.00417 -2.97412 D53 -0.96858 0.00001 0.00000 -0.00517 -0.00519 -0.97377 D54 1.21237 0.00004 0.00000 -0.00144 -0.00144 1.21093 D55 -1.19486 0.00002 0.00000 -0.00074 -0.00074 -1.19560 D56 0.80651 0.00002 0.00000 -0.00174 -0.00175 0.80476 D57 2.98746 0.00004 0.00000 0.00199 0.00199 2.98946 D58 1.52072 -0.00011 0.00000 -0.00726 -0.00725 1.51346 D59 -2.76110 -0.00012 0.00000 -0.00826 -0.00827 -2.76936 D60 -0.58014 -0.00009 0.00000 -0.00452 -0.00452 -0.58466 D61 -1.13070 0.00005 0.00000 -0.00059 -0.00059 -1.13129 D62 1.76198 -0.00005 0.00000 -0.00530 -0.00529 1.75669 D63 -2.96474 -0.00004 0.00000 -0.00182 -0.00182 -2.96656 D64 -0.07206 -0.00013 0.00000 -0.00652 -0.00652 -0.07859 D65 0.61284 0.00009 0.00000 0.00481 0.00480 0.61764 D66 -2.77766 0.00000 0.00000 0.00010 0.00010 -2.77757 D67 1.28883 0.00006 0.00000 0.01194 0.01190 1.30073 D68 -0.64825 0.00003 0.00000 0.00548 0.00543 -0.64282 D69 -2.37578 0.00001 0.00000 0.00598 0.00594 -2.36983 D70 3.06617 -0.00013 0.00000 -0.01259 -0.01259 3.05357 D71 -0.08770 -0.00008 0.00000 -0.00898 -0.00898 -0.09668 D72 -1.27994 -0.00017 0.00000 -0.01535 -0.01536 -1.29530 D73 1.84938 -0.00012 0.00000 -0.01174 -0.01174 1.83763 D74 0.35782 -0.00009 0.00000 -0.00756 -0.00755 0.35027 D75 -2.79605 -0.00004 0.00000 -0.00394 -0.00393 -2.79998 D76 -0.32778 0.00006 0.00000 0.00707 0.00705 -0.32073 D77 0.32778 -0.00006 0.00000 -0.00707 -0.00705 0.32073 D78 0.62250 0.00003 0.00000 0.00279 0.00279 0.62529 D79 2.63844 0.00002 0.00000 0.00151 0.00151 2.63995 D80 -1.57529 0.00002 0.00000 0.00042 0.00042 -1.57486 D81 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 2.07776 -0.00002 0.00000 -0.00293 -0.00293 2.07483 D83 -2.17445 -0.00002 0.00000 -0.00389 -0.00388 -2.17832 D84 -2.07776 0.00002 0.00000 0.00293 0.00293 -2.07483 D85 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D86 2.03098 0.00000 0.00000 -0.00096 -0.00095 2.03003 D87 2.17445 0.00002 0.00000 0.00389 0.00387 2.17832 D88 -2.03098 0.00000 0.00000 0.00096 0.00095 -2.03003 D89 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D90 -0.62250 -0.00003 0.00000 -0.00279 -0.00279 -0.62529 D91 1.57529 -0.00002 0.00000 -0.00042 -0.00042 1.57486 D92 -2.63844 -0.00002 0.00000 -0.00151 -0.00151 -2.63995 D93 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D94 -2.89339 0.00009 0.00000 0.00460 0.00460 -2.88880 D95 2.89339 -0.00009 0.00000 -0.00460 -0.00460 2.88880 D96 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D97 0.14499 0.00013 0.00000 0.01479 0.01479 0.15977 D98 -3.00754 0.00017 0.00000 0.01800 0.01800 -2.98954 D99 -0.14499 -0.00013 0.00000 -0.01479 -0.01479 -0.15977 D100 3.00754 -0.00017 0.00000 -0.01800 -0.01800 2.98954 Item Value Threshold Converged? Maximum Force 0.000303 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.033974 0.001800 NO RMS Displacement 0.005768 0.001200 NO Predicted change in Energy=-3.728816D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.343540 -0.696971 -1.075239 2 6 0 -1.309051 -1.365566 0.327386 3 6 0 -1.309051 1.365566 0.327386 4 6 0 0.343540 0.696971 -1.075239 5 1 0 -0.055510 -1.342993 -1.845571 6 1 0 -0.055510 1.342993 -1.845571 7 1 0 -1.158234 2.440245 0.257039 8 1 0 -1.158234 -2.440245 0.257039 9 6 0 -2.420519 0.779118 -0.518854 10 1 0 -3.368411 1.142104 -0.100066 11 1 0 -2.376414 1.175179 -1.538880 12 6 0 -2.420519 -0.779118 -0.518854 13 1 0 -3.368411 -1.142104 -0.100066 14 1 0 -2.376414 -1.175180 -1.538880 15 6 0 -0.898612 -0.701539 1.478966 16 6 0 -0.898612 0.701539 1.478966 17 1 0 -0.369820 -1.241240 2.259961 18 1 0 -0.369820 1.241240 2.259961 19 6 0 1.494449 1.141814 -0.258887 20 6 0 1.494449 -1.141814 -0.258887 21 8 0 1.928919 -2.242385 -0.048793 22 8 0 1.928919 2.242385 -0.048793 23 8 0 2.072242 0.000000 0.309026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.268355 0.000000 3 C 2.992068 2.731131 0.000000 4 C 1.393942 2.992068 2.268355 0.000000 5 H 1.081664 2.508708 3.691801 2.216778 0.000000 6 H 2.216778 3.691801 2.508708 1.081664 2.685986 7 H 3.724569 3.809448 1.087488 2.658815 4.466527 8 H 2.658815 1.087488 3.809448 3.724569 2.615517 9 C 3.182519 2.559522 1.515059 2.820698 3.443370 10 H 4.255790 3.272933 2.115092 3.863637 4.494197 11 H 3.334376 3.328303 2.158346 2.800321 3.438291 12 C 2.820698 1.515059 2.559522 3.182519 2.769729 13 H 3.863637 2.115092 3.272933 4.255790 3.749994 14 H 2.800321 2.158346 3.328303 3.334376 2.347086 15 C 2.840234 1.391232 2.401566 3.165871 3.489244 16 C 3.165871 2.401566 1.391232 2.840234 3.992928 17 H 3.453791 2.152315 3.378230 3.922895 4.118803 18 H 3.922895 3.378230 2.152315 3.453791 4.861321 19 C 2.317790 3.806610 2.872872 1.479495 3.330796 20 C 1.479495 2.872872 3.806610 2.317790 2.227198 21 O 2.440353 3.375615 4.862435 3.493828 2.824053 22 O 3.493828 4.862435 3.375615 2.440353 4.474518 23 O 2.321717 3.646677 3.646677 2.321717 3.312589 6 7 8 9 10 6 H 0.000000 7 H 2.615517 0.000000 8 H 4.466527 4.880490 0.000000 9 C 2.769729 2.225919 3.543963 0.000000 10 H 3.749994 2.587968 4.224410 1.098017 0.000000 11 H 2.347086 2.511907 4.216703 1.095109 1.747952 12 C 3.443370 3.543963 2.225919 1.558236 2.182883 13 H 4.494197 4.224410 2.587968 2.182883 2.284209 14 H 3.438291 4.216703 2.511907 2.204921 2.902421 15 C 3.992928 3.381023 2.140936 2.915447 3.462986 16 C 3.489244 2.140936 3.381023 2.512668 2.964346 17 H 4.861321 4.264578 2.463921 4.001128 4.499068 18 H 4.118803 2.463921 4.264578 3.484356 3.817212 19 C 2.227198 2.998138 4.487098 3.940318 4.865453 20 C 3.330796 4.487098 2.998138 4.368585 5.374841 21 O 4.474518 5.617034 3.108568 5.316771 6.286423 22 O 2.824053 3.108568 5.617034 4.612995 5.410634 23 O 3.312589 4.048886 4.048886 4.634362 5.574268 11 12 13 14 15 11 H 0.000000 12 C 2.204921 0.000000 13 H 2.902421 1.098017 0.000000 14 H 2.350359 1.095109 1.747952 0.000000 15 C 3.848813 2.512668 2.964346 3.393468 0.000000 16 C 3.393468 2.915447 3.462986 3.848813 1.403078 17 H 4.929168 3.484356 3.817212 4.296740 1.086671 18 H 4.296740 4.001128 4.499068 4.929168 2.159622 19 C 4.077140 4.368585 5.374841 4.689394 3.484942 20 C 4.689394 3.940318 4.865453 4.077140 2.990103 21 O 5.695261 4.612995 5.410634 4.679228 3.564153 22 O 4.679228 5.316771 6.286423 5.695261 4.358403 23 O 4.958462 4.634362 5.574268 4.958462 3.269081 16 17 18 19 20 16 C 0.000000 17 H 2.159622 0.000000 18 H 1.086671 2.482481 0.000000 19 C 2.990103 3.936882 3.135280 0.000000 20 C 3.484942 3.135280 3.936882 2.283627 0.000000 21 O 4.358403 3.408348 4.769716 3.418436 1.201733 22 O 3.564153 4.769716 3.408348 1.201733 3.418436 23 O 3.269081 3.363107 3.363107 1.400039 1.400039 21 22 23 21 O 0.000000 22 O 4.484771 0.000000 23 O 2.275273 2.275273 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Omega: Change in point group or standard orientation. Old FWG=C01 [X(C10H10O3)] New FWG=CS [SG(O1),X(C10H10O2)] Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.056071 -0.381753 -0.696971 2 6 0 -0.298046 1.310814 -1.365566 3 6 0 -0.298046 1.310814 1.365566 4 6 0 1.056071 -0.381753 0.696971 5 1 0 1.837649 -0.005207 -1.342993 6 1 0 1.837649 -0.005207 1.342993 7 1 0 -0.232102 1.158020 2.440245 8 1 0 -0.232102 1.158020 -2.440245 9 6 0 0.580066 2.397277 0.779118 10 1 0 0.188939 3.356914 1.142104 11 1 0 1.598384 2.323614 1.175180 12 6 0 0.580066 2.397277 -0.779118 13 1 0 0.188939 3.356914 -1.142104 14 1 0 1.598384 2.323614 -1.175180 15 6 0 -1.461043 0.933939 -0.701539 16 6 0 -1.461043 0.933939 0.701539 17 1 0 -2.257043 0.428014 -1.241240 18 1 0 -2.257043 0.428014 1.241240 19 6 0 0.206690 -1.508507 1.141814 20 6 0 0.206690 -1.508507 -1.141814 21 8 0 -0.015913 -1.936703 -2.242385 22 8 0 -0.015913 -1.936703 2.242385 23 8 0 -0.377738 -2.069590 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240257 0.8477900 0.6467456 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 104 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3774032011 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+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= 5.83D-04 NBF= 111 104 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 111 104 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.500047 -0.500047 0.499953 0.499953 Ang=-119.99 deg. Initial guess 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") 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. Keep R1 ints in memory in symmetry-blocked form, NReq=404612985. 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) = -612.683396767 A.U. after 12 cycles NFock= 12 Conv=0.34D-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. Keep R1 ints in memory in symmetry-blocked form, NReq=404459576. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 39 vectors produced by pass 0 Test12= 2.02D-14 2.56D-09 XBig12= 1.76D+02 7.65D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 2.02D-14 2.56D-09 XBig12= 4.42D+01 1.09D+00. 39 vectors produced by pass 2 Test12= 2.02D-14 2.56D-09 XBig12= 1.40D+00 1.92D-01. 39 vectors produced by pass 3 Test12= 2.02D-14 2.56D-09 XBig12= 1.83D-02 2.36D-02. 39 vectors produced by pass 4 Test12= 2.02D-14 2.56D-09 XBig12= 1.35D-04 2.06D-03. 39 vectors produced by pass 5 Test12= 2.02D-14 2.56D-09 XBig12= 2.84D-07 6.57D-05. 28 vectors produced by pass 6 Test12= 2.02D-14 2.56D-09 XBig12= 4.62D-10 2.32D-06. 3 vectors produced by pass 7 Test12= 2.02D-14 2.56D-09 XBig12= 5.67D-13 9.77D-08. 1 vectors produced by pass 8 Test12= 2.02D-14 2.56D-09 XBig12= 8.78D-16 3.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 266 with 39 vectors. Isotropic polarizability for W= 0.000000 110.24 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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 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 0.000007696 -0.000012244 -0.000000886 2 6 -0.000002886 -0.000002299 0.000006952 3 6 -0.000002886 0.000002299 0.000006952 4 6 0.000007696 0.000012244 -0.000000886 5 1 0.000016900 -0.000001636 0.000001017 6 1 0.000016900 0.000001636 0.000001017 7 1 -0.000001457 0.000000964 -0.000001709 8 1 -0.000001457 -0.000000964 -0.000001709 9 6 -0.000004530 -0.000004533 -0.000006005 10 1 -0.000000088 -0.000000442 -0.000010267 11 1 -0.000003890 -0.000002505 -0.000011902 12 6 -0.000004530 0.000004533 -0.000006005 13 1 -0.000000088 0.000000442 -0.000010267 14 1 -0.000003890 0.000002505 -0.000011902 15 6 -0.000006928 -0.000005654 -0.000000929 16 6 -0.000006928 0.000005654 -0.000000929 17 1 -0.000008470 0.000000626 0.000001188 18 1 -0.000008470 -0.000000626 0.000001188 19 6 -0.000001982 0.000001654 0.000007121 20 6 -0.000001982 -0.000001654 0.000007121 21 8 0.000000941 0.000002770 0.000007875 22 8 0.000000941 -0.000002770 0.000007875 23 8 0.000009388 0.000000000 0.000015091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016900 RMS 0.000006263 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009930 RMS 0.000002281 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 Eigenvalues --- -0.02137 0.00092 0.00214 0.00515 0.00590 Eigenvalues --- 0.00950 0.01010 0.01312 0.01413 0.01474 Eigenvalues --- 0.01506 0.01718 0.01783 0.02041 0.02485 Eigenvalues --- 0.02541 0.02738 0.03208 0.03457 0.03838 Eigenvalues --- 0.03871 0.04082 0.04087 0.04335 0.04575 Eigenvalues --- 0.04740 0.05628 0.05766 0.06174 0.06993 Eigenvalues --- 0.07068 0.08937 0.10739 0.11594 0.11921 Eigenvalues --- 0.12829 0.13180 0.14771 0.17183 0.21507 Eigenvalues --- 0.21664 0.23678 0.24209 0.25667 0.26975 Eigenvalues --- 0.29032 0.30254 0.30324 0.32820 0.33086 Eigenvalues --- 0.33522 0.33746 0.35317 0.35778 0.35902 Eigenvalues --- 0.35940 0.36069 0.36163 0.40438 0.41817 Eigenvalues --- 0.43688 0.90869 0.91770 Eigenvectors required to have negative eigenvalues: R8 R1 D65 D41 D15 1 -0.52951 -0.52951 0.14368 -0.14368 0.13917 D17 D60 D34 D66 D42 1 -0.13917 -0.13631 0.13631 0.13134 -0.13134 RFO step: Lambda0=3.912148185D-09 Lambda=-3.08233427D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011218 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.77D-09 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.28657 0.00001 0.00000 -0.00003 -0.00003 4.28654 R2 2.63417 0.00001 0.00000 0.00007 0.00007 2.63424 R3 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R4 2.79584 0.00000 0.00000 0.00001 0.00001 2.79585 R5 2.05505 0.00000 0.00000 0.00000 0.00000 2.05506 R6 2.86305 0.00001 0.00000 0.00003 0.00003 2.86308 R7 2.62905 0.00000 0.00000 0.00003 0.00003 2.62908 R8 4.28657 0.00001 0.00000 -0.00003 -0.00003 4.28654 R9 2.05505 0.00000 0.00000 0.00000 0.00000 2.05506 R10 2.86305 0.00001 0.00000 0.00003 0.00003 2.86308 R11 2.62905 0.00000 0.00000 0.00003 0.00003 2.62908 R12 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R13 2.79584 0.00000 0.00000 0.00001 0.00001 2.79585 R14 4.43535 0.00001 0.00000 0.00121 0.00121 4.43656 R15 4.43535 0.00001 0.00000 0.00121 0.00121 4.43656 R16 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 R17 2.06946 0.00000 0.00000 0.00001 0.00001 2.06947 R18 2.94464 0.00000 0.00000 -0.00002 -0.00002 2.94462 R19 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 R20 2.06946 0.00000 0.00000 0.00001 0.00001 2.06947 R21 2.65143 0.00000 0.00000 -0.00001 -0.00001 2.65142 R22 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R23 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R24 2.27095 0.00000 0.00000 0.00000 0.00000 2.27094 R25 2.64569 0.00000 0.00000 0.00001 0.00001 2.64570 R26 2.27095 0.00000 0.00000 0.00000 0.00000 2.27094 R27 2.64569 0.00000 0.00000 0.00001 0.00001 2.64570 A1 1.86999 0.00000 0.00000 -0.00001 -0.00001 1.86998 A2 1.56635 0.00000 0.00000 0.00017 0.00017 1.56653 A3 1.70815 0.00000 0.00000 0.00005 0.00005 1.70821 A4 2.21086 0.00000 0.00000 0.00000 0.00000 2.21086 A5 1.87619 0.00000 0.00000 -0.00002 -0.00002 1.87618 A6 2.09483 0.00000 0.00000 -0.00010 -0.00010 2.09473 A7 1.72161 0.00000 0.00000 0.00001 0.00001 1.72161 A8 1.64587 0.00000 0.00000 0.00016 0.00016 1.64603 A9 1.72765 0.00000 0.00000 -0.00004 -0.00004 1.72762 A10 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 A11 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A12 2.08750 0.00000 0.00000 -0.00005 -0.00005 2.08744 A13 1.72161 0.00000 0.00000 0.00001 0.00001 1.72161 A14 1.64587 0.00000 0.00000 0.00016 0.00016 1.64603 A15 1.72765 0.00000 0.00000 -0.00004 -0.00004 1.72762 A16 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 A17 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A18 2.08750 0.00000 0.00000 -0.00005 -0.00005 2.08744 A19 1.86999 0.00000 0.00000 -0.00001 -0.00001 1.86998 A20 2.21086 0.00000 0.00000 0.00000 0.00000 2.21086 A21 1.87619 0.00000 0.00000 -0.00002 -0.00002 1.87618 A22 1.56635 0.00000 0.00000 0.00017 0.00017 1.56653 A23 1.70815 0.00000 0.00000 0.00005 0.00005 1.70821 A24 2.09483 0.00000 0.00000 -0.00010 -0.00010 2.09473 A25 1.80189 0.00000 0.00000 -0.00023 -0.00023 1.80167 A26 1.80189 0.00000 0.00000 -0.00023 -0.00023 1.80167 A27 1.86744 0.00000 0.00000 -0.00003 -0.00003 1.86741 A28 1.92913 0.00000 0.00000 0.00008 0.00008 1.92922 A29 1.96826 0.00000 0.00000 -0.00001 -0.00001 1.96825 A30 1.84467 0.00000 0.00000 -0.00002 -0.00002 1.84465 A31 1.90772 0.00000 0.00000 0.00000 0.00000 1.90771 A32 1.94085 0.00000 0.00000 -0.00002 -0.00002 1.94082 A33 1.75930 0.00000 0.00000 -0.00018 -0.00018 1.75912 A34 1.96826 0.00000 0.00000 -0.00001 -0.00001 1.96825 A35 1.86744 0.00000 0.00000 -0.00003 -0.00003 1.86741 A36 1.92913 0.00000 0.00000 0.00008 0.00008 1.92922 A37 1.90772 0.00000 0.00000 0.00000 0.00000 1.90771 A38 1.94085 0.00000 0.00000 -0.00002 -0.00002 1.94082 A39 1.84467 0.00000 0.00000 -0.00002 -0.00002 1.84465 A40 1.75930 0.00000 0.00000 -0.00018 -0.00018 1.75912 A41 2.06837 0.00000 0.00000 -0.00001 -0.00001 2.06836 A42 2.09603 0.00000 0.00000 0.00001 0.00001 2.09603 A43 2.09054 0.00000 0.00000 0.00000 0.00000 2.09053 A44 2.06837 0.00000 0.00000 -0.00001 -0.00001 2.06836 A45 2.09603 0.00000 0.00000 0.00001 0.00001 2.09603 A46 2.09054 0.00000 0.00000 0.00000 0.00000 2.09053 A47 2.28243 0.00000 0.00000 -0.00001 -0.00001 2.28241 A48 1.87512 0.00000 0.00000 0.00003 0.00003 1.87515 A49 2.12561 0.00000 0.00000 -0.00001 -0.00001 2.12560 A50 2.28243 0.00000 0.00000 -0.00001 -0.00001 2.28241 A51 1.87512 0.00000 0.00000 0.00003 0.00003 1.87515 A52 2.12561 0.00000 0.00000 -0.00001 -0.00001 2.12560 A53 1.90739 0.00000 0.00000 -0.00002 -0.00002 1.90737 D1 -3.10069 0.00000 0.00000 -0.00002 -0.00002 -3.10071 D2 1.12695 0.00000 0.00000 -0.00005 -0.00005 1.12690 D3 -0.98306 0.00000 0.00000 -0.00003 -0.00003 -0.98309 D4 0.93829 0.00000 0.00000 -0.00008 -0.00008 0.93821 D5 -1.11725 0.00000 0.00000 -0.00012 -0.00012 -1.11737 D6 3.05592 0.00000 0.00000 -0.00009 -0.00009 3.05583 D7 -1.16133 0.00000 0.00000 -0.00002 -0.00002 -1.16135 D8 3.06631 0.00000 0.00000 -0.00005 -0.00005 3.06626 D9 0.95630 0.00000 0.00000 -0.00003 -0.00003 0.95627 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.79660 0.00000 0.00000 -0.00023 -0.00023 -1.79682 D12 1.82088 0.00000 0.00000 0.00005 0.00005 1.82093 D13 1.79660 0.00000 0.00000 0.00023 0.00023 1.79682 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.66571 0.00000 0.00000 0.00028 0.00028 -2.66543 D16 -1.82088 0.00000 0.00000 -0.00005 -0.00005 -1.82093 D17 2.66571 0.00000 0.00000 -0.00028 -0.00028 2.66543 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.64282 0.00000 0.00000 -0.00007 -0.00007 0.64276 D20 -1.30073 0.00000 0.00000 -0.00019 -0.00019 -1.30092 D21 2.36983 0.00000 0.00000 0.00009 0.00009 2.36993 D22 1.29530 0.00000 0.00000 0.00005 0.00005 1.29535 D23 -1.83763 0.00000 0.00000 0.00000 0.00000 -1.83764 D24 -3.05357 0.00000 0.00000 0.00006 0.00006 -3.05352 D25 0.09668 0.00000 0.00000 0.00001 0.00001 0.09669 D26 -0.35027 0.00000 0.00000 -0.00017 -0.00017 -0.35044 D27 2.79998 0.00000 0.00000 -0.00022 -0.00022 2.79976 D28 -1.21093 0.00000 0.00000 0.00007 0.00007 -1.21087 D29 2.97412 0.00000 0.00000 0.00010 0.00010 2.97422 D30 0.97377 0.00000 0.00000 0.00009 0.00009 0.97386 D31 -2.98946 0.00000 0.00000 -0.00003 -0.00003 -2.98948 D32 1.19560 0.00000 0.00000 0.00000 0.00000 1.19561 D33 -0.80476 0.00000 0.00000 0.00000 0.00000 -0.80475 D34 0.58466 0.00000 0.00000 0.00011 0.00011 0.58477 D35 -1.51346 0.00000 0.00000 0.00014 0.00014 -1.51332 D36 2.76936 0.00000 0.00000 0.00014 0.00014 2.76950 D37 1.13129 0.00000 0.00000 0.00004 0.00004 1.13133 D38 -1.75669 0.00000 0.00000 0.00005 0.00005 -1.75664 D39 2.96656 0.00000 0.00000 0.00002 0.00002 2.96659 D40 0.07859 0.00000 0.00000 0.00003 0.00003 0.07862 D41 -0.61764 0.00000 0.00000 -0.00012 -0.00012 -0.61776 D42 2.77757 0.00000 0.00000 -0.00011 -0.00011 2.77746 D43 3.10069 0.00000 0.00000 0.00002 0.00002 3.10071 D44 -0.93829 0.00000 0.00000 0.00008 0.00008 -0.93821 D45 1.16133 0.00000 0.00000 0.00002 0.00002 1.16135 D46 -1.12695 0.00000 0.00000 0.00005 0.00005 -1.12690 D47 1.11725 0.00000 0.00000 0.00012 0.00012 1.11737 D48 -3.06631 0.00000 0.00000 0.00005 0.00005 -3.06626 D49 0.98306 0.00000 0.00000 0.00003 0.00003 0.98309 D50 -3.05592 0.00000 0.00000 0.00009 0.00009 -3.05583 D51 -0.95630 0.00000 0.00000 0.00003 0.00003 -0.95627 D52 -2.97412 0.00000 0.00000 -0.00010 -0.00010 -2.97422 D53 -0.97377 0.00000 0.00000 -0.00009 -0.00009 -0.97386 D54 1.21093 0.00000 0.00000 -0.00007 -0.00007 1.21087 D55 -1.19560 0.00000 0.00000 0.00000 0.00000 -1.19561 D56 0.80476 0.00000 0.00000 0.00000 0.00000 0.80475 D57 2.98946 0.00000 0.00000 0.00003 0.00003 2.98948 D58 1.51346 0.00000 0.00000 -0.00014 -0.00014 1.51332 D59 -2.76936 0.00000 0.00000 -0.00014 -0.00014 -2.76950 D60 -0.58466 0.00000 0.00000 -0.00011 -0.00011 -0.58477 D61 -1.13129 0.00000 0.00000 -0.00004 -0.00004 -1.13133 D62 1.75669 0.00000 0.00000 -0.00005 -0.00005 1.75664 D63 -2.96656 0.00000 0.00000 -0.00002 -0.00002 -2.96659 D64 -0.07859 0.00000 0.00000 -0.00003 -0.00003 -0.07862 D65 0.61764 0.00000 0.00000 0.00012 0.00012 0.61776 D66 -2.77757 0.00000 0.00000 0.00011 0.00011 -2.77746 D67 1.30073 0.00000 0.00000 0.00019 0.00019 1.30092 D68 -0.64282 0.00000 0.00000 0.00007 0.00007 -0.64276 D69 -2.36983 0.00000 0.00000 -0.00009 -0.00009 -2.36993 D70 3.05357 0.00000 0.00000 -0.00006 -0.00006 3.05352 D71 -0.09668 0.00000 0.00000 -0.00001 -0.00001 -0.09669 D72 -1.29530 0.00000 0.00000 -0.00005 -0.00005 -1.29535 D73 1.83763 0.00000 0.00000 0.00000 0.00000 1.83764 D74 0.35027 0.00000 0.00000 0.00017 0.00017 0.35044 D75 -2.79998 0.00000 0.00000 0.00022 0.00022 -2.79976 D76 -0.32073 0.00000 0.00000 0.00004 0.00004 -0.32069 D77 0.32073 0.00000 0.00000 -0.00004 -0.00004 0.32069 D78 0.62529 0.00000 0.00000 -0.00004 -0.00004 0.62525 D79 2.63995 0.00000 0.00000 -0.00005 -0.00005 2.63991 D80 -1.57486 0.00000 0.00000 -0.00008 -0.00008 -1.57494 D81 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 2.07483 0.00000 0.00000 -0.00005 -0.00005 2.07478 D83 -2.17832 0.00000 0.00000 -0.00009 -0.00009 -2.17841 D84 -2.07483 0.00000 0.00000 0.00005 0.00005 -2.07478 D85 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D86 2.03003 0.00000 0.00000 -0.00004 -0.00004 2.02999 D87 2.17832 0.00000 0.00000 0.00009 0.00009 2.17841 D88 -2.03003 0.00000 0.00000 0.00004 0.00004 -2.02999 D89 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D90 -0.62529 0.00000 0.00000 0.00004 0.00004 -0.62525 D91 1.57486 0.00000 0.00000 0.00008 0.00008 1.57494 D92 -2.63995 0.00000 0.00000 0.00005 0.00005 -2.63991 D93 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D94 -2.88880 0.00000 0.00000 0.00001 0.00001 -2.88878 D95 2.88880 0.00000 0.00000 -0.00001 -0.00001 2.88878 D96 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D97 0.15977 0.00000 0.00000 0.00001 0.00001 0.15978 D98 -2.98954 0.00000 0.00000 0.00005 0.00005 -2.98948 D99 -0.15977 0.00000 0.00000 -0.00001 -0.00001 -0.15978 D100 2.98954 0.00000 0.00000 -0.00005 -0.00005 2.98948 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000619 0.001800 YES RMS Displacement 0.000112 0.001200 YES Predicted change in Energy=-1.345560D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2684 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3939 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0817 -DE/DX = 0.0 ! ! R4 R(1,20) 1.4795 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0875 -DE/DX = 0.0 ! ! R6 R(2,12) 1.5151 -DE/DX = 0.0 ! ! R7 R(2,15) 1.3912 -DE/DX = 0.0 ! ! R8 R(3,4) 2.2684 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0875 -DE/DX = 0.0 ! ! R10 R(3,9) 1.5151 -DE/DX = 0.0 ! ! R11 R(3,16) 1.3912 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0817 -DE/DX = 0.0 ! ! R13 R(4,19) 1.4795 -DE/DX = 0.0 ! ! R14 R(5,14) 2.3471 -DE/DX = 0.0 ! ! R15 R(6,11) 2.3471 -DE/DX = 0.0 ! ! R16 R(9,10) 1.098 -DE/DX = 0.0 ! ! R17 R(9,11) 1.0951 -DE/DX = 0.0 ! ! R18 R(9,12) 1.5582 -DE/DX = 0.0 ! ! R19 R(12,13) 1.098 -DE/DX = 0.0 ! ! R20 R(12,14) 1.0951 -DE/DX = 0.0 ! ! R21 R(15,16) 1.4031 -DE/DX = 0.0 ! ! R22 R(15,17) 1.0867 -DE/DX = 0.0 ! ! R23 R(16,18) 1.0867 -DE/DX = 0.0 ! ! R24 R(19,22) 1.2017 -DE/DX = 0.0 ! ! R25 R(19,23) 1.4 -DE/DX = 0.0 ! ! R26 R(20,21) 1.2017 -DE/DX = 0.0 ! ! R27 R(20,23) 1.4 -DE/DX = 0.0 ! ! A1 A(2,1,4) 107.1425 -DE/DX = 0.0 ! ! A2 A(2,1,5) 89.7453 -DE/DX = 0.0 ! ! A3 A(2,1,20) 97.87 -DE/DX = 0.0 ! ! A4 A(4,1,5) 126.6731 -DE/DX = 0.0 ! ! A5 A(4,1,20) 107.498 -DE/DX = 0.0 ! ! A6 A(5,1,20) 120.0246 -DE/DX = 0.0 ! ! A7 A(1,2,8) 98.6409 -DE/DX = 0.0 ! ! A8 A(1,2,12) 94.3012 -DE/DX = 0.0 ! ! A9 A(1,2,15) 98.9872 -DE/DX = 0.0 ! ! A10 A(8,2,12) 116.6237 -DE/DX = 0.0 ! ! A11 A(8,2,15) 118.9668 -DE/DX = 0.0 ! ! A12 A(12,2,15) 119.6049 -DE/DX = 0.0 ! ! A13 A(4,3,7) 98.6409 -DE/DX = 0.0 ! ! A14 A(4,3,9) 94.3012 -DE/DX = 0.0 ! ! A15 A(4,3,16) 98.9872 -DE/DX = 0.0 ! ! A16 A(7,3,9) 116.6237 -DE/DX = 0.0 ! ! A17 A(7,3,16) 118.9668 -DE/DX = 0.0 ! ! A18 A(9,3,16) 119.6049 -DE/DX = 0.0 ! ! A19 A(1,4,3) 107.1425 -DE/DX = 0.0 ! ! A20 A(1,4,6) 126.6731 -DE/DX = 0.0 ! ! A21 A(1,4,19) 107.498 -DE/DX = 0.0 ! ! A22 A(3,4,6) 89.7453 -DE/DX = 0.0 ! ! A23 A(3,4,19) 97.87 -DE/DX = 0.0 ! ! A24 A(6,4,19) 120.0246 -DE/DX = 0.0 ! ! A25 A(1,5,14) 103.2409 -DE/DX = 0.0 ! ! A26 A(4,6,11) 103.2409 -DE/DX = 0.0 ! ! A27 A(3,9,10) 106.9966 -DE/DX = 0.0 ! ! A28 A(3,9,11) 110.5313 -DE/DX = 0.0 ! ! A29 A(3,9,12) 112.7729 -DE/DX = 0.0 ! ! A30 A(10,9,11) 105.6918 -DE/DX = 0.0 ! ! A31 A(10,9,12) 109.3042 -DE/DX = 0.0 ! ! A32 A(11,9,12) 111.2024 -DE/DX = 0.0 ! ! A33 A(6,11,9) 100.8007 -DE/DX = 0.0 ! ! A34 A(2,12,9) 112.7729 -DE/DX = 0.0 ! ! A35 A(2,12,13) 106.9966 -DE/DX = 0.0 ! ! A36 A(2,12,14) 110.5313 -DE/DX = 0.0 ! ! A37 A(9,12,13) 109.3042 -DE/DX = 0.0 ! ! A38 A(9,12,14) 111.2024 -DE/DX = 0.0 ! ! A39 A(13,12,14) 105.6918 -DE/DX = 0.0 ! ! A40 A(5,14,12) 100.8007 -DE/DX = 0.0 ! ! A41 A(2,15,16) 118.5088 -DE/DX = 0.0 ! ! A42 A(2,15,17) 120.0934 -DE/DX = 0.0 ! ! A43 A(16,15,17) 119.779 -DE/DX = 0.0 ! ! A44 A(3,16,15) 118.5088 -DE/DX = 0.0 ! ! A45 A(3,16,18) 120.0934 -DE/DX = 0.0 ! ! A46 A(15,16,18) 119.779 -DE/DX = 0.0 ! ! A47 A(4,19,22) 130.7733 -DE/DX = 0.0 ! ! A48 A(4,19,23) 107.4365 -DE/DX = 0.0 ! ! A49 A(22,19,23) 121.7884 -DE/DX = 0.0 ! ! A50 A(1,20,21) 130.7733 -DE/DX = 0.0 ! ! A51 A(1,20,23) 107.4365 -DE/DX = 0.0 ! ! A52 A(21,20,23) 121.7884 -DE/DX = 0.0 ! ! A53 A(19,23,20) 109.2852 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -177.6567 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 64.5694 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) -56.3254 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) 53.7601 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -64.0138 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) 175.0914 -DE/DX = 0.0 ! ! D7 D(20,1,2,8) -66.5394 -DE/DX = 0.0 ! ! D8 D(20,1,2,12) 175.6867 -DE/DX = 0.0 ! ! D9 D(20,1,2,15) 54.7919 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D11 D(2,1,4,6) -102.9374 -DE/DX = 0.0 ! ! D12 D(2,1,4,19) 104.3288 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) 102.9374 -DE/DX = 0.0 ! ! D14 D(5,1,4,6) 0.0 -DE/DX = 0.0 ! ! D15 D(5,1,4,19) -152.7338 -DE/DX = 0.0 ! ! D16 D(20,1,4,3) -104.3288 -DE/DX = 0.0 ! ! D17 D(20,1,4,6) 152.7338 -DE/DX = 0.0 ! ! D18 D(20,1,4,19) 0.0 -DE/DX = 0.0 ! ! D19 D(2,1,5,14) 36.8311 -DE/DX = 0.0 ! ! D20 D(4,1,5,14) -74.5263 -DE/DX = 0.0 ! ! D21 D(20,1,5,14) 135.7815 -DE/DX = 0.0 ! ! D22 D(2,1,20,21) 74.215 -DE/DX = 0.0 ! ! D23 D(2,1,20,23) -105.2887 -DE/DX = 0.0 ! ! D24 D(4,1,20,21) -174.9569 -DE/DX = 0.0 ! ! D25 D(4,1,20,23) 5.5394 -DE/DX = 0.0 ! ! D26 D(5,1,20,21) -20.0691 -DE/DX = 0.0 ! ! D27 D(5,1,20,23) 160.4272 -DE/DX = 0.0 ! ! D28 D(1,2,12,9) -69.3814 -DE/DX = 0.0 ! ! D29 D(1,2,12,13) 170.4048 -DE/DX = 0.0 ! ! D30 D(1,2,12,14) 55.7928 -DE/DX = 0.0 ! ! D31 D(8,2,12,9) -171.2834 -DE/DX = 0.0 ! ! D32 D(8,2,12,13) 68.5029 -DE/DX = 0.0 ! ! D33 D(8,2,12,14) -46.1092 -DE/DX = 0.0 ! ! D34 D(15,2,12,9) 33.4986 -DE/DX = 0.0 ! ! D35 D(15,2,12,13) -86.7151 -DE/DX = 0.0 ! ! D36 D(15,2,12,14) 158.6729 -DE/DX = 0.0 ! ! D37 D(1,2,15,16) 64.8181 -DE/DX = 0.0 ! ! D38 D(1,2,15,17) -100.6508 -DE/DX = 0.0 ! ! D39 D(8,2,15,16) 169.9716 -DE/DX = 0.0 ! ! D40 D(8,2,15,17) 4.5027 -DE/DX = 0.0 ! ! D41 D(12,2,15,16) -35.3883 -DE/DX = 0.0 ! ! D42 D(12,2,15,17) 159.1428 -DE/DX = 0.0 ! ! D43 D(7,3,4,1) 177.6567 -DE/DX = 0.0 ! ! D44 D(7,3,4,6) -53.7601 -DE/DX = 0.0 ! ! D45 D(7,3,4,19) 66.5394 -DE/DX = 0.0 ! ! D46 D(9,3,4,1) -64.5694 -DE/DX = 0.0 ! ! D47 D(9,3,4,6) 64.0138 -DE/DX = 0.0 ! ! D48 D(9,3,4,19) -175.6867 -DE/DX = 0.0 ! ! D49 D(16,3,4,1) 56.3254 -DE/DX = 0.0 ! ! D50 D(16,3,4,6) -175.0914 -DE/DX = 0.0 ! ! D51 D(16,3,4,19) -54.7919 -DE/DX = 0.0 ! ! D52 D(4,3,9,10) -170.4048 -DE/DX = 0.0 ! ! D53 D(4,3,9,11) -55.7928 -DE/DX = 0.0 ! ! D54 D(4,3,9,12) 69.3814 -DE/DX = 0.0 ! ! D55 D(7,3,9,10) -68.5029 -DE/DX = 0.0 ! ! D56 D(7,3,9,11) 46.1092 -DE/DX = 0.0 ! ! D57 D(7,3,9,12) 171.2834 -DE/DX = 0.0 ! ! D58 D(16,3,9,10) 86.7151 -DE/DX = 0.0 ! ! D59 D(16,3,9,11) -158.6729 -DE/DX = 0.0 ! ! D60 D(16,3,9,12) -33.4986 -DE/DX = 0.0 ! ! D61 D(4,3,16,15) -64.8181 -DE/DX = 0.0 ! ! D62 D(4,3,16,18) 100.6508 -DE/DX = 0.0 ! ! D63 D(7,3,16,15) -169.9716 -DE/DX = 0.0 ! ! D64 D(7,3,16,18) -4.5027 -DE/DX = 0.0 ! ! D65 D(9,3,16,15) 35.3883 -DE/DX = 0.0 ! ! D66 D(9,3,16,18) -159.1428 -DE/DX = 0.0 ! ! D67 D(1,4,6,11) 74.5263 -DE/DX = 0.0 ! ! D68 D(3,4,6,11) -36.8311 -DE/DX = 0.0 ! ! D69 D(19,4,6,11) -135.7815 -DE/DX = 0.0 ! ! D70 D(1,4,19,22) 174.9569 -DE/DX = 0.0 ! ! D71 D(1,4,19,23) -5.5394 -DE/DX = 0.0 ! ! D72 D(3,4,19,22) -74.215 -DE/DX = 0.0 ! ! D73 D(3,4,19,23) 105.2887 -DE/DX = 0.0 ! ! D74 D(6,4,19,22) 20.0691 -DE/DX = 0.0 ! ! D75 D(6,4,19,23) -160.4272 -DE/DX = 0.0 ! ! D76 D(1,5,14,12) -18.3765 -DE/DX = 0.0 ! ! D77 D(4,6,11,9) 18.3765 -DE/DX = 0.0 ! ! D78 D(3,9,11,6) 35.8264 -DE/DX = 0.0 ! ! D79 D(10,9,11,6) 151.2582 -DE/DX = 0.0 ! ! D80 D(12,9,11,6) -90.233 -DE/DX = 0.0 ! ! D81 D(3,9,12,2) 0.0 -DE/DX = 0.0 ! ! D82 D(3,9,12,13) 118.8791 -DE/DX = 0.0 ! ! D83 D(3,9,12,14) -124.8087 -DE/DX = 0.0 ! ! D84 D(10,9,12,2) -118.8791 -DE/DX = 0.0 ! ! D85 D(10,9,12,13) 0.0 -DE/DX = 0.0 ! ! D86 D(10,9,12,14) 116.3122 -DE/DX = 0.0 ! ! D87 D(11,9,12,2) 124.8087 -DE/DX = 0.0 ! ! D88 D(11,9,12,13) -116.3122 -DE/DX = 0.0 ! ! D89 D(11,9,12,14) 0.0 -DE/DX = 0.0 ! ! D90 D(2,12,14,5) -35.8264 -DE/DX = 0.0 ! ! D91 D(9,12,14,5) 90.233 -DE/DX = 0.0 ! ! D92 D(13,12,14,5) -151.2582 -DE/DX = 0.0 ! ! D93 D(2,15,16,3) 0.0 -DE/DX = 0.0 ! ! D94 D(2,15,16,18) -165.5158 -DE/DX = 0.0 ! ! D95 D(17,15,16,3) 165.5158 -DE/DX = 0.0 ! ! D96 D(17,15,16,18) 0.0 -DE/DX = 0.0 ! ! D97 D(4,19,23,20) 9.1543 -DE/DX = 0.0 ! ! D98 D(22,19,23,20) -171.2879 -DE/DX = 0.0 ! ! D99 D(1,20,23,19) -9.1543 -DE/DX = 0.0 ! ! D100 D(21,20,23,19) 171.2879 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.343540 -0.696971 -1.075239 2 6 0 -1.309051 -1.365566 0.327386 3 6 0 -1.309051 1.365566 0.327386 4 6 0 0.343540 0.696971 -1.075239 5 1 0 -0.055510 -1.342993 -1.845571 6 1 0 -0.055510 1.342993 -1.845571 7 1 0 -1.158234 2.440245 0.257039 8 1 0 -1.158234 -2.440245 0.257039 9 6 0 -2.420519 0.779118 -0.518854 10 1 0 -3.368411 1.142104 -0.100066 11 1 0 -2.376414 1.175179 -1.538880 12 6 0 -2.420519 -0.779118 -0.518854 13 1 0 -3.368411 -1.142104 -0.100066 14 1 0 -2.376414 -1.175180 -1.538880 15 6 0 -0.898612 -0.701539 1.478966 16 6 0 -0.898612 0.701539 1.478966 17 1 0 -0.369820 -1.241240 2.259961 18 1 0 -0.369820 1.241240 2.259961 19 6 0 1.494449 1.141814 -0.258887 20 6 0 1.494449 -1.141814 -0.258887 21 8 0 1.928919 -2.242385 -0.048793 22 8 0 1.928919 2.242385 -0.048793 23 8 0 2.072242 0.000000 0.309026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.268355 0.000000 3 C 2.992068 2.731131 0.000000 4 C 1.393942 2.992068 2.268355 0.000000 5 H 1.081664 2.508708 3.691801 2.216778 0.000000 6 H 2.216778 3.691801 2.508708 1.081664 2.685986 7 H 3.724569 3.809448 1.087488 2.658815 4.466527 8 H 2.658815 1.087488 3.809448 3.724569 2.615517 9 C 3.182519 2.559522 1.515059 2.820698 3.443370 10 H 4.255790 3.272933 2.115092 3.863637 4.494197 11 H 3.334376 3.328303 2.158346 2.800321 3.438291 12 C 2.820698 1.515059 2.559522 3.182519 2.769729 13 H 3.863637 2.115092 3.272933 4.255790 3.749994 14 H 2.800321 2.158346 3.328303 3.334376 2.347086 15 C 2.840234 1.391232 2.401566 3.165871 3.489244 16 C 3.165871 2.401566 1.391232 2.840234 3.992928 17 H 3.453791 2.152315 3.378230 3.922895 4.118803 18 H 3.922895 3.378230 2.152315 3.453791 4.861321 19 C 2.317790 3.806610 2.872872 1.479495 3.330796 20 C 1.479495 2.872872 3.806610 2.317790 2.227198 21 O 2.440353 3.375615 4.862435 3.493828 2.824053 22 O 3.493828 4.862435 3.375615 2.440353 4.474518 23 O 2.321717 3.646677 3.646677 2.321717 3.312589 6 7 8 9 10 6 H 0.000000 7 H 2.615517 0.000000 8 H 4.466527 4.880490 0.000000 9 C 2.769729 2.225919 3.543963 0.000000 10 H 3.749994 2.587968 4.224410 1.098017 0.000000 11 H 2.347086 2.511907 4.216703 1.095109 1.747952 12 C 3.443370 3.543963 2.225919 1.558236 2.182883 13 H 4.494197 4.224410 2.587968 2.182883 2.284209 14 H 3.438291 4.216703 2.511907 2.204921 2.902421 15 C 3.992928 3.381023 2.140936 2.915447 3.462986 16 C 3.489244 2.140936 3.381023 2.512668 2.964346 17 H 4.861321 4.264578 2.463921 4.001128 4.499068 18 H 4.118803 2.463921 4.264578 3.484356 3.817212 19 C 2.227198 2.998138 4.487098 3.940318 4.865453 20 C 3.330796 4.487098 2.998138 4.368585 5.374841 21 O 4.474518 5.617034 3.108568 5.316771 6.286423 22 O 2.824053 3.108568 5.617034 4.612995 5.410634 23 O 3.312589 4.048886 4.048886 4.634362 5.574268 11 12 13 14 15 11 H 0.000000 12 C 2.204921 0.000000 13 H 2.902421 1.098017 0.000000 14 H 2.350359 1.095109 1.747952 0.000000 15 C 3.848813 2.512668 2.964346 3.393468 0.000000 16 C 3.393468 2.915447 3.462986 3.848813 1.403078 17 H 4.929168 3.484356 3.817212 4.296740 1.086671 18 H 4.296740 4.001128 4.499068 4.929168 2.159622 19 C 4.077140 4.368585 5.374841 4.689394 3.484942 20 C 4.689394 3.940318 4.865453 4.077140 2.990103 21 O 5.695261 4.612995 5.410634 4.679228 3.564153 22 O 4.679228 5.316771 6.286423 5.695261 4.358403 23 O 4.958462 4.634362 5.574268 4.958462 3.269081 16 17 18 19 20 16 C 0.000000 17 H 2.159622 0.000000 18 H 1.086671 2.482481 0.000000 19 C 2.990103 3.936882 3.135280 0.000000 20 C 3.484942 3.135280 3.936882 2.283627 0.000000 21 O 4.358403 3.408348 4.769716 3.418436 1.201733 22 O 3.564153 4.769716 3.408348 1.201733 3.418436 23 O 3.269081 3.363107 3.363107 1.400039 1.400039 21 22 23 21 O 0.000000 22 O 4.484771 0.000000 23 O 2.275273 2.275273 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.056071 -0.381753 -0.696971 2 6 0 -0.298046 1.310814 -1.365566 3 6 0 -0.298046 1.310814 1.365566 4 6 0 1.056071 -0.381753 0.696971 5 1 0 1.837649 -0.005207 -1.342993 6 1 0 1.837649 -0.005207 1.342993 7 1 0 -0.232102 1.158020 2.440245 8 1 0 -0.232102 1.158020 -2.440245 9 6 0 0.580066 2.397277 0.779118 10 1 0 0.188939 3.356914 1.142104 11 1 0 1.598384 2.323614 1.175180 12 6 0 0.580066 2.397277 -0.779118 13 1 0 0.188939 3.356914 -1.142104 14 1 0 1.598384 2.323614 -1.175180 15 6 0 -1.461043 0.933939 -0.701539 16 6 0 -1.461043 0.933939 0.701539 17 1 0 -2.257043 0.428014 -1.241240 18 1 0 -2.257043 0.428014 1.241240 19 6 0 0.206690 -1.508507 1.141814 20 6 0 0.206690 -1.508507 -1.141814 21 8 0 -0.015913 -1.936703 -2.242385 22 8 0 -0.015913 -1.936703 2.242385 23 8 0 -0.377738 -2.069590 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240257 0.8477900 0.6467456 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") Virtual (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A") (A') (A") (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.20129 -19.14545 -19.14545 -10.32362 -10.32360 Alpha occ. eigenvalues -- -10.23150 -10.23148 -10.22561 -10.22505 -10.21707 Alpha occ. eigenvalues -- -10.21690 -10.20981 -10.20929 -1.12094 -1.05653 Alpha occ. eigenvalues -- -1.01835 -0.87275 -0.81557 -0.77179 -0.77020 Alpha occ. eigenvalues -- -0.68415 -0.64121 -0.62294 -0.61480 -0.57390 Alpha occ. eigenvalues -- -0.53480 -0.50385 -0.49400 -0.48970 -0.47057 Alpha occ. eigenvalues -- -0.46070 -0.44484 -0.43823 -0.43492 -0.42618 Alpha occ. eigenvalues -- -0.42026 -0.39956 -0.38854 -0.38175 -0.36456 Alpha occ. eigenvalues -- -0.35777 -0.34491 -0.31580 -0.29679 -0.27218 Alpha occ. eigenvalues -- -0.26656 -0.24229 Alpha virt. eigenvalues -- -0.06774 -0.05260 0.01827 0.05336 0.05759 Alpha virt. eigenvalues -- 0.09716 0.10258 0.10575 0.12022 0.13758 Alpha virt. eigenvalues -- 0.14172 0.15266 0.16666 0.17508 0.17706 Alpha virt. eigenvalues -- 0.19838 0.21244 0.22067 0.22443 0.25426 Alpha virt. eigenvalues -- 0.27491 0.27659 0.30572 0.32446 0.38987 Alpha virt. eigenvalues -- 0.39925 0.42228 0.44302 0.45561 0.46119 Alpha virt. eigenvalues -- 0.48479 0.49903 0.52378 0.54085 0.54211 Alpha virt. eigenvalues -- 0.55884 0.56251 0.57122 0.59321 0.61791 Alpha virt. eigenvalues -- 0.62012 0.63278 0.64374 0.65598 0.67823 Alpha virt. eigenvalues -- 0.70067 0.71691 0.72986 0.75265 0.77415 Alpha virt. eigenvalues -- 0.77519 0.78679 0.81832 0.82095 0.82296 Alpha virt. eigenvalues -- 0.82948 0.83576 0.84460 0.85551 0.86019 Alpha virt. eigenvalues -- 0.86574 0.87611 0.89303 0.90773 0.92058 Alpha virt. eigenvalues -- 0.94368 0.94391 0.97259 0.99763 1.03103 Alpha virt. eigenvalues -- 1.04347 1.04434 1.07565 1.07801 1.08165 Alpha virt. eigenvalues -- 1.14949 1.15948 1.18250 1.19680 1.23770 Alpha virt. eigenvalues -- 1.24285 1.31783 1.35072 1.35628 1.37407 Alpha virt. eigenvalues -- 1.38496 1.40375 1.43687 1.45296 1.48601 Alpha virt. eigenvalues -- 1.50204 1.51625 1.52384 1.61585 1.63366 Alpha virt. eigenvalues -- 1.69145 1.71436 1.72023 1.73005 1.76305 Alpha virt. eigenvalues -- 1.77756 1.77917 1.79645 1.80457 1.82033 Alpha virt. eigenvalues -- 1.82443 1.84876 1.85993 1.86526 1.89844 Alpha virt. eigenvalues -- 1.92885 1.95321 1.96030 1.98630 2.01079 Alpha virt. eigenvalues -- 2.04062 2.05347 2.07176 2.08686 2.08814 Alpha virt. eigenvalues -- 2.13519 2.14460 2.22480 2.22562 2.26001 Alpha virt. eigenvalues -- 2.26699 2.29474 2.29541 2.31465 2.37117 Alpha virt. eigenvalues -- 2.37561 2.38762 2.41449 2.42272 2.46731 Alpha virt. eigenvalues -- 2.52140 2.57991 2.58160 2.62353 2.64349 Alpha virt. eigenvalues -- 2.65796 2.67077 2.67366 2.69213 2.69763 Alpha virt. eigenvalues -- 2.72640 2.81356 2.83421 2.89752 2.92087 Alpha virt. eigenvalues -- 2.99340 3.03259 3.08492 3.14578 3.23702 Alpha virt. eigenvalues -- 4.03892 4.09581 4.10949 4.17764 4.30267 Alpha virt. eigenvalues -- 4.34172 4.40757 4.41731 4.50922 4.54856 Alpha virt. eigenvalues -- 4.55468 4.74085 4.93953 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.397114 0.100650 -0.018698 0.368507 0.356128 -0.030385 2 C 0.100650 4.989228 -0.021655 -0.018698 -0.009890 0.000943 3 C -0.018698 -0.021655 4.989228 0.100650 0.000943 -0.009890 4 C 0.368507 -0.018698 0.100650 5.397114 -0.030385 0.356128 5 H 0.356128 -0.009890 0.000943 -0.030385 0.527683 -0.002602 6 H -0.030385 0.000943 -0.009890 0.356128 -0.002602 0.527683 7 H 0.001416 0.000227 0.364727 -0.013641 -0.000042 -0.000242 8 H -0.013641 0.364727 0.000227 0.001416 -0.000242 -0.000042 9 C -0.010366 -0.031952 0.372818 -0.012752 -0.000389 -0.003142 10 H 0.000187 0.001681 -0.035598 0.002102 0.000014 0.000061 11 H 0.001199 0.001401 -0.033845 -0.005212 -0.000243 0.004562 12 C -0.012752 0.372818 -0.031952 -0.010366 -0.003142 -0.000389 13 H 0.002102 -0.035598 0.001681 0.000187 0.000061 0.000014 14 H -0.005212 -0.033845 0.001401 0.001199 0.004562 -0.000243 15 C -0.003737 0.546485 -0.042799 -0.030019 0.000292 0.000618 16 C -0.030019 -0.042799 0.546485 -0.003737 0.000618 0.000292 17 H 0.000664 -0.047016 0.005500 -0.000076 -0.000073 0.000007 18 H -0.000076 0.005500 -0.047016 0.000664 0.000007 -0.000073 19 C -0.030431 0.000234 -0.005498 0.325388 0.003712 -0.026618 20 C 0.325388 -0.005498 0.000234 -0.030431 -0.026618 0.003712 21 O -0.074189 -0.002598 0.000023 0.003664 0.000418 -0.000034 22 O 0.003664 0.000023 -0.002598 -0.074189 -0.000034 0.000418 23 O -0.099418 -0.002028 -0.002028 -0.099418 0.002655 0.002655 7 8 9 10 11 12 1 C 0.001416 -0.013641 -0.010366 0.000187 0.001199 -0.012752 2 C 0.000227 0.364727 -0.031952 0.001681 0.001401 0.372818 3 C 0.364727 0.000227 0.372818 -0.035598 -0.033845 -0.031952 4 C -0.013641 0.001416 -0.012752 0.002102 -0.005212 -0.010366 5 H -0.000042 -0.000242 -0.000389 0.000014 -0.000243 -0.003142 6 H -0.000242 -0.000042 -0.003142 0.000061 0.004562 -0.000389 7 H 0.559469 -0.000004 -0.045644 -0.000719 -0.001301 0.004711 8 H -0.000004 0.559469 0.004711 -0.000094 -0.000143 -0.045644 9 C -0.045644 0.004711 5.061516 0.375137 0.364449 0.327558 10 H -0.000719 -0.000094 0.375137 0.570707 -0.037923 -0.032126 11 H -0.001301 -0.000143 0.364449 -0.037923 0.587040 -0.029467 12 C 0.004711 -0.045644 0.327558 -0.032126 -0.029467 5.061516 13 H -0.000094 -0.000719 -0.032126 -0.011442 0.004233 0.375137 14 H -0.000143 -0.001301 -0.029467 0.004233 -0.009550 0.364449 15 C 0.006671 -0.038223 -0.028369 0.001668 0.000743 -0.031221 16 C -0.038223 0.006671 -0.031221 -0.005805 0.003594 -0.028369 17 H -0.000121 -0.006576 -0.000087 -0.000002 0.000012 0.005056 18 H -0.006576 -0.000121 0.005056 -0.000088 -0.000151 -0.000087 19 C -0.000207 -0.000021 0.000742 -0.000028 0.000256 0.000133 20 C -0.000021 -0.000207 0.000133 0.000002 -0.000019 0.000742 21 O 0.000000 0.002778 0.000000 0.000000 0.000000 0.000089 22 O 0.002778 0.000000 0.000089 -0.000001 0.000004 0.000000 23 O 0.000070 0.000070 -0.000007 0.000000 0.000000 -0.000007 13 14 15 16 17 18 1 C 0.002102 -0.005212 -0.003737 -0.030019 0.000664 -0.000076 2 C -0.035598 -0.033845 0.546485 -0.042799 -0.047016 0.005500 3 C 0.001681 0.001401 -0.042799 0.546485 0.005500 -0.047016 4 C 0.000187 0.001199 -0.030019 -0.003737 -0.000076 0.000664 5 H 0.000061 0.004562 0.000292 0.000618 -0.000073 0.000007 6 H 0.000014 -0.000243 0.000618 0.000292 0.000007 -0.000073 7 H -0.000094 -0.000143 0.006671 -0.038223 -0.000121 -0.006576 8 H -0.000719 -0.001301 -0.038223 0.006671 -0.006576 -0.000121 9 C -0.032126 -0.029467 -0.028369 -0.031221 -0.000087 0.005056 10 H -0.011442 0.004233 0.001668 -0.005805 -0.000002 -0.000088 11 H 0.004233 -0.009550 0.000743 0.003594 0.000012 -0.000151 12 C 0.375137 0.364449 -0.031221 -0.028369 0.005056 -0.000087 13 H 0.570707 -0.037923 -0.005805 0.001668 -0.000088 -0.000002 14 H -0.037923 0.587040 0.003594 0.000743 -0.000151 0.000012 15 C -0.005805 0.003594 4.895954 0.512269 0.372196 -0.045389 16 C 0.001668 0.000743 0.512269 4.895954 -0.045389 0.372196 17 H -0.000088 -0.000151 0.372196 -0.045389 0.557652 -0.006169 18 H -0.000002 0.000012 -0.045389 0.372196 -0.006169 0.557652 19 C 0.000002 -0.000019 -0.000912 -0.002569 -0.000066 0.001551 20 C -0.000028 0.000256 -0.002569 -0.000912 0.001551 -0.000066 21 O -0.000001 0.000004 -0.002277 0.000144 0.000300 0.000002 22 O 0.000000 0.000000 0.000144 -0.002277 0.000002 0.000300 23 O 0.000000 0.000000 0.003592 0.003592 -0.000306 -0.000306 19 20 21 22 23 1 C -0.030431 0.325388 -0.074189 0.003664 -0.099418 2 C 0.000234 -0.005498 -0.002598 0.000023 -0.002028 3 C -0.005498 0.000234 0.000023 -0.002598 -0.002028 4 C 0.325388 -0.030431 0.003664 -0.074189 -0.099418 5 H 0.003712 -0.026618 0.000418 -0.000034 0.002655 6 H -0.026618 0.003712 -0.000034 0.000418 0.002655 7 H -0.000207 -0.000021 0.000000 0.002778 0.000070 8 H -0.000021 -0.000207 0.002778 0.000000 0.000070 9 C 0.000742 0.000133 0.000000 0.000089 -0.000007 10 H -0.000028 0.000002 0.000000 -0.000001 0.000000 11 H 0.000256 -0.000019 0.000000 0.000004 0.000000 12 C 0.000133 0.000742 0.000089 0.000000 -0.000007 13 H 0.000002 -0.000028 -0.000001 0.000000 0.000000 14 H -0.000019 0.000256 0.000004 0.000000 0.000000 15 C -0.000912 -0.002569 -0.002277 0.000144 0.003592 16 C -0.002569 -0.000912 0.000144 -0.002277 0.003592 17 H -0.000066 0.001551 0.000300 0.000002 -0.000306 18 H 0.001551 -0.000066 0.000002 0.000300 -0.000306 19 C 4.305756 -0.025550 0.000059 0.610136 0.215546 20 C -0.025550 4.305756 0.610136 0.000059 0.215546 21 O 0.000059 0.610136 7.984615 -0.000027 -0.065068 22 O 0.610136 0.000059 -0.000027 7.984615 -0.065068 23 O 0.215546 0.215546 -0.065068 -0.065068 8.360696 Mulliken charges: 1 1 C -0.228095 2 C -0.132340 3 C -0.132340 4 C -0.228095 5 H 0.176568 6 H 0.176568 7 H 0.166906 8 H 0.166906 9 C -0.286687 10 H 0.168035 11 H 0.150361 12 C -0.286687 13 H 0.168035 14 H 0.150361 15 C -0.112906 16 C -0.112906 17 H 0.163178 18 H 0.163178 19 C 0.628402 20 C 0.628402 21 O -0.458037 22 O -0.458037 23 O -0.470769 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.051528 2 C 0.034566 3 C 0.034566 4 C -0.051528 9 C 0.031708 12 C 0.031708 15 C 0.050272 16 C 0.050272 19 C 0.628402 20 C 0.628402 21 O -0.458037 22 O -0.458037 23 O -0.470769 APT charges: 1 1 C -0.140884 2 C 0.114504 3 C 0.114504 4 C -0.140884 5 H 0.043501 6 H 0.043501 7 H 0.003860 8 H 0.003860 9 C 0.074775 10 H -0.024405 11 H -0.020085 12 C 0.074775 13 H -0.024405 14 H -0.020085 15 C -0.096293 16 C -0.096293 17 H 0.048042 18 H 0.048042 19 C 1.079647 20 C 1.079647 21 O -0.706652 22 O -0.706652 23 O -0.752019 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097383 2 C 0.118364 3 C 0.118364 4 C -0.097383 9 C 0.030285 12 C 0.030285 15 C -0.048251 16 C -0.048251 19 C 1.079647 20 C 1.079647 21 O -0.706652 22 O -0.706652 23 O -0.752019 Electronic spatial extent (au): = 1919.8479 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5516 Y= 5.9139 Z= 0.0000 Tot= 6.1141 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.1614 YY= -81.1742 ZZ= -82.0841 XY= -0.6966 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.3118 YY= -3.7009 ZZ= -4.6109 XY= -0.6966 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7545 YYY= 12.7822 ZZZ= 0.0000 XYY= 9.5770 XXY= -7.9234 XXZ= 0.0000 XZZ= 1.0039 YZZ= 27.6187 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -371.7612 YYYY= -1271.6250 ZZZZ= -846.9467 XXXY= 14.3654 XXXZ= 0.0000 YYYX= -3.5575 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -282.7819 XXZZ= -183.2140 YYZZ= -393.4489 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.2262 N-N= 8.133774032011D+02 E-N=-3.054125932510D+03 KE= 6.071007614922D+02 Symmetry A' KE= 3.421626720024D+02 Symmetry A" KE= 2.649380894898D+02 Exact polarizability: 93.071 -1.896 116.710 0.000 0.000 120.936 Approx polarizability: 170.737 -16.757 182.078 0.000 0.000 232.695 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -446.9523 -14.3288 -0.0006 -0.0005 -0.0004 4.3213 Low frequencies --- 11.1437 59.6167 118.3553 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 7.2768985 16.2469025 23.7481266 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A" Frequencies -- -446.9517 59.6026 118.3333 Red. masses -- 7.5736 4.5293 6.0192 Frc consts -- 0.8914 0.0095 0.0497 IR Inten -- 1.4434 1.2850 0.2306 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 -0.27 0.08 -0.04 -0.01 -0.05 -0.02 -0.04 -0.15 2 6 -0.24 0.28 -0.09 0.15 0.05 -0.02 -0.08 0.18 0.02 3 6 -0.24 0.28 0.09 -0.15 -0.05 -0.02 0.08 -0.18 0.02 4 6 0.25 -0.27 -0.08 0.04 0.01 -0.05 0.02 0.04 -0.15 5 1 -0.08 0.13 -0.07 -0.04 -0.08 -0.10 -0.07 -0.03 -0.20 6 1 -0.08 0.13 0.07 0.04 0.08 -0.10 0.07 0.03 -0.20 7 1 -0.14 0.16 0.07 -0.23 -0.12 -0.03 0.14 -0.32 0.00 8 1 -0.14 0.16 -0.07 0.23 0.12 -0.03 -0.14 0.32 0.00 9 6 -0.01 0.01 0.00 -0.12 0.01 0.11 -0.03 -0.04 0.12 10 1 0.17 0.10 -0.02 -0.25 -0.02 0.04 -0.17 -0.11 0.16 11 1 -0.02 -0.13 0.01 -0.18 0.08 0.27 -0.03 0.07 0.15 12 6 -0.01 0.01 0.00 0.12 -0.01 0.11 0.03 0.04 0.12 13 1 0.17 0.10 0.02 0.25 0.02 0.04 0.17 0.11 0.16 14 1 -0.02 -0.13 -0.01 0.18 -0.08 0.27 0.03 -0.07 0.15 15 6 0.02 0.01 -0.06 0.07 0.04 -0.16 -0.04 0.10 0.04 16 6 0.02 0.01 0.06 -0.07 -0.04 -0.16 0.04 -0.10 0.04 17 1 0.12 -0.23 0.01 0.11 0.09 -0.27 -0.08 0.19 0.01 18 1 0.12 -0.23 -0.01 -0.11 -0.09 -0.27 0.08 -0.19 0.01 19 6 0.02 -0.04 -0.01 0.10 0.01 0.03 -0.02 0.10 -0.05 20 6 0.02 -0.04 0.01 -0.10 -0.01 0.03 0.02 -0.10 -0.05 21 8 -0.01 0.01 0.00 -0.20 0.00 0.04 0.10 -0.28 0.00 22 8 -0.01 0.01 0.00 0.20 0.00 0.04 -0.10 0.28 0.00 23 8 -0.03 -0.01 0.00 0.00 0.00 0.07 0.00 0.00 0.00 4 5 6 A' A" A' Frequencies -- 126.1265 164.5987 175.4872 Red. masses -- 6.9822 4.9174 15.1616 Frc consts -- 0.0654 0.0785 0.2751 IR Inten -- 4.0302 0.0021 2.3975 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.03 0.00 0.08 -0.05 0.10 0.03 0.00 0.00 2 6 -0.05 0.14 0.00 -0.12 0.23 -0.13 0.00 -0.01 0.00 3 6 -0.05 0.14 0.00 0.12 -0.23 -0.13 0.00 -0.01 0.00 4 6 -0.17 0.03 0.00 -0.08 0.05 0.10 0.03 0.00 0.00 5 1 -0.17 0.06 0.01 0.06 0.02 0.13 0.09 -0.09 0.02 6 1 -0.17 0.06 -0.01 -0.06 -0.02 0.13 0.09 -0.09 -0.02 7 1 -0.08 0.15 0.01 0.09 -0.25 -0.14 -0.01 0.01 0.01 8 1 -0.08 0.15 -0.01 -0.09 0.25 -0.14 -0.01 0.01 -0.01 9 6 0.06 0.04 0.00 0.08 -0.14 -0.05 -0.02 0.00 0.00 10 1 0.17 0.09 0.00 0.15 -0.19 0.16 -0.04 -0.01 0.00 11 1 0.06 -0.06 0.00 0.13 -0.23 -0.18 -0.02 0.02 0.00 12 6 0.06 0.04 0.00 -0.08 0.14 -0.05 -0.02 0.00 0.00 13 1 0.17 0.09 0.00 -0.15 0.19 0.16 -0.04 -0.01 0.00 14 1 0.06 -0.06 0.00 -0.13 0.23 -0.18 -0.02 0.02 0.00 15 6 -0.09 0.26 0.00 -0.04 0.07 -0.11 0.01 -0.05 0.00 16 6 -0.09 0.26 0.00 0.04 -0.07 -0.11 0.01 -0.05 0.00 17 1 -0.15 0.36 0.00 -0.05 0.11 -0.13 0.02 -0.07 0.00 18 1 -0.15 0.36 0.00 0.05 -0.11 -0.13 0.02 -0.07 0.00 19 6 0.01 -0.12 -0.01 -0.02 -0.04 0.07 -0.06 0.08 -0.02 20 6 0.01 -0.12 0.01 0.02 0.04 0.07 -0.06 0.08 0.02 21 8 0.15 -0.21 0.01 -0.03 0.08 0.07 0.31 -0.26 0.08 22 8 0.15 -0.21 -0.01 0.03 -0.08 0.07 0.31 -0.26 -0.08 23 8 0.08 -0.20 0.00 0.00 0.00 0.07 -0.55 0.53 0.00 7 8 9 A" A' A' Frequencies -- 208.6827 242.3790 365.1896 Red. masses -- 1.9726 3.9029 3.2802 Frc consts -- 0.0506 0.1351 0.2577 IR Inten -- 1.0733 2.7910 0.1416 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.03 -0.04 -0.03 -0.01 0.15 -0.09 -0.01 2 6 0.07 -0.05 0.02 0.10 0.08 0.01 0.05 -0.10 0.02 3 6 -0.07 0.05 0.02 0.10 0.08 -0.01 0.05 -0.10 -0.02 4 6 0.03 -0.02 -0.03 -0.04 -0.03 0.01 0.15 -0.09 0.01 5 1 -0.02 -0.01 -0.04 0.00 -0.07 0.01 0.18 -0.11 0.00 6 1 0.02 0.01 -0.04 0.00 -0.07 -0.01 0.18 -0.11 0.00 7 1 -0.13 0.03 0.02 0.12 0.10 0.00 0.08 -0.17 -0.03 8 1 0.13 -0.03 0.02 0.12 0.10 0.00 0.08 -0.17 0.03 9 6 0.11 -0.09 0.05 -0.08 0.23 0.00 -0.11 0.03 0.00 10 1 0.42 -0.03 0.22 -0.25 0.15 0.02 -0.31 -0.04 -0.01 11 1 0.14 -0.40 -0.09 -0.06 0.40 0.00 -0.09 0.23 0.00 12 6 -0.11 0.09 0.05 -0.08 0.23 0.00 -0.11 0.03 0.00 13 1 -0.42 0.03 0.22 -0.25 0.15 -0.02 -0.31 -0.04 0.01 14 1 -0.14 0.40 -0.09 -0.06 0.40 0.00 -0.09 0.23 0.00 15 6 0.04 -0.05 -0.04 0.15 -0.07 0.00 -0.06 0.17 0.00 16 6 -0.04 0.05 -0.04 0.15 -0.07 0.00 -0.06 0.17 0.00 17 1 0.08 -0.11 -0.05 0.23 -0.20 0.00 -0.19 0.36 0.01 18 1 -0.08 0.11 -0.05 0.23 -0.20 0.00 -0.19 0.36 -0.01 19 6 0.02 0.02 -0.01 -0.04 -0.06 0.00 0.05 -0.03 0.00 20 6 -0.02 -0.02 -0.01 -0.04 -0.06 0.00 0.05 -0.03 0.00 21 8 0.00 -0.05 0.00 -0.06 -0.10 0.02 -0.06 -0.04 0.02 22 8 0.00 0.05 0.00 -0.06 -0.10 -0.02 -0.06 -0.04 -0.02 23 8 0.00 0.00 0.00 -0.02 -0.07 0.00 0.02 0.05 0.00 10 11 12 A' A" A" Frequencies -- 409.0612 414.8628 537.5365 Red. masses -- 9.1816 6.2827 4.5687 Frc consts -- 0.9052 0.6371 0.7778 IR Inten -- 7.9858 1.0984 0.4755 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.18 0.02 0.29 -0.25 0.03 0.01 0.02 0.02 2 6 0.06 -0.05 0.00 -0.03 -0.02 0.02 0.08 0.13 0.03 3 6 0.06 -0.05 0.00 0.03 0.02 0.02 -0.08 -0.13 0.03 4 6 -0.07 -0.18 -0.02 -0.29 0.25 0.03 -0.01 -0.02 0.02 5 1 -0.06 -0.26 -0.01 0.36 -0.20 0.14 0.02 0.04 0.04 6 1 -0.06 -0.26 0.01 -0.36 0.20 0.14 -0.02 -0.04 0.04 7 1 0.11 -0.12 -0.02 -0.04 0.04 0.03 0.08 0.05 0.05 8 1 0.11 -0.12 0.02 0.04 -0.04 0.03 -0.08 -0.05 0.05 9 6 -0.07 0.05 0.00 0.02 0.04 0.08 -0.11 -0.15 -0.16 10 1 -0.23 -0.02 0.00 0.03 0.04 0.07 -0.18 -0.21 -0.10 11 1 -0.05 0.20 0.00 0.03 0.02 0.06 -0.13 -0.11 -0.10 12 6 -0.07 0.05 0.00 -0.02 -0.04 0.08 0.11 0.15 -0.16 13 1 -0.23 -0.02 0.00 -0.03 -0.04 0.07 0.18 0.21 -0.10 14 1 -0.05 0.20 0.00 -0.03 -0.02 0.06 0.13 0.11 -0.10 15 6 0.02 0.06 0.00 0.03 -0.11 0.02 0.20 -0.06 0.16 16 6 0.02 0.06 0.00 -0.03 0.11 0.02 -0.20 0.06 0.16 17 1 -0.01 0.10 0.02 0.07 -0.23 0.07 0.38 -0.23 0.06 18 1 -0.01 0.10 -0.02 -0.07 0.23 0.07 -0.38 0.23 0.06 19 6 -0.09 -0.08 0.02 -0.13 0.12 -0.07 0.00 -0.01 -0.02 20 6 -0.09 -0.08 -0.02 0.13 -0.12 -0.07 0.00 0.01 -0.02 21 8 0.24 0.25 -0.22 -0.14 -0.03 -0.06 -0.02 -0.03 0.00 22 8 0.24 0.25 0.22 0.14 0.03 -0.06 0.02 0.03 0.00 23 8 -0.24 -0.20 0.00 0.00 0.00 -0.06 0.00 0.00 -0.03 13 14 15 A" A' A" Frequencies -- 552.2439 593.1913 600.6178 Red. masses -- 3.0968 6.0103 4.7773 Frc consts -- 0.5564 1.2460 1.0154 IR Inten -- 0.4111 0.1649 5.8964 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 0.04 0.05 -0.05 -0.03 -0.02 -0.20 -0.12 2 6 0.10 -0.07 0.05 -0.01 0.02 0.31 0.06 -0.01 0.02 3 6 -0.10 0.07 0.05 -0.01 0.02 -0.31 -0.06 0.01 0.02 4 6 -0.06 -0.02 0.04 0.05 -0.05 0.03 0.02 0.20 -0.12 5 1 0.16 0.00 0.15 0.14 -0.11 0.04 -0.10 -0.40 -0.33 6 1 -0.16 0.00 0.15 0.14 -0.11 -0.04 0.10 0.40 -0.33 7 1 0.02 0.05 0.04 -0.01 0.12 -0.30 0.04 0.00 0.01 8 1 -0.02 -0.05 0.04 -0.01 0.12 0.30 -0.04 0.00 0.01 9 6 -0.02 -0.02 -0.08 0.13 0.16 -0.06 -0.01 -0.03 -0.04 10 1 0.19 0.06 -0.06 0.21 0.13 0.11 0.12 0.01 0.00 11 1 -0.03 -0.21 -0.09 0.07 -0.08 0.04 -0.02 -0.15 -0.05 12 6 0.02 0.02 -0.08 0.13 0.16 0.06 0.01 0.03 -0.04 13 1 -0.19 -0.06 -0.06 0.21 0.13 -0.11 -0.12 -0.01 0.00 14 1 0.03 0.21 -0.09 0.07 -0.08 -0.04 0.02 0.15 -0.05 15 6 -0.03 0.23 0.04 -0.21 -0.10 0.03 0.03 0.08 0.05 16 6 0.03 -0.23 0.04 -0.21 -0.10 -0.03 -0.03 -0.08 0.05 17 1 -0.13 0.48 -0.04 -0.07 -0.06 -0.21 0.01 0.17 -0.01 18 1 0.13 -0.48 -0.04 -0.07 -0.06 0.21 -0.01 -0.17 -0.01 19 6 -0.05 0.01 -0.03 0.05 -0.05 0.08 0.08 0.15 0.11 20 6 0.05 -0.01 -0.03 0.05 -0.05 -0.08 -0.08 -0.15 0.11 21 8 -0.05 -0.04 0.00 -0.02 -0.01 -0.09 0.10 0.15 -0.06 22 8 0.05 0.04 0.00 -0.02 -0.01 0.09 -0.10 -0.15 -0.06 23 8 0.00 0.00 -0.04 -0.01 0.05 0.00 0.00 0.00 0.13 16 17 18 A' A" A' Frequencies -- 625.2155 717.7843 730.7904 Red. masses -- 9.3289 8.0413 4.1166 Frc consts -- 2.1485 2.4410 1.2953 IR Inten -- 3.6276 22.4947 17.3952 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 0.05 -0.14 -0.14 0.35 0.06 -0.04 -0.01 2 6 0.01 -0.02 0.14 -0.02 0.02 0.00 0.00 0.00 0.00 3 6 0.01 -0.02 -0.14 0.02 -0.02 0.00 0.00 0.00 0.00 4 6 0.07 -0.01 -0.05 0.14 0.14 0.35 0.06 -0.04 0.01 5 1 -0.04 -0.26 -0.22 -0.28 0.01 0.29 0.30 -0.44 0.04 6 1 -0.04 -0.26 0.22 0.28 -0.01 0.29 0.30 -0.44 -0.04 7 1 0.09 -0.11 -0.16 -0.11 0.12 0.03 -0.09 0.15 0.03 8 1 0.09 -0.11 0.16 0.11 -0.12 0.03 -0.09 0.15 -0.03 9 6 0.04 0.05 -0.02 0.01 -0.01 0.00 0.00 0.00 -0.01 10 1 0.02 0.02 0.04 -0.02 -0.02 0.00 -0.03 -0.01 -0.02 11 1 0.02 0.00 0.03 0.03 0.04 -0.02 -0.01 0.01 0.01 12 6 0.04 0.05 0.02 -0.01 0.01 0.00 0.00 0.00 0.01 13 1 0.02 0.02 -0.04 0.02 0.02 0.00 -0.03 -0.01 0.02 14 1 0.02 0.00 -0.03 -0.03 -0.04 -0.02 -0.01 0.01 -0.01 15 6 -0.08 -0.02 0.00 -0.02 0.02 -0.03 0.00 -0.03 0.00 16 6 -0.08 -0.02 0.00 0.02 -0.02 -0.03 0.00 -0.03 0.00 17 1 0.00 -0.06 -0.09 -0.03 0.03 -0.03 -0.11 0.19 -0.04 18 1 0.00 -0.06 0.09 0.03 -0.03 -0.03 -0.11 0.19 0.04 19 6 -0.08 0.04 -0.33 0.27 0.12 -0.04 -0.24 0.21 0.06 20 6 -0.08 0.04 0.33 -0.27 -0.12 -0.04 -0.24 0.21 -0.06 21 8 0.07 0.10 0.35 0.00 -0.10 -0.18 0.05 -0.07 -0.02 22 8 0.07 0.10 -0.35 0.00 0.10 -0.18 0.05 -0.07 0.02 23 8 -0.09 -0.22 0.00 0.00 0.00 -0.10 0.15 -0.06 0.00 19 20 21 A' A" A' Frequencies -- 746.9432 759.7870 814.3476 Red. masses -- 1.2777 8.4103 1.2309 Frc consts -- 0.4200 2.8605 0.4810 IR Inten -- 15.5925 1.8932 30.7112 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 -0.21 0.13 0.05 0.01 -0.02 0.02 2 6 0.00 -0.01 0.03 -0.02 0.02 0.00 0.01 0.01 0.05 3 6 0.00 -0.01 -0.03 0.02 -0.02 0.00 0.01 0.01 -0.05 4 6 0.00 -0.01 -0.02 0.21 -0.13 0.05 0.01 -0.02 -0.02 5 1 -0.11 0.14 -0.01 -0.23 0.28 0.11 -0.28 0.34 -0.10 6 1 -0.11 0.14 0.01 0.23 -0.28 0.11 -0.28 0.34 0.10 7 1 0.25 -0.40 -0.11 -0.01 0.00 0.00 -0.02 0.10 -0.04 8 1 0.25 -0.40 0.11 0.01 0.00 0.00 -0.02 0.10 0.04 9 6 0.00 -0.01 0.02 0.00 -0.04 0.00 0.04 -0.05 -0.03 10 1 0.02 0.01 0.01 -0.10 -0.08 0.01 -0.29 -0.11 -0.21 11 1 0.00 -0.03 0.01 0.00 0.06 0.01 -0.02 0.27 0.20 12 6 0.00 -0.01 -0.02 0.00 0.04 0.00 0.04 -0.05 0.03 13 1 0.02 0.01 -0.01 0.10 0.08 0.01 -0.29 -0.11 0.21 14 1 0.00 -0.03 -0.01 0.00 -0.06 0.01 -0.02 0.27 -0.20 15 6 -0.02 0.06 -0.01 -0.02 -0.01 -0.02 0.01 -0.02 0.00 16 6 -0.02 0.06 0.01 0.02 0.01 -0.02 0.01 -0.02 0.00 17 1 0.23 -0.41 0.06 0.01 -0.07 0.00 -0.03 0.13 -0.08 18 1 0.23 -0.41 -0.06 -0.01 0.07 0.00 -0.03 0.13 0.08 19 6 -0.04 0.04 0.02 -0.32 0.38 0.05 -0.02 0.02 0.01 20 6 -0.04 0.04 -0.02 0.32 -0.38 0.05 -0.02 0.02 -0.01 21 8 0.01 -0.02 -0.01 -0.09 0.08 -0.06 0.00 -0.01 0.00 22 8 0.01 -0.02 0.01 0.09 -0.08 -0.06 0.00 -0.01 0.00 23 8 0.04 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 22 23 24 A' A" A' Frequencies -- 838.6524 847.2340 863.6976 Red. masses -- 2.7135 1.5548 1.3076 Frc consts -- 1.1244 0.6575 0.5747 IR Inten -- 0.6748 0.5555 20.7102 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.02 -0.01 -0.03 0.03 -0.02 0.01 2 6 -0.05 -0.05 -0.11 -0.02 0.02 0.07 0.01 -0.05 -0.02 3 6 -0.05 -0.05 0.11 0.02 -0.02 0.07 0.01 -0.05 0.02 4 6 0.00 0.01 0.00 -0.02 0.01 -0.03 0.03 -0.02 -0.01 5 1 0.08 -0.08 0.04 0.00 0.00 -0.04 -0.27 0.34 -0.13 6 1 0.08 -0.08 -0.04 0.00 0.00 -0.04 -0.27 0.34 0.13 7 1 -0.12 -0.26 0.09 -0.33 0.46 0.16 0.03 -0.14 0.01 8 1 -0.12 -0.26 -0.09 0.33 -0.46 0.16 0.03 -0.14 -0.01 9 6 0.14 0.08 0.16 0.00 -0.07 -0.02 -0.01 0.07 0.03 10 1 -0.14 0.06 -0.09 -0.16 -0.14 -0.02 0.20 0.07 0.25 11 1 0.07 0.32 0.40 0.01 0.11 -0.01 0.06 -0.14 -0.17 12 6 0.14 0.08 -0.16 0.00 0.07 -0.02 -0.01 0.07 -0.03 13 1 -0.14 0.06 0.09 0.16 0.14 -0.02 0.20 0.07 -0.25 14 1 0.07 0.32 -0.40 -0.01 -0.11 -0.01 0.06 -0.14 0.17 15 6 -0.07 -0.04 -0.01 -0.09 0.05 -0.04 0.01 -0.04 -0.01 16 6 -0.07 -0.04 0.01 0.09 -0.05 -0.04 0.01 -0.04 0.01 17 1 -0.10 -0.05 0.04 0.06 -0.26 0.02 -0.17 0.27 -0.03 18 1 -0.10 -0.05 -0.04 -0.06 0.26 0.02 -0.17 0.27 0.03 19 6 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.03 0.02 0.01 20 6 0.01 -0.01 0.00 0.00 0.01 0.00 -0.03 0.02 -0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 25 26 27 A' A" A" Frequencies -- 893.8565 902.4965 915.5092 Red. masses -- 8.3371 3.5824 2.5829 Frc consts -- 3.9246 1.7192 1.2755 IR Inten -- 4.5948 135.8804 13.0953 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.31 -0.04 -0.03 0.01 -0.02 -0.01 -0.06 -0.01 2 6 0.00 0.00 0.00 -0.01 -0.04 -0.06 0.01 0.08 0.10 3 6 0.00 0.00 0.00 0.01 0.04 -0.06 -0.01 -0.08 0.10 4 6 0.28 0.31 0.04 0.03 -0.01 -0.02 0.01 0.06 -0.01 5 1 0.22 0.29 -0.15 0.25 -0.49 0.02 -0.29 0.18 -0.19 6 1 0.22 0.29 0.15 -0.25 0.49 0.02 0.29 -0.18 -0.19 7 1 -0.05 0.06 0.01 0.09 0.01 -0.07 -0.11 -0.09 0.11 8 1 -0.05 0.06 -0.01 -0.09 -0.01 -0.07 0.11 0.09 0.11 9 6 0.00 -0.03 -0.01 -0.02 -0.07 0.01 0.07 0.11 -0.03 10 1 0.01 0.00 -0.08 -0.13 -0.14 0.10 0.14 0.18 -0.16 11 1 -0.01 -0.01 0.02 -0.06 -0.01 0.12 0.14 0.13 -0.21 12 6 0.00 -0.03 0.01 0.02 0.07 0.01 -0.07 -0.11 -0.03 13 1 0.01 0.00 0.08 0.13 0.14 0.10 -0.14 -0.18 -0.16 14 1 -0.01 -0.01 -0.02 0.06 0.01 0.12 -0.14 -0.13 -0.21 15 6 -0.01 0.03 0.01 -0.04 -0.02 0.01 0.05 0.03 -0.03 16 6 -0.01 0.03 -0.01 0.04 0.02 0.01 -0.05 -0.03 -0.03 17 1 0.08 -0.17 0.04 -0.12 -0.01 0.12 0.21 -0.02 -0.21 18 1 0.08 -0.17 -0.04 0.12 0.01 0.12 -0.21 0.02 -0.21 19 6 -0.04 -0.01 0.08 0.04 0.04 0.12 -0.02 -0.01 0.05 20 6 -0.04 -0.01 -0.08 -0.04 -0.04 0.12 0.02 0.01 0.05 21 8 -0.03 -0.07 -0.08 0.00 0.01 0.09 -0.01 0.01 0.06 22 8 -0.03 -0.07 0.08 0.00 -0.01 0.09 0.01 -0.01 0.06 23 8 -0.29 -0.33 0.00 0.00 0.00 -0.33 0.00 0.00 -0.17 28 29 30 A" A" A' Frequencies -- 939.0863 983.4959 988.9979 Red. masses -- 1.4656 1.7898 1.2804 Frc consts -- 0.7615 1.0200 0.7379 IR Inten -- 0.2977 5.7643 4.2246 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.01 -0.02 0.02 0.00 -0.01 0.02 0.02 2 6 -0.01 -0.03 -0.08 0.00 0.00 -0.09 -0.01 0.07 -0.02 3 6 0.01 0.03 -0.08 0.00 0.00 -0.09 -0.01 0.07 0.02 4 6 -0.01 0.07 0.01 0.02 -0.02 0.00 -0.01 0.02 -0.02 5 1 -0.38 0.39 -0.19 0.09 -0.10 0.06 0.14 -0.03 0.18 6 1 0.38 -0.39 -0.19 -0.09 0.10 0.06 0.14 -0.03 -0.18 7 1 -0.01 0.24 -0.05 0.03 0.05 -0.08 0.41 -0.35 -0.07 8 1 0.01 -0.24 -0.05 -0.03 -0.05 -0.08 0.41 -0.35 0.07 9 6 -0.05 -0.02 0.03 0.02 0.07 0.04 0.00 -0.02 -0.04 10 1 0.04 -0.01 0.11 0.08 0.09 0.07 0.01 0.04 -0.17 11 1 -0.10 -0.20 0.12 0.01 -0.04 0.04 -0.02 0.01 0.01 12 6 0.05 0.02 0.03 -0.02 -0.07 0.04 0.00 -0.02 0.04 13 1 -0.04 0.01 0.11 -0.08 -0.09 0.07 0.01 0.04 0.17 14 1 0.10 0.20 0.12 -0.01 0.04 0.04 -0.02 0.01 -0.01 15 6 0.00 0.01 0.03 0.02 0.13 0.04 0.00 -0.05 -0.03 16 6 0.00 -0.01 0.03 -0.02 -0.13 0.04 0.00 -0.05 0.03 17 1 -0.06 0.04 0.09 0.37 -0.51 0.12 -0.16 0.27 -0.11 18 1 0.06 -0.04 0.09 -0.37 0.51 0.12 -0.16 0.27 0.11 19 6 -0.03 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 6 0.03 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 21 8 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 -0.04 0.00 0.00 0.00 -0.02 -0.01 0.00 31 32 33 A" A' A" Frequencies -- 1024.4541 1029.0892 1053.0870 Red. masses -- 1.6595 2.6732 1.8127 Frc consts -- 1.0261 1.6680 1.1844 IR Inten -- 1.7060 2.4747 7.7473 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.01 -0.01 0.01 0.02 0.04 -0.01 0.00 2 6 0.02 -0.04 0.07 -0.04 0.05 0.13 0.05 -0.08 -0.02 3 6 -0.02 0.04 0.07 -0.04 0.05 -0.13 -0.05 0.08 -0.02 4 6 -0.01 0.03 0.01 -0.01 0.01 -0.02 -0.04 0.01 0.00 5 1 -0.11 0.10 -0.05 0.11 -0.01 0.15 -0.10 0.26 -0.02 6 1 0.11 -0.10 -0.05 0.11 -0.01 -0.15 0.10 -0.26 -0.02 7 1 0.26 -0.44 -0.02 -0.24 -0.25 -0.17 0.16 -0.21 -0.07 8 1 -0.26 0.44 -0.02 -0.24 -0.25 0.17 -0.16 0.21 -0.07 9 6 -0.08 -0.04 -0.03 -0.05 -0.04 0.15 0.13 -0.07 0.01 10 1 0.07 0.02 -0.03 -0.03 -0.04 0.17 -0.32 -0.22 -0.07 11 1 -0.10 -0.16 -0.02 -0.13 -0.21 0.31 0.11 0.35 0.13 12 6 0.08 0.04 -0.03 -0.05 -0.04 -0.15 -0.13 0.07 0.01 13 1 -0.07 -0.02 -0.03 -0.03 -0.04 -0.17 0.32 0.22 -0.07 14 1 0.10 0.16 -0.02 -0.13 -0.21 -0.31 -0.11 -0.35 0.13 15 6 -0.10 0.00 -0.05 0.13 0.01 0.10 0.03 0.05 0.00 16 6 0.10 0.00 -0.05 0.13 0.01 -0.10 -0.03 -0.05 0.00 17 1 0.07 -0.37 0.05 0.04 0.23 0.06 0.07 -0.02 0.01 18 1 -0.07 0.37 0.05 0.04 0.23 -0.06 -0.07 0.02 0.01 19 6 0.00 -0.01 0.00 0.01 0.00 0.00 0.02 0.01 0.01 20 6 0.00 0.01 0.00 0.01 0.00 0.00 -0.02 -0.01 0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 34 35 36 A' A" A' Frequencies -- 1063.0691 1084.0437 1114.5904 Red. masses -- 1.2493 2.4697 1.7504 Frc consts -- 0.8318 1.7100 1.2812 IR Inten -- 6.4585 35.3707 0.7813 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.07 0.11 0.09 -0.07 0.00 0.00 0.00 2 6 0.01 -0.04 0.00 -0.02 0.03 0.00 0.07 0.04 -0.01 3 6 0.01 -0.04 0.00 0.02 -0.03 0.00 0.07 0.04 0.01 4 6 -0.02 -0.03 -0.07 -0.11 -0.09 -0.07 0.00 0.00 0.00 5 1 0.21 0.31 0.56 0.18 0.54 0.28 -0.01 0.00 -0.02 6 1 0.21 0.31 -0.56 -0.18 -0.54 0.28 -0.01 0.00 0.02 7 1 -0.08 0.12 0.03 -0.04 0.05 0.02 0.24 0.26 0.03 8 1 -0.08 0.12 -0.03 0.04 -0.05 0.02 0.24 0.26 -0.03 9 6 0.01 0.01 -0.01 -0.03 0.04 0.00 -0.03 -0.04 0.11 10 1 -0.01 -0.03 0.08 0.08 0.07 0.02 -0.06 -0.10 0.27 11 1 0.03 0.03 -0.07 -0.03 -0.10 -0.04 -0.05 -0.11 0.16 12 6 0.01 0.01 0.01 0.03 -0.04 0.00 -0.03 -0.04 -0.11 13 1 -0.01 -0.03 -0.08 -0.08 -0.07 0.02 -0.06 -0.10 -0.27 14 1 0.03 0.03 0.07 0.03 0.10 -0.04 -0.05 -0.11 -0.16 15 6 -0.01 0.01 -0.02 -0.01 -0.01 0.00 -0.05 -0.01 -0.10 16 6 -0.01 0.01 0.02 0.01 0.01 0.00 -0.05 -0.01 0.10 17 1 0.03 -0.05 -0.02 -0.01 -0.01 -0.01 0.14 0.03 -0.44 18 1 0.03 -0.05 0.02 0.01 0.01 -0.01 0.14 0.03 0.44 19 6 0.01 0.03 0.01 0.13 0.11 0.09 0.00 0.00 0.00 20 6 0.01 0.03 -0.01 -0.13 -0.11 0.09 0.00 0.00 0.00 21 8 0.00 0.00 0.02 0.02 0.01 -0.02 0.00 0.00 0.00 22 8 0.00 0.00 -0.02 -0.02 -0.01 -0.02 0.00 0.00 0.00 23 8 -0.02 -0.03 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 37 38 39 A" A' A' Frequencies -- 1187.0641 1192.4068 1236.3713 Red. masses -- 1.1897 1.0423 1.1243 Frc consts -- 0.9877 0.8732 1.0125 IR Inten -- 1.0497 2.0924 19.0287 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 2 6 0.06 0.03 -0.04 0.02 0.00 0.00 -0.03 0.04 0.01 3 6 -0.06 -0.03 -0.04 0.02 0.00 0.00 -0.03 0.04 -0.01 4 6 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 5 1 -0.03 0.03 -0.01 -0.01 0.06 0.02 0.00 -0.08 -0.04 6 1 0.03 -0.03 -0.01 -0.01 0.06 -0.02 0.00 -0.08 0.04 7 1 -0.47 -0.28 -0.05 0.32 0.25 0.02 0.12 -0.02 -0.03 8 1 0.47 0.28 -0.05 0.32 0.25 -0.02 0.12 -0.02 0.03 9 6 0.01 0.00 -0.01 -0.01 0.01 0.01 0.04 -0.02 0.00 10 1 0.01 0.04 -0.11 0.03 0.03 0.00 -0.24 -0.29 0.43 11 1 0.03 0.03 -0.05 -0.12 -0.15 0.27 0.14 0.18 -0.23 12 6 -0.01 0.00 -0.01 -0.01 0.01 -0.01 0.04 -0.02 0.00 13 1 -0.01 -0.04 -0.11 0.03 0.03 0.00 -0.24 -0.29 -0.43 14 1 -0.03 -0.03 -0.05 -0.12 -0.15 -0.27 0.14 0.18 0.23 15 6 -0.03 -0.01 0.04 -0.01 -0.01 0.02 0.00 -0.01 0.02 16 6 0.03 0.01 0.04 -0.01 -0.01 -0.02 0.00 -0.01 -0.02 17 1 -0.21 -0.07 0.36 -0.23 -0.08 0.41 -0.10 -0.02 0.18 18 1 0.21 0.07 0.36 -0.23 -0.08 -0.41 -0.10 -0.02 -0.18 19 6 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.01 0.01 20 6 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.01 -0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 40 41 42 A' A" A' Frequencies -- 1266.9160 1291.2354 1318.7920 Red. masses -- 7.5845 1.0895 1.9935 Frc consts -- 7.1725 1.0703 2.0427 IR Inten -- 254.4305 1.4098 3.5704 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.14 -0.07 0.01 0.00 0.00 0.01 -0.02 -0.04 2 6 0.03 0.01 -0.01 0.02 -0.02 0.00 0.08 0.07 0.02 3 6 0.03 0.01 0.01 -0.02 0.02 0.00 0.08 0.07 -0.02 4 6 -0.10 -0.14 0.07 -0.01 0.00 0.00 0.01 -0.02 0.04 5 1 -0.22 -0.20 -0.24 -0.03 0.00 -0.04 0.02 0.13 0.06 6 1 -0.22 -0.20 0.24 0.03 0.00 -0.04 0.02 0.13 -0.06 7 1 -0.08 -0.03 0.01 -0.02 -0.03 -0.01 -0.03 0.04 -0.01 8 1 -0.08 -0.03 -0.01 0.02 0.03 -0.01 -0.03 0.04 0.01 9 6 -0.02 0.00 0.01 -0.04 0.04 -0.01 -0.04 -0.06 0.13 10 1 0.09 0.11 -0.18 -0.13 -0.18 0.49 0.13 0.16 -0.29 11 1 -0.03 -0.03 0.02 0.13 0.11 -0.42 0.19 0.24 -0.42 12 6 -0.02 0.00 -0.01 0.04 -0.04 -0.01 -0.04 -0.06 -0.13 13 1 0.09 0.11 0.18 0.13 0.18 0.49 0.13 0.16 0.29 14 1 -0.03 -0.03 -0.02 -0.13 -0.11 -0.42 0.19 0.24 0.42 15 6 -0.01 0.00 0.01 0.01 0.00 0.00 -0.06 -0.03 0.06 16 6 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.06 -0.03 -0.06 17 1 0.04 0.02 -0.09 -0.02 0.01 0.03 -0.12 -0.05 0.15 18 1 0.04 0.02 0.09 0.02 -0.01 0.03 -0.12 -0.05 -0.15 19 6 0.28 0.31 0.18 0.00 0.00 0.00 -0.02 -0.01 -0.01 20 6 0.28 0.31 -0.18 0.00 0.00 0.00 -0.02 -0.01 0.01 21 8 -0.03 -0.03 0.08 0.00 0.00 0.00 0.01 0.01 0.01 22 8 -0.03 -0.03 -0.08 0.00 0.00 0.00 0.01 0.01 -0.01 23 8 -0.17 -0.19 0.00 0.00 0.00 0.00 0.01 0.00 0.00 43 44 45 A" A" A" Frequencies -- 1340.4378 1371.6033 1407.2588 Red. masses -- 1.8405 1.3197 1.5851 Frc consts -- 1.9484 1.4628 1.8495 IR Inten -- 0.5782 0.4872 2.6843 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.12 -0.07 0.01 0.01 0.00 -0.01 -0.01 0.00 2 6 0.00 -0.01 0.00 0.03 0.02 -0.01 0.08 0.07 0.04 3 6 0.00 0.01 0.00 -0.03 -0.02 -0.01 -0.08 -0.07 0.04 4 6 0.12 0.12 -0.07 -0.01 -0.01 0.00 0.01 0.01 0.00 5 1 0.23 0.26 0.58 -0.01 0.00 -0.02 0.01 0.02 0.03 6 1 -0.23 -0.26 0.58 0.01 0.00 -0.02 -0.01 -0.02 0.03 7 1 0.00 -0.01 0.00 0.27 0.18 -0.01 0.32 0.18 0.05 8 1 0.00 0.01 0.00 -0.27 -0.18 -0.01 -0.32 -0.18 0.05 9 6 -0.01 -0.01 0.01 -0.04 -0.05 0.08 0.06 0.07 -0.05 10 1 -0.01 -0.02 0.02 0.11 0.15 -0.29 -0.09 -0.08 0.19 11 1 0.03 0.03 -0.08 0.15 0.19 -0.35 -0.06 -0.12 0.24 12 6 0.01 0.01 0.01 0.04 0.05 0.08 -0.06 -0.07 -0.05 13 1 0.01 0.02 0.02 -0.11 -0.15 -0.29 0.09 0.08 0.19 14 1 -0.03 -0.03 -0.08 -0.15 -0.19 -0.35 0.06 0.12 0.24 15 6 0.00 0.00 0.00 0.02 0.01 -0.03 0.01 0.00 -0.06 16 6 0.00 0.00 0.00 -0.02 -0.01 -0.03 -0.01 0.00 -0.06 17 1 0.01 0.01 -0.01 -0.13 -0.04 0.24 -0.25 -0.06 0.39 18 1 -0.01 -0.01 -0.01 0.13 0.04 0.24 0.25 0.06 0.39 19 6 -0.02 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.02 0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.01 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A' A' A" Frequencies -- 1436.7729 1482.4497 1516.1262 Red. masses -- 3.0456 1.9542 1.1118 Frc consts -- 3.7042 2.5304 1.5058 IR Inten -- 26.2866 3.3130 3.4193 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.26 0.00 0.01 0.08 0.00 0.00 0.00 2 6 -0.05 -0.06 0.06 0.13 0.08 -0.01 -0.02 0.00 0.01 3 6 -0.05 -0.06 -0.06 0.13 0.08 0.01 0.02 0.00 0.01 4 6 0.00 0.05 -0.26 0.00 0.01 -0.08 0.00 0.00 0.00 5 1 -0.18 -0.35 -0.15 -0.07 -0.06 -0.03 0.00 0.01 0.00 6 1 -0.18 -0.35 0.15 -0.07 -0.06 0.03 0.00 -0.01 0.00 7 1 0.14 0.22 -0.03 -0.46 -0.27 0.00 -0.03 -0.02 0.01 8 1 0.14 0.22 0.03 -0.46 -0.27 0.00 0.03 0.02 0.01 9 6 0.00 0.00 0.07 -0.02 -0.01 -0.04 -0.03 -0.03 -0.04 10 1 0.06 0.14 -0.24 -0.05 -0.08 0.10 0.42 0.07 0.23 11 1 0.12 0.09 -0.22 -0.10 -0.12 0.14 -0.07 0.44 0.22 12 6 0.00 0.00 -0.07 -0.02 -0.01 0.04 0.03 0.03 -0.04 13 1 0.06 0.14 0.24 -0.05 -0.08 -0.10 -0.42 -0.07 0.23 14 1 0.12 0.09 0.22 -0.10 -0.12 -0.14 0.07 -0.44 0.22 15 6 0.04 0.01 -0.07 -0.05 -0.02 -0.09 0.03 0.01 -0.01 16 6 0.04 0.01 0.07 -0.05 -0.02 0.09 -0.03 -0.01 -0.01 17 1 -0.06 0.01 0.09 -0.23 -0.08 0.21 -0.02 -0.01 0.07 18 1 -0.06 0.01 -0.09 -0.23 -0.08 -0.21 0.02 0.01 0.07 19 6 0.03 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 20 6 0.03 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 21 8 -0.02 -0.02 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 22 8 -0.02 -0.02 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A' A' A" Frequencies -- 1535.5279 1558.3614 1589.4924 Red. masses -- 1.3470 2.6269 3.3588 Frc consts -- 1.8713 3.7587 4.9998 IR Inten -- 7.8772 3.2454 9.4525 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.01 0.00 0.11 0.00 0.01 0.00 2 6 0.02 0.00 -0.02 0.05 0.03 -0.08 -0.19 -0.09 0.08 3 6 0.02 0.00 0.02 0.05 0.03 0.08 0.19 0.09 0.08 4 6 0.00 0.00 -0.05 0.01 0.00 -0.11 0.00 -0.01 0.00 5 1 -0.05 -0.05 -0.02 -0.10 -0.03 -0.03 0.02 -0.03 0.00 6 1 -0.05 -0.05 0.02 -0.10 -0.03 0.03 -0.02 0.03 0.00 7 1 0.03 -0.01 0.02 0.08 0.01 0.08 -0.23 -0.17 0.09 8 1 0.03 -0.01 -0.02 0.08 0.01 -0.08 0.23 0.17 0.09 9 6 -0.03 -0.04 -0.04 0.02 0.03 -0.01 -0.02 -0.01 0.00 10 1 0.41 0.05 0.25 -0.35 -0.10 -0.10 -0.15 -0.04 -0.08 11 1 -0.08 0.42 0.23 0.00 -0.42 -0.07 -0.04 -0.25 -0.02 12 6 -0.03 -0.04 0.04 0.02 0.03 0.01 0.02 0.01 0.00 13 1 0.41 0.05 -0.25 -0.35 -0.10 0.10 0.15 0.04 -0.08 14 1 -0.08 0.42 -0.23 0.00 -0.42 0.07 0.04 0.25 -0.02 15 6 -0.03 0.00 0.08 -0.07 -0.02 0.21 0.20 0.08 -0.11 16 6 -0.03 0.00 -0.08 -0.07 -0.02 -0.21 -0.20 -0.08 -0.11 17 1 0.07 0.02 -0.08 0.19 0.03 -0.21 -0.11 0.00 0.44 18 1 0.07 0.02 0.08 0.19 0.03 0.21 0.11 0.00 0.44 19 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A" A' A" Frequencies -- 1853.8598 1913.3591 3034.4629 Red. masses -- 12.7585 12.5315 1.0701 Frc consts -- 25.8346 27.0301 5.8055 IR Inten -- 570.0395 271.4779 16.8393 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.05 0.02 0.04 0.05 0.00 0.00 0.00 2 6 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.03 0.03 -0.05 0.02 0.04 -0.05 0.00 0.00 0.00 5 1 0.04 0.05 0.11 -0.03 -0.06 -0.12 0.00 0.00 0.00 6 1 -0.04 -0.05 0.11 -0.03 -0.06 0.12 0.00 0.00 0.00 7 1 0.01 -0.04 -0.01 0.00 -0.04 0.00 0.00 0.00 0.01 8 1 -0.01 0.04 -0.01 0.00 -0.04 0.00 0.00 0.00 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.05 0.02 10 1 0.00 -0.01 0.01 0.00 -0.01 0.02 0.25 -0.59 -0.21 11 1 0.00 0.01 0.00 0.00 0.00 0.01 -0.18 0.03 -0.06 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.05 0.02 13 1 0.00 0.01 0.01 0.00 -0.01 -0.02 -0.25 0.59 -0.21 14 1 0.00 -0.01 0.00 0.00 0.00 -0.01 0.18 -0.03 -0.06 15 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 1 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 19 6 -0.15 -0.26 0.50 -0.13 -0.23 0.53 0.00 0.00 0.00 20 6 0.15 0.26 0.50 -0.13 -0.23 -0.53 0.00 0.00 0.00 21 8 -0.08 -0.14 -0.34 0.07 0.13 0.32 0.00 0.00 0.00 22 8 0.08 0.14 -0.34 0.07 0.13 -0.32 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.02 0.03 0.00 0.00 0.00 0.00 55 56 57 A' A" A' Frequencies -- 3050.6218 3076.3250 3095.5496 Red. masses -- 1.0665 1.0947 1.0976 Frc consts -- 5.8477 6.1041 6.1970 IR Inten -- 35.8562 9.0432 30.9222 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 1 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.02 8 1 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.02 9 6 0.00 -0.04 -0.03 -0.06 0.02 -0.01 -0.06 0.02 -0.01 10 1 -0.25 0.57 0.20 0.05 -0.16 -0.06 0.08 -0.23 -0.09 11 1 0.25 -0.03 0.09 0.63 -0.05 0.24 0.61 -0.05 0.23 12 6 0.00 -0.04 0.03 0.06 -0.02 -0.01 -0.06 0.02 0.01 13 1 -0.25 0.57 -0.20 -0.05 0.16 -0.06 0.08 -0.23 0.09 14 1 0.25 -0.03 -0.09 -0.63 0.05 0.24 0.61 -0.05 -0.23 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A" A' A" Frequencies -- 3185.4303 3189.8732 3200.6330 Red. masses -- 1.0860 1.0886 1.0923 Frc consts -- 6.4926 6.5264 6.5929 IR Inten -- 1.6052 1.0676 10.2803 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 -0.01 -0.05 0.00 0.01 0.06 0.00 -0.01 -0.04 3 6 0.00 0.01 -0.05 0.00 0.01 -0.06 0.00 0.01 -0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.01 -0.01 -0.01 0.00 0.01 0.01 0.01 -0.01 6 1 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 7 1 0.03 -0.08 0.53 0.04 -0.10 0.64 0.03 -0.07 0.45 8 1 -0.03 0.08 0.53 0.04 -0.10 -0.64 -0.03 0.07 0.45 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 11 1 0.02 0.00 0.01 0.02 0.00 0.01 0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 14 1 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.01 0.00 0.00 15 6 0.03 0.02 0.02 -0.02 -0.01 -0.01 -0.04 -0.02 -0.02 16 6 -0.03 -0.02 0.02 -0.02 -0.01 0.01 0.04 0.02 -0.02 17 1 -0.34 -0.21 -0.23 0.20 0.13 0.14 0.40 0.25 0.26 18 1 0.34 0.21 -0.23 0.20 0.13 -0.14 -0.40 -0.25 0.26 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A' A" A' Frequencies -- 3212.0492 3250.6656 3265.0387 Red. masses -- 1.0972 1.0894 1.0989 Frc consts -- 6.6697 6.7824 6.9024 IR Inten -- 5.6832 0.8547 0.6255 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.02 0.04 -0.04 -0.02 0.04 2 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.04 0.02 0.04 -0.04 -0.02 -0.04 5 1 0.00 0.00 0.00 0.51 0.25 -0.42 0.50 0.25 -0.42 6 1 0.00 0.00 0.00 -0.51 -0.25 -0.42 0.50 0.25 0.42 7 1 0.02 -0.04 0.27 0.00 0.00 -0.02 0.00 0.00 0.01 8 1 0.02 -0.04 -0.27 0.00 0.00 -0.02 0.00 0.00 -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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 15 6 0.04 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.04 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.48 -0.30 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.48 -0.30 0.32 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1474.430772128.759842790.49634 X -0.01722 0.00000 0.99985 Y 0.99985 0.00000 0.01722 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05874 0.04069 0.03104 Rotational constants (GHZ): 1.22403 0.84779 0.64675 1 imaginary frequencies ignored. Zero-point vibrational energy 475891.4 (Joules/Mol) 113.74077 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 85.75 170.26 181.47 236.82 252.49 (Kelvin) 300.25 348.73 525.43 588.55 596.89 773.39 794.55 853.47 864.15 899.54 1032.73 1051.44 1074.68 1093.16 1171.66 1206.63 1218.98 1242.67 1286.06 1298.49 1317.21 1351.13 1415.03 1422.95 1473.96 1480.63 1515.16 1529.52 1559.70 1603.65 1707.92 1715.61 1778.86 1822.81 1857.80 1897.45 1928.59 1973.43 2024.73 2067.19 2132.91 2181.36 2209.28 2242.13 2286.92 2667.29 2752.89 4365.91 4389.16 4426.14 4453.80 4583.12 4589.51 4604.99 4621.42 4676.98 4697.66 Zero-point correction= 0.181257 (Hartree/Particle) Thermal correction to Energy= 0.191611 Thermal correction to Enthalpy= 0.192555 Thermal correction to Gibbs Free Energy= 0.145070 Sum of electronic and zero-point Energies= -612.502139 Sum of electronic and thermal Energies= -612.491785 Sum of electronic and thermal Enthalpies= -612.490841 Sum of electronic and thermal Free Energies= -612.538327 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.238 40.808 99.942 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.550 Vibrational 118.460 34.847 27.955 Vibration 1 0.597 1.974 4.470 Vibration 2 0.608 1.934 3.127 Vibration 3 0.611 1.927 3.004 Vibration 4 0.623 1.886 2.496 Vibration 5 0.627 1.873 2.376 Vibration 6 0.642 1.827 2.055 Vibration 7 0.659 1.775 1.785 Vibration 8 0.738 1.544 1.100 Vibration 9 0.773 1.451 0.930 Vibration 10 0.778 1.438 0.910 Vibration 11 0.893 1.167 0.571 Vibration 12 0.908 1.135 0.540 Vibration 13 0.951 1.046 0.462 Vibration 14 0.959 1.030 0.449 Q Log10(Q) Ln(Q) Total Bot 0.187386D-66 -66.727262 -153.645198 Total V=0 0.441775D+17 16.645201 38.326992 Vib (Bot) 0.189391D-80 -80.722640 -185.870748 Vib (Bot) 1 0.346482D+01 0.539681 1.242660 Vib (Bot) 2 0.172763D+01 0.237450 0.546749 Vib (Bot) 3 0.161790D+01 0.208953 0.481132 Vib (Bot) 4 0.122647D+01 0.088658 0.204143 Vib (Bot) 5 0.114629D+01 0.059296 0.136534 Vib (Bot) 6 0.952263D+00 -0.021243 -0.048914 Vib (Bot) 7 0.808104D+00 -0.092533 -0.213064 Vib (Bot) 8 0.500163D+00 -0.300889 -0.692821 Vib (Bot) 9 0.432812D+00 -0.363701 -0.837453 Vib (Bot) 10 0.424903D+00 -0.371710 -0.855895 Vib (Bot) 11 0.295429D+00 -0.529547 -1.219327 Vib (Bot) 12 0.283560D+00 -0.547355 -1.260331 Vib (Bot) 13 0.253484D+00 -0.596050 -1.372455 Vib (Bot) 14 0.248452D+00 -0.604757 -1.392504 Vib (V=0) 0.446501D+03 2.649823 6.101442 Vib (V=0) 1 0.400071D+01 0.602137 1.386472 Vib (V=0) 2 0.229853D+01 0.361449 0.832268 Vib (V=0) 3 0.219340D+01 0.341118 0.785454 Vib (V=0) 4 0.182448D+01 0.261138 0.601293 Vib (V=0) 5 0.175060D+01 0.243186 0.559956 Vib (V=0) 6 0.157555D+01 0.197432 0.454603 Vib (V=0) 7 0.145028D+01 0.161452 0.371757 Vib (V=0) 8 0.120722D+01 0.081787 0.188322 Vib (V=0) 9 0.116131D+01 0.064947 0.149545 Vib (V=0) 10 0.115616D+01 0.063017 0.145102 Vib (V=0) 11 0.108076D+01 0.033728 0.077661 Vib (V=0) 12 0.107481D+01 0.031332 0.072144 Vib (V=0) 13 0.106058D+01 0.025545 0.058819 Vib (V=0) 14 0.105833D+01 0.024620 0.056689 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105941D+07 6.025063 13.873219 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007696 -0.000012244 -0.000000886 2 6 -0.000002886 -0.000002299 0.000006952 3 6 -0.000002886 0.000002299 0.000006952 4 6 0.000007696 0.000012244 -0.000000886 5 1 0.000016900 -0.000001636 0.000001017 6 1 0.000016900 0.000001636 0.000001017 7 1 -0.000001457 0.000000964 -0.000001709 8 1 -0.000001457 -0.000000964 -0.000001709 9 6 -0.000004530 -0.000004533 -0.000006005 10 1 -0.000000088 -0.000000442 -0.000010267 11 1 -0.000003890 -0.000002505 -0.000011902 12 6 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09,-0.00000044,0.00001027,0.00000389,-0.00000250,0.00001190,0.00000693 ,0.00000565,0.00000093,0.00000693,-0.00000565,0.00000093,0.00000847,-0 .00000063,-0.00000119,0.00000847,0.00000063,-0.00000119,0.00000198,-0. 00000165,-0.00000712,0.00000198,0.00000165,-0.00000712,-0.00000094,-0. 00000277,-0.00000788,-0.00000094,0.00000277,-0.00000788,-0.00000939,0. ,-0.00001509\\\@ HONESTY IN A LAWYER IS LIKE A HEN'S HIND LEGS. -- MAGNUS OLESON, LAKE WOBEGON PATRIARCH, C.1875 Job cpu time: 0 days 1 hours 40 minutes 14.8 seconds. File lengths (MBytes): RWF= 137 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 20 18:00:05 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=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.3435404863,-0.6969707754,-1.0752392586 C,0,-1.3090508976,-1.3655657685,0.3273860946 C,0,-1.3090509835,1.3655656363,0.3273861027 C,0,0.3435404425,0.6969707554,-1.0752392544 H,0,-0.055510257,-1.34299298,-1.8455707748 H,0,-0.0555103415,1.3429929396,-1.8455707669 H,0,-1.1582337805,2.4402451621,0.2570393318 H,0,-1.158233627,-2.4402452845,0.2570393174 C,0,-2.4205190741,0.7791180847,-0.5188538108 H,0,-3.3684111781,1.1421042364,-0.1000662247 H,0,-2.3764137421,1.1751794455,-1.5388797799 C,0,-2.4205190251,-0.7791182818,-0.5188538154 H,0,-3.3684111062,-1.1421044956,-0.1000662315 H,0,-2.3764136682,-1.1751796338,-1.5388797869 C,0,-0.8986123518,-0.7015392632,1.4789655978 C,0,-0.8986123959,0.70153915,1.4789656019 H,0,-0.3698195309,-1.2412403226,2.2599611124 H,0,-0.369819609,1.241240238,2.2599611198 C,0,1.4944488116,1.1418136406,-0.2588871497 C,0,1.4944488834,-1.141813593,-0.2588871564 O,0,1.9289193933,-2.2423853006,-0.0487931789 O,0,1.9289192523,2.2423853743,-0.0487931656 O,0,2.072242316,0.0000000403,0.3090260711 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2684 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3939 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0817 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.4795 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0875 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.5151 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.3912 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.2684 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.0875 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.5151 calculate D2E/DX2 analytically ! ! R11 R(3,16) 1.3912 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0817 calculate D2E/DX2 analytically ! ! R13 R(4,19) 1.4795 calculate D2E/DX2 analytically ! ! R14 R(5,14) 2.3471 calculate D2E/DX2 analytically ! ! R15 R(6,11) 2.3471 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.098 calculate D2E/DX2 analytically ! ! R17 R(9,11) 1.0951 calculate D2E/DX2 analytically ! ! R18 R(9,12) 1.5582 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.098 calculate D2E/DX2 analytically ! ! R20 R(12,14) 1.0951 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.4031 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.0867 calculate D2E/DX2 analytically ! ! R23 R(16,18) 1.0867 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.2017 calculate D2E/DX2 analytically ! ! R25 R(19,23) 1.4 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.2017 calculate D2E/DX2 analytically ! ! R27 R(20,23) 1.4 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 107.1425 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 89.7453 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 97.87 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 126.6731 calculate D2E/DX2 analytically ! ! A5 A(4,1,20) 107.498 calculate D2E/DX2 analytically ! ! A6 A(5,1,20) 120.0246 calculate D2E/DX2 analytically ! ! A7 A(1,2,8) 98.6409 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 94.3012 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 98.9872 calculate D2E/DX2 analytically ! ! A10 A(8,2,12) 116.6237 calculate D2E/DX2 analytically ! ! A11 A(8,2,15) 118.9668 calculate D2E/DX2 analytically ! ! A12 A(12,2,15) 119.6049 calculate D2E/DX2 analytically ! ! A13 A(4,3,7) 98.6409 calculate D2E/DX2 analytically ! ! A14 A(4,3,9) 94.3012 calculate D2E/DX2 analytically ! ! A15 A(4,3,16) 98.9872 calculate D2E/DX2 analytically ! ! A16 A(7,3,9) 116.6237 calculate D2E/DX2 analytically ! ! A17 A(7,3,16) 118.9668 calculate D2E/DX2 analytically ! ! A18 A(9,3,16) 119.6049 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 107.1425 calculate D2E/DX2 analytically ! ! A20 A(1,4,6) 126.6731 calculate D2E/DX2 analytically ! ! A21 A(1,4,19) 107.498 calculate D2E/DX2 analytically ! ! A22 A(3,4,6) 89.7453 calculate D2E/DX2 analytically ! ! A23 A(3,4,19) 97.87 calculate D2E/DX2 analytically ! ! A24 A(6,4,19) 120.0246 calculate D2E/DX2 analytically ! ! A25 A(1,5,14) 103.2409 calculate D2E/DX2 analytically ! ! A26 A(4,6,11) 103.2409 calculate D2E/DX2 analytically ! ! A27 A(3,9,10) 106.9966 calculate D2E/DX2 analytically ! ! A28 A(3,9,11) 110.5313 calculate D2E/DX2 analytically ! ! A29 A(3,9,12) 112.7729 calculate D2E/DX2 analytically ! ! A30 A(10,9,11) 105.6918 calculate D2E/DX2 analytically ! ! A31 A(10,9,12) 109.3042 calculate D2E/DX2 analytically ! ! A32 A(11,9,12) 111.2024 calculate D2E/DX2 analytically ! ! A33 A(6,11,9) 100.8007 calculate D2E/DX2 analytically ! ! A34 A(2,12,9) 112.7729 calculate D2E/DX2 analytically ! ! A35 A(2,12,13) 106.9966 calculate D2E/DX2 analytically ! ! A36 A(2,12,14) 110.5313 calculate D2E/DX2 analytically ! ! A37 A(9,12,13) 109.3042 calculate D2E/DX2 analytically ! ! A38 A(9,12,14) 111.2024 calculate D2E/DX2 analytically ! ! A39 A(13,12,14) 105.6918 calculate D2E/DX2 analytically ! ! A40 A(5,14,12) 100.8007 calculate D2E/DX2 analytically ! ! A41 A(2,15,16) 118.5088 calculate D2E/DX2 analytically ! ! A42 A(2,15,17) 120.0934 calculate D2E/DX2 analytically ! ! A43 A(16,15,17) 119.779 calculate D2E/DX2 analytically ! ! A44 A(3,16,15) 118.5088 calculate D2E/DX2 analytically ! ! A45 A(3,16,18) 120.0934 calculate D2E/DX2 analytically ! ! A46 A(15,16,18) 119.779 calculate D2E/DX2 analytically ! ! A47 A(4,19,22) 130.7733 calculate D2E/DX2 analytically ! ! A48 A(4,19,23) 107.4365 calculate D2E/DX2 analytically ! ! A49 A(22,19,23) 121.7884 calculate D2E/DX2 analytically ! ! A50 A(1,20,21) 130.7733 calculate D2E/DX2 analytically ! ! A51 A(1,20,23) 107.4365 calculate D2E/DX2 analytically ! ! A52 A(21,20,23) 121.7884 calculate D2E/DX2 analytically ! ! A53 A(19,23,20) 109.2852 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) -177.6567 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 64.5694 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) -56.3254 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) 53.7601 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -64.0138 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,15) 175.0914 calculate D2E/DX2 analytically ! ! D7 D(20,1,2,8) -66.5394 calculate D2E/DX2 analytically ! ! D8 D(20,1,2,12) 175.6867 calculate D2E/DX2 analytically ! ! D9 D(20,1,2,15) 54.7919 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,6) -102.9374 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,19) 104.3288 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) 102.9374 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,19) -152.7338 calculate D2E/DX2 analytically ! ! D16 D(20,1,4,3) -104.3288 calculate D2E/DX2 analytically ! ! D17 D(20,1,4,6) 152.7338 calculate D2E/DX2 analytically ! ! D18 D(20,1,4,19) 0.0 calculate D2E/DX2 analytically ! ! D19 D(2,1,5,14) 36.8311 calculate D2E/DX2 analytically ! ! D20 D(4,1,5,14) -74.5263 calculate D2E/DX2 analytically ! ! D21 D(20,1,5,14) 135.7815 calculate D2E/DX2 analytically ! ! D22 D(2,1,20,21) 74.215 calculate D2E/DX2 analytically ! ! D23 D(2,1,20,23) -105.2887 calculate D2E/DX2 analytically ! ! D24 D(4,1,20,21) -174.9569 calculate D2E/DX2 analytically ! ! D25 D(4,1,20,23) 5.5394 calculate D2E/DX2 analytically ! ! D26 D(5,1,20,21) -20.0691 calculate D2E/DX2 analytically ! ! D27 D(5,1,20,23) 160.4272 calculate D2E/DX2 analytically ! ! D28 D(1,2,12,9) -69.3814 calculate D2E/DX2 analytically ! ! D29 D(1,2,12,13) 170.4048 calculate D2E/DX2 analytically ! ! D30 D(1,2,12,14) 55.7928 calculate D2E/DX2 analytically ! ! D31 D(8,2,12,9) -171.2834 calculate D2E/DX2 analytically ! ! D32 D(8,2,12,13) 68.5029 calculate D2E/DX2 analytically ! ! D33 D(8,2,12,14) -46.1092 calculate D2E/DX2 analytically ! ! D34 D(15,2,12,9) 33.4986 calculate D2E/DX2 analytically ! ! D35 D(15,2,12,13) -86.7151 calculate D2E/DX2 analytically ! ! D36 D(15,2,12,14) 158.6729 calculate D2E/DX2 analytically ! ! D37 D(1,2,15,16) 64.8181 calculate D2E/DX2 analytically ! ! D38 D(1,2,15,17) -100.6508 calculate D2E/DX2 analytically ! ! D39 D(8,2,15,16) 169.9716 calculate D2E/DX2 analytically ! ! D40 D(8,2,15,17) 4.5027 calculate D2E/DX2 analytically ! ! D41 D(12,2,15,16) -35.3883 calculate D2E/DX2 analytically ! ! D42 D(12,2,15,17) 159.1428 calculate D2E/DX2 analytically ! ! D43 D(7,3,4,1) 177.6567 calculate D2E/DX2 analytically ! ! D44 D(7,3,4,6) -53.7601 calculate D2E/DX2 analytically ! ! D45 D(7,3,4,19) 66.5394 calculate D2E/DX2 analytically ! ! D46 D(9,3,4,1) -64.5694 calculate D2E/DX2 analytically ! ! D47 D(9,3,4,6) 64.0138 calculate D2E/DX2 analytically ! ! D48 D(9,3,4,19) -175.6867 calculate D2E/DX2 analytically ! ! D49 D(16,3,4,1) 56.3254 calculate D2E/DX2 analytically ! ! D50 D(16,3,4,6) -175.0914 calculate D2E/DX2 analytically ! ! D51 D(16,3,4,19) -54.7919 calculate D2E/DX2 analytically ! ! D52 D(4,3,9,10) -170.4048 calculate D2E/DX2 analytically ! ! D53 D(4,3,9,11) -55.7928 calculate D2E/DX2 analytically ! ! D54 D(4,3,9,12) 69.3814 calculate D2E/DX2 analytically ! ! D55 D(7,3,9,10) -68.5029 calculate D2E/DX2 analytically ! ! D56 D(7,3,9,11) 46.1092 calculate D2E/DX2 analytically ! ! D57 D(7,3,9,12) 171.2834 calculate D2E/DX2 analytically ! ! D58 D(16,3,9,10) 86.7151 calculate D2E/DX2 analytically ! ! D59 D(16,3,9,11) -158.6729 calculate D2E/DX2 analytically ! ! D60 D(16,3,9,12) -33.4986 calculate D2E/DX2 analytically ! ! D61 D(4,3,16,15) -64.8181 calculate D2E/DX2 analytically ! ! D62 D(4,3,16,18) 100.6508 calculate D2E/DX2 analytically ! ! D63 D(7,3,16,15) -169.9716 calculate D2E/DX2 analytically ! ! D64 D(7,3,16,18) -4.5027 calculate D2E/DX2 analytically ! ! D65 D(9,3,16,15) 35.3883 calculate D2E/DX2 analytically ! ! D66 D(9,3,16,18) -159.1428 calculate D2E/DX2 analytically ! ! D67 D(1,4,6,11) 74.5263 calculate D2E/DX2 analytically ! ! D68 D(3,4,6,11) -36.8311 calculate D2E/DX2 analytically ! ! D69 D(19,4,6,11) -135.7815 calculate D2E/DX2 analytically ! ! D70 D(1,4,19,22) 174.9569 calculate D2E/DX2 analytically ! ! D71 D(1,4,19,23) -5.5394 calculate D2E/DX2 analytically ! ! D72 D(3,4,19,22) -74.215 calculate D2E/DX2 analytically ! ! D73 D(3,4,19,23) 105.2887 calculate D2E/DX2 analytically ! ! D74 D(6,4,19,22) 20.0691 calculate D2E/DX2 analytically ! ! D75 D(6,4,19,23) -160.4272 calculate D2E/DX2 analytically ! ! D76 D(1,5,14,12) -18.3765 calculate D2E/DX2 analytically ! ! D77 D(4,6,11,9) 18.3765 calculate D2E/DX2 analytically ! ! D78 D(3,9,11,6) 35.8264 calculate D2E/DX2 analytically ! ! D79 D(10,9,11,6) 151.2582 calculate D2E/DX2 analytically ! ! D80 D(12,9,11,6) -90.233 calculate D2E/DX2 analytically ! ! D81 D(3,9,12,2) 0.0 calculate D2E/DX2 analytically ! ! D82 D(3,9,12,13) 118.8791 calculate D2E/DX2 analytically ! ! D83 D(3,9,12,14) -124.8087 calculate D2E/DX2 analytically ! ! D84 D(10,9,12,2) -118.8791 calculate D2E/DX2 analytically ! ! D85 D(10,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D86 D(10,9,12,14) 116.3122 calculate D2E/DX2 analytically ! ! D87 D(11,9,12,2) 124.8087 calculate D2E/DX2 analytically ! ! D88 D(11,9,12,13) -116.3122 calculate D2E/DX2 analytically ! ! D89 D(11,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D90 D(2,12,14,5) -35.8264 calculate D2E/DX2 analytically ! ! D91 D(9,12,14,5) 90.233 calculate D2E/DX2 analytically ! ! D92 D(13,12,14,5) -151.2582 calculate D2E/DX2 analytically ! ! D93 D(2,15,16,3) 0.0 calculate D2E/DX2 analytically ! ! D94 D(2,15,16,18) -165.5158 calculate D2E/DX2 analytically ! ! D95 D(17,15,16,3) 165.5158 calculate D2E/DX2 analytically ! ! D96 D(17,15,16,18) 0.0 calculate D2E/DX2 analytically ! ! D97 D(4,19,23,20) 9.1543 calculate D2E/DX2 analytically ! ! D98 D(22,19,23,20) -171.2879 calculate D2E/DX2 analytically ! ! D99 D(1,20,23,19) -9.1543 calculate D2E/DX2 analytically ! ! D100 D(21,20,23,19) 171.2879 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.343540 -0.696971 -1.075239 2 6 0 -1.309051 -1.365566 0.327386 3 6 0 -1.309051 1.365566 0.327386 4 6 0 0.343540 0.696971 -1.075239 5 1 0 -0.055510 -1.342993 -1.845571 6 1 0 -0.055510 1.342993 -1.845571 7 1 0 -1.158234 2.440245 0.257039 8 1 0 -1.158234 -2.440245 0.257039 9 6 0 -2.420519 0.779118 -0.518854 10 1 0 -3.368411 1.142104 -0.100066 11 1 0 -2.376414 1.175179 -1.538880 12 6 0 -2.420519 -0.779118 -0.518854 13 1 0 -3.368411 -1.142104 -0.100066 14 1 0 -2.376414 -1.175180 -1.538880 15 6 0 -0.898612 -0.701539 1.478966 16 6 0 -0.898612 0.701539 1.478966 17 1 0 -0.369820 -1.241240 2.259961 18 1 0 -0.369820 1.241240 2.259961 19 6 0 1.494449 1.141814 -0.258887 20 6 0 1.494449 -1.141814 -0.258887 21 8 0 1.928919 -2.242385 -0.048793 22 8 0 1.928919 2.242385 -0.048793 23 8 0 2.072242 0.000000 0.309026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.268355 0.000000 3 C 2.992068 2.731131 0.000000 4 C 1.393942 2.992068 2.268355 0.000000 5 H 1.081664 2.508708 3.691801 2.216778 0.000000 6 H 2.216778 3.691801 2.508708 1.081664 2.685986 7 H 3.724569 3.809448 1.087488 2.658815 4.466527 8 H 2.658815 1.087488 3.809448 3.724569 2.615517 9 C 3.182519 2.559522 1.515059 2.820698 3.443370 10 H 4.255790 3.272933 2.115092 3.863637 4.494197 11 H 3.334376 3.328303 2.158346 2.800321 3.438291 12 C 2.820698 1.515059 2.559522 3.182519 2.769729 13 H 3.863637 2.115092 3.272933 4.255790 3.749994 14 H 2.800321 2.158346 3.328303 3.334376 2.347086 15 C 2.840234 1.391232 2.401566 3.165871 3.489244 16 C 3.165871 2.401566 1.391232 2.840234 3.992928 17 H 3.453791 2.152315 3.378230 3.922895 4.118803 18 H 3.922895 3.378230 2.152315 3.453791 4.861321 19 C 2.317790 3.806610 2.872872 1.479495 3.330796 20 C 1.479495 2.872872 3.806610 2.317790 2.227198 21 O 2.440353 3.375615 4.862435 3.493828 2.824053 22 O 3.493828 4.862435 3.375615 2.440353 4.474518 23 O 2.321717 3.646677 3.646677 2.321717 3.312589 6 7 8 9 10 6 H 0.000000 7 H 2.615517 0.000000 8 H 4.466527 4.880490 0.000000 9 C 2.769729 2.225919 3.543963 0.000000 10 H 3.749994 2.587968 4.224410 1.098017 0.000000 11 H 2.347086 2.511907 4.216703 1.095109 1.747952 12 C 3.443370 3.543963 2.225919 1.558236 2.182883 13 H 4.494197 4.224410 2.587968 2.182883 2.284209 14 H 3.438291 4.216703 2.511907 2.204921 2.902421 15 C 3.992928 3.381023 2.140936 2.915447 3.462986 16 C 3.489244 2.140936 3.381023 2.512668 2.964346 17 H 4.861321 4.264578 2.463921 4.001128 4.499068 18 H 4.118803 2.463921 4.264578 3.484356 3.817212 19 C 2.227198 2.998138 4.487098 3.940318 4.865453 20 C 3.330796 4.487098 2.998138 4.368585 5.374841 21 O 4.474518 5.617034 3.108568 5.316771 6.286423 22 O 2.824053 3.108568 5.617034 4.612995 5.410634 23 O 3.312589 4.048886 4.048886 4.634362 5.574268 11 12 13 14 15 11 H 0.000000 12 C 2.204921 0.000000 13 H 2.902421 1.098017 0.000000 14 H 2.350359 1.095109 1.747952 0.000000 15 C 3.848813 2.512668 2.964346 3.393468 0.000000 16 C 3.393468 2.915447 3.462986 3.848813 1.403078 17 H 4.929168 3.484356 3.817212 4.296740 1.086671 18 H 4.296740 4.001128 4.499068 4.929168 2.159622 19 C 4.077140 4.368585 5.374841 4.689394 3.484942 20 C 4.689394 3.940318 4.865453 4.077140 2.990103 21 O 5.695261 4.612995 5.410634 4.679228 3.564153 22 O 4.679228 5.316771 6.286423 5.695261 4.358403 23 O 4.958462 4.634362 5.574268 4.958462 3.269081 16 17 18 19 20 16 C 0.000000 17 H 2.159622 0.000000 18 H 1.086671 2.482481 0.000000 19 C 2.990103 3.936882 3.135280 0.000000 20 C 3.484942 3.135280 3.936882 2.283627 0.000000 21 O 4.358403 3.408348 4.769716 3.418436 1.201733 22 O 3.564153 4.769716 3.408348 1.201733 3.418436 23 O 3.269081 3.363107 3.363107 1.400039 1.400039 21 22 23 21 O 0.000000 22 O 4.484771 0.000000 23 O 2.275273 2.275273 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.056071 -0.381753 -0.696971 2 6 0 -0.298046 1.310814 -1.365566 3 6 0 -0.298046 1.310814 1.365566 4 6 0 1.056071 -0.381753 0.696971 5 1 0 1.837649 -0.005207 -1.342993 6 1 0 1.837649 -0.005207 1.342993 7 1 0 -0.232102 1.158020 2.440245 8 1 0 -0.232102 1.158020 -2.440245 9 6 0 0.580066 2.397277 0.779118 10 1 0 0.188939 3.356914 1.142104 11 1 0 1.598384 2.323614 1.175180 12 6 0 0.580066 2.397277 -0.779118 13 1 0 0.188939 3.356914 -1.142104 14 1 0 1.598384 2.323614 -1.175180 15 6 0 -1.461043 0.933939 -0.701539 16 6 0 -1.461043 0.933939 0.701539 17 1 0 -2.257043 0.428014 -1.241240 18 1 0 -2.257043 0.428014 1.241240 19 6 0 0.206690 -1.508507 1.141814 20 6 0 0.206690 -1.508507 -1.141814 21 8 0 -0.015913 -1.936703 -2.242385 22 8 0 -0.015913 -1.936703 2.242385 23 8 0 -0.377738 -2.069590 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240257 0.8477900 0.6467456 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 104 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3774032011 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+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= 5.83D-04 NBF= 111 104 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 111 104 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=404612985. 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) = -612.683396767 A.U. after 1 cycles NFock= 1 Conv=0.16D-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. Keep R1 ints in memory in symmetry-blocked form, NReq=404459576. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 39 vectors produced by pass 0 Test12= 2.02D-14 2.56D-09 XBig12= 1.76D+02 7.65D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 2.02D-14 2.56D-09 XBig12= 4.42D+01 1.09D+00. 39 vectors produced by pass 2 Test12= 2.02D-14 2.56D-09 XBig12= 1.40D+00 1.92D-01. 39 vectors produced by pass 3 Test12= 2.02D-14 2.56D-09 XBig12= 1.83D-02 2.36D-02. 39 vectors produced by pass 4 Test12= 2.02D-14 2.56D-09 XBig12= 1.35D-04 2.06D-03. 39 vectors produced by pass 5 Test12= 2.02D-14 2.56D-09 XBig12= 2.84D-07 6.57D-05. 28 vectors produced by pass 6 Test12= 2.02D-14 2.56D-09 XBig12= 4.62D-10 2.32D-06. 3 vectors produced by pass 7 Test12= 2.02D-14 2.56D-09 XBig12= 5.67D-13 9.77D-08. 1 vectors produced by pass 8 Test12= 2.02D-14 2.56D-09 XBig12= 8.78D-16 3.14D-09. InvSVY: IOpt=1 It= 1 EMax= 4.11D-15 Solved reduced A of dimension 266 with 39 vectors. Isotropic polarizability for W= 0.000000 110.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") Virtual (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A") (A') (A") (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.20129 -19.14545 -19.14545 -10.32362 -10.32360 Alpha occ. eigenvalues -- -10.23150 -10.23148 -10.22561 -10.22505 -10.21707 Alpha occ. eigenvalues -- -10.21690 -10.20981 -10.20929 -1.12094 -1.05653 Alpha occ. eigenvalues -- -1.01835 -0.87275 -0.81557 -0.77179 -0.77020 Alpha occ. eigenvalues -- -0.68415 -0.64121 -0.62294 -0.61480 -0.57390 Alpha occ. eigenvalues -- -0.53480 -0.50385 -0.49400 -0.48970 -0.47057 Alpha occ. eigenvalues -- -0.46070 -0.44484 -0.43823 -0.43492 -0.42618 Alpha occ. eigenvalues -- -0.42026 -0.39956 -0.38854 -0.38175 -0.36456 Alpha occ. eigenvalues -- -0.35777 -0.34491 -0.31580 -0.29679 -0.27218 Alpha occ. eigenvalues -- -0.26656 -0.24229 Alpha virt. eigenvalues -- -0.06774 -0.05260 0.01827 0.05336 0.05759 Alpha virt. eigenvalues -- 0.09716 0.10258 0.10575 0.12022 0.13758 Alpha virt. eigenvalues -- 0.14172 0.15266 0.16666 0.17508 0.17706 Alpha virt. eigenvalues -- 0.19838 0.21244 0.22067 0.22443 0.25426 Alpha virt. eigenvalues -- 0.27491 0.27659 0.30572 0.32446 0.38987 Alpha virt. eigenvalues -- 0.39925 0.42228 0.44302 0.45561 0.46119 Alpha virt. eigenvalues -- 0.48479 0.49903 0.52378 0.54085 0.54211 Alpha virt. eigenvalues -- 0.55884 0.56251 0.57122 0.59321 0.61791 Alpha virt. eigenvalues -- 0.62012 0.63278 0.64374 0.65598 0.67823 Alpha virt. eigenvalues -- 0.70067 0.71691 0.72986 0.75265 0.77415 Alpha virt. eigenvalues -- 0.77519 0.78679 0.81832 0.82095 0.82296 Alpha virt. eigenvalues -- 0.82948 0.83576 0.84460 0.85551 0.86019 Alpha virt. eigenvalues -- 0.86574 0.87611 0.89303 0.90773 0.92058 Alpha virt. eigenvalues -- 0.94368 0.94391 0.97259 0.99763 1.03103 Alpha virt. eigenvalues -- 1.04347 1.04434 1.07565 1.07801 1.08165 Alpha virt. eigenvalues -- 1.14949 1.15948 1.18250 1.19680 1.23770 Alpha virt. eigenvalues -- 1.24285 1.31783 1.35072 1.35628 1.37407 Alpha virt. eigenvalues -- 1.38496 1.40375 1.43687 1.45296 1.48601 Alpha virt. eigenvalues -- 1.50204 1.51625 1.52384 1.61585 1.63366 Alpha virt. eigenvalues -- 1.69145 1.71436 1.72023 1.73005 1.76305 Alpha virt. eigenvalues -- 1.77756 1.77917 1.79645 1.80457 1.82033 Alpha virt. eigenvalues -- 1.82443 1.84876 1.85993 1.86526 1.89844 Alpha virt. eigenvalues -- 1.92885 1.95321 1.96030 1.98630 2.01079 Alpha virt. eigenvalues -- 2.04062 2.05347 2.07176 2.08686 2.08814 Alpha virt. eigenvalues -- 2.13519 2.14460 2.22480 2.22562 2.26001 Alpha virt. eigenvalues -- 2.26699 2.29474 2.29541 2.31465 2.37117 Alpha virt. eigenvalues -- 2.37561 2.38762 2.41449 2.42272 2.46731 Alpha virt. eigenvalues -- 2.52140 2.57991 2.58160 2.62353 2.64349 Alpha virt. eigenvalues -- 2.65796 2.67077 2.67366 2.69213 2.69763 Alpha virt. eigenvalues -- 2.72640 2.81356 2.83421 2.89752 2.92087 Alpha virt. eigenvalues -- 2.99340 3.03259 3.08492 3.14578 3.23702 Alpha virt. eigenvalues -- 4.03892 4.09581 4.10949 4.17764 4.30267 Alpha virt. eigenvalues -- 4.34172 4.40757 4.41731 4.50922 4.54856 Alpha virt. eigenvalues -- 4.55468 4.74085 4.93953 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.397114 0.100650 -0.018698 0.368507 0.356128 -0.030385 2 C 0.100650 4.989228 -0.021655 -0.018698 -0.009890 0.000943 3 C -0.018698 -0.021655 4.989228 0.100650 0.000943 -0.009890 4 C 0.368507 -0.018698 0.100650 5.397114 -0.030385 0.356128 5 H 0.356128 -0.009890 0.000943 -0.030385 0.527683 -0.002602 6 H -0.030385 0.000943 -0.009890 0.356128 -0.002602 0.527683 7 H 0.001416 0.000227 0.364727 -0.013641 -0.000042 -0.000242 8 H -0.013641 0.364727 0.000227 0.001416 -0.000242 -0.000042 9 C -0.010366 -0.031952 0.372818 -0.012752 -0.000389 -0.003142 10 H 0.000187 0.001681 -0.035598 0.002102 0.000014 0.000061 11 H 0.001199 0.001401 -0.033845 -0.005212 -0.000243 0.004562 12 C -0.012752 0.372818 -0.031952 -0.010366 -0.003142 -0.000389 13 H 0.002102 -0.035598 0.001681 0.000187 0.000061 0.000014 14 H -0.005212 -0.033845 0.001401 0.001199 0.004562 -0.000243 15 C -0.003737 0.546485 -0.042799 -0.030019 0.000292 0.000618 16 C -0.030019 -0.042799 0.546485 -0.003737 0.000618 0.000292 17 H 0.000664 -0.047016 0.005500 -0.000076 -0.000073 0.000007 18 H -0.000076 0.005500 -0.047016 0.000664 0.000007 -0.000073 19 C -0.030431 0.000234 -0.005498 0.325388 0.003712 -0.026618 20 C 0.325388 -0.005498 0.000234 -0.030431 -0.026618 0.003712 21 O -0.074189 -0.002598 0.000023 0.003664 0.000418 -0.000034 22 O 0.003664 0.000023 -0.002598 -0.074189 -0.000034 0.000418 23 O -0.099418 -0.002028 -0.002028 -0.099418 0.002655 0.002655 7 8 9 10 11 12 1 C 0.001416 -0.013641 -0.010366 0.000187 0.001199 -0.012752 2 C 0.000227 0.364727 -0.031952 0.001681 0.001401 0.372818 3 C 0.364727 0.000227 0.372818 -0.035598 -0.033845 -0.031952 4 C -0.013641 0.001416 -0.012752 0.002102 -0.005212 -0.010366 5 H -0.000042 -0.000242 -0.000389 0.000014 -0.000243 -0.003142 6 H -0.000242 -0.000042 -0.003142 0.000061 0.004562 -0.000389 7 H 0.559469 -0.000004 -0.045644 -0.000719 -0.001301 0.004711 8 H -0.000004 0.559469 0.004711 -0.000094 -0.000143 -0.045644 9 C -0.045644 0.004711 5.061516 0.375137 0.364449 0.327558 10 H -0.000719 -0.000094 0.375137 0.570707 -0.037923 -0.032126 11 H -0.001301 -0.000143 0.364449 -0.037923 0.587040 -0.029467 12 C 0.004711 -0.045644 0.327558 -0.032126 -0.029467 5.061516 13 H -0.000094 -0.000719 -0.032126 -0.011442 0.004233 0.375137 14 H -0.000143 -0.001301 -0.029467 0.004233 -0.009550 0.364449 15 C 0.006671 -0.038223 -0.028369 0.001668 0.000743 -0.031221 16 C -0.038223 0.006671 -0.031221 -0.005805 0.003594 -0.028369 17 H -0.000121 -0.006576 -0.000087 -0.000002 0.000012 0.005056 18 H -0.006576 -0.000121 0.005056 -0.000088 -0.000151 -0.000087 19 C -0.000207 -0.000021 0.000742 -0.000028 0.000256 0.000133 20 C -0.000021 -0.000207 0.000133 0.000002 -0.000019 0.000742 21 O 0.000000 0.002778 0.000000 0.000000 0.000000 0.000089 22 O 0.002778 0.000000 0.000089 -0.000001 0.000004 0.000000 23 O 0.000070 0.000070 -0.000007 0.000000 0.000000 -0.000007 13 14 15 16 17 18 1 C 0.002102 -0.005212 -0.003737 -0.030019 0.000664 -0.000076 2 C -0.035598 -0.033845 0.546485 -0.042799 -0.047016 0.005500 3 C 0.001681 0.001401 -0.042799 0.546485 0.005500 -0.047016 4 C 0.000187 0.001199 -0.030019 -0.003737 -0.000076 0.000664 5 H 0.000061 0.004562 0.000292 0.000618 -0.000073 0.000007 6 H 0.000014 -0.000243 0.000618 0.000292 0.000007 -0.000073 7 H -0.000094 -0.000143 0.006671 -0.038223 -0.000121 -0.006576 8 H -0.000719 -0.001301 -0.038223 0.006671 -0.006576 -0.000121 9 C -0.032126 -0.029467 -0.028369 -0.031221 -0.000087 0.005056 10 H -0.011442 0.004233 0.001668 -0.005805 -0.000002 -0.000088 11 H 0.004233 -0.009550 0.000743 0.003594 0.000012 -0.000151 12 C 0.375137 0.364449 -0.031221 -0.028369 0.005056 -0.000087 13 H 0.570707 -0.037923 -0.005805 0.001668 -0.000088 -0.000002 14 H -0.037923 0.587040 0.003594 0.000743 -0.000151 0.000012 15 C -0.005805 0.003594 4.895953 0.512269 0.372196 -0.045389 16 C 0.001668 0.000743 0.512269 4.895953 -0.045389 0.372196 17 H -0.000088 -0.000151 0.372196 -0.045389 0.557652 -0.006169 18 H -0.000002 0.000012 -0.045389 0.372196 -0.006169 0.557652 19 C 0.000002 -0.000019 -0.000912 -0.002569 -0.000066 0.001551 20 C -0.000028 0.000256 -0.002569 -0.000912 0.001551 -0.000066 21 O -0.000001 0.000004 -0.002277 0.000144 0.000300 0.000002 22 O 0.000000 0.000000 0.000144 -0.002277 0.000002 0.000300 23 O 0.000000 0.000000 0.003592 0.003592 -0.000306 -0.000306 19 20 21 22 23 1 C -0.030431 0.325388 -0.074189 0.003664 -0.099418 2 C 0.000234 -0.005498 -0.002598 0.000023 -0.002028 3 C -0.005498 0.000234 0.000023 -0.002598 -0.002028 4 C 0.325388 -0.030431 0.003664 -0.074189 -0.099418 5 H 0.003712 -0.026618 0.000418 -0.000034 0.002655 6 H -0.026618 0.003712 -0.000034 0.000418 0.002655 7 H -0.000207 -0.000021 0.000000 0.002778 0.000070 8 H -0.000021 -0.000207 0.002778 0.000000 0.000070 9 C 0.000742 0.000133 0.000000 0.000089 -0.000007 10 H -0.000028 0.000002 0.000000 -0.000001 0.000000 11 H 0.000256 -0.000019 0.000000 0.000004 0.000000 12 C 0.000133 0.000742 0.000089 0.000000 -0.000007 13 H 0.000002 -0.000028 -0.000001 0.000000 0.000000 14 H -0.000019 0.000256 0.000004 0.000000 0.000000 15 C -0.000912 -0.002569 -0.002277 0.000144 0.003592 16 C -0.002569 -0.000912 0.000144 -0.002277 0.003592 17 H -0.000066 0.001551 0.000300 0.000002 -0.000306 18 H 0.001551 -0.000066 0.000002 0.000300 -0.000306 19 C 4.305756 -0.025550 0.000059 0.610136 0.215546 20 C -0.025550 4.305756 0.610136 0.000059 0.215546 21 O 0.000059 0.610136 7.984615 -0.000027 -0.065068 22 O 0.610136 0.000059 -0.000027 7.984615 -0.065068 23 O 0.215546 0.215546 -0.065068 -0.065068 8.360696 Mulliken charges: 1 1 C -0.228095 2 C -0.132340 3 C -0.132340 4 C -0.228095 5 H 0.176567 6 H 0.176567 7 H 0.166906 8 H 0.166906 9 C -0.286687 10 H 0.168035 11 H 0.150360 12 C -0.286687 13 H 0.168035 14 H 0.150360 15 C -0.112906 16 C -0.112906 17 H 0.163178 18 H 0.163178 19 C 0.628402 20 C 0.628402 21 O -0.458037 22 O -0.458037 23 O -0.470768 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.051527 2 C 0.034566 3 C 0.034566 4 C -0.051527 9 C 0.031708 12 C 0.031708 15 C 0.050272 16 C 0.050272 19 C 0.628402 20 C 0.628402 21 O -0.458037 22 O -0.458037 23 O -0.470768 APT charges: 1 1 C -0.140884 2 C 0.114504 3 C 0.114504 4 C -0.140884 5 H 0.043501 6 H 0.043501 7 H 0.003860 8 H 0.003860 9 C 0.074775 10 H -0.024405 11 H -0.020085 12 C 0.074775 13 H -0.024405 14 H -0.020085 15 C -0.096293 16 C -0.096293 17 H 0.048042 18 H 0.048042 19 C 1.079647 20 C 1.079647 21 O -0.706652 22 O -0.706652 23 O -0.752019 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097383 2 C 0.118364 3 C 0.118364 4 C -0.097383 9 C 0.030285 12 C 0.030285 15 C -0.048251 16 C -0.048251 19 C 1.079647 20 C 1.079647 21 O -0.706652 22 O -0.706652 23 O -0.752019 Electronic spatial extent (au): = 1919.8479 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5516 Y= 5.9139 Z= 0.0000 Tot= 6.1141 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.1614 YY= -81.1742 ZZ= -82.0841 XY= -0.6966 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.3118 YY= -3.7009 ZZ= -4.6109 XY= -0.6966 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7545 YYY= 12.7822 ZZZ= 0.0000 XYY= 9.5770 XXY= -7.9234 XXZ= 0.0000 XZZ= 1.0039 YZZ= 27.6187 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -371.7612 YYYY= -1271.6250 ZZZZ= -846.9467 XXXY= 14.3654 XXXZ= 0.0000 YYYX= -3.5575 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -282.7819 XXZZ= -183.2140 YYZZ= -393.4489 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.2262 N-N= 8.133774032011D+02 E-N=-3.054125927765D+03 KE= 6.071007593615D+02 Symmetry A' KE= 3.421626706309D+02 Symmetry A" KE= 2.649380887306D+02 Exact polarizability: 93.071 -1.896 116.710 0.000 0.000 120.936 Approx polarizability: 170.737 -16.757 182.078 0.000 0.000 232.695 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -446.9524 -14.3292 -0.0009 -0.0007 0.0004 4.3203 Low frequencies --- 11.1435 59.6167 118.3553 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 7.2768978 16.2469019 23.7481516 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A" Frequencies -- -446.9518 59.6026 118.3333 Red. masses -- 7.5736 4.5293 6.0192 Frc consts -- 0.8914 0.0095 0.0497 IR Inten -- 1.4434 1.2850 0.2306 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 -0.27 0.08 -0.04 -0.01 -0.05 -0.02 -0.04 -0.15 2 6 -0.24 0.28 -0.09 0.15 0.05 -0.02 -0.08 0.18 0.02 3 6 -0.24 0.28 0.09 -0.15 -0.05 -0.02 0.08 -0.18 0.02 4 6 0.25 -0.27 -0.08 0.04 0.01 -0.05 0.02 0.04 -0.15 5 1 -0.08 0.13 -0.07 -0.04 -0.08 -0.10 -0.07 -0.03 -0.20 6 1 -0.08 0.13 0.07 0.04 0.08 -0.10 0.07 0.03 -0.20 7 1 -0.14 0.16 0.07 -0.23 -0.12 -0.03 0.14 -0.32 0.00 8 1 -0.14 0.16 -0.07 0.23 0.12 -0.03 -0.14 0.32 0.00 9 6 -0.01 0.01 0.00 -0.12 0.01 0.11 -0.03 -0.04 0.12 10 1 0.17 0.10 -0.02 -0.25 -0.02 0.04 -0.17 -0.11 0.16 11 1 -0.02 -0.13 0.01 -0.18 0.08 0.27 -0.03 0.07 0.15 12 6 -0.01 0.01 0.00 0.12 -0.01 0.11 0.03 0.04 0.12 13 1 0.17 0.10 0.02 0.25 0.02 0.04 0.17 0.11 0.16 14 1 -0.02 -0.13 -0.01 0.18 -0.08 0.27 0.03 -0.07 0.15 15 6 0.02 0.01 -0.06 0.07 0.04 -0.16 -0.04 0.10 0.04 16 6 0.02 0.01 0.06 -0.07 -0.04 -0.16 0.04 -0.10 0.04 17 1 0.12 -0.23 0.01 0.11 0.09 -0.27 -0.08 0.19 0.01 18 1 0.12 -0.23 -0.01 -0.11 -0.09 -0.27 0.08 -0.19 0.01 19 6 0.02 -0.04 -0.01 0.10 0.01 0.03 -0.02 0.10 -0.05 20 6 0.02 -0.04 0.01 -0.10 -0.01 0.03 0.02 -0.10 -0.05 21 8 -0.01 0.01 0.00 -0.20 0.00 0.04 0.10 -0.28 0.00 22 8 -0.01 0.01 0.00 0.20 0.00 0.04 -0.10 0.28 0.00 23 8 -0.03 -0.01 0.00 0.00 0.00 0.07 0.00 0.00 0.00 4 5 6 A' A" A' Frequencies -- 126.1264 164.5986 175.4871 Red. masses -- 6.9822 4.9174 15.1616 Frc consts -- 0.0654 0.0785 0.2751 IR Inten -- 4.0302 0.0021 2.3975 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.03 0.00 0.08 -0.05 0.10 0.03 0.00 0.00 2 6 -0.05 0.14 0.00 -0.12 0.23 -0.13 0.00 -0.01 0.00 3 6 -0.05 0.14 0.00 0.12 -0.23 -0.13 0.00 -0.01 0.00 4 6 -0.17 0.03 0.00 -0.08 0.05 0.10 0.03 0.00 0.00 5 1 -0.17 0.06 0.01 0.06 0.02 0.13 0.09 -0.09 0.02 6 1 -0.17 0.06 -0.01 -0.06 -0.02 0.13 0.09 -0.09 -0.02 7 1 -0.08 0.15 0.01 0.09 -0.25 -0.14 -0.01 0.01 0.01 8 1 -0.08 0.15 -0.01 -0.09 0.25 -0.14 -0.01 0.01 -0.01 9 6 0.06 0.04 0.00 0.08 -0.14 -0.05 -0.02 0.00 0.00 10 1 0.17 0.09 0.00 0.15 -0.19 0.16 -0.04 -0.01 0.00 11 1 0.06 -0.06 0.00 0.13 -0.23 -0.18 -0.02 0.02 0.00 12 6 0.06 0.04 0.00 -0.08 0.14 -0.05 -0.02 0.00 0.00 13 1 0.17 0.09 0.00 -0.15 0.19 0.16 -0.04 -0.01 0.00 14 1 0.06 -0.06 0.00 -0.13 0.23 -0.18 -0.02 0.02 0.00 15 6 -0.09 0.26 0.00 -0.04 0.07 -0.11 0.01 -0.05 0.00 16 6 -0.09 0.26 0.00 0.04 -0.07 -0.11 0.01 -0.05 0.00 17 1 -0.15 0.36 0.00 -0.05 0.11 -0.13 0.02 -0.07 0.00 18 1 -0.15 0.36 0.00 0.05 -0.11 -0.13 0.02 -0.07 0.00 19 6 0.01 -0.12 -0.01 -0.02 -0.04 0.07 -0.06 0.08 -0.02 20 6 0.01 -0.12 0.01 0.02 0.04 0.07 -0.06 0.08 0.02 21 8 0.15 -0.21 0.01 -0.03 0.08 0.07 0.31 -0.26 0.08 22 8 0.15 -0.21 -0.01 0.03 -0.08 0.07 0.31 -0.26 -0.08 23 8 0.08 -0.20 0.00 0.00 0.00 0.07 -0.55 0.53 0.00 7 8 9 A" A' A' Frequencies -- 208.6827 242.3790 365.1896 Red. masses -- 1.9726 3.9029 3.2802 Frc consts -- 0.0506 0.1351 0.2577 IR Inten -- 1.0733 2.7910 0.1416 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.03 -0.04 -0.03 -0.01 0.15 -0.09 -0.01 2 6 0.07 -0.05 0.02 0.10 0.08 0.01 0.05 -0.10 0.02 3 6 -0.07 0.05 0.02 0.10 0.08 -0.01 0.05 -0.10 -0.02 4 6 0.03 -0.02 -0.03 -0.04 -0.03 0.01 0.15 -0.09 0.01 5 1 -0.02 -0.01 -0.04 0.00 -0.07 0.01 0.18 -0.11 0.00 6 1 0.02 0.01 -0.04 0.00 -0.07 -0.01 0.18 -0.11 0.00 7 1 -0.13 0.03 0.02 0.12 0.10 0.00 0.08 -0.17 -0.03 8 1 0.13 -0.03 0.02 0.12 0.10 0.00 0.08 -0.17 0.03 9 6 0.11 -0.09 0.05 -0.08 0.23 0.00 -0.11 0.03 0.00 10 1 0.42 -0.03 0.22 -0.25 0.15 0.02 -0.31 -0.04 -0.01 11 1 0.14 -0.40 -0.09 -0.06 0.40 0.00 -0.09 0.23 0.00 12 6 -0.11 0.09 0.05 -0.08 0.23 0.00 -0.11 0.03 0.00 13 1 -0.42 0.03 0.22 -0.25 0.15 -0.02 -0.31 -0.04 0.01 14 1 -0.14 0.40 -0.09 -0.06 0.40 0.00 -0.09 0.23 0.00 15 6 0.04 -0.05 -0.04 0.15 -0.07 0.00 -0.06 0.17 0.00 16 6 -0.04 0.05 -0.04 0.15 -0.07 0.00 -0.06 0.17 0.00 17 1 0.08 -0.11 -0.05 0.23 -0.20 0.00 -0.19 0.36 0.01 18 1 -0.08 0.11 -0.05 0.23 -0.20 0.00 -0.19 0.36 -0.01 19 6 0.02 0.02 -0.01 -0.04 -0.06 0.00 0.05 -0.03 0.00 20 6 -0.02 -0.02 -0.01 -0.04 -0.06 0.00 0.05 -0.03 0.00 21 8 0.00 -0.05 0.00 -0.06 -0.10 0.02 -0.06 -0.04 0.02 22 8 0.00 0.05 0.00 -0.06 -0.10 -0.02 -0.06 -0.04 -0.02 23 8 0.00 0.00 0.00 -0.02 -0.07 0.00 0.02 0.05 0.00 10 11 12 A' A" A" Frequencies -- 409.0612 414.8627 537.5365 Red. masses -- 9.1816 6.2827 4.5687 Frc consts -- 0.9052 0.6371 0.7778 IR Inten -- 7.9858 1.0984 0.4755 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.18 0.02 0.29 -0.25 0.03 0.01 0.02 0.02 2 6 0.06 -0.05 0.00 -0.03 -0.02 0.02 0.08 0.13 0.03 3 6 0.06 -0.05 0.00 0.03 0.02 0.02 -0.08 -0.13 0.03 4 6 -0.07 -0.18 -0.02 -0.29 0.25 0.03 -0.01 -0.02 0.02 5 1 -0.06 -0.26 -0.01 0.36 -0.20 0.14 0.02 0.04 0.04 6 1 -0.06 -0.26 0.01 -0.36 0.20 0.14 -0.02 -0.04 0.04 7 1 0.11 -0.12 -0.02 -0.04 0.04 0.03 0.08 0.05 0.05 8 1 0.11 -0.12 0.02 0.04 -0.04 0.03 -0.08 -0.05 0.05 9 6 -0.07 0.05 0.00 0.02 0.04 0.08 -0.11 -0.15 -0.16 10 1 -0.23 -0.02 0.00 0.03 0.04 0.07 -0.18 -0.21 -0.10 11 1 -0.05 0.20 0.00 0.03 0.02 0.06 -0.13 -0.11 -0.10 12 6 -0.07 0.05 0.00 -0.02 -0.04 0.08 0.11 0.15 -0.16 13 1 -0.23 -0.02 0.00 -0.03 -0.04 0.07 0.18 0.21 -0.10 14 1 -0.05 0.20 0.00 -0.03 -0.02 0.06 0.13 0.11 -0.10 15 6 0.02 0.06 0.00 0.03 -0.11 0.02 0.20 -0.06 0.16 16 6 0.02 0.06 0.00 -0.03 0.11 0.02 -0.20 0.06 0.16 17 1 -0.01 0.10 0.02 0.07 -0.23 0.07 0.38 -0.23 0.06 18 1 -0.01 0.10 -0.02 -0.07 0.23 0.07 -0.38 0.23 0.06 19 6 -0.09 -0.08 0.02 -0.13 0.12 -0.07 0.00 -0.01 -0.02 20 6 -0.09 -0.08 -0.02 0.13 -0.12 -0.07 0.00 0.01 -0.02 21 8 0.24 0.25 -0.22 -0.14 -0.03 -0.06 -0.02 -0.03 0.00 22 8 0.24 0.25 0.22 0.14 0.03 -0.06 0.02 0.03 0.00 23 8 -0.24 -0.20 0.00 0.00 0.00 -0.06 0.00 0.00 -0.03 13 14 15 A" A' A" Frequencies -- 552.2439 593.1913 600.6177 Red. masses -- 3.0968 6.0103 4.7773 Frc consts -- 0.5564 1.2460 1.0154 IR Inten -- 0.4111 0.1649 5.8964 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 0.04 0.05 -0.05 -0.03 -0.02 -0.20 -0.12 2 6 0.10 -0.07 0.05 -0.01 0.02 0.31 0.06 -0.01 0.02 3 6 -0.10 0.07 0.05 -0.01 0.02 -0.31 -0.06 0.01 0.02 4 6 -0.06 -0.02 0.04 0.05 -0.05 0.03 0.02 0.20 -0.12 5 1 0.16 0.00 0.15 0.14 -0.11 0.04 -0.10 -0.40 -0.33 6 1 -0.16 0.00 0.15 0.14 -0.11 -0.04 0.10 0.40 -0.33 7 1 0.02 0.05 0.04 -0.01 0.12 -0.30 0.04 0.00 0.01 8 1 -0.02 -0.05 0.04 -0.01 0.12 0.30 -0.04 0.00 0.01 9 6 -0.02 -0.02 -0.08 0.13 0.16 -0.06 -0.01 -0.03 -0.04 10 1 0.19 0.06 -0.06 0.21 0.13 0.11 0.12 0.01 0.00 11 1 -0.03 -0.21 -0.09 0.07 -0.08 0.04 -0.02 -0.15 -0.05 12 6 0.02 0.02 -0.08 0.13 0.16 0.06 0.01 0.03 -0.04 13 1 -0.19 -0.06 -0.06 0.21 0.13 -0.11 -0.12 -0.01 0.00 14 1 0.03 0.21 -0.09 0.07 -0.08 -0.04 0.02 0.15 -0.05 15 6 -0.03 0.23 0.04 -0.21 -0.10 0.03 0.03 0.08 0.05 16 6 0.03 -0.23 0.04 -0.21 -0.10 -0.03 -0.03 -0.08 0.05 17 1 -0.13 0.48 -0.04 -0.07 -0.06 -0.21 0.01 0.17 -0.01 18 1 0.13 -0.48 -0.04 -0.07 -0.06 0.21 -0.01 -0.17 -0.01 19 6 -0.05 0.01 -0.03 0.05 -0.05 0.08 0.08 0.15 0.11 20 6 0.05 -0.01 -0.03 0.05 -0.05 -0.08 -0.08 -0.15 0.11 21 8 -0.05 -0.04 0.00 -0.02 -0.01 -0.09 0.10 0.15 -0.06 22 8 0.05 0.04 0.00 -0.02 -0.01 0.09 -0.10 -0.15 -0.06 23 8 0.00 0.00 -0.04 -0.01 0.05 0.00 0.00 0.00 0.13 16 17 18 A' A" A' Frequencies -- 625.2155 717.7843 730.7903 Red. masses -- 9.3289 8.0413 4.1166 Frc consts -- 2.1485 2.4410 1.2953 IR Inten -- 3.6275 22.4948 17.3951 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 0.05 -0.14 -0.14 0.35 0.06 -0.04 -0.01 2 6 0.01 -0.02 0.14 -0.02 0.02 0.00 0.00 0.00 0.00 3 6 0.01 -0.02 -0.14 0.02 -0.02 0.00 0.00 0.00 0.00 4 6 0.07 -0.01 -0.05 0.14 0.14 0.35 0.06 -0.04 0.01 5 1 -0.04 -0.26 -0.22 -0.28 0.01 0.29 0.30 -0.44 0.04 6 1 -0.04 -0.26 0.22 0.28 -0.01 0.29 0.30 -0.44 -0.04 7 1 0.09 -0.11 -0.16 -0.11 0.12 0.03 -0.09 0.15 0.03 8 1 0.09 -0.11 0.16 0.11 -0.12 0.03 -0.09 0.15 -0.03 9 6 0.04 0.05 -0.02 0.01 -0.01 0.00 0.00 0.00 -0.01 10 1 0.02 0.02 0.04 -0.02 -0.02 0.00 -0.03 -0.01 -0.02 11 1 0.02 0.00 0.03 0.03 0.04 -0.02 -0.01 0.01 0.01 12 6 0.04 0.05 0.02 -0.01 0.01 0.00 0.00 0.00 0.01 13 1 0.02 0.02 -0.04 0.02 0.02 0.00 -0.03 -0.01 0.02 14 1 0.02 0.00 -0.03 -0.03 -0.04 -0.02 -0.01 0.01 -0.01 15 6 -0.08 -0.02 0.00 -0.02 0.02 -0.03 0.00 -0.03 0.00 16 6 -0.08 -0.02 0.00 0.02 -0.02 -0.03 0.00 -0.03 0.00 17 1 0.00 -0.06 -0.09 -0.03 0.03 -0.03 -0.11 0.19 -0.04 18 1 0.00 -0.06 0.09 0.03 -0.03 -0.03 -0.11 0.19 0.04 19 6 -0.08 0.04 -0.33 0.27 0.12 -0.04 -0.24 0.21 0.06 20 6 -0.08 0.04 0.33 -0.27 -0.12 -0.04 -0.24 0.21 -0.06 21 8 0.07 0.10 0.35 0.00 -0.10 -0.18 0.05 -0.07 -0.02 22 8 0.07 0.10 -0.35 0.00 0.10 -0.18 0.05 -0.07 0.02 23 8 -0.09 -0.22 0.00 0.00 0.00 -0.10 0.15 -0.06 0.00 19 20 21 A' A" A' Frequencies -- 746.9432 759.7869 814.3475 Red. masses -- 1.2777 8.4103 1.2309 Frc consts -- 0.4200 2.8605 0.4810 IR Inten -- 15.5925 1.8933 30.7112 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 -0.21 0.13 0.05 0.01 -0.02 0.02 2 6 0.00 -0.01 0.03 -0.02 0.02 0.00 0.01 0.01 0.05 3 6 0.00 -0.01 -0.03 0.02 -0.02 0.00 0.01 0.01 -0.05 4 6 0.00 -0.01 -0.02 0.21 -0.13 0.05 0.01 -0.02 -0.02 5 1 -0.11 0.14 -0.01 -0.23 0.28 0.11 -0.28 0.34 -0.10 6 1 -0.11 0.14 0.01 0.23 -0.28 0.11 -0.28 0.34 0.10 7 1 0.25 -0.40 -0.11 -0.01 0.00 0.00 -0.02 0.10 -0.04 8 1 0.25 -0.40 0.11 0.01 0.00 0.00 -0.02 0.10 0.04 9 6 0.00 -0.01 0.02 0.00 -0.04 0.00 0.04 -0.05 -0.03 10 1 0.02 0.01 0.01 -0.10 -0.08 0.01 -0.29 -0.11 -0.21 11 1 0.00 -0.03 0.01 0.00 0.06 0.01 -0.02 0.27 0.20 12 6 0.00 -0.01 -0.02 0.00 0.04 0.00 0.04 -0.05 0.03 13 1 0.02 0.01 -0.01 0.10 0.08 0.01 -0.29 -0.11 0.21 14 1 0.00 -0.03 -0.01 0.00 -0.06 0.01 -0.02 0.27 -0.20 15 6 -0.02 0.06 -0.01 -0.02 -0.01 -0.02 0.01 -0.02 0.00 16 6 -0.02 0.06 0.01 0.02 0.01 -0.02 0.01 -0.02 0.00 17 1 0.23 -0.41 0.06 0.01 -0.07 0.00 -0.03 0.13 -0.08 18 1 0.23 -0.41 -0.06 -0.01 0.07 0.00 -0.03 0.13 0.08 19 6 -0.04 0.04 0.02 -0.32 0.38 0.05 -0.02 0.02 0.01 20 6 -0.04 0.04 -0.02 0.32 -0.38 0.05 -0.02 0.02 -0.01 21 8 0.01 -0.02 -0.01 -0.09 0.08 -0.06 0.00 -0.01 0.00 22 8 0.01 -0.02 0.01 0.09 -0.08 -0.06 0.00 -0.01 0.00 23 8 0.04 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 22 23 24 A' A" A' Frequencies -- 838.6524 847.2340 863.6976 Red. masses -- 2.7135 1.5548 1.3076 Frc consts -- 1.1244 0.6575 0.5747 IR Inten -- 0.6748 0.5555 20.7102 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.02 -0.01 -0.03 0.03 -0.02 0.01 2 6 -0.05 -0.05 -0.11 -0.02 0.02 0.07 0.01 -0.05 -0.02 3 6 -0.05 -0.05 0.11 0.02 -0.02 0.07 0.01 -0.05 0.02 4 6 0.00 0.01 0.00 -0.02 0.01 -0.03 0.03 -0.02 -0.01 5 1 0.08 -0.08 0.04 0.00 0.00 -0.04 -0.27 0.34 -0.13 6 1 0.08 -0.08 -0.04 0.00 0.00 -0.04 -0.27 0.34 0.13 7 1 -0.12 -0.26 0.09 -0.33 0.46 0.16 0.03 -0.14 0.01 8 1 -0.12 -0.26 -0.09 0.33 -0.46 0.16 0.03 -0.14 -0.01 9 6 0.14 0.08 0.16 0.00 -0.07 -0.02 -0.01 0.07 0.03 10 1 -0.14 0.06 -0.09 -0.16 -0.14 -0.02 0.20 0.07 0.25 11 1 0.07 0.32 0.40 0.01 0.11 -0.01 0.06 -0.14 -0.17 12 6 0.14 0.08 -0.16 0.00 0.07 -0.02 -0.01 0.07 -0.03 13 1 -0.14 0.06 0.09 0.16 0.14 -0.02 0.20 0.07 -0.25 14 1 0.07 0.32 -0.40 -0.01 -0.11 -0.01 0.06 -0.14 0.17 15 6 -0.07 -0.04 -0.01 -0.09 0.05 -0.04 0.01 -0.04 -0.01 16 6 -0.07 -0.04 0.01 0.09 -0.05 -0.04 0.01 -0.04 0.01 17 1 -0.10 -0.05 0.04 0.06 -0.26 0.02 -0.17 0.27 -0.03 18 1 -0.10 -0.05 -0.04 -0.06 0.26 0.02 -0.17 0.27 0.03 19 6 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.03 0.02 0.01 20 6 0.01 -0.01 0.00 0.00 0.01 0.00 -0.03 0.02 -0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 25 26 27 A' A" A" Frequencies -- 893.8565 902.4964 915.5092 Red. masses -- 8.3371 3.5824 2.5829 Frc consts -- 3.9246 1.7192 1.2755 IR Inten -- 4.5948 135.8807 13.0951 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.31 -0.04 -0.03 0.01 -0.02 -0.01 -0.06 -0.01 2 6 0.00 0.00 0.00 -0.01 -0.04 -0.06 0.01 0.08 0.10 3 6 0.00 0.00 0.00 0.01 0.04 -0.06 -0.01 -0.08 0.10 4 6 0.28 0.31 0.04 0.03 -0.01 -0.02 0.01 0.06 -0.01 5 1 0.22 0.29 -0.15 0.25 -0.49 0.02 -0.29 0.18 -0.19 6 1 0.22 0.29 0.15 -0.25 0.49 0.02 0.29 -0.18 -0.19 7 1 -0.05 0.06 0.01 0.09 0.01 -0.07 -0.11 -0.09 0.11 8 1 -0.05 0.06 -0.01 -0.09 -0.01 -0.07 0.11 0.09 0.11 9 6 0.00 -0.03 -0.01 -0.02 -0.07 0.01 0.07 0.11 -0.03 10 1 0.01 0.00 -0.08 -0.13 -0.14 0.10 0.14 0.18 -0.16 11 1 -0.01 -0.01 0.02 -0.06 -0.01 0.12 0.14 0.13 -0.21 12 6 0.00 -0.03 0.01 0.02 0.07 0.01 -0.07 -0.11 -0.03 13 1 0.01 0.00 0.08 0.13 0.14 0.10 -0.14 -0.18 -0.16 14 1 -0.01 -0.01 -0.02 0.06 0.01 0.12 -0.14 -0.13 -0.21 15 6 -0.01 0.03 0.01 -0.04 -0.02 0.01 0.05 0.03 -0.03 16 6 -0.01 0.03 -0.01 0.04 0.02 0.01 -0.05 -0.03 -0.03 17 1 0.08 -0.17 0.04 -0.12 -0.01 0.12 0.21 -0.02 -0.21 18 1 0.08 -0.17 -0.04 0.12 0.01 0.12 -0.21 0.02 -0.21 19 6 -0.04 -0.01 0.08 0.04 0.04 0.12 -0.02 -0.01 0.05 20 6 -0.04 -0.01 -0.08 -0.04 -0.04 0.12 0.02 0.01 0.05 21 8 -0.03 -0.07 -0.08 0.00 0.01 0.09 -0.01 0.01 0.06 22 8 -0.03 -0.07 0.08 0.00 -0.01 0.09 0.01 -0.01 0.06 23 8 -0.29 -0.33 0.00 0.00 0.00 -0.33 0.00 0.00 -0.17 28 29 30 A" A" A' Frequencies -- 939.0863 983.4960 988.9979 Red. masses -- 1.4656 1.7898 1.2804 Frc consts -- 0.7615 1.0200 0.7379 IR Inten -- 0.2977 5.7643 4.2246 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.01 -0.02 0.02 0.00 -0.01 0.02 0.02 2 6 -0.01 -0.03 -0.08 0.00 0.00 -0.09 -0.01 0.07 -0.02 3 6 0.01 0.03 -0.08 0.00 0.00 -0.09 -0.01 0.07 0.02 4 6 -0.01 0.07 0.01 0.02 -0.02 0.00 -0.01 0.02 -0.02 5 1 -0.38 0.39 -0.19 0.09 -0.10 0.06 0.14 -0.03 0.18 6 1 0.38 -0.39 -0.19 -0.09 0.10 0.06 0.14 -0.03 -0.18 7 1 -0.01 0.24 -0.05 0.03 0.05 -0.08 0.41 -0.35 -0.07 8 1 0.01 -0.24 -0.05 -0.03 -0.05 -0.08 0.41 -0.35 0.07 9 6 -0.05 -0.02 0.03 0.02 0.07 0.04 0.00 -0.02 -0.04 10 1 0.04 -0.01 0.11 0.08 0.09 0.07 0.01 0.04 -0.17 11 1 -0.10 -0.20 0.12 0.01 -0.04 0.04 -0.02 0.01 0.01 12 6 0.05 0.02 0.03 -0.02 -0.07 0.04 0.00 -0.02 0.04 13 1 -0.04 0.01 0.11 -0.08 -0.09 0.07 0.01 0.04 0.17 14 1 0.10 0.20 0.12 -0.01 0.04 0.04 -0.02 0.01 -0.01 15 6 0.00 0.01 0.03 0.02 0.13 0.04 0.00 -0.05 -0.03 16 6 0.00 -0.01 0.03 -0.02 -0.13 0.04 0.00 -0.05 0.03 17 1 -0.06 0.04 0.09 0.37 -0.51 0.12 -0.16 0.27 -0.11 18 1 0.06 -0.04 0.09 -0.37 0.51 0.12 -0.16 0.27 0.11 19 6 -0.03 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 6 0.03 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 21 8 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 -0.04 0.00 0.00 0.00 -0.02 -0.01 0.00 31 32 33 A" A' A" Frequencies -- 1024.4541 1029.0892 1053.0870 Red. masses -- 1.6595 2.6732 1.8127 Frc consts -- 1.0261 1.6680 1.1844 IR Inten -- 1.7060 2.4747 7.7472 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.01 -0.01 0.01 0.02 0.04 -0.01 0.00 2 6 0.02 -0.04 0.07 -0.04 0.05 0.13 0.05 -0.08 -0.02 3 6 -0.02 0.04 0.07 -0.04 0.05 -0.13 -0.05 0.08 -0.02 4 6 -0.01 0.03 0.01 -0.01 0.01 -0.02 -0.04 0.01 0.00 5 1 -0.11 0.10 -0.05 0.11 -0.01 0.15 -0.10 0.26 -0.02 6 1 0.11 -0.10 -0.05 0.11 -0.01 -0.15 0.10 -0.26 -0.02 7 1 0.26 -0.44 -0.02 -0.24 -0.25 -0.17 0.16 -0.21 -0.07 8 1 -0.26 0.44 -0.02 -0.24 -0.25 0.17 -0.16 0.21 -0.07 9 6 -0.08 -0.04 -0.03 -0.05 -0.04 0.15 0.13 -0.07 0.01 10 1 0.07 0.02 -0.03 -0.03 -0.04 0.17 -0.32 -0.22 -0.07 11 1 -0.10 -0.16 -0.02 -0.13 -0.21 0.31 0.11 0.35 0.13 12 6 0.08 0.04 -0.03 -0.05 -0.04 -0.15 -0.13 0.07 0.01 13 1 -0.07 -0.02 -0.03 -0.03 -0.04 -0.17 0.32 0.22 -0.07 14 1 0.10 0.16 -0.02 -0.13 -0.21 -0.31 -0.11 -0.35 0.13 15 6 -0.10 0.00 -0.05 0.13 0.01 0.10 0.03 0.05 0.00 16 6 0.10 0.00 -0.05 0.13 0.01 -0.10 -0.03 -0.05 0.00 17 1 0.07 -0.37 0.05 0.04 0.23 0.06 0.07 -0.02 0.01 18 1 -0.07 0.37 0.05 0.04 0.23 -0.06 -0.07 0.02 0.01 19 6 0.00 -0.01 0.00 0.01 0.00 0.00 0.02 0.01 0.01 20 6 0.00 0.01 0.00 0.01 0.00 0.00 -0.02 -0.01 0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 34 35 36 A' A" A' Frequencies -- 1063.0691 1084.0438 1114.5904 Red. masses -- 1.2493 2.4697 1.7504 Frc consts -- 0.8318 1.7100 1.2812 IR Inten -- 6.4585 35.3707 0.7813 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.07 0.11 0.09 -0.07 0.00 0.00 0.00 2 6 0.01 -0.04 0.00 -0.02 0.03 0.00 0.07 0.04 -0.01 3 6 0.01 -0.04 0.00 0.02 -0.03 0.00 0.07 0.04 0.01 4 6 -0.02 -0.03 -0.07 -0.11 -0.09 -0.07 0.00 0.00 0.00 5 1 0.21 0.31 0.56 0.18 0.54 0.28 -0.01 0.00 -0.02 6 1 0.21 0.31 -0.56 -0.18 -0.54 0.28 -0.01 0.00 0.02 7 1 -0.08 0.12 0.03 -0.04 0.05 0.02 0.24 0.26 0.03 8 1 -0.08 0.12 -0.03 0.04 -0.05 0.02 0.24 0.26 -0.03 9 6 0.01 0.01 -0.01 -0.03 0.04 0.00 -0.03 -0.04 0.11 10 1 -0.01 -0.03 0.08 0.08 0.07 0.02 -0.06 -0.10 0.27 11 1 0.03 0.03 -0.07 -0.03 -0.10 -0.04 -0.05 -0.11 0.16 12 6 0.01 0.01 0.01 0.03 -0.04 0.00 -0.03 -0.04 -0.11 13 1 -0.01 -0.03 -0.08 -0.08 -0.07 0.02 -0.06 -0.10 -0.27 14 1 0.03 0.03 0.07 0.03 0.10 -0.04 -0.05 -0.11 -0.16 15 6 -0.01 0.01 -0.02 -0.01 -0.01 0.00 -0.05 -0.01 -0.10 16 6 -0.01 0.01 0.02 0.01 0.01 0.00 -0.05 -0.01 0.10 17 1 0.03 -0.05 -0.02 -0.01 -0.01 -0.01 0.14 0.03 -0.44 18 1 0.03 -0.05 0.02 0.01 0.01 -0.01 0.14 0.03 0.44 19 6 0.01 0.03 0.01 0.13 0.11 0.09 0.00 0.00 0.00 20 6 0.01 0.03 -0.01 -0.13 -0.11 0.09 0.00 0.00 0.00 21 8 0.00 0.00 0.02 0.02 0.01 -0.02 0.00 0.00 0.00 22 8 0.00 0.00 -0.02 -0.02 -0.01 -0.02 0.00 0.00 0.00 23 8 -0.02 -0.03 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 37 38 39 A" A' A' Frequencies -- 1187.0641 1192.4068 1236.3712 Red. masses -- 1.1897 1.0423 1.1243 Frc consts -- 0.9877 0.8732 1.0125 IR Inten -- 1.0497 2.0924 19.0287 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 2 6 0.06 0.03 -0.04 0.02 0.00 0.00 -0.03 0.04 0.01 3 6 -0.06 -0.03 -0.04 0.02 0.00 0.00 -0.03 0.04 -0.01 4 6 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 5 1 -0.03 0.03 -0.01 -0.01 0.06 0.02 0.00 -0.08 -0.04 6 1 0.03 -0.03 -0.01 -0.01 0.06 -0.02 0.00 -0.08 0.04 7 1 -0.47 -0.28 -0.05 0.32 0.25 0.02 0.12 -0.02 -0.03 8 1 0.47 0.28 -0.05 0.32 0.25 -0.02 0.12 -0.02 0.03 9 6 0.01 0.00 -0.01 -0.01 0.01 0.01 0.04 -0.02 0.00 10 1 0.01 0.04 -0.11 0.03 0.03 0.00 -0.24 -0.29 0.43 11 1 0.03 0.03 -0.05 -0.12 -0.15 0.27 0.14 0.18 -0.23 12 6 -0.01 0.00 -0.01 -0.01 0.01 -0.01 0.04 -0.02 0.00 13 1 -0.01 -0.04 -0.11 0.03 0.03 0.00 -0.24 -0.29 -0.43 14 1 -0.03 -0.03 -0.05 -0.12 -0.15 -0.27 0.14 0.18 0.23 15 6 -0.03 -0.01 0.04 -0.01 -0.01 0.02 0.00 -0.01 0.02 16 6 0.03 0.01 0.04 -0.01 -0.01 -0.02 0.00 -0.01 -0.02 17 1 -0.21 -0.07 0.36 -0.23 -0.08 0.41 -0.10 -0.02 0.18 18 1 0.21 0.07 0.36 -0.23 -0.08 -0.41 -0.10 -0.02 -0.18 19 6 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.01 0.01 20 6 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.01 -0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 40 41 42 A' A" A' Frequencies -- 1266.9159 1291.2354 1318.7920 Red. masses -- 7.5845 1.0895 1.9935 Frc consts -- 7.1725 1.0703 2.0427 IR Inten -- 254.4304 1.4097 3.5704 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.14 -0.07 0.01 0.00 0.00 0.01 -0.02 -0.04 2 6 0.03 0.01 -0.01 0.02 -0.02 0.00 0.08 0.07 0.02 3 6 0.03 0.01 0.01 -0.02 0.02 0.00 0.08 0.07 -0.02 4 6 -0.10 -0.14 0.07 -0.01 0.00 0.00 0.01 -0.02 0.04 5 1 -0.22 -0.20 -0.24 -0.03 0.00 -0.04 0.02 0.13 0.06 6 1 -0.22 -0.20 0.24 0.03 0.00 -0.04 0.02 0.13 -0.06 7 1 -0.08 -0.03 0.01 -0.02 -0.03 -0.01 -0.03 0.04 -0.01 8 1 -0.08 -0.03 -0.01 0.02 0.03 -0.01 -0.03 0.04 0.01 9 6 -0.02 0.00 0.01 -0.04 0.04 -0.01 -0.04 -0.06 0.13 10 1 0.09 0.11 -0.18 -0.13 -0.18 0.49 0.13 0.16 -0.29 11 1 -0.03 -0.03 0.02 0.13 0.11 -0.42 0.19 0.24 -0.42 12 6 -0.02 0.00 -0.01 0.04 -0.04 -0.01 -0.04 -0.06 -0.13 13 1 0.09 0.11 0.18 0.13 0.18 0.49 0.13 0.16 0.29 14 1 -0.03 -0.03 -0.02 -0.13 -0.11 -0.42 0.19 0.24 0.42 15 6 -0.01 0.00 0.01 0.01 0.00 0.00 -0.06 -0.03 0.06 16 6 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.06 -0.03 -0.06 17 1 0.04 0.02 -0.09 -0.02 0.01 0.03 -0.12 -0.05 0.15 18 1 0.04 0.02 0.09 0.02 -0.01 0.03 -0.12 -0.05 -0.15 19 6 0.28 0.31 0.18 0.00 0.00 0.00 -0.02 -0.01 -0.01 20 6 0.28 0.31 -0.18 0.00 0.00 0.00 -0.02 -0.01 0.01 21 8 -0.03 -0.03 0.08 0.00 0.00 0.00 0.01 0.01 0.01 22 8 -0.03 -0.03 -0.08 0.00 0.00 0.00 0.01 0.01 -0.01 23 8 -0.17 -0.19 0.00 0.00 0.00 0.00 0.01 0.00 0.00 43 44 45 A" A" A" Frequencies -- 1340.4379 1371.6033 1407.2588 Red. masses -- 1.8405 1.3197 1.5851 Frc consts -- 1.9484 1.4628 1.8495 IR Inten -- 0.5782 0.4872 2.6843 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.12 -0.07 0.01 0.01 0.00 -0.01 -0.01 0.00 2 6 0.00 -0.01 0.00 0.03 0.02 -0.01 0.08 0.07 0.04 3 6 0.00 0.01 0.00 -0.03 -0.02 -0.01 -0.08 -0.07 0.04 4 6 0.12 0.12 -0.07 -0.01 -0.01 0.00 0.01 0.01 0.00 5 1 0.23 0.26 0.58 -0.01 0.00 -0.02 0.01 0.02 0.03 6 1 -0.23 -0.26 0.58 0.01 0.00 -0.02 -0.01 -0.02 0.03 7 1 0.00 -0.01 0.00 0.27 0.18 -0.01 0.32 0.18 0.05 8 1 0.00 0.01 0.00 -0.27 -0.18 -0.01 -0.32 -0.18 0.05 9 6 -0.01 -0.01 0.01 -0.04 -0.05 0.08 0.06 0.07 -0.05 10 1 -0.01 -0.02 0.02 0.11 0.15 -0.29 -0.09 -0.08 0.19 11 1 0.03 0.03 -0.08 0.15 0.19 -0.35 -0.06 -0.12 0.24 12 6 0.01 0.01 0.01 0.04 0.05 0.08 -0.06 -0.07 -0.05 13 1 0.01 0.02 0.02 -0.11 -0.15 -0.29 0.09 0.08 0.19 14 1 -0.03 -0.03 -0.08 -0.15 -0.19 -0.35 0.06 0.12 0.24 15 6 0.00 0.00 0.00 0.02 0.01 -0.03 0.01 0.00 -0.06 16 6 0.00 0.00 0.00 -0.02 -0.01 -0.03 -0.01 0.00 -0.06 17 1 0.01 0.01 -0.01 -0.13 -0.04 0.24 -0.25 -0.06 0.39 18 1 -0.01 -0.01 -0.01 0.13 0.04 0.24 0.25 0.06 0.39 19 6 -0.02 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.02 0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.01 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A' A' A" Frequencies -- 1436.7729 1482.4496 1516.1262 Red. masses -- 3.0456 1.9542 1.1118 Frc consts -- 3.7042 2.5304 1.5058 IR Inten -- 26.2866 3.3130 3.4193 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.26 0.00 0.01 0.08 0.00 0.00 0.00 2 6 -0.05 -0.06 0.06 0.13 0.08 -0.01 -0.02 0.00 0.01 3 6 -0.05 -0.06 -0.06 0.13 0.08 0.01 0.02 0.00 0.01 4 6 0.00 0.05 -0.26 0.00 0.01 -0.08 0.00 0.00 0.00 5 1 -0.18 -0.35 -0.15 -0.07 -0.06 -0.03 0.00 0.01 0.00 6 1 -0.18 -0.35 0.15 -0.07 -0.06 0.03 0.00 -0.01 0.00 7 1 0.14 0.22 -0.03 -0.46 -0.27 0.00 -0.03 -0.02 0.01 8 1 0.14 0.22 0.03 -0.46 -0.27 0.00 0.03 0.02 0.01 9 6 0.00 0.00 0.07 -0.02 -0.01 -0.04 -0.03 -0.03 -0.04 10 1 0.06 0.14 -0.24 -0.05 -0.08 0.10 0.42 0.07 0.23 11 1 0.12 0.09 -0.22 -0.10 -0.12 0.14 -0.07 0.44 0.22 12 6 0.00 0.00 -0.07 -0.02 -0.01 0.04 0.03 0.03 -0.04 13 1 0.06 0.14 0.24 -0.05 -0.08 -0.10 -0.42 -0.07 0.23 14 1 0.12 0.09 0.22 -0.10 -0.12 -0.14 0.07 -0.44 0.22 15 6 0.04 0.01 -0.07 -0.05 -0.02 -0.09 0.03 0.01 -0.01 16 6 0.04 0.01 0.07 -0.05 -0.02 0.09 -0.03 -0.01 -0.01 17 1 -0.06 0.01 0.09 -0.23 -0.08 0.21 -0.02 -0.01 0.07 18 1 -0.06 0.01 -0.09 -0.23 -0.08 -0.21 0.02 0.01 0.07 19 6 0.03 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 20 6 0.03 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 21 8 -0.02 -0.02 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 22 8 -0.02 -0.02 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A' A' A" Frequencies -- 1535.5279 1558.3614 1589.4924 Red. masses -- 1.3470 2.6269 3.3588 Frc consts -- 1.8713 3.7587 4.9998 IR Inten -- 7.8772 3.2454 9.4525 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.01 0.00 0.11 0.00 0.01 0.00 2 6 0.02 0.00 -0.02 0.05 0.03 -0.08 -0.19 -0.09 0.08 3 6 0.02 0.00 0.02 0.05 0.03 0.08 0.19 0.09 0.08 4 6 0.00 0.00 -0.05 0.01 0.00 -0.11 0.00 -0.01 0.00 5 1 -0.05 -0.05 -0.02 -0.10 -0.03 -0.03 0.02 -0.03 0.00 6 1 -0.05 -0.05 0.02 -0.10 -0.03 0.03 -0.02 0.03 0.00 7 1 0.03 -0.01 0.02 0.08 0.01 0.08 -0.23 -0.17 0.09 8 1 0.03 -0.01 -0.02 0.08 0.01 -0.08 0.23 0.17 0.09 9 6 -0.03 -0.04 -0.04 0.02 0.03 -0.01 -0.02 -0.01 0.00 10 1 0.41 0.05 0.25 -0.35 -0.10 -0.10 -0.15 -0.04 -0.08 11 1 -0.08 0.42 0.23 0.00 -0.42 -0.07 -0.04 -0.25 -0.02 12 6 -0.03 -0.04 0.04 0.02 0.03 0.01 0.02 0.01 0.00 13 1 0.41 0.05 -0.25 -0.35 -0.10 0.10 0.15 0.04 -0.08 14 1 -0.08 0.42 -0.23 0.00 -0.42 0.07 0.04 0.25 -0.02 15 6 -0.03 0.00 0.08 -0.07 -0.02 0.21 0.20 0.08 -0.11 16 6 -0.03 0.00 -0.08 -0.07 -0.02 -0.21 -0.20 -0.08 -0.11 17 1 0.07 0.02 -0.08 0.19 0.03 -0.21 -0.11 0.00 0.44 18 1 0.07 0.02 0.08 0.19 0.03 0.21 0.11 0.00 0.44 19 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A" A' A" Frequencies -- 1853.8597 1913.3591 3034.4629 Red. masses -- 12.7585 12.5315 1.0701 Frc consts -- 25.8346 27.0301 5.8055 IR Inten -- 570.0395 271.4779 16.8393 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.05 0.02 0.04 0.05 0.00 0.00 0.00 2 6 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.03 0.03 -0.05 0.02 0.04 -0.05 0.00 0.00 0.00 5 1 0.04 0.05 0.11 -0.03 -0.06 -0.12 0.00 0.00 0.00 6 1 -0.04 -0.05 0.11 -0.03 -0.06 0.12 0.00 0.00 0.00 7 1 0.01 -0.04 -0.01 0.00 -0.04 0.00 0.00 0.00 0.01 8 1 -0.01 0.04 -0.01 0.00 -0.04 0.00 0.00 0.00 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.05 0.02 10 1 0.00 -0.01 0.01 0.00 -0.01 0.02 0.25 -0.59 -0.21 11 1 0.00 0.01 0.00 0.00 0.00 0.01 -0.18 0.03 -0.06 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.05 0.02 13 1 0.00 0.01 0.01 0.00 -0.01 -0.02 -0.25 0.59 -0.21 14 1 0.00 -0.01 0.00 0.00 0.00 -0.01 0.18 -0.03 -0.06 15 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 1 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 19 6 -0.15 -0.26 0.50 -0.13 -0.23 0.53 0.00 0.00 0.00 20 6 0.15 0.26 0.50 -0.13 -0.23 -0.53 0.00 0.00 0.00 21 8 -0.08 -0.14 -0.34 0.07 0.13 0.32 0.00 0.00 0.00 22 8 0.08 0.14 -0.34 0.07 0.13 -0.32 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.02 0.03 0.00 0.00 0.00 0.00 55 56 57 A' A" A' Frequencies -- 3050.6218 3076.3250 3095.5496 Red. masses -- 1.0665 1.0947 1.0976 Frc consts -- 5.8477 6.1041 6.1970 IR Inten -- 35.8562 9.0432 30.9222 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 1 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.02 8 1 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.02 9 6 0.00 -0.04 -0.03 -0.06 0.02 -0.01 -0.06 0.02 -0.01 10 1 -0.25 0.57 0.20 0.05 -0.16 -0.06 0.08 -0.23 -0.09 11 1 0.25 -0.03 0.09 0.63 -0.05 0.24 0.61 -0.05 0.23 12 6 0.00 -0.04 0.03 0.06 -0.02 -0.01 -0.06 0.02 0.01 13 1 -0.25 0.57 -0.20 -0.05 0.16 -0.06 0.08 -0.23 0.09 14 1 0.25 -0.03 -0.09 -0.63 0.05 0.24 0.61 -0.05 -0.23 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A" A' A" Frequencies -- 3185.4303 3189.8732 3200.6330 Red. masses -- 1.0860 1.0886 1.0923 Frc consts -- 6.4926 6.5264 6.5929 IR Inten -- 1.6052 1.0676 10.2803 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 -0.01 -0.05 0.00 0.01 0.06 0.00 -0.01 -0.04 3 6 0.00 0.01 -0.05 0.00 0.01 -0.06 0.00 0.01 -0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.01 -0.01 -0.01 0.00 0.01 0.01 0.01 -0.01 6 1 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 7 1 0.03 -0.08 0.53 0.04 -0.10 0.64 0.03 -0.07 0.45 8 1 -0.03 0.08 0.53 0.04 -0.10 -0.64 -0.03 0.07 0.45 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 11 1 0.02 0.00 0.01 0.02 0.00 0.01 0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 14 1 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.01 0.00 0.00 15 6 0.03 0.02 0.02 -0.02 -0.01 -0.01 -0.04 -0.02 -0.02 16 6 -0.03 -0.02 0.02 -0.02 -0.01 0.01 0.04 0.02 -0.02 17 1 -0.34 -0.21 -0.23 0.20 0.13 0.14 0.40 0.25 0.26 18 1 0.34 0.21 -0.23 0.20 0.13 -0.14 -0.40 -0.25 0.26 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A' A" A' Frequencies -- 3212.0493 3250.6656 3265.0387 Red. masses -- 1.0972 1.0894 1.0989 Frc consts -- 6.6697 6.7824 6.9024 IR Inten -- 5.6832 0.8547 0.6255 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.02 0.04 -0.04 -0.02 0.04 2 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.04 0.02 0.04 -0.04 -0.02 -0.04 5 1 0.00 0.00 0.00 0.51 0.25 -0.42 0.50 0.25 -0.42 6 1 0.00 0.00 0.00 -0.51 -0.25 -0.42 0.50 0.25 0.42 7 1 0.02 -0.04 0.27 0.00 0.00 -0.02 0.00 0.00 0.01 8 1 0.02 -0.04 -0.27 0.00 0.00 -0.02 0.00 0.00 -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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 15 6 0.04 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.04 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.48 -0.30 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.48 -0.30 0.32 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1474.430772128.759842790.49634 X -0.01722 0.00000 0.99985 Y 0.99985 0.00000 0.01722 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05874 0.04069 0.03104 Rotational constants (GHZ): 1.22403 0.84779 0.64675 1 imaginary frequencies ignored. Zero-point vibrational energy 475891.4 (Joules/Mol) 113.74077 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 85.75 170.25 181.47 236.82 252.49 (Kelvin) 300.25 348.73 525.43 588.55 596.89 773.39 794.55 853.47 864.15 899.54 1032.73 1051.44 1074.68 1093.16 1171.66 1206.63 1218.98 1242.67 1286.06 1298.49 1317.21 1351.13 1415.03 1422.95 1473.96 1480.63 1515.16 1529.52 1559.70 1603.64 1707.92 1715.61 1778.86 1822.81 1857.80 1897.45 1928.59 1973.43 2024.73 2067.19 2132.91 2181.36 2209.28 2242.13 2286.92 2667.29 2752.89 4365.91 4389.16 4426.14 4453.80 4583.12 4589.51 4604.99 4621.42 4676.98 4697.66 Zero-point correction= 0.181257 (Hartree/Particle) Thermal correction to Energy= 0.191611 Thermal correction to Enthalpy= 0.192555 Thermal correction to Gibbs Free Energy= 0.145070 Sum of electronic and zero-point Energies= -612.502139 Sum of electronic and thermal Energies= -612.491785 Sum of electronic and thermal Enthalpies= -612.490841 Sum of electronic and thermal Free Energies= -612.538327 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.238 40.808 99.942 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.550 Vibrational 118.460 34.847 27.955 Vibration 1 0.597 1.974 4.470 Vibration 2 0.608 1.934 3.127 Vibration 3 0.611 1.927 3.004 Vibration 4 0.623 1.886 2.496 Vibration 5 0.627 1.873 2.376 Vibration 6 0.642 1.827 2.055 Vibration 7 0.659 1.775 1.785 Vibration 8 0.738 1.544 1.100 Vibration 9 0.773 1.451 0.930 Vibration 10 0.778 1.438 0.910 Vibration 11 0.893 1.167 0.571 Vibration 12 0.908 1.135 0.540 Vibration 13 0.951 1.046 0.462 Vibration 14 0.959 1.030 0.449 Q Log10(Q) Ln(Q) Total Bot 0.187388D-66 -66.727259 -153.645192 Total V=0 0.441776D+17 16.645202 38.326994 Vib (Bot) 0.189392D-80 -80.722637 -185.870741 Vib (Bot) 1 0.346482D+01 0.539681 1.242661 Vib (Bot) 2 0.172763D+01 0.237450 0.546749 Vib (Bot) 3 0.161790D+01 0.208953 0.481132 Vib (Bot) 4 0.122647D+01 0.088658 0.204143 Vib (Bot) 5 0.114629D+01 0.059296 0.136535 Vib (Bot) 6 0.952263D+00 -0.021243 -0.048914 Vib (Bot) 7 0.808104D+00 -0.092533 -0.213064 Vib (Bot) 8 0.500163D+00 -0.300889 -0.692821 Vib (Bot) 9 0.432812D+00 -0.363701 -0.837453 Vib (Bot) 10 0.424903D+00 -0.371710 -0.855894 Vib (Bot) 11 0.295429D+00 -0.529547 -1.219327 Vib (Bot) 12 0.283560D+00 -0.547355 -1.260331 Vib (Bot) 13 0.253484D+00 -0.596050 -1.372455 Vib (Bot) 14 0.248452D+00 -0.604757 -1.392504 Vib (V=0) 0.446502D+03 2.649824 6.101444 Vib (V=0) 1 0.400071D+01 0.602137 1.386473 Vib (V=0) 2 0.229853D+01 0.361450 0.832268 Vib (V=0) 3 0.219340D+01 0.341119 0.785454 Vib (V=0) 4 0.182448D+01 0.261138 0.601293 Vib (V=0) 5 0.175060D+01 0.243186 0.559957 Vib (V=0) 6 0.157555D+01 0.197432 0.454604 Vib (V=0) 7 0.145028D+01 0.161452 0.371757 Vib (V=0) 8 0.120722D+01 0.081787 0.188322 Vib (V=0) 9 0.116131D+01 0.064947 0.149545 Vib (V=0) 10 0.115616D+01 0.063017 0.145102 Vib (V=0) 11 0.108076D+01 0.033728 0.077661 Vib (V=0) 12 0.107481D+01 0.031332 0.072144 Vib (V=0) 13 0.106058D+01 0.025545 0.058819 Vib (V=0) 14 0.105833D+01 0.024620 0.056689 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105941D+07 6.025063 13.873219 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007699 -0.000012208 -0.000000897 2 6 -0.000002870 -0.000002274 0.000006960 3 6 -0.000002870 0.000002274 0.000006960 4 6 0.000007699 0.000012208 -0.000000897 5 1 0.000016898 -0.000001640 0.000001016 6 1 0.000016898 0.000001640 0.000001016 7 1 -0.000001457 0.000000981 -0.000001712 8 1 -0.000001457 -0.000000981 -0.000001712 9 6 -0.000004548 -0.000004551 -0.000005996 10 1 -0.000000084 -0.000000441 -0.000010270 11 1 -0.000003887 -0.000002499 -0.000011914 12 6 -0.000004548 0.000004551 -0.000005996 13 1 -0.000000084 0.000000441 -0.000010270 14 1 -0.000003887 0.000002499 -0.000011914 15 6 -0.000006930 -0.000005597 -0.000000917 16 6 -0.000006930 0.000005597 -0.000000917 17 1 -0.000008474 0.000000623 0.000001182 18 1 -0.000008474 -0.000000623 0.000001182 19 6 -0.000001976 0.000001636 0.000007122 20 6 -0.000001976 -0.000001636 0.000007122 21 8 0.000000941 0.000002768 0.000007875 22 8 0.000000941 -0.000002768 0.000007875 23 8 0.000009379 0.000000000 0.000015101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016898 RMS 0.000006261 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009931 RMS 0.000002280 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02137 0.00092 0.00214 0.00515 0.00590 Eigenvalues --- 0.00950 0.01010 0.01312 0.01413 0.01474 Eigenvalues --- 0.01506 0.01718 0.01783 0.02041 0.02485 Eigenvalues --- 0.02541 0.02738 0.03208 0.03457 0.03838 Eigenvalues --- 0.03871 0.04082 0.04087 0.04335 0.04575 Eigenvalues --- 0.04740 0.05628 0.05766 0.06174 0.06993 Eigenvalues --- 0.07068 0.08937 0.10739 0.11594 0.11921 Eigenvalues --- 0.12829 0.13180 0.14771 0.17183 0.21507 Eigenvalues --- 0.21664 0.23678 0.24209 0.25667 0.26975 Eigenvalues --- 0.29032 0.30254 0.30324 0.32820 0.33086 Eigenvalues --- 0.33522 0.33746 0.35317 0.35778 0.35902 Eigenvalues --- 0.35940 0.36069 0.36163 0.40438 0.41817 Eigenvalues --- 0.43688 0.90869 0.91770 Eigenvectors required to have negative eigenvalues: R8 R1 D65 D41 D15 1 -0.52951 -0.52951 0.14368 -0.14368 0.13917 D17 D60 D34 D66 D42 1 -0.13917 -0.13631 0.13631 0.13134 -0.13134 Angle between quadratic step and forces= 64.35 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011219 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.63D-09 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.28657 0.00001 0.00000 -0.00003 -0.00003 4.28654 R2 2.63417 0.00001 0.00000 0.00007 0.00007 2.63424 R3 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R4 2.79584 0.00000 0.00000 0.00001 0.00001 2.79585 R5 2.05505 0.00000 0.00000 0.00000 0.00000 2.05506 R6 2.86305 0.00001 0.00000 0.00003 0.00003 2.86308 R7 2.62905 0.00000 0.00000 0.00003 0.00003 2.62908 R8 4.28657 0.00001 0.00000 -0.00003 -0.00003 4.28654 R9 2.05505 0.00000 0.00000 0.00000 0.00000 2.05506 R10 2.86305 0.00001 0.00000 0.00003 0.00003 2.86308 R11 2.62905 0.00000 0.00000 0.00003 0.00003 2.62908 R12 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R13 2.79584 0.00000 0.00000 0.00001 0.00001 2.79585 R14 4.43535 0.00001 0.00000 0.00121 0.00121 4.43656 R15 4.43535 0.00001 0.00000 0.00121 0.00121 4.43656 R16 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 R17 2.06946 0.00000 0.00000 0.00001 0.00001 2.06947 R18 2.94464 0.00000 0.00000 -0.00002 -0.00002 2.94462 R19 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 R20 2.06946 0.00000 0.00000 0.00001 0.00001 2.06947 R21 2.65143 0.00000 0.00000 -0.00001 -0.00001 2.65142 R22 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R23 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R24 2.27095 0.00000 0.00000 0.00000 0.00000 2.27094 R25 2.64569 0.00000 0.00000 0.00001 0.00001 2.64570 R26 2.27095 0.00000 0.00000 0.00000 0.00000 2.27094 R27 2.64569 0.00000 0.00000 0.00001 0.00001 2.64570 A1 1.86999 0.00000 0.00000 -0.00001 -0.00001 1.86998 A2 1.56635 0.00000 0.00000 0.00017 0.00017 1.56653 A3 1.70815 0.00000 0.00000 0.00005 0.00005 1.70821 A4 2.21086 0.00000 0.00000 0.00000 0.00000 2.21086 A5 1.87619 0.00000 0.00000 -0.00002 -0.00002 1.87618 A6 2.09483 0.00000 0.00000 -0.00010 -0.00010 2.09473 A7 1.72161 0.00000 0.00000 0.00001 0.00001 1.72161 A8 1.64587 0.00000 0.00000 0.00016 0.00016 1.64603 A9 1.72765 0.00000 0.00000 -0.00004 -0.00004 1.72762 A10 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 A11 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A12 2.08750 0.00000 0.00000 -0.00005 -0.00005 2.08744 A13 1.72161 0.00000 0.00000 0.00001 0.00001 1.72161 A14 1.64587 0.00000 0.00000 0.00016 0.00016 1.64603 A15 1.72765 0.00000 0.00000 -0.00004 -0.00004 1.72762 A16 2.03547 0.00000 0.00000 0.00000 0.00000 2.03547 A17 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A18 2.08750 0.00000 0.00000 -0.00005 -0.00005 2.08744 A19 1.86999 0.00000 0.00000 -0.00001 -0.00001 1.86998 A20 2.21086 0.00000 0.00000 0.00000 0.00000 2.21086 A21 1.87619 0.00000 0.00000 -0.00002 -0.00002 1.87618 A22 1.56635 0.00000 0.00000 0.00017 0.00017 1.56653 A23 1.70815 0.00000 0.00000 0.00005 0.00005 1.70821 A24 2.09483 0.00000 0.00000 -0.00010 -0.00010 2.09473 A25 1.80189 0.00000 0.00000 -0.00023 -0.00023 1.80167 A26 1.80189 0.00000 0.00000 -0.00023 -0.00023 1.80167 A27 1.86744 0.00000 0.00000 -0.00003 -0.00003 1.86741 A28 1.92913 0.00000 0.00000 0.00008 0.00008 1.92922 A29 1.96826 0.00000 0.00000 -0.00001 -0.00001 1.96825 A30 1.84467 0.00000 0.00000 -0.00002 -0.00002 1.84465 A31 1.90772 0.00000 0.00000 0.00000 0.00000 1.90771 A32 1.94085 0.00000 0.00000 -0.00002 -0.00002 1.94082 A33 1.75930 0.00000 0.00000 -0.00018 -0.00018 1.75912 A34 1.96826 0.00000 0.00000 -0.00001 -0.00001 1.96825 A35 1.86744 0.00000 0.00000 -0.00003 -0.00003 1.86741 A36 1.92913 0.00000 0.00000 0.00008 0.00008 1.92922 A37 1.90772 0.00000 0.00000 0.00000 0.00000 1.90771 A38 1.94085 0.00000 0.00000 -0.00002 -0.00002 1.94082 A39 1.84467 0.00000 0.00000 -0.00002 -0.00002 1.84465 A40 1.75930 0.00000 0.00000 -0.00018 -0.00018 1.75912 A41 2.06837 0.00000 0.00000 -0.00001 -0.00001 2.06836 A42 2.09603 0.00000 0.00000 0.00001 0.00001 2.09603 A43 2.09054 0.00000 0.00000 0.00000 0.00000 2.09053 A44 2.06837 0.00000 0.00000 -0.00001 -0.00001 2.06836 A45 2.09603 0.00000 0.00000 0.00001 0.00001 2.09603 A46 2.09054 0.00000 0.00000 0.00000 0.00000 2.09053 A47 2.28243 0.00000 0.00000 -0.00001 -0.00001 2.28241 A48 1.87512 0.00000 0.00000 0.00003 0.00003 1.87515 A49 2.12561 0.00000 0.00000 -0.00001 -0.00001 2.12560 A50 2.28243 0.00000 0.00000 -0.00001 -0.00001 2.28241 A51 1.87512 0.00000 0.00000 0.00003 0.00003 1.87515 A52 2.12561 0.00000 0.00000 -0.00001 -0.00001 2.12560 A53 1.90739 0.00000 0.00000 -0.00002 -0.00002 1.90737 D1 -3.10069 0.00000 0.00000 -0.00002 -0.00002 -3.10071 D2 1.12695 0.00000 0.00000 -0.00005 -0.00005 1.12690 D3 -0.98306 0.00000 0.00000 -0.00003 -0.00003 -0.98309 D4 0.93829 0.00000 0.00000 -0.00008 -0.00008 0.93821 D5 -1.11725 0.00000 0.00000 -0.00012 -0.00012 -1.11737 D6 3.05592 0.00000 0.00000 -0.00009 -0.00009 3.05583 D7 -1.16133 0.00000 0.00000 -0.00002 -0.00002 -1.16135 D8 3.06631 0.00000 0.00000 -0.00005 -0.00005 3.06626 D9 0.95630 0.00000 0.00000 -0.00003 -0.00003 0.95627 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.79660 0.00000 0.00000 -0.00023 -0.00023 -1.79682 D12 1.82088 0.00000 0.00000 0.00005 0.00005 1.82093 D13 1.79660 0.00000 0.00000 0.00023 0.00023 1.79682 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.66571 0.00000 0.00000 0.00028 0.00028 -2.66543 D16 -1.82088 0.00000 0.00000 -0.00005 -0.00005 -1.82093 D17 2.66571 0.00000 0.00000 -0.00028 -0.00028 2.66543 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.64282 0.00000 0.00000 -0.00007 -0.00007 0.64276 D20 -1.30073 0.00000 0.00000 -0.00019 -0.00019 -1.30092 D21 2.36983 0.00000 0.00000 0.00009 0.00009 2.36993 D22 1.29530 0.00000 0.00000 0.00005 0.00005 1.29535 D23 -1.83763 0.00000 0.00000 0.00000 0.00000 -1.83764 D24 -3.05357 0.00000 0.00000 0.00006 0.00006 -3.05352 D25 0.09668 0.00000 0.00000 0.00001 0.00001 0.09669 D26 -0.35027 0.00000 0.00000 -0.00017 -0.00017 -0.35044 D27 2.79998 0.00000 0.00000 -0.00022 -0.00022 2.79976 D28 -1.21093 0.00000 0.00000 0.00007 0.00007 -1.21087 D29 2.97412 0.00000 0.00000 0.00010 0.00010 2.97422 D30 0.97377 0.00000 0.00000 0.00009 0.00009 0.97386 D31 -2.98946 0.00000 0.00000 -0.00003 -0.00003 -2.98948 D32 1.19560 0.00000 0.00000 0.00000 0.00000 1.19561 D33 -0.80476 0.00000 0.00000 0.00000 0.00000 -0.80475 D34 0.58466 0.00000 0.00000 0.00011 0.00011 0.58477 D35 -1.51346 0.00000 0.00000 0.00014 0.00014 -1.51332 D36 2.76936 0.00000 0.00000 0.00014 0.00014 2.76950 D37 1.13129 0.00000 0.00000 0.00004 0.00004 1.13133 D38 -1.75669 0.00000 0.00000 0.00005 0.00005 -1.75664 D39 2.96656 0.00000 0.00000 0.00002 0.00002 2.96659 D40 0.07859 0.00000 0.00000 0.00003 0.00003 0.07862 D41 -0.61764 0.00000 0.00000 -0.00012 -0.00012 -0.61776 D42 2.77757 0.00000 0.00000 -0.00011 -0.00011 2.77746 D43 3.10069 0.00000 0.00000 0.00002 0.00002 3.10071 D44 -0.93829 0.00000 0.00000 0.00008 0.00008 -0.93821 D45 1.16133 0.00000 0.00000 0.00002 0.00002 1.16135 D46 -1.12695 0.00000 0.00000 0.00005 0.00005 -1.12690 D47 1.11725 0.00000 0.00000 0.00012 0.00012 1.11737 D48 -3.06631 0.00000 0.00000 0.00005 0.00005 -3.06626 D49 0.98306 0.00000 0.00000 0.00003 0.00003 0.98309 D50 -3.05592 0.00000 0.00000 0.00009 0.00009 -3.05583 D51 -0.95630 0.00000 0.00000 0.00003 0.00003 -0.95627 D52 -2.97412 0.00000 0.00000 -0.00010 -0.00010 -2.97422 D53 -0.97377 0.00000 0.00000 -0.00009 -0.00009 -0.97386 D54 1.21093 0.00000 0.00000 -0.00007 -0.00007 1.21087 D55 -1.19560 0.00000 0.00000 0.00000 0.00000 -1.19561 D56 0.80476 0.00000 0.00000 0.00000 0.00000 0.80475 D57 2.98946 0.00000 0.00000 0.00003 0.00003 2.98948 D58 1.51346 0.00000 0.00000 -0.00014 -0.00014 1.51332 D59 -2.76936 0.00000 0.00000 -0.00014 -0.00014 -2.76950 D60 -0.58466 0.00000 0.00000 -0.00011 -0.00011 -0.58477 D61 -1.13129 0.00000 0.00000 -0.00004 -0.00004 -1.13133 D62 1.75669 0.00000 0.00000 -0.00005 -0.00005 1.75664 D63 -2.96656 0.00000 0.00000 -0.00002 -0.00002 -2.96659 D64 -0.07859 0.00000 0.00000 -0.00003 -0.00003 -0.07862 D65 0.61764 0.00000 0.00000 0.00012 0.00012 0.61776 D66 -2.77757 0.00000 0.00000 0.00011 0.00011 -2.77746 D67 1.30073 0.00000 0.00000 0.00019 0.00019 1.30092 D68 -0.64282 0.00000 0.00000 0.00007 0.00007 -0.64276 D69 -2.36983 0.00000 0.00000 -0.00009 -0.00009 -2.36993 D70 3.05357 0.00000 0.00000 -0.00006 -0.00006 3.05352 D71 -0.09668 0.00000 0.00000 -0.00001 -0.00001 -0.09669 D72 -1.29530 0.00000 0.00000 -0.00005 -0.00005 -1.29535 D73 1.83763 0.00000 0.00000 0.00000 0.00000 1.83764 D74 0.35027 0.00000 0.00000 0.00017 0.00017 0.35044 D75 -2.79998 0.00000 0.00000 0.00022 0.00022 -2.79976 D76 -0.32073 0.00000 0.00000 0.00004 0.00004 -0.32069 D77 0.32073 0.00000 0.00000 -0.00004 -0.00004 0.32069 D78 0.62529 0.00000 0.00000 -0.00004 -0.00004 0.62525 D79 2.63995 0.00000 0.00000 -0.00005 -0.00005 2.63991 D80 -1.57486 0.00000 0.00000 -0.00008 -0.00008 -1.57494 D81 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 2.07483 0.00000 0.00000 -0.00005 -0.00005 2.07478 D83 -2.17832 0.00000 0.00000 -0.00009 -0.00009 -2.17841 D84 -2.07483 0.00000 0.00000 0.00005 0.00005 -2.07478 D85 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D86 2.03003 0.00000 0.00000 -0.00004 -0.00004 2.02999 D87 2.17832 0.00000 0.00000 0.00009 0.00009 2.17841 D88 -2.03003 0.00000 0.00000 0.00004 0.00004 -2.02999 D89 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D90 -0.62529 0.00000 0.00000 0.00004 0.00004 -0.62525 D91 1.57486 0.00000 0.00000 0.00008 0.00008 1.57494 D92 -2.63995 0.00000 0.00000 0.00005 0.00005 -2.63991 D93 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D94 -2.88880 0.00000 0.00000 0.00001 0.00001 -2.88878 D95 2.88880 0.00000 0.00000 -0.00001 -0.00001 2.88878 D96 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D97 0.15977 0.00000 0.00000 0.00001 0.00001 0.15978 D98 -2.98954 0.00000 0.00000 0.00005 0.00005 -2.98948 D99 -0.15977 0.00000 0.00000 -0.00001 -0.00001 -0.15978 D100 2.98954 0.00000 0.00000 -0.00005 -0.00005 2.98948 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000619 0.001800 YES RMS Displacement 0.000112 0.001200 YES Predicted change in Energy=-1.345341D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2684 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3939 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0817 -DE/DX = 0.0 ! ! R4 R(1,20) 1.4795 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0875 -DE/DX = 0.0 ! ! R6 R(2,12) 1.5151 -DE/DX = 0.0 ! ! R7 R(2,15) 1.3912 -DE/DX = 0.0 ! ! R8 R(3,4) 2.2684 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0875 -DE/DX = 0.0 ! ! R10 R(3,9) 1.5151 -DE/DX = 0.0 ! ! R11 R(3,16) 1.3912 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0817 -DE/DX = 0.0 ! ! R13 R(4,19) 1.4795 -DE/DX = 0.0 ! ! R14 R(5,14) 2.3471 -DE/DX = 0.0 ! ! R15 R(6,11) 2.3471 -DE/DX = 0.0 ! ! R16 R(9,10) 1.098 -DE/DX = 0.0 ! ! R17 R(9,11) 1.0951 -DE/DX = 0.0 ! ! R18 R(9,12) 1.5582 -DE/DX = 0.0 ! ! R19 R(12,13) 1.098 -DE/DX = 0.0 ! ! R20 R(12,14) 1.0951 -DE/DX = 0.0 ! ! R21 R(15,16) 1.4031 -DE/DX = 0.0 ! ! R22 R(15,17) 1.0867 -DE/DX = 0.0 ! ! R23 R(16,18) 1.0867 -DE/DX = 0.0 ! ! R24 R(19,22) 1.2017 -DE/DX = 0.0 ! ! R25 R(19,23) 1.4 -DE/DX = 0.0 ! ! R26 R(20,21) 1.2017 -DE/DX = 0.0 ! ! R27 R(20,23) 1.4 -DE/DX = 0.0 ! ! A1 A(2,1,4) 107.1425 -DE/DX = 0.0 ! ! A2 A(2,1,5) 89.7453 -DE/DX = 0.0 ! ! A3 A(2,1,20) 97.87 -DE/DX = 0.0 ! ! A4 A(4,1,5) 126.6731 -DE/DX = 0.0 ! ! A5 A(4,1,20) 107.498 -DE/DX = 0.0 ! ! A6 A(5,1,20) 120.0246 -DE/DX = 0.0 ! ! A7 A(1,2,8) 98.6409 -DE/DX = 0.0 ! ! A8 A(1,2,12) 94.3012 -DE/DX = 0.0 ! ! A9 A(1,2,15) 98.9872 -DE/DX = 0.0 ! ! A10 A(8,2,12) 116.6237 -DE/DX = 0.0 ! ! A11 A(8,2,15) 118.9668 -DE/DX = 0.0 ! ! A12 A(12,2,15) 119.6049 -DE/DX = 0.0 ! ! A13 A(4,3,7) 98.6409 -DE/DX = 0.0 ! ! A14 A(4,3,9) 94.3012 -DE/DX = 0.0 ! ! A15 A(4,3,16) 98.9872 -DE/DX = 0.0 ! ! A16 A(7,3,9) 116.6237 -DE/DX = 0.0 ! ! A17 A(7,3,16) 118.9668 -DE/DX = 0.0 ! ! A18 A(9,3,16) 119.6049 -DE/DX = 0.0 ! ! A19 A(1,4,3) 107.1425 -DE/DX = 0.0 ! ! A20 A(1,4,6) 126.6731 -DE/DX = 0.0 ! ! A21 A(1,4,19) 107.498 -DE/DX = 0.0 ! ! A22 A(3,4,6) 89.7453 -DE/DX = 0.0 ! ! A23 A(3,4,19) 97.87 -DE/DX = 0.0 ! ! A24 A(6,4,19) 120.0246 -DE/DX = 0.0 ! ! A25 A(1,5,14) 103.2409 -DE/DX = 0.0 ! ! A26 A(4,6,11) 103.2409 -DE/DX = 0.0 ! ! A27 A(3,9,10) 106.9966 -DE/DX = 0.0 ! ! A28 A(3,9,11) 110.5313 -DE/DX = 0.0 ! ! A29 A(3,9,12) 112.7729 -DE/DX = 0.0 ! ! A30 A(10,9,11) 105.6918 -DE/DX = 0.0 ! ! A31 A(10,9,12) 109.3042 -DE/DX = 0.0 ! ! A32 A(11,9,12) 111.2024 -DE/DX = 0.0 ! ! A33 A(6,11,9) 100.8007 -DE/DX = 0.0 ! ! A34 A(2,12,9) 112.7729 -DE/DX = 0.0 ! ! A35 A(2,12,13) 106.9966 -DE/DX = 0.0 ! ! A36 A(2,12,14) 110.5313 -DE/DX = 0.0 ! ! A37 A(9,12,13) 109.3042 -DE/DX = 0.0 ! ! A38 A(9,12,14) 111.2024 -DE/DX = 0.0 ! ! A39 A(13,12,14) 105.6918 -DE/DX = 0.0 ! ! A40 A(5,14,12) 100.8007 -DE/DX = 0.0 ! ! A41 A(2,15,16) 118.5088 -DE/DX = 0.0 ! ! A42 A(2,15,17) 120.0934 -DE/DX = 0.0 ! ! A43 A(16,15,17) 119.779 -DE/DX = 0.0 ! ! A44 A(3,16,15) 118.5088 -DE/DX = 0.0 ! ! A45 A(3,16,18) 120.0934 -DE/DX = 0.0 ! ! A46 A(15,16,18) 119.779 -DE/DX = 0.0 ! ! A47 A(4,19,22) 130.7733 -DE/DX = 0.0 ! ! A48 A(4,19,23) 107.4365 -DE/DX = 0.0 ! ! A49 A(22,19,23) 121.7884 -DE/DX = 0.0 ! ! A50 A(1,20,21) 130.7733 -DE/DX = 0.0 ! ! A51 A(1,20,23) 107.4365 -DE/DX = 0.0 ! ! A52 A(21,20,23) 121.7884 -DE/DX = 0.0 ! ! A53 A(19,23,20) 109.2852 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -177.6567 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 64.5694 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) -56.3254 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) 53.7601 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -64.0138 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) 175.0914 -DE/DX = 0.0 ! ! D7 D(20,1,2,8) -66.5394 -DE/DX = 0.0 ! ! D8 D(20,1,2,12) 175.6867 -DE/DX = 0.0 ! ! D9 D(20,1,2,15) 54.7919 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D11 D(2,1,4,6) -102.9374 -DE/DX = 0.0 ! ! D12 D(2,1,4,19) 104.3288 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) 102.9374 -DE/DX = 0.0 ! ! D14 D(5,1,4,6) 0.0 -DE/DX = 0.0 ! ! D15 D(5,1,4,19) -152.7338 -DE/DX = 0.0 ! ! D16 D(20,1,4,3) -104.3288 -DE/DX = 0.0 ! ! D17 D(20,1,4,6) 152.7338 -DE/DX = 0.0 ! ! D18 D(20,1,4,19) 0.0 -DE/DX = 0.0 ! ! D19 D(2,1,5,14) 36.8311 -DE/DX = 0.0 ! ! D20 D(4,1,5,14) -74.5263 -DE/DX = 0.0 ! ! D21 D(20,1,5,14) 135.7815 -DE/DX = 0.0 ! ! D22 D(2,1,20,21) 74.215 -DE/DX = 0.0 ! ! D23 D(2,1,20,23) -105.2887 -DE/DX = 0.0 ! ! D24 D(4,1,20,21) -174.9569 -DE/DX = 0.0 ! ! D25 D(4,1,20,23) 5.5394 -DE/DX = 0.0 ! ! D26 D(5,1,20,21) -20.0691 -DE/DX = 0.0 ! ! D27 D(5,1,20,23) 160.4272 -DE/DX = 0.0 ! ! D28 D(1,2,12,9) -69.3814 -DE/DX = 0.0 ! ! D29 D(1,2,12,13) 170.4048 -DE/DX = 0.0 ! ! D30 D(1,2,12,14) 55.7928 -DE/DX = 0.0 ! ! D31 D(8,2,12,9) -171.2834 -DE/DX = 0.0 ! ! D32 D(8,2,12,13) 68.5029 -DE/DX = 0.0 ! ! D33 D(8,2,12,14) -46.1092 -DE/DX = 0.0 ! ! D34 D(15,2,12,9) 33.4986 -DE/DX = 0.0 ! ! D35 D(15,2,12,13) -86.7151 -DE/DX = 0.0 ! ! D36 D(15,2,12,14) 158.6729 -DE/DX = 0.0 ! ! D37 D(1,2,15,16) 64.8181 -DE/DX = 0.0 ! ! D38 D(1,2,15,17) -100.6508 -DE/DX = 0.0 ! ! D39 D(8,2,15,16) 169.9716 -DE/DX = 0.0 ! ! D40 D(8,2,15,17) 4.5027 -DE/DX = 0.0 ! ! D41 D(12,2,15,16) -35.3883 -DE/DX = 0.0 ! ! D42 D(12,2,15,17) 159.1428 -DE/DX = 0.0 ! ! D43 D(7,3,4,1) 177.6567 -DE/DX = 0.0 ! ! D44 D(7,3,4,6) -53.7601 -DE/DX = 0.0 ! ! D45 D(7,3,4,19) 66.5394 -DE/DX = 0.0 ! ! D46 D(9,3,4,1) -64.5694 -DE/DX = 0.0 ! ! D47 D(9,3,4,6) 64.0138 -DE/DX = 0.0 ! ! D48 D(9,3,4,19) -175.6867 -DE/DX = 0.0 ! ! D49 D(16,3,4,1) 56.3254 -DE/DX = 0.0 ! ! D50 D(16,3,4,6) -175.0914 -DE/DX = 0.0 ! ! D51 D(16,3,4,19) -54.7919 -DE/DX = 0.0 ! ! D52 D(4,3,9,10) -170.4048 -DE/DX = 0.0 ! ! D53 D(4,3,9,11) -55.7928 -DE/DX = 0.0 ! ! D54 D(4,3,9,12) 69.3814 -DE/DX = 0.0 ! ! D55 D(7,3,9,10) -68.5029 -DE/DX = 0.0 ! ! D56 D(7,3,9,11) 46.1092 -DE/DX = 0.0 ! ! D57 D(7,3,9,12) 171.2834 -DE/DX = 0.0 ! ! D58 D(16,3,9,10) 86.7151 -DE/DX = 0.0 ! ! D59 D(16,3,9,11) -158.6729 -DE/DX = 0.0 ! ! D60 D(16,3,9,12) -33.4986 -DE/DX = 0.0 ! ! D61 D(4,3,16,15) -64.8181 -DE/DX = 0.0 ! ! D62 D(4,3,16,18) 100.6508 -DE/DX = 0.0 ! ! D63 D(7,3,16,15) -169.9716 -DE/DX = 0.0 ! ! D64 D(7,3,16,18) -4.5027 -DE/DX = 0.0 ! ! D65 D(9,3,16,15) 35.3883 -DE/DX = 0.0 ! ! D66 D(9,3,16,18) -159.1428 -DE/DX = 0.0 ! ! D67 D(1,4,6,11) 74.5263 -DE/DX = 0.0 ! ! D68 D(3,4,6,11) -36.8311 -DE/DX = 0.0 ! ! D69 D(19,4,6,11) -135.7815 -DE/DX = 0.0 ! ! D70 D(1,4,19,22) 174.9569 -DE/DX = 0.0 ! ! D71 D(1,4,19,23) -5.5394 -DE/DX = 0.0 ! ! D72 D(3,4,19,22) -74.215 -DE/DX = 0.0 ! ! D73 D(3,4,19,23) 105.2887 -DE/DX = 0.0 ! ! D74 D(6,4,19,22) 20.0691 -DE/DX = 0.0 ! ! D75 D(6,4,19,23) -160.4272 -DE/DX = 0.0 ! ! D76 D(1,5,14,12) -18.3765 -DE/DX = 0.0 ! ! D77 D(4,6,11,9) 18.3765 -DE/DX = 0.0 ! ! D78 D(3,9,11,6) 35.8264 -DE/DX = 0.0 ! ! D79 D(10,9,11,6) 151.2582 -DE/DX = 0.0 ! ! D80 D(12,9,11,6) -90.233 -DE/DX = 0.0 ! ! D81 D(3,9,12,2) 0.0 -DE/DX = 0.0 ! ! D82 D(3,9,12,13) 118.8791 -DE/DX = 0.0 ! ! D83 D(3,9,12,14) -124.8087 -DE/DX = 0.0 ! ! D84 D(10,9,12,2) -118.8791 -DE/DX = 0.0 ! ! D85 D(10,9,12,13) 0.0 -DE/DX = 0.0 ! ! D86 D(10,9,12,14) 116.3122 -DE/DX = 0.0 ! ! D87 D(11,9,12,2) 124.8087 -DE/DX = 0.0 ! ! D88 D(11,9,12,13) -116.3122 -DE/DX = 0.0 ! ! D89 D(11,9,12,14) 0.0 -DE/DX = 0.0 ! ! D90 D(2,12,14,5) -35.8264 -DE/DX = 0.0 ! ! D91 D(9,12,14,5) 90.233 -DE/DX = 0.0 ! ! D92 D(13,12,14,5) -151.2582 -DE/DX = 0.0 ! ! D93 D(2,15,16,3) 0.0 -DE/DX = 0.0 ! ! D94 D(2,15,16,18) -165.5158 -DE/DX = 0.0 ! ! D95 D(17,15,16,3) 165.5158 -DE/DX = 0.0 ! ! D96 D(17,15,16,18) 0.0 -DE/DX = 0.0 ! ! D97 D(4,19,23,20) 9.1543 -DE/DX = 0.0 ! ! D98 D(22,19,23,20) -171.2879 -DE/DX = 0.0 ! ! D99 D(1,20,23,19) -9.1543 -DE/DX = 0.0 ! ! 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kindled. -- Plutarch Job cpu time: 0 days 0 hours 15 minutes 57.7 seconds. File lengths (MBytes): RWF= 137 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 20 18:02:07 2014.