Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/38582/Gau-28171.inp -scrdir=/home/scan-user-1/run/38582/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 28172. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 18-Feb-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5157913.cx1/rwf ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------ endo_ts_freq ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.45781 -0.47502 -2.64982 H -0.44709 -0.89317 -3.66961 C -1.64196 0.01135 -2.09707 H -2.57661 0.00655 -2.67608 C -1.65733 0.31001 -0.73274 H -2.60419 0.54355 -0.225 C -0.48788 0.10404 -0.00175 H -0.50117 0.15075 1.09943 C 0.85215 0.01088 -2.13281 C 0.83544 0.3353 -0.6458 H 1.11668 0.94055 -2.71078 H 1.65969 -0.73852 -2.35511 H 1.63412 -0.2505 -0.11418 H 1.09243 1.42231 -0.5021 O -2.34813 -2.92838 -3.04916 C -1.75206 -2.65334 -2.02019 O -2.53674 -2.56996 -0.85221 C -0.33246 -2.37214 -1.67289 C -1.67964 -2.26767 0.22536 C -0.2878 -2.13326 -0.28385 H 0.47788 -2.78322 -2.27938 O -2.20728 -2.17839 1.32231 H 0.56271 -2.32752 0.37383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1022 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3944 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.4898 calculate D2E/DX2 analytically ! ! R4 R(1,16) 2.6109 calculate D2E/DX2 analytically ! ! R5 R(1,18) 2.1376 calculate D2E/DX2 analytically ! ! R6 R(1,21) 2.518 calculate D2E/DX2 analytically ! ! R7 R(2,16) 2.7426 calculate D2E/DX2 analytically ! ! R8 R(2,18) 2.4874 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.0995 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.3967 calculate D2E/DX2 analytically ! ! R11 R(3,16) 2.6681 calculate D2E/DX2 analytically ! ! R12 R(3,18) 2.7524 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.0995 calculate D2E/DX2 analytically ! ! R14 R(5,7) 1.3944 calculate D2E/DX2 analytically ! ! R15 R(5,19) 2.7501 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.1023 calculate D2E/DX2 analytically ! ! R17 R(7,10) 1.4898 calculate D2E/DX2 analytically ! ! R18 R(7,19) 2.664 calculate D2E/DX2 analytically ! ! R19 R(7,20) 2.2639 calculate D2E/DX2 analytically ! ! R20 R(7,23) 2.6753 calculate D2E/DX2 analytically ! ! R21 R(8,20) 2.6787 calculate D2E/DX2 analytically ! ! R22 R(9,10) 1.5221 calculate D2E/DX2 analytically ! ! R23 R(9,11) 1.1262 calculate D2E/DX2 analytically ! ! R24 R(9,12) 1.1239 calculate D2E/DX2 analytically ! ! R25 R(9,18) 2.7007 calculate D2E/DX2 analytically ! ! R26 R(10,13) 1.1241 calculate D2E/DX2 analytically ! ! R27 R(10,14) 1.1262 calculate D2E/DX2 analytically ! ! R28 R(10,20) 2.7361 calculate D2E/DX2 analytically ! ! R29 R(12,18) 2.6651 calculate D2E/DX2 analytically ! ! R30 R(13,20) 2.6958 calculate D2E/DX2 analytically ! ! R31 R(15,16) 1.2205 calculate D2E/DX2 analytically ! ! R32 R(16,17) 1.4096 calculate D2E/DX2 analytically ! ! R33 R(16,18) 1.4883 calculate D2E/DX2 analytically ! ! R34 R(17,19) 1.4097 calculate D2E/DX2 analytically ! ! R35 R(18,20) 1.4101 calculate D2E/DX2 analytically ! ! R36 R(18,21) 1.0925 calculate D2E/DX2 analytically ! ! R37 R(19,20) 1.4881 calculate D2E/DX2 analytically ! ! R38 R(19,22) 1.2205 calculate D2E/DX2 analytically ! ! R39 R(20,23) 1.0925 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.4872 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 115.8656 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 77.5693 calculate D2E/DX2 analytically ! ! A4 A(3,1,9) 119.6959 calculate D2E/DX2 analytically ! ! A5 A(3,1,21) 125.2392 calculate D2E/DX2 analytically ! ! A6 A(9,1,16) 128.6322 calculate D2E/DX2 analytically ! ! A7 A(9,1,21) 85.479 calculate D2E/DX2 analytically ! ! A8 A(16,1,21) 51.9701 calculate D2E/DX2 analytically ! ! A9 A(1,3,4) 120.7728 calculate D2E/DX2 analytically ! ! A10 A(1,3,5) 118.1093 calculate D2E/DX2 analytically ! ! A11 A(4,3,5) 120.3968 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 88.6095 calculate D2E/DX2 analytically ! ! A13 A(4,3,18) 118.8042 calculate D2E/DX2 analytically ! ! A14 A(5,3,16) 100.6587 calculate D2E/DX2 analytically ! ! A15 A(5,3,18) 92.2849 calculate D2E/DX2 analytically ! ! A16 A(3,5,6) 120.3967 calculate D2E/DX2 analytically ! ! A17 A(3,5,7) 118.1154 calculate D2E/DX2 analytically ! ! A18 A(3,5,19) 98.0462 calculate D2E/DX2 analytically ! ! A19 A(6,5,7) 120.7662 calculate D2E/DX2 analytically ! ! A20 A(6,5,19) 91.789 calculate D2E/DX2 analytically ! ! A21 A(5,7,8) 120.4869 calculate D2E/DX2 analytically ! ! A22 A(5,7,10) 119.6963 calculate D2E/DX2 analytically ! ! A23 A(5,7,20) 98.904 calculate D2E/DX2 analytically ! ! A24 A(5,7,23) 122.493 calculate D2E/DX2 analytically ! ! A25 A(8,7,10) 115.8505 calculate D2E/DX2 analytically ! ! A26 A(8,7,19) 86.9713 calculate D2E/DX2 analytically ! ! A27 A(8,7,23) 84.4336 calculate D2E/DX2 analytically ! ! A28 A(10,7,19) 124.9196 calculate D2E/DX2 analytically ! ! A29 A(10,7,23) 81.5444 calculate D2E/DX2 analytically ! ! A30 A(19,7,23) 49.8 calculate D2E/DX2 analytically ! ! A31 A(1,9,10) 113.5102 calculate D2E/DX2 analytically ! ! A32 A(1,9,11) 107.3184 calculate D2E/DX2 analytically ! ! A33 A(1,9,12) 110.2236 calculate D2E/DX2 analytically ! ! A34 A(10,9,11) 109.1482 calculate D2E/DX2 analytically ! ! A35 A(10,9,12) 110.0744 calculate D2E/DX2 analytically ! ! A36 A(10,9,18) 90.9671 calculate D2E/DX2 analytically ! ! A37 A(11,9,12) 106.2689 calculate D2E/DX2 analytically ! ! A38 A(11,9,18) 156.7563 calculate D2E/DX2 analytically ! ! A39 A(7,10,9) 113.5165 calculate D2E/DX2 analytically ! ! A40 A(7,10,13) 110.2282 calculate D2E/DX2 analytically ! ! A41 A(7,10,14) 107.2992 calculate D2E/DX2 analytically ! ! A42 A(9,10,13) 110.0692 calculate D2E/DX2 analytically ! ! A43 A(9,10,14) 109.1402 calculate D2E/DX2 analytically ! ! A44 A(9,10,20) 86.6433 calculate D2E/DX2 analytically ! ! A45 A(13,10,14) 106.291 calculate D2E/DX2 analytically ! ! A46 A(14,10,20) 161.3738 calculate D2E/DX2 analytically ! ! A47 A(1,16,15) 103.1083 calculate D2E/DX2 analytically ! ! A48 A(1,16,17) 115.2414 calculate D2E/DX2 analytically ! ! A49 A(2,16,3) 47.3167 calculate D2E/DX2 analytically ! ! A50 A(2,16,15) 82.5291 calculate D2E/DX2 analytically ! ! A51 A(2,16,17) 136.4902 calculate D2E/DX2 analytically ! ! A52 A(3,16,15) 102.7628 calculate D2E/DX2 analytically ! ! A53 A(3,16,17) 89.2993 calculate D2E/DX2 analytically ! ! A54 A(15,16,17) 116.105 calculate D2E/DX2 analytically ! ! A55 A(15,16,18) 134.8407 calculate D2E/DX2 analytically ! ! A56 A(17,16,18) 109.0542 calculate D2E/DX2 analytically ! ! A57 A(16,17,19) 107.9152 calculate D2E/DX2 analytically ! ! A58 A(1,18,12) 51.8899 calculate D2E/DX2 analytically ! ! A59 A(1,18,20) 107.56 calculate D2E/DX2 analytically ! ! A60 A(2,18,3) 48.6609 calculate D2E/DX2 analytically ! ! A61 A(2,18,9) 50.1239 calculate D2E/DX2 analytically ! ! A62 A(2,18,12) 57.623 calculate D2E/DX2 analytically ! ! A63 A(2,18,20) 133.7449 calculate D2E/DX2 analytically ! ! A64 A(2,18,21) 79.1798 calculate D2E/DX2 analytically ! ! A65 A(3,18,9) 54.4319 calculate D2E/DX2 analytically ! ! A66 A(3,18,12) 77.6064 calculate D2E/DX2 analytically ! ! A67 A(3,18,20) 91.1563 calculate D2E/DX2 analytically ! ! A68 A(3,18,21) 126.3841 calculate D2E/DX2 analytically ! ! A69 A(9,18,16) 123.0505 calculate D2E/DX2 analytically ! ! A70 A(9,18,20) 90.2511 calculate D2E/DX2 analytically ! ! A71 A(9,18,21) 84.9584 calculate D2E/DX2 analytically ! ! A72 A(12,18,16) 140.2717 calculate D2E/DX2 analytically ! ! A73 A(12,18,20) 97.16 calculate D2E/DX2 analytically ! ! A74 A(12,18,21) 62.23 calculate D2E/DX2 analytically ! ! A75 A(16,18,20) 106.9829 calculate D2E/DX2 analytically ! ! A76 A(16,18,21) 120.4564 calculate D2E/DX2 analytically ! ! A77 A(20,18,21) 125.9517 calculate D2E/DX2 analytically ! ! A78 A(5,19,17) 86.5384 calculate D2E/DX2 analytically ! ! A79 A(5,19,20) 77.7924 calculate D2E/DX2 analytically ! ! A80 A(5,19,22) 104.3627 calculate D2E/DX2 analytically ! ! A81 A(7,19,17) 113.4378 calculate D2E/DX2 analytically ! ! A82 A(7,19,22) 101.8233 calculate D2E/DX2 analytically ! ! A83 A(17,19,20) 109.055 calculate D2E/DX2 analytically ! ! A84 A(17,19,22) 116.0947 calculate D2E/DX2 analytically ! ! A85 A(20,19,22) 134.8502 calculate D2E/DX2 analytically ! ! A86 A(7,20,13) 50.577 calculate D2E/DX2 analytically ! ! A87 A(7,20,18) 106.6999 calculate D2E/DX2 analytically ! ! A88 A(8,20,10) 48.0683 calculate D2E/DX2 analytically ! ! A89 A(8,20,13) 55.166 calculate D2E/DX2 analytically ! ! A90 A(8,20,18) 130.5855 calculate D2E/DX2 analytically ! ! A91 A(8,20,19) 79.9686 calculate D2E/DX2 analytically ! ! A92 A(8,20,23) 84.4194 calculate D2E/DX2 analytically ! ! A93 A(10,20,18) 92.0362 calculate D2E/DX2 analytically ! ! A94 A(10,20,19) 120.7108 calculate D2E/DX2 analytically ! ! A95 A(10,20,23) 85.4384 calculate D2E/DX2 analytically ! ! A96 A(13,20,18) 101.7059 calculate D2E/DX2 analytically ! ! A97 A(13,20,19) 135.0997 calculate D2E/DX2 analytically ! ! A98 A(13,20,23) 62.0498 calculate D2E/DX2 analytically ! ! A99 A(18,20,19) 106.9857 calculate D2E/DX2 analytically ! ! A100 A(18,20,23) 125.9801 calculate D2E/DX2 analytically ! ! A101 A(19,20,23) 120.4011 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -1.3905 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 168.9182 calculate D2E/DX2 analytically ! ! D3 D(9,1,3,4) 155.325 calculate D2E/DX2 analytically ! ! D4 D(9,1,3,5) -34.3663 calculate D2E/DX2 analytically ! ! D5 D(21,1,3,4) -97.7103 calculate D2E/DX2 analytically ! ! D6 D(21,1,3,5) 72.5984 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) -169.313 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) 70.0005 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) -45.3149 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) 32.932 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,11) -87.7545 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,12) 156.9301 calculate D2E/DX2 analytically ! ! D13 D(16,1,9,10) -64.1559 calculate D2E/DX2 analytically ! ! D14 D(16,1,9,11) 175.1576 calculate D2E/DX2 analytically ! ! D15 D(16,1,9,12) 59.8422 calculate D2E/DX2 analytically ! ! D16 D(21,1,9,10) -95.4722 calculate D2E/DX2 analytically ! ! D17 D(21,1,9,11) 143.8413 calculate D2E/DX2 analytically ! ! D18 D(21,1,9,12) 28.5259 calculate D2E/DX2 analytically ! ! D19 D(9,1,16,15) -149.2575 calculate D2E/DX2 analytically ! ! D20 D(9,1,16,17) 83.2064 calculate D2E/DX2 analytically ! ! D21 D(21,1,16,15) -108.1248 calculate D2E/DX2 analytically ! ! D22 D(21,1,16,17) 124.3391 calculate D2E/DX2 analytically ! ! D23 D(1,2,16,18) -60.8162 calculate D2E/DX2 analytically ! ! D24 D(1,3,5,6) -170.3727 calculate D2E/DX2 analytically ! ! D25 D(1,3,5,7) -0.0304 calculate D2E/DX2 analytically ! ! D26 D(1,3,5,19) -73.5105 calculate D2E/DX2 analytically ! ! D27 D(4,3,5,6) -0.0261 calculate D2E/DX2 analytically ! ! D28 D(4,3,5,7) 170.3162 calculate D2E/DX2 analytically ! ! D29 D(4,3,5,19) 96.836 calculate D2E/DX2 analytically ! ! D30 D(16,3,5,6) -94.7169 calculate D2E/DX2 analytically ! ! D31 D(16,3,5,7) 75.6255 calculate D2E/DX2 analytically ! ! D32 D(16,3,5,19) 2.1453 calculate D2E/DX2 analytically ! ! D33 D(18,3,5,6) -125.6494 calculate D2E/DX2 analytically ! ! D34 D(18,3,5,7) 44.6929 calculate D2E/DX2 analytically ! ! D35 D(18,3,5,19) -28.7873 calculate D2E/DX2 analytically ! ! D36 D(4,3,16,2) 95.7886 calculate D2E/DX2 analytically ! ! D37 D(4,3,16,15) 28.7588 calculate D2E/DX2 analytically ! ! D38 D(4,3,16,17) -87.8841 calculate D2E/DX2 analytically ! ! D39 D(5,3,16,2) -143.5175 calculate D2E/DX2 analytically ! ! D40 D(5,3,16,15) 149.4527 calculate D2E/DX2 analytically ! ! D41 D(5,3,16,17) 32.8098 calculate D2E/DX2 analytically ! ! D42 D(4,3,18,2) 77.6194 calculate D2E/DX2 analytically ! ! D43 D(4,3,18,9) 142.7412 calculate D2E/DX2 analytically ! ! D44 D(4,3,18,12) 135.1459 calculate D2E/DX2 analytically ! ! D45 D(4,3,18,20) -127.777 calculate D2E/DX2 analytically ! ! D46 D(4,3,18,21) 94.125 calculate D2E/DX2 analytically ! ! D47 D(5,3,18,2) -155.523 calculate D2E/DX2 analytically ! ! D48 D(5,3,18,9) -90.4011 calculate D2E/DX2 analytically ! ! D49 D(5,3,18,12) -97.9965 calculate D2E/DX2 analytically ! ! D50 D(5,3,18,20) -0.9193 calculate D2E/DX2 analytically ! ! D51 D(5,3,18,21) -139.0174 calculate D2E/DX2 analytically ! ! D52 D(3,5,7,8) -168.9509 calculate D2E/DX2 analytically ! ! D53 D(3,5,7,10) 34.3791 calculate D2E/DX2 analytically ! ! D54 D(3,5,7,20) -62.1586 calculate D2E/DX2 analytically ! ! D55 D(3,5,7,23) -64.975 calculate D2E/DX2 analytically ! ! D56 D(6,5,7,8) 1.3542 calculate D2E/DX2 analytically ! ! D57 D(6,5,7,10) -155.3158 calculate D2E/DX2 analytically ! ! D58 D(6,5,7,20) 108.1465 calculate D2E/DX2 analytically ! ! D59 D(6,5,7,23) 105.3301 calculate D2E/DX2 analytically ! ! D60 D(3,5,19,17) -38.1349 calculate D2E/DX2 analytically ! ! D61 D(3,5,19,20) 72.2134 calculate D2E/DX2 analytically ! ! D62 D(3,5,19,22) -154.1997 calculate D2E/DX2 analytically ! ! D63 D(6,5,19,17) 82.908 calculate D2E/DX2 analytically ! ! D64 D(6,5,19,20) -166.7437 calculate D2E/DX2 analytically ! ! D65 D(6,5,19,22) -33.1568 calculate D2E/DX2 analytically ! ! D66 D(5,7,10,9) -32.8523 calculate D2E/DX2 analytically ! ! D67 D(5,7,10,13) -156.8518 calculate D2E/DX2 analytically ! ! D68 D(5,7,10,14) 87.8148 calculate D2E/DX2 analytically ! ! D69 D(8,7,10,9) 169.433 calculate D2E/DX2 analytically ! ! D70 D(8,7,10,13) 45.4335 calculate D2E/DX2 analytically ! ! D71 D(8,7,10,14) -69.8998 calculate D2E/DX2 analytically ! ! D72 D(19,7,10,9) 63.9685 calculate D2E/DX2 analytically ! ! D73 D(19,7,10,13) -60.031 calculate D2E/DX2 analytically ! ! D74 D(19,7,10,14) -175.3643 calculate D2E/DX2 analytically ! ! D75 D(23,7,10,9) 89.8608 calculate D2E/DX2 analytically ! ! D76 D(23,7,10,13) -34.1387 calculate D2E/DX2 analytically ! ! D77 D(23,7,10,14) -149.472 calculate D2E/DX2 analytically ! ! D78 D(8,7,19,17) 149.1331 calculate D2E/DX2 analytically ! ! D79 D(8,7,19,22) 23.6437 calculate D2E/DX2 analytically ! ! D80 D(10,7,19,17) -91.1593 calculate D2E/DX2 analytically ! ! D81 D(10,7,19,22) 143.3512 calculate D2E/DX2 analytically ! ! D82 D(23,7,19,17) -125.597 calculate D2E/DX2 analytically ! ! D83 D(23,7,19,22) 108.9136 calculate D2E/DX2 analytically ! ! D84 D(5,7,20,13) 145.1157 calculate D2E/DX2 analytically ! ! D85 D(5,7,20,18) 53.5354 calculate D2E/DX2 analytically ! ! D86 D(1,9,10,7) -0.0564 calculate D2E/DX2 analytically ! ! D87 D(1,9,10,13) 124.0295 calculate D2E/DX2 analytically ! ! D88 D(1,9,10,14) -119.68 calculate D2E/DX2 analytically ! ! D89 D(1,9,10,20) 50.1996 calculate D2E/DX2 analytically ! ! D90 D(11,9,10,7) 119.5931 calculate D2E/DX2 analytically ! ! D91 D(11,9,10,13) -116.3211 calculate D2E/DX2 analytically ! ! D92 D(11,9,10,14) -0.0305 calculate D2E/DX2 analytically ! ! D93 D(11,9,10,20) 169.8491 calculate D2E/DX2 analytically ! ! D94 D(12,9,10,7) -124.1355 calculate D2E/DX2 analytically ! ! D95 D(12,9,10,13) -0.0497 calculate D2E/DX2 analytically ! ! D96 D(12,9,10,14) 116.2409 calculate D2E/DX2 analytically ! ! D97 D(12,9,10,20) -73.8795 calculate D2E/DX2 analytically ! ! D98 D(18,9,10,7) -48.5456 calculate D2E/DX2 analytically ! ! D99 D(18,9,10,13) 75.5402 calculate D2E/DX2 analytically ! ! D100 D(18,9,10,14) -168.1692 calculate D2E/DX2 analytically ! ! D101 D(18,9,10,20) 1.7104 calculate D2E/DX2 analytically ! ! D102 D(10,9,18,2) 150.4956 calculate D2E/DX2 analytically ! ! D103 D(10,9,18,3) 87.9275 calculate D2E/DX2 analytically ! ! D104 D(10,9,18,16) 107.2541 calculate D2E/DX2 analytically ! ! D105 D(10,9,18,20) -3.3144 calculate D2E/DX2 analytically ! ! D106 D(10,9,18,21) -129.4007 calculate D2E/DX2 analytically ! ! D107 D(11,9,18,2) -0.031 calculate D2E/DX2 analytically ! ! D108 D(11,9,18,3) -62.5991 calculate D2E/DX2 analytically ! ! D109 D(11,9,18,16) -43.2725 calculate D2E/DX2 analytically ! ! D110 D(11,9,18,20) -153.8411 calculate D2E/DX2 analytically ! ! D111 D(11,9,18,21) 80.0726 calculate D2E/DX2 analytically ! ! D112 D(9,10,20,8) -150.75 calculate D2E/DX2 analytically ! ! D113 D(9,10,20,18) -3.2786 calculate D2E/DX2 analytically ! ! D114 D(9,10,20,19) -114.4476 calculate D2E/DX2 analytically ! ! D115 D(9,10,20,23) 122.6591 calculate D2E/DX2 analytically ! ! D116 D(14,10,20,8) -2.0653 calculate D2E/DX2 analytically ! ! D117 D(14,10,20,18) 145.4061 calculate D2E/DX2 analytically ! ! D118 D(14,10,20,19) 34.2371 calculate D2E/DX2 analytically ! ! D119 D(14,10,20,23) -88.6562 calculate D2E/DX2 analytically ! ! D120 D(1,16,17,19) -60.2441 calculate D2E/DX2 analytically ! ! D121 D(2,16,17,19) -73.1124 calculate D2E/DX2 analytically ! ! D122 D(3,16,17,19) -77.0342 calculate D2E/DX2 analytically ! ! D123 D(15,16,17,19) 179.0771 calculate D2E/DX2 analytically ! ! D124 D(18,16,17,19) -0.8274 calculate D2E/DX2 analytically ! ! D125 D(15,16,18,9) 78.8347 calculate D2E/DX2 analytically ! ! D126 D(15,16,18,12) 55.7688 calculate D2E/DX2 analytically ! ! D127 D(15,16,18,20) -179.3836 calculate D2E/DX2 analytically ! ! D128 D(15,16,18,21) -26.2933 calculate D2E/DX2 analytically ! ! D129 D(17,16,18,9) -101.2863 calculate D2E/DX2 analytically ! ! D130 D(17,16,18,12) -124.3522 calculate D2E/DX2 analytically ! ! D131 D(17,16,18,20) 0.4954 calculate D2E/DX2 analytically ! ! D132 D(17,16,18,21) 153.5858 calculate D2E/DX2 analytically ! ! D133 D(16,17,19,5) 76.6578 calculate D2E/DX2 analytically ! ! D134 D(16,17,19,7) 63.5121 calculate D2E/DX2 analytically ! ! D135 D(16,17,19,20) 0.8405 calculate D2E/DX2 analytically ! ! D136 D(16,17,19,22) -179.0366 calculate D2E/DX2 analytically ! ! D137 D(1,18,20,7) 2.8916 calculate D2E/DX2 analytically ! ! D138 D(1,18,20,8) 4.6374 calculate D2E/DX2 analytically ! ! D139 D(1,18,20,10) -27.1487 calculate D2E/DX2 analytically ! ! D140 D(1,18,20,13) -49.162 calculate D2E/DX2 analytically ! ! D141 D(1,18,20,19) 95.8894 calculate D2E/DX2 analytically ! ! D142 D(1,18,20,23) -112.9893 calculate D2E/DX2 analytically ! ! D143 D(2,18,20,7) 3.925 calculate D2E/DX2 analytically ! ! D144 D(2,18,20,8) 5.6708 calculate D2E/DX2 analytically ! ! D145 D(2,18,20,10) -26.1153 calculate D2E/DX2 analytically ! ! D146 D(2,18,20,13) -48.1286 calculate D2E/DX2 analytically ! ! D147 D(2,18,20,19) 96.9228 calculate D2E/DX2 analytically ! ! D148 D(2,18,20,23) -111.956 calculate D2E/DX2 analytically ! ! D149 D(3,18,20,7) -22.5451 calculate D2E/DX2 analytically ! ! D150 D(3,18,20,8) -20.7993 calculate D2E/DX2 analytically ! ! D151 D(3,18,20,10) -52.5854 calculate D2E/DX2 analytically ! ! D152 D(3,18,20,13) -74.5987 calculate D2E/DX2 analytically ! ! D153 D(3,18,20,19) 70.4527 calculate D2E/DX2 analytically ! ! D154 D(3,18,20,23) -138.426 calculate D2E/DX2 analytically ! ! D155 D(9,18,20,7) 31.8843 calculate D2E/DX2 analytically ! ! D156 D(9,18,20,8) 33.6301 calculate D2E/DX2 analytically ! ! D157 D(9,18,20,10) 1.844 calculate D2E/DX2 analytically ! ! D158 D(9,18,20,13) -20.1693 calculate D2E/DX2 analytically ! ! D159 D(9,18,20,19) 124.8821 calculate D2E/DX2 analytically ! ! D160 D(9,18,20,23) -83.9967 calculate D2E/DX2 analytically ! ! D161 D(12,18,20,7) 55.1085 calculate D2E/DX2 analytically ! ! D162 D(12,18,20,8) 56.8543 calculate D2E/DX2 analytically ! ! D163 D(12,18,20,10) 25.0682 calculate D2E/DX2 analytically ! ! D164 D(12,18,20,13) 3.0549 calculate D2E/DX2 analytically ! ! D165 D(12,18,20,19) 148.1063 calculate D2E/DX2 analytically ! ! D166 D(12,18,20,23) -60.7724 calculate D2E/DX2 analytically ! ! D167 D(16,18,20,7) -92.9769 calculate D2E/DX2 analytically ! ! D168 D(16,18,20,8) -91.2311 calculate D2E/DX2 analytically ! ! D169 D(16,18,20,10) -123.0172 calculate D2E/DX2 analytically ! ! D170 D(16,18,20,13) -145.0305 calculate D2E/DX2 analytically ! ! D171 D(16,18,20,19) 0.0209 calculate D2E/DX2 analytically ! ! D172 D(16,18,20,23) 151.1422 calculate D2E/DX2 analytically ! ! D173 D(21,18,20,7) 115.8351 calculate D2E/DX2 analytically ! ! D174 D(21,18,20,8) 117.581 calculate D2E/DX2 analytically ! ! D175 D(21,18,20,10) 85.7949 calculate D2E/DX2 analytically ! ! D176 D(21,18,20,13) 63.7816 calculate D2E/DX2 analytically ! ! D177 D(21,18,20,19) -151.167 calculate D2E/DX2 analytically ! ! D178 D(21,18,20,23) -0.0458 calculate D2E/DX2 analytically ! ! D179 D(5,19,20,8) 47.0744 calculate D2E/DX2 analytically ! ! D180 D(5,19,20,10) 20.5047 calculate D2E/DX2 analytically ! ! D181 D(5,19,20,13) 44.8993 calculate D2E/DX2 analytically ! ! D182 D(5,19,20,18) -82.478 calculate D2E/DX2 analytically ! ! D183 D(5,19,20,23) 124.4662 calculate D2E/DX2 analytically ! ! D184 D(17,19,20,8) 129.0218 calculate D2E/DX2 analytically ! ! D185 D(17,19,20,10) 102.4521 calculate D2E/DX2 analytically ! ! D186 D(17,19,20,13) 126.8467 calculate D2E/DX2 analytically ! ! D187 D(17,19,20,18) -0.5307 calculate D2E/DX2 analytically ! ! D188 D(17,19,20,23) -153.5865 calculate D2E/DX2 analytically ! ! D189 D(22,19,20,8) -51.134 calculate D2E/DX2 analytically ! ! D190 D(22,19,20,10) -77.7036 calculate D2E/DX2 analytically ! ! D191 D(22,19,20,13) -53.3091 calculate D2E/DX2 analytically ! ! D192 D(22,19,20,18) 179.3136 calculate D2E/DX2 analytically ! ! D193 D(22,19,20,23) 26.2578 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.457813 -0.475018 -2.649820 2 1 0 -0.447093 -0.893174 -3.669610 3 6 0 -1.641958 0.011351 -2.097069 4 1 0 -2.576613 0.006548 -2.676080 5 6 0 -1.657334 0.310013 -0.732740 6 1 0 -2.604185 0.543548 -0.225004 7 6 0 -0.487879 0.104037 -0.001753 8 1 0 -0.501172 0.150749 1.099434 9 6 0 0.852146 0.010880 -2.132813 10 6 0 0.835442 0.335295 -0.645803 11 1 0 1.116675 0.940545 -2.710777 12 1 0 1.659695 -0.738516 -2.355114 13 1 0 1.634121 -0.250501 -0.114182 14 1 0 1.092427 1.422308 -0.502103 15 8 0 -2.348131 -2.928384 -3.049161 16 6 0 -1.752058 -2.653343 -2.020186 17 8 0 -2.536744 -2.569962 -0.852209 18 6 0 -0.332463 -2.372138 -1.672887 19 6 0 -1.679641 -2.267666 0.225356 20 6 0 -0.287800 -2.133259 -0.283853 21 1 0 0.477884 -2.783217 -2.279381 22 8 0 -2.207283 -2.178385 1.322312 23 1 0 0.562711 -2.327516 0.373830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102244 0.000000 3 C 1.394377 2.172270 0.000000 4 H 2.172995 2.516239 1.099480 0.000000 5 C 2.393809 3.396697 1.396721 2.171114 0.000000 6 H 3.394720 4.310746 2.171115 2.509363 1.099482 7 C 2.710806 3.801219 2.393917 3.394752 1.394415 8 H 3.801364 4.882261 3.396830 4.310772 2.172312 9 C 1.489760 2.206146 2.494360 3.471533 2.889148 10 C 2.518968 3.506771 2.889399 3.983995 2.494420 11 H 2.118148 2.593696 2.974912 3.809716 3.464871 12 H 2.154094 2.488046 3.395556 4.313287 3.838514 13 H 3.294853 4.169598 3.838372 4.935552 3.395654 14 H 3.258187 4.214817 3.465773 4.493596 2.975160 15 O 3.122784 2.853241 3.169731 2.967359 4.041067 16 C 2.610864 2.742577 2.668075 2.860963 3.232332 17 O 3.455741 3.887931 3.002247 3.156976 3.013617 18 C 2.137563 2.487444 2.752404 3.420636 3.135776 19 C 3.601817 4.310355 3.254073 3.794066 2.750068 20 C 2.894213 3.609229 3.117828 3.942105 2.836671 21 H 2.518043 2.522019 3.512347 4.155733 4.064398 22 O 4.662611 5.446955 4.099598 4.571376 3.273807 23 H 3.689943 4.407544 4.054159 4.960359 3.620726 6 7 8 9 10 6 H 0.000000 7 C 2.172962 0.000000 8 H 2.516166 1.102257 0.000000 9 C 3.983679 2.519079 3.506915 0.000000 10 C 3.471524 1.489784 2.206002 1.522079 0.000000 11 H 4.492380 3.257783 4.214133 1.126186 2.170147 12 H 4.935760 3.295493 4.170616 1.123899 2.180415 13 H 4.313471 2.154349 2.488642 2.180522 1.124129 14 H 3.809717 2.117912 2.592554 2.170042 1.126183 15 O 4.482827 4.684315 5.486634 4.440804 5.153918 16 C 3.764161 3.643537 4.377176 3.727284 4.185217 17 O 3.176771 3.474391 3.918511 4.448063 4.455868 18 C 3.969674 2.991368 3.752223 2.700668 3.122355 19 C 2.993414 2.663992 2.828698 4.142787 3.722898 20 C 3.540395 2.263870 2.678750 3.052125 2.736136 21 H 4.978653 3.802174 4.580731 2.822859 3.538580 22 O 3.156048 3.149437 2.895748 5.107923 4.410243 23 H 4.316346 2.675304 2.792874 3.440222 2.864367 11 12 13 14 15 11 H 0.000000 12 H 1.800170 0.000000 13 H 2.903213 2.293597 0.000000 14 H 2.260736 2.902517 1.800613 0.000000 15 O 5.204613 4.619512 5.625254 6.103561 0.000000 16 C 4.650009 3.926678 4.568665 5.196788 1.220549 17 O 5.396796 4.819026 4.829150 5.406632 2.233974 18 C 3.761794 2.665117 3.286085 4.218870 2.503289 19 C 5.170385 4.488685 3.894259 4.672201 3.406741 20 C 4.160623 3.166728 2.695801 3.820303 3.538943 21 H 3.802705 2.362883 3.526985 4.606824 2.932575 22 O 6.086233 5.527224 4.531736 5.213595 4.437579 23 H 4.527903 3.342967 2.387481 3.887035 4.533311 16 17 18 19 20 16 C 0.000000 17 O 1.409558 0.000000 18 C 1.488268 2.360402 0.000000 19 C 2.279572 1.409664 2.330049 0.000000 20 C 2.330105 2.360400 1.410132 1.488147 0.000000 21 H 2.248709 3.342197 1.092468 3.345806 2.234022 22 O 3.406627 2.233924 3.538885 1.220528 2.503241 23 H 3.345987 3.341941 2.234362 2.248059 1.092543 21 22 23 21 H 0.000000 22 O 4.533006 0.000000 23 H 2.693397 2.931676 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 -1.159939 -1.369980 0.253514 2 1 0 -0.986087 -2.444082 0.077384 3 6 0 -0.671238 -0.753715 1.404894 4 1 0 -0.125882 -1.332250 2.164328 5 6 0 -0.709650 0.640878 1.471713 6 1 0 -0.195251 1.173268 2.284619 7 6 0 -1.233882 1.336723 0.382964 8 1 0 -1.120094 2.430738 0.311163 9 6 0 -2.317193 -0.771823 -0.469229 10 6 0 -2.358276 0.747993 -0.397160 11 1 0 -3.254478 -1.189132 -0.004852 12 1 0 -2.320902 -1.107402 -1.541852 13 1 0 -2.381897 1.182823 -1.433515 14 1 0 -3.315798 1.068258 0.101708 15 8 0 1.854177 -2.175879 0.121567 16 6 0 1.388256 -1.111786 -0.253086 17 8 0 1.991085 0.048759 0.272831 18 6 0 0.289192 -0.713592 -1.174194 19 6 0 1.339279 1.167029 -0.285538 20 6 0 0.258753 0.696073 -1.193968 21 1 0 -0.016139 -1.373229 -1.989753 22 8 0 1.759519 2.260234 0.057958 23 1 0 -0.073526 1.319291 -2.027539 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2315493 0.9326665 0.7020510 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.3869387142 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.451128736409E-01 A.U. after 16 cycles Convg = 0.6684D-08 -V/T = 0.9990 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.08D-01 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=3.49D-02 LinEq1: Iter= 2 NonCon= 69 RMS=6.17D-04 Max=6.60D-03 LinEq1: Iter= 3 NonCon= 69 RMS=1.18D-04 Max=1.84D-03 LinEq1: Iter= 4 NonCon= 69 RMS=2.92D-05 Max=5.57D-04 LinEq1: Iter= 5 NonCon= 40 RMS=7.18D-06 Max=1.21D-04 LinEq1: Iter= 6 NonCon= 12 RMS=1.61D-06 Max=2.52D-05 LinEq1: Iter= 7 NonCon= 0 RMS=3.13D-07 Max=4.24D-06 Linear equations converged to 1.000D-06 1.000D-05 after 7 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55833 -1.45092 -1.44144 -1.36586 -1.23400 Alpha occ. eigenvalues -- -1.19165 -1.17945 -0.97084 -0.89160 -0.86762 Alpha occ. eigenvalues -- -0.83152 -0.81133 -0.68063 -0.65997 -0.64616 Alpha occ. eigenvalues -- -0.64391 -0.63114 -0.59805 -0.58667 -0.56860 Alpha occ. eigenvalues -- -0.55200 -0.54817 -0.54336 -0.52677 -0.52368 Alpha occ. eigenvalues -- -0.47362 -0.47222 -0.45679 -0.45249 -0.44331 Alpha occ. eigenvalues -- -0.42843 -0.42315 -0.37487 -0.33987 Alpha virt. eigenvalues -- -0.03906 -0.02008 0.02680 0.05460 0.06797 Alpha virt. eigenvalues -- 0.06916 0.09291 0.10596 0.11646 0.11852 Alpha virt. eigenvalues -- 0.11924 0.12962 0.13556 0.13654 0.14230 Alpha virt. eigenvalues -- 0.14383 0.14642 0.15280 0.15312 0.15554 Alpha virt. eigenvalues -- 0.15972 0.16390 0.17592 0.18328 0.19193 Alpha virt. eigenvalues -- 0.19710 0.22907 0.23319 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.103972 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859306 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140946 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.842416 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150680 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843420 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.092199 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857204 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.136786 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.137476 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.902667 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.910649 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.909005 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.902300 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.271245 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.682285 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.259393 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.183197 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.680261 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.213820 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.824294 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.273163 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.823316 Mulliken atomic charges: 1 1 C -0.103972 2 H 0.140694 3 C -0.140946 4 H 0.157584 5 C -0.150680 6 H 0.156580 7 C -0.092199 8 H 0.142796 9 C -0.136786 10 C -0.137476 11 H 0.097333 12 H 0.089351 13 H 0.090995 14 H 0.097700 15 O -0.271245 16 C 0.317715 17 O -0.259393 18 C -0.183197 19 C 0.319739 20 C -0.213820 21 H 0.175706 22 O -0.273163 23 H 0.176684 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.036722 3 C 0.016637 5 C 0.005900 7 C 0.050597 9 C 0.049898 10 C 0.051219 15 O -0.271245 16 C 0.317715 17 O -0.259393 18 C -0.007491 19 C 0.319739 20 C -0.037136 22 O -0.273163 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.103972 2 H 0.140694 3 C -0.140946 4 H 0.157584 5 C -0.150680 6 H 0.156580 7 C -0.092199 8 H 0.142796 9 C -0.136786 10 C -0.137476 11 H 0.097333 12 H 0.089351 13 H 0.090995 14 H 0.097700 15 O -0.271245 16 C 0.317715 17 O -0.259393 18 C -0.183197 19 C 0.319739 20 C -0.213820 21 H 0.175706 22 O -0.273163 23 H 0.176684 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.036722 2 H 0.000000 3 C 0.016637 4 H 0.000000 5 C 0.005900 6 H 0.000000 7 C 0.050597 8 H 0.000000 9 C 0.049898 10 C 0.051219 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.271245 16 C 0.317715 17 O -0.259393 18 C -0.007491 19 C 0.319739 20 C -0.037136 21 H 0.000000 22 O -0.273163 23 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3828 Y= -0.2197 Z= -2.1869 Tot= 5.8143 N-N= 4.733869387142D+02 E-N=-8.489237966608D+02 KE=-4.720352786483D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 61.707 -1.118 116.190 1.324 -0.958 78.409 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003867474 0.004807212 -0.003907520 2 1 -0.001187439 0.001469170 -0.001415419 3 6 0.003772867 -0.001553114 -0.004489832 4 1 -0.000951437 -0.000384808 -0.000545877 5 6 0.007164352 -0.002353473 0.008276186 6 1 -0.000844482 -0.000466932 0.000501907 7 6 0.001542820 0.004464167 -0.003360796 8 1 -0.001033716 -0.002525895 -0.000485117 9 6 0.002105915 0.000433318 -0.000312257 10 6 0.000809905 -0.001848987 0.000971340 11 1 0.000123787 0.000243223 0.000175062 12 1 -0.000989739 0.000334357 0.000449112 13 1 -0.001152288 0.000207514 -0.000530791 14 1 0.000044118 0.000224553 -0.000119380 15 8 -0.000679622 -0.001392274 -0.001909764 16 6 -0.003901287 -0.004642328 0.002311315 17 8 0.000195738 -0.001115917 -0.001107708 18 6 -0.003010934 -0.002655696 0.012353863 19 6 0.001979403 -0.001297310 -0.000333067 20 6 -0.008096711 -0.005611598 -0.006450752 21 1 0.001029627 0.005407045 -0.001541540 22 8 -0.001019268 -0.000663100 0.002382022 23 1 0.000230918 0.008920872 -0.000910987 ------------------------------------------------------------------- Cartesian Forces: Max 0.012353863 RMS 0.003322785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004973873 RMS 0.000773170 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02509 0.00033 0.00092 0.00226 0.00404 Eigenvalues --- 0.00491 0.00551 0.00593 0.00639 0.00682 Eigenvalues --- 0.00697 0.00902 0.00954 0.01053 0.01117 Eigenvalues --- 0.01209 0.01353 0.01390 0.01428 0.01584 Eigenvalues --- 0.01720 0.02009 0.02203 0.02230 0.02481 Eigenvalues --- 0.03019 0.03252 0.03484 0.03724 0.04344 Eigenvalues --- 0.04940 0.05053 0.05158 0.05286 0.05465 Eigenvalues --- 0.06029 0.06429 0.07534 0.08404 0.11699 Eigenvalues --- 0.13936 0.15816 0.18215 0.22937 0.23407 Eigenvalues --- 0.24400 0.25493 0.25770 0.26785 0.27354 Eigenvalues --- 0.28596 0.31589 0.32321 0.33035 0.33742 Eigenvalues --- 0.35400 0.36239 0.38113 0.40899 0.45429 Eigenvalues --- 0.62604 1.16370 1.17483 Eigenvectors required to have negative eigenvalues: R5 R19 R21 R20 R8 1 0.33411 0.30809 0.21850 0.20259 0.19613 R6 R12 D128 D177 D4 1 0.19605 0.16597 0.12812 -0.12506 0.12161 RFO step: Lambda0=3.755477592D-04 Lambda=-6.11121108D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.572 Iteration 1 RMS(Cart)= 0.01502557 RMS(Int)= 0.00031513 Iteration 2 RMS(Cart)= 0.00016196 RMS(Int)= 0.00022143 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00022143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08294 -0.00052 0.00000 -0.00030 -0.00017 2.08277 R2 2.63499 -0.00191 0.00000 -0.00056 -0.00052 2.63447 R3 2.81524 -0.00022 0.00000 0.00022 0.00008 2.81532 R4 4.93382 0.00308 0.00000 0.09205 0.09175 5.02556 R5 4.03941 0.00135 0.00000 0.00174 0.00201 4.04141 R6 4.75841 -0.00088 0.00000 -0.06581 -0.06600 4.69241 R7 5.18272 0.00154 0.00000 0.09105 0.09109 5.27381 R8 4.70059 0.00145 0.00000 0.02791 0.02766 4.72825 R9 2.07772 0.00110 0.00000 0.00145 0.00145 2.07916 R10 2.63942 0.00419 0.00000 0.00184 0.00190 2.64132 R11 5.04193 0.00111 0.00000 0.05949 0.05943 5.10136 R12 5.20129 -0.00180 0.00000 -0.04747 -0.04742 5.15387 R13 2.07772 0.00086 0.00000 0.00151 0.00151 2.07923 R14 2.63506 -0.00497 0.00000 -0.00361 -0.00406 2.63101 R15 5.19688 -0.00054 0.00000 0.02733 0.02728 5.22415 R16 2.08296 -0.00029 0.00000 -0.00009 -0.00022 2.08275 R17 2.81528 -0.00063 0.00000 -0.00163 -0.00161 2.81367 R18 5.03421 0.00132 0.00000 0.06002 0.05959 5.09380 R19 4.27809 0.00025 0.00000 -0.05652 -0.05601 4.22209 R20 5.05559 -0.00228 0.00000 -0.14454 -0.14502 4.91057 R21 5.06210 -0.00066 0.00000 -0.07187 -0.07183 4.99027 R22 2.87631 -0.00077 0.00000 0.00054 0.00028 2.87659 R23 2.12818 0.00014 0.00000 -0.00045 -0.00045 2.12774 R24 2.12386 -0.00135 0.00000 -0.00175 -0.00193 2.12193 R25 5.10352 0.00080 0.00000 0.01460 0.01479 5.11832 R26 2.12430 -0.00157 0.00000 -0.00231 -0.00265 2.12165 R27 2.12818 0.00021 0.00000 -0.00007 -0.00007 2.12810 R28 5.17055 0.00015 0.00000 -0.00435 -0.00410 5.16645 R29 5.03634 0.00037 0.00000 0.02301 0.02311 5.05945 R30 5.09433 -0.00029 0.00000 0.01227 0.01242 5.10675 R31 2.30650 0.00226 0.00000 0.00054 0.00054 2.30705 R32 2.66368 -0.00124 0.00000 -0.00150 -0.00188 2.66179 R33 2.81242 0.00134 0.00000 0.00252 0.00309 2.81551 R34 2.66388 0.00069 0.00000 0.00104 0.00065 2.66453 R35 2.66476 -0.00410 0.00000 -0.00358 -0.00290 2.66187 R36 2.06446 0.00042 0.00000 0.00045 0.00063 2.06510 R37 2.81219 -0.00083 0.00000 -0.00106 -0.00031 2.81188 R38 2.30646 0.00253 0.00000 0.00064 0.00064 2.30711 R39 2.06461 -0.00060 0.00000 -0.00129 -0.00099 2.06362 A1 2.10290 -0.00063 0.00000 -0.00787 -0.00781 2.09509 A2 2.02224 0.00118 0.00000 0.00898 0.00902 2.03125 A3 1.35384 0.00042 0.00000 0.01600 0.01605 1.36989 A4 2.08909 -0.00025 0.00000 0.00090 0.00078 2.08987 A5 2.18584 -0.00057 0.00000 -0.01376 -0.01391 2.17193 A6 2.24506 -0.00015 0.00000 -0.00491 -0.00500 2.24006 A7 1.49189 -0.00009 0.00000 -0.00298 -0.00292 1.48897 A8 0.90705 -0.00002 0.00000 -0.00342 -0.00358 0.90347 A9 2.10788 -0.00023 0.00000 -0.00176 -0.00175 2.10613 A10 2.06140 -0.00050 0.00000 0.00048 0.00058 2.06197 A11 2.10132 0.00073 0.00000 0.00127 0.00116 2.10248 A12 1.54653 -0.00048 0.00000 -0.00533 -0.00517 1.54135 A13 2.07352 -0.00007 0.00000 -0.00376 -0.00388 2.06965 A14 1.75683 -0.00068 0.00000 -0.01120 -0.01121 1.74561 A15 1.61068 -0.00120 0.00000 -0.01106 -0.01097 1.59970 A16 2.10132 -0.00011 0.00000 -0.00165 -0.00165 2.09967 A17 2.06150 0.00016 0.00000 0.00165 0.00156 2.06306 A18 1.71123 -0.00038 0.00000 0.00794 0.00781 1.71904 A19 2.10777 -0.00003 0.00000 0.00045 0.00053 2.10829 A20 1.60202 -0.00053 0.00000 -0.01848 -0.01830 1.58373 A21 2.10289 -0.00095 0.00000 -0.00653 -0.00679 2.09610 A22 2.08909 0.00032 0.00000 0.00168 0.00167 2.09077 A23 1.72620 -0.00040 0.00000 -0.01578 -0.01582 1.71038 A24 2.13791 -0.00023 0.00000 0.00093 0.00087 2.13877 A25 2.02197 0.00095 0.00000 0.00895 0.00915 2.03112 A26 1.51794 -0.00098 0.00000 -0.01546 -0.01546 1.50247 A27 1.47364 -0.00012 0.00000 -0.01379 -0.01375 1.45989 A28 2.18026 -0.00019 0.00000 0.01202 0.01173 2.19199 A29 1.42322 -0.00006 0.00000 0.00626 0.00630 1.42951 A30 0.86917 -0.00024 0.00000 0.00853 0.00823 0.87740 A31 1.98113 0.00006 0.00000 0.00111 0.00107 1.98220 A32 1.87306 0.00013 0.00000 0.00451 0.00447 1.87753 A33 1.92377 -0.00012 0.00000 -0.00398 -0.00383 1.91993 A34 1.90499 0.00021 0.00000 0.00217 0.00216 1.90715 A35 1.92116 -0.00035 0.00000 -0.00324 -0.00337 1.91779 A36 1.58768 -0.00063 0.00000 -0.00810 -0.00799 1.57969 A37 1.85474 0.00009 0.00000 -0.00037 -0.00033 1.85441 A38 2.73591 0.00049 0.00000 0.00456 0.00444 2.74036 A39 1.98124 0.00043 0.00000 0.00077 0.00088 1.98212 A40 1.92384 -0.00016 0.00000 -0.00392 -0.00372 1.92012 A41 1.87272 0.00000 0.00000 0.00458 0.00444 1.87716 A42 1.92107 -0.00037 0.00000 -0.00187 -0.00216 1.91891 A43 1.90486 0.00001 0.00000 0.00110 0.00093 1.90579 A44 1.51221 -0.00002 0.00000 0.00741 0.00748 1.51969 A45 1.85513 0.00007 0.00000 -0.00050 -0.00021 1.85491 A46 2.81650 0.00007 0.00000 -0.01285 -0.01287 2.80364 A47 1.79958 0.00027 0.00000 0.01202 0.01206 1.81164 A48 2.01134 0.00032 0.00000 0.01234 0.01223 2.02358 A49 0.82583 -0.00085 0.00000 -0.01519 -0.01493 0.81090 A50 1.44040 0.00028 0.00000 0.01274 0.01289 1.45329 A51 2.38220 -0.00002 0.00000 0.00358 0.00364 2.38584 A52 1.79355 0.00064 0.00000 0.02173 0.02169 1.81524 A53 1.55857 0.00080 0.00000 0.01835 0.01817 1.57674 A54 2.02641 0.00011 0.00000 0.00168 0.00132 2.02774 A55 2.35341 0.00030 0.00000 -0.00131 -0.00131 2.35210 A56 1.90335 -0.00041 0.00000 -0.00037 -0.00001 1.90334 A57 1.88348 -0.00044 0.00000 -0.00034 -0.00050 1.88297 A58 0.90565 -0.00049 0.00000 -0.00544 -0.00549 0.90016 A59 1.87728 0.00052 0.00000 0.00180 0.00169 1.87897 A60 0.84929 -0.00054 0.00000 0.00130 0.00123 0.85052 A61 0.87483 0.00000 0.00000 -0.00126 -0.00126 0.87356 A62 1.00571 -0.00001 0.00000 -0.00240 -0.00234 1.00338 A63 2.33429 0.00025 0.00000 -0.00165 -0.00175 2.33254 A64 1.38195 -0.00074 0.00000 -0.02623 -0.02608 1.35586 A65 0.95002 -0.00037 0.00000 0.00371 0.00357 0.95359 A66 1.35449 -0.00069 0.00000 0.00173 0.00158 1.35606 A67 1.59098 0.00048 0.00000 -0.00291 -0.00296 1.58801 A68 2.20582 -0.00143 0.00000 -0.02943 -0.02953 2.17629 A69 2.14764 0.00041 0.00000 0.03765 0.03752 2.18516 A70 1.57518 0.00040 0.00000 0.00181 0.00171 1.57689 A71 1.48280 -0.00099 0.00000 -0.03910 -0.03896 1.44384 A72 2.44820 -0.00003 0.00000 0.02811 0.02776 2.47596 A73 1.69576 0.00022 0.00000 0.00354 0.00333 1.69909 A74 1.08612 -0.00060 0.00000 -0.03683 -0.03660 1.04951 A75 1.86720 0.00034 0.00000 -0.00021 -0.00040 1.86680 A76 2.10236 -0.00046 0.00000 -0.00068 -0.00004 2.10232 A77 2.19827 0.00034 0.00000 0.00438 0.00387 2.20215 A78 1.51038 0.00119 0.00000 0.02196 0.02182 1.53220 A79 1.35773 -0.00110 0.00000 -0.04035 -0.04013 1.31761 A80 1.82147 0.00020 0.00000 0.02113 0.02116 1.84264 A81 1.97986 0.00023 0.00000 0.01483 0.01461 1.99448 A82 1.77715 0.00030 0.00000 0.02042 0.02039 1.79754 A83 1.90337 -0.00020 0.00000 -0.00027 0.00021 1.90358 A84 2.02623 -0.00018 0.00000 -0.00019 -0.00071 2.02553 A85 2.35358 0.00038 0.00000 0.00047 0.00050 2.35408 A86 0.88274 -0.00045 0.00000 -0.00031 -0.00048 0.88226 A87 1.86226 0.00045 0.00000 0.00509 0.00491 1.86718 A88 0.83895 0.00013 0.00000 0.00843 0.00840 0.84735 A89 0.96283 0.00001 0.00000 0.00702 0.00703 0.96986 A90 2.27915 0.00046 0.00000 0.01220 0.01209 2.29124 A91 1.39572 0.00003 0.00000 0.03312 0.03302 1.42874 A92 1.47340 -0.00083 0.00000 -0.04757 -0.04749 1.42591 A93 1.60634 0.00025 0.00000 -0.00065 -0.00077 1.60556 A94 2.10680 0.00052 0.00000 0.04511 0.04502 2.15182 A95 1.49118 -0.00117 0.00000 -0.05284 -0.05262 1.43856 A96 1.77510 -0.00003 0.00000 -0.00565 -0.00587 1.76923 A97 2.35793 0.00006 0.00000 0.04071 0.04050 2.39843 A98 1.08297 -0.00085 0.00000 -0.05052 -0.05003 1.03295 A99 1.86725 0.00070 0.00000 0.00105 0.00051 1.86777 A100 2.19877 -0.00023 0.00000 0.00319 0.00265 2.20142 A101 2.10140 -0.00025 0.00000 0.00393 0.00478 2.10617 D1 -0.02427 -0.00089 0.00000 -0.00296 -0.00287 -0.02714 D2 2.94818 -0.00084 0.00000 -0.00291 -0.00285 2.94533 D3 2.71093 0.00023 0.00000 0.00477 0.00482 2.71575 D4 -0.59980 0.00028 0.00000 0.00481 0.00484 -0.59497 D5 -1.70537 -0.00059 0.00000 -0.00996 -0.00989 -1.71526 D6 1.26708 -0.00055 0.00000 -0.00991 -0.00987 1.25721 D7 -2.95507 0.00036 0.00000 -0.00536 -0.00540 -2.96047 D8 1.22174 -0.00003 0.00000 -0.01189 -0.01190 1.20984 D9 -0.79089 -0.00014 0.00000 -0.01189 -0.01199 -0.80288 D10 0.57477 -0.00031 0.00000 -0.00903 -0.00909 0.56568 D11 -1.53160 -0.00070 0.00000 -0.01555 -0.01559 -1.54719 D12 2.73895 -0.00082 0.00000 -0.01556 -0.01568 2.72327 D13 -1.11973 0.00056 0.00000 0.00477 0.00478 -1.11496 D14 3.05708 0.00017 0.00000 -0.00176 -0.00172 3.05536 D15 1.04444 0.00005 0.00000 -0.00176 -0.00181 1.04263 D16 -1.66630 0.00053 0.00000 0.00920 0.00927 -1.65703 D17 2.51050 0.00013 0.00000 0.00267 0.00277 2.51328 D18 0.49787 0.00002 0.00000 0.00267 0.00268 0.50055 D19 -2.60503 0.00007 0.00000 0.01569 0.01573 -2.58931 D20 1.45223 -0.00050 0.00000 -0.00387 -0.00391 1.44832 D21 -1.88713 0.00012 0.00000 0.01146 0.01151 -1.87562 D22 2.17013 -0.00044 0.00000 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0.01295 0.01269 -2.59609 D78 2.60286 -0.00055 0.00000 0.01398 0.01398 2.61685 D79 0.41266 -0.00065 0.00000 -0.00811 -0.00827 0.40439 D80 -1.59103 -0.00017 0.00000 0.01741 0.01747 -1.57356 D81 2.50195 -0.00028 0.00000 -0.00468 -0.00478 2.49717 D82 -2.19208 0.00012 0.00000 0.00910 0.00905 -2.18303 D83 1.90090 0.00001 0.00000 -0.01298 -0.01320 1.88770 D84 2.53275 0.00022 0.00000 0.00246 0.00219 2.53494 D85 0.93437 0.00075 0.00000 0.01417 0.01412 0.94849 D86 -0.00098 -0.00002 0.00000 0.00462 0.00460 0.00362 D87 2.16472 -0.00020 0.00000 -0.00142 -0.00131 2.16342 D88 -2.08881 -0.00031 0.00000 -0.00245 -0.00225 -2.09106 D89 0.87615 -0.00018 0.00000 -0.01325 -0.01317 0.86298 D90 2.08729 0.00032 0.00000 0.01257 0.01251 2.09980 D91 -2.03019 0.00015 0.00000 0.00653 0.00660 -2.02359 D92 -0.00053 0.00003 0.00000 0.00550 0.00565 0.00511 D93 2.96443 0.00017 0.00000 -0.00530 -0.00527 2.95916 D94 -2.16657 0.00036 0.00000 0.01154 0.01144 -2.15513 D95 -0.00087 0.00018 0.00000 0.00551 0.00553 0.00466 D96 2.02879 0.00007 0.00000 0.00448 0.00458 2.03337 D97 -1.28944 0.00021 0.00000 -0.00633 -0.00633 -1.29577 D98 -0.84728 0.00009 0.00000 0.01388 0.01383 -0.83345 D99 1.31843 -0.00009 0.00000 0.00784 0.00792 1.32634 D100 -2.93511 -0.00020 0.00000 0.00681 0.00697 -2.92814 D101 0.02985 -0.00007 0.00000 -0.00399 -0.00395 0.02591 D102 2.62664 -0.00017 0.00000 0.00289 0.00282 2.62946 D103 1.53463 0.00035 0.00000 0.00277 0.00273 1.53735 D104 1.87194 0.00084 0.00000 0.01805 0.01827 1.89020 D105 -0.05785 0.00004 0.00000 0.00768 0.00761 -0.05023 D106 -2.25847 -0.00032 0.00000 0.00116 0.00110 -2.25737 D107 -0.00054 -0.00022 0.00000 0.01198 0.01192 0.01138 D108 -1.09256 0.00030 0.00000 0.01186 0.01183 -1.08073 D109 -0.75525 0.00079 0.00000 0.02715 0.02737 -0.72788 D110 -2.68503 -0.00001 0.00000 0.01678 0.01672 -2.66832 D111 1.39753 -0.00036 0.00000 0.01026 0.01020 1.40773 D112 -2.63108 -0.00026 0.00000 -0.00550 -0.00553 -2.63661 D113 -0.05722 0.00003 0.00000 0.00741 0.00737 -0.04986 D114 -1.99749 -0.00111 0.00000 -0.00552 -0.00554 -2.00302 D115 2.14081 -0.00020 0.00000 0.01138 0.01190 2.15271 D116 -0.03605 0.00007 0.00000 -0.01888 -0.01886 -0.05491 D117 2.53781 0.00037 0.00000 -0.00598 -0.00597 2.53185 D118 0.59755 -0.00078 0.00000 -0.01891 -0.01887 0.57868 D119 -1.54734 0.00014 0.00000 -0.00200 -0.00143 -1.54878 D120 -1.05146 0.00018 0.00000 0.02015 0.02001 -1.03145 D121 -1.27605 0.00003 0.00000 0.01813 0.01798 -1.25807 D122 -1.34450 0.00056 0.00000 0.02519 0.02494 -1.31956 D123 3.12548 -0.00056 0.00000 -0.00851 -0.00876 3.11673 D124 -0.01444 -0.00038 0.00000 -0.00769 -0.00779 -0.02223 D125 1.37593 -0.00056 0.00000 -0.01540 -0.01533 1.36059 D126 0.97335 -0.00059 0.00000 -0.03706 -0.03772 0.93563 D127 -3.13084 0.00038 0.00000 0.00360 0.00385 -3.12698 D128 -0.45890 0.00092 0.00000 0.01146 0.01145 -0.44745 D129 -1.76778 -0.00078 0.00000 -0.01644 -0.01655 -1.78433 D130 -2.17036 -0.00081 0.00000 -0.03810 -0.03894 -2.20929 D131 0.00865 0.00016 0.00000 0.00257 0.00263 0.01128 D132 2.68058 0.00070 0.00000 0.01042 0.01023 2.69081 D133 1.33793 -0.00024 0.00000 -0.02515 -0.02490 1.31304 D134 1.10849 0.00013 0.00000 -0.02955 -0.02927 1.07923 D135 0.01467 0.00047 0.00000 0.00977 0.00988 0.02455 D136 -3.12478 0.00056 0.00000 0.00917 0.00945 -3.11533 D137 0.05047 -0.00007 0.00000 -0.00457 -0.00466 0.04581 D138 0.08094 0.00021 0.00000 -0.00321 -0.00331 0.07763 D139 -0.47383 0.00018 0.00000 -0.00184 -0.00174 -0.47557 D140 -0.85804 0.00039 0.00000 -0.00316 -0.00295 -0.86099 D141 1.67359 0.00101 0.00000 0.04656 0.04652 1.72010 D142 -1.97204 0.00144 0.00000 0.06399 0.06406 -1.90798 D143 0.06850 -0.00064 0.00000 -0.01074 -0.01084 0.05766 D144 0.09897 -0.00036 0.00000 -0.00938 -0.00949 0.08948 D145 -0.45580 -0.00039 0.00000 -0.00801 -0.00792 -0.46372 D146 -0.84000 -0.00018 0.00000 -0.00933 -0.00913 -0.84914 D147 1.69162 0.00044 0.00000 0.04039 0.04033 1.73195 D148 -1.95400 0.00087 0.00000 0.05782 0.05787 -1.89613 D149 -0.39349 0.00008 0.00000 -0.01074 -0.01075 -0.40424 D150 -0.36302 0.00036 0.00000 -0.00938 -0.00941 -0.37242 D151 -0.91779 0.00033 0.00000 -0.00801 -0.00783 -0.92562 D152 -1.30199 0.00054 0.00000 -0.00932 -0.00904 -1.31104 D153 1.22963 0.00115 0.00000 0.04039 0.04042 1.27005 D154 -2.41599 0.00159 0.00000 0.05782 0.05796 -2.35803 D155 0.55649 -0.00028 0.00000 -0.00696 -0.00713 0.54936 D156 0.58696 0.00000 0.00000 -0.00560 -0.00578 0.58118 D157 0.03218 -0.00003 0.00000 -0.00423 -0.00421 0.02798 D158 -0.35202 0.00018 0.00000 -0.00555 -0.00542 -0.35744 D159 2.17960 0.00079 0.00000 0.04417 0.04405 2.22365 D160 -1.46602 0.00123 0.00000 0.06160 0.06159 -1.40443 D161 0.96182 -0.00056 0.00000 -0.00938 -0.00957 0.95226 D162 0.99230 -0.00028 0.00000 -0.00802 -0.00822 0.98408 D163 0.43752 -0.00031 0.00000 -0.00665 -0.00665 0.43087 D164 0.05332 -0.00010 0.00000 -0.00797 -0.00786 0.04546 D165 2.58494 0.00051 0.00000 0.04175 0.04161 2.62655 D166 -1.06068 0.00095 0.00000 0.05918 0.05915 -1.00153 D167 -1.62275 -0.00094 0.00000 -0.04780 -0.04784 -1.67060 D168 -1.59228 -0.00066 0.00000 -0.04645 -0.04650 -1.63878 D169 -2.14706 -0.00069 0.00000 -0.04508 -0.04493 -2.19198 D170 -2.53126 -0.00048 0.00000 -0.04639 -0.04614 -2.57740 D171 0.00037 0.00013 0.00000 0.00332 0.00333 0.00369 D172 2.63793 0.00057 0.00000 0.02076 0.02087 2.65880 D173 2.02170 -0.00124 0.00000 -0.05435 -0.05454 1.96716 D174 2.05218 -0.00096 0.00000 -0.05299 -0.05319 1.99898 D175 1.49740 -0.00099 0.00000 -0.05162 -0.05162 1.44578 D176 1.11320 -0.00078 0.00000 -0.05294 -0.05283 1.06037 D177 -2.63836 -0.00016 0.00000 -0.00322 -0.00337 -2.64173 D178 -0.00080 0.00027 0.00000 0.01421 0.01418 0.01338 D179 0.82160 -0.00080 0.00000 0.00415 0.00463 0.82623 D180 0.35788 -0.00028 0.00000 0.00331 0.00353 0.36140 D181 0.78364 -0.00025 0.00000 0.02121 0.02236 0.80600 D182 -1.43951 -0.00131 0.00000 -0.01691 -0.01682 -1.45633 D183 2.17234 -0.00170 0.00000 -0.03297 -0.03256 2.13978 D184 2.25185 0.00013 0.00000 0.01288 0.01319 2.26504 D185 1.78813 0.00065 0.00000 0.01204 0.01209 1.80022 D186 2.21389 0.00068 0.00000 0.02993 0.03092 2.24481 D187 -0.00926 -0.00038 0.00000 -0.00818 -0.00825 -0.01751 D188 -2.68059 -0.00077 0.00000 -0.02425 -0.02400 -2.70459 D189 -0.89246 0.00001 0.00000 0.01364 0.01374 -0.87872 D190 -1.35618 0.00053 0.00000 0.01280 0.01264 -1.34355 D191 -0.93042 0.00057 0.00000 0.03070 0.03147 -0.89895 D192 3.12961 -0.00050 0.00000 -0.00742 -0.00771 3.12191 D193 0.45828 -0.00089 0.00000 -0.02348 -0.02345 0.43484 Item Value Threshold Converged? Maximum Force 0.004974 0.000450 NO RMS Force 0.000773 0.000300 NO Maximum Displacement 0.129637 0.001800 NO RMS Displacement 0.015034 0.001200 NO Predicted change in Energy=-2.825625D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.446878 -0.462229 -2.658862 2 1 0 -0.446914 -0.873094 -3.681571 3 6 0 -1.630515 0.016392 -2.099000 4 1 0 -2.566525 0.012899 -2.677285 5 6 0 -1.643577 0.304556 -0.731360 6 1 0 -2.591585 0.530591 -0.220664 7 6 0 -0.473304 0.101642 -0.004931 8 1 0 -0.493482 0.136040 1.096488 9 6 0 0.863901 0.017761 -2.138312 10 6 0 0.847936 0.336608 -0.649939 11 1 0 1.139338 0.945301 -2.714130 12 1 0 1.664639 -0.738053 -2.358356 13 1 0 1.643443 -0.254988 -0.122971 14 1 0 1.110505 1.421524 -0.500889 15 8 0 -2.354797 -2.977456 -3.039950 16 6 0 -1.767382 -2.678269 -2.012394 17 8 0 -2.552771 -2.609242 -0.845156 18 6 0 -0.354398 -2.355048 -1.667701 19 6 0 -1.701249 -2.286285 0.231290 20 6 0 -0.315481 -2.109825 -0.281158 21 1 0 0.466489 -2.739632 -2.277994 22 8 0 -2.228890 -2.216082 1.330010 23 1 0 0.544430 -2.258915 0.375222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102154 0.000000 3 C 1.394102 2.167171 0.000000 4 H 2.172323 2.507255 1.100246 0.000000 5 C 2.394851 3.394496 1.397729 2.173366 0.000000 6 H 3.395625 4.306718 2.171681 2.510701 1.100282 7 C 2.713300 3.803746 2.394061 3.395721 1.392269 8 H 3.802993 4.883684 3.393862 4.307439 2.166137 9 C 1.489801 2.212128 2.494726 3.472512 2.889500 10 C 2.520011 3.511525 2.888777 3.984151 2.493049 11 H 2.121386 2.599749 2.985522 3.821537 3.476571 12 H 2.150555 2.495554 3.390353 4.309106 3.831246 13 H 3.292892 4.173162 3.833685 4.931543 3.389356 14 H 3.260494 4.219901 3.470093 4.499053 2.980890 15 O 3.179897 2.912050 3.220729 3.019699 4.075171 16 C 2.659414 2.790778 2.699524 2.884978 3.248633 17 O 3.511976 3.936254 3.052316 3.198830 3.054473 18 C 2.138625 2.502083 2.727310 3.394104 3.100356 19 C 3.640550 4.345221 3.276824 3.807198 2.764504 20 C 2.895740 3.620716 3.091061 3.913384 2.792088 21 H 2.483116 2.507648 3.467727 4.115220 4.013918 22 O 4.707724 5.485891 4.135227 4.597909 3.308392 23 H 3.662846 4.400095 4.003646 4.914975 3.547293 6 7 8 9 10 6 H 0.000000 7 C 2.172015 0.000000 8 H 2.508504 1.102142 0.000000 9 C 3.985066 2.519219 3.510044 0.000000 10 C 3.471629 1.488932 2.211253 1.522225 0.000000 11 H 4.506566 3.263760 4.223958 1.125950 2.171706 12 H 4.928958 3.288540 4.166230 1.122878 2.177289 13 H 4.308380 2.149823 2.491272 2.177998 1.122726 14 H 3.818083 2.120499 2.603240 2.170833 1.126144 15 O 4.506754 4.715102 5.501679 4.488239 5.191596 16 C 3.766481 3.665029 4.382727 3.769361 4.217303 17 O 3.201570 3.518388 3.942997 4.499672 4.503438 18 C 3.927573 2.968883 3.723655 2.708496 3.118727 19 C 2.988603 2.695523 2.841642 4.183735 3.762244 20 C 3.486559 2.234232 2.640739 3.060488 2.733967 21 H 4.927350 3.758039 4.536316 2.789384 3.501331 22 O 3.174956 3.199374 2.932345 5.156032 4.461310 23 H 4.239223 2.598563 2.708006 3.406342 2.807101 11 12 13 14 15 11 H 0.000000 12 H 1.798944 0.000000 13 H 2.899814 2.287082 0.000000 14 H 2.264080 2.901900 1.799316 0.000000 15 O 5.263379 4.651382 5.648585 6.148672 0.000000 16 C 4.698054 3.957637 4.590853 5.232129 1.220836 17 O 5.455227 4.855684 4.865416 5.457581 2.234254 18 C 3.770751 2.677347 3.284480 4.215434 2.504407 19 C 5.214171 4.520231 3.929203 4.710616 3.406736 20 C 4.167691 3.180784 2.702374 3.814727 3.538718 21 H 3.771163 2.334168 3.493251 4.570348 2.932028 22 O 6.139574 5.563109 4.577337 5.266491 4.437577 23 H 4.490547 3.322700 2.339177 3.825395 4.537093 16 17 18 19 20 16 C 0.000000 17 O 1.408561 0.000000 18 C 1.489902 2.360940 0.000000 19 C 2.278627 1.410009 2.329142 0.000000 20 C 2.329875 2.360715 1.408599 1.487983 0.000000 21 H 2.250441 3.344541 1.092803 3.346807 2.235059 22 O 3.405623 2.234015 3.538263 1.220869 2.503655 23 H 3.349782 3.347343 2.233980 2.250454 1.092022 21 22 23 21 H 0.000000 22 O 4.533968 0.000000 23 H 2.697540 2.933387 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 -1.198087 -1.367467 0.256742 2 1 0 -1.031211 -2.444798 0.094712 3 6 0 -0.699656 -0.748565 1.402187 4 1 0 -0.159839 -1.329931 2.164520 5 6 0 -0.720449 0.647850 1.459102 6 1 0 -0.196197 1.178373 2.268005 7 6 0 -1.241201 1.343082 0.371037 8 1 0 -1.105013 2.434186 0.295804 9 6 0 -2.345339 -0.758206 -0.472724 10 6 0 -2.370707 0.762347 -0.406062 11 1 0 -3.291784 -1.165910 -0.019092 12 1 0 -2.340773 -1.093430 -1.544386 13 1 0 -2.383808 1.191027 -1.443644 14 1 0 -3.327711 1.095480 0.085231 15 8 0 1.869651 -2.189848 0.100472 16 6 0 1.400208 -1.119798 -0.253163 17 8 0 2.022496 0.033165 0.264021 18 6 0 0.278339 -0.709146 -1.143434 19 6 0 1.368440 1.158470 -0.278220 20 6 0 0.257775 0.699251 -1.155509 21 1 0 -0.058217 -1.366071 -1.949286 22 8 0 1.811225 2.247086 0.052501 23 1 0 -0.108355 1.330940 -1.967561 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2404986 0.9178158 0.6905371 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.5687007702 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.479320756273E-01 A.U. after 14 cycles Convg = 0.5673D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002240967 0.003112240 -0.002259194 2 1 -0.000176925 0.001224097 -0.001144596 3 6 0.002174082 -0.000358088 -0.002314089 4 1 -0.000539964 -0.000259515 -0.000043786 5 6 0.003135865 -0.000971299 0.003600005 6 1 -0.000425737 -0.000484443 0.000247619 7 6 0.001695356 0.002197878 -0.001503476 8 1 -0.000066587 -0.001588108 -0.000241667 9 6 0.001606253 -0.000093218 -0.000597923 10 6 0.000961163 -0.001051666 0.000733349 11 1 -0.000226699 0.000299481 0.000235668 12 1 -0.000199164 -0.000085951 0.000099123 13 1 -0.000135053 -0.000133602 -0.000048056 14 1 -0.000247303 0.000185900 -0.000150146 15 8 -0.000188869 -0.000748930 -0.000946134 16 6 -0.002184924 -0.003591170 0.001003368 17 8 0.000374483 -0.001147251 -0.000403686 18 6 -0.002844252 -0.001925798 0.007090297 19 6 0.000785079 -0.001111324 0.000534036 20 6 -0.005948814 -0.003502840 -0.003620045 21 1 0.000597288 0.003960335 -0.000857805 22 8 -0.000345320 -0.000406982 0.001161114 23 1 -0.000040928 0.006480253 -0.000573977 ------------------------------------------------------------------- Cartesian Forces: Max 0.007090297 RMS 0.002026650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002083894 RMS 0.000433805 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02486 0.00034 0.00093 0.00226 0.00393 Eigenvalues --- 0.00496 0.00549 0.00586 0.00642 0.00682 Eigenvalues --- 0.00697 0.00906 0.00952 0.01053 0.01114 Eigenvalues --- 0.01209 0.01352 0.01391 0.01428 0.01587 Eigenvalues --- 0.01720 0.02008 0.02203 0.02230 0.02481 Eigenvalues --- 0.03017 0.03250 0.03484 0.03723 0.04343 Eigenvalues --- 0.04938 0.05052 0.05157 0.05285 0.05464 Eigenvalues --- 0.06028 0.06427 0.07532 0.08402 0.11696 Eigenvalues --- 0.13931 0.15813 0.18212 0.22932 0.23402 Eigenvalues --- 0.24396 0.25486 0.25763 0.26777 0.27343 Eigenvalues --- 0.28590 0.31585 0.32317 0.33034 0.33740 Eigenvalues --- 0.35398 0.36238 0.38109 0.40891 0.45421 Eigenvalues --- 0.62600 1.16369 1.17483 Eigenvectors required to have negative eigenvalues: R5 R19 R21 R8 R20 1 0.33434 0.30500 0.21491 0.19808 0.19419 R6 R12 D128 D177 D4 1 0.19271 0.16454 0.12804 -0.12653 0.12254 RFO step: Lambda0=1.198131332D-04 Lambda=-3.86013684D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.626 Iteration 1 RMS(Cart)= 0.01508981 RMS(Int)= 0.00033936 Iteration 2 RMS(Cart)= 0.00017146 RMS(Int)= 0.00023902 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00023902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08277 -0.00027 0.00000 0.00005 0.00016 2.08293 R2 2.63447 -0.00090 0.00000 -0.00127 -0.00129 2.63319 R3 2.81532 -0.00009 0.00000 0.00010 -0.00006 2.81526 R4 5.02556 0.00193 0.00000 0.09316 0.09285 5.11841 R5 4.04141 0.00088 0.00000 0.01098 0.01118 4.05259 R6 4.69241 -0.00065 0.00000 -0.05773 -0.05792 4.63449 R7 5.27381 0.00120 0.00000 0.09627 0.09635 5.37016 R8 4.72825 0.00096 0.00000 0.03436 0.03414 4.76239 R9 2.07916 0.00048 0.00000 0.00067 0.00067 2.07984 R10 2.64132 0.00197 0.00000 0.00075 0.00080 2.64212 R11 5.10136 0.00092 0.00000 0.07300 0.07287 5.17423 R12 5.15387 -0.00091 0.00000 -0.03271 -0.03257 5.12130 R13 2.07923 0.00038 0.00000 0.00067 0.00067 2.07990 R14 2.63101 -0.00208 0.00000 -0.00153 -0.00202 2.62899 R15 5.22415 0.00003 0.00000 0.04280 0.04271 5.26686 R16 2.08275 -0.00011 0.00000 -0.00020 -0.00037 2.08238 R17 2.81367 -0.00031 0.00000 -0.00013 -0.00014 2.81353 R18 5.09380 0.00091 0.00000 0.06584 0.06538 5.15918 R19 4.22209 0.00004 0.00000 -0.04970 -0.04920 4.17289 R20 4.91057 -0.00172 0.00000 -0.14138 -0.14183 4.76874 R21 4.99027 -0.00051 0.00000 -0.06212 -0.06197 4.92830 R22 2.87659 -0.00030 0.00000 0.00016 -0.00010 2.87649 R23 2.12774 0.00007 0.00000 -0.00018 -0.00018 2.12755 R24 2.12193 -0.00054 0.00000 -0.00060 -0.00079 2.12114 R25 5.11832 0.00054 0.00000 0.01440 0.01460 5.13292 R26 2.12165 -0.00063 0.00000 -0.00093 -0.00137 2.12027 R27 2.12810 0.00010 0.00000 -0.00010 -0.00010 2.12800 R28 5.16645 0.00016 0.00000 -0.00256 -0.00230 5.16415 R29 5.05945 0.00034 0.00000 0.02280 0.02291 5.08237 R30 5.10675 0.00000 0.00000 0.01686 0.01703 5.12378 R31 2.30705 0.00107 0.00000 0.00000 0.00000 2.30705 R32 2.66179 -0.00051 0.00000 -0.00040 -0.00078 2.66102 R33 2.81551 0.00046 0.00000 0.00063 0.00114 2.81665 R34 2.66453 0.00035 0.00000 -0.00039 -0.00078 2.66375 R35 2.66187 -0.00193 0.00000 -0.00145 -0.00077 2.66109 R36 2.06510 0.00011 0.00000 0.00009 0.00027 2.06537 R37 2.81188 -0.00053 0.00000 0.00049 0.00129 2.81317 R38 2.30711 0.00117 0.00000 0.00002 0.00002 2.30713 R39 2.06362 -0.00033 0.00000 -0.00052 -0.00021 2.06341 A1 2.09509 -0.00031 0.00000 -0.00272 -0.00266 2.09243 A2 2.03125 0.00056 0.00000 0.00238 0.00241 2.03366 A3 1.36989 0.00027 0.00000 0.01543 0.01549 1.38538 A4 2.08987 -0.00007 0.00000 0.00227 0.00217 2.09204 A5 2.17193 -0.00040 0.00000 -0.01108 -0.01123 2.16070 A6 2.24006 -0.00019 0.00000 -0.00910 -0.00914 2.23091 A7 1.48897 -0.00009 0.00000 -0.00772 -0.00765 1.48132 A8 0.90347 -0.00011 0.00000 -0.00510 -0.00521 0.89826 A9 2.10613 -0.00011 0.00000 -0.00049 -0.00046 2.10567 A10 2.06197 -0.00022 0.00000 0.00077 0.00083 2.06280 A11 2.10248 0.00032 0.00000 -0.00043 -0.00053 2.10195 A12 1.54135 -0.00022 0.00000 -0.00280 -0.00267 1.53869 A13 2.06965 -0.00008 0.00000 -0.00338 -0.00352 2.06613 A14 1.74561 -0.00037 0.00000 -0.01006 -0.01007 1.73555 A15 1.59970 -0.00061 0.00000 -0.01015 -0.01004 1.58966 A16 2.09967 -0.00004 0.00000 -0.00089 -0.00092 2.09876 A17 2.06306 0.00007 0.00000 0.00073 0.00067 2.06373 A18 1.71904 -0.00013 0.00000 0.00627 0.00614 1.72518 A19 2.10829 -0.00002 0.00000 0.00017 0.00025 2.10854 A20 1.58373 -0.00032 0.00000 -0.01656 -0.01635 1.56737 A21 2.09610 -0.00042 0.00000 -0.00267 -0.00289 2.09322 A22 2.09077 0.00014 0.00000 0.00157 0.00156 2.09233 A23 1.71038 -0.00030 0.00000 -0.01248 -0.01248 1.69789 A24 2.13877 -0.00017 0.00000 0.00382 0.00374 2.14252 A25 2.03112 0.00047 0.00000 0.00338 0.00360 2.03472 A26 1.50247 -0.00053 0.00000 -0.00989 -0.00988 1.49259 A27 1.45989 -0.00014 0.00000 -0.01367 -0.01363 1.44626 A28 2.19199 -0.00009 0.00000 0.00867 0.00839 2.20038 A29 1.42951 0.00000 0.00000 0.00523 0.00530 1.43481 A30 0.87740 -0.00014 0.00000 0.00655 0.00625 0.88365 A31 1.98220 0.00005 0.00000 0.00072 0.00067 1.98287 A32 1.87753 0.00004 0.00000 0.00176 0.00172 1.87925 A33 1.91993 -0.00006 0.00000 -0.00165 -0.00148 1.91846 A34 1.90715 0.00011 0.00000 0.00073 0.00075 1.90790 A35 1.91779 -0.00019 0.00000 -0.00149 -0.00162 1.91617 A36 1.57969 -0.00034 0.00000 -0.00756 -0.00743 1.57226 A37 1.85441 0.00005 0.00000 -0.00002 0.00001 1.85442 A38 2.74036 0.00026 0.00000 0.00499 0.00484 2.74519 A39 1.98212 0.00021 0.00000 0.00034 0.00044 1.98255 A40 1.92012 -0.00009 0.00000 -0.00125 -0.00101 1.91911 A41 1.87716 -0.00001 0.00000 0.00151 0.00138 1.87854 A42 1.91891 -0.00018 0.00000 -0.00132 -0.00163 1.91728 A43 1.90579 0.00001 0.00000 0.00050 0.00029 1.90607 A44 1.51969 0.00002 0.00000 0.00742 0.00747 1.52716 A45 1.85491 0.00005 0.00000 0.00030 0.00064 1.85555 A46 2.80364 -0.00002 0.00000 -0.01358 -0.01360 2.79004 A47 1.81164 0.00016 0.00000 0.00964 0.00974 1.82138 A48 2.02358 0.00018 0.00000 0.01340 0.01329 2.03687 A49 0.81090 -0.00047 0.00000 -0.01508 -0.01479 0.79611 A50 1.45329 0.00018 0.00000 0.01189 0.01203 1.46532 A51 2.38584 -0.00001 0.00000 0.00537 0.00543 2.39127 A52 1.81524 0.00038 0.00000 0.01867 0.01868 1.83392 A53 1.57674 0.00044 0.00000 0.02014 0.01992 1.59666 A54 2.02774 0.00010 0.00000 0.00046 0.00013 2.02787 A55 2.35210 0.00015 0.00000 -0.00047 -0.00055 2.35156 A56 1.90334 -0.00024 0.00000 0.00000 0.00041 1.90375 A57 1.88297 -0.00019 0.00000 -0.00014 -0.00036 1.88261 A58 0.90016 -0.00025 0.00000 -0.00491 -0.00494 0.89523 A59 1.87897 0.00026 0.00000 0.00019 0.00003 1.87899 A60 0.85052 -0.00028 0.00000 0.00019 0.00012 0.85065 A61 0.87356 -0.00004 0.00000 -0.00358 -0.00358 0.86998 A62 1.00338 -0.00004 0.00000 -0.00503 -0.00494 0.99844 A63 2.33254 0.00009 0.00000 -0.00394 -0.00407 2.32847 A64 1.35586 -0.00050 0.00000 -0.02583 -0.02571 1.33016 A65 0.95359 -0.00017 0.00000 0.00236 0.00223 0.95582 A66 1.35606 -0.00032 0.00000 0.00045 0.00030 1.35636 A67 1.58801 0.00024 0.00000 -0.00400 -0.00409 1.58392 A68 2.17629 -0.00087 0.00000 -0.03085 -0.03099 2.14530 A69 2.18516 0.00035 0.00000 0.03650 0.03636 2.22152 A70 1.57689 0.00020 0.00000 0.00203 0.00191 1.57880 A71 1.44384 -0.00068 0.00000 -0.04092 -0.04080 1.40305 A72 2.47596 0.00008 0.00000 0.02524 0.02480 2.50076 A73 1.69909 0.00013 0.00000 0.00507 0.00483 1.70393 A74 1.04951 -0.00049 0.00000 -0.03942 -0.03921 1.01030 A75 1.86680 0.00020 0.00000 -0.00002 -0.00018 1.86662 A76 2.10232 -0.00024 0.00000 0.00182 0.00249 2.10481 A77 2.20215 0.00017 0.00000 0.00277 0.00218 2.20433 A78 1.53220 0.00062 0.00000 0.02514 0.02496 1.55717 A79 1.31761 -0.00065 0.00000 -0.03969 -0.03943 1.27817 A80 1.84264 0.00020 0.00000 0.01839 0.01840 1.86103 A81 1.99448 0.00018 0.00000 0.01652 0.01628 2.01075 A82 1.79754 0.00021 0.00000 0.01823 0.01820 1.81575 A83 1.90358 -0.00014 0.00000 -0.00006 0.00049 1.90407 A84 2.02553 -0.00005 0.00000 0.00053 0.00000 2.02552 A85 2.35408 0.00019 0.00000 -0.00047 -0.00049 2.35359 A86 0.88226 -0.00021 0.00000 -0.00016 -0.00033 0.88192 A87 1.86718 0.00023 0.00000 0.00449 0.00432 1.87150 A88 0.84735 0.00007 0.00000 0.00615 0.00611 0.85346 A89 0.96986 0.00002 0.00000 0.00481 0.00480 0.97467 A90 2.29124 0.00027 0.00000 0.01092 0.01077 2.30200 A91 1.42874 0.00015 0.00000 0.03637 0.03629 1.46503 A92 1.42591 -0.00067 0.00000 -0.04992 -0.04985 1.37606 A93 1.60556 0.00012 0.00000 -0.00139 -0.00150 1.60407 A94 2.15182 0.00043 0.00000 0.04594 0.04586 2.19768 A95 1.43856 -0.00082 0.00000 -0.05239 -0.05214 1.38642 A96 1.76923 -0.00004 0.00000 -0.00676 -0.00697 1.76226 A97 2.39843 0.00018 0.00000 0.04150 0.04126 2.43969 A98 1.03295 -0.00067 0.00000 -0.04951 -0.04891 0.98404 A99 1.86777 0.00036 0.00000 0.00011 -0.00049 1.86728 A100 2.20142 -0.00007 0.00000 0.00347 0.00289 2.20430 A101 2.10617 -0.00013 0.00000 0.00416 0.00512 2.11129 D1 -0.02714 -0.00043 0.00000 0.00103 0.00108 -0.02606 D2 2.94533 -0.00041 0.00000 -0.00004 -0.00003 2.94531 D3 2.71575 0.00021 0.00000 0.00707 0.00713 2.72288 D4 -0.59497 0.00023 0.00000 0.00601 0.00603 -0.58894 D5 -1.71526 -0.00030 0.00000 -0.01090 -0.01081 -1.72607 D6 1.25721 -0.00027 0.00000 -0.01196 -0.01192 1.24529 D7 -2.96047 0.00019 0.00000 -0.00509 -0.00511 -2.96558 D8 1.20984 -0.00002 0.00000 -0.00769 -0.00769 1.20216 D9 -0.80288 -0.00007 0.00000 -0.00778 -0.00788 -0.81076 D10 0.56568 -0.00024 0.00000 -0.00978 -0.00984 0.55584 D11 -1.54719 -0.00045 0.00000 -0.01239 -0.01241 -1.55960 D12 2.72327 -0.00050 0.00000 -0.01248 -0.01261 2.71066 D13 -1.11496 0.00022 0.00000 -0.00161 -0.00154 -1.11650 D14 3.05536 0.00002 0.00000 -0.00422 -0.00412 3.05124 D15 1.04263 -0.00004 0.00000 -0.00431 -0.00431 1.03832 D16 -1.65703 0.00031 0.00000 0.00781 0.00788 -1.64915 D17 2.51328 0.00011 0.00000 0.00520 0.00531 2.51859 D18 0.50055 0.00006 0.00000 0.00511 0.00512 0.50567 D19 -2.58931 0.00018 0.00000 0.01915 0.01916 -2.57014 D20 1.44832 -0.00021 0.00000 0.00121 0.00113 1.44945 D21 -1.87562 0.00011 0.00000 0.00854 0.00858 -1.86704 D22 2.16200 -0.00027 0.00000 -0.00941 -0.00945 2.15255 D23 -1.02907 0.00071 0.00000 0.02820 0.02806 -1.00101 D24 -2.97271 -0.00001 0.00000 0.00191 0.00193 -2.97077 D25 0.00333 0.00005 0.00000 0.00198 0.00197 0.00530 D26 -1.29932 -0.00047 0.00000 -0.01400 -0.01381 -1.31313 D27 0.00013 -0.00002 0.00000 0.00084 0.00084 0.00097 D28 2.97616 0.00003 0.00000 0.00091 0.00088 2.97704 D29 1.67352 -0.00048 0.00000 -0.01507 -0.01491 1.65861 D30 -1.63993 0.00039 0.00000 0.01028 0.01013 -1.62979 D31 1.33611 0.00045 0.00000 0.01036 0.01017 1.34628 D32 0.03346 -0.00007 0.00000 -0.00562 -0.00561 0.02785 D33 -2.17995 0.00038 0.00000 0.01270 0.01276 -2.16719 D34 0.79609 0.00044 0.00000 0.01278 0.01280 0.80889 D35 -0.50655 -0.00008 0.00000 -0.00321 -0.00298 -0.50954 D36 1.66747 -0.00025 0.00000 -0.00170 -0.00172 1.66574 D37 0.51223 0.00023 0.00000 0.01183 0.01201 0.52424 D38 -1.53230 -0.00005 0.00000 0.00313 0.00305 -1.52925 D39 -2.50991 0.00001 0.00000 -0.00337 -0.00340 -2.51331 D40 2.61804 0.00049 0.00000 0.01016 0.01033 2.62838 D41 0.57351 0.00021 0.00000 0.00146 0.00137 0.57488 D42 1.36162 0.00001 0.00000 0.01001 0.00998 1.37160 D43 2.49372 0.00016 0.00000 0.00348 0.00357 2.49729 D44 2.36141 0.00016 0.00000 0.00280 0.00301 2.36442 D45 -2.22342 0.00024 0.00000 0.00886 0.00884 -2.21457 D46 1.67083 0.00040 0.00000 0.03259 0.03213 1.70295 D47 -2.71557 -0.00006 0.00000 0.00093 0.00092 -2.71465 D48 -1.58347 0.00010 0.00000 -0.00560 -0.00549 -1.58896 D49 -1.71578 0.00009 0.00000 -0.00628 -0.00605 -1.72183 D50 -0.01742 0.00017 0.00000 -0.00022 -0.00022 -0.01764 D51 -2.40636 0.00033 0.00000 0.02351 0.02307 -2.38330 D52 -2.94279 0.00043 0.00000 0.00141 0.00146 -2.94133 D53 0.59243 -0.00022 0.00000 -0.00595 -0.00596 0.58646 D54 -1.10565 -0.00022 0.00000 -0.01886 -0.01890 -1.12454 D55 -1.15210 -0.00022 0.00000 -0.01696 -0.01706 -1.16916 D56 0.03239 0.00049 0.00000 0.00138 0.00138 0.03377 D57 -2.71558 -0.00016 0.00000 -0.00598 -0.00604 -2.72162 D58 1.86954 -0.00017 0.00000 -0.01889 -0.01897 1.85056 D59 1.82308 -0.00016 0.00000 -0.01699 -0.01713 1.80594 D60 -0.65648 0.00019 0.00000 0.01185 0.01205 -0.64443 D61 1.26941 -0.00005 0.00000 0.00994 0.01006 1.27946 D62 -2.68905 0.00004 0.00000 0.00221 0.00217 -2.68688 D63 1.45199 0.00007 0.00000 0.00859 0.00876 1.46075 D64 -2.90532 -0.00016 0.00000 0.00668 0.00677 -2.89855 D65 -0.58059 -0.00007 0.00000 -0.00106 -0.00112 -0.58170 D66 -0.57052 0.00006 0.00000 0.00174 0.00170 -0.56883 D67 -2.72966 0.00021 0.00000 0.00417 0.00429 -2.72537 D68 1.54031 0.00021 0.00000 0.00363 0.00330 1.54361 D69 2.95049 -0.00038 0.00000 -0.00404 -0.00408 2.94641 D70 0.79135 -0.00022 0.00000 -0.00161 -0.00148 0.78987 D71 -1.22186 -0.00023 0.00000 -0.00215 -0.00247 -1.22433 D72 1.11544 0.00003 0.00000 0.00088 0.00086 1.11630 D73 -1.04369 0.00019 0.00000 0.00332 0.00345 -1.04024 D74 -3.05690 0.00018 0.00000 0.00278 0.00246 -3.05444 D75 1.57626 -0.00010 0.00000 0.00961 0.00955 1.58581 D76 -0.58288 0.00005 0.00000 0.01204 0.01215 -0.57073 D77 -2.59609 0.00004 0.00000 0.01151 0.01116 -2.58493 D78 2.61685 -0.00014 0.00000 0.02010 0.02008 2.63693 D79 0.40439 -0.00034 0.00000 -0.00430 -0.00451 0.39988 D80 -1.57356 0.00001 0.00000 0.01952 0.01964 -1.55392 D81 2.49717 -0.00019 0.00000 -0.00488 -0.00496 2.49221 D82 -2.18303 0.00012 0.00000 0.01054 0.01055 -2.17248 D83 1.88770 -0.00008 0.00000 -0.01386 -0.01405 1.87365 D84 2.53494 0.00010 0.00000 0.00173 0.00148 2.53642 D85 0.94849 0.00040 0.00000 0.01442 0.01439 0.96288 D86 0.00362 0.00003 0.00000 0.00557 0.00557 0.00919 D87 2.16342 -0.00007 0.00000 0.00317 0.00331 2.16672 D88 -2.09106 -0.00011 0.00000 0.00308 0.00332 -2.08774 D89 0.86298 -0.00010 0.00000 -0.00990 -0.00981 0.85317 D90 2.09980 0.00020 0.00000 0.00880 0.00873 2.10853 D91 -2.02359 0.00010 0.00000 0.00640 0.00647 -2.01712 D92 0.00511 0.00006 0.00000 0.00630 0.00649 0.01160 D93 2.95916 0.00007 0.00000 -0.00667 -0.00665 2.95251 D94 -2.15513 0.00021 0.00000 0.00835 0.00825 -2.14688 D95 0.00466 0.00011 0.00000 0.00595 0.00599 0.01066 D96 2.03337 0.00007 0.00000 0.00585 0.00601 2.03938 D97 -1.29577 0.00009 0.00000 -0.00712 -0.00712 -1.30290 D98 -0.83345 0.00007 0.00000 0.01066 0.01061 -0.82285 D99 1.32634 -0.00003 0.00000 0.00826 0.00835 1.33469 D100 -2.92814 -0.00007 0.00000 0.00816 0.00836 -2.91977 D101 0.02591 -0.00005 0.00000 -0.00481 -0.00477 0.02114 D102 2.62946 -0.00005 0.00000 0.00316 0.00305 2.63251 D103 1.53735 0.00022 0.00000 0.00295 0.00288 1.54023 D104 1.89020 0.00057 0.00000 0.02105 0.02131 1.91151 D105 -0.05023 0.00006 0.00000 0.00931 0.00924 -0.04099 D106 -2.25737 -0.00014 0.00000 0.00328 0.00322 -2.25415 D107 0.01138 -0.00005 0.00000 0.01489 0.01478 0.02616 D108 -1.08073 0.00021 0.00000 0.01468 0.01461 -1.06612 D109 -0.72788 0.00056 0.00000 0.03277 0.03304 -0.69484 D110 -2.66832 0.00006 0.00000 0.02104 0.02098 -2.64734 D111 1.40773 -0.00014 0.00000 0.01500 0.01496 1.42269 D112 -2.63661 -0.00016 0.00000 -0.00558 -0.00558 -2.64219 D113 -0.04986 0.00006 0.00000 0.00910 0.00906 -0.04080 D114 -2.00302 -0.00060 0.00000 -0.00389 -0.00385 -2.00687 D115 2.15271 0.00002 0.00000 0.01563 0.01618 2.16889 D116 -0.05491 -0.00006 0.00000 -0.02411 -0.02403 -0.07894 D117 2.53185 0.00015 0.00000 -0.00943 -0.00940 2.52245 D118 0.57868 -0.00050 0.00000 -0.02241 -0.02230 0.55638 D119 -1.54878 0.00011 0.00000 -0.00289 -0.00227 -1.55105 D120 -1.03145 0.00016 0.00000 0.02294 0.02283 -1.00862 D121 -1.25807 0.00011 0.00000 0.02262 0.02248 -1.23559 D122 -1.31956 0.00035 0.00000 0.02825 0.02800 -1.29156 D123 3.11673 -0.00032 0.00000 -0.00312 -0.00338 3.11334 D124 -0.02223 -0.00019 0.00000 -0.00198 -0.00211 -0.02434 D125 1.36059 -0.00035 0.00000 -0.01985 -0.01982 1.34078 D126 0.93563 -0.00051 0.00000 -0.04466 -0.04531 0.89032 D127 -3.12698 0.00024 0.00000 0.00011 0.00035 -3.12663 D128 -0.44745 0.00057 0.00000 0.00955 0.00953 -0.43792 D129 -1.78433 -0.00051 0.00000 -0.02130 -0.02142 -1.80576 D130 -2.20929 -0.00067 0.00000 -0.04610 -0.04692 -2.25621 D131 0.01128 0.00008 0.00000 -0.00134 -0.00126 0.01002 D132 2.69081 0.00040 0.00000 0.00810 0.00792 2.69873 D133 1.31304 -0.00021 0.00000 -0.02859 -0.02833 1.28470 D134 1.07923 -0.00008 0.00000 -0.03440 -0.03413 1.04509 D135 0.02455 0.00023 0.00000 0.00443 0.00456 0.02911 D136 -3.11533 0.00032 0.00000 0.00453 0.00485 -3.11048 D137 0.04581 -0.00007 0.00000 -0.00706 -0.00715 0.03866 D138 0.07763 0.00005 0.00000 -0.00940 -0.00954 0.06809 D139 -0.47557 0.00008 0.00000 -0.00405 -0.00396 -0.47953 D140 -0.86099 0.00016 0.00000 -0.00541 -0.00519 -0.86618 D141 1.72010 0.00068 0.00000 0.04497 0.04487 1.76498 D142 -1.90798 0.00101 0.00000 0.06216 0.06222 -1.84576 D143 0.05766 -0.00034 0.00000 -0.01118 -0.01127 0.04639 D144 0.08948 -0.00022 0.00000 -0.01352 -0.01366 0.07582 D145 -0.46372 -0.00019 0.00000 -0.00817 -0.00808 -0.47180 D146 -0.84914 -0.00011 0.00000 -0.00953 -0.00932 -0.85845 D147 1.73195 0.00042 0.00000 0.04085 0.04075 1.77271 D148 -1.89613 0.00074 0.00000 0.05804 0.05810 -1.83803 D149 -0.40424 -0.00002 0.00000 -0.01060 -0.01059 -0.41483 D150 -0.37242 0.00009 0.00000 -0.01294 -0.01298 -0.38540 D151 -0.92562 0.00013 0.00000 -0.00758 -0.00740 -0.93302 D152 -1.31104 0.00021 0.00000 -0.00895 -0.00864 -1.31967 D153 1.27005 0.00073 0.00000 0.04143 0.04143 1.31149 D154 -2.35803 0.00106 0.00000 0.05863 0.05878 -2.29925 D155 0.54936 -0.00019 0.00000 -0.00818 -0.00832 0.54103 D156 0.58118 -0.00007 0.00000 -0.01052 -0.01071 0.57047 D157 0.02798 -0.00004 0.00000 -0.00517 -0.00514 0.02284 D158 -0.35744 0.00004 0.00000 -0.00653 -0.00637 -0.36381 D159 2.22365 0.00056 0.00000 0.04385 0.04370 2.26735 D160 -1.40443 0.00089 0.00000 0.06104 0.06104 -1.34339 D161 0.95226 -0.00031 0.00000 -0.01071 -0.01089 0.94137 D162 0.98408 -0.00020 0.00000 -0.01305 -0.01328 0.97080 D163 0.43087 -0.00016 0.00000 -0.00770 -0.00770 0.42317 D164 0.04546 -0.00009 0.00000 -0.00907 -0.00894 0.03652 D165 2.62655 0.00044 0.00000 0.04132 0.04113 2.66768 D166 -1.00153 0.00076 0.00000 0.05851 0.05848 -0.94305 D167 -1.67060 -0.00069 0.00000 -0.04811 -0.04811 -1.71871 D168 -1.63878 -0.00057 0.00000 -0.05045 -0.05050 -1.68928 D169 -2.19198 -0.00054 0.00000 -0.04510 -0.04493 -2.23691 D170 -2.57740 -0.00046 0.00000 -0.04646 -0.04616 -2.62356 D171 0.00369 0.00006 0.00000 0.00392 0.00391 0.00760 D172 2.65880 0.00039 0.00000 0.02112 0.02125 2.68005 D173 1.96716 -0.00090 0.00000 -0.05786 -0.05802 1.90915 D174 1.99898 -0.00078 0.00000 -0.06020 -0.06040 1.93858 D175 1.44578 -0.00075 0.00000 -0.05484 -0.05483 1.39095 D176 1.06037 -0.00067 0.00000 -0.05621 -0.05606 1.00431 D177 -2.64173 -0.00014 0.00000 -0.00583 -0.00599 -2.64772 D178 0.01338 0.00018 0.00000 0.01137 0.01135 0.02473 D179 0.82623 -0.00031 0.00000 0.00387 0.00438 0.83061 D180 0.36140 -0.00003 0.00000 0.00259 0.00277 0.36417 D181 0.80600 0.00010 0.00000 0.02296 0.02426 0.83026 D182 -1.45633 -0.00066 0.00000 -0.01780 -0.01770 -1.47403 D183 2.13978 -0.00097 0.00000 -0.03372 -0.03329 2.10649 D184 2.26504 0.00017 0.00000 0.01638 0.01671 2.28176 D185 1.80022 0.00044 0.00000 0.01510 0.01511 1.81532 D186 2.24481 0.00058 0.00000 0.03548 0.03660 2.28141 D187 -0.01751 -0.00018 0.00000 -0.00529 -0.00537 -0.02288 D188 -2.70459 -0.00050 0.00000 -0.02121 -0.02096 -2.72555 D189 -0.87872 0.00005 0.00000 0.01624 0.01634 -0.86238 D190 -1.34355 0.00033 0.00000 0.01497 0.01474 -1.32881 D191 -0.89895 0.00047 0.00000 0.03534 0.03623 -0.86272 D192 3.12191 -0.00029 0.00000 -0.00542 -0.00573 3.11617 D193 0.43484 -0.00061 0.00000 -0.02134 -0.02133 0.41351 Item Value Threshold Converged? Maximum Force 0.002084 0.000450 NO RMS Force 0.000434 0.000300 NO Maximum Displacement 0.127709 0.001800 NO RMS Displacement 0.015101 0.001200 NO Predicted change in Energy=-1.933156D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.438910 -0.447355 -2.667184 2 1 0 -0.444338 -0.850185 -3.693163 3 6 0 -1.620795 0.025902 -2.100793 4 1 0 -2.558684 0.024735 -2.676716 5 6 0 -1.631396 0.304361 -0.730692 6 1 0 -2.579619 0.523971 -0.216842 7 6 0 -0.460118 0.100140 -0.008309 8 1 0 -0.481818 0.126048 1.093121 9 6 0 0.874518 0.022124 -2.143819 10 6 0 0.860434 0.335653 -0.654352 11 1 0 1.159335 0.948540 -2.716689 12 1 0 1.668539 -0.740020 -2.364236 13 1 0 1.654187 -0.260895 -0.131884 14 1 0 1.126701 1.419042 -0.501229 15 8 0 -2.357660 -3.026577 -3.031293 16 6 0 -1.779334 -2.705914 -2.005060 17 8 0 -2.565901 -2.655870 -0.838145 18 6 0 -0.375470 -2.340826 -1.662301 19 6 0 -1.723146 -2.307808 0.236834 20 6 0 -0.343391 -2.088504 -0.277272 21 1 0 0.457109 -2.696279 -2.274667 22 8 0 -2.250840 -2.254751 1.336503 23 1 0 0.523532 -2.191335 0.378576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102241 0.000000 3 C 1.393422 2.165000 0.000000 4 H 2.171728 2.503819 1.100602 0.000000 5 C 2.395225 3.393865 1.398151 2.173721 0.000000 6 H 3.395627 4.304943 2.171793 2.510110 1.100635 7 C 2.714741 3.805460 2.393987 3.395594 1.391199 8 H 3.804015 4.884972 3.392401 4.305265 2.163243 9 C 1.489770 2.213769 2.495687 3.474315 2.890708 10 C 2.520494 3.513263 2.888708 3.984594 2.493195 11 H 2.122583 2.600131 2.993278 3.831276 3.485302 12 H 2.149132 2.498486 3.387589 4.307192 3.827371 13 H 3.292957 4.175378 3.832018 4.930115 3.387203 14 H 3.259745 4.219715 3.471048 4.500988 2.983666 15 O 3.235207 2.972467 3.275123 3.078416 4.112830 16 C 2.708548 2.841766 2.738087 2.918040 3.272256 17 O 3.570296 3.989067 3.111174 3.250545 3.106093 18 C 2.144539 2.520150 2.710076 3.375106 3.072826 19 C 3.680199 4.382339 3.304720 3.824612 2.787105 20 C 2.900719 3.634823 3.070456 3.889811 2.755059 21 H 2.452464 2.496559 3.429022 4.081737 3.968571 22 O 4.751766 5.525740 4.172930 4.625663 3.347546 23 H 3.639287 4.394829 3.957468 4.872969 3.478892 6 7 8 9 10 6 H 0.000000 7 C 2.171497 0.000000 8 H 2.505018 1.101948 0.000000 9 C 3.986998 2.519473 3.511158 0.000000 10 C 3.472872 1.488858 2.213422 1.522173 0.000000 11 H 4.517662 3.267680 4.229010 1.125853 2.172143 12 H 4.925019 3.284424 4.162622 1.122460 2.175731 13 H 4.306779 2.148466 2.492565 2.176204 1.122001 14 H 3.823458 2.121431 2.607895 2.170962 1.126089 15 O 4.536165 4.745046 5.519839 4.530913 5.225951 16 C 3.777610 3.687992 4.393437 3.808461 4.247813 17 O 3.239998 3.566306 3.976463 4.551145 4.552225 18 C 3.892902 2.949775 3.699882 2.716223 3.115599 19 C 2.993048 2.730118 2.863176 4.224210 3.802234 20 C 3.439388 2.208196 2.607946 3.069536 2.732750 21 H 4.881226 3.714519 4.493230 2.753374 3.461315 22 O 3.200355 3.249725 2.976051 5.202371 4.511510 23 H 4.166168 2.523510 2.625179 3.374177 2.750656 11 12 13 14 15 11 H 0.000000 12 H 1.798540 0.000000 13 H 2.896347 2.283234 0.000000 14 H 2.265105 2.902745 1.799123 0.000000 15 O 5.316934 4.677990 5.670140 6.189146 0.000000 16 C 4.743124 3.985169 4.612588 5.265150 1.220836 17 O 5.513445 4.891821 4.903453 5.509421 2.233985 18 C 3.779853 2.689473 3.284478 4.212032 2.504690 19 C 5.256975 4.552697 3.966381 4.749291 3.405862 20 C 4.175234 3.197138 2.711386 3.809752 3.538628 21 H 3.738076 2.302723 3.457688 4.530927 2.933344 22 O 6.190212 5.599233 4.623944 5.318063 4.436752 23 H 4.454629 3.307623 2.294678 3.764663 4.541598 16 17 18 19 20 16 C 0.000000 17 O 1.408149 0.000000 18 C 1.490505 2.361455 0.000000 19 C 2.277661 1.409597 2.328956 0.000000 20 C 2.329887 2.361361 1.408190 1.488664 0.000000 21 H 2.252656 3.347211 1.092945 3.348442 2.236018 22 O 3.404690 2.233664 3.537972 1.220880 2.504051 23 H 3.354058 3.352730 2.235113 2.254156 1.091910 21 22 23 21 H 0.000000 22 O 4.535249 0.000000 23 H 2.701681 2.935777 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 -1.235475 -1.364102 0.262502 2 1 0 -1.078449 -2.444698 0.112205 3 6 0 -0.732870 -0.741483 1.403274 4 1 0 -0.199857 -1.322764 2.170955 5 6 0 -0.738198 0.655886 1.449711 6 1 0 -0.207651 1.185916 2.255307 7 6 0 -1.250674 1.348927 0.357695 8 1 0 -1.099345 2.437448 0.277008 9 6 0 -2.369513 -0.746981 -0.480824 10 6 0 -2.381656 0.773984 -0.421418 11 1 0 -3.325188 -1.144583 -0.037944 12 1 0 -2.354604 -1.085376 -1.550956 13 1 0 -2.384073 1.195898 -1.461067 14 1 0 -3.338686 1.118278 0.061935 15 8 0 1.884002 -2.202658 0.082903 16 6 0 1.413028 -1.127574 -0.252980 17 8 0 2.056385 0.018138 0.253302 18 6 0 0.271671 -0.705156 -1.113488 19 6 0 1.398901 1.149981 -0.269774 20 6 0 0.259935 0.702978 -1.117752 21 1 0 -0.096294 -1.357677 -1.909319 22 8 0 1.861027 2.233910 0.049733 23 1 0 -0.138057 1.343680 -1.907291 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2481796 0.9021161 0.6792732 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.6484910082 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.498536345924E-01 A.U. after 14 cycles Convg = 0.5781D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001052754 0.002172603 -0.001378349 2 1 0.000191165 0.000909076 -0.000771649 3 6 0.001140890 0.000210072 -0.001354272 4 1 -0.000297918 -0.000155442 0.000119500 5 6 0.000966200 -0.000011108 0.001269786 6 1 -0.000203460 -0.000371352 0.000124017 7 6 0.001371048 0.001213395 -0.000491707 8 1 0.000343145 -0.000800823 0.000043875 9 6 0.001182287 -0.000342773 -0.000712463 10 6 0.000788868 -0.000488649 0.000584898 11 1 -0.000357289 0.000312879 0.000233481 12 1 0.000146712 -0.000255274 -0.000094129 13 1 0.000350678 -0.000254398 0.000257922 14 1 -0.000314647 0.000158336 -0.000129370 15 8 -0.000013937 -0.000385279 -0.000596761 16 6 -0.000831721 -0.002672053 0.000165241 17 8 0.000525209 -0.001039670 -0.000099635 18 6 -0.002202545 -0.001363877 0.004549181 19 6 0.000684880 -0.000695793 0.000926820 20 6 -0.004326063 -0.002358074 -0.002606473 21 1 0.000179101 0.002539486 -0.000383283 22 8 -0.000037132 -0.000179024 0.000687676 23 1 -0.000338225 0.003857745 -0.000344306 ------------------------------------------------------------------- Cartesian Forces: Max 0.004549181 RMS 0.001295776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001093037 RMS 0.000254429 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.02463 0.00035 0.00096 0.00226 0.00365 Eigenvalues --- 0.00508 0.00547 0.00577 0.00646 0.00683 Eigenvalues --- 0.00702 0.00913 0.00952 0.01054 0.01111 Eigenvalues --- 0.01211 0.01350 0.01392 0.01428 0.01590 Eigenvalues --- 0.01719 0.02006 0.02202 0.02229 0.02479 Eigenvalues --- 0.03010 0.03248 0.03483 0.03720 0.04340 Eigenvalues --- 0.04934 0.05047 0.05153 0.05283 0.05460 Eigenvalues --- 0.06024 0.06422 0.07527 0.08397 0.11686 Eigenvalues --- 0.13916 0.15803 0.18202 0.22914 0.23386 Eigenvalues --- 0.24387 0.25466 0.25741 0.26751 0.27305 Eigenvalues --- 0.28571 0.31574 0.32305 0.33031 0.33735 Eigenvalues --- 0.35390 0.36234 0.38096 0.40868 0.45397 Eigenvalues --- 0.62591 1.16369 1.17481 Eigenvectors required to have negative eigenvalues: R5 R19 R21 R8 R6 1 0.33560 0.30015 0.20911 0.20178 0.18749 R20 R12 D128 D177 D4 1 0.17959 0.16269 0.12829 -0.12822 0.12381 RFO step: Lambda0=6.643532460D-05 Lambda=-2.07816386D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.734 Iteration 1 RMS(Cart)= 0.01559261 RMS(Int)= 0.00038376 Iteration 2 RMS(Cart)= 0.00019155 RMS(Int)= 0.00027373 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00027373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08293 -0.00019 0.00000 0.00021 0.00034 2.08327 R2 2.63319 -0.00038 0.00000 -0.00044 -0.00055 2.63264 R3 2.81526 -0.00001 0.00000 0.00047 0.00029 2.81555 R4 5.11841 0.00109 0.00000 0.09618 0.09583 5.21424 R5 4.05259 0.00068 0.00000 0.00993 0.01010 4.06269 R6 4.63449 -0.00035 0.00000 -0.05403 -0.05417 4.58032 R7 5.37016 0.00077 0.00000 0.10169 0.10184 5.47200 R8 4.76239 0.00070 0.00000 0.03403 0.03377 4.79616 R9 2.07984 0.00019 0.00000 0.00019 0.00019 2.08003 R10 2.64212 0.00099 0.00000 -0.00075 -0.00073 2.64139 R11 5.17423 0.00075 0.00000 0.09546 0.09524 5.26947 R12 5.12130 -0.00028 0.00000 -0.02110 -0.02085 5.10045 R13 2.07990 0.00016 0.00000 0.00016 0.00016 2.08006 R14 2.62899 -0.00057 0.00000 0.00112 0.00062 2.62961 R15 5.26686 0.00032 0.00000 0.06373 0.06352 5.33038 R16 2.08238 0.00001 0.00000 0.00008 -0.00012 2.08226 R17 2.81353 -0.00018 0.00000 0.00085 0.00080 2.81433 R18 5.15918 0.00050 0.00000 0.07216 0.07160 5.23077 R19 4.17289 0.00013 0.00000 -0.04423 -0.04371 4.12918 R20 4.76874 -0.00103 0.00000 -0.12585 -0.12608 4.64266 R21 4.92830 -0.00016 0.00000 -0.05020 -0.04998 4.87833 R22 2.87649 -0.00005 0.00000 0.00023 -0.00007 2.87642 R23 2.12755 0.00005 0.00000 0.00002 0.00002 2.12758 R24 2.12114 -0.00012 0.00000 -0.00012 -0.00040 2.12074 R25 5.13292 0.00039 0.00000 0.01150 0.01173 5.14465 R26 2.12027 -0.00009 0.00000 -0.00014 -0.00077 2.11951 R27 2.12800 0.00006 0.00000 -0.00001 -0.00001 2.12799 R28 5.16415 0.00021 0.00000 -0.00008 0.00023 5.16438 R29 5.08237 0.00028 0.00000 0.02288 0.02300 5.10537 R30 5.12378 0.00017 0.00000 0.02303 0.02323 5.14701 R31 2.30705 0.00061 0.00000 -0.00019 -0.00019 2.30686 R32 2.66102 -0.00015 0.00000 0.00035 -0.00003 2.66099 R33 2.81665 -0.00010 0.00000 -0.00047 0.00017 2.81682 R34 2.66375 0.00024 0.00000 -0.00061 -0.00108 2.66267 R35 2.66109 -0.00096 0.00000 0.00045 0.00125 2.66235 R36 2.06537 -0.00011 0.00000 -0.00016 -0.00006 2.06531 R37 2.81317 -0.00058 0.00000 0.00013 0.00098 2.81415 R38 2.30713 0.00063 0.00000 -0.00019 -0.00019 2.30694 R39 2.06341 -0.00028 0.00000 -0.00008 0.00010 2.06351 A1 2.09243 -0.00013 0.00000 -0.00035 -0.00032 2.09211 A2 2.03366 0.00022 0.00000 -0.00181 -0.00177 2.03189 A3 1.38538 0.00017 0.00000 0.01641 0.01644 1.40182 A4 2.09204 0.00002 0.00000 0.00186 0.00181 2.09385 A5 2.16070 -0.00027 0.00000 -0.00599 -0.00612 2.15458 A6 2.23091 -0.00022 0.00000 -0.01092 -0.01101 2.21990 A7 1.48132 -0.00008 0.00000 -0.00979 -0.00972 1.47160 A8 0.89826 -0.00020 0.00000 -0.00711 -0.00717 0.89109 A9 2.10567 -0.00004 0.00000 0.00019 0.00020 2.10587 A10 2.06280 -0.00010 0.00000 0.00034 0.00038 2.06318 A11 2.10195 0.00013 0.00000 -0.00067 -0.00072 2.10123 A12 1.53869 -0.00005 0.00000 0.00201 0.00217 1.54085 A13 2.06613 -0.00006 0.00000 -0.00129 -0.00146 2.06467 A14 1.73555 -0.00019 0.00000 -0.00816 -0.00820 1.72735 A15 1.58966 -0.00031 0.00000 -0.00838 -0.00823 1.58143 A16 2.09876 0.00003 0.00000 0.00029 0.00024 2.09899 A17 2.06373 0.00001 0.00000 -0.00010 -0.00014 2.06360 A18 1.72518 -0.00003 0.00000 0.00371 0.00356 1.72874 A19 2.10854 -0.00004 0.00000 -0.00043 -0.00036 2.10819 A20 1.56737 -0.00012 0.00000 -0.01114 -0.01089 1.55649 A21 2.09322 -0.00013 0.00000 -0.00042 -0.00063 2.09259 A22 2.09233 0.00003 0.00000 0.00038 0.00035 2.09268 A23 1.69789 -0.00021 0.00000 -0.00825 -0.00822 1.68967 A24 2.14252 -0.00015 0.00000 0.00591 0.00587 2.14839 A25 2.03472 0.00020 0.00000 -0.00056 -0.00032 2.03440 A26 1.49259 -0.00027 0.00000 -0.00425 -0.00424 1.48836 A27 1.44626 -0.00010 0.00000 -0.01101 -0.01101 1.43525 A28 2.20038 -0.00010 0.00000 0.00571 0.00545 2.20583 A29 1.43481 0.00005 0.00000 0.00637 0.00646 1.44127 A30 0.88365 -0.00019 0.00000 0.00210 0.00183 0.88548 A31 1.98287 0.00006 0.00000 0.00004 0.00000 1.98287 A32 1.87925 -0.00002 0.00000 -0.00015 -0.00020 1.87905 A33 1.91846 -0.00002 0.00000 -0.00009 0.00014 1.91859 A34 1.90790 0.00006 0.00000 -0.00059 -0.00057 1.90733 A35 1.91617 -0.00012 0.00000 0.00018 0.00000 1.91617 A36 1.57226 -0.00019 0.00000 -0.00665 -0.00650 1.56576 A37 1.85442 0.00004 0.00000 0.00063 0.00068 1.85510 A38 2.74519 0.00014 0.00000 0.00398 0.00376 2.74895 A39 1.98255 0.00012 0.00000 -0.00032 -0.00022 1.98233 A40 1.91911 -0.00005 0.00000 0.00061 0.00089 1.92000 A41 1.87854 -0.00004 0.00000 -0.00076 -0.00088 1.87765 A42 1.91728 -0.00010 0.00000 -0.00009 -0.00046 1.91682 A43 1.90607 0.00003 0.00000 -0.00024 -0.00051 1.90556 A44 1.52716 0.00001 0.00000 0.00689 0.00694 1.53410 A45 1.85555 0.00003 0.00000 0.00087 0.00127 1.85682 A46 2.79004 -0.00004 0.00000 -0.01400 -0.01404 2.77600 A47 1.82138 0.00007 0.00000 0.00981 0.00994 1.83132 A48 2.03687 0.00007 0.00000 0.01428 0.01414 2.05101 A49 0.79611 -0.00025 0.00000 -0.01591 -0.01558 0.78052 A50 1.46532 0.00010 0.00000 0.01261 0.01276 1.47808 A51 2.39127 -0.00004 0.00000 0.00661 0.00664 2.39791 A52 1.83392 0.00020 0.00000 0.01846 0.01850 1.85242 A53 1.59666 0.00022 0.00000 0.02230 0.02202 1.61867 A54 2.02787 0.00014 0.00000 0.00015 -0.00023 2.02763 A55 2.35156 0.00010 0.00000 -0.00018 -0.00035 2.35120 A56 1.90375 -0.00023 0.00000 0.00003 0.00058 1.90434 A57 1.88261 -0.00004 0.00000 0.00028 -0.00006 1.88255 A58 0.89523 -0.00012 0.00000 -0.00412 -0.00415 0.89108 A59 1.87899 0.00015 0.00000 -0.00005 -0.00026 1.87873 A60 0.85065 -0.00017 0.00000 -0.00043 -0.00050 0.85015 A61 0.86998 -0.00007 0.00000 -0.00429 -0.00429 0.86569 A62 0.99844 -0.00006 0.00000 -0.00595 -0.00583 0.99261 A63 2.32847 0.00004 0.00000 -0.00418 -0.00436 2.32411 A64 1.33016 -0.00031 0.00000 -0.02291 -0.02279 1.30736 A65 0.95582 -0.00008 0.00000 0.00152 0.00138 0.95720 A66 1.35636 -0.00014 0.00000 -0.00030 -0.00047 1.35589 A67 1.58392 0.00017 0.00000 -0.00435 -0.00449 1.57944 A68 2.14530 -0.00052 0.00000 -0.02929 -0.02947 2.11583 A69 2.22152 0.00024 0.00000 0.04006 0.03988 2.26140 A70 1.57880 0.00012 0.00000 0.00308 0.00292 1.58172 A71 1.40305 -0.00042 0.00000 -0.03997 -0.03987 1.36317 A72 2.50076 0.00005 0.00000 0.02614 0.02551 2.52628 A73 1.70393 0.00009 0.00000 0.00700 0.00670 1.71062 A74 1.01030 -0.00035 0.00000 -0.03933 -0.03912 0.97118 A75 1.86662 0.00018 0.00000 -0.00022 -0.00049 1.86613 A76 2.10481 -0.00019 0.00000 0.00139 0.00214 2.10695 A77 2.20433 0.00007 0.00000 0.00022 -0.00030 2.20403 A78 1.55717 0.00027 0.00000 0.03072 0.03049 1.58765 A79 1.27817 -0.00029 0.00000 -0.04016 -0.03986 1.23831 A80 1.86103 0.00014 0.00000 0.01511 0.01510 1.87613 A81 2.01075 0.00012 0.00000 0.02024 0.01993 2.03069 A82 1.81575 0.00009 0.00000 0.01569 0.01567 1.83142 A83 1.90407 -0.00016 0.00000 -0.00021 0.00050 1.90457 A84 2.02552 0.00007 0.00000 0.00100 0.00043 2.02595 A85 2.35359 0.00010 0.00000 -0.00080 -0.00094 2.35265 A86 0.88192 -0.00011 0.00000 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0.00000 -0.01588 -0.01608 1.78986 D60 -0.64443 0.00009 0.00000 0.01560 0.01583 -0.62860 D61 1.27946 -0.00014 0.00000 0.01040 0.01052 1.28998 D62 -2.68688 -0.00009 0.00000 0.00238 0.00237 -2.68450 D63 1.46075 0.00009 0.00000 0.01423 0.01443 1.47517 D64 -2.89855 -0.00013 0.00000 0.00903 0.00913 -2.88943 D65 -0.58170 -0.00009 0.00000 0.00102 0.00098 -0.58073 D66 -0.56883 0.00007 0.00000 -0.00177 -0.00183 -0.57066 D67 -2.72537 0.00015 0.00000 -0.00188 -0.00175 -2.72712 D68 1.54361 0.00016 0.00000 -0.00281 -0.00323 1.54038 D69 2.94641 -0.00022 0.00000 0.00004 0.00001 2.94642 D70 0.78987 -0.00014 0.00000 -0.00007 0.00009 0.78996 D71 -1.22433 -0.00013 0.00000 -0.00100 -0.00139 -1.22572 D72 1.11630 0.00006 0.00000 0.00254 0.00248 1.11878 D73 -1.04024 0.00013 0.00000 0.00243 0.00255 -1.03768 D74 -3.05444 0.00014 0.00000 0.00150 0.00107 -3.05337 D75 1.58581 -0.00007 0.00000 0.00907 0.00904 1.59485 D76 -0.57073 0.00001 0.00000 0.00895 0.00912 -0.56162 D77 -2.58493 0.00001 0.00000 0.00802 0.00763 -2.57730 D78 2.63693 0.00005 0.00000 0.02516 0.02522 2.66215 D79 0.39988 -0.00019 0.00000 -0.00255 -0.00277 0.39710 D80 -1.55392 0.00006 0.00000 0.02294 0.02321 -1.53071 D81 2.49221 -0.00017 0.00000 -0.00477 -0.00478 2.48743 D82 -2.17248 0.00013 0.00000 0.01439 0.01445 -2.15803 D83 1.87365 -0.00011 0.00000 -0.01332 -0.01354 1.86011 D84 2.53642 0.00004 0.00000 0.00077 0.00052 2.53694 D85 0.96288 0.00020 0.00000 0.01433 0.01434 0.97722 D86 0.00919 0.00004 0.00000 0.00494 0.00495 0.01414 D87 2.16672 -0.00001 0.00000 0.00543 0.00561 2.17233 D88 -2.08774 -0.00001 0.00000 0.00629 0.00658 -2.08116 D89 0.85317 -0.00002 0.00000 -0.00914 -0.00904 0.84413 D90 2.10853 0.00011 0.00000 0.00436 0.00429 2.11281 D91 -2.01712 0.00005 0.00000 0.00485 0.00495 -2.01217 D92 0.01160 0.00005 0.00000 0.00571 0.00592 0.01752 D93 2.95251 0.00004 0.00000 -0.00972 -0.00970 2.94281 D94 -2.14688 0.00012 0.00000 0.00488 0.00477 -2.14211 D95 0.01066 0.00007 0.00000 0.00538 0.00543 0.01609 D96 2.03938 0.00007 0.00000 0.00623 0.00640 2.04578 D97 -1.30290 0.00005 0.00000 -0.00920 -0.00922 -1.31211 D98 -0.82285 0.00003 0.00000 0.00874 0.00869 -0.81416 D99 1.33469 -0.00002 0.00000 0.00923 0.00934 1.34404 D100 -2.91977 -0.00002 0.00000 0.01009 0.01032 -2.90946 D101 0.02114 -0.00003 0.00000 -0.00534 -0.00530 0.01583 D102 2.63251 0.00002 0.00000 0.00292 0.00278 2.63529 D103 1.54023 0.00017 0.00000 0.00286 0.00275 1.54297 D104 1.91151 0.00047 0.00000 0.02520 0.02556 1.93707 D105 -0.04099 0.00005 0.00000 0.01036 0.01029 -0.03070 D106 -2.25415 -0.00004 0.00000 0.00610 0.00606 -2.24809 D107 0.02616 0.00000 0.00000 0.02086 0.02071 0.04686 D108 -1.06612 0.00016 0.00000 0.02080 0.02067 -1.04545 D109 -0.69484 0.00045 0.00000 0.04314 0.04348 -0.65136 D110 -2.64734 0.00004 0.00000 0.02829 0.02822 -2.61912 D111 1.42269 -0.00006 0.00000 0.02404 0.02398 1.44667 D112 -2.64219 -0.00013 0.00000 -0.00515 -0.00511 -2.64731 D113 -0.04080 0.00005 0.00000 0.01024 0.01019 -0.03061 D114 -2.00687 -0.00040 0.00000 -0.00390 -0.00383 -2.01071 D115 2.16889 0.00009 0.00000 0.01698 0.01744 2.18633 D116 -0.07894 -0.00010 0.00000 -0.02981 -0.02963 -0.10857 D117 2.52245 0.00008 0.00000 -0.01442 -0.01433 2.50812 D118 0.55638 -0.00037 0.00000 -0.02855 -0.02835 0.52803 D119 -1.55105 0.00012 0.00000 -0.00767 -0.00707 -1.55812 D120 -1.00862 0.00010 0.00000 0.02934 0.02920 -0.97942 D121 -1.23559 0.00013 0.00000 0.02995 0.02978 -1.20581 D122 -1.29156 0.00018 0.00000 0.03423 0.03395 -1.25761 D123 3.11334 -0.00019 0.00000 0.00166 0.00134 3.11469 D124 -0.02434 -0.00008 0.00000 0.00231 0.00213 -0.02221 D125 1.34078 -0.00025 0.00000 -0.02524 -0.02524 1.31554 D126 0.89032 -0.00045 0.00000 -0.05604 -0.05688 0.83345 D127 -3.12663 0.00020 0.00000 -0.00105 -0.00076 -3.12739 D128 -0.43792 0.00036 0.00000 0.00167 0.00171 -0.43621 D129 -1.80576 -0.00039 0.00000 -0.02606 -0.02623 -1.83199 D130 -2.25621 -0.00059 0.00000 -0.05686 -0.05787 -2.31408 D131 0.01002 0.00006 0.00000 -0.00187 -0.00175 0.00827 D132 2.69873 0.00021 0.00000 0.00085 0.00071 2.69944 D133 1.28470 -0.00012 0.00000 -0.03335 -0.03307 1.25164 D134 1.04509 -0.00009 0.00000 -0.04108 -0.04086 1.00424 D135 0.02911 0.00007 0.00000 -0.00190 -0.00172 0.02739 D136 -3.11048 0.00019 0.00000 -0.00057 -0.00018 -3.11066 D137 0.03866 -0.00007 0.00000 -0.00964 -0.00972 0.02894 D138 0.06809 -0.00005 0.00000 -0.01493 -0.01505 0.05304 D139 -0.47953 0.00004 0.00000 -0.00608 -0.00598 -0.48551 D140 -0.86618 0.00004 0.00000 -0.00703 -0.00676 -0.87294 D141 1.76498 0.00041 0.00000 0.04471 0.04459 1.80957 D142 -1.84576 0.00059 0.00000 0.05161 0.05166 -1.79409 D143 0.04639 -0.00016 0.00000 -0.01317 -0.01326 0.03313 D144 0.07582 -0.00014 0.00000 -0.01846 -0.01859 0.05723 D145 -0.47180 -0.00005 0.00000 -0.00961 -0.00952 -0.48132 D146 -0.85845 -0.00005 0.00000 -0.01056 -0.01030 -0.86875 D147 1.77271 0.00033 0.00000 0.04118 0.04105 1.81376 D148 -1.83803 0.00050 0.00000 0.04808 0.04812 -1.78990 D149 -0.41483 -0.00006 0.00000 -0.01088 -0.01086 -0.42569 D150 -0.38540 -0.00004 0.00000 -0.01617 -0.01619 -0.40159 D151 -0.93302 0.00005 0.00000 -0.00732 -0.00712 -0.94014 D152 -1.31967 0.00006 0.00000 -0.00826 -0.00790 -1.32757 D153 1.31149 0.00043 0.00000 0.04347 0.04345 1.35494 D154 -2.29925 0.00060 0.00000 0.05037 0.05052 -2.24872 D155 0.54103 -0.00014 0.00000 -0.00933 -0.00948 0.53156 D156 0.57047 -0.00012 0.00000 -0.01462 -0.01480 0.55566 D157 0.02284 -0.00003 0.00000 -0.00577 -0.00574 0.01710 D158 -0.36381 -0.00002 0.00000 -0.00671 -0.00652 -0.37032 D159 2.26735 0.00035 0.00000 0.04502 0.04483 2.31218 D160 -1.34339 0.00053 0.00000 0.05192 0.05191 -1.29148 D161 0.94137 -0.00018 0.00000 -0.01188 -0.01208 0.92929 D162 0.97080 -0.00016 0.00000 -0.01716 -0.01741 0.95339 D163 0.42317 -0.00007 0.00000 -0.00832 -0.00834 0.41483 D164 0.03652 -0.00006 0.00000 -0.00926 -0.00912 0.02741 D165 2.66768 0.00031 0.00000 0.04248 0.04223 2.70991 D166 -0.94305 0.00048 0.00000 0.04937 0.04931 -0.89375 D167 -1.71871 -0.00049 0.00000 -0.05368 -0.05365 -1.77236 D168 -1.68928 -0.00048 0.00000 -0.05897 -0.05898 -1.74826 D169 -2.23691 -0.00038 0.00000 -0.05012 -0.04991 -2.28682 D170 -2.62356 -0.00038 0.00000 -0.05106 -0.05069 -2.67424 D171 0.00760 -0.00001 0.00000 0.00067 0.00066 0.00826 D172 2.68005 0.00017 0.00000 0.00757 0.00774 2.68779 D173 1.90915 -0.00058 0.00000 -0.05698 -0.05711 1.85204 D174 1.93858 -0.00056 0.00000 -0.06227 -0.06244 1.87614 D175 1.39095 -0.00047 0.00000 -0.05342 -0.05337 1.33758 D176 1.00431 -0.00046 0.00000 -0.05437 -0.05415 0.95016 D177 -2.64772 -0.00009 0.00000 -0.00263 -0.00280 -2.65052 D178 0.02473 0.00008 0.00000 0.00427 0.00427 0.02900 D179 0.83061 -0.00006 0.00000 0.00342 0.00399 0.83460 D180 0.36417 0.00013 0.00000 0.00291 0.00309 0.36726 D181 0.83026 0.00030 0.00000 0.02727 0.02881 0.85907 D182 -1.47403 -0.00029 0.00000 -0.01808 -0.01800 -1.49203 D183 2.10649 -0.00049 0.00000 -0.02478 -0.02441 2.08208 D184 2.28176 0.00018 0.00000 0.02223 0.02261 2.30436 D185 1.81532 0.00037 0.00000 0.02172 0.02171 1.83703 D186 2.28141 0.00055 0.00000 0.04608 0.04743 2.32884 D187 -0.02288 -0.00004 0.00000 0.00073 0.00062 -0.02226 D188 -2.72555 -0.00025 0.00000 -0.00597 -0.00579 -2.73134 D189 -0.86238 0.00004 0.00000 0.02055 0.02067 -0.84171 D190 -1.32881 0.00023 0.00000 0.02003 0.01977 -1.30904 D191 -0.86272 0.00040 0.00000 0.04439 0.04549 -0.81723 D192 3.11617 -0.00019 0.00000 -0.00096 -0.00132 3.11485 D193 0.41351 -0.00039 0.00000 -0.00766 -0.00774 0.40577 Item Value Threshold Converged? Maximum Force 0.001093 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.109846 0.001800 NO RMS Displacement 0.015612 0.001200 NO Predicted change in Energy=-1.116772D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.433400 -0.432416 -2.673639 2 1 0 -0.441707 -0.825363 -3.703618 3 6 0 -1.612305 0.041509 -2.102330 4 1 0 -2.551662 0.046257 -2.676031 5 6 0 -1.619869 0.311908 -0.730989 6 1 0 -2.566720 0.529990 -0.213786 7 6 0 -0.447771 0.099570 -0.011647 8 1 0 -0.467706 0.121809 1.089833 9 6 0 0.884074 0.024830 -2.149178 10 6 0 0.873089 0.333323 -0.658674 11 1 0 1.175409 0.951434 -2.718479 12 1 0 1.671885 -0.742569 -2.372540 13 1 0 1.666024 -0.266950 -0.140115 14 1 0 1.141331 1.415845 -0.502927 15 8 0 -2.355760 -3.082232 -3.022877 16 6 0 -1.787851 -2.739491 -1.998082 17 8 0 -2.574855 -2.713626 -0.830693 18 6 0 -0.396498 -2.326848 -1.657878 19 6 0 -1.744437 -2.332749 0.242007 20 6 0 -0.372408 -2.068486 -0.273128 21 1 0 0.448144 -2.653771 -2.269568 22 8 0 -2.272374 -2.294572 1.342067 23 1 0 0.498302 -2.133206 0.382659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102421 0.000000 3 C 1.393132 2.164691 0.000000 4 H 2.171674 2.503511 1.100703 0.000000 5 C 2.394915 3.393813 1.397765 2.173015 0.000000 6 H 3.395315 4.304833 2.171663 2.509357 1.100721 7 C 2.714667 3.806072 2.393839 3.395311 1.391529 8 H 3.804217 4.886203 3.392117 4.304685 2.163102 9 C 1.489923 2.212873 2.496874 3.475963 2.891955 10 C 2.520587 3.513250 2.889028 3.985104 2.494098 11 H 2.122573 2.596646 2.996490 3.835649 3.488938 12 H 2.149204 2.499178 3.387284 4.307284 3.826519 13 H 3.294496 4.177668 3.833128 4.931312 3.388406 14 H 3.256968 4.215856 3.468342 4.498483 2.982434 15 O 3.292258 3.036523 3.340343 3.153747 4.161066 16 C 2.759259 2.895659 2.788484 2.967054 3.308289 17 O 3.631280 4.045931 3.183446 3.320054 3.174239 18 C 2.149884 2.538021 2.699044 3.363479 3.052669 19 C 3.719016 4.420100 3.339234 3.850484 2.820718 20 C 2.905667 3.649441 3.055390 3.872367 2.726182 21 H 2.423800 2.488254 3.396756 4.056377 3.929268 22 O 4.793260 5.564966 4.213886 4.658603 3.393679 23 H 3.619629 4.392235 3.919084 4.838173 3.421322 6 7 8 9 10 6 H 0.000000 7 C 2.171651 0.000000 8 H 2.504375 1.101885 0.000000 9 C 3.988598 2.519610 3.511113 0.000000 10 C 3.474031 1.489280 2.213537 1.522134 0.000000 11 H 4.522680 3.269147 4.229817 1.125865 2.171694 12 H 4.923962 3.282674 4.160893 1.122246 2.175536 13 H 4.307744 2.149178 2.493333 2.175527 1.121595 14 H 3.823347 2.121127 2.607760 2.170541 1.126084 15 O 4.580791 4.778262 5.544818 4.573151 5.261268 16 C 3.805240 3.715105 4.411920 3.847530 4.279813 17 O 3.301770 3.620690 4.020968 4.604534 4.604542 18 C 3.867401 2.932611 3.681156 2.722431 3.112358 19 C 3.013167 2.768007 2.893736 4.264390 3.843255 20 C 3.401559 2.185067 2.581499 3.079007 2.732873 21 H 4.842724 3.671751 4.452887 2.716511 3.420276 22 O 3.238127 3.300550 3.026440 5.247055 4.561001 23 H 4.103988 2.456791 2.553108 3.349051 2.703443 11 12 13 14 15 11 H 0.000000 12 H 1.798835 0.000000 13 H 2.893635 2.282536 0.000000 14 H 2.263959 2.904426 1.799648 0.000000 15 O 5.369570 4.703072 5.693055 6.229967 0.000000 16 C 4.787777 4.012193 4.636244 5.299284 1.220736 17 O 5.573229 4.929215 4.944509 5.565069 2.233728 18 C 3.787202 2.701645 3.286454 4.207919 2.504503 19 C 5.298664 4.586479 4.005595 4.789002 3.405130 20 C 4.182750 3.216321 2.723679 3.805887 3.538713 21 H 3.705123 2.271748 3.422677 4.490357 2.934780 22 O 6.237932 5.635973 4.671091 5.368852 4.436225 23 H 4.426119 3.301862 2.262693 3.713962 4.543566 16 17 18 19 20 16 C 0.000000 17 O 1.408134 0.000000 18 C 1.490596 2.362006 0.000000 19 C 2.277131 1.409023 2.329494 0.000000 20 C 2.330063 2.361749 1.408853 1.489183 0.000000 21 H 2.254047 3.348502 1.092915 3.349400 2.236434 22 O 3.404308 2.233380 3.538308 1.220781 2.503965 23 H 3.355891 3.354609 2.236505 2.255987 1.091961 21 22 23 21 H 0.000000 22 O 4.535874 0.000000 23 H 2.703296 2.936520 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 -1.269096 -1.360927 0.269622 2 1 0 -1.121925 -2.444895 0.132928 3 6 0 -0.772966 -0.731656 1.409222 4 1 0 -0.250687 -1.309432 2.187005 5 6 0 -0.768240 0.665685 1.443335 6 1 0 -0.239923 1.199155 2.248245 7 6 0 -1.265421 1.352822 0.340154 8 1 0 -1.107189 2.439808 0.253119 9 6 0 -2.388856 -0.742439 -0.494238 10 6 0 -2.392814 0.778916 -0.445703 11 1 0 -3.353001 -1.130720 -0.061531 12 1 0 -2.360895 -1.088450 -1.561446 13 1 0 -2.383826 1.192793 -1.488104 14 1 0 -3.351723 1.131473 0.027861 15 8 0 1.904973 -2.211867 0.069256 16 6 0 1.431021 -1.133468 -0.251089 17 8 0 2.094460 0.007223 0.240350 18 6 0 0.269471 -0.703106 -1.080225 19 6 0 1.428594 1.143643 -0.260169 20 6 0 0.264587 0.705738 -1.079309 21 1 0 -0.125148 -1.350702 -1.867219 22 8 0 1.904684 2.224313 0.049341 23 1 0 -0.156300 1.352372 -1.852030 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2545399 0.8848568 0.6676527 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5583581681 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.509677316099E-01 A.U. after 14 cycles Convg = 0.6147D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000421680 0.001154345 -0.000860960 2 1 0.000183753 0.000501795 -0.000364682 3 6 0.000328207 0.000455356 -0.000705903 4 1 -0.000142739 -0.000041662 0.000096975 5 6 -0.000076667 0.000420928 0.000236923 6 1 -0.000082593 -0.000174204 0.000057896 7 6 0.000776500 0.000574298 -0.000014471 8 1 0.000363787 -0.000244574 0.000222940 9 6 0.000713152 -0.000305177 -0.000649532 10 6 0.000395529 -0.000043477 0.000381192 11 1 -0.000313843 0.000259774 0.000178064 12 1 0.000262256 -0.000301597 -0.000173443 13 1 0.000504702 -0.000302886 0.000416453 14 1 -0.000208198 0.000112249 -0.000062617 15 8 0.000029825 -0.000193537 -0.000432472 16 6 0.000100606 -0.001664100 -0.000340535 17 8 0.000631718 -0.000755671 -0.000060091 18 6 -0.001502026 -0.000590879 0.002981119 19 6 0.000768605 -0.000317758 0.000998195 20 6 -0.002829079 -0.001054616 -0.002196405 21 1 -0.000062402 0.001125584 -0.000108422 22 8 0.000051923 -0.000000311 0.000498769 23 1 -0.000314696 0.001386120 -0.000098994 ------------------------------------------------------------------- Cartesian Forces: Max 0.002981119 RMS 0.000780591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000595697 RMS 0.000152333 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02446 0.00036 0.00098 0.00227 0.00328 Eigenvalues --- 0.00514 0.00543 0.00574 0.00650 0.00683 Eigenvalues --- 0.00709 0.00918 0.00953 0.01054 0.01110 Eigenvalues --- 0.01211 0.01349 0.01392 0.01428 0.01591 Eigenvalues --- 0.01717 0.02004 0.02202 0.02229 0.02477 Eigenvalues --- 0.03000 0.03245 0.03482 0.03715 0.04335 Eigenvalues --- 0.04927 0.05035 0.05145 0.05278 0.05454 Eigenvalues --- 0.06017 0.06413 0.07518 0.08390 0.11662 Eigenvalues --- 0.13891 0.15782 0.18187 0.22879 0.23353 Eigenvalues --- 0.24371 0.25433 0.25702 0.26711 0.27241 Eigenvalues --- 0.28538 0.31554 0.32284 0.33025 0.33727 Eigenvalues --- 0.35378 0.36229 0.38073 0.40826 0.45358 Eigenvalues --- 0.62574 1.16367 1.17478 Eigenvectors required to have negative eigenvalues: R5 R19 R21 R8 R6 1 0.33630 0.29667 0.20534 0.20451 0.18323 R20 R12 D177 R4 D128 1 0.16890 0.16175 -0.12908 0.12899 0.12755 RFO step: Lambda0=2.544302829D-05 Lambda=-7.83754355D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01652034 RMS(Int)= 0.00041774 Iteration 2 RMS(Cart)= 0.00023476 RMS(Int)= 0.00029774 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00029774 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08327 -0.00015 0.00000 0.00026 0.00044 2.08371 R2 2.63264 0.00000 0.00000 0.00003 -0.00015 2.63249 R3 2.81555 0.00002 0.00000 0.00092 0.00077 2.81632 R4 5.21424 0.00044 0.00000 0.09524 0.09492 5.30917 R5 4.06269 0.00046 0.00000 0.01200 0.01209 4.07478 R6 4.58032 -0.00009 0.00000 -0.04223 -0.04227 4.53805 R7 5.47200 0.00030 0.00000 0.09461 0.09490 5.56691 R8 4.79616 0.00046 0.00000 0.03245 0.03205 4.82822 R9 2.08003 0.00007 0.00000 -0.00009 -0.00009 2.07994 R10 2.64139 0.00052 0.00000 -0.00125 -0.00128 2.64012 R11 5.26947 0.00053 0.00000 0.12153 0.12120 5.39067 R12 5.10045 0.00010 0.00000 -0.00256 -0.00220 5.09825 R13 2.08006 0.00006 0.00000 -0.00012 -0.00012 2.07994 R14 2.62961 0.00012 0.00000 0.00229 0.00182 2.63143 R15 5.33038 0.00034 0.00000 0.08416 0.08388 5.41427 R16 2.08226 0.00007 0.00000 0.00041 0.00020 2.08246 R17 2.81433 -0.00009 0.00000 0.00152 0.00142 2.81575 R18 5.23077 0.00012 0.00000 0.07837 0.07771 5.30848 R19 4.12918 0.00020 0.00000 -0.03544 -0.03489 4.09429 R20 4.64266 -0.00036 0.00000 -0.09365 -0.09355 4.54911 R21 4.87833 0.00011 0.00000 -0.03541 -0.03516 4.84317 R22 2.87642 0.00010 0.00000 0.00080 0.00049 2.87691 R23 2.12758 0.00004 0.00000 0.00028 0.00028 2.12786 R24 2.12074 0.00009 0.00000 0.00017 -0.00007 2.12067 R25 5.14465 0.00025 0.00000 0.00797 0.00818 5.15283 R26 2.11951 0.00019 0.00000 0.00032 -0.00055 2.11896 R27 2.12799 0.00005 0.00000 0.00017 0.00017 2.12816 R28 5.16438 0.00019 0.00000 0.00023 0.00058 5.16497 R29 5.10537 0.00020 0.00000 0.02261 0.02270 5.12807 R30 5.14701 0.00019 0.00000 0.02056 0.02076 5.16777 R31 2.30686 0.00040 0.00000 -0.00025 -0.00025 2.30661 R32 2.66099 -0.00003 0.00000 0.00092 0.00061 2.66160 R33 2.81682 -0.00037 0.00000 -0.00131 -0.00059 2.81623 R34 2.66267 0.00019 0.00000 -0.00046 -0.00102 2.66165 R35 2.66235 -0.00049 0.00000 0.00057 0.00143 2.66377 R36 2.06531 -0.00013 0.00000 -0.00024 -0.00026 2.06505 R37 2.81415 -0.00060 0.00000 -0.00019 0.00057 2.81472 R38 2.30694 0.00043 0.00000 -0.00028 -0.00028 2.30666 R39 2.06351 -0.00016 0.00000 0.00051 0.00050 2.06400 A1 2.09211 -0.00003 0.00000 0.00080 0.00075 2.09286 A2 2.03189 0.00007 0.00000 -0.00325 -0.00321 2.02868 A3 1.40182 0.00010 0.00000 0.01679 0.01677 1.41859 A4 2.09385 0.00001 0.00000 0.00067 0.00067 2.09452 A5 2.15458 -0.00016 0.00000 0.00039 0.00027 2.15484 A6 2.21990 -0.00019 0.00000 -0.01354 -0.01370 2.20621 A7 1.47160 -0.00005 0.00000 -0.01337 -0.01330 1.45830 A8 0.89109 -0.00020 0.00000 -0.00952 -0.00951 0.88158 A9 2.10587 -0.00001 0.00000 0.00062 0.00063 2.10650 A10 2.06318 -0.00004 0.00000 0.00000 0.00001 2.06319 A11 2.10123 0.00005 0.00000 -0.00058 -0.00061 2.10062 A12 1.54085 0.00005 0.00000 0.00906 0.00922 1.55007 A13 2.06467 -0.00003 0.00000 0.00278 0.00261 2.06729 A14 1.72735 -0.00007 0.00000 -0.00481 -0.00491 1.72244 A15 1.58143 -0.00015 0.00000 -0.00664 -0.00645 1.57497 A16 2.09899 0.00006 0.00000 0.00100 0.00092 2.09991 A17 2.06360 -0.00003 0.00000 -0.00053 -0.00056 2.06304 A18 1.72874 -0.00001 0.00000 -0.00046 -0.00062 1.72812 A19 2.10819 -0.00004 0.00000 -0.00074 -0.00064 2.10754 A20 1.55649 0.00002 0.00000 -0.00289 -0.00261 1.55388 A21 2.09259 0.00000 0.00000 0.00087 0.00060 2.09319 A22 2.09268 -0.00002 0.00000 -0.00067 -0.00070 2.09198 A23 1.68967 -0.00011 0.00000 -0.00297 -0.00290 1.68677 A24 2.14839 -0.00011 0.00000 0.00729 0.00729 2.15568 A25 2.03440 0.00007 0.00000 -0.00312 -0.00287 2.03153 A26 1.48836 -0.00010 0.00000 0.00171 0.00172 1.49008 A27 1.43525 -0.00005 0.00000 -0.00846 -0.00847 1.42679 A28 2.20583 -0.00011 0.00000 0.00051 0.00026 2.20610 A29 1.44127 0.00005 0.00000 0.00751 0.00760 1.44887 A30 0.88548 -0.00019 0.00000 -0.00388 -0.00409 0.88139 A31 1.98287 0.00006 0.00000 -0.00069 -0.00078 1.98208 A32 1.87905 -0.00004 0.00000 -0.00217 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2.30218 A70 1.58172 0.00008 0.00000 0.00533 0.00515 1.58687 A71 1.36317 -0.00019 0.00000 -0.03736 -0.03728 1.32589 A72 2.52628 -0.00001 0.00000 0.02237 0.02144 2.54772 A73 1.71062 0.00006 0.00000 0.01145 0.01111 1.72173 A74 0.97118 -0.00018 0.00000 -0.03814 -0.03793 0.93326 A75 1.86613 0.00018 0.00000 0.00027 -0.00010 1.86603 A76 2.10695 -0.00019 0.00000 -0.00071 0.00004 2.10699 A77 2.20403 0.00002 0.00000 -0.00155 -0.00195 2.20207 A78 1.58765 0.00006 0.00000 0.03855 0.03827 1.62592 A79 1.23831 -0.00005 0.00000 -0.03903 -0.03872 1.19960 A80 1.87613 0.00006 0.00000 0.00801 0.00799 1.88412 A81 2.03069 0.00004 0.00000 0.02521 0.02481 2.05550 A82 1.83142 0.00000 0.00000 0.01109 0.01107 1.84249 A83 1.90457 -0.00021 0.00000 -0.00051 0.00038 1.90495 A84 2.02595 0.00015 0.00000 0.00147 0.00093 2.02688 A85 2.35265 0.00006 0.00000 -0.00097 -0.00132 2.35133 A86 0.88108 -0.00004 0.00000 -0.00031 -0.00053 0.88055 A87 1.87443 0.00007 0.00000 0.00205 0.00184 1.87626 A88 0.85745 -0.00002 0.00000 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-0.81416 0.00001 0.00000 0.00247 0.00244 -0.81173 D99 1.34404 -0.00003 0.00000 0.00565 0.00577 1.34981 D100 -2.90946 -0.00001 0.00000 0.00742 0.00760 -2.90186 D101 0.01583 -0.00002 0.00000 -0.00749 -0.00745 0.00838 D102 2.63529 0.00004 0.00000 0.00263 0.00245 2.63774 D103 1.54297 0.00011 0.00000 0.00380 0.00363 1.54660 D104 1.93707 0.00039 0.00000 0.03438 0.03493 1.97199 D105 -0.03070 0.00002 0.00000 0.01451 0.01445 -0.01625 D106 -2.24809 0.00000 0.00000 0.01204 0.01205 -2.23604 D107 0.04686 0.00002 0.00000 0.02918 0.02897 0.07583 D108 -1.04545 0.00009 0.00000 0.03035 0.03014 -1.01531 D109 -0.65136 0.00036 0.00000 0.06093 0.06144 -0.58992 D110 -2.61912 0.00000 0.00000 0.04106 0.04097 -2.57815 D111 1.44667 -0.00002 0.00000 0.03859 0.03857 1.48524 D112 -2.64731 -0.00010 0.00000 -0.00244 -0.00236 -2.64967 D113 -0.03061 0.00002 0.00000 0.01444 0.01439 -0.01622 D114 -2.01071 -0.00031 0.00000 -0.00007 0.00013 -2.01058 D115 2.18633 0.00006 0.00000 0.01871 0.01896 2.20529 D116 -0.10857 -0.00007 0.00000 -0.02553 -0.02533 -0.13390 D117 2.50812 0.00006 0.00000 -0.00864 -0.00857 2.49955 D118 0.52803 -0.00027 0.00000 -0.02315 -0.02284 0.50519 D119 -1.55812 0.00009 0.00000 -0.00438 -0.00401 -1.56213 D120 -0.97942 0.00004 0.00000 0.03553 0.03537 -0.94404 D121 -1.20581 0.00010 0.00000 0.03500 0.03481 -1.17100 D122 -1.25761 0.00004 0.00000 0.04131 0.04102 -1.21658 D123 3.11469 -0.00013 0.00000 0.00757 0.00724 3.12192 D124 -0.02221 -0.00003 0.00000 0.00849 0.00826 -0.01395 D125 1.31554 -0.00018 0.00000 -0.03176 -0.03192 1.28362 D126 0.83345 -0.00037 0.00000 -0.06927 -0.07004 0.76340 D127 -3.12739 0.00017 0.00000 -0.00169 -0.00141 -3.12879 D128 -0.43621 0.00020 0.00000 -0.00601 -0.00592 -0.44213 D129 -1.83199 -0.00030 0.00000 -0.03293 -0.03322 -1.86521 D130 -2.31408 -0.00049 0.00000 -0.07044 -0.07134 -2.38542 D131 0.00827 0.00005 0.00000 -0.00286 -0.00270 0.00557 D132 2.69944 0.00008 0.00000 -0.00717 -0.00722 2.69223 D133 1.25164 -0.00001 0.00000 -0.03827 -0.03806 1.21357 D134 1.00424 -0.00005 0.00000 -0.04949 -0.04940 0.95483 D135 0.02739 0.00001 0.00000 -0.01078 -0.01055 0.01684 D136 -3.11066 0.00012 0.00000 -0.00860 -0.00817 -3.11883 D137 0.02894 -0.00005 0.00000 -0.01507 -0.01515 0.01379 D138 0.05304 -0.00007 0.00000 -0.02376 -0.02386 0.02918 D139 -0.48551 0.00003 0.00000 -0.01079 -0.01069 -0.49621 D140 -0.87294 -0.00001 0.00000 -0.01196 -0.01166 -0.88460 D141 1.80957 0.00022 0.00000 0.04048 0.04031 1.84987 D142 -1.79409 0.00023 0.00000 0.02925 0.02929 -1.76481 D143 0.03313 -0.00005 0.00000 -0.02091 -0.02098 0.01215 D144 0.05723 -0.00007 0.00000 -0.02960 -0.02969 0.02755 D145 -0.48132 0.00002 0.00000 -0.01663 -0.01652 -0.49785 D146 -0.86875 -0.00001 0.00000 -0.01780 -0.01749 -0.88624 D147 1.81376 0.00022 0.00000 0.03464 0.03448 1.84824 D148 -1.78990 0.00022 0.00000 0.02341 0.02346 -1.76645 D149 -0.42569 -0.00006 0.00000 -0.01216 -0.01212 -0.43781 D150 -0.40159 -0.00008 0.00000 -0.02084 -0.02083 -0.42241 D151 -0.94014 0.00001 0.00000 -0.00787 -0.00766 -0.94781 D152 -1.32757 -0.00002 0.00000 -0.00904 -0.00863 -1.33620 D153 1.35494 0.00021 0.00000 0.04340 0.04334 1.39828 D154 -2.24872 0.00022 0.00000 0.03217 0.03232 -2.21641 D155 0.53156 -0.00008 0.00000 -0.01236 -0.01251 0.51905 D156 0.55566 -0.00011 0.00000 -0.02105 -0.02122 0.53444 D157 0.01710 -0.00001 0.00000 -0.00808 -0.00805 0.00905 D158 -0.37032 -0.00005 0.00000 -0.00925 -0.00902 -0.37934 D159 2.31218 0.00018 0.00000 0.04319 0.04295 2.35513 D160 -1.29148 0.00019 0.00000 0.03196 0.03193 -1.25955 D161 0.92929 -0.00008 0.00000 -0.01532 -0.01553 0.91376 D162 0.95339 -0.00010 0.00000 -0.02401 -0.02424 0.92915 D163 0.41483 -0.00001 0.00000 -0.01104 -0.01108 0.40376 D164 0.02741 -0.00004 0.00000 -0.01221 -0.01204 0.01536 D165 2.70991 0.00019 0.00000 0.04023 0.03993 2.74984 D166 -0.89375 0.00020 0.00000 0.02900 0.02890 -0.86485 D167 -1.77236 -0.00030 0.00000 -0.05919 -0.05912 -1.83147 D168 -1.74826 -0.00033 0.00000 -0.06788 -0.06782 -1.81608 D169 -2.28682 -0.00023 0.00000 -0.05491 -0.05466 -2.34147 D170 -2.67424 -0.00027 0.00000 -0.05608 -0.05562 -2.72987 D171 0.00826 -0.00004 0.00000 -0.00364 -0.00365 0.00461 D172 2.68779 -0.00003 0.00000 -0.01487 -0.01468 2.67311 D173 1.85204 -0.00027 0.00000 -0.05489 -0.05499 1.79705 D174 1.87614 -0.00029 0.00000 -0.06358 -0.06370 1.81244 D175 1.33758 -0.00020 0.00000 -0.05060 -0.05053 1.28705 D176 0.95016 -0.00023 0.00000 -0.05177 -0.05150 0.89866 D177 -2.65052 0.00000 0.00000 0.00067 0.00047 -2.65005 D178 0.02900 0.00001 0.00000 -0.01056 -0.01055 0.01845 D179 0.83460 0.00004 0.00000 0.00202 0.00261 0.83721 D180 0.36726 0.00019 0.00000 0.00082 0.00092 0.36818 D181 0.85907 0.00035 0.00000 0.02912 0.03088 0.88995 D182 -1.49203 -0.00010 0.00000 -0.01959 -0.01953 -1.51156 D183 2.08208 -0.00017 0.00000 -0.00990 -0.00970 2.07237 D184 2.30436 0.00016 0.00000 0.03063 0.03103 2.33539 D185 1.83703 0.00031 0.00000 0.02943 0.02933 1.86636 D186 2.32884 0.00048 0.00000 0.05773 0.05930 2.38814 D187 -0.02226 0.00002 0.00000 0.00902 0.00888 -0.01338 D188 -2.73134 -0.00004 0.00000 0.01871 0.01871 -2.71263 D189 -0.84171 0.00001 0.00000 0.02788 0.02802 -0.81369 D190 -1.30904 0.00016 0.00000 0.02668 0.02632 -1.28272 D191 -0.81723 0.00033 0.00000 0.05497 0.05629 -0.76094 D192 3.11485 -0.00013 0.00000 0.00626 0.00588 3.12073 D193 0.40577 -0.00019 0.00000 0.01596 0.01570 0.42148 Item Value Threshold Converged? Maximum Force 0.000596 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.132150 0.001800 NO RMS Displacement 0.016567 0.001200 NO Predicted change in Energy=-4.520813D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.432542 -0.417235 -2.678208 2 1 0 -0.444456 -0.801501 -3.711671 3 6 0 -1.606086 0.064519 -2.102621 4 1 0 -2.546801 0.079999 -2.673815 5 6 0 -1.608523 0.329444 -0.730882 6 1 0 -2.551842 0.553760 -0.210034 7 6 0 -0.436387 0.101494 -0.014520 8 1 0 -0.451912 0.124798 1.087116 9 6 0 0.890708 0.026547 -2.155567 10 6 0 0.885640 0.328267 -0.663379 11 1 0 1.183777 0.956098 -2.719440 12 1 0 1.673234 -0.743894 -2.386707 13 1 0 1.676885 -0.277265 -0.148996 14 1 0 1.157568 1.409679 -0.505688 15 8 0 -2.342632 -3.146458 -3.016708 16 6 0 -1.788945 -2.780103 -1.992458 17 8 0 -2.576881 -2.783557 -0.825027 18 6 0 -0.414846 -2.313926 -1.652632 19 6 0 -1.765494 -2.359629 0.245379 20 6 0 -0.402009 -2.049954 -0.268020 21 1 0 0.442631 -2.614053 -2.259938 22 8 0 -2.296703 -2.330633 1.343976 23 1 0 0.468552 -2.092200 0.390228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102654 0.000000 3 C 1.393052 2.165275 0.000000 4 H 2.171947 2.504804 1.100657 0.000000 5 C 2.394273 3.393993 1.397090 2.171998 0.000000 6 H 3.395018 4.305725 2.171566 2.508922 1.100659 7 C 2.713730 3.805836 2.393685 3.395020 1.392494 8 H 3.804188 4.887375 3.392665 4.305249 2.164427 9 C 1.490331 2.211286 2.497644 3.476767 2.892686 10 C 2.520499 3.512494 2.889582 3.985617 2.495077 11 H 2.121375 2.593226 2.993111 3.832342 3.484824 12 H 2.150807 2.498691 3.389421 4.309284 3.829326 13 H 3.296390 4.179421 3.835540 4.933748 3.391253 14 H 3.253600 4.211190 3.463732 4.493459 2.978067 15 O 3.348385 3.095944 3.418834 3.251044 4.224430 16 C 2.809489 2.945880 2.852621 3.036244 3.360567 17 O 3.692147 4.099816 3.268979 3.408647 3.261495 18 C 2.156283 2.554984 2.697877 3.364361 3.043336 19 C 3.754600 4.453217 3.378610 3.883802 2.865107 20 C 2.911307 3.663218 3.047385 3.863248 2.707665 21 H 2.401435 2.485919 3.375906 4.045481 3.899926 22 O 4.828474 5.597198 4.253556 4.692157 3.443056 23 H 3.610094 4.396028 3.894850 4.816551 3.381640 6 7 8 9 10 6 H 0.000000 7 C 2.172077 0.000000 8 H 2.505257 1.101992 0.000000 9 C 3.989261 2.520095 3.511022 0.000000 10 C 3.474572 1.490033 2.212392 1.522395 0.000000 11 H 4.518168 3.266783 4.225684 1.126014 2.170356 12 H 4.926771 3.285186 4.163930 1.122208 2.177083 13 H 4.310041 2.151153 2.494275 2.176396 1.121306 14 H 3.818341 2.119737 2.603531 2.169417 1.126173 15 O 4.648957 4.816232 5.578289 4.611292 5.294678 16 C 3.856643 3.747700 4.439582 3.883868 4.310664 17 O 3.393601 3.682683 4.078028 4.657381 4.658179 18 C 3.856354 2.918583 3.668102 2.726761 3.106617 19 C 3.051816 2.809128 2.933666 4.302765 3.883186 20 C 3.377051 2.166604 2.562895 3.089629 2.733182 21 H 4.817055 3.631635 4.416366 2.680380 3.376760 22 O 3.286300 3.349855 3.081942 5.287975 4.607225 23 H 4.060074 2.407286 2.499597 3.338918 2.672584 11 12 13 14 15 11 H 0.000000 12 H 1.800070 0.000000 13 H 2.893358 2.285849 0.000000 14 H 2.259894 2.905516 1.800750 0.000000 15 O 5.418016 4.721906 5.710740 6.270168 0.000000 16 C 4.829574 4.035872 4.655591 5.333545 1.220604 17 O 5.631729 4.966140 4.983276 5.624173 2.233839 18 C 3.792984 2.713658 3.283937 4.201571 2.504031 19 C 5.336890 4.622048 4.042492 4.828673 3.404908 20 C 4.190528 3.240565 2.734665 3.802345 3.538873 21 H 3.675108 2.242309 3.382312 4.447354 2.934936 22 O 6.279147 5.674163 4.715367 5.416934 4.436581 23 H 4.412902 3.313692 2.246067 3.679751 4.541083 16 17 18 19 20 16 C 0.000000 17 O 1.408457 0.000000 18 C 1.490286 2.362177 0.000000 19 C 2.277117 1.408485 2.329975 0.000000 20 C 2.330321 2.361884 1.409609 1.489486 0.000000 21 H 2.253675 3.347410 1.092778 3.349203 2.235925 22 O 3.404649 2.233431 3.538549 1.220631 2.503433 23 H 3.353610 3.351042 2.236702 2.254654 1.092224 21 22 23 21 H 0.000000 22 O 4.535689 0.000000 23 H 2.701182 2.934812 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 -1.296166 -1.358093 0.282407 2 1 0 -1.153404 -2.445079 0.164403 3 6 0 -0.819978 -0.714632 1.422494 4 1 0 -0.313228 -1.282313 2.217723 5 6 0 -0.813318 0.682353 1.438254 6 1 0 -0.299283 1.226420 2.245230 7 6 0 -1.287030 1.355425 0.315040 8 1 0 -1.130421 2.441944 0.218404 9 6 0 -2.401145 -0.748831 -0.510630 10 6 0 -2.402532 0.773314 -0.483082 11 1 0 -3.372649 -1.126915 -0.085024 12 1 0 -2.357911 -1.111501 -1.571739 13 1 0 -2.377868 1.173881 -1.530108 14 1 0 -3.367202 1.132203 -0.026053 15 8 0 1.932440 -2.217608 0.060992 16 6 0 1.454202 -1.137605 -0.246832 17 8 0 2.136300 0.000877 0.224709 18 6 0 0.272501 -0.703282 -1.044266 19 6 0 1.456290 1.139509 -0.249563 20 6 0 0.271998 0.706325 -1.042263 21 1 0 -0.142302 -1.347255 -1.823624 22 8 0 1.939006 2.218962 0.053270 23 1 0 -0.156630 1.353856 -1.810335 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2586686 0.8666627 0.6560882 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.3086517220 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.514373881194E-01 A.U. after 14 cycles Convg = 0.7140D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000249518 0.000123451 -0.000572723 2 1 0.000021513 0.000084451 0.000054957 3 6 -0.000219973 0.000391277 -0.000192575 4 1 -0.000047930 0.000037590 0.000007341 5 6 -0.000509638 0.000344478 -0.000115704 6 1 -0.000029909 0.000004480 0.000020029 7 6 0.000276818 0.000056103 0.000226090 8 1 0.000165683 0.000040544 0.000259831 9 6 0.000114084 -0.000059948 -0.000378424 10 6 -0.000139854 0.000310546 0.000009237 11 1 -0.000096282 0.000096616 0.000056560 12 1 0.000161469 -0.000190685 -0.000115874 13 1 0.000451769 -0.000353482 0.000426928 14 1 0.000045761 0.000027671 0.000067883 15 8 0.000017531 -0.000119906 -0.000283476 16 6 0.000557886 -0.000559853 -0.000538125 17 8 0.000594506 -0.000225638 -0.000199871 18 6 -0.000832314 0.000109062 0.001606807 19 6 0.000685950 0.000038280 0.000882336 20 6 -0.001323057 0.000050432 -0.001725580 21 1 -0.000094922 -0.000014734 -0.000034305 22 8 -0.000008719 0.000053565 0.000419067 23 1 -0.000039888 -0.000244300 0.000119592 ------------------------------------------------------------------- Cartesian Forces: Max 0.001725580 RMS 0.000436673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000417723 RMS 0.000099186 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02435 0.00036 0.00101 0.00229 0.00294 Eigenvalues --- 0.00514 0.00540 0.00572 0.00652 0.00682 Eigenvalues --- 0.00712 0.00921 0.00953 0.01054 0.01109 Eigenvalues --- 0.01211 0.01347 0.01391 0.01427 0.01588 Eigenvalues --- 0.01715 0.02001 0.02201 0.02228 0.02475 Eigenvalues --- 0.02989 0.03241 0.03479 0.03707 0.04327 Eigenvalues --- 0.04913 0.05019 0.05133 0.05269 0.05443 Eigenvalues --- 0.06006 0.06398 0.07507 0.08379 0.11616 Eigenvalues --- 0.13855 0.15750 0.18164 0.22820 0.23298 Eigenvalues --- 0.24349 0.25392 0.25643 0.26667 0.27173 Eigenvalues --- 0.28491 0.31525 0.32253 0.33015 0.33717 Eigenvalues --- 0.35360 0.36222 0.38041 0.40764 0.45298 Eigenvalues --- 0.62548 1.16365 1.17471 Eigenvectors required to have negative eigenvalues: R5 R19 R8 R21 R6 1 0.33643 0.29496 0.20569 0.20382 0.18096 R20 R12 R4 R18 D177 1 0.16391 0.16165 0.13501 0.13012 -0.12918 RFO step: Lambda0=1.800990452D-06 Lambda=-1.11467609D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00948966 RMS(Int)= 0.00012254 Iteration 2 RMS(Cart)= 0.00008233 RMS(Int)= 0.00006888 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08371 -0.00014 0.00000 -0.00019 -0.00013 2.08358 R2 2.63249 0.00028 0.00000 0.00043 0.00041 2.63290 R3 2.81632 0.00000 0.00000 0.00055 0.00057 2.81689 R4 5.30917 -0.00004 0.00000 0.02967 0.02966 5.33883 R5 4.07478 0.00021 0.00000 0.00956 0.00952 4.08430 R6 4.53805 0.00007 0.00000 -0.00221 -0.00221 4.53584 R7 5.56691 -0.00010 0.00000 0.01632 0.01640 5.58331 R8 4.82822 0.00019 0.00000 0.01129 0.01117 4.83939 R9 2.07994 0.00004 0.00000 -0.00009 -0.00009 2.07986 R10 2.64012 0.00027 0.00000 -0.00019 -0.00019 2.63993 R11 5.39067 0.00021 0.00000 0.06109 0.06108 5.45175 R12 5.09825 0.00022 0.00000 0.01424 0.01427 5.11252 R13 2.07994 0.00004 0.00000 -0.00008 -0.00008 2.07987 R14 2.63143 0.00038 0.00000 0.00121 0.00116 2.63259 R15 5.41427 0.00016 0.00000 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-0.02522 -0.02520 -2.36667 D170 -2.72987 -0.00015 0.00000 -0.02839 -0.02831 -2.75817 D171 0.00461 -0.00004 0.00000 -0.00460 -0.00463 -0.00002 D172 2.67311 -0.00013 0.00000 -0.02171 -0.02169 2.65142 D173 1.79705 -0.00002 0.00000 -0.02284 -0.02287 1.77418 D174 1.81244 -0.00004 0.00000 -0.03039 -0.03042 1.78202 D175 1.28705 0.00001 0.00000 -0.02066 -0.02066 1.26639 D176 0.89866 -0.00005 0.00000 -0.02383 -0.02377 0.87489 D177 -2.65005 0.00006 0.00000 -0.00005 -0.00009 -2.65014 D178 0.01845 -0.00002 0.00000 -0.01715 -0.01715 0.00130 D179 0.83721 0.00007 0.00000 -0.00060 -0.00051 0.83670 D180 0.36818 0.00017 0.00000 -0.00525 -0.00534 0.36284 D181 0.88995 0.00031 0.00000 0.00835 0.00870 0.89866 D182 -1.51156 -0.00001 0.00000 -0.01045 -0.01044 -1.52200 D183 2.07237 0.00002 0.00000 0.00458 0.00453 2.07690 D184 2.33539 0.00010 0.00000 0.01775 0.01782 2.35322 D185 1.86636 0.00020 0.00000 0.01310 0.01299 1.87936 D186 2.38814 0.00034 0.00000 0.02670 0.02704 2.41517 D187 -0.01338 0.00002 0.00000 0.00790 0.00790 -0.00548 D188 -2.71263 0.00005 0.00000 0.02293 0.02286 -2.68977 D189 -0.81369 -0.00001 0.00000 0.01609 0.01614 -0.79755 D190 -1.28272 0.00009 0.00000 0.01145 0.01131 -1.27141 D191 -0.76094 0.00023 0.00000 0.02505 0.02535 -0.73559 D192 3.12073 -0.00009 0.00000 0.00625 0.00621 3.12694 D193 0.42148 -0.00006 0.00000 0.02128 0.02118 0.44265 Item Value Threshold Converged? Maximum Force 0.000418 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.064792 0.001800 NO RMS Displacement 0.009507 0.001200 NO Predicted change in Energy=-5.827054D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.437826 -0.411242 -2.679538 2 1 0 -0.454128 -0.796925 -3.712338 3 6 0 -1.607434 0.076918 -2.100817 4 1 0 -2.549776 0.097872 -2.669059 5 6 0 -1.604198 0.343015 -0.729408 6 1 0 -2.543939 0.576083 -0.206026 7 6 0 -0.431872 0.105074 -0.015413 8 1 0 -0.443536 0.132473 1.086393 9 6 0 0.888537 0.030025 -2.161822 10 6 0 0.891218 0.320632 -0.666921 11 1 0 1.174783 0.965663 -2.719340 12 1 0 1.671818 -0.736722 -2.405273 13 1 0 1.676781 -0.298033 -0.158249 14 1 0 1.177466 1.397163 -0.501477 15 8 0 -2.320731 -3.180744 -3.018362 16 6 0 -1.779247 -2.800867 -1.992541 17 8 0 -2.572401 -2.815153 -0.828116 18 6 0 -0.416541 -2.309367 -1.646113 19 6 0 -1.776399 -2.367681 0.244437 20 6 0 -0.414659 -2.041472 -0.262809 21 1 0 0.448414 -2.599655 -2.247463 22 8 0 -2.315031 -2.337445 1.339320 23 1 0 0.451634 -2.085416 0.401325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102584 0.000000 3 C 1.393270 2.165806 0.000000 4 H 2.172474 2.506159 1.100612 0.000000 5 C 2.394230 3.394112 1.396990 2.171741 0.000000 6 H 3.395406 4.306586 2.171737 2.509034 1.100619 7 C 2.713703 3.805438 2.394087 3.395204 1.393109 8 H 3.804983 4.887915 3.393531 4.305911 2.165317 9 C 1.490633 2.211492 2.497157 3.476189 2.891972 10 C 2.520442 3.511902 2.891144 3.987308 2.496298 11 H 2.120840 2.597328 2.985493 3.824648 3.474227 12 H 2.152151 2.496335 3.392373 4.311379 3.834923 13 H 3.292609 4.173872 3.834087 4.932007 3.391457 14 H 3.259363 4.217315 3.472262 4.503210 2.983426 15 O 3.366047 3.106188 3.458763 3.305117 4.262582 16 C 2.825187 2.954560 2.884941 3.074748 3.392660 17 O 3.709847 4.108414 3.303787 3.446056 3.304722 18 C 2.161319 2.560894 2.705427 3.375191 3.047295 19 C 3.764182 4.457774 3.391877 3.894294 2.885464 20 C 2.915264 3.667384 3.047714 3.863361 2.705272 21 H 2.400263 2.492043 3.378174 4.055064 3.895769 22 O 4.835843 5.599590 4.261970 4.696060 3.459738 23 H 3.617419 4.404865 3.895660 4.816894 3.376726 6 7 8 9 10 6 H 0.000000 7 C 2.172328 0.000000 8 H 2.505759 1.102208 0.000000 9 C 3.988134 2.521148 3.512238 0.000000 10 C 3.475339 1.490468 2.211579 1.522888 0.000000 11 H 4.505265 3.260855 4.218621 1.126135 2.170000 12 H 4.932824 3.293261 4.173962 1.122808 2.179266 13 H 4.310549 2.151584 2.496039 2.177901 1.121874 14 H 3.822344 2.120311 2.597772 2.170090 1.126157 15 O 4.698170 4.835503 5.599132 4.619751 5.301464 16 C 3.896174 3.764167 4.457403 3.893544 4.316527 17 O 3.447940 3.710806 4.109247 4.674603 4.675018 18 C 3.863352 2.913580 3.664683 2.727993 3.096118 19 C 3.075350 2.826622 2.955703 4.317518 3.895353 20 C 3.374707 2.160824 2.558753 3.097688 2.729131 21 H 4.817359 3.615593 4.401669 2.667633 3.349965 22 O 3.305925 3.368603 3.109174 5.303373 4.622814 23 H 4.052889 2.398437 2.487907 3.351970 2.668979 11 12 13 14 15 11 H 0.000000 12 H 1.801054 0.000000 13 H 2.899675 2.289452 0.000000 14 H 2.259450 2.902118 1.800225 0.000000 15 O 5.431457 4.721183 5.698277 6.287235 0.000000 16 C 4.841620 4.042387 4.644667 5.346857 1.220581 17 O 5.649132 4.982038 4.983991 5.649054 2.234764 18 C 3.796045 2.722275 3.262085 4.193974 2.503658 19 C 5.348330 4.644480 4.045991 4.843114 3.406351 20 C 4.195680 3.262807 2.724818 3.796846 3.538943 21 H 3.669030 2.234310 3.342329 4.422052 2.932595 22 O 6.289837 5.699057 4.726148 5.434461 4.438533 23 H 4.423865 3.344372 2.238045 3.670183 4.536519 16 17 18 19 20 16 C 0.000000 17 O 1.408965 0.000000 18 C 1.489480 2.360651 0.000000 19 C 2.278537 1.408624 2.329548 0.000000 20 C 2.330398 2.360933 1.409007 1.489310 0.000000 21 H 2.251210 3.344594 1.092720 3.348607 2.235020 22 O 3.406335 2.234328 3.538059 1.220576 2.503164 23 H 3.349522 3.344971 2.235148 2.251314 1.092460 21 22 23 21 H 0.000000 22 O 4.535459 0.000000 23 H 2.698246 2.932198 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 1.300552 1.356221 0.297476 2 1 0 1.151396 2.443647 0.192841 3 6 0 0.839555 0.697209 1.435187 4 1 0 0.339699 1.252784 2.243165 5 6 0 0.839700 -0.699781 1.434494 6 1 0 0.340206 -1.256249 2.242089 7 6 0 1.300162 -1.357482 0.296004 8 1 0 1.150146 -2.444267 0.189910 9 6 0 2.402181 0.761376 -0.511573 10 6 0 2.402215 -0.761512 -0.511334 11 1 0 3.375125 1.129690 -0.080404 12 1 0 2.356697 1.145123 -1.565787 13 1 0 2.358758 -1.144328 -1.564977 14 1 0 3.374617 -1.129759 -0.078831 15 8 0 -1.943854 2.220514 0.058517 16 6 0 -1.463698 1.140065 -0.244632 17 8 0 -2.152081 0.001219 0.218339 18 6 0 -0.275527 0.703717 -1.029744 19 6 0 -1.465658 -1.138471 -0.244427 20 6 0 -0.276646 -0.705289 -1.029697 21 1 0 0.144610 1.347775 -1.806089 22 8 0 -1.947997 -2.218017 0.058453 23 1 0 0.143180 -1.350470 -1.804911 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581888 0.8599218 0.6520408 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7721443795 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515010427951E-01 A.U. after 18 cycles Convg = 0.7961D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000210206 -0.000220956 -0.000174949 2 1 -0.000011626 -0.000008563 0.000131124 3 6 -0.000043939 0.000110512 0.000062134 4 1 -0.000005021 0.000025439 -0.000019728 5 6 -0.000325666 0.000043873 -0.000201468 6 1 -0.000018753 0.000017351 0.000002999 7 6 0.000178070 -0.000156408 0.000093514 8 1 0.000041642 0.000030296 0.000135157 9 6 -0.000035577 -0.000110970 -0.000103667 10 6 0.000026627 0.000147389 -0.000058393 11 1 -0.000009283 -0.000018142 0.000016978 12 1 -0.000181634 0.000152947 0.000121428 13 1 0.000207543 -0.000248716 0.000164854 14 1 -0.000011189 0.000023153 -0.000040419 15 8 0.000015333 -0.000051623 -0.000017582 16 6 0.000211101 -0.000066956 -0.000077692 17 8 0.000160660 -0.000004877 -0.000203653 18 6 -0.000299606 0.000273867 0.000061474 19 6 0.000172905 -0.000014152 0.000431848 20 6 -0.000466228 0.000337086 -0.000626162 21 1 0.000056367 -0.000088835 -0.000054332 22 8 -0.000058706 -0.000013823 0.000182742 23 1 0.000186773 -0.000157890 0.000173791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000626162 RMS 0.000171373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000238283 RMS 0.000041338 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02439 0.00055 0.00104 0.00228 0.00276 Eigenvalues --- 0.00512 0.00539 0.00571 0.00652 0.00682 Eigenvalues --- 0.00712 0.00920 0.00953 0.01052 0.01107 Eigenvalues --- 0.01210 0.01346 0.01390 0.01426 0.01585 Eigenvalues --- 0.01714 0.02000 0.02200 0.02227 0.02474 Eigenvalues --- 0.02985 0.03239 0.03478 0.03704 0.04321 Eigenvalues --- 0.04904 0.05030 0.05130 0.05258 0.05434 Eigenvalues --- 0.06001 0.06390 0.07503 0.08374 0.11588 Eigenvalues --- 0.13838 0.15734 0.18153 0.22786 0.23270 Eigenvalues --- 0.24337 0.25377 0.25611 0.26654 0.27158 Eigenvalues --- 0.28466 0.31509 0.32239 0.33010 0.33710 Eigenvalues --- 0.35351 0.36217 0.38022 0.40733 0.45267 Eigenvalues --- 0.62527 1.16363 1.17467 Eigenvectors required to have negative eigenvalues: R5 R19 R8 R21 R6 1 0.33514 0.29546 0.20458 0.20441 0.18072 R20 R12 R4 D177 R18 1 0.16458 0.16002 0.13323 -0.12873 0.12813 RFO step: Lambda0=8.946403020D-07 Lambda=-6.92848693D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00181544 RMS(Int)= 0.00000448 Iteration 2 RMS(Cart)= 0.00000313 RMS(Int)= 0.00000258 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08358 -0.00009 0.00000 -0.00044 -0.00044 2.08314 R2 2.63290 0.00013 0.00000 -0.00058 -0.00058 2.63232 R3 2.81689 -0.00004 0.00000 -0.00029 -0.00029 2.81660 R4 5.33883 -0.00005 0.00000 0.00847 0.00847 5.34730 R5 4.08430 -0.00002 0.00000 0.00280 0.00280 4.08710 R6 4.53584 0.00000 0.00000 -0.00137 -0.00137 4.53447 R7 5.58331 -0.00006 0.00000 0.00569 0.00569 5.58900 R8 4.83939 -0.00003 0.00000 0.00074 0.00074 4.84013 R9 2.07986 0.00001 0.00000 0.00003 0.00003 2.07989 R10 2.63993 0.00001 0.00000 0.00058 0.00058 2.64051 R11 5.45175 0.00002 0.00000 0.01256 0.01255 5.46430 R12 5.11252 0.00002 0.00000 0.00293 0.00293 5.11545 R13 2.07987 0.00002 0.00000 0.00002 0.00002 2.07989 R14 2.63259 0.00024 0.00000 -0.00010 -0.00011 2.63249 R15 5.45274 0.00006 0.00000 0.01027 0.01027 5.46301 R16 2.08287 0.00008 0.00000 0.00041 0.00042 2.08329 R17 2.81658 0.00003 0.00000 0.00002 0.00002 2.81660 R18 5.34154 -0.00005 0.00000 0.00755 0.00755 5.34909 R19 4.08337 -0.00003 0.00000 0.00266 0.00266 4.08603 R20 4.53239 0.00007 0.00000 0.00162 0.00163 4.53402 R21 4.83534 0.00005 0.00000 0.00418 0.00418 4.83952 R22 2.87784 -0.00001 0.00000 -0.00005 -0.00005 2.87779 R23 2.12809 -0.00003 0.00000 0.00000 0.00000 2.12808 R24 2.12180 -0.00019 0.00000 -0.00090 -0.00091 2.12089 R25 5.15516 -0.00003 0.00000 -0.00023 -0.00023 5.15493 R26 2.12003 0.00018 0.00000 0.00082 0.00081 2.12085 R27 2.12813 0.00001 0.00000 -0.00006 -0.00006 2.12807 R28 5.15731 0.00001 0.00000 -0.00299 -0.00299 5.15432 R29 5.14435 -0.00005 0.00000 0.00033 0.00033 5.14469 R30 5.14916 0.00003 0.00000 -0.00921 -0.00922 5.13994 R31 2.30656 0.00002 0.00000 -0.00004 -0.00004 2.30653 R32 2.66256 -0.00001 0.00000 -0.00015 -0.00015 2.66241 R33 2.81471 -0.00014 0.00000 -0.00044 -0.00044 2.81427 R34 2.66191 0.00013 0.00000 0.00047 0.00047 2.66238 R35 2.66264 0.00002 0.00000 -0.00069 -0.00068 2.66196 R36 2.06494 0.00009 0.00000 0.00034 0.00034 2.06528 R37 2.81439 -0.00005 0.00000 -0.00001 -0.00001 2.81438 R38 2.30655 0.00019 0.00000 -0.00003 -0.00003 2.30652 R39 2.06445 0.00021 0.00000 0.00086 0.00086 2.06531 A1 2.09350 -0.00001 0.00000 0.00057 0.00057 2.09408 A2 2.02866 0.00003 0.00000 0.00035 0.00035 2.02901 A3 1.42544 0.00001 0.00000 -0.00047 -0.00047 1.42496 A4 2.09321 -0.00002 0.00000 -0.00034 -0.00034 2.09288 A5 2.15871 0.00000 0.00000 0.00072 0.00072 2.15943 A6 2.19989 -0.00002 0.00000 -0.00235 -0.00235 2.19755 A7 1.44934 0.00000 0.00000 -0.00162 -0.00162 1.44772 A8 0.87677 -0.00001 0.00000 -0.00110 -0.00110 0.87567 A9 2.10711 -0.00001 0.00000 0.00012 0.00012 2.10723 A10 2.06299 0.00001 0.00000 0.00031 0.00031 2.06329 A11 2.10041 -0.00001 0.00000 -0.00037 -0.00037 2.10004 A12 1.55817 0.00003 0.00000 0.00148 0.00148 1.55966 A13 2.07197 0.00000 0.00000 0.00049 0.00049 2.07246 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-2.68977 0.00002 0.00000 0.00279 0.00278 -2.68698 D189 -0.79755 0.00000 0.00000 0.00079 0.00079 -0.79676 D190 -1.27141 0.00001 0.00000 0.00260 0.00260 -1.26881 D191 -0.73559 0.00009 0.00000 0.00627 0.00628 -0.72931 D192 3.12694 -0.00003 0.00000 -0.00018 -0.00018 3.12676 D193 0.44265 -0.00001 0.00000 0.00181 0.00181 0.44446 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.013960 0.001800 NO RMS Displacement 0.001816 0.001200 NO Predicted change in Energy=-3.024908D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.438500 -0.409271 -2.680449 2 1 0 -0.454841 -0.795934 -3.712633 3 6 0 -1.607370 0.079784 -2.101732 4 1 0 -2.549796 0.101746 -2.669832 5 6 0 -1.604113 0.346241 -0.730080 6 1 0 -2.543820 0.580512 -0.207153 7 6 0 -0.432248 0.107600 -0.015671 8 1 0 -0.443475 0.136013 1.086333 9 6 0 0.887929 0.030465 -2.162043 10 6 0 0.891748 0.318916 -0.666755 11 1 0 1.173988 0.967038 -2.718082 12 1 0 1.670749 -0.735843 -2.406148 13 1 0 1.674920 -0.304040 -0.158688 14 1 0 1.182174 1.394098 -0.500049 15 8 0 -2.318604 -3.188132 -3.017109 16 6 0 -1.778357 -2.804654 -1.992000 17 8 0 -2.571062 -2.820503 -0.827385 18 6 0 -0.417447 -2.308558 -1.646055 19 6 0 -1.776637 -2.369682 0.245263 20 6 0 -0.416098 -2.040361 -0.263176 21 1 0 0.448429 -2.596449 -2.247556 22 8 0 -2.315222 -2.340714 1.340183 23 1 0 0.450589 -2.084076 0.401205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102352 0.000000 3 C 1.392963 2.165690 0.000000 4 H 2.172284 2.506412 1.100630 0.000000 5 C 2.394450 3.394262 1.397296 2.171803 0.000000 6 H 3.395473 4.306604 2.171888 2.508793 1.100630 7 C 2.714450 3.805839 2.394438 3.395380 1.393053 8 H 3.806049 4.888633 3.394344 4.306569 2.165787 9 C 1.490479 2.211402 2.496516 3.475757 2.891454 10 C 2.520869 3.511917 2.891700 3.987944 2.496813 11 H 2.120321 2.598132 2.983800 3.823300 3.472087 12 H 2.151935 2.495726 3.391752 4.310926 3.834687 13 H 3.291945 4.172334 3.833558 4.931402 3.391373 14 H 3.260809 4.218620 3.474819 4.506188 2.985685 15 O 3.371972 3.111266 3.467426 3.316225 4.269987 16 C 2.829671 2.957572 2.891585 3.082488 3.398667 17 O 3.714258 4.111196 3.311243 3.454650 3.312511 18 C 2.162801 2.561285 2.706980 3.377069 3.048794 19 C 3.767441 4.459683 3.396604 3.899168 2.890899 20 C 2.916190 3.667268 3.048677 3.864360 2.706519 21 H 2.399539 2.490824 3.377840 4.055604 3.895521 22 O 4.839219 5.601635 4.266924 4.701154 3.465745 23 H 3.618293 4.404858 3.896431 4.817820 3.377579 6 7 8 9 10 6 H 0.000000 7 C 2.172337 0.000000 8 H 2.506419 1.102428 0.000000 9 C 3.987613 2.521058 3.512226 0.000000 10 C 3.476031 1.490480 2.211242 1.522861 0.000000 11 H 4.502918 3.259088 4.216677 1.126134 2.169715 12 H 4.932643 3.293687 4.174626 1.122329 2.178267 13 H 4.310748 2.151757 2.496261 2.178229 1.122304 14 H 3.825016 2.120391 2.596559 2.169862 1.126124 15 O 4.706300 4.840332 5.603953 4.623025 5.303763 16 C 3.902687 3.768170 4.461566 3.895626 4.317687 17 O 3.457215 3.715803 4.114601 4.676961 4.676837 18 C 3.865052 2.914822 3.666409 2.727872 3.094614 19 C 3.081704 2.830618 2.960276 4.319230 3.896231 20 C 3.376287 2.162234 2.560963 3.097500 2.727549 21 H 4.817664 3.615078 4.401893 2.664799 3.345866 22 O 3.313618 3.373154 3.114812 5.305493 4.624509 23 H 4.054209 2.399298 2.489487 3.351536 2.666370 11 12 13 14 15 11 H 0.000000 12 H 1.801077 0.000000 13 H 2.901219 2.288569 0.000000 14 H 2.258787 2.899753 1.800833 0.000000 15 O 5.436272 4.722492 5.695330 6.291889 0.000000 16 C 4.844502 4.043245 4.641037 5.349783 1.220562 17 O 5.652045 4.983097 4.980774 5.653034 2.234676 18 C 3.796241 2.722450 3.257046 4.193063 2.503565 19 C 5.349888 4.645845 4.042684 4.845214 3.406855 20 C 4.195162 3.263284 2.719941 3.795535 3.538510 21 H 3.666916 2.231831 3.335085 4.417763 2.932366 22 O 6.291687 5.700751 4.723969 5.437559 4.438933 23 H 4.422957 3.344809 2.231813 3.666765 4.535663 16 17 18 19 20 16 C 0.000000 17 O 1.408886 0.000000 18 C 1.489250 2.360162 0.000000 19 C 2.279155 1.408873 2.329853 0.000000 20 C 2.329963 2.360260 1.408646 1.489305 0.000000 21 H 2.251052 3.344310 1.092898 3.349103 2.234817 22 O 3.406891 2.234727 3.538389 1.220558 2.503526 23 H 3.348860 3.343970 2.234983 2.250872 1.092913 21 22 23 21 H 0.000000 22 O 4.535971 0.000000 23 H 2.697863 2.932107 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 1.302506 1.356834 0.298796 2 1 0 1.151996 2.443880 0.194596 3 6 0 0.844804 0.696648 1.436781 4 1 0 0.346867 1.251126 2.246718 5 6 0 0.845603 -0.700648 1.435194 6 1 0 0.348660 -1.257665 2.244000 7 6 0 1.303413 -1.357613 0.295281 8 1 0 1.154547 -2.444750 0.188882 9 6 0 2.401694 0.762546 -0.513691 10 6 0 2.401201 -0.760311 -0.516890 11 1 0 3.375641 1.129182 -0.083363 12 1 0 2.354422 1.147645 -1.566823 13 1 0 2.351362 -1.140917 -1.571509 14 1 0 3.375897 -1.129593 -0.090563 15 8 0 -1.948191 2.220026 0.057816 16 6 0 -1.466195 1.139961 -0.243700 17 8 0 -2.154378 0.000672 0.218235 18 6 0 -0.276835 0.704159 -1.026877 19 6 0 -1.466900 -1.139193 -0.243289 20 6 0 -0.277591 -0.704487 -1.027257 21 1 0 0.144204 1.348625 -1.802646 22 8 0 -1.949340 -2.218907 0.058760 23 1 0 0.141476 -1.349237 -1.803876 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577672 0.8584398 0.6511898 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6482680451 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515043832560E-01 A.U. after 13 cycles Convg = 0.3399D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034335 0.000012483 -0.000046500 2 1 -0.000014465 -0.000017225 -0.000004110 3 6 -0.000051368 0.000007937 0.000028334 4 1 -0.000002766 0.000000596 -0.000004731 5 6 0.000038029 -0.000037109 0.000010587 6 1 0.000001940 0.000001005 -0.000003260 7 6 -0.000037762 0.000072849 0.000069653 8 1 -0.000027611 -0.000024072 -0.000033144 9 6 -0.000024052 0.000065232 -0.000021373 10 6 0.000000783 0.000079925 0.000026106 11 1 0.000031496 -0.000012639 -0.000023156 12 1 0.000030648 -0.000030720 -0.000025934 13 1 0.000055682 -0.000045893 0.000045281 14 1 0.000015127 0.000009638 -0.000004022 15 8 0.000007669 -0.000019095 -0.000042441 16 6 0.000105452 0.000015029 -0.000034765 17 8 -0.000056729 0.000006238 0.000019681 18 6 -0.000052547 0.000006522 0.000223698 19 6 0.000106513 -0.000033824 0.000058080 20 6 -0.000098287 -0.000012755 -0.000269728 21 1 -0.000033260 -0.000038704 -0.000014717 22 8 -0.000009454 -0.000001104 0.000038857 23 1 -0.000019374 -0.000004314 0.000007604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269728 RMS 0.000056889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000073065 RMS 0.000011782 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02461 0.00070 0.00105 0.00229 0.00261 Eigenvalues --- 0.00511 0.00542 0.00573 0.00651 0.00682 Eigenvalues --- 0.00716 0.00922 0.00953 0.01046 0.01103 Eigenvalues --- 0.01211 0.01344 0.01390 0.01426 0.01587 Eigenvalues --- 0.01714 0.02000 0.02200 0.02227 0.02474 Eigenvalues --- 0.02985 0.03238 0.03483 0.03703 0.04321 Eigenvalues --- 0.04902 0.05032 0.05130 0.05257 0.05433 Eigenvalues --- 0.05999 0.06388 0.07502 0.08374 0.11558 Eigenvalues --- 0.13834 0.15729 0.18151 0.22778 0.23265 Eigenvalues --- 0.24336 0.25374 0.25603 0.26651 0.27155 Eigenvalues --- 0.28463 0.31506 0.32237 0.33009 0.33709 Eigenvalues --- 0.35349 0.36216 0.38018 0.40728 0.45261 Eigenvalues --- 0.62524 1.16363 1.17465 Eigenvectors required to have negative eigenvalues: R5 R19 R21 R8 R6 1 0.33584 0.29585 0.20522 0.20453 0.17948 R20 R12 R4 R18 D177 1 0.16365 0.16094 0.13885 0.13415 -0.12744 RFO step: Lambda0=5.958269658D-08 Lambda=-5.98382318D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036117 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08314 0.00000 0.00000 0.00000 0.00000 2.08314 R2 2.63232 0.00003 0.00000 0.00021 0.00021 2.63253 R3 2.81660 0.00000 0.00000 0.00005 0.00005 2.81664 R4 5.34730 -0.00001 0.00000 0.00131 0.00131 5.34861 R5 4.08710 0.00002 0.00000 -0.00013 -0.00013 4.08697 R6 4.53447 0.00001 0.00000 0.00030 0.00030 4.53477 R7 5.58900 -0.00002 0.00000 0.00042 0.00042 5.58942 R8 4.84013 0.00002 0.00000 -0.00039 -0.00039 4.83974 R9 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R10 2.64051 0.00001 0.00000 -0.00011 -0.00011 2.64040 R11 5.46430 0.00000 0.00000 0.00173 0.00173 5.46603 R12 5.11545 0.00001 0.00000 -0.00037 -0.00037 5.11508 R13 2.07989 0.00000 0.00000 0.00001 0.00001 2.07990 R14 2.63249 -0.00002 0.00000 -0.00001 -0.00001 2.63247 R15 5.46301 -0.00001 0.00000 0.00168 0.00168 5.46469 R16 2.08329 -0.00003 0.00000 -0.00011 -0.00011 2.08317 R17 2.81660 0.00002 0.00000 0.00015 0.00015 2.81675 R18 5.34909 0.00000 0.00000 0.00225 0.00225 5.35135 R19 4.08603 0.00002 0.00000 -0.00035 -0.00035 4.08568 R20 4.53402 0.00001 0.00000 -0.00106 -0.00106 4.53296 R21 4.83952 0.00000 0.00000 -0.00084 -0.00084 4.83868 R22 2.87779 0.00002 0.00000 0.00018 0.00018 2.87797 R23 2.12808 0.00001 0.00000 -0.00001 -0.00001 2.12807 R24 2.12089 0.00003 0.00000 0.00017 0.00017 2.12107 R25 5.15493 0.00003 0.00000 0.00087 0.00087 5.15580 R26 2.12085 0.00004 0.00000 0.00022 0.00022 2.12107 R27 2.12807 0.00001 0.00000 -0.00003 -0.00003 2.12803 R28 5.15432 0.00003 0.00000 0.00031 0.00031 5.15463 R29 5.14469 0.00002 0.00000 0.00152 0.00152 5.14620 R30 5.13994 0.00003 0.00000 -0.00013 -0.00013 5.13982 R31 2.30653 0.00004 0.00000 0.00002 0.00002 2.30655 R32 2.66241 0.00003 0.00000 0.00011 0.00011 2.66251 R33 2.81427 -0.00002 0.00000 -0.00007 -0.00007 2.81421 R34 2.66238 0.00000 0.00000 0.00009 0.00009 2.66247 R35 2.66196 -0.00007 0.00000 -0.00023 -0.00023 2.66173 R36 2.06528 0.00000 0.00000 -0.00003 -0.00003 2.06525 R37 2.81438 -0.00002 0.00000 0.00006 0.00006 2.81444 R38 2.30652 0.00004 0.00000 0.00002 0.00002 2.30654 R39 2.06531 0.00000 0.00000 0.00003 0.00003 2.06534 A1 2.09408 0.00000 0.00000 -0.00010 -0.00010 2.09397 A2 2.02901 0.00000 0.00000 0.00021 0.00021 2.02922 A3 1.42496 0.00000 0.00000 -0.00012 -0.00012 1.42485 A4 2.09288 -0.00001 0.00000 -0.00013 -0.00013 2.09275 A5 2.15943 -0.00002 0.00000 -0.00023 -0.00023 2.15920 A6 2.19755 0.00000 0.00000 0.00022 0.00022 2.19776 A7 1.44772 0.00001 0.00000 0.00051 0.00051 1.44823 A8 0.87567 -0.00001 0.00000 -0.00043 -0.00043 0.87525 A9 2.10723 -0.00001 0.00000 -0.00003 -0.00003 2.10720 A10 2.06329 0.00000 0.00000 -0.00007 -0.00007 2.06323 A11 2.10004 0.00001 0.00000 0.00010 0.00010 2.10014 A12 1.55966 0.00000 0.00000 0.00001 0.00001 1.55967 A13 2.07246 0.00000 0.00000 -0.00008 -0.00008 2.07238 A14 1.72451 0.00000 0.00000 0.00012 0.00012 1.72463 A15 1.57277 -0.00001 0.00000 -0.00002 -0.00002 1.57276 A16 2.10017 0.00000 0.00000 -0.00005 -0.00005 2.10012 A17 2.06317 0.00001 0.00000 0.00013 0.00013 2.06330 A18 1.72329 0.00000 0.00000 -0.00019 -0.00019 1.72309 A19 2.10718 -0.00001 0.00000 -0.00006 -0.00006 2.10712 A20 1.55952 0.00000 0.00000 0.00001 0.00001 1.55952 A21 2.09400 0.00000 0.00000 -0.00017 -0.00017 2.09383 A22 2.09318 0.00000 0.00000 0.00004 0.00004 2.09323 A23 1.68883 -0.00001 0.00000 -0.00045 -0.00045 1.68837 A24 2.15930 -0.00001 0.00000 -0.00035 -0.00035 2.15895 A25 2.02868 0.00001 0.00000 0.00033 0.00033 2.02901 A26 1.49630 -0.00001 0.00000 -0.00035 -0.00035 1.49595 A27 1.42388 0.00000 0.00000 -0.00032 -0.00032 1.42356 A28 2.19721 0.00000 0.00000 -0.00013 -0.00013 2.19708 A29 1.44905 0.00000 0.00000 0.00029 0.00029 1.44934 A30 0.87539 -0.00001 0.00000 -0.00036 -0.00036 0.87503 A31 1.98191 0.00000 0.00000 0.00003 0.00003 1.98194 A32 1.87517 0.00001 0.00000 0.00018 0.00018 1.87535 A33 1.92158 -0.00001 0.00000 -0.00019 -0.00019 1.92139 A34 1.90356 0.00001 0.00000 0.00015 0.00015 1.90370 A35 1.91893 0.00000 0.00000 0.00004 0.00004 1.91897 A36 1.54868 -0.00001 0.00000 -0.00017 -0.00017 1.54851 A37 1.85801 0.00000 0.00000 -0.00022 -0.00022 1.85779 A38 2.76000 0.00000 0.00000 -0.00005 -0.00005 2.75995 A39 1.98214 0.00000 0.00000 -0.00008 -0.00008 1.98206 A40 1.92136 -0.00001 0.00000 -0.00017 -0.00017 1.92119 A41 1.87527 0.00001 0.00000 0.00035 0.00035 1.87562 A42 1.91890 -0.00001 0.00000 -0.00008 -0.00008 1.91882 A43 1.90376 0.00000 0.00000 0.00006 0.00006 1.90382 A44 1.55104 -0.00001 0.00000 0.00010 0.00010 1.55113 A45 1.85769 0.00000 0.00000 -0.00007 -0.00007 1.85762 A46 2.75876 0.00001 0.00000 0.00003 0.00003 2.75879 A47 1.84544 0.00000 0.00000 0.00023 0.00023 1.84567 A48 2.06809 0.00001 0.00000 0.00024 0.00024 2.06833 A49 0.75825 0.00001 0.00000 -0.00013 -0.00013 0.75812 A50 1.49357 -0.00001 0.00000 0.00017 0.00017 1.49374 A51 2.40436 0.00000 0.00000 0.00017 0.00017 2.40453 A52 1.88358 0.00001 0.00000 0.00052 0.00052 1.88409 A53 1.64673 0.00000 0.00000 0.00030 0.00030 1.64703 A54 2.02826 0.00000 0.00000 0.00010 0.00010 2.02836 A55 2.35214 0.00000 0.00000 -0.00008 -0.00008 2.35206 A56 1.90275 -0.00001 0.00000 -0.00002 -0.00002 1.90273 A57 1.88440 -0.00002 0.00000 -0.00007 -0.00007 1.88433 A58 0.88491 0.00000 0.00000 -0.00025 -0.00025 0.88465 A59 1.87793 0.00001 0.00000 -0.00018 -0.00018 1.87775 A60 0.84558 0.00001 0.00000 0.00008 0.00008 0.84567 A61 0.86055 0.00000 0.00000 0.00001 0.00001 0.86055 A62 0.98215 0.00000 0.00000 -0.00016 -0.00016 0.98199 A63 2.31810 0.00001 0.00000 -0.00013 -0.00013 2.31797 A64 1.29019 0.00000 0.00000 0.00019 0.00019 1.29039 A65 0.95450 0.00000 0.00000 -0.00004 -0.00004 0.95446 A66 1.34948 0.00000 0.00000 -0.00013 -0.00013 1.34935 A67 1.56849 0.00000 0.00000 -0.00032 -0.00032 1.56817 A68 2.08063 0.00000 0.00000 0.00032 0.00032 2.08095 A69 2.31718 -0.00001 0.00000 0.00060 0.00060 2.31778 A70 1.59278 0.00001 0.00000 -0.00003 -0.00003 1.59275 A71 1.31050 0.00000 0.00000 0.00037 0.00037 1.31087 A72 2.54724 -0.00002 0.00000 0.00012 0.00012 2.54735 A73 1.73490 0.00001 0.00000 0.00019 0.00018 1.73508 A74 0.91576 0.00000 0.00000 0.00038 0.00038 0.91614 A75 1.86747 0.00001 0.00000 0.00010 0.00010 1.86757 A76 2.10412 -0.00002 0.00000 -0.00081 -0.00081 2.10331 A77 2.20148 0.00001 0.00000 0.00032 0.00032 2.20180 A78 1.64828 0.00000 0.00000 0.00057 0.00057 1.64885 A79 1.18377 0.00000 0.00000 -0.00098 -0.00097 1.18279 A80 1.88251 0.00000 0.00000 0.00041 0.00041 1.88292 A81 2.06880 0.00001 0.00000 0.00033 0.00033 2.06913 A82 1.84574 0.00000 0.00000 0.00035 0.00035 1.84610 A83 1.90282 -0.00001 0.00000 -0.00001 -0.00001 1.90281 A84 2.02836 0.00000 0.00000 -0.00001 -0.00001 2.02835 A85 2.35197 0.00001 0.00000 0.00002 0.00002 2.35199 A86 0.88562 0.00001 0.00000 0.00005 0.00005 0.88568 A87 1.87707 0.00002 0.00000 0.00031 0.00031 1.87738 A88 0.86059 0.00000 0.00000 0.00013 0.00013 0.86073 A89 0.98300 0.00000 0.00000 0.00022 0.00022 0.98323 A90 2.31734 0.00001 0.00000 0.00039 0.00039 2.31773 A91 1.56905 -0.00001 0.00000 0.00085 0.00085 1.56990 A92 1.28922 0.00000 0.00000 -0.00042 -0.00042 1.28880 A93 1.59069 0.00001 0.00000 0.00010 0.00010 1.59079 A94 2.31831 0.00000 0.00000 0.00118 0.00118 2.31949 A95 1.31223 0.00000 0.00000 -0.00018 -0.00018 1.31205 A96 1.73148 0.00001 0.00000 -0.00014 -0.00014 1.73134 A97 2.55053 -0.00001 0.00000 0.00103 0.00103 2.55156 A98 0.91794 -0.00001 0.00000 -0.00012 -0.00012 0.91782 A99 1.86729 0.00002 0.00000 0.00000 0.00000 1.86729 A100 2.20176 0.00000 0.00000 0.00003 0.00003 2.20179 A101 2.10373 -0.00002 0.00000 -0.00053 -0.00053 2.10320 D1 -0.01840 -0.00001 0.00000 -0.00028 -0.00028 -0.01868 D2 2.95364 -0.00001 0.00000 -0.00020 -0.00020 2.95344 D3 2.72327 0.00000 0.00000 -0.00031 -0.00031 2.72296 D4 -0.58786 0.00000 0.00000 -0.00024 -0.00024 -0.58810 D5 -1.77367 0.00000 0.00000 0.00013 0.00013 -1.77354 D6 1.19837 -0.00001 0.00000 0.00021 0.00021 1.19858 D7 -2.96338 0.00001 0.00000 0.00044 0.00044 -2.96294 D8 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-2.21909 -0.00001 0.00000 -0.00011 -0.00011 -2.21920 D155 0.50728 0.00000 0.00000 -0.00043 -0.00043 0.50684 D156 0.51459 0.00000 0.00000 -0.00045 -0.00045 0.51413 D157 -0.00103 0.00000 0.00000 -0.00031 -0.00031 -0.00134 D158 -0.39337 -0.00001 0.00000 -0.00044 -0.00044 -0.39381 D159 2.36934 0.00001 0.00000 0.00103 0.00103 2.37037 D160 -1.26483 -0.00001 0.00000 -0.00016 -0.00016 -1.26498 D161 0.89903 0.00000 0.00000 -0.00057 -0.00057 0.89845 D162 0.90634 0.00000 0.00000 -0.00060 -0.00060 0.90574 D163 0.39072 0.00000 0.00000 -0.00046 -0.00046 0.39027 D164 -0.00162 0.00000 0.00000 -0.00058 -0.00058 -0.00220 D165 2.76109 0.00001 0.00000 0.00089 0.00089 2.76198 D166 -0.87307 0.00000 0.00000 -0.00030 -0.00030 -0.87337 D167 -1.86286 0.00000 0.00000 -0.00111 -0.00111 -1.86398 D168 -1.85555 0.00000 0.00000 -0.00113 -0.00113 -1.85669 D169 -2.37117 0.00000 0.00000 -0.00099 -0.00099 -2.37216 D170 -2.76351 -0.00001 0.00000 -0.00112 -0.00112 -2.76463 D171 -0.00080 0.00001 0.00000 0.00035 0.00035 -0.00045 D172 2.64822 -0.00001 0.00000 -0.00084 -0.00084 2.64738 D173 1.77056 0.00001 0.00000 -0.00006 -0.00006 1.77050 D174 1.77787 0.00001 0.00000 -0.00008 -0.00008 1.77779 D175 1.26225 0.00001 0.00000 0.00006 0.00006 1.26232 D176 0.86991 0.00000 0.00000 -0.00006 -0.00006 0.86985 D177 -2.65057 0.00001 0.00000 0.00141 0.00141 -2.64916 D178 -0.00155 0.00000 0.00000 0.00022 0.00022 -0.00133 D179 0.83632 -0.00001 0.00000 0.00010 0.00010 0.83642 D180 0.36427 0.00002 0.00000 0.00021 0.00021 0.36448 D181 0.90377 0.00003 0.00000 0.00117 0.00117 0.90494 D182 -1.52335 -0.00001 0.00000 -0.00069 -0.00069 -1.52403 D183 2.07755 -0.00001 0.00000 0.00024 0.00024 2.07779 D184 2.35498 0.00000 0.00000 0.00040 0.00040 2.35538 D185 1.88293 0.00002 0.00000 0.00051 0.00051 1.88343 D186 2.42243 0.00004 0.00000 0.00147 0.00147 2.42390 D187 -0.00469 -0.00001 0.00000 -0.00039 -0.00039 -0.00508 D188 -2.68698 0.00000 0.00000 0.00054 0.00054 -2.68644 D189 -0.79676 -0.00001 0.00000 0.00045 0.00045 -0.79631 D190 -1.26881 0.00002 0.00000 0.00056 0.00056 -1.26825 D191 -0.72931 0.00003 0.00000 0.00152 0.00153 -0.72779 D192 3.12676 -0.00001 0.00000 -0.00033 -0.00033 3.12642 D193 0.44446 -0.00001 0.00000 0.00060 0.00060 0.44506 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002335 0.001800 NO RMS Displacement 0.000361 0.001200 YES Predicted change in Energy=-2.694278D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.438404 -0.409138 -2.680436 2 1 0 -0.454996 -0.796052 -3.712523 3 6 0 -1.607304 0.080059 -2.101626 4 1 0 -2.549744 0.102061 -2.669700 5 6 0 -1.603838 0.346604 -0.730049 6 1 0 -2.543478 0.581053 -0.207071 7 6 0 -0.431966 0.108041 -0.015641 8 1 0 -0.443464 0.136115 1.086309 9 6 0 0.888018 0.030941 -2.162232 10 6 0 0.892121 0.319143 -0.666797 11 1 0 1.173982 0.967520 -2.718297 12 1 0 1.670937 -0.735281 -2.406706 13 1 0 1.675047 -0.304487 -0.158919 14 1 0 1.183306 1.394064 -0.499851 15 8 0 -2.318057 -3.189368 -3.017160 16 6 0 -1.778337 -2.805296 -1.991984 17 8 0 -2.571184 -2.821621 -0.827404 18 6 0 -0.417836 -2.308278 -1.645905 19 6 0 -1.777051 -2.370227 0.245283 20 6 0 -0.416782 -2.039735 -0.263215 21 1 0 0.447880 -2.596713 -2.247350 22 8 0 -2.315631 -2.341760 1.340228 23 1 0 0.449717 -2.083449 0.401435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102352 0.000000 3 C 1.393076 2.165727 0.000000 4 H 2.172371 2.506403 1.100630 0.000000 5 C 2.394450 3.394209 1.397240 2.171816 0.000000 6 H 3.395490 4.306550 2.171809 2.508788 1.100635 7 C 2.714526 3.805897 2.394480 3.395446 1.393046 8 H 3.806009 4.888544 3.394201 4.306412 2.165625 9 C 1.490504 2.211562 2.496541 3.475743 2.891390 10 C 2.520998 3.512097 2.891888 3.988129 2.496911 11 H 2.120475 2.598508 2.983860 3.823286 3.472024 12 H 2.151887 2.495684 3.391860 4.310969 3.834814 13 H 3.291759 4.172148 3.833511 4.931345 3.391341 14 H 3.261355 4.219230 3.475600 4.507015 2.986358 15 O 3.372855 3.111669 3.468793 3.317816 4.271309 16 C 2.830364 2.957795 2.892499 3.083357 3.399618 17 O 3.715178 4.111580 3.312469 3.455782 3.314044 18 C 2.162732 2.561078 2.706783 3.376821 3.048572 19 C 3.767981 4.459830 3.397160 3.899537 2.891790 20 C 2.915865 3.666869 3.048052 3.863674 2.705854 21 H 2.399697 2.490842 3.377888 4.055553 3.895493 22 O 4.839912 5.601917 4.267704 4.701765 3.466988 23 H 3.618012 4.404605 3.895821 4.817166 3.376760 6 7 8 9 10 6 H 0.000000 7 C 2.172296 0.000000 8 H 2.506165 1.102368 0.000000 9 C 3.987536 2.521142 3.512396 0.000000 10 C 3.476102 1.490561 2.211486 1.522958 0.000000 11 H 4.502791 3.259160 4.216918 1.126128 2.169905 12 H 4.932791 3.294022 4.175066 1.122419 2.178450 13 H 4.310737 2.151792 2.496560 2.178346 1.122421 14 H 3.825654 2.120712 2.597060 2.169979 1.126106 15 O 4.707811 4.841421 5.604587 4.623874 5.304630 16 C 3.903679 3.769108 4.462026 3.896496 4.318516 17 O 3.458868 3.717274 4.115543 4.678136 4.678105 18 C 3.864820 2.914885 3.666157 2.728332 3.094831 19 C 3.082546 2.831810 2.961002 4.320224 3.897317 20 C 3.375576 2.162050 2.560518 3.097817 2.727712 21 H 4.817589 3.615294 4.401833 2.665621 3.346299 22 O 3.314949 3.374626 3.115983 5.306629 4.625822 23 H 4.053279 2.398738 2.488632 3.351887 2.666326 11 12 13 14 15 11 H 0.000000 12 H 1.800995 0.000000 13 H 2.901635 2.288699 0.000000 14 H 2.259099 2.899653 1.800866 0.000000 15 O 5.437221 4.723057 5.695345 6.293189 0.000000 16 C 4.845396 4.044063 4.641124 5.350926 1.220572 17 O 5.653258 4.984235 4.981295 5.654687 2.234803 18 C 3.796678 2.723254 3.256756 4.193379 2.503498 19 C 5.350884 4.647011 4.043222 4.846528 3.406936 20 C 4.195419 3.264157 2.719873 3.795689 3.538462 21 H 3.667802 2.232978 3.334934 4.418247 2.931596 22 O 6.292882 5.702018 4.724768 5.439195 4.439062 23 H 4.423314 3.345832 2.231622 3.666547 4.535463 16 17 18 19 20 16 C 0.000000 17 O 1.408942 0.000000 18 C 1.489215 2.360163 0.000000 19 C 2.279177 1.408921 2.329784 0.000000 20 C 2.329926 2.360318 1.408526 1.489338 0.000000 21 H 2.250503 3.343886 1.092884 3.348856 2.234873 22 O 3.406932 2.234771 3.538324 1.220567 2.503573 23 H 3.348693 3.343768 2.234904 2.250583 1.092928 21 22 23 21 H 0.000000 22 O 4.535715 0.000000 23 H 2.698056 2.931758 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 1.302767 1.356804 0.298877 2 1 0 1.151792 2.443811 0.194949 3 6 0 0.845439 0.696242 1.436933 4 1 0 0.347655 1.250492 2.247121 5 6 0 0.846550 -0.700996 1.434975 6 1 0 0.349995 -1.258292 2.243833 7 6 0 1.304221 -1.357719 0.294874 8 1 0 1.154990 -2.444727 0.188299 9 6 0 2.402106 0.762888 -0.513724 10 6 0 2.401694 -0.760066 -0.517614 11 1 0 3.376069 1.129535 -0.083457 12 1 0 2.354759 1.148536 -1.566747 13 1 0 2.351012 -1.140153 -1.572504 14 1 0 3.376759 -1.129546 -0.092351 15 8 0 -1.948786 2.220129 0.057586 16 6 0 -1.466672 1.139980 -0.243480 17 8 0 -2.155116 0.000676 0.218200 18 6 0 -0.277033 0.704112 -1.026127 19 6 0 -1.467414 -1.139196 -0.243120 20 6 0 -0.277584 -0.704414 -1.026317 21 1 0 0.143266 1.348809 -1.802085 22 8 0 -1.950090 -2.218933 0.058503 23 1 0 0.141201 -1.349246 -1.803043 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578577 0.8580643 0.6509291 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6206377554 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515046111908E-01 A.U. after 12 cycles Convg = 0.3049D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033648 0.000007017 0.000020741 2 1 0.000001605 -0.000004831 -0.000001496 3 6 0.000018718 -0.000007643 -0.000012219 4 1 0.000001360 -0.000001828 0.000000987 5 6 -0.000019147 0.000008380 -0.000019511 6 1 -0.000000492 -0.000000885 -0.000000367 7 6 0.000014314 0.000003922 0.000002022 8 1 0.000004821 0.000005435 0.000002659 9 6 -0.000001503 -0.000005934 0.000005471 10 6 -0.000006818 -0.000005609 0.000016427 11 1 0.000007595 -0.000006650 -0.000007665 12 1 -0.000003334 -0.000002177 0.000006133 13 1 0.000011008 -0.000005440 0.000011429 14 1 -0.000011927 0.000003630 -0.000005206 15 8 0.000004709 -0.000003536 -0.000004449 16 6 0.000023471 0.000010798 -0.000011099 17 8 -0.000005790 0.000011493 0.000006204 18 6 -0.000026746 0.000021620 0.000016573 19 6 0.000043665 0.000010962 0.000027046 20 6 -0.000055868 -0.000025633 -0.000055967 21 1 0.000022113 0.000000013 -0.000004782 22 8 0.000008073 -0.000003772 0.000007392 23 1 0.000003821 -0.000009334 -0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055967 RMS 0.000015845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020933 RMS 0.000003649 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02468 0.00102 0.00113 0.00212 0.00248 Eigenvalues --- 0.00507 0.00539 0.00577 0.00652 0.00682 Eigenvalues --- 0.00740 0.00922 0.00953 0.01026 0.01137 Eigenvalues --- 0.01214 0.01342 0.01390 0.01427 0.01594 Eigenvalues --- 0.01715 0.02014 0.02201 0.02227 0.02480 Eigenvalues --- 0.02985 0.03236 0.03500 0.03705 0.04324 Eigenvalues --- 0.04902 0.05033 0.05130 0.05261 0.05437 Eigenvalues --- 0.06002 0.06384 0.07504 0.08373 0.11489 Eigenvalues --- 0.13833 0.15702 0.18142 0.22773 0.23265 Eigenvalues --- 0.24336 0.25376 0.25597 0.26651 0.27154 Eigenvalues --- 0.28462 0.31506 0.32237 0.33009 0.33710 Eigenvalues --- 0.35350 0.36217 0.38019 0.40727 0.45257 Eigenvalues --- 0.62523 1.16363 1.17462 Eigenvectors required to have negative eigenvalues: R5 R19 R21 R8 R6 1 0.33639 0.29578 0.20434 0.20425 0.17997 R20 R12 R4 R18 D177 1 0.16188 0.16019 0.14176 0.13754 -0.12519 RFO step: Lambda0=3.451011924D-10 Lambda=-1.01108177D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024898 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08314 0.00000 0.00000 0.00001 0.00001 2.08316 R2 2.63253 -0.00001 0.00000 -0.00005 -0.00005 2.63248 R3 2.81664 0.00000 0.00000 0.00001 0.00001 2.81666 R4 5.34861 -0.00001 0.00000 0.00036 0.00036 5.34897 R5 4.08697 0.00000 0.00000 -0.00048 -0.00048 4.08649 R6 4.53477 0.00001 0.00000 -0.00071 -0.00071 4.53406 R7 5.58942 -0.00001 0.00000 0.00085 0.00085 5.59028 R8 4.83974 0.00000 0.00000 -0.00039 -0.00039 4.83935 R9 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R10 2.64040 0.00000 0.00000 0.00000 0.00000 2.64041 R11 5.46603 -0.00001 0.00000 0.00008 0.00008 5.46611 R12 5.11508 0.00000 0.00000 -0.00033 -0.00033 5.11475 R13 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 R14 2.63247 0.00001 0.00000 0.00001 0.00001 2.63249 R15 5.46469 0.00000 0.00000 0.00083 0.00083 5.46553 R16 2.08317 0.00000 0.00000 0.00002 0.00002 2.08319 R17 2.81675 -0.00001 0.00000 -0.00007 -0.00007 2.81669 R18 5.35135 -0.00001 0.00000 0.00003 0.00003 5.35137 R19 4.08568 0.00001 0.00000 0.00048 0.00048 4.08617 R20 4.53296 0.00001 0.00000 0.00052 0.00052 4.53348 R21 4.83868 0.00001 0.00000 0.00059 0.00059 4.83927 R22 2.87797 -0.00001 0.00000 -0.00004 -0.00004 2.87794 R23 2.12807 0.00000 0.00000 0.00000 0.00000 2.12807 R24 2.12107 0.00000 0.00000 -0.00006 -0.00006 2.12100 R25 5.15580 0.00000 0.00000 -0.00038 -0.00038 5.15542 R26 2.12107 0.00001 0.00000 0.00000 0.00000 2.12107 R27 2.12803 0.00000 0.00000 0.00001 0.00001 2.12804 R28 5.15463 0.00000 0.00000 -0.00018 -0.00018 5.15445 R29 5.14620 0.00000 0.00000 -0.00064 -0.00064 5.14556 R30 5.13982 0.00000 0.00000 -0.00015 -0.00015 5.13966 R31 2.30655 0.00000 0.00000 -0.00001 -0.00001 2.30654 R32 2.66251 0.00001 0.00000 0.00000 0.00000 2.66251 R33 2.81421 -0.00001 0.00000 0.00003 0.00003 2.81424 R34 2.66247 0.00000 0.00000 0.00003 0.00003 2.66250 R35 2.66173 -0.00001 0.00000 0.00003 0.00003 2.66176 R36 2.06525 0.00001 0.00000 0.00006 0.00006 2.06531 R37 2.81444 -0.00002 0.00000 -0.00012 -0.00012 2.81433 R38 2.30654 0.00000 0.00000 0.00000 0.00000 2.30653 R39 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 A1 2.09397 0.00000 0.00000 -0.00001 -0.00001 2.09397 A2 2.02922 0.00000 0.00000 -0.00007 -0.00007 2.02915 A3 1.42485 0.00000 0.00000 -0.00014 -0.00014 1.42470 A4 2.09275 0.00000 0.00000 0.00004 0.00004 2.09279 A5 2.15920 0.00001 0.00000 0.00013 0.00013 2.15934 A6 2.19776 0.00000 0.00000 -0.00008 -0.00008 2.19768 A7 1.44823 0.00000 0.00000 0.00006 0.00006 1.44829 A8 0.87525 0.00000 0.00000 0.00005 0.00005 0.87530 A9 2.10720 0.00000 0.00000 0.00000 0.00000 2.10720 A10 2.06323 0.00000 0.00000 0.00000 0.00000 2.06323 A11 2.10014 0.00000 0.00000 0.00000 0.00000 2.10014 A12 1.55967 0.00000 0.00000 0.00000 0.00000 1.55966 A13 2.07238 0.00000 0.00000 -0.00007 -0.00007 2.07232 A14 1.72463 0.00000 0.00000 -0.00013 -0.00013 1.72451 A15 1.57276 0.00000 0.00000 0.00011 0.00011 1.57287 A16 2.10012 0.00000 0.00000 0.00001 0.00001 2.10013 A17 2.06330 0.00000 0.00000 -0.00001 -0.00001 2.06329 A18 1.72309 0.00000 0.00000 0.00011 0.00011 1.72320 A19 2.10712 0.00000 0.00000 0.00001 0.00001 2.10712 A20 1.55952 0.00000 0.00000 0.00018 0.00018 1.55970 A21 2.09383 0.00000 0.00000 0.00006 0.00006 2.09389 A22 2.09323 0.00000 0.00000 0.00003 0.00003 2.09325 A23 1.68837 0.00000 0.00000 0.00008 0.00008 1.68846 A24 2.15895 0.00000 0.00000 0.00006 0.00006 2.15901 A25 2.02901 0.00000 0.00000 -0.00006 -0.00006 2.02895 A26 1.49595 0.00000 0.00000 -0.00014 -0.00014 1.49582 A27 1.42356 0.00000 0.00000 0.00028 0.00028 1.42384 A28 2.19708 0.00000 0.00000 -0.00022 -0.00022 2.19686 A29 1.44934 0.00000 0.00000 -0.00043 -0.00043 1.44891 A30 0.87503 0.00000 0.00000 -0.00005 -0.00005 0.87498 A31 1.98194 0.00000 0.00000 0.00002 0.00002 1.98196 A32 1.87535 0.00000 0.00000 -0.00003 -0.00003 1.87532 A33 1.92139 0.00000 0.00000 0.00003 0.00003 1.92142 A34 1.90370 0.00000 0.00000 0.00000 0.00000 1.90370 A35 1.91897 0.00000 0.00000 -0.00005 -0.00005 1.91892 A36 1.54851 0.00000 0.00000 0.00023 0.00023 1.54874 A37 1.85779 0.00000 0.00000 0.00004 0.00004 1.85783 A38 2.75995 0.00000 0.00000 -0.00017 -0.00017 2.75979 A39 1.98206 0.00000 0.00000 -0.00001 -0.00001 1.98204 A40 1.92119 0.00000 0.00000 0.00003 0.00003 1.92122 A41 1.87562 0.00000 0.00000 -0.00004 -0.00004 1.87557 A42 1.91882 0.00000 0.00000 0.00003 0.00003 1.91885 A43 1.90382 0.00000 0.00000 0.00000 0.00000 1.90382 A44 1.55113 0.00000 0.00000 -0.00022 -0.00022 1.55092 A45 1.85762 0.00000 0.00000 0.00000 0.00000 1.85762 A46 2.75879 0.00000 0.00000 0.00022 0.00022 2.75901 A47 1.84567 0.00000 0.00000 0.00013 0.00013 1.84580 A48 2.06833 0.00000 0.00000 0.00013 0.00013 2.06846 A49 0.75812 0.00000 0.00000 -0.00008 -0.00008 0.75804 A50 1.49374 0.00000 0.00000 0.00022 0.00022 1.49396 A51 2.40453 0.00000 0.00000 0.00020 0.00020 2.40473 A52 1.88409 0.00000 0.00000 -0.00008 -0.00008 1.88402 A53 1.64703 0.00000 0.00000 0.00029 0.00029 1.64733 A54 2.02836 0.00000 0.00000 0.00000 0.00000 2.02837 A55 2.35206 0.00000 0.00000 -0.00003 -0.00003 2.35203 A56 1.90273 0.00000 0.00000 0.00003 0.00003 1.90276 A57 1.88433 0.00000 0.00000 0.00001 0.00001 1.88433 A58 0.88465 0.00000 0.00000 0.00013 0.00013 0.88478 A59 1.87775 0.00000 0.00000 0.00006 0.00006 1.87781 A60 0.84567 0.00000 0.00000 0.00005 0.00005 0.84572 A61 0.86055 0.00000 0.00000 0.00006 0.00006 0.86061 A62 0.98199 0.00000 0.00000 0.00014 0.00014 0.98213 A63 2.31797 0.00000 0.00000 0.00010 0.00010 2.31807 A64 1.29039 0.00000 0.00000 -0.00028 -0.00028 1.29010 A65 0.95446 0.00000 0.00000 0.00008 0.00008 0.95454 A66 1.34935 0.00000 0.00000 0.00013 0.00013 1.34948 A67 1.56817 0.00001 0.00000 0.00024 0.00024 1.56841 A68 2.08095 0.00000 0.00000 -0.00016 -0.00016 2.08079 A69 2.31778 0.00000 0.00000 0.00038 0.00038 2.31816 A70 1.59275 0.00000 0.00000 -0.00017 -0.00017 1.59258 A71 1.31087 0.00000 0.00000 -0.00004 -0.00004 1.31083 A72 2.54735 0.00000 0.00000 0.00063 0.00063 2.54798 A73 1.73508 0.00000 0.00000 -0.00039 -0.00039 1.73469 A74 0.91614 0.00000 0.00000 0.00001 0.00001 0.91615 A75 1.86757 0.00000 0.00000 -0.00010 -0.00010 1.86747 A76 2.10331 0.00000 0.00000 0.00014 0.00014 2.10345 A77 2.20180 0.00000 0.00000 -0.00013 -0.00013 2.20168 A78 1.64885 -0.00001 0.00000 -0.00026 -0.00026 1.64859 A79 1.18279 0.00000 0.00000 -0.00004 -0.00004 1.18276 A80 1.88292 0.00000 0.00000 0.00025 0.00025 1.88317 A81 2.06913 0.00000 0.00000 -0.00016 -0.00016 2.06897 A82 1.84610 0.00000 0.00000 0.00001 0.00001 1.84610 A83 1.90281 0.00000 0.00000 -0.00005 -0.00005 1.90276 A84 2.02835 0.00000 0.00000 0.00002 0.00002 2.02837 A85 2.35199 0.00000 0.00000 0.00002 0.00002 2.35201 A86 0.88568 0.00000 0.00000 -0.00001 -0.00001 0.88567 A87 1.87738 0.00000 0.00000 -0.00008 -0.00008 1.87730 A88 0.86073 0.00000 0.00000 -0.00005 -0.00005 0.86067 A89 0.98323 0.00000 0.00000 -0.00009 -0.00009 0.98313 A90 2.31773 0.00000 0.00000 -0.00014 -0.00014 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0.50684 0.00000 0.00000 0.00047 0.00047 0.50731 D156 0.51413 0.00000 0.00000 0.00071 0.00071 0.51484 D157 -0.00134 0.00000 0.00000 0.00030 0.00030 -0.00104 D158 -0.39381 0.00000 0.00000 0.00036 0.00036 -0.39345 D159 2.37037 0.00000 0.00000 0.00032 0.00032 2.37069 D160 -1.26498 0.00000 0.00000 0.00049 0.00049 -1.26450 D161 0.89845 0.00000 0.00000 0.00057 0.00057 0.89902 D162 0.90574 0.00000 0.00000 0.00081 0.00081 0.90655 D163 0.39027 0.00000 0.00000 0.00040 0.00040 0.39067 D164 -0.00220 0.00000 0.00000 0.00046 0.00046 -0.00174 D165 2.76198 0.00000 0.00000 0.00042 0.00042 2.76240 D166 -0.87337 0.00000 0.00000 0.00059 0.00059 -0.87279 D167 -1.86398 0.00000 0.00000 0.00016 0.00016 -1.86381 D168 -1.85669 -0.00001 0.00000 0.00040 0.00040 -1.85628 D169 -2.37216 0.00000 0.00000 0.00000 0.00000 -2.37216 D170 -2.76463 0.00000 0.00000 0.00006 0.00006 -2.76457 D171 -0.00045 0.00000 0.00000 0.00001 0.00001 -0.00044 D172 2.64738 0.00000 0.00000 0.00018 0.00018 2.64757 D173 1.77050 0.00000 0.00000 0.00031 0.00031 1.77081 D174 1.77779 0.00000 0.00000 0.00055 0.00055 1.77834 D175 1.26232 0.00000 0.00000 0.00015 0.00015 1.26246 D176 0.86985 0.00000 0.00000 0.00021 0.00021 0.87005 D177 -2.64916 0.00000 0.00000 0.00016 0.00016 -2.64900 D178 -0.00133 0.00000 0.00000 0.00033 0.00033 -0.00100 D179 0.83642 0.00000 0.00000 -0.00001 -0.00001 0.83641 D180 0.36448 0.00001 0.00000 0.00054 0.00054 0.36501 D181 0.90494 0.00001 0.00000 0.00072 0.00072 0.90567 D182 -1.52403 0.00000 0.00000 0.00023 0.00023 -1.52380 D183 2.07779 0.00000 0.00000 0.00009 0.00009 2.07788 D184 2.35538 0.00000 0.00000 -0.00030 -0.00030 2.35508 D185 1.88343 0.00001 0.00000 0.00025 0.00025 1.88368 D186 2.42390 0.00001 0.00000 0.00044 0.00044 2.42434 D187 -0.00508 0.00000 0.00000 -0.00006 -0.00006 -0.00514 D188 -2.68644 0.00000 0.00000 -0.00019 -0.00019 -2.68663 D189 -0.79631 0.00000 0.00000 -0.00034 -0.00034 -0.79664 D190 -1.26825 0.00000 0.00000 0.00021 0.00021 -1.26804 D191 -0.72779 0.00001 0.00000 0.00040 0.00040 -0.72739 D192 3.12642 0.00000 0.00000 -0.00009 -0.00009 3.12633 D193 0.44506 0.00000 0.00000 -0.00023 -0.00023 0.44483 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001650 0.001800 YES RMS Displacement 0.000249 0.001200 YES Predicted change in Energy=-5.037859D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1024 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3931 -DE/DX = 0.0 ! ! R3 R(1,9) 1.4905 -DE/DX = 0.0 ! ! R4 R(1,16) 2.8304 -DE/DX = 0.0 ! ! R5 R(1,18) 2.1627 -DE/DX = 0.0 ! ! R6 R(1,21) 2.3997 -DE/DX = 0.0 ! ! R7 R(2,16) 2.9578 -DE/DX = 0.0 ! ! R8 R(2,18) 2.5611 -DE/DX = 0.0 ! ! R9 R(3,4) 1.1006 -DE/DX = 0.0 ! ! R10 R(3,5) 1.3972 -DE/DX = 0.0 ! ! R11 R(3,16) 2.8925 -DE/DX = 0.0 ! ! R12 R(3,18) 2.7068 -DE/DX = 0.0 ! ! R13 R(5,6) 1.1006 -DE/DX = 0.0 ! ! R14 R(5,7) 1.393 -DE/DX = 0.0 ! ! R15 R(5,19) 2.8918 -DE/DX = 0.0 ! ! R16 R(7,8) 1.1024 -DE/DX = 0.0 ! ! R17 R(7,10) 1.4906 -DE/DX = 0.0 ! ! R18 R(7,19) 2.8318 -DE/DX = 0.0 ! ! R19 R(7,20) 2.1621 -DE/DX = 0.0 ! ! R20 R(7,23) 2.3987 -DE/DX = 0.0 ! ! R21 R(8,20) 2.5605 -DE/DX = 0.0 ! ! R22 R(9,10) 1.523 -DE/DX = 0.0 ! ! R23 R(9,11) 1.1261 -DE/DX = 0.0 ! ! R24 R(9,12) 1.1224 -DE/DX = 0.0 ! ! R25 R(9,18) 2.7283 -DE/DX = 0.0 ! ! R26 R(10,13) 1.1224 -DE/DX = 0.0 ! ! R27 R(10,14) 1.1261 -DE/DX = 0.0 ! ! R28 R(10,20) 2.7277 -DE/DX = 0.0 ! ! R29 R(12,18) 2.7233 -DE/DX = 0.0 ! ! R30 R(13,20) 2.7199 -DE/DX = 0.0 ! ! R31 R(15,16) 1.2206 -DE/DX = 0.0 ! ! R32 R(16,17) 1.4089 -DE/DX = 0.0 ! ! R33 R(16,18) 1.4892 -DE/DX = 0.0 ! ! R34 R(17,19) 1.4089 -DE/DX = 0.0 ! ! R35 R(18,20) 1.4085 -DE/DX = 0.0 ! ! R36 R(18,21) 1.0929 -DE/DX = 0.0 ! ! R37 R(19,20) 1.4893 -DE/DX = 0.0 ! ! R38 R(19,22) 1.2206 -DE/DX = 0.0 ! ! R39 R(20,23) 1.0929 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.9757 -DE/DX = 0.0 ! ! A2 A(2,1,9) 116.2657 -DE/DX = 0.0 ! ! A3 A(2,1,21) 81.6376 -DE/DX = 0.0 ! ! A4 A(3,1,9) 119.9055 -DE/DX = 0.0 ! ! A5 A(3,1,21) 123.7131 -DE/DX = 0.0 ! ! A6 A(9,1,16) 125.9226 -DE/DX = 0.0 ! ! A7 A(9,1,21) 82.9772 -DE/DX = 0.0 ! ! A8 A(16,1,21) 50.148 -DE/DX = 0.0 ! ! A9 A(1,3,4) 120.7338 -DE/DX = 0.0 ! ! A10 A(1,3,5) 118.2141 -DE/DX = 0.0 ! ! A11 A(4,3,5) 120.3291 -DE/DX = 0.0 ! ! A12 A(4,3,16) 89.3625 -DE/DX = 0.0 ! ! A13 A(4,3,18) 118.7387 -DE/DX = 0.0 ! ! A14 A(5,3,16) 98.8142 -DE/DX = 0.0 ! ! A15 A(5,3,18) 90.1124 -DE/DX = 0.0 ! ! A16 A(3,5,6) 120.3281 -DE/DX = 0.0 ! ! A17 A(3,5,7) 118.2186 -DE/DX = 0.0 ! ! A18 A(3,5,19) 98.726 -DE/DX = 0.0 ! ! A19 A(6,5,7) 120.729 -DE/DX = 0.0 ! ! A20 A(6,5,19) 89.3541 -DE/DX = 0.0 ! ! A21 A(5,7,8) 119.9675 -DE/DX = 0.0 ! ! A22 A(5,7,10) 119.933 -DE/DX = 0.0 ! ! A23 A(5,7,20) 96.7366 -DE/DX = 0.0 ! ! A24 A(5,7,23) 123.699 -DE/DX = 0.0 ! ! A25 A(8,7,10) 116.2537 -DE/DX = 0.0 ! ! A26 A(8,7,19) 85.7119 -DE/DX = 0.0 ! ! A27 A(8,7,23) 81.5639 -DE/DX = 0.0 ! ! A28 A(10,7,19) 125.8834 -DE/DX = 0.0 ! ! A29 A(10,7,23) 83.0408 -DE/DX = 0.0 ! ! A30 A(19,7,23) 50.1356 -DE/DX = 0.0 ! ! A31 A(1,9,10) 113.5568 -DE/DX = 0.0 ! ! A32 A(1,9,11) 107.4495 -DE/DX = 0.0 ! ! A33 A(1,9,12) 110.0877 -DE/DX = 0.0 ! ! A34 A(10,9,11) 109.0741 -DE/DX = 0.0 ! ! A35 A(10,9,12) 109.9487 -DE/DX = 0.0 ! ! A36 A(10,9,18) 88.7229 -DE/DX = 0.0 ! ! A37 A(11,9,12) 106.4436 -DE/DX = 0.0 ! ! A38 A(11,9,18) 158.1336 -DE/DX = 0.0 ! ! A39 A(7,10,9) 113.5634 -DE/DX = 0.0 ! ! A40 A(7,10,13) 110.0762 -DE/DX = 0.0 ! ! A41 A(7,10,14) 107.465 -DE/DX = 0.0 ! ! A42 A(9,10,13) 109.9404 -DE/DX = 0.0 ! ! A43 A(9,10,14) 109.081 -DE/DX = 0.0 ! ! A44 A(9,10,20) 88.8735 -DE/DX = 0.0 ! ! A45 A(13,10,14) 106.434 -DE/DX = 0.0 ! ! A46 A(14,10,20) 158.0669 -DE/DX = 0.0 ! ! A47 A(1,16,15) 105.7494 -DE/DX = 0.0 ! ! A48 A(1,16,17) 118.5068 -DE/DX = 0.0 ! ! A49 A(2,16,3) 43.4369 -DE/DX = 0.0 ! ! A50 A(2,16,15) 85.5847 -DE/DX = 0.0 ! ! A51 A(2,16,17) 137.7695 -DE/DX = 0.0 ! ! A52 A(3,16,15) 107.9506 -DE/DX = 0.0 ! ! A53 A(3,16,17) 94.3681 -DE/DX = 0.0 ! ! A54 A(15,16,17) 116.2167 -DE/DX = 0.0 ! ! A55 A(15,16,18) 134.7628 -DE/DX = 0.0 ! ! A56 A(17,16,18) 109.0183 -DE/DX = 0.0 ! ! A57 A(16,17,19) 107.9639 -DE/DX = 0.0 ! ! A58 A(1,18,12) 50.6868 -DE/DX = 0.0 ! ! A59 A(1,18,20) 107.5873 -DE/DX = 0.0 ! ! A60 A(2,18,3) 48.4532 -DE/DX = 0.0 ! ! A61 A(2,18,9) 49.3061 -DE/DX = 0.0 ! ! A62 A(2,18,12) 56.2639 -DE/DX = 0.0 ! ! A63 A(2,18,20) 132.8098 -DE/DX = 0.0 ! ! A64 A(2,18,21) 73.9337 -DE/DX = 0.0 ! ! A65 A(3,18,9) 54.6867 -DE/DX = 0.0 ! ! A66 A(3,18,12) 77.312 -DE/DX = 0.0 ! ! A67 A(3,18,20) 89.8497 -DE/DX = 0.0 ! ! A68 A(3,18,21) 119.2298 -DE/DX = 0.0 ! ! A69 A(9,18,16) 132.7988 -DE/DX = 0.0 ! ! A70 A(9,18,20) 91.2579 -DE/DX = 0.0 ! ! A71 A(9,18,21) 75.1075 -DE/DX = 0.0 ! ! A72 A(12,18,16) 145.9525 -DE/DX = 0.0 ! ! A73 A(12,18,20) 99.4129 -DE/DX = 0.0 ! ! A74 A(12,18,21) 52.4912 -DE/DX = 0.0 ! ! A75 A(16,18,20) 107.0042 -DE/DX = 0.0 ! ! A76 A(16,18,21) 120.5108 -DE/DX = 0.0 ! ! A77 A(20,18,21) 126.1541 -DE/DX = 0.0 ! ! A78 A(5,19,17) 94.4721 -DE/DX = 0.0 ! ! A79 A(5,19,20) 67.769 -DE/DX = 0.0 ! ! A80 A(5,19,22) 107.8835 -DE/DX = 0.0 ! ! A81 A(7,19,17) 118.5522 -DE/DX = 0.0 ! ! A82 A(7,19,22) 105.7737 -DE/DX = 0.0 ! ! A83 A(17,19,20) 109.023 -DE/DX = 0.0 ! ! A84 A(17,19,22) 116.216 -DE/DX = 0.0 ! ! A85 A(20,19,22) 134.7588 -DE/DX = 0.0 ! ! A86 A(7,20,13) 50.7455 -DE/DX = 0.0 ! ! A87 A(7,20,18) 107.5658 -DE/DX = 0.0 ! ! A88 A(8,20,10) 49.3161 -DE/DX = 0.0 ! ! A89 A(8,20,13) 56.3348 -DE/DX = 0.0 ! ! A90 A(8,20,18) 132.7959 -DE/DX = 0.0 ! ! A91 A(8,20,19) 89.9486 -DE/DX = 0.0 ! ! A92 A(8,20,23) 73.843 -DE/DX = 0.0 ! ! A93 A(10,20,18) 91.1456 -DE/DX = 0.0 ! ! A94 A(10,20,19) 132.8972 -DE/DX = 0.0 ! ! A95 A(10,20,23) 75.1747 -DE/DX = 0.0 ! ! A96 A(13,20,18) 99.1984 -DE/DX = 0.0 ! ! A97 A(13,20,19) 146.1934 -DE/DX = 0.0 ! ! A98 A(13,20,23) 52.5871 -DE/DX = 0.0 ! ! A99 A(18,20,19) 106.988 -DE/DX = 0.0 ! ! A100 A(18,20,23) 126.1534 -DE/DX = 0.0 ! ! A101 A(19,20,23) 120.5045 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -1.0704 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 169.2195 -DE/DX = 0.0 ! ! D3 D(9,1,3,4) 156.0144 -DE/DX = 0.0 ! ! D4 D(9,1,3,5) -33.6957 -DE/DX = 0.0 ! ! D5 D(21,1,3,4) -101.6164 -DE/DX = 0.0 ! ! D6 D(21,1,3,5) 68.6736 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) -169.7639 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) 69.5228 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) -46.0017 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) 32.3296 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) -88.3837 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) 156.0918 -DE/DX = 0.0 ! ! D13 D(16,1,9,10) -65.1603 -DE/DX = 0.0 ! ! D14 D(16,1,9,11) 174.1264 -DE/DX = 0.0 ! ! D15 D(16,1,9,12) 58.6019 -DE/DX = 0.0 ! ! D16 D(21,1,9,10) -92.7195 -DE/DX = 0.0 ! ! D17 D(21,1,9,11) 146.5672 -DE/DX = 0.0 ! ! D18 D(21,1,9,12) 31.0427 -DE/DX = 0.0 ! ! D19 D(9,1,16,15) -142.6011 -DE/DX = 0.0 ! ! D20 D(9,1,16,17) 84.9065 -DE/DX = 0.0 ! ! D21 D(21,1,16,15) -105.8644 -DE/DX = 0.0 ! ! D22 D(21,1,16,17) 121.6433 -DE/DX = 0.0 ! ! D23 D(1,2,16,18) -52.9046 -DE/DX = 0.0 ! ! D24 D(1,3,5,6) -170.3556 -DE/DX = 0.0 ! ! D25 D(1,3,5,7) -0.034 -DE/DX = 0.0 ! ! D26 D(1,3,5,19) -75.9637 -DE/DX = 0.0 ! ! D27 D(4,3,5,6) -0.0249 -DE/DX = 0.0 ! ! D28 D(4,3,5,7) 170.2967 -DE/DX = 0.0 ! ! D29 D(4,3,5,19) 94.367 -DE/DX = 0.0 ! ! D30 D(16,3,5,6) -94.4796 -DE/DX = 0.0 ! ! D31 D(16,3,5,7) 75.842 -DE/DX = 0.0 ! ! D32 D(16,3,5,19) -0.0877 -DE/DX = 0.0 ! ! D33 D(18,3,5,6) -123.9566 -DE/DX = 0.0 ! ! D34 D(18,3,5,7) 46.365 -DE/DX = 0.0 ! ! D35 D(18,3,5,19) -29.5647 -DE/DX = 0.0 ! ! D36 D(4,3,16,2) 95.1079 -DE/DX = 0.0 ! ! D37 D(4,3,16,15) 32.4848 -DE/DX = 0.0 ! ! D38 D(4,3,16,17) -86.8868 -DE/DX = 0.0 ! ! D39 D(5,3,16,2) -144.2744 -DE/DX = 0.0 ! ! D40 D(5,3,16,15) 153.1025 -DE/DX = 0.0 ! ! D41 D(5,3,16,17) 33.7309 -DE/DX = 0.0 ! ! D42 D(4,3,18,2) 79.3016 -DE/DX = 0.0 ! ! D43 D(4,3,18,9) 143.2053 -DE/DX = 0.0 ! ! D44 D(4,3,18,12) 135.1683 -DE/DX = 0.0 ! ! D45 D(4,3,18,20) -125.1466 -DE/DX = 0.0 ! ! D46 D(4,3,18,21) 102.4322 -DE/DX = 0.0 ! ! D47 D(5,3,18,2) -155.4598 -DE/DX = 0.0 ! ! D48 D(5,3,18,9) -91.5561 -DE/DX = 0.0 ! ! D49 D(5,3,18,12) -99.5931 -DE/DX = 0.0 ! ! D50 D(5,3,18,20) 0.092 -DE/DX = 0.0 ! ! D51 D(5,3,18,21) -132.3292 -DE/DX = 0.0 ! ! D52 D(3,5,7,8) -169.2321 -DE/DX = 0.0 ! ! D53 D(3,5,7,10) 33.6652 -DE/DX = 0.0 ! ! D54 D(3,5,7,20) -65.8968 -DE/DX = 0.0 ! ! D55 D(3,5,7,23) -68.8055 -DE/DX = 0.0 ! ! D56 D(6,5,7,8) 1.0491 -DE/DX = 0.0 ! ! D57 D(6,5,7,10) -156.0536 -DE/DX = 0.0 ! ! D58 D(6,5,7,20) 104.3844 -DE/DX = 0.0 ! ! D59 D(6,5,7,23) 101.4757 -DE/DX = 0.0 ! ! D60 D(3,5,19,17) -33.501 -DE/DX = 0.0 ! ! D61 D(3,5,19,20) 75.2364 -DE/DX = 0.0 ! ! D62 D(3,5,19,22) -152.8967 -DE/DX = 0.0 ! ! D63 D(6,5,19,17) 87.1073 -DE/DX = 0.0 ! ! D64 D(6,5,19,20) -164.1553 -DE/DX = 0.0 ! ! D65 D(6,5,19,22) -32.2884 -DE/DX = 0.0 ! ! D66 D(5,7,10,9) -32.1006 -DE/DX = 0.0 ! ! D67 D(5,7,10,13) -155.8481 -DE/DX = 0.0 ! ! D68 D(5,7,10,14) 88.6362 -DE/DX = 0.0 ! ! D69 D(8,7,10,9) 169.9752 -DE/DX = 0.0 ! ! D70 D(8,7,10,13) 46.2277 -DE/DX = 0.0 ! ! D71 D(8,7,10,14) -69.288 -DE/DX = 0.0 ! ! D72 D(19,7,10,9) 65.2658 -DE/DX = 0.0 ! ! D73 D(19,7,10,13) -58.4816 -DE/DX = 0.0 ! ! D74 D(19,7,10,14) -173.9974 -DE/DX = 0.0 ! ! D75 D(23,7,10,9) 92.978 -DE/DX = 0.0 ! ! D76 D(23,7,10,13) -30.7695 -DE/DX = 0.0 ! ! D77 D(23,7,10,14) -146.2852 -DE/DX = 0.0 ! ! D78 D(8,7,19,17) 155.8217 -DE/DX = 0.0 ! ! D79 D(8,7,19,22) 23.2662 -DE/DX = 0.0 ! ! D80 D(10,7,19,17) -84.6238 -DE/DX = 0.0 ! ! D81 D(10,7,19,22) 142.8208 -DE/DX = 0.0 ! ! D82 D(23,7,19,17) -121.5932 -DE/DX = 0.0 ! ! D83 D(23,7,19,22) 105.8513 -DE/DX = 0.0 ! ! D84 D(5,7,20,13) 145.2203 -DE/DX = 0.0 ! ! D85 D(5,7,20,18) 57.6359 -DE/DX = 0.0 ! ! D86 D(1,9,10,7) -0.1534 -DE/DX = 0.0 ! ! D87 D(1,9,10,13) 123.668 -DE/DX = 0.0 ! ! D88 D(1,9,10,14) -119.9763 -DE/DX = 0.0 ! ! D89 D(1,9,10,20) 47.1689 -DE/DX = 0.0 ! ! D90 D(11,9,10,7) 119.6408 -DE/DX = 0.0 ! ! D91 D(11,9,10,13) -116.5379 -DE/DX = 0.0 ! ! D92 D(11,9,10,14) -0.1821 -DE/DX = 0.0 ! ! D93 D(11,9,10,20) 166.9631 -DE/DX = 0.0 ! ! D94 D(12,9,10,7) -123.9912 -DE/DX = 0.0 ! ! D95 D(12,9,10,13) -0.1699 -DE/DX = 0.0 ! ! D96 D(12,9,10,14) 116.1859 -DE/DX = 0.0 ! ! D97 D(12,9,10,20) -76.6689 -DE/DX = 0.0 ! ! D98 D(18,9,10,7) -47.3933 -DE/DX = 0.0 ! ! D99 D(18,9,10,13) 76.4281 -DE/DX = 0.0 ! ! D100 D(18,9,10,14) -167.2162 -DE/DX = 0.0 ! ! D101 D(18,9,10,20) -0.071 -DE/DX = 0.0 ! ! D102 D(10,9,18,2) 151.4939 -DE/DX = 0.0 ! ! D103 D(10,9,18,3) 89.062 -DE/DX = 0.0 ! ! D104 D(10,9,18,16) 114.9083 -DE/DX = 0.0 ! ! D105 D(10,9,18,20) 0.1375 -DE/DX = 0.0 ! ! D106 D(10,9,18,21) -127.075 -DE/DX = 0.0 ! ! D107 D(11,9,18,2) 6.1992 -DE/DX = 0.0 ! ! D108 D(11,9,18,3) -56.2327 -DE/DX = 0.0 ! ! D109 D(11,9,18,16) -30.3865 -DE/DX = 0.0 ! ! D110 D(11,9,18,20) -145.1572 -DE/DX = 0.0 ! ! D111 D(11,9,18,21) 87.6303 -DE/DX = 0.0 ! ! D112 D(9,10,20,8) -151.3731 -DE/DX = 0.0 ! ! D113 D(9,10,20,18) 0.1375 -DE/DX = 0.0 ! ! D114 D(9,10,20,19) -114.5386 -DE/DX = 0.0 ! ! D115 D(9,10,20,23) 127.3731 -DE/DX = 0.0 ! ! D116 D(14,10,20,8) -5.6298 -DE/DX = 0.0 ! ! D117 D(14,10,20,18) 145.8809 -DE/DX = 0.0 ! ! D118 D(14,10,20,19) 31.2048 -DE/DX = 0.0 ! ! D119 D(14,10,20,23) -86.8835 -DE/DX = 0.0 ! ! D120 D(1,16,17,19) -53.2566 -DE/DX = 0.0 ! ! D121 D(2,16,17,19) -66.4641 -DE/DX = 0.0 ! ! D122 D(3,16,17,19) -68.5047 -DE/DX = 0.0 ! ! D123 D(15,16,17,19) 179.0283 -DE/DX = 0.0 ! ! D124 D(18,16,17,19) -0.5166 -DE/DX = 0.0 ! ! D125 D(15,16,18,9) 72.5814 -DE/DX = 0.0 ! ! D126 D(15,16,18,12) 41.618 -DE/DX = 0.0 ! ! D127 D(15,16,18,20) -179.0905 -DE/DX = 0.0 ! ! D128 D(15,16,18,21) -25.4151 -DE/DX = 0.0 ! ! D129 D(17,16,18,9) -107.9936 -DE/DX = 0.0 ! ! D130 D(17,16,18,12) -138.9571 -DE/DX = 0.0 ! ! D131 D(17,16,18,20) 0.3345 -DE/DX = 0.0 ! ! D132 D(17,16,18,21) 154.0099 -DE/DX = 0.0 ! ! D133 D(16,17,19,5) 68.5099 -DE/DX = 0.0 ! ! D134 D(16,17,19,7) 53.159 -DE/DX = 0.0 ! ! D135 D(16,17,19,20) 0.5005 -DE/DX = 0.0 ! ! D136 D(16,17,19,22) -179.0418 -DE/DX = 0.0 ! ! D137 D(1,18,20,7) -0.1224 -DE/DX = 0.0 ! ! D138 D(1,18,20,8) 0.2953 -DE/DX = 0.0 ! ! D139 D(1,18,20,10) -29.2392 -DE/DX = 0.0 ! ! D140 D(1,18,20,13) -51.7261 -DE/DX = 0.0 ! ! D141 D(1,18,20,19) 106.6498 -DE/DX = 0.0 ! ! D142 D(1,18,20,23) -101.6406 -DE/DX = 0.0 ! ! D143 D(2,18,20,7) -0.6579 -DE/DX = 0.0 ! ! D144 D(2,18,20,8) -0.2402 -DE/DX = 0.0 ! ! D145 D(2,18,20,10) -29.7747 -DE/DX = 0.0 ! ! D146 D(2,18,20,13) -52.2616 -DE/DX = 0.0 ! ! D147 D(2,18,20,19) 106.1143 -DE/DX = 0.0 ! ! D148 D(2,18,20,23) -102.1761 -DE/DX = 0.0 ! ! D149 D(3,18,20,7) -25.6327 -DE/DX = 0.0 ! ! D150 D(3,18,20,8) -25.215 -DE/DX = 0.0 ! ! D151 D(3,18,20,10) -54.7495 -DE/DX = 0.0 ! ! D152 D(3,18,20,13) -77.2364 -DE/DX = 0.0 ! ! D153 D(3,18,20,19) 81.1395 -DE/DX = 0.0 ! ! D154 D(3,18,20,23) -127.1509 -DE/DX = 0.0 ! ! D155 D(9,18,20,7) 29.04 -DE/DX = 0.0 ! ! D156 D(9,18,20,8) 29.4578 -DE/DX = 0.0 ! ! D157 D(9,18,20,10) -0.0768 -DE/DX = 0.0 ! ! D158 D(9,18,20,13) -22.5637 -DE/DX = 0.0 ! ! D159 D(9,18,20,19) 135.8122 -DE/DX = 0.0 ! ! D160 D(9,18,20,23) -72.4782 -DE/DX = 0.0 ! ! D161 D(12,18,20,7) 51.4776 -DE/DX = 0.0 ! ! D162 D(12,18,20,8) 51.8953 -DE/DX = 0.0 ! ! D163 D(12,18,20,10) 22.3608 -DE/DX = 0.0 ! ! D164 D(12,18,20,13) -0.1261 -DE/DX = 0.0 ! ! D165 D(12,18,20,19) 158.2498 -DE/DX = 0.0 ! ! D166 D(12,18,20,23) -50.0406 -DE/DX = 0.0 ! ! D167 D(16,18,20,7) -106.798 -DE/DX = 0.0 ! ! D168 D(16,18,20,8) -106.3802 -DE/DX = 0.0 ! ! D169 D(16,18,20,10) -135.9148 -DE/DX = 0.0 ! ! D170 D(16,18,20,13) -158.4017 -DE/DX = 0.0 ! ! D171 D(16,18,20,19) -0.0258 -DE/DX = 0.0 ! ! D172 D(16,18,20,23) 151.6838 -DE/DX = 0.0 ! ! D173 D(21,18,20,7) 101.4422 -DE/DX = 0.0 ! ! D174 D(21,18,20,8) 101.8599 -DE/DX = 0.0 ! ! D175 D(21,18,20,10) 72.3254 -DE/DX = 0.0 ! ! D176 D(21,18,20,13) 49.8385 -DE/DX = 0.0 ! ! D177 D(21,18,20,19) -151.7856 -DE/DX = 0.0 ! ! D178 D(21,18,20,23) -0.076 -DE/DX = 0.0 ! ! D179 D(5,19,20,8) 47.9234 -DE/DX = 0.0 ! ! D180 D(5,19,20,10) 20.8831 -DE/DX = 0.0 ! ! D181 D(5,19,20,13) 51.8495 -DE/DX = 0.0 ! ! D182 D(5,19,20,18) -87.3207 -DE/DX = 0.0 ! ! D183 D(5,19,20,23) 119.0486 -DE/DX = 0.0 ! ! D184 D(17,19,20,8) 134.9531 -DE/DX = 0.0 ! ! D185 D(17,19,20,10) 107.9129 -DE/DX = 0.0 ! ! D186 D(17,19,20,13) 138.8792 -DE/DX = 0.0 ! ! D187 D(17,19,20,18) -0.2909 -DE/DX = 0.0 ! ! D188 D(17,19,20,23) -153.9217 -DE/DX = 0.0 ! ! D189 D(22,19,20,8) -45.6251 -DE/DX = 0.0 ! ! D190 D(22,19,20,10) -72.6654 -DE/DX = 0.0 ! ! D191 D(22,19,20,13) -41.699 -DE/DX = 0.0 ! ! D192 D(22,19,20,18) 179.1308 -DE/DX = 0.0 ! ! D193 D(22,19,20,23) 25.5001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.438404 -0.409138 -2.680436 2 1 0 -0.454996 -0.796052 -3.712523 3 6 0 -1.607304 0.080059 -2.101626 4 1 0 -2.549744 0.102061 -2.669700 5 6 0 -1.603838 0.346604 -0.730049 6 1 0 -2.543478 0.581053 -0.207071 7 6 0 -0.431966 0.108041 -0.015641 8 1 0 -0.443464 0.136115 1.086309 9 6 0 0.888018 0.030941 -2.162232 10 6 0 0.892121 0.319143 -0.666797 11 1 0 1.173982 0.967520 -2.718297 12 1 0 1.670937 -0.735281 -2.406706 13 1 0 1.675047 -0.304487 -0.158919 14 1 0 1.183306 1.394064 -0.499851 15 8 0 -2.318057 -3.189368 -3.017160 16 6 0 -1.778337 -2.805296 -1.991984 17 8 0 -2.571184 -2.821621 -0.827404 18 6 0 -0.417836 -2.308278 -1.645905 19 6 0 -1.777051 -2.370227 0.245283 20 6 0 -0.416782 -2.039735 -0.263215 21 1 0 0.447880 -2.596713 -2.247350 22 8 0 -2.315631 -2.341760 1.340228 23 1 0 0.449717 -2.083449 0.401435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102352 0.000000 3 C 1.393076 2.165727 0.000000 4 H 2.172371 2.506403 1.100630 0.000000 5 C 2.394450 3.394209 1.397240 2.171816 0.000000 6 H 3.395490 4.306550 2.171809 2.508788 1.100635 7 C 2.714526 3.805897 2.394480 3.395446 1.393046 8 H 3.806009 4.888544 3.394201 4.306412 2.165625 9 C 1.490504 2.211562 2.496541 3.475743 2.891390 10 C 2.520998 3.512097 2.891888 3.988129 2.496911 11 H 2.120475 2.598508 2.983860 3.823286 3.472024 12 H 2.151887 2.495684 3.391860 4.310969 3.834814 13 H 3.291759 4.172148 3.833511 4.931345 3.391341 14 H 3.261355 4.219230 3.475600 4.507015 2.986358 15 O 3.372855 3.111669 3.468793 3.317816 4.271309 16 C 2.830364 2.957795 2.892499 3.083357 3.399618 17 O 3.715178 4.111580 3.312469 3.455782 3.314044 18 C 2.162732 2.561078 2.706783 3.376821 3.048572 19 C 3.767981 4.459830 3.397160 3.899537 2.891790 20 C 2.915865 3.666869 3.048052 3.863674 2.705854 21 H 2.399697 2.490842 3.377888 4.055553 3.895493 22 O 4.839912 5.601917 4.267704 4.701765 3.466988 23 H 3.618012 4.404605 3.895821 4.817166 3.376760 6 7 8 9 10 6 H 0.000000 7 C 2.172296 0.000000 8 H 2.506165 1.102368 0.000000 9 C 3.987536 2.521142 3.512396 0.000000 10 C 3.476102 1.490561 2.211486 1.522958 0.000000 11 H 4.502791 3.259160 4.216918 1.126128 2.169905 12 H 4.932791 3.294022 4.175066 1.122419 2.178450 13 H 4.310737 2.151792 2.496560 2.178346 1.122421 14 H 3.825654 2.120712 2.597060 2.169979 1.126106 15 O 4.707811 4.841421 5.604587 4.623874 5.304630 16 C 3.903679 3.769108 4.462026 3.896496 4.318516 17 O 3.458868 3.717274 4.115543 4.678136 4.678105 18 C 3.864820 2.914885 3.666157 2.728332 3.094831 19 C 3.082546 2.831810 2.961002 4.320224 3.897317 20 C 3.375576 2.162050 2.560518 3.097817 2.727712 21 H 4.817589 3.615294 4.401833 2.665621 3.346299 22 O 3.314949 3.374626 3.115983 5.306629 4.625822 23 H 4.053279 2.398738 2.488632 3.351887 2.666326 11 12 13 14 15 11 H 0.000000 12 H 1.800995 0.000000 13 H 2.901635 2.288699 0.000000 14 H 2.259099 2.899653 1.800866 0.000000 15 O 5.437221 4.723057 5.695345 6.293189 0.000000 16 C 4.845396 4.044063 4.641124 5.350926 1.220572 17 O 5.653258 4.984235 4.981295 5.654687 2.234803 18 C 3.796678 2.723254 3.256756 4.193379 2.503498 19 C 5.350884 4.647011 4.043222 4.846528 3.406936 20 C 4.195419 3.264157 2.719873 3.795689 3.538462 21 H 3.667802 2.232978 3.334934 4.418247 2.931596 22 O 6.292882 5.702018 4.724768 5.439195 4.439062 23 H 4.423314 3.345832 2.231622 3.666547 4.535463 16 17 18 19 20 16 C 0.000000 17 O 1.408942 0.000000 18 C 1.489215 2.360163 0.000000 19 C 2.279177 1.408921 2.329784 0.000000 20 C 2.329926 2.360318 1.408526 1.489338 0.000000 21 H 2.250503 3.343886 1.092884 3.348856 2.234873 22 O 3.406932 2.234771 3.538324 1.220567 2.503573 23 H 3.348693 3.343768 2.234904 2.250583 1.092928 21 22 23 21 H 0.000000 22 O 4.535715 0.000000 23 H 2.698056 2.931758 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 1.302767 1.356804 0.298877 2 1 0 1.151792 2.443811 0.194949 3 6 0 0.845439 0.696242 1.436933 4 1 0 0.347655 1.250492 2.247121 5 6 0 0.846550 -0.700996 1.434975 6 1 0 0.349995 -1.258292 2.243833 7 6 0 1.304221 -1.357719 0.294874 8 1 0 1.154990 -2.444727 0.188299 9 6 0 2.402106 0.762888 -0.513724 10 6 0 2.401694 -0.760066 -0.517614 11 1 0 3.376069 1.129535 -0.083457 12 1 0 2.354759 1.148536 -1.566747 13 1 0 2.351012 -1.140153 -1.572504 14 1 0 3.376759 -1.129546 -0.092351 15 8 0 -1.948786 2.220129 0.057586 16 6 0 -1.466672 1.139980 -0.243480 17 8 0 -2.155116 0.000676 0.218200 18 6 0 -0.277033 0.704112 -1.026127 19 6 0 -1.467414 -1.139196 -0.243120 20 6 0 -0.277584 -0.704414 -1.026317 21 1 0 0.143266 1.348809 -1.802085 22 8 0 -1.950090 -2.218933 0.058503 23 1 0 0.141201 -1.349246 -1.803043 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578577 0.8580643 0.6509291 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22985 Alpha occ. eigenvalues -- -1.19320 -1.18302 -0.96999 -0.89293 -0.87035 Alpha occ. eigenvalues -- -0.83220 -0.81048 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55236 -0.54617 -0.54054 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48002 -0.47292 -0.45832 -0.45297 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36842 -0.34505 Alpha virt. eigenvalues -- -0.03569 -0.02015 0.02872 0.05603 0.06849 Alpha virt. eigenvalues -- 0.06914 0.09390 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13821 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15076 0.15205 0.15541 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23249 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.083427 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.861238 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150440 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.847277 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150301 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847291 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.083386 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861311 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140043 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.140038 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.900622 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909866 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.909929 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900611 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.265301 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.678871 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.258634 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.207039 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678928 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.206743 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.826734 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265248 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.826723 Mulliken atomic charges: 1 1 C -0.083427 2 H 0.138762 3 C -0.150440 4 H 0.152723 5 C -0.150301 6 H 0.152709 7 C -0.083386 8 H 0.138689 9 C -0.140043 10 C -0.140038 11 H 0.099378 12 H 0.090134 13 H 0.090071 14 H 0.099389 15 O -0.265301 16 C 0.321129 17 O -0.258634 18 C -0.207039 19 C 0.321072 20 C -0.206743 21 H 0.173266 22 O -0.265248 23 H 0.173277 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055334 3 C 0.002283 5 C 0.002408 7 C 0.055303 9 C 0.049469 10 C 0.049422 15 O -0.265301 16 C 0.321129 17 O -0.258634 18 C -0.033773 19 C 0.321072 20 C -0.033466 22 O -0.265248 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8573 Y= -0.0032 Z= -1.9280 Tot= 6.1664 N-N= 4.686206377554D+02 E-N=-8.394447714554D+02 KE=-4.711702533509D+01 1\1\GINC-CX1-7-36-1\FTS\RAM1\ZDO\C10H10O3\SCAN-USER-1\18-Feb-2011\0\\# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity\\endo_ts_freq\\0,1 \C,-0.4384044991,-0.4091383597,-2.6804364631\H,-0.4549958315,-0.796052 2446,-3.7125230079\C,-1.6073036504,0.0800594124,-2.1016258332\H,-2.549 7439734,0.1020605656,-2.6697001844\C,-1.6038379538,0.3466043121,-0.730 0493198\H,-2.5434783207,0.5810529351,-0.2070708885\C,-0.4319657277,0.1 080406695,-0.0156410283\H,-0.4434637689,0.1361151647,1.0863094969\C,0. 8880180558,0.0309412532,-2.1622321307\C,0.8921206129,0.319143207,-0.66 67974301\H,1.1739819877,0.9675202413,-2.7182970519\H,1.6709367546,-0.7 352808553,-2.4067058495\H,1.6750467621,-0.304487401,-0.1589192087\H,1. 1833062733,1.3940637779,-0.4998514409\O,-2.3180574183,-3.1893675161,-3 .0171601473\C,-1.7783373159,-2.8052959859,-1.9919835588\O,-2.571183616 7,-2.8216207356,-0.8274040248\C,-0.4178360891,-2.3082782636,-1.6459046 429\C,-1.7770514528,-2.3702273533,0.2452826542\C,-0.4167823866,-2.0397 346279,-0.2632154505\H,0.4478799054,-2.5967131168,-2.2473502839\O,-2.3 156313,-2.3417603738,1.3402279711\H,0.4497169931,-2.0834490753,0.40143 5263\\Version=EM64L-G09RevB.01\State=1-A\HF=-0.0515046\RMSD=3.049e-09\ RMSF=1.584e-05\Dipole=2.0495553,1.274097,-0.2485599\PG=C01 [X(C10H10O3 )]\\@ I LOVE THOSE WHO LONG FOR THE IMPOSSIBLE. -- GOETHE Job cpu time: 0 days 0 hours 0 minutes 27.2 seconds. File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 18 00:10:37 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; ------------ endo_ts_freq ------------ Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,-0.4384044991,-0.4091383597,-2.6804364631 H,0,-0.4549958315,-0.7960522446,-3.7125230079 C,0,-1.6073036504,0.0800594124,-2.1016258332 H,0,-2.5497439734,0.1020605656,-2.6697001844 C,0,-1.6038379538,0.3466043121,-0.7300493198 H,0,-2.5434783207,0.5810529351,-0.2070708885 C,0,-0.4319657277,0.1080406695,-0.0156410283 H,0,-0.4434637689,0.1361151647,1.0863094969 C,0,0.8880180558,0.0309412532,-2.1622321307 C,0,0.8921206129,0.319143207,-0.6667974301 H,0,1.1739819877,0.9675202413,-2.7182970519 H,0,1.6709367546,-0.7352808553,-2.4067058495 H,0,1.6750467621,-0.304487401,-0.1589192087 H,0,1.1833062733,1.3940637779,-0.4998514409 O,0,-2.3180574183,-3.1893675161,-3.0171601473 C,0,-1.7783373159,-2.8052959859,-1.9919835588 O,0,-2.5711836167,-2.8216207356,-0.8274040248 C,0,-0.4178360891,-2.3082782636,-1.6459046429 C,0,-1.7770514528,-2.3702273533,0.2452826542 C,0,-0.4167823866,-2.0397346279,-0.2632154505 H,0,0.4478799054,-2.5967131168,-2.2473502839 O,0,-2.3156313,-2.3417603738,1.3402279711 H,0,0.4497169931,-2.0834490753,0.401435263 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1024 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3931 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.4905 calculate D2E/DX2 analytically ! ! R4 R(1,16) 2.8304 calculate D2E/DX2 analytically ! ! R5 R(1,18) 2.1627 calculate D2E/DX2 analytically ! ! R6 R(1,21) 2.3997 calculate D2E/DX2 analytically ! ! R7 R(2,16) 2.9578 calculate D2E/DX2 analytically ! ! R8 R(2,18) 2.5611 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.1006 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.3972 calculate D2E/DX2 analytically ! ! R11 R(3,16) 2.8925 calculate D2E/DX2 analytically ! ! R12 R(3,18) 2.7068 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.1006 calculate D2E/DX2 analytically ! ! R14 R(5,7) 1.393 calculate D2E/DX2 analytically ! ! R15 R(5,19) 2.8918 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.1024 calculate D2E/DX2 analytically ! ! R17 R(7,10) 1.4906 calculate D2E/DX2 analytically ! ! R18 R(7,19) 2.8318 calculate D2E/DX2 analytically ! ! R19 R(7,20) 2.1621 calculate D2E/DX2 analytically ! ! R20 R(7,23) 2.3987 calculate D2E/DX2 analytically ! ! R21 R(8,20) 2.5605 calculate D2E/DX2 analytically ! ! R22 R(9,10) 1.523 calculate D2E/DX2 analytically ! ! R23 R(9,11) 1.1261 calculate D2E/DX2 analytically ! ! R24 R(9,12) 1.1224 calculate D2E/DX2 analytically ! ! R25 R(9,18) 2.7283 calculate D2E/DX2 analytically ! ! R26 R(10,13) 1.1224 calculate D2E/DX2 analytically ! ! R27 R(10,14) 1.1261 calculate D2E/DX2 analytically ! ! R28 R(10,20) 2.7277 calculate D2E/DX2 analytically ! ! R29 R(12,18) 2.7233 calculate D2E/DX2 analytically ! ! R30 R(13,20) 2.7199 calculate D2E/DX2 analytically ! ! R31 R(15,16) 1.2206 calculate D2E/DX2 analytically ! ! R32 R(16,17) 1.4089 calculate D2E/DX2 analytically ! ! R33 R(16,18) 1.4892 calculate D2E/DX2 analytically ! ! R34 R(17,19) 1.4089 calculate D2E/DX2 analytically ! ! R35 R(18,20) 1.4085 calculate D2E/DX2 analytically ! ! R36 R(18,21) 1.0929 calculate D2E/DX2 analytically ! ! R37 R(19,20) 1.4893 calculate D2E/DX2 analytically ! ! R38 R(19,22) 1.2206 calculate D2E/DX2 analytically ! ! R39 R(20,23) 1.0929 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.9757 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 116.2657 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 81.6376 calculate D2E/DX2 analytically ! ! A4 A(3,1,9) 119.9055 calculate D2E/DX2 analytically ! ! A5 A(3,1,21) 123.7131 calculate D2E/DX2 analytically ! ! A6 A(9,1,16) 125.9226 calculate D2E/DX2 analytically ! ! A7 A(9,1,21) 82.9772 calculate D2E/DX2 analytically ! ! A8 A(16,1,21) 50.148 calculate D2E/DX2 analytically ! ! A9 A(1,3,4) 120.7338 calculate D2E/DX2 analytically ! ! A10 A(1,3,5) 118.2141 calculate D2E/DX2 analytically ! ! A11 A(4,3,5) 120.3291 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 89.3625 calculate D2E/DX2 analytically ! ! A13 A(4,3,18) 118.7387 calculate D2E/DX2 analytically ! ! A14 A(5,3,16) 98.8142 calculate D2E/DX2 analytically ! ! A15 A(5,3,18) 90.1124 calculate D2E/DX2 analytically ! ! A16 A(3,5,6) 120.3281 calculate D2E/DX2 analytically ! ! A17 A(3,5,7) 118.2186 calculate D2E/DX2 analytically ! ! A18 A(3,5,19) 98.726 calculate D2E/DX2 analytically ! ! A19 A(6,5,7) 120.729 calculate D2E/DX2 analytically ! ! A20 A(6,5,19) 89.3541 calculate D2E/DX2 analytically ! ! A21 A(5,7,8) 119.9675 calculate D2E/DX2 analytically ! ! A22 A(5,7,10) 119.933 calculate D2E/DX2 analytically ! ! A23 A(5,7,20) 96.7366 calculate D2E/DX2 analytically ! ! A24 A(5,7,23) 123.699 calculate D2E/DX2 analytically ! ! A25 A(8,7,10) 116.2537 calculate D2E/DX2 analytically ! ! A26 A(8,7,19) 85.7119 calculate D2E/DX2 analytically ! ! A27 A(8,7,23) 81.5639 calculate D2E/DX2 analytically ! ! A28 A(10,7,19) 125.8834 calculate D2E/DX2 analytically ! ! A29 A(10,7,23) 83.0408 calculate D2E/DX2 analytically ! ! A30 A(19,7,23) 50.1356 calculate D2E/DX2 analytically ! ! A31 A(1,9,10) 113.5568 calculate D2E/DX2 analytically ! ! A32 A(1,9,11) 107.4495 calculate D2E/DX2 analytically ! ! A33 A(1,9,12) 110.0877 calculate D2E/DX2 analytically ! ! A34 A(10,9,11) 109.0741 calculate D2E/DX2 analytically ! ! A35 A(10,9,12) 109.9487 calculate D2E/DX2 analytically ! ! A36 A(10,9,18) 88.7229 calculate D2E/DX2 analytically ! ! A37 A(11,9,12) 106.4436 calculate D2E/DX2 analytically ! ! A38 A(11,9,18) 158.1336 calculate D2E/DX2 analytically ! ! A39 A(7,10,9) 113.5634 calculate D2E/DX2 analytically ! ! A40 A(7,10,13) 110.0762 calculate D2E/DX2 analytically ! ! A41 A(7,10,14) 107.465 calculate D2E/DX2 analytically ! ! A42 A(9,10,13) 109.9404 calculate D2E/DX2 analytically ! ! A43 A(9,10,14) 109.081 calculate D2E/DX2 analytically ! ! A44 A(9,10,20) 88.8735 calculate D2E/DX2 analytically ! ! A45 A(13,10,14) 106.434 calculate D2E/DX2 analytically ! ! A46 A(14,10,20) 158.0669 calculate D2E/DX2 analytically ! ! A47 A(1,16,15) 105.7494 calculate D2E/DX2 analytically ! ! A48 A(1,16,17) 118.5068 calculate D2E/DX2 analytically ! ! A49 A(2,16,3) 43.4369 calculate D2E/DX2 analytically ! ! A50 A(2,16,15) 85.5847 calculate D2E/DX2 analytically ! ! A51 A(2,16,17) 137.7695 calculate D2E/DX2 analytically ! ! A52 A(3,16,15) 107.9506 calculate D2E/DX2 analytically ! ! A53 A(3,16,17) 94.3681 calculate D2E/DX2 analytically ! ! A54 A(15,16,17) 116.2167 calculate D2E/DX2 analytically ! ! A55 A(15,16,18) 134.7628 calculate D2E/DX2 analytically ! ! A56 A(17,16,18) 109.0183 calculate D2E/DX2 analytically ! ! A57 A(16,17,19) 107.9639 calculate D2E/DX2 analytically ! ! A58 A(1,18,12) 50.6868 calculate D2E/DX2 analytically ! ! A59 A(1,18,20) 107.5873 calculate D2E/DX2 analytically ! ! A60 A(2,18,3) 48.4532 calculate D2E/DX2 analytically ! ! A61 A(2,18,9) 49.3061 calculate D2E/DX2 analytically ! ! A62 A(2,18,12) 56.2639 calculate D2E/DX2 analytically ! ! A63 A(2,18,20) 132.8098 calculate D2E/DX2 analytically ! ! A64 A(2,18,21) 73.9337 calculate D2E/DX2 analytically ! ! A65 A(3,18,9) 54.6867 calculate D2E/DX2 analytically ! ! A66 A(3,18,12) 77.312 calculate D2E/DX2 analytically ! ! A67 A(3,18,20) 89.8497 calculate D2E/DX2 analytically ! ! A68 A(3,18,21) 119.2298 calculate D2E/DX2 analytically ! ! A69 A(9,18,16) 132.7988 calculate D2E/DX2 analytically ! ! A70 A(9,18,20) 91.2579 calculate D2E/DX2 analytically ! ! A71 A(9,18,21) 75.1075 calculate D2E/DX2 analytically ! ! A72 A(12,18,16) 145.9525 calculate D2E/DX2 analytically ! ! A73 A(12,18,20) 99.4129 calculate D2E/DX2 analytically ! ! A74 A(12,18,21) 52.4912 calculate D2E/DX2 analytically ! ! A75 A(16,18,20) 107.0042 calculate D2E/DX2 analytically ! ! A76 A(16,18,21) 120.5108 calculate D2E/DX2 analytically ! ! A77 A(20,18,21) 126.1541 calculate D2E/DX2 analytically ! ! A78 A(5,19,17) 94.4721 calculate D2E/DX2 analytically ! ! A79 A(5,19,20) 67.769 calculate D2E/DX2 analytically ! ! A80 A(5,19,22) 107.8835 calculate D2E/DX2 analytically ! ! A81 A(7,19,17) 118.5522 calculate D2E/DX2 analytically ! ! A82 A(7,19,22) 105.7737 calculate D2E/DX2 analytically ! ! A83 A(17,19,20) 109.023 calculate D2E/DX2 analytically ! ! A84 A(17,19,22) 116.216 calculate D2E/DX2 analytically ! ! A85 A(20,19,22) 134.7588 calculate D2E/DX2 analytically ! ! A86 A(7,20,13) 50.7455 calculate D2E/DX2 analytically ! ! A87 A(7,20,18) 107.5658 calculate D2E/DX2 analytically ! ! A88 A(8,20,10) 49.3161 calculate D2E/DX2 analytically ! ! A89 A(8,20,13) 56.3348 calculate D2E/DX2 analytically ! ! A90 A(8,20,18) 132.7959 calculate D2E/DX2 analytically ! ! A91 A(8,20,19) 89.9486 calculate D2E/DX2 analytically ! ! A92 A(8,20,23) 73.843 calculate D2E/DX2 analytically ! ! A93 A(10,20,18) 91.1456 calculate D2E/DX2 analytically ! ! A94 A(10,20,19) 132.8972 calculate D2E/DX2 analytically ! ! A95 A(10,20,23) 75.1747 calculate D2E/DX2 analytically ! ! A96 A(13,20,18) 99.1984 calculate D2E/DX2 analytically ! ! A97 A(13,20,19) 146.1934 calculate D2E/DX2 analytically ! ! A98 A(13,20,23) 52.5871 calculate D2E/DX2 analytically ! ! A99 A(18,20,19) 106.988 calculate D2E/DX2 analytically ! ! A100 A(18,20,23) 126.1534 calculate D2E/DX2 analytically ! ! A101 A(19,20,23) 120.5045 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -1.0704 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 169.2195 calculate D2E/DX2 analytically ! ! D3 D(9,1,3,4) 156.0144 calculate D2E/DX2 analytically ! ! D4 D(9,1,3,5) -33.6957 calculate D2E/DX2 analytically ! ! D5 D(21,1,3,4) -101.6164 calculate D2E/DX2 analytically ! ! D6 D(21,1,3,5) 68.6736 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) -169.7639 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) 69.5228 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) -46.0017 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) 32.3296 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,11) -88.3837 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,12) 156.0918 calculate D2E/DX2 analytically ! ! D13 D(16,1,9,10) -65.1603 calculate D2E/DX2 analytically ! ! D14 D(16,1,9,11) 174.1264 calculate D2E/DX2 analytically ! ! D15 D(16,1,9,12) 58.6019 calculate D2E/DX2 analytically ! ! D16 D(21,1,9,10) -92.7195 calculate D2E/DX2 analytically ! ! D17 D(21,1,9,11) 146.5672 calculate D2E/DX2 analytically ! ! D18 D(21,1,9,12) 31.0427 calculate D2E/DX2 analytically ! ! D19 D(9,1,16,15) -142.6011 calculate D2E/DX2 analytically ! ! D20 D(9,1,16,17) 84.9065 calculate D2E/DX2 analytically ! ! D21 D(21,1,16,15) -105.8644 calculate D2E/DX2 analytically ! ! D22 D(21,1,16,17) 121.6433 calculate D2E/DX2 analytically ! ! D23 D(1,2,16,18) -52.9046 calculate D2E/DX2 analytically ! ! D24 D(1,3,5,6) -170.3556 calculate D2E/DX2 analytically ! ! D25 D(1,3,5,7) -0.034 calculate D2E/DX2 analytically ! ! D26 D(1,3,5,19) -75.9637 calculate D2E/DX2 analytically ! ! D27 D(4,3,5,6) -0.0249 calculate D2E/DX2 analytically ! ! D28 D(4,3,5,7) 170.2967 calculate D2E/DX2 analytically ! ! D29 D(4,3,5,19) 94.367 calculate D2E/DX2 analytically ! ! D30 D(16,3,5,6) -94.4796 calculate D2E/DX2 analytically ! ! D31 D(16,3,5,7) 75.842 calculate D2E/DX2 analytically ! ! D32 D(16,3,5,19) -0.0877 calculate D2E/DX2 analytically ! ! D33 D(18,3,5,6) -123.9566 calculate D2E/DX2 analytically ! ! D34 D(18,3,5,7) 46.365 calculate D2E/DX2 analytically ! ! D35 D(18,3,5,19) -29.5647 calculate D2E/DX2 analytically ! ! D36 D(4,3,16,2) 95.1079 calculate D2E/DX2 analytically ! ! D37 D(4,3,16,15) 32.4848 calculate D2E/DX2 analytically ! ! D38 D(4,3,16,17) -86.8868 calculate D2E/DX2 analytically ! ! D39 D(5,3,16,2) -144.2744 calculate D2E/DX2 analytically ! ! D40 D(5,3,16,15) 153.1025 calculate D2E/DX2 analytically ! ! D41 D(5,3,16,17) 33.7309 calculate D2E/DX2 analytically ! ! D42 D(4,3,18,2) 79.3016 calculate D2E/DX2 analytically ! ! D43 D(4,3,18,9) 143.2053 calculate D2E/DX2 analytically ! ! D44 D(4,3,18,12) 135.1683 calculate D2E/DX2 analytically ! ! D45 D(4,3,18,20) -125.1466 calculate D2E/DX2 analytically ! ! D46 D(4,3,18,21) 102.4322 calculate D2E/DX2 analytically ! ! D47 D(5,3,18,2) -155.4598 calculate D2E/DX2 analytically ! ! D48 D(5,3,18,9) -91.5561 calculate D2E/DX2 analytically ! ! D49 D(5,3,18,12) -99.5931 calculate D2E/DX2 analytically ! ! D50 D(5,3,18,20) 0.092 calculate D2E/DX2 analytically ! ! D51 D(5,3,18,21) -132.3292 calculate D2E/DX2 analytically ! ! D52 D(3,5,7,8) -169.2321 calculate D2E/DX2 analytically ! ! D53 D(3,5,7,10) 33.6652 calculate D2E/DX2 analytically ! ! D54 D(3,5,7,20) -65.8968 calculate D2E/DX2 analytically ! ! D55 D(3,5,7,23) -68.8055 calculate D2E/DX2 analytically ! ! D56 D(6,5,7,8) 1.0491 calculate D2E/DX2 analytically ! ! D57 D(6,5,7,10) -156.0536 calculate D2E/DX2 analytically ! ! D58 D(6,5,7,20) 104.3844 calculate D2E/DX2 analytically ! ! D59 D(6,5,7,23) 101.4757 calculate D2E/DX2 analytically ! ! D60 D(3,5,19,17) -33.501 calculate D2E/DX2 analytically ! ! D61 D(3,5,19,20) 75.2364 calculate D2E/DX2 analytically ! ! D62 D(3,5,19,22) -152.8967 calculate D2E/DX2 analytically ! ! D63 D(6,5,19,17) 87.1073 calculate D2E/DX2 analytically ! ! D64 D(6,5,19,20) -164.1553 calculate D2E/DX2 analytically ! ! D65 D(6,5,19,22) -32.2884 calculate D2E/DX2 analytically ! ! D66 D(5,7,10,9) -32.1006 calculate D2E/DX2 analytically ! ! D67 D(5,7,10,13) -155.8481 calculate D2E/DX2 analytically ! ! D68 D(5,7,10,14) 88.6362 calculate D2E/DX2 analytically ! ! D69 D(8,7,10,9) 169.9752 calculate D2E/DX2 analytically ! ! D70 D(8,7,10,13) 46.2277 calculate D2E/DX2 analytically ! ! D71 D(8,7,10,14) -69.288 calculate D2E/DX2 analytically ! ! D72 D(19,7,10,9) 65.2658 calculate D2E/DX2 analytically ! ! D73 D(19,7,10,13) -58.4816 calculate D2E/DX2 analytically ! ! D74 D(19,7,10,14) -173.9974 calculate D2E/DX2 analytically ! ! D75 D(23,7,10,9) 92.978 calculate D2E/DX2 analytically ! ! D76 D(23,7,10,13) -30.7695 calculate D2E/DX2 analytically ! ! D77 D(23,7,10,14) -146.2852 calculate D2E/DX2 analytically ! ! D78 D(8,7,19,17) 155.8217 calculate D2E/DX2 analytically ! ! D79 D(8,7,19,22) 23.2662 calculate D2E/DX2 analytically ! ! D80 D(10,7,19,17) -84.6238 calculate D2E/DX2 analytically ! ! D81 D(10,7,19,22) 142.8208 calculate D2E/DX2 analytically ! ! D82 D(23,7,19,17) -121.5932 calculate D2E/DX2 analytically ! ! D83 D(23,7,19,22) 105.8513 calculate D2E/DX2 analytically ! ! D84 D(5,7,20,13) 145.2203 calculate D2E/DX2 analytically ! ! D85 D(5,7,20,18) 57.6359 calculate D2E/DX2 analytically ! ! D86 D(1,9,10,7) -0.1534 calculate D2E/DX2 analytically ! ! D87 D(1,9,10,13) 123.668 calculate D2E/DX2 analytically ! ! D88 D(1,9,10,14) -119.9763 calculate D2E/DX2 analytically ! ! D89 D(1,9,10,20) 47.1689 calculate D2E/DX2 analytically ! ! D90 D(11,9,10,7) 119.6408 calculate D2E/DX2 analytically ! ! D91 D(11,9,10,13) -116.5379 calculate D2E/DX2 analytically ! ! D92 D(11,9,10,14) -0.1821 calculate D2E/DX2 analytically ! ! D93 D(11,9,10,20) 166.9631 calculate D2E/DX2 analytically ! ! D94 D(12,9,10,7) -123.9912 calculate D2E/DX2 analytically ! ! D95 D(12,9,10,13) -0.1699 calculate D2E/DX2 analytically ! ! D96 D(12,9,10,14) 116.1859 calculate D2E/DX2 analytically ! ! D97 D(12,9,10,20) -76.6689 calculate D2E/DX2 analytically ! ! D98 D(18,9,10,7) -47.3933 calculate D2E/DX2 analytically ! ! D99 D(18,9,10,13) 76.4281 calculate D2E/DX2 analytically ! ! D100 D(18,9,10,14) -167.2162 calculate D2E/DX2 analytically ! ! D101 D(18,9,10,20) -0.071 calculate D2E/DX2 analytically ! ! D102 D(10,9,18,2) 151.4939 calculate D2E/DX2 analytically ! ! D103 D(10,9,18,3) 89.062 calculate D2E/DX2 analytically ! ! D104 D(10,9,18,16) 114.9083 calculate D2E/DX2 analytically ! ! D105 D(10,9,18,20) 0.1375 calculate D2E/DX2 analytically ! ! D106 D(10,9,18,21) -127.075 calculate D2E/DX2 analytically ! ! D107 D(11,9,18,2) 6.1992 calculate D2E/DX2 analytically ! ! D108 D(11,9,18,3) -56.2327 calculate D2E/DX2 analytically ! ! D109 D(11,9,18,16) -30.3865 calculate D2E/DX2 analytically ! ! D110 D(11,9,18,20) -145.1572 calculate D2E/DX2 analytically ! ! D111 D(11,9,18,21) 87.6303 calculate D2E/DX2 analytically ! ! D112 D(9,10,20,8) -151.3731 calculate D2E/DX2 analytically ! ! D113 D(9,10,20,18) 0.1375 calculate D2E/DX2 analytically ! ! D114 D(9,10,20,19) -114.5386 calculate D2E/DX2 analytically ! ! D115 D(9,10,20,23) 127.3731 calculate D2E/DX2 analytically ! ! D116 D(14,10,20,8) -5.6298 calculate D2E/DX2 analytically ! ! D117 D(14,10,20,18) 145.8809 calculate D2E/DX2 analytically ! ! D118 D(14,10,20,19) 31.2048 calculate D2E/DX2 analytically ! ! D119 D(14,10,20,23) -86.8835 calculate D2E/DX2 analytically ! ! D120 D(1,16,17,19) -53.2566 calculate D2E/DX2 analytically ! ! D121 D(2,16,17,19) -66.4641 calculate D2E/DX2 analytically ! ! D122 D(3,16,17,19) -68.5047 calculate D2E/DX2 analytically ! ! D123 D(15,16,17,19) 179.0283 calculate D2E/DX2 analytically ! ! D124 D(18,16,17,19) -0.5166 calculate D2E/DX2 analytically ! ! D125 D(15,16,18,9) 72.5814 calculate D2E/DX2 analytically ! ! D126 D(15,16,18,12) 41.618 calculate D2E/DX2 analytically ! ! D127 D(15,16,18,20) -179.0905 calculate D2E/DX2 analytically ! ! D128 D(15,16,18,21) -25.4151 calculate D2E/DX2 analytically ! ! D129 D(17,16,18,9) -107.9936 calculate D2E/DX2 analytically ! ! D130 D(17,16,18,12) -138.9571 calculate D2E/DX2 analytically ! ! D131 D(17,16,18,20) 0.3345 calculate D2E/DX2 analytically ! ! D132 D(17,16,18,21) 154.0099 calculate D2E/DX2 analytically ! ! D133 D(16,17,19,5) 68.5099 calculate D2E/DX2 analytically ! ! D134 D(16,17,19,7) 53.159 calculate D2E/DX2 analytically ! ! D135 D(16,17,19,20) 0.5005 calculate D2E/DX2 analytically ! ! D136 D(16,17,19,22) -179.0418 calculate D2E/DX2 analytically ! ! D137 D(1,18,20,7) -0.1224 calculate D2E/DX2 analytically ! ! D138 D(1,18,20,8) 0.2953 calculate D2E/DX2 analytically ! ! D139 D(1,18,20,10) -29.2392 calculate D2E/DX2 analytically ! ! D140 D(1,18,20,13) -51.7261 calculate D2E/DX2 analytically ! ! D141 D(1,18,20,19) 106.6498 calculate D2E/DX2 analytically ! ! D142 D(1,18,20,23) -101.6406 calculate D2E/DX2 analytically ! ! D143 D(2,18,20,7) -0.6579 calculate D2E/DX2 analytically ! ! D144 D(2,18,20,8) -0.2402 calculate D2E/DX2 analytically ! ! D145 D(2,18,20,10) -29.7747 calculate D2E/DX2 analytically ! ! D146 D(2,18,20,13) -52.2616 calculate D2E/DX2 analytically ! ! D147 D(2,18,20,19) 106.1143 calculate D2E/DX2 analytically ! ! D148 D(2,18,20,23) -102.1761 calculate D2E/DX2 analytically ! ! D149 D(3,18,20,7) -25.6327 calculate D2E/DX2 analytically ! ! D150 D(3,18,20,8) -25.215 calculate D2E/DX2 analytically ! ! D151 D(3,18,20,10) -54.7495 calculate D2E/DX2 analytically ! ! D152 D(3,18,20,13) -77.2364 calculate D2E/DX2 analytically ! ! D153 D(3,18,20,19) 81.1395 calculate D2E/DX2 analytically ! ! D154 D(3,18,20,23) -127.1509 calculate D2E/DX2 analytically ! ! D155 D(9,18,20,7) 29.04 calculate D2E/DX2 analytically ! ! D156 D(9,18,20,8) 29.4578 calculate D2E/DX2 analytically ! ! D157 D(9,18,20,10) -0.0768 calculate D2E/DX2 analytically ! ! D158 D(9,18,20,13) -22.5637 calculate D2E/DX2 analytically ! ! D159 D(9,18,20,19) 135.8122 calculate D2E/DX2 analytically ! ! D160 D(9,18,20,23) -72.4782 calculate D2E/DX2 analytically ! ! D161 D(12,18,20,7) 51.4776 calculate D2E/DX2 analytically ! ! D162 D(12,18,20,8) 51.8953 calculate D2E/DX2 analytically ! ! D163 D(12,18,20,10) 22.3608 calculate D2E/DX2 analytically ! ! D164 D(12,18,20,13) -0.1261 calculate D2E/DX2 analytically ! ! D165 D(12,18,20,19) 158.2498 calculate D2E/DX2 analytically ! ! D166 D(12,18,20,23) -50.0406 calculate D2E/DX2 analytically ! ! D167 D(16,18,20,7) -106.798 calculate D2E/DX2 analytically ! ! D168 D(16,18,20,8) -106.3802 calculate D2E/DX2 analytically ! ! D169 D(16,18,20,10) -135.9148 calculate D2E/DX2 analytically ! ! D170 D(16,18,20,13) -158.4017 calculate D2E/DX2 analytically ! ! D171 D(16,18,20,19) -0.0258 calculate D2E/DX2 analytically ! ! D172 D(16,18,20,23) 151.6838 calculate D2E/DX2 analytically ! ! D173 D(21,18,20,7) 101.4422 calculate D2E/DX2 analytically ! ! D174 D(21,18,20,8) 101.8599 calculate D2E/DX2 analytically ! ! D175 D(21,18,20,10) 72.3254 calculate D2E/DX2 analytically ! ! D176 D(21,18,20,13) 49.8385 calculate D2E/DX2 analytically ! ! D177 D(21,18,20,19) -151.7856 calculate D2E/DX2 analytically ! ! D178 D(21,18,20,23) -0.076 calculate D2E/DX2 analytically ! ! D179 D(5,19,20,8) 47.9234 calculate D2E/DX2 analytically ! ! D180 D(5,19,20,10) 20.8831 calculate D2E/DX2 analytically ! ! D181 D(5,19,20,13) 51.8495 calculate D2E/DX2 analytically ! ! D182 D(5,19,20,18) -87.3207 calculate D2E/DX2 analytically ! ! D183 D(5,19,20,23) 119.0486 calculate D2E/DX2 analytically ! ! D184 D(17,19,20,8) 134.9531 calculate D2E/DX2 analytically ! ! D185 D(17,19,20,10) 107.9129 calculate D2E/DX2 analytically ! ! D186 D(17,19,20,13) 138.8792 calculate D2E/DX2 analytically ! ! D187 D(17,19,20,18) -0.2909 calculate D2E/DX2 analytically ! ! D188 D(17,19,20,23) -153.9217 calculate D2E/DX2 analytically ! ! D189 D(22,19,20,8) -45.6251 calculate D2E/DX2 analytically ! ! D190 D(22,19,20,10) -72.6654 calculate D2E/DX2 analytically ! ! D191 D(22,19,20,13) -41.699 calculate D2E/DX2 analytically ! ! D192 D(22,19,20,18) 179.1308 calculate D2E/DX2 analytically ! ! D193 D(22,19,20,23) 25.5001 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 -0.438404 -0.409138 -2.680436 2 1 0 -0.454996 -0.796052 -3.712523 3 6 0 -1.607304 0.080059 -2.101626 4 1 0 -2.549744 0.102061 -2.669700 5 6 0 -1.603838 0.346604 -0.730049 6 1 0 -2.543478 0.581053 -0.207071 7 6 0 -0.431966 0.108041 -0.015641 8 1 0 -0.443464 0.136115 1.086309 9 6 0 0.888018 0.030941 -2.162232 10 6 0 0.892121 0.319143 -0.666797 11 1 0 1.173982 0.967520 -2.718297 12 1 0 1.670937 -0.735281 -2.406706 13 1 0 1.675047 -0.304487 -0.158919 14 1 0 1.183306 1.394064 -0.499851 15 8 0 -2.318057 -3.189368 -3.017160 16 6 0 -1.778337 -2.805296 -1.991984 17 8 0 -2.571184 -2.821621 -0.827404 18 6 0 -0.417836 -2.308278 -1.645905 19 6 0 -1.777051 -2.370227 0.245283 20 6 0 -0.416782 -2.039735 -0.263215 21 1 0 0.447880 -2.596713 -2.247350 22 8 0 -2.315631 -2.341760 1.340228 23 1 0 0.449717 -2.083449 0.401435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102352 0.000000 3 C 1.393076 2.165727 0.000000 4 H 2.172371 2.506403 1.100630 0.000000 5 C 2.394450 3.394209 1.397240 2.171816 0.000000 6 H 3.395490 4.306550 2.171809 2.508788 1.100635 7 C 2.714526 3.805897 2.394480 3.395446 1.393046 8 H 3.806009 4.888544 3.394201 4.306412 2.165625 9 C 1.490504 2.211562 2.496541 3.475743 2.891390 10 C 2.520998 3.512097 2.891888 3.988129 2.496911 11 H 2.120475 2.598508 2.983860 3.823286 3.472024 12 H 2.151887 2.495684 3.391860 4.310969 3.834814 13 H 3.291759 4.172148 3.833511 4.931345 3.391341 14 H 3.261355 4.219230 3.475600 4.507015 2.986358 15 O 3.372855 3.111669 3.468793 3.317816 4.271309 16 C 2.830364 2.957795 2.892499 3.083357 3.399618 17 O 3.715178 4.111580 3.312469 3.455782 3.314044 18 C 2.162732 2.561078 2.706783 3.376821 3.048572 19 C 3.767981 4.459830 3.397160 3.899537 2.891790 20 C 2.915865 3.666869 3.048052 3.863674 2.705854 21 H 2.399697 2.490842 3.377888 4.055553 3.895493 22 O 4.839912 5.601917 4.267704 4.701765 3.466988 23 H 3.618012 4.404605 3.895821 4.817166 3.376760 6 7 8 9 10 6 H 0.000000 7 C 2.172296 0.000000 8 H 2.506165 1.102368 0.000000 9 C 3.987536 2.521142 3.512396 0.000000 10 C 3.476102 1.490561 2.211486 1.522958 0.000000 11 H 4.502791 3.259160 4.216918 1.126128 2.169905 12 H 4.932791 3.294022 4.175066 1.122419 2.178450 13 H 4.310737 2.151792 2.496560 2.178346 1.122421 14 H 3.825654 2.120712 2.597060 2.169979 1.126106 15 O 4.707811 4.841421 5.604587 4.623874 5.304630 16 C 3.903679 3.769108 4.462026 3.896496 4.318516 17 O 3.458868 3.717274 4.115543 4.678136 4.678105 18 C 3.864820 2.914885 3.666157 2.728332 3.094831 19 C 3.082546 2.831810 2.961002 4.320224 3.897317 20 C 3.375576 2.162050 2.560518 3.097817 2.727712 21 H 4.817589 3.615294 4.401833 2.665621 3.346299 22 O 3.314949 3.374626 3.115983 5.306629 4.625822 23 H 4.053279 2.398738 2.488632 3.351887 2.666326 11 12 13 14 15 11 H 0.000000 12 H 1.800995 0.000000 13 H 2.901635 2.288699 0.000000 14 H 2.259099 2.899653 1.800866 0.000000 15 O 5.437221 4.723057 5.695345 6.293189 0.000000 16 C 4.845396 4.044063 4.641124 5.350926 1.220572 17 O 5.653258 4.984235 4.981295 5.654687 2.234803 18 C 3.796678 2.723254 3.256756 4.193379 2.503498 19 C 5.350884 4.647011 4.043222 4.846528 3.406936 20 C 4.195419 3.264157 2.719873 3.795689 3.538462 21 H 3.667802 2.232978 3.334934 4.418247 2.931596 22 O 6.292882 5.702018 4.724768 5.439195 4.439062 23 H 4.423314 3.345832 2.231622 3.666547 4.535463 16 17 18 19 20 16 C 0.000000 17 O 1.408942 0.000000 18 C 1.489215 2.360163 0.000000 19 C 2.279177 1.408921 2.329784 0.000000 20 C 2.329926 2.360318 1.408526 1.489338 0.000000 21 H 2.250503 3.343886 1.092884 3.348856 2.234873 22 O 3.406932 2.234771 3.538324 1.220567 2.503573 23 H 3.348693 3.343768 2.234904 2.250583 1.092928 21 22 23 21 H 0.000000 22 O 4.535715 0.000000 23 H 2.698056 2.931758 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 1.302767 1.356804 0.298877 2 1 0 1.151792 2.443811 0.194949 3 6 0 0.845439 0.696242 1.436933 4 1 0 0.347655 1.250492 2.247121 5 6 0 0.846550 -0.700996 1.434975 6 1 0 0.349995 -1.258292 2.243833 7 6 0 1.304221 -1.357719 0.294874 8 1 0 1.154990 -2.444727 0.188299 9 6 0 2.402106 0.762888 -0.513724 10 6 0 2.401694 -0.760066 -0.517614 11 1 0 3.376069 1.129535 -0.083457 12 1 0 2.354759 1.148536 -1.566747 13 1 0 2.351012 -1.140153 -1.572504 14 1 0 3.376759 -1.129546 -0.092351 15 8 0 -1.948786 2.220129 0.057586 16 6 0 -1.466672 1.139980 -0.243480 17 8 0 -2.155116 0.000676 0.218200 18 6 0 -0.277033 0.704112 -1.026127 19 6 0 -1.467414 -1.139196 -0.243120 20 6 0 -0.277584 -0.704414 -1.026317 21 1 0 0.143266 1.348809 -1.802085 22 8 0 -1.950090 -2.218933 0.058503 23 1 0 0.141201 -1.349246 -1.803043 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578577 0.8580643 0.6509291 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6206377554 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515046111914E-01 A.U. after 2 cycles Convg = 0.3057D-09 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.36D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 LinEq1: Iter= 9 NonCon= 11 RMS=5.92D-08 Max=7.50D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.52D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22985 Alpha occ. eigenvalues -- -1.19320 -1.18302 -0.96999 -0.89293 -0.87035 Alpha occ. eigenvalues -- -0.83220 -0.81048 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55236 -0.54617 -0.54054 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48002 -0.47292 -0.45832 -0.45297 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36842 -0.34505 Alpha virt. eigenvalues -- -0.03569 -0.02015 0.02872 0.05603 0.06849 Alpha virt. eigenvalues -- 0.06914 0.09390 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13821 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15076 0.15205 0.15541 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23249 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.083427 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.861238 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150440 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.847277 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150301 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847291 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.083386 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861311 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140043 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.140038 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.900622 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909866 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.909929 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900611 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.265301 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.678871 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.258634 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.207039 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678928 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.206743 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.826734 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265248 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.826723 Mulliken atomic charges: 1 1 C -0.083427 2 H 0.138762 3 C -0.150440 4 H 0.152723 5 C -0.150301 6 H 0.152709 7 C -0.083386 8 H 0.138689 9 C -0.140043 10 C -0.140038 11 H 0.099378 12 H 0.090134 13 H 0.090071 14 H 0.099389 15 O -0.265301 16 C 0.321129 17 O -0.258634 18 C -0.207039 19 C 0.321072 20 C -0.206743 21 H 0.173266 22 O -0.265248 23 H 0.173277 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055334 3 C 0.002283 5 C 0.002408 7 C 0.055303 9 C 0.049469 10 C 0.049422 15 O -0.265301 16 C 0.321129 17 O -0.258634 18 C -0.033773 19 C 0.321072 20 C -0.033466 22 O -0.265248 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.066186 2 H 0.098169 3 C -0.189154 4 H 0.147450 5 C -0.188911 6 H 0.147440 7 C -0.066673 8 H 0.098168 9 C -0.041920 10 C -0.041929 11 H 0.050484 12 H 0.036145 13 H 0.036028 14 H 0.050533 15 O -0.711110 16 C 1.115223 17 O -0.809755 18 C -0.151244 19 C 1.114703 20 C -0.150144 21 H 0.116840 22 O -0.710905 23 H 0.116748 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.031984 2 H 0.000000 3 C -0.041704 4 H 0.000000 5 C -0.041471 6 H 0.000000 7 C 0.031496 8 H 0.000000 9 C 0.044709 10 C 0.044631 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.711110 16 C 1.115223 17 O -0.809755 18 C -0.034404 19 C 1.114703 20 C -0.033397 21 H 0.000000 22 O -0.710905 23 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8573 Y= -0.0032 Z= -1.9280 Tot= 6.1664 N-N= 4.686206377554D+02 E-N=-8.394447714527D+02 KE=-4.711702533500D+01 Exact polarizability: 98.594 -0.013 121.592 0.847 0.003 82.624 Approx polarizability: 66.329 -0.016 116.027 0.813 -0.001 72.222 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -806.4643 -1.6480 -0.6836 -0.3063 -0.0104 1.1692 Low frequencies --- 2.0515 62.4240 111.7625 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -806.4643 62.4240 111.7625 Red. masses -- 6.7002 4.3326 6.8003 Frc consts -- 2.5675 0.0099 0.0500 IR Inten -- 71.5310 1.5332 3.4389 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.07 0.25 0.09 0.03 -0.12 0.13 0.00 0.05 2 1 0.06 0.02 0.03 0.18 0.04 -0.19 0.12 0.00 0.07 3 6 0.02 0.09 -0.06 0.06 0.16 -0.06 0.27 0.00 0.11 4 1 -0.22 -0.05 -0.10 0.11 0.27 -0.09 0.38 0.00 0.17 5 6 0.02 -0.09 -0.06 -0.06 0.16 0.06 0.27 0.00 0.11 6 1 -0.22 0.05 -0.10 -0.11 0.27 0.09 0.38 0.00 0.17 7 6 0.24 -0.07 0.25 -0.09 0.03 0.12 0.13 0.00 0.05 8 1 0.06 -0.02 0.03 -0.18 0.04 0.19 0.12 0.00 0.07 9 6 -0.01 0.00 0.00 0.01 -0.11 -0.11 0.04 0.00 -0.07 10 6 -0.01 0.00 0.00 -0.01 -0.11 0.11 0.04 0.00 -0.07 11 1 0.05 -0.02 -0.08 0.06 -0.07 -0.25 0.09 0.00 -0.17 12 1 -0.08 0.01 0.01 -0.07 -0.27 -0.17 -0.06 0.00 -0.06 13 1 -0.08 -0.01 0.01 0.07 -0.27 0.17 -0.07 0.00 -0.06 14 1 0.04 0.02 -0.08 -0.06 -0.07 0.25 0.09 0.00 -0.17 15 8 0.01 0.00 0.00 -0.03 -0.05 0.19 -0.20 -0.01 -0.15 16 6 -0.02 0.00 0.01 -0.02 -0.02 0.08 -0.11 0.00 -0.01 17 8 -0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 -0.10 18 6 -0.23 -0.12 -0.23 -0.02 0.06 0.03 0.01 0.00 0.17 19 6 -0.02 0.00 0.01 0.02 -0.02 -0.08 -0.11 0.00 -0.01 20 6 -0.23 0.12 -0.23 0.02 0.06 -0.03 0.01 0.00 0.17 21 1 0.28 0.12 0.26 -0.09 0.10 0.03 0.04 -0.01 0.17 22 8 0.01 0.00 0.00 0.03 -0.06 -0.19 -0.21 0.01 -0.15 23 1 0.28 -0.12 0.26 0.09 0.10 -0.03 0.04 0.01 0.17 4 5 6 A A A Frequencies -- 113.6121 166.3365 187.9442 Red. masses -- 7.1814 15.5207 2.2239 Frc consts -- 0.0546 0.2530 0.0463 IR Inten -- 0.2326 0.9930 0.4179 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.07 -0.06 0.02 0.00 0.00 0.09 0.05 0.02 2 1 -0.24 0.05 -0.13 0.01 0.00 0.01 0.11 0.05 -0.03 3 6 -0.07 0.08 -0.04 0.05 0.00 0.01 0.02 0.08 0.00 4 1 -0.15 0.07 -0.08 0.07 0.00 0.03 0.00 0.09 -0.02 5 6 0.07 0.08 0.04 0.05 0.00 0.01 -0.02 0.08 0.00 6 1 0.15 0.07 0.08 0.07 0.00 0.03 0.00 0.09 0.02 7 6 0.11 0.07 0.06 0.02 0.00 0.01 -0.09 0.05 -0.03 8 1 0.23 0.05 0.13 0.01 0.00 0.01 -0.11 0.05 0.03 9 6 -0.02 0.14 0.02 0.01 0.00 -0.02 0.13 -0.01 0.12 10 6 0.02 0.14 -0.02 0.01 0.00 -0.02 -0.13 -0.01 -0.12 11 1 -0.07 0.16 0.12 0.01 0.00 -0.04 0.11 -0.24 0.37 12 1 0.06 0.16 0.02 -0.01 0.00 -0.02 0.38 0.17 0.18 13 1 -0.06 0.16 -0.02 -0.01 0.00 -0.02 -0.38 0.17 -0.18 14 1 0.07 0.16 -0.11 0.01 0.00 -0.04 -0.11 -0.24 -0.37 15 8 0.32 -0.02 0.15 0.21 0.01 0.36 -0.01 -0.04 -0.01 16 6 0.11 -0.08 0.02 -0.07 0.00 -0.08 0.01 -0.03 0.00 17 8 0.00 -0.01 0.00 -0.44 0.00 -0.64 0.00 -0.03 0.00 18 6 0.02 -0.18 -0.05 0.00 0.00 0.02 0.01 -0.02 0.00 19 6 -0.11 -0.08 -0.02 -0.07 0.00 -0.08 -0.01 -0.03 0.00 20 6 -0.02 -0.18 0.05 0.00 0.00 0.02 -0.01 -0.02 0.00 21 1 0.02 -0.26 -0.12 0.04 0.00 0.04 0.06 -0.02 0.04 22 8 -0.32 -0.02 -0.15 0.21 -0.01 0.36 0.01 -0.04 0.01 23 1 -0.02 -0.26 0.12 0.04 0.00 0.04 -0.06 -0.02 -0.04 7 8 9 A A A Frequencies -- 221.7436 241.4238 340.3267 Red. masses -- 4.0730 3.2246 3.0420 Frc consts -- 0.1180 0.1107 0.2076 IR Inten -- 4.6958 0.6162 0.4202 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.09 0.16 0.08 0.15 -0.08 -0.03 -0.07 2 1 0.13 0.00 -0.12 0.16 0.08 0.20 -0.21 -0.06 -0.15 3 6 -0.09 0.00 -0.17 0.12 0.02 0.08 0.15 0.00 0.05 4 1 -0.25 0.00 -0.27 0.23 0.00 0.17 0.31 0.00 0.15 5 6 -0.09 0.00 -0.17 -0.12 0.02 -0.08 0.15 0.00 0.05 6 1 -0.24 0.00 -0.26 -0.24 0.00 -0.17 0.31 0.00 0.14 7 6 0.10 0.00 -0.09 -0.16 0.08 -0.15 -0.08 0.03 -0.07 8 1 0.14 -0.01 -0.11 -0.16 0.08 -0.20 -0.21 0.06 -0.15 9 6 0.22 0.00 0.07 -0.01 0.07 -0.06 0.07 0.00 0.11 10 6 0.22 0.00 0.07 0.02 0.07 0.06 0.07 0.00 0.11 11 1 0.15 0.01 0.22 0.09 0.13 -0.35 -0.03 0.00 0.33 12 1 0.36 0.00 0.06 -0.28 -0.01 -0.08 0.28 0.01 0.11 13 1 0.36 0.00 0.06 0.29 -0.01 0.08 0.28 -0.01 0.11 14 1 0.15 -0.01 0.21 -0.08 0.13 0.35 -0.03 0.00 0.34 15 8 -0.10 -0.02 0.05 0.05 -0.03 -0.04 -0.03 -0.02 0.04 16 6 -0.05 0.00 0.05 0.03 -0.05 -0.02 -0.04 0.00 -0.06 17 8 -0.07 0.00 0.02 0.00 -0.03 0.00 0.03 0.00 0.03 18 6 -0.02 0.00 0.07 0.00 -0.07 -0.01 -0.09 0.00 -0.14 19 6 -0.05 0.00 0.05 -0.03 -0.05 0.02 -0.04 0.00 -0.06 20 6 -0.02 0.00 0.07 0.00 -0.07 0.01 -0.09 0.00 -0.14 21 1 -0.04 -0.01 0.05 0.08 -0.06 0.05 -0.07 0.00 -0.13 22 8 -0.10 0.02 0.05 -0.05 -0.03 0.04 -0.03 0.02 0.04 23 1 -0.04 0.01 0.05 -0.08 -0.06 -0.05 -0.07 0.00 -0.13 10 11 12 A A A Frequencies -- 392.2985 447.5691 492.3684 Red. masses -- 10.8557 7.7062 2.1132 Frc consts -- 0.9843 0.9095 0.3018 IR Inten -- 18.5006 0.2203 0.3123 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.06 0.06 0.00 0.07 -0.09 -0.03 -0.06 2 1 -0.10 -0.02 -0.12 0.02 -0.02 0.02 -0.13 -0.03 -0.06 3 6 0.04 0.00 -0.03 -0.03 -0.02 0.00 0.17 0.01 0.08 4 1 0.07 0.00 -0.01 -0.11 -0.06 -0.02 0.53 0.06 0.26 5 6 0.04 0.00 -0.03 0.03 -0.02 0.00 -0.17 0.01 -0.08 6 1 0.07 0.00 -0.01 0.10 -0.06 0.02 -0.53 0.06 -0.26 7 6 -0.03 0.01 -0.06 -0.06 0.00 -0.07 0.09 -0.03 0.06 8 1 -0.10 0.02 -0.12 -0.02 -0.02 -0.02 0.13 -0.03 0.06 9 6 0.05 0.00 0.05 0.00 -0.04 0.03 -0.01 0.01 0.01 10 6 0.05 0.00 0.05 0.00 -0.04 -0.03 0.01 0.01 -0.01 11 1 -0.01 0.00 0.18 0.02 -0.08 0.01 -0.09 0.01 0.19 12 1 0.17 0.01 0.05 -0.03 -0.01 0.04 0.14 0.04 0.02 13 1 0.17 -0.01 0.05 0.03 -0.01 -0.04 -0.14 0.04 -0.02 14 1 -0.01 0.00 0.18 -0.02 -0.08 -0.01 0.09 0.01 -0.19 15 8 0.32 0.28 -0.22 -0.03 -0.01 0.16 -0.01 0.00 0.02 16 6 -0.14 -0.01 0.11 -0.13 0.08 -0.29 0.00 0.01 -0.02 17 8 -0.25 0.00 0.15 0.00 0.07 0.00 0.00 0.01 0.00 18 6 -0.17 -0.02 0.10 -0.20 -0.02 -0.32 0.00 -0.01 -0.02 19 6 -0.14 0.01 0.11 0.13 0.08 0.29 0.00 0.01 0.02 20 6 -0.17 0.02 0.10 0.20 -0.02 0.32 0.00 -0.01 0.02 21 1 -0.20 0.01 0.11 -0.09 -0.18 -0.37 -0.03 -0.05 -0.07 22 8 0.32 -0.28 -0.22 0.03 -0.01 -0.16 0.01 0.00 -0.02 23 1 -0.20 -0.01 0.11 0.08 -0.19 0.37 0.03 -0.05 0.07 13 14 15 A A A Frequencies -- 549.6706 583.1922 600.5832 Red. masses -- 6.4135 5.5387 5.4329 Frc consts -- 1.1417 1.1099 1.1546 IR Inten -- 11.8584 0.8272 0.7998 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.04 -0.09 0.06 0.12 -0.05 0.31 -0.02 2 1 0.03 0.02 -0.01 0.06 0.06 -0.06 -0.07 0.30 0.00 3 6 -0.01 0.06 0.06 -0.10 0.18 0.17 0.11 0.02 -0.19 4 1 0.05 0.02 0.12 -0.09 0.03 0.26 0.15 -0.19 -0.01 5 6 0.01 0.06 -0.06 0.10 0.18 -0.17 0.11 -0.02 -0.18 6 1 -0.05 0.02 -0.12 0.09 0.04 -0.26 0.15 0.19 0.00 7 6 0.04 0.02 -0.04 0.09 0.06 -0.12 -0.05 -0.31 -0.02 8 1 -0.03 0.02 0.02 -0.06 0.06 0.06 -0.07 -0.30 0.00 9 6 -0.06 -0.09 0.06 -0.18 -0.20 0.12 -0.15 0.03 0.11 10 6 0.06 -0.09 -0.06 0.18 -0.20 -0.12 -0.15 -0.03 0.11 11 1 -0.08 -0.10 0.12 -0.19 -0.14 0.09 -0.16 -0.13 0.28 12 1 -0.04 -0.05 0.07 -0.28 -0.17 0.12 0.11 -0.03 0.08 13 1 0.05 -0.05 -0.07 0.28 -0.17 -0.12 0.10 0.03 0.08 14 1 0.08 -0.10 -0.12 0.19 -0.14 -0.08 -0.16 0.13 0.28 15 8 0.19 0.09 -0.09 -0.05 -0.03 0.02 -0.02 -0.01 -0.02 16 6 -0.23 -0.13 0.04 0.09 0.04 0.00 0.07 0.00 0.08 17 8 0.00 -0.20 0.00 0.00 0.06 0.00 -0.01 0.00 -0.06 18 6 -0.19 0.13 0.01 0.06 -0.05 0.02 0.04 -0.01 0.05 19 6 0.23 -0.13 -0.04 -0.09 0.04 0.00 0.07 0.00 0.08 20 6 0.19 0.13 -0.01 -0.06 -0.05 -0.02 0.04 0.01 0.05 21 1 -0.32 0.33 0.11 0.12 -0.09 0.01 0.06 0.00 0.06 22 8 -0.19 0.09 0.09 0.05 -0.03 -0.02 -0.02 0.01 -0.02 23 1 0.32 0.33 -0.11 -0.12 -0.09 -0.01 0.06 0.00 0.06 16 17 18 A A A Frequencies -- 677.8637 698.3321 732.2961 Red. masses -- 7.2698 12.1325 5.9000 Frc consts -- 1.9682 3.4860 1.8641 IR Inten -- 6.6353 1.3889 5.9464 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.11 -0.02 0.00 -0.02 0.00 0.03 -0.01 0.02 2 1 -0.21 -0.15 -0.18 0.00 -0.02 -0.02 -0.15 -0.05 -0.12 3 6 -0.01 0.01 0.05 0.00 0.00 0.01 0.01 0.00 0.01 4 1 -0.02 0.06 0.00 -0.01 0.01 0.00 0.02 -0.01 0.01 5 6 -0.01 -0.01 0.05 0.00 0.00 0.01 -0.01 0.00 -0.01 6 1 -0.02 -0.06 0.00 -0.01 -0.01 0.00 -0.02 0.00 -0.01 7 6 -0.03 0.11 -0.02 0.00 0.02 0.00 -0.03 -0.01 -0.02 8 1 -0.21 0.15 -0.18 0.00 0.02 -0.02 0.15 -0.05 0.12 9 6 0.02 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.02 10 6 0.02 0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 -0.02 11 1 -0.02 0.01 0.04 0.00 0.00 0.00 0.02 -0.02 0.01 12 1 0.03 0.04 0.00 0.01 0.00 0.00 -0.02 0.03 0.03 13 1 0.03 -0.04 0.00 0.01 0.00 0.00 0.02 0.03 -0.03 14 1 -0.02 -0.01 0.04 0.00 0.00 0.00 -0.02 -0.02 -0.01 15 8 -0.05 -0.06 -0.09 -0.13 0.37 0.06 -0.09 0.10 -0.03 16 6 0.26 -0.04 0.36 0.06 0.39 0.06 0.09 0.05 0.31 17 8 -0.13 0.00 -0.18 0.33 0.00 -0.26 0.00 0.02 0.00 18 6 -0.05 -0.03 -0.11 -0.11 0.03 0.04 -0.22 -0.17 -0.11 19 6 0.26 0.04 0.36 0.06 -0.39 0.06 -0.09 0.05 -0.31 20 6 -0.05 0.03 -0.11 -0.11 -0.03 0.04 0.22 -0.17 0.11 21 1 -0.31 0.09 -0.15 0.01 -0.25 -0.13 -0.41 -0.19 -0.20 22 8 -0.05 0.06 -0.09 -0.13 -0.37 0.06 0.09 0.10 0.03 23 1 -0.31 -0.09 -0.14 0.01 0.25 -0.13 0.41 -0.19 0.20 19 20 21 A A A Frequencies -- 773.3540 800.2779 801.8188 Red. masses -- 6.3575 1.2580 1.1393 Frc consts -- 2.2402 0.4747 0.4315 IR Inten -- 2.2888 0.8847 62.5805 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 2 1 0.13 0.05 0.12 0.06 0.05 0.03 0.39 0.08 0.27 3 6 0.00 -0.03 -0.02 -0.01 -0.01 -0.02 -0.06 -0.01 -0.01 4 1 0.04 -0.03 0.01 0.12 -0.02 0.06 0.40 0.06 0.22 5 6 0.00 -0.03 0.02 -0.01 0.01 -0.02 -0.06 0.01 -0.01 6 1 -0.04 -0.03 -0.01 0.12 0.02 0.06 0.40 -0.06 0.22 7 6 0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 8 1 -0.13 0.05 -0.12 0.06 -0.05 0.03 0.39 -0.08 0.27 9 6 -0.02 -0.01 0.00 0.05 0.00 0.08 0.00 -0.01 -0.02 10 6 0.02 -0.01 0.00 0.05 0.00 0.08 0.00 0.01 -0.02 11 1 -0.04 -0.01 0.06 0.12 0.24 -0.34 -0.03 -0.07 0.12 12 1 0.03 0.00 0.01 -0.35 -0.26 -0.02 0.12 0.08 0.01 13 1 -0.03 0.00 -0.01 -0.35 0.26 -0.02 0.12 -0.08 0.01 14 1 0.04 -0.01 -0.06 0.11 -0.24 -0.34 -0.03 0.07 0.12 15 8 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.01 17 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 18 6 0.01 0.27 -0.24 -0.01 0.02 -0.02 -0.01 0.01 -0.03 19 6 -0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 20 6 -0.01 0.27 0.24 -0.01 -0.02 -0.02 -0.01 -0.01 -0.03 21 1 -0.19 0.26 -0.34 -0.23 -0.03 -0.19 -0.08 0.01 -0.06 22 8 -0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.19 0.26 0.34 -0.23 0.03 -0.19 -0.08 -0.01 -0.06 22 23 24 A A A Frequencies -- 879.6688 895.7751 973.9666 Red. masses -- 1.5251 1.1396 1.5928 Frc consts -- 0.6953 0.5388 0.8902 IR Inten -- 1.6612 15.7664 0.1843 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 -0.02 0.02 0.02 0.01 -0.01 -0.08 -0.01 2 1 0.45 0.18 0.37 0.20 0.06 0.18 0.32 -0.01 0.14 3 6 -0.01 -0.04 -0.08 0.05 -0.01 0.04 -0.10 0.04 0.03 4 1 0.17 -0.01 0.01 -0.35 -0.05 -0.18 0.21 0.05 0.21 5 6 0.01 -0.04 0.08 0.05 0.01 0.03 0.10 0.04 -0.03 6 1 -0.18 -0.01 -0.01 -0.35 0.05 -0.18 -0.21 0.05 -0.21 7 6 0.02 0.08 0.02 0.02 -0.02 0.01 0.01 -0.08 0.01 8 1 -0.45 0.18 -0.37 0.21 -0.06 0.19 -0.32 -0.01 -0.14 9 6 -0.07 -0.02 -0.01 -0.02 0.00 -0.01 0.07 0.03 0.01 10 6 0.07 -0.02 0.01 -0.02 0.00 -0.01 -0.07 0.03 -0.01 11 1 -0.15 -0.02 0.19 -0.01 -0.11 0.09 0.12 0.03 -0.14 12 1 0.12 -0.02 -0.01 0.06 0.09 0.03 -0.09 0.07 0.02 13 1 -0.12 -0.02 0.01 0.06 -0.09 0.03 0.09 0.07 -0.02 14 1 0.15 -0.02 -0.20 -0.01 0.11 0.09 -0.12 0.03 0.15 15 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 6 -0.01 0.00 0.01 -0.01 0.00 -0.01 -0.02 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 18 6 -0.01 -0.04 0.00 0.00 0.02 -0.02 0.05 0.00 0.01 19 6 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.02 0.00 0.00 20 6 0.01 -0.04 0.00 0.00 -0.02 -0.02 -0.05 0.00 -0.01 21 1 0.01 -0.06 0.00 -0.35 -0.09 -0.31 -0.30 -0.15 -0.31 22 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 1 -0.02 -0.05 -0.01 -0.35 0.09 -0.31 0.30 -0.15 0.31 25 26 27 A A A Frequencies -- 980.7236 982.8780 995.1161 Red. masses -- 1.3122 1.4269 1.9028 Frc consts -- 0.7436 0.8122 1.1102 IR Inten -- 1.7868 6.1786 0.0616 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 0.05 -0.02 -0.02 -0.01 0.00 0.12 0.00 2 1 -0.38 -0.05 -0.23 0.20 0.03 0.14 -0.26 0.06 -0.14 3 6 -0.05 0.00 0.00 0.11 0.02 0.06 0.04 -0.06 -0.08 4 1 0.18 0.00 0.14 -0.49 -0.03 -0.26 0.10 -0.08 -0.02 5 6 -0.05 0.00 0.00 -0.11 0.02 -0.06 -0.04 -0.06 0.08 6 1 0.19 -0.01 0.15 0.49 -0.03 0.26 -0.10 -0.08 0.02 7 6 0.06 -0.04 0.05 0.02 -0.02 0.01 0.00 0.12 0.00 8 1 -0.38 0.05 -0.23 -0.19 0.03 -0.14 0.27 0.06 0.14 9 6 0.01 0.03 -0.03 -0.02 0.00 -0.01 0.00 -0.04 0.08 10 6 0.01 -0.03 -0.03 0.02 0.01 0.01 0.00 -0.04 -0.08 11 1 0.07 -0.16 0.01 -0.04 0.02 0.06 0.11 -0.13 -0.14 12 1 0.05 0.18 0.03 0.02 0.03 0.00 -0.25 -0.06 0.08 13 1 0.05 -0.18 0.03 -0.02 0.03 0.00 0.24 -0.06 -0.08 14 1 0.07 0.16 0.01 0.04 0.01 -0.06 -0.11 -0.13 0.14 15 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 6 -0.01 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 -0.01 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 6 0.01 0.00 0.03 0.03 0.00 0.02 0.06 0.01 0.04 19 6 -0.01 0.00 -0.02 0.01 0.00 0.00 0.02 0.00 0.01 20 6 0.01 0.00 0.02 -0.03 0.00 -0.02 -0.06 0.01 -0.04 21 1 -0.25 -0.18 -0.27 -0.21 -0.11 -0.21 -0.33 -0.15 -0.31 22 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 1 -0.24 0.18 -0.26 0.22 -0.11 0.22 0.34 -0.15 0.31 28 29 30 A A A Frequencies -- 1058.7284 1060.3677 1071.3325 Red. masses -- 2.1777 1.6516 1.9841 Frc consts -- 1.4382 1.0941 1.3417 IR Inten -- 1.7642 2.3018 7.0869 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.07 0.02 -0.04 -0.04 -0.04 0.04 -0.01 0.02 2 1 -0.25 0.09 0.45 0.21 0.01 0.08 -0.04 -0.03 -0.05 3 6 -0.01 -0.02 0.02 0.05 0.00 -0.04 -0.02 0.00 0.00 4 1 -0.08 -0.16 0.08 0.03 0.20 -0.17 0.03 0.02 0.02 5 6 -0.01 0.02 0.02 -0.05 0.00 0.04 0.02 0.00 0.00 6 1 -0.09 0.16 0.08 -0.03 0.20 0.18 -0.03 0.02 -0.02 7 6 -0.07 -0.07 0.02 0.04 -0.04 0.04 -0.04 -0.01 -0.02 8 1 -0.25 -0.09 0.45 -0.22 0.01 -0.08 0.04 -0.03 0.04 9 6 0.10 0.14 -0.07 0.01 0.01 0.12 -0.03 0.00 -0.04 10 6 0.10 -0.14 -0.07 -0.01 0.01 -0.12 0.02 0.00 0.04 11 1 0.07 0.17 -0.08 0.11 0.08 -0.20 -0.09 0.00 0.15 12 1 0.08 0.18 -0.04 -0.40 0.13 0.16 0.11 0.04 -0.02 13 1 0.08 -0.18 -0.04 0.40 0.13 -0.16 -0.11 0.04 0.02 14 1 0.08 -0.17 -0.08 -0.11 0.07 0.20 0.09 0.01 -0.15 15 8 -0.01 0.03 0.01 0.00 -0.02 0.00 0.01 -0.06 0.00 16 6 -0.01 0.01 0.02 0.01 -0.01 -0.01 0.03 -0.03 -0.05 17 8 -0.03 0.00 0.01 0.00 0.06 0.00 0.00 0.16 0.00 18 6 0.03 0.01 -0.05 -0.04 -0.02 -0.01 -0.06 -0.03 0.09 19 6 -0.01 -0.01 0.02 -0.01 -0.01 0.01 -0.03 -0.03 0.05 20 6 0.03 -0.01 -0.05 0.04 -0.02 0.00 0.06 -0.03 -0.09 21 1 0.04 0.20 0.11 0.06 0.19 0.22 -0.56 0.30 0.08 22 8 -0.01 -0.03 0.01 0.00 -0.02 0.00 -0.01 -0.06 0.00 23 1 0.05 -0.20 0.11 -0.06 0.19 -0.22 0.56 0.30 -0.08 31 32 33 A A A Frequencies -- 1093.9796 1099.4791 1099.6990 Red. masses -- 1.6017 2.3248 1.7807 Frc consts -- 1.1294 1.6558 1.2688 IR Inten -- 5.1971 7.7827 13.9180 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 -0.01 0.00 0.00 0.10 -0.08 0.03 2 1 -0.03 -0.03 -0.16 -0.03 0.01 0.06 -0.05 -0.11 -0.16 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 4 1 0.02 0.03 -0.01 0.00 -0.03 0.02 0.14 0.34 -0.19 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.05 6 1 0.02 -0.03 -0.01 0.01 0.00 0.00 -0.14 0.34 0.19 7 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.10 -0.08 -0.03 8 1 -0.03 0.03 -0.16 -0.04 0.00 0.05 0.05 -0.11 0.16 9 6 -0.03 -0.03 0.02 0.02 0.02 -0.01 -0.10 0.01 0.02 10 6 -0.03 0.03 0.02 0.01 -0.02 0.00 0.10 0.01 -0.02 11 1 0.05 -0.19 -0.01 0.00 0.02 0.02 -0.23 0.18 0.23 12 1 -0.06 0.05 0.05 0.00 0.02 0.00 -0.08 0.25 0.10 13 1 -0.06 -0.05 0.05 -0.01 -0.05 0.01 0.08 0.25 -0.10 14 1 0.05 0.19 -0.01 -0.02 -0.04 0.04 0.23 0.18 -0.22 15 8 -0.02 0.06 0.02 0.04 -0.07 -0.02 0.00 0.01 0.00 16 6 -0.03 0.02 0.01 0.00 -0.04 -0.03 0.00 0.01 0.00 17 8 -0.03 0.00 0.02 0.16 0.00 -0.10 0.01 -0.06 0.00 18 6 0.11 0.03 -0.07 -0.13 0.01 0.10 0.03 0.02 0.01 19 6 -0.03 -0.02 0.01 0.00 0.04 -0.03 0.00 0.02 0.00 20 6 0.11 -0.03 -0.06 -0.12 -0.01 0.10 -0.04 0.02 0.00 21 1 -0.27 0.55 0.16 -0.42 0.43 0.29 -0.03 -0.11 -0.13 22 8 -0.02 -0.05 0.02 0.04 0.06 -0.02 0.00 0.02 0.00 23 1 -0.27 -0.55 0.16 -0.43 -0.42 0.28 0.00 -0.14 0.15 34 35 36 A A A Frequencies -- 1165.4461 1170.7291 1182.0057 Red. masses -- 1.2127 1.1503 1.2224 Frc consts -- 0.9705 0.9289 1.0063 IR Inten -- 1.6764 1.5628 0.7482 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.02 0.02 0.00 0.00 -0.05 0.04 -0.01 2 1 0.05 0.03 -0.19 0.09 0.00 -0.12 0.28 0.05 -0.34 3 6 -0.02 0.03 0.04 0.00 -0.01 0.00 -0.01 0.02 0.04 4 1 -0.03 0.01 0.05 -0.01 -0.05 0.02 -0.13 -0.38 0.25 5 6 -0.02 -0.03 0.04 0.00 -0.01 0.00 -0.01 -0.02 0.04 6 1 -0.03 -0.01 0.05 0.01 -0.06 -0.02 -0.13 0.38 0.25 7 6 0.01 -0.04 0.02 -0.02 0.00 0.00 -0.05 -0.04 -0.01 8 1 0.05 -0.03 -0.19 -0.09 0.00 0.12 0.28 -0.05 -0.34 9 6 0.00 0.00 -0.05 0.04 0.00 0.07 0.04 -0.02 -0.02 10 6 0.00 0.00 -0.05 -0.04 0.00 -0.07 0.04 0.02 -0.02 11 1 -0.22 0.36 0.16 -0.16 0.50 0.07 0.12 -0.14 -0.11 12 1 0.26 -0.35 -0.19 0.05 -0.41 -0.09 0.00 0.11 0.03 13 1 0.26 0.35 -0.18 -0.05 -0.41 0.09 0.00 -0.11 0.03 14 1 -0.22 -0.36 0.16 0.16 0.51 -0.07 0.12 0.14 -0.11 15 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 19 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 21 1 -0.12 0.06 -0.03 -0.03 0.00 -0.01 0.06 0.00 0.04 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.12 -0.06 -0.03 0.03 0.00 0.01 0.06 0.00 0.04 37 38 39 A A A Frequencies -- 1201.5362 1204.1032 1209.0327 Red. masses -- 1.4136 1.1434 3.1140 Frc consts -- 1.2024 0.9768 2.6819 IR Inten -- 1.1227 31.4049 235.7701 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.08 -0.02 -0.01 -0.01 0.02 0.02 0.00 0.00 2 1 0.14 0.09 -0.15 -0.33 -0.01 0.46 0.18 0.00 -0.30 3 6 -0.02 0.05 0.07 -0.01 0.02 0.00 0.00 -0.01 0.00 4 1 0.04 0.56 -0.24 0.06 0.30 -0.15 -0.02 -0.14 0.07 5 6 -0.02 -0.05 0.07 0.01 0.02 0.00 0.00 -0.01 0.00 6 1 0.04 -0.56 -0.24 -0.06 0.30 0.15 0.02 -0.14 -0.07 7 6 -0.03 -0.08 -0.02 0.01 -0.01 -0.02 -0.02 0.00 0.00 8 1 0.14 -0.09 -0.15 0.33 -0.01 -0.46 -0.18 0.00 0.31 9 6 0.02 0.04 0.00 0.02 -0.01 0.01 -0.02 0.01 0.00 10 6 0.02 -0.04 0.00 -0.02 -0.01 -0.01 0.02 0.01 0.00 11 1 0.13 -0.12 -0.13 0.01 0.01 0.00 -0.03 0.04 0.01 12 1 0.02 0.08 0.01 0.06 -0.21 -0.06 -0.02 0.13 0.04 13 1 0.02 -0.08 0.01 -0.06 -0.21 0.06 0.02 0.13 -0.04 14 1 0.13 0.11 -0.13 -0.01 0.01 0.00 0.03 0.04 0.00 15 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 -0.01 16 6 0.00 0.00 0.00 -0.03 -0.03 0.02 -0.12 -0.14 0.10 17 8 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.26 0.00 18 6 -0.02 0.01 0.00 0.01 0.01 0.00 0.01 0.05 -0.02 19 6 0.00 0.00 0.00 0.03 -0.03 -0.02 0.12 -0.14 -0.10 20 6 -0.02 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.05 0.02 21 1 0.07 0.00 0.04 0.04 -0.08 -0.06 0.33 -0.33 -0.16 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.01 23 1 0.07 -0.01 0.04 -0.04 -0.08 0.06 -0.33 -0.33 0.16 40 41 42 A A A Frequencies -- 1240.4155 1306.4440 1335.6658 Red. masses -- 1.1164 2.8477 1.3215 Frc consts -- 1.0121 2.8637 1.3890 IR Inten -- 2.6955 11.0065 0.0578 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.02 0.00 0.00 -0.05 0.02 0.06 2 1 0.17 -0.01 -0.20 0.05 0.01 -0.02 0.21 0.02 -0.30 3 6 0.01 0.01 -0.02 0.00 -0.01 0.01 -0.01 -0.06 0.04 4 1 0.02 0.04 -0.04 0.01 0.08 -0.04 0.07 0.39 -0.22 5 6 0.01 -0.01 -0.02 0.00 -0.01 -0.01 0.01 -0.06 -0.04 6 1 0.02 -0.04 -0.03 -0.01 0.08 0.05 -0.07 0.39 0.22 7 6 0.00 0.02 0.01 0.02 0.00 0.00 0.05 0.02 -0.06 8 1 0.17 0.01 -0.20 -0.05 0.01 0.02 -0.21 0.02 0.30 9 6 0.00 0.05 0.00 0.01 0.00 0.00 -0.01 0.04 0.00 10 6 0.00 -0.05 0.00 -0.01 0.00 0.00 0.01 0.04 0.00 11 1 -0.19 0.35 0.16 0.04 -0.03 -0.05 0.11 -0.21 -0.07 12 1 -0.25 0.39 0.14 0.02 -0.01 -0.01 0.15 -0.22 -0.10 13 1 -0.25 -0.39 0.14 -0.02 -0.01 0.01 -0.15 -0.22 0.10 14 1 -0.19 -0.35 0.16 -0.04 -0.03 0.05 -0.11 -0.21 0.07 15 8 0.00 0.00 0.00 0.02 -0.05 -0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.08 0.04 -0.05 -0.01 0.00 0.00 17 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 18 6 0.02 -0.01 0.00 -0.19 0.08 0.16 0.01 -0.01 -0.01 19 6 0.00 0.00 0.00 -0.08 0.04 0.05 0.01 0.00 0.00 20 6 0.02 0.01 0.00 0.19 0.08 -0.16 -0.01 -0.01 0.01 21 1 -0.03 0.00 -0.02 0.23 -0.56 -0.17 -0.03 0.04 0.01 22 8 0.00 0.00 0.00 -0.02 -0.05 0.01 0.00 0.00 0.00 23 1 -0.03 0.00 -0.02 -0.23 -0.56 0.17 0.03 0.04 -0.01 43 44 45 A A A Frequencies -- 1391.4075 1391.5253 1403.8354 Red. masses -- 1.1193 7.7392 1.4306 Frc consts -- 1.2767 8.8294 1.6611 IR Inten -- 3.9451 206.3891 10.6112 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 0.01 0.01 -0.01 0.02 -0.04 0.00 2 1 0.02 -0.01 -0.01 -0.02 0.01 0.02 0.10 -0.04 -0.10 3 6 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 -0.02 -0.02 4 1 -0.01 -0.04 0.02 0.00 0.00 0.02 0.01 -0.04 0.00 5 6 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 0.02 -0.02 6 1 0.01 -0.04 -0.03 0.00 -0.02 0.01 0.01 0.04 0.00 7 6 -0.01 -0.02 0.01 0.00 -0.01 -0.01 0.02 0.04 0.00 8 1 -0.02 -0.01 0.01 -0.03 -0.01 0.02 0.10 0.04 -0.10 9 6 0.03 0.05 -0.02 0.03 0.01 -0.02 -0.08 0.08 0.05 10 6 -0.03 0.05 0.02 0.01 0.02 -0.01 -0.08 -0.08 0.05 11 1 -0.07 -0.25 0.41 -0.04 -0.13 0.22 0.11 0.17 -0.41 12 1 -0.43 -0.24 -0.09 -0.24 -0.11 -0.03 0.48 0.12 0.03 13 1 0.44 -0.24 0.08 -0.06 0.01 0.00 0.48 -0.12 0.03 14 1 0.07 -0.25 -0.41 -0.01 0.03 0.05 0.11 -0.17 -0.42 15 8 0.00 0.00 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 16 6 -0.01 -0.01 0.01 0.33 0.21 -0.23 0.02 0.01 -0.01 17 8 0.01 0.00 -0.01 -0.27 0.00 0.18 -0.01 0.00 0.01 18 6 0.00 0.00 0.00 -0.12 0.02 0.08 0.00 0.00 0.01 19 6 -0.01 0.01 0.01 0.33 -0.21 -0.23 0.02 -0.01 -0.01 20 6 0.01 0.00 0.00 -0.11 -0.02 0.08 0.00 0.00 0.01 21 1 0.04 -0.02 0.00 -0.22 0.23 0.18 -0.04 0.02 0.00 22 8 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 23 1 -0.02 -0.01 -0.01 -0.23 -0.24 0.18 -0.04 -0.02 0.00 46 47 48 A A A Frequencies -- 1408.2401 1441.3930 1479.9356 Red. masses -- 2.1084 2.3168 5.6587 Frc consts -- 2.4635 2.8360 7.3022 IR Inten -- 1.5037 3.1206 98.0663 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.01 0.07 -0.08 -0.04 0.15 0.06 -0.07 2 1 0.18 -0.04 -0.16 -0.01 -0.07 0.06 -0.12 0.01 -0.11 3 6 0.00 -0.01 0.00 0.01 0.05 -0.04 -0.04 -0.14 0.07 4 1 0.00 -0.07 0.03 -0.03 -0.24 0.13 -0.05 -0.06 0.01 5 6 0.00 0.01 0.00 -0.01 0.05 0.04 -0.04 0.14 0.08 6 1 0.00 0.07 0.03 0.03 -0.24 -0.13 -0.05 0.06 0.01 7 6 0.03 0.05 -0.01 -0.07 -0.08 0.04 0.15 -0.06 -0.07 8 1 0.18 0.04 -0.16 0.01 -0.07 -0.06 -0.12 -0.01 -0.11 9 6 -0.03 0.21 0.02 -0.14 0.11 0.11 -0.05 0.00 0.02 10 6 -0.03 -0.21 0.02 0.14 0.11 -0.11 -0.05 0.00 0.02 11 1 0.05 -0.34 0.24 0.17 -0.30 -0.19 -0.13 0.16 0.09 12 1 -0.21 -0.37 -0.16 0.26 -0.35 -0.10 -0.08 0.10 0.05 13 1 -0.21 0.38 -0.16 -0.26 -0.35 0.10 -0.08 -0.10 0.04 14 1 0.05 0.34 0.25 -0.17 -0.30 0.19 -0.13 -0.16 0.09 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 16 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.03 17 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 0.37 -0.04 19 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.03 20 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.09 -0.37 -0.04 21 1 0.02 -0.01 0.00 0.00 -0.01 -0.01 0.43 0.07 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 23 1 0.02 0.01 0.00 0.00 -0.01 0.01 0.43 -0.07 -0.01 49 50 51 A A A Frequencies -- 1544.9387 1672.4468 1695.3519 Red. masses -- 4.5388 9.5406 8.4343 Frc consts -- 6.3829 15.7229 14.2829 IR Inten -- 2.8080 13.5784 18.2357 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.01 -0.23 -0.12 -0.13 0.17 -0.21 -0.14 0.34 2 1 -0.19 0.05 0.34 -0.04 -0.10 0.12 0.11 -0.14 -0.08 3 6 -0.05 0.24 0.11 0.07 0.43 -0.17 0.14 0.19 -0.31 4 1 -0.13 -0.15 0.32 0.02 0.02 0.06 0.04 -0.30 0.00 5 6 -0.05 -0.24 0.11 0.07 -0.43 -0.17 -0.14 0.19 0.31 6 1 -0.13 0.15 0.32 0.02 -0.02 0.06 -0.04 -0.30 0.00 7 6 0.15 -0.01 -0.23 -0.12 0.13 0.17 0.21 -0.13 -0.34 8 1 -0.19 -0.05 0.34 -0.04 0.10 0.12 -0.11 -0.15 0.08 9 6 -0.06 0.03 0.06 0.03 0.01 -0.01 0.07 -0.01 -0.06 10 6 -0.06 -0.03 0.06 0.03 -0.01 -0.01 -0.07 -0.01 0.06 11 1 -0.05 0.09 0.01 0.07 -0.09 -0.06 0.03 -0.01 -0.04 12 1 -0.10 0.13 0.07 0.10 -0.09 -0.03 0.14 -0.05 -0.04 13 1 -0.10 -0.13 0.07 0.10 0.08 -0.03 -0.14 -0.05 0.04 14 1 -0.05 -0.09 0.01 0.07 0.09 -0.06 -0.03 -0.01 0.04 15 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 18 6 0.01 -0.06 0.00 0.01 0.33 0.03 0.02 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 6 0.01 0.06 0.00 0.01 -0.33 0.03 -0.02 0.01 0.00 21 1 -0.01 -0.01 0.04 0.04 0.05 -0.21 -0.05 -0.01 -0.04 22 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 23 1 -0.01 0.01 0.04 0.04 -0.05 -0.21 0.05 -0.01 0.04 52 53 54 A A A Frequencies -- 2099.3262 2175.7640 2985.5799 Red. masses -- 13.1579 12.8777 1.0862 Frc consts -- 34.1662 35.9180 5.7043 IR Inten -- 616.7478 199.7022 0.5088 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 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.05 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 11 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 0.19 0.20 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 14 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 0.19 -0.20 15 8 0.15 -0.34 -0.10 -0.14 0.31 0.09 0.00 0.00 0.00 16 6 -0.27 0.49 0.17 0.24 -0.53 -0.15 0.00 0.00 0.00 17 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 18 6 0.03 -0.04 -0.03 -0.06 -0.01 0.04 0.00 0.00 0.00 19 6 0.27 0.49 -0.17 0.24 0.53 -0.15 0.00 0.00 0.00 20 6 -0.03 -0.04 0.03 -0.06 0.01 0.04 0.00 0.00 0.00 21 1 0.00 0.02 0.03 -0.02 -0.07 0.03 0.00 0.00 0.00 22 8 -0.15 -0.34 0.10 -0.14 -0.31 0.09 0.00 0.00 0.00 23 1 0.00 0.02 -0.03 -0.02 0.07 0.03 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0958 3078.4342 3079.3215 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8249 5.8571 5.8772 IR Inten -- 11.2973 6.3352 2.0315 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 1 0.00 0.01 0.00 0.00 0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 6 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 0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 -0.04 0.00 -0.05 0.02 0.02 -0.03 -0.02 -0.03 0.03 10 6 -0.04 0.00 -0.05 0.02 -0.02 -0.03 0.02 -0.03 -0.03 11 1 0.51 0.20 0.21 -0.35 -0.12 -0.17 0.35 0.12 0.17 12 1 0.00 -0.14 0.36 0.04 -0.20 0.56 -0.04 0.18 -0.52 13 1 0.00 0.14 0.36 0.04 0.19 0.54 0.04 0.19 0.55 14 1 0.51 -0.20 0.21 -0.33 0.11 -0.16 -0.37 0.13 -0.18 15 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 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 1 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 1 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 -- 3164.4966 3165.4666 3179.5093 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3637 6.3610 6.4201 IR Inten -- 49.5574 10.5991 46.0904 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.01 0.01 -0.06 0.01 0.00 0.01 0.00 2 1 -0.09 0.65 -0.07 -0.10 0.70 -0.07 0.02 -0.16 0.02 3 6 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.02 0.03 0.04 4 1 0.07 -0.08 -0.11 0.09 -0.10 -0.14 0.31 -0.34 -0.51 5 6 0.01 0.01 -0.01 -0.01 0.00 0.01 0.02 0.03 -0.04 6 1 -0.07 -0.09 0.12 0.08 0.09 -0.13 -0.31 -0.35 0.51 7 6 -0.01 -0.06 -0.01 0.01 0.05 0.01 0.00 0.01 0.00 8 1 0.10 0.70 0.07 -0.09 -0.64 -0.07 -0.02 -0.16 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 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 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 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 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.8806 3220.3224 3227.1381 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6024 6.6725 IR Inten -- 73.8210 52.8473 86.2455 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.03 0.18 -0.02 0.00 0.02 0.00 0.00 0.03 0.00 3 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.30 0.34 0.50 0.00 0.00 -0.01 -0.01 0.01 0.02 5 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.30 -0.34 0.50 0.00 0.00 0.00 -0.01 -0.01 0.02 7 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.03 -0.18 -0.02 0.00 0.02 0.00 0.00 -0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.02 -0.03 0.04 -0.02 -0.04 0.04 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 0.02 -0.04 -0.04 -0.02 0.04 0.04 21 1 -0.01 -0.02 0.02 0.27 0.40 -0.48 0.28 0.43 -0.51 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 0.02 0.02 -0.28 0.43 0.51 0.26 -0.40 -0.48 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.773782103.270292772.56196 X 0.99984 0.00006 -0.01763 Y -0.00006 1.00000 0.00004 Z 0.01763 -0.00004 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06037 0.04118 0.03124 Rotational constants (GHZ): 1.25786 0.85806 0.65093 1 imaginary frequencies ignored. Zero-point vibrational energy 485712.0 (Joules/Mol) 116.08795 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.81 160.80 163.46 239.32 270.41 (Kelvin) 319.04 347.35 489.65 564.43 643.95 708.41 790.85 839.08 864.10 975.29 1004.74 1053.61 1112.68 1151.42 1153.64 1265.65 1288.82 1401.32 1411.04 1414.14 1431.75 1523.27 1525.63 1541.41 1573.99 1581.90 1582.22 1676.81 1684.42 1700.64 1728.74 1732.43 1739.53 1784.68 1879.68 1921.72 2001.92 2002.09 2019.80 2026.14 2073.84 2129.29 2222.82 2406.27 2439.23 3020.46 3130.44 4295.58 4327.97 4429.17 4430.45 4553.00 4554.39 4574.60 4589.52 4633.32 4643.13 Zero-point correction= 0.184998 (Hartree/Particle) Thermal correction to Energy= 0.195187 Thermal correction to Enthalpy= 0.196132 Thermal correction to Gibbs Free Energy= 0.148854 Sum of electronic and zero-point Energies= 0.133493 Sum of electronic and thermal Energies= 0.143683 Sum of electronic and thermal Enthalpies= 0.144627 Sum of electronic and thermal Free Energies= 0.097349 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.482 39.446 99.505 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.485 27.563 Vibration 1 0.597 1.972 4.379 Vibration 2 0.607 1.940 3.238 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.248 Vibration 6 0.648 1.808 1.945 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.340623D-68 -68.467726 -157.652765 Total V=0 0.421918D+17 16.625228 38.281003 Vib (Bot) 0.352235D-82 -82.453168 -189.855435 Vib (Bot) 1 0.330712D+01 0.519450 1.196077 Vib (Bot) 2 0.183187D+01 0.262895 0.605338 Vib (Bot) 3 0.180132D+01 0.255591 0.588521 Vib (Bot) 4 0.121299D+01 0.083857 0.193088 Vib (Bot) 5 0.106568D+01 0.027629 0.063617 Vib (Bot) 6 0.891384D+00 -0.049935 -0.114980 Vib (Bot) 7 0.811657D+00 -0.090627 -0.208678 Vib (Bot) 8 0.545496D+00 -0.263209 -0.606060 Vib (Bot) 9 0.456885D+00 -0.340193 -0.783323 Vib (Bot) 10 0.383908D+00 -0.415773 -0.957354 Vib (Bot) 11 0.336055D+00 -0.473589 -1.090480 Vib (Bot) 12 0.285593D+00 -0.544252 -1.253187 Vib (Bot) 13 0.260454D+00 -0.584269 -1.345329 Vib (Bot) 14 0.248475D+00 -0.604716 -1.392411 Vib (V=0) 0.436301D+03 2.639786 6.078333 Vib (V=0) 1 0.384470D+01 0.584863 1.346696 Vib (V=0) 2 0.239888D+01 0.380009 0.875003 Vib (V=0) 3 0.236943D+01 0.374644 0.862649 Vib (V=0) 4 0.181200D+01 0.258158 0.594431 Vib (V=0) 5 0.167715D+01 0.224572 0.517096 Vib (V=0) 6 0.152204D+01 0.182426 0.420051 Vib (V=0) 7 0.145330D+01 0.162356 0.373839 Vib (V=0) 8 0.123998D+01 0.093414 0.215093 Vib (V=0) 9 0.117731D+01 0.070890 0.163229 Vib (V=0) 10 0.113038D+01 0.053226 0.122558 Vib (V=0) 11 0.110244D+01 0.042355 0.097525 Vib (V=0) 12 0.107582D+01 0.031738 0.073079 Vib (V=0) 13 0.106377D+01 0.026848 0.061819 Vib (V=0) 14 0.105834D+01 0.024624 0.056699 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103544D+07 6.015126 13.850340 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033647 0.000007017 0.000020741 2 1 0.000001604 -0.000004831 -0.000001496 3 6 0.000018717 -0.000007643 -0.000012218 4 1 0.000001360 -0.000001828 0.000000987 5 6 -0.000019147 0.000008380 -0.000019512 6 1 -0.000000492 -0.000000885 -0.000000367 7 6 0.000014314 0.000003922 0.000002023 8 1 0.000004821 0.000005435 0.000002659 9 6 -0.000001503 -0.000005934 0.000005471 10 6 -0.000006818 -0.000005609 0.000016426 11 1 0.000007595 -0.000006650 -0.000007664 12 1 -0.000003334 -0.000002177 0.000006133 13 1 0.000011008 -0.000005440 0.000011429 14 1 -0.000011927 0.000003630 -0.000005206 15 8 0.000004709 -0.000003535 -0.000004450 16 6 0.000023470 0.000010798 -0.000011098 17 8 -0.000005789 0.000011492 0.000006204 18 6 -0.000026746 0.000021620 0.000016572 19 6 0.000043664 0.000010962 0.000027046 20 6 -0.000055868 -0.000025633 -0.000055966 21 1 0.000022113 0.000000013 -0.000004782 22 8 0.000008073 -0.000003771 0.000007392 23 1 0.000003821 -0.000009334 -0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055966 RMS 0.000015845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020933 RMS 0.000003649 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02720 0.00032 0.00120 0.00243 0.00264 Eigenvalues --- 0.00334 0.00470 0.00529 0.00668 0.00680 Eigenvalues --- 0.00810 0.00936 0.01000 0.01048 0.01082 Eigenvalues --- 0.01158 0.01327 0.01379 0.01476 0.01542 Eigenvalues --- 0.01665 0.01972 0.02225 0.02256 0.02464 Eigenvalues --- 0.03000 0.03323 0.03476 0.03827 0.04348 Eigenvalues --- 0.04851 0.04991 0.05140 0.05378 0.05553 Eigenvalues --- 0.06168 0.06414 0.07546 0.08493 0.10892 Eigenvalues --- 0.13479 0.15610 0.18133 0.22095 0.22966 Eigenvalues --- 0.24406 0.25479 0.26044 0.27373 0.27463 Eigenvalues --- 0.28651 0.31892 0.32214 0.33035 0.33657 Eigenvalues --- 0.35377 0.36081 0.38145 0.40745 0.46259 Eigenvalues --- 0.62630 1.16340 1.17495 Eigenvectors required to have negative eigenvalues: R19 R5 R21 R8 R18 1 0.32037 0.31154 0.21253 0.18756 0.17660 R20 R4 R6 D183 D4 1 0.16178 0.15325 0.14465 -0.12826 0.12469 Angle between quadratic step and forces= 79.29 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00107018 RMS(Int)= 0.00000192 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08314 0.00000 0.00000 0.00003 0.00003 2.08317 R2 2.63253 -0.00001 0.00000 -0.00005 -0.00005 2.63249 R3 2.81664 0.00000 0.00000 0.00005 0.00005 2.81670 R4 5.34861 -0.00001 0.00000 0.00121 0.00121 5.34982 R5 4.08697 0.00000 0.00000 -0.00065 -0.00065 4.08632 R6 4.53477 0.00001 0.00000 -0.00077 -0.00077 4.53400 R7 5.58942 -0.00001 0.00000 0.00291 0.00291 5.59233 R8 4.83974 0.00000 0.00000 -0.00048 -0.00048 4.83925 R9 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R10 2.64040 0.00000 0.00000 0.00000 0.00000 2.64040 R11 5.46603 -0.00001 0.00000 -0.00054 -0.00053 5.46550 R12 5.11508 0.00000 0.00000 -0.00070 -0.00070 5.11437 R13 2.07990 0.00000 0.00000 -0.00001 -0.00001 2.07989 R14 2.63247 0.00001 0.00000 0.00001 0.00001 2.63249 R15 5.46469 0.00000 0.00000 0.00081 0.00081 5.46550 R16 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R17 2.81675 -0.00001 0.00000 -0.00006 -0.00006 2.81670 R18 5.35135 -0.00001 0.00000 -0.00153 -0.00153 5.34982 R19 4.08568 0.00001 0.00000 0.00064 0.00064 4.08632 R20 4.53296 0.00001 0.00000 0.00104 0.00104 4.53400 R21 4.83868 0.00001 0.00000 0.00057 0.00057 4.83925 R22 2.87797 -0.00001 0.00000 0.00001 0.00002 2.87799 R23 2.12807 0.00000 0.00000 -0.00002 -0.00002 2.12805 R24 2.12107 0.00000 0.00000 0.00002 0.00002 2.12109 R25 5.15580 0.00000 0.00000 -0.00095 -0.00095 5.15485 R26 2.12107 0.00001 0.00000 0.00002 0.00002 2.12109 R27 2.12803 0.00000 0.00000 0.00002 0.00002 2.12805 R28 5.15463 0.00000 0.00000 0.00022 0.00022 5.15485 R29 5.14620 0.00000 0.00000 -0.00374 -0.00374 5.14246 R30 5.13982 0.00000 0.00000 0.00267 0.00267 5.14248 R31 2.30655 0.00000 0.00000 -0.00001 -0.00001 2.30654 R32 2.66251 0.00001 0.00000 0.00004 0.00004 2.66255 R33 2.81421 -0.00001 0.00000 0.00003 0.00003 2.81424 R34 2.66247 0.00000 0.00000 0.00008 0.00008 2.66255 R35 2.66173 -0.00001 0.00000 -0.00007 -0.00007 2.66166 R36 2.06525 0.00001 0.00000 0.00009 0.00009 2.06534 R37 2.81444 -0.00002 0.00000 -0.00021 -0.00021 2.81424 R38 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R39 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 A1 2.09397 0.00000 0.00000 -0.00005 -0.00005 2.09392 A2 2.02922 0.00000 0.00000 -0.00015 -0.00015 2.02907 A3 1.42485 0.00000 0.00000 -0.00059 -0.00059 1.42425 A4 2.09275 0.00000 0.00000 0.00028 0.00028 2.09303 A5 2.15920 0.00001 0.00000 -0.00003 -0.00003 2.15917 A6 2.19776 0.00000 0.00000 -0.00049 -0.00049 2.19727 A7 1.44823 0.00000 0.00000 0.00035 0.00035 1.44858 A8 0.87525 0.00000 0.00000 -0.00010 -0.00010 0.87515 A9 2.10720 0.00000 0.00000 -0.00004 -0.00004 2.10716 A10 2.06323 0.00000 0.00000 0.00004 0.00004 2.06326 A11 2.10014 0.00000 0.00000 -0.00001 -0.00001 2.10013 A12 1.55967 0.00000 0.00000 0.00001 0.00001 1.55968 A13 2.07238 0.00000 0.00000 -0.00018 -0.00018 2.07220 A14 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File lengths (MBytes): RWF= 41 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 18 00:10:40 2011.