Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8224. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-Dec-2015 ****************************************** %chk=H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_opt+fr q_AM1.chk Default route: MaxDisk=10GB ---------------------------------------------------- # 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=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ EXO_TS_opt+frq_AM1 ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.38122 -1.35307 -0.13331 C -2.30807 -0.68915 0.66764 C -2.3005 0.70622 0.66563 C -1.36337 1.35674 -0.13513 H -1.22311 -2.43799 -0.02392 H -2.91617 -1.24241 1.39742 H -2.90277 1.26857 1.39325 H -1.19907 2.44162 -0.03339 C -0.96908 0.75857 -1.43931 H -1.70051 1.12864 -2.21094 H 0.04004 1.13955 -1.75448 C -0.97411 -0.76265 -1.43657 H 0.03502 -1.15181 -1.74189 H -1.7016 -1.1306 -2.21295 C 1.42123 -1.14236 0.23624 C 0.29286 -0.70342 1.10032 C 0.29474 0.70667 1.09665 C 1.4273 1.13706 0.23243 O 2.07196 -0.00505 -0.28412 H -0.06778 -1.34118 1.91051 H -0.05827 1.34751 1.90821 O 1.88599 -2.22257 -0.09049 O 1.89898 2.21392 -0.09532 Add virtual bond connecting atoms C16 and C1 Dist= 4.12D+00. Add virtual bond connecting atoms C17 and C4 Dist= 4.09D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.1018 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.4876 calculate D2E/DX2 analytically ! ! R4 R(1,16) 2.1786 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3954 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0993 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3938 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0993 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.102 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.488 calculate D2E/DX2 analytically ! ! R11 R(4,17) 2.1655 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1258 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1237 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5212 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1238 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1258 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4874 calculate D2E/DX2 analytically ! ! R18 R(15,19) 1.4099 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.2205 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4101 calculate D2E/DX2 analytically ! ! R21 R(16,20) 1.0923 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.4882 calculate D2E/DX2 analytically ! ! R23 R(17,21) 1.0927 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.4095 calculate D2E/DX2 analytically ! ! R25 R(18,23) 1.2205 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 120.5026 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 119.7722 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 92.4965 calculate D2E/DX2 analytically ! ! A4 A(5,1,12) 116.0099 calculate D2E/DX2 analytically ! ! A5 A(5,1,16) 97.304 calculate D2E/DX2 analytically ! ! A6 A(12,1,16) 99.6388 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.1682 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 120.6484 calculate D2E/DX2 analytically ! ! A9 A(3,2,6) 120.4798 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.112 calculate D2E/DX2 analytically ! ! A11 A(2,3,7) 120.5061 calculate D2E/DX2 analytically ! ! A12 A(4,3,7) 120.6574 calculate D2E/DX2 analytically ! ! A13 A(3,4,8) 120.4446 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 119.61 calculate D2E/DX2 analytically ! ! A15 A(3,4,17) 92.7469 calculate D2E/DX2 analytically ! ! A16 A(8,4,9) 115.9236 calculate D2E/DX2 analytically ! ! A17 A(8,4,17) 97.404 calculate D2E/DX2 analytically ! ! A18 A(9,4,17) 100.0776 calculate D2E/DX2 analytically ! ! A19 A(4,9,10) 107.2444 calculate D2E/DX2 analytically ! ! A20 A(4,9,11) 110.3339 calculate D2E/DX2 analytically ! ! A21 A(4,9,12) 113.5492 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.2457 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.1357 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.0285 calculate D2E/DX2 analytically ! ! A25 A(1,12,9) 113.5397 calculate D2E/DX2 analytically ! ! A26 A(1,12,13) 110.2627 calculate D2E/DX2 analytically ! ! A27 A(1,12,14) 107.3147 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.0484 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 109.1308 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.2435 calculate D2E/DX2 analytically ! ! A31 A(16,15,19) 109.0558 calculate D2E/DX2 analytically ! ! A32 A(16,15,22) 134.8747 calculate D2E/DX2 analytically ! ! A33 A(19,15,22) 116.0656 calculate D2E/DX2 analytically ! ! A34 A(1,16,15) 99.5543 calculate D2E/DX2 analytically ! ! A35 A(1,16,17) 107.3218 calculate D2E/DX2 analytically ! ! A36 A(1,16,20) 89.5524 calculate D2E/DX2 analytically ! ! A37 A(15,16,17) 107.0122 calculate D2E/DX2 analytically ! ! A38 A(15,16,20) 120.5989 calculate D2E/DX2 analytically ! ! A39 A(17,16,20) 125.8885 calculate D2E/DX2 analytically ! ! A40 A(4,17,16) 107.4973 calculate D2E/DX2 analytically ! ! A41 A(4,17,18) 99.5308 calculate D2E/DX2 analytically ! ! A42 A(4,17,21) 89.9456 calculate D2E/DX2 analytically ! ! A43 A(16,17,18) 106.9609 calculate D2E/DX2 analytically ! ! A44 A(16,17,21) 125.7414 calculate D2E/DX2 analytically ! ! A45 A(18,17,21) 120.5012 calculate D2E/DX2 analytically ! ! A46 A(17,18,19) 109.0585 calculate D2E/DX2 analytically ! ! A47 A(17,18,23) 134.8482 calculate D2E/DX2 analytically ! ! A48 A(19,18,23) 116.0886 calculate D2E/DX2 analytically ! ! A49 A(15,19,18) 107.8954 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 168.5327 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,6) -1.9022 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -34.0444 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,6) 155.5206 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,3) 68.5484 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,6) -101.8866 calculate D2E/DX2 analytically ! ! D7 D(2,1,12,9) 32.4417 calculate D2E/DX2 analytically ! ! D8 D(2,1,12,13) 156.4576 calculate D2E/DX2 analytically ! ! D9 D(2,1,12,14) -88.2388 calculate D2E/DX2 analytically ! ! D10 D(5,1,12,9) -169.1551 calculate D2E/DX2 analytically ! ! D11 D(5,1,12,13) -45.1392 calculate D2E/DX2 analytically ! ! D12 D(5,1,12,14) 70.1644 calculate D2E/DX2 analytically ! ! D13 D(16,1,12,9) -66.0725 calculate D2E/DX2 analytically ! ! D14 D(16,1,12,13) 57.9434 calculate D2E/DX2 analytically ! ! D15 D(16,1,12,14) 173.247 calculate D2E/DX2 analytically ! ! D16 D(2,1,16,15) -170.5903 calculate D2E/DX2 analytically ! ! D17 D(2,1,16,17) -59.2885 calculate D2E/DX2 analytically ! ! D18 D(2,1,16,20) 68.4198 calculate D2E/DX2 analytically ! ! D19 D(5,1,16,15) 68.2246 calculate D2E/DX2 analytically ! ! D20 D(5,1,16,17) 179.5264 calculate D2E/DX2 analytically ! ! D21 D(5,1,16,20) -52.7653 calculate D2E/DX2 analytically ! ! D22 D(12,1,16,15) -49.8235 calculate D2E/DX2 analytically ! ! D23 D(12,1,16,17) 61.4784 calculate D2E/DX2 analytically ! ! D24 D(12,1,16,20) -170.8133 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) -0.1701 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,7) -170.4824 calculate D2E/DX2 analytically ! ! D27 D(6,2,3,4) 170.2816 calculate D2E/DX2 analytically ! ! D28 D(6,2,3,7) -0.0307 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,8) -168.9849 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,9) 34.4836 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,17) -68.7406 calculate D2E/DX2 analytically ! ! D32 D(7,3,4,8) 1.3121 calculate D2E/DX2 analytically ! ! D33 D(7,3,4,9) -155.2193 calculate D2E/DX2 analytically ! ! D34 D(7,3,4,17) 101.5564 calculate D2E/DX2 analytically ! ! D35 D(3,4,9,10) 87.5081 calculate D2E/DX2 analytically ! ! D36 D(3,4,9,11) -157.1878 calculate D2E/DX2 analytically ! ! D37 D(3,4,9,12) -33.1359 calculate D2E/DX2 analytically ! ! D38 D(8,4,9,10) -70.0499 calculate D2E/DX2 analytically ! ! D39 D(8,4,9,11) 45.2541 calculate D2E/DX2 analytically ! ! D40 D(8,4,9,12) 169.3061 calculate D2E/DX2 analytically ! ! D41 D(17,4,9,10) -173.4598 calculate D2E/DX2 analytically ! ! D42 D(17,4,9,11) -58.1557 calculate D2E/DX2 analytically ! ! D43 D(17,4,9,12) 65.8962 calculate D2E/DX2 analytically ! ! D44 D(3,4,17,16) 59.4981 calculate D2E/DX2 analytically ! ! D45 D(3,4,17,18) 170.7877 calculate D2E/DX2 analytically ! ! D46 D(3,4,17,21) -68.2482 calculate D2E/DX2 analytically ! ! D47 D(8,4,17,16) -179.3179 calculate D2E/DX2 analytically ! ! D48 D(8,4,17,18) -68.0283 calculate D2E/DX2 analytically ! ! D49 D(8,4,17,21) 52.9358 calculate D2E/DX2 analytically ! ! D50 D(9,4,17,16) -61.2283 calculate D2E/DX2 analytically ! ! D51 D(9,4,17,18) 50.0612 calculate D2E/DX2 analytically ! ! D52 D(9,4,17,21) 171.0253 calculate D2E/DX2 analytically ! ! D53 D(4,9,12,1) 0.3948 calculate D2E/DX2 analytically ! ! D54 D(4,9,12,13) -123.7374 calculate D2E/DX2 analytically ! ! D55 D(4,9,12,14) 120.0465 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,1) -119.1774 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 116.6904 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 0.4744 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,1) 124.6124 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) 0.4802 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -115.7359 calculate D2E/DX2 analytically ! ! D62 D(19,15,16,1) 110.8682 calculate D2E/DX2 analytically ! ! D63 D(19,15,16,17) -0.6774 calculate D2E/DX2 analytically ! ! D64 D(19,15,16,20) -153.9489 calculate D2E/DX2 analytically ! ! D65 D(22,15,16,1) -69.9135 calculate D2E/DX2 analytically ! ! D66 D(22,15,16,17) 178.5409 calculate D2E/DX2 analytically ! ! D67 D(22,15,16,20) 25.2694 calculate D2E/DX2 analytically ! ! D68 D(16,15,19,18) 1.2515 calculate D2E/DX2 analytically ! ! D69 D(22,15,19,18) -178.1318 calculate D2E/DX2 analytically ! ! D70 D(1,16,17,4) -0.1179 calculate D2E/DX2 analytically ! ! D71 D(1,16,17,18) -106.2379 calculate D2E/DX2 analytically ! ! D72 D(1,16,17,21) 102.923 calculate D2E/DX2 analytically ! ! D73 D(15,16,17,4) 105.9782 calculate D2E/DX2 analytically ! ! D74 D(15,16,17,18) -0.1419 calculate D2E/DX2 analytically ! ! D75 D(15,16,17,21) -150.9809 calculate D2E/DX2 analytically ! ! D76 D(20,16,17,4) -102.5669 calculate D2E/DX2 analytically ! ! D77 D(20,16,17,18) 151.313 calculate D2E/DX2 analytically ! ! D78 D(20,16,17,21) 0.474 calculate D2E/DX2 analytically ! ! D79 D(4,17,18,19) -110.7944 calculate D2E/DX2 analytically ! ! D80 D(4,17,18,23) 70.0581 calculate D2E/DX2 analytically ! ! D81 D(16,17,18,19) 0.9174 calculate D2E/DX2 analytically ! ! D82 D(16,17,18,23) -178.2301 calculate D2E/DX2 analytically ! ! D83 D(21,17,18,19) 153.594 calculate D2E/DX2 analytically ! ! D84 D(21,17,18,23) -25.5535 calculate D2E/DX2 analytically ! ! D85 D(17,18,19,15) -1.3403 calculate D2E/DX2 analytically ! ! D86 D(23,18,19,15) 177.9868 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 -1.381217 -1.353073 -0.133311 2 6 0 -2.308065 -0.689145 0.667642 3 6 0 -2.300504 0.706224 0.665628 4 6 0 -1.363373 1.356739 -0.135127 5 1 0 -1.223107 -2.437986 -0.023921 6 1 0 -2.916169 -1.242411 1.397420 7 1 0 -2.902773 1.268570 1.393254 8 1 0 -1.199073 2.441618 -0.033391 9 6 0 -0.969081 0.758574 -1.439305 10 1 0 -1.700507 1.128639 -2.210939 11 1 0 0.040044 1.139545 -1.754482 12 6 0 -0.974107 -0.762654 -1.436567 13 1 0 0.035022 -1.151805 -1.741885 14 1 0 -1.701597 -1.130600 -2.212949 15 6 0 1.421233 -1.142364 0.236243 16 6 0 0.292864 -0.703423 1.100315 17 6 0 0.294738 0.706671 1.096646 18 6 0 1.427299 1.137063 0.232426 19 8 0 2.071964 -0.005047 -0.284118 20 1 0 -0.067780 -1.341182 1.910510 21 1 0 -0.058265 1.347512 1.908208 22 8 0 1.885992 -2.222569 -0.090485 23 8 0 1.898980 2.213918 -0.095318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393332 0.000000 3 C 2.392508 1.395391 0.000000 4 C 2.709871 2.392179 1.393769 0.000000 5 H 1.101817 2.171138 3.394454 3.798944 0.000000 6 H 2.170590 1.099304 2.170655 3.393443 2.513179 7 H 3.393898 2.170907 1.099273 2.171054 4.309086 8 H 3.800374 3.394553 2.171030 1.101956 4.879672 9 C 2.516849 2.885826 2.491219 1.488001 3.505116 10 H 3.252288 3.458279 2.968681 2.115345 4.210911 11 H 3.295652 3.837240 3.394534 2.153848 4.170026 12 C 1.487551 2.492497 2.887240 2.517360 2.205517 13 H 2.152615 3.392629 3.834459 3.290892 2.487680 14 H 2.115900 2.976658 3.466817 3.258619 2.594235 15 C 2.834554 3.781425 4.177676 3.759982 2.956156 16 C 2.178629 2.636710 2.983557 2.917825 2.563354 17 C 2.926459 2.984448 2.630790 2.165453 3.667205 18 C 3.771247 4.180597 3.777539 2.823332 4.457728 19 O 3.710037 4.534147 4.530607 3.698405 4.104191 20 H 2.429498 2.643624 3.275158 3.625185 2.505949 21 H 3.634716 3.278502 2.642516 2.424584 4.406810 22 O 3.381200 4.529488 5.164909 4.834440 3.117264 23 O 4.846087 5.168086 4.526350 3.373320 5.602922 6 7 8 9 10 6 H 0.000000 7 H 2.511020 0.000000 8 H 4.309026 2.512758 0.000000 9 C 3.980214 3.467369 2.205023 0.000000 10 H 4.485529 3.802004 2.591730 1.125767 0.000000 11 H 4.934308 4.311039 2.488566 1.123748 1.799442 12 C 3.468898 3.981647 3.505263 1.521239 2.168939 13 H 4.309637 4.931323 4.165889 2.179295 2.903876 14 H 3.810833 4.494835 4.214706 2.168890 2.259240 15 C 4.491258 5.084123 4.447880 3.483479 4.570713 16 C 3.267518 3.766519 3.660935 3.190550 4.277193 17 C 3.768197 3.260028 2.553135 2.833898 3.885766 18 C 5.087713 4.484901 2.944546 2.946282 3.969039 19 O 5.407413 5.402193 4.092520 3.341486 4.385136 20 H 2.895917 3.887871 4.400926 4.054945 5.074658 21 H 3.890530 2.891822 2.503661 3.518846 4.439846 22 O 5.122043 6.109157 5.592453 4.342577 5.346952 23 O 6.112294 5.115307 3.107027 3.485700 4.313930 11 12 13 14 15 11 H 0.000000 12 C 2.178975 0.000000 13 H 2.291390 1.123832 0.000000 14 H 2.897769 1.125786 1.799499 0.000000 15 C 3.328330 2.946205 2.415504 3.968721 0.000000 16 C 3.407391 2.836282 2.888880 3.890768 1.487450 17 C 2.895027 3.191559 3.402741 4.279525 2.329853 18 C 2.423280 3.487293 3.327951 4.572980 2.279438 19 O 2.756948 3.343749 2.754863 4.384863 1.409864 20 H 4.426940 3.515544 3.658746 4.440340 2.249413 21 H 3.669906 4.059444 4.424756 5.081881 3.344228 22 O 4.180935 3.481875 2.701804 4.309065 1.220490 23 O 2.713438 4.348972 4.184927 5.351104 3.406289 16 17 18 19 20 16 C 0.000000 17 C 1.410100 0.000000 18 C 2.329713 1.488223 0.000000 19 O 2.359996 2.360420 1.409548 0.000000 20 H 1.092345 2.233270 3.345583 3.343674 0.000000 21 H 2.232110 1.092667 2.249319 3.342691 2.688712 22 O 2.502772 3.538618 3.406141 2.233715 2.932243 23 O 3.538365 2.503231 1.220457 2.233691 4.531029 21 22 23 21 H 0.000000 22 O 4.529943 0.000000 23 O 2.931823 4.436509 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 -1.381217 1.353073 0.133311 2 6 0 -2.308065 0.689145 -0.667642 3 6 0 -2.300504 -0.706224 -0.665628 4 6 0 -1.363373 -1.356739 0.135127 5 1 0 -1.223107 2.437986 0.023921 6 1 0 -2.916169 1.242411 -1.397420 7 1 0 -2.902773 -1.268570 -1.393254 8 1 0 -1.199073 -2.441618 0.033391 9 6 0 -0.969081 -0.758574 1.439305 10 1 0 -1.700507 -1.128639 2.210939 11 1 0 0.040044 -1.139545 1.754482 12 6 0 -0.974107 0.762654 1.436567 13 1 0 0.035022 1.151805 1.741885 14 1 0 -1.701597 1.130600 2.212949 15 6 0 1.421233 1.142364 -0.236243 16 6 0 0.292864 0.703423 -1.100315 17 6 0 0.294738 -0.706671 -1.096646 18 6 0 1.427299 -1.137063 -0.232426 19 8 0 2.071964 0.005047 0.284118 20 1 0 -0.067780 1.341182 -1.910510 21 1 0 -0.058265 -1.347512 -1.908208 22 8 0 1.885992 2.222569 0.090485 23 8 0 1.898980 -2.213918 0.095318 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2206303 0.8800697 0.6751197 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5639692457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503865732498E-01 A.U. after 17 cycles NFock= 16 Conv=0.50D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.43D-04 Max=6.62D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.28D-04 Max=1.86D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.82D-05 Max=4.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.35D-06 Max=9.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.67D-06 Max=1.63D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.03D-07 Max=5.52D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=7.65D-08 Max=1.12D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.48D-08 Max=1.75D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=2.50D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55585 -1.45793 -1.44462 -1.36911 -1.23276 Alpha occ. eigenvalues -- -1.19071 -1.18189 -0.97168 -0.89278 -0.86965 Alpha occ. eigenvalues -- -0.83220 -0.81051 -0.67991 -0.66456 -0.65446 Alpha occ. eigenvalues -- -0.64669 -0.63200 -0.59047 -0.58383 -0.57058 Alpha occ. eigenvalues -- -0.55535 -0.54841 -0.54268 -0.53005 -0.52350 Alpha occ. eigenvalues -- -0.48044 -0.46981 -0.45555 -0.45530 -0.44555 Alpha occ. eigenvalues -- -0.43250 -0.42551 -0.36686 -0.34261 Alpha virt. eigenvalues -- -0.04052 -0.02024 0.03391 0.05250 0.06292 Alpha virt. eigenvalues -- 0.06712 0.09318 0.10615 0.11574 0.11884 Alpha virt. eigenvalues -- 0.12332 0.12773 0.13247 0.13834 0.14318 Alpha virt. eigenvalues -- 0.14665 0.14746 0.15445 0.15536 0.15768 Alpha virt. eigenvalues -- 0.15889 0.16393 0.17582 0.18180 0.19097 Alpha virt. eigenvalues -- 0.19525 0.22624 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.079927 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.149790 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.147879 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.082086 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861776 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860009 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 C 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 H 0.860033 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861969 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.151293 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897224 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892662 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151468 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 C 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.892569 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.896940 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.677066 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.208115 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.202542 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677498 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.264528 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829043 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.829566 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263173 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.262845 Mulliken charges: 1 1 C -0.079927 2 C -0.149790 3 C -0.147879 4 C -0.082086 5 H 0.138224 6 H 0.139991 7 H 0.139967 8 H 0.138031 9 C -0.151293 10 H 0.102776 11 H 0.107338 12 C -0.151468 13 H 0.107431 14 H 0.103060 15 C 0.322934 16 C -0.208115 17 C -0.202542 18 C 0.322502 19 O -0.264528 20 H 0.170957 21 H 0.170434 22 O -0.263173 23 O -0.262845 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.058297 2 C -0.009799 3 C -0.007912 4 C 0.055945 9 C 0.058822 12 C 0.059022 15 C 0.322934 16 C -0.037159 17 C -0.032107 18 C 0.322502 19 O -0.264528 22 O -0.263173 23 O -0.262845 APT charges: 1 1 C -0.079927 2 C -0.149790 3 C -0.147879 4 C -0.082086 5 H 0.138224 6 H 0.139991 7 H 0.139967 8 H 0.138031 9 C -0.151293 10 H 0.102776 11 H 0.107338 12 C -0.151468 13 H 0.107431 14 H 0.103060 15 C 0.322934 16 C -0.208115 17 C -0.202542 18 C 0.322502 19 O -0.264528 20 H 0.170957 21 H 0.170434 22 O -0.263173 23 O -0.262845 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.058297 2 C -0.009799 3 C -0.007912 4 C 0.055945 9 C 0.058822 12 C 0.059022 15 C 0.322934 16 C -0.037159 17 C -0.032107 18 C 0.322502 19 O -0.264528 22 O -0.263173 23 O -0.262845 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2818 Y= -0.0197 Z= -1.7659 Tot= 5.5692 N-N= 4.705639692457D+02 E-N=-8.432608996463D+02 KE=-4.715513750866D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 87.464 0.066 117.854 8.187 0.040 51.677 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 0.000333255 -0.000631455 0.001226242 2 6 -0.000655545 -0.001811682 0.000278348 3 6 -0.000599337 0.001574679 0.000542518 4 6 -0.000190453 0.001082426 0.000557870 5 1 -0.000110860 -0.000320812 -0.000154564 6 1 -0.000167510 0.000039859 0.000257037 7 1 -0.000183157 -0.000054303 0.000254378 8 1 0.000017723 0.000327838 -0.000070309 9 6 0.000572066 0.000175778 -0.001146804 10 1 -0.000229288 0.000121640 -0.000355946 11 1 0.000285684 0.000058280 0.000075350 12 6 0.000461273 -0.000213173 -0.001121223 13 1 0.000234362 -0.000050324 -0.000086319 14 1 -0.000229327 -0.000138506 -0.000308586 15 6 0.000505500 -0.000114233 0.000503202 16 6 -0.000172569 0.000592965 -0.000059309 17 6 0.000313699 -0.000781091 0.000355459 18 6 0.000588735 0.000080460 0.000392574 19 8 -0.000163861 0.000025784 -0.000030392 20 1 -0.000020383 -0.000238264 -0.000164533 21 1 -0.000042586 0.000292749 -0.000188217 22 8 -0.000233820 -0.000164079 -0.000370297 23 8 -0.000313600 0.000145465 -0.000386480 ------------------------------------------------------------------- Cartesian Forces: Max 0.001811682 RMS 0.000504777 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001861422 RMS 0.000305073 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06800 0.00192 0.00414 0.00811 0.00846 Eigenvalues --- 0.01158 0.01200 0.01267 0.01802 0.01816 Eigenvalues --- 0.02280 0.02499 0.02715 0.03326 0.03388 Eigenvalues --- 0.03486 0.03513 0.03662 0.03794 0.03821 Eigenvalues --- 0.03884 0.04447 0.04976 0.05000 0.06293 Eigenvalues --- 0.06474 0.07161 0.07737 0.08000 0.08405 Eigenvalues --- 0.09256 0.11072 0.11103 0.11590 0.11891 Eigenvalues --- 0.13342 0.14391 0.16815 0.17334 0.25798 Eigenvalues --- 0.30906 0.31485 0.31659 0.32229 0.33663 Eigenvalues --- 0.34328 0.35296 0.35349 0.35747 0.36371 Eigenvalues --- 0.37305 0.38152 0.38893 0.39583 0.40397 Eigenvalues --- 0.40911 0.43711 0.50515 0.53485 0.61090 Eigenvalues --- 0.67784 1.17592 1.18533 Eigenvectors required to have negative eigenvalues: R11 R4 R20 D75 D77 1 -0.57266 -0.56317 0.14839 0.13672 -0.13628 R7 R1 R5 D30 D3 1 0.13055 0.12943 -0.12864 0.11481 -0.11390 RFO step: Lambda0=2.606412859D-06 Lambda=-6.87107365D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00402887 RMS(Int)= 0.00001915 Iteration 2 RMS(Cart)= 0.00002102 RMS(Int)= 0.00000583 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63302 0.00090 0.00000 0.00196 0.00196 2.63498 R2 2.08213 0.00028 0.00000 0.00081 0.00081 2.08294 R3 2.81106 0.00167 0.00000 0.00414 0.00414 2.81520 R4 4.11701 0.00016 0.00000 -0.01527 -0.01527 4.10174 R5 2.63691 0.00186 0.00000 0.00257 0.00257 2.63947 R6 2.07738 0.00024 0.00000 0.00035 0.00035 2.07773 R7 2.63384 0.00114 0.00000 0.00118 0.00117 2.63501 R8 2.07732 0.00024 0.00000 0.00040 0.00040 2.07773 R9 2.08240 0.00032 0.00000 0.00055 0.00055 2.08295 R10 2.81191 0.00161 0.00000 0.00332 0.00333 2.81524 R11 4.09211 0.00049 0.00000 0.00889 0.00889 4.10100 R12 2.12739 0.00043 0.00000 0.00075 0.00075 2.12815 R13 2.12358 0.00026 0.00000 0.00051 0.00051 2.12409 R14 2.87472 0.00089 0.00000 0.00159 0.00159 2.87632 R15 2.12374 0.00025 0.00000 0.00035 0.00035 2.12409 R16 2.12743 0.00041 0.00000 0.00072 0.00072 2.12815 R17 2.81087 0.00015 0.00000 0.00137 0.00137 2.81224 R18 2.66426 0.00007 0.00000 -0.00043 -0.00043 2.66383 R19 2.30639 0.00016 0.00000 0.00008 0.00008 2.30648 R20 2.66470 0.00019 0.00000 0.00003 0.00003 2.66473 R21 2.06423 0.00002 0.00000 0.00043 0.00043 2.06466 R22 2.81233 0.00017 0.00000 -0.00003 -0.00003 2.81230 R23 2.06484 0.00005 0.00000 -0.00016 -0.00016 2.06468 R24 2.66366 0.00002 0.00000 0.00014 0.00014 2.66380 R25 2.30633 0.00011 0.00000 0.00014 0.00014 2.30647 A1 2.10317 -0.00009 0.00000 -0.00032 -0.00036 2.10281 A2 2.09042 0.00020 0.00000 -0.00130 -0.00132 2.08910 A3 1.61437 0.00010 0.00000 0.00410 0.00410 1.61847 A4 2.02475 -0.00012 0.00000 -0.00261 -0.00263 2.02212 A5 1.69828 0.00018 0.00000 0.00432 0.00433 1.70260 A6 1.73902 -0.00025 0.00000 0.00273 0.00273 1.74176 A7 2.06242 -0.00015 0.00000 -0.00090 -0.00090 2.06153 A8 2.10571 0.00026 0.00000 0.00208 0.00207 2.10778 A9 2.10277 -0.00012 0.00000 -0.00147 -0.00148 2.10129 A10 2.06144 -0.00018 0.00000 0.00006 0.00006 2.06150 A11 2.10323 -0.00013 0.00000 -0.00193 -0.00192 2.10130 A12 2.10587 0.00030 0.00000 0.00192 0.00192 2.10779 A13 2.10216 -0.00004 0.00000 0.00065 0.00065 2.10281 A14 2.08759 0.00018 0.00000 0.00143 0.00142 2.08901 A15 1.61874 0.00001 0.00000 -0.00012 -0.00012 1.61862 A16 2.02325 -0.00011 0.00000 -0.00117 -0.00116 2.02208 A17 1.70002 0.00020 0.00000 0.00260 0.00259 1.70262 A18 1.74668 -0.00029 0.00000 -0.00476 -0.00475 1.74193 A19 1.87177 0.00006 0.00000 0.00122 0.00122 1.87299 A20 1.92569 -0.00005 0.00000 -0.00153 -0.00153 1.92416 A21 1.98181 -0.00003 0.00000 -0.00055 -0.00055 1.98126 A22 1.85434 0.00002 0.00000 0.00070 0.00070 1.85504 A23 1.90478 0.00002 0.00000 0.00036 0.00036 1.90513 A24 1.92036 -0.00002 0.00000 -0.00005 -0.00006 1.92030 A25 1.98164 -0.00002 0.00000 -0.00039 -0.00040 1.98125 A26 1.92445 -0.00001 0.00000 -0.00029 -0.00028 1.92416 A27 1.87299 0.00006 0.00000 0.00002 0.00002 1.87301 A28 1.92071 -0.00005 0.00000 -0.00040 -0.00040 1.92031 A29 1.90469 0.00003 0.00000 0.00044 0.00045 1.90514 A30 1.85430 -0.00001 0.00000 0.00071 0.00071 1.85501 A31 1.90338 -0.00005 0.00000 -0.00008 -0.00009 1.90329 A32 2.35401 -0.00001 0.00000 -0.00042 -0.00043 2.35358 A33 2.02573 0.00007 0.00000 0.00060 0.00059 2.02632 A34 1.73755 -0.00015 0.00000 0.00056 0.00056 1.73811 A35 1.87312 0.00024 0.00000 0.00199 0.00198 1.87510 A36 1.56298 -0.00017 0.00000 0.00118 0.00118 1.56416 A37 1.86772 -0.00002 0.00000 -0.00044 -0.00044 1.86728 A38 2.10485 -0.00008 0.00000 -0.00325 -0.00325 2.10159 A39 2.19717 0.00013 0.00000 0.00165 0.00164 2.19881 A40 1.87618 0.00019 0.00000 -0.00095 -0.00095 1.87523 A41 1.73714 -0.00017 0.00000 0.00096 0.00096 1.73810 A42 1.56985 -0.00017 0.00000 -0.00547 -0.00546 1.56438 A43 1.86682 0.00001 0.00000 0.00042 0.00042 1.86724 A44 2.19460 0.00015 0.00000 0.00414 0.00413 2.19873 A45 2.10314 -0.00008 0.00000 -0.00161 -0.00162 2.10153 A46 1.90343 -0.00006 0.00000 -0.00012 -0.00013 1.90330 A47 2.35355 -0.00005 0.00000 0.00002 0.00000 2.35355 A48 2.02613 0.00012 0.00000 0.00023 0.00021 2.02634 A49 1.88313 0.00012 0.00000 0.00039 0.00039 1.88352 D1 2.94145 0.00003 0.00000 0.00745 0.00746 2.94891 D2 -0.03320 0.00014 0.00000 0.00961 0.00962 -0.02358 D3 -0.59419 -0.00003 0.00000 -0.00544 -0.00544 -0.59962 D4 2.71435 0.00007 0.00000 -0.00328 -0.00328 2.71107 D5 1.19640 -0.00022 0.00000 -0.00004 -0.00004 1.19636 D6 -1.77826 -0.00012 0.00000 0.00212 0.00212 -1.77613 D7 0.56622 0.00009 0.00000 0.00749 0.00749 0.57371 D8 2.73070 0.00001 0.00000 0.00646 0.00646 2.73716 D9 -1.54006 0.00002 0.00000 0.00717 0.00716 -1.53289 D10 -2.95231 0.00003 0.00000 -0.00435 -0.00434 -2.95666 D11 -0.78783 -0.00005 0.00000 -0.00539 -0.00538 -0.79321 D12 1.22460 -0.00004 0.00000 -0.00468 -0.00467 1.21993 D13 -1.15318 0.00007 0.00000 0.00134 0.00134 -1.15184 D14 1.01130 -0.00001 0.00000 0.00031 0.00030 1.01161 D15 3.02373 0.00000 0.00000 0.00101 0.00101 3.02474 D16 -2.97736 -0.00013 0.00000 -0.00175 -0.00175 -2.97911 D17 -1.03478 -0.00013 0.00000 -0.00140 -0.00140 -1.03618 D18 1.19415 0.00000 0.00000 0.00129 0.00129 1.19544 D19 1.19074 -0.00007 0.00000 -0.00270 -0.00270 1.18804 D20 3.13333 -0.00007 0.00000 -0.00235 -0.00235 3.13098 D21 -0.92093 0.00006 0.00000 0.00034 0.00034 -0.92059 D22 -0.86958 0.00006 0.00000 -0.00175 -0.00175 -0.87133 D23 1.07300 0.00006 0.00000 -0.00140 -0.00140 1.07160 D24 -2.98126 0.00019 0.00000 0.00129 0.00129 -2.97997 D25 -0.00297 0.00004 0.00000 0.00291 0.00291 -0.00006 D26 -2.97548 0.00008 0.00000 0.00232 0.00232 -2.97316 D27 2.97197 -0.00003 0.00000 0.00111 0.00111 2.97309 D28 -0.00054 0.00001 0.00000 0.00052 0.00052 -0.00001 D29 -2.94934 0.00003 0.00000 0.00023 0.00023 -2.94911 D30 0.60185 -0.00004 0.00000 -0.00205 -0.00205 0.59980 D31 -1.19975 0.00026 0.00000 0.00330 0.00330 -1.19645 D32 0.02290 -0.00006 0.00000 0.00043 0.00043 0.02334 D33 -2.70909 -0.00012 0.00000 -0.00185 -0.00185 -2.71094 D34 1.77249 0.00018 0.00000 0.00350 0.00350 1.77599 D35 1.52730 0.00005 0.00000 0.00522 0.00522 1.53253 D36 -2.74344 0.00009 0.00000 0.00594 0.00594 -2.73750 D37 -0.57833 0.00000 0.00000 0.00427 0.00428 -0.57405 D38 -1.22260 -0.00002 0.00000 0.00266 0.00266 -1.21994 D39 0.78983 0.00001 0.00000 0.00338 0.00338 0.79321 D40 2.95495 -0.00008 0.00000 0.00171 0.00171 2.95666 D41 -3.02744 -0.00006 0.00000 0.00259 0.00259 -3.02485 D42 -1.01501 -0.00003 0.00000 0.00331 0.00331 -1.01170 D43 1.15011 -0.00012 0.00000 0.00165 0.00164 1.15175 D44 1.03844 0.00007 0.00000 -0.00232 -0.00232 1.03612 D45 2.98081 0.00006 0.00000 -0.00176 -0.00176 2.97904 D46 -1.19116 -0.00006 0.00000 -0.00437 -0.00438 -1.19553 D47 -3.12969 0.00006 0.00000 -0.00133 -0.00133 -3.13102 D48 -1.18732 0.00005 0.00000 -0.00077 -0.00077 -1.18809 D49 0.92390 -0.00008 0.00000 -0.00338 -0.00338 0.92052 D50 -1.06864 -0.00007 0.00000 -0.00300 -0.00300 -1.07163 D51 0.87373 -0.00008 0.00000 -0.00244 -0.00244 0.87129 D52 2.98495 -0.00021 0.00000 -0.00505 -0.00505 2.97990 D53 0.00689 -0.00002 0.00000 -0.00668 -0.00668 0.00021 D54 -2.15963 0.00004 0.00000 -0.00571 -0.00571 -2.16534 D55 2.09521 0.00006 0.00000 -0.00661 -0.00660 2.08860 D56 -2.08004 -0.00010 0.00000 -0.00812 -0.00812 -2.08816 D57 2.03663 -0.00004 0.00000 -0.00715 -0.00715 2.02948 D58 0.00828 -0.00001 0.00000 -0.00805 -0.00804 0.00023 D59 2.17490 -0.00012 0.00000 -0.00914 -0.00914 2.16575 D60 0.00838 -0.00006 0.00000 -0.00817 -0.00817 0.00021 D61 -2.01997 -0.00004 0.00000 -0.00906 -0.00906 -2.02904 D62 1.93502 0.00012 0.00000 0.00410 0.00410 1.93911 D63 -0.01182 -0.00009 0.00000 0.00186 0.00186 -0.00997 D64 -2.68691 -0.00020 0.00000 0.00511 0.00510 -2.68181 D65 -1.22022 0.00038 0.00000 0.01480 0.01480 -1.20542 D66 3.11613 0.00018 0.00000 0.01255 0.01256 3.12868 D67 0.44103 0.00007 0.00000 0.01581 0.01580 0.45684 D68 0.02184 0.00010 0.00000 -0.00565 -0.00565 0.01619 D69 -3.10899 -0.00011 0.00000 -0.01408 -0.01409 -3.12308 D70 -0.00206 0.00000 0.00000 0.00209 0.00209 0.00004 D71 -1.85420 0.00011 0.00000 0.00123 0.00123 -1.85297 D72 1.79635 0.00000 0.00000 -0.00390 -0.00391 1.79244 D73 1.84967 -0.00007 0.00000 0.00335 0.00335 1.85302 D74 -0.00248 0.00004 0.00000 0.00248 0.00248 0.00001 D75 -2.63511 -0.00007 0.00000 -0.00264 -0.00265 -2.63777 D76 -1.79013 -0.00003 0.00000 -0.00186 -0.00187 -1.79200 D77 2.64091 0.00008 0.00000 -0.00273 -0.00273 2.63818 D78 0.00827 -0.00003 0.00000 -0.00786 -0.00787 0.00040 D79 -1.93373 -0.00012 0.00000 -0.00553 -0.00553 -1.93926 D80 1.22274 -0.00039 0.00000 -0.01747 -0.01746 1.20528 D81 0.01601 0.00001 0.00000 -0.00606 -0.00606 0.00995 D82 -3.11070 -0.00025 0.00000 -0.01800 -0.01799 -3.12870 D83 2.68072 0.00020 0.00000 0.00072 0.00071 2.68143 D84 -0.44599 -0.00007 0.00000 -0.01122 -0.01123 -0.45722 D85 -0.02339 -0.00007 0.00000 0.00720 0.00720 -0.01619 D86 3.10646 0.00014 0.00000 0.01663 0.01663 3.12308 Item Value Threshold Converged? Maximum Force 0.001861 0.000450 NO RMS Force 0.000305 0.000300 NO Maximum Displacement 0.022317 0.001800 NO RMS Displacement 0.004030 0.001200 NO Predicted change in Energy=-3.318656D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.375803 -1.351939 -0.129144 2 6 0 -2.307979 -0.690161 0.669210 3 6 0 -2.303427 0.706578 0.666398 4 6 0 -1.366896 1.359022 -0.134570 5 1 0 -1.220210 -2.438043 -0.023732 6 1 0 -2.916703 -1.243011 1.399062 7 1 0 -2.908529 1.266327 1.393999 8 1 0 -1.204346 2.444540 -0.033666 9 6 0 -0.966858 0.760625 -1.438901 10 1 0 -1.694356 1.130909 -2.214714 11 1 0 0.044471 1.141680 -1.747819 12 6 0 -0.971708 -0.761445 -1.435800 13 1 0 0.037230 -1.150198 -1.742938 14 1 0 -1.701379 -1.130251 -2.210278 15 6 0 1.421406 -1.144441 0.237391 16 6 0 0.291641 -0.704246 1.100245 17 6 0 0.296106 0.705858 1.097249 18 6 0 1.428655 1.135177 0.232511 19 8 0 2.076049 -0.007792 -0.278892 20 1 0 -0.067013 -1.343324 1.910589 21 1 0 -0.058183 1.350567 1.905065 22 8 0 1.878137 -2.225576 -0.097646 23 8 0 1.892216 2.211958 -0.107127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394371 0.000000 3 C 2.393922 1.396749 0.000000 4 C 2.710981 2.393919 1.394389 0.000000 5 H 1.102244 2.172211 3.396804 3.801513 0.000000 6 H 2.172936 1.099487 2.171129 3.394776 2.516055 7 H 3.394780 2.171134 1.099486 2.172958 4.310770 8 H 3.801548 3.396821 2.172230 1.102250 4.882619 9 C 2.519053 2.889207 2.494318 1.489761 3.506903 10 H 3.258161 3.465522 2.975202 2.118080 4.214574 11 H 3.294757 3.838188 3.395641 2.154476 4.169689 12 C 1.489740 2.494347 2.889256 2.519078 2.206053 13 H 2.154460 3.395600 3.838124 3.294632 2.489050 14 H 2.118080 2.975415 3.465785 3.258362 2.592841 15 C 2.828742 3.781686 4.181470 3.765675 2.952918 16 C 2.170547 2.635150 2.985469 2.921059 2.560288 17 C 2.921275 2.985523 2.634996 2.170156 3.666051 18 C 3.765836 4.181507 3.781585 2.828420 4.455339 19 O 3.707349 4.536984 4.536926 3.707139 4.103236 20 H 2.423534 2.643780 3.278971 3.629744 2.503971 21 H 3.630106 3.279252 2.643886 2.423409 4.407282 22 O 3.369326 4.524282 5.163987 4.835384 3.106502 23 O 4.835473 5.163975 4.524150 3.368986 5.596129 6 7 8 9 10 6 H 0.000000 7 H 2.509357 0.000000 8 H 4.310790 2.516079 0.000000 9 C 3.983778 3.471475 2.206050 0.000000 10 H 4.493218 3.809902 2.592818 1.126166 0.000000 11 H 4.935399 4.313556 2.489038 1.124019 1.800452 12 C 3.471506 3.983829 3.506913 1.522081 2.170238 13 H 4.313526 4.935328 4.169564 2.179880 2.902484 14 H 3.810126 4.493507 4.214714 2.170243 2.261175 15 C 4.492036 5.088996 4.455203 3.484686 4.571434 16 C 3.266961 3.769687 3.665868 3.190130 4.277959 17 C 3.769791 3.266783 2.559950 2.833749 3.887378 18 C 5.089082 4.491928 2.952622 2.944892 3.967635 19 O 5.410071 5.409987 4.103055 3.345948 4.388622 20 H 2.896974 3.892475 4.406991 4.056526 5.078208 21 H 3.892792 2.897025 2.503826 3.515086 4.438230 22 O 5.118208 6.109874 5.596050 4.337090 5.339538 23 O 6.109920 5.118081 3.106154 3.471929 4.298150 11 12 13 14 15 11 H 0.000000 12 C 2.179876 0.000000 13 H 2.291894 1.124020 0.000000 14 H 2.902331 1.126167 1.800435 0.000000 15 C 3.326162 2.945038 2.416129 3.967754 0.000000 16 C 3.402940 2.833875 2.889168 3.887566 1.488173 17 C 2.889234 3.190089 3.402738 4.277964 2.330078 18 C 2.416136 3.484563 3.325868 4.571268 2.279635 19 O 2.757960 3.345931 2.757772 4.388522 1.409637 20 H 4.423982 3.515021 3.660113 4.438254 2.248230 21 H 3.660291 4.056662 4.423896 5.078445 3.345951 22 O 4.174184 3.472168 2.693021 4.298358 1.220534 23 O 2.692866 4.336884 4.173840 5.339244 3.406724 16 17 18 19 20 16 C 0.000000 17 C 1.410114 0.000000 18 C 2.330073 1.488205 0.000000 19 O 2.360334 2.360351 1.409620 0.000000 20 H 1.092570 2.234395 3.346033 3.342182 0.000000 21 H 2.234361 1.092583 2.248225 3.342118 2.693912 22 O 2.503269 3.538912 3.406713 2.233961 2.931720 23 O 3.538903 2.503284 1.220533 2.233962 4.533187 21 22 23 21 H 0.000000 22 O 4.533099 0.000000 23 O 2.931718 4.437566 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 -1.370686 1.355512 0.134406 2 6 0 -2.306660 0.698414 -0.663370 3 6 0 -2.306583 -0.698335 -0.663513 4 6 0 -1.370467 -1.355469 0.134098 5 1 0 -1.211830 2.441332 0.030956 6 1 0 -2.915142 1.254755 -1.390768 7 1 0 -2.915009 -1.254602 -1.391012 8 1 0 -1.211614 -2.441287 0.030563 9 6 0 -0.965765 -0.761117 1.438839 10 1 0 -1.692812 -1.130708 2.215405 11 1 0 0.044984 -1.146063 1.744816 12 6 0 -0.965737 0.760964 1.438958 13 1 0 0.045088 1.145831 1.744783 14 1 0 -1.692588 1.130467 2.215751 15 6 0 1.425065 1.139827 -0.238473 16 6 0 0.292079 0.705080 -1.099866 17 6 0 0.292025 -0.705034 -1.099852 18 6 0 1.425009 -1.139808 -0.238415 19 8 0 2.077143 -0.000004 0.274028 20 1 0 -0.066228 1.347017 -1.908101 21 1 0 -0.066031 -1.346895 -1.908275 22 8 0 1.885967 2.218781 0.097876 23 8 0 1.885827 -2.218784 0.097973 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200860 0.8808996 0.6754385 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5637876680 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_opt+frq_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000903 -0.000749 0.001442 Ang= -0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504198458606E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-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 0.000016148 -0.000002708 0.000017995 2 6 -0.000008225 -0.000000789 0.000004121 3 6 -0.000005341 -0.000000559 0.000006644 4 6 0.000002173 0.000005942 0.000001706 5 1 -0.000001407 -0.000002885 -0.000001982 6 1 -0.000000644 0.000000157 0.000000626 7 1 -0.000000565 -0.000000164 0.000000235 8 1 -0.000001127 0.000001450 -0.000000642 9 6 0.000002670 -0.000000434 -0.000009084 10 1 0.000000433 0.000000300 -0.000001015 11 1 -0.000001485 -0.000000459 -0.000001298 12 6 0.000000948 0.000003158 -0.000012638 13 1 0.000000014 -0.000000049 -0.000000787 14 1 -0.000000820 0.000000452 -0.000000135 15 6 -0.000000516 -0.000001354 0.000004648 16 6 -0.000017188 -0.000010427 -0.000011245 17 6 0.000001511 0.000007196 0.000000206 18 6 -0.000000880 -0.000000478 0.000009769 19 8 0.000008630 -0.000001042 -0.000004462 20 1 0.000002871 -0.000000010 0.000003868 21 1 -0.000001276 0.000000765 -0.000000304 22 8 0.000001445 -0.000001670 -0.000002976 23 8 0.000002630 0.000003608 -0.000003249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017995 RMS 0.000005316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014565 RMS 0.000002561 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.06803 0.00192 0.00415 0.00815 0.00841 Eigenvalues --- 0.01158 0.01200 0.01266 0.01802 0.01816 Eigenvalues --- 0.02281 0.02499 0.02715 0.03328 0.03388 Eigenvalues --- 0.03486 0.03513 0.03661 0.03794 0.03821 Eigenvalues --- 0.03884 0.04447 0.04976 0.05000 0.06293 Eigenvalues --- 0.06473 0.07161 0.07737 0.08000 0.08405 Eigenvalues --- 0.09256 0.11071 0.11103 0.11589 0.11892 Eigenvalues --- 0.13342 0.14391 0.16814 0.17334 0.25798 Eigenvalues --- 0.30906 0.31485 0.31659 0.32229 0.33662 Eigenvalues --- 0.34328 0.35296 0.35349 0.35747 0.36371 Eigenvalues --- 0.37305 0.38152 0.38893 0.39583 0.40397 Eigenvalues --- 0.40911 0.43709 0.50514 0.53485 0.61089 Eigenvalues --- 0.67777 1.17592 1.18533 Eigenvectors required to have negative eigenvalues: R11 R4 R20 D75 D77 1 0.57204 0.56370 -0.14847 -0.13693 0.13658 R7 R1 R5 D30 D3 1 -0.13057 -0.12939 0.12866 -0.11478 0.11394 RFO step: Lambda0=1.274135852D-09 Lambda=-1.23652435D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008935 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63498 0.00001 0.00000 0.00001 0.00001 2.63499 R2 2.08294 0.00000 0.00000 0.00001 0.00001 2.08295 R3 2.81520 0.00001 0.00000 0.00004 0.00004 2.81524 R4 4.10174 -0.00001 0.00000 -0.00029 -0.00029 4.10145 R5 2.63947 0.00000 0.00000 0.00002 0.00002 2.63950 R6 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R7 2.63501 0.00001 0.00000 -0.00002 -0.00002 2.63499 R8 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R9 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R10 2.81524 0.00001 0.00000 0.00000 0.00000 2.81524 R11 4.10100 0.00000 0.00000 0.00045 0.00045 4.10145 R12 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R13 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R14 2.87632 0.00000 0.00000 0.00000 0.00000 2.87632 R15 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R16 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R17 2.81224 0.00000 0.00000 0.00003 0.00003 2.81227 R18 2.66383 0.00000 0.00000 -0.00001 -0.00001 2.66382 R19 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R20 2.66473 0.00001 0.00000 -0.00001 -0.00001 2.66472 R21 2.06466 0.00000 0.00000 0.00001 0.00001 2.06467 R22 2.81230 0.00000 0.00000 -0.00003 -0.00003 2.81227 R23 2.06468 0.00000 0.00000 -0.00001 -0.00001 2.06467 R24 2.66380 0.00001 0.00000 0.00002 0.00002 2.66382 R25 2.30647 0.00001 0.00000 0.00000 0.00000 2.30648 A1 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A2 2.08910 0.00000 0.00000 -0.00003 -0.00003 2.08907 A3 1.61847 0.00000 0.00000 0.00005 0.00005 1.61852 A4 2.02212 0.00000 0.00000 -0.00003 -0.00003 2.02209 A5 1.70260 0.00000 0.00000 0.00003 0.00003 1.70263 A6 1.74176 0.00000 0.00000 0.00008 0.00008 1.74184 A7 2.06153 0.00000 0.00000 -0.00001 -0.00001 2.06152 A8 2.10778 0.00000 0.00000 0.00001 0.00001 2.10780 A9 2.10129 0.00000 0.00000 -0.00001 -0.00001 2.10129 A10 2.06150 0.00000 0.00000 0.00002 0.00002 2.06152 A11 2.10130 0.00000 0.00000 -0.00002 -0.00002 2.10129 A12 2.10779 0.00000 0.00000 0.00000 0.00000 2.10780 A13 2.10281 0.00000 0.00000 0.00001 0.00001 2.10281 A14 2.08901 0.00000 0.00000 0.00006 0.00005 2.08907 A15 1.61862 0.00000 0.00000 -0.00009 -0.00009 1.61852 A16 2.02208 0.00000 0.00000 0.00001 0.00001 2.02209 A17 1.70262 0.00000 0.00000 0.00002 0.00002 1.70263 A18 1.74193 0.00000 0.00000 -0.00009 -0.00009 1.74184 A19 1.87299 0.00000 0.00000 0.00001 0.00001 1.87300 A20 1.92416 0.00000 0.00000 -0.00001 -0.00001 1.92416 A21 1.98126 0.00000 0.00000 0.00000 0.00000 1.98125 A22 1.85504 0.00000 0.00000 -0.00001 -0.00001 1.85503 A23 1.90513 0.00000 0.00000 0.00000 0.00000 1.90514 A24 1.92030 0.00000 0.00000 0.00000 0.00000 1.92031 A25 1.98125 0.00000 0.00000 0.00001 0.00001 1.98125 A26 1.92416 0.00000 0.00000 -0.00001 -0.00001 1.92416 A27 1.87301 0.00000 0.00000 -0.00001 -0.00001 1.87300 A28 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A29 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A30 1.85501 0.00000 0.00000 0.00002 0.00002 1.85503 A31 1.90329 0.00000 0.00000 0.00001 0.00001 1.90330 A32 2.35358 0.00000 0.00000 0.00000 0.00000 2.35357 A33 2.02632 0.00000 0.00000 0.00000 0.00000 2.02631 A34 1.73811 0.00000 0.00000 0.00005 0.00005 1.73816 A35 1.87510 0.00000 0.00000 0.00006 0.00006 1.87516 A36 1.56416 0.00000 0.00000 0.00006 0.00006 1.56423 A37 1.86728 0.00000 0.00000 -0.00002 -0.00002 1.86726 A38 2.10159 0.00000 0.00000 -0.00004 -0.00004 2.10155 A39 2.19881 0.00000 0.00000 -0.00003 -0.00003 2.19878 A40 1.87523 0.00000 0.00000 -0.00007 -0.00007 1.87516 A41 1.73810 0.00000 0.00000 0.00006 0.00006 1.73816 A42 1.56438 0.00000 0.00000 -0.00016 -0.00016 1.56423 A43 1.86724 0.00000 0.00000 0.00002 0.00002 1.86726 A44 2.19873 0.00000 0.00000 0.00005 0.00005 2.19878 A45 2.10153 0.00000 0.00000 0.00003 0.00003 2.10155 A46 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A47 2.35355 0.00000 0.00000 0.00002 0.00002 2.35357 A48 2.02634 0.00000 0.00000 -0.00002 -0.00002 2.02631 A49 1.88352 0.00000 0.00000 -0.00001 -0.00001 1.88351 D1 2.94891 0.00000 0.00000 0.00013 0.00013 2.94904 D2 -0.02358 0.00000 0.00000 0.00016 0.00016 -0.02342 D3 -0.59962 0.00000 0.00000 -0.00006 -0.00006 -0.59968 D4 2.71107 0.00000 0.00000 -0.00003 -0.00003 2.71104 D5 1.19636 0.00000 0.00000 0.00006 0.00006 1.19642 D6 -1.77613 0.00000 0.00000 0.00009 0.00009 -1.77605 D7 0.57371 0.00000 0.00000 0.00014 0.00014 0.57385 D8 2.73716 0.00000 0.00000 0.00014 0.00014 2.73730 D9 -1.53289 0.00000 0.00000 0.00015 0.00015 -1.53274 D10 -2.95666 0.00000 0.00000 -0.00003 -0.00003 -2.95669 D11 -0.79321 0.00000 0.00000 -0.00003 -0.00003 -0.79324 D12 1.21993 0.00000 0.00000 -0.00002 -0.00002 1.21991 D13 -1.15184 0.00000 0.00000 0.00004 0.00004 -1.15180 D14 1.01161 0.00000 0.00000 0.00004 0.00004 1.01165 D15 3.02474 0.00000 0.00000 0.00005 0.00005 3.02479 D16 -2.97911 0.00000 0.00000 0.00001 0.00001 -2.97910 D17 -1.03618 0.00000 0.00000 0.00003 0.00003 -1.03615 D18 1.19544 0.00000 0.00000 0.00003 0.00003 1.19547 D19 1.18804 0.00000 0.00000 -0.00001 -0.00001 1.18804 D20 3.13098 0.00000 0.00000 0.00002 0.00002 3.13099 D21 -0.92059 0.00000 0.00000 0.00002 0.00002 -0.92057 D22 -0.87133 0.00000 0.00000 0.00000 0.00000 -0.87133 D23 1.07160 0.00000 0.00000 0.00002 0.00002 1.07162 D24 -2.97997 0.00000 0.00000 0.00003 0.00003 -2.97994 D25 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D26 -2.97316 0.00000 0.00000 0.00004 0.00004 -2.97312 D27 2.97309 0.00000 0.00000 0.00003 0.00003 2.97312 D28 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D29 -2.94911 0.00000 0.00000 0.00007 0.00007 -2.94904 D30 0.59980 0.00000 0.00000 -0.00012 -0.00012 0.59968 D31 -1.19645 0.00000 0.00000 0.00003 0.00003 -1.19642 D32 0.02334 0.00000 0.00000 0.00009 0.00009 0.02342 D33 -2.71094 0.00000 0.00000 -0.00010 -0.00010 -2.71104 D34 1.77599 0.00000 0.00000 0.00005 0.00005 1.77604 D35 1.53253 0.00000 0.00000 0.00021 0.00021 1.53274 D36 -2.73750 0.00000 0.00000 0.00020 0.00020 -2.73730 D37 -0.57405 0.00000 0.00000 0.00020 0.00020 -0.57385 D38 -1.21994 0.00000 0.00000 0.00003 0.00003 -1.21991 D39 0.79321 0.00000 0.00000 0.00002 0.00002 0.79324 D40 2.95666 0.00000 0.00000 0.00002 0.00002 2.95669 D41 -3.02485 0.00000 0.00000 0.00006 0.00006 -3.02479 D42 -1.01170 0.00000 0.00000 0.00005 0.00005 -1.01165 D43 1.15175 0.00000 0.00000 0.00005 0.00005 1.15180 D44 1.03612 0.00000 0.00000 0.00004 0.00004 1.03616 D45 2.97904 0.00000 0.00000 0.00006 0.00006 2.97911 D46 -1.19553 0.00000 0.00000 0.00007 0.00007 -1.19547 D47 -3.13102 0.00000 0.00000 0.00003 0.00003 -3.13098 D48 -1.18809 0.00000 0.00000 0.00006 0.00006 -1.18803 D49 0.92052 0.00000 0.00000 0.00006 0.00006 0.92058 D50 -1.07163 0.00000 0.00000 0.00002 0.00002 -1.07161 D51 0.87129 0.00000 0.00000 0.00004 0.00004 0.87134 D52 2.97990 0.00000 0.00000 0.00005 0.00005 2.97995 D53 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D54 -2.16534 0.00000 0.00000 -0.00020 -0.00020 -2.16554 D55 2.08860 0.00000 0.00000 -0.00022 -0.00022 2.08838 D56 -2.08816 0.00000 0.00000 -0.00022 -0.00022 -2.08838 D57 2.02948 0.00000 0.00000 -0.00021 -0.00021 2.02927 D58 0.00023 0.00000 0.00000 -0.00023 -0.00023 0.00000 D59 2.16575 0.00000 0.00000 -0.00021 -0.00021 2.16554 D60 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D61 -2.02904 0.00000 0.00000 -0.00023 -0.00023 -2.02927 D62 1.93911 0.00000 0.00000 0.00013 0.00013 1.93924 D63 -0.00997 0.00000 0.00000 0.00004 0.00004 -0.00992 D64 -2.68181 0.00000 0.00000 0.00023 0.00023 -2.68158 D65 -1.20542 0.00000 0.00000 0.00015 0.00015 -1.20527 D66 3.12868 0.00000 0.00000 0.00007 0.00007 3.12875 D67 0.45684 0.00000 0.00000 0.00025 0.00025 0.45709 D68 0.01619 0.00000 0.00000 -0.00006 -0.00006 0.01613 D69 -3.12308 0.00000 0.00000 -0.00008 -0.00008 -3.12316 D70 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D71 -1.85297 0.00000 0.00000 -0.00009 -0.00009 -1.85306 D72 1.79244 0.00000 0.00000 -0.00028 -0.00028 1.79216 D73 1.85302 0.00000 0.00000 0.00004 0.00004 1.85306 D74 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D75 -2.63777 0.00000 0.00000 -0.00020 -0.00020 -2.63797 D76 -1.79200 0.00000 0.00000 -0.00016 -0.00016 -1.79216 D77 2.63818 0.00000 0.00000 -0.00021 -0.00021 2.63797 D78 0.00040 0.00000 0.00000 -0.00040 -0.00040 0.00000 D79 -1.93926 0.00000 0.00000 0.00001 0.00001 -1.93924 D80 1.20528 0.00000 0.00000 -0.00001 -0.00001 1.20527 D81 0.00995 0.00000 0.00000 -0.00003 -0.00003 0.00992 D82 -3.12870 0.00000 0.00000 -0.00005 -0.00005 -3.12875 D83 2.68143 0.00000 0.00000 0.00016 0.00016 2.68158 D84 -0.45722 0.00000 0.00000 0.00014 0.00014 -0.45709 D85 -0.01619 0.00000 0.00000 0.00006 0.00006 -0.01613 D86 3.12308 0.00000 0.00000 0.00007 0.00007 3.12315 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000352 0.001800 YES RMS Displacement 0.000089 0.001200 YES Predicted change in Energy=-5.545554D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 -DE/DX = 0.0 ! ! R2 R(1,5) 1.1022 -DE/DX = 0.0 ! ! R3 R(1,12) 1.4897 -DE/DX = 0.0 ! ! R4 R(1,16) 2.1705 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3967 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0995 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3944 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0995 -DE/DX = 0.0 ! ! R9 R(4,8) 1.1022 -DE/DX = 0.0 ! ! R10 R(4,9) 1.4898 -DE/DX = 0.0 ! ! R11 R(4,17) 2.1702 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1262 -DE/DX = 0.0 ! ! R13 R(9,11) 1.124 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5221 -DE/DX = 0.0 ! ! R15 R(12,13) 1.124 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1262 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4882 -DE/DX = 0.0 ! ! R18 R(15,19) 1.4096 -DE/DX = 0.0 ! ! R19 R(15,22) 1.2205 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4101 -DE/DX = 0.0 ! ! R21 R(16,20) 1.0926 -DE/DX = 0.0 ! ! R22 R(17,18) 1.4882 -DE/DX = 0.0 ! ! R23 R(17,21) 1.0926 -DE/DX = 0.0 ! ! R24 R(18,19) 1.4096 -DE/DX = 0.0 ! ! R25 R(18,23) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,5) 120.4822 -DE/DX = 0.0 ! ! A2 A(2,1,12) 119.6966 -DE/DX = 0.0 ! ! A3 A(2,1,16) 92.7316 -DE/DX = 0.0 ! ! A4 A(5,1,12) 115.8591 -DE/DX = 0.0 ! ! A5 A(5,1,16) 97.5519 -DE/DX = 0.0 ! ! A6 A(12,1,16) 99.7954 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.1169 -DE/DX = 0.0 ! ! A8 A(1,2,6) 120.7671 -DE/DX = 0.0 ! ! A9 A(3,2,6) 120.3953 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.1154 -DE/DX = 0.0 ! ! A11 A(2,3,7) 120.3958 -DE/DX = 0.0 ! ! A12 A(4,3,7) 120.7677 -DE/DX = 0.0 ! ! A13 A(3,4,8) 120.482 -DE/DX = 0.0 ! ! A14 A(3,4,9) 119.6916 -DE/DX = 0.0 ! ! A15 A(3,4,17) 92.7399 -DE/DX = 0.0 ! ! A16 A(8,4,9) 115.8569 -DE/DX = 0.0 ! ! A17 A(8,4,17) 97.5527 -DE/DX = 0.0 ! ! A18 A(9,4,17) 99.8053 -DE/DX = 0.0 ! ! A19 A(4,9,10) 107.3144 -DE/DX = 0.0 ! ! A20 A(4,9,11) 110.2463 -DE/DX = 0.0 ! ! A21 A(4,9,12) 113.5176 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.2859 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.1561 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.0253 -DE/DX = 0.0 ! ! A25 A(1,12,9) 113.517 -DE/DX = 0.0 ! ! A26 A(1,12,13) 110.2465 -DE/DX = 0.0 ! ! A27 A(1,12,14) 107.3157 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.0256 -DE/DX = 0.0 ! ! A29 A(9,12,14) 109.1565 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.2844 -DE/DX = 0.0 ! ! A31 A(16,15,19) 109.0506 -DE/DX = 0.0 ! ! A32 A(16,15,22) 134.8499 -DE/DX = 0.0 ! ! A33 A(19,15,22) 116.0993 -DE/DX = 0.0 ! ! A34 A(1,16,15) 99.5863 -DE/DX = 0.0 ! ! A35 A(1,16,17) 107.4352 -DE/DX = 0.0 ! ! A36 A(1,16,20) 89.6199 -DE/DX = 0.0 ! ! A37 A(15,16,17) 106.9872 -DE/DX = 0.0 ! ! A38 A(15,16,20) 120.4125 -DE/DX = 0.0 ! ! A39 A(17,16,20) 125.9828 -DE/DX = 0.0 ! ! A40 A(4,17,16) 107.4428 -DE/DX = 0.0 ! ! A41 A(4,17,18) 99.5858 -DE/DX = 0.0 ! ! A42 A(4,17,21) 89.6327 -DE/DX = 0.0 ! ! A43 A(16,17,18) 106.9851 -DE/DX = 0.0 ! ! A44 A(16,17,21) 125.9781 -DE/DX = 0.0 ! ! A45 A(18,17,21) 120.4085 -DE/DX = 0.0 ! ! A46 A(17,18,19) 109.0508 -DE/DX = 0.0 ! ! A47 A(17,18,23) 134.8484 -DE/DX = 0.0 ! ! A48 A(19,18,23) 116.1007 -DE/DX = 0.0 ! ! A49 A(15,19,18) 107.9176 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 168.9601 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) -1.3511 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.356 -DE/DX = 0.0 ! ! D4 D(12,1,2,6) 155.3328 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) 68.5462 -DE/DX = 0.0 ! ! D6 D(16,1,2,6) -101.765 -DE/DX = 0.0 ! ! D7 D(2,1,12,9) 32.871 -DE/DX = 0.0 ! ! D8 D(2,1,12,13) 156.8276 -DE/DX = 0.0 ! ! D9 D(2,1,12,14) -87.8282 -DE/DX = 0.0 ! ! D10 D(5,1,12,9) -169.404 -DE/DX = 0.0 ! ! D11 D(5,1,12,13) -45.4474 -DE/DX = 0.0 ! ! D12 D(5,1,12,14) 69.8967 -DE/DX = 0.0 ! ! D13 D(16,1,12,9) -65.9957 -DE/DX = 0.0 ! ! D14 D(16,1,12,13) 57.9609 -DE/DX = 0.0 ! ! D15 D(16,1,12,14) 173.305 -DE/DX = 0.0 ! ! D16 D(2,1,16,15) -170.6905 -DE/DX = 0.0 ! ! D17 D(2,1,16,17) -59.3688 -DE/DX = 0.0 ! ! D18 D(2,1,16,20) 68.4935 -DE/DX = 0.0 ! ! D19 D(5,1,16,15) 68.0699 -DE/DX = 0.0 ! ! D20 D(5,1,16,17) 179.3917 -DE/DX = 0.0 ! ! D21 D(5,1,16,20) -52.746 -DE/DX = 0.0 ! ! D22 D(12,1,16,15) -49.9237 -DE/DX = 0.0 ! ! D23 D(12,1,16,17) 61.3981 -DE/DX = 0.0 ! ! D24 D(12,1,16,20) -170.7397 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) -0.0032 -DE/DX = 0.0 ! ! D26 D(1,2,3,7) -170.3493 -DE/DX = 0.0 ! ! D27 D(6,2,3,4) 170.3454 -DE/DX = 0.0 ! ! D28 D(6,2,3,7) -0.0007 -DE/DX = 0.0 ! ! D29 D(2,3,4,8) -168.9716 -DE/DX = 0.0 ! ! D30 D(2,3,4,9) 34.366 -DE/DX = 0.0 ! ! D31 D(2,3,4,17) -68.5517 -DE/DX = 0.0 ! ! D32 D(7,3,4,8) 1.337 -DE/DX = 0.0 ! ! D33 D(7,3,4,9) -155.3253 -DE/DX = 0.0 ! ! D34 D(7,3,4,17) 101.7569 -DE/DX = 0.0 ! ! D35 D(3,4,9,10) 87.8074 -DE/DX = 0.0 ! ! D36 D(3,4,9,11) -156.8474 -DE/DX = 0.0 ! ! D37 D(3,4,9,12) -32.8909 -DE/DX = 0.0 ! ! D38 D(8,4,9,10) -69.8974 -DE/DX = 0.0 ! ! D39 D(8,4,9,11) 45.4478 -DE/DX = 0.0 ! ! D40 D(8,4,9,12) 169.4043 -DE/DX = 0.0 ! ! D41 D(17,4,9,10) -173.3113 -DE/DX = 0.0 ! ! D42 D(17,4,9,11) -57.9662 -DE/DX = 0.0 ! ! D43 D(17,4,9,12) 65.9904 -DE/DX = 0.0 ! ! D44 D(3,4,17,16) 59.3651 -DE/DX = 0.0 ! ! D45 D(3,4,17,18) 170.6867 -DE/DX = 0.0 ! ! D46 D(3,4,17,21) -68.499 -DE/DX = 0.0 ! ! D47 D(8,4,17,16) -179.394 -DE/DX = 0.0 ! ! D48 D(8,4,17,18) -68.0724 -DE/DX = 0.0 ! ! D49 D(8,4,17,21) 52.7419 -DE/DX = 0.0 ! ! D50 D(9,4,17,16) -61.4001 -DE/DX = 0.0 ! ! D51 D(9,4,17,18) 49.9215 -DE/DX = 0.0 ! ! D52 D(9,4,17,21) 170.7358 -DE/DX = 0.0 ! ! D53 D(4,9,12,1) 0.0119 -DE/DX = 0.0 ! ! D54 D(4,9,12,13) -124.0646 -DE/DX = 0.0 ! ! D55 D(4,9,12,14) 119.6681 -DE/DX = 0.0 ! ! D56 D(10,9,12,1) -119.6427 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 116.2807 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 0.0135 -DE/DX = 0.0 ! ! D59 D(11,9,12,1) 124.0885 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 0.012 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -116.2553 -DE/DX = 0.0 ! ! D62 D(19,15,16,1) 111.1031 -DE/DX = 0.0 ! ! D63 D(19,15,16,17) -0.5711 -DE/DX = 0.0 ! ! D64 D(19,15,16,20) -153.6565 -DE/DX = 0.0 ! ! D65 D(22,15,16,1) -69.0655 -DE/DX = 0.0 ! ! D66 D(22,15,16,17) 179.2603 -DE/DX = 0.0 ! ! D67 D(22,15,16,20) 26.1749 -DE/DX = 0.0 ! ! D68 D(16,15,19,18) 0.9278 -DE/DX = 0.0 ! ! D69 D(22,15,19,18) -178.9391 -DE/DX = 0.0 ! ! D70 D(1,16,17,4) 0.0021 -DE/DX = 0.0 ! ! D71 D(1,16,17,18) -106.1676 -DE/DX = 0.0 ! ! D72 D(1,16,17,21) 102.699 -DE/DX = 0.0 ! ! D73 D(15,16,17,4) 106.1701 -DE/DX = 0.0 ! ! D74 D(15,16,17,18) 0.0004 -DE/DX = 0.0 ! ! D75 D(15,16,17,21) -151.133 -DE/DX = 0.0 ! ! D76 D(20,16,17,4) -102.6739 -DE/DX = 0.0 ! ! D77 D(20,16,17,18) 151.1564 -DE/DX = 0.0 ! ! D78 D(20,16,17,21) 0.023 -DE/DX = 0.0 ! ! D79 D(4,17,18,19) -111.1112 -DE/DX = 0.0 ! ! D80 D(4,17,18,23) 69.0574 -DE/DX = 0.0 ! ! D81 D(16,17,18,19) 0.5704 -DE/DX = 0.0 ! ! D82 D(16,17,18,23) -179.261 -DE/DX = 0.0 ! ! D83 D(21,17,18,19) 153.6345 -DE/DX = 0.0 ! ! D84 D(21,17,18,23) -26.1969 -DE/DX = 0.0 ! ! D85 D(17,18,19,15) -0.9276 -DE/DX = 0.0 ! ! D86 D(23,18,19,15) 178.9393 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.375803 -1.351939 -0.129144 2 6 0 -2.307979 -0.690161 0.669210 3 6 0 -2.303427 0.706578 0.666398 4 6 0 -1.366896 1.359022 -0.134570 5 1 0 -1.220210 -2.438043 -0.023732 6 1 0 -2.916703 -1.243011 1.399062 7 1 0 -2.908529 1.266327 1.393999 8 1 0 -1.204346 2.444540 -0.033666 9 6 0 -0.966858 0.760625 -1.438901 10 1 0 -1.694356 1.130909 -2.214714 11 1 0 0.044471 1.141680 -1.747819 12 6 0 -0.971708 -0.761445 -1.435800 13 1 0 0.037230 -1.150198 -1.742938 14 1 0 -1.701379 -1.130251 -2.210278 15 6 0 1.421406 -1.144441 0.237391 16 6 0 0.291641 -0.704246 1.100245 17 6 0 0.296106 0.705858 1.097249 18 6 0 1.428655 1.135177 0.232511 19 8 0 2.076049 -0.007792 -0.278892 20 1 0 -0.067013 -1.343324 1.910589 21 1 0 -0.058183 1.350567 1.905065 22 8 0 1.878137 -2.225576 -0.097646 23 8 0 1.892216 2.211958 -0.107127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394371 0.000000 3 C 2.393922 1.396749 0.000000 4 C 2.710981 2.393919 1.394389 0.000000 5 H 1.102244 2.172211 3.396804 3.801513 0.000000 6 H 2.172936 1.099487 2.171129 3.394776 2.516055 7 H 3.394780 2.171134 1.099486 2.172958 4.310770 8 H 3.801548 3.396821 2.172230 1.102250 4.882619 9 C 2.519053 2.889207 2.494318 1.489761 3.506903 10 H 3.258161 3.465522 2.975202 2.118080 4.214574 11 H 3.294757 3.838188 3.395641 2.154476 4.169689 12 C 1.489740 2.494347 2.889256 2.519078 2.206053 13 H 2.154460 3.395600 3.838124 3.294632 2.489050 14 H 2.118080 2.975415 3.465785 3.258362 2.592841 15 C 2.828742 3.781686 4.181470 3.765675 2.952918 16 C 2.170547 2.635150 2.985469 2.921059 2.560288 17 C 2.921275 2.985523 2.634996 2.170156 3.666051 18 C 3.765836 4.181507 3.781585 2.828420 4.455339 19 O 3.707349 4.536984 4.536926 3.707139 4.103236 20 H 2.423534 2.643780 3.278971 3.629744 2.503971 21 H 3.630106 3.279252 2.643886 2.423409 4.407282 22 O 3.369326 4.524282 5.163987 4.835384 3.106502 23 O 4.835473 5.163975 4.524150 3.368986 5.596129 6 7 8 9 10 6 H 0.000000 7 H 2.509357 0.000000 8 H 4.310790 2.516079 0.000000 9 C 3.983778 3.471475 2.206050 0.000000 10 H 4.493218 3.809902 2.592818 1.126166 0.000000 11 H 4.935399 4.313556 2.489038 1.124019 1.800452 12 C 3.471506 3.983829 3.506913 1.522081 2.170238 13 H 4.313526 4.935328 4.169564 2.179880 2.902484 14 H 3.810126 4.493507 4.214714 2.170243 2.261175 15 C 4.492036 5.088996 4.455203 3.484686 4.571434 16 C 3.266961 3.769687 3.665868 3.190130 4.277959 17 C 3.769791 3.266783 2.559950 2.833749 3.887378 18 C 5.089082 4.491928 2.952622 2.944892 3.967635 19 O 5.410071 5.409987 4.103055 3.345948 4.388622 20 H 2.896974 3.892475 4.406991 4.056526 5.078208 21 H 3.892792 2.897025 2.503826 3.515086 4.438230 22 O 5.118208 6.109874 5.596050 4.337090 5.339538 23 O 6.109920 5.118081 3.106154 3.471929 4.298150 11 12 13 14 15 11 H 0.000000 12 C 2.179876 0.000000 13 H 2.291894 1.124020 0.000000 14 H 2.902331 1.126167 1.800435 0.000000 15 C 3.326162 2.945038 2.416129 3.967754 0.000000 16 C 3.402940 2.833875 2.889168 3.887566 1.488173 17 C 2.889234 3.190089 3.402738 4.277964 2.330078 18 C 2.416136 3.484563 3.325868 4.571268 2.279635 19 O 2.757960 3.345931 2.757772 4.388522 1.409637 20 H 4.423982 3.515021 3.660113 4.438254 2.248230 21 H 3.660291 4.056662 4.423896 5.078445 3.345951 22 O 4.174184 3.472168 2.693021 4.298358 1.220534 23 O 2.692866 4.336884 4.173840 5.339244 3.406724 16 17 18 19 20 16 C 0.000000 17 C 1.410114 0.000000 18 C 2.330073 1.488205 0.000000 19 O 2.360334 2.360351 1.409620 0.000000 20 H 1.092570 2.234395 3.346033 3.342182 0.000000 21 H 2.234361 1.092583 2.248225 3.342118 2.693912 22 O 2.503269 3.538912 3.406713 2.233961 2.931720 23 O 3.538903 2.503284 1.220533 2.233962 4.533187 21 22 23 21 H 0.000000 22 O 4.533099 0.000000 23 O 2.931718 4.437566 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 -1.370686 1.355512 0.134406 2 6 0 -2.306660 0.698414 -0.663370 3 6 0 -2.306583 -0.698335 -0.663513 4 6 0 -1.370467 -1.355469 0.134098 5 1 0 -1.211830 2.441332 0.030956 6 1 0 -2.915142 1.254755 -1.390768 7 1 0 -2.915009 -1.254602 -1.391012 8 1 0 -1.211614 -2.441287 0.030563 9 6 0 -0.965765 -0.761117 1.438839 10 1 0 -1.692812 -1.130708 2.215405 11 1 0 0.044984 -1.146063 1.744816 12 6 0 -0.965737 0.760964 1.438958 13 1 0 0.045088 1.145831 1.744783 14 1 0 -1.692588 1.130467 2.215751 15 6 0 1.425065 1.139827 -0.238473 16 6 0 0.292079 0.705080 -1.099866 17 6 0 0.292025 -0.705034 -1.099852 18 6 0 1.425009 -1.139808 -0.238415 19 8 0 2.077143 -0.000004 0.274028 20 1 0 -0.066228 1.347017 -1.908101 21 1 0 -0.066031 -1.346895 -1.908275 22 8 0 1.885967 2.218781 0.097876 23 8 0 1.885827 -2.218784 0.097973 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200860 0.8808996 0.6754385 ********************************************************************** 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 -- -1.55557 -1.45667 -1.44457 -1.36912 -1.23238 Alpha occ. eigenvalues -- -1.19013 -1.18109 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66425 -0.65439 Alpha occ. eigenvalues -- -0.64681 -0.63204 -0.59050 -0.58328 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13248 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.080676 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148994 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.148938 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.080734 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861885 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859922 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 C 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 H 0.859923 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861887 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.151517 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897103 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892502 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151520 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 C 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.892501 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897096 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.677287 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205278 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205115 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677302 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.264537 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829372 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.829388 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263264 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263260 Mulliken charges: 1 1 C -0.080676 2 C -0.148994 3 C -0.148938 4 C -0.080734 5 H 0.138115 6 H 0.140078 7 H 0.140077 8 H 0.138113 9 C -0.151517 10 H 0.102897 11 H 0.107498 12 C -0.151520 13 H 0.107499 14 H 0.102904 15 C 0.322713 16 C -0.205278 17 C -0.205115 18 C 0.322698 19 O -0.264537 20 H 0.170628 21 H 0.170612 22 O -0.263264 23 O -0.263260 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057438 2 C -0.008916 3 C -0.008861 4 C 0.057379 9 C 0.058878 12 C 0.058884 15 C 0.322713 16 C -0.034650 17 C -0.034503 18 C 0.322698 19 O -0.264537 22 O -0.263264 23 O -0.263260 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2720 Y= -0.0001 Z= -1.7786 Tot= 5.5639 N-N= 4.705637876680D+02 E-N=-8.432788486378D+02 KE=-4.715058774154D+01 1|1| IMPERIAL COLLEGE-CHWS-266|FTS|RAM1|ZDO|C10H10O3|JAB213|15-Dec-201 5|0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity||EXO_TS_opt+ frq_AM1||0,1|C,-1.3758031257,-1.3519390461,-0.1291435926|C,-2.30797923 01,-0.69016099,0.6692098792|C,-2.3034265499,0.7065778147,0.66639841|C, -1.3668962759,1.3590217165,-0.1345697518|H,-1.2202100364,-2.4380430143 ,-0.0237322149|H,-2.9167033178,-1.2430113696,1.3990619255|H,-2.9085290 866,1.2663271794,1.3939985718|H,-1.2043462439,2.4445402316,-0.03366627 58|C,-0.9668582129,0.7606249725,-1.4389006209|H,-1.6943563634,1.130909 124,-2.2147135351|H,0.044470732,1.1416795625,-1.747818755|C,-0.9717083 921,-0.7614452704,-1.4357999188|H,0.0372304196,-1.1501977173,-1.742938 2676|H,-1.7013790069,-1.1302509665,-2.2102778058|C,1.4214057547,-1.144 4411501,0.2373909284|C,0.2916410277,-0.7042457928,1.1002453978|C,0.296 1058164,0.7058579329,1.0972493897|C,1.4286546396,1.1351770317,0.232511 0136|O,2.0760487364,-0.0077919652,-0.2788916058|H,-0.0670127795,-1.343 3239445,1.9105890381|H,-0.0581834801,1.350567488,1.9050650869|O,1.8781 365653,-2.2255755823,-0.0976458841|O,1.8922164093,2.2119577551,-0.1071 274128||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0504198|RMSD=4.709e-0 09|RMSF=5.316e-006|Dipole=-2.0726524,0.0081709,0.7041168|PG=C01 [X(C10 H10O3)]||@ TOM, TOM, THE BURGLAR'S SON STOLE A MACHINE AND AWAY HE RUN THE JOB WAS NEAT, BUT TOM GOT BEAT BY THE TIME HE GOT HOME IT WAS OBSOLETE. Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 15 13:09:47 2015. 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=40,140=1/1,2,3; 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; Structure from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_opt+frq_AM1.chk" ------------------ EXO_TS_opt+frq_AM1 ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3758031257,-1.3519390461,-0.1291435926 C,0,-2.3079792301,-0.69016099,0.6692098792 C,0,-2.3034265499,0.7065778147,0.66639841 C,0,-1.3668962759,1.3590217165,-0.1345697518 H,0,-1.2202100364,-2.4380430143,-0.0237322149 H,0,-2.9167033178,-1.2430113696,1.3990619255 H,0,-2.9085290866,1.2663271794,1.3939985718 H,0,-1.2043462439,2.4445402316,-0.0336662758 C,0,-0.9668582129,0.7606249725,-1.4389006209 H,0,-1.6943563634,1.130909124,-2.2147135351 H,0,0.044470732,1.1416795625,-1.747818755 C,0,-0.9717083921,-0.7614452704,-1.4357999188 H,0,0.0372304196,-1.1501977173,-1.7429382676 H,0,-1.7013790069,-1.1302509665,-2.2102778058 C,0,1.4214057547,-1.1444411501,0.2373909284 C,0,0.2916410277,-0.7042457928,1.1002453978 C,0,0.2961058164,0.7058579329,1.0972493897 C,0,1.4286546396,1.1351770317,0.2325110136 O,0,2.0760487364,-0.0077919652,-0.2788916058 H,0,-0.0670127795,-1.3433239445,1.9105890381 H,0,-0.0581834801,1.350567488,1.9050650869 O,0,1.8781365653,-2.2255755823,-0.0976458841 O,0,1.8922164093,2.2119577551,-0.1071274128 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.1022 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.4897 calculate D2E/DX2 analytically ! ! R4 R(1,16) 2.1705 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3967 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0995 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3944 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0995 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.1022 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.4898 calculate D2E/DX2 analytically ! ! R11 R(4,17) 2.1702 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1262 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.124 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5221 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.124 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1262 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4882 calculate D2E/DX2 analytically ! ! R18 R(15,19) 1.4096 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.2205 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4101 calculate D2E/DX2 analytically ! ! R21 R(16,20) 1.0926 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.4882 calculate D2E/DX2 analytically ! ! R23 R(17,21) 1.0926 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.4096 calculate D2E/DX2 analytically ! ! R25 R(18,23) 1.2205 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 120.4822 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 119.6966 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 92.7316 calculate D2E/DX2 analytically ! ! A4 A(5,1,12) 115.8591 calculate D2E/DX2 analytically ! ! A5 A(5,1,16) 97.5519 calculate D2E/DX2 analytically ! ! A6 A(12,1,16) 99.7954 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.1169 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 120.7671 calculate D2E/DX2 analytically ! ! A9 A(3,2,6) 120.3953 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.1154 calculate D2E/DX2 analytically ! ! A11 A(2,3,7) 120.3958 calculate D2E/DX2 analytically ! ! A12 A(4,3,7) 120.7677 calculate D2E/DX2 analytically ! ! A13 A(3,4,8) 120.482 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 119.6916 calculate D2E/DX2 analytically ! ! A15 A(3,4,17) 92.7399 calculate D2E/DX2 analytically ! ! A16 A(8,4,9) 115.8569 calculate D2E/DX2 analytically ! ! A17 A(8,4,17) 97.5527 calculate D2E/DX2 analytically ! ! A18 A(9,4,17) 99.8053 calculate D2E/DX2 analytically ! ! A19 A(4,9,10) 107.3144 calculate D2E/DX2 analytically ! ! A20 A(4,9,11) 110.2463 calculate D2E/DX2 analytically ! ! A21 A(4,9,12) 113.5176 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.2859 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.1561 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.0253 calculate D2E/DX2 analytically ! ! A25 A(1,12,9) 113.517 calculate D2E/DX2 analytically ! ! A26 A(1,12,13) 110.2465 calculate D2E/DX2 analytically ! ! A27 A(1,12,14) 107.3157 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.0256 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 109.1565 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.2844 calculate D2E/DX2 analytically ! ! A31 A(16,15,19) 109.0506 calculate D2E/DX2 analytically ! ! A32 A(16,15,22) 134.8499 calculate D2E/DX2 analytically ! ! A33 A(19,15,22) 116.0993 calculate D2E/DX2 analytically ! ! A34 A(1,16,15) 99.5863 calculate D2E/DX2 analytically ! ! A35 A(1,16,17) 107.4352 calculate D2E/DX2 analytically ! ! A36 A(1,16,20) 89.6199 calculate D2E/DX2 analytically ! ! A37 A(15,16,17) 106.9872 calculate D2E/DX2 analytically ! ! A38 A(15,16,20) 120.4125 calculate D2E/DX2 analytically ! ! A39 A(17,16,20) 125.9828 calculate D2E/DX2 analytically ! ! A40 A(4,17,16) 107.4428 calculate D2E/DX2 analytically ! ! A41 A(4,17,18) 99.5858 calculate D2E/DX2 analytically ! ! A42 A(4,17,21) 89.6327 calculate D2E/DX2 analytically ! ! A43 A(16,17,18) 106.9851 calculate D2E/DX2 analytically ! ! A44 A(16,17,21) 125.9781 calculate D2E/DX2 analytically ! ! A45 A(18,17,21) 120.4085 calculate D2E/DX2 analytically ! ! A46 A(17,18,19) 109.0508 calculate D2E/DX2 analytically ! ! A47 A(17,18,23) 134.8484 calculate D2E/DX2 analytically ! ! A48 A(19,18,23) 116.1007 calculate D2E/DX2 analytically ! ! A49 A(15,19,18) 107.9176 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 168.9601 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,6) -1.3511 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -34.356 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,6) 155.3328 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,3) 68.5462 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,6) -101.765 calculate D2E/DX2 analytically ! ! D7 D(2,1,12,9) 32.871 calculate D2E/DX2 analytically ! ! D8 D(2,1,12,13) 156.8276 calculate D2E/DX2 analytically ! ! D9 D(2,1,12,14) -87.8282 calculate D2E/DX2 analytically ! ! D10 D(5,1,12,9) -169.404 calculate D2E/DX2 analytically ! ! D11 D(5,1,12,13) -45.4474 calculate D2E/DX2 analytically ! ! D12 D(5,1,12,14) 69.8967 calculate D2E/DX2 analytically ! ! D13 D(16,1,12,9) -65.9957 calculate D2E/DX2 analytically ! ! D14 D(16,1,12,13) 57.9609 calculate D2E/DX2 analytically ! ! D15 D(16,1,12,14) 173.305 calculate D2E/DX2 analytically ! ! D16 D(2,1,16,15) -170.6905 calculate D2E/DX2 analytically ! ! D17 D(2,1,16,17) -59.3688 calculate D2E/DX2 analytically ! ! D18 D(2,1,16,20) 68.4935 calculate D2E/DX2 analytically ! ! D19 D(5,1,16,15) 68.0699 calculate D2E/DX2 analytically ! ! D20 D(5,1,16,17) 179.3917 calculate D2E/DX2 analytically ! ! D21 D(5,1,16,20) -52.746 calculate D2E/DX2 analytically ! ! D22 D(12,1,16,15) -49.9237 calculate D2E/DX2 analytically ! ! D23 D(12,1,16,17) 61.3981 calculate D2E/DX2 analytically ! ! D24 D(12,1,16,20) -170.7397 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) -0.0032 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,7) -170.3493 calculate D2E/DX2 analytically ! ! D27 D(6,2,3,4) 170.3454 calculate D2E/DX2 analytically ! ! D28 D(6,2,3,7) -0.0007 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,8) -168.9716 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,9) 34.366 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,17) -68.5517 calculate D2E/DX2 analytically ! ! D32 D(7,3,4,8) 1.337 calculate D2E/DX2 analytically ! ! D33 D(7,3,4,9) -155.3253 calculate D2E/DX2 analytically ! ! D34 D(7,3,4,17) 101.7569 calculate D2E/DX2 analytically ! ! D35 D(3,4,9,10) 87.8074 calculate D2E/DX2 analytically ! ! D36 D(3,4,9,11) -156.8474 calculate D2E/DX2 analytically ! ! D37 D(3,4,9,12) -32.8909 calculate D2E/DX2 analytically ! ! D38 D(8,4,9,10) -69.8974 calculate D2E/DX2 analytically ! ! D39 D(8,4,9,11) 45.4478 calculate D2E/DX2 analytically ! ! D40 D(8,4,9,12) 169.4043 calculate D2E/DX2 analytically ! ! D41 D(17,4,9,10) -173.3113 calculate D2E/DX2 analytically ! ! D42 D(17,4,9,11) -57.9662 calculate D2E/DX2 analytically ! ! D43 D(17,4,9,12) 65.9904 calculate D2E/DX2 analytically ! ! D44 D(3,4,17,16) 59.3651 calculate D2E/DX2 analytically ! ! D45 D(3,4,17,18) 170.6867 calculate D2E/DX2 analytically ! ! D46 D(3,4,17,21) -68.499 calculate D2E/DX2 analytically ! ! D47 D(8,4,17,16) -179.394 calculate D2E/DX2 analytically ! ! D48 D(8,4,17,18) -68.0724 calculate D2E/DX2 analytically ! ! D49 D(8,4,17,21) 52.7419 calculate D2E/DX2 analytically ! ! D50 D(9,4,17,16) -61.4001 calculate D2E/DX2 analytically ! ! D51 D(9,4,17,18) 49.9215 calculate D2E/DX2 analytically ! ! D52 D(9,4,17,21) 170.7358 calculate D2E/DX2 analytically ! ! D53 D(4,9,12,1) 0.0119 calculate D2E/DX2 analytically ! ! D54 D(4,9,12,13) -124.0646 calculate D2E/DX2 analytically ! ! D55 D(4,9,12,14) 119.6681 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,1) -119.6427 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 116.2807 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 0.0135 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,1) 124.0885 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) 0.012 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -116.2553 calculate D2E/DX2 analytically ! ! D62 D(19,15,16,1) 111.1031 calculate D2E/DX2 analytically ! ! D63 D(19,15,16,17) -0.5711 calculate D2E/DX2 analytically ! ! D64 D(19,15,16,20) -153.6565 calculate D2E/DX2 analytically ! ! D65 D(22,15,16,1) -69.0655 calculate D2E/DX2 analytically ! ! D66 D(22,15,16,17) 179.2603 calculate D2E/DX2 analytically ! ! D67 D(22,15,16,20) 26.1749 calculate D2E/DX2 analytically ! ! D68 D(16,15,19,18) 0.9278 calculate D2E/DX2 analytically ! ! D69 D(22,15,19,18) -178.9391 calculate D2E/DX2 analytically ! ! D70 D(1,16,17,4) 0.0021 calculate D2E/DX2 analytically ! ! D71 D(1,16,17,18) -106.1676 calculate D2E/DX2 analytically ! ! D72 D(1,16,17,21) 102.699 calculate D2E/DX2 analytically ! ! D73 D(15,16,17,4) 106.1701 calculate D2E/DX2 analytically ! ! D74 D(15,16,17,18) 0.0004 calculate D2E/DX2 analytically ! ! D75 D(15,16,17,21) -151.133 calculate D2E/DX2 analytically ! ! D76 D(20,16,17,4) -102.6739 calculate D2E/DX2 analytically ! ! D77 D(20,16,17,18) 151.1564 calculate D2E/DX2 analytically ! ! D78 D(20,16,17,21) 0.023 calculate D2E/DX2 analytically ! ! D79 D(4,17,18,19) -111.1112 calculate D2E/DX2 analytically ! ! D80 D(4,17,18,23) 69.0574 calculate D2E/DX2 analytically ! ! D81 D(16,17,18,19) 0.5704 calculate D2E/DX2 analytically ! ! D82 D(16,17,18,23) -179.261 calculate D2E/DX2 analytically ! ! D83 D(21,17,18,19) 153.6345 calculate D2E/DX2 analytically ! ! D84 D(21,17,18,23) -26.1969 calculate D2E/DX2 analytically ! ! D85 D(17,18,19,15) -0.9276 calculate D2E/DX2 analytically ! ! D86 D(23,18,19,15) 178.9393 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 -1.375803 -1.351939 -0.129144 2 6 0 -2.307979 -0.690161 0.669210 3 6 0 -2.303427 0.706578 0.666398 4 6 0 -1.366896 1.359022 -0.134570 5 1 0 -1.220210 -2.438043 -0.023732 6 1 0 -2.916703 -1.243011 1.399062 7 1 0 -2.908529 1.266327 1.393999 8 1 0 -1.204346 2.444540 -0.033666 9 6 0 -0.966858 0.760625 -1.438901 10 1 0 -1.694356 1.130909 -2.214714 11 1 0 0.044471 1.141680 -1.747819 12 6 0 -0.971708 -0.761445 -1.435800 13 1 0 0.037230 -1.150198 -1.742938 14 1 0 -1.701379 -1.130251 -2.210278 15 6 0 1.421406 -1.144441 0.237391 16 6 0 0.291641 -0.704246 1.100245 17 6 0 0.296106 0.705858 1.097249 18 6 0 1.428655 1.135177 0.232511 19 8 0 2.076049 -0.007792 -0.278892 20 1 0 -0.067013 -1.343324 1.910589 21 1 0 -0.058183 1.350567 1.905065 22 8 0 1.878137 -2.225576 -0.097646 23 8 0 1.892216 2.211958 -0.107127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394371 0.000000 3 C 2.393922 1.396749 0.000000 4 C 2.710981 2.393919 1.394389 0.000000 5 H 1.102244 2.172211 3.396804 3.801513 0.000000 6 H 2.172936 1.099487 2.171129 3.394776 2.516055 7 H 3.394780 2.171134 1.099486 2.172958 4.310770 8 H 3.801548 3.396821 2.172230 1.102250 4.882619 9 C 2.519053 2.889207 2.494318 1.489761 3.506903 10 H 3.258161 3.465522 2.975202 2.118080 4.214574 11 H 3.294757 3.838188 3.395641 2.154476 4.169689 12 C 1.489740 2.494347 2.889256 2.519078 2.206053 13 H 2.154460 3.395600 3.838124 3.294632 2.489050 14 H 2.118080 2.975415 3.465785 3.258362 2.592841 15 C 2.828742 3.781686 4.181470 3.765675 2.952918 16 C 2.170547 2.635150 2.985469 2.921059 2.560288 17 C 2.921275 2.985523 2.634996 2.170156 3.666051 18 C 3.765836 4.181507 3.781585 2.828420 4.455339 19 O 3.707349 4.536984 4.536926 3.707139 4.103236 20 H 2.423534 2.643780 3.278971 3.629744 2.503971 21 H 3.630106 3.279252 2.643886 2.423409 4.407282 22 O 3.369326 4.524282 5.163987 4.835384 3.106502 23 O 4.835473 5.163975 4.524150 3.368986 5.596129 6 7 8 9 10 6 H 0.000000 7 H 2.509357 0.000000 8 H 4.310790 2.516079 0.000000 9 C 3.983778 3.471475 2.206050 0.000000 10 H 4.493218 3.809902 2.592818 1.126166 0.000000 11 H 4.935399 4.313556 2.489038 1.124019 1.800452 12 C 3.471506 3.983829 3.506913 1.522081 2.170238 13 H 4.313526 4.935328 4.169564 2.179880 2.902484 14 H 3.810126 4.493507 4.214714 2.170243 2.261175 15 C 4.492036 5.088996 4.455203 3.484686 4.571434 16 C 3.266961 3.769687 3.665868 3.190130 4.277959 17 C 3.769791 3.266783 2.559950 2.833749 3.887378 18 C 5.089082 4.491928 2.952622 2.944892 3.967635 19 O 5.410071 5.409987 4.103055 3.345948 4.388622 20 H 2.896974 3.892475 4.406991 4.056526 5.078208 21 H 3.892792 2.897025 2.503826 3.515086 4.438230 22 O 5.118208 6.109874 5.596050 4.337090 5.339538 23 O 6.109920 5.118081 3.106154 3.471929 4.298150 11 12 13 14 15 11 H 0.000000 12 C 2.179876 0.000000 13 H 2.291894 1.124020 0.000000 14 H 2.902331 1.126167 1.800435 0.000000 15 C 3.326162 2.945038 2.416129 3.967754 0.000000 16 C 3.402940 2.833875 2.889168 3.887566 1.488173 17 C 2.889234 3.190089 3.402738 4.277964 2.330078 18 C 2.416136 3.484563 3.325868 4.571268 2.279635 19 O 2.757960 3.345931 2.757772 4.388522 1.409637 20 H 4.423982 3.515021 3.660113 4.438254 2.248230 21 H 3.660291 4.056662 4.423896 5.078445 3.345951 22 O 4.174184 3.472168 2.693021 4.298358 1.220534 23 O 2.692866 4.336884 4.173840 5.339244 3.406724 16 17 18 19 20 16 C 0.000000 17 C 1.410114 0.000000 18 C 2.330073 1.488205 0.000000 19 O 2.360334 2.360351 1.409620 0.000000 20 H 1.092570 2.234395 3.346033 3.342182 0.000000 21 H 2.234361 1.092583 2.248225 3.342118 2.693912 22 O 2.503269 3.538912 3.406713 2.233961 2.931720 23 O 3.538903 2.503284 1.220533 2.233962 4.533187 21 22 23 21 H 0.000000 22 O 4.533099 0.000000 23 O 2.931718 4.437566 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 -1.370686 1.355512 0.134406 2 6 0 -2.306660 0.698414 -0.663370 3 6 0 -2.306583 -0.698335 -0.663513 4 6 0 -1.370467 -1.355469 0.134098 5 1 0 -1.211830 2.441332 0.030956 6 1 0 -2.915142 1.254755 -1.390768 7 1 0 -2.915009 -1.254602 -1.391012 8 1 0 -1.211614 -2.441287 0.030563 9 6 0 -0.965765 -0.761117 1.438839 10 1 0 -1.692812 -1.130708 2.215405 11 1 0 0.044984 -1.146063 1.744816 12 6 0 -0.965737 0.760964 1.438958 13 1 0 0.045088 1.145831 1.744783 14 1 0 -1.692588 1.130467 2.215751 15 6 0 1.425065 1.139827 -0.238473 16 6 0 0.292079 0.705080 -1.099866 17 6 0 0.292025 -0.705034 -1.099852 18 6 0 1.425009 -1.139808 -0.238415 19 8 0 2.077143 -0.000004 0.274028 20 1 0 -0.066228 1.347017 -1.908101 21 1 0 -0.066031 -1.346895 -1.908275 22 8 0 1.885967 2.218781 0.097876 23 8 0 1.885827 -2.218784 0.097973 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200860 0.8808996 0.6754385 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5637876680 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\EXO_TS_opt+frq_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504198458672E-01 A.U. after 2 cycles NFock= 1 Conv=0.49D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.36D-05 Max=1.50D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.29D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.40D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.39D-09 Max=8.75D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -1.55557 -1.45667 -1.44457 -1.36912 -1.23238 Alpha occ. eigenvalues -- -1.19013 -1.18109 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66425 -0.65439 Alpha occ. eigenvalues -- -0.64681 -0.63204 -0.59050 -0.58328 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13248 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.080676 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148994 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.148938 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.080734 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861885 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859922 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 C 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 H 0.859923 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861887 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.151517 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897103 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892502 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151520 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 C 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.892501 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897096 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.677287 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205278 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205115 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677302 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.264537 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829372 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.829388 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263264 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263260 Mulliken charges: 1 1 C -0.080676 2 C -0.148994 3 C -0.148938 4 C -0.080734 5 H 0.138115 6 H 0.140078 7 H 0.140077 8 H 0.138113 9 C -0.151517 10 H 0.102897 11 H 0.107498 12 C -0.151520 13 H 0.107499 14 H 0.102904 15 C 0.322713 16 C -0.205278 17 C -0.205115 18 C 0.322698 19 O -0.264537 20 H 0.170628 21 H 0.170612 22 O -0.263264 23 O -0.263260 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057438 2 C -0.008916 3 C -0.008861 4 C 0.057379 9 C 0.058878 12 C 0.058884 15 C 0.322713 16 C -0.034650 17 C -0.034503 18 C 0.322698 19 O -0.264537 22 O -0.263264 23 O -0.263260 APT charges: 1 1 C -0.119180 2 C -0.157212 3 C -0.156956 4 C -0.119609 5 H 0.098341 6 H 0.140651 7 H 0.140655 8 H 0.098379 9 C -0.063147 10 H 0.058134 11 H 0.057114 12 C -0.063231 13 H 0.057119 14 H 0.058155 15 C 1.155113 16 C -0.136397 17 C -0.135818 18 C 1.154891 19 O -0.819607 20 H 0.094480 21 H 0.094428 22 O -0.718185 23 O -0.718138 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.020839 2 C -0.016561 3 C -0.016300 4 C -0.021230 9 C 0.052102 12 C 0.052043 15 C 1.155113 16 C -0.041917 17 C -0.041390 18 C 1.154891 19 O -0.819607 22 O -0.718185 23 O -0.718138 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2720 Y= -0.0001 Z= -1.7786 Tot= 5.5639 N-N= 4.705637876680D+02 E-N=-8.432788486545D+02 KE=-4.715058774122D+01 Exact polarizability: 112.809 0.004 122.735 7.066 0.004 70.264 Approx polarizability: 87.614 0.006 117.864 8.104 0.004 51.676 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 --- -812.2669 -1.7891 -1.7377 -0.1754 -0.0047 0.7966 Low frequencies --- 1.3145 60.8366 123.8703 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3300118 16.5332866 8.9831557 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 -- -812.2669 60.8365 123.8703 Red. masses -- 7.0437 4.4893 7.1642 Frc consts -- 2.7381 0.0098 0.0648 IR Inten -- 96.8477 0.5532 0.0413 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 -0.07 -0.16 -0.09 0.04 -0.12 0.15 0.06 -0.03 2 6 -0.05 -0.09 -0.05 -0.04 -0.10 -0.07 0.08 0.15 -0.02 3 6 -0.05 0.09 -0.05 0.04 -0.10 0.07 -0.08 0.15 0.02 4 6 0.32 0.07 -0.16 0.09 0.04 0.12 -0.15 0.06 0.03 5 1 0.04 -0.02 -0.05 -0.16 0.04 -0.22 0.30 0.04 -0.05 6 1 -0.18 0.05 0.18 -0.07 -0.20 -0.13 0.15 0.21 -0.04 7 1 -0.18 -0.05 0.18 0.07 -0.20 0.13 -0.15 0.21 0.04 8 1 0.04 0.02 -0.05 0.16 0.04 0.22 -0.30 0.04 0.05 9 6 0.00 0.00 0.00 0.10 0.18 0.05 -0.04 0.04 0.00 10 1 -0.07 -0.03 -0.08 0.19 0.15 0.12 -0.02 0.09 0.05 11 1 -0.02 0.01 0.08 0.16 0.33 0.02 -0.05 -0.02 -0.06 12 6 0.00 0.00 0.00 -0.10 0.18 -0.05 0.05 0.04 0.00 13 1 -0.02 -0.01 0.08 -0.16 0.33 -0.02 0.05 -0.02 0.06 14 1 -0.07 0.03 -0.08 -0.19 0.15 -0.12 0.02 0.09 -0.05 15 6 -0.02 0.00 -0.01 0.00 -0.04 0.09 -0.11 -0.07 0.00 16 6 -0.25 0.12 0.23 0.01 0.03 0.03 -0.01 -0.18 -0.06 17 6 -0.25 -0.13 0.23 -0.01 0.03 -0.03 0.01 -0.18 0.06 18 6 -0.02 0.00 -0.01 0.00 -0.04 -0.09 0.11 -0.07 0.00 19 8 -0.01 0.00 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 20 1 0.28 -0.12 -0.21 0.07 0.07 0.04 0.00 -0.26 -0.13 21 1 0.28 0.12 -0.21 -0.07 0.07 -0.04 0.00 -0.26 0.13 22 8 0.01 0.00 0.00 -0.01 -0.07 0.19 -0.33 -0.01 0.11 23 8 0.01 0.00 0.00 0.01 -0.07 -0.19 0.33 -0.01 -0.11 4 5 6 A A A Frequencies -- 139.2268 167.5008 218.9245 Red. masses -- 8.3680 14.3951 4.4364 Frc consts -- 0.0956 0.2380 0.1253 IR Inten -- 4.1514 0.3654 0.2171 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 -0.02 0.08 0.00 0.00 0.19 -0.11 -0.15 2 6 0.10 0.00 0.06 0.05 0.00 0.03 0.08 -0.09 -0.07 3 6 0.10 0.00 0.06 0.05 0.00 0.03 -0.08 -0.09 0.07 4 6 0.17 0.00 -0.02 0.08 0.00 0.00 -0.19 -0.11 0.15 5 1 0.18 0.00 -0.04 0.08 0.00 -0.01 0.17 -0.10 -0.16 6 1 0.04 0.00 0.10 0.03 0.00 0.05 0.13 -0.09 -0.10 7 1 0.05 0.00 0.10 0.03 0.00 0.05 -0.13 -0.09 0.10 8 1 0.18 0.00 -0.04 0.08 0.00 -0.01 -0.17 -0.10 0.16 9 6 0.24 0.00 -0.04 0.10 0.00 -0.01 -0.14 -0.04 0.10 10 1 0.26 0.01 -0.02 0.10 0.00 0.00 -0.24 0.18 0.11 11 1 0.24 -0.01 -0.05 0.10 0.00 0.00 -0.22 -0.20 0.16 12 6 0.24 0.00 -0.04 0.10 0.00 -0.01 0.14 -0.04 -0.10 13 1 0.24 0.01 -0.05 0.10 0.00 0.00 0.22 -0.20 -0.16 14 1 0.26 -0.01 -0.02 0.10 0.00 0.00 0.24 0.18 -0.11 15 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 0.04 0.07 0.03 16 6 0.03 0.00 -0.20 0.01 0.00 -0.09 0.01 0.10 0.00 17 6 0.03 0.00 -0.20 0.01 0.00 -0.09 -0.01 0.10 0.00 18 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 -0.04 0.07 -0.03 19 8 -0.14 0.00 0.00 -0.52 0.00 0.59 0.00 0.04 0.00 20 1 0.04 0.01 -0.20 0.05 0.00 -0.10 0.15 0.09 -0.07 21 1 0.04 -0.01 -0.20 0.05 0.00 -0.10 -0.15 0.09 0.07 22 8 -0.29 0.01 0.19 0.14 0.00 -0.29 0.04 0.05 0.08 23 8 -0.29 -0.01 0.19 0.14 0.00 -0.29 -0.04 0.05 -0.08 7 8 9 A A A Frequencies -- 234.7750 257.8619 359.4613 Red. masses -- 3.8327 1.9106 3.0031 Frc consts -- 0.1245 0.0749 0.2286 IR Inten -- 3.3490 0.1315 2.8088 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.10 0.09 -0.03 -0.03 0.10 -0.03 -0.04 2 6 0.22 0.00 -0.08 0.07 0.02 -0.05 -0.08 0.00 0.12 3 6 0.22 0.00 -0.08 -0.07 0.02 0.05 -0.08 0.00 0.12 4 6 0.07 0.00 0.10 -0.09 -0.03 0.03 0.10 0.03 -0.04 5 1 0.09 0.00 0.13 0.15 -0.03 -0.02 0.23 -0.06 -0.12 6 1 0.39 0.00 -0.22 0.16 0.03 -0.12 -0.20 0.01 0.24 7 1 0.39 0.00 -0.22 -0.16 0.03 0.12 -0.20 -0.01 0.24 8 1 0.09 0.00 0.13 -0.15 -0.03 0.02 0.23 0.06 -0.12 9 6 -0.13 0.00 0.16 0.13 -0.04 -0.04 -0.14 0.00 0.05 10 1 -0.23 -0.01 0.05 0.41 -0.20 0.14 -0.33 -0.01 -0.12 11 1 -0.15 0.01 0.26 0.27 0.11 -0.28 -0.20 0.00 0.24 12 6 -0.13 0.00 0.16 -0.13 -0.04 0.04 -0.14 0.00 0.05 13 1 -0.15 -0.01 0.27 -0.27 0.11 0.28 -0.20 0.00 0.24 14 1 -0.23 0.01 0.05 -0.41 -0.20 -0.14 -0.33 0.01 -0.12 15 6 -0.04 0.00 -0.04 0.00 0.01 0.01 0.04 0.00 -0.06 16 6 -0.04 0.00 -0.02 -0.01 0.01 0.01 0.09 0.00 -0.13 17 6 -0.04 0.00 -0.02 0.01 0.01 -0.01 0.09 0.00 -0.13 18 6 -0.04 0.00 -0.04 0.00 0.01 -0.01 0.04 0.00 -0.06 19 8 -0.02 0.00 -0.06 0.00 0.01 0.00 -0.02 0.00 0.01 20 1 -0.04 0.00 -0.02 0.04 0.01 -0.01 0.08 0.01 -0.12 21 1 -0.04 0.00 -0.02 -0.04 0.01 0.01 0.08 -0.01 -0.12 22 8 -0.06 0.02 -0.07 0.03 0.01 -0.03 0.03 -0.02 0.03 23 8 -0.06 -0.02 -0.07 -0.03 0.01 0.03 0.03 0.02 0.03 10 11 12 A A A Frequencies -- 390.6240 446.5837 500.8196 Red. masses -- 11.0329 7.0432 2.1241 Frc consts -- 0.9919 0.8276 0.3139 IR Inten -- 19.5824 0.0297 0.0484 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.05 0.10 -0.01 -0.05 0.08 -0.03 -0.07 2 6 -0.06 0.00 0.06 -0.04 0.00 0.06 -0.13 0.02 0.13 3 6 -0.06 0.00 0.06 0.04 0.00 -0.06 0.13 0.02 -0.13 4 6 0.04 0.01 -0.05 -0.10 -0.01 0.05 -0.08 -0.03 0.07 5 1 0.12 -0.03 -0.10 0.02 0.01 -0.05 0.10 -0.03 -0.08 6 1 -0.15 0.00 0.13 -0.14 0.04 0.18 -0.42 0.06 0.40 7 1 -0.15 0.00 0.13 0.14 0.04 -0.18 0.42 0.06 -0.40 8 1 0.12 0.03 -0.10 -0.02 0.01 0.05 -0.10 -0.03 0.08 9 6 -0.03 0.00 -0.02 -0.05 0.07 0.00 0.02 0.00 0.02 10 1 -0.10 0.01 -0.08 -0.04 0.14 0.04 0.17 -0.01 0.16 11 1 -0.06 -0.01 0.05 -0.05 0.03 -0.05 0.08 0.04 -0.11 12 6 -0.03 0.00 -0.02 0.05 0.07 0.00 -0.02 0.00 -0.02 13 1 -0.06 0.01 0.05 0.05 0.03 0.05 -0.08 0.04 0.11 14 1 -0.10 -0.01 -0.08 0.04 0.14 -0.04 -0.17 -0.01 -0.16 15 6 0.13 -0.01 0.12 -0.14 -0.07 0.26 0.01 0.02 -0.04 16 6 0.16 -0.02 0.10 -0.21 0.02 0.29 0.00 -0.01 -0.04 17 6 0.16 0.02 0.10 0.21 0.02 -0.29 0.00 -0.01 0.04 18 6 0.13 0.01 0.12 0.14 -0.07 -0.26 -0.01 0.02 0.04 19 8 0.24 0.00 0.16 0.00 -0.06 0.00 0.00 0.02 0.00 20 1 0.20 0.02 0.12 -0.10 0.17 0.34 0.02 -0.07 -0.09 21 1 0.20 -0.02 0.12 0.10 0.17 -0.34 -0.02 -0.07 0.09 22 8 -0.31 0.28 -0.25 -0.02 0.01 -0.15 0.02 -0.01 0.03 23 8 -0.31 -0.28 -0.25 0.02 0.01 0.15 -0.02 -0.01 -0.03 13 14 15 A A A Frequencies -- 554.9184 581.9345 601.5159 Red. masses -- 6.2298 5.5740 5.5635 Frc consts -- 1.1303 1.1121 1.1860 IR Inten -- 17.4606 0.4700 1.3401 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 -0.10 0.07 -0.12 0.03 0.31 -0.04 2 6 0.05 -0.02 0.00 -0.12 0.18 -0.16 0.14 0.02 0.16 3 6 -0.05 -0.02 0.00 0.12 0.18 0.16 0.14 -0.02 0.16 4 6 -0.01 0.00 -0.03 0.10 0.07 0.12 0.03 -0.31 -0.04 5 1 0.01 -0.01 -0.02 0.01 0.07 0.10 0.03 0.30 -0.06 6 1 0.15 0.00 -0.08 -0.19 0.03 -0.21 -0.03 -0.19 0.13 7 1 -0.15 0.00 0.08 0.19 0.03 0.21 -0.03 0.19 0.13 8 1 -0.01 -0.01 0.02 -0.01 0.07 -0.10 0.03 -0.30 -0.06 9 6 -0.02 0.05 -0.05 0.05 -0.21 0.21 -0.05 -0.03 -0.18 10 1 -0.05 0.05 -0.07 -0.01 -0.14 0.19 -0.22 0.13 -0.24 11 1 -0.03 0.02 -0.04 0.02 -0.19 0.32 -0.12 0.02 0.08 12 6 0.02 0.05 0.05 -0.05 -0.21 -0.21 -0.05 0.03 -0.18 13 1 0.03 0.02 0.04 -0.02 -0.19 -0.32 -0.12 -0.02 0.08 14 1 0.05 0.05 0.07 0.01 -0.14 -0.19 -0.22 -0.13 -0.24 15 6 -0.23 0.13 -0.06 -0.07 0.01 0.03 -0.09 0.00 0.09 16 6 -0.19 -0.14 -0.01 -0.05 -0.01 0.02 -0.04 -0.01 0.04 17 6 0.19 -0.14 0.01 0.06 -0.01 -0.02 -0.04 0.01 0.04 18 6 0.23 0.13 0.06 0.07 0.01 -0.03 -0.09 0.00 0.09 19 8 0.00 0.20 0.00 0.00 0.02 0.00 0.02 0.00 -0.07 20 1 -0.35 -0.34 -0.10 -0.04 -0.03 0.00 -0.03 0.00 0.04 21 1 0.35 -0.34 0.10 0.04 -0.03 0.00 -0.03 0.00 0.04 22 8 0.18 -0.10 0.10 0.02 -0.02 0.00 0.02 -0.01 -0.02 23 8 -0.18 -0.10 -0.10 -0.02 -0.02 0.00 0.02 0.01 -0.02 16 17 18 A A A Frequencies -- 674.2357 698.0984 734.5301 Red. masses -- 6.7828 12.1765 6.0651 Frc consts -- 1.8167 3.4963 1.9280 IR Inten -- 9.2666 0.8753 4.8157 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.13 -0.02 -0.01 -0.02 0.00 -0.04 0.00 0.02 2 6 -0.05 0.01 -0.03 -0.01 0.00 0.00 -0.01 0.00 0.01 3 6 -0.05 -0.01 -0.03 -0.01 0.00 0.00 0.01 0.00 -0.01 4 6 0.02 0.13 -0.02 -0.01 0.02 0.00 0.04 0.00 -0.02 5 1 0.23 -0.17 -0.13 -0.01 -0.02 -0.01 0.12 -0.04 -0.10 6 1 0.07 0.06 -0.07 -0.02 0.01 0.01 -0.03 0.00 0.03 7 1 0.07 -0.06 -0.07 -0.02 -0.01 0.01 0.03 0.00 -0.03 8 1 0.23 0.17 -0.13 -0.01 0.02 -0.01 -0.12 -0.04 0.10 9 6 0.06 0.01 0.04 0.00 0.00 0.01 -0.01 0.00 -0.01 10 1 -0.05 0.02 -0.04 0.01 0.00 0.01 -0.04 0.00 -0.04 11 1 -0.02 -0.09 0.14 0.00 0.00 0.00 -0.01 -0.01 -0.01 12 6 0.06 -0.01 0.04 0.00 0.00 0.01 0.01 0.00 0.01 13 1 -0.02 0.09 0.14 0.00 0.00 0.00 0.01 -0.01 0.01 14 1 -0.05 -0.02 -0.04 0.01 0.00 0.01 0.04 0.00 0.04 15 6 -0.27 -0.03 0.33 -0.05 0.39 0.04 -0.09 0.06 0.30 16 6 0.05 -0.03 -0.09 0.11 0.03 0.05 0.23 -0.20 -0.07 17 6 0.05 0.03 -0.09 0.11 -0.03 0.05 -0.23 -0.20 0.07 18 6 -0.27 0.03 0.33 -0.05 -0.39 0.04 0.09 0.06 -0.30 19 8 0.13 0.00 -0.16 -0.31 0.00 -0.27 0.00 0.03 0.00 20 1 0.29 0.08 -0.12 -0.01 -0.25 -0.13 0.42 -0.22 -0.16 21 1 0.29 -0.08 -0.12 -0.01 0.25 -0.13 -0.42 -0.22 0.16 22 8 0.05 -0.05 -0.08 0.13 0.37 0.07 0.09 0.11 -0.02 23 8 0.05 0.05 -0.08 0.13 -0.37 0.07 -0.09 0.11 0.02 19 20 21 A A A Frequencies -- 771.5508 802.3558 819.7873 Red. masses -- 5.8262 1.1456 1.2140 Frc consts -- 2.0434 0.4345 0.4807 IR Inten -- 7.5775 72.0865 0.3744 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 0.01 -0.01 -0.01 0.01 0.03 0.00 2 6 0.04 -0.03 0.02 -0.04 0.01 0.05 0.01 -0.01 0.01 3 6 -0.04 -0.03 -0.02 -0.04 -0.01 0.05 0.01 0.01 0.01 4 6 -0.02 0.03 0.00 0.01 0.01 -0.01 0.01 -0.03 0.00 5 1 -0.19 0.06 0.10 0.40 -0.09 -0.26 0.03 0.03 -0.01 6 1 -0.01 -0.01 0.07 0.33 -0.06 -0.32 -0.05 -0.03 0.04 7 1 0.01 -0.01 -0.07 0.33 0.06 -0.32 -0.05 0.03 0.04 8 1 0.19 0.06 -0.10 0.40 0.09 -0.26 0.03 -0.03 -0.01 9 6 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 -0.08 0.00 0.02 10 1 0.05 -0.02 0.06 0.06 -0.03 0.03 0.32 -0.26 0.24 11 1 0.01 -0.03 -0.10 0.03 0.04 -0.08 0.15 0.27 -0.31 12 6 0.02 -0.01 0.00 -0.01 0.01 -0.02 -0.08 0.00 0.02 13 1 -0.01 -0.03 0.10 0.03 -0.04 -0.08 0.15 -0.27 -0.31 14 1 -0.05 -0.02 -0.06 0.06 0.03 0.03 0.32 0.26 0.24 15 6 -0.25 -0.05 0.08 0.01 0.00 -0.01 -0.01 0.00 0.01 16 6 0.02 0.24 -0.23 -0.02 -0.01 0.03 0.01 0.01 -0.02 17 6 -0.02 0.24 0.23 -0.02 0.01 0.03 0.01 -0.01 -0.02 18 6 0.25 -0.05 -0.08 0.01 0.00 -0.01 -0.01 0.00 0.01 19 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 20 1 0.24 0.22 -0.34 -0.14 0.00 0.09 0.22 -0.04 -0.16 21 1 -0.24 0.22 0.34 -0.14 0.00 0.09 0.22 0.04 -0.16 22 8 -0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 877.5982 891.9287 971.0792 Red. masses -- 1.5091 1.1532 1.4850 Frc consts -- 0.6848 0.5405 0.8251 IR Inten -- 1.2854 13.6374 1.0179 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.08 0.01 -0.01 0.02 0.01 -0.01 0.05 0.01 2 6 -0.08 0.04 -0.02 -0.05 -0.01 0.04 0.00 -0.03 0.09 3 6 0.08 0.04 0.02 -0.05 0.01 0.04 0.00 -0.03 -0.09 4 6 0.03 -0.08 -0.01 -0.01 -0.02 0.01 0.01 0.05 -0.01 5 1 0.51 -0.18 -0.28 -0.24 0.06 0.09 0.18 0.01 -0.15 6 1 0.05 0.01 -0.15 0.29 -0.06 -0.28 0.25 -0.03 -0.13 7 1 -0.05 0.01 0.15 0.29 0.06 -0.28 -0.25 -0.03 0.13 8 1 -0.51 -0.18 0.28 -0.24 -0.06 0.09 -0.18 0.01 0.15 9 6 0.03 0.02 -0.06 0.02 -0.01 0.00 -0.02 -0.02 0.07 10 1 -0.14 0.03 -0.19 -0.06 0.09 -0.02 0.11 0.00 0.18 11 1 -0.03 0.03 0.11 -0.04 -0.08 0.07 0.02 -0.02 -0.05 12 6 -0.03 0.02 0.06 0.02 0.01 0.00 0.02 -0.02 -0.07 13 1 0.03 0.03 -0.11 -0.04 0.08 0.07 -0.02 -0.02 0.05 14 1 0.14 0.03 0.19 -0.06 -0.09 -0.02 -0.11 0.00 -0.18 15 6 -0.02 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.01 16 6 0.00 0.04 -0.02 0.00 0.02 -0.01 0.06 -0.01 -0.02 17 6 0.00 0.04 0.02 0.00 -0.02 -0.01 -0.06 -0.01 0.02 18 6 0.02 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 20 1 -0.02 0.07 0.02 0.38 -0.09 -0.28 -0.41 0.16 0.32 21 1 0.02 0.07 -0.02 0.38 0.09 -0.28 0.41 0.16 -0.32 22 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 976.7603 984.8464 996.8648 Red. masses -- 1.3221 1.4603 2.0541 Frc consts -- 0.7432 0.8345 1.2027 IR Inten -- 0.0539 2.7332 0.1074 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 0.03 0.01 -0.01 -0.01 -0.02 0.14 0.01 2 6 0.02 0.00 -0.05 -0.10 0.01 0.09 0.07 -0.07 0.07 3 6 0.02 -0.01 -0.05 0.10 0.01 -0.09 -0.07 -0.07 -0.07 4 6 -0.07 -0.04 0.03 -0.01 -0.01 0.01 0.02 0.14 -0.01 5 1 0.37 -0.05 -0.28 -0.15 0.03 0.07 0.34 0.05 -0.28 6 1 -0.20 0.00 0.13 0.41 -0.04 -0.39 -0.02 -0.11 0.11 7 1 -0.20 0.00 0.14 -0.41 -0.04 0.39 0.02 -0.11 -0.11 8 1 0.37 0.05 -0.28 0.15 0.03 -0.07 -0.34 0.05 0.28 9 6 0.03 -0.03 0.03 -0.01 0.00 0.00 0.06 -0.05 0.03 10 1 -0.03 0.15 0.06 0.03 -0.01 0.04 -0.08 -0.14 -0.13 11 1 -0.04 -0.17 0.05 0.00 0.00 -0.04 -0.02 -0.11 0.18 12 6 0.03 0.03 0.03 0.01 0.00 0.00 -0.06 -0.05 -0.03 13 1 -0.04 0.17 0.05 0.00 0.00 0.04 0.02 -0.11 -0.18 14 1 -0.03 -0.15 0.06 -0.03 0.00 -0.04 0.08 -0.14 0.13 15 6 0.01 0.00 -0.02 0.02 0.00 0.00 0.01 0.00 -0.01 16 6 -0.01 0.00 0.03 -0.04 0.00 0.01 -0.05 0.01 0.04 17 6 -0.01 0.00 0.03 0.04 0.00 -0.01 0.05 0.01 -0.04 18 6 0.01 0.00 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.01 19 8 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 0.26 -0.17 -0.23 0.24 -0.13 -0.22 0.28 -0.11 -0.22 21 1 0.26 0.17 -0.23 -0.24 -0.13 0.22 -0.29 -0.11 0.22 22 8 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1059.1496 1063.8650 1068.9963 Red. masses -- 1.6384 2.0730 2.1178 Frc consts -- 1.0829 1.3824 1.4259 IR Inten -- 0.0553 1.9138 19.0226 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 -0.03 -0.01 -0.06 0.07 0.01 -0.02 0.00 2 6 0.02 0.00 0.05 0.01 0.02 0.02 0.00 0.00 0.02 3 6 -0.02 0.00 -0.05 0.01 -0.02 0.02 0.00 0.00 -0.02 4 6 -0.06 -0.03 0.03 -0.01 0.06 0.07 -0.01 -0.02 0.00 5 1 -0.17 0.03 0.17 0.30 -0.08 0.41 -0.06 0.00 0.06 6 1 0.13 0.15 0.07 0.06 0.16 0.09 0.08 0.08 0.02 7 1 -0.13 0.15 -0.07 0.06 -0.16 0.09 -0.08 0.08 -0.02 8 1 0.16 0.03 -0.17 0.30 0.08 0.41 0.06 0.00 -0.06 9 6 0.13 0.00 0.02 -0.03 0.14 -0.12 0.03 0.00 0.02 10 1 -0.21 0.04 -0.24 -0.04 0.18 -0.08 -0.03 0.04 -0.02 11 1 0.01 0.11 0.45 -0.01 0.18 -0.08 0.01 0.07 0.14 12 6 -0.13 0.00 -0.02 -0.03 -0.14 -0.12 -0.03 0.00 -0.02 13 1 -0.01 0.11 -0.45 -0.01 -0.18 -0.08 -0.01 0.07 -0.14 14 1 0.21 0.05 0.24 -0.04 -0.18 -0.08 0.03 0.03 0.02 15 6 0.00 0.00 0.03 0.00 -0.01 -0.01 -0.03 -0.03 -0.05 16 6 0.00 0.00 -0.04 0.01 -0.01 0.03 0.08 -0.03 0.08 17 6 0.00 0.00 0.04 0.01 0.01 0.04 -0.08 -0.03 -0.08 18 6 0.00 0.00 -0.02 0.00 0.01 -0.01 0.03 -0.03 0.05 19 8 0.00 -0.03 0.00 -0.01 0.00 -0.01 0.00 0.18 0.00 20 1 -0.22 -0.03 0.04 0.12 -0.17 -0.15 0.46 0.38 0.23 21 1 0.22 -0.03 -0.04 0.12 0.17 -0.15 -0.46 0.38 -0.23 22 8 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.07 0.00 23 8 0.00 0.01 0.00 -0.01 0.02 0.00 0.01 -0.07 0.00 31 32 33 A A A Frequencies -- 1095.9782 1099.5952 1101.8561 Red. masses -- 1.1726 5.1540 1.6993 Frc consts -- 0.8299 3.6716 1.2156 IR Inten -- 3.2193 2.8534 9.3834 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 0.01 -0.02 -0.02 0.06 0.08 -0.08 2 6 0.00 0.00 -0.01 0.00 0.00 0.02 -0.05 0.00 -0.01 3 6 0.00 0.00 -0.01 0.00 0.00 0.02 0.05 0.00 0.01 4 6 -0.01 -0.01 0.02 0.01 0.02 -0.02 -0.06 0.08 0.08 5 1 0.13 -0.01 0.04 -0.15 0.00 -0.09 -0.15 0.11 -0.02 6 1 -0.01 0.00 0.01 0.01 -0.03 -0.02 -0.15 -0.36 -0.20 7 1 -0.01 0.00 0.01 0.02 0.03 -0.02 0.15 -0.36 0.20 8 1 0.13 0.01 0.04 -0.15 0.00 -0.09 0.15 0.11 0.02 9 6 0.00 0.02 -0.01 0.00 -0.02 0.01 0.02 -0.01 -0.10 10 1 0.01 0.11 0.04 0.00 -0.10 -0.04 -0.12 -0.17 -0.27 11 1 -0.02 -0.03 -0.03 0.01 0.00 0.01 -0.07 -0.26 -0.12 12 6 0.00 -0.02 -0.01 0.00 0.02 0.01 -0.02 -0.01 0.10 13 1 -0.02 0.03 -0.03 0.01 0.00 0.01 0.07 -0.26 0.12 14 1 0.01 -0.11 0.04 0.00 0.10 -0.04 0.12 -0.17 0.27 15 6 0.03 0.00 0.00 -0.01 -0.07 -0.04 0.00 -0.01 0.00 16 6 -0.05 0.03 -0.03 0.23 -0.01 0.20 0.03 -0.02 -0.01 17 6 -0.05 -0.03 -0.03 0.23 0.01 0.20 -0.04 -0.02 0.01 18 6 0.03 0.00 0.00 -0.01 0.07 -0.04 0.00 -0.01 0.00 19 8 -0.02 0.00 -0.01 -0.23 0.00 -0.17 0.00 0.03 0.00 20 1 0.32 0.56 0.22 0.36 0.22 0.33 -0.11 0.09 0.14 21 1 0.32 -0.56 0.22 0.36 -0.22 0.33 0.11 0.09 -0.14 22 8 0.01 0.03 0.01 -0.06 -0.13 -0.04 0.00 -0.01 0.00 23 8 0.01 -0.03 0.01 -0.06 0.13 -0.04 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1160.6208 1167.4965 1182.3607 Red. masses -- 1.1602 1.1564 1.2248 Frc consts -- 0.9208 0.9287 1.0088 IR Inten -- 1.3461 3.2304 0.6742 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.01 -0.01 0.00 0.01 -0.02 -0.04 0.04 2 6 0.03 -0.03 0.03 0.00 -0.01 0.00 0.04 -0.02 0.03 3 6 0.03 0.03 0.03 0.00 -0.01 0.00 0.04 0.02 0.03 4 6 0.03 0.03 -0.01 0.01 0.00 -0.01 -0.02 0.04 0.04 5 1 -0.12 -0.02 -0.08 0.06 0.00 0.12 -0.20 -0.05 -0.38 6 1 0.03 -0.01 0.04 -0.01 -0.03 -0.01 0.21 0.41 0.22 7 1 0.03 0.01 0.04 0.01 -0.03 0.01 0.21 -0.41 0.22 8 1 -0.12 0.02 -0.08 -0.06 0.00 -0.12 -0.20 0.05 -0.38 9 6 -0.05 0.00 -0.02 0.08 0.00 -0.02 -0.01 -0.02 -0.05 10 1 0.09 0.38 0.29 0.02 0.51 0.17 -0.05 -0.10 -0.12 11 1 -0.09 -0.35 -0.30 -0.07 -0.41 -0.08 0.02 0.08 -0.01 12 6 -0.05 0.00 -0.02 -0.08 0.00 0.02 -0.01 0.02 -0.05 13 1 -0.09 0.35 -0.30 0.07 -0.41 0.08 0.02 -0.08 -0.01 14 1 0.09 -0.39 0.29 -0.01 0.51 -0.17 -0.05 0.10 -0.12 15 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 16 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 17 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 18 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 20 1 -0.09 -0.03 0.01 0.02 0.00 -0.01 0.08 0.03 -0.02 21 1 -0.09 0.03 0.01 -0.02 0.00 0.01 0.08 -0.03 -0.02 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1198.7029 1203.0973 1208.2770 Red. masses -- 1.4759 1.5016 2.0304 Frc consts -- 1.2495 1.2805 1.7465 IR Inten -- 91.8023 0.8591 162.9645 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 0.03 0.09 -0.02 -0.02 -0.01 -0.01 2 6 0.00 -0.02 0.01 -0.07 0.05 -0.04 0.00 0.01 -0.01 3 6 0.00 -0.02 -0.01 -0.07 -0.05 -0.04 0.00 0.01 0.01 4 6 -0.01 0.01 -0.02 0.03 -0.09 -0.02 0.02 -0.01 0.01 5 1 0.31 0.01 0.47 0.11 0.10 0.22 -0.25 -0.01 -0.42 6 1 -0.11 -0.27 -0.09 0.21 0.55 0.10 0.10 0.26 0.09 7 1 0.11 -0.27 0.09 0.21 -0.55 0.10 -0.10 0.25 -0.09 8 1 -0.31 0.01 -0.47 0.11 -0.10 0.22 0.25 -0.01 0.42 9 6 -0.01 0.01 0.01 0.00 -0.04 0.03 0.01 -0.01 -0.01 10 1 0.01 0.04 0.04 0.07 0.10 0.15 0.01 0.02 0.01 11 1 0.03 0.18 0.06 -0.01 -0.06 0.04 -0.04 -0.19 -0.07 12 6 0.01 0.01 -0.01 0.00 0.04 0.03 -0.01 -0.01 0.01 13 1 -0.03 0.18 -0.06 -0.01 0.06 0.04 0.04 -0.19 0.07 14 1 -0.01 0.04 -0.04 0.07 -0.10 0.15 -0.01 0.02 -0.01 15 6 0.05 -0.07 0.05 0.00 0.00 0.00 0.08 -0.10 0.07 16 6 -0.01 0.02 -0.02 0.02 0.01 0.00 -0.01 0.03 -0.02 17 6 0.01 0.02 0.02 0.02 -0.01 0.00 0.01 0.03 0.02 18 6 -0.05 -0.07 -0.05 0.00 0.00 0.00 -0.08 -0.10 -0.07 19 8 0.00 0.12 0.00 0.00 0.00 -0.01 0.00 0.18 0.00 20 1 -0.11 -0.12 -0.08 -0.07 -0.01 0.03 -0.21 -0.21 -0.11 21 1 0.11 -0.12 0.08 -0.07 0.01 0.03 0.21 -0.21 0.11 22 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 23 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 40 41 42 A A A Frequencies -- 1242.7592 1303.9993 1335.8893 Red. masses -- 1.1072 2.6348 1.3208 Frc consts -- 1.0075 2.6397 1.3887 IR Inten -- 3.2021 0.0548 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 -0.01 0.01 0.00 -0.04 0.02 -0.07 2 6 -0.02 -0.01 -0.02 0.00 -0.01 0.00 -0.03 -0.06 -0.02 3 6 -0.02 0.01 -0.02 0.00 -0.01 0.00 0.03 -0.06 0.02 4 6 0.01 -0.02 0.00 0.01 0.01 0.00 0.04 0.02 0.07 5 1 -0.12 0.01 -0.23 0.03 0.00 0.00 0.20 0.02 0.31 6 1 -0.03 -0.04 -0.04 0.03 0.07 0.02 0.18 0.39 0.14 7 1 -0.03 0.04 -0.04 -0.03 0.07 -0.02 -0.18 0.39 -0.14 8 1 -0.12 -0.01 -0.23 -0.03 0.00 0.00 -0.20 0.02 -0.31 9 6 0.00 0.05 0.00 0.00 0.01 0.00 -0.01 0.05 0.01 10 1 0.07 0.36 0.22 0.02 -0.03 0.00 -0.02 -0.22 -0.12 11 1 0.06 0.40 0.28 -0.01 -0.05 -0.02 -0.05 -0.23 -0.16 12 6 0.00 -0.05 0.00 0.00 0.01 0.00 0.01 0.05 -0.01 13 1 0.06 -0.40 0.28 0.01 -0.05 0.02 0.05 -0.23 0.16 14 1 0.07 -0.36 0.22 -0.02 -0.03 0.00 0.02 -0.22 0.12 15 6 0.00 0.00 0.00 0.07 -0.03 0.05 0.00 0.00 0.00 16 6 0.01 0.01 0.00 -0.17 -0.09 -0.16 0.01 0.00 0.01 17 6 0.01 -0.01 0.00 0.17 -0.09 0.16 -0.01 0.00 -0.01 18 6 0.00 0.00 0.00 -0.07 -0.03 -0.05 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 -0.05 0.00 0.02 0.21 0.57 0.21 -0.02 -0.03 0.00 21 1 -0.05 0.00 0.02 -0.21 0.57 -0.21 0.02 -0.03 0.00 22 8 0.00 0.00 0.00 0.02 0.05 0.02 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 0.05 -0.02 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.5527 1401.5551 1409.4349 Red. masses -- 8.1493 1.1166 3.5031 Frc consts -- 9.2976 1.2924 4.1001 IR Inten -- 220.4211 5.3866 1.5272 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 -0.02 0.02 0.01 0.09 -0.04 2 6 0.01 0.00 0.00 0.01 0.01 0.00 -0.02 0.03 -0.01 3 6 0.01 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.03 -0.01 4 6 -0.01 0.00 -0.01 0.00 -0.02 -0.02 0.01 -0.09 -0.04 5 1 -0.01 -0.01 -0.02 0.00 -0.02 0.01 -0.14 0.07 -0.35 6 1 0.00 0.00 0.02 -0.03 -0.06 -0.02 0.04 0.11 -0.01 7 1 0.00 0.00 0.02 0.03 -0.06 0.02 0.04 -0.11 -0.01 8 1 -0.01 0.01 -0.02 0.00 -0.02 -0.01 -0.14 -0.07 -0.35 9 6 0.00 0.02 -0.01 -0.01 0.06 -0.03 0.03 0.29 0.12 10 1 0.10 -0.08 0.05 0.35 -0.25 0.19 -0.07 -0.19 -0.19 11 1 -0.06 -0.04 0.13 -0.23 -0.24 0.39 -0.05 -0.27 -0.27 12 6 0.00 -0.02 -0.01 0.01 0.06 0.03 0.03 -0.29 0.12 13 1 -0.06 0.04 0.13 0.23 -0.24 -0.39 -0.05 0.27 -0.27 14 1 0.10 0.08 0.05 -0.35 -0.25 -0.19 -0.07 0.19 -0.18 15 6 0.33 -0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.33 0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.23 -0.25 -0.20 0.00 -0.01 0.00 -0.01 0.01 0.02 21 1 -0.23 0.25 -0.20 0.00 -0.01 0.00 -0.01 -0.01 0.02 22 8 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1415.2130 1442.4203 1470.7300 Red. masses -- 1.1211 2.2878 6.0535 Frc consts -- 1.3229 2.8045 7.7147 IR Inten -- 3.2403 2.8748 95.6369 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.02 -0.08 0.08 0.02 0.06 0.18 2 6 0.01 -0.01 0.01 0.03 0.05 0.02 -0.07 -0.15 -0.06 3 6 0.01 0.01 0.01 -0.03 0.05 -0.02 -0.07 0.15 -0.06 4 6 0.00 0.01 0.00 -0.02 -0.07 -0.08 0.02 -0.06 0.18 5 1 0.00 -0.01 -0.01 -0.05 -0.07 -0.02 0.13 0.01 -0.11 6 1 0.01 0.00 0.01 -0.11 -0.23 -0.07 0.01 -0.06 -0.06 7 1 0.01 0.00 0.01 0.11 -0.23 0.07 0.01 0.06 -0.06 8 1 0.00 0.01 -0.01 0.05 -0.07 0.02 0.13 -0.01 -0.11 9 6 -0.01 0.04 -0.05 0.05 0.10 0.17 0.00 0.01 -0.06 10 1 0.35 -0.25 0.19 -0.15 -0.28 -0.23 -0.04 -0.19 -0.17 11 1 -0.23 -0.24 0.40 0.02 -0.33 -0.32 -0.02 -0.11 -0.08 12 6 -0.01 -0.04 -0.05 -0.05 0.10 -0.17 0.00 -0.01 -0.06 13 1 -0.23 0.23 0.40 -0.02 -0.33 0.32 -0.02 0.11 -0.08 14 1 0.35 0.25 0.19 0.15 -0.28 0.23 -0.04 0.19 -0.17 15 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 -0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 -0.03 18 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 0.03 19 8 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 20 1 0.02 0.01 0.01 0.02 0.00 -0.01 -0.37 0.07 -0.07 21 1 0.02 -0.01 0.01 -0.02 0.00 0.01 -0.37 -0.07 -0.07 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 49 50 51 A A A Frequencies -- 1544.1547 1665.7102 1691.7629 Red. masses -- 4.5791 9.5868 8.3912 Frc consts -- 6.4330 15.6720 14.1498 IR Inten -- 1.9066 14.3361 17.1327 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.01 0.22 -0.11 -0.12 -0.16 0.26 0.13 0.31 2 6 -0.09 0.23 -0.08 0.14 0.44 0.12 -0.25 -0.19 -0.23 3 6 -0.09 -0.23 -0.08 0.14 -0.44 0.12 0.25 -0.19 0.23 4 6 0.17 -0.01 0.22 -0.11 0.12 -0.16 -0.26 0.13 -0.31 5 1 -0.25 0.05 -0.29 -0.10 -0.10 -0.08 -0.04 0.15 -0.13 6 1 -0.26 -0.15 -0.23 -0.08 0.02 0.00 0.02 0.31 -0.03 7 1 -0.26 0.15 -0.23 -0.08 -0.02 0.00 -0.02 0.31 0.03 8 1 -0.25 -0.05 -0.29 -0.10 0.10 -0.08 0.04 0.15 0.13 9 6 -0.03 -0.03 -0.08 0.00 -0.02 0.03 0.03 0.01 0.08 10 1 0.00 -0.08 -0.05 0.04 0.08 0.08 0.03 0.01 0.04 11 1 -0.03 -0.12 -0.13 -0.01 0.08 0.11 -0.01 0.05 0.15 12 6 -0.03 0.03 -0.08 0.00 0.02 0.03 -0.03 0.01 -0.08 13 1 -0.03 0.12 -0.13 -0.01 -0.08 0.11 0.01 0.05 -0.15 14 1 0.00 0.08 -0.05 0.04 -0.08 0.08 -0.03 0.01 -0.04 15 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 16 6 -0.01 -0.07 0.00 -0.01 0.33 0.03 0.01 0.00 -0.01 17 6 -0.01 0.07 0.00 -0.01 -0.33 0.03 -0.01 0.00 0.01 18 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 20 1 0.07 -0.02 0.01 -0.09 0.05 -0.18 0.01 0.00 0.00 21 1 0.07 0.02 0.01 -0.09 -0.05 -0.18 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6536 2176.0324 2980.7263 Red. masses -- 13.1566 12.8710 1.0869 Frc consts -- 34.1409 35.9080 5.6898 IR Inten -- 632.3550 202.3550 0.0431 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 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 -0.06 0.00 0.02 10 1 0.00 0.00 0.01 0.00 -0.01 0.00 0.34 0.18 -0.38 11 1 0.01 0.00 0.01 -0.01 -0.01 0.00 0.40 -0.16 0.14 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 13 1 -0.01 0.00 -0.01 -0.01 0.01 0.00 -0.40 -0.16 -0.14 14 1 0.00 0.00 -0.01 0.00 0.01 0.00 -0.34 0.18 0.38 15 6 0.26 0.49 0.19 0.23 0.53 0.17 0.00 0.00 0.00 16 6 -0.03 -0.04 -0.03 -0.05 0.01 -0.04 0.00 0.00 0.00 17 6 0.03 -0.04 0.03 -0.05 -0.01 -0.04 0.00 0.00 0.00 18 6 -0.26 0.49 -0.19 0.23 -0.53 0.17 0.00 0.00 0.00 19 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 20 1 0.00 0.02 0.03 -0.02 0.07 -0.04 0.00 0.00 0.00 21 1 0.00 0.02 -0.03 -0.02 -0.07 -0.04 0.00 0.00 0.00 22 8 -0.15 -0.34 -0.11 -0.14 -0.31 -0.10 0.00 0.00 0.00 23 8 0.15 -0.34 0.11 -0.14 0.31 -0.10 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.4012 3071.9376 3073.1744 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8138 5.8262 5.8520 IR Inten -- 17.1010 11.7124 4.7074 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 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 0.06 0.00 -0.02 -0.02 0.02 -0.03 -0.01 0.03 -0.03 10 1 -0.34 -0.19 0.39 -0.30 -0.13 0.30 -0.31 -0.14 0.31 11 1 -0.38 0.16 -0.14 0.50 -0.18 0.14 0.49 -0.18 0.13 12 6 0.06 0.00 -0.02 -0.02 -0.02 -0.03 0.01 0.03 0.03 13 1 -0.38 -0.16 -0.14 0.50 0.18 0.13 -0.49 -0.18 -0.13 14 1 -0.34 0.19 0.39 -0.30 0.13 0.30 0.31 -0.14 -0.31 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.2216 3166.3891 3186.6640 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3685 6.3682 6.4458 IR Inten -- 57.6778 4.6846 32.5416 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 0.01 0.00 2 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.03 0.03 -0.04 3 6 0.00 0.00 0.01 -0.01 0.00 -0.01 0.03 0.03 0.04 4 6 0.01 -0.06 0.00 -0.01 0.05 0.00 0.00 0.01 0.00 5 1 0.10 0.68 -0.07 0.10 0.69 -0.07 -0.02 -0.11 0.01 6 1 0.06 -0.06 0.07 0.08 -0.08 0.10 0.39 -0.35 0.46 7 1 -0.06 -0.06 -0.07 0.08 0.08 0.10 -0.39 -0.35 -0.46 8 1 -0.10 0.69 0.07 0.10 -0.67 -0.07 0.02 -0.11 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 0.00 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.01 0.01 0.01 -0.01 0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8649 3224.5155 3230.6121 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6197 6.6847 IR Inten -- 59.2424 46.3249 82.8260 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.02 -0.14 0.01 0.00 0.01 0.00 0.00 -0.02 0.00 6 1 0.38 -0.35 0.45 0.00 0.00 0.00 0.01 -0.01 0.01 7 1 0.38 0.35 0.45 0.00 0.00 0.00 0.01 0.01 0.01 8 1 -0.02 0.14 0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 17 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.02 -0.02 -0.24 0.41 -0.51 0.24 -0.42 0.52 21 1 -0.01 -0.02 -0.02 0.24 0.42 0.52 0.23 0.41 0.52 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.191802048.747892671.95506 X 1.00000 0.00000 0.00255 Y 0.00000 1.00000 0.00000 Z -0.00255 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04228 0.03242 Rotational constants (GHZ): 1.22009 0.88090 0.67544 1 imaginary frequencies ignored. Zero-point vibrational energy 486508.4 (Joules/Mol) 116.27831 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.53 178.22 200.32 241.00 314.98 (Kelvin) 337.79 371.01 517.18 562.02 642.53 720.57 798.40 837.27 865.45 970.07 1004.41 1056.82 1110.09 1154.41 1179.49 1262.67 1283.28 1397.16 1405.34 1416.97 1434.26 1523.88 1530.66 1538.05 1576.87 1582.07 1585.32 1669.87 1679.77 1701.15 1724.66 1730.99 1738.44 1788.05 1876.16 1922.04 2002.13 2016.52 2027.86 2036.17 2075.32 2116.05 2221.69 2396.58 2434.07 3019.49 3130.82 4288.59 4321.22 4419.83 4421.61 4554.04 4555.72 4584.89 4599.57 4639.35 4648.12 Zero-point correction= 0.185301 (Hartree/Particle) Thermal correction to Energy= 0.195302 Thermal correction to Enthalpy= 0.196246 Thermal correction to Gibbs Free Energy= 0.149538 Sum of electronic and zero-point Energies= 0.134881 Sum of electronic and thermal Energies= 0.144882 Sum of electronic and thermal Enthalpies= 0.145826 Sum of electronic and thermal Free Energies= 0.099118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.554 39.241 98.305 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.280 26.396 Vibration 1 0.597 1.973 4.430 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.814 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.749 1.676 Vibration 8 0.734 1.556 1.124 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.164974D-68 -68.782584 -158.377753 Total V=0 0.281776D+17 16.449904 37.877304 Vib (Bot) 0.173413D-82 -82.760918 -190.564055 Vib (Bot) 1 0.339405D+01 0.530719 1.222025 Vib (Bot) 2 0.164827D+01 0.217028 0.499725 Vib (Bot) 3 0.146077D+01 0.164581 0.378962 Vib (Bot) 4 0.120411D+01 0.080666 0.185740 Vib (Bot) 5 0.903931D+00 -0.043865 -0.101002 Vib (Bot) 6 0.837156D+00 -0.077193 -0.177745 Vib (Bot) 7 0.754029D+00 -0.122612 -0.282325 Vib (Bot) 8 0.510087D+00 -0.292356 -0.673175 Vib (Bot) 9 0.459396D+00 -0.337813 -0.777844 Vib (Bot) 10 0.385061D+00 -0.414471 -0.954354 Vib (Bot) 11 0.327930D+00 -0.484219 -1.114957 Vib (Bot) 12 0.281466D+00 -0.550574 -1.267743 Vib (Bot) 13 0.261347D+00 -0.582782 -1.341906 Vib (Bot) 14 0.247852D+00 -0.605808 -1.394924 Vib (V=0) 0.296190D+03 2.471571 5.691002 Vib (V=0) 1 0.393069D+01 0.594468 1.368814 Vib (V=0) 2 0.222244D+01 0.346829 0.798604 Vib (V=0) 3 0.204397D+01 0.310474 0.714894 Vib (V=0) 4 0.180379D+01 0.256187 0.589892 Vib (V=0) 5 0.153300D+01 0.185543 0.427228 Vib (V=0) 6 0.147511D+01 0.168823 0.388729 Vib (V=0) 7 0.140474D+01 0.147597 0.339854 Vib (V=0) 8 0.121427D+01 0.084317 0.194147 Vib (V=0) 9 0.117900D+01 0.071515 0.164669 Vib (V=0) 10 0.113109D+01 0.053496 0.123180 Vib (V=0) 11 0.109794D+01 0.040580 0.093440 Vib (V=0) 12 0.107378D+01 0.030915 0.071185 Vib (V=0) 13 0.106418D+01 0.027016 0.062207 Vib (V=0) 14 0.105806D+01 0.024510 0.056437 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101863D+07 6.008017 13.833972 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016147 -0.000002708 0.000017994 2 6 -0.000008225 -0.000000788 0.000004122 3 6 -0.000005341 -0.000000560 0.000006645 4 6 0.000002173 0.000005942 0.000001706 5 1 -0.000001407 -0.000002885 -0.000001982 6 1 -0.000000643 0.000000157 0.000000626 7 1 -0.000000564 -0.000000164 0.000000235 8 1 -0.000001127 0.000001450 -0.000000642 9 6 0.000002670 -0.000000434 -0.000009084 10 1 0.000000433 0.000000299 -0.000001015 11 1 -0.000001485 -0.000000459 -0.000001298 12 6 0.000000948 0.000003158 -0.000012638 13 1 0.000000015 -0.000000049 -0.000000787 14 1 -0.000000820 0.000000452 -0.000000136 15 6 -0.000000519 -0.000001355 0.000004646 16 6 -0.000017187 -0.000010428 -0.000011245 17 6 0.000001511 0.000007196 0.000000206 18 6 -0.000000881 -0.000000477 0.000009766 19 8 0.000008633 -0.000001040 -0.000004458 20 1 0.000002871 -0.000000010 0.000003868 21 1 -0.000001275 0.000000765 -0.000000303 22 8 0.000001444 -0.000001670 -0.000002975 23 8 0.000002630 0.000003607 -0.000003249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017994 RMS 0.000005316 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014565 RMS 0.000002561 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06893 0.00192 0.00419 0.00812 0.00833 Eigenvalues --- 0.01158 0.01209 0.01268 0.01802 0.01814 Eigenvalues --- 0.02283 0.02495 0.02720 0.03329 0.03389 Eigenvalues --- 0.03488 0.03513 0.03671 0.03787 0.03817 Eigenvalues --- 0.03883 0.04445 0.04966 0.04989 0.06275 Eigenvalues --- 0.06519 0.07151 0.07720 0.07986 0.08414 Eigenvalues --- 0.09241 0.11053 0.11084 0.11591 0.12011 Eigenvalues --- 0.13308 0.14381 0.16821 0.17316 0.25815 Eigenvalues --- 0.30816 0.31428 0.31613 0.32106 0.33624 Eigenvalues --- 0.34302 0.35234 0.35280 0.35700 0.36326 Eigenvalues --- 0.37294 0.38078 0.38879 0.39482 0.40227 Eigenvalues --- 0.40626 0.43482 0.50260 0.53255 0.60945 Eigenvalues --- 0.67507 1.17545 1.18485 Eigenvectors required to have negative eigenvalues: R11 R4 R20 D75 D77 1 0.56848 0.56821 -0.14908 -0.13628 0.13626 R7 R1 R5 D30 D3 1 -0.13101 -0.13098 0.12990 -0.11396 0.11394 Angle between quadratic step and forces= 74.97 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008858 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63498 0.00001 0.00000 0.00001 0.00001 2.63499 R2 2.08294 0.00000 0.00000 0.00001 0.00001 2.08295 R3 2.81520 0.00001 0.00000 0.00004 0.00004 2.81524 R4 4.10174 -0.00001 0.00000 -0.00029 -0.00029 4.10145 R5 2.63947 0.00000 0.00000 0.00002 0.00002 2.63950 R6 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R7 2.63501 0.00001 0.00000 -0.00002 -0.00002 2.63499 R8 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R9 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R10 2.81524 0.00001 0.00000 0.00000 0.00000 2.81524 R11 4.10100 0.00000 0.00000 0.00045 0.00045 4.10145 R12 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R13 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R14 2.87632 0.00000 0.00000 0.00000 0.00000 2.87632 R15 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R16 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R17 2.81224 0.00000 0.00000 0.00003 0.00003 2.81227 R18 2.66383 0.00000 0.00000 -0.00001 -0.00001 2.66382 R19 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R20 2.66473 0.00001 0.00000 -0.00001 -0.00001 2.66472 R21 2.06466 0.00000 0.00000 0.00001 0.00001 2.06467 R22 2.81230 0.00000 0.00000 -0.00003 -0.00003 2.81227 R23 2.06468 0.00000 0.00000 -0.00001 -0.00001 2.06467 R24 2.66380 0.00001 0.00000 0.00002 0.00002 2.66382 R25 2.30647 0.00001 0.00000 0.00000 0.00000 2.30648 A1 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A2 2.08910 0.00000 0.00000 -0.00003 -0.00003 2.08907 A3 1.61847 0.00000 0.00000 0.00005 0.00005 1.61852 A4 2.02212 0.00000 0.00000 -0.00003 -0.00003 2.02209 A5 1.70260 0.00000 0.00000 0.00003 0.00003 1.70263 A6 1.74176 0.00000 0.00000 0.00008 0.00008 1.74184 A7 2.06153 0.00000 0.00000 -0.00001 -0.00001 2.06152 A8 2.10778 0.00000 0.00000 0.00001 0.00001 2.10780 A9 2.10129 0.00000 0.00000 -0.00001 -0.00001 2.10129 A10 2.06150 0.00000 0.00000 0.00002 0.00002 2.06152 A11 2.10130 0.00000 0.00000 -0.00002 -0.00002 2.10129 A12 2.10779 0.00000 0.00000 0.00000 0.00000 2.10780 A13 2.10281 0.00000 0.00000 0.00001 0.00001 2.10281 A14 2.08901 0.00000 0.00000 0.00006 0.00006 2.08907 A15 1.61862 0.00000 0.00000 -0.00009 -0.00009 1.61852 A16 2.02208 0.00000 0.00000 0.00001 0.00001 2.02209 A17 1.70262 0.00000 0.00000 0.00002 0.00002 1.70263 A18 1.74193 0.00000 0.00000 -0.00010 -0.00010 1.74184 A19 1.87299 0.00000 0.00000 0.00001 0.00001 1.87300 A20 1.92416 0.00000 0.00000 -0.00001 -0.00001 1.92416 A21 1.98126 0.00000 0.00000 0.00000 0.00000 1.98125 A22 1.85504 0.00000 0.00000 -0.00001 -0.00001 1.85503 A23 1.90513 0.00000 0.00000 0.00000 0.00000 1.90514 A24 1.92030 0.00000 0.00000 0.00000 0.00000 1.92031 A25 1.98125 0.00000 0.00000 0.00001 0.00001 1.98125 A26 1.92416 0.00000 0.00000 -0.00001 -0.00001 1.92416 A27 1.87301 0.00000 0.00000 -0.00001 -0.00001 1.87300 A28 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A29 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A30 1.85501 0.00000 0.00000 0.00002 0.00002 1.85503 A31 1.90329 0.00000 0.00000 0.00001 0.00001 1.90330 A32 2.35358 0.00000 0.00000 0.00000 0.00000 2.35357 A33 2.02632 0.00000 0.00000 0.00000 0.00000 2.02631 A34 1.73811 0.00000 0.00000 0.00005 0.00005 1.73816 A35 1.87510 0.00000 0.00000 0.00006 0.00006 1.87516 A36 1.56416 0.00000 0.00000 0.00007 0.00007 1.56423 A37 1.86728 0.00000 0.00000 -0.00002 -0.00002 1.86726 A38 2.10159 0.00000 0.00000 -0.00004 -0.00004 2.10155 A39 2.19881 0.00000 0.00000 -0.00003 -0.00003 2.19878 A40 1.87523 0.00000 0.00000 -0.00007 -0.00007 1.87516 A41 1.73810 0.00000 0.00000 0.00006 0.00006 1.73816 A42 1.56438 0.00000 0.00000 -0.00016 -0.00016 1.56423 A43 1.86724 0.00000 0.00000 0.00002 0.00002 1.86726 A44 2.19873 0.00000 0.00000 0.00005 0.00005 2.19878 A45 2.10153 0.00000 0.00000 0.00003 0.00003 2.10155 A46 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A47 2.35355 0.00000 0.00000 0.00002 0.00002 2.35357 A48 2.02634 0.00000 0.00000 -0.00002 -0.00002 2.02631 A49 1.88352 0.00000 0.00000 -0.00001 -0.00001 1.88351 D1 2.94891 0.00000 0.00000 0.00013 0.00013 2.94904 D2 -0.02358 0.00000 0.00000 0.00016 0.00016 -0.02342 D3 -0.59962 0.00000 0.00000 -0.00005 -0.00005 -0.59968 D4 2.71107 0.00000 0.00000 -0.00003 -0.00003 2.71104 D5 1.19636 0.00000 0.00000 0.00006 0.00006 1.19642 D6 -1.77613 0.00000 0.00000 0.00009 0.00009 -1.77605 D7 0.57371 0.00000 0.00000 0.00014 0.00014 0.57385 D8 2.73716 0.00000 0.00000 0.00014 0.00014 2.73730 D9 -1.53289 0.00000 0.00000 0.00015 0.00015 -1.53274 D10 -2.95666 0.00000 0.00000 -0.00003 -0.00003 -2.95669 D11 -0.79321 0.00000 0.00000 -0.00003 -0.00003 -0.79324 D12 1.21993 0.00000 0.00000 -0.00002 -0.00002 1.21990 D13 -1.15184 0.00000 0.00000 0.00004 0.00004 -1.15180 D14 1.01161 0.00000 0.00000 0.00004 0.00004 1.01165 D15 3.02474 0.00000 0.00000 0.00005 0.00005 3.02479 D16 -2.97911 0.00000 0.00000 0.00001 0.00001 -2.97911 D17 -1.03618 0.00000 0.00000 0.00003 0.00003 -1.03615 D18 1.19544 0.00000 0.00000 0.00003 0.00003 1.19547 D19 1.18804 0.00000 0.00000 -0.00001 -0.00001 1.18804 D20 3.13098 0.00000 0.00000 0.00001 0.00001 3.13099 D21 -0.92059 0.00000 0.00000 0.00002 0.00002 -0.92058 D22 -0.87133 0.00000 0.00000 0.00000 0.00000 -0.87134 D23 1.07160 0.00000 0.00000 0.00002 0.00002 1.07162 D24 -2.97997 0.00000 0.00000 0.00002 0.00002 -2.97995 D25 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D26 -2.97316 0.00000 0.00000 0.00004 0.00004 -2.97312 D27 2.97309 0.00000 0.00000 0.00003 0.00003 2.97312 D28 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D29 -2.94911 0.00000 0.00000 0.00007 0.00007 -2.94904 D30 0.59980 0.00000 0.00000 -0.00012 -0.00012 0.59968 D31 -1.19645 0.00000 0.00000 0.00004 0.00004 -1.19642 D32 0.02334 0.00000 0.00000 0.00008 0.00008 0.02342 D33 -2.71094 0.00000 0.00000 -0.00011 -0.00011 -2.71104 D34 1.77599 0.00000 0.00000 0.00005 0.00005 1.77605 D35 1.53253 0.00000 0.00000 0.00022 0.00022 1.53274 D36 -2.73750 0.00000 0.00000 0.00021 0.00021 -2.73730 D37 -0.57405 0.00000 0.00000 0.00021 0.00021 -0.57385 D38 -1.21994 0.00000 0.00000 0.00004 0.00004 -1.21990 D39 0.79321 0.00000 0.00000 0.00003 0.00003 0.79324 D40 2.95666 0.00000 0.00000 0.00003 0.00003 2.95669 D41 -3.02485 0.00000 0.00000 0.00006 0.00006 -3.02479 D42 -1.01170 0.00000 0.00000 0.00005 0.00005 -1.01165 D43 1.15175 0.00000 0.00000 0.00005 0.00005 1.15180 D44 1.03612 0.00000 0.00000 0.00004 0.00004 1.03615 D45 2.97904 0.00000 0.00000 0.00006 0.00006 2.97911 D46 -1.19553 0.00000 0.00000 0.00007 0.00007 -1.19547 D47 -3.13102 0.00000 0.00000 0.00003 0.00003 -3.13099 D48 -1.18809 0.00000 0.00000 0.00005 0.00005 -1.18804 D49 0.92052 0.00000 0.00000 0.00006 0.00006 0.92058 D50 -1.07163 0.00000 0.00000 0.00002 0.00002 -1.07162 D51 0.87129 0.00000 0.00000 0.00004 0.00004 0.87134 D52 2.97990 0.00000 0.00000 0.00004 0.00004 2.97995 D53 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D54 -2.16534 0.00000 0.00000 -0.00020 -0.00020 -2.16554 D55 2.08860 0.00000 0.00000 -0.00022 -0.00022 2.08838 D56 -2.08816 0.00000 0.00000 -0.00022 -0.00022 -2.08838 D57 2.02948 0.00000 0.00000 -0.00022 -0.00022 2.02927 D58 0.00023 0.00000 0.00000 -0.00024 -0.00024 0.00000 D59 2.16575 0.00000 0.00000 -0.00021 -0.00021 2.16554 D60 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D61 -2.02904 0.00000 0.00000 -0.00023 -0.00023 -2.02927 D62 1.93911 0.00000 0.00000 0.00013 0.00013 1.93924 D63 -0.00997 0.00000 0.00000 0.00004 0.00004 -0.00992 D64 -2.68181 0.00000 0.00000 0.00023 0.00023 -2.68159 D65 -1.20542 0.00000 0.00000 0.00015 0.00015 -1.20527 D66 3.12868 0.00000 0.00000 0.00006 0.00006 3.12875 D67 0.45684 0.00000 0.00000 0.00025 0.00025 0.45709 D68 0.01619 0.00000 0.00000 -0.00006 -0.00006 0.01613 D69 -3.12308 0.00000 0.00000 -0.00008 -0.00008 -3.12316 D70 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D71 -1.85297 0.00000 0.00000 -0.00008 -0.00008 -1.85306 D72 1.79244 0.00000 0.00000 -0.00028 -0.00028 1.79216 D73 1.85302 0.00000 0.00000 0.00004 0.00004 1.85306 D74 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D75 -2.63777 0.00000 0.00000 -0.00020 -0.00020 -2.63797 D76 -1.79200 0.00000 0.00000 -0.00016 -0.00016 -1.79216 D77 2.63818 0.00000 0.00000 -0.00021 -0.00021 2.63797 D78 0.00040 0.00000 0.00000 -0.00040 -0.00040 0.00000 D79 -1.93926 0.00000 0.00000 0.00001 0.00001 -1.93924 D80 1.20528 0.00000 0.00000 -0.00001 -0.00001 1.20527 D81 0.00995 0.00000 0.00000 -0.00003 -0.00003 0.00992 D82 -3.12870 0.00000 0.00000 -0.00005 -0.00005 -3.12875 D83 2.68143 0.00000 0.00000 0.00016 0.00016 2.68159 D84 -0.45722 0.00000 0.00000 0.00014 0.00014 -0.45709 D85 -0.01619 0.00000 0.00000 0.00006 0.00006 -0.01613 D86 3.12308 0.00000 0.00000 0.00008 0.00008 3.12316 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000337 0.001800 YES RMS Displacement 0.000089 0.001200 YES Predicted change in Energy=-5.525328D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 -DE/DX = 0.0 ! ! R2 R(1,5) 1.1022 -DE/DX = 0.0 ! ! R3 R(1,12) 1.4897 -DE/DX = 0.0 ! ! R4 R(1,16) 2.1705 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3967 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0995 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3944 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0995 -DE/DX = 0.0 ! ! R9 R(4,8) 1.1022 -DE/DX = 0.0 ! ! R10 R(4,9) 1.4898 -DE/DX = 0.0 ! ! R11 R(4,17) 2.1702 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1262 -DE/DX = 0.0 ! ! R13 R(9,11) 1.124 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5221 -DE/DX = 0.0 ! ! R15 R(12,13) 1.124 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1262 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4882 -DE/DX = 0.0 ! ! R18 R(15,19) 1.4096 -DE/DX = 0.0 ! ! R19 R(15,22) 1.2205 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4101 -DE/DX = 0.0 ! ! R21 R(16,20) 1.0926 -DE/DX = 0.0 ! ! R22 R(17,18) 1.4882 -DE/DX = 0.0 ! ! R23 R(17,21) 1.0926 -DE/DX = 0.0 ! ! R24 R(18,19) 1.4096 -DE/DX = 0.0 ! ! R25 R(18,23) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,5) 120.4822 -DE/DX = 0.0 ! ! A2 A(2,1,12) 119.6966 -DE/DX = 0.0 ! ! A3 A(2,1,16) 92.7316 -DE/DX = 0.0 ! ! A4 A(5,1,12) 115.8591 -DE/DX = 0.0 ! ! A5 A(5,1,16) 97.5519 -DE/DX = 0.0 ! ! A6 A(12,1,16) 99.7954 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.1169 -DE/DX = 0.0 ! ! A8 A(1,2,6) 120.7671 -DE/DX = 0.0 ! ! A9 A(3,2,6) 120.3953 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.1154 -DE/DX = 0.0 ! ! A11 A(2,3,7) 120.3958 -DE/DX = 0.0 ! ! A12 A(4,3,7) 120.7677 -DE/DX = 0.0 ! ! A13 A(3,4,8) 120.482 -DE/DX = 0.0 ! ! A14 A(3,4,9) 119.6916 -DE/DX = 0.0 ! ! A15 A(3,4,17) 92.7399 -DE/DX = 0.0 ! ! A16 A(8,4,9) 115.8569 -DE/DX = 0.0 ! ! A17 A(8,4,17) 97.5527 -DE/DX = 0.0 ! ! A18 A(9,4,17) 99.8053 -DE/DX = 0.0 ! ! A19 A(4,9,10) 107.3144 -DE/DX = 0.0 ! ! A20 A(4,9,11) 110.2463 -DE/DX = 0.0 ! ! A21 A(4,9,12) 113.5176 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.2859 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.1561 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.0253 -DE/DX = 0.0 ! ! A25 A(1,12,9) 113.517 -DE/DX = 0.0 ! ! A26 A(1,12,13) 110.2465 -DE/DX = 0.0 ! ! A27 A(1,12,14) 107.3157 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.0256 -DE/DX = 0.0 ! ! A29 A(9,12,14) 109.1565 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.2844 -DE/DX = 0.0 ! ! A31 A(16,15,19) 109.0506 -DE/DX = 0.0 ! ! A32 A(16,15,22) 134.8499 -DE/DX = 0.0 ! ! A33 A(19,15,22) 116.0993 -DE/DX = 0.0 ! ! A34 A(1,16,15) 99.5863 -DE/DX = 0.0 ! ! A35 A(1,16,17) 107.4352 -DE/DX = 0.0 ! ! A36 A(1,16,20) 89.6199 -DE/DX = 0.0 ! ! A37 A(15,16,17) 106.9872 -DE/DX = 0.0 ! ! A38 A(15,16,20) 120.4125 -DE/DX = 0.0 ! ! A39 A(17,16,20) 125.9828 -DE/DX = 0.0 ! ! A40 A(4,17,16) 107.4428 -DE/DX = 0.0 ! ! A41 A(4,17,18) 99.5858 -DE/DX = 0.0 ! ! A42 A(4,17,21) 89.6327 -DE/DX = 0.0 ! ! A43 A(16,17,18) 106.9851 -DE/DX = 0.0 ! ! A44 A(16,17,21) 125.9781 -DE/DX = 0.0 ! ! A45 A(18,17,21) 120.4085 -DE/DX = 0.0 ! ! A46 A(17,18,19) 109.0508 -DE/DX = 0.0 ! ! A47 A(17,18,23) 134.8484 -DE/DX = 0.0 ! ! A48 A(19,18,23) 116.1007 -DE/DX = 0.0 ! ! A49 A(15,19,18) 107.9176 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 168.9601 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) -1.3511 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.356 -DE/DX = 0.0 ! ! D4 D(12,1,2,6) 155.3328 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) 68.5462 -DE/DX = 0.0 ! ! D6 D(16,1,2,6) -101.765 -DE/DX = 0.0 ! ! D7 D(2,1,12,9) 32.871 -DE/DX = 0.0 ! ! D8 D(2,1,12,13) 156.8276 -DE/DX = 0.0 ! ! D9 D(2,1,12,14) -87.8282 -DE/DX = 0.0 ! ! D10 D(5,1,12,9) -169.404 -DE/DX = 0.0 ! ! D11 D(5,1,12,13) -45.4474 -DE/DX = 0.0 ! ! D12 D(5,1,12,14) 69.8967 -DE/DX = 0.0 ! ! D13 D(16,1,12,9) -65.9957 -DE/DX = 0.0 ! ! D14 D(16,1,12,13) 57.9609 -DE/DX = 0.0 ! ! D15 D(16,1,12,14) 173.305 -DE/DX = 0.0 ! ! D16 D(2,1,16,15) -170.6905 -DE/DX = 0.0 ! ! D17 D(2,1,16,17) -59.3688 -DE/DX = 0.0 ! ! D18 D(2,1,16,20) 68.4935 -DE/DX = 0.0 ! ! D19 D(5,1,16,15) 68.0699 -DE/DX = 0.0 ! ! D20 D(5,1,16,17) 179.3917 -DE/DX = 0.0 ! ! D21 D(5,1,16,20) -52.746 -DE/DX = 0.0 ! ! D22 D(12,1,16,15) -49.9237 -DE/DX = 0.0 ! ! D23 D(12,1,16,17) 61.3981 -DE/DX = 0.0 ! ! D24 D(12,1,16,20) -170.7397 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) -0.0032 -DE/DX = 0.0 ! ! D26 D(1,2,3,7) -170.3493 -DE/DX = 0.0 ! ! D27 D(6,2,3,4) 170.3454 -DE/DX = 0.0 ! ! D28 D(6,2,3,7) -0.0007 -DE/DX = 0.0 ! ! D29 D(2,3,4,8) -168.9716 -DE/DX = 0.0 ! ! D30 D(2,3,4,9) 34.366 -DE/DX = 0.0 ! ! D31 D(2,3,4,17) -68.5517 -DE/DX = 0.0 ! ! D32 D(7,3,4,8) 1.337 -DE/DX = 0.0 ! ! D33 D(7,3,4,9) -155.3253 -DE/DX = 0.0 ! ! D34 D(7,3,4,17) 101.7569 -DE/DX = 0.0 ! ! D35 D(3,4,9,10) 87.8074 -DE/DX = 0.0 ! ! D36 D(3,4,9,11) -156.8474 -DE/DX = 0.0 ! ! D37 D(3,4,9,12) -32.8909 -DE/DX = 0.0 ! ! D38 D(8,4,9,10) -69.8974 -DE/DX = 0.0 ! ! D39 D(8,4,9,11) 45.4478 -DE/DX = 0.0 ! ! D40 D(8,4,9,12) 169.4043 -DE/DX = 0.0 ! ! D41 D(17,4,9,10) -173.3113 -DE/DX = 0.0 ! ! D42 D(17,4,9,11) -57.9662 -DE/DX = 0.0 ! ! D43 D(17,4,9,12) 65.9904 -DE/DX = 0.0 ! ! D44 D(3,4,17,16) 59.3651 -DE/DX = 0.0 ! ! D45 D(3,4,17,18) 170.6867 -DE/DX = 0.0 ! ! D46 D(3,4,17,21) -68.499 -DE/DX = 0.0 ! ! D47 D(8,4,17,16) -179.394 -DE/DX = 0.0 ! ! D48 D(8,4,17,18) -68.0724 -DE/DX = 0.0 ! ! D49 D(8,4,17,21) 52.7419 -DE/DX = 0.0 ! ! D50 D(9,4,17,16) -61.4001 -DE/DX = 0.0 ! ! D51 D(9,4,17,18) 49.9215 -DE/DX = 0.0 ! ! D52 D(9,4,17,21) 170.7358 -DE/DX = 0.0 ! ! D53 D(4,9,12,1) 0.0119 -DE/DX = 0.0 ! ! D54 D(4,9,12,13) -124.0646 -DE/DX = 0.0 ! ! D55 D(4,9,12,14) 119.6681 -DE/DX = 0.0 ! ! D56 D(10,9,12,1) -119.6427 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 116.2807 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 0.0135 -DE/DX = 0.0 ! ! D59 D(11,9,12,1) 124.0885 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 0.012 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -116.2553 -DE/DX = 0.0 ! ! D62 D(19,15,16,1) 111.1031 -DE/DX = 0.0 ! ! D63 D(19,15,16,17) -0.5711 -DE/DX = 0.0 ! ! D64 D(19,15,16,20) -153.6565 -DE/DX = 0.0 ! ! D65 D(22,15,16,1) -69.0655 -DE/DX = 0.0 ! ! D66 D(22,15,16,17) 179.2603 -DE/DX = 0.0 ! ! D67 D(22,15,16,20) 26.1749 -DE/DX = 0.0 ! ! D68 D(16,15,19,18) 0.9278 -DE/DX = 0.0 ! ! D69 D(22,15,19,18) -178.9391 -DE/DX = 0.0 ! ! D70 D(1,16,17,4) 0.0021 -DE/DX = 0.0 ! ! D71 D(1,16,17,18) -106.1676 -DE/DX = 0.0 ! ! D72 D(1,16,17,21) 102.699 -DE/DX = 0.0 ! ! D73 D(15,16,17,4) 106.1701 -DE/DX = 0.0 ! ! D74 D(15,16,17,18) 0.0004 -DE/DX = 0.0 ! ! D75 D(15,16,17,21) -151.133 -DE/DX = 0.0 ! ! D76 D(20,16,17,4) -102.6739 -DE/DX = 0.0 ! ! D77 D(20,16,17,18) 151.1564 -DE/DX = 0.0 ! ! D78 D(20,16,17,21) 0.023 -DE/DX = 0.0 ! ! D79 D(4,17,18,19) -111.1112 -DE/DX = 0.0 ! ! D80 D(4,17,18,23) 69.0574 -DE/DX = 0.0 ! ! D81 D(16,17,18,19) 0.5704 -DE/DX = 0.0 ! ! D82 D(16,17,18,23) -179.261 -DE/DX = 0.0 ! ! D83 D(21,17,18,19) 153.6345 -DE/DX = 0.0 ! ! D84 D(21,17,18,23) -26.1969 -DE/DX = 0.0 ! ! D85 D(17,18,19,15) -0.9276 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 15 13:09:52 2015.