Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7676. 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 19-Oct-2017 ****************************************** %chk=H:\Computational lab\Y3 Transition States\exo_pdt_optfreq_PM6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=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=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=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; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.26697 -0.0001 0.39257 C -0.40736 -0.77886 -0.82228 C -0.40744 0.77861 -0.82248 H -2.07551 -0.00004 1.4755 H -0.46047 -1.23122 -1.83105 H -0.46073 1.2307 -1.83135 H -3.32698 -0.00015 0.09832 O -1.65602 1.15777 -0.20455 O -1.65597 -1.158 -0.20443 C 0.73823 -0.77177 1.4356 C 0.73823 0.77238 1.43533 H -0.17321 -1.16643 1.91938 H 1.5938 -1.15884 2.01535 H -0.1732 1.16721 1.91899 H 1.59382 1.15965 2.01492 C 2.03413 -0.67107 -0.66776 H 2.80851 -1.30844 -1.06344 C 0.81561 -1.30233 -0.01946 H 0.84099 -2.40912 -0.03072 C 2.0341 0.67097 -0.66802 H 2.80844 1.30823 -1.06394 C 0.81555 1.30241 -0.01992 H 0.8409 2.4092 -0.03159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0997 estimate D2E/DX2 ! ! R2 R(1,7) 1.1001 estimate D2E/DX2 ! ! R3 R(1,8) 1.4389 estimate D2E/DX2 ! ! R4 R(1,9) 1.4389 estimate D2E/DX2 ! ! R5 R(2,3) 1.5575 estimate D2E/DX2 ! ! R6 R(2,5) 1.1068 estimate D2E/DX2 ! ! R7 R(2,9) 1.4438 estimate D2E/DX2 ! ! R8 R(2,18) 1.5538 estimate D2E/DX2 ! ! R9 R(3,6) 1.1068 estimate D2E/DX2 ! ! R10 R(3,8) 1.4438 estimate D2E/DX2 ! ! R11 R(3,22) 1.5538 estimate D2E/DX2 ! ! R12 R(10,11) 1.5441 estimate D2E/DX2 ! ! R13 R(10,12) 1.1048 estimate D2E/DX2 ! ! R14 R(10,13) 1.1036 estimate D2E/DX2 ! ! R15 R(10,18) 1.5507 estimate D2E/DX2 ! ! R16 R(11,14) 1.1048 estimate D2E/DX2 ! ! R17 R(11,15) 1.1036 estimate D2E/DX2 ! ! R18 R(11,22) 1.5507 estimate D2E/DX2 ! ! R19 R(16,17) 1.0782 estimate D2E/DX2 ! ! R20 R(16,18) 1.5178 estimate D2E/DX2 ! ! R21 R(16,20) 1.342 estimate D2E/DX2 ! ! R22 R(18,19) 1.1071 estimate D2E/DX2 ! ! R23 R(20,21) 1.0782 estimate D2E/DX2 ! ! R24 R(20,22) 1.5178 estimate D2E/DX2 ! ! R25 R(22,23) 1.1071 estimate D2E/DX2 ! ! A1 A(4,1,7) 115.5409 estimate D2E/DX2 ! ! A2 A(4,1,8) 109.5526 estimate D2E/DX2 ! ! A3 A(4,1,9) 109.5531 estimate D2E/DX2 ! ! A4 A(7,1,8) 107.3468 estimate D2E/DX2 ! ! A5 A(7,1,9) 107.346 estimate D2E/DX2 ! ! A6 A(8,1,9) 107.1616 estimate D2E/DX2 ! ! A7 A(3,2,5) 114.1156 estimate D2E/DX2 ! ! A8 A(3,2,9) 105.2249 estimate D2E/DX2 ! ! A9 A(3,2,18) 109.6947 estimate D2E/DX2 ! ! A10 A(5,2,9) 103.9574 estimate D2E/DX2 ! ! A11 A(5,2,18) 111.7774 estimate D2E/DX2 ! ! A12 A(9,2,18) 111.7843 estimate D2E/DX2 ! ! A13 A(2,3,6) 114.1155 estimate D2E/DX2 ! ! A14 A(2,3,8) 105.225 estimate D2E/DX2 ! ! A15 A(2,3,22) 109.6951 estimate D2E/DX2 ! ! A16 A(6,3,8) 103.9581 estimate D2E/DX2 ! ! A17 A(6,3,22) 111.7777 estimate D2E/DX2 ! ! A18 A(8,3,22) 111.7827 estimate D2E/DX2 ! ! A19 A(1,8,3) 109.479 estimate D2E/DX2 ! ! A20 A(1,9,2) 109.4789 estimate D2E/DX2 ! ! A21 A(11,10,12) 110.935 estimate D2E/DX2 ! ! A22 A(11,10,13) 110.5378 estimate D2E/DX2 ! ! A23 A(11,10,18) 109.9976 estimate D2E/DX2 ! ! A24 A(12,10,13) 106.5139 estimate D2E/DX2 ! ! A25 A(12,10,18) 109.2585 estimate D2E/DX2 ! ! A26 A(13,10,18) 109.5267 estimate D2E/DX2 ! ! A27 A(10,11,14) 110.935 estimate D2E/DX2 ! ! A28 A(10,11,15) 110.538 estimate D2E/DX2 ! ! A29 A(10,11,22) 109.9969 estimate D2E/DX2 ! ! A30 A(14,11,15) 106.5142 estimate D2E/DX2 ! ! A31 A(14,11,22) 109.2582 estimate D2E/DX2 ! ! A32 A(15,11,22) 109.5271 estimate D2E/DX2 ! ! A33 A(17,16,18) 119.1777 estimate D2E/DX2 ! ! A34 A(17,16,20) 126.2354 estimate D2E/DX2 ! ! A35 A(18,16,20) 114.5805 estimate D2E/DX2 ! ! A36 A(2,18,10) 109.286 estimate D2E/DX2 ! ! A37 A(2,18,16) 105.7292 estimate D2E/DX2 ! ! A38 A(2,18,19) 110.462 estimate D2E/DX2 ! ! A39 A(10,18,16) 107.371 estimate D2E/DX2 ! ! A40 A(10,18,19) 110.6541 estimate D2E/DX2 ! ! A41 A(16,18,19) 113.1432 estimate D2E/DX2 ! ! A42 A(16,20,21) 126.2353 estimate D2E/DX2 ! ! A43 A(16,20,22) 114.5809 estimate D2E/DX2 ! ! A44 A(21,20,22) 119.1774 estimate D2E/DX2 ! ! A45 A(3,22,11) 109.2842 estimate D2E/DX2 ! ! A46 A(3,22,20) 105.7313 estimate D2E/DX2 ! ! A47 A(3,22,23) 110.4622 estimate D2E/DX2 ! ! A48 A(11,22,20) 107.3707 estimate D2E/DX2 ! ! A49 A(11,22,23) 110.6543 estimate D2E/DX2 ! ! A50 A(20,22,23) 113.1428 estimate D2E/DX2 ! ! D1 D(4,1,8,3) 100.33 estimate D2E/DX2 ! ! D2 D(7,1,8,3) -133.4934 estimate D2E/DX2 ! ! D3 D(9,1,8,3) -18.4461 estimate D2E/DX2 ! ! D4 D(4,1,9,2) -100.3242 estimate D2E/DX2 ! ! D5 D(7,1,9,2) 133.4993 estimate D2E/DX2 ! ! D6 D(8,1,9,2) 18.4515 estimate D2E/DX2 ! ! D7 D(5,2,3,6) 0.007 estimate D2E/DX2 ! ! D8 D(5,2,3,8) 113.3181 estimate D2E/DX2 ! ! D9 D(5,2,3,22) -126.2905 estimate D2E/DX2 ! ! D10 D(9,2,3,6) -113.3032 estimate D2E/DX2 ! ! D11 D(9,2,3,8) 0.0078 estimate D2E/DX2 ! ! D12 D(9,2,3,22) 120.3993 estimate D2E/DX2 ! ! D13 D(18,2,3,6) 126.3037 estimate D2E/DX2 ! ! D14 D(18,2,3,8) -120.3852 estimate D2E/DX2 ! ! D15 D(18,2,3,22) 0.0062 estimate D2E/DX2 ! ! D16 D(3,2,9,1) -11.2344 estimate D2E/DX2 ! ! D17 D(5,2,9,1) -131.4971 estimate D2E/DX2 ! ! D18 D(18,2,9,1) 107.7713 estimate D2E/DX2 ! ! D19 D(3,2,18,10) 59.3273 estimate D2E/DX2 ! ! D20 D(3,2,18,16) -55.9604 estimate D2E/DX2 ! ! D21 D(3,2,18,19) -178.7057 estimate D2E/DX2 ! ! D22 D(5,2,18,10) -173.06 estimate D2E/DX2 ! ! D23 D(5,2,18,16) 71.6523 estimate D2E/DX2 ! ! D24 D(5,2,18,19) -51.0931 estimate D2E/DX2 ! ! D25 D(9,2,18,10) -56.9956 estimate D2E/DX2 ! ! D26 D(9,2,18,16) -172.2834 estimate D2E/DX2 ! ! D27 D(9,2,18,19) 64.9713 estimate D2E/DX2 ! ! D28 D(2,3,8,1) 11.2213 estimate D2E/DX2 ! ! D29 D(6,3,8,1) 131.4842 estimate D2E/DX2 ! ! D30 D(22,3,8,1) -107.7841 estimate D2E/DX2 ! ! D31 D(2,3,22,11) -59.3363 estimate D2E/DX2 ! ! D32 D(2,3,22,20) 55.9513 estimate D2E/DX2 ! ! D33 D(2,3,22,23) 178.6976 estimate D2E/DX2 ! ! D34 D(6,3,22,11) 173.0505 estimate D2E/DX2 ! ! D35 D(6,3,22,20) -71.6618 estimate D2E/DX2 ! ! D36 D(6,3,22,23) 51.0844 estimate D2E/DX2 ! ! D37 D(8,3,22,11) 56.9861 estimate D2E/DX2 ! ! D38 D(8,3,22,20) 172.2738 estimate D2E/DX2 ! ! D39 D(8,3,22,23) -64.98 estimate D2E/DX2 ! ! D40 D(12,10,11,14) 0.0014 estimate D2E/DX2 ! ! D41 D(12,10,11,15) 117.927 estimate D2E/DX2 ! ! D42 D(12,10,11,22) -120.9969 estimate D2E/DX2 ! ! D43 D(13,10,11,14) -117.9237 estimate D2E/DX2 ! ! D44 D(13,10,11,15) 0.002 estimate D2E/DX2 ! ! D45 D(13,10,11,22) 121.078 estimate D2E/DX2 ! ! D46 D(18,10,11,14) 121.0005 estimate D2E/DX2 ! ! D47 D(18,10,11,15) -121.0739 estimate D2E/DX2 ! ! D48 D(18,10,11,22) 0.0022 estimate D2E/DX2 ! ! D49 D(11,10,18,2) -59.5172 estimate D2E/DX2 ! ! D50 D(11,10,18,16) 54.7126 estimate D2E/DX2 ! ! D51 D(11,10,18,19) 178.6315 estimate D2E/DX2 ! ! D52 D(12,10,18,2) 62.4829 estimate D2E/DX2 ! ! D53 D(12,10,18,16) 176.7127 estimate D2E/DX2 ! ! D54 D(12,10,18,19) -59.3683 estimate D2E/DX2 ! ! D55 D(13,10,18,2) 178.8025 estimate D2E/DX2 ! ! D56 D(13,10,18,16) -66.9677 estimate D2E/DX2 ! ! D57 D(13,10,18,19) 56.9512 estimate D2E/DX2 ! ! D58 D(10,11,22,3) 59.5158 estimate D2E/DX2 ! ! D59 D(10,11,22,20) -54.7154 estimate D2E/DX2 ! ! D60 D(10,11,22,23) -178.6338 estimate D2E/DX2 ! ! D61 D(14,11,22,3) -62.4837 estimate D2E/DX2 ! ! D62 D(14,11,22,20) -176.715 estimate D2E/DX2 ! ! D63 D(14,11,22,23) 59.3667 estimate D2E/DX2 ! ! D64 D(15,11,22,3) -178.8038 estimate D2E/DX2 ! ! D65 D(15,11,22,20) 66.965 estimate D2E/DX2 ! ! D66 D(15,11,22,23) -56.9534 estimate D2E/DX2 ! ! D67 D(17,16,18,2) -121.7867 estimate D2E/DX2 ! ! D68 D(17,16,18,10) 121.6213 estimate D2E/DX2 ! ! D69 D(17,16,18,19) -0.7658 estimate D2E/DX2 ! ! D70 D(20,16,18,2) 59.0792 estimate D2E/DX2 ! ! D71 D(20,16,18,10) -57.5128 estimate D2E/DX2 ! ! D72 D(20,16,18,19) -179.8999 estimate D2E/DX2 ! ! D73 D(17,16,20,21) 0.0001 estimate D2E/DX2 ! ! D74 D(17,16,20,22) -179.0612 estimate D2E/DX2 ! ! D75 D(18,16,20,21) 179.0627 estimate D2E/DX2 ! ! D76 D(18,16,20,22) 0.0015 estimate D2E/DX2 ! ! D77 D(16,20,22,3) -59.0791 estimate D2E/DX2 ! ! D78 D(16,20,22,11) 57.5117 estimate D2E/DX2 ! ! D79 D(16,20,22,23) 179.8986 estimate D2E/DX2 ! ! D80 D(21,20,22,3) 121.7882 estimate D2E/DX2 ! ! D81 D(21,20,22,11) -121.621 estimate D2E/DX2 ! ! D82 D(21,20,22,23) 0.7658 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.266971 -0.000104 0.392571 2 6 0 -0.407361 -0.778862 -0.822279 3 6 0 -0.407443 0.778606 -0.822475 4 1 0 -2.075506 -0.000042 1.475502 5 1 0 -0.460474 -1.231216 -1.831047 6 1 0 -0.460727 1.230698 -1.831350 7 1 0 -3.326982 -0.000150 0.098315 8 8 0 -1.656019 1.157773 -0.204548 9 8 0 -1.655974 -1.158000 -0.204431 10 6 0 0.738231 -0.771766 1.435596 11 6 0 0.738231 0.772378 1.435327 12 1 0 -0.173214 -1.166428 1.919379 13 1 0 1.593800 -1.158836 2.015353 14 1 0 -0.173202 1.167210 1.918994 15 1 0 1.593818 1.159654 2.014918 16 6 0 2.034133 -0.671070 -0.667762 17 1 0 2.808514 -1.308436 -1.063438 18 6 0 0.815605 -1.302328 -0.019455 19 1 0 0.840990 -2.409116 -0.030717 20 6 0 2.034095 0.670971 -0.668016 21 1 0 2.808441 1.308230 -1.063935 22 6 0 0.815550 1.302414 -0.019918 23 1 0 0.840895 2.409199 -0.031586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.353821 0.000000 3 C 2.353842 1.557468 0.000000 4 H 1.099727 2.944328 2.944389 0.000000 5 H 3.118260 1.106823 2.249314 3.880385 0.000000 6 H 3.118207 2.249312 1.106822 3.880400 2.461914 7 H 1.100095 3.158809 3.158801 1.860870 3.668083 8 O 1.438921 2.385643 1.443795 2.083044 3.127634 9 O 1.438906 1.443785 2.385634 2.083038 2.020015 10 C 3.273317 2.531883 2.969025 2.917922 3.509835 11 C 3.273424 2.969093 2.531853 2.918109 4.015032 12 H 2.841702 2.778798 3.369834 2.275126 3.761969 13 H 4.345300 3.493019 3.976421 3.885621 4.361201 14 H 2.841911 3.369956 2.778765 2.275505 4.460693 15 H 4.345427 3.976462 3.492999 3.885847 4.972708 16 C 4.480401 2.448752 2.843728 4.683267 2.808925 17 H 5.439875 3.268097 3.841378 5.657894 3.358790 18 C 3.371621 1.553766 2.543811 3.505619 2.217048 19 H 3.954988 2.200609 3.513835 4.071644 2.514447 20 C 4.480441 2.843681 2.448786 4.683348 3.345718 21 H 5.439941 3.841319 3.268136 5.658026 4.209876 22 C 3.371741 2.543817 1.553765 3.505835 3.365666 23 H 3.955184 3.513840 2.200611 4.071996 4.264299 6 7 8 9 10 6 H 0.000000 7 H 3.667971 0.000000 8 O 2.020031 2.055390 0.000000 9 O 3.127516 2.055368 2.315773 0.000000 10 C 4.015009 4.348525 3.485058 2.927641 0.000000 11 C 3.509806 4.348604 2.927482 3.485310 1.544144 12 H 4.460588 3.823968 3.480185 2.590216 1.104779 13 H 4.972733 5.406633 4.566833 3.935540 1.103603 14 H 3.761885 3.824125 2.590032 3.480538 2.196363 15 H 4.361190 5.406735 3.935413 4.567075 2.190440 16 C 3.345891 5.456974 4.144449 3.750822 2.472573 17 H 4.210086 6.380094 5.172227 4.548865 3.289264 18 C 3.365740 4.344026 3.492174 2.482690 1.550695 19 H 4.264387 4.815782 4.357519 2.798267 2.200352 20 C 2.809053 5.456997 3.750829 4.144473 2.861108 21 H 3.358928 6.380133 4.548910 5.172237 3.854842 22 C 2.217050 4.344102 2.482672 3.492293 2.535098 23 H 2.514405 4.815915 2.798314 4.357653 3.504526 11 12 13 14 15 11 C 0.000000 12 H 2.196362 0.000000 13 H 2.190437 1.769635 0.000000 14 H 1.104779 2.333638 2.922682 0.000000 15 H 1.103602 2.922702 2.318490 1.769638 0.000000 16 C 2.861099 3.436722 2.762411 3.865606 3.277530 17 H 3.854826 4.219960 3.313135 4.890230 4.128345 18 C 2.535110 2.180667 2.183259 3.291495 3.287194 19 H 3.504533 2.525026 2.513230 4.197626 4.181805 20 C 2.472569 3.865600 3.277579 3.436718 2.762388 21 H 3.289258 4.890231 4.128412 4.219946 3.313113 22 C 1.550695 3.291460 3.287210 2.180663 2.183263 23 H 2.200354 4.197593 4.181830 2.525013 2.513252 16 17 18 19 20 16 C 0.000000 17 H 1.078175 0.000000 18 C 1.517761 2.249805 0.000000 19 H 2.202322 2.479750 1.107136 0.000000 20 C 1.342041 2.161975 2.408165 3.364013 0.000000 21 H 2.161975 2.616666 3.446353 4.330943 1.078176 22 C 2.408171 3.446357 2.604742 3.711633 1.517763 23 H 3.364015 4.330941 3.711633 4.818315 2.202318 21 22 23 21 H 0.000000 22 C 2.249804 0.000000 23 H 2.479741 1.107137 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.295271 -0.000039 0.336410 2 6 0 0.417670 0.778811 -0.850383 3 6 0 0.417641 -0.778657 -0.850532 4 1 0 2.120100 -0.000055 1.422096 5 1 0 0.455649 1.231131 -1.859849 6 1 0 0.455728 -1.230783 -1.860079 7 1 0 3.350741 -0.000075 0.026259 8 8 0 1.675335 -1.157892 -0.251425 9 8 0 1.675452 1.157881 -0.251379 10 6 0 -0.693865 0.771863 1.424452 11 6 0 -0.693976 -0.772281 1.424231 12 1 0 0.224774 1.166476 1.894472 13 1 0 -1.540599 1.159010 2.016987 14 1 0 0.224595 -1.167162 1.894160 15 1 0 -1.540784 -1.159480 2.016625 16 6 0 -2.021234 0.671194 -0.659193 17 1 0 -2.801430 1.308601 -1.043207 18 6 0 -0.793059 1.302386 -0.029289 19 1 0 -0.818534 2.409176 -0.040203 20 6 0 -2.021293 -0.670847 -0.659405 21 1 0 -2.801545 -1.308065 -1.043624 22 6 0 -0.793190 -1.302356 -0.029672 23 1 0 -0.818784 -2.409139 -0.040923 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9947616 1.1846759 1.0819869 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1607779286 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.113670906646 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9970 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16213 -1.10525 -1.04679 -0.97056 -0.95939 Alpha occ. eigenvalues -- -0.94981 -0.85898 -0.80706 -0.77376 -0.76132 Alpha occ. eigenvalues -- -0.66497 -0.64959 -0.63607 -0.61515 -0.56582 Alpha occ. eigenvalues -- -0.56237 -0.55609 -0.51821 -0.51799 -0.50278 Alpha occ. eigenvalues -- -0.49213 -0.48781 -0.47039 -0.46946 -0.43644 Alpha occ. eigenvalues -- -0.41416 -0.41378 -0.38131 -0.38057 -0.35622 Alpha virt. eigenvalues -- 0.02852 0.05995 0.08032 0.11104 0.12197 Alpha virt. eigenvalues -- 0.12542 0.13408 0.13940 0.14477 0.14675 Alpha virt. eigenvalues -- 0.15436 0.16558 0.17455 0.18598 0.19246 Alpha virt. eigenvalues -- 0.19595 0.20203 0.20289 0.20508 0.20909 Alpha virt. eigenvalues -- 0.22151 0.22224 0.22339 0.22459 0.23383 Alpha virt. eigenvalues -- 0.23428 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.770565 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.897363 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.897360 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.888479 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862250 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862256 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 H 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 0.867723 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.486872 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.486861 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.256642 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.256640 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859147 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.866134 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859140 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.866135 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.172513 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.853453 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.122141 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.860111 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.172513 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.853453 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.122137 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.860112 Mulliken charges: 1 1 C 0.229435 2 C 0.102637 3 C 0.102640 4 H 0.111521 5 H 0.137750 6 H 0.137744 7 H 0.132277 8 O -0.486872 9 O -0.486861 10 C -0.256642 11 C -0.256640 12 H 0.140853 13 H 0.133866 14 H 0.140860 15 H 0.133865 16 C -0.172513 17 H 0.146547 18 C -0.122141 19 H 0.139889 20 C -0.172513 21 H 0.146547 22 C -0.122137 23 H 0.139888 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.473233 2 C 0.240387 3 C 0.240384 8 O -0.486872 9 O -0.486861 10 C 0.018077 11 C 0.018085 16 C -0.025966 18 C 0.017749 20 C -0.025966 22 C 0.017751 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6001 Y= 0.0001 Z= 0.4173 Tot= 1.6536 N-N= 3.891607779286D+02 E-N=-7.018784086724D+02 KE=-3.769772544422D+01 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 0.000003746 0.000004243 -0.000020805 2 6 -0.000028263 -0.000006969 -0.000012511 3 6 -0.000029707 0.000008150 -0.000012662 4 1 -0.000034789 0.000000809 -0.000360958 5 1 0.000003433 0.000003477 -0.000000160 6 1 0.000003590 -0.000003718 -0.000000210 7 1 0.000365737 0.000000731 0.000085644 8 8 -0.000131956 -0.000212555 0.000149465 9 8 -0.000130277 0.000207063 0.000149976 10 6 0.000005377 -0.000004331 0.000000376 11 6 0.000005233 0.000003020 0.000000039 12 1 -0.000005441 -0.000000141 0.000001488 13 1 -0.000000525 0.000000163 0.000000082 14 1 -0.000005893 0.000000074 0.000001722 15 1 -0.000000509 -0.000000119 0.000000158 16 6 -0.000000995 -0.000000299 0.000008602 17 1 -0.000001879 0.000001028 0.000002204 18 6 -0.000006521 -0.000000214 -0.000002603 19 1 0.000000139 0.000000478 0.000000023 20 6 -0.000001507 0.000001240 0.000009407 21 1 -0.000002103 -0.000001207 0.000002359 22 6 -0.000006853 -0.000000258 -0.000001598 23 1 -0.000000038 -0.000000666 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000365737 RMS 0.000080122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000375319 RMS 0.000054066 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00363 0.00609 0.01171 0.01255 0.01617 Eigenvalues --- 0.01886 0.01898 0.02726 0.03110 0.03629 Eigenvalues --- 0.03938 0.04345 0.04368 0.04909 0.04954 Eigenvalues --- 0.05167 0.05228 0.05500 0.06857 0.07170 Eigenvalues --- 0.07701 0.07765 0.07850 0.07851 0.08374 Eigenvalues --- 0.08432 0.08736 0.09520 0.10107 0.10365 Eigenvalues --- 0.11507 0.11975 0.12057 0.15987 0.15998 Eigenvalues --- 0.16293 0.18921 0.20783 0.23749 0.24149 Eigenvalues --- 0.25432 0.25787 0.27145 0.27714 0.27806 Eigenvalues --- 0.29933 0.32905 0.32905 0.32939 0.32939 Eigenvalues --- 0.33159 0.33159 0.33287 0.33287 0.33672 Eigenvalues --- 0.33712 0.36129 0.36216 0.36216 0.36230 Eigenvalues --- 0.39145 0.39320 0.50943 RFO step: Lambda=-1.41891492D-06 EMin= 3.62555197D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00044921 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07818 -0.00036 0.00000 -0.00107 -0.00107 2.07711 R2 2.07888 -0.00038 0.00000 -0.00111 -0.00111 2.07776 R3 2.71917 -0.00027 0.00000 -0.00077 -0.00077 2.71840 R4 2.71914 -0.00026 0.00000 -0.00075 -0.00075 2.71839 R5 2.94319 -0.00004 0.00000 0.00002 0.00002 2.94321 R6 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 R7 2.72836 -0.00004 0.00000 -0.00007 -0.00007 2.72829 R8 2.93619 0.00000 0.00000 -0.00001 -0.00001 2.93618 R9 2.09159 0.00000 0.00000 0.00000 0.00000 2.09159 R10 2.72838 -0.00004 0.00000 -0.00008 -0.00008 2.72829 R11 2.93619 0.00000 0.00000 -0.00001 -0.00001 2.93618 R12 2.91801 -0.00001 0.00000 0.00002 0.00002 2.91803 R13 2.08773 0.00001 0.00000 0.00002 0.00002 2.08774 R14 2.08551 0.00000 0.00000 0.00000 0.00000 2.08551 R15 2.93039 0.00000 0.00000 0.00001 0.00001 2.93040 R16 2.08773 0.00001 0.00000 0.00002 0.00002 2.08775 R17 2.08551 0.00000 0.00000 0.00000 0.00000 2.08550 R18 2.93039 0.00000 0.00000 0.00002 0.00002 2.93040 R19 2.03746 0.00000 0.00000 -0.00001 -0.00001 2.03745 R20 2.86815 0.00000 0.00000 -0.00003 -0.00003 2.86813 R21 2.53609 0.00001 0.00000 -0.00001 -0.00001 2.53608 R22 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 R23 2.03746 0.00000 0.00000 -0.00001 -0.00001 2.03745 R24 2.86816 0.00000 0.00000 -0.00003 -0.00003 2.86812 R25 2.09219 0.00000 0.00000 0.00000 0.00000 2.09218 A1 2.01657 0.00002 0.00000 0.00015 0.00015 2.01672 A2 1.91205 -0.00004 0.00000 -0.00016 -0.00016 1.91190 A3 1.91206 -0.00003 0.00000 -0.00014 -0.00014 1.91192 A4 1.87355 -0.00004 0.00000 -0.00011 -0.00011 1.87344 A5 1.87354 -0.00004 0.00000 -0.00010 -0.00010 1.87344 A6 1.87032 0.00014 0.00000 0.00039 0.00039 1.87071 A7 1.99169 0.00000 0.00000 0.00006 0.00006 1.99175 A8 1.83652 -0.00003 0.00000 -0.00011 -0.00011 1.83641 A9 1.91453 0.00001 0.00000 0.00000 0.00000 1.91453 A10 1.81440 0.00002 0.00000 0.00016 0.00016 1.81456 A11 1.95088 0.00000 0.00000 0.00011 0.00011 1.95100 A12 1.95100 0.00000 0.00000 -0.00024 -0.00024 1.95076 A13 1.99169 0.00000 0.00000 0.00006 0.00006 1.99175 A14 1.83652 -0.00003 0.00000 -0.00011 -0.00011 1.83642 A15 1.91454 0.00001 0.00000 -0.00001 -0.00001 1.91454 A16 1.81441 0.00002 0.00000 0.00015 0.00015 1.81456 A17 1.95089 0.00000 0.00000 0.00013 0.00013 1.95102 A18 1.95098 0.00000 0.00000 -0.00025 -0.00025 1.95073 A19 1.91077 -0.00004 0.00000 -0.00017 -0.00017 1.91060 A20 1.91077 -0.00004 0.00000 -0.00016 -0.00016 1.91060 A21 1.93618 0.00000 0.00000 -0.00002 -0.00002 1.93616 A22 1.92925 0.00000 0.00000 0.00001 0.00001 1.92926 A23 1.91982 0.00000 0.00000 -0.00001 -0.00001 1.91981 A24 1.85902 0.00000 0.00000 0.00001 0.00001 1.85903 A25 1.90692 0.00000 0.00000 -0.00001 -0.00001 1.90691 A26 1.91160 0.00000 0.00000 0.00002 0.00002 1.91162 A27 1.93618 0.00000 0.00000 -0.00002 -0.00002 1.93616 A28 1.92925 0.00000 0.00000 0.00001 0.00001 1.92926 A29 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A30 1.85902 0.00000 0.00000 0.00001 0.00001 1.85903 A31 1.90692 0.00000 0.00000 -0.00001 -0.00001 1.90691 A32 1.91161 0.00000 0.00000 0.00001 0.00001 1.91162 A33 2.08004 0.00000 0.00000 -0.00001 -0.00001 2.08003 A34 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A35 1.99981 0.00000 0.00000 0.00001 0.00001 1.99982 A36 1.90740 0.00000 0.00000 -0.00006 -0.00006 1.90734 A37 1.84532 0.00000 0.00000 0.00009 0.00009 1.84542 A38 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A39 1.87398 0.00000 0.00000 -0.00003 -0.00003 1.87394 A40 1.93128 -0.00001 0.00000 -0.00001 -0.00001 1.93127 A41 1.97472 0.00001 0.00000 0.00000 0.00000 1.97472 A42 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A43 1.99981 0.00000 0.00000 0.00000 0.00000 1.99982 A44 2.08004 0.00000 0.00000 -0.00001 -0.00001 2.08003 A45 1.90737 0.00000 0.00000 -0.00004 -0.00004 1.90732 A46 1.84536 0.00000 0.00000 0.00007 0.00007 1.84543 A47 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A48 1.87397 0.00000 0.00000 -0.00003 -0.00003 1.87394 A49 1.93128 0.00000 0.00000 0.00000 0.00000 1.93128 A50 1.97471 0.00001 0.00000 0.00000 0.00000 1.97472 D1 1.75109 0.00000 0.00000 -0.00053 -0.00053 1.75056 D2 -2.32990 -0.00002 0.00000 -0.00052 -0.00052 -2.33042 D3 -0.32195 -0.00002 0.00000 -0.00050 -0.00050 -0.32245 D4 -1.75099 0.00000 0.00000 0.00049 0.00049 -1.75050 D5 2.33000 0.00002 0.00000 0.00046 0.00046 2.33047 D6 0.32204 0.00002 0.00000 0.00045 0.00045 0.32249 D7 0.00012 0.00000 0.00000 -0.00008 -0.00008 0.00005 D8 1.97777 0.00001 0.00000 0.00007 0.00007 1.97785 D9 -2.20418 -0.00001 0.00000 -0.00029 -0.00029 -2.20447 D10 -1.97751 -0.00001 0.00000 -0.00022 -0.00022 -1.97774 D11 0.00014 0.00000 0.00000 -0.00008 -0.00008 0.00006 D12 2.10136 -0.00001 0.00000 -0.00043 -0.00043 2.10093 D13 2.20442 0.00001 0.00000 0.00012 0.00012 2.20454 D14 -2.10112 0.00001 0.00000 0.00027 0.00027 -2.10085 D15 0.00011 0.00000 0.00000 -0.00009 -0.00009 0.00002 D16 -0.19608 0.00001 0.00000 -0.00016 -0.00016 -0.19624 D17 -2.29506 0.00001 0.00000 -0.00025 -0.00025 -2.29531 D18 1.88096 0.00000 0.00000 -0.00036 -0.00036 1.88061 D19 1.03546 0.00000 0.00000 0.00010 0.00010 1.03556 D20 -0.97669 0.00000 0.00000 0.00012 0.00012 -0.97657 D21 -3.11900 -0.00001 0.00000 0.00006 0.00006 -3.11895 D22 -3.02047 0.00000 0.00000 0.00027 0.00027 -3.02020 D23 1.25057 0.00001 0.00000 0.00029 0.00029 1.25085 D24 -0.89174 0.00000 0.00000 0.00022 0.00022 -0.89152 D25 -0.99476 0.00003 0.00000 0.00038 0.00038 -0.99438 D26 -3.00691 0.00003 0.00000 0.00040 0.00040 -3.00651 D27 1.13396 0.00002 0.00000 0.00034 0.00034 1.13430 D28 0.19585 -0.00001 0.00000 0.00029 0.00029 0.19614 D29 2.29483 -0.00001 0.00000 0.00038 0.00038 2.29521 D30 -1.88119 0.00000 0.00000 0.00049 0.00049 -1.88070 D31 -1.03561 0.00000 0.00000 0.00002 0.00002 -1.03560 D32 0.97654 0.00000 0.00000 0.00000 0.00000 0.97654 D33 3.11886 0.00001 0.00000 0.00005 0.00005 3.11891 D34 3.02030 0.00000 0.00000 -0.00015 -0.00015 3.02015 D35 -1.25073 -0.00001 0.00000 -0.00017 -0.00017 -1.25090 D36 0.89159 0.00000 0.00000 -0.00012 -0.00012 0.89147 D37 0.99460 -0.00003 0.00000 -0.00026 -0.00026 0.99433 D38 3.00674 -0.00003 0.00000 -0.00028 -0.00028 3.00646 D39 -1.13411 -0.00002 0.00000 -0.00023 -0.00023 -1.13434 D40 0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00001 D41 2.05822 0.00000 0.00000 -0.00003 -0.00003 2.05818 D42 -2.11179 0.00000 0.00000 -0.00002 -0.00002 -2.11181 D43 -2.05816 0.00000 0.00000 -0.00005 -0.00005 -2.05820 D44 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00001 D45 2.11321 0.00000 0.00000 -0.00002 -0.00002 2.11319 D46 2.11186 0.00000 0.00000 -0.00007 -0.00007 2.11179 D47 -2.11314 0.00000 0.00000 -0.00007 -0.00007 -2.11321 D48 0.00004 0.00000 0.00000 -0.00005 -0.00005 -0.00001 D49 -1.03877 0.00001 0.00000 -0.00002 -0.00002 -1.03879 D50 0.95492 0.00000 0.00000 0.00005 0.00005 0.95496 D51 3.11771 0.00001 0.00000 0.00003 0.00003 3.11774 D52 1.09053 0.00000 0.00000 -0.00006 -0.00006 1.09048 D53 3.08422 0.00000 0.00000 0.00001 0.00001 3.08423 D54 -1.03617 0.00000 0.00000 -0.00001 -0.00001 -1.03619 D55 3.12069 0.00000 0.00000 -0.00004 -0.00004 3.12065 D56 -1.16881 0.00000 0.00000 0.00003 0.00003 -1.16878 D57 0.99399 0.00000 0.00000 0.00000 0.00000 0.99399 D58 1.03875 -0.00001 0.00000 0.00006 0.00006 1.03881 D59 -0.95496 0.00000 0.00000 0.00001 0.00001 -0.95495 D60 -3.11775 -0.00001 0.00000 0.00003 0.00003 -3.11772 D61 -1.09055 0.00000 0.00000 0.00010 0.00010 -1.09045 D62 -3.08426 0.00000 0.00000 0.00005 0.00005 -3.08421 D63 1.03614 0.00000 0.00000 0.00006 0.00006 1.03621 D64 -3.12072 0.00000 0.00000 0.00008 0.00008 -3.12063 D65 1.16876 0.00000 0.00000 0.00003 0.00003 1.16879 D66 -0.99402 0.00000 0.00000 0.00005 0.00005 -0.99398 D67 -2.12558 0.00000 0.00000 -0.00010 -0.00010 -2.12568 D68 2.12269 0.00000 0.00000 -0.00006 -0.00006 2.12263 D69 -0.01337 0.00000 0.00000 -0.00003 -0.00003 -0.01340 D70 1.03113 0.00000 0.00000 -0.00005 -0.00005 1.03108 D71 -1.00379 0.00000 0.00000 -0.00001 -0.00001 -1.00380 D72 -3.13985 0.00000 0.00000 0.00002 0.00002 -3.13983 D73 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D74 -3.12521 0.00000 0.00000 0.00002 0.00002 -3.12519 D75 3.12523 0.00000 0.00000 -0.00005 -0.00005 3.12519 D76 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00001 D77 -1.03112 0.00000 0.00000 0.00007 0.00007 -1.03105 D78 1.00377 0.00000 0.00000 0.00004 0.00004 1.00381 D79 3.13982 0.00000 0.00000 0.00002 0.00002 3.13984 D80 2.12560 0.00000 0.00000 0.00008 0.00008 2.12568 D81 -2.12269 0.00000 0.00000 0.00005 0.00005 -2.12264 D82 0.01337 0.00000 0.00000 0.00003 0.00003 0.01339 Item Value Threshold Converged? Maximum Force 0.000375 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.003150 0.001800 NO RMS Displacement 0.000449 0.001200 YES Predicted change in Energy=-7.094658D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.266118 -0.000039 0.392807 2 6 0 -0.407450 -0.778884 -0.822477 3 6 0 -0.407515 0.778593 -0.822722 4 1 0 -2.073839 0.000115 1.475017 5 1 0 -0.460722 -1.231330 -1.831193 6 1 0 -0.460871 1.230714 -1.831578 7 1 0 -3.325764 -0.000107 0.099444 8 8 0 -1.655945 1.157634 -0.204524 9 8 0 -1.655884 -1.157823 -0.204237 10 6 0 0.737877 -0.771805 1.435471 11 6 0 0.737812 0.772351 1.435213 12 1 0 -0.173648 -1.166489 1.919106 13 1 0 1.593364 -1.158859 2.015359 14 1 0 -0.173752 1.167122 1.918704 15 1 0 1.593262 1.159667 2.014978 16 6 0 2.034095 -0.671052 -0.667643 17 1 0 2.808571 -1.308401 -1.063150 18 6 0 0.815469 -1.302338 -0.019582 19 1 0 0.840875 -2.409125 -0.030855 20 6 0 2.034050 0.670985 -0.667861 21 1 0 2.808478 1.308258 -1.063584 22 6 0 0.815377 1.302403 -0.020022 23 1 0 0.840710 2.409187 -0.031673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.353329 0.000000 3 C 2.353334 1.557478 0.000000 4 H 1.099159 2.943157 2.943173 0.000000 5 H 3.117965 1.106821 2.249364 3.879385 0.000000 6 H 3.117940 2.249361 1.106820 3.879382 2.462044 7 H 1.099506 3.158004 3.157996 1.859978 3.667661 8 O 1.438514 2.385521 1.443751 2.082149 3.127581 9 O 1.438510 1.443746 2.385511 2.082163 2.020100 10 C 3.272118 2.531828 2.969022 2.916020 3.509828 11 C 3.272124 2.969027 2.531814 2.916045 4.015051 12 H 2.840532 2.778700 3.369816 2.273523 3.761829 13 H 4.344092 3.492985 3.976423 3.883757 4.361247 14 H 2.840532 3.369811 2.778671 2.273564 4.460566 15 H 4.344096 3.976429 3.492974 3.883781 4.972801 16 C 4.479581 2.448825 2.843762 4.681515 2.809248 17 H 5.439125 3.268196 3.841426 5.656186 3.359182 18 C 3.370790 1.553762 2.543816 3.504043 2.217124 19 H 3.954312 2.200605 3.513841 4.070337 2.514472 20 C 4.479590 2.843756 2.448836 4.681533 3.346047 21 H 5.439139 3.841418 3.268206 5.656214 4.210273 22 C 3.370814 2.543815 1.553759 3.504092 3.365794 23 H 3.954355 3.513840 2.200604 4.070422 4.264430 6 7 8 9 10 6 H 0.000000 7 H 3.667611 0.000000 8 O 2.020110 2.054521 0.000000 9 O 3.127524 2.054514 2.315458 0.000000 10 C 4.015058 4.346684 3.484638 2.927071 0.000000 11 C 3.509823 4.346680 2.926987 3.484703 1.544157 12 H 4.460572 3.821970 3.479735 2.589534 1.104787 13 H 4.972812 5.404744 4.566402 3.934999 1.103602 14 H 3.761794 3.821951 2.589418 3.479794 2.196365 15 H 4.361250 5.404736 3.934913 4.566469 2.190457 16 C 3.346089 5.455885 4.144269 3.750686 2.472534 17 H 4.210325 6.379132 5.172085 4.548820 3.289197 18 C 3.365817 4.342786 3.491927 2.482453 1.550699 19 H 4.264454 4.814689 4.357297 2.798146 2.200350 20 C 2.809299 5.455889 3.750676 4.144286 2.861069 21 H 3.359237 6.379136 4.548817 5.172095 3.854781 22 C 2.217134 4.342793 2.482424 3.491959 2.535114 23 H 2.514472 4.814706 2.798132 4.357330 3.504540 11 12 13 14 15 11 C 0.000000 12 H 2.196363 0.000000 13 H 2.190459 1.769648 0.000000 14 H 1.104788 2.333610 2.922708 0.000000 15 H 1.103602 2.922698 2.318526 1.769651 0.000000 16 C 2.861078 3.436693 2.762372 3.865574 3.277548 17 H 3.854788 4.219908 3.313051 4.890186 4.128342 18 C 2.535113 2.180669 2.183275 3.291465 3.287229 19 H 3.504536 2.525025 2.513244 4.197593 4.181842 20 C 2.472535 3.865571 3.277530 3.436693 2.762378 21 H 3.289201 4.890183 4.128324 4.219912 3.313061 22 C 1.550703 3.291475 3.287224 2.180673 2.183278 23 H 2.200357 4.197608 4.181839 2.525040 2.513248 16 17 18 19 20 16 C 0.000000 17 H 1.078171 0.000000 18 C 1.517747 2.249783 0.000000 19 H 2.202311 2.479729 1.107136 0.000000 20 C 1.342037 2.161968 2.408155 3.364004 0.000000 21 H 2.161968 2.616659 3.446337 4.330927 1.078171 22 C 2.408155 3.446336 2.604741 3.711631 1.517745 23 H 3.364000 4.330922 3.711631 4.818312 2.202304 21 22 23 21 H 0.000000 22 C 2.249780 0.000000 23 H 2.479717 1.107136 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.294436 -0.000009 0.336466 2 6 0 0.417646 0.778769 -0.850683 3 6 0 0.417642 -0.778708 -0.850739 4 1 0 2.118535 -0.000023 1.421459 5 1 0 0.455685 1.231090 -1.860144 6 1 0 0.455726 -1.230954 -1.860230 7 1 0 3.349527 -0.000023 0.027121 8 8 0 1.675256 -1.157729 -0.251434 9 8 0 1.675297 1.157729 -0.251428 10 6 0 -0.693425 0.772015 1.424318 11 6 0 -0.693429 -0.772142 1.424248 12 1 0 0.225322 1.166717 1.894072 13 1 0 -1.540034 1.159176 2.017021 14 1 0 0.225322 -1.166893 1.893955 15 1 0 -1.540035 -1.159350 2.016923 16 6 0 -2.021285 0.671062 -0.658954 17 1 0 -2.801623 1.308396 -1.042788 18 6 0 -0.792977 1.302374 -0.029462 19 1 0 -0.818504 2.409161 -0.040485 20 6 0 -2.021299 -0.670975 -0.659008 21 1 0 -2.801646 -1.308263 -1.042904 22 6 0 -0.793000 -1.302367 -0.029584 23 1 0 -0.818552 -2.409152 -0.040715 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948977 1.1849563 1.0822319 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1833239015 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_pdt_optfreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000043 -0.000043 -0.000013 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.113671574749 A.U. after 8 cycles NFock= 7 Conv=0.65D-08 -V/T= 0.9970 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 -0.000099478 0.000001761 0.000059616 2 6 0.000037318 -0.000028483 -0.000035000 3 6 0.000036259 0.000029422 -0.000033411 4 1 -0.000017864 -0.000000860 -0.000025895 5 1 0.000002500 0.000004988 0.000007438 6 1 0.000002999 -0.000004614 0.000007681 7 1 0.000030351 -0.000000057 0.000026058 8 8 -0.000015890 0.000033739 -0.000011892 9 8 -0.000015197 -0.000036062 -0.000008857 10 6 0.000009543 0.000000924 0.000006117 11 6 0.000010753 -0.000000300 0.000005021 12 1 -0.000000003 -0.000002631 0.000004091 13 1 -0.000001129 0.000001154 -0.000001239 14 1 0.000000362 0.000002638 0.000003840 15 1 -0.000001108 -0.000000799 -0.000001108 16 6 0.000001682 -0.000004840 0.000004552 17 1 0.000000321 -0.000000132 -0.000000263 18 6 0.000008148 -0.000001909 -0.000004813 19 1 0.000000038 -0.000000480 -0.000001106 20 6 0.000001027 0.000004295 0.000001728 21 1 0.000000619 -0.000000071 0.000000054 22 6 0.000009148 0.000001826 -0.000002193 23 1 -0.000000400 0.000000491 -0.000000419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099478 RMS 0.000019659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061162 RMS 0.000011975 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -6.68D-07 DEPred=-7.09D-07 R= 9.42D-01 Trust test= 9.42D-01 RLast= 2.78D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00363 0.00609 0.01171 0.01265 0.01617 Eigenvalues --- 0.01886 0.01902 0.02746 0.03110 0.03629 Eigenvalues --- 0.03937 0.04346 0.04378 0.04909 0.04962 Eigenvalues --- 0.05169 0.05228 0.05517 0.06857 0.07161 Eigenvalues --- 0.07701 0.07769 0.07850 0.07851 0.08374 Eigenvalues --- 0.08465 0.08753 0.09520 0.10115 0.10365 Eigenvalues --- 0.11509 0.11977 0.12049 0.15986 0.15998 Eigenvalues --- 0.16291 0.18921 0.20922 0.23775 0.24148 Eigenvalues --- 0.25370 0.25787 0.27056 0.27694 0.27806 Eigenvalues --- 0.29467 0.29999 0.32905 0.32905 0.32939 Eigenvalues --- 0.32967 0.33159 0.33161 0.33287 0.33288 Eigenvalues --- 0.33697 0.36128 0.36216 0.36216 0.36753 Eigenvalues --- 0.39319 0.45178 0.50937 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.92039826D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.94461 0.05539 Iteration 1 RMS(Cart)= 0.00017128 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 2.07711 -0.00003 0.00006 -0.00019 -0.00013 2.07698 R2 2.07776 -0.00004 0.00006 -0.00022 -0.00016 2.07761 R3 2.71840 0.00005 0.00004 0.00006 0.00010 2.71850 R4 2.71839 0.00005 0.00004 0.00006 0.00010 2.71849 R5 2.94321 0.00003 0.00000 0.00008 0.00008 2.94328 R6 2.09159 -0.00001 0.00000 -0.00003 -0.00003 2.09156 R7 2.72829 0.00006 0.00000 0.00014 0.00014 2.72843 R8 2.93618 0.00002 0.00000 0.00006 0.00006 2.93624 R9 2.09159 -0.00001 0.00000 -0.00003 -0.00003 2.09156 R10 2.72829 0.00006 0.00000 0.00013 0.00014 2.72843 R11 2.93618 0.00002 0.00000 0.00006 0.00007 2.93624 R12 2.91803 0.00001 0.00000 0.00001 0.00001 2.91804 R13 2.08774 0.00000 0.00000 0.00001 0.00001 2.08775 R14 2.08551 0.00000 0.00000 -0.00001 -0.00001 2.08550 R15 2.93040 0.00001 0.00000 0.00003 0.00003 2.93043 R16 2.08775 0.00000 0.00000 0.00001 0.00001 2.08775 R17 2.08550 0.00000 0.00000 0.00000 0.00000 2.08550 R18 2.93040 0.00001 0.00000 0.00003 0.00002 2.93043 R19 2.03745 0.00000 0.00000 0.00000 0.00000 2.03745 R20 2.86813 0.00000 0.00000 0.00000 0.00000 2.86813 R21 2.53608 0.00000 0.00000 0.00001 0.00001 2.53609 R22 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 R23 2.03745 0.00000 0.00000 0.00000 0.00000 2.03745 R24 2.86812 0.00000 0.00000 0.00000 0.00000 2.86813 R25 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A1 2.01672 -0.00002 -0.00001 -0.00010 -0.00011 2.01661 A2 1.91190 0.00001 0.00001 0.00001 0.00002 1.91192 A3 1.91192 0.00001 0.00001 0.00000 0.00001 1.91193 A4 1.87344 0.00002 0.00001 0.00008 0.00008 1.87353 A5 1.87344 0.00002 0.00001 0.00008 0.00008 1.87352 A6 1.87071 -0.00003 -0.00002 -0.00006 -0.00008 1.87063 A7 1.99175 0.00000 0.00000 -0.00003 -0.00003 1.99172 A8 1.83641 0.00000 0.00001 -0.00003 -0.00002 1.83639 A9 1.91453 0.00000 0.00000 -0.00002 -0.00002 1.91452 A10 1.81456 0.00000 -0.00001 0.00001 0.00000 1.81455 A11 1.95100 0.00000 -0.00001 -0.00003 -0.00004 1.95096 A12 1.95076 0.00001 0.00001 0.00010 0.00011 1.95088 A13 1.99175 0.00000 0.00000 -0.00003 -0.00003 1.99172 A14 1.83642 -0.00001 0.00001 -0.00003 -0.00002 1.83639 A15 1.91454 0.00000 0.00000 -0.00002 -0.00002 1.91452 A16 1.81456 0.00000 -0.00001 0.00000 0.00000 1.81456 A17 1.95102 0.00000 -0.00001 -0.00004 -0.00004 1.95097 A18 1.95073 0.00001 0.00001 0.00012 0.00013 1.95086 A19 1.91060 0.00002 0.00001 0.00008 0.00009 1.91069 A20 1.91060 0.00002 0.00001 0.00008 0.00009 1.91069 A21 1.93616 0.00000 0.00000 0.00003 0.00003 1.93618 A22 1.92926 0.00000 0.00000 -0.00002 -0.00002 1.92924 A23 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A24 1.85903 0.00000 0.00000 -0.00002 -0.00002 1.85901 A25 1.90691 0.00000 0.00000 0.00003 0.00003 1.90694 A26 1.91162 0.00000 0.00000 -0.00002 -0.00002 1.91160 A27 1.93616 0.00000 0.00000 0.00002 0.00003 1.93618 A28 1.92926 0.00000 0.00000 -0.00002 -0.00002 1.92924 A29 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A30 1.85903 0.00000 0.00000 -0.00002 -0.00002 1.85902 A31 1.90691 0.00000 0.00000 0.00003 0.00003 1.90694 A32 1.91162 0.00000 0.00000 -0.00002 -0.00002 1.91160 A33 2.08003 0.00000 0.00000 0.00000 0.00000 2.08003 A34 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A35 1.99982 0.00000 0.00000 0.00000 0.00000 1.99982 A36 1.90734 0.00001 0.00000 0.00009 0.00009 1.90743 A37 1.84542 0.00000 -0.00001 0.00000 -0.00001 1.84541 A38 1.92793 0.00000 0.00000 -0.00001 -0.00001 1.92792 A39 1.87394 -0.00001 0.00000 -0.00006 -0.00006 1.87388 A40 1.93127 0.00000 0.00000 0.00000 0.00000 1.93128 A41 1.97472 0.00000 0.00000 -0.00001 -0.00001 1.97471 A42 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A43 1.99982 0.00000 0.00000 0.00000 0.00000 1.99982 A44 2.08003 0.00000 0.00000 0.00000 0.00000 2.08003 A45 1.90732 0.00001 0.00000 0.00010 0.00010 1.90742 A46 1.84543 0.00000 0.00000 -0.00001 -0.00002 1.84542 A47 1.92793 0.00000 0.00000 -0.00001 -0.00001 1.92792 A48 1.87394 -0.00001 0.00000 -0.00006 -0.00006 1.87388 A49 1.93128 0.00000 0.00000 0.00000 0.00000 1.93128 A50 1.97472 0.00000 0.00000 -0.00001 -0.00001 1.97471 D1 1.75056 0.00000 0.00003 0.00005 0.00008 1.75064 D2 -2.33042 0.00000 0.00003 -0.00002 0.00001 -2.33041 D3 -0.32245 0.00001 0.00003 0.00008 0.00010 -0.32234 D4 -1.75050 0.00000 -0.00003 -0.00008 -0.00011 -1.75060 D5 2.33047 0.00000 -0.00003 0.00000 -0.00003 2.33044 D6 0.32249 -0.00001 -0.00002 -0.00010 -0.00012 0.32237 D7 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00003 D8 1.97785 -0.00001 0.00000 -0.00005 -0.00005 1.97779 D9 -2.20447 0.00001 0.00002 0.00006 0.00008 -2.20439 D10 -1.97774 0.00001 0.00001 0.00000 0.00001 -1.97773 D11 0.00006 0.00000 0.00000 -0.00003 -0.00002 0.00004 D12 2.10093 0.00001 0.00002 0.00008 0.00011 2.10104 D13 2.20454 -0.00001 -0.00001 -0.00010 -0.00010 2.20444 D14 -2.10085 -0.00001 -0.00002 -0.00012 -0.00014 -2.10098 D15 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 D16 -0.19624 0.00000 0.00001 0.00007 0.00008 -0.19616 D17 -2.29531 0.00000 0.00001 0.00011 0.00012 -2.29519 D18 1.88061 0.00000 0.00002 0.00009 0.00011 1.88071 D19 1.03556 0.00000 -0.00001 -0.00004 -0.00004 1.03552 D20 -0.97657 0.00000 -0.00001 0.00000 -0.00001 -0.97658 D21 -3.11895 0.00000 0.00000 0.00002 0.00002 -3.11893 D22 -3.02020 -0.00001 -0.00001 -0.00011 -0.00012 -3.02032 D23 1.25085 0.00000 -0.00002 -0.00007 -0.00009 1.25077 D24 -0.89152 0.00000 -0.00001 -0.00005 -0.00007 -0.89158 D25 -0.99438 0.00000 -0.00002 -0.00005 -0.00007 -0.99445 D26 -3.00651 0.00000 -0.00002 -0.00002 -0.00004 -3.00655 D27 1.13430 0.00000 -0.00002 0.00000 -0.00002 1.13428 D28 0.19614 0.00000 -0.00002 -0.00002 -0.00004 0.19610 D29 2.29521 0.00000 -0.00002 -0.00006 -0.00009 2.29513 D30 -1.88070 0.00000 -0.00003 -0.00004 -0.00007 -1.88077 D31 -1.03560 0.00000 0.00000 0.00006 0.00005 -1.03554 D32 0.97654 0.00000 0.00000 0.00002 0.00002 0.97656 D33 3.11891 0.00000 0.00000 0.00000 0.00000 3.11891 D34 3.02015 0.00001 0.00001 0.00013 0.00014 3.02029 D35 -1.25090 0.00000 0.00001 0.00010 0.00011 -1.25079 D36 0.89147 0.00000 0.00001 0.00008 0.00009 0.89156 D37 0.99433 0.00000 0.00001 0.00008 0.00009 0.99442 D38 3.00646 0.00000 0.00002 0.00004 0.00006 3.00652 D39 -1.13434 0.00000 0.00001 0.00002 0.00004 -1.13431 D40 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D41 2.05818 0.00000 0.00000 -0.00001 -0.00001 2.05817 D42 -2.11181 0.00000 0.00000 -0.00005 -0.00005 -2.11186 D43 -2.05820 0.00000 0.00000 0.00002 0.00002 -2.05818 D44 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D45 2.11319 0.00000 0.00000 -0.00003 -0.00003 2.11316 D46 2.11179 0.00000 0.00000 0.00006 0.00006 2.11185 D47 -2.11321 0.00000 0.00000 0.00004 0.00005 -2.11316 D48 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D49 -1.03879 0.00000 0.00000 0.00003 0.00003 -1.03876 D50 0.95496 0.00000 0.00000 0.00004 0.00003 0.95500 D51 3.11774 0.00000 0.00000 -0.00002 -0.00002 3.11771 D52 1.09048 0.00000 0.00000 0.00008 0.00008 1.09056 D53 3.08423 0.00000 0.00000 0.00009 0.00009 3.08431 D54 -1.03619 0.00000 0.00000 0.00003 0.00003 -1.03615 D55 3.12065 0.00000 0.00000 0.00007 0.00007 3.12072 D56 -1.16878 0.00000 0.00000 0.00008 0.00007 -1.16871 D57 0.99399 0.00000 0.00000 0.00002 0.00002 0.99401 D58 1.03881 0.00000 0.00000 -0.00004 -0.00005 1.03876 D59 -0.95495 0.00000 0.00000 -0.00005 -0.00005 -0.95500 D60 -3.11772 0.00000 0.00000 0.00000 0.00000 -3.11771 D61 -1.09045 0.00000 -0.00001 -0.00009 -0.00010 -1.09055 D62 -3.08421 0.00000 0.00000 -0.00009 -0.00010 -3.08431 D63 1.03621 0.00000 0.00000 -0.00004 -0.00005 1.03616 D64 -3.12063 0.00000 0.00000 -0.00008 -0.00008 -3.12072 D65 1.16879 0.00000 0.00000 -0.00008 -0.00008 1.16871 D66 -0.99398 0.00000 0.00000 -0.00003 -0.00003 -0.99401 D67 -2.12568 0.00000 0.00001 0.00002 0.00002 -2.12566 D68 2.12263 0.00000 0.00000 -0.00005 -0.00005 2.12258 D69 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D70 1.03108 0.00000 0.00000 0.00001 0.00002 1.03109 D71 -1.00380 0.00000 0.00000 -0.00005 -0.00005 -1.00385 D72 -3.13983 0.00000 0.00000 -0.00001 -0.00001 -3.13983 D73 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D74 -3.12519 0.00000 0.00000 0.00001 0.00001 -3.12518 D75 3.12519 0.00000 0.00000 -0.00001 0.00000 3.12518 D76 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D77 -1.03105 0.00000 0.00000 -0.00003 -0.00004 -1.03109 D78 1.00381 0.00000 0.00000 0.00004 0.00004 1.00385 D79 3.13984 0.00000 0.00000 -0.00001 -0.00001 3.13983 D80 2.12568 0.00000 0.00000 -0.00002 -0.00002 2.12566 D81 -2.12264 0.00000 0.00000 0.00006 0.00005 -2.12258 D82 0.01339 0.00000 0.00000 0.00001 0.00000 0.01340 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001178 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-3.744359D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0992 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4385 -DE/DX = 0.0001 ! ! R4 R(1,9) 1.4385 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.5575 -DE/DX = 0.0 ! ! R6 R(2,5) 1.1068 -DE/DX = 0.0 ! ! R7 R(2,9) 1.4437 -DE/DX = 0.0001 ! ! R8 R(2,18) 1.5538 -DE/DX = 0.0 ! ! R9 R(3,6) 1.1068 -DE/DX = 0.0 ! ! R10 R(3,8) 1.4438 -DE/DX = 0.0001 ! ! R11 R(3,22) 1.5538 -DE/DX = 0.0 ! ! R12 R(10,11) 1.5442 -DE/DX = 0.0 ! ! R13 R(10,12) 1.1048 -DE/DX = 0.0 ! ! R14 R(10,13) 1.1036 -DE/DX = 0.0 ! ! R15 R(10,18) 1.5507 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1048 -DE/DX = 0.0 ! ! R17 R(11,15) 1.1036 -DE/DX = 0.0 ! ! R18 R(11,22) 1.5507 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0782 -DE/DX = 0.0 ! ! R20 R(16,18) 1.5177 -DE/DX = 0.0 ! ! R21 R(16,20) 1.342 -DE/DX = 0.0 ! ! R22 R(18,19) 1.1071 -DE/DX = 0.0 ! ! R23 R(20,21) 1.0782 -DE/DX = 0.0 ! ! R24 R(20,22) 1.5177 -DE/DX = 0.0 ! ! R25 R(22,23) 1.1071 -DE/DX = 0.0 ! ! A1 A(4,1,7) 115.5495 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.5437 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.545 -DE/DX = 0.0 ! ! A4 A(7,1,8) 107.3405 -DE/DX = 0.0 ! ! A5 A(7,1,9) 107.3402 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.1838 -DE/DX = 0.0 ! ! A7 A(3,2,5) 114.1191 -DE/DX = 0.0 ! ! A8 A(3,2,9) 105.2185 -DE/DX = 0.0 ! ! A9 A(3,2,18) 109.6947 -DE/DX = 0.0 ! ! A10 A(5,2,9) 103.9663 -DE/DX = 0.0 ! ! A11 A(5,2,18) 111.7839 -DE/DX = 0.0 ! ! A12 A(9,2,18) 111.7705 -DE/DX = 0.0 ! ! A13 A(2,3,6) 114.1189 -DE/DX = 0.0 ! ! A14 A(2,3,8) 105.2189 -DE/DX = 0.0 ! ! A15 A(2,3,22) 109.6948 -DE/DX = 0.0 ! ! A16 A(6,3,8) 103.9669 -DE/DX = 0.0 ! ! A17 A(6,3,22) 111.7849 -DE/DX = 0.0 ! ! A18 A(8,3,22) 111.7685 -DE/DX = 0.0 ! ! A19 A(1,8,3) 109.4693 -DE/DX = 0.0 ! ! A20 A(1,9,2) 109.4695 -DE/DX = 0.0 ! ! A21 A(11,10,12) 110.9337 -DE/DX = 0.0 ! ! A22 A(11,10,13) 110.5386 -DE/DX = 0.0 ! ! A23 A(11,10,18) 109.997 -DE/DX = 0.0 ! ! A24 A(12,10,13) 106.5145 -DE/DX = 0.0 ! ! A25 A(12,10,18) 109.258 -DE/DX = 0.0 ! ! A26 A(13,10,18) 109.5277 -DE/DX = 0.0 ! ! A27 A(10,11,14) 110.9337 -DE/DX = 0.0 ! ! A28 A(10,11,15) 110.5385 -DE/DX = 0.0 ! ! A29 A(10,11,22) 109.9968 -DE/DX = 0.0 ! ! A30 A(14,11,15) 106.5148 -DE/DX = 0.0 ! ! A31 A(14,11,22) 109.2579 -DE/DX = 0.0 ! ! A32 A(15,11,22) 109.5278 -DE/DX = 0.0 ! ! A33 A(17,16,18) 119.1771 -DE/DX = 0.0 ! ! A34 A(17,16,20) 126.2354 -DE/DX = 0.0 ! ! A35 A(18,16,20) 114.581 -DE/DX = 0.0 ! ! A36 A(2,18,10) 109.2826 -DE/DX = 0.0 ! ! A37 A(2,18,16) 105.7346 -DE/DX = 0.0 ! ! A38 A(2,18,19) 110.4621 -DE/DX = 0.0 ! ! A39 A(10,18,16) 107.3691 -DE/DX = 0.0 ! ! A40 A(10,18,19) 110.6538 -DE/DX = 0.0 ! ! A41 A(16,18,19) 113.1434 -DE/DX = 0.0 ! ! A42 A(16,20,21) 126.2354 -DE/DX = 0.0 ! ! A43 A(16,20,22) 114.5811 -DE/DX = 0.0 ! ! A44 A(21,20,22) 119.177 -DE/DX = 0.0 ! ! A45 A(3,22,11) 109.2816 -DE/DX = 0.0 ! ! A46 A(3,22,20) 105.7356 -DE/DX = 0.0 ! ! A47 A(3,22,23) 110.4622 -DE/DX = 0.0 ! ! A48 A(11,22,20) 107.3691 -DE/DX = 0.0 ! ! A49 A(11,22,23) 110.6541 -DE/DX = 0.0 ! ! A50 A(20,22,23) 113.143 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 100.2995 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -133.5232 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) -18.4748 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -100.2962 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 133.5258 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) 18.4773 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0027 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 113.3223 -DE/DX = 0.0 ! ! D9 D(5,2,3,22) -126.3068 -DE/DX = 0.0 ! ! D10 D(9,2,3,6) -113.3161 -DE/DX = 0.0 ! ! D11 D(9,2,3,8) 0.0035 -DE/DX = 0.0 ! ! D12 D(9,2,3,22) 120.3744 -DE/DX = 0.0 ! ! D13 D(18,2,3,6) 126.3108 -DE/DX = 0.0 ! ! D14 D(18,2,3,8) -120.3696 -DE/DX = 0.0 ! ! D15 D(18,2,3,22) 0.0013 -DE/DX = 0.0 ! ! D16 D(3,2,9,1) -11.2436 -DE/DX = 0.0 ! ! D17 D(5,2,9,1) -131.5115 -DE/DX = 0.0 ! ! D18 D(18,2,9,1) 107.7509 -DE/DX = 0.0 ! ! D19 D(3,2,18,10) 59.3332 -DE/DX = 0.0 ! ! D20 D(3,2,18,16) -55.9536 -DE/DX = 0.0 ! ! D21 D(3,2,18,19) -178.7026 -DE/DX = 0.0 ! ! D22 D(5,2,18,10) -173.0446 -DE/DX = 0.0 ! ! D23 D(5,2,18,16) 71.6687 -DE/DX = 0.0 ! ! D24 D(5,2,18,19) -51.0803 -DE/DX = 0.0 ! ! D25 D(9,2,18,10) -56.9737 -DE/DX = 0.0 ! ! D26 D(9,2,18,16) -172.2605 -DE/DX = 0.0 ! ! D27 D(9,2,18,19) 64.9905 -DE/DX = 0.0 ! ! D28 D(2,3,8,1) 11.2378 -DE/DX = 0.0 ! ! D29 D(6,3,8,1) 131.5059 -DE/DX = 0.0 ! ! D30 D(22,3,8,1) -107.756 -DE/DX = 0.0 ! ! D31 D(2,3,22,11) -59.3353 -DE/DX = 0.0 ! ! D32 D(2,3,22,20) 55.9515 -DE/DX = 0.0 ! ! D33 D(2,3,22,23) 178.7006 -DE/DX = 0.0 ! ! D34 D(6,3,22,11) 173.0418 -DE/DX = 0.0 ! ! D35 D(6,3,22,20) -71.6714 -DE/DX = 0.0 ! ! D36 D(6,3,22,23) 51.0777 -DE/DX = 0.0 ! ! D37 D(8,3,22,11) 56.971 -DE/DX = 0.0 ! ! D38 D(8,3,22,20) 172.2577 -DE/DX = 0.0 ! ! D39 D(8,3,22,23) -64.9931 -DE/DX = 0.0 ! ! D40 D(12,10,11,14) -0.0008 -DE/DX = 0.0 ! ! D41 D(12,10,11,15) 117.9251 -DE/DX = 0.0 ! ! D42 D(12,10,11,22) -120.9978 -DE/DX = 0.0 ! ! D43 D(13,10,11,14) -117.9263 -DE/DX = 0.0 ! ! D44 D(13,10,11,15) -0.0005 -DE/DX = 0.0 ! ! D45 D(13,10,11,22) 121.0767 -DE/DX = 0.0 ! ! D46 D(18,10,11,14) 120.9964 -DE/DX = 0.0 ! ! D47 D(18,10,11,15) -121.0778 -DE/DX = 0.0 ! ! D48 D(18,10,11,22) -0.0006 -DE/DX = 0.0 ! ! D49 D(11,10,18,2) -59.5181 -DE/DX = 0.0 ! ! D50 D(11,10,18,16) 54.7154 -DE/DX = 0.0 ! ! D51 D(11,10,18,19) 178.6331 -DE/DX = 0.0 ! ! D52 D(12,10,18,2) 62.4797 -DE/DX = 0.0 ! ! D53 D(12,10,18,16) 176.7131 -DE/DX = 0.0 ! ! D54 D(12,10,18,19) -59.3691 -DE/DX = 0.0 ! ! D55 D(13,10,18,2) 178.8003 -DE/DX = 0.0 ! ! D56 D(13,10,18,16) -66.9662 -DE/DX = 0.0 ! ! D57 D(13,10,18,19) 56.9515 -DE/DX = 0.0 ! ! D58 D(10,11,22,3) 59.5195 -DE/DX = 0.0 ! ! D59 D(10,11,22,20) -54.7146 -DE/DX = 0.0 ! ! D60 D(10,11,22,23) -178.632 -DE/DX = 0.0 ! ! D61 D(14,11,22,3) -62.4783 -DE/DX = 0.0 ! ! D62 D(14,11,22,20) -176.7123 -DE/DX = 0.0 ! ! D63 D(14,11,22,23) 59.3703 -DE/DX = 0.0 ! ! D64 D(15,11,22,3) -178.7991 -DE/DX = 0.0 ! ! D65 D(15,11,22,20) 66.9668 -DE/DX = 0.0 ! ! D66 D(15,11,22,23) -56.9506 -DE/DX = 0.0 ! ! D67 D(17,16,18,2) -121.7926 -DE/DX = 0.0 ! ! D68 D(17,16,18,10) 121.6176 -DE/DX = 0.0 ! ! D69 D(17,16,18,19) -0.7678 -DE/DX = 0.0 ! ! D70 D(20,16,18,2) 59.0764 -DE/DX = 0.0 ! ! D71 D(20,16,18,10) -57.5134 -DE/DX = 0.0 ! ! D72 D(20,16,18,19) -179.8989 -DE/DX = 0.0 ! ! D73 D(17,16,20,21) 0.0006 -DE/DX = 0.0 ! ! D74 D(17,16,20,22) -179.0601 -DE/DX = 0.0 ! ! D75 D(18,16,20,21) 179.06 -DE/DX = 0.0 ! ! D76 D(18,16,20,22) -0.0007 -DE/DX = 0.0 ! ! D77 D(16,20,22,3) -59.075 -DE/DX = 0.0 ! ! D78 D(16,20,22,11) 57.5141 -DE/DX = 0.0 ! ! D79 D(16,20,22,23) 179.8997 -DE/DX = 0.0 ! ! D80 D(21,20,22,3) 121.7927 -DE/DX = 0.0 ! ! D81 D(21,20,22,11) -121.6181 -DE/DX = 0.0 ! ! D82 D(21,20,22,23) 0.7675 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.266118 -0.000039 0.392807 2 6 0 -0.407450 -0.778884 -0.822477 3 6 0 -0.407515 0.778593 -0.822722 4 1 0 -2.073839 0.000115 1.475017 5 1 0 -0.460722 -1.231330 -1.831193 6 1 0 -0.460871 1.230714 -1.831578 7 1 0 -3.325764 -0.000107 0.099444 8 8 0 -1.655945 1.157634 -0.204524 9 8 0 -1.655884 -1.157823 -0.204237 10 6 0 0.737877 -0.771805 1.435471 11 6 0 0.737812 0.772351 1.435213 12 1 0 -0.173648 -1.166489 1.919106 13 1 0 1.593364 -1.158859 2.015359 14 1 0 -0.173752 1.167122 1.918704 15 1 0 1.593262 1.159667 2.014978 16 6 0 2.034095 -0.671052 -0.667643 17 1 0 2.808571 -1.308401 -1.063150 18 6 0 0.815469 -1.302338 -0.019582 19 1 0 0.840875 -2.409125 -0.030855 20 6 0 2.034050 0.670985 -0.667861 21 1 0 2.808478 1.308258 -1.063584 22 6 0 0.815377 1.302403 -0.020022 23 1 0 0.840710 2.409187 -0.031673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.353329 0.000000 3 C 2.353334 1.557478 0.000000 4 H 1.099159 2.943157 2.943173 0.000000 5 H 3.117965 1.106821 2.249364 3.879385 0.000000 6 H 3.117940 2.249361 1.106820 3.879382 2.462044 7 H 1.099506 3.158004 3.157996 1.859978 3.667661 8 O 1.438514 2.385521 1.443751 2.082149 3.127581 9 O 1.438510 1.443746 2.385511 2.082163 2.020100 10 C 3.272118 2.531828 2.969022 2.916020 3.509828 11 C 3.272124 2.969027 2.531814 2.916045 4.015051 12 H 2.840532 2.778700 3.369816 2.273523 3.761829 13 H 4.344092 3.492985 3.976423 3.883757 4.361247 14 H 2.840532 3.369811 2.778671 2.273564 4.460566 15 H 4.344096 3.976429 3.492974 3.883781 4.972801 16 C 4.479581 2.448825 2.843762 4.681515 2.809248 17 H 5.439125 3.268196 3.841426 5.656186 3.359182 18 C 3.370790 1.553762 2.543816 3.504043 2.217124 19 H 3.954312 2.200605 3.513841 4.070337 2.514472 20 C 4.479590 2.843756 2.448836 4.681533 3.346047 21 H 5.439139 3.841418 3.268206 5.656214 4.210273 22 C 3.370814 2.543815 1.553759 3.504092 3.365794 23 H 3.954355 3.513840 2.200604 4.070422 4.264430 6 7 8 9 10 6 H 0.000000 7 H 3.667611 0.000000 8 O 2.020110 2.054521 0.000000 9 O 3.127524 2.054514 2.315458 0.000000 10 C 4.015058 4.346684 3.484638 2.927071 0.000000 11 C 3.509823 4.346680 2.926987 3.484703 1.544157 12 H 4.460572 3.821970 3.479735 2.589534 1.104787 13 H 4.972812 5.404744 4.566402 3.934999 1.103602 14 H 3.761794 3.821951 2.589418 3.479794 2.196365 15 H 4.361250 5.404736 3.934913 4.566469 2.190457 16 C 3.346089 5.455885 4.144269 3.750686 2.472534 17 H 4.210325 6.379132 5.172085 4.548820 3.289197 18 C 3.365817 4.342786 3.491927 2.482453 1.550699 19 H 4.264454 4.814689 4.357297 2.798146 2.200350 20 C 2.809299 5.455889 3.750676 4.144286 2.861069 21 H 3.359237 6.379136 4.548817 5.172095 3.854781 22 C 2.217134 4.342793 2.482424 3.491959 2.535114 23 H 2.514472 4.814706 2.798132 4.357330 3.504540 11 12 13 14 15 11 C 0.000000 12 H 2.196363 0.000000 13 H 2.190459 1.769648 0.000000 14 H 1.104788 2.333610 2.922708 0.000000 15 H 1.103602 2.922698 2.318526 1.769651 0.000000 16 C 2.861078 3.436693 2.762372 3.865574 3.277548 17 H 3.854788 4.219908 3.313051 4.890186 4.128342 18 C 2.535113 2.180669 2.183275 3.291465 3.287229 19 H 3.504536 2.525025 2.513244 4.197593 4.181842 20 C 2.472535 3.865571 3.277530 3.436693 2.762378 21 H 3.289201 4.890183 4.128324 4.219912 3.313061 22 C 1.550703 3.291475 3.287224 2.180673 2.183278 23 H 2.200357 4.197608 4.181839 2.525040 2.513248 16 17 18 19 20 16 C 0.000000 17 H 1.078171 0.000000 18 C 1.517747 2.249783 0.000000 19 H 2.202311 2.479729 1.107136 0.000000 20 C 1.342037 2.161968 2.408155 3.364004 0.000000 21 H 2.161968 2.616659 3.446337 4.330927 1.078171 22 C 2.408155 3.446336 2.604741 3.711631 1.517745 23 H 3.364000 4.330922 3.711631 4.818312 2.202304 21 22 23 21 H 0.000000 22 C 2.249780 0.000000 23 H 2.479717 1.107136 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.294436 -0.000009 0.336466 2 6 0 0.417646 0.778769 -0.850683 3 6 0 0.417642 -0.778708 -0.850739 4 1 0 2.118535 -0.000023 1.421459 5 1 0 0.455685 1.231090 -1.860144 6 1 0 0.455726 -1.230954 -1.860230 7 1 0 3.349527 -0.000023 0.027121 8 8 0 1.675256 -1.157729 -0.251434 9 8 0 1.675297 1.157729 -0.251428 10 6 0 -0.693425 0.772015 1.424318 11 6 0 -0.693429 -0.772142 1.424248 12 1 0 0.225322 1.166717 1.894072 13 1 0 -1.540034 1.159176 2.017021 14 1 0 0.225322 -1.166893 1.893955 15 1 0 -1.540035 -1.159350 2.016923 16 6 0 -2.021285 0.671062 -0.658954 17 1 0 -2.801623 1.308396 -1.042788 18 6 0 -0.792977 1.302374 -0.029462 19 1 0 -0.818504 2.409161 -0.040485 20 6 0 -2.021299 -0.670975 -0.659008 21 1 0 -2.801646 -1.308263 -1.042904 22 6 0 -0.793000 -1.302367 -0.029584 23 1 0 -0.818552 -2.409152 -0.040715 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948977 1.1849563 1.0822319 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16233 -1.10536 -1.04694 -0.97066 -0.95942 Alpha occ. eigenvalues -- -0.94987 -0.85908 -0.80712 -0.77378 -0.76133 Alpha occ. eigenvalues -- -0.66505 -0.64970 -0.63611 -0.61521 -0.56584 Alpha occ. eigenvalues -- -0.56242 -0.55612 -0.51826 -0.51800 -0.50281 Alpha occ. eigenvalues -- -0.49214 -0.48782 -0.47042 -0.46949 -0.43644 Alpha occ. eigenvalues -- -0.41417 -0.41379 -0.38132 -0.38061 -0.35622 Alpha virt. eigenvalues -- 0.02852 0.05999 0.08034 0.11105 0.12194 Alpha virt. eigenvalues -- 0.12542 0.13408 0.13939 0.14476 0.14675 Alpha virt. eigenvalues -- 0.15436 0.16559 0.17454 0.18612 0.19247 Alpha virt. eigenvalues -- 0.19605 0.20205 0.20288 0.20507 0.20908 Alpha virt. eigenvalues -- 0.22151 0.22223 0.22338 0.22459 0.23383 Alpha virt. eigenvalues -- 0.23427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.770527 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.897389 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.897387 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.888580 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862232 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862234 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 H 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 0.867796 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.486806 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.486800 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.256654 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.256651 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859137 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.866129 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859134 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.866130 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.172513 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.853453 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.122135 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.860109 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.172511 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.853453 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.122133 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.860109 Mulliken charges: 1 1 C 0.229473 2 C 0.102611 3 C 0.102613 4 H 0.111420 5 H 0.137768 6 H 0.137766 7 H 0.132204 8 O -0.486806 9 O -0.486800 10 C -0.256654 11 C -0.256651 12 H 0.140863 13 H 0.133871 14 H 0.140866 15 H 0.133870 16 C -0.172513 17 H 0.146547 18 C -0.122135 19 H 0.139891 20 C -0.172511 21 H 0.146547 22 C -0.122133 23 H 0.139891 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.473098 2 C 0.240379 3 C 0.240379 8 O -0.486806 9 O -0.486800 10 C 0.018081 11 C 0.018085 16 C -0.025966 18 C 0.017756 20 C -0.025964 22 C 0.017758 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6022 Y= 0.0000 Z= 0.4165 Tot= 1.6555 N-N= 3.891833239015D+02 E-N=-7.019189964947D+02 KE=-3.769931440212D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RPM6|ZDO|C9H12O2|ST4215|19-Oct-201 7|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,-2.2661176597,-0.0000387792,0.3928067162|C,-0.4074 502732,-0.7788844384,-0.8224767999|C,-0.4075149802,0.7785934074,-0.822 7218078|H,-2.0738392492,0.0001151872,1.4750172557|H,-0.4607219702,-1.2 313304243,-1.8311926393|H,-0.4608714291,1.2307137867,-1.8315776175|H,- 3.3257640968,-0.0001065316,0.0994435959|O,-1.6559447084,1.1576344569,- 0.204524267|O,-1.655884479,-1.1578234508,-0.2042367046|C,0.7378765759, -0.7718052725,1.4354712234|C,0.7378122495,0.7723513622,1.4352131776|H, -0.1736479726,-1.1664885356,1.9191058955|H,1.5933639077,-1.1588586153, 2.0153585712|H,-0.1737517744,1.1671218273,1.9187040198|H,1.5932623706, 1.159667482,2.0149783163|C,2.0340952816,-0.6710515079,-0.667643144|H,2 .8085706577,-1.3084007409,-1.0631503864|C,0.8154691623,-1.3023384276,- 0.0195820403|H,0.840874507,-2.4091250825,-0.0308552939|C,2.0340497813, 0.670985007,-0.6678614705|H,2.8084778604,1.3082584938,-1.0635842698|C, 0.815376676,1.3024027057,-0.0200216854|H,0.8407095627,2.4091870901,-0. 0316726452||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1136716|RMSD=6.45 2e-009|RMSF=1.966e-005|Dipole=0.6327561,0.0000294,0.1543339|PG=C01 [X( C9H12O2)]||@ Money is a good servant but a bad master. -- French Proverb Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 19 10:52:09 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=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=3900000,70=2,71=2,75=-5,116=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_pdt_optfreq_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.2661176597,-0.0000387792,0.3928067162 C,0,-0.4074502732,-0.7788844384,-0.8224767999 C,0,-0.4075149802,0.7785934074,-0.8227218078 H,0,-2.0738392492,0.0001151872,1.4750172557 H,0,-0.4607219702,-1.2313304243,-1.8311926393 H,0,-0.4608714291,1.2307137867,-1.8315776175 H,0,-3.3257640968,-0.0001065316,0.0994435959 O,0,-1.6559447084,1.1576344569,-0.204524267 O,0,-1.655884479,-1.1578234508,-0.2042367046 C,0,0.7378765759,-0.7718052725,1.4354712234 C,0,0.7378122495,0.7723513622,1.4352131776 H,0,-0.1736479726,-1.1664885356,1.9191058955 H,0,1.5933639077,-1.1588586153,2.0153585712 H,0,-0.1737517744,1.1671218273,1.9187040198 H,0,1.5932623706,1.159667482,2.0149783163 C,0,2.0340952816,-0.6710515079,-0.667643144 H,0,2.8085706577,-1.3084007409,-1.0631503864 C,0,0.8154691623,-1.3023384276,-0.0195820403 H,0,0.840874507,-2.4091250825,-0.0308552939 C,0,2.0340497813,0.670985007,-0.6678614705 H,0,2.8084778604,1.3082584938,-1.0635842698 C,0,0.815376676,1.3024027057,-0.0200216854 H,0,0.8407095627,2.4091870901,-0.0316726452 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0992 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0995 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4385 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4385 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5575 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.1068 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.4437 calculate D2E/DX2 analytically ! ! R8 R(2,18) 1.5538 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.1068 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.4438 calculate D2E/DX2 analytically ! ! R11 R(3,22) 1.5538 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.5442 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.1048 calculate D2E/DX2 analytically ! ! R14 R(10,13) 1.1036 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.5507 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1048 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.1036 calculate D2E/DX2 analytically ! ! R18 R(11,22) 1.5507 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.0782 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.5177 calculate D2E/DX2 analytically ! ! R21 R(16,20) 1.342 calculate D2E/DX2 analytically ! ! R22 R(18,19) 1.1071 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.0782 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.5177 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.1071 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 115.5495 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.5437 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.545 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 107.3405 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 107.3402 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.1838 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 114.1191 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 105.2185 calculate D2E/DX2 analytically ! ! A9 A(3,2,18) 109.6947 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 103.9663 calculate D2E/DX2 analytically ! ! A11 A(5,2,18) 111.7839 calculate D2E/DX2 analytically ! ! A12 A(9,2,18) 111.7705 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 114.1189 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 105.2189 calculate D2E/DX2 analytically ! ! A15 A(2,3,22) 109.6948 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 103.9669 calculate D2E/DX2 analytically ! ! A17 A(6,3,22) 111.7849 calculate D2E/DX2 analytically ! ! A18 A(8,3,22) 111.7685 calculate D2E/DX2 analytically ! ! A19 A(1,8,3) 109.4693 calculate D2E/DX2 analytically ! ! A20 A(1,9,2) 109.4695 calculate D2E/DX2 analytically ! ! A21 A(11,10,12) 110.9337 calculate D2E/DX2 analytically ! ! A22 A(11,10,13) 110.5386 calculate D2E/DX2 analytically ! ! A23 A(11,10,18) 109.997 calculate D2E/DX2 analytically ! ! A24 A(12,10,13) 106.5145 calculate D2E/DX2 analytically ! ! A25 A(12,10,18) 109.258 calculate D2E/DX2 analytically ! ! A26 A(13,10,18) 109.5277 calculate D2E/DX2 analytically ! ! A27 A(10,11,14) 110.9337 calculate D2E/DX2 analytically ! ! A28 A(10,11,15) 110.5385 calculate D2E/DX2 analytically ! ! A29 A(10,11,22) 109.9968 calculate D2E/DX2 analytically ! ! A30 A(14,11,15) 106.5148 calculate D2E/DX2 analytically ! ! A31 A(14,11,22) 109.2579 calculate D2E/DX2 analytically ! ! A32 A(15,11,22) 109.5278 calculate D2E/DX2 analytically ! ! A33 A(17,16,18) 119.1771 calculate D2E/DX2 analytically ! ! A34 A(17,16,20) 126.2354 calculate D2E/DX2 analytically ! ! A35 A(18,16,20) 114.581 calculate D2E/DX2 analytically ! ! A36 A(2,18,10) 109.2826 calculate D2E/DX2 analytically ! ! A37 A(2,18,16) 105.7346 calculate D2E/DX2 analytically ! ! A38 A(2,18,19) 110.4621 calculate D2E/DX2 analytically ! ! A39 A(10,18,16) 107.3691 calculate D2E/DX2 analytically ! ! A40 A(10,18,19) 110.6538 calculate D2E/DX2 analytically ! ! A41 A(16,18,19) 113.1434 calculate D2E/DX2 analytically ! ! A42 A(16,20,21) 126.2354 calculate D2E/DX2 analytically ! ! A43 A(16,20,22) 114.5811 calculate D2E/DX2 analytically ! ! A44 A(21,20,22) 119.177 calculate D2E/DX2 analytically ! ! A45 A(3,22,11) 109.2816 calculate D2E/DX2 analytically ! ! A46 A(3,22,20) 105.7356 calculate D2E/DX2 analytically ! ! A47 A(3,22,23) 110.4622 calculate D2E/DX2 analytically ! ! A48 A(11,22,20) 107.3691 calculate D2E/DX2 analytically ! ! A49 A(11,22,23) 110.6541 calculate D2E/DX2 analytically ! ! A50 A(20,22,23) 113.143 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 100.2995 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -133.5232 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) -18.4748 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -100.2962 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,2) 133.5258 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) 18.4773 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) 0.0027 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) 113.3223 calculate D2E/DX2 analytically ! ! D9 D(5,2,3,22) -126.3068 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,6) -113.3161 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,8) 0.0035 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,22) 120.3744 calculate D2E/DX2 analytically ! ! D13 D(18,2,3,6) 126.3108 calculate D2E/DX2 analytically ! ! D14 D(18,2,3,8) -120.3696 calculate D2E/DX2 analytically ! ! D15 D(18,2,3,22) 0.0013 calculate D2E/DX2 analytically ! ! D16 D(3,2,9,1) -11.2436 calculate D2E/DX2 analytically ! ! D17 D(5,2,9,1) -131.5115 calculate D2E/DX2 analytically ! ! D18 D(18,2,9,1) 107.7509 calculate D2E/DX2 analytically ! ! D19 D(3,2,18,10) 59.3332 calculate D2E/DX2 analytically ! ! D20 D(3,2,18,16) -55.9536 calculate D2E/DX2 analytically ! ! D21 D(3,2,18,19) -178.7026 calculate D2E/DX2 analytically ! ! D22 D(5,2,18,10) -173.0446 calculate D2E/DX2 analytically ! ! D23 D(5,2,18,16) 71.6687 calculate D2E/DX2 analytically ! ! D24 D(5,2,18,19) -51.0803 calculate D2E/DX2 analytically ! ! D25 D(9,2,18,10) -56.9737 calculate D2E/DX2 analytically ! ! D26 D(9,2,18,16) -172.2605 calculate D2E/DX2 analytically ! ! D27 D(9,2,18,19) 64.9905 calculate D2E/DX2 analytically ! ! D28 D(2,3,8,1) 11.2378 calculate D2E/DX2 analytically ! ! D29 D(6,3,8,1) 131.5059 calculate D2E/DX2 analytically ! ! D30 D(22,3,8,1) -107.756 calculate D2E/DX2 analytically ! ! D31 D(2,3,22,11) -59.3353 calculate D2E/DX2 analytically ! ! D32 D(2,3,22,20) 55.9515 calculate D2E/DX2 analytically ! ! D33 D(2,3,22,23) 178.7006 calculate D2E/DX2 analytically ! ! D34 D(6,3,22,11) 173.0418 calculate D2E/DX2 analytically ! ! D35 D(6,3,22,20) -71.6714 calculate D2E/DX2 analytically ! ! D36 D(6,3,22,23) 51.0777 calculate D2E/DX2 analytically ! ! D37 D(8,3,22,11) 56.971 calculate D2E/DX2 analytically ! ! D38 D(8,3,22,20) 172.2577 calculate D2E/DX2 analytically ! ! D39 D(8,3,22,23) -64.9931 calculate D2E/DX2 analytically ! ! D40 D(12,10,11,14) -0.0008 calculate D2E/DX2 analytically ! ! D41 D(12,10,11,15) 117.9251 calculate D2E/DX2 analytically ! ! D42 D(12,10,11,22) -120.9978 calculate D2E/DX2 analytically ! ! D43 D(13,10,11,14) -117.9263 calculate D2E/DX2 analytically ! ! D44 D(13,10,11,15) -0.0005 calculate D2E/DX2 analytically ! ! D45 D(13,10,11,22) 121.0767 calculate D2E/DX2 analytically ! ! D46 D(18,10,11,14) 120.9964 calculate D2E/DX2 analytically ! ! D47 D(18,10,11,15) -121.0778 calculate D2E/DX2 analytically ! ! D48 D(18,10,11,22) -0.0006 calculate D2E/DX2 analytically ! ! D49 D(11,10,18,2) -59.5181 calculate D2E/DX2 analytically ! ! D50 D(11,10,18,16) 54.7154 calculate D2E/DX2 analytically ! ! D51 D(11,10,18,19) 178.6331 calculate D2E/DX2 analytically ! ! D52 D(12,10,18,2) 62.4797 calculate D2E/DX2 analytically ! ! D53 D(12,10,18,16) 176.7131 calculate D2E/DX2 analytically ! ! D54 D(12,10,18,19) -59.3691 calculate D2E/DX2 analytically ! ! D55 D(13,10,18,2) 178.8003 calculate D2E/DX2 analytically ! ! D56 D(13,10,18,16) -66.9662 calculate D2E/DX2 analytically ! ! D57 D(13,10,18,19) 56.9515 calculate D2E/DX2 analytically ! ! D58 D(10,11,22,3) 59.5195 calculate D2E/DX2 analytically ! ! D59 D(10,11,22,20) -54.7146 calculate D2E/DX2 analytically ! ! D60 D(10,11,22,23) -178.632 calculate D2E/DX2 analytically ! ! D61 D(14,11,22,3) -62.4783 calculate D2E/DX2 analytically ! ! D62 D(14,11,22,20) -176.7123 calculate D2E/DX2 analytically ! ! D63 D(14,11,22,23) 59.3703 calculate D2E/DX2 analytically ! ! D64 D(15,11,22,3) -178.7991 calculate D2E/DX2 analytically ! ! D65 D(15,11,22,20) 66.9668 calculate D2E/DX2 analytically ! ! D66 D(15,11,22,23) -56.9506 calculate D2E/DX2 analytically ! ! D67 D(17,16,18,2) -121.7926 calculate D2E/DX2 analytically ! ! D68 D(17,16,18,10) 121.6176 calculate D2E/DX2 analytically ! ! D69 D(17,16,18,19) -0.7678 calculate D2E/DX2 analytically ! ! D70 D(20,16,18,2) 59.0764 calculate D2E/DX2 analytically ! ! D71 D(20,16,18,10) -57.5134 calculate D2E/DX2 analytically ! ! D72 D(20,16,18,19) -179.8989 calculate D2E/DX2 analytically ! ! D73 D(17,16,20,21) 0.0006 calculate D2E/DX2 analytically ! ! D74 D(17,16,20,22) -179.0601 calculate D2E/DX2 analytically ! ! D75 D(18,16,20,21) 179.06 calculate D2E/DX2 analytically ! ! D76 D(18,16,20,22) -0.0007 calculate D2E/DX2 analytically ! ! D77 D(16,20,22,3) -59.075 calculate D2E/DX2 analytically ! ! D78 D(16,20,22,11) 57.5141 calculate D2E/DX2 analytically ! ! D79 D(16,20,22,23) 179.8997 calculate D2E/DX2 analytically ! ! D80 D(21,20,22,3) 121.7927 calculate D2E/DX2 analytically ! ! D81 D(21,20,22,11) -121.6181 calculate D2E/DX2 analytically ! ! D82 D(21,20,22,23) 0.7675 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.266118 -0.000039 0.392807 2 6 0 -0.407450 -0.778884 -0.822477 3 6 0 -0.407515 0.778593 -0.822722 4 1 0 -2.073839 0.000115 1.475017 5 1 0 -0.460722 -1.231330 -1.831193 6 1 0 -0.460871 1.230714 -1.831578 7 1 0 -3.325764 -0.000107 0.099444 8 8 0 -1.655945 1.157634 -0.204524 9 8 0 -1.655884 -1.157823 -0.204237 10 6 0 0.737877 -0.771805 1.435471 11 6 0 0.737812 0.772351 1.435213 12 1 0 -0.173648 -1.166489 1.919106 13 1 0 1.593364 -1.158859 2.015359 14 1 0 -0.173752 1.167122 1.918704 15 1 0 1.593262 1.159667 2.014978 16 6 0 2.034095 -0.671052 -0.667643 17 1 0 2.808571 -1.308401 -1.063150 18 6 0 0.815469 -1.302338 -0.019582 19 1 0 0.840875 -2.409125 -0.030855 20 6 0 2.034050 0.670985 -0.667861 21 1 0 2.808478 1.308258 -1.063584 22 6 0 0.815377 1.302403 -0.020022 23 1 0 0.840710 2.409187 -0.031673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.353329 0.000000 3 C 2.353334 1.557478 0.000000 4 H 1.099159 2.943157 2.943173 0.000000 5 H 3.117965 1.106821 2.249364 3.879385 0.000000 6 H 3.117940 2.249361 1.106820 3.879382 2.462044 7 H 1.099506 3.158004 3.157996 1.859978 3.667661 8 O 1.438514 2.385521 1.443751 2.082149 3.127581 9 O 1.438510 1.443746 2.385511 2.082163 2.020100 10 C 3.272118 2.531828 2.969022 2.916020 3.509828 11 C 3.272124 2.969027 2.531814 2.916045 4.015051 12 H 2.840532 2.778700 3.369816 2.273523 3.761829 13 H 4.344092 3.492985 3.976423 3.883757 4.361247 14 H 2.840532 3.369811 2.778671 2.273564 4.460566 15 H 4.344096 3.976429 3.492974 3.883781 4.972801 16 C 4.479581 2.448825 2.843762 4.681515 2.809248 17 H 5.439125 3.268196 3.841426 5.656186 3.359182 18 C 3.370790 1.553762 2.543816 3.504043 2.217124 19 H 3.954312 2.200605 3.513841 4.070337 2.514472 20 C 4.479590 2.843756 2.448836 4.681533 3.346047 21 H 5.439139 3.841418 3.268206 5.656214 4.210273 22 C 3.370814 2.543815 1.553759 3.504092 3.365794 23 H 3.954355 3.513840 2.200604 4.070422 4.264430 6 7 8 9 10 6 H 0.000000 7 H 3.667611 0.000000 8 O 2.020110 2.054521 0.000000 9 O 3.127524 2.054514 2.315458 0.000000 10 C 4.015058 4.346684 3.484638 2.927071 0.000000 11 C 3.509823 4.346680 2.926987 3.484703 1.544157 12 H 4.460572 3.821970 3.479735 2.589534 1.104787 13 H 4.972812 5.404744 4.566402 3.934999 1.103602 14 H 3.761794 3.821951 2.589418 3.479794 2.196365 15 H 4.361250 5.404736 3.934913 4.566469 2.190457 16 C 3.346089 5.455885 4.144269 3.750686 2.472534 17 H 4.210325 6.379132 5.172085 4.548820 3.289197 18 C 3.365817 4.342786 3.491927 2.482453 1.550699 19 H 4.264454 4.814689 4.357297 2.798146 2.200350 20 C 2.809299 5.455889 3.750676 4.144286 2.861069 21 H 3.359237 6.379136 4.548817 5.172095 3.854781 22 C 2.217134 4.342793 2.482424 3.491959 2.535114 23 H 2.514472 4.814706 2.798132 4.357330 3.504540 11 12 13 14 15 11 C 0.000000 12 H 2.196363 0.000000 13 H 2.190459 1.769648 0.000000 14 H 1.104788 2.333610 2.922708 0.000000 15 H 1.103602 2.922698 2.318526 1.769651 0.000000 16 C 2.861078 3.436693 2.762372 3.865574 3.277548 17 H 3.854788 4.219908 3.313051 4.890186 4.128342 18 C 2.535113 2.180669 2.183275 3.291465 3.287229 19 H 3.504536 2.525025 2.513244 4.197593 4.181842 20 C 2.472535 3.865571 3.277530 3.436693 2.762378 21 H 3.289201 4.890183 4.128324 4.219912 3.313061 22 C 1.550703 3.291475 3.287224 2.180673 2.183278 23 H 2.200357 4.197608 4.181839 2.525040 2.513248 16 17 18 19 20 16 C 0.000000 17 H 1.078171 0.000000 18 C 1.517747 2.249783 0.000000 19 H 2.202311 2.479729 1.107136 0.000000 20 C 1.342037 2.161968 2.408155 3.364004 0.000000 21 H 2.161968 2.616659 3.446337 4.330927 1.078171 22 C 2.408155 3.446336 2.604741 3.711631 1.517745 23 H 3.364000 4.330922 3.711631 4.818312 2.202304 21 22 23 21 H 0.000000 22 C 2.249780 0.000000 23 H 2.479717 1.107136 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.294436 -0.000009 0.336466 2 6 0 0.417646 0.778769 -0.850683 3 6 0 0.417642 -0.778708 -0.850739 4 1 0 2.118535 -0.000023 1.421459 5 1 0 0.455685 1.231090 -1.860144 6 1 0 0.455726 -1.230954 -1.860230 7 1 0 3.349527 -0.000023 0.027121 8 8 0 1.675256 -1.157729 -0.251434 9 8 0 1.675297 1.157729 -0.251428 10 6 0 -0.693425 0.772015 1.424318 11 6 0 -0.693429 -0.772142 1.424248 12 1 0 0.225322 1.166717 1.894072 13 1 0 -1.540034 1.159176 2.017021 14 1 0 0.225322 -1.166893 1.893955 15 1 0 -1.540035 -1.159350 2.016923 16 6 0 -2.021285 0.671062 -0.658954 17 1 0 -2.801623 1.308396 -1.042788 18 6 0 -0.792977 1.302374 -0.029462 19 1 0 -0.818504 2.409161 -0.040485 20 6 0 -2.021299 -0.670975 -0.659008 21 1 0 -2.801646 -1.308263 -1.042904 22 6 0 -0.793000 -1.302367 -0.029584 23 1 0 -0.818552 -2.409152 -0.040715 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948977 1.1849563 1.0822319 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1833239015 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\exo_pdt_optfreq_PM6.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=911121. 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(RPM6) = -0.113671574750 A.U. after 2 cycles NFock= 1 Conv=0.84D-09 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=1.90D-01 Max=2.47D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.79D-02 Max=1.39D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=4.53D-03 Max=5.05D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=6.55D-04 Max=3.92D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.22D-04 Max=9.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=2.09D-05 Max=1.19D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.28D-06 Max=1.90D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 30 RMS=4.04D-07 Max=2.32D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 3 RMS=4.46D-08 Max=2.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.05D-09 Max=4.24D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 66.80 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16233 -1.10536 -1.04694 -0.97066 -0.95942 Alpha occ. eigenvalues -- -0.94987 -0.85908 -0.80712 -0.77378 -0.76133 Alpha occ. eigenvalues -- -0.66505 -0.64970 -0.63611 -0.61521 -0.56584 Alpha occ. eigenvalues -- -0.56242 -0.55612 -0.51826 -0.51800 -0.50281 Alpha occ. eigenvalues -- -0.49214 -0.48782 -0.47042 -0.46949 -0.43644 Alpha occ. eigenvalues -- -0.41417 -0.41379 -0.38132 -0.38061 -0.35622 Alpha virt. eigenvalues -- 0.02852 0.05999 0.08034 0.11105 0.12194 Alpha virt. eigenvalues -- 0.12542 0.13408 0.13939 0.14476 0.14675 Alpha virt. eigenvalues -- 0.15436 0.16559 0.17454 0.18612 0.19247 Alpha virt. eigenvalues -- 0.19605 0.20205 0.20288 0.20507 0.20908 Alpha virt. eigenvalues -- 0.22151 0.22223 0.22338 0.22459 0.23383 Alpha virt. eigenvalues -- 0.23427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.770527 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.897389 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.897387 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.888580 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862232 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862234 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 H 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 0.867796 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.486806 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.486800 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.256654 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.256651 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859137 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.866129 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859134 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.866130 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.172513 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.853453 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.122135 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.860109 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.172511 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.853453 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.122133 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.860109 Mulliken charges: 1 1 C 0.229473 2 C 0.102611 3 C 0.102613 4 H 0.111420 5 H 0.137768 6 H 0.137766 7 H 0.132204 8 O -0.486806 9 O -0.486800 10 C -0.256654 11 C -0.256651 12 H 0.140863 13 H 0.133871 14 H 0.140866 15 H 0.133870 16 C -0.172513 17 H 0.146547 18 C -0.122135 19 H 0.139891 20 C -0.172511 21 H 0.146547 22 C -0.122133 23 H 0.139891 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.473098 2 C 0.240379 3 C 0.240379 8 O -0.486806 9 O -0.486800 10 C 0.018081 11 C 0.018085 16 C -0.025966 18 C 0.017756 20 C -0.025964 22 C 0.017758 APT charges: 1 1 C 0.477895 2 C 0.263371 3 C 0.263362 4 H 0.041662 5 H 0.093382 6 H 0.093378 7 H 0.104504 8 O -0.647338 9 O -0.647340 10 C -0.254586 11 C -0.254582 12 H 0.132288 13 H 0.127459 14 H 0.132291 15 H 0.127458 16 C -0.194433 17 H 0.168840 18 C -0.125199 19 H 0.124172 20 C -0.194430 21 H 0.168840 22 C -0.125197 23 H 0.124172 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.624062 2 C 0.356753 3 C 0.356740 8 O -0.647338 9 O -0.647340 10 C 0.005161 11 C 0.005167 16 C -0.025594 18 C -0.001027 20 C -0.025590 22 C -0.001025 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6022 Y= 0.0000 Z= 0.4165 Tot= 1.6555 N-N= 3.891833239015D+02 E-N=-7.019189964887D+02 KE=-3.769931440315D+01 Exact polarizability: 71.187 0.000 75.883 6.263 0.001 53.327 Approx polarizability: 51.219 0.000 61.836 7.414 0.001 38.402 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 --- -4.2142 -3.2942 -2.5803 -0.0025 0.1141 0.1389 Low frequencies --- 103.8903 156.0632 226.4356 Diagonal vibrational polarizability: 13.9700257 5.5491204 18.8416443 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 -- 103.8903 156.0632 226.4356 Red. masses -- 5.0759 2.3794 4.3520 Frc consts -- 0.0323 0.0341 0.1315 IR Inten -- 0.1650 15.2431 7.4736 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.16 0.00 -0.20 0.00 0.21 -0.05 0.00 0.07 2 6 -0.02 -0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.08 3 6 0.02 -0.03 0.05 0.00 0.00 -0.04 0.00 0.00 -0.08 4 1 0.00 0.42 0.00 -0.65 0.00 0.13 0.11 0.00 0.10 5 1 -0.19 -0.09 -0.08 -0.02 0.01 -0.04 0.14 0.02 -0.06 6 1 0.19 -0.09 0.08 -0.02 -0.01 -0.04 0.14 -0.02 -0.06 7 1 0.00 0.05 0.00 -0.07 0.00 0.64 -0.08 0.00 -0.06 8 8 -0.06 0.04 0.29 0.03 0.03 -0.10 -0.12 -0.02 0.18 9 8 0.06 0.04 -0.29 0.03 -0.03 -0.10 -0.12 0.02 0.18 10 6 0.08 -0.14 0.04 0.05 0.00 0.00 0.21 0.00 -0.12 11 6 -0.08 -0.14 -0.04 0.05 0.00 0.00 0.21 0.00 -0.12 12 1 0.13 -0.26 0.03 0.05 0.01 -0.01 0.29 0.01 -0.28 13 1 0.14 -0.10 0.10 0.05 0.00 0.01 0.32 0.00 0.03 14 1 -0.13 -0.26 -0.03 0.05 -0.01 -0.01 0.29 -0.01 -0.27 15 1 -0.14 -0.10 -0.10 0.05 0.00 0.01 0.32 0.00 0.02 16 6 0.02 0.07 0.06 0.00 0.00 0.04 -0.08 0.00 0.05 17 1 0.04 0.14 0.12 -0.01 0.00 0.07 -0.14 0.00 0.17 18 6 0.06 -0.03 0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 19 1 0.12 -0.03 0.17 0.02 0.00 0.00 -0.02 0.00 -0.12 20 6 -0.02 0.07 -0.06 0.00 0.00 0.04 -0.08 0.00 0.05 21 1 -0.04 0.14 -0.12 -0.01 0.00 0.07 -0.14 0.00 0.17 22 6 -0.06 -0.03 -0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 23 1 -0.12 -0.03 -0.17 0.02 0.00 0.00 -0.02 0.00 -0.12 4 5 6 A A A Frequencies -- 230.7488 332.6873 349.4364 Red. masses -- 1.8277 4.4809 2.8149 Frc consts -- 0.0573 0.2922 0.2025 IR Inten -- 0.2267 0.6233 2.4484 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.11 0.00 -0.08 0.00 -0.02 2 6 0.00 0.00 -0.01 -0.04 -0.20 -0.06 -0.08 0.01 0.02 3 6 0.00 0.00 0.01 0.04 -0.20 0.06 -0.08 -0.01 0.02 4 1 0.00 -0.03 0.00 0.00 0.02 0.00 -0.06 0.00 -0.02 5 1 0.02 -0.02 -0.02 -0.03 -0.33 -0.12 -0.12 0.00 0.02 6 1 -0.02 -0.01 0.02 0.03 -0.33 0.12 -0.12 0.00 0.02 7 1 0.00 0.06 0.00 0.00 0.30 0.00 -0.09 0.00 -0.04 8 8 0.04 0.02 -0.05 0.20 0.03 -0.09 -0.08 -0.01 -0.01 9 8 -0.04 0.02 0.05 -0.20 0.03 0.09 -0.08 0.01 -0.01 10 6 0.17 0.01 -0.02 -0.02 -0.05 -0.01 0.12 0.00 0.07 11 6 -0.17 0.01 0.02 0.02 -0.05 0.01 0.12 0.00 0.07 12 1 0.37 -0.18 -0.24 -0.09 -0.01 0.08 0.18 0.00 -0.05 13 1 0.40 0.22 0.16 -0.10 -0.07 -0.11 0.20 0.00 0.19 14 1 -0.37 -0.18 0.24 0.09 -0.01 -0.08 0.18 0.00 -0.05 15 1 -0.40 0.22 -0.16 0.10 -0.07 0.11 0.20 0.00 0.19 16 6 -0.01 -0.03 0.02 0.02 0.17 -0.01 0.10 0.00 -0.16 17 1 -0.03 -0.04 0.05 0.08 0.22 -0.02 0.25 0.00 -0.45 18 6 0.00 -0.01 -0.01 0.08 -0.02 -0.02 -0.03 0.00 0.09 19 1 -0.03 -0.01 -0.03 0.31 -0.01 0.00 -0.06 0.00 0.14 20 6 0.01 -0.03 -0.02 -0.02 0.17 0.01 0.10 0.00 -0.16 21 1 0.03 -0.04 -0.05 -0.08 0.22 0.02 0.25 0.00 -0.45 22 6 0.00 -0.01 0.01 -0.08 -0.02 0.02 -0.03 0.00 0.09 23 1 0.03 -0.01 0.03 -0.31 -0.01 0.00 -0.06 0.00 0.14 7 8 9 A A A Frequencies -- 371.7463 457.1806 534.4726 Red. masses -- 3.4000 4.1081 3.2030 Frc consts -- 0.2768 0.5059 0.5391 IR Inten -- 0.6524 2.3310 0.0188 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.13 0.00 0.06 0.00 0.04 0.00 2 6 0.08 0.06 -0.03 0.00 0.00 0.16 0.12 -0.01 -0.05 3 6 -0.08 0.06 0.03 0.00 0.00 0.16 -0.12 -0.01 0.05 4 1 0.00 0.02 0.00 0.04 0.00 0.05 0.00 0.01 0.00 5 1 0.14 0.05 -0.03 0.00 -0.03 0.14 0.21 -0.07 -0.07 6 1 -0.14 0.05 0.03 0.00 0.03 0.14 -0.21 -0.07 0.07 7 1 0.00 -0.03 0.00 0.16 0.00 0.16 0.00 -0.09 0.00 8 8 -0.05 0.08 -0.04 0.15 0.04 -0.04 -0.08 0.10 -0.05 9 8 0.05 0.08 0.04 0.15 -0.04 -0.04 0.08 0.10 0.05 10 6 0.02 -0.13 -0.06 0.07 0.00 -0.03 0.00 0.00 -0.03 11 6 -0.02 -0.13 0.06 0.07 0.00 -0.03 0.00 0.00 0.03 12 1 0.02 -0.14 -0.05 0.21 -0.02 -0.28 -0.11 0.05 0.13 13 1 0.01 -0.09 -0.10 0.25 0.02 0.19 -0.13 0.01 -0.22 14 1 -0.02 -0.14 0.05 0.21 0.02 -0.28 0.11 0.05 -0.13 15 1 -0.01 -0.09 0.10 0.25 -0.02 0.19 0.13 0.01 0.22 16 6 0.12 -0.01 -0.20 -0.17 0.00 -0.09 0.02 -0.07 0.15 17 1 0.29 0.02 -0.49 -0.13 0.02 -0.13 -0.07 0.01 0.46 18 6 0.07 -0.03 -0.06 -0.17 -0.03 -0.01 0.14 -0.06 -0.06 19 1 0.02 -0.03 0.05 -0.25 -0.03 -0.04 0.14 -0.06 -0.11 20 6 -0.12 -0.01 0.20 -0.17 0.00 -0.09 -0.02 -0.07 -0.15 21 1 -0.29 0.02 0.49 -0.13 -0.02 -0.13 0.07 0.01 -0.46 22 6 -0.07 -0.03 0.06 -0.17 0.03 -0.01 -0.14 -0.06 0.06 23 1 -0.02 -0.03 -0.05 -0.25 0.03 -0.04 -0.14 -0.06 0.11 10 11 12 A A A Frequencies -- 570.4890 622.2523 691.0976 Red. masses -- 4.4284 6.3791 7.2667 Frc consts -- 0.8492 1.4553 2.0449 IR Inten -- 0.1527 3.0261 0.0225 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.00 -0.02 0.00 -0.02 0.23 0.00 0.20 2 6 0.00 -0.07 0.09 -0.10 0.04 0.19 -0.13 -0.07 -0.12 3 6 0.00 -0.07 -0.09 -0.10 -0.04 0.19 -0.13 0.07 -0.12 4 1 0.00 0.04 0.00 -0.04 0.00 -0.02 0.57 0.00 0.24 5 1 -0.11 -0.02 0.10 -0.09 -0.20 0.07 0.06 0.17 0.00 6 1 0.11 -0.02 -0.10 -0.09 0.20 0.07 0.06 -0.17 0.00 7 1 0.00 0.06 0.00 -0.02 0.00 -0.01 0.19 0.00 -0.04 8 8 0.01 0.03 -0.01 0.00 0.00 -0.02 -0.05 0.38 -0.02 9 8 -0.01 0.03 0.01 0.00 0.00 -0.02 -0.05 -0.38 -0.02 10 6 0.03 0.17 0.18 -0.01 0.04 -0.20 -0.01 0.00 0.00 11 6 -0.03 0.17 -0.18 -0.01 -0.04 -0.20 -0.01 0.00 0.00 12 1 -0.01 0.11 0.28 0.03 -0.09 -0.16 -0.02 -0.01 0.03 13 1 0.01 0.14 0.17 0.03 -0.07 -0.07 -0.03 -0.01 -0.02 14 1 0.01 0.11 -0.28 0.03 0.09 -0.16 -0.02 0.01 0.03 15 1 -0.01 0.14 -0.17 0.03 0.07 -0.07 -0.03 0.01 -0.02 16 6 0.18 -0.12 -0.02 0.16 0.01 0.08 0.04 0.00 0.02 17 1 0.37 0.00 -0.21 -0.01 -0.17 0.09 0.07 -0.03 -0.10 18 6 0.09 -0.05 0.15 -0.02 0.35 -0.02 0.00 0.04 0.02 19 1 0.04 -0.05 0.00 -0.08 0.33 -0.06 0.06 0.04 0.03 20 6 -0.18 -0.12 0.02 0.16 -0.01 0.08 0.04 0.00 0.02 21 1 -0.37 0.00 0.21 -0.01 0.17 0.09 0.07 0.03 -0.10 22 6 -0.09 -0.05 -0.15 -0.02 -0.35 -0.02 0.00 -0.04 0.02 23 1 -0.04 -0.05 0.00 -0.08 -0.33 -0.06 0.06 -0.04 0.03 13 14 15 A A A Frequencies -- 748.8843 793.6900 826.8743 Red. masses -- 5.6993 1.2884 1.5248 Frc consts -- 1.8832 0.4782 0.6142 IR Inten -- 0.9763 19.0995 58.6014 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 -0.04 0.21 -0.20 -0.01 0.00 0.03 -0.03 -0.02 0.06 3 6 0.04 0.21 0.20 -0.01 0.00 0.03 -0.03 0.02 0.06 4 1 0.00 0.01 0.00 0.01 0.00 0.00 0.02 0.00 0.00 5 1 -0.05 0.18 -0.21 -0.02 -0.04 0.02 -0.05 -0.08 0.02 6 1 0.05 0.18 0.21 -0.02 0.04 0.02 -0.05 0.08 0.02 7 1 0.00 0.29 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.04 8 8 0.17 -0.13 0.04 0.00 0.00 0.00 -0.02 0.03 -0.01 9 8 -0.17 -0.13 -0.04 0.00 0.00 0.00 -0.02 -0.03 -0.01 10 6 0.04 -0.02 -0.01 0.09 0.00 -0.02 0.03 -0.01 0.03 11 6 -0.04 -0.02 0.01 0.09 0.00 -0.02 0.03 0.01 0.03 12 1 -0.08 -0.05 0.20 -0.22 0.28 0.28 -0.04 0.09 0.07 13 1 -0.12 -0.05 -0.19 -0.26 -0.30 -0.28 -0.04 -0.05 -0.05 14 1 0.08 -0.05 -0.20 -0.22 -0.28 0.28 -0.04 -0.09 0.07 15 1 0.12 -0.05 0.19 -0.26 0.30 -0.28 -0.04 0.05 -0.05 16 6 0.14 -0.11 0.07 -0.04 0.00 0.01 0.04 0.00 -0.11 17 1 0.18 -0.02 0.11 0.07 0.02 -0.18 -0.29 0.02 0.60 18 6 0.09 0.11 0.00 0.00 0.00 0.00 0.02 -0.03 -0.02 19 1 -0.12 0.10 0.12 -0.04 0.00 -0.01 0.00 -0.02 0.01 20 6 -0.14 -0.11 -0.07 -0.04 0.00 0.01 0.04 0.00 -0.11 21 1 -0.18 -0.02 -0.11 0.07 -0.02 -0.18 -0.29 -0.02 0.60 22 6 -0.09 0.11 0.00 0.00 0.00 0.00 0.02 0.03 -0.02 23 1 0.12 0.10 -0.12 -0.04 0.00 -0.01 0.00 0.02 0.01 16 17 18 A A A Frequencies -- 895.0526 907.2984 924.2779 Red. masses -- 3.4167 2.5126 2.9636 Frc consts -- 1.6127 1.2186 1.4917 IR Inten -- 22.3549 19.1918 13.4954 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.10 0.00 -0.03 0.00 0.00 0.00 -0.01 0.00 2 6 -0.04 -0.03 0.22 -0.01 -0.12 0.14 0.00 -0.09 0.00 3 6 0.04 -0.03 -0.22 -0.01 0.12 0.14 0.00 -0.09 0.00 4 1 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.03 0.00 5 1 -0.10 0.23 0.29 -0.13 -0.33 0.01 0.04 -0.41 -0.13 6 1 0.10 0.23 -0.29 -0.13 0.33 0.01 -0.04 -0.41 0.13 7 1 0.00 0.30 0.00 -0.05 0.00 -0.07 0.00 -0.24 0.00 8 8 0.02 -0.05 0.02 -0.05 0.02 -0.03 -0.04 0.04 -0.02 9 8 -0.02 -0.05 -0.02 -0.05 -0.02 -0.03 0.04 0.04 0.02 10 6 0.00 -0.03 -0.18 -0.02 -0.01 -0.07 -0.03 -0.05 0.02 11 6 0.00 -0.03 0.18 -0.02 0.01 -0.07 0.03 -0.05 -0.02 12 1 0.01 0.01 -0.20 0.07 -0.15 -0.09 0.04 -0.17 -0.03 13 1 -0.02 0.06 -0.25 0.06 0.17 -0.08 0.03 -0.20 0.18 14 1 -0.01 0.01 0.20 0.07 0.15 -0.09 -0.04 -0.17 0.03 15 1 0.02 0.06 0.25 0.06 -0.17 -0.08 -0.03 -0.20 -0.18 16 6 0.11 -0.03 0.03 -0.01 0.00 0.04 0.06 -0.08 0.03 17 1 0.09 0.09 0.26 0.20 0.12 -0.17 -0.02 -0.20 -0.04 18 6 0.03 0.06 -0.02 0.09 -0.11 -0.02 -0.03 0.25 0.00 19 1 0.01 0.07 -0.07 0.32 -0.09 -0.18 -0.03 0.21 -0.06 20 6 -0.11 -0.03 -0.03 -0.01 0.00 0.04 -0.06 -0.08 -0.03 21 1 -0.09 0.09 -0.26 0.20 -0.12 -0.17 0.02 -0.20 0.04 22 6 -0.03 0.06 0.02 0.09 0.11 -0.02 0.03 0.25 0.00 23 1 -0.01 0.07 0.07 0.32 0.09 -0.18 0.03 0.21 0.06 19 20 21 A A A Frequencies -- 955.5046 965.2861 969.2029 Red. masses -- 1.5816 1.8175 2.3844 Frc consts -- 0.8508 0.9978 1.3196 IR Inten -- 0.1846 0.6487 8.4586 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.08 0.00 0.03 0.00 -0.01 2 6 -0.02 -0.01 0.02 0.01 -0.01 0.03 0.01 -0.07 -0.01 3 6 0.02 -0.01 -0.02 -0.01 -0.01 -0.03 0.01 0.07 -0.01 4 1 0.00 -0.04 0.00 0.00 -0.06 0.00 -0.09 0.00 -0.02 5 1 -0.01 0.01 0.03 0.11 0.02 0.04 0.11 -0.29 -0.12 6 1 0.01 0.01 -0.03 -0.11 0.02 -0.04 0.11 0.29 -0.12 7 1 0.00 0.01 0.00 0.00 0.22 0.00 0.05 0.00 0.10 8 8 -0.01 0.00 0.00 -0.01 -0.03 0.00 -0.01 -0.01 0.00 9 8 0.01 0.00 0.00 0.01 -0.03 0.00 -0.01 0.01 0.00 10 6 0.08 -0.01 -0.03 0.10 0.00 0.06 0.01 0.14 0.15 11 6 -0.08 -0.01 0.03 -0.10 0.00 -0.06 0.01 -0.14 0.15 12 1 -0.07 -0.02 0.23 -0.07 -0.11 0.40 0.00 0.17 0.09 13 1 -0.11 0.01 -0.27 -0.10 -0.03 -0.18 0.01 0.15 0.09 14 1 0.07 -0.02 -0.23 0.07 -0.11 -0.40 0.00 -0.17 0.09 15 1 0.11 0.01 0.27 0.10 -0.03 0.18 0.01 -0.15 0.09 16 6 -0.09 -0.01 0.10 -0.04 -0.01 -0.11 -0.02 0.00 -0.01 17 1 0.19 -0.06 -0.54 -0.34 -0.18 0.22 -0.06 -0.10 -0.11 18 6 0.01 0.02 0.00 0.03 0.04 -0.02 -0.01 0.08 -0.09 19 1 0.00 0.02 -0.02 0.00 0.03 -0.03 0.08 0.07 -0.46 20 6 0.09 -0.01 -0.10 0.04 -0.01 0.11 -0.02 0.00 -0.01 21 1 -0.19 -0.06 0.54 0.34 -0.18 -0.22 -0.06 0.10 -0.12 22 6 -0.01 0.02 0.00 -0.03 0.04 0.02 -0.01 -0.08 -0.09 23 1 0.00 0.02 0.02 0.00 0.03 0.03 0.08 -0.07 -0.46 22 23 24 A A A Frequencies -- 992.1107 994.7995 1035.7660 Red. masses -- 1.5923 1.8504 2.0471 Frc consts -- 0.9234 1.0789 1.2940 IR Inten -- 3.7336 44.8204 5.7561 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.00 -0.11 0.00 0.16 0.00 0.04 0.00 0.11 2 6 -0.05 -0.05 -0.02 0.08 0.00 -0.01 -0.05 -0.04 -0.05 3 6 -0.05 0.05 -0.02 -0.08 0.00 0.01 -0.05 0.04 -0.05 4 1 -0.58 0.00 -0.17 0.00 -0.18 0.00 0.28 0.00 0.12 5 1 -0.06 0.00 0.00 0.36 0.09 0.03 -0.12 -0.23 -0.14 6 1 -0.06 0.00 0.00 -0.36 0.09 -0.03 -0.12 0.23 -0.14 7 1 0.31 0.00 0.66 0.00 0.61 0.00 -0.02 0.00 -0.10 8 8 -0.02 -0.01 0.04 -0.02 -0.08 0.00 0.03 -0.07 0.00 9 8 -0.02 0.01 0.04 0.02 -0.08 0.00 0.03 0.07 0.00 10 6 0.00 -0.02 -0.02 -0.06 -0.01 0.05 0.01 -0.04 0.01 11 6 0.00 0.02 -0.02 0.06 -0.01 -0.05 0.01 0.04 0.01 12 1 0.00 -0.02 0.00 0.05 -0.03 -0.12 0.02 -0.23 0.17 13 1 -0.01 -0.05 -0.01 0.08 -0.06 0.24 0.02 0.03 -0.02 14 1 0.00 0.02 0.00 -0.05 -0.03 0.12 0.02 0.23 0.17 15 1 -0.01 0.05 -0.01 -0.08 -0.06 -0.24 0.02 -0.03 -0.02 16 6 0.00 0.00 -0.01 -0.02 0.00 0.05 -0.09 0.03 -0.06 17 1 -0.01 0.01 0.04 0.07 -0.01 -0.16 -0.08 0.08 0.00 18 6 0.00 0.00 0.02 0.00 0.01 -0.02 0.04 0.09 0.04 19 1 0.11 0.00 0.07 0.02 0.00 -0.08 0.39 0.09 0.26 20 6 0.00 0.00 -0.01 0.02 0.00 -0.05 -0.09 -0.03 -0.06 21 1 -0.01 -0.01 0.04 -0.07 -0.01 0.16 -0.08 -0.08 0.00 22 6 0.00 0.00 0.02 0.00 0.01 0.02 0.04 -0.09 0.04 23 1 0.11 0.00 0.07 -0.02 0.00 0.08 0.38 -0.09 0.26 25 26 27 A A A Frequencies -- 1048.9979 1056.5051 1075.2835 Red. masses -- 2.2631 1.2770 2.3413 Frc consts -- 1.4672 0.8398 1.5950 IR Inten -- 5.2492 0.0085 19.8362 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.14 0.00 0.01 0.00 0.00 0.19 0.00 2 6 -0.02 -0.09 -0.05 0.06 0.01 0.04 -0.09 -0.03 -0.08 3 6 -0.02 0.09 -0.05 -0.06 0.01 -0.04 0.09 -0.03 0.08 4 1 0.23 0.00 0.12 0.00 0.78 0.00 0.00 0.31 0.00 5 1 -0.25 -0.16 -0.09 0.13 0.16 0.09 0.17 0.00 -0.03 6 1 -0.25 0.16 -0.09 -0.13 0.16 -0.09 -0.17 0.00 0.03 7 1 0.04 0.00 -0.01 0.00 -0.46 0.00 0.00 -0.42 0.00 8 8 -0.01 -0.09 -0.03 0.06 -0.03 0.00 -0.07 -0.07 -0.07 9 8 -0.01 0.09 -0.03 -0.06 -0.03 0.00 0.07 -0.07 0.07 10 6 -0.02 -0.02 -0.02 -0.01 0.00 0.02 0.05 0.01 -0.02 11 6 -0.02 0.02 -0.02 0.01 0.00 -0.02 -0.05 0.01 0.02 12 1 -0.04 0.32 -0.26 0.02 -0.06 0.01 -0.05 0.16 0.01 13 1 -0.03 -0.29 0.15 0.02 0.00 0.05 -0.05 -0.07 -0.08 14 1 -0.04 -0.32 -0.26 -0.02 -0.06 -0.01 0.05 0.16 -0.01 15 1 -0.03 0.29 0.15 -0.02 0.00 -0.05 0.05 -0.07 0.08 16 6 0.10 -0.01 0.04 -0.02 0.00 0.01 0.04 0.01 0.00 17 1 -0.04 -0.18 0.03 -0.03 -0.05 -0.05 0.12 0.19 0.11 18 6 -0.08 -0.05 0.01 0.01 0.01 -0.02 -0.06 -0.01 0.03 19 1 -0.01 -0.05 -0.06 0.07 0.00 -0.09 -0.38 -0.02 0.17 20 6 0.10 0.01 0.04 0.02 0.00 -0.01 -0.04 0.01 0.00 21 1 -0.04 0.18 0.03 0.03 -0.05 0.05 -0.12 0.19 -0.11 22 6 -0.08 0.05 0.01 -0.01 0.01 0.02 0.06 -0.01 -0.03 23 1 -0.01 0.05 -0.06 -0.07 0.00 0.09 0.38 -0.02 -0.17 28 29 30 A A A Frequencies -- 1085.3052 1090.0044 1093.2919 Red. masses -- 1.5623 1.2781 1.5905 Frc consts -- 1.0842 0.8947 1.1201 IR Inten -- 6.2854 1.9583 10.4689 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.05 -0.08 0.00 -0.05 0.00 -0.07 0.00 2 6 -0.07 0.00 -0.01 0.03 -0.05 0.00 0.08 0.00 0.05 3 6 -0.07 0.00 -0.01 0.03 0.05 0.00 -0.08 0.00 -0.05 4 1 0.11 0.00 0.05 -0.04 0.00 -0.04 0.00 0.02 0.00 5 1 -0.27 0.43 0.18 0.04 0.27 0.15 0.11 -0.20 -0.05 6 1 -0.27 -0.43 0.18 0.04 -0.27 0.15 -0.11 -0.20 0.05 7 1 0.03 0.00 0.02 -0.08 0.00 -0.11 0.00 0.16 0.00 8 8 0.02 -0.05 0.00 0.02 0.02 0.01 0.04 0.02 0.03 9 8 0.02 0.05 0.00 0.02 -0.02 0.01 -0.04 0.02 -0.03 10 6 0.01 0.11 -0.03 -0.01 0.02 -0.01 0.06 -0.01 0.02 11 6 0.01 -0.11 -0.03 -0.01 -0.02 -0.01 -0.06 -0.01 -0.02 12 1 0.01 -0.05 0.07 -0.02 0.18 -0.13 -0.04 0.12 0.07 13 1 -0.01 0.18 -0.12 0.01 -0.25 0.19 -0.06 -0.20 0.00 14 1 0.01 0.05 0.07 -0.02 -0.18 -0.13 0.04 0.12 -0.07 15 1 -0.01 -0.18 -0.12 0.01 0.25 0.19 0.06 -0.20 0.00 16 6 0.00 -0.01 -0.01 -0.02 0.02 -0.02 0.02 0.03 0.01 17 1 0.09 0.15 0.09 -0.06 -0.03 0.00 0.13 0.20 0.07 18 6 0.02 -0.02 0.04 -0.01 0.03 0.03 -0.05 -0.01 -0.03 19 1 0.00 -0.01 -0.30 0.47 0.03 -0.05 -0.50 -0.03 -0.19 20 6 0.00 0.01 -0.01 -0.02 -0.02 -0.02 -0.02 0.03 -0.01 21 1 0.09 -0.15 0.09 -0.06 0.03 0.00 -0.13 0.20 -0.07 22 6 0.02 0.02 0.04 -0.01 -0.03 0.03 0.05 -0.01 0.03 23 1 0.00 0.01 -0.30 0.47 -0.03 -0.05 0.50 -0.03 0.19 31 32 33 A A A Frequencies -- 1116.8076 1130.2772 1136.2764 Red. masses -- 1.5769 1.3600 1.1387 Frc consts -- 1.1588 1.0237 0.8662 IR Inten -- 0.9282 25.7112 0.1275 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.03 0.00 0.01 0.00 0.00 0.00 2 6 0.10 -0.01 0.01 0.06 0.03 -0.01 0.01 0.00 0.01 3 6 -0.10 -0.01 -0.01 0.06 -0.03 -0.01 -0.01 0.00 -0.01 4 1 0.00 0.13 0.00 -0.03 0.00 0.00 0.00 0.03 0.00 5 1 0.10 -0.19 -0.07 -0.04 -0.19 -0.11 0.04 -0.14 -0.05 6 1 -0.10 -0.19 0.07 -0.04 0.19 -0.11 -0.04 -0.14 0.05 7 1 0.00 0.15 0.00 0.02 0.00 0.02 0.00 0.03 0.00 8 8 0.02 -0.01 0.01 -0.03 0.01 -0.01 0.00 0.00 0.00 9 8 -0.02 -0.01 -0.01 -0.03 -0.01 -0.01 0.00 0.00 0.00 10 6 0.01 0.02 -0.07 -0.02 0.05 -0.02 -0.07 0.00 0.00 11 6 -0.01 0.02 0.07 -0.02 -0.05 -0.02 0.07 0.00 0.00 12 1 -0.04 0.21 -0.10 -0.01 0.11 -0.09 0.05 -0.41 0.14 13 1 0.00 0.05 -0.08 0.03 -0.22 0.22 0.03 0.44 -0.15 14 1 0.04 0.21 0.10 -0.01 -0.11 -0.09 -0.05 -0.41 -0.14 15 1 0.00 0.05 0.08 0.03 0.22 0.22 -0.03 0.44 0.15 16 6 -0.02 -0.01 -0.02 -0.04 0.00 -0.02 0.00 0.01 0.00 17 1 -0.12 -0.16 -0.03 0.26 0.46 0.15 0.04 0.07 0.02 18 6 0.00 0.01 0.09 0.03 0.03 0.05 -0.01 -0.01 0.01 19 1 -0.01 0.01 0.55 -0.13 0.02 -0.05 -0.24 -0.01 0.06 20 6 0.02 -0.01 0.02 -0.04 0.00 -0.02 0.00 0.01 0.00 21 1 0.12 -0.16 0.03 0.26 -0.46 0.15 -0.04 0.07 -0.02 22 6 0.00 0.01 -0.09 0.03 -0.03 0.05 0.01 -0.01 -0.01 23 1 0.01 0.01 -0.55 -0.13 -0.02 -0.05 0.24 -0.01 -0.06 34 35 36 A A A Frequencies -- 1145.3952 1161.7578 1194.8166 Red. masses -- 2.7277 2.0823 1.7140 Frc consts -- 2.1084 1.6559 1.4417 IR Inten -- 115.6679 64.5395 4.3877 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.06 0.11 0.00 0.07 -0.04 0.00 -0.03 2 6 0.19 0.00 0.02 0.01 0.11 0.05 0.04 0.02 -0.02 3 6 0.19 0.00 0.02 0.01 -0.11 0.05 0.04 -0.02 -0.02 4 1 -0.11 0.00 0.01 -0.02 0.00 0.03 -0.02 0.00 -0.02 5 1 -0.19 0.14 0.06 -0.02 0.21 0.09 -0.26 -0.23 -0.12 6 1 -0.19 -0.14 0.06 -0.02 -0.21 0.09 -0.26 0.23 -0.12 7 1 0.05 0.00 0.02 0.08 0.00 0.08 -0.02 0.00 -0.02 8 8 -0.13 0.00 -0.06 -0.07 -0.03 -0.05 0.02 0.04 0.03 9 8 -0.13 0.00 -0.06 -0.07 0.03 -0.05 0.02 -0.04 0.03 10 6 0.02 0.01 -0.03 -0.01 -0.01 0.05 0.00 0.13 -0.05 11 6 0.02 -0.01 -0.03 -0.01 0.01 0.05 0.00 -0.13 -0.05 12 1 -0.01 -0.30 0.27 0.00 0.35 -0.27 0.00 0.23 -0.14 13 1 0.03 -0.05 0.03 -0.01 0.16 -0.07 -0.02 0.25 -0.16 14 1 -0.01 0.30 0.27 0.00 -0.35 -0.27 0.00 -0.23 -0.14 15 1 0.03 0.05 0.03 -0.01 -0.16 -0.07 -0.02 -0.25 -0.16 16 6 -0.03 0.00 -0.02 -0.02 0.02 0.01 -0.01 0.00 -0.01 17 1 -0.27 -0.32 -0.08 0.06 0.07 -0.06 -0.16 -0.21 -0.05 18 6 -0.02 0.03 0.07 0.04 0.01 -0.10 0.00 -0.03 0.07 19 1 0.02 0.01 -0.14 0.25 0.03 0.31 0.04 -0.01 0.32 20 6 -0.03 0.00 -0.02 -0.02 -0.02 0.01 -0.01 0.00 -0.01 21 1 -0.27 0.32 -0.08 0.06 -0.07 -0.06 -0.16 0.21 -0.05 22 6 -0.02 -0.03 0.07 0.04 -0.01 -0.10 0.00 0.03 0.07 23 1 0.02 -0.01 -0.14 0.25 -0.03 0.31 0.04 0.01 0.32 37 38 39 A A A Frequencies -- 1210.5480 1213.1039 1218.3223 Red. masses -- 2.1992 1.4885 1.6186 Frc consts -- 1.8988 1.2906 1.4155 IR Inten -- 0.1315 1.8960 9.7718 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.05 0.00 0.02 0.00 0.02 2 6 0.10 -0.07 -0.10 0.00 -0.07 -0.02 0.03 -0.10 0.00 3 6 -0.10 -0.07 0.10 0.00 -0.07 0.02 0.03 0.10 0.00 4 1 0.00 -0.10 0.00 0.00 -0.32 0.00 -0.06 0.00 0.00 5 1 -0.25 0.37 0.12 0.42 0.35 0.17 0.50 0.06 0.07 6 1 0.25 0.37 -0.12 -0.42 0.35 -0.17 0.50 -0.06 0.07 7 1 0.00 0.03 0.00 0.00 -0.20 0.00 -0.02 0.00 -0.08 8 8 0.00 0.01 -0.01 0.03 0.05 0.04 -0.03 -0.03 -0.03 9 8 0.00 0.01 0.01 -0.03 0.05 -0.04 -0.03 0.03 -0.03 10 6 0.00 0.00 -0.08 0.01 0.00 0.02 0.02 0.05 -0.02 11 6 0.00 0.00 0.08 -0.01 0.00 -0.02 0.02 -0.05 -0.02 12 1 -0.03 -0.12 0.11 0.00 -0.05 0.06 -0.01 0.02 0.03 13 1 0.01 -0.01 -0.03 -0.03 0.07 -0.08 -0.03 0.22 -0.19 14 1 0.03 -0.12 -0.11 0.00 -0.05 -0.06 -0.01 -0.02 0.03 15 1 -0.01 -0.01 0.03 0.03 0.07 0.08 -0.03 -0.22 -0.19 16 6 0.01 0.02 -0.02 0.04 0.00 0.01 0.02 0.01 0.00 17 1 -0.08 -0.09 0.00 0.05 0.04 0.03 0.11 0.18 0.12 18 6 -0.04 0.02 0.14 -0.07 0.02 -0.03 -0.09 0.01 0.04 19 1 -0.13 0.01 -0.41 0.08 0.02 0.24 0.01 0.01 0.24 20 6 -0.01 0.02 0.02 -0.04 0.00 -0.01 0.02 -0.01 0.00 21 1 0.08 -0.09 0.00 -0.05 0.04 -0.03 0.11 -0.18 0.12 22 6 0.04 0.02 -0.14 0.07 0.02 0.03 -0.09 -0.01 0.04 23 1 0.13 0.01 0.41 -0.08 0.02 -0.24 0.01 -0.01 0.24 40 41 42 A A A Frequencies -- 1230.7861 1241.3150 1262.7681 Red. masses -- 1.4887 1.7893 1.6020 Frc consts -- 1.3287 1.6244 1.5051 IR Inten -- 0.6265 3.0044 0.0043 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.04 0.00 0.03 0.00 0.02 0.00 2 6 0.00 -0.05 0.00 -0.08 0.08 0.01 -0.06 0.03 0.02 3 6 0.00 -0.05 0.00 -0.08 -0.08 0.01 0.06 0.03 -0.02 4 1 0.00 -0.15 0.00 0.08 0.00 0.02 0.00 -0.32 0.00 5 1 -0.20 0.23 0.11 0.51 -0.08 -0.04 0.45 -0.12 -0.04 6 1 0.20 0.23 -0.11 0.51 0.08 -0.04 -0.45 -0.12 0.04 7 1 0.00 -0.12 0.00 0.05 0.00 0.10 0.00 -0.34 0.00 8 8 0.01 0.01 0.00 -0.02 -0.03 -0.02 0.03 0.01 0.03 9 8 -0.01 0.01 0.00 -0.02 0.03 -0.02 -0.03 0.01 -0.03 10 6 -0.02 0.00 0.03 -0.02 0.08 -0.05 -0.02 -0.01 -0.05 11 6 0.02 0.00 -0.03 -0.02 -0.08 -0.05 0.02 -0.01 0.05 12 1 0.03 0.04 -0.11 0.01 -0.07 0.03 -0.06 0.09 0.00 13 1 0.02 -0.05 0.09 0.03 -0.21 0.20 0.10 0.01 0.12 14 1 -0.03 0.04 0.11 0.01 0.07 0.03 0.06 0.09 0.00 15 1 -0.02 -0.05 -0.09 0.03 0.21 0.20 -0.10 0.01 -0.12 16 6 -0.02 0.02 0.01 -0.01 -0.01 -0.01 -0.02 0.01 -0.02 17 1 -0.12 -0.18 -0.09 -0.16 -0.24 -0.07 -0.10 -0.12 -0.04 18 6 0.12 0.01 -0.06 0.07 -0.06 0.05 0.08 -0.01 0.09 19 1 -0.47 0.00 0.22 0.07 -0.04 -0.04 -0.12 -0.01 -0.26 20 6 0.02 0.02 -0.01 -0.01 0.01 -0.01 0.02 0.01 0.02 21 1 0.12 -0.18 0.09 -0.16 0.24 -0.07 0.10 -0.12 0.04 22 6 -0.12 0.01 0.06 0.07 0.06 0.05 -0.08 -0.01 -0.09 23 1 0.47 0.00 -0.22 0.07 0.04 -0.04 0.12 -0.01 0.26 43 44 45 A A A Frequencies -- 1265.7739 1283.8689 1287.7851 Red. masses -- 1.9365 1.1920 1.1450 Frc consts -- 1.8280 1.1576 1.1188 IR Inten -- 3.3425 10.5210 2.1398 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.07 0.00 -0.05 2 6 0.01 0.13 -0.01 0.01 -0.01 0.00 0.03 -0.02 0.01 3 6 0.01 -0.13 -0.01 -0.01 -0.01 0.00 0.03 0.02 0.01 4 1 0.12 0.00 0.01 0.00 -0.03 0.00 0.67 0.00 0.07 5 1 0.02 -0.21 -0.13 -0.08 0.04 0.02 0.00 0.04 0.03 6 1 0.02 0.21 -0.13 0.08 0.04 -0.02 0.00 -0.04 0.03 7 1 0.05 0.00 0.15 0.00 -0.03 0.00 0.14 0.00 0.64 8 8 0.00 0.02 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 9 8 0.00 -0.02 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 10 6 0.02 -0.02 0.00 0.00 -0.01 -0.05 0.00 0.02 0.02 11 6 0.02 0.02 0.00 0.00 -0.01 0.05 0.00 -0.02 0.02 12 1 0.00 -0.09 0.08 -0.25 0.09 0.35 0.09 -0.09 -0.08 13 1 -0.05 0.09 -0.15 0.29 0.06 0.34 -0.10 -0.09 -0.07 14 1 0.00 0.09 0.08 0.25 0.09 -0.35 0.09 0.09 -0.08 15 1 -0.05 -0.09 -0.15 -0.29 0.06 -0.34 -0.10 0.09 -0.07 16 6 0.05 0.01 0.01 -0.05 -0.04 -0.02 0.00 0.00 0.00 17 1 0.10 0.12 0.10 0.14 0.23 0.07 0.00 0.01 0.00 18 6 -0.14 -0.04 0.03 0.01 0.02 -0.03 0.00 0.01 -0.01 19 1 0.47 -0.01 -0.27 0.02 0.02 0.11 -0.04 0.00 0.07 20 6 0.05 -0.01 0.01 0.05 -0.04 0.02 0.00 0.00 0.00 21 1 0.10 -0.12 0.10 -0.14 0.23 -0.07 0.00 -0.01 0.00 22 6 -0.14 0.04 0.03 -0.01 0.02 0.03 0.00 -0.01 -0.01 23 1 0.47 0.01 -0.27 -0.02 0.02 -0.11 -0.04 0.00 0.07 46 47 48 A A A Frequencies -- 1290.3934 1295.4345 1298.5921 Red. masses -- 1.5002 1.1765 1.5940 Frc consts -- 1.4718 1.1632 1.5838 IR Inten -- 4.3006 14.6208 11.3448 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.02 0.00 -0.02 0.00 -0.14 0.00 2 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.08 -0.04 -0.03 3 6 0.02 0.00 0.00 0.00 0.00 0.00 0.08 -0.04 0.03 4 1 0.00 0.14 0.00 0.24 0.00 0.02 0.00 0.58 0.00 5 1 -0.02 -0.01 0.00 0.06 0.00 0.00 0.25 0.12 0.06 6 1 0.02 -0.01 0.00 0.06 0.00 0.00 -0.25 0.12 -0.06 7 1 0.00 0.14 0.00 0.05 0.00 0.23 0.00 0.63 0.00 8 8 -0.02 0.00 -0.01 -0.01 0.00 0.00 -0.04 0.03 -0.01 9 8 0.02 0.00 0.01 -0.01 0.00 0.00 0.04 0.03 0.01 10 6 0.01 -0.06 0.02 -0.01 -0.06 -0.04 -0.01 0.02 -0.03 11 6 -0.01 -0.06 -0.02 -0.01 0.06 -0.04 0.01 0.02 0.03 12 1 -0.21 0.29 0.13 -0.27 0.33 0.18 0.01 -0.05 0.01 13 1 0.20 0.33 0.04 0.28 0.31 0.16 0.01 -0.08 0.06 14 1 0.21 0.29 -0.13 -0.27 -0.33 0.18 -0.01 -0.05 -0.01 15 1 -0.20 0.33 -0.04 0.28 -0.31 0.16 -0.01 -0.08 -0.06 16 6 0.09 0.06 0.05 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 17 1 -0.19 -0.34 -0.10 -0.02 -0.02 0.00 0.00 0.02 0.01 18 6 -0.04 -0.02 -0.03 0.01 0.01 0.03 0.04 0.01 0.03 19 1 -0.01 -0.01 -0.08 -0.03 0.01 -0.11 -0.10 0.01 -0.01 20 6 -0.09 0.06 -0.05 -0.01 0.00 -0.01 0.02 -0.01 0.01 21 1 0.19 -0.34 0.10 -0.02 0.02 0.00 0.00 0.02 -0.01 22 6 0.04 -0.02 0.03 0.01 -0.01 0.03 -0.04 0.01 -0.03 23 1 0.01 -0.01 0.08 -0.03 -0.01 -0.11 0.10 0.01 0.01 49 50 51 A A A Frequencies -- 1300.1911 1327.6429 1740.6796 Red. masses -- 1.4974 1.6356 8.4059 Frc consts -- 1.4914 1.6986 15.0063 IR Inten -- 25.1023 14.6037 0.0882 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.01 -0.01 0.02 0.02 0.00 0.01 0.00 3 6 0.00 0.00 0.01 0.01 0.02 -0.02 0.00 -0.01 0.00 4 1 0.03 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 5 1 -0.14 0.02 0.02 0.00 -0.07 -0.03 0.00 -0.01 0.00 6 1 -0.14 -0.02 0.02 0.00 -0.07 0.03 0.00 0.01 0.00 7 1 0.01 0.00 0.03 0.00 -0.04 0.00 0.00 0.00 0.00 8 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.07 -0.02 0.00 0.09 -0.08 0.00 0.01 0.00 11 6 0.00 -0.07 -0.02 0.00 0.09 0.08 0.00 -0.01 0.00 12 1 -0.14 -0.12 0.40 0.02 -0.36 0.25 0.00 -0.01 0.01 13 1 0.18 -0.09 0.32 0.00 -0.36 0.23 0.00 -0.01 0.01 14 1 -0.14 0.12 0.40 -0.02 -0.36 -0.25 0.00 0.01 0.01 15 1 0.18 0.09 0.32 0.00 -0.36 -0.23 0.00 0.01 0.01 16 6 0.03 0.00 0.02 0.07 0.05 0.04 0.04 0.58 0.02 17 1 0.08 0.06 0.01 -0.13 -0.23 -0.07 -0.26 0.15 -0.13 18 6 -0.05 -0.03 -0.10 -0.03 -0.06 -0.03 0.00 -0.04 0.00 19 1 0.07 -0.02 0.32 0.02 -0.03 0.13 -0.21 0.01 -0.11 20 6 0.03 0.00 0.02 -0.07 0.05 -0.04 0.04 -0.58 0.02 21 1 0.08 -0.06 0.01 0.13 -0.23 0.07 -0.26 -0.15 -0.13 22 6 -0.05 0.03 -0.10 0.03 -0.06 0.03 0.00 0.04 0.00 23 1 0.07 0.02 0.32 -0.02 -0.03 -0.13 -0.21 -0.01 -0.11 52 53 54 A A A Frequencies -- 2655.6612 2665.7107 2687.6803 Red. masses -- 1.0904 1.0812 1.0920 Frc consts -- 4.5309 4.5268 4.6478 IR Inten -- 20.0265 0.1375 85.2150 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.07 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 1 -0.10 0.00 0.84 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 6 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 7 1 -0.51 0.00 0.11 0.00 0.00 0.00 -0.07 0.00 0.02 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 11 6 0.00 0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.00 12 1 0.01 0.01 0.01 0.42 0.19 0.24 -0.42 -0.20 -0.24 13 1 0.00 0.00 0.00 0.35 -0.18 -0.27 -0.34 0.18 0.27 14 1 0.01 -0.01 0.01 -0.42 0.19 -0.24 -0.42 0.20 -0.24 15 1 0.00 0.00 0.00 -0.35 -0.18 0.27 -0.34 -0.18 0.27 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2693.1335 2699.3677 2701.7554 Red. masses -- 1.0671 1.0553 1.0544 Frc consts -- 4.5601 4.5304 4.5345 IR Inten -- 17.4777 53.1227 37.8057 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.00 -0.01 -0.04 0.00 -0.01 2 6 0.00 0.02 -0.04 0.00 0.01 -0.04 0.00 -0.01 0.03 3 6 0.00 0.02 0.04 0.00 -0.01 -0.04 0.00 0.01 0.03 4 1 0.00 0.00 0.00 -0.06 0.00 0.36 -0.07 0.00 0.39 5 1 -0.01 -0.28 0.64 -0.01 -0.21 0.48 0.01 0.18 -0.41 6 1 0.01 -0.28 -0.64 -0.01 0.21 0.48 0.01 -0.18 -0.41 7 1 0.00 0.00 0.00 0.53 0.00 -0.15 0.62 0.00 -0.17 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 13 1 0.01 0.00 0.00 -0.01 0.00 0.01 -0.03 0.01 0.02 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 15 1 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.03 -0.01 0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 1 0.00 0.05 0.00 0.00 0.06 0.00 0.00 -0.08 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 1 0.00 0.05 0.00 0.00 -0.06 0.00 0.00 0.08 0.00 58 59 60 A A A Frequencies -- 2717.1784 2718.6180 2745.7006 Red. masses -- 1.0676 1.0683 1.0518 Frc consts -- 4.6439 4.6519 4.6721 IR Inten -- 95.0276 2.9257 28.1395 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 -0.01 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 5 1 0.00 -0.02 0.05 0.00 0.04 -0.09 0.00 0.00 0.00 6 1 0.00 -0.02 -0.05 0.00 -0.04 -0.09 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.03 0.03 11 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.03 -0.03 12 1 0.03 0.01 0.01 -0.04 -0.02 -0.02 -0.40 -0.16 -0.20 13 1 -0.03 0.01 0.02 0.04 -0.02 -0.03 0.40 -0.18 -0.28 14 1 -0.03 0.01 -0.01 -0.04 0.02 -0.02 0.40 -0.17 0.20 15 1 0.03 0.01 -0.02 0.04 0.02 -0.03 -0.40 -0.18 0.28 16 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 17 1 -0.03 0.02 -0.01 0.05 -0.04 0.02 0.00 0.00 0.00 18 6 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 0.00 0.01 19 1 0.02 -0.70 0.01 -0.02 0.69 -0.01 0.00 -0.05 0.00 20 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 21 1 0.03 0.02 0.01 0.05 0.04 0.02 0.00 0.00 0.00 22 6 0.00 0.05 0.00 0.00 0.05 0.00 0.00 0.00 -0.01 23 1 -0.02 -0.70 -0.01 -0.02 -0.69 -0.01 0.00 -0.05 0.00 61 62 63 A A A Frequencies -- 2746.0894 2764.8736 2777.5297 Red. masses -- 1.0451 1.0716 1.0845 Frc consts -- 4.6432 4.8267 4.9294 IR Inten -- 41.9191 96.0603 89.2472 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 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 6 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.39 0.16 0.20 0.00 0.00 0.00 -0.02 -0.01 -0.01 13 1 -0.40 0.18 0.28 0.00 0.00 0.00 0.02 -0.01 -0.01 14 1 0.39 -0.16 0.20 0.00 0.00 0.00 -0.02 0.01 -0.01 15 1 -0.40 -0.18 0.28 0.00 0.00 0.00 0.02 0.01 -0.01 16 6 0.00 0.00 0.00 0.04 -0.04 0.02 -0.04 0.04 -0.02 17 1 0.03 -0.02 0.01 -0.51 0.42 -0.25 0.50 -0.42 0.25 18 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 19 1 0.00 0.07 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 20 6 0.00 0.00 0.00 -0.04 -0.04 -0.02 -0.04 -0.04 -0.02 21 1 0.03 0.02 0.01 0.51 0.42 0.25 0.50 0.42 0.25 22 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 23 1 0.00 -0.07 0.00 0.00 0.04 0.00 0.00 0.07 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 1 and mass 1.00783 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 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 904.678591523.044581667.61043 X 0.99996 0.00000 0.00872 Y 0.00000 1.00000 0.00000 Z -0.00872 0.00000 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09574 0.05687 0.05194 Rotational constants (GHZ): 1.99490 1.18496 1.08223 Zero-point vibrational energy 484669.8 (Joules/Mol) 115.83887 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 149.47 224.54 325.79 332.00 478.66 (Kelvin) 502.76 534.86 657.78 768.99 820.81 895.28 994.33 1077.48 1141.94 1189.69 1287.78 1305.40 1329.83 1374.76 1388.83 1394.47 1427.42 1431.29 1490.23 1509.27 1520.07 1547.09 1561.51 1568.27 1573.00 1606.84 1626.21 1634.85 1647.97 1671.51 1719.07 1741.71 1745.38 1752.89 1770.82 1785.97 1816.84 1821.16 1847.20 1852.83 1856.59 1863.84 1868.38 1870.68 1910.18 2504.45 3820.90 3835.36 3866.97 3874.81 3883.78 3887.22 3909.41 3911.48 3950.45 3951.01 3978.03 3996.24 Zero-point correction= 0.184601 (Hartree/Particle) Thermal correction to Energy= 0.192919 Thermal correction to Enthalpy= 0.193863 Thermal correction to Gibbs Free Energy= 0.151648 Sum of electronic and zero-point Energies= 0.070929 Sum of electronic and thermal Energies= 0.079247 Sum of electronic and thermal Enthalpies= 0.080192 Sum of electronic and thermal Free Energies= 0.037977 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.058 35.038 88.848 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.220 Vibrational 119.281 29.077 18.660 Vibration 1 0.605 1.946 3.380 Vibration 2 0.620 1.896 2.597 Vibration 3 0.650 1.801 1.907 Vibration 4 0.652 1.794 1.873 Vibration 5 0.715 1.610 1.247 Vibration 6 0.727 1.576 1.169 Vibration 7 0.743 1.530 1.073 Vibration 8 0.815 1.345 0.774 Vibration 9 0.889 1.174 0.577 Vibration 10 0.927 1.095 0.503 Q Log10(Q) Ln(Q) Total Bot 0.176476D-69 -69.753314 -160.612942 Total V=0 0.143571D+16 15.157066 34.900435 Vib (Bot) 0.441173D-83 -83.355391 -191.932881 Vib (Bot) 1 0.197391D+01 0.295328 0.680018 Vib (Bot) 2 0.129696D+01 0.112926 0.260022 Vib (Bot) 3 0.871168D+00 -0.059898 -0.137920 Vib (Bot) 4 0.853282D+00 -0.068907 -0.158665 Vib (Bot) 5 0.560697D+00 -0.251272 -0.578575 Vib (Bot) 6 0.528185D+00 -0.277214 -0.638309 Vib (Bot) 7 0.489155D+00 -0.310553 -0.715075 Vib (Bot) 8 0.372903D+00 -0.428404 -0.986437 Vib (Bot) 9 0.297980D+00 -0.525814 -1.210731 Vib (Bot) 10 0.269648D+00 -0.569203 -1.310639 Vib (V=0) 0.358914D+02 1.554990 3.580496 Vib (V=0) 1 0.253626D+01 0.404193 0.930689 Vib (V=0) 2 0.189000D+01 0.276462 0.636577 Vib (V=0) 3 0.150446D+01 0.177380 0.408432 Vib (V=0) 4 0.148898D+01 0.172890 0.398094 Vib (V=0) 5 0.125125D+01 0.097345 0.224145 Vib (V=0) 6 0.122731D+01 0.088954 0.204825 Vib (V=0) 7 0.119948D+01 0.078993 0.181889 Vib (V=0) 8 0.112374D+01 0.050667 0.116666 Vib (V=0) 9 0.108206D+01 0.034251 0.078865 Vib (V=0) 10 0.106808D+01 0.028602 0.065859 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.542622D+06 5.734497 13.204168 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099478 0.000001761 0.000059615 2 6 0.000037317 -0.000028482 -0.000035001 3 6 0.000036259 0.000029421 -0.000033410 4 1 -0.000017865 -0.000000860 -0.000025895 5 1 0.000002501 0.000004988 0.000007438 6 1 0.000002999 -0.000004614 0.000007681 7 1 0.000030351 -0.000000057 0.000026058 8 8 -0.000015890 0.000033740 -0.000011892 9 8 -0.000015196 -0.000036064 -0.000008856 10 6 0.000009544 0.000000925 0.000006117 11 6 0.000010753 -0.000000301 0.000005020 12 1 -0.000000003 -0.000002631 0.000004091 13 1 -0.000001129 0.000001154 -0.000001239 14 1 0.000000362 0.000002639 0.000003840 15 1 -0.000001108 -0.000000799 -0.000001108 16 6 0.000001683 -0.000004839 0.000004553 17 1 0.000000322 -0.000000132 -0.000000262 18 6 0.000008148 -0.000001910 -0.000004814 19 1 0.000000038 -0.000000480 -0.000001106 20 6 0.000001026 0.000004295 0.000001728 21 1 0.000000620 -0.000000071 0.000000055 22 6 0.000009146 0.000001826 -0.000002195 23 1 -0.000000399 0.000000491 -0.000000419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099478 RMS 0.000019659 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061163 RMS 0.000011975 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00304 0.00343 0.00346 0.01023 0.01400 Eigenvalues --- 0.01802 0.02106 0.02271 0.02288 0.03035 Eigenvalues --- 0.03080 0.03178 0.03335 0.03683 0.03890 Eigenvalues --- 0.04048 0.04118 0.04838 0.05031 0.05661 Eigenvalues --- 0.05791 0.06187 0.06268 0.06546 0.06943 Eigenvalues --- 0.07120 0.07349 0.07769 0.07934 0.08606 Eigenvalues --- 0.09083 0.09306 0.09598 0.09655 0.10127 Eigenvalues --- 0.14224 0.16040 0.18337 0.22464 0.23195 Eigenvalues --- 0.23601 0.24378 0.25007 0.25116 0.25241 Eigenvalues --- 0.25360 0.25401 0.25567 0.25906 0.26704 Eigenvalues --- 0.27437 0.28126 0.29572 0.29839 0.30207 Eigenvalues --- 0.30688 0.31721 0.33280 0.33303 0.34927 Eigenvalues --- 0.41824 0.46301 0.64359 Angle between quadratic step and forces= 56.11 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010252 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 2.07711 -0.00003 0.00000 -0.00013 -0.00013 2.07698 R2 2.07776 -0.00004 0.00000 -0.00017 -0.00017 2.07759 R3 2.71840 0.00005 0.00000 0.00013 0.00013 2.71853 R4 2.71839 0.00005 0.00000 0.00014 0.00014 2.71853 R5 2.94321 0.00003 0.00000 0.00007 0.00007 2.94328 R6 2.09159 -0.00001 0.00000 -0.00005 -0.00005 2.09154 R7 2.72829 0.00006 0.00000 0.00013 0.00013 2.72841 R8 2.93618 0.00002 0.00000 0.00001 0.00001 2.93619 R9 2.09159 -0.00001 0.00000 -0.00004 -0.00004 2.09154 R10 2.72829 0.00006 0.00000 0.00012 0.00012 2.72841 R11 2.93618 0.00002 0.00000 0.00001 0.00001 2.93619 R12 2.91803 0.00001 0.00000 0.00000 0.00000 2.91803 R13 2.08774 0.00000 0.00000 0.00000 0.00000 2.08775 R14 2.08551 0.00000 0.00000 0.00000 0.00000 2.08550 R15 2.93040 0.00001 0.00000 0.00002 0.00002 2.93041 R16 2.08775 0.00000 0.00000 0.00000 0.00000 2.08775 R17 2.08550 0.00000 0.00000 0.00000 0.00000 2.08550 R18 2.93040 0.00001 0.00000 0.00001 0.00001 2.93041 R19 2.03745 0.00000 0.00000 0.00000 0.00000 2.03745 R20 2.86813 0.00000 0.00000 0.00001 0.00001 2.86813 R21 2.53608 0.00000 0.00000 0.00001 0.00001 2.53609 R22 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 R23 2.03745 0.00000 0.00000 0.00000 0.00000 2.03745 R24 2.86812 0.00000 0.00000 0.00001 0.00001 2.86813 R25 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A1 2.01672 -0.00002 0.00000 -0.00014 -0.00014 2.01658 A2 1.91190 0.00001 0.00000 0.00006 0.00006 1.91196 A3 1.91192 0.00001 0.00000 0.00003 0.00003 1.91196 A4 1.87344 0.00002 0.00000 0.00008 0.00008 1.87353 A5 1.87344 0.00002 0.00000 0.00009 0.00009 1.87353 A6 1.87071 -0.00003 0.00000 -0.00013 -0.00013 1.87058 A7 1.99175 0.00000 0.00000 -0.00002 -0.00002 1.99173 A8 1.83641 0.00000 0.00000 -0.00002 -0.00002 1.83639 A9 1.91453 0.00000 0.00000 -0.00001 -0.00001 1.91452 A10 1.81456 0.00000 0.00000 -0.00003 -0.00003 1.81452 A11 1.95100 0.00000 0.00000 -0.00001 -0.00001 1.95099 A12 1.95076 0.00001 0.00000 0.00009 0.00009 1.95086 A13 1.99175 0.00000 0.00000 -0.00002 -0.00002 1.99173 A14 1.83642 -0.00001 0.00000 -0.00003 -0.00003 1.83639 A15 1.91454 0.00000 0.00000 -0.00001 -0.00001 1.91452 A16 1.81456 0.00000 0.00000 -0.00004 -0.00004 1.81452 A17 1.95102 0.00000 0.00000 -0.00003 -0.00003 1.95099 A18 1.95073 0.00001 0.00000 0.00013 0.00013 1.95086 A19 1.91060 0.00002 0.00000 0.00006 0.00006 1.91066 A20 1.91060 0.00002 0.00000 0.00005 0.00005 1.91066 A21 1.93616 0.00000 0.00000 0.00002 0.00002 1.93618 A22 1.92926 0.00000 0.00000 -0.00001 -0.00001 1.92925 A23 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A24 1.85903 0.00000 0.00000 -0.00002 -0.00002 1.85901 A25 1.90691 0.00000 0.00000 0.00003 0.00003 1.90694 A26 1.91162 0.00000 0.00000 -0.00002 -0.00002 1.91160 A27 1.93616 0.00000 0.00000 0.00002 0.00002 1.93618 A28 1.92926 0.00000 0.00000 -0.00001 -0.00001 1.92925 A29 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A30 1.85903 0.00000 0.00000 -0.00002 -0.00002 1.85901 A31 1.90691 0.00000 0.00000 0.00003 0.00003 1.90694 A32 1.91162 0.00000 0.00000 -0.00002 -0.00002 1.91160 A33 2.08003 0.00000 0.00000 0.00000 0.00000 2.08004 A34 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A35 1.99982 0.00000 0.00000 0.00000 0.00000 1.99982 A36 1.90734 0.00001 0.00000 0.00008 0.00008 1.90742 A37 1.84542 0.00000 0.00000 0.00000 0.00000 1.84541 A38 1.92793 0.00000 0.00000 -0.00002 -0.00002 1.92791 A39 1.87394 -0.00001 0.00000 -0.00006 -0.00006 1.87389 A40 1.93127 0.00000 0.00000 0.00000 0.00000 1.93128 A41 1.97472 0.00000 0.00000 0.00000 0.00000 1.97472 A42 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A43 1.99982 0.00000 0.00000 0.00000 0.00000 1.99982 A44 2.08003 0.00000 0.00000 0.00000 0.00000 2.08004 A45 1.90732 0.00001 0.00000 0.00009 0.00009 1.90742 A46 1.84543 0.00000 0.00000 -0.00002 -0.00002 1.84541 A47 1.92793 0.00000 0.00000 -0.00002 -0.00002 1.92791 A48 1.87394 -0.00001 0.00000 -0.00006 -0.00006 1.87389 A49 1.93128 0.00000 0.00000 0.00000 0.00000 1.93128 A50 1.97472 0.00000 0.00000 0.00001 0.00001 1.97472 D1 1.75056 0.00000 0.00000 -0.00018 -0.00018 1.75037 D2 -2.33042 0.00000 0.00000 -0.00026 -0.00026 -2.33068 D3 -0.32245 0.00001 0.00000 -0.00018 -0.00018 -0.32263 D4 -1.75050 0.00000 0.00000 0.00012 0.00012 -1.75037 D5 2.33047 0.00000 0.00000 0.00022 0.00022 2.33068 D6 0.32249 -0.00001 0.00000 0.00014 0.00014 0.32263 D7 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D8 1.97785 -0.00001 0.00000 -0.00012 -0.00012 1.97773 D9 -2.20447 0.00001 0.00000 0.00001 0.00001 -2.20446 D10 -1.97774 0.00001 0.00000 0.00001 0.00001 -1.97773 D11 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D12 2.10093 0.00001 0.00000 0.00007 0.00007 2.10100 D13 2.20454 -0.00001 0.00000 -0.00008 -0.00008 2.20446 D14 -2.10085 -0.00001 0.00000 -0.00015 -0.00015 -2.10100 D15 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D16 -0.19624 0.00000 0.00000 -0.00006 -0.00006 -0.19630 D17 -2.29531 0.00000 0.00000 -0.00002 -0.00002 -2.29532 D18 1.88061 0.00000 0.00000 -0.00004 -0.00004 1.88057 D19 1.03556 0.00000 0.00000 -0.00003 -0.00003 1.03553 D20 -0.97657 0.00000 0.00000 0.00000 0.00000 -0.97657 D21 -3.11895 0.00000 0.00000 0.00002 0.00002 -3.11893 D22 -3.02020 -0.00001 0.00000 -0.00007 -0.00007 -3.02026 D23 1.25085 0.00000 0.00000 -0.00003 -0.00003 1.25082 D24 -0.89152 0.00000 0.00000 -0.00002 -0.00002 -0.89154 D25 -0.99438 0.00000 0.00000 -0.00005 -0.00005 -0.99443 D26 -3.00651 0.00000 0.00000 -0.00002 -0.00002 -3.00653 D27 1.13430 0.00000 0.00000 -0.00001 -0.00001 1.13429 D28 0.19614 0.00000 0.00000 0.00016 0.00016 0.19630 D29 2.29521 0.00000 0.00000 0.00011 0.00011 2.29532 D30 -1.88070 0.00000 0.00000 0.00012 0.00012 -1.88057 D31 -1.03560 0.00000 0.00000 0.00006 0.00006 -1.03553 D32 0.97654 0.00000 0.00000 0.00003 0.00003 0.97657 D33 3.11891 0.00000 0.00000 0.00002 0.00002 3.11893 D34 3.02015 0.00001 0.00000 0.00011 0.00011 3.02026 D35 -1.25090 0.00000 0.00000 0.00008 0.00008 -1.25082 D36 0.89147 0.00000 0.00000 0.00007 0.00007 0.89154 D37 0.99433 0.00000 0.00000 0.00010 0.00010 0.99443 D38 3.00646 0.00000 0.00000 0.00007 0.00007 3.00653 D39 -1.13434 0.00000 0.00000 0.00006 0.00006 -1.13429 D40 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D41 2.05818 0.00000 0.00000 -0.00001 -0.00001 2.05817 D42 -2.11181 0.00000 0.00000 -0.00003 -0.00003 -2.11184 D43 -2.05820 0.00000 0.00000 0.00003 0.00003 -2.05817 D44 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D45 2.11319 0.00000 0.00000 -0.00002 -0.00002 2.11317 D46 2.11179 0.00000 0.00000 0.00006 0.00006 2.11184 D47 -2.11321 0.00000 0.00000 0.00004 0.00004 -2.11317 D48 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D49 -1.03879 0.00000 0.00000 0.00003 0.00003 -1.03876 D50 0.95496 0.00000 0.00000 0.00003 0.00003 0.95500 D51 3.11774 0.00000 0.00000 0.00000 0.00000 3.11773 D52 1.09048 0.00000 0.00000 0.00007 0.00007 1.09055 D53 3.08423 0.00000 0.00000 0.00007 0.00007 3.08430 D54 -1.03619 0.00000 0.00000 0.00004 0.00004 -1.03615 D55 3.12065 0.00000 0.00000 0.00006 0.00006 3.12071 D56 -1.16878 0.00000 0.00000 0.00006 0.00006 -1.16872 D57 0.99399 0.00000 0.00000 0.00002 0.00002 0.99401 D58 1.03881 0.00000 0.00000 -0.00005 -0.00005 1.03876 D59 -0.95495 0.00000 0.00000 -0.00005 -0.00005 -0.95500 D60 -3.11772 0.00000 0.00000 -0.00001 -0.00001 -3.11773 D61 -1.09045 0.00000 0.00000 -0.00009 -0.00009 -1.09055 D62 -3.08421 0.00000 0.00000 -0.00009 -0.00009 -3.08430 D63 1.03621 0.00000 0.00000 -0.00006 -0.00006 1.03615 D64 -3.12063 0.00000 0.00000 -0.00008 -0.00008 -3.12071 D65 1.16879 0.00000 0.00000 -0.00007 -0.00007 1.16872 D66 -0.99398 0.00000 0.00000 -0.00004 -0.00004 -0.99401 D67 -2.12568 0.00000 0.00000 0.00001 0.00001 -2.12567 D68 2.12263 0.00000 0.00000 -0.00005 -0.00005 2.12258 D69 -0.01340 0.00000 0.00000 -0.00001 -0.00001 -0.01341 D70 1.03108 0.00000 0.00000 0.00001 0.00001 1.03109 D71 -1.00380 0.00000 0.00000 -0.00005 -0.00005 -1.00385 D72 -3.13983 0.00000 0.00000 -0.00001 -0.00001 -3.13984 D73 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D74 -3.12519 0.00000 0.00000 0.00001 0.00001 -3.12518 D75 3.12519 0.00000 0.00000 -0.00001 -0.00001 3.12518 D76 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D77 -1.03105 0.00000 0.00000 -0.00003 -0.00003 -1.03109 D78 1.00381 0.00000 0.00000 0.00004 0.00004 1.00385 D79 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D80 2.12568 0.00000 0.00000 -0.00001 -0.00001 2.12567 D81 -2.12264 0.00000 0.00000 0.00006 0.00006 -2.12258 D82 0.01339 0.00000 0.00000 0.00002 0.00002 0.01341 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000484 0.001800 YES RMS Displacement 0.000103 0.001200 YES Predicted change in Energy=-3.528937D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0992 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4385 -DE/DX = 0.0001 ! ! R4 R(1,9) 1.4385 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.5575 -DE/DX = 0.0 ! ! R6 R(2,5) 1.1068 -DE/DX = 0.0 ! ! R7 R(2,9) 1.4437 -DE/DX = 0.0001 ! ! R8 R(2,18) 1.5538 -DE/DX = 0.0 ! ! R9 R(3,6) 1.1068 -DE/DX = 0.0 ! ! R10 R(3,8) 1.4438 -DE/DX = 0.0001 ! ! R11 R(3,22) 1.5538 -DE/DX = 0.0 ! ! R12 R(10,11) 1.5442 -DE/DX = 0.0 ! ! R13 R(10,12) 1.1048 -DE/DX = 0.0 ! ! R14 R(10,13) 1.1036 -DE/DX = 0.0 ! ! R15 R(10,18) 1.5507 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1048 -DE/DX = 0.0 ! ! R17 R(11,15) 1.1036 -DE/DX = 0.0 ! ! R18 R(11,22) 1.5507 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0782 -DE/DX = 0.0 ! ! R20 R(16,18) 1.5177 -DE/DX = 0.0 ! ! R21 R(16,20) 1.342 -DE/DX = 0.0 ! ! R22 R(18,19) 1.1071 -DE/DX = 0.0 ! ! R23 R(20,21) 1.0782 -DE/DX = 0.0 ! ! R24 R(20,22) 1.5177 -DE/DX = 0.0 ! ! R25 R(22,23) 1.1071 -DE/DX = 0.0 ! ! A1 A(4,1,7) 115.5495 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.5437 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.545 -DE/DX = 0.0 ! ! A4 A(7,1,8) 107.3405 -DE/DX = 0.0 ! ! A5 A(7,1,9) 107.3402 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.1838 -DE/DX = 0.0 ! ! A7 A(3,2,5) 114.1191 -DE/DX = 0.0 ! ! A8 A(3,2,9) 105.2185 -DE/DX = 0.0 ! ! A9 A(3,2,18) 109.6947 -DE/DX = 0.0 ! ! A10 A(5,2,9) 103.9663 -DE/DX = 0.0 ! ! A11 A(5,2,18) 111.7839 -DE/DX = 0.0 ! ! A12 A(9,2,18) 111.7705 -DE/DX = 0.0 ! ! A13 A(2,3,6) 114.1189 -DE/DX = 0.0 ! ! A14 A(2,3,8) 105.2189 -DE/DX = 0.0 ! ! A15 A(2,3,22) 109.6948 -DE/DX = 0.0 ! ! A16 A(6,3,8) 103.9669 -DE/DX = 0.0 ! ! A17 A(6,3,22) 111.7849 -DE/DX = 0.0 ! ! A18 A(8,3,22) 111.7685 -DE/DX = 0.0 ! ! A19 A(1,8,3) 109.4693 -DE/DX = 0.0 ! ! A20 A(1,9,2) 109.4695 -DE/DX = 0.0 ! ! A21 A(11,10,12) 110.9337 -DE/DX = 0.0 ! ! A22 A(11,10,13) 110.5386 -DE/DX = 0.0 ! ! A23 A(11,10,18) 109.997 -DE/DX = 0.0 ! ! A24 A(12,10,13) 106.5145 -DE/DX = 0.0 ! ! A25 A(12,10,18) 109.258 -DE/DX = 0.0 ! ! A26 A(13,10,18) 109.5277 -DE/DX = 0.0 ! ! A27 A(10,11,14) 110.9337 -DE/DX = 0.0 ! ! A28 A(10,11,15) 110.5385 -DE/DX = 0.0 ! ! A29 A(10,11,22) 109.9968 -DE/DX = 0.0 ! ! A30 A(14,11,15) 106.5148 -DE/DX = 0.0 ! ! A31 A(14,11,22) 109.2579 -DE/DX = 0.0 ! ! A32 A(15,11,22) 109.5278 -DE/DX = 0.0 ! ! A33 A(17,16,18) 119.1771 -DE/DX = 0.0 ! ! A34 A(17,16,20) 126.2354 -DE/DX = 0.0 ! ! A35 A(18,16,20) 114.581 -DE/DX = 0.0 ! ! A36 A(2,18,10) 109.2826 -DE/DX = 0.0 ! ! A37 A(2,18,16) 105.7346 -DE/DX = 0.0 ! ! A38 A(2,18,19) 110.4621 -DE/DX = 0.0 ! ! A39 A(10,18,16) 107.3691 -DE/DX = 0.0 ! ! A40 A(10,18,19) 110.6538 -DE/DX = 0.0 ! ! A41 A(16,18,19) 113.1434 -DE/DX = 0.0 ! ! A42 A(16,20,21) 126.2354 -DE/DX = 0.0 ! ! A43 A(16,20,22) 114.5811 -DE/DX = 0.0 ! ! A44 A(21,20,22) 119.177 -DE/DX = 0.0 ! ! A45 A(3,22,11) 109.2816 -DE/DX = 0.0 ! ! A46 A(3,22,20) 105.7356 -DE/DX = 0.0 ! ! A47 A(3,22,23) 110.4622 -DE/DX = 0.0 ! ! A48 A(11,22,20) 107.3691 -DE/DX = 0.0 ! ! A49 A(11,22,23) 110.6541 -DE/DX = 0.0 ! ! A50 A(20,22,23) 113.143 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 100.2995 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -133.5232 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) -18.4748 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -100.2962 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 133.5258 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) 18.4773 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0027 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 113.3223 -DE/DX = 0.0 ! ! D9 D(5,2,3,22) -126.3068 -DE/DX = 0.0 ! ! D10 D(9,2,3,6) -113.3161 -DE/DX = 0.0 ! ! D11 D(9,2,3,8) 0.0035 -DE/DX = 0.0 ! ! D12 D(9,2,3,22) 120.3744 -DE/DX = 0.0 ! ! D13 D(18,2,3,6) 126.3108 -DE/DX = 0.0 ! ! D14 D(18,2,3,8) -120.3696 -DE/DX = 0.0 ! ! D15 D(18,2,3,22) 0.0013 -DE/DX = 0.0 ! ! D16 D(3,2,9,1) -11.2436 -DE/DX = 0.0 ! ! D17 D(5,2,9,1) -131.5115 -DE/DX = 0.0 ! ! D18 D(18,2,9,1) 107.7509 -DE/DX = 0.0 ! ! D19 D(3,2,18,10) 59.3332 -DE/DX = 0.0 ! ! D20 D(3,2,18,16) -55.9536 -DE/DX = 0.0 ! ! D21 D(3,2,18,19) -178.7026 -DE/DX = 0.0 ! ! D22 D(5,2,18,10) -173.0446 -DE/DX = 0.0 ! ! D23 D(5,2,18,16) 71.6687 -DE/DX = 0.0 ! ! D24 D(5,2,18,19) -51.0803 -DE/DX = 0.0 ! ! D25 D(9,2,18,10) -56.9737 -DE/DX = 0.0 ! ! D26 D(9,2,18,16) -172.2605 -DE/DX = 0.0 ! ! D27 D(9,2,18,19) 64.9905 -DE/DX = 0.0 ! ! D28 D(2,3,8,1) 11.2378 -DE/DX = 0.0 ! ! D29 D(6,3,8,1) 131.5059 -DE/DX = 0.0 ! ! D30 D(22,3,8,1) -107.756 -DE/DX = 0.0 ! ! D31 D(2,3,22,11) -59.3353 -DE/DX = 0.0 ! ! D32 D(2,3,22,20) 55.9515 -DE/DX = 0.0 ! ! D33 D(2,3,22,23) 178.7006 -DE/DX = 0.0 ! ! D34 D(6,3,22,11) 173.0418 -DE/DX = 0.0 ! ! D35 D(6,3,22,20) -71.6714 -DE/DX = 0.0 ! ! D36 D(6,3,22,23) 51.0777 -DE/DX = 0.0 ! ! D37 D(8,3,22,11) 56.971 -DE/DX = 0.0 ! ! D38 D(8,3,22,20) 172.2577 -DE/DX = 0.0 ! ! D39 D(8,3,22,23) -64.9931 -DE/DX = 0.0 ! ! D40 D(12,10,11,14) -0.0008 -DE/DX = 0.0 ! ! D41 D(12,10,11,15) 117.9251 -DE/DX = 0.0 ! ! D42 D(12,10,11,22) -120.9978 -DE/DX = 0.0 ! ! D43 D(13,10,11,14) -117.9263 -DE/DX = 0.0 ! ! D44 D(13,10,11,15) -0.0005 -DE/DX = 0.0 ! ! D45 D(13,10,11,22) 121.0767 -DE/DX = 0.0 ! ! D46 D(18,10,11,14) 120.9964 -DE/DX = 0.0 ! ! D47 D(18,10,11,15) -121.0778 -DE/DX = 0.0 ! ! D48 D(18,10,11,22) -0.0006 -DE/DX = 0.0 ! ! D49 D(11,10,18,2) -59.5181 -DE/DX = 0.0 ! ! D50 D(11,10,18,16) 54.7154 -DE/DX = 0.0 ! ! D51 D(11,10,18,19) 178.6331 -DE/DX = 0.0 ! ! D52 D(12,10,18,2) 62.4797 -DE/DX = 0.0 ! ! D53 D(12,10,18,16) 176.7131 -DE/DX = 0.0 ! ! D54 D(12,10,18,19) -59.3691 -DE/DX = 0.0 ! ! D55 D(13,10,18,2) 178.8003 -DE/DX = 0.0 ! ! D56 D(13,10,18,16) -66.9662 -DE/DX = 0.0 ! ! D57 D(13,10,18,19) 56.9515 -DE/DX = 0.0 ! ! D58 D(10,11,22,3) 59.5195 -DE/DX = 0.0 ! ! D59 D(10,11,22,20) -54.7146 -DE/DX = 0.0 ! ! D60 D(10,11,22,23) -178.632 -DE/DX = 0.0 ! ! D61 D(14,11,22,3) -62.4783 -DE/DX = 0.0 ! ! D62 D(14,11,22,20) -176.7123 -DE/DX = 0.0 ! ! D63 D(14,11,22,23) 59.3703 -DE/DX = 0.0 ! ! D64 D(15,11,22,3) -178.7991 -DE/DX = 0.0 ! ! D65 D(15,11,22,20) 66.9668 -DE/DX = 0.0 ! ! D66 D(15,11,22,23) -56.9506 -DE/DX = 0.0 ! ! D67 D(17,16,18,2) -121.7926 -DE/DX = 0.0 ! ! D68 D(17,16,18,10) 121.6176 -DE/DX = 0.0 ! ! D69 D(17,16,18,19) -0.7678 -DE/DX = 0.0 ! ! D70 D(20,16,18,2) 59.0764 -DE/DX = 0.0 ! ! D71 D(20,16,18,10) -57.5134 -DE/DX = 0.0 ! ! D72 D(20,16,18,19) -179.8989 -DE/DX = 0.0 ! ! D73 D(17,16,20,21) 0.0006 -DE/DX = 0.0 ! ! D74 D(17,16,20,22) -179.0601 -DE/DX = 0.0 ! ! D75 D(18,16,20,21) 179.06 -DE/DX = 0.0 ! ! D76 D(18,16,20,22) -0.0007 -DE/DX = 0.0 ! ! D77 D(16,20,22,3) -59.075 -DE/DX = 0.0 ! ! D78 D(16,20,22,11) 57.5141 -DE/DX = 0.0 ! ! D79 D(16,20,22,23) 179.8997 -DE/DX = 0.0 ! ! D80 D(21,20,22,3) 121.7927 -DE/DX = 0.0 ! ! D81 D(21,20,22,11) -121.6181 -DE/DX = 0.0 ! ! 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Humphrey Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 19 10:52:45 2017.