Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9872. 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 31-Oct-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercis e 2\endo rerun\ts.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=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; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.04473 -0.17572 0. C -1.58669 -0.79538 -1.12431 C -1.65606 1.9436 -1.07398 C -2.07641 1.2602 0.03023 H -2.55483 -0.72493 0.7866 H -2.60619 1.75422 0.83955 C -3.29621 -0.08485 -2.41777 C -3.30031 1.28744 -2.38008 H -1.82988 3.01617 -1.1655 H -1.72304 -1.86687 -1.26786 C -0.58485 1.38696 -1.97943 H -0.67497 1.79447 -3.00355 H 0.39172 1.76092 -1.60101 C -0.5552 -0.15402 -2.0173 H -0.65007 -0.51448 -3.05873 H 0.44238 -0.50764 -1.67586 H -2.90951 2.05566 -3.01656 H -2.87412 -0.82249 -3.06783 O -4.38994 -0.58897 -1.68525 O -4.4109 1.74034 -1.63377 C -5.06997 0.55806 -1.10297 H -4.92575 0.53391 -0.01506 H -6.10839 0.55689 -1.45709 Add virtual bond connecting atoms C7 and C2 Dist= 4.27D+00. Add virtual bond connecting atoms C8 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms H17 and C3 Dist= 4.37D+00. Add virtual bond connecting atoms H17 and H9 Dist= 4.44D+00. Add virtual bond connecting atoms H17 and H12 Dist= 4.25D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.363 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4366 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0865 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.2584 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.5076 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3649 calculate D2E/DX2 analytically ! ! R8 R(3,8) 2.2 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0904 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.509 calculate D2E/DX2 analytically ! ! R11 R(3,17) 2.3146 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0862 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.3728 calculate D2E/DX2 analytically ! ! R14 R(7,18) 1.07 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.4096 calculate D2E/DX2 analytically ! ! R16 R(8,17) 1.0715 calculate D2E/DX2 analytically ! ! R17 R(8,20) 1.4126 calculate D2E/DX2 analytically ! ! R18 R(9,17) 2.3483 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.1059 calculate D2E/DX2 analytically ! ! R20 R(11,13) 1.1121 calculate D2E/DX2 analytically ! ! R21 R(11,14) 1.5417 calculate D2E/DX2 analytically ! ! R22 R(12,17) 2.2498 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.1061 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.1121 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.4551 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.4539 calculate D2E/DX2 analytically ! ! R27 R(21,22) 1.0977 calculate D2E/DX2 analytically ! ! R28 R(21,23) 1.0971 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.6317 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.6761 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.6626 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 94.3024 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 120.909 calculate D2E/DX2 analytically ! ! A6 A(1,2,14) 121.6758 calculate D2E/DX2 analytically ! ! A7 A(7,2,10) 98.0022 calculate D2E/DX2 analytically ! ! A8 A(7,2,14) 92.5688 calculate D2E/DX2 analytically ! ! A9 A(10,2,14) 115.2092 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 95.7841 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 120.7504 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 121.2877 calculate D2E/DX2 analytically ! ! A13 A(4,3,17) 122.4411 calculate D2E/DX2 analytically ! ! A14 A(8,3,9) 97.1466 calculate D2E/DX2 analytically ! ! A15 A(8,3,11) 93.6871 calculate D2E/DX2 analytically ! ! A16 A(9,3,11) 115.1911 calculate D2E/DX2 analytically ! ! A17 A(11,3,17) 84.186 calculate D2E/DX2 analytically ! ! A18 A(1,4,3) 118.4663 calculate D2E/DX2 analytically ! ! A19 A(1,4,6) 118.7548 calculate D2E/DX2 analytically ! ! A20 A(3,4,6) 121.6872 calculate D2E/DX2 analytically ! ! A21 A(2,7,8) 107.52 calculate D2E/DX2 analytically ! ! A22 A(2,7,18) 80.3548 calculate D2E/DX2 analytically ! ! A23 A(2,7,19) 100.2061 calculate D2E/DX2 analytically ! ! A24 A(8,7,18) 134.9907 calculate D2E/DX2 analytically ! ! A25 A(8,7,19) 109.9327 calculate D2E/DX2 analytically ! ! A26 A(18,7,19) 112.04 calculate D2E/DX2 analytically ! ! A27 A(3,8,7) 108.1922 calculate D2E/DX2 analytically ! ! A28 A(3,8,20) 100.2716 calculate D2E/DX2 analytically ! ! A29 A(7,8,17) 134.3725 calculate D2E/DX2 analytically ! ! A30 A(7,8,20) 109.7153 calculate D2E/DX2 analytically ! ! A31 A(17,8,20) 111.7598 calculate D2E/DX2 analytically ! ! A32 A(3,11,12) 111.2157 calculate D2E/DX2 analytically ! ! A33 A(3,11,13) 107.1664 calculate D2E/DX2 analytically ! ! A34 A(3,11,14) 113.3962 calculate D2E/DX2 analytically ! ! A35 A(12,11,13) 105.2341 calculate D2E/DX2 analytically ! ! A36 A(12,11,14) 110.3116 calculate D2E/DX2 analytically ! ! A37 A(13,11,14) 109.1217 calculate D2E/DX2 analytically ! ! A38 A(11,12,17) 97.4159 calculate D2E/DX2 analytically ! ! A39 A(2,14,11) 113.4226 calculate D2E/DX2 analytically ! ! A40 A(2,14,15) 111.1236 calculate D2E/DX2 analytically ! ! A41 A(2,14,16) 107.2545 calculate D2E/DX2 analytically ! ! A42 A(11,14,15) 110.3158 calculate D2E/DX2 analytically ! ! A43 A(11,14,16) 109.1184 calculate D2E/DX2 analytically ! ! A44 A(15,14,16) 105.2112 calculate D2E/DX2 analytically ! ! A45 A(3,17,12) 56.7462 calculate D2E/DX2 analytically ! ! A46 A(8,17,9) 89.5817 calculate D2E/DX2 analytically ! ! A47 A(8,17,12) 105.9972 calculate D2E/DX2 analytically ! ! A48 A(9,17,12) 65.5624 calculate D2E/DX2 analytically ! ! A49 A(7,19,21) 106.7778 calculate D2E/DX2 analytically ! ! A50 A(8,20,21) 106.7708 calculate D2E/DX2 analytically ! ! A51 A(19,21,20) 106.4437 calculate D2E/DX2 analytically ! ! A52 A(19,21,22) 108.5339 calculate D2E/DX2 analytically ! ! A53 A(19,21,23) 108.2004 calculate D2E/DX2 analytically ! ! A54 A(20,21,22) 108.6724 calculate D2E/DX2 analytically ! ! A55 A(20,21,23) 108.1839 calculate D2E/DX2 analytically ! ! A56 A(22,21,23) 116.3735 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -66.0666 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) -168.0573 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,14) 29.6284 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 102.1691 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,10) 0.1784 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,14) -162.1358 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.5262 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 168.7882 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -168.0687 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.1933 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 58.2291 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,18) -167.4749 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -56.6106 calculate D2E/DX2 analytically ! ! D14 D(10,2,7,8) -179.7134 calculate D2E/DX2 analytically ! ! D15 D(10,2,7,18) -45.4175 calculate D2E/DX2 analytically ! ! D16 D(10,2,7,19) 65.4468 calculate D2E/DX2 analytically ! ! D17 D(14,2,7,8) -63.8102 calculate D2E/DX2 analytically ! ! D18 D(14,2,7,18) 70.4857 calculate D2E/DX2 analytically ! ! D19 D(14,2,7,19) -178.65 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,11) -27.9426 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,15) -152.9019 calculate D2E/DX2 analytically ! ! D22 D(1,2,14,16) 92.6084 calculate D2E/DX2 analytically ! ! D23 D(7,2,14,11) 68.7142 calculate D2E/DX2 analytically ! ! D24 D(7,2,14,15) -56.2451 calculate D2E/DX2 analytically ! ! D25 D(7,2,14,16) -170.7347 calculate D2E/DX2 analytically ! ! D26 D(10,2,14,11) 168.801 calculate D2E/DX2 analytically ! ! D27 D(10,2,14,15) 43.8417 calculate D2E/DX2 analytically ! ! D28 D(10,2,14,16) -70.648 calculate D2E/DX2 analytically ! ! D29 D(8,3,4,1) 66.9701 calculate D2E/DX2 analytically ! ! D30 D(8,3,4,6) -100.9313 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) 168.8446 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,6) 0.9432 calculate D2E/DX2 analytically ! ! D33 D(11,3,4,1) -30.9154 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,6) 161.1832 calculate D2E/DX2 analytically ! ! D35 D(17,3,4,1) 73.315 calculate D2E/DX2 analytically ! ! D36 D(17,3,4,6) -94.5864 calculate D2E/DX2 analytically ! ! D37 D(4,3,8,7) -57.4291 calculate D2E/DX2 analytically ! ! D38 D(4,3,8,20) 57.4329 calculate D2E/DX2 analytically ! ! D39 D(9,3,8,7) -179.4779 calculate D2E/DX2 analytically ! ! D40 D(9,3,8,20) -64.6159 calculate D2E/DX2 analytically ! ! D41 D(11,3,8,7) 64.5495 calculate D2E/DX2 analytically ! ! D42 D(11,3,8,20) 179.4115 calculate D2E/DX2 analytically ! ! D43 D(4,3,11,12) 154.7668 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,13) -90.7186 calculate D2E/DX2 analytically ! ! D45 D(4,3,11,14) 29.7599 calculate D2E/DX2 analytically ! ! D46 D(8,3,11,12) 55.7145 calculate D2E/DX2 analytically ! ! D47 D(8,3,11,13) 170.2291 calculate D2E/DX2 analytically ! ! D48 D(8,3,11,14) -69.2924 calculate D2E/DX2 analytically ! ! D49 D(9,3,11,12) -43.9617 calculate D2E/DX2 analytically ! ! D50 D(9,3,11,13) 70.5528 calculate D2E/DX2 analytically ! ! D51 D(9,3,11,14) -168.9686 calculate D2E/DX2 analytically ! ! D52 D(17,3,11,12) 30.0802 calculate D2E/DX2 analytically ! ! D53 D(17,3,11,13) 144.5947 calculate D2E/DX2 analytically ! ! D54 D(17,3,11,14) -94.9267 calculate D2E/DX2 analytically ! ! D55 D(4,3,17,12) -139.5711 calculate D2E/DX2 analytically ! ! D56 D(11,3,17,12) -15.9411 calculate D2E/DX2 analytically ! ! D57 D(2,7,8,3) -0.4811 calculate D2E/DX2 analytically ! ! D58 D(2,7,8,17) 96.6714 calculate D2E/DX2 analytically ! ! D59 D(2,7,8,20) -108.9718 calculate D2E/DX2 analytically ! ! D60 D(18,7,8,3) -94.3314 calculate D2E/DX2 analytically ! ! D61 D(18,7,8,17) 2.8211 calculate D2E/DX2 analytically ! ! D62 D(18,7,8,20) 157.1779 calculate D2E/DX2 analytically ! ! D63 D(19,7,8,3) 107.7064 calculate D2E/DX2 analytically ! ! D64 D(19,7,8,17) -155.1411 calculate D2E/DX2 analytically ! ! D65 D(19,7,8,20) -0.7843 calculate D2E/DX2 analytically ! ! D66 D(2,7,19,21) 109.9463 calculate D2E/DX2 analytically ! ! D67 D(8,7,19,21) -3.0493 calculate D2E/DX2 analytically ! ! D68 D(18,7,19,21) -166.4137 calculate D2E/DX2 analytically ! ! D69 D(7,8,17,9) -127.409 calculate D2E/DX2 analytically ! ! D70 D(7,8,17,12) -63.0336 calculate D2E/DX2 analytically ! ! D71 D(20,8,17,9) 78.609 calculate D2E/DX2 analytically ! ! D72 D(20,8,17,12) 142.9844 calculate D2E/DX2 analytically ! ! D73 D(3,8,20,21) -109.4125 calculate D2E/DX2 analytically ! ! D74 D(7,8,20,21) 4.29 calculate D2E/DX2 analytically ! ! D75 D(17,8,20,21) 164.8343 calculate D2E/DX2 analytically ! ! D76 D(3,11,12,17) -31.1528 calculate D2E/DX2 analytically ! ! D77 D(13,11,12,17) -146.8651 calculate D2E/DX2 analytically ! ! D78 D(14,11,12,17) 95.5658 calculate D2E/DX2 analytically ! ! D79 D(3,11,14,2) -0.9828 calculate D2E/DX2 analytically ! ! D80 D(3,11,14,15) 124.41 calculate D2E/DX2 analytically ! ! D81 D(3,11,14,16) -120.4741 calculate D2E/DX2 analytically ! ! D82 D(12,11,14,2) -126.4748 calculate D2E/DX2 analytically ! ! D83 D(12,11,14,15) -1.0819 calculate D2E/DX2 analytically ! ! D84 D(12,11,14,16) 114.034 calculate D2E/DX2 analytically ! ! D85 D(13,11,14,2) 118.3823 calculate D2E/DX2 analytically ! ! D86 D(13,11,14,15) -116.2248 calculate D2E/DX2 analytically ! ! D87 D(13,11,14,16) -1.1089 calculate D2E/DX2 analytically ! ! D88 D(11,12,17,3) 22.0851 calculate D2E/DX2 analytically ! ! D89 D(11,12,17,8) -30.638 calculate D2E/DX2 analytically ! ! D90 D(11,12,17,9) 51.394 calculate D2E/DX2 analytically ! ! D91 D(7,19,21,20) 5.5462 calculate D2E/DX2 analytically ! ! D92 D(7,19,21,22) -111.2629 calculate D2E/DX2 analytically ! ! D93 D(7,19,21,23) 121.6216 calculate D2E/DX2 analytically ! ! D94 D(8,20,21,19) -5.9995 calculate D2E/DX2 analytically ! ! D95 D(8,20,21,22) 110.7171 calculate D2E/DX2 analytically ! ! D96 D(8,20,21,23) -122.086 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.044728 -0.175719 0.000000 2 6 0 -1.586693 -0.795383 -1.124309 3 6 0 -1.656059 1.943596 -1.073980 4 6 0 -2.076407 1.260199 0.030227 5 1 0 -2.554832 -0.724935 0.786597 6 1 0 -2.606187 1.754224 0.839548 7 6 0 -3.296209 -0.084846 -2.417765 8 6 0 -3.300313 1.287437 -2.380075 9 1 0 -1.829880 3.016166 -1.165495 10 1 0 -1.723039 -1.866874 -1.267861 11 6 0 -0.584853 1.386955 -1.979427 12 1 0 -0.674970 1.794465 -3.003549 13 1 0 0.391721 1.760917 -1.601006 14 6 0 -0.555202 -0.154023 -2.017302 15 1 0 -0.650070 -0.514477 -3.058733 16 1 0 0.442384 -0.507640 -1.675863 17 1 0 -2.909512 2.055660 -3.016560 18 1 0 -2.874116 -0.822488 -3.067831 19 8 0 -4.389936 -0.588972 -1.685249 20 8 0 -4.410902 1.740344 -1.633766 21 6 0 -5.069970 0.558058 -1.102968 22 1 0 -4.925751 0.533909 -0.015055 23 1 0 -6.108392 0.556891 -1.457093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363030 0.000000 3 C 2.407487 2.740319 0.000000 4 C 1.436585 2.407943 1.364916 0.000000 5 H 1.086545 2.143319 3.374996 2.177554 0.000000 6 H 2.178246 3.375885 2.144806 1.086153 2.480256 7 C 2.723977 2.258392 2.934353 3.047905 3.350715 8 C 3.063017 2.975161 2.200000 2.703376 3.825336 9 H 3.404801 3.819521 1.090411 2.138679 4.281595 10 H 2.137980 1.089629 3.815987 3.404187 2.493331 11 C 2.913986 2.549021 1.509028 2.505895 3.998973 12 H 3.844368 3.327175 2.169795 3.384267 4.924070 13 H 3.500009 3.267420 2.122388 3.000549 4.534565 14 C 2.507721 1.507565 2.549853 2.916584 3.490890 15 H 3.378709 2.167526 3.315627 3.837393 4.296391 16 H 3.017352 2.122301 3.282420 3.518566 3.885129 17 H 3.850524 3.668639 2.314588 3.257259 4.724564 18 H 3.243113 2.331410 3.620818 3.817314 3.868860 19 O 2.917335 2.866257 3.776458 3.422676 3.081577 20 O 3.455325 3.829571 2.818480 2.906764 3.921830 21 C 3.302583 3.737041 3.684473 3.276973 3.397418 22 H 2.967169 3.761219 3.714758 2.940801 2.801534 23 H 4.378722 4.731295 4.678995 4.354729 4.393747 6 7 8 9 10 6 H 0.000000 7 C 3.803735 0.000000 8 C 3.326511 1.372807 0.000000 9 H 2.493060 3.651654 2.574079 0.000000 10 H 4.281761 2.640600 3.697904 4.885281 0.000000 11 C 3.488165 3.116054 2.746661 2.206107 3.519829 12 H 4.301234 3.278086 2.745582 2.490946 4.185268 13 H 3.865721 4.204137 3.802926 2.588596 4.212370 14 C 4.001192 2.770970 3.121706 3.521431 2.204396 15 H 4.916299 2.756352 3.275860 4.176331 2.487461 16 H 4.553801 3.834873 4.210225 4.223845 2.589023 17 H 3.879747 2.256071 1.071450 2.348323 4.455552 18 H 4.688160 1.069983 2.259742 4.409600 2.378153 19 O 3.879037 1.409596 2.278371 4.452084 2.986568 20 O 3.061776 2.277831 1.412625 2.916963 4.513371 21 C 3.357739 2.299618 2.301018 4.067479 4.136355 22 H 2.756790 2.968380 2.967014 4.131529 4.194120 23 H 4.355870 3.040245 3.044815 4.943554 5.014157 11 12 13 14 15 11 C 0.000000 12 H 1.105898 0.000000 13 H 1.112091 1.762408 0.000000 14 C 1.541729 2.187152 2.176456 0.000000 15 H 2.187372 2.309736 2.896155 1.106122 0.000000 16 H 2.176432 2.882866 2.270357 1.112117 1.762337 17 H 2.631891 2.249793 3.603999 3.379940 3.422347 18 H 3.362586 3.418891 4.414889 2.632075 2.245292 19 O 4.297614 4.606480 5.328538 3.873580 3.984797 20 O 3.857851 3.979500 4.802779 4.313021 4.610706 21 C 4.644516 4.945395 5.614711 4.661137 4.950845 22 H 4.840438 5.346890 5.682983 4.856330 5.352059 23 H 5.609931 5.783182 6.612251 5.626469 5.788468 16 17 18 19 20 16 H 0.000000 17 H 4.427548 0.000000 18 H 3.610523 2.878822 0.000000 19 O 4.833014 3.310306 2.064891 0.000000 20 O 5.348793 2.065361 3.314568 2.329979 0.000000 21 C 5.643578 3.251496 3.253977 1.455052 1.453932 22 H 5.714891 3.923006 3.920263 2.082668 2.083454 23 H 6.640313 3.861487 3.867519 2.078015 2.076836 21 22 23 21 C 0.000000 22 H 1.097696 0.000000 23 H 1.097145 1.865112 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 0.607125 -0.756261 1.422544 2 6 0 1.065160 -1.375925 0.298235 3 6 0 0.995794 1.363054 0.348564 4 6 0 0.575446 0.679657 1.452771 5 1 0 0.097021 -1.305477 2.209141 6 1 0 0.045666 1.173682 2.262092 7 6 0 -0.644356 -0.665388 -0.995221 8 6 0 -0.648460 0.706895 -0.957531 9 1 0 0.821973 2.435624 0.257049 10 1 0 0.928814 -2.447416 0.154683 11 6 0 2.067000 0.806413 -0.556883 12 1 0 1.976883 1.213923 -1.581005 13 1 0 3.043574 1.180375 -0.178462 14 6 0 2.096651 -0.734565 -0.594758 15 1 0 2.001783 -1.095019 -1.636189 16 1 0 3.094237 -1.088182 -0.253319 17 1 0 -0.257659 1.475118 -1.594016 18 1 0 -0.222263 -1.403030 -1.645287 19 8 0 -1.738083 -1.169514 -0.262705 20 8 0 -1.759049 1.159802 -0.211222 21 6 0 -2.418117 -0.022484 0.319576 22 1 0 -2.273898 -0.046633 1.407489 23 1 0 -3.456539 -0.023651 -0.034549 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9478643 1.0743302 0.9852261 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.147300047071 -1.429126092608 2.688218733298 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.012860699294 -2.600121389189 0.563582634559 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.881778208541 2.575798810923 0.658690661101 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.087435545114 1.284365679589 2.745339485116 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 0.183343137214 -2.466993873441 4.174671640247 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 0.086296479919 2.217937681166 4.274734528710 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 -1.217656295072 -1.257400894509 -1.880694970378 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 23 - 26 -1.225411604774 1.335838152683 -1.809471192430 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.553304221150 4.602662385276 0.485752374050 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 1.755204001326 -4.624945920487 0.292308668731 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 3.906064129195 1.523899667960 -1.052356196742 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 3.735767716797 2.293981972670 -2.987666303405 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 34 - 34 5.751521572123 2.230585342152 -0.337244143809 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 35 - 38 3.962096256881 -1.388126731572 -1.123929574025 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 3.782821684919 -2.069286066340 -3.091948950322 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 5.847260558324 -2.056366109353 -0.478703372938 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 41 - 41 -0.486904671585 2.787569195686 -3.012253530120 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 42 - 42 -0.420016190380 -2.651342297486 -3.109141678679 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O19 Shell 19 SP 6 bf 43 - 46 -3.284500835630 -2.210060870276 -0.496440342422 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O20 Shell 20 SP 6 bf 47 - 50 -3.324120619269 2.191708448603 -0.399151571922 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C21 Shell 21 SP 6 bf 51 - 54 -4.569578751073 -0.042488241460 0.603911279961 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H22 Shell 22 S 6 bf 55 - 55 -4.297044340137 -0.088123251122 2.659768906367 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 -6.531911941543 -0.044693456248 -0.065287986847 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 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 381.7342220720 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=911009. 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) = -0.107106940233E-01 A.U. after 17 cycles NFock= 16 Conv=0.32D-08 -V/T= 0.9997 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 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= 69 RMS=1.19D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.31D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.41D-04 Max=8.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.37D-04 Max=2.26D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.75D-05 Max=4.23D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.58D-06 Max=8.84D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.73D-06 Max=2.42D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=3.85D-07 Max=5.13D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 33 RMS=8.21D-08 Max=7.19D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.11D-08 Max=8.51D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.18D-09 Max=8.35D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -1.16815 -1.08692 -1.05824 -0.96588 -0.95428 Alpha occ. eigenvalues -- -0.94994 -0.87118 -0.80350 -0.79200 -0.76348 Alpha occ. eigenvalues -- -0.65939 -0.63351 -0.62327 -0.59963 -0.58275 Alpha occ. eigenvalues -- -0.56859 -0.55608 -0.53116 -0.50737 -0.49848 Alpha occ. eigenvalues -- -0.49197 -0.48450 -0.46363 -0.46238 -0.44465 Alpha occ. eigenvalues -- -0.43109 -0.42309 -0.39104 -0.31328 -0.30095 Alpha virt. eigenvalues -- 0.01764 0.02717 0.06088 0.08282 0.08624 Alpha virt. eigenvalues -- 0.11163 0.14354 0.14855 0.16300 0.17201 Alpha virt. eigenvalues -- 0.17253 0.18248 0.18420 0.18887 0.19151 Alpha virt. eigenvalues -- 0.20556 0.20846 0.20950 0.21251 0.21741 Alpha virt. eigenvalues -- 0.22063 0.22656 0.23066 0.23481 0.24097 Alpha virt. eigenvalues -- 0.24176 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16815 -1.08692 -1.05824 -0.96588 -0.95428 1 1 C 1S 0.07415 0.31546 -0.02768 -0.31693 -0.27922 2 1PX -0.00627 0.04560 0.00118 -0.00201 0.03675 3 1PY 0.01443 0.05219 0.01564 -0.05452 -0.07732 4 1PZ -0.03081 -0.10628 0.01467 0.00368 -0.01061 5 2 C 1S 0.07258 0.34466 -0.05066 -0.10941 0.00969 6 1PX -0.01785 0.02464 0.01290 0.03152 0.13346 7 1PY 0.02600 0.10821 0.00011 -0.03417 -0.01328 8 1PZ -0.00004 0.01502 0.00306 -0.13107 -0.13682 9 3 C 1S 0.07638 0.34849 0.04413 -0.05791 -0.08487 10 1PX -0.01863 0.03027 -0.01557 0.02807 0.13067 11 1PY -0.02687 -0.10692 0.00326 0.04189 0.02216 12 1PZ -0.00160 0.01067 -0.00375 -0.12922 -0.13786 13 4 C 1S 0.07584 0.31625 0.02027 -0.29114 -0.32627 14 1PX -0.00622 0.04740 -0.00355 -0.00059 0.02682 15 1PY -0.01217 -0.04500 0.01802 0.07236 0.04596 16 1PZ -0.03252 -0.10947 -0.01190 -0.00482 0.01275 17 5 H 1S 0.02472 0.09010 -0.01255 -0.13260 -0.12035 18 6 H 1S 0.02561 0.09035 0.01066 -0.12182 -0.14035 19 7 C 1S 0.30356 0.07694 -0.15824 0.37547 -0.20619 20 1PX -0.13656 0.09507 0.11572 0.00997 -0.00042 21 1PY 0.07106 0.01995 0.12013 0.09332 -0.05937 22 1PZ 0.10297 -0.00798 -0.07708 -0.05288 -0.00208 23 8 C 1S 0.30266 0.08420 0.15930 0.38302 -0.22111 24 1PX -0.13474 0.09395 -0.11980 0.01447 -0.00984 25 1PY -0.07818 -0.01372 0.11292 -0.08464 0.04838 26 1PZ 0.09698 -0.00555 0.08130 -0.05946 0.00074 27 9 H 1S 0.02730 0.11247 0.02558 -0.00100 -0.03412 28 10 H 1S 0.02540 0.11052 -0.02656 -0.02543 0.01073 29 11 C 1S 0.05118 0.36068 0.01238 0.12496 0.35399 30 1PX -0.01904 -0.05984 -0.00802 0.00291 0.06340 31 1PY -0.00801 -0.05686 0.01168 -0.01014 -0.08494 32 1PZ 0.00896 0.05271 0.00289 -0.05052 -0.04689 33 12 H 1S 0.02132 0.13785 0.00806 0.08452 0.16209 34 13 H 1S 0.01654 0.13942 0.00464 0.04718 0.16527 35 14 C 1S 0.05041 0.35877 -0.02262 0.09971 0.40478 36 1PX -0.01866 -0.06076 0.00847 0.00960 0.04716 37 1PY 0.00735 0.05305 0.01021 0.02803 0.05882 38 1PZ 0.00920 0.05543 -0.00379 -0.05519 -0.03235 39 15 H 1S 0.02107 0.13719 -0.01191 0.07249 0.18559 40 16 H 1S 0.01622 0.13825 -0.00878 0.03629 0.18929 41 17 H 1S 0.07440 0.06184 0.06787 0.17140 -0.08117 42 18 H 1S 0.07400 0.05922 -0.06830 0.16271 -0.06604 43 19 O 1S 0.47026 -0.14988 -0.62086 -0.06711 0.06276 44 1PX 0.06178 0.03278 -0.05915 0.17326 -0.12472 45 1PY 0.21304 -0.05188 -0.08788 -0.04311 0.03551 46 1PZ -0.02562 -0.00950 0.03000 -0.14780 0.08061 47 20 O 1S 0.46529 -0.13559 0.62565 -0.07633 0.08303 48 1PX 0.06516 0.03459 0.05976 0.17733 -0.13445 49 1PY -0.20985 0.05101 -0.08917 0.05520 -0.04610 50 1PZ -0.03344 -0.00857 -0.03171 -0.14744 0.08282 51 21 C 1S 0.32504 -0.12107 0.00418 -0.35542 0.24768 52 1PX 0.15298 -0.02471 -0.00106 0.02588 -0.02553 53 1PY 0.00328 0.00149 0.24731 -0.00231 0.00678 54 1PZ -0.11670 0.03617 0.00467 -0.03102 -0.00391 55 22 H 1S 0.10454 -0.03335 0.00141 -0.17480 0.09831 56 23 H 1S 0.09821 -0.04711 0.00149 -0.16321 0.12117 6 7 8 9 10 O O O O O Eigenvalues -- -0.94994 -0.87118 -0.80350 -0.79200 -0.76348 1 1 C 1S 0.25291 -0.02951 -0.17521 0.24183 -0.20836 2 1PX 0.03761 -0.01906 -0.01685 -0.02286 0.09065 3 1PY -0.15718 -0.00055 0.12381 -0.15126 -0.22000 4 1PZ -0.10101 -0.00131 0.01985 -0.01255 -0.21618 5 2 C 1S 0.45034 -0.02185 -0.10360 0.01992 0.35851 6 1PX 0.00160 -0.02365 0.02355 -0.18561 -0.01268 7 1PY -0.01196 0.00200 -0.00145 -0.00054 -0.14076 8 1PZ 0.03021 -0.02230 -0.14516 0.21174 -0.03821 9 3 C 1S -0.44965 -0.02763 0.08481 -0.03288 0.36074 10 1PX -0.02610 -0.02526 -0.01895 0.18815 -0.01271 11 1PY -0.01337 -0.00374 -0.01912 0.01022 0.14165 12 1PZ -0.01654 -0.02510 0.14950 -0.20763 -0.03165 13 4 C 1S -0.21933 -0.03337 0.18755 -0.23600 -0.20872 14 1PX -0.03555 -0.02021 0.00841 0.02954 0.08116 15 1PY -0.16935 -0.00311 0.11244 -0.15713 0.23224 16 1PZ 0.09364 -0.00022 -0.00681 0.01245 -0.20667 17 5 H 1S 0.11000 -0.00761 -0.10310 0.15366 -0.14758 18 6 H 1S -0.09572 -0.00918 0.10988 -0.15021 -0.14774 19 7 C 1S 0.11560 0.23445 0.32433 0.13481 -0.02242 20 1PX 0.04559 0.12668 -0.00854 -0.01559 0.05276 21 1PY -0.04343 0.21978 -0.22578 -0.09323 -0.08121 22 1PZ -0.00469 -0.09356 -0.04039 0.00426 0.01600 23 8 C 1S -0.03089 0.23468 -0.32039 -0.13216 -0.04205 24 1PX -0.04876 0.12847 0.01307 0.01701 0.05712 25 1PY -0.06546 -0.21311 -0.23087 -0.09440 0.06686 26 1PZ -0.00625 -0.10470 0.03181 -0.01247 0.02304 27 9 H 1S -0.21180 -0.01240 0.01710 -0.01772 0.25132 28 10 H 1S 0.21274 -0.00875 -0.03239 0.00770 0.25133 29 11 C 1S -0.27237 -0.05150 -0.07059 0.35136 -0.13934 30 1PX 0.05949 -0.02639 0.00538 0.02701 -0.16398 31 1PY -0.13475 0.00548 -0.04443 0.18728 0.15144 32 1PZ -0.05524 -0.01849 0.03608 -0.02193 0.11913 33 12 H 1S -0.12671 -0.00753 -0.06693 0.20599 -0.08760 34 13 H 1S -0.12800 -0.03794 -0.02991 0.20071 -0.09388 35 14 C 1S 0.20984 -0.04759 0.07835 -0.34525 -0.14545 36 1PX -0.06355 -0.02619 0.00266 -0.02862 -0.15794 37 1PY -0.15145 -0.00799 -0.03439 0.19107 -0.16001 38 1PZ 0.05222 -0.01768 -0.04164 0.02789 0.11217 39 15 H 1S 0.10059 -0.00556 0.07047 -0.20243 -0.08914 40 16 H 1S 0.09746 -0.03551 0.03490 -0.19719 -0.09878 41 17 H 1S -0.05779 0.08948 -0.25155 -0.08083 0.02063 42 18 H 1S 0.09110 0.08935 0.25136 0.08257 0.03650 43 19 O 1S -0.09964 -0.36737 -0.11353 -0.05778 0.02809 44 1PX 0.07334 -0.11012 0.27873 0.14339 -0.00657 45 1PY -0.02638 0.16711 -0.05062 -0.02407 -0.03459 46 1PZ -0.04048 0.08950 -0.21983 -0.09510 0.01937 47 20 O 1S 0.08364 -0.37106 0.10791 0.05793 0.03309 48 1PX -0.02573 -0.10682 -0.27612 -0.14558 -0.02741 49 1PY -0.01453 -0.17190 -0.06678 -0.03172 0.02879 50 1PZ 0.00267 0.08024 0.21548 0.09080 0.03898 51 21 C 1S -0.04781 0.45786 0.00016 0.00052 0.04538 52 1PX 0.00440 -0.10018 -0.00224 -0.00210 -0.02867 53 1PY 0.06427 -0.00441 0.26082 0.12793 0.00937 54 1PZ -0.00166 0.08096 0.00642 0.00123 0.01369 55 22 H 1S -0.02203 0.24095 0.00064 -0.00102 0.01901 56 23 H 1S -0.02289 0.24294 -0.00005 0.00102 0.03506 11 12 13 14 15 O O O O O Eigenvalues -- -0.65939 -0.63351 -0.62327 -0.59963 -0.58275 1 1 C 1S -0.05399 -0.00583 -0.03810 0.22043 -0.01126 2 1PX 0.11249 -0.14942 0.03040 -0.05299 0.07433 3 1PY 0.03243 -0.13135 0.16422 -0.11990 -0.04952 4 1PZ -0.15635 0.12136 -0.17478 0.14212 -0.02246 5 2 C 1S 0.03428 0.01233 -0.05544 -0.21573 -0.01749 6 1PX 0.06036 -0.07168 -0.03500 0.03353 0.05922 7 1PY 0.13230 -0.19464 0.25391 0.17232 0.00880 8 1PZ 0.05821 -0.03728 -0.05476 0.14070 0.11478 9 3 C 1S 0.02972 0.01215 -0.04683 0.21769 -0.01331 10 1PX 0.06736 -0.08142 -0.02790 -0.04234 0.05294 11 1PY -0.13804 0.19201 -0.24447 0.17992 0.00330 12 1PZ 0.05702 -0.03320 -0.07523 -0.13523 0.10978 13 4 C 1S -0.04957 -0.01039 -0.05085 -0.21923 -0.02003 14 1PX 0.11254 -0.15556 0.03765 0.05540 0.07114 15 1PY -0.01891 0.11650 -0.16222 -0.11127 0.04974 16 1PZ -0.15715 0.12551 -0.18660 -0.14382 -0.02336 17 5 H 1S -0.14253 0.14566 -0.16012 0.23568 -0.02070 18 6 H 1S -0.13929 0.14240 -0.17072 -0.23307 -0.02716 19 7 C 1S -0.06644 -0.02432 0.02256 -0.04328 0.04665 20 1PX -0.13070 0.00511 0.16764 -0.11512 -0.17362 21 1PY 0.25928 0.02493 -0.08240 0.03139 -0.15935 22 1PZ 0.18972 0.19612 0.06819 0.06750 0.04796 23 8 C 1S -0.06558 -0.02485 0.02487 0.03650 0.04705 24 1PX -0.12751 0.00704 0.16414 0.11295 -0.17473 25 1PY -0.26888 -0.03529 0.07996 0.02993 0.15614 26 1PZ 0.17851 0.19655 0.07402 -0.05706 0.05266 27 9 H 1S -0.08938 0.13807 -0.17037 0.24411 -0.01464 28 10 H 1S -0.08260 0.13856 -0.18055 -0.24156 -0.02882 29 11 C 1S 0.00958 0.01675 -0.01011 -0.17555 0.00079 30 1PX 0.00865 0.06717 -0.17368 -0.17853 0.25062 31 1PY -0.06103 0.08255 -0.13978 -0.07135 -0.01802 32 1PZ 0.16392 -0.13543 0.01744 0.07217 0.24636 33 12 H 1S -0.12025 0.10458 -0.03960 -0.13467 -0.17803 34 13 H 1S 0.03007 0.03657 -0.13459 -0.18696 0.20459 35 14 C 1S 0.00348 0.01550 -0.00284 0.17623 0.00680 36 1PX 0.00377 0.07003 -0.17264 0.17633 0.25521 37 1PY 0.05563 -0.07265 0.12932 -0.06116 0.01404 38 1PZ 0.16752 -0.13810 0.02202 -0.08651 0.24590 39 15 H 1S -0.12399 0.10241 -0.03240 0.13963 -0.17714 40 16 H 1S 0.02366 0.03786 -0.12832 0.18385 0.20894 41 17 H 1S -0.26142 -0.08880 0.05965 0.09509 0.02215 42 18 H 1S -0.26143 -0.08568 0.06361 -0.10598 0.01759 43 19 O 1S -0.15337 -0.07974 0.09104 0.01968 -0.07671 44 1PX 0.05113 0.23699 0.11716 0.13172 0.26035 45 1PY 0.27398 0.08246 -0.16216 -0.02528 -0.08169 46 1PZ 0.02243 0.20334 0.21044 -0.11917 -0.15512 47 20 O 1S -0.15279 -0.08062 0.09069 -0.02734 -0.07609 48 1PX 0.05818 0.23515 0.11459 -0.14041 0.25831 49 1PY -0.27219 -0.08832 0.15302 -0.04972 0.09339 50 1PZ 0.00789 0.20513 0.21458 0.11071 -0.14632 51 21 C 1S -0.09786 -0.00858 0.02767 -0.00163 0.12732 52 1PX 0.23226 0.31973 0.10983 -0.00189 -0.20292 53 1PY 0.00361 -0.00185 -0.00727 0.15807 -0.00710 54 1PZ -0.14006 0.31112 0.35166 -0.01293 0.28837 55 22 H 1S -0.13263 0.22598 0.24819 -0.01261 0.24850 56 23 H 1S -0.16763 -0.26705 -0.12420 0.00280 0.14220 16 17 18 19 20 O O O O O Eigenvalues -- -0.56859 -0.55608 -0.53116 -0.50737 -0.49848 1 1 C 1S -0.09482 -0.00218 -0.00486 0.02811 0.03126 2 1PX 0.07213 0.04968 0.02551 0.17047 0.08741 3 1PY 0.05927 -0.05277 -0.29410 0.03488 0.11128 4 1PZ -0.09217 0.07244 -0.25294 -0.25112 -0.10659 5 2 C 1S 0.11997 -0.01333 -0.01868 0.07258 -0.02190 6 1PX 0.06565 0.09165 -0.26584 0.09067 -0.04272 7 1PY -0.05107 -0.03707 0.01708 0.41838 -0.01817 8 1PZ -0.00657 0.06058 0.30893 0.11295 0.08101 9 3 C 1S -0.12070 -0.01081 -0.02105 -0.07311 -0.01427 10 1PX -0.06062 0.08665 -0.26851 -0.10865 -0.02679 11 1PY -0.05879 0.04224 -0.04337 0.41627 -0.03370 12 1PZ -0.00704 0.05960 0.30461 -0.08671 0.09497 13 4 C 1S 0.09568 -0.00474 -0.00166 -0.02507 0.03542 14 1PX -0.07518 0.04778 0.00657 -0.15744 0.11212 15 1PY 0.03951 0.05071 0.30657 0.01371 -0.10379 16 1PZ 0.09684 0.07222 -0.23751 0.24700 -0.13904 17 5 H 1S -0.13910 0.03903 -0.03990 -0.19055 -0.11481 18 6 H 1S 0.13715 0.03616 -0.03404 0.18267 -0.13539 19 7 C 1S -0.17712 0.06679 0.01512 0.05774 -0.05019 20 1PX -0.21038 0.18367 0.05482 0.00812 -0.02483 21 1PY 0.10858 0.16366 0.06060 -0.04204 -0.35210 22 1PZ 0.21188 -0.19693 0.00783 -0.03290 -0.17981 23 8 C 1S 0.17661 0.06842 0.02047 -0.06487 -0.04122 24 1PX 0.20466 0.18714 0.05884 -0.00922 -0.03203 25 1PY 0.12333 -0.15004 -0.05817 0.00259 0.36297 26 1PZ -0.20633 -0.21089 0.00437 0.00996 -0.16700 27 9 H 1S -0.09028 0.00978 -0.03277 0.28760 -0.02974 28 10 H 1S 0.08713 0.00450 -0.03077 -0.28960 0.00338 29 11 C 1S 0.03225 -0.02009 -0.00823 -0.03674 -0.04148 30 1PX 0.02125 0.20390 0.20973 0.07355 0.10813 31 1PY 0.00909 0.04362 -0.24576 0.02065 0.10675 32 1PZ -0.11369 0.24499 -0.22477 -0.21205 -0.06838 33 12 H 1S 0.10313 -0.16559 0.07059 0.12834 0.06016 34 13 H 1S 0.00464 0.18742 0.01489 -0.01860 0.05767 35 14 C 1S -0.03225 -0.01581 -0.00835 0.03399 -0.04506 36 1PX -0.02999 0.21324 0.19956 -0.06928 0.11698 37 1PY 0.00177 -0.04917 0.26412 0.00786 -0.09974 38 1PZ 0.11608 0.24110 -0.20958 0.20490 -0.10295 39 15 H 1S -0.10362 -0.16489 0.06571 -0.12210 0.07738 40 16 H 1S -0.01091 0.19221 0.01882 0.01523 0.05404 41 17 H 1S 0.29998 0.08293 -0.01050 -0.02325 0.23673 42 18 H 1S -0.30083 0.07641 -0.01509 0.05287 0.22954 43 19 O 1S 0.07705 0.14630 0.04102 -0.04863 -0.11010 44 1PX 0.26997 -0.21558 -0.04409 -0.03302 -0.01381 45 1PY -0.11169 -0.10051 -0.06765 0.13140 0.26431 46 1PZ -0.18441 0.23699 0.03952 -0.01360 -0.01315 47 20 O 1S -0.07800 0.14323 0.03613 0.03165 -0.11944 48 1PX -0.26324 -0.22722 -0.04683 0.02606 -0.01040 49 1PY -0.12037 0.08210 0.05645 0.08864 -0.28922 50 1PZ 0.17717 0.23926 0.04912 0.01889 -0.02718 51 21 C 1S 0.00054 -0.09126 -0.01738 0.00339 0.06536 52 1PX -0.00408 0.23815 -0.05628 0.02658 0.35065 53 1PY 0.33047 0.00482 0.00518 -0.07596 0.01250 54 1PZ 0.01266 0.05603 -0.03191 -0.01257 -0.09122 55 22 H 1S 0.00399 0.01027 -0.04182 -0.00374 -0.00485 56 23 H 1S -0.00007 -0.22643 0.03930 -0.01474 -0.20508 21 22 23 24 25 O O O O O Eigenvalues -- -0.49197 -0.48450 -0.46363 -0.46238 -0.44465 1 1 C 1S 0.04514 -0.01577 -0.02864 -0.01314 0.03063 2 1PX 0.08570 -0.02979 -0.06753 -0.21861 -0.01605 3 1PY 0.26972 -0.00337 0.05662 0.11202 -0.00081 4 1PZ -0.15323 0.01939 0.06095 -0.08521 -0.00549 5 2 C 1S -0.00855 -0.00674 -0.02058 -0.01148 0.03393 6 1PX -0.02719 -0.02765 0.04026 -0.20372 -0.01703 7 1PY -0.03351 -0.06426 -0.15577 0.04988 0.07411 8 1PZ 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1PZ 0.10827 0.08352 -0.06357 0.13243 -0.00493 17 5 H 1S -0.17721 -0.12471 0.16851 0.19761 0.46027 18 6 H 1S 0.19647 -0.11362 -0.17758 -0.18149 0.31378 19 7 C 1S 0.01290 -0.02872 -0.02476 0.00542 -0.02453 20 1PX 0.02618 -0.00112 -0.01806 0.01570 -0.00372 21 1PY -0.02730 0.02938 0.04958 -0.03097 0.02444 22 1PZ -0.01330 0.01400 0.03426 -0.01005 0.00830 23 8 C 1S -0.00820 -0.02846 0.02147 -0.00712 -0.02536 24 1PX -0.02495 0.00318 0.01599 -0.01520 -0.00394 25 1PY -0.02297 -0.02522 0.04788 -0.03350 -0.02301 26 1PZ 0.00940 0.01176 -0.03031 0.00901 0.00484 27 9 H 1S -0.19236 0.33763 -0.04350 -0.38626 -0.09414 28 10 H 1S 0.22834 0.32325 0.05730 0.39343 -0.15854 29 11 C 1S -0.21941 0.28375 -0.30142 0.16248 0.14101 30 1PX -0.17656 0.10727 -0.13599 0.08518 0.02232 31 1PY -0.02654 0.18717 -0.08816 -0.06774 0.10264 32 1PZ -0.11689 -0.07870 0.13053 -0.02881 -0.04813 33 12 H 1S 0.04111 -0.27138 0.29515 -0.08895 -0.13144 34 13 H 1S 0.32903 -0.26799 0.26961 -0.13075 -0.10126 35 14 C 1S 0.20920 0.27176 0.31412 -0.14862 0.17902 36 1PX 0.16959 0.10358 0.14314 -0.08010 0.01274 37 1PY -0.02221 -0.17302 -0.08455 -0.08108 -0.08592 38 1PZ 0.11395 -0.08614 -0.14012 0.02225 -0.02005 39 15 H 1S -0.03369 -0.26077 -0.30649 0.07591 -0.12789 40 16 H 1S -0.31507 -0.25287 -0.28240 0.12086 -0.12004 41 17 H 1S 0.03277 0.05068 -0.07834 0.04411 0.04481 42 18 H 1S -0.04145 0.05536 0.08435 -0.04094 0.04616 43 19 O 1S 0.00277 0.00097 -0.00229 0.00083 0.00112 44 1PX -0.00137 0.00640 0.00262 -0.00515 0.00532 45 1PY 0.00593 -0.00065 -0.00489 0.00614 -0.00170 46 1PZ -0.00139 -0.00659 -0.00572 -0.00038 -0.00743 47 20 O 1S -0.00278 0.00128 0.00220 -0.00066 0.00121 48 1PX -0.00008 0.00614 -0.00187 0.00576 0.00591 49 1PY 0.00509 -0.00016 -0.00453 0.00650 0.00197 50 1PZ 0.00223 -0.00687 0.00520 0.00026 -0.00695 51 21 C 1S 0.00015 0.00041 -0.00007 0.00034 0.01483 52 1PX 0.00013 0.00023 0.00005 -0.00009 0.00233 53 1PY 0.00426 -0.00037 -0.00763 0.00815 -0.00010 54 1PZ 0.00155 -0.00485 -0.00092 0.00003 0.01441 55 22 H 1S -0.00177 0.00690 0.00091 -0.00005 -0.02951 56 23 H 1S 0.00038 -0.00057 -0.00015 -0.00020 -0.00209 56 V Eigenvalues -- 0.24176 1 1 C 1S -0.05776 2 1PX -0.20613 3 1PY -0.14144 4 1PZ 0.35576 5 2 C 1S 0.13414 6 1PX 0.00091 7 1PY 0.22282 8 1PZ 0.11786 9 3 C 1S -0.08270 10 1PX -0.06122 11 1PY 0.24116 12 1PZ -0.03177 13 4 C 1S -0.06876 14 1PX 0.24414 15 1PY -0.21416 16 1PZ -0.39107 17 5 H 1S -0.31845 18 6 H 1S 0.47229 19 7 C 1S -0.00775 20 1PX -0.00724 21 1PY 0.00574 22 1PZ -0.00219 23 8 C 1S -0.00202 24 1PX 0.00612 25 1PY -0.00387 26 1PZ 0.00510 27 9 H 1S -0.14555 28 10 H 1S 0.10019 29 11 C 1S 0.10616 30 1PX -0.03784 31 1PY -0.01590 32 1PZ 0.07319 33 12 H 1S -0.00839 34 13 H 1S -0.05125 35 14 C 1S -0.04514 36 1PX 0.04557 37 1PY -0.04658 38 1PZ -0.08897 39 15 H 1S -0.04124 40 16 H 1S 0.00837 41 17 H 1S 0.00563 42 18 H 1S 0.01217 43 19 O 1S -0.00002 44 1PX 0.00278 45 1PY -0.00116 46 1PZ 0.00008 47 20 O 1S 0.00054 48 1PX -0.00060 49 1PY -0.00040 50 1PZ -0.00324 51 21 C 1S 0.00339 52 1PX 0.00050 53 1PY -0.00205 54 1PZ 0.00342 55 22 H 1S -0.00699 56 23 H 1S -0.00049 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10355 2 1PX -0.01230 1.04657 3 1PY -0.03343 0.01207 0.99701 4 1PZ 0.06335 -0.01518 -0.03108 1.01821 5 2 C 1S 0.30863 0.13433 -0.21589 -0.44424 1.11747 6 1PX -0.13798 0.55917 0.04946 0.47478 -0.02011 7 1PY 0.23258 -0.03242 -0.02005 -0.36010 -0.05478 8 1PZ 0.42070 0.56423 -0.32963 -0.18952 -0.02536 9 3 C 1S 0.00149 -0.00600 -0.00236 0.00155 -0.03237 10 1PX -0.00363 -0.01039 -0.00545 -0.00132 0.01733 11 1PY 0.00770 -0.00067 0.00870 0.01703 0.02753 12 1PZ -0.00405 -0.01617 -0.02800 0.00810 0.02369 13 4 C 1S 0.27238 0.02332 0.47919 0.02330 0.00148 14 1PX 0.04351 0.35375 0.04828 0.14756 -0.00614 15 1PY -0.47825 -0.00939 -0.66126 -0.03854 0.00230 16 1PZ 0.00281 0.14347 0.01044 0.16870 0.00181 17 5 H 1S 0.57276 -0.38027 -0.40211 0.57342 -0.02011 18 6 H 1S -0.01776 -0.00988 -0.02132 -0.00583 0.03661 19 7 C 1S 0.00161 0.01204 -0.00330 0.00103 0.00826 20 1PX -0.00285 0.01775 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0.27852 30 1PX 0.02238 -0.01297 0.00428 -0.35968 -0.26836 31 1PY 0.02076 0.01559 -0.00244 0.15187 0.20611 32 1PZ 0.00404 0.00470 0.00963 0.28576 0.33544 33 12 H 1S 0.01090 0.02076 -0.02707 -0.00854 -0.01138 34 13 H 1S 0.05043 0.00387 -0.00078 -0.00026 0.03424 35 14 C 1S 0.26687 0.21366 -0.26300 0.00204 0.00173 36 1PX -0.23809 -0.27198 0.37541 0.00201 0.02289 37 1PY -0.22865 -0.04592 0.17147 -0.00188 -0.02103 38 1PZ 0.32072 0.20474 -0.18482 -0.00453 0.00389 39 15 H 1S -0.01188 -0.00338 -0.00528 0.02331 0.01003 40 16 H 1S 0.03465 -0.01025 0.02423 0.01569 0.05200 41 17 H 1S -0.03289 0.01334 -0.02074 0.00444 -0.01363 42 18 H 1S -0.01453 -0.00175 -0.02094 0.00787 -0.03041 43 19 O 1S 0.00806 0.00146 0.00177 0.00045 -0.00380 44 1PX 0.05015 -0.01538 0.03337 0.00373 -0.00537 45 1PY 0.01450 -0.00126 0.00138 -0.00018 -0.00512 46 1PZ 0.05239 -0.02237 0.04306 0.00233 0.00607 47 20 O 1S -0.00409 0.00161 -0.00254 -0.00320 0.00842 48 1PX -0.00860 0.00553 -0.00613 -0.02094 0.04792 49 1PY 0.00538 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-0.112520 3 C -0.103153 4 C -0.174311 5 H 0.142887 6 H 0.143467 7 C -0.005466 8 C -0.002866 9 H 0.133546 10 H 0.133636 11 C -0.263316 12 H 0.129094 13 H 0.142871 14 C -0.260875 15 H 0.129021 16 H 0.142586 17 H 0.182019 18 H 0.182652 19 O -0.417849 20 O -0.422013 21 C 0.212301 22 H 0.126384 23 H 0.127249 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022457 2 C 0.021116 3 C 0.030393 4 C -0.030844 7 C 0.177186 8 C 0.179154 11 C 0.008650 14 C 0.010731 19 O -0.417849 20 O -0.422013 21 C 0.465934 APT charges: 1 1 C -0.165343 2 C -0.112520 3 C -0.103153 4 C -0.174311 5 H 0.142887 6 H 0.143467 7 C -0.005466 8 C -0.002866 9 H 0.133546 10 H 0.133636 11 C -0.263316 12 H 0.129094 13 H 0.142871 14 C -0.260875 15 H 0.129021 16 H 0.142586 17 H 0.182019 18 H 0.182652 19 O -0.417849 20 O -0.422013 21 C 0.212301 22 H 0.126384 23 H 0.127249 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022457 2 C 0.021116 3 C 0.030393 4 C -0.030844 7 C 0.177186 8 C 0.179154 11 C 0.008650 14 C 0.010731 19 O -0.417849 20 O -0.422013 21 C 0.465934 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1275 Y= 0.0315 Z= -0.8161 Tot= 1.3923 N-N= 3.817342220720D+02 E-N=-6.871948345695D+02 KE=-3.753427781531D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168154 -1.025535 2 O -1.086918 -1.118860 3 O -1.058236 -0.868327 4 O -0.965883 -0.961081 5 O -0.954285 -0.978446 6 O -0.949937 -0.987187 7 O -0.871184 -0.802546 8 O -0.803497 -0.751644 9 O -0.792001 -0.805571 10 O -0.763478 -0.793807 11 O -0.659387 -0.634646 12 O -0.633507 -0.604669 13 O -0.623267 -0.607034 14 O -0.599627 -0.641231 15 O -0.582748 -0.547751 16 O -0.568592 -0.541059 17 O -0.556080 -0.510874 18 O -0.531158 -0.500895 19 O -0.507370 -0.531589 20 O -0.498477 -0.472436 21 O -0.491973 -0.501157 22 O -0.484502 -0.336221 23 O -0.463631 -0.434401 24 O -0.462384 -0.457001 25 O -0.444655 -0.395782 26 O -0.431087 -0.452057 27 O -0.423092 -0.446276 28 O -0.391041 -0.394452 29 O -0.313276 -0.372847 30 O -0.300950 -0.291758 31 V 0.017643 -0.303340 32 V 0.027166 -0.278564 33 V 0.060880 -0.189558 34 V 0.082816 -0.150271 35 V 0.086239 -0.259829 36 V 0.111626 -0.134209 37 V 0.143544 -0.214710 38 V 0.148553 -0.228509 39 V 0.162998 -0.116941 40 V 0.172012 -0.220357 41 V 0.172530 -0.204724 42 V 0.182476 -0.201333 43 V 0.184200 -0.270879 44 V 0.188868 -0.272274 45 V 0.191513 -0.245305 46 V 0.205563 -0.224693 47 V 0.208462 -0.236755 48 V 0.209496 -0.252499 49 V 0.212513 -0.249784 50 V 0.217408 -0.270319 51 V 0.220634 -0.266520 52 V 0.226565 -0.262008 53 V 0.230657 -0.256261 54 V 0.234813 -0.242320 55 V 0.240969 -0.241474 56 V 0.241757 -0.215049 Total kinetic energy from orbitals=-3.753427781531D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 47.975 -0.137 81.158 -10.181 0.693 63.361 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017077 -0.000058224 -0.000018682 2 6 0.015391214 -0.006380288 0.011663829 3 6 0.017008884 0.006791461 0.013519251 4 6 0.000013866 0.000041641 0.000009162 5 1 0.000015131 0.000011298 -0.000015748 6 1 0.000012610 -0.000011865 -0.000015204 7 6 -0.015416276 0.006412226 -0.011639758 8 6 -0.017014529 -0.006804763 -0.013520664 9 1 -0.000004277 -0.000009983 -0.000001967 10 1 0.000002092 0.000012016 0.000002891 11 6 -0.000009340 -0.000020353 0.000011233 12 1 -0.000000043 0.000004608 0.000003219 13 1 -0.000006482 0.000005289 0.000005685 14 6 -0.000004358 0.000013219 0.000017024 15 1 -0.000003114 -0.000005098 0.000002395 16 1 -0.000006250 -0.000004396 -0.000000378 17 1 -0.000014222 -0.000004301 0.000005649 18 1 -0.000007763 -0.000004135 0.000014897 19 8 0.000007936 0.000014623 -0.000030313 20 8 0.000014076 -0.000006051 -0.000012191 21 6 0.000009008 0.000004565 -0.000000146 22 1 0.000000272 -0.000000010 0.000004439 23 1 -0.000005512 -0.000001481 -0.000004621 ------------------------------------------------------------------- Cartesian Forces: Max 0.017014529 RMS 0.005198550 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019936457 RMS 0.001973234 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01594 0.00081 0.00259 0.00464 0.00507 Eigenvalues --- 0.00647 0.00863 0.00936 0.01110 0.01413 Eigenvalues --- 0.01469 0.01704 0.01781 0.02194 0.02301 Eigenvalues --- 0.02403 0.02522 0.02697 0.02940 0.03072 Eigenvalues --- 0.03404 0.04014 0.04406 0.04814 0.05087 Eigenvalues --- 0.05210 0.05532 0.05721 0.06798 0.06913 Eigenvalues --- 0.07155 0.07812 0.08524 0.08900 0.09950 Eigenvalues --- 0.10200 0.10396 0.10479 0.12716 0.19042 Eigenvalues --- 0.21264 0.22245 0.22761 0.23884 0.24059 Eigenvalues --- 0.24676 0.25113 0.25171 0.26305 0.26755 Eigenvalues --- 0.26886 0.27499 0.28116 0.28572 0.30761 Eigenvalues --- 0.32299 0.32415 0.35614 0.36965 0.42135 Eigenvalues --- 0.54617 0.54803 0.61882 Eigenvectors required to have negative eigenvalues: R4 R8 D62 D64 D60 1 0.51413 0.44784 0.20445 -0.19891 0.17625 R11 D58 D68 D75 D3 1 0.16103 -0.15889 -0.14668 0.14507 -0.13614 RFO step: Lambda0=1.417659483D-02 Lambda=-5.09981831D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.694 Iteration 1 RMS(Cart)= 0.02702748 RMS(Int)= 0.00155232 Iteration 2 RMS(Cart)= 0.00129273 RMS(Int)= 0.00087203 Iteration 3 RMS(Cart)= 0.00000242 RMS(Int)= 0.00087202 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57575 0.00048 0.00000 0.02415 0.02459 2.60035 R2 2.71475 0.00120 0.00000 -0.02989 -0.02940 2.68536 R3 2.05327 -0.00002 0.00000 -0.00057 -0.00057 2.05270 R4 4.26774 0.01994 0.00000 -0.13729 -0.13721 4.13053 R5 2.05910 -0.00001 0.00000 -0.00099 -0.00099 2.05811 R6 2.84889 0.00037 0.00000 0.00344 0.00357 2.85246 R7 2.57932 0.00058 0.00000 0.02584 0.02586 2.60517 R8 4.15740 0.01295 0.00000 -0.15408 -0.15578 4.00162 R9 2.06058 -0.00098 0.00000 -0.00111 -0.00126 2.05932 R10 2.85165 -0.00058 0.00000 0.00442 0.00390 2.85555 R11 4.37394 0.00519 0.00000 0.00491 0.00493 4.37887 R12 2.05253 -0.00002 0.00000 -0.00075 -0.00075 2.05178 R13 2.59423 -0.00151 0.00000 0.02644 0.02632 2.62055 R14 2.02198 -0.00001 0.00000 0.00339 0.00339 2.02537 R15 2.66375 0.00002 0.00000 -0.00064 -0.00038 2.66337 R16 2.02475 -0.00030 0.00000 0.00127 0.00183 2.02657 R17 2.66947 0.00020 0.00000 0.00343 0.00375 2.67323 R18 4.43769 0.00279 0.00000 0.00852 0.00892 4.44660 R19 2.08985 0.00043 0.00000 -0.00049 -0.00049 2.08935 R20 2.10155 0.00000 0.00000 -0.00171 -0.00171 2.09984 R21 2.91344 0.00069 0.00000 0.00217 0.00266 2.91610 R22 4.25149 0.00152 0.00000 0.08432 0.08514 4.33663 R23 2.09027 0.00000 0.00000 -0.00114 -0.00114 2.08913 R24 2.10160 0.00000 0.00000 -0.00120 -0.00120 2.10040 R25 2.74965 -0.00036 0.00000 -0.00137 -0.00209 2.74756 R26 2.74753 -0.00029 0.00000 -0.00297 -0.00366 2.74388 R27 2.07435 0.00000 0.00000 0.00041 0.00041 2.07476 R28 2.07330 0.00001 0.00000 -0.00001 -0.00001 2.07329 A1 2.07051 0.00020 0.00000 -0.00895 -0.00958 2.06093 A2 2.12365 -0.00011 0.00000 -0.00741 -0.00712 2.11653 A3 2.07105 -0.00005 0.00000 0.01524 0.01555 2.08660 A4 1.64589 0.00078 0.00000 0.04964 0.05056 1.69645 A5 2.11026 0.00038 0.00000 -0.00695 -0.00768 2.10258 A6 2.12364 -0.00059 0.00000 -0.02143 -0.02403 2.09961 A7 1.71046 -0.00032 0.00000 -0.00226 -0.00258 1.70788 A8 1.61563 -0.00058 0.00000 0.02858 0.02901 1.64464 A9 2.01078 0.00022 0.00000 0.00534 0.00505 2.01583 A10 1.67175 0.00083 0.00000 0.04880 0.05001 1.72176 A11 2.10749 0.00044 0.00000 -0.00776 -0.00838 2.09911 A12 2.11687 -0.00046 0.00000 -0.02186 -0.02410 2.09277 A13 2.13700 -0.00005 0.00000 0.05450 0.05454 2.19154 A14 1.69553 -0.00144 0.00000 0.00299 0.00234 1.69786 A15 1.63515 -0.00036 0.00000 0.02683 0.02703 1.66218 A16 2.01046 0.00031 0.00000 0.00313 0.00227 2.01273 A17 1.46932 0.00009 0.00000 0.02249 0.02283 1.49215 A18 2.06763 0.00027 0.00000 -0.00947 -0.01055 2.05708 A19 2.07266 -0.00013 0.00000 0.01569 0.01617 2.08883 A20 2.12384 -0.00012 0.00000 -0.00767 -0.00713 2.11671 A21 1.87658 -0.00299 0.00000 -0.00536 -0.00613 1.87045 A22 1.40246 0.00112 0.00000 0.10221 0.10447 1.50693 A23 1.74893 0.00153 0.00000 0.02127 0.02158 1.77051 A24 2.35603 0.00009 0.00000 -0.03376 -0.03770 2.31834 A25 1.91869 0.00048 0.00000 -0.00374 -0.00408 1.91461 A26 1.95547 -0.00032 0.00000 -0.00600 -0.01090 1.94456 A27 1.88831 0.00155 0.00000 0.00923 0.00935 1.89766 A28 1.75007 0.00060 0.00000 0.02351 0.02339 1.77346 A29 2.34524 0.00085 0.00000 -0.02768 -0.03133 2.31391 A30 1.91489 -0.00035 0.00000 -0.00833 -0.00892 1.90597 A31 1.95058 0.00005 0.00000 -0.00924 -0.01254 1.93803 A32 1.94108 -0.00070 0.00000 -0.00141 -0.00157 1.93951 A33 1.87041 -0.00023 0.00000 0.00405 0.00400 1.87441 A34 1.97914 0.00057 0.00000 -0.01030 -0.01062 1.96852 A35 1.83668 0.00024 0.00000 0.00417 0.00433 1.84101 A36 1.92530 0.00039 0.00000 0.00351 0.00381 1.92911 A37 1.90453 -0.00031 0.00000 0.00117 0.00119 1.90572 A38 1.70023 0.00147 0.00000 -0.00796 -0.00816 1.69206 A39 1.97960 0.00027 0.00000 -0.00989 -0.01106 1.96854 A40 1.93947 -0.00028 0.00000 0.00157 0.00178 1.94126 A41 1.87194 0.00011 0.00000 0.00325 0.00373 1.87568 A42 1.92537 0.00018 0.00000 0.00336 0.00404 1.92942 A43 1.90448 -0.00034 0.00000 0.00022 0.00022 1.90470 A44 1.83628 0.00004 0.00000 0.00239 0.00220 1.83849 A45 0.99041 -0.00116 0.00000 -0.01027 -0.01058 0.97983 A46 1.56349 0.00341 0.00000 -0.07766 -0.07808 1.48542 A47 1.85000 0.00225 0.00000 -0.05655 -0.05762 1.79238 A48 1.14428 -0.00122 0.00000 -0.00975 -0.01052 1.13376 A49 1.86362 -0.00006 0.00000 0.00341 0.00390 1.86753 A50 1.86350 0.00032 0.00000 0.00457 0.00517 1.86867 A51 1.85779 -0.00036 0.00000 0.00038 -0.00035 1.85745 A52 1.89427 0.00002 0.00000 0.00019 0.00046 1.89473 A53 1.88845 0.00015 0.00000 -0.00078 -0.00072 1.88774 A54 1.89669 -0.00013 0.00000 0.00102 0.00122 1.89791 A55 1.88816 0.00029 0.00000 -0.00037 -0.00024 1.88792 A56 2.03110 0.00000 0.00000 -0.00038 -0.00039 2.03071 D1 -1.15308 -0.00014 0.00000 0.02824 0.02850 -1.12458 D2 -2.93315 -0.00033 0.00000 0.00116 0.00145 -2.93171 D3 0.51711 -0.00042 0.00000 0.09027 0.08973 0.60684 D4 1.78319 0.00008 0.00000 0.02373 0.02396 1.80715 D5 0.00311 -0.00011 0.00000 -0.00335 -0.00309 0.00002 D6 -2.82980 -0.00020 0.00000 0.08576 0.08519 -2.74462 D7 0.00918 0.00004 0.00000 0.00328 0.00321 0.01240 D8 2.94591 0.00010 0.00000 -0.00535 -0.00555 2.94036 D9 -2.93335 -0.00016 0.00000 0.01026 0.01031 -2.92304 D10 0.00337 -0.00011 0.00000 0.00162 0.00155 0.00492 D11 1.01629 -0.00059 0.00000 -0.01667 -0.01685 0.99944 D12 -2.92299 -0.00039 0.00000 -0.02440 -0.02399 -2.94698 D13 -0.98804 -0.00075 0.00000 -0.01987 -0.01950 -1.00755 D14 -3.13659 -0.00009 0.00000 -0.01362 -0.01378 3.13281 D15 -0.79269 0.00010 0.00000 -0.02136 -0.02092 -0.81360 D16 1.14226 -0.00025 0.00000 -0.01683 -0.01643 1.12583 D17 -1.11370 -0.00001 0.00000 -0.00338 -0.00364 -1.11733 D18 1.23021 0.00019 0.00000 -0.01111 -0.01077 1.21943 D19 -3.11803 -0.00017 0.00000 -0.00658 -0.00629 -3.12432 D20 -0.48769 0.00022 0.00000 -0.09101 -0.09042 -0.57811 D21 -2.66864 0.00000 0.00000 -0.08911 -0.08870 -2.75734 D22 1.61632 0.00004 0.00000 -0.09460 -0.09439 1.52193 D23 1.19929 0.00071 0.00000 -0.01700 -0.01669 1.18260 D24 -0.98166 0.00049 0.00000 -0.01510 -0.01497 -0.99664 D25 -2.97988 0.00053 0.00000 -0.02060 -0.02066 -3.00054 D26 2.94613 0.00010 0.00000 -0.00493 -0.00453 2.94161 D27 0.76518 -0.00012 0.00000 -0.00303 -0.00281 0.76237 D28 -1.23304 -0.00008 0.00000 -0.00853 -0.00849 -1.24153 D29 1.16885 0.00039 0.00000 -0.03233 -0.03242 1.13642 D30 -1.76158 0.00034 0.00000 -0.02628 -0.02637 -1.78795 D31 2.94689 -0.00069 0.00000 0.00015 -0.00018 2.94671 D32 0.01646 -0.00075 0.00000 0.00620 0.00588 0.02234 D33 -0.53958 0.00038 0.00000 -0.09067 -0.09002 -0.62959 D34 2.81318 0.00032 0.00000 -0.08462 -0.08396 2.72922 D35 1.27959 0.00011 0.00000 -0.03341 -0.03385 1.24574 D36 -1.65084 0.00005 0.00000 -0.02736 -0.02779 -1.67863 D37 -1.00233 0.00020 0.00000 0.00731 0.00782 -0.99450 D38 1.00239 0.00062 0.00000 0.01180 0.01203 1.01442 D39 -3.13248 -0.00014 0.00000 0.00437 0.00450 -3.12798 D40 -1.12776 0.00028 0.00000 0.00886 0.00870 -1.11906 D41 1.12660 -0.00021 0.00000 -0.00379 -0.00301 1.12359 D42 3.13132 0.00022 0.00000 0.00070 0.00119 3.13251 D43 2.70119 -0.00007 0.00000 0.07601 0.07540 2.77659 D44 -1.58334 -0.00027 0.00000 0.08254 0.08202 -1.50131 D45 0.51941 -0.00047 0.00000 0.08045 0.07973 0.59914 D46 0.97240 -0.00075 0.00000 0.00511 0.00447 0.97687 D47 2.97106 -0.00095 0.00000 0.01164 0.01109 2.98215 D48 -1.20938 -0.00116 0.00000 0.00955 0.00880 -1.20058 D49 -0.76728 0.00098 0.00000 -0.01177 -0.01185 -0.77913 D50 1.23138 0.00078 0.00000 -0.00524 -0.00522 1.22616 D51 -2.94906 0.00058 0.00000 -0.00733 -0.00752 -2.95657 D52 0.52500 0.00006 0.00000 0.00166 0.00215 0.52715 D53 2.52365 -0.00014 0.00000 0.00819 0.00877 2.53243 D54 -1.65678 -0.00034 0.00000 0.00610 0.00648 -1.65030 D55 -2.43598 0.00023 0.00000 -0.00248 -0.00312 -2.43909 D56 -0.27822 -0.00028 0.00000 0.00283 0.00248 -0.27574 D57 -0.00840 0.00025 0.00000 0.00489 0.00460 -0.00380 D58 1.68723 -0.00257 0.00000 0.11085 0.10970 1.79693 D59 -1.90192 -0.00103 0.00000 -0.02300 -0.02294 -1.92485 D60 -1.64639 0.00162 0.00000 -0.12643 -0.12478 -1.77117 D61 0.04924 -0.00119 0.00000 -0.02047 -0.01968 0.02956 D62 2.74327 0.00034 0.00000 -0.15432 -0.15231 2.59096 D63 1.87983 0.00079 0.00000 0.02518 0.02470 1.90453 D64 -2.70772 -0.00203 0.00000 0.13114 0.12980 -2.57792 D65 -0.01369 -0.00050 0.00000 -0.00271 -0.00284 -0.01653 D66 1.91892 -0.00187 0.00000 -0.01401 -0.01479 1.90414 D67 -0.05322 0.00058 0.00000 -0.01671 -0.01664 -0.06986 D68 -2.90447 -0.00010 0.00000 0.10455 0.10565 -2.79882 D69 -2.22371 0.00128 0.00000 -0.08315 -0.08237 -2.30607 D70 -1.10014 0.00077 0.00000 -0.11012 -0.10721 -1.20735 D71 1.37199 -0.00021 0.00000 0.05261 0.05150 1.42348 D72 2.49555 -0.00072 0.00000 0.02564 0.02665 2.52220 D73 -1.90961 -0.00168 0.00000 0.00268 0.00302 -1.90659 D74 0.07487 0.00021 0.00000 0.02113 0.02131 0.09619 D75 2.87690 0.00163 0.00000 -0.08563 -0.08639 2.79052 D76 -0.54372 -0.00069 0.00000 0.00882 0.00836 -0.53535 D77 -2.56328 -0.00021 0.00000 0.00239 0.00197 -2.56131 D78 1.66794 -0.00017 0.00000 -0.00307 -0.00381 1.66413 D79 -0.01715 0.00016 0.00000 0.00710 0.00723 -0.00993 D80 2.17136 0.00014 0.00000 0.00433 0.00438 2.17575 D81 -2.10267 0.00009 0.00000 0.00920 0.00943 -2.09324 D82 -2.20740 0.00035 0.00000 0.01404 0.01436 -2.19304 D83 -0.01888 0.00032 0.00000 0.01127 0.01151 -0.00737 D84 1.99027 0.00028 0.00000 0.01615 0.01656 2.00683 D85 2.06616 0.00002 0.00000 0.00641 0.00631 2.07247 D86 -2.02851 -0.00001 0.00000 0.00364 0.00347 -2.02504 D87 -0.01935 -0.00005 0.00000 0.00852 0.00851 -0.01084 D88 0.38546 0.00032 0.00000 -0.00279 -0.00247 0.38299 D89 -0.53473 -0.00249 0.00000 0.06349 0.06336 -0.47138 D90 0.89699 -0.00011 0.00000 -0.00133 -0.00070 0.89630 D91 0.09680 -0.00047 0.00000 0.02922 0.02930 0.12610 D92 -1.94190 -0.00014 0.00000 0.02774 0.02783 -1.91407 D93 2.12270 -0.00024 0.00000 0.02860 0.02849 2.15119 D94 -0.10471 0.00016 0.00000 -0.03096 -0.03119 -0.13590 D95 1.93238 -0.00008 0.00000 -0.03003 -0.03022 1.90216 D96 -2.13080 0.00003 0.00000 -0.03008 -0.03006 -2.16086 Item Value Threshold Converged? Maximum Force 0.019936 0.000450 NO RMS Force 0.001973 0.000300 NO Maximum Displacement 0.123162 0.001800 NO RMS Displacement 0.027495 0.001200 NO Predicted change in Energy= 5.542435D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.027125 -0.165375 0.016809 2 6 0 -1.625419 -0.781524 -1.146158 3 6 0 -1.692822 1.930367 -1.099907 4 6 0 -2.055714 1.255069 0.045876 5 1 0 -2.495656 -0.727230 0.819755 6 1 0 -2.541013 1.766261 0.871731 7 6 0 -3.273869 -0.091941 -2.405023 8 6 0 -3.272455 1.294011 -2.358436 9 1 0 -1.871058 3.002009 -1.185695 10 1 0 -1.771512 -1.852092 -1.282864 11 6 0 -0.589562 1.386403 -1.977590 12 1 0 -0.658528 1.794056 -3.003014 13 1 0 0.373838 1.763885 -1.572495 14 6 0 -0.556819 -0.156056 -2.009487 15 1 0 -0.616923 -0.523998 -3.050246 16 1 0 0.426915 -0.507455 -1.629780 17 1 0 -2.939357 2.042911 -3.050009 18 1 0 -2.922877 -0.796908 -3.132027 19 8 0 -4.389533 -0.589766 -1.702270 20 8 0 -4.406513 1.736525 -1.637870 21 6 0 -5.065058 0.554270 -1.111668 22 1 0 -4.918487 0.523461 -0.024018 23 1 0 -6.104378 0.556580 -1.463127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376045 0.000000 3 C 2.398113 2.713122 0.000000 4 C 1.421029 2.398710 1.378599 0.000000 5 H 1.086244 2.150599 3.375273 2.173005 0.000000 6 H 2.173980 3.376595 2.152606 1.085757 2.494445 7 C 2.724892 2.185784 2.879716 3.050450 3.377633 8 C 3.053268 2.913793 2.117566 2.694938 3.845742 9 H 3.391562 3.791704 1.089745 2.145381 4.280090 10 H 2.144645 1.089104 3.787698 3.391279 2.492129 11 C 2.907271 2.542476 1.511094 2.502251 3.990711 12 H 3.851202 3.319097 2.170291 3.396817 4.934115 13 H 3.465913 3.264644 2.126533 2.963232 4.490269 14 C 2.503550 1.509455 2.543816 2.909034 3.477059 15 H 3.394717 2.170008 3.314406 3.849827 4.306721 16 H 2.974994 2.126283 3.273687 3.475307 3.819679 17 H 3.887681 3.650823 2.317199 3.314517 4.779710 18 H 3.334122 2.372194 3.616707 3.880934 3.975419 19 O 2.952340 2.826014 3.739807 3.450528 3.156941 20 O 3.466507 3.783759 2.773282 2.931391 3.970060 21 C 3.319696 3.690074 3.642218 3.299572 3.460413 22 H 2.972563 3.715707 3.679922 2.955605 2.854170 23 H 4.397206 4.685303 4.634765 4.376832 4.458990 6 7 8 9 10 6 H 0.000000 7 C 3.837592 0.000000 8 C 3.345446 1.386736 0.000000 9 H 2.491769 3.609317 2.501298 0.000000 10 H 4.280992 2.571857 3.647965 4.856094 0.000000 11 C 3.474346 3.094141 2.711364 2.208962 3.516746 12 H 4.307920 3.279419 2.738274 2.496403 4.182350 13 H 3.804025 4.176477 3.759513 2.592706 4.214464 14 C 3.991710 2.746438 3.098248 3.518413 2.209072 15 H 4.932475 2.768095 3.291749 4.181164 2.494102 16 H 4.498437 3.803874 4.178703 4.218320 2.600285 17 H 3.951614 2.255105 1.072417 2.353040 4.433701 18 H 4.769248 1.071778 2.256677 4.396169 2.420425 19 O 3.948844 1.409396 2.286271 4.417059 2.936563 20 O 3.127150 2.283570 1.414610 2.869572 4.466254 21 C 3.431267 2.301893 2.305444 4.024741 4.082564 22 H 2.828303 2.958491 2.958492 4.096280 4.139009 23 H 4.428596 3.052790 3.060257 4.896743 4.960637 11 12 13 14 15 11 C 0.000000 12 H 1.105637 0.000000 13 H 1.111186 1.764391 0.000000 14 C 1.543136 2.190976 2.177902 0.000000 15 H 2.191113 2.318909 2.898235 1.105519 0.000000 16 H 2.177360 2.891524 2.272682 1.111482 1.762837 17 H 2.665074 2.294846 3.638428 3.405088 3.461607 18 H 3.397636 3.443402 4.456246 2.696112 2.323487 19 O 4.291949 4.614645 5.314717 3.869391 4.006738 20 O 3.848001 3.989276 4.780876 4.305822 4.633116 21 C 4.633824 4.952955 5.590806 4.651329 4.970579 22 H 4.827080 5.351269 5.652003 4.840245 5.362712 23 H 5.600578 5.793089 6.590663 5.619766 5.813670 16 17 18 19 20 16 H 0.000000 17 H 4.455693 0.000000 18 H 3.682613 2.841050 0.000000 19 O 4.817697 3.293994 2.058687 0.000000 20 O 5.328934 2.059261 3.294231 2.327244 0.000000 21 C 5.617603 3.239108 3.239825 1.453947 1.451997 22 H 5.675789 3.922028 3.922442 2.082210 2.082824 23 H 6.619496 3.839887 3.839154 2.076534 2.074982 21 22 23 21 C 0.000000 22 H 1.097914 0.000000 23 H 1.097140 1.865066 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 0.630411 -0.736592 1.441537 2 6 0 1.024199 -1.361698 0.280644 3 6 0 0.962429 1.350581 0.308216 4 6 0 0.604800 0.684076 1.460782 5 1 0 0.165397 -1.291851 2.251090 6 1 0 0.125274 1.202030 2.285795 7 6 0 -0.630100 -0.677640 -0.973555 8 6 0 -0.625676 0.708599 -0.936721 9 1 0 0.785823 2.421952 0.215922 10 1 0 0.875204 -2.432902 0.152308 11 6 0 2.059542 0.798245 -0.571939 12 1 0 1.985484 1.198830 -1.599791 13 1 0 3.026002 1.176615 -0.175045 14 6 0 2.089049 -0.744463 -0.593180 15 1 0 2.022230 -1.119579 -1.630964 16 1 0 3.074255 -1.095174 -0.216665 17 1 0 -0.295081 1.451953 -1.635441 18 1 0 -0.284692 -1.388399 -1.697587 19 8 0 -1.742684 -1.168268 -0.260927 20 8 0 -1.754690 1.158447 -0.212785 21 6 0 -2.412534 -0.018753 0.325486 22 1 0 -2.259769 -0.042224 1.412466 23 1 0 -3.453853 -0.016812 -0.020010 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9539794 1.0802781 0.9933132 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 382.1922815095 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: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\endo rerun\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003393 -0.002359 0.000930 Ang= 0.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.599645341993E-02 A.U. after 16 cycles NFock= 15 Conv=0.47D-08 -V/T= 0.9998 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 -0.002671793 0.005550559 0.002880367 2 6 0.006997910 -0.004390001 0.000704733 3 6 0.007896400 0.004669763 0.001980847 4 6 -0.002581682 -0.006055861 0.002883343 5 1 0.000173886 0.000138326 0.000195357 6 1 0.000206674 -0.000145078 0.000210275 7 6 -0.004559795 -0.003165167 -0.004220023 8 6 -0.006712860 0.002761310 -0.003668921 9 1 0.000174612 0.000600291 0.000185648 10 1 -0.000066303 -0.000098291 -0.000250579 11 6 0.000247529 -0.000449338 -0.000545446 12 1 0.000237980 -0.000217943 0.000022763 13 1 0.000147941 -0.000000253 -0.000193523 14 6 -0.000189666 0.000500364 -0.000395967 15 1 -0.000108381 0.000159559 0.000016604 16 1 0.000049920 -0.000058851 -0.000092604 17 1 0.000207548 0.000329499 -0.001263887 18 1 0.001168154 -0.000379630 0.000345269 19 8 -0.000371148 -0.000192341 0.000367907 20 8 -0.000350590 0.000461155 0.000309006 21 6 0.000109705 -0.000027916 0.000534042 22 1 -0.000012030 -0.000018697 0.000011838 23 1 0.000005992 0.000028541 -0.000017048 ------------------------------------------------------------------- Cartesian Forces: Max 0.007896400 RMS 0.002333814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005231240 RMS 0.000870910 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03314 0.00081 0.00260 0.00470 0.00512 Eigenvalues --- 0.00674 0.00907 0.00943 0.01123 0.01412 Eigenvalues --- 0.01482 0.01703 0.01799 0.02194 0.02306 Eigenvalues --- 0.02400 0.02520 0.02696 0.02943 0.03074 Eigenvalues --- 0.03409 0.04012 0.04380 0.04801 0.05106 Eigenvalues --- 0.05201 0.05657 0.05923 0.06790 0.06913 Eigenvalues --- 0.07154 0.07811 0.08523 0.08899 0.09931 Eigenvalues --- 0.10192 0.10389 0.10474 0.12703 0.19023 Eigenvalues --- 0.21225 0.22234 0.22756 0.23882 0.24053 Eigenvalues --- 0.24666 0.25113 0.25171 0.26302 0.26752 Eigenvalues --- 0.26884 0.27496 0.28113 0.28566 0.30755 Eigenvalues --- 0.32293 0.32406 0.35601 0.36785 0.42111 Eigenvalues --- 0.54595 0.54771 0.61657 Eigenvectors required to have negative eigenvalues: R4 R8 D64 D62 D60 1 0.54031 0.45634 -0.19117 0.18840 0.16310 R11 D58 D75 A46 D68 1 0.15220 -0.15169 0.14715 0.14417 -0.14202 RFO step: Lambda0=9.807872058D-04 Lambda=-6.57611535D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01193523 RMS(Int)= 0.00039590 Iteration 2 RMS(Cart)= 0.00030717 RMS(Int)= 0.00023517 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00023517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60035 0.00445 0.00000 0.02204 0.02206 2.62241 R2 2.68536 -0.00309 0.00000 -0.02930 -0.02935 2.65600 R3 2.05270 0.00000 0.00000 -0.00001 -0.00001 2.05270 R4 4.13053 0.00523 0.00000 -0.07677 -0.07654 4.05399 R5 2.05811 0.00014 0.00000 -0.00050 -0.00050 2.05761 R6 2.85246 0.00066 0.00000 0.00134 0.00149 2.85394 R7 2.60517 0.00476 0.00000 0.02231 0.02225 2.62742 R8 4.00162 0.00386 0.00000 -0.04090 -0.04138 3.96024 R9 2.05932 0.00023 0.00000 0.00013 -0.00004 2.05928 R10 2.85555 0.00058 0.00000 0.00084 0.00044 2.85600 R11 4.37887 0.00203 0.00000 0.05935 0.05924 4.43811 R12 2.05178 0.00000 0.00000 -0.00004 -0.00004 2.05174 R13 2.62055 0.00368 0.00000 0.02574 0.02572 2.64627 R14 2.02537 0.00040 0.00000 0.00200 0.00200 2.02736 R15 2.66337 0.00038 0.00000 0.00066 0.00068 2.66405 R16 2.02657 0.00048 0.00000 0.00285 0.00314 2.02971 R17 2.67323 0.00040 0.00000 -0.00011 -0.00007 2.67315 R18 4.44660 0.00129 0.00000 0.09536 0.09571 4.54232 R19 2.08935 0.00008 0.00000 -0.00080 -0.00093 2.08842 R20 2.09984 0.00006 0.00000 -0.00014 -0.00014 2.09969 R21 2.91610 0.00056 0.00000 -0.00041 -0.00026 2.91585 R22 4.33663 0.00088 0.00000 0.08401 0.08418 4.42081 R23 2.08913 -0.00006 0.00000 -0.00001 -0.00001 2.08911 R24 2.10040 0.00003 0.00000 -0.00026 -0.00026 2.10013 R25 2.74756 0.00072 0.00000 -0.00047 -0.00054 2.74703 R26 2.74388 0.00070 0.00000 -0.00056 -0.00063 2.74324 R27 2.07476 0.00001 0.00000 0.00002 0.00002 2.07478 R28 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A1 2.06093 0.00031 0.00000 -0.00124 -0.00123 2.05970 A2 2.11653 0.00004 0.00000 -0.00703 -0.00711 2.10942 A3 2.08660 -0.00026 0.00000 0.01136 0.01130 2.09790 A4 1.69645 -0.00004 0.00000 0.00308 0.00316 1.69961 A5 2.10258 0.00017 0.00000 -0.00478 -0.00490 2.09768 A6 2.09961 -0.00023 0.00000 -0.00565 -0.00579 2.09382 A7 1.70788 -0.00031 0.00000 0.00593 0.00593 1.71382 A8 1.64464 -0.00010 0.00000 0.01444 0.01440 1.65904 A9 2.01583 0.00023 0.00000 0.00160 0.00154 2.01737 A10 1.72176 -0.00013 0.00000 -0.00080 -0.00056 1.72120 A11 2.09911 0.00025 0.00000 -0.00671 -0.00676 2.09236 A12 2.09277 -0.00019 0.00000 -0.00523 -0.00518 2.08759 A13 2.19154 -0.00023 0.00000 -0.00458 -0.00484 2.18670 A14 1.69786 -0.00050 0.00000 0.01526 0.01504 1.71290 A15 1.66218 -0.00003 0.00000 0.01255 0.01249 1.67467 A16 2.01273 0.00020 0.00000 0.00092 0.00054 2.01327 A17 1.49215 -0.00002 0.00000 0.01065 0.01066 1.50281 A18 2.05708 0.00025 0.00000 -0.00020 -0.00030 2.05679 A19 2.08883 -0.00027 0.00000 0.01119 0.01115 2.09998 A20 2.11671 0.00010 0.00000 -0.00714 -0.00719 2.10952 A21 1.87045 -0.00102 0.00000 0.00804 0.00779 1.87825 A22 1.50693 0.00001 0.00000 0.02819 0.02864 1.53557 A23 1.77051 0.00065 0.00000 0.00841 0.00847 1.77897 A24 2.31834 0.00024 0.00000 -0.01856 -0.01914 2.29919 A25 1.91461 -0.00031 0.00000 -0.00599 -0.00603 1.90858 A26 1.94456 0.00037 0.00000 0.00227 0.00168 1.94624 A27 1.89766 0.00000 0.00000 -0.00840 -0.00819 1.88946 A28 1.77346 0.00038 0.00000 0.01195 0.01172 1.78518 A29 2.31391 0.00008 0.00000 -0.02479 -0.02571 2.28821 A30 1.90597 -0.00028 0.00000 -0.00395 -0.00407 1.90190 A31 1.93803 0.00056 0.00000 -0.00049 -0.00139 1.93664 A32 1.93951 -0.00032 0.00000 0.00054 0.00034 1.93986 A33 1.87441 0.00008 0.00000 0.00399 0.00395 1.87836 A34 1.96852 0.00021 0.00000 -0.00271 -0.00269 1.96583 A35 1.84101 0.00006 0.00000 -0.00178 -0.00174 1.83927 A36 1.92911 0.00028 0.00000 -0.00011 -0.00001 1.92910 A37 1.90572 -0.00034 0.00000 0.00025 0.00035 1.90607 A38 1.69206 0.00060 0.00000 -0.00021 -0.00041 1.69166 A39 1.96854 0.00036 0.00000 -0.00196 -0.00210 1.96644 A40 1.94126 -0.00019 0.00000 -0.00125 -0.00127 1.93999 A41 1.87568 0.00001 0.00000 0.00297 0.00307 1.87874 A42 1.92942 0.00012 0.00000 -0.00042 -0.00036 1.92905 A43 1.90470 -0.00040 0.00000 0.00062 0.00065 1.90535 A44 1.83849 0.00007 0.00000 0.00036 0.00034 1.83882 A45 0.97983 -0.00032 0.00000 -0.01727 -0.01715 0.96268 A46 1.48542 0.00075 0.00000 -0.05141 -0.05161 1.43380 A47 1.79238 0.00059 0.00000 -0.03615 -0.03679 1.75559 A48 1.13376 -0.00023 0.00000 -0.02274 -0.02268 1.11108 A49 1.86753 -0.00009 0.00000 0.00283 0.00274 1.87027 A50 1.86867 -0.00010 0.00000 0.00197 0.00194 1.87061 A51 1.85745 0.00080 0.00000 0.00102 0.00084 1.85829 A52 1.89473 -0.00020 0.00000 0.00125 0.00134 1.89607 A53 1.88774 -0.00015 0.00000 -0.00172 -0.00173 1.88601 A54 1.89791 -0.00020 0.00000 0.00139 0.00148 1.89939 A55 1.88792 -0.00017 0.00000 -0.00159 -0.00160 1.88632 A56 2.03071 0.00001 0.00000 -0.00024 -0.00024 2.03047 D1 -1.12458 -0.00057 0.00000 -0.00048 -0.00035 -1.12494 D2 -2.93171 -0.00022 0.00000 -0.00821 -0.00807 -2.93978 D3 0.60684 -0.00076 0.00000 0.01718 0.01722 0.62406 D4 1.80715 -0.00010 0.00000 0.01766 0.01766 1.82481 D5 0.00002 0.00025 0.00000 0.00994 0.00994 0.00997 D6 -2.74462 -0.00028 0.00000 0.03533 0.03524 -2.70938 D7 0.01240 0.00000 0.00000 -0.00235 -0.00240 0.00999 D8 2.94036 0.00044 0.00000 0.01645 0.01650 2.95685 D9 -2.92304 -0.00050 0.00000 -0.01793 -0.01803 -2.94107 D10 0.00492 -0.00007 0.00000 0.00087 0.00087 0.00579 D11 0.99944 -0.00012 0.00000 0.00088 0.00096 1.00040 D12 -2.94698 -0.00008 0.00000 -0.00690 -0.00674 -2.95372 D13 -1.00755 0.00031 0.00000 0.00092 0.00101 -1.00654 D14 3.13281 -0.00003 0.00000 -0.00193 -0.00192 3.13089 D15 -0.81360 0.00002 0.00000 -0.00971 -0.00962 -0.82323 D16 1.12583 0.00040 0.00000 -0.00189 -0.00187 1.12396 D17 -1.11733 0.00014 0.00000 0.00336 0.00348 -1.11386 D18 1.21943 0.00018 0.00000 -0.00442 -0.00423 1.21521 D19 -3.12432 0.00057 0.00000 0.00340 0.00352 -3.12079 D20 -0.57811 0.00070 0.00000 -0.01474 -0.01473 -0.59284 D21 -2.75734 0.00041 0.00000 -0.01170 -0.01166 -2.76900 D22 1.52193 0.00043 0.00000 -0.01317 -0.01315 1.50878 D23 1.18260 0.00055 0.00000 -0.00338 -0.00342 1.17918 D24 -0.99664 0.00027 0.00000 -0.00035 -0.00035 -0.99698 D25 -3.00054 0.00028 0.00000 -0.00182 -0.00184 -3.00238 D26 2.94161 0.00020 0.00000 0.01074 0.01076 2.95237 D27 0.76237 -0.00009 0.00000 0.01378 0.01383 0.77620 D28 -1.24153 -0.00008 0.00000 0.01231 0.01234 -1.22920 D29 1.13642 0.00053 0.00000 -0.00097 -0.00096 1.13546 D30 -1.78795 0.00014 0.00000 -0.02246 -0.02234 -1.81028 D31 2.94671 -0.00007 0.00000 0.01476 0.01460 2.96131 D32 0.02234 -0.00046 0.00000 -0.00673 -0.00677 0.01557 D33 -0.62959 0.00069 0.00000 -0.01394 -0.01399 -0.64358 D34 2.72922 0.00030 0.00000 -0.03543 -0.03536 2.69386 D35 1.24574 0.00030 0.00000 -0.00680 -0.00703 1.23871 D36 -1.67863 -0.00009 0.00000 -0.02829 -0.02840 -1.70704 D37 -0.99450 0.00005 0.00000 0.00024 0.00035 -0.99415 D38 1.01442 -0.00009 0.00000 -0.00182 -0.00193 1.01249 D39 -3.12798 -0.00005 0.00000 0.00345 0.00357 -3.12441 D40 -1.11906 -0.00019 0.00000 0.00139 0.00128 -1.11777 D41 1.12359 -0.00017 0.00000 -0.00237 -0.00215 1.12144 D42 3.13251 -0.00031 0.00000 -0.00443 -0.00443 3.12808 D43 2.77659 -0.00041 0.00000 0.01188 0.01191 2.78850 D44 -1.50131 -0.00046 0.00000 0.01232 0.01227 -1.48904 D45 0.59914 -0.00070 0.00000 0.01367 0.01371 0.61285 D46 0.97687 -0.00020 0.00000 0.00633 0.00617 0.98304 D47 2.98215 -0.00025 0.00000 0.00677 0.00653 2.98868 D48 -1.20058 -0.00049 0.00000 0.00812 0.00797 -1.19262 D49 -0.77913 0.00033 0.00000 -0.01720 -0.01710 -0.79623 D50 1.22616 0.00028 0.00000 -0.01676 -0.01674 1.20941 D51 -2.95657 0.00004 0.00000 -0.01541 -0.01531 -2.97188 D52 0.52715 -0.00005 0.00000 0.01212 0.01247 0.53961 D53 2.53243 -0.00010 0.00000 0.01256 0.01283 2.54526 D54 -1.65030 -0.00034 0.00000 0.01390 0.01426 -1.63604 D55 -2.43909 0.00032 0.00000 -0.00363 -0.00376 -2.44286 D56 -0.27574 -0.00002 0.00000 -0.00352 -0.00371 -0.27945 D57 -0.00380 0.00008 0.00000 -0.00029 -0.00046 -0.00426 D58 1.79693 -0.00114 0.00000 0.05227 0.05194 1.84887 D59 -1.92485 -0.00022 0.00000 -0.00814 -0.00809 -1.93294 D60 -1.77117 0.00097 0.00000 -0.04004 -0.03978 -1.81095 D61 0.02956 -0.00025 0.00000 0.01252 0.01262 0.04218 D62 2.59096 0.00067 0.00000 -0.04789 -0.04741 2.54355 D63 1.90453 0.00020 0.00000 0.01063 0.01037 1.91490 D64 -2.57792 -0.00102 0.00000 0.06319 0.06276 -2.51516 D65 -0.01653 -0.00010 0.00000 0.00278 0.00274 -0.01379 D66 1.90414 -0.00078 0.00000 -0.00791 -0.00819 1.89595 D67 -0.06986 0.00017 0.00000 -0.01872 -0.01872 -0.08858 D68 -2.79882 -0.00043 0.00000 0.02670 0.02695 -2.77186 D69 -2.30607 0.00080 0.00000 -0.02700 -0.02687 -2.33294 D70 -1.20735 0.00065 0.00000 -0.05842 -0.05707 -1.26442 D71 1.42348 0.00008 0.00000 0.03523 0.03488 1.45836 D72 2.52220 -0.00007 0.00000 0.00381 0.00469 2.52689 D73 -1.90659 -0.00009 0.00000 0.01966 0.01966 -1.88692 D74 0.09619 -0.00002 0.00000 0.01438 0.01442 0.11061 D75 2.79052 0.00059 0.00000 -0.04067 -0.04128 2.74924 D76 -0.53535 -0.00014 0.00000 -0.00938 -0.00963 -0.54498 D77 -2.56131 -0.00012 0.00000 -0.01336 -0.01348 -2.57479 D78 1.66413 0.00011 0.00000 -0.01259 -0.01289 1.65123 D79 -0.00993 -0.00001 0.00000 -0.00022 -0.00019 -0.01012 D80 2.17575 0.00010 0.00000 -0.00368 -0.00373 2.17202 D81 -2.09324 0.00001 0.00000 -0.00312 -0.00315 -2.09639 D82 -2.19304 0.00003 0.00000 0.00119 0.00139 -2.19166 D83 -0.00737 0.00014 0.00000 -0.00228 -0.00215 -0.00952 D84 2.00683 0.00005 0.00000 -0.00172 -0.00157 2.00526 D85 2.07247 -0.00001 0.00000 0.00325 0.00330 2.07577 D86 -2.02504 0.00010 0.00000 -0.00021 -0.00024 -2.02528 D87 -0.01084 0.00002 0.00000 0.00035 0.00034 -0.01050 D88 0.38299 0.00013 0.00000 0.00561 0.00584 0.38883 D89 -0.47138 -0.00045 0.00000 0.05077 0.05047 -0.42091 D90 0.89630 0.00003 0.00000 0.00310 0.00342 0.89971 D91 0.12610 -0.00010 0.00000 0.02728 0.02739 0.15349 D92 -1.91407 -0.00018 0.00000 0.02450 0.02455 -1.88952 D93 2.15119 0.00004 0.00000 0.02511 0.02512 2.17631 D94 -0.13590 0.00003 0.00000 -0.02571 -0.02581 -0.16171 D95 1.90216 0.00011 0.00000 -0.02301 -0.02306 1.87909 D96 -2.16086 -0.00012 0.00000 -0.02346 -0.02346 -2.18432 Item Value Threshold Converged? Maximum Force 0.005231 0.000450 NO RMS Force 0.000871 0.000300 NO Maximum Displacement 0.068096 0.001800 NO RMS Displacement 0.011967 0.001200 NO Predicted change in Energy= 1.613280D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.043877 -0.157533 0.014647 2 6 0 -1.642229 -0.776666 -1.160563 3 6 0 -1.701978 1.928896 -1.109624 4 6 0 -2.069547 1.247397 0.045185 5 1 0 -2.495669 -0.729921 0.819739 6 1 0 -2.535819 1.769169 0.875345 7 6 0 -3.259653 -0.098547 -2.396005 8 6 0 -3.265595 1.301208 -2.355796 9 1 0 -1.868566 3.003360 -1.182253 10 1 0 -1.785477 -1.848060 -1.291605 11 6 0 -0.586234 1.387205 -1.973222 12 1 0 -0.640468 1.797120 -2.998098 13 1 0 0.373485 1.761259 -1.556583 14 6 0 -0.557721 -0.155138 -2.008132 15 1 0 -0.607489 -0.520272 -3.050417 16 1 0 0.420175 -0.510952 -1.618007 17 1 0 -2.966589 2.029886 -3.086044 18 1 0 -2.926827 -0.790058 -3.145680 19 8 0 -4.383206 -0.590658 -1.701119 20 8 0 -4.409267 1.736019 -1.645888 21 6 0 -5.053044 0.553058 -1.104155 22 1 0 -4.891041 0.527255 -0.018554 23 1 0 -6.097290 0.549441 -1.440687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387719 0.000000 3 C 2.394591 2.706701 0.000000 4 C 1.405496 2.394423 1.390372 0.000000 5 H 1.086240 2.156882 3.379600 2.165941 0.000000 6 H 2.166792 3.380044 2.158914 1.085735 2.500031 7 C 2.700525 2.145280 2.862107 3.031061 3.365013 8 C 3.039658 2.895075 2.095671 2.682935 3.847374 9 H 3.384456 3.786858 1.089724 2.151837 4.282361 10 H 2.151964 1.088842 3.782260 3.383720 2.492465 11 C 2.909048 2.541236 1.511328 2.508731 3.991090 12 H 3.855756 3.317293 2.170368 3.406763 4.939998 13 H 3.463259 3.265119 2.129652 2.966163 4.481622 14 C 2.510040 1.510241 2.541621 2.910126 3.476043 15 H 3.404322 2.169786 3.311043 3.852923 4.311297 16 H 2.976914 2.129171 3.273353 3.472278 3.806928 17 H 3.905187 3.652142 2.348547 3.349861 4.805563 18 H 3.341760 2.364543 3.610885 3.881723 3.989243 19 O 2.933242 2.799956 3.726527 3.432352 3.152286 20 O 3.455139 3.769035 2.766621 2.927929 3.977692 21 C 3.288121 3.661285 3.622514 3.271749 3.447835 22 H 2.928546 3.682279 3.650364 2.912644 2.832143 23 H 4.364397 4.656672 4.618579 4.349445 4.440491 6 7 8 9 10 6 H 0.000000 7 C 3.835887 0.000000 8 C 3.345420 1.400345 0.000000 9 H 2.490414 3.609729 2.495239 0.000000 10 H 4.282877 2.540411 3.638837 4.853363 0.000000 11 C 3.472911 3.087616 2.707902 2.209516 3.517062 12 H 4.312389 3.288799 2.747685 2.502105 4.184555 13 H 3.791885 4.166918 3.754103 2.590314 4.214085 14 C 3.991274 2.730217 3.094252 3.518024 2.210607 15 H 4.936760 2.764070 3.296333 4.182861 2.498818 16 H 4.489283 3.783715 4.172908 4.216468 2.599865 17 H 3.993262 2.256605 1.074076 2.403690 4.433227 18 H 4.782382 1.072834 2.260989 4.400566 2.420670 19 O 3.952188 1.409755 2.292774 4.416968 2.914954 20 O 3.141261 2.291271 1.414572 2.876851 4.455941 21 C 3.425458 2.304282 2.306796 4.018828 4.059249 22 H 2.808643 2.950479 2.950217 4.076843 4.111850 23 H 4.419934 3.063446 3.069376 4.895980 4.935784 11 12 13 14 15 11 C 0.000000 12 H 1.105144 0.000000 13 H 1.111110 1.762768 0.000000 14 C 1.543001 2.190477 2.177985 0.000000 15 H 2.190723 2.318217 2.898143 1.105512 0.000000 16 H 2.177622 2.890815 2.273521 1.111343 1.762946 17 H 2.705088 2.339391 3.683409 3.426203 3.474180 18 H 3.404924 3.455822 4.463911 2.703665 2.336918 19 O 4.289869 4.625119 5.308344 3.862417 4.010186 20 O 3.852843 4.004503 4.783651 4.306054 4.638649 21 C 4.626388 4.960396 5.577782 4.639681 4.970204 22 H 4.805373 5.343932 5.621702 4.816819 5.351478 23 H 5.599748 5.810261 6.584289 5.612953 5.820088 16 17 18 19 20 16 H 0.000000 17 H 4.481201 0.000000 18 H 3.689731 2.820854 0.000000 19 O 4.804761 3.285129 2.060960 0.000000 20 O 5.326647 2.059545 3.290603 2.327479 0.000000 21 C 5.599311 3.234532 3.239226 1.453663 1.451662 22 H 5.643150 3.920576 3.920761 2.082943 2.083611 23 H 6.605545 3.834085 3.840975 2.075026 2.073523 21 22 23 21 C 0.000000 22 H 1.097925 0.000000 23 H 1.097140 1.864937 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 0.608715 -0.731756 1.441192 2 6 0 1.005998 -1.358476 0.268523 3 6 0 0.954424 1.347490 0.304842 4 6 0 0.587298 0.673390 1.464127 5 1 0 0.156943 -1.298399 2.250349 6 1 0 0.124362 1.201066 2.292420 7 6 0 -0.612039 -0.682256 -0.967157 8 6 0 -0.613722 0.717709 -0.934565 9 1 0 0.790885 2.422036 0.226714 10 1 0 0.859277 -2.430134 0.143626 11 6 0 2.066696 0.797769 -0.558159 12 1 0 2.011490 1.202260 -1.585136 13 1 0 3.028415 1.171212 -0.145606 14 6 0 2.090536 -0.744819 -0.584724 15 1 0 2.037448 -1.115471 -1.624895 16 1 0 3.068201 -1.101429 -0.194744 17 1 0 -0.314109 1.441503 -1.669407 18 1 0 -0.282882 -1.378829 -1.713758 19 8 0 -1.735563 -1.167212 -0.267213 20 8 0 -1.754570 1.159799 -0.224608 21 6 0 -2.400709 -0.018264 0.324931 22 1 0 -2.236460 -0.038642 1.410309 23 1 0 -3.445679 -0.020588 -0.009357 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9580513 1.0863204 0.9984688 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 382.5098718642 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: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\endo rerun\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000640 0.002268 0.000346 Ang= -0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.637336189209E-02 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 0.9998 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 -0.001699376 0.004807652 0.004492303 2 6 -0.002902183 -0.000430545 -0.007815822 3 6 -0.002866593 0.001148731 -0.007335426 4 6 -0.001532168 -0.005154123 0.004300465 5 1 0.000295153 -0.000063940 0.000232456 6 1 0.000266682 0.000052463 0.000211718 7 6 0.004391080 -0.007416960 0.002960006 8 6 0.003626339 0.007025006 0.003751457 9 1 0.000161453 0.000397839 0.000187813 10 1 0.000324859 -0.000202154 0.000172897 11 6 0.000919365 -0.000270964 0.000326509 12 1 -0.000035434 -0.000052473 -0.000133256 13 1 0.000135215 -0.000048753 -0.000125987 14 6 0.000691569 0.000043464 0.000499800 15 1 -0.000116247 0.000069139 0.000037398 16 1 0.000069331 0.000006605 -0.000147364 17 1 -0.000106193 0.000047889 -0.001035765 18 1 -0.000239430 0.000023104 -0.000750218 19 8 -0.000747488 0.000085084 -0.000003386 20 8 -0.000533075 -0.000040711 0.000065924 21 6 -0.000083590 -0.000027110 0.000146127 22 1 -0.000022508 -0.000002904 -0.000017093 23 1 0.000003238 0.000003661 -0.000020553 ------------------------------------------------------------------- Cartesian Forces: Max 0.007815822 RMS 0.002381606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005231112 RMS 0.000840652 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.06314 0.00095 0.00260 0.00486 0.00536 Eigenvalues --- 0.00886 0.00940 0.01016 0.01296 0.01411 Eigenvalues --- 0.01692 0.01729 0.01826 0.02219 0.02307 Eigenvalues --- 0.02396 0.02520 0.02710 0.02936 0.03079 Eigenvalues --- 0.03418 0.03999 0.04346 0.04788 0.05106 Eigenvalues --- 0.05191 0.05669 0.06158 0.06788 0.06914 Eigenvalues --- 0.07155 0.07811 0.08522 0.08899 0.09921 Eigenvalues --- 0.10177 0.10381 0.10468 0.12694 0.18977 Eigenvalues --- 0.21158 0.22217 0.22750 0.23878 0.24043 Eigenvalues --- 0.24652 0.25113 0.25170 0.26299 0.26746 Eigenvalues --- 0.26880 0.27493 0.28105 0.28560 0.30747 Eigenvalues --- 0.32283 0.32395 0.35568 0.36418 0.42075 Eigenvalues --- 0.54562 0.54756 0.61029 Eigenvectors required to have negative eigenvalues: R4 R8 D64 D62 A46 1 0.56922 0.43585 -0.19265 0.16997 0.16132 D58 D75 D60 D89 D68 1 -0.15318 0.15257 0.15081 -0.13260 -0.12724 RFO step: Lambda0=8.061200444D-04 Lambda=-2.85586659D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00649761 RMS(Int)= 0.00008684 Iteration 2 RMS(Cart)= 0.00007124 RMS(Int)= 0.00005461 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62241 0.00523 0.00000 -0.00168 -0.00168 2.62073 R2 2.65600 -0.00286 0.00000 0.00456 0.00457 2.66057 R3 2.05270 0.00008 0.00000 0.00001 0.00001 2.05271 R4 4.05399 -0.00437 0.00000 0.03403 0.03406 4.08805 R5 2.05761 0.00014 0.00000 -0.00008 -0.00008 2.05753 R6 2.85394 0.00045 0.00000 -0.00138 -0.00137 2.85258 R7 2.62742 0.00520 0.00000 -0.00264 -0.00263 2.62479 R8 3.96024 -0.00283 0.00000 0.05370 0.05361 4.01385 R9 2.05928 0.00055 0.00000 0.00018 0.00014 2.05942 R10 2.85600 0.00081 0.00000 -0.00057 -0.00062 2.85538 R11 4.43811 -0.00085 0.00000 -0.00107 -0.00111 4.43700 R12 2.05174 0.00007 0.00000 0.00024 0.00024 2.05198 R13 2.64627 0.00474 0.00000 -0.00302 -0.00300 2.64327 R14 2.02736 0.00044 0.00000 -0.00056 -0.00056 2.02681 R15 2.66405 0.00038 0.00000 0.00023 0.00024 2.66429 R16 2.02971 0.00071 0.00000 -0.00014 -0.00005 2.02966 R17 2.67315 0.00021 0.00000 -0.00272 -0.00269 2.67046 R18 4.54232 -0.00032 0.00000 -0.00255 -0.00250 4.53981 R19 2.08842 0.00004 0.00000 0.00102 0.00102 2.08944 R20 2.09969 0.00005 0.00000 0.00006 0.00006 2.09976 R21 2.91585 0.00036 0.00000 -0.00073 -0.00071 2.91514 R22 4.42081 -0.00010 0.00000 -0.03110 -0.03105 4.38976 R23 2.08911 -0.00005 0.00000 0.00040 0.00040 2.08952 R24 2.10013 0.00001 0.00000 0.00008 0.00008 2.10022 R25 2.74703 0.00074 0.00000 0.00034 0.00030 2.74733 R26 2.74324 0.00072 0.00000 0.00143 0.00140 2.74464 R27 2.07478 -0.00002 0.00000 -0.00013 -0.00013 2.07465 R28 2.07329 0.00000 0.00000 0.00006 0.00006 2.07335 A1 2.05970 -0.00003 0.00000 0.00208 0.00204 2.06174 A2 2.10942 0.00004 0.00000 0.00055 0.00057 2.10999 A3 2.09790 0.00002 0.00000 -0.00218 -0.00216 2.09574 A4 1.69961 0.00016 0.00000 -0.00640 -0.00636 1.69325 A5 2.09768 -0.00010 0.00000 0.00127 0.00127 2.09895 A6 2.09382 -0.00023 0.00000 0.00326 0.00320 2.09702 A7 1.71382 -0.00010 0.00000 -0.00022 -0.00023 1.71359 A8 1.65904 0.00032 0.00000 -0.00328 -0.00329 1.65575 A9 2.01737 0.00017 0.00000 -0.00044 -0.00044 2.01693 A10 1.72120 -0.00002 0.00000 -0.01227 -0.01217 1.70902 A11 2.09236 -0.00012 0.00000 0.00269 0.00264 2.09500 A12 2.08759 -0.00017 0.00000 0.00514 0.00503 2.09261 A13 2.18670 0.00028 0.00000 -0.01226 -0.01232 2.17438 A14 1.71290 0.00024 0.00000 -0.00095 -0.00099 1.71192 A15 1.67467 0.00017 0.00000 -0.00722 -0.00724 1.66743 A16 2.01327 0.00013 0.00000 0.00139 0.00132 2.01459 A17 1.50281 0.00000 0.00000 -0.00671 -0.00668 1.49612 A18 2.05679 -0.00013 0.00000 0.00301 0.00297 2.05976 A19 2.09998 0.00003 0.00000 -0.00275 -0.00274 2.09725 A20 2.10952 0.00013 0.00000 0.00031 0.00033 2.10985 A21 1.87825 0.00013 0.00000 -0.00081 -0.00085 1.87740 A22 1.53557 0.00018 0.00000 -0.01523 -0.01518 1.52039 A23 1.77897 0.00037 0.00000 -0.00104 -0.00100 1.77797 A24 2.29919 -0.00019 0.00000 0.00638 0.00628 2.30547 A25 1.90858 -0.00060 0.00000 -0.00031 -0.00030 1.90827 A26 1.94624 0.00049 0.00000 0.00380 0.00370 1.94994 A27 1.88946 -0.00036 0.00000 -0.00166 -0.00165 1.88781 A28 1.78518 0.00027 0.00000 -0.00327 -0.00326 1.78192 A29 2.28821 -0.00051 0.00000 0.00852 0.00816 2.29636 A30 1.90190 -0.00030 0.00000 0.00285 0.00278 1.90469 A31 1.93664 0.00048 0.00000 0.00850 0.00824 1.94488 A32 1.93986 -0.00007 0.00000 -0.00108 -0.00109 1.93876 A33 1.87836 0.00016 0.00000 0.00046 0.00046 1.87881 A34 1.96583 0.00005 0.00000 0.00276 0.00275 1.96858 A35 1.83927 -0.00003 0.00000 -0.00002 0.00000 1.83927 A36 1.92910 -0.00003 0.00000 -0.00242 -0.00240 1.92669 A37 1.90607 -0.00008 0.00000 0.00021 0.00021 1.90628 A38 1.69166 -0.00013 0.00000 0.00565 0.00562 1.69728 A39 1.96644 0.00026 0.00000 0.00325 0.00320 1.96963 A40 1.93999 -0.00015 0.00000 -0.00133 -0.00132 1.93867 A41 1.87874 0.00004 0.00000 -0.00018 -0.00016 1.87859 A42 1.92905 -0.00006 0.00000 -0.00188 -0.00185 1.92720 A43 1.90535 -0.00014 0.00000 0.00035 0.00035 1.90570 A44 1.83882 0.00003 0.00000 -0.00038 -0.00039 1.83843 A45 0.96268 0.00028 0.00000 0.00347 0.00344 0.96612 A46 1.43380 -0.00091 0.00000 0.02543 0.02542 1.45922 A47 1.75559 -0.00053 0.00000 0.02053 0.02041 1.77600 A48 1.11108 0.00040 0.00000 0.00465 0.00458 1.11565 A49 1.87027 0.00003 0.00000 -0.00054 -0.00053 1.86974 A50 1.87061 -0.00006 0.00000 -0.00122 -0.00117 1.86944 A51 1.85829 0.00091 0.00000 0.00066 0.00062 1.85891 A52 1.89607 -0.00016 0.00000 0.00003 0.00005 1.89612 A53 1.88601 -0.00026 0.00000 -0.00002 -0.00001 1.88600 A54 1.89939 -0.00010 0.00000 -0.00077 -0.00077 1.89862 A55 1.88632 -0.00031 0.00000 -0.00022 -0.00021 1.88611 A56 2.03047 0.00001 0.00000 0.00036 0.00036 2.03083 D1 -1.12494 -0.00021 0.00000 -0.00754 -0.00753 -1.13247 D2 -2.93978 -0.00017 0.00000 -0.00359 -0.00359 -2.94337 D3 0.62406 0.00021 0.00000 -0.01453 -0.01455 0.60951 D4 1.82481 -0.00005 0.00000 -0.00512 -0.00510 1.81970 D5 0.00997 0.00000 0.00000 -0.00117 -0.00117 0.00880 D6 -2.70938 0.00038 0.00000 -0.01211 -0.01212 -2.72150 D7 0.00999 -0.00010 0.00000 -0.00248 -0.00247 0.00752 D8 2.95685 0.00009 0.00000 0.00081 0.00080 2.95765 D9 -2.94107 -0.00026 0.00000 -0.00519 -0.00518 -2.94625 D10 0.00579 -0.00007 0.00000 -0.00191 -0.00191 0.00388 D11 1.00040 0.00012 0.00000 0.00034 0.00032 1.00072 D12 -2.95372 0.00002 0.00000 0.00086 0.00087 -2.95285 D13 -1.00654 0.00057 0.00000 0.00146 0.00143 -1.00510 D14 3.13089 0.00003 0.00000 0.00000 0.00001 3.13090 D15 -0.82323 -0.00007 0.00000 0.00053 0.00055 -0.82268 D16 1.12396 0.00049 0.00000 0.00112 0.00111 1.12507 D17 -1.11386 0.00025 0.00000 -0.00117 -0.00116 -1.11502 D18 1.21521 0.00016 0.00000 -0.00064 -0.00062 1.21459 D19 -3.12079 0.00071 0.00000 -0.00005 -0.00005 -3.12084 D20 -0.59284 -0.00020 0.00000 0.01263 0.01263 -0.58021 D21 -2.76900 -0.00020 0.00000 0.01367 0.01368 -2.75532 D22 1.50878 -0.00019 0.00000 0.01494 0.01494 1.52372 D23 1.17918 0.00013 0.00000 0.00381 0.00383 1.18301 D24 -0.99698 0.00014 0.00000 0.00486 0.00488 -0.99211 D25 -3.00238 0.00015 0.00000 0.00612 0.00613 -2.99625 D26 2.95237 0.00022 0.00000 0.00182 0.00182 2.95419 D27 0.77620 0.00022 0.00000 0.00286 0.00287 0.77908 D28 -1.22920 0.00023 0.00000 0.00413 0.00413 -1.22507 D29 1.13546 0.00003 0.00000 0.00555 0.00553 1.14099 D30 -1.81028 -0.00015 0.00000 0.00260 0.00259 -1.80770 D31 2.96131 0.00026 0.00000 -0.00253 -0.00256 2.95876 D32 0.01557 0.00008 0.00000 -0.00548 -0.00550 0.01007 D33 -0.64358 -0.00011 0.00000 0.02019 0.02022 -0.62336 D34 2.69386 -0.00028 0.00000 0.01724 0.01728 2.71113 D35 1.23871 -0.00003 0.00000 0.00493 0.00491 1.24362 D36 -1.70704 -0.00021 0.00000 0.00198 0.00196 -1.70507 D37 -0.99415 -0.00008 0.00000 -0.00378 -0.00374 -0.99789 D38 1.01249 -0.00043 0.00000 -0.00275 -0.00278 1.00971 D39 -3.12441 -0.00001 0.00000 -0.00310 -0.00309 -3.12750 D40 -1.11777 -0.00036 0.00000 -0.00207 -0.00212 -1.11990 D41 1.12144 -0.00022 0.00000 -0.00282 -0.00274 1.11870 D42 3.12808 -0.00057 0.00000 -0.00179 -0.00177 3.12631 D43 2.78850 0.00018 0.00000 -0.02197 -0.02201 2.76649 D44 -1.48904 0.00020 0.00000 -0.02229 -0.02233 -1.51137 D45 0.61285 0.00024 0.00000 -0.02003 -0.02007 0.59278 D46 0.98304 0.00014 0.00000 -0.00440 -0.00446 0.97857 D47 2.98868 0.00017 0.00000 -0.00472 -0.00479 2.98389 D48 -1.19262 0.00021 0.00000 -0.00246 -0.00252 -1.19514 D49 -0.79623 -0.00023 0.00000 0.00004 0.00004 -0.79619 D50 1.20941 -0.00021 0.00000 -0.00029 -0.00028 1.20913 D51 -2.97188 -0.00017 0.00000 0.00198 0.00198 -2.96990 D52 0.53961 -0.00009 0.00000 -0.00453 -0.00446 0.53515 D53 2.54526 -0.00007 0.00000 -0.00485 -0.00478 2.54047 D54 -1.63604 -0.00003 0.00000 -0.00259 -0.00252 -1.63856 D55 -2.44286 0.00019 0.00000 0.00422 0.00413 -2.43872 D56 -0.27945 0.00008 0.00000 0.00058 0.00055 -0.27890 D57 -0.00426 -0.00005 0.00000 0.00234 0.00230 -0.00196 D58 1.84887 0.00037 0.00000 -0.03342 -0.03348 1.81539 D59 -1.93294 -0.00004 0.00000 0.00559 0.00556 -1.92738 D60 -1.81095 -0.00034 0.00000 0.02170 0.02173 -1.78922 D61 0.04218 0.00008 0.00000 -0.01406 -0.01404 0.02813 D62 2.54355 -0.00033 0.00000 0.02495 0.02500 2.56855 D63 1.91490 0.00017 0.00000 0.00061 0.00058 1.91548 D64 -2.51516 0.00058 0.00000 -0.03516 -0.03520 -2.55036 D65 -0.01379 0.00017 0.00000 0.00385 0.00385 -0.00994 D66 1.89595 -0.00007 0.00000 -0.00006 -0.00007 1.89588 D67 -0.08858 -0.00017 0.00000 0.00146 0.00147 -0.08710 D68 -2.77186 0.00039 0.00000 -0.01634 -0.01632 -2.78819 D69 -2.33294 -0.00028 0.00000 0.02560 0.02558 -2.30736 D70 -1.26442 0.00002 0.00000 0.03249 0.03273 -1.23169 D71 1.45836 0.00036 0.00000 -0.01246 -0.01265 1.44571 D72 2.52689 0.00065 0.00000 -0.00557 -0.00550 2.52139 D73 -1.88692 0.00028 0.00000 -0.00536 -0.00533 -1.89226 D74 0.11061 -0.00012 0.00000 -0.00767 -0.00766 0.10295 D75 2.74924 -0.00077 0.00000 0.02344 0.02340 2.77263 D76 -0.54498 0.00021 0.00000 0.00033 0.00028 -0.54470 D77 -2.57479 0.00007 0.00000 0.00032 0.00029 -2.57450 D78 1.65123 0.00020 0.00000 0.00132 0.00126 1.65250 D79 -0.01012 -0.00003 0.00000 0.00399 0.00400 -0.00612 D80 2.17202 -0.00009 0.00000 0.00323 0.00322 2.17524 D81 -2.09639 -0.00016 0.00000 0.00191 0.00191 -2.09448 D82 -2.19166 0.00005 0.00000 0.00521 0.00524 -2.18642 D83 -0.00952 0.00000 0.00000 0.00444 0.00446 -0.00506 D84 2.00526 -0.00008 0.00000 0.00312 0.00315 2.00841 D85 2.07577 0.00015 0.00000 0.00647 0.00647 2.08224 D86 -2.02528 0.00009 0.00000 0.00571 0.00570 -2.01958 D87 -0.01050 0.00002 0.00000 0.00439 0.00439 -0.00612 D88 0.38883 -0.00001 0.00000 -0.00102 -0.00098 0.38785 D89 -0.42091 0.00070 0.00000 -0.02196 -0.02202 -0.44293 D90 0.89971 0.00006 0.00000 -0.00243 -0.00237 0.89735 D91 0.15349 0.00021 0.00000 -0.00610 -0.00610 0.14739 D92 -1.88952 -0.00007 0.00000 -0.00556 -0.00556 -1.89508 D93 2.17631 0.00019 0.00000 -0.00602 -0.00603 2.17028 D94 -0.16171 -0.00011 0.00000 0.00848 0.00846 -0.15325 D95 1.87909 0.00014 0.00000 0.00848 0.00846 1.88756 D96 -2.18432 -0.00012 0.00000 0.00827 0.00826 -2.17606 Item Value Threshold Converged? Maximum Force 0.005231 0.000450 NO RMS Force 0.000841 0.000300 NO Maximum Displacement 0.026304 0.001800 NO RMS Displacement 0.006511 0.001200 NO Predicted change in Energy= 2.644948D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.044102 -0.157210 0.014733 2 6 0 -1.634723 -0.778338 -1.155700 3 6 0 -1.688424 1.934763 -1.101382 4 6 0 -2.067969 1.250153 0.046012 5 1 0 -2.501525 -0.727426 0.818194 6 1 0 -2.540131 1.769554 0.874493 7 6 0 -3.268271 -0.099027 -2.400665 8 6 0 -3.276690 1.299122 -2.360313 9 1 0 -1.854646 3.009249 -1.175574 10 1 0 -1.775606 -1.850045 -1.286379 11 6 0 -0.582835 1.387532 -1.973927 12 1 0 -0.647624 1.794426 -2.999978 13 1 0 0.382073 1.761243 -1.569042 14 6 0 -0.556200 -0.154487 -2.007899 15 1 0 -0.612900 -0.518446 -3.050466 16 1 0 0.424149 -0.511425 -1.624895 17 1 0 -2.956920 2.034669 -3.074664 18 1 0 -2.922608 -0.794894 -3.140009 19 8 0 -4.389448 -0.592942 -1.702970 20 8 0 -4.414522 1.734929 -1.644495 21 6 0 -5.060338 0.550538 -1.106344 22 1 0 -4.900994 0.523569 -0.020449 23 1 0 -6.103674 0.547958 -1.445795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386832 0.000000 3 C 2.397618 2.714176 0.000000 4 C 1.407913 2.397204 1.388978 0.000000 5 H 1.086247 2.156431 3.381295 2.166808 0.000000 6 H 2.167407 3.381302 2.157958 1.085861 2.497913 7 C 2.708528 2.163303 2.884503 3.040928 3.368061 8 C 3.046476 2.909121 2.124038 2.693289 3.848465 9 H 3.388095 3.794018 1.089796 2.152254 4.284426 10 H 2.151900 1.088799 3.790330 3.387030 2.493283 11 C 2.911408 2.543021 1.511001 2.510906 3.993790 12 H 3.853248 3.315847 2.169707 3.404655 4.937117 13 H 3.474928 3.269218 2.129735 2.978644 4.495276 14 C 2.510956 1.509518 2.543358 2.911530 3.478412 15 H 3.402098 2.168364 3.312690 3.851408 4.310116 16 H 2.984311 2.128459 3.274273 3.479330 3.817710 17 H 3.896402 3.652894 2.347958 3.338311 4.794883 18 H 3.336287 2.365672 3.623567 3.881154 3.981109 19 O 2.939560 2.814673 3.747897 3.441686 3.152555 20 O 3.457184 3.779248 2.786846 2.932428 3.973360 21 C 3.294754 3.674669 3.644984 3.282021 3.447400 22 H 2.937096 3.694899 3.671579 2.925470 2.832978 23 H 4.371559 4.670625 4.640719 4.359528 4.441591 6 7 8 9 10 6 H 0.000000 7 C 3.840371 0.000000 8 C 3.350791 1.398756 0.000000 9 H 2.491888 3.627750 2.519991 0.000000 10 H 4.284317 2.556510 3.650183 4.861200 0.000000 11 C 3.477132 3.098956 2.722860 2.210167 3.518143 12 H 4.312045 3.288181 2.750725 2.502229 4.182217 13 H 3.809227 4.180575 3.771765 2.591380 4.216263 14 C 3.993257 2.740925 3.104551 3.519652 2.209629 15 H 4.935025 2.765710 3.297824 4.183514 2.497407 16 H 4.498529 3.795504 4.185108 4.217812 2.597195 17 H 3.979930 2.259176 1.074049 2.402365 4.436719 18 H 4.779007 1.072540 2.262344 4.412601 2.421756 19 O 3.955336 1.409882 2.291339 4.436119 2.930192 20 O 3.140039 2.291087 1.413147 2.897713 4.465889 21 C 3.429455 2.304063 2.305258 4.040608 4.072429 22 H 2.815507 2.952767 2.952085 4.097945 4.123672 23 H 4.424350 3.061025 3.064706 4.917846 4.950556 11 12 13 14 15 11 C 0.000000 12 H 1.105686 0.000000 13 H 1.111143 1.763223 0.000000 14 C 1.542623 2.188799 2.177836 0.000000 15 H 2.189199 2.313684 2.895094 1.105724 0.000000 16 H 2.177585 2.890761 2.273743 1.111387 1.762887 17 H 2.695679 2.322960 3.672945 3.419627 3.466037 18 H 3.405476 3.449600 4.463483 2.700311 2.327916 19 O 4.299534 4.624176 5.322361 3.870273 4.010437 20 O 3.861481 4.003798 4.797260 4.311450 4.637541 21 C 4.636949 4.960359 5.594616 4.647270 4.970115 22 H 4.817572 5.346385 5.642763 4.825655 5.352994 23 H 5.609230 5.808412 6.599406 5.619951 5.819002 16 17 18 19 20 16 H 0.000000 17 H 4.473930 0.000000 18 H 3.684658 2.830525 0.000000 19 O 4.814920 3.292116 2.063367 0.000000 20 O 5.334719 2.063936 3.295811 2.328741 0.000000 21 C 5.610371 3.240571 3.242818 1.453824 1.452401 22 H 5.657085 3.923147 3.922245 2.083063 2.083644 23 H 6.615651 3.842602 3.846140 2.075178 2.074034 21 22 23 21 C 0.000000 22 H 1.097855 0.000000 23 H 1.097170 1.865112 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 0.610301 -0.724928 1.444058 2 6 0 1.012078 -1.360702 0.278867 3 6 0 0.972313 1.353066 0.304119 4 6 0 0.593675 0.682794 1.460245 5 1 0 0.153056 -1.284120 2.255331 6 1 0 0.127301 1.213487 2.284839 7 6 0 -0.622733 -0.686511 -0.967222 8 6 0 -0.623924 0.712016 -0.941922 9 1 0 0.811250 2.427524 0.218966 10 1 0 0.865278 -2.433021 0.160283 11 6 0 2.071793 0.790839 -0.566610 12 1 0 2.005164 1.186987 -1.596740 13 1 0 3.040113 1.163961 -0.169398 14 6 0 2.090496 -0.751572 -0.584047 15 1 0 2.027992 -1.126442 -1.622408 16 1 0 3.070475 -1.109362 -0.200892 17 1 0 -0.303154 1.438189 -1.665359 18 1 0 -0.283410 -1.392051 -1.700308 19 8 0 -1.743734 -1.167160 -0.260044 20 8 0 -1.756806 1.161304 -0.226587 21 6 0 -2.406557 -0.013915 0.326723 22 1 0 -2.243223 -0.030003 1.412241 23 1 0 -3.451175 -0.014827 -0.008768 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9536345 1.0804749 0.9933019 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 382.0939190045 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: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\endo rerun\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002642 -0.000839 0.000935 Ang= 0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.614441239196E-02 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9998 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 0.000009753 -0.000636687 0.000009429 2 6 0.000254449 0.000020161 0.000170216 3 6 0.000728735 0.000156778 0.000704719 4 6 0.000085886 0.000699741 -0.000143921 5 1 -0.000032841 -0.000012965 -0.000008099 6 1 -0.000034434 0.000012533 -0.000003089 7 6 -0.000312476 0.000218969 -0.000246003 8 6 -0.000558131 -0.000133714 -0.000554150 9 1 -0.000028967 -0.000087452 -0.000000528 10 1 -0.000005261 0.000003793 0.000000606 11 6 -0.000209063 -0.000052202 0.000045119 12 1 0.000063977 0.000025308 0.000021631 13 1 -0.000012609 0.000006465 0.000011675 14 6 -0.000046076 0.000002282 0.000004541 15 1 -0.000006381 0.000012595 -0.000009424 16 1 -0.000008570 -0.000017656 -0.000009542 17 1 -0.000193827 -0.000099745 -0.000065527 18 1 0.000068673 -0.000011079 0.000059523 19 8 -0.000009868 0.000029336 0.000033458 20 8 0.000219231 -0.000079951 -0.000051205 21 6 0.000016804 -0.000056947 0.000025166 22 1 0.000016312 0.000005188 -0.000007866 23 1 -0.000005315 -0.000004749 0.000013268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000728735 RMS 0.000212113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000544578 RMS 0.000071914 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06969 0.00105 0.00262 0.00488 0.00510 Eigenvalues --- 0.00874 0.00937 0.00990 0.01278 0.01409 Eigenvalues --- 0.01620 0.01711 0.01838 0.02212 0.02306 Eigenvalues --- 0.02400 0.02523 0.02708 0.02943 0.03078 Eigenvalues --- 0.03420 0.04011 0.04372 0.04796 0.05111 Eigenvalues --- 0.05202 0.05671 0.06210 0.06794 0.06914 Eigenvalues --- 0.07157 0.07812 0.08522 0.08899 0.09929 Eigenvalues --- 0.10184 0.10386 0.10471 0.12700 0.18971 Eigenvalues --- 0.21193 0.22226 0.22753 0.23880 0.24045 Eigenvalues --- 0.24658 0.25113 0.25170 0.26299 0.26748 Eigenvalues --- 0.26881 0.27494 0.28108 0.28561 0.30751 Eigenvalues --- 0.32284 0.32390 0.35565 0.36453 0.42062 Eigenvalues --- 0.54567 0.54765 0.61035 Eigenvectors required to have negative eigenvalues: R4 R8 D64 D62 A46 1 0.55948 0.45077 -0.19296 0.16942 0.16032 D58 D75 D60 D89 R2 1 -0.15296 0.15217 0.14678 -0.13207 0.12635 RFO step: Lambda0=5.662676143D-06 Lambda=-1.20040540D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00254937 RMS(Int)= 0.00000588 Iteration 2 RMS(Cart)= 0.00000520 RMS(Int)= 0.00000288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62073 -0.00005 0.00000 0.00162 0.00162 2.62235 R2 2.66057 0.00054 0.00000 0.00015 0.00015 2.66072 R3 2.05271 0.00001 0.00000 -0.00019 -0.00019 2.05252 R4 4.08805 0.00030 0.00000 -0.01561 -0.01561 4.07244 R5 2.05753 0.00000 0.00000 0.00020 0.00020 2.05773 R6 2.85258 -0.00006 0.00000 0.00020 0.00020 2.85278 R7 2.62479 -0.00021 0.00000 0.00042 0.00042 2.62521 R8 4.01385 0.00041 0.00000 0.00929 0.00929 4.02314 R9 2.05942 -0.00012 0.00000 -0.00046 -0.00046 2.05895 R10 2.85538 -0.00011 0.00000 -0.00087 -0.00087 2.85451 R11 4.43700 0.00022 0.00000 0.01159 0.01159 4.44859 R12 2.05198 0.00002 0.00000 0.00001 0.00001 2.05199 R13 2.64327 -0.00011 0.00000 0.00123 0.00123 2.64449 R14 2.02681 -0.00001 0.00000 0.00033 0.00033 2.02714 R15 2.66429 -0.00001 0.00000 0.00065 0.00065 2.66494 R16 2.02966 -0.00014 0.00000 -0.00060 -0.00060 2.02906 R17 2.67046 -0.00019 0.00000 -0.00113 -0.00112 2.66934 R18 4.53981 0.00014 0.00000 0.01313 0.01313 4.55294 R19 2.08944 0.00001 0.00000 0.00006 0.00006 2.08950 R20 2.09976 0.00000 0.00000 0.00010 0.00010 2.09985 R21 2.91514 0.00001 0.00000 -0.00013 -0.00013 2.91501 R22 4.38976 0.00003 0.00000 0.00636 0.00636 4.39612 R23 2.08952 0.00001 0.00000 0.00007 0.00007 2.08958 R24 2.10022 -0.00001 0.00000 -0.00011 -0.00011 2.10011 R25 2.74733 -0.00007 0.00000 -0.00044 -0.00044 2.74689 R26 2.74464 0.00002 0.00000 0.00037 0.00037 2.74501 R27 2.07465 -0.00001 0.00000 -0.00002 -0.00002 2.07463 R28 2.07335 0.00000 0.00000 -0.00001 -0.00001 2.07335 A1 2.06174 -0.00008 0.00000 -0.00082 -0.00081 2.06092 A2 2.10999 0.00003 0.00000 -0.00005 -0.00005 2.10995 A3 2.09574 0.00005 0.00000 0.00068 0.00067 2.09641 A4 1.69325 0.00005 0.00000 0.00383 0.00383 1.69708 A5 2.09895 -0.00002 0.00000 -0.00111 -0.00112 2.09784 A6 2.09702 0.00001 0.00000 -0.00070 -0.00071 2.09631 A7 1.71359 -0.00002 0.00000 -0.00109 -0.00109 1.71250 A8 1.65575 -0.00004 0.00000 0.00224 0.00223 1.65798 A9 2.01693 0.00002 0.00000 -0.00019 -0.00019 2.01674 A10 1.70902 0.00004 0.00000 -0.00129 -0.00129 1.70774 A11 2.09500 -0.00003 0.00000 0.00017 0.00017 2.09517 A12 2.09261 0.00003 0.00000 0.00037 0.00036 2.09297 A13 2.17438 -0.00003 0.00000 -0.00262 -0.00261 2.17177 A14 1.71192 -0.00004 0.00000 0.00014 0.00014 1.71206 A15 1.66743 -0.00008 0.00000 -0.00164 -0.00164 1.66578 A16 2.01459 0.00003 0.00000 0.00066 0.00066 2.01525 A17 1.49612 -0.00002 0.00000 -0.00124 -0.00124 1.49488 A18 2.05976 -0.00003 0.00000 -0.00025 -0.00025 2.05951 A19 2.09725 0.00002 0.00000 0.00026 0.00026 2.09750 A20 2.10985 0.00001 0.00000 0.00003 0.00003 2.10988 A21 1.87740 0.00000 0.00000 0.00132 0.00132 1.87872 A22 1.52039 -0.00002 0.00000 0.00489 0.00490 1.52528 A23 1.77797 -0.00004 0.00000 -0.00028 -0.00027 1.77770 A24 2.30547 -0.00001 0.00000 -0.00212 -0.00213 2.30334 A25 1.90827 0.00003 0.00000 -0.00075 -0.00075 1.90753 A26 1.94994 0.00000 0.00000 -0.00046 -0.00047 1.94947 A27 1.88781 0.00001 0.00000 -0.00144 -0.00144 1.88637 A28 1.78192 -0.00005 0.00000 -0.00298 -0.00298 1.77893 A29 2.29636 0.00005 0.00000 -0.00053 -0.00054 2.29582 A30 1.90469 0.00000 0.00000 0.00027 0.00027 1.90495 A31 1.94488 -0.00002 0.00000 0.00146 0.00147 1.94635 A32 1.93876 0.00001 0.00000 -0.00005 -0.00005 1.93871 A33 1.87881 -0.00005 0.00000 0.00012 0.00012 1.87893 A34 1.96858 0.00007 0.00000 0.00005 0.00006 1.96863 A35 1.83927 0.00000 0.00000 -0.00039 -0.00039 1.83888 A36 1.92669 -0.00005 0.00000 0.00013 0.00013 1.92682 A37 1.90628 0.00001 0.00000 0.00011 0.00011 1.90639 A38 1.69728 0.00003 0.00000 0.00015 0.00014 1.69742 A39 1.96963 0.00001 0.00000 -0.00043 -0.00043 1.96921 A40 1.93867 0.00000 0.00000 0.00002 0.00002 1.93869 A41 1.87859 -0.00001 0.00000 0.00035 0.00035 1.87894 A42 1.92720 -0.00002 0.00000 -0.00023 -0.00023 1.92697 A43 1.90570 0.00001 0.00000 0.00045 0.00044 1.90615 A44 1.83843 0.00000 0.00000 -0.00010 -0.00010 1.83833 A45 0.96612 -0.00005 0.00000 -0.00235 -0.00235 0.96377 A46 1.45922 0.00008 0.00000 -0.00172 -0.00173 1.45750 A47 1.77600 0.00000 0.00000 -0.00050 -0.00050 1.77550 A48 1.11565 -0.00006 0.00000 -0.00334 -0.00334 1.11232 A49 1.86974 -0.00004 0.00000 0.00012 0.00012 1.86986 A50 1.86944 0.00003 0.00000 0.00023 0.00023 1.86967 A51 1.85891 -0.00003 0.00000 -0.00007 -0.00007 1.85884 A52 1.89612 0.00000 0.00000 0.00046 0.00046 1.89658 A53 1.88600 0.00001 0.00000 -0.00003 -0.00003 1.88596 A54 1.89862 -0.00001 0.00000 -0.00037 -0.00037 1.89825 A55 1.88611 0.00002 0.00000 0.00003 0.00003 1.88614 A56 2.03083 0.00000 0.00000 -0.00002 -0.00002 2.03081 D1 -1.13247 0.00000 0.00000 -0.00093 -0.00093 -1.13339 D2 -2.94337 -0.00001 0.00000 -0.00174 -0.00174 -2.94511 D3 0.60951 -0.00002 0.00000 0.00389 0.00389 0.61340 D4 1.81970 -0.00001 0.00000 -0.00198 -0.00197 1.81773 D5 0.00880 -0.00002 0.00000 -0.00279 -0.00279 0.00601 D6 -2.72150 -0.00003 0.00000 0.00284 0.00284 -2.71866 D7 0.00752 0.00000 0.00000 -0.00300 -0.00300 0.00452 D8 2.95765 -0.00002 0.00000 -0.00279 -0.00279 2.95487 D9 -2.94625 0.00001 0.00000 -0.00188 -0.00188 -2.94814 D10 0.00388 -0.00001 0.00000 -0.00167 -0.00167 0.00221 D11 1.00072 0.00003 0.00000 0.00075 0.00075 1.00147 D12 -2.95285 0.00002 0.00000 0.00067 0.00068 -2.95217 D13 -1.00510 0.00002 0.00000 0.00120 0.00120 -1.00390 D14 3.13090 0.00002 0.00000 0.00028 0.00028 3.13118 D15 -0.82268 0.00000 0.00000 0.00021 0.00021 -0.82247 D16 1.12507 0.00000 0.00000 0.00073 0.00073 1.12581 D17 -1.11502 0.00002 0.00000 0.00035 0.00035 -1.11467 D18 1.21459 0.00001 0.00000 0.00028 0.00028 1.21487 D19 -3.12084 0.00000 0.00000 0.00081 0.00081 -3.12004 D20 -0.58021 -0.00002 0.00000 -0.00252 -0.00252 -0.58272 D21 -2.75532 -0.00001 0.00000 -0.00190 -0.00190 -2.75722 D22 1.52372 0.00000 0.00000 -0.00199 -0.00199 1.52173 D23 1.18301 0.00002 0.00000 0.00319 0.00320 1.18620 D24 -0.99211 0.00003 0.00000 0.00381 0.00382 -0.98829 D25 -2.99625 0.00003 0.00000 0.00372 0.00372 -2.99253 D26 2.95419 -0.00002 0.00000 0.00306 0.00307 2.95725 D27 0.77908 -0.00001 0.00000 0.00368 0.00368 0.78276 D28 -1.22507 0.00000 0.00000 0.00359 0.00359 -1.22148 D29 1.14099 -0.00003 0.00000 -0.00202 -0.00202 1.13897 D30 -1.80770 -0.00001 0.00000 -0.00226 -0.00226 -1.80996 D31 2.95876 -0.00006 0.00000 -0.00262 -0.00261 2.95614 D32 0.01007 -0.00004 0.00000 -0.00286 -0.00286 0.00721 D33 -0.62336 0.00002 0.00000 0.00062 0.00062 -0.62274 D34 2.71113 0.00005 0.00000 0.00038 0.00038 2.71151 D35 1.24362 0.00000 0.00000 -0.00299 -0.00299 1.24063 D36 -1.70507 0.00002 0.00000 -0.00323 -0.00323 -1.70830 D37 -0.99789 -0.00004 0.00000 0.00075 0.00075 -0.99714 D38 1.00971 -0.00006 0.00000 -0.00088 -0.00088 1.00883 D39 -3.12750 -0.00002 0.00000 0.00087 0.00087 -3.12664 D40 -1.11990 -0.00003 0.00000 -0.00077 -0.00076 -1.12066 D41 1.11870 -0.00002 0.00000 0.00051 0.00051 1.11921 D42 3.12631 -0.00003 0.00000 -0.00113 -0.00112 3.12518 D43 2.76649 0.00000 0.00000 0.00099 0.00099 2.76748 D44 -1.51137 -0.00002 0.00000 0.00057 0.00057 -1.51081 D45 0.59278 0.00001 0.00000 0.00082 0.00082 0.59360 D46 0.97857 -0.00001 0.00000 0.00343 0.00343 0.98200 D47 2.98389 -0.00003 0.00000 0.00300 0.00300 2.98689 D48 -1.19514 0.00000 0.00000 0.00326 0.00325 -1.19189 D49 -0.79619 0.00007 0.00000 0.00397 0.00397 -0.79222 D50 1.20913 0.00005 0.00000 0.00355 0.00355 1.21268 D51 -2.96990 0.00007 0.00000 0.00380 0.00380 -2.96610 D52 0.53515 0.00003 0.00000 0.00485 0.00485 0.54000 D53 2.54047 0.00002 0.00000 0.00442 0.00442 2.54489 D54 -1.63856 0.00004 0.00000 0.00468 0.00467 -1.63389 D55 -2.43872 -0.00004 0.00000 -0.00093 -0.00093 -2.43966 D56 -0.27890 -0.00003 0.00000 -0.00240 -0.00240 -0.28131 D57 -0.00196 -0.00001 0.00000 -0.00076 -0.00076 -0.00272 D58 1.81539 -0.00002 0.00000 0.00034 0.00033 1.81572 D59 -1.92738 0.00004 0.00000 0.00328 0.00328 -1.92410 D60 -1.78922 0.00002 0.00000 -0.00803 -0.00802 -1.79723 D61 0.02813 0.00000 0.00000 -0.00693 -0.00693 0.02120 D62 2.56855 0.00007 0.00000 -0.00398 -0.00398 2.56457 D63 1.91548 -0.00004 0.00000 -0.00078 -0.00078 1.91470 D64 -2.55036 -0.00006 0.00000 0.00031 0.00031 -2.55005 D65 -0.00994 0.00001 0.00000 0.00326 0.00326 -0.00668 D66 1.89588 -0.00001 0.00000 -0.00232 -0.00232 1.89356 D67 -0.08710 -0.00001 0.00000 -0.00339 -0.00339 -0.09049 D68 -2.78819 -0.00005 0.00000 0.00284 0.00284 -2.78534 D69 -2.30736 0.00006 0.00000 0.00102 0.00102 -2.30634 D70 -1.23169 0.00002 0.00000 -0.00288 -0.00287 -1.23456 D71 1.44571 -0.00002 0.00000 -0.00165 -0.00165 1.44406 D72 2.52139 -0.00006 0.00000 -0.00555 -0.00555 2.51584 D73 -1.89226 0.00000 0.00000 0.00113 0.00113 -1.89112 D74 0.10295 0.00000 0.00000 -0.00181 -0.00181 0.10114 D75 2.77263 0.00007 0.00000 -0.00015 -0.00015 2.77248 D76 -0.54470 -0.00006 0.00000 -0.00561 -0.00562 -0.55032 D77 -2.57450 -0.00001 0.00000 -0.00551 -0.00551 -2.58001 D78 1.65250 -0.00001 0.00000 -0.00549 -0.00549 1.64701 D79 -0.00612 0.00002 0.00000 0.00032 0.00032 -0.00580 D80 2.17524 0.00001 0.00000 -0.00016 -0.00016 2.17509 D81 -2.09448 0.00001 0.00000 -0.00015 -0.00015 -2.09463 D82 -2.18642 0.00000 0.00000 0.00025 0.00025 -2.18617 D83 -0.00506 -0.00001 0.00000 -0.00023 -0.00023 -0.00529 D84 2.00841 -0.00001 0.00000 -0.00022 -0.00022 2.00819 D85 2.08224 0.00001 0.00000 0.00058 0.00058 2.08282 D86 -2.01958 0.00000 0.00000 0.00010 0.00010 -2.01948 D87 -0.00612 0.00000 0.00000 0.00011 0.00011 -0.00601 D88 0.38785 0.00002 0.00000 0.00326 0.00326 0.39111 D89 -0.44293 -0.00009 0.00000 0.00559 0.00560 -0.43734 D90 0.89735 -0.00002 0.00000 0.00277 0.00277 0.90012 D91 0.14739 0.00000 0.00000 0.00221 0.00221 0.14960 D92 -1.89508 0.00002 0.00000 0.00245 0.00245 -1.89263 D93 2.17028 0.00001 0.00000 0.00219 0.00219 2.17247 D94 -0.15325 0.00000 0.00000 -0.00029 -0.00029 -0.15354 D95 1.88756 -0.00002 0.00000 0.00002 0.00002 1.88758 D96 -2.17606 -0.00001 0.00000 -0.00023 -0.00023 -2.17629 Item Value Threshold Converged? Maximum Force 0.000545 0.000450 NO RMS Force 0.000072 0.000300 YES Maximum Displacement 0.010291 0.001800 NO RMS Displacement 0.002549 0.001200 NO Predicted change in Energy=-3.179323D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.046342 -0.155754 0.014496 2 6 0 -1.639405 -0.775898 -1.158322 3 6 0 -1.686758 1.936518 -1.099985 4 6 0 -2.068571 1.251693 0.046799 5 1 0 -2.503608 -0.726588 0.817470 6 1 0 -2.540840 1.771286 0.875107 7 6 0 -3.266241 -0.101622 -2.400480 8 6 0 -3.276760 1.297247 -2.363186 9 1 0 -1.853640 3.010599 -1.174957 10 1 0 -1.780494 -1.847739 -1.288562 11 6 0 -0.581789 1.388503 -1.972025 12 1 0 -0.644682 1.797271 -2.997481 13 1 0 0.383586 1.759771 -1.565866 14 6 0 -0.558236 -0.153445 -2.008377 15 1 0 -0.614826 -0.515434 -3.051674 16 1 0 0.420882 -0.513405 -1.625216 17 1 0 -2.957789 2.031059 -3.079200 18 1 0 -2.923601 -0.796942 -3.141995 19 8 0 -4.387705 -0.594801 -1.702027 20 8 0 -4.412811 1.733032 -1.645703 21 6 0 -5.057325 0.548883 -1.104935 22 1 0 -4.895548 0.523427 -0.019372 23 1 0 -6.101422 0.545805 -1.442022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387688 0.000000 3 C 2.397702 2.713457 0.000000 4 C 1.407993 2.397421 1.389202 0.000000 5 H 1.086145 2.157089 3.381718 2.167207 0.000000 6 H 2.167640 3.381651 2.158181 1.085867 2.498816 7 C 2.706140 2.155040 2.887918 3.042211 3.365620 8 C 3.046064 2.903542 2.128955 2.696260 3.848408 9 H 3.387879 3.792590 1.089551 2.152356 4.284716 10 H 2.152080 1.088903 3.790112 3.387131 2.493040 11 C 2.911342 2.542695 1.510540 2.510954 3.993530 12 H 3.853695 3.315597 2.169286 3.404814 4.937542 13 H 3.474382 3.269282 2.129461 2.978575 4.494237 14 C 2.511271 1.509626 2.542968 2.911920 3.478273 15 H 3.402941 2.168498 3.312129 3.851837 4.310726 16 H 2.983918 2.128774 3.274162 3.479739 3.816387 17 H 3.896645 3.647865 2.354092 3.342153 4.795304 18 H 3.338284 2.363167 3.629241 3.885407 3.982300 19 O 2.936186 2.807412 3.750353 3.441847 3.148818 20 O 3.453108 3.771479 2.787577 2.931163 3.970140 21 C 3.288717 3.666071 3.645035 3.279189 3.441502 22 H 2.929233 3.686180 3.668908 2.920025 2.825636 23 H 4.365467 4.662293 4.641157 4.356461 4.434924 6 7 8 9 10 6 H 0.000000 7 C 3.842325 0.000000 8 C 3.354524 1.399406 0.000000 9 H 2.492168 3.630877 2.524427 0.000000 10 H 4.284499 2.548084 3.644799 4.860217 0.000000 11 C 3.477149 3.100053 2.724739 2.210004 3.518135 12 H 4.311963 3.291622 2.753214 2.501067 4.182890 13 H 3.809297 4.181220 3.774622 2.592790 4.215954 14 C 3.993719 2.736736 3.101737 3.519068 2.209679 15 H 4.935405 2.761393 3.293284 4.182061 2.498475 16 H 4.499247 3.790182 4.182776 4.218387 2.596120 17 H 3.984704 2.259233 1.073731 2.409312 4.431420 18 H 4.783242 1.072714 2.262055 4.417174 2.417867 19 O 3.956122 1.410228 2.291544 4.438265 2.922046 20 O 3.140100 2.291347 1.412552 2.898817 4.458539 21 C 3.427468 2.304252 2.305137 4.040860 4.063883 22 H 2.811031 2.952119 2.951735 4.095682 4.115439 23 H 4.421384 3.062035 3.064625 4.918352 4.941966 11 12 13 14 15 11 C 0.000000 12 H 1.105715 0.000000 13 H 1.111194 1.763026 0.000000 14 C 1.542556 2.188856 2.177898 0.000000 15 H 2.188997 2.313533 2.894997 1.105760 0.000000 16 H 2.177815 2.890980 2.274257 1.111331 1.762804 17 H 2.698906 2.326327 3.678119 3.417101 3.460471 18 H 3.410145 3.456053 4.467488 2.700765 2.327627 19 O 4.300162 4.627140 5.322383 3.866973 4.007799 20 O 3.860301 4.003777 4.797136 4.306749 4.632175 21 C 4.635433 4.961010 5.593051 4.642336 4.965719 22 H 4.813495 5.344312 5.638213 4.819396 5.347772 23 H 5.608689 5.810476 6.598816 5.615748 5.815491 16 17 18 19 20 16 H 0.000000 17 H 4.472560 0.000000 18 H 3.683284 2.828905 0.000000 19 O 4.809889 3.291870 2.063484 0.000000 20 O 5.330244 2.064176 3.295058 2.328650 0.000000 21 C 5.604454 3.240774 3.242474 1.453591 1.452597 22 H 5.649619 3.923061 3.922082 2.083187 2.083539 23 H 6.610291 3.843014 3.845962 2.074949 2.074223 21 22 23 21 C 0.000000 22 H 1.097847 0.000000 23 H 1.097167 1.865092 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 0.605881 -0.718337 1.447199 2 6 0 1.004066 -1.359182 0.282534 3 6 0 0.976808 1.354084 0.299828 4 6 0 0.594086 0.689564 1.458197 5 1 0 0.147317 -1.273537 2.260331 6 1 0 0.128604 1.225131 2.280148 7 6 0 -0.622213 -0.691824 -0.964081 8 6 0 -0.622343 0.707489 -0.948003 9 1 0 0.817537 2.428107 0.209128 10 1 0 0.854660 -2.431803 0.169079 11 6 0 2.074605 0.784764 -0.567609 12 1 0 2.011045 1.178389 -1.598931 13 1 0 3.044121 1.155010 -0.170482 14 6 0 2.086724 -0.757690 -0.580617 15 1 0 2.023752 -1.135030 -1.618093 16 1 0 3.064541 -1.119019 -0.195426 17 1 0 -0.300564 1.427985 -1.676181 18 1 0 -0.287333 -1.400819 -1.696131 19 8 0 -1.744758 -1.166061 -0.254338 20 8 0 -1.752598 1.162481 -0.233292 21 6 0 -2.403838 -0.008541 0.327629 22 1 0 -2.238372 -0.018727 1.412887 23 1 0 -3.449127 -0.009020 -0.005755 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9531289 1.0816961 0.9945383 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 382.1545533954 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: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\endo rerun\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002320 0.000194 0.000998 Ang= 0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.614944615626E-02 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9998 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 -0.000011809 0.000021627 -0.000025954 2 6 -0.000126722 0.000077925 -0.000049007 3 6 0.000131759 -0.000019720 0.000312497 4 6 0.000080371 0.000050904 -0.000192758 5 1 0.000007832 -0.000001611 -0.000003777 6 1 0.000011854 0.000001150 0.000001983 7 6 0.000137469 0.000103004 0.000132568 8 6 -0.000088763 -0.000077010 -0.000079501 9 1 -0.000023754 -0.000029439 -0.000004634 10 1 0.000034794 -0.000032274 0.000026179 11 6 -0.000023413 -0.000012059 -0.000015088 12 1 0.000047620 0.000011596 0.000013509 13 1 -0.000000545 -0.000011091 0.000013206 14 6 0.000037955 -0.000009890 -0.000018291 15 1 0.000004209 -0.000003675 0.000003161 16 1 -0.000003035 0.000009585 0.000006160 17 1 -0.000120295 -0.000003204 -0.000014202 18 1 -0.000014985 -0.000007334 -0.000038836 19 8 -0.000112812 -0.000013570 0.000024341 20 8 0.000037482 -0.000021089 -0.000082254 21 6 -0.000008994 -0.000034792 -0.000014219 22 1 0.000005821 0.000002458 -0.000002336 23 1 -0.000002039 -0.000001491 0.000007251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000312497 RMS 0.000066517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000201345 RMS 0.000024198 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06935 0.00103 0.00206 0.00275 0.00498 Eigenvalues --- 0.00854 0.00921 0.00995 0.01247 0.01393 Eigenvalues --- 0.01580 0.01714 0.01848 0.02206 0.02306 Eigenvalues --- 0.02407 0.02536 0.02705 0.02944 0.03079 Eigenvalues --- 0.03417 0.04014 0.04377 0.04796 0.05111 Eigenvalues --- 0.05202 0.05671 0.06210 0.06794 0.06914 Eigenvalues --- 0.07157 0.07811 0.08522 0.08898 0.09928 Eigenvalues --- 0.10188 0.10386 0.10470 0.12700 0.18970 Eigenvalues --- 0.21192 0.22225 0.22753 0.23879 0.24045 Eigenvalues --- 0.24659 0.25113 0.25171 0.26300 0.26748 Eigenvalues --- 0.26881 0.27493 0.28107 0.28562 0.30750 Eigenvalues --- 0.32259 0.32389 0.35559 0.36496 0.42070 Eigenvalues --- 0.54567 0.54734 0.60993 Eigenvectors required to have negative eigenvalues: R4 R8 D64 D62 A46 1 0.55472 0.45642 -0.19303 0.16806 0.16010 D58 D75 D60 D89 D68 1 -0.15391 0.15263 0.14496 -0.13025 -0.12589 RFO step: Lambda0=2.866193368D-08 Lambda=-9.69195343D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00407112 RMS(Int)= 0.00001745 Iteration 2 RMS(Cart)= 0.00001291 RMS(Int)= 0.00001116 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62235 -0.00005 0.00000 0.00126 0.00126 2.62361 R2 2.66072 -0.00003 0.00000 -0.00038 -0.00037 2.66035 R3 2.05252 -0.00001 0.00000 -0.00019 -0.00019 2.05232 R4 4.07244 -0.00003 0.00000 -0.02522 -0.02523 4.04721 R5 2.05773 0.00002 0.00000 0.00060 0.00060 2.05833 R6 2.85278 0.00001 0.00000 0.00085 0.00086 2.85364 R7 2.62521 -0.00020 0.00000 -0.00140 -0.00140 2.62381 R8 4.02314 0.00008 0.00000 0.02509 0.02507 4.04821 R9 2.05895 -0.00003 0.00000 -0.00065 -0.00065 2.05831 R10 2.85451 -0.00001 0.00000 -0.00076 -0.00077 2.85374 R11 4.44859 0.00005 0.00000 0.01119 0.01119 4.45978 R12 2.05199 0.00000 0.00000 0.00027 0.00027 2.05226 R13 2.64449 -0.00006 0.00000 0.00012 0.00011 2.64460 R14 2.02714 0.00003 0.00000 0.00091 0.00091 2.02805 R15 2.66494 0.00010 0.00000 0.00226 0.00227 2.66721 R16 2.02906 -0.00003 0.00000 -0.00104 -0.00104 2.02801 R17 2.66934 -0.00005 0.00000 -0.00190 -0.00189 2.66744 R18 4.55294 0.00003 0.00000 0.01130 0.01131 4.56425 R19 2.08950 0.00000 0.00000 -0.00018 -0.00019 2.08931 R20 2.09985 0.00000 0.00000 0.00029 0.00029 2.10014 R21 2.91501 -0.00002 0.00000 -0.00002 0.00000 2.91501 R22 4.39612 0.00005 0.00000 0.01446 0.01448 4.41060 R23 2.08958 0.00000 0.00000 -0.00010 -0.00010 2.08949 R24 2.10011 0.00000 0.00000 -0.00011 -0.00011 2.10000 R25 2.74689 -0.00005 0.00000 -0.00102 -0.00103 2.74586 R26 2.74501 0.00001 0.00000 0.00071 0.00070 2.74571 R27 2.07463 0.00000 0.00000 0.00002 0.00002 2.07465 R28 2.07335 0.00000 0.00000 -0.00004 -0.00004 2.07331 A1 2.06092 0.00000 0.00000 -0.00054 -0.00053 2.06039 A2 2.10995 0.00000 0.00000 -0.00020 -0.00020 2.10974 A3 2.09641 0.00001 0.00000 0.00054 0.00054 2.09695 A4 1.69708 0.00000 0.00000 0.00455 0.00456 1.70165 A5 2.09784 0.00001 0.00000 -0.00142 -0.00144 2.09640 A6 2.09631 -0.00002 0.00000 -0.00123 -0.00125 2.09506 A7 1.71250 0.00000 0.00000 0.00040 0.00040 1.71290 A8 1.65798 0.00003 0.00000 0.00414 0.00413 1.66211 A9 2.01674 -0.00001 0.00000 -0.00103 -0.00103 2.01570 A10 1.70774 0.00000 0.00000 -0.00599 -0.00597 1.70176 A11 2.09517 0.00000 0.00000 0.00153 0.00152 2.09669 A12 2.09297 0.00001 0.00000 0.00080 0.00078 2.09376 A13 2.17177 -0.00002 0.00000 -0.00762 -0.00761 2.16416 A14 1.71206 -0.00001 0.00000 -0.00018 -0.00018 1.71188 A15 1.66578 -0.00001 0.00000 -0.00206 -0.00207 1.66371 A16 2.01525 0.00000 0.00000 0.00119 0.00118 2.01643 A17 1.49488 0.00000 0.00000 -0.00070 -0.00071 1.49417 A18 2.05951 0.00003 0.00000 0.00069 0.00070 2.06021 A19 2.09750 -0.00002 0.00000 -0.00041 -0.00042 2.09709 A20 2.10988 -0.00002 0.00000 -0.00001 -0.00002 2.10986 A21 1.87872 0.00000 0.00000 0.00370 0.00368 1.88240 A22 1.52528 0.00000 0.00000 0.00783 0.00786 1.53314 A23 1.77770 0.00003 0.00000 0.00311 0.00312 1.78081 A24 2.30334 0.00000 0.00000 -0.00371 -0.00378 2.29956 A25 1.90753 0.00000 0.00000 -0.00148 -0.00150 1.90603 A26 1.94947 -0.00001 0.00000 -0.00279 -0.00284 1.94663 A27 1.88637 -0.00001 0.00000 -0.00369 -0.00368 1.88268 A28 1.77893 0.00002 0.00000 0.00008 0.00008 1.77901 A29 2.29582 0.00004 0.00000 0.00333 0.00328 2.29911 A30 1.90495 0.00000 0.00000 0.00121 0.00120 1.90616 A31 1.94635 -0.00003 0.00000 0.00107 0.00105 1.94741 A32 1.93871 0.00000 0.00000 0.00042 0.00040 1.93911 A33 1.87893 -0.00001 0.00000 -0.00041 -0.00040 1.87853 A34 1.96863 0.00001 0.00000 0.00021 0.00022 1.96885 A35 1.83888 0.00001 0.00000 -0.00046 -0.00046 1.83842 A36 1.92682 0.00000 0.00000 0.00086 0.00088 1.92770 A37 1.90639 0.00000 0.00000 -0.00073 -0.00074 1.90565 A38 1.69742 0.00000 0.00000 -0.00333 -0.00334 1.69408 A39 1.96921 -0.00003 0.00000 -0.00026 -0.00025 1.96895 A40 1.93869 0.00000 0.00000 0.00019 0.00018 1.93887 A41 1.87894 0.00002 0.00000 -0.00007 -0.00007 1.87887 A42 1.92697 0.00002 0.00000 0.00015 0.00016 1.92713 A43 1.90615 -0.00001 0.00000 -0.00016 -0.00016 1.90598 A44 1.83833 0.00000 0.00000 0.00016 0.00016 1.83850 A45 0.96377 -0.00001 0.00000 -0.00308 -0.00309 0.96068 A46 1.45750 0.00001 0.00000 0.00629 0.00629 1.46379 A47 1.77550 0.00000 0.00000 0.00499 0.00498 1.78048 A48 1.11232 -0.00002 0.00000 -0.00457 -0.00457 1.10775 A49 1.86986 -0.00001 0.00000 0.00008 0.00009 1.86995 A50 1.86967 0.00004 0.00000 0.00012 0.00012 1.86979 A51 1.85884 -0.00002 0.00000 -0.00016 -0.00017 1.85867 A52 1.89658 0.00000 0.00000 0.00077 0.00078 1.89735 A53 1.88596 0.00001 0.00000 0.00018 0.00018 1.88614 A54 1.89825 0.00000 0.00000 -0.00080 -0.00080 1.89745 A55 1.88614 0.00001 0.00000 0.00004 0.00004 1.88619 A56 2.03081 0.00000 0.00000 -0.00005 -0.00005 2.03077 D1 -1.13339 -0.00002 0.00000 -0.00281 -0.00281 -1.13621 D2 -2.94511 -0.00002 0.00000 -0.00577 -0.00577 -2.95088 D3 0.61340 0.00001 0.00000 0.00456 0.00456 0.61796 D4 1.81773 -0.00001 0.00000 -0.00393 -0.00393 1.81380 D5 0.00601 -0.00001 0.00000 -0.00688 -0.00688 -0.00087 D6 -2.71866 0.00002 0.00000 0.00345 0.00344 -2.71522 D7 0.00452 0.00000 0.00000 -0.00597 -0.00597 -0.00146 D8 2.95487 0.00000 0.00000 -0.00440 -0.00440 2.95046 D9 -2.94814 -0.00001 0.00000 -0.00478 -0.00478 -2.95292 D10 0.00221 -0.00001 0.00000 -0.00321 -0.00322 -0.00100 D11 1.00147 -0.00001 0.00000 0.00007 0.00007 1.00155 D12 -2.95217 -0.00002 0.00000 0.00005 0.00006 -2.95211 D13 -1.00390 -0.00003 0.00000 -0.00107 -0.00106 -1.00496 D14 3.13118 0.00000 0.00000 -0.00018 -0.00018 3.13099 D15 -0.82247 0.00000 0.00000 -0.00020 -0.00019 -0.82266 D16 1.12581 -0.00001 0.00000 -0.00132 -0.00132 1.12449 D17 -1.11467 0.00000 0.00000 -0.00032 -0.00033 -1.11499 D18 1.21487 -0.00001 0.00000 -0.00034 -0.00034 1.21454 D19 -3.12004 -0.00001 0.00000 -0.00146 -0.00146 -3.12150 D20 -0.58272 0.00000 0.00000 -0.00131 -0.00130 -0.58402 D21 -2.75722 -0.00001 0.00000 -0.00146 -0.00146 -2.75868 D22 1.52173 -0.00001 0.00000 -0.00171 -0.00171 1.52002 D23 1.18620 0.00001 0.00000 0.00630 0.00631 1.19252 D24 -0.98829 0.00000 0.00000 0.00615 0.00616 -0.98213 D25 -2.99253 0.00000 0.00000 0.00590 0.00591 -2.98662 D26 2.95725 0.00002 0.00000 0.00865 0.00866 2.96591 D27 0.78276 0.00002 0.00000 0.00850 0.00850 0.79126 D28 -1.22148 0.00001 0.00000 0.00825 0.00825 -1.21323 D29 1.13897 -0.00001 0.00000 -0.00196 -0.00197 1.13701 D30 -1.80996 -0.00001 0.00000 -0.00350 -0.00350 -1.81346 D31 2.95614 -0.00003 0.00000 -0.00551 -0.00552 2.95063 D32 0.00721 -0.00002 0.00000 -0.00705 -0.00705 0.00016 D33 -0.62274 -0.00001 0.00000 0.00394 0.00394 -0.61880 D34 2.71151 0.00000 0.00000 0.00240 0.00241 2.71392 D35 1.24063 -0.00001 0.00000 -0.00251 -0.00251 1.23812 D36 -1.70830 0.00000 0.00000 -0.00405 -0.00405 -1.71235 D37 -0.99714 0.00001 0.00000 -0.00039 -0.00039 -0.99753 D38 1.00883 0.00001 0.00000 -0.00042 -0.00042 1.00842 D39 -3.12664 0.00001 0.00000 -0.00041 -0.00042 -3.12705 D40 -1.12066 0.00001 0.00000 -0.00044 -0.00045 -1.12111 D41 1.11921 0.00002 0.00000 -0.00118 -0.00117 1.11804 D42 3.12518 0.00002 0.00000 -0.00121 -0.00120 3.12398 D43 2.76748 0.00000 0.00000 0.00084 0.00085 2.76833 D44 -1.51081 0.00000 0.00000 0.00028 0.00028 -1.51053 D45 0.59360 0.00000 0.00000 -0.00079 -0.00079 0.59281 D46 0.98200 0.00000 0.00000 0.00895 0.00896 0.99095 D47 2.98689 0.00000 0.00000 0.00839 0.00838 2.99528 D48 -1.19189 0.00000 0.00000 0.00732 0.00732 -1.18457 D49 -0.79222 0.00002 0.00000 0.00996 0.00997 -0.78224 D50 1.21268 0.00002 0.00000 0.00940 0.00940 1.22208 D51 -2.96610 0.00001 0.00000 0.00833 0.00834 -2.95777 D52 0.54000 0.00001 0.00000 0.01020 0.01021 0.55021 D53 2.54489 0.00001 0.00000 0.00964 0.00964 2.55453 D54 -1.63389 0.00001 0.00000 0.00858 0.00857 -1.62531 D55 -2.43966 -0.00001 0.00000 -0.00221 -0.00221 -2.44187 D56 -0.28131 -0.00001 0.00000 -0.00451 -0.00451 -0.28581 D57 -0.00272 -0.00001 0.00000 0.00032 0.00031 -0.00241 D58 1.81572 -0.00002 0.00000 -0.00994 -0.00996 1.80576 D59 -1.92410 -0.00003 0.00000 0.00146 0.00145 -1.92265 D60 -1.79723 -0.00001 0.00000 -0.01271 -0.01269 -1.80992 D61 0.02120 -0.00001 0.00000 -0.02297 -0.02296 -0.00176 D62 2.56457 -0.00002 0.00000 -0.01157 -0.01155 2.55302 D63 1.91470 0.00002 0.00000 0.00503 0.00502 1.91972 D64 -2.55005 0.00002 0.00000 -0.00523 -0.00525 -2.55530 D65 -0.00668 0.00001 0.00000 0.00616 0.00615 -0.00052 D66 1.89356 0.00001 0.00000 -0.00082 -0.00083 1.89273 D67 -0.09049 -0.00001 0.00000 -0.00589 -0.00588 -0.09637 D68 -2.78534 0.00001 0.00000 0.00843 0.00843 -2.77692 D69 -2.30634 0.00002 0.00000 0.01090 0.01091 -2.29542 D70 -1.23456 0.00001 0.00000 0.00677 0.00680 -1.22775 D71 1.44406 0.00003 0.00000 -0.00075 -0.00076 1.44330 D72 2.51584 0.00001 0.00000 -0.00488 -0.00487 2.51097 D73 -1.89112 0.00000 0.00000 -0.00029 -0.00029 -1.89141 D74 0.10114 -0.00001 0.00000 -0.00394 -0.00394 0.09720 D75 2.77248 0.00001 0.00000 0.00584 0.00583 2.77831 D76 -0.55032 -0.00001 0.00000 -0.00968 -0.00967 -0.55999 D77 -2.58001 0.00000 0.00000 -0.00914 -0.00913 -2.58914 D78 1.64701 -0.00001 0.00000 -0.00845 -0.00844 1.63857 D79 -0.00580 0.00002 0.00000 -0.00012 -0.00012 -0.00592 D80 2.17509 0.00001 0.00000 0.00005 0.00005 2.17514 D81 -2.09463 0.00001 0.00000 0.00024 0.00024 -2.09439 D82 -2.18617 0.00001 0.00000 -0.00150 -0.00149 -2.18766 D83 -0.00529 0.00000 0.00000 -0.00133 -0.00132 -0.00661 D84 2.00819 0.00001 0.00000 -0.00114 -0.00113 2.00706 D85 2.08282 0.00000 0.00000 -0.00100 -0.00100 2.08182 D86 -2.01948 0.00000 0.00000 -0.00083 -0.00083 -2.02031 D87 -0.00601 0.00000 0.00000 -0.00064 -0.00064 -0.00664 D88 0.39111 0.00001 0.00000 0.00617 0.00616 0.39727 D89 -0.43734 -0.00001 0.00000 0.00326 0.00327 -0.43407 D90 0.90012 0.00000 0.00000 0.00629 0.00628 0.90640 D91 0.14960 0.00000 0.00000 0.00335 0.00335 0.15296 D92 -1.89263 0.00001 0.00000 0.00398 0.00398 -1.88864 D93 2.17247 0.00000 0.00000 0.00340 0.00340 2.17588 D94 -0.15354 0.00000 0.00000 0.00030 0.00029 -0.15325 D95 1.88758 -0.00001 0.00000 0.00071 0.00071 1.88829 D96 -2.17629 0.00000 0.00000 0.00015 0.00015 -2.17614 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.015088 0.001800 NO RMS Displacement 0.004071 0.001200 NO Predicted change in Energy=-4.856969D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.047814 -0.152000 0.013300 2 6 0 -1.645593 -0.771648 -1.162196 3 6 0 -1.679849 1.940775 -1.096851 4 6 0 -2.066497 1.255269 0.047005 5 1 0 -2.504858 -0.722928 0.816194 6 1 0 -2.538788 1.774894 0.875466 7 6 0 -3.263827 -0.105722 -2.396984 8 6 0 -3.280070 1.293291 -2.365378 9 1 0 -1.847916 3.014165 -1.174071 10 1 0 -1.785293 -1.844284 -1.290037 11 6 0 -0.577472 1.390077 -1.969774 12 1 0 -0.636698 1.802965 -2.993690 13 1 0 0.389484 1.755005 -1.561219 14 6 0 -0.560945 -0.151850 -2.010566 15 1 0 -0.618750 -0.510715 -3.054820 16 1 0 0.416287 -0.517196 -1.627861 17 1 0 -2.958287 2.027691 -3.078698 18 1 0 -2.926868 -0.799884 -3.142871 19 8 0 -4.387851 -0.599007 -1.700299 20 8 0 -4.415292 1.728616 -1.648277 21 6 0 -5.058383 0.544387 -1.104998 22 1 0 -4.895986 0.521989 -0.019447 23 1 0 -6.102660 0.539576 -1.441445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388357 0.000000 3 C 2.397403 2.713427 0.000000 4 C 1.407797 2.397440 1.388461 0.000000 5 H 1.086042 2.157484 3.381671 2.167274 0.000000 6 H 2.167327 3.381529 2.157621 1.086009 2.498755 7 C 2.700055 2.141690 2.896115 3.042856 3.358792 8 C 3.043916 2.895364 2.142219 2.700702 3.845581 9 H 3.387390 3.791234 1.089209 2.152329 4.284693 10 H 2.152075 1.089223 3.791452 3.387327 2.492272 11 C 2.910754 2.542857 1.510132 2.510532 3.992647 12 H 3.854234 3.316756 2.169136 3.404427 4.938155 13 H 3.472203 3.268751 2.128917 2.977913 4.491042 14 C 2.511336 1.510080 2.542814 2.912090 3.477859 15 H 3.403566 2.168990 3.312005 3.851751 4.311286 16 H 2.983047 2.129070 3.273742 3.480091 3.814292 17 H 3.891075 3.637642 2.360016 3.340949 4.789748 18 H 3.339746 2.359139 3.640394 3.890913 3.982237 19 O 2.934623 2.799882 3.761371 3.446751 3.145434 20 O 3.450001 3.762822 2.798523 2.935111 3.966540 21 C 3.286194 3.658190 3.655743 3.283876 3.437667 22 H 2.927016 3.680275 3.676587 2.923717 2.822341 23 H 4.363065 4.654324 4.652242 4.360998 4.431143 6 7 8 9 10 6 H 0.000000 7 C 3.843348 0.000000 8 C 3.359243 1.399464 0.000000 9 H 2.492730 3.637859 2.536077 0.000000 10 H 4.284344 2.536531 3.638006 4.860236 0.000000 11 C 3.477102 3.104259 2.733112 2.210166 3.518801 12 H 4.311508 3.301658 2.764409 2.499013 4.186183 13 H 3.809541 4.184195 3.784901 2.596406 4.214033 14 C 3.994169 2.730753 3.099671 3.518475 2.209643 15 H 4.935352 2.755576 3.288219 4.180053 2.500738 16 H 4.500310 3.782076 4.181489 4.219367 2.592728 17 H 3.984382 2.260429 1.073179 2.415297 4.423507 18 H 4.788228 1.073196 2.260670 4.425752 2.413910 19 O 3.960935 1.411428 2.291353 4.447831 2.914162 20 O 3.145265 2.291556 1.411550 2.910143 4.450937 21 C 3.432892 2.304843 2.304737 4.051133 4.056243 22 H 2.815497 2.951380 2.951183 4.103027 4.109752 23 H 4.426655 3.064056 3.064107 4.929293 4.934103 11 12 13 14 15 11 C 0.000000 12 H 1.105616 0.000000 13 H 1.111348 1.762760 0.000000 14 C 1.542555 2.189423 2.177458 0.000000 15 H 2.189072 2.314557 2.894973 1.105709 0.000000 16 H 2.177649 2.890919 2.273337 1.111271 1.762826 17 H 2.702692 2.333989 3.685739 3.411532 3.452174 18 H 3.419320 3.470152 4.475184 2.701788 2.327828 19 O 4.306746 4.638262 5.327630 3.865414 4.006076 20 O 3.866114 4.011663 4.805637 4.303881 4.626737 21 C 4.641292 4.970158 5.599374 4.640231 4.962397 22 H 4.817356 5.350566 5.642125 4.817800 5.345532 23 H 5.615175 5.820855 6.606023 5.613606 5.812001 16 17 18 19 20 16 H 0.000000 17 H 4.468683 0.000000 18 H 3.681285 2.828477 0.000000 19 O 4.805381 3.292898 2.062968 0.000000 20 O 5.328062 2.063593 3.292800 2.328365 0.000000 21 C 5.601103 3.241309 3.240887 1.453047 1.452968 22 H 5.646871 3.921840 3.921805 2.083290 2.083290 23 H 6.606678 3.844758 3.843781 2.074595 2.074561 21 22 23 21 C 0.000000 22 H 1.097859 0.000000 23 H 1.097148 1.865060 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 0.601448 -0.704613 1.452073 2 6 0 0.991855 -1.356739 0.290243 3 6 0 0.990187 1.356687 0.291269 4 6 0 0.599671 0.703183 1.452411 5 1 0 0.140633 -1.250816 2.269874 6 1 0 0.136710 1.247936 2.269924 7 6 0 -0.622928 -0.700887 -0.954415 8 6 0 -0.622370 0.698575 -0.955988 9 1 0 0.834643 2.429886 0.189159 10 1 0 0.838899 -2.430349 0.188396 11 6 0 2.082649 0.772251 -0.572132 12 1 0 2.024523 1.161431 -1.605354 13 1 0 3.055408 1.135124 -0.175701 14 6 0 2.080637 -0.770296 -0.576349 15 1 0 2.014654 -1.153096 -1.611580 16 1 0 3.054867 -1.138177 -0.188453 17 1 0 -0.294523 1.411942 -1.687656 18 1 0 -0.297061 -1.416533 -1.684765 19 8 0 -1.750142 -1.163984 -0.242333 20 8 0 -1.749633 1.164379 -0.245511 21 6 0 -2.404763 0.001170 0.327957 22 1 0 -2.238588 0.002566 1.413166 23 1 0 -3.450274 0.000926 -0.004672 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9538339 1.0810162 0.9938304 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 382.1229647692 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: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\endo rerun\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004567 -0.000063 0.001966 Ang= 0.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.615290392955E-02 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 0.9998 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 -0.000020911 -0.000016681 0.000087352 2 6 -0.000100152 -0.000004238 -0.000101582 3 6 -0.000095373 -0.000070011 -0.000041847 4 6 0.000017781 0.000075138 0.000011313 5 1 0.000003815 -0.000000496 0.000001755 6 1 0.000002718 -0.000000966 0.000005031 7 6 0.000005722 0.000000676 -0.000016169 8 6 0.000079499 0.000023230 0.000036840 9 1 0.000016044 -0.000011277 -0.000003576 10 1 -0.000012532 -0.000013134 -0.000002797 11 6 -0.000044338 0.000035331 0.000034520 12 1 -0.000036767 -0.000039218 -0.000021825 13 1 -0.000011478 0.000025273 -0.000003572 14 6 0.000022608 0.000017171 -0.000006116 15 1 0.000002988 -0.000004531 -0.000001320 16 1 0.000004846 -0.000000022 0.000000158 17 1 0.000017235 0.000028815 0.000005281 18 1 0.000049210 -0.000007521 -0.000035997 19 8 0.000000267 -0.000044858 0.000052316 20 8 0.000090263 0.000029753 -0.000027086 21 6 0.000011992 -0.000022496 0.000024691 22 1 -0.000003352 -0.000001806 0.000006788 23 1 -0.000000085 0.000001869 -0.000004156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101582 RMS 0.000036134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100145 RMS 0.000018675 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06868 0.00140 0.00193 0.00275 0.00498 Eigenvalues --- 0.00845 0.00921 0.00994 0.01263 0.01390 Eigenvalues --- 0.01573 0.01720 0.01846 0.02210 0.02308 Eigenvalues --- 0.02410 0.02556 0.02712 0.02953 0.03080 Eigenvalues --- 0.03414 0.04012 0.04378 0.04793 0.05111 Eigenvalues --- 0.05205 0.05671 0.06224 0.06793 0.06914 Eigenvalues --- 0.07159 0.07812 0.08522 0.08897 0.09927 Eigenvalues --- 0.10191 0.10387 0.10470 0.12699 0.18971 Eigenvalues --- 0.21198 0.22226 0.22754 0.23879 0.24046 Eigenvalues --- 0.24663 0.25113 0.25171 0.26301 0.26748 Eigenvalues --- 0.26881 0.27493 0.28107 0.28564 0.30751 Eigenvalues --- 0.32252 0.32391 0.35560 0.36503 0.42076 Eigenvalues --- 0.54566 0.54726 0.60991 Eigenvectors required to have negative eigenvalues: R4 R8 D64 D62 A46 1 0.56190 0.44974 -0.19062 0.16990 0.15857 D58 D75 D60 D89 D68 1 -0.15131 0.15048 0.14810 -0.13120 -0.12820 RFO step: Lambda0=1.272255614D-07 Lambda=-1.70426362D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00175201 RMS(Int)= 0.00000246 Iteration 2 RMS(Cart)= 0.00000270 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62361 0.00008 0.00000 -0.00008 -0.00008 2.62354 R2 2.66035 0.00004 0.00000 0.00031 0.00031 2.66066 R3 2.05232 0.00000 0.00000 -0.00003 -0.00003 2.05229 R4 4.04721 -0.00010 0.00000 0.00153 0.00153 4.04873 R5 2.05833 0.00001 0.00000 -0.00003 -0.00003 2.05830 R6 2.85364 0.00002 0.00000 -0.00007 -0.00007 2.85357 R7 2.62381 0.00000 0.00000 -0.00007 -0.00007 2.62374 R8 4.04821 -0.00006 0.00000 -0.00132 -0.00132 4.04689 R9 2.05831 -0.00001 0.00000 0.00003 0.00003 2.05834 R10 2.85374 -0.00003 0.00000 -0.00004 -0.00004 2.85370 R11 4.45978 -0.00001 0.00000 0.00070 0.00070 4.46049 R12 2.05226 0.00000 0.00000 -0.00002 -0.00002 2.05224 R13 2.64460 0.00001 0.00000 -0.00015 -0.00015 2.64445 R14 2.02805 0.00005 0.00000 0.00003 0.00003 2.02808 R15 2.66721 0.00002 0.00000 -0.00014 -0.00014 2.66707 R16 2.02801 0.00000 0.00000 0.00016 0.00016 2.02817 R17 2.66744 -0.00007 0.00000 -0.00004 -0.00004 2.66740 R18 4.56425 -0.00001 0.00000 0.00048 0.00048 4.56473 R19 2.08931 0.00000 0.00000 0.00006 0.00006 2.08938 R20 2.10014 0.00000 0.00000 -0.00007 -0.00007 2.10007 R21 2.91501 0.00000 0.00000 0.00001 0.00001 2.91502 R22 4.41060 -0.00005 0.00000 -0.00572 -0.00572 4.40488 R23 2.08949 0.00000 0.00000 -0.00001 -0.00001 2.08948 R24 2.10000 0.00000 0.00000 0.00003 0.00003 2.10003 R25 2.74586 0.00001 0.00000 0.00012 0.00012 2.74598 R26 2.74571 0.00005 0.00000 0.00013 0.00013 2.74584 R27 2.07465 0.00001 0.00000 0.00000 0.00000 2.07465 R28 2.07331 0.00000 0.00000 0.00000 0.00000 2.07331 A1 2.06039 -0.00002 0.00000 -0.00008 -0.00008 2.06031 A2 2.10974 0.00001 0.00000 0.00013 0.00013 2.10987 A3 2.09695 0.00001 0.00000 -0.00003 -0.00003 2.09692 A4 1.70165 0.00002 0.00000 0.00050 0.00050 1.70215 A5 2.09640 0.00000 0.00000 0.00015 0.00015 2.09655 A6 2.09506 -0.00001 0.00000 -0.00035 -0.00035 2.09471 A7 1.71290 0.00000 0.00000 -0.00072 -0.00072 1.71218 A8 1.66211 -0.00001 0.00000 -0.00018 -0.00018 1.66194 A9 2.01570 0.00001 0.00000 0.00034 0.00034 2.01605 A10 1.70176 0.00002 0.00000 0.00089 0.00089 1.70265 A11 2.09669 -0.00001 0.00000 -0.00018 -0.00018 2.09650 A12 2.09376 0.00002 0.00000 0.00040 0.00040 2.09416 A13 2.16416 0.00001 0.00000 0.00072 0.00072 2.16488 A14 1.71188 0.00001 0.00000 0.00045 0.00045 1.71233 A15 1.66371 -0.00002 0.00000 -0.00109 -0.00109 1.66262 A16 2.01643 -0.00001 0.00000 -0.00034 -0.00034 2.01609 A17 1.49417 -0.00001 0.00000 -0.00053 -0.00053 1.49364 A18 2.06021 0.00000 0.00000 -0.00006 -0.00006 2.06015 A19 2.09709 0.00000 0.00000 -0.00004 -0.00004 2.09705 A20 2.10986 0.00001 0.00000 0.00008 0.00008 2.10994 A21 1.88240 0.00001 0.00000 -0.00014 -0.00014 1.88226 A22 1.53314 0.00001 0.00000 0.00005 0.00006 1.53320 A23 1.78081 -0.00005 0.00000 -0.00231 -0.00231 1.77850 A24 2.29956 -0.00002 0.00000 0.00000 0.00000 2.29956 A25 1.90603 0.00001 0.00000 0.00027 0.00027 1.90630 A26 1.94663 0.00001 0.00000 0.00088 0.00088 1.94751 A27 1.88268 0.00000 0.00000 0.00015 0.00014 1.88283 A28 1.77901 -0.00004 0.00000 -0.00072 -0.00072 1.77829 A29 2.29911 0.00000 0.00000 -0.00013 -0.00013 2.29897 A30 1.90616 0.00001 0.00000 -0.00007 -0.00007 1.90608 A31 1.94741 -0.00002 0.00000 -0.00012 -0.00012 1.94729 A32 1.93911 0.00002 0.00000 -0.00002 -0.00003 1.93908 A33 1.87853 -0.00002 0.00000 0.00008 0.00008 1.87861 A34 1.96885 0.00001 0.00000 0.00006 0.00006 1.96891 A35 1.83842 0.00000 0.00000 0.00006 0.00006 1.83848 A36 1.92770 -0.00002 0.00000 -0.00044 -0.00044 1.92727 A37 1.90565 0.00001 0.00000 0.00029 0.00029 1.90594 A38 1.69408 -0.00001 0.00000 0.00248 0.00248 1.69656 A39 1.96895 0.00000 0.00000 -0.00007 -0.00007 1.96888 A40 1.93887 0.00000 0.00000 0.00007 0.00007 1.93894 A41 1.87887 0.00000 0.00000 -0.00008 -0.00008 1.87879 A42 1.92713 0.00000 0.00000 -0.00002 -0.00001 1.92711 A43 1.90598 0.00000 0.00000 0.00010 0.00010 1.90609 A44 1.83850 0.00000 0.00000 0.00000 0.00000 1.83849 A45 0.96068 0.00001 0.00000 0.00057 0.00057 0.96125 A46 1.46379 -0.00001 0.00000 -0.00046 -0.00046 1.46333 A47 1.78048 -0.00003 0.00000 -0.00221 -0.00221 1.77827 A48 1.10775 0.00000 0.00000 0.00106 0.00106 1.10881 A49 1.86995 -0.00004 0.00000 -0.00018 -0.00018 1.86977 A50 1.86979 0.00000 0.00000 -0.00003 -0.00003 1.86975 A51 1.85867 0.00001 0.00000 0.00005 0.00005 1.85873 A52 1.89735 0.00000 0.00000 0.00000 0.00000 1.89735 A53 1.88614 -0.00001 0.00000 -0.00004 -0.00004 1.88610 A54 1.89745 0.00000 0.00000 0.00004 0.00004 1.89748 A55 1.88619 -0.00001 0.00000 -0.00007 -0.00007 1.88612 A56 2.03077 0.00000 0.00000 0.00002 0.00002 2.03078 D1 -1.13621 0.00001 0.00000 0.00013 0.00013 -1.13607 D2 -2.95088 0.00000 0.00000 0.00063 0.00063 -2.95025 D3 0.61796 0.00000 0.00000 0.00015 0.00015 0.61811 D4 1.81380 0.00001 0.00000 0.00021 0.00021 1.81401 D5 -0.00087 0.00000 0.00000 0.00070 0.00070 -0.00017 D6 -2.71522 0.00000 0.00000 0.00023 0.00022 -2.71499 D7 -0.00146 0.00000 0.00000 0.00138 0.00138 -0.00007 D8 2.95046 0.00000 0.00000 0.00128 0.00128 2.95174 D9 -2.95292 0.00000 0.00000 0.00129 0.00129 -2.95163 D10 -0.00100 0.00000 0.00000 0.00118 0.00118 0.00018 D11 1.00155 0.00000 0.00000 -0.00160 -0.00160 0.99994 D12 -2.95211 -0.00002 0.00000 -0.00162 -0.00162 -2.95373 D13 -1.00496 0.00000 0.00000 -0.00081 -0.00081 -1.00577 D14 3.13099 0.00000 0.00000 -0.00150 -0.00150 3.12950 D15 -0.82266 -0.00001 0.00000 -0.00151 -0.00151 -0.82417 D16 1.12449 0.00000 0.00000 -0.00070 -0.00070 1.12379 D17 -1.11499 0.00000 0.00000 -0.00131 -0.00130 -1.11630 D18 1.21454 -0.00001 0.00000 -0.00132 -0.00132 1.21322 D19 -3.12150 0.00001 0.00000 -0.00051 -0.00051 -3.12201 D20 -0.58402 -0.00001 0.00000 -0.00311 -0.00311 -0.58713 D21 -2.75868 -0.00001 0.00000 -0.00309 -0.00309 -2.76177 D22 1.52002 -0.00001 0.00000 -0.00308 -0.00308 1.51694 D23 1.19252 0.00000 0.00000 -0.00270 -0.00270 1.18982 D24 -0.98213 0.00000 0.00000 -0.00268 -0.00268 -0.98481 D25 -2.98662 0.00000 0.00000 -0.00267 -0.00267 -2.98929 D26 2.96591 -0.00001 0.00000 -0.00353 -0.00353 2.96238 D27 0.79126 0.00000 0.00000 -0.00351 -0.00351 0.78775 D28 -1.21323 0.00000 0.00000 -0.00350 -0.00350 -1.21673 D29 1.13701 -0.00002 0.00000 -0.00072 -0.00072 1.13629 D30 -1.81346 -0.00001 0.00000 -0.00059 -0.00059 -1.81406 D31 2.95063 0.00000 0.00000 0.00033 0.00033 2.95096 D32 0.00016 0.00001 0.00000 0.00045 0.00045 0.00061 D33 -0.61880 -0.00001 0.00000 -0.00007 -0.00007 -0.61887 D34 2.71392 -0.00001 0.00000 0.00005 0.00005 2.71397 D35 1.23812 0.00000 0.00000 0.00009 0.00009 1.23821 D36 -1.71235 0.00000 0.00000 0.00021 0.00021 -1.71213 D37 -0.99753 -0.00001 0.00000 -0.00111 -0.00111 -0.99864 D38 1.00842 -0.00002 0.00000 -0.00146 -0.00146 1.00695 D39 -3.12705 -0.00001 0.00000 -0.00125 -0.00125 -3.12831 D40 -1.12111 -0.00002 0.00000 -0.00161 -0.00161 -1.12272 D41 1.11804 0.00000 0.00000 -0.00076 -0.00076 1.11728 D42 3.12398 0.00000 0.00000 -0.00111 -0.00111 3.12287 D43 2.76833 0.00000 0.00000 -0.00342 -0.00342 2.76491 D44 -1.51053 0.00000 0.00000 -0.00331 -0.00331 -1.51384 D45 0.59281 0.00001 0.00000 -0.00286 -0.00286 0.58994 D46 0.99095 -0.00001 0.00000 -0.00389 -0.00389 0.98707 D47 2.99528 -0.00001 0.00000 -0.00378 -0.00378 2.99150 D48 -1.18457 0.00000 0.00000 -0.00333 -0.00333 -1.18790 D49 -0.78224 -0.00001 0.00000 -0.00378 -0.00377 -0.78602 D50 1.22208 -0.00001 0.00000 -0.00367 -0.00367 1.21841 D51 -2.95777 0.00000 0.00000 -0.00322 -0.00322 -2.96099 D52 0.55021 -0.00001 0.00000 -0.00407 -0.00407 0.54614 D53 2.55453 -0.00001 0.00000 -0.00397 -0.00397 2.55057 D54 -1.62531 0.00000 0.00000 -0.00352 -0.00352 -1.62883 D55 -2.44187 -0.00001 0.00000 0.00132 0.00132 -2.44055 D56 -0.28581 0.00000 0.00000 0.00168 0.00168 -0.28414 D57 -0.00241 0.00000 0.00000 0.00163 0.00163 -0.00077 D58 1.80576 0.00004 0.00000 0.00313 0.00313 1.80889 D59 -1.92265 0.00004 0.00000 0.00243 0.00243 -1.92021 D60 -1.80992 -0.00001 0.00000 0.00170 0.00170 -1.80823 D61 -0.00176 0.00002 0.00000 0.00320 0.00320 0.00144 D62 2.55302 0.00002 0.00000 0.00250 0.00250 2.55552 D63 1.91972 -0.00005 0.00000 -0.00098 -0.00098 1.91874 D64 -2.55530 -0.00001 0.00000 0.00052 0.00052 -2.55478 D65 -0.00052 -0.00001 0.00000 -0.00018 -0.00018 -0.00071 D66 1.89273 0.00000 0.00000 -0.00087 -0.00087 1.89186 D67 -0.09637 0.00000 0.00000 0.00028 0.00028 -0.09609 D68 -2.77692 -0.00001 0.00000 -0.00154 -0.00154 -2.77846 D69 -2.29542 -0.00002 0.00000 -0.00056 -0.00056 -2.29598 D70 -1.22775 -0.00001 0.00000 0.00095 0.00095 -1.22681 D71 1.44330 -0.00002 0.00000 0.00015 0.00015 1.44345 D72 2.51097 -0.00002 0.00000 0.00165 0.00165 2.51262 D73 -1.89141 0.00002 0.00000 0.00022 0.00022 -1.89120 D74 0.09720 0.00001 0.00000 0.00001 0.00001 0.09721 D75 2.77831 0.00001 0.00000 -0.00055 -0.00055 2.77776 D76 -0.55999 0.00001 0.00000 0.00308 0.00309 -0.55690 D77 -2.58914 0.00002 0.00000 0.00297 0.00297 -2.58617 D78 1.63857 0.00002 0.00000 0.00282 0.00282 1.64139 D79 -0.00592 0.00001 0.00000 0.00412 0.00412 -0.00180 D80 2.17514 0.00001 0.00000 0.00415 0.00415 2.17928 D81 -2.09439 0.00000 0.00000 0.00420 0.00420 -2.09019 D82 -2.18766 0.00000 0.00000 0.00445 0.00445 -2.18321 D83 -0.00661 -0.00001 0.00000 0.00447 0.00447 -0.00213 D84 2.00706 -0.00001 0.00000 0.00452 0.00452 2.01158 D85 2.08182 0.00000 0.00000 0.00446 0.00446 2.08628 D86 -2.02031 0.00000 0.00000 0.00448 0.00448 -2.01582 D87 -0.00664 0.00000 0.00000 0.00453 0.00453 -0.00211 D88 0.39727 -0.00001 0.00000 -0.00230 -0.00230 0.39497 D89 -0.43407 -0.00001 0.00000 -0.00387 -0.00387 -0.43794 D90 0.90640 -0.00001 0.00000 -0.00281 -0.00281 0.90359 D91 0.15296 0.00000 0.00000 -0.00028 -0.00028 0.15268 D92 -1.88864 -0.00001 0.00000 -0.00035 -0.00035 -1.88899 D93 2.17588 0.00000 0.00000 -0.00035 -0.00035 2.17553 D94 -0.15325 -0.00001 0.00000 0.00016 0.00016 -0.15309 D95 1.88829 0.00000 0.00000 0.00020 0.00020 1.88849 D96 -2.17614 0.00000 0.00000 0.00020 0.00020 -2.17593 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.008097 0.001800 NO RMS Displacement 0.001752 0.001200 NO Predicted change in Energy=-7.885142D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.048934 -0.152166 0.013433 2 6 0 -1.646525 -0.771852 -1.161929 3 6 0 -1.680106 1.940535 -1.096713 4 6 0 -2.066435 1.255276 0.047357 5 1 0 -2.506881 -0.722792 0.816005 6 1 0 -2.537748 1.775129 0.876217 7 6 0 -3.263492 -0.104342 -2.398920 8 6 0 -3.279779 1.294547 -2.365512 9 1 0 -1.847131 3.014142 -1.173406 10 1 0 -1.787501 -1.844216 -1.290490 11 6 0 -0.578885 1.389508 -1.970852 12 1 0 -0.640961 1.800130 -2.995546 13 1 0 0.388466 1.756527 -1.565221 14 6 0 -0.560696 -0.152473 -2.009031 15 1 0 -0.615883 -0.513122 -3.052806 16 1 0 0.416043 -0.516295 -1.623577 17 1 0 -2.959093 2.029827 -3.078543 18 1 0 -2.925311 -0.797538 -3.145175 19 8 0 -4.386592 -0.598916 -1.701809 20 8 0 -4.414420 1.728789 -1.646875 21 6 0 -5.056900 0.543690 -1.104590 22 1 0 -4.893762 0.519952 -0.019180 23 1 0 -6.101401 0.539126 -1.440351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388316 0.000000 3 C 2.397469 2.713379 0.000000 4 C 1.407960 2.397488 1.388426 0.000000 5 H 1.086025 2.157509 3.381621 2.167387 0.000000 6 H 2.167441 3.381632 2.157629 1.085998 2.498837 7 C 2.701275 2.142498 2.895579 3.043974 3.360161 8 C 3.044231 2.895883 2.141520 2.701052 3.845657 9 H 3.387450 3.791323 1.089225 2.152200 4.284589 10 H 2.152115 1.089205 3.791231 3.387402 2.492474 11 C 2.911218 2.542772 1.510111 2.510775 3.993188 12 H 3.853285 3.314876 2.169125 3.404130 4.937075 13 H 3.475079 3.270556 2.128931 2.979631 4.494474 14 C 2.511019 1.510046 2.542851 2.911657 3.477604 15 H 3.403784 2.169004 3.313504 3.852576 4.311326 16 H 2.981359 2.128994 3.272222 3.477525 3.812831 17 H 3.892274 3.639458 2.360388 3.341858 4.790502 18 H 3.340861 2.359919 3.639200 3.891526 3.983920 19 O 2.933647 2.798096 3.760322 3.446844 3.144527 20 O 3.448208 3.761598 2.797140 2.933883 3.964181 21 C 3.283604 3.655762 3.654310 3.282715 3.434423 22 H 2.923329 3.676843 3.675149 2.922140 2.817649 23 H 4.360489 4.652108 4.650795 4.359713 4.427658 6 7 8 9 10 6 H 0.000000 7 C 3.845210 0.000000 8 C 3.360116 1.399382 0.000000 9 H 2.492601 3.637706 2.535864 0.000000 10 H 4.284525 2.536598 3.637912 4.860135 0.000000 11 C 3.477305 3.101925 2.731227 2.209933 3.518610 12 H 4.311494 3.295549 2.759695 2.499774 4.183662 13 H 3.810996 4.182664 3.782844 2.594804 4.216119 14 C 3.993626 2.731197 3.100703 3.518614 2.209829 15 H 4.936282 2.757625 3.291866 4.182070 2.500051 16 H 4.497163 3.782834 4.181951 4.217653 2.594210 17 H 3.985289 2.260359 1.073261 2.415550 4.424701 18 H 4.789616 1.073212 2.260606 4.424845 2.414540 19 O 3.962390 1.411354 2.291449 4.447725 2.911225 20 O 3.144844 2.291413 1.411530 2.909859 4.449054 21 C 3.433099 2.304680 2.304750 4.050986 4.052855 22 H 2.815672 2.951387 2.951307 4.103070 4.105408 23 H 4.426490 3.063762 3.064007 4.929075 4.930773 11 12 13 14 15 11 C 0.000000 12 H 1.105650 0.000000 13 H 1.111309 1.762796 0.000000 14 C 1.542562 2.189135 2.177650 0.000000 15 H 2.189063 2.314097 2.893602 1.105703 0.000000 16 H 2.177744 2.892297 2.273738 1.111287 1.762832 17 H 2.702291 2.330962 3.683882 3.414469 3.458018 18 H 3.415833 3.462444 4.472205 2.701543 2.328707 19 O 4.304049 4.632377 5.326156 3.864088 4.006344 20 O 3.864117 4.007867 4.803660 4.303661 4.629437 21 C 4.638797 4.965367 5.597782 4.638805 4.963369 22 H 4.814905 5.346393 5.641036 4.815301 5.345126 23 H 5.612732 5.815941 6.604243 5.612586 5.813617 16 17 18 19 20 16 H 0.000000 17 H 4.471153 0.000000 18 H 3.682255 2.828352 0.000000 19 O 4.803982 3.292938 2.063516 0.000000 20 O 5.326755 2.063559 3.293126 2.328519 0.000000 21 C 5.598752 3.241279 3.241382 1.453112 1.453035 22 H 5.642864 3.922036 3.922043 2.083345 2.083374 23 H 6.604889 3.844472 3.844561 2.074626 2.074573 21 22 23 21 C 0.000000 22 H 1.097858 0.000000 23 H 1.097150 1.865070 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 0.600365 -0.704687 1.452236 2 6 0 0.991067 -1.356776 0.290533 3 6 0 0.989583 1.356603 0.291438 4 6 0 0.599519 0.703272 1.452789 5 1 0 0.138757 -1.250672 2.269713 6 1 0 0.137449 1.248164 2.270698 7 6 0 -0.622569 -0.699697 -0.956351 8 6 0 -0.622304 0.699686 -0.956116 9 1 0 0.834889 2.429990 0.189851 10 1 0 0.837029 -2.430144 0.187962 11 6 0 2.080977 0.772024 -0.573179 12 1 0 2.019891 1.158946 -1.607114 13 1 0 3.054082 1.137087 -0.179731 14 6 0 2.080916 -0.770537 -0.574794 15 1 0 2.017590 -1.155148 -1.609513 16 1 0 3.054751 -1.136647 -0.184194 17 1 0 -0.295678 1.414014 -1.687512 18 1 0 -0.295347 -1.414338 -1.687102 19 8 0 -1.748782 -1.164289 -0.243807 20 8 0 -1.749070 1.164230 -0.244067 21 6 0 -2.403387 0.000000 0.328430 22 1 0 -2.236476 0.000069 1.413525 23 1 0 -3.449119 -0.000167 -0.003508 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532225 1.0816507 0.9945049 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 382.1512475961 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: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\endo rerun\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000106 0.000036 -0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.615363184886E-02 A.U. after 12 cycles NFock= 11 Conv=0.70D-08 -V/T= 0.9998 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 -0.000019167 0.000055103 0.000023299 2 6 -0.000034608 -0.000008649 -0.000053256 3 6 -0.000019744 -0.000025803 -0.000025619 4 6 0.000009811 -0.000034222 -0.000015717 5 1 0.000006503 0.000000286 0.000003381 6 1 -0.000004507 -0.000001644 -0.000002293 7 6 0.000050406 -0.000014235 0.000039302 8 6 -0.000000379 0.000026049 0.000020734 9 1 -0.000008577 -0.000003392 -0.000010093 10 1 0.000007045 -0.000009718 0.000003546 11 6 0.000018888 0.000005952 0.000011456 12 1 -0.000016185 -0.000005004 -0.000011877 13 1 0.000000884 0.000003895 -0.000002226 14 6 0.000023137 0.000005778 -0.000009131 15 1 0.000000677 -0.000001447 0.000001086 16 1 0.000002386 0.000005330 0.000000493 17 1 0.000027196 0.000014159 0.000034342 18 1 0.000004701 -0.000008079 0.000004023 19 8 -0.000037304 -0.000000553 0.000000883 20 8 -0.000001890 -0.000002041 -0.000003538 21 6 -0.000007340 -0.000002375 -0.000006883 22 1 -0.000002219 -0.000000570 -0.000000659 23 1 0.000000287 0.000001181 -0.000001253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055103 RMS 0.000018065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039116 RMS 0.000007437 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06852 0.00067 0.00196 0.00274 0.00501 Eigenvalues --- 0.00838 0.00924 0.00996 0.01252 0.01388 Eigenvalues --- 0.01579 0.01719 0.01855 0.02210 0.02312 Eigenvalues --- 0.02417 0.02590 0.02715 0.02970 0.03081 Eigenvalues --- 0.03418 0.04011 0.04370 0.04793 0.05111 Eigenvalues --- 0.05205 0.05670 0.06217 0.06793 0.06914 Eigenvalues --- 0.07158 0.07812 0.08522 0.08897 0.09926 Eigenvalues --- 0.10190 0.10386 0.10470 0.12699 0.18969 Eigenvalues --- 0.21197 0.22227 0.22754 0.23879 0.24046 Eigenvalues --- 0.24663 0.25113 0.25171 0.26301 0.26748 Eigenvalues --- 0.26881 0.27492 0.28107 0.28564 0.30752 Eigenvalues --- 0.32248 0.32392 0.35557 0.36502 0.42076 Eigenvalues --- 0.54566 0.54721 0.60972 Eigenvectors required to have negative eigenvalues: R4 R8 D64 D62 A46 1 0.56333 0.44807 -0.19105 0.16956 0.15841 D58 D75 D60 D68 D89 1 -0.15358 0.15077 0.14845 -0.12828 -0.12809 RFO step: Lambda0=1.874858347D-08 Lambda=-3.33702436D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00105783 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62354 0.00003 0.00000 -0.00006 -0.00006 2.62348 R2 2.66066 -0.00004 0.00000 -0.00001 -0.00001 2.66065 R3 2.05229 0.00000 0.00000 -0.00001 -0.00001 2.05228 R4 4.04873 -0.00003 0.00000 0.00045 0.00045 4.04918 R5 2.05830 0.00001 0.00000 0.00000 0.00000 2.05830 R6 2.85357 0.00002 0.00000 0.00004 0.00004 2.85362 R7 2.62374 -0.00001 0.00000 -0.00009 -0.00009 2.62366 R8 4.04689 -0.00001 0.00000 -0.00031 -0.00031 4.04658 R9 2.05834 0.00000 0.00000 0.00005 0.00005 2.05838 R10 2.85370 0.00000 0.00000 0.00006 0.00006 2.85375 R11 4.46049 -0.00002 0.00000 -0.00125 -0.00125 4.45924 R12 2.05224 0.00000 0.00000 0.00002 0.00002 2.05226 R13 2.64445 0.00002 0.00000 -0.00006 -0.00006 2.64439 R14 2.02808 0.00000 0.00000 -0.00003 -0.00003 2.02805 R15 2.66707 0.00003 0.00000 0.00009 0.00009 2.66716 R16 2.02817 0.00000 0.00000 0.00003 0.00003 2.02820 R17 2.66740 0.00000 0.00000 0.00003 0.00003 2.66743 R18 4.56473 -0.00002 0.00000 -0.00167 -0.00167 4.56306 R19 2.08938 0.00000 0.00000 0.00008 0.00008 2.08945 R20 2.10007 0.00000 0.00000 -0.00005 -0.00005 2.10002 R21 2.91502 0.00000 0.00000 0.00000 0.00000 2.91502 R22 4.40488 -0.00001 0.00000 -0.00311 -0.00311 4.40177 R23 2.08948 0.00000 0.00000 -0.00005 -0.00005 2.08943 R24 2.10003 0.00000 0.00000 0.00003 0.00003 2.10006 R25 2.74598 0.00000 0.00000 -0.00005 -0.00005 2.74593 R26 2.74584 0.00000 0.00000 -0.00004 -0.00004 2.74580 R27 2.07465 0.00000 0.00000 0.00001 0.00001 2.07466 R28 2.07331 0.00000 0.00000 0.00000 0.00000 2.07331 A1 2.06031 0.00000 0.00000 -0.00007 -0.00007 2.06024 A2 2.10987 0.00000 0.00000 0.00008 0.00008 2.10995 A3 2.09692 0.00000 0.00000 0.00003 0.00003 2.09695 A4 1.70215 -0.00001 0.00000 -0.00024 -0.00024 1.70191 A5 2.09655 0.00000 0.00000 0.00012 0.00012 2.09667 A6 2.09471 -0.00001 0.00000 -0.00028 -0.00028 2.09443 A7 1.71218 0.00000 0.00000 0.00000 0.00000 1.71218 A8 1.66194 0.00001 0.00000 0.00052 0.00052 1.66245 A9 2.01605 0.00000 0.00000 0.00005 0.00005 2.01610 A10 1.70265 0.00000 0.00000 -0.00016 -0.00016 1.70250 A11 2.09650 0.00000 0.00000 -0.00009 -0.00009 2.09642 A12 2.09416 0.00000 0.00000 0.00031 0.00031 2.09447 A13 2.16488 0.00000 0.00000 -0.00010 -0.00010 2.16478 A14 1.71233 0.00000 0.00000 0.00003 0.00003 1.71236 A15 1.66262 0.00001 0.00000 -0.00013 -0.00013 1.66249 A16 2.01609 0.00000 0.00000 -0.00011 -0.00011 2.01598 A17 1.49364 0.00000 0.00000 0.00006 0.00006 1.49370 A18 2.06015 0.00001 0.00000 0.00009 0.00009 2.06024 A19 2.09705 -0.00001 0.00000 -0.00007 -0.00007 2.09698 A20 2.10994 0.00000 0.00000 -0.00005 -0.00005 2.10989 A21 1.88226 0.00000 0.00000 0.00018 0.00018 1.88243 A22 1.53320 -0.00001 0.00000 -0.00064 -0.00064 1.53256 A23 1.77850 0.00002 0.00000 0.00060 0.00060 1.77910 A24 2.29956 0.00001 0.00000 0.00023 0.00023 2.29979 A25 1.90630 -0.00001 0.00000 -0.00005 -0.00005 1.90625 A26 1.94751 0.00000 0.00000 -0.00020 -0.00020 1.94730 A27 1.88283 0.00000 0.00000 -0.00018 -0.00018 1.88265 A28 1.77829 0.00001 0.00000 0.00104 0.00104 1.77934 A29 2.29897 0.00000 0.00000 0.00021 0.00021 2.29919 A30 1.90608 0.00000 0.00000 0.00001 0.00001 1.90609 A31 1.94729 0.00000 0.00000 -0.00030 -0.00030 1.94699 A32 1.93908 0.00000 0.00000 -0.00015 -0.00016 1.93893 A33 1.87861 0.00000 0.00000 0.00020 0.00021 1.87881 A34 1.96891 0.00000 0.00000 -0.00006 -0.00006 1.96885 A35 1.83848 0.00000 0.00000 0.00002 0.00002 1.83850 A36 1.92727 0.00000 0.00000 -0.00010 -0.00010 1.92717 A37 1.90594 0.00000 0.00000 0.00011 0.00011 1.90605 A38 1.69656 0.00000 0.00000 0.00108 0.00108 1.69764 A39 1.96888 -0.00001 0.00000 0.00003 0.00003 1.96892 A40 1.93894 0.00000 0.00000 0.00008 0.00008 1.93902 A41 1.87879 0.00001 0.00000 -0.00018 -0.00018 1.87861 A42 1.92711 0.00001 0.00000 0.00007 0.00008 1.92719 A43 1.90609 0.00000 0.00000 -0.00012 -0.00012 1.90597 A44 1.83849 0.00000 0.00000 0.00010 0.00010 1.83859 A45 0.96125 0.00000 0.00000 0.00048 0.00048 0.96173 A46 1.46333 0.00000 0.00000 0.00068 0.00068 1.46401 A47 1.77827 0.00001 0.00000 -0.00029 -0.00029 1.77797 A48 1.10881 0.00000 0.00000 0.00085 0.00085 1.10966 A49 1.86977 0.00000 0.00000 0.00002 0.00002 1.86978 A50 1.86975 0.00001 0.00000 0.00003 0.00003 1.86979 A51 1.85873 0.00000 0.00000 -0.00004 -0.00004 1.85869 A52 1.89735 0.00000 0.00000 0.00002 0.00002 1.89737 A53 1.88610 0.00000 0.00000 0.00001 0.00001 1.88611 A54 1.89748 0.00000 0.00000 -0.00004 -0.00004 1.89744 A55 1.88612 0.00000 0.00000 0.00004 0.00004 1.88616 A56 2.03078 0.00000 0.00000 0.00000 0.00000 2.03078 D1 -1.13607 0.00000 0.00000 -0.00018 -0.00018 -1.13625 D2 -2.95025 0.00000 0.00000 -0.00006 -0.00006 -2.95031 D3 0.61811 0.00000 0.00000 0.00022 0.00022 0.61833 D4 1.81401 0.00000 0.00000 0.00005 0.00005 1.81406 D5 -0.00017 0.00000 0.00000 0.00016 0.00016 0.00000 D6 -2.71499 0.00000 0.00000 0.00044 0.00044 -2.71455 D7 -0.00007 0.00000 0.00000 0.00056 0.00056 0.00049 D8 2.95174 0.00000 0.00000 0.00039 0.00039 2.95213 D9 -2.95163 0.00000 0.00000 0.00033 0.00033 -2.95130 D10 0.00018 0.00000 0.00000 0.00016 0.00016 0.00034 D11 0.99994 0.00000 0.00000 -0.00065 -0.00065 0.99929 D12 -2.95373 0.00000 0.00000 -0.00061 -0.00061 -2.95434 D13 -1.00577 0.00000 0.00000 -0.00093 -0.00093 -1.00670 D14 3.12950 0.00000 0.00000 -0.00058 -0.00058 3.12892 D15 -0.82417 0.00000 0.00000 -0.00055 -0.00055 -0.82472 D16 1.12379 0.00000 0.00000 -0.00086 -0.00086 1.12292 D17 -1.11630 0.00000 0.00000 -0.00043 -0.00043 -1.11672 D18 1.21322 0.00001 0.00000 -0.00039 -0.00039 1.21283 D19 -3.12201 0.00000 0.00000 -0.00071 -0.00071 -3.12272 D20 -0.58713 0.00000 0.00000 -0.00193 -0.00193 -0.58907 D21 -2.76177 0.00000 0.00000 -0.00212 -0.00212 -2.76389 D22 1.51694 0.00000 0.00000 -0.00218 -0.00218 1.51476 D23 1.18982 0.00000 0.00000 -0.00196 -0.00196 1.18786 D24 -0.98481 0.00000 0.00000 -0.00215 -0.00215 -0.98696 D25 -2.98929 -0.00001 0.00000 -0.00221 -0.00221 -2.99150 D26 2.96238 0.00001 0.00000 -0.00169 -0.00169 2.96069 D27 0.78775 0.00000 0.00000 -0.00188 -0.00188 0.78587 D28 -1.21673 0.00000 0.00000 -0.00194 -0.00194 -1.21867 D29 1.13629 0.00000 0.00000 0.00008 0.00008 1.13637 D30 -1.81406 0.00000 0.00000 0.00026 0.00026 -1.81380 D31 2.95096 0.00000 0.00000 -0.00001 -0.00001 2.95095 D32 0.00061 0.00000 0.00000 0.00017 0.00017 0.00078 D33 -0.61887 0.00000 0.00000 0.00025 0.00025 -0.61861 D34 2.71397 0.00000 0.00000 0.00043 0.00043 2.71440 D35 1.23821 0.00000 0.00000 0.00052 0.00052 1.23874 D36 -1.71213 0.00000 0.00000 0.00070 0.00070 -1.71144 D37 -0.99864 0.00000 0.00000 -0.00081 -0.00081 -0.99945 D38 1.00695 0.00000 0.00000 -0.00040 -0.00040 1.00655 D39 -3.12831 0.00000 0.00000 -0.00069 -0.00069 -3.12900 D40 -1.12272 0.00001 0.00000 -0.00028 -0.00028 -1.12299 D41 1.11728 0.00001 0.00000 -0.00055 -0.00055 1.11672 D42 3.12287 0.00001 0.00000 -0.00014 -0.00014 3.12273 D43 2.76491 0.00000 0.00000 -0.00228 -0.00228 2.76264 D44 -1.51384 0.00000 0.00000 -0.00221 -0.00221 -1.51606 D45 0.58994 0.00000 0.00000 -0.00198 -0.00198 0.58797 D46 0.98707 0.00000 0.00000 -0.00208 -0.00208 0.98499 D47 2.99150 0.00000 0.00000 -0.00202 -0.00202 2.98948 D48 -1.18790 0.00000 0.00000 -0.00178 -0.00178 -1.18968 D49 -0.78602 0.00000 0.00000 -0.00203 -0.00203 -0.78805 D50 1.21841 0.00000 0.00000 -0.00197 -0.00196 1.21645 D51 -2.96099 0.00000 0.00000 -0.00173 -0.00173 -2.96271 D52 0.54614 0.00000 0.00000 -0.00230 -0.00230 0.54384 D53 2.55057 0.00000 0.00000 -0.00224 -0.00224 2.54833 D54 -1.62883 0.00000 0.00000 -0.00200 -0.00200 -1.63083 D55 -2.44055 0.00000 0.00000 0.00057 0.00057 -2.43998 D56 -0.28414 0.00000 0.00000 0.00097 0.00097 -0.28317 D57 -0.00077 0.00000 0.00000 0.00089 0.00089 0.00012 D58 1.80889 -0.00001 0.00000 0.00006 0.00006 1.80895 D59 -1.92021 -0.00002 0.00000 -0.00023 -0.00023 -1.92044 D60 -1.80823 0.00001 0.00000 0.00151 0.00151 -1.80671 D61 0.00144 0.00000 0.00000 0.00067 0.00067 0.00211 D62 2.55552 0.00000 0.00000 0.00039 0.00039 2.55591 D63 1.91874 0.00002 0.00000 0.00165 0.00165 1.92039 D64 -2.55478 0.00001 0.00000 0.00081 0.00081 -2.55397 D65 -0.00071 0.00001 0.00000 0.00053 0.00053 -0.00018 D66 1.89186 0.00000 0.00000 -0.00005 -0.00005 1.89181 D67 -0.09609 0.00000 0.00000 -0.00051 -0.00051 -0.09660 D68 -2.77846 0.00000 0.00000 -0.00055 -0.00055 -2.77901 D69 -2.29598 0.00000 0.00000 0.00079 0.00079 -2.29519 D70 -1.22681 0.00001 0.00000 0.00195 0.00195 -1.22485 D71 1.44345 0.00001 0.00000 0.00100 0.00100 1.44444 D72 2.51262 0.00001 0.00000 0.00216 0.00216 2.51478 D73 -1.89120 -0.00001 0.00000 -0.00062 -0.00062 -1.89181 D74 0.09721 -0.00001 0.00000 -0.00032 -0.00032 0.09689 D75 2.77776 -0.00001 0.00000 -0.00038 -0.00038 2.77738 D76 -0.55690 0.00000 0.00000 0.00200 0.00200 -0.55490 D77 -2.58617 0.00000 0.00000 0.00182 0.00182 -2.58434 D78 1.64139 0.00000 0.00000 0.00174 0.00174 1.64313 D79 -0.00180 0.00000 0.00000 0.00260 0.00260 0.00080 D80 2.17928 0.00000 0.00000 0.00279 0.00279 2.18207 D81 -2.09019 0.00000 0.00000 0.00288 0.00288 -2.08731 D82 -2.18321 0.00000 0.00000 0.00292 0.00292 -2.18029 D83 -0.00213 0.00000 0.00000 0.00312 0.00312 0.00099 D84 2.01158 0.00000 0.00000 0.00321 0.00321 2.01479 D85 2.08628 0.00000 0.00000 0.00289 0.00289 2.08917 D86 -2.01582 0.00000 0.00000 0.00309 0.00309 -2.01274 D87 -0.00211 0.00000 0.00000 0.00317 0.00317 0.00106 D88 0.39497 0.00000 0.00000 -0.00133 -0.00133 0.39364 D89 -0.43794 0.00000 0.00000 -0.00271 -0.00271 -0.44065 D90 0.90359 0.00000 0.00000 -0.00147 -0.00147 0.90212 D91 0.15268 0.00000 0.00000 0.00031 0.00031 0.15298 D92 -1.88899 0.00000 0.00000 0.00036 0.00036 -1.88863 D93 2.17553 0.00000 0.00000 0.00034 0.00034 2.17587 D94 -0.15309 0.00000 0.00000 0.00001 0.00001 -0.15309 D95 1.88849 0.00000 0.00000 -0.00001 -0.00001 1.88848 D96 -2.17593 0.00000 0.00000 -0.00001 -0.00001 -2.17594 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.005617 0.001800 NO RMS Displacement 0.001058 0.001200 YES Predicted change in Energy=-1.574722D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.048827 -0.152306 0.013393 2 6 0 -1.646491 -0.771995 -1.161958 3 6 0 -1.679520 1.940382 -1.096666 4 6 0 -2.065687 1.255136 0.047411 5 1 0 -2.506984 -0.722801 0.815933 6 1 0 -2.536614 1.775087 0.876444 7 6 0 -3.263527 -0.103583 -2.398783 8 6 0 -3.280048 1.295252 -2.364550 9 1 0 -1.846177 3.014093 -1.173053 10 1 0 -1.787810 -1.844282 -1.290787 11 6 0 -0.579113 1.389211 -1.971789 12 1 0 -0.643213 1.798624 -2.996886 13 1 0 0.388618 1.757382 -1.568193 14 6 0 -0.559992 -0.152798 -2.008377 15 1 0 -0.613505 -0.514608 -3.051810 16 1 0 0.416430 -0.515551 -1.621069 17 1 0 -2.959508 2.031184 -3.076995 18 1 0 -2.924771 -0.796463 -3.145052 19 8 0 -4.387215 -0.598689 -1.702903 20 8 0 -4.415009 1.728902 -1.646030 21 6 0 -5.057765 0.543394 -1.105020 22 1 0 -4.895073 0.518780 -0.019560 23 1 0 -6.102127 0.539116 -1.441212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388286 0.000000 3 C 2.397490 2.713364 0.000000 4 C 1.407953 2.397406 1.388380 0.000000 5 H 1.086022 2.157526 3.381609 2.167396 0.000000 6 H 2.167403 3.381572 2.157567 1.086010 2.498797 7 C 2.701197 2.142736 2.895234 3.043814 3.360087 8 C 3.044001 2.896247 2.141357 2.700711 3.845210 9 H 3.387448 3.791367 1.089250 2.152126 4.284520 10 H 2.152161 1.089205 3.791186 3.387385 2.492629 11 C 2.911576 2.542820 1.510141 2.510985 3.993579 12 H 3.852747 3.313852 2.169070 3.403903 4.936479 13 H 3.476990 3.271765 2.129090 2.980946 4.496652 14 C 2.510813 1.510069 2.542826 2.911298 3.477413 15 H 3.403951 2.169067 3.314507 3.853050 4.311385 16 H 2.980085 2.128894 3.271027 3.475638 3.811598 17 H 3.891974 3.639944 2.359728 3.341119 4.790000 18 H 3.340358 2.359504 3.638249 3.890874 3.983638 19 O 2.934789 2.798969 3.761118 3.448153 3.145664 20 O 3.448397 3.762114 2.798110 2.934538 3.963921 21 C 3.284593 3.656540 3.655705 3.284388 3.435083 22 H 2.924476 3.677561 3.677076 2.924403 2.818251 23 H 4.361557 4.652922 4.652065 4.361368 4.428565 6 7 8 9 10 6 H 0.000000 7 C 3.845116 0.000000 8 C 3.359610 1.399352 0.000000 9 H 2.492444 3.637472 2.535758 0.000000 10 H 4.284557 2.536815 3.638189 4.860152 0.000000 11 C 3.477520 3.101102 2.730959 2.209904 3.518549 12 H 4.311405 3.292745 2.757922 2.500172 4.182301 13 H 3.812289 4.182253 3.782441 2.594180 4.217318 14 C 3.993240 2.732021 3.102001 3.518699 2.209884 15 H 4.936824 2.760073 3.295204 4.183413 2.499645 16 H 4.495004 3.783733 4.182789 4.216456 2.594857 17 H 3.984232 2.260449 1.073275 2.414666 4.425229 18 H 4.789151 1.073198 2.260681 4.424080 2.414312 19 O 3.963908 1.411401 2.291420 4.448574 2.911743 20 O 3.145374 2.291408 1.411545 2.911069 4.449271 21 C 3.435035 2.304711 2.304774 4.052564 4.053161 22 H 2.818415 2.951268 2.951304 4.105229 4.105504 23 H 4.428548 3.063928 3.064053 4.930571 4.931181 11 12 13 14 15 11 C 0.000000 12 H 1.105691 0.000000 13 H 1.111281 1.762821 0.000000 14 C 1.542562 2.189093 2.177708 0.000000 15 H 2.189099 2.314075 2.892630 1.105678 0.000000 16 H 2.177666 2.893289 2.273718 1.111304 1.762892 17 H 2.701830 2.329318 3.682580 3.416050 3.461996 18 H 3.414062 3.458604 4.470699 2.701576 2.330254 19 O 4.304147 4.630233 5.327081 3.865199 4.008429 20 O 3.864661 4.007009 4.804342 4.305025 4.632600 21 C 4.639505 4.964175 5.599231 4.640118 4.965965 22 H 4.816260 5.346101 5.643562 4.816569 5.347360 23 H 5.613185 5.814312 6.605306 5.613882 5.816298 16 17 18 19 20 16 H 0.000000 17 H 4.472419 0.000000 18 H 3.683077 2.828679 0.000000 19 O 4.805061 3.292826 2.063407 0.000000 20 O 5.327382 2.063376 3.293227 2.328451 0.000000 21 C 5.599507 3.241124 3.241390 1.453085 1.453016 22 H 5.643291 3.921950 3.921817 2.083338 2.083330 23 H 6.605774 3.844230 3.844793 2.074609 2.074586 21 22 23 21 C 0.000000 22 H 1.097860 0.000000 23 H 1.097149 1.865070 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 0.600766 -0.704904 1.452072 2 6 0 0.991377 -1.356833 0.290285 3 6 0 0.990055 1.356531 0.291513 4 6 0 0.600359 0.703049 1.452847 5 1 0 0.139105 -1.250899 2.269509 6 1 0 0.138676 1.247897 2.271020 7 6 0 -0.622530 -0.698964 -0.956241 8 6 0 -0.622697 0.700387 -0.955049 9 1 0 0.835569 2.430013 0.190342 10 1 0 0.837140 -2.430138 0.187361 11 6 0 2.080632 0.772030 -0.574239 12 1 0 2.017353 1.157845 -1.608500 13 1 0 3.054109 1.138296 -0.182914 14 6 0 2.081729 -0.770531 -0.574407 15 1 0 2.020022 -1.156229 -1.608793 16 1 0 3.055357 -1.135422 -0.182106 17 1 0 -0.296379 1.415496 -1.685840 18 1 0 -0.294697 -1.413182 -1.687112 19 8 0 -1.749207 -1.164337 -0.244848 20 8 0 -1.749789 1.164113 -0.242953 21 6 0 -2.404170 -0.000698 0.328235 22 1 0 -2.237613 -0.001575 1.413387 23 1 0 -3.449793 -0.000711 -0.004042 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534510 1.0812764 0.9941404 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 382.1341030316 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: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\endo rerun\ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000119 -0.000058 -0.000044 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.615368984131E-02 A.U. after 11 cycles NFock= 10 Conv=0.84D-08 -V/T= 0.9998 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 -0.000015752 0.000035226 0.000034206 2 6 -0.000016612 -0.000013785 -0.000034664 3 6 -0.000005642 0.000008565 -0.000024132 4 6 -0.000004401 -0.000022039 0.000021061 5 1 -0.000001090 0.000001643 0.000000070 6 1 -0.000002498 -0.000000889 -0.000000948 7 6 0.000012626 -0.000029488 -0.000000264 8 6 -0.000015187 0.000027791 -0.000018718 9 1 -0.000002316 -0.000005444 -0.000008421 10 1 0.000003844 -0.000002882 0.000002464 11 6 -0.000014442 0.000003730 0.000001476 12 1 -0.000001910 -0.000001883 -0.000001334 13 1 -0.000002866 0.000000940 0.000005013 14 6 -0.000003224 0.000003342 -0.000002809 15 1 -0.000007627 0.000002804 -0.000001282 16 1 0.000002150 -0.000004346 -0.000007682 17 1 0.000028989 0.000003222 0.000018787 18 1 0.000007891 0.000000268 -0.000010658 19 8 0.000013929 -0.000008581 0.000015839 20 8 0.000020707 0.000007010 0.000004785 21 6 0.000004576 -0.000004884 0.000007993 22 1 -0.000002055 -0.000000267 0.000001755 23 1 0.000000910 -0.000000054 -0.000002537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035226 RMS 0.000012889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041205 RMS 0.000006386 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06880 0.00056 0.00201 0.00279 0.00501 Eigenvalues --- 0.00834 0.00925 0.01001 0.01253 0.01386 Eigenvalues --- 0.01581 0.01719 0.01859 0.02210 0.02313 Eigenvalues --- 0.02419 0.02603 0.02717 0.02980 0.03082 Eigenvalues --- 0.03421 0.04011 0.04365 0.04793 0.05110 Eigenvalues --- 0.05205 0.05671 0.06226 0.06793 0.06914 Eigenvalues --- 0.07158 0.07812 0.08522 0.08897 0.09926 Eigenvalues --- 0.10189 0.10386 0.10470 0.12699 0.18968 Eigenvalues --- 0.21198 0.22228 0.22754 0.23879 0.24046 Eigenvalues --- 0.24663 0.25113 0.25171 0.26301 0.26749 Eigenvalues --- 0.26881 0.27492 0.28107 0.28565 0.30753 Eigenvalues --- 0.32241 0.32392 0.35553 0.36497 0.42072 Eigenvalues --- 0.54566 0.54709 0.60968 Eigenvectors required to have negative eigenvalues: R4 R8 D64 D62 A46 1 0.56709 0.44471 -0.19205 0.17021 0.15633 D58 D75 D60 D68 R2 1 -0.15251 0.15074 0.14741 -0.12835 0.12497 RFO step: Lambda0=9.948142837D-09 Lambda=-1.36879565D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035742 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62348 0.00004 0.00000 0.00008 0.00008 2.62356 R2 2.66065 -0.00001 0.00000 -0.00001 -0.00001 2.66064 R3 2.05228 0.00000 0.00000 -0.00001 -0.00001 2.05227 R4 4.04918 -0.00003 0.00000 -0.00105 -0.00105 4.04813 R5 2.05830 0.00000 0.00000 0.00002 0.00002 2.05832 R6 2.85362 0.00000 0.00000 0.00004 0.00004 2.85366 R7 2.62366 0.00002 0.00000 -0.00006 -0.00006 2.62359 R8 4.04658 -0.00001 0.00000 0.00097 0.00097 4.04755 R9 2.05838 0.00000 0.00000 -0.00004 -0.00004 2.05835 R10 2.85375 -0.00001 0.00000 -0.00006 -0.00006 2.85370 R11 4.45924 -0.00001 0.00000 0.00009 0.00009 4.45933 R12 2.05226 0.00000 0.00000 0.00001 0.00001 2.05227 R13 2.64439 0.00002 0.00000 -0.00001 -0.00001 2.64438 R14 2.02805 0.00001 0.00000 0.00006 0.00006 2.02811 R15 2.66716 0.00000 0.00000 0.00006 0.00006 2.66723 R16 2.02820 0.00000 0.00000 -0.00004 -0.00004 2.02815 R17 2.66743 -0.00001 0.00000 -0.00012 -0.00012 2.66731 R18 4.56306 -0.00001 0.00000 -0.00005 -0.00005 4.56301 R19 2.08945 0.00000 0.00000 -0.00001 -0.00001 2.08944 R20 2.10002 0.00000 0.00000 0.00001 0.00001 2.10003 R21 2.91502 0.00000 0.00000 0.00001 0.00001 2.91503 R22 4.40177 -0.00001 0.00000 0.00047 0.00047 4.40225 R23 2.08943 0.00000 0.00000 0.00001 0.00001 2.08944 R24 2.10006 0.00000 0.00000 -0.00002 -0.00002 2.10004 R25 2.74593 0.00000 0.00000 -0.00002 -0.00002 2.74592 R26 2.74580 0.00001 0.00000 0.00008 0.00008 2.74588 R27 2.07466 0.00000 0.00000 0.00000 0.00000 2.07465 R28 2.07331 0.00000 0.00000 0.00000 0.00000 2.07331 A1 2.06024 0.00000 0.00000 0.00001 0.00001 2.06025 A2 2.10995 0.00000 0.00000 -0.00003 -0.00003 2.10992 A3 2.09695 0.00000 0.00000 0.00001 0.00001 2.09696 A4 1.70191 0.00000 0.00000 0.00039 0.00039 1.70229 A5 2.09667 0.00000 0.00000 -0.00009 -0.00009 2.09658 A6 2.09443 0.00000 0.00000 0.00001 0.00001 2.09444 A7 1.71218 0.00000 0.00000 0.00003 0.00003 1.71221 A8 1.66245 -0.00001 0.00000 -0.00017 -0.00017 1.66228 A9 2.01610 0.00000 0.00000 -0.00003 -0.00003 2.01607 A10 1.70250 0.00000 0.00000 -0.00015 -0.00015 1.70234 A11 2.09642 0.00000 0.00000 0.00009 0.00009 2.09651 A12 2.09447 0.00000 0.00000 0.00001 0.00001 2.09448 A13 2.16478 0.00000 0.00000 -0.00019 -0.00019 2.16459 A14 1.71236 0.00000 0.00000 -0.00002 -0.00002 1.71234 A15 1.66249 -0.00001 0.00000 -0.00016 -0.00016 1.66233 A16 2.01598 0.00000 0.00000 0.00003 0.00003 2.01601 A17 1.49370 0.00000 0.00000 -0.00006 -0.00006 1.49364 A18 2.06024 0.00000 0.00000 0.00000 0.00000 2.06024 A19 2.09698 0.00000 0.00000 -0.00001 -0.00001 2.09697 A20 2.10989 0.00000 0.00000 0.00001 0.00001 2.10990 A21 1.88243 0.00000 0.00000 0.00011 0.00011 1.88254 A22 1.53256 0.00000 0.00000 0.00067 0.00067 1.53323 A23 1.77910 -0.00002 0.00000 -0.00044 -0.00044 1.77866 A24 2.29979 0.00000 0.00000 -0.00027 -0.00027 2.29952 A25 1.90625 0.00000 0.00000 -0.00002 -0.00002 1.90623 A26 1.94730 0.00000 0.00000 0.00005 0.00005 1.94736 A27 1.88265 0.00000 0.00000 -0.00009 -0.00009 1.88256 A28 1.77934 -0.00001 0.00000 -0.00039 -0.00039 1.77895 A29 2.29919 0.00000 0.00000 0.00018 0.00018 2.29937 A30 1.90609 0.00000 0.00000 0.00007 0.00007 1.90616 A31 1.94699 0.00000 0.00000 0.00023 0.00023 1.94721 A32 1.93893 0.00000 0.00000 0.00004 0.00004 1.93896 A33 1.87881 0.00000 0.00000 -0.00007 -0.00007 1.87874 A34 1.96885 0.00000 0.00000 0.00004 0.00004 1.96889 A35 1.83850 0.00000 0.00000 0.00002 0.00002 1.83852 A36 1.92717 0.00000 0.00000 -0.00002 -0.00002 1.92715 A37 1.90605 0.00000 0.00000 -0.00001 -0.00001 1.90604 A38 1.69764 0.00000 0.00000 -0.00029 -0.00029 1.69735 A39 1.96892 0.00000 0.00000 -0.00003 -0.00003 1.96889 A40 1.93902 0.00000 0.00000 -0.00004 -0.00004 1.93898 A41 1.87861 0.00000 0.00000 0.00008 0.00008 1.87869 A42 1.92719 0.00000 0.00000 -0.00002 -0.00002 1.92716 A43 1.90597 0.00000 0.00000 0.00005 0.00005 1.90601 A44 1.83859 0.00000 0.00000 -0.00003 -0.00003 1.83857 A45 0.96173 0.00000 0.00000 -0.00007 -0.00007 0.96166 A46 1.46401 0.00000 0.00000 0.00046 0.00046 1.46446 A47 1.77797 0.00000 0.00000 0.00030 0.00030 1.77828 A48 1.10966 0.00000 0.00000 -0.00014 -0.00014 1.10952 A49 1.86978 -0.00001 0.00000 -0.00003 -0.00003 1.86975 A50 1.86979 0.00000 0.00000 -0.00002 -0.00002 1.86977 A51 1.85869 0.00001 0.00000 0.00002 0.00002 1.85872 A52 1.89737 0.00000 0.00000 0.00003 0.00003 1.89741 A53 1.88611 0.00000 0.00000 0.00000 0.00000 1.88611 A54 1.89744 0.00000 0.00000 -0.00002 -0.00002 1.89742 A55 1.88616 0.00000 0.00000 -0.00004 -0.00004 1.88613 A56 2.03078 0.00000 0.00000 0.00000 0.00000 2.03079 D1 -1.13625 0.00000 0.00000 0.00005 0.00005 -1.13620 D2 -2.95031 0.00000 0.00000 -0.00021 -0.00021 -2.95051 D3 0.61833 0.00000 0.00000 0.00008 0.00008 0.61841 D4 1.81406 0.00000 0.00000 0.00001 0.00001 1.81406 D5 0.00000 0.00000 0.00000 -0.00025 -0.00025 -0.00025 D6 -2.71455 0.00000 0.00000 0.00004 0.00004 -2.71451 D7 0.00049 0.00000 0.00000 -0.00033 -0.00033 0.00015 D8 2.95213 0.00000 0.00000 -0.00028 -0.00028 2.95185 D9 -2.95130 0.00000 0.00000 -0.00028 -0.00028 -2.95158 D10 0.00034 0.00000 0.00000 -0.00023 -0.00023 0.00011 D11 0.99929 0.00000 0.00000 -0.00024 -0.00024 0.99906 D12 -2.95434 0.00000 0.00000 -0.00023 -0.00023 -2.95458 D13 -1.00670 0.00000 0.00000 -0.00006 -0.00006 -1.00676 D14 3.12892 0.00000 0.00000 -0.00023 -0.00023 3.12869 D15 -0.82472 0.00000 0.00000 -0.00023 -0.00023 -0.82495 D16 1.12292 0.00000 0.00000 -0.00005 -0.00005 1.12287 D17 -1.11672 0.00000 0.00000 -0.00029 -0.00029 -1.11701 D18 1.21283 0.00000 0.00000 -0.00029 -0.00028 1.21254 D19 -3.12272 0.00000 0.00000 -0.00011 -0.00011 -3.12282 D20 -0.58907 0.00000 0.00000 0.00035 0.00035 -0.58871 D21 -2.76389 0.00000 0.00000 0.00043 0.00043 -2.76345 D22 1.51476 0.00000 0.00000 0.00044 0.00044 1.51521 D23 1.18786 0.00000 0.00000 0.00070 0.00070 1.18856 D24 -0.98696 0.00000 0.00000 0.00078 0.00078 -0.98618 D25 -2.99150 0.00000 0.00000 0.00079 0.00079 -2.99071 D26 2.96069 0.00000 0.00000 0.00064 0.00064 2.96134 D27 0.78587 0.00000 0.00000 0.00073 0.00073 0.78660 D28 -1.21867 0.00000 0.00000 0.00074 0.00074 -1.21793 D29 1.13637 0.00000 0.00000 -0.00012 -0.00012 1.13625 D30 -1.81380 0.00000 0.00000 -0.00017 -0.00017 -1.81397 D31 2.95095 0.00000 0.00000 -0.00022 -0.00022 2.95073 D32 0.00078 0.00000 0.00000 -0.00027 -0.00027 0.00051 D33 -0.61861 0.00000 0.00000 0.00015 0.00015 -0.61846 D34 2.71440 0.00000 0.00000 0.00010 0.00010 2.71450 D35 1.23874 0.00000 0.00000 -0.00008 -0.00008 1.23866 D36 -1.71144 0.00000 0.00000 -0.00013 -0.00013 -1.71156 D37 -0.99945 0.00000 0.00000 -0.00011 -0.00011 -0.99956 D38 1.00655 -0.00001 0.00000 -0.00025 -0.00025 1.00630 D39 -3.12900 0.00000 0.00000 -0.00017 -0.00017 -3.12916 D40 -1.12299 -0.00001 0.00000 -0.00030 -0.00030 -1.12330 D41 1.11672 0.00000 0.00000 -0.00017 -0.00017 1.11656 D42 3.12273 -0.00001 0.00000 -0.00030 -0.00030 3.12242 D43 2.76264 0.00000 0.00000 0.00031 0.00031 2.76295 D44 -1.51606 0.00000 0.00000 0.00032 0.00032 -1.51574 D45 0.58797 0.00000 0.00000 0.00028 0.00028 0.58825 D46 0.98499 0.00000 0.00000 0.00059 0.00059 0.98558 D47 2.98948 0.00000 0.00000 0.00059 0.00059 2.99007 D48 -1.18968 0.00000 0.00000 0.00056 0.00056 -1.18912 D49 -0.78805 0.00000 0.00000 0.00069 0.00069 -0.78736 D50 1.21645 0.00000 0.00000 0.00069 0.00069 1.21714 D51 -2.96271 0.00000 0.00000 0.00066 0.00066 -2.96206 D52 0.54384 0.00000 0.00000 0.00058 0.00058 0.54442 D53 2.54833 0.00000 0.00000 0.00059 0.00059 2.54892 D54 -1.63083 0.00000 0.00000 0.00055 0.00055 -1.63028 D55 -2.43998 0.00000 0.00000 -0.00015 -0.00015 -2.44013 D56 -0.28317 0.00000 0.00000 -0.00026 -0.00026 -0.28343 D57 0.00012 0.00000 0.00000 0.00017 0.00017 0.00030 D58 1.80895 0.00001 0.00000 -0.00041 -0.00041 1.80854 D59 -1.92044 0.00002 0.00000 0.00064 0.00064 -1.91981 D60 -1.80671 -0.00001 0.00000 -0.00075 -0.00075 -1.80746 D61 0.00211 0.00000 0.00000 -0.00133 -0.00133 0.00078 D62 2.55591 0.00001 0.00000 -0.00029 -0.00029 2.55562 D63 1.92039 -0.00002 0.00000 -0.00029 -0.00029 1.92009 D64 -2.55397 -0.00001 0.00000 -0.00088 -0.00088 -2.55485 D65 -0.00018 0.00000 0.00000 0.00017 0.00017 -0.00001 D66 1.89181 0.00000 0.00000 -0.00014 -0.00014 1.89167 D67 -0.09660 0.00000 0.00000 -0.00004 -0.00004 -0.09664 D68 -2.77901 0.00000 0.00000 0.00043 0.00043 -2.77858 D69 -2.29519 0.00000 0.00000 0.00053 0.00053 -2.29466 D70 -1.22485 0.00000 0.00000 0.00045 0.00045 -1.22441 D71 1.44444 -0.00001 0.00000 -0.00050 -0.00050 1.44395 D72 2.51478 -0.00001 0.00000 -0.00058 -0.00058 2.51420 D73 -1.89181 0.00001 0.00000 0.00003 0.00003 -1.89178 D74 0.09689 0.00000 0.00000 -0.00023 -0.00023 0.09666 D75 2.77738 0.00001 0.00000 0.00059 0.00059 2.77797 D76 -0.55490 0.00000 0.00000 -0.00052 -0.00052 -0.55542 D77 -2.58434 0.00000 0.00000 -0.00046 -0.00046 -2.58481 D78 1.64313 0.00000 0.00000 -0.00046 -0.00046 1.64267 D79 0.00080 0.00000 0.00000 -0.00047 -0.00047 0.00033 D80 2.18207 0.00000 0.00000 -0.00056 -0.00056 2.18151 D81 -2.08731 0.00000 0.00000 -0.00058 -0.00058 -2.08789 D82 -2.18029 0.00000 0.00000 -0.00053 -0.00053 -2.18082 D83 0.00099 0.00000 0.00000 -0.00062 -0.00062 0.00036 D84 2.01479 -0.00001 0.00000 -0.00064 -0.00064 2.01415 D85 2.08917 0.00000 0.00000 -0.00054 -0.00054 2.08863 D86 -2.01274 0.00000 0.00000 -0.00063 -0.00063 -2.01337 D87 0.00106 0.00000 0.00000 -0.00065 -0.00065 0.00041 D88 0.39364 0.00000 0.00000 0.00034 0.00034 0.39398 D89 -0.44065 0.00000 0.00000 0.00008 0.00008 -0.44057 D90 0.90212 0.00000 0.00000 0.00039 0.00039 0.90251 D91 0.15298 0.00000 0.00000 -0.00010 -0.00010 0.15289 D92 -1.88863 0.00000 0.00000 -0.00010 -0.00010 -1.88874 D93 2.17587 0.00000 0.00000 -0.00013 -0.00013 2.17574 D94 -0.15309 0.00000 0.00000 0.00019 0.00019 -0.15289 D95 1.88848 0.00000 0.00000 0.00024 0.00024 1.88872 D96 -2.17594 0.00000 0.00000 0.00020 0.00020 -2.17574 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001691 0.001800 YES RMS Displacement 0.000357 0.001200 YES Predicted change in Energy=-6.346563D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3883 -DE/DX = 0.0 ! ! R2 R(1,4) 1.408 -DE/DX = 0.0 ! ! R3 R(1,5) 1.086 -DE/DX = 0.0 ! ! R4 R(2,7) 2.1427 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0892 -DE/DX = 0.0 ! ! R6 R(2,14) 1.5101 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3884 -DE/DX = 0.0 ! ! R8 R(3,8) 2.1414 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0892 -DE/DX = 0.0 ! ! R10 R(3,11) 1.5101 -DE/DX = 0.0 ! ! R11 R(3,17) 2.3597 -DE/DX = 0.0 ! ! R12 R(4,6) 1.086 -DE/DX = 0.0 ! ! R13 R(7,8) 1.3994 -DE/DX = 0.0 ! ! R14 R(7,18) 1.0732 -DE/DX = 0.0 ! ! R15 R(7,19) 1.4114 -DE/DX = 0.0 ! ! R16 R(8,17) 1.0733 -DE/DX = 0.0 ! ! R17 R(8,20) 1.4115 -DE/DX = 0.0 ! ! R18 R(9,17) 2.4147 -DE/DX = 0.0 ! ! R19 R(11,12) 1.1057 -DE/DX = 0.0 ! ! R20 R(11,13) 1.1113 -DE/DX = 0.0 ! ! R21 R(11,14) 1.5426 -DE/DX = 0.0 ! ! R22 R(12,17) 2.3293 -DE/DX = 0.0 ! ! R23 R(14,15) 1.1057 -DE/DX = 0.0 ! ! R24 R(14,16) 1.1113 -DE/DX = 0.0 ! ! R25 R(19,21) 1.4531 -DE/DX = 0.0 ! ! R26 R(20,21) 1.453 -DE/DX = 0.0 ! ! R27 R(21,22) 1.0979 -DE/DX = 0.0 ! ! R28 R(21,23) 1.0971 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.043 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.891 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.1463 -DE/DX = 0.0 ! ! A4 A(1,2,7) 97.5121 -DE/DX = 0.0 ! ! A5 A(1,2,10) 120.1306 -DE/DX = 0.0 ! ! A6 A(1,2,14) 120.002 -DE/DX = 0.0 ! ! A7 A(7,2,10) 98.1006 -DE/DX = 0.0 ! ! A8 A(7,2,14) 95.2515 -DE/DX = 0.0 ! ! A9 A(10,2,14) 115.514 -DE/DX = 0.0 ! ! A10 A(4,3,8) 97.5458 -DE/DX = 0.0 ! ! A11 A(4,3,9) 120.1158 -DE/DX = 0.0 ! ! A12 A(4,3,11) 120.0043 -DE/DX = 0.0 ! ! A13 A(4,3,17) 124.0328 -DE/DX = 0.0 ! ! A14 A(8,3,9) 98.1111 -DE/DX = 0.0 ! ! A15 A(8,3,11) 95.2537 -DE/DX = 0.0 ! ! A16 A(9,3,11) 115.5071 -DE/DX = 0.0 ! ! A17 A(11,3,17) 85.5825 -DE/DX = 0.0 ! ! A18 A(1,4,3) 118.0433 -DE/DX = 0.0 ! ! A19 A(1,4,6) 120.1479 -DE/DX = 0.0 ! ! A20 A(3,4,6) 120.8878 -DE/DX = 0.0 ! ! A21 A(2,7,8) 107.8555 -DE/DX = 0.0 ! ! A22 A(2,7,18) 87.8092 -DE/DX = 0.0 ! ! A23 A(2,7,19) 101.9351 -DE/DX = 0.0 ! ! A24 A(8,7,18) 131.7684 -DE/DX = 0.0 ! ! A25 A(8,7,19) 109.2202 -DE/DX = 0.0 ! ! A26 A(18,7,19) 111.5723 -DE/DX = 0.0 ! ! A27 A(3,8,7) 107.8677 -DE/DX = 0.0 ! ! A28 A(3,8,20) 101.9484 -DE/DX = 0.0 ! ! A29 A(7,8,17) 131.7337 -DE/DX = 0.0 ! ! A30 A(7,8,20) 109.211 -DE/DX = 0.0 ! ! A31 A(17,8,20) 111.5541 -DE/DX = 0.0 ! ! A32 A(3,11,12) 111.0923 -DE/DX = 0.0 ! ! A33 A(3,11,13) 107.6481 -DE/DX = 0.0 ! ! A34 A(3,11,14) 112.8069 -DE/DX = 0.0 ! ! A35 A(12,11,13) 105.3383 -DE/DX = 0.0 ! ! A36 A(12,11,14) 110.4185 -DE/DX = 0.0 ! ! A37 A(13,11,14) 109.2084 -DE/DX = 0.0 ! ! A38 A(11,12,17) 97.2675 -DE/DX = 0.0 ! ! A39 A(2,14,11) 112.8105 -DE/DX = 0.0 ! ! A40 A(2,14,15) 111.0978 -DE/DX = 0.0 ! ! A41 A(2,14,16) 107.6366 -DE/DX = 0.0 ! ! A42 A(11,14,15) 110.4198 -DE/DX = 0.0 ! ! A43 A(11,14,16) 109.2038 -DE/DX = 0.0 ! ! A44 A(15,14,16) 105.3435 -DE/DX = 0.0 ! ! A45 A(3,17,12) 55.1031 -DE/DX = 0.0 ! ! A46 A(8,17,9) 83.8814 -DE/DX = 0.0 ! ! A47 A(8,17,12) 101.8704 -DE/DX = 0.0 ! ! A48 A(9,17,12) 63.5786 -DE/DX = 0.0 ! ! A49 A(7,19,21) 107.1307 -DE/DX = 0.0 ! ! A50 A(8,20,21) 107.1309 -DE/DX = 0.0 ! ! A51 A(19,21,20) 106.4952 -DE/DX = 0.0 ! ! A52 A(19,21,22) 108.7115 -DE/DX = 0.0 ! ! A53 A(19,21,23) 108.0664 -DE/DX = 0.0 ! ! A54 A(20,21,22) 108.7156 -DE/DX = 0.0 ! ! A55 A(20,21,23) 108.0692 -DE/DX = 0.0 ! ! A56 A(22,21,23) 116.3552 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -65.1022 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -169.0402 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) 35.4274 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 103.9379 -DE/DX = 0.0 ! ! D5 D(5,1,2,10) -0.0002 -DE/DX = 0.0 ! ! D6 D(5,1,2,14) -155.5325 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0278 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 169.1445 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -169.097 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0197 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 57.2553 -DE/DX = 0.0 ! ! D12 D(1,2,7,18) -169.2712 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -57.6797 -DE/DX = 0.0 ! ! D14 D(10,2,7,8) 179.2736 -DE/DX = 0.0 ! ! D15 D(10,2,7,18) -47.2529 -DE/DX = 0.0 ! ! D16 D(10,2,7,19) 64.3386 -DE/DX = 0.0 ! ! D17 D(14,2,7,8) -63.9834 -DE/DX = 0.0 ! ! D18 D(14,2,7,18) 69.49 -DE/DX = 0.0 ! ! D19 D(14,2,7,19) -178.9184 -DE/DX = 0.0 ! ! D20 D(1,2,14,11) -33.751 -DE/DX = 0.0 ! ! D21 D(1,2,14,15) -158.3591 -DE/DX = 0.0 ! ! D22 D(1,2,14,16) 86.7895 -DE/DX = 0.0 ! ! D23 D(7,2,14,11) 68.0593 -DE/DX = 0.0 ! ! D24 D(7,2,14,15) -56.5488 -DE/DX = 0.0 ! ! D25 D(7,2,14,16) -171.4003 -DE/DX = 0.0 ! ! D26 D(10,2,14,11) 169.6351 -DE/DX = 0.0 ! ! D27 D(10,2,14,15) 45.027 -DE/DX = 0.0 ! ! D28 D(10,2,14,16) -69.8244 -DE/DX = 0.0 ! ! D29 D(8,3,4,1) 65.1094 -DE/DX = 0.0 ! ! D30 D(8,3,4,6) -103.9231 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) 169.0769 -DE/DX = 0.0 ! ! D32 D(9,3,4,6) 0.0445 -DE/DX = 0.0 ! ! D33 D(11,3,4,1) -35.444 -DE/DX = 0.0 ! ! D34 D(11,3,4,6) 155.5235 -DE/DX = 0.0 ! ! D35 D(17,3,4,1) 70.9744 -DE/DX = 0.0 ! ! D36 D(17,3,4,6) -98.0581 -DE/DX = 0.0 ! ! D37 D(4,3,8,7) -57.2643 -DE/DX = 0.0 ! ! D38 D(4,3,8,20) 57.6712 -DE/DX = 0.0 ! ! D39 D(9,3,8,7) -179.2783 -DE/DX = 0.0 ! ! D40 D(9,3,8,20) -64.3427 -DE/DX = 0.0 ! ! D41 D(11,3,8,7) 63.9835 -DE/DX = 0.0 ! ! D42 D(11,3,8,20) 178.9191 -DE/DX = 0.0 ! ! D43 D(4,3,11,12) 158.2874 -DE/DX = 0.0 ! ! D44 D(4,3,11,13) -86.8638 -DE/DX = 0.0 ! ! D45 D(4,3,11,14) 33.688 -DE/DX = 0.0 ! ! D46 D(8,3,11,12) 56.4357 -DE/DX = 0.0 ! ! D47 D(8,3,11,13) 171.2846 -DE/DX = 0.0 ! ! D48 D(8,3,11,14) -68.1637 -DE/DX = 0.0 ! ! D49 D(9,3,11,12) -45.1517 -DE/DX = 0.0 ! ! D50 D(9,3,11,13) 69.6972 -DE/DX = 0.0 ! ! D51 D(9,3,11,14) -169.7511 -DE/DX = 0.0 ! ! D52 D(17,3,11,12) 31.1598 -DE/DX = 0.0 ! ! D53 D(17,3,11,13) 146.0087 -DE/DX = 0.0 ! ! D54 D(17,3,11,14) -93.4396 -DE/DX = 0.0 ! ! D55 D(4,3,17,12) -139.8006 -DE/DX = 0.0 ! ! D56 D(11,3,17,12) -16.2244 -DE/DX = 0.0 ! ! D57 D(2,7,8,3) 0.0069 -DE/DX = 0.0 ! ! D58 D(2,7,8,17) 103.6452 -DE/DX = 0.0 ! ! D59 D(2,7,8,20) -110.0333 -DE/DX = 0.0 ! ! D60 D(18,7,8,3) -103.5171 -DE/DX = 0.0 ! ! D61 D(18,7,8,17) 0.1211 -DE/DX = 0.0 ! ! D62 D(18,7,8,20) 146.4426 -DE/DX = 0.0 ! ! D63 D(19,7,8,3) 110.0301 -DE/DX = 0.0 ! ! D64 D(19,7,8,17) -146.3317 -DE/DX = 0.0 ! ! D65 D(19,7,8,20) -0.0102 -DE/DX = 0.0 ! ! D66 D(2,7,19,21) 108.3928 -DE/DX = 0.0 ! ! D67 D(8,7,19,21) -5.5348 -DE/DX = 0.0 ! ! D68 D(18,7,19,21) -159.2255 -DE/DX = 0.0 ! ! D69 D(7,8,17,9) -131.5046 -DE/DX = 0.0 ! ! D70 D(7,8,17,12) -70.1789 -DE/DX = 0.0 ! ! D71 D(20,8,17,9) 82.7605 -DE/DX = 0.0 ! ! D72 D(20,8,17,12) 144.0862 -DE/DX = 0.0 ! ! D73 D(3,8,20,21) -108.393 -DE/DX = 0.0 ! ! D74 D(7,8,20,21) 5.5513 -DE/DX = 0.0 ! ! D75 D(17,8,20,21) 159.1323 -DE/DX = 0.0 ! ! D76 D(3,11,12,17) -31.7933 -DE/DX = 0.0 ! ! D77 D(13,11,12,17) -148.072 -DE/DX = 0.0 ! ! D78 D(14,11,12,17) 94.1442 -DE/DX = 0.0 ! ! D79 D(3,11,14,2) 0.0456 -DE/DX = 0.0 ! ! D80 D(3,11,14,15) 125.0236 -DE/DX = 0.0 ! ! D81 D(3,11,14,16) -119.594 -DE/DX = 0.0 ! ! D82 D(12,11,14,2) -124.9214 -DE/DX = 0.0 ! ! D83 D(12,11,14,15) 0.0566 -DE/DX = 0.0 ! ! D84 D(12,11,14,16) 115.439 -DE/DX = 0.0 ! ! D85 D(13,11,14,2) 119.7006 -DE/DX = 0.0 ! ! D86 D(13,11,14,15) -115.3214 -DE/DX = 0.0 ! ! D87 D(13,11,14,16) 0.061 -DE/DX = 0.0 ! ! D88 D(11,12,17,3) 22.5537 -DE/DX = 0.0 ! ! D89 D(11,12,17,8) -25.2473 -DE/DX = 0.0 ! ! D90 D(11,12,17,9) 51.6876 -DE/DX = 0.0 ! ! D91 D(7,19,21,20) 8.7652 -DE/DX = 0.0 ! ! D92 D(7,19,21,22) -108.2107 -DE/DX = 0.0 ! ! D93 D(7,19,21,23) 124.6682 -DE/DX = 0.0 ! ! D94 D(8,20,21,19) -8.7712 -DE/DX = 0.0 ! ! D95 D(8,20,21,22) 108.202 -DE/DX = 0.0 ! ! D96 D(8,20,21,23) -124.6723 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.048827 -0.152306 0.013393 2 6 0 -1.646491 -0.771995 -1.161958 3 6 0 -1.679520 1.940382 -1.096666 4 6 0 -2.065687 1.255136 0.047411 5 1 0 -2.506984 -0.722801 0.815933 6 1 0 -2.536614 1.775087 0.876444 7 6 0 -3.263527 -0.103583 -2.398783 8 6 0 -3.280048 1.295252 -2.364550 9 1 0 -1.846177 3.014093 -1.173053 10 1 0 -1.787810 -1.844282 -1.290787 11 6 0 -0.579113 1.389211 -1.971789 12 1 0 -0.643213 1.798624 -2.996886 13 1 0 0.388618 1.757382 -1.568193 14 6 0 -0.559992 -0.152798 -2.008377 15 1 0 -0.613505 -0.514608 -3.051810 16 1 0 0.416430 -0.515551 -1.621069 17 1 0 -2.959508 2.031184 -3.076995 18 1 0 -2.924771 -0.796463 -3.145052 19 8 0 -4.387215 -0.598689 -1.702903 20 8 0 -4.415009 1.728902 -1.646030 21 6 0 -5.057765 0.543394 -1.105020 22 1 0 -4.895073 0.518780 -0.019560 23 1 0 -6.102127 0.539116 -1.441212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388286 0.000000 3 C 2.397490 2.713364 0.000000 4 C 1.407953 2.397406 1.388380 0.000000 5 H 1.086022 2.157526 3.381609 2.167396 0.000000 6 H 2.167403 3.381572 2.157567 1.086010 2.498797 7 C 2.701197 2.142736 2.895234 3.043814 3.360087 8 C 3.044001 2.896247 2.141357 2.700711 3.845210 9 H 3.387448 3.791367 1.089250 2.152126 4.284520 10 H 2.152161 1.089205 3.791186 3.387385 2.492629 11 C 2.911576 2.542820 1.510141 2.510985 3.993579 12 H 3.852747 3.313852 2.169070 3.403903 4.936479 13 H 3.476990 3.271765 2.129090 2.980946 4.496652 14 C 2.510813 1.510069 2.542826 2.911298 3.477413 15 H 3.403951 2.169067 3.314507 3.853050 4.311385 16 H 2.980085 2.128894 3.271027 3.475638 3.811598 17 H 3.891974 3.639944 2.359728 3.341119 4.790000 18 H 3.340358 2.359504 3.638249 3.890874 3.983638 19 O 2.934789 2.798969 3.761118 3.448153 3.145664 20 O 3.448397 3.762114 2.798110 2.934538 3.963921 21 C 3.284593 3.656540 3.655705 3.284388 3.435083 22 H 2.924476 3.677561 3.677076 2.924403 2.818251 23 H 4.361557 4.652922 4.652065 4.361368 4.428565 6 7 8 9 10 6 H 0.000000 7 C 3.845116 0.000000 8 C 3.359610 1.399352 0.000000 9 H 2.492444 3.637472 2.535758 0.000000 10 H 4.284557 2.536815 3.638189 4.860152 0.000000 11 C 3.477520 3.101102 2.730959 2.209904 3.518549 12 H 4.311405 3.292745 2.757922 2.500172 4.182301 13 H 3.812289 4.182253 3.782441 2.594180 4.217318 14 C 3.993240 2.732021 3.102001 3.518699 2.209884 15 H 4.936824 2.760073 3.295204 4.183413 2.499645 16 H 4.495004 3.783733 4.182789 4.216456 2.594857 17 H 3.984232 2.260449 1.073275 2.414666 4.425229 18 H 4.789151 1.073198 2.260681 4.424080 2.414312 19 O 3.963908 1.411401 2.291420 4.448574 2.911743 20 O 3.145374 2.291408 1.411545 2.911069 4.449271 21 C 3.435035 2.304711 2.304774 4.052564 4.053161 22 H 2.818415 2.951268 2.951304 4.105229 4.105504 23 H 4.428548 3.063928 3.064053 4.930571 4.931181 11 12 13 14 15 11 C 0.000000 12 H 1.105691 0.000000 13 H 1.111281 1.762821 0.000000 14 C 1.542562 2.189093 2.177708 0.000000 15 H 2.189099 2.314075 2.892630 1.105678 0.000000 16 H 2.177666 2.893289 2.273718 1.111304 1.762892 17 H 2.701830 2.329318 3.682580 3.416050 3.461996 18 H 3.414062 3.458604 4.470699 2.701576 2.330254 19 O 4.304147 4.630233 5.327081 3.865199 4.008429 20 O 3.864661 4.007009 4.804342 4.305025 4.632600 21 C 4.639505 4.964175 5.599231 4.640118 4.965965 22 H 4.816260 5.346101 5.643562 4.816569 5.347360 23 H 5.613185 5.814312 6.605306 5.613882 5.816298 16 17 18 19 20 16 H 0.000000 17 H 4.472419 0.000000 18 H 3.683077 2.828679 0.000000 19 O 4.805061 3.292826 2.063407 0.000000 20 O 5.327382 2.063376 3.293227 2.328451 0.000000 21 C 5.599507 3.241124 3.241390 1.453085 1.453016 22 H 5.643291 3.921950 3.921817 2.083338 2.083330 23 H 6.605774 3.844230 3.844793 2.074609 2.074586 21 22 23 21 C 0.000000 22 H 1.097860 0.000000 23 H 1.097149 1.865070 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 0.600766 -0.704904 1.452072 2 6 0 0.991377 -1.356833 0.290285 3 6 0 0.990055 1.356531 0.291513 4 6 0 0.600359 0.703049 1.452847 5 1 0 0.139105 -1.250899 2.269509 6 1 0 0.138676 1.247897 2.271020 7 6 0 -0.622530 -0.698964 -0.956241 8 6 0 -0.622697 0.700387 -0.955049 9 1 0 0.835569 2.430013 0.190342 10 1 0 0.837140 -2.430138 0.187361 11 6 0 2.080632 0.772030 -0.574239 12 1 0 2.017353 1.157845 -1.608500 13 1 0 3.054109 1.138296 -0.182914 14 6 0 2.081729 -0.770531 -0.574407 15 1 0 2.020022 -1.156229 -1.608793 16 1 0 3.055357 -1.135422 -0.182106 17 1 0 -0.296379 1.415496 -1.685840 18 1 0 -0.294697 -1.413182 -1.687112 19 8 0 -1.749207 -1.164337 -0.244848 20 8 0 -1.749789 1.164113 -0.242953 21 6 0 -2.404170 -0.000698 0.328235 22 1 0 -2.237613 -0.001575 1.413387 23 1 0 -3.449793 -0.000711 -0.004042 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534510 1.0812764 0.9941404 ********************************************************************** 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 -- -1.16556 -1.08678 -1.05741 -0.96427 -0.95369 Alpha occ. eigenvalues -- -0.94493 -0.86780 -0.80106 -0.78772 -0.76551 Alpha occ. eigenvalues -- -0.65826 -0.63424 -0.62155 -0.60249 -0.58368 Alpha occ. eigenvalues -- -0.56779 -0.55262 -0.52881 -0.50294 -0.49928 Alpha occ. eigenvalues -- -0.49386 -0.48621 -0.46379 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42392 -0.38880 -0.30846 -0.29895 Alpha virt. eigenvalues -- 0.01632 0.01787 0.06115 0.08347 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14881 0.16244 0.16811 Alpha virt. eigenvalues -- 0.17374 0.18489 0.18558 0.18863 0.19230 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20837 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23602 0.23953 Alpha virt. eigenvalues -- 0.24107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16556 -1.08678 -1.05741 -0.96427 -0.95369 1 1 C 1S 0.07829 0.31895 -0.02262 0.34754 -0.26084 2 1PX -0.00693 0.04182 0.00274 -0.00620 0.03278 3 1PY 0.01520 0.05635 0.01634 0.08216 -0.06053 4 1PZ -0.03266 -0.10648 0.01279 0.00616 -0.00127 5 2 C 1S 0.07841 0.34277 -0.04743 0.07266 -0.02247 6 1PX -0.01940 0.03419 0.01564 -0.03917 0.12769 7 1PY 0.02804 0.10657 0.00216 0.03769 -0.01310 8 1PZ -0.00055 0.01504 0.00396 0.14886 -0.11346 9 3 C 1S 0.07846 0.34280 0.04730 0.07118 -0.02366 10 1PX -0.01942 0.03428 -0.01571 -0.03912 0.12760 11 1PY -0.02805 -0.10654 0.00222 -0.03790 0.01328 12 1PZ -0.00059 0.01489 -0.00397 0.14882 -0.11345 13 4 C 1S 0.07831 0.31893 0.02248 0.34681 -0.26138 14 1PX -0.00693 0.04181 -0.00279 -0.00626 0.03267 15 1PY -0.01516 -0.05621 0.01638 -0.08268 0.06017 16 1PZ -0.03269 -0.10655 -0.01273 0.00638 -0.00096 17 5 H 1S 0.02533 0.09113 -0.01100 0.14489 -0.11108 18 6 H 1S 0.02533 0.09112 0.01097 0.14457 -0.11131 19 7 C 1S 0.29776 0.08218 -0.15941 -0.34008 -0.26019 20 1PX -0.13716 0.09794 0.12174 -0.00275 0.00104 21 1PY 0.07161 0.01750 0.11280 -0.07188 -0.05848 22 1PZ 0.09580 -0.00358 -0.07627 0.05876 0.00775 23 8 C 1S 0.29767 0.08236 0.15949 -0.34032 -0.26038 24 1PX -0.13705 0.09790 -0.12185 -0.00287 0.00094 25 1PY -0.07188 -0.01735 0.11252 0.07162 0.05833 26 1PZ 0.09561 -0.00352 0.07643 0.05891 0.00784 27 9 H 1S 0.02763 0.10994 0.02646 0.00866 -0.00959 28 10 H 1S 0.02761 0.10992 -0.02649 0.00933 -0.00903 29 11 C 1S 0.05194 0.35854 0.01624 -0.16261 0.36108 30 1PX -0.01962 -0.06172 -0.00806 -0.01077 0.05280 31 1PY -0.00819 -0.05606 0.01026 0.02717 -0.06903 32 1PZ 0.00952 0.05336 0.00311 0.05518 -0.03089 33 12 H 1S 0.02105 0.13601 0.00912 -0.10000 0.16244 34 13 H 1S 0.01687 0.13860 0.00623 -0.06380 0.16922 35 14 C 1S 0.05192 0.35852 -0.01646 -0.16177 0.36175 36 1PX -0.01962 -0.06180 0.00806 -0.01098 0.05251 37 1PY 0.00817 0.05597 0.01023 -0.02770 0.06872 38 1PZ 0.00952 0.05337 -0.00313 0.05533 -0.03074 39 15 H 1S 0.02103 0.13597 -0.00920 -0.09957 0.16280 40 16 H 1S 0.01687 0.13862 -0.00632 -0.06339 0.16950 41 17 H 1S 0.07466 0.05560 0.06660 -0.15779 -0.09797 42 18 H 1S 0.07466 0.05559 -0.06661 -0.15754 -0.09779 43 19 O 1S 0.46996 -0.14668 -0.62332 0.04728 0.07242 44 1PX 0.06624 0.03273 -0.06260 -0.16030 -0.15752 45 1PY 0.21028 -0.05234 -0.08793 0.04646 0.05125 46 1PZ -0.02396 -0.00933 0.02658 0.13815 0.10536 47 20 O 1S 0.46966 -0.14631 0.62355 0.04746 0.07261 48 1PX 0.06627 0.03277 0.06256 -0.16040 -0.15761 49 1PY -0.21017 0.05232 -0.08806 -0.04682 -0.05155 50 1PZ -0.02424 -0.00928 -0.02664 0.13813 0.10532 51 21 C 1S 0.32745 -0.12249 0.00022 0.32595 0.30483 52 1PX 0.15187 -0.02440 -0.00001 -0.02605 -0.03260 53 1PY 0.00009 0.00003 0.24859 0.00004 0.00006 54 1PZ -0.11811 0.03798 0.00015 0.03214 0.00048 55 22 H 1S 0.10657 -0.03308 0.00008 0.16316 0.12529 56 23 H 1S 0.09841 -0.04770 0.00008 0.15059 0.14904 6 7 8 9 10 O O O O O Eigenvalues -- -0.94493 -0.86780 -0.80106 -0.78772 -0.76551 1 1 C 1S -0.22629 -0.04012 -0.13026 0.27377 -0.19908 2 1PX -0.03167 -0.01983 -0.01671 -0.02368 0.07307 3 1PY 0.16125 -0.00351 0.08819 -0.18279 -0.22213 4 1PZ 0.09496 -0.00563 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C 1S 1.12969 24 1PX 0.88910 25 1PY 0.97608 26 1PZ 0.99899 27 9 H 1S 0.86795 28 10 H 1S 0.86793 29 11 C 1S 1.08632 30 1PX 1.07751 31 1PY 1.00098 32 1PZ 1.09978 33 12 H 1S 0.87073 34 13 H 1S 0.85783 35 14 C 1S 1.08630 36 1PX 1.07748 37 1PY 1.00088 38 1PZ 1.09984 39 15 H 1S 0.87073 40 16 H 1S 0.85781 41 17 H 1S 0.82536 42 18 H 1S 0.82531 43 19 O 1S 1.85723 44 1PX 1.45268 45 1PY 1.40167 46 1PZ 1.71421 47 20 O 1S 1.85725 48 1PX 1.45271 49 1PY 1.40140 50 1PZ 1.71460 51 21 C 1S 1.12670 52 1PX 0.96824 53 1PY 0.68783 54 1PZ 1.00379 55 22 H 1S 0.87368 56 23 H 1S 0.87189 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.174307 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.096850 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.096423 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.174660 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856698 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856672 7 C 0.000000 0.000000 0.000000 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H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857827 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.264512 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.870734 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.857811 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.825361 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825310 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.425804 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425963 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.786565 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.873684 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.871890 Mulliken charges: 1 1 C -0.174307 2 C -0.096850 3 C -0.096423 4 C -0.174660 5 H 0.143302 6 H 0.143328 7 C 0.006135 8 C 0.006143 9 H 0.132046 10 H 0.132072 11 C -0.264599 12 H 0.129274 13 H 0.142173 14 C -0.264512 15 H 0.129266 16 H 0.142189 17 H 0.174639 18 H 0.174690 19 O -0.425804 20 O -0.425963 21 C 0.213435 22 H 0.126316 23 H 0.128110 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031005 2 C 0.035223 3 C 0.035623 4 C -0.031333 7 C 0.180825 8 C 0.180782 11 C 0.006848 14 C 0.006943 19 O -0.425804 20 O -0.425963 21 C 0.467861 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1540 Y= 0.0002 Z= -0.8200 Tot= 1.4157 N-N= 3.821341030316D+02 E-N=-6.880609354707D+02 KE=-3.752875045081D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165556 -1.023670 2 O -1.086776 -1.118420 3 O -1.057407 -0.868330 4 O -0.964268 -0.969561 5 O -0.953688 -0.967524 6 O -0.944928 -0.984038 7 O -0.867802 -0.803177 8 O -0.801062 -0.735964 9 O -0.787720 -0.817682 10 O -0.765507 -0.794919 11 O -0.658258 -0.633332 12 O -0.634243 -0.606804 13 O -0.621554 -0.602715 14 O -0.602485 -0.640970 15 O -0.583678 -0.555633 16 O -0.567789 -0.543441 17 O -0.552625 -0.507298 18 O -0.528812 -0.499505 19 O -0.502938 -0.527603 20 O -0.499281 -0.493956 21 O -0.493861 -0.487862 22 O -0.486213 -0.342745 23 O -0.463787 -0.415859 24 O -0.461721 -0.470797 25 O -0.443939 -0.403867 26 O -0.429392 -0.448080 27 O -0.423917 -0.445381 28 O -0.388799 -0.382046 29 O -0.308458 -0.370861 30 O -0.298951 -0.302337 31 V 0.016323 -0.300393 32 V 0.017873 -0.285221 33 V 0.061146 -0.190747 34 V 0.083467 -0.151126 35 V 0.089336 -0.257390 36 V 0.113461 -0.133732 37 V 0.143961 -0.214544 38 V 0.148809 -0.227467 39 V 0.162436 -0.159739 40 V 0.168108 -0.154205 41 V 0.173740 -0.219002 42 V 0.184891 -0.270748 43 V 0.185577 -0.196646 44 V 0.188628 -0.267237 45 V 0.192296 -0.245687 46 V 0.199760 -0.225998 47 V 0.207500 -0.259822 48 V 0.208367 -0.240244 49 V 0.212159 -0.257046 50 V 0.217979 -0.270273 51 V 0.219136 -0.261647 52 V 0.227078 -0.263244 53 V 0.230029 -0.261823 54 V 0.236024 -0.243486 55 V 0.239529 -0.246720 56 V 0.241068 -0.215540 Total kinetic energy from orbitals=-3.752875045081D+01 1|1| IMPERIAL COLLEGE-CHWS-293|FTS|RPM6|ZDO|C9H12O2|CYY113|31-Oct-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||Title Card Required||0,1|C,-2.0488266145, -0.152305551,0.0133927446|C,-1.6464907575,-0.7719950213,-1.161957691|C ,-1.679520481,1.9403821862,-1.0966661029|C,-2.0656868136,1.2551359443, 0.0474108079|H,-2.5069841333,-0.7228013674,0.8159325828|H,-2.536613788 5,1.7750866145,0.8764442854|C,-3.2635269452,-0.1035833026,-2.398783323 9|C,-3.2800480758,1.2952521935,-2.3645500554|H,-1.8461768272,3.0140934 583,-1.1730525903|H,-1.7878095533,-1.8442817986,-1.2907871011|C,-0.579 1134916,1.3892107591,-1.9717894114|H,-0.6432125918,1.7986244625,-2.996 8864726|H,0.3886182475,1.7573820671,-1.5681934386|C,-0.5599923517,-0.1 527982912,-2.0083768091|H,-0.6135052339,-0.5146083208,-3.0518103659|H, 0.41642992,-0.5155512256,-1.6210694609|H,-2.9595075386,2.0311839671,-3 .076994968|H,-2.9247708291,-0.796462809,-3.1450518074|O,-4.3872148427, -0.5986885003,-1.7029030756|O,-4.415008965,1.728901893,-1.6460302969|C ,-5.0577646798,0.5433944687,-1.1050199253|H,-4.8950730911,0.5187795254 ,-0.0195601878|H,-6.1021266825,0.5391160979,-1.4412123365||Version=EM6 4W-G09RevD.01|State=1-A|HF=-0.0061537|RMSD=8.393e-009|RMSF=1.289e-005| Dipole=0.4551173,0.0129692,-0.3207942|PG=C01 [X(C9H12O2)]||@ THOSE WITH THE GOLD MAKE THE RULES. -- PETER'S GOLDEN RULE Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 23:05:51 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=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=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\endo rerun\ts.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.0488266145,-0.152305551,0.0133927446 C,0,-1.6464907575,-0.7719950213,-1.161957691 C,0,-1.679520481,1.9403821862,-1.0966661029 C,0,-2.0656868136,1.2551359443,0.0474108079 H,0,-2.5069841333,-0.7228013674,0.8159325828 H,0,-2.5366137885,1.7750866145,0.8764442854 C,0,-3.2635269452,-0.1035833026,-2.3987833239 C,0,-3.2800480758,1.2952521935,-2.3645500554 H,0,-1.8461768272,3.0140934583,-1.1730525903 H,0,-1.7878095533,-1.8442817986,-1.2907871011 C,0,-0.5791134916,1.3892107591,-1.9717894114 H,0,-0.6432125918,1.7986244625,-2.9968864726 H,0,0.3886182475,1.7573820671,-1.5681934386 C,0,-0.5599923517,-0.1527982912,-2.0083768091 H,0,-0.6135052339,-0.5146083208,-3.0518103659 H,0,0.41642992,-0.5155512256,-1.6210694609 H,0,-2.9595075386,2.0311839671,-3.076994968 H,0,-2.9247708291,-0.796462809,-3.1450518074 O,0,-4.3872148427,-0.5986885003,-1.7029030756 O,0,-4.415008965,1.728901893,-1.6460302969 C,0,-5.0577646798,0.5433944687,-1.1050199253 H,0,-4.8950730911,0.5187795254,-0.0195601878 H,0,-6.1021266825,0.5391160979,-1.4412123365 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3883 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.408 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.1427 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.5101 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3884 calculate D2E/DX2 analytically ! ! R8 R(3,8) 2.1414 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0892 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.5101 calculate D2E/DX2 analytically ! ! R11 R(3,17) 2.3597 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.086 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.3994 calculate D2E/DX2 analytically ! ! R14 R(7,18) 1.0732 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.4114 calculate D2E/DX2 analytically ! ! R16 R(8,17) 1.0733 calculate D2E/DX2 analytically ! ! R17 R(8,20) 1.4115 calculate D2E/DX2 analytically ! ! R18 R(9,17) 2.4147 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.1057 calculate D2E/DX2 analytically ! ! R20 R(11,13) 1.1113 calculate D2E/DX2 analytically ! ! R21 R(11,14) 1.5426 calculate D2E/DX2 analytically ! ! R22 R(12,17) 2.3293 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.1057 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.1113 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.4531 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.453 calculate D2E/DX2 analytically ! ! R27 R(21,22) 1.0979 calculate D2E/DX2 analytically ! ! R28 R(21,23) 1.0971 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.043 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.891 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1463 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 97.5121 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 120.1306 calculate D2E/DX2 analytically ! ! A6 A(1,2,14) 120.002 calculate D2E/DX2 analytically ! ! A7 A(7,2,10) 98.1006 calculate D2E/DX2 analytically ! ! A8 A(7,2,14) 95.2515 calculate D2E/DX2 analytically ! ! A9 A(10,2,14) 115.514 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 97.5458 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 120.1158 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 120.0043 calculate D2E/DX2 analytically ! ! A13 A(4,3,17) 124.0328 calculate D2E/DX2 analytically ! ! A14 A(8,3,9) 98.1111 calculate D2E/DX2 analytically ! ! A15 A(8,3,11) 95.2537 calculate D2E/DX2 analytically ! ! A16 A(9,3,11) 115.5071 calculate D2E/DX2 analytically ! ! A17 A(11,3,17) 85.5825 calculate D2E/DX2 analytically ! ! A18 A(1,4,3) 118.0433 calculate D2E/DX2 analytically ! ! A19 A(1,4,6) 120.1479 calculate D2E/DX2 analytically ! ! A20 A(3,4,6) 120.8878 calculate D2E/DX2 analytically ! ! A21 A(2,7,8) 107.8555 calculate D2E/DX2 analytically ! ! A22 A(2,7,18) 87.8092 calculate D2E/DX2 analytically ! ! A23 A(2,7,19) 101.9351 calculate D2E/DX2 analytically ! ! A24 A(8,7,18) 131.7684 calculate D2E/DX2 analytically ! ! A25 A(8,7,19) 109.2202 calculate D2E/DX2 analytically ! ! A26 A(18,7,19) 111.5723 calculate D2E/DX2 analytically ! ! A27 A(3,8,7) 107.8677 calculate D2E/DX2 analytically ! ! A28 A(3,8,20) 101.9484 calculate D2E/DX2 analytically ! ! A29 A(7,8,17) 131.7337 calculate D2E/DX2 analytically ! ! A30 A(7,8,20) 109.211 calculate D2E/DX2 analytically ! ! A31 A(17,8,20) 111.5541 calculate D2E/DX2 analytically ! ! A32 A(3,11,12) 111.0923 calculate D2E/DX2 analytically ! ! A33 A(3,11,13) 107.6481 calculate D2E/DX2 analytically ! ! A34 A(3,11,14) 112.8069 calculate D2E/DX2 analytically ! ! A35 A(12,11,13) 105.3383 calculate D2E/DX2 analytically ! ! A36 A(12,11,14) 110.4185 calculate D2E/DX2 analytically ! ! A37 A(13,11,14) 109.2084 calculate D2E/DX2 analytically ! ! A38 A(11,12,17) 97.2675 calculate D2E/DX2 analytically ! ! A39 A(2,14,11) 112.8105 calculate D2E/DX2 analytically ! ! A40 A(2,14,15) 111.0978 calculate D2E/DX2 analytically ! ! A41 A(2,14,16) 107.6366 calculate D2E/DX2 analytically ! ! A42 A(11,14,15) 110.4198 calculate D2E/DX2 analytically ! ! A43 A(11,14,16) 109.2038 calculate D2E/DX2 analytically ! ! A44 A(15,14,16) 105.3435 calculate D2E/DX2 analytically ! ! A45 A(3,17,12) 55.1031 calculate D2E/DX2 analytically ! ! A46 A(8,17,9) 83.8814 calculate D2E/DX2 analytically ! ! A47 A(8,17,12) 101.8704 calculate D2E/DX2 analytically ! ! A48 A(9,17,12) 63.5786 calculate D2E/DX2 analytically ! ! A49 A(7,19,21) 107.1307 calculate D2E/DX2 analytically ! ! A50 A(8,20,21) 107.1309 calculate D2E/DX2 analytically ! ! A51 A(19,21,20) 106.4952 calculate D2E/DX2 analytically ! ! A52 A(19,21,22) 108.7115 calculate D2E/DX2 analytically ! ! A53 A(19,21,23) 108.0664 calculate D2E/DX2 analytically ! ! A54 A(20,21,22) 108.7156 calculate D2E/DX2 analytically ! ! A55 A(20,21,23) 108.0692 calculate D2E/DX2 analytically ! ! A56 A(22,21,23) 116.3552 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -65.1022 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) -169.0402 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,14) 35.4274 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 103.9379 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,10) -0.0002 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,14) -155.5325 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0278 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 169.1445 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -169.097 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0197 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 57.2553 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,18) -169.2712 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -57.6797 calculate D2E/DX2 analytically ! ! D14 D(10,2,7,8) 179.2736 calculate D2E/DX2 analytically ! ! D15 D(10,2,7,18) -47.2529 calculate D2E/DX2 analytically ! ! D16 D(10,2,7,19) 64.3386 calculate D2E/DX2 analytically ! ! D17 D(14,2,7,8) -63.9834 calculate D2E/DX2 analytically ! ! D18 D(14,2,7,18) 69.49 calculate D2E/DX2 analytically ! ! D19 D(14,2,7,19) -178.9184 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,11) -33.751 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,15) -158.3591 calculate D2E/DX2 analytically ! ! D22 D(1,2,14,16) 86.7895 calculate D2E/DX2 analytically ! ! D23 D(7,2,14,11) 68.0593 calculate D2E/DX2 analytically ! ! D24 D(7,2,14,15) -56.5488 calculate D2E/DX2 analytically ! ! D25 D(7,2,14,16) -171.4003 calculate D2E/DX2 analytically ! ! D26 D(10,2,14,11) 169.6351 calculate D2E/DX2 analytically ! ! D27 D(10,2,14,15) 45.027 calculate D2E/DX2 analytically ! ! D28 D(10,2,14,16) -69.8244 calculate D2E/DX2 analytically ! ! D29 D(8,3,4,1) 65.1094 calculate D2E/DX2 analytically ! ! D30 D(8,3,4,6) -103.9231 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) 169.0769 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,6) 0.0445 calculate D2E/DX2 analytically ! ! D33 D(11,3,4,1) -35.444 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,6) 155.5235 calculate D2E/DX2 analytically ! ! D35 D(17,3,4,1) 70.9744 calculate D2E/DX2 analytically ! ! D36 D(17,3,4,6) -98.0581 calculate D2E/DX2 analytically ! ! D37 D(4,3,8,7) -57.2643 calculate D2E/DX2 analytically ! ! D38 D(4,3,8,20) 57.6712 calculate D2E/DX2 analytically ! ! D39 D(9,3,8,7) -179.2783 calculate D2E/DX2 analytically ! ! D40 D(9,3,8,20) -64.3427 calculate D2E/DX2 analytically ! ! D41 D(11,3,8,7) 63.9835 calculate D2E/DX2 analytically ! ! D42 D(11,3,8,20) 178.9191 calculate D2E/DX2 analytically ! ! D43 D(4,3,11,12) 158.2874 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,13) -86.8638 calculate D2E/DX2 analytically ! ! D45 D(4,3,11,14) 33.688 calculate D2E/DX2 analytically ! ! D46 D(8,3,11,12) 56.4357 calculate D2E/DX2 analytically ! ! D47 D(8,3,11,13) 171.2846 calculate D2E/DX2 analytically ! ! D48 D(8,3,11,14) -68.1637 calculate D2E/DX2 analytically ! ! D49 D(9,3,11,12) -45.1517 calculate D2E/DX2 analytically ! ! D50 D(9,3,11,13) 69.6972 calculate D2E/DX2 analytically ! ! D51 D(9,3,11,14) -169.7511 calculate D2E/DX2 analytically ! ! D52 D(17,3,11,12) 31.1598 calculate D2E/DX2 analytically ! ! D53 D(17,3,11,13) 146.0087 calculate D2E/DX2 analytically ! ! D54 D(17,3,11,14) -93.4396 calculate D2E/DX2 analytically ! ! D55 D(4,3,17,12) -139.8006 calculate D2E/DX2 analytically ! ! D56 D(11,3,17,12) -16.2244 calculate D2E/DX2 analytically ! ! D57 D(2,7,8,3) 0.0069 calculate D2E/DX2 analytically ! ! D58 D(2,7,8,17) 103.6452 calculate D2E/DX2 analytically ! ! D59 D(2,7,8,20) -110.0333 calculate D2E/DX2 analytically ! ! D60 D(18,7,8,3) -103.5171 calculate D2E/DX2 analytically ! ! D61 D(18,7,8,17) 0.1211 calculate D2E/DX2 analytically ! ! D62 D(18,7,8,20) 146.4426 calculate D2E/DX2 analytically ! ! D63 D(19,7,8,3) 110.0301 calculate D2E/DX2 analytically ! ! D64 D(19,7,8,17) -146.3317 calculate D2E/DX2 analytically ! ! D65 D(19,7,8,20) -0.0102 calculate D2E/DX2 analytically ! ! D66 D(2,7,19,21) 108.3928 calculate D2E/DX2 analytically ! ! D67 D(8,7,19,21) -5.5348 calculate D2E/DX2 analytically ! ! D68 D(18,7,19,21) -159.2255 calculate D2E/DX2 analytically ! ! D69 D(7,8,17,9) -131.5046 calculate D2E/DX2 analytically ! ! D70 D(7,8,17,12) -70.1789 calculate D2E/DX2 analytically ! ! D71 D(20,8,17,9) 82.7605 calculate D2E/DX2 analytically ! ! D72 D(20,8,17,12) 144.0862 calculate D2E/DX2 analytically ! ! D73 D(3,8,20,21) -108.393 calculate D2E/DX2 analytically ! ! D74 D(7,8,20,21) 5.5513 calculate D2E/DX2 analytically ! ! D75 D(17,8,20,21) 159.1323 calculate D2E/DX2 analytically ! ! D76 D(3,11,12,17) -31.7933 calculate D2E/DX2 analytically ! ! D77 D(13,11,12,17) -148.072 calculate D2E/DX2 analytically ! ! D78 D(14,11,12,17) 94.1442 calculate D2E/DX2 analytically ! ! D79 D(3,11,14,2) 0.0456 calculate D2E/DX2 analytically ! ! D80 D(3,11,14,15) 125.0236 calculate D2E/DX2 analytically ! ! D81 D(3,11,14,16) -119.594 calculate D2E/DX2 analytically ! ! D82 D(12,11,14,2) -124.9214 calculate D2E/DX2 analytically ! ! D83 D(12,11,14,15) 0.0566 calculate D2E/DX2 analytically ! ! D84 D(12,11,14,16) 115.439 calculate D2E/DX2 analytically ! ! D85 D(13,11,14,2) 119.7006 calculate D2E/DX2 analytically ! ! D86 D(13,11,14,15) -115.3214 calculate D2E/DX2 analytically ! ! D87 D(13,11,14,16) 0.061 calculate D2E/DX2 analytically ! ! D88 D(11,12,17,3) 22.5537 calculate D2E/DX2 analytically ! ! D89 D(11,12,17,8) -25.2473 calculate D2E/DX2 analytically ! ! D90 D(11,12,17,9) 51.6876 calculate D2E/DX2 analytically ! ! D91 D(7,19,21,20) 8.7652 calculate D2E/DX2 analytically ! ! D92 D(7,19,21,22) -108.2107 calculate D2E/DX2 analytically ! ! D93 D(7,19,21,23) 124.6682 calculate D2E/DX2 analytically ! ! D94 D(8,20,21,19) -8.7712 calculate D2E/DX2 analytically ! ! D95 D(8,20,21,22) 108.202 calculate D2E/DX2 analytically ! ! D96 D(8,20,21,23) -124.6723 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.048827 -0.152306 0.013393 2 6 0 -1.646491 -0.771995 -1.161958 3 6 0 -1.679520 1.940382 -1.096666 4 6 0 -2.065687 1.255136 0.047411 5 1 0 -2.506984 -0.722801 0.815933 6 1 0 -2.536614 1.775087 0.876444 7 6 0 -3.263527 -0.103583 -2.398783 8 6 0 -3.280048 1.295252 -2.364550 9 1 0 -1.846177 3.014093 -1.173053 10 1 0 -1.787810 -1.844282 -1.290787 11 6 0 -0.579113 1.389211 -1.971789 12 1 0 -0.643213 1.798624 -2.996886 13 1 0 0.388618 1.757382 -1.568193 14 6 0 -0.559992 -0.152798 -2.008377 15 1 0 -0.613505 -0.514608 -3.051810 16 1 0 0.416430 -0.515551 -1.621069 17 1 0 -2.959508 2.031184 -3.076995 18 1 0 -2.924771 -0.796463 -3.145052 19 8 0 -4.387215 -0.598689 -1.702903 20 8 0 -4.415009 1.728902 -1.646030 21 6 0 -5.057765 0.543394 -1.105020 22 1 0 -4.895073 0.518780 -0.019560 23 1 0 -6.102127 0.539116 -1.441212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388286 0.000000 3 C 2.397490 2.713364 0.000000 4 C 1.407953 2.397406 1.388380 0.000000 5 H 1.086022 2.157526 3.381609 2.167396 0.000000 6 H 2.167403 3.381572 2.157567 1.086010 2.498797 7 C 2.701197 2.142736 2.895234 3.043814 3.360087 8 C 3.044001 2.896247 2.141357 2.700711 3.845210 9 H 3.387448 3.791367 1.089250 2.152126 4.284520 10 H 2.152161 1.089205 3.791186 3.387385 2.492629 11 C 2.911576 2.542820 1.510141 2.510985 3.993579 12 H 3.852747 3.313852 2.169070 3.403903 4.936479 13 H 3.476990 3.271765 2.129090 2.980946 4.496652 14 C 2.510813 1.510069 2.542826 2.911298 3.477413 15 H 3.403951 2.169067 3.314507 3.853050 4.311385 16 H 2.980085 2.128894 3.271027 3.475638 3.811598 17 H 3.891974 3.639944 2.359728 3.341119 4.790000 18 H 3.340358 2.359504 3.638249 3.890874 3.983638 19 O 2.934789 2.798969 3.761118 3.448153 3.145664 20 O 3.448397 3.762114 2.798110 2.934538 3.963921 21 C 3.284593 3.656540 3.655705 3.284388 3.435083 22 H 2.924476 3.677561 3.677076 2.924403 2.818251 23 H 4.361557 4.652922 4.652065 4.361368 4.428565 6 7 8 9 10 6 H 0.000000 7 C 3.845116 0.000000 8 C 3.359610 1.399352 0.000000 9 H 2.492444 3.637472 2.535758 0.000000 10 H 4.284557 2.536815 3.638189 4.860152 0.000000 11 C 3.477520 3.101102 2.730959 2.209904 3.518549 12 H 4.311405 3.292745 2.757922 2.500172 4.182301 13 H 3.812289 4.182253 3.782441 2.594180 4.217318 14 C 3.993240 2.732021 3.102001 3.518699 2.209884 15 H 4.936824 2.760073 3.295204 4.183413 2.499645 16 H 4.495004 3.783733 4.182789 4.216456 2.594857 17 H 3.984232 2.260449 1.073275 2.414666 4.425229 18 H 4.789151 1.073198 2.260681 4.424080 2.414312 19 O 3.963908 1.411401 2.291420 4.448574 2.911743 20 O 3.145374 2.291408 1.411545 2.911069 4.449271 21 C 3.435035 2.304711 2.304774 4.052564 4.053161 22 H 2.818415 2.951268 2.951304 4.105229 4.105504 23 H 4.428548 3.063928 3.064053 4.930571 4.931181 11 12 13 14 15 11 C 0.000000 12 H 1.105691 0.000000 13 H 1.111281 1.762821 0.000000 14 C 1.542562 2.189093 2.177708 0.000000 15 H 2.189099 2.314075 2.892630 1.105678 0.000000 16 H 2.177666 2.893289 2.273718 1.111304 1.762892 17 H 2.701830 2.329318 3.682580 3.416050 3.461996 18 H 3.414062 3.458604 4.470699 2.701576 2.330254 19 O 4.304147 4.630233 5.327081 3.865199 4.008429 20 O 3.864661 4.007009 4.804342 4.305025 4.632600 21 C 4.639505 4.964175 5.599231 4.640118 4.965965 22 H 4.816260 5.346101 5.643562 4.816569 5.347360 23 H 5.613185 5.814312 6.605306 5.613882 5.816298 16 17 18 19 20 16 H 0.000000 17 H 4.472419 0.000000 18 H 3.683077 2.828679 0.000000 19 O 4.805061 3.292826 2.063407 0.000000 20 O 5.327382 2.063376 3.293227 2.328451 0.000000 21 C 5.599507 3.241124 3.241390 1.453085 1.453016 22 H 5.643291 3.921950 3.921817 2.083338 2.083330 23 H 6.605774 3.844230 3.844793 2.074609 2.074586 21 22 23 21 C 0.000000 22 H 1.097860 0.000000 23 H 1.097149 1.865070 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 0.600766 -0.704904 1.452072 2 6 0 0.991377 -1.356833 0.290285 3 6 0 0.990055 1.356531 0.291513 4 6 0 0.600359 0.703049 1.452847 5 1 0 0.139105 -1.250899 2.269509 6 1 0 0.138676 1.247897 2.271020 7 6 0 -0.622530 -0.698964 -0.956241 8 6 0 -0.622697 0.700387 -0.955049 9 1 0 0.835569 2.430013 0.190342 10 1 0 0.837140 -2.430138 0.187361 11 6 0 2.080632 0.772030 -0.574239 12 1 0 2.017353 1.157845 -1.608500 13 1 0 3.054109 1.138296 -0.182914 14 6 0 2.081729 -0.770531 -0.574407 15 1 0 2.020022 -1.156229 -1.608793 16 1 0 3.055357 -1.135422 -0.182106 17 1 0 -0.296379 1.415496 -1.685840 18 1 0 -0.294697 -1.413182 -1.687112 19 8 0 -1.749207 -1.164337 -0.244848 20 8 0 -1.749789 1.164113 -0.242953 21 6 0 -2.404170 -0.000698 0.328235 22 1 0 -2.237613 -0.001575 1.413387 23 1 0 -3.449793 -0.000711 -0.004042 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534510 1.0812764 0.9941404 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.135282704201 -1.332076307610 2.744019210708 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.873431870540 -2.564042029797 0.548559201404 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.870932439331 2.563471650739 0.550879404773 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.134513560946 1.328569700921 2.745482976516 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 0.262869648300 -2.363856879081 4.288750663882 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 0.262059912608 2.358183236587 4.291606097997 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 -1.176412149534 -1.320850575962 -1.807034243811 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 23 - 26 -1.176727628527 1.323540212006 -1.804781487295 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.578997072912 4.592058878584 0.359694867418 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 1.581965841514 -4.592295318654 0.354061182570 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 3.931823955633 1.458924748514 -1.085155309664 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 3.812245613520 2.188010297451 -3.039624213129 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 34 - 34 5.771428868040 2.151068096995 -0.345656560712 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 35 - 38 3.933897764512 -1.456093388403 -1.085472735236 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 3.817289262027 -2.184955562333 -3.040178303651 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 5.773788434740 -2.145635960929 -0.344130575735 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 41 - 41 -0.560075182071 2.674899569315 -3.185776463700 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 42 - 42 -0.556896348282 -2.670527499070 -3.188179390597 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O19 Shell 19 SP 6 bf 43 - 46 -3.305522444924 -2.200277684723 -0.462695128179 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O20 Shell 20 SP 6 bf 47 - 50 -3.306622110001 2.199855426671 -0.459113924143 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C21 Shell 21 SP 6 bf 51 - 54 -4.543222222111 -0.001319163485 0.620274358254 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H22 Shell 22 S 6 bf 55 - 55 -4.228474890498 -0.002976253208 2.670914786711 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 -6.519163563351 -0.001343622773 -0.007637926370 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 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 382.1341030316 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: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\endo rerun\ts.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=911009. 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) = -0.615368984489E-02 A.U. after 2 cycles NFock= 1 Conv=0.13D-08 -V/T= 0.9998 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=2.48D-01 Max=4.08D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.13D-02 Max=2.30D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.18D-03 Max=5.54D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=8.35D-04 Max=9.97D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.75D-04 Max=3.01D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=3.09D-05 Max=4.61D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=6.25D-06 Max=5.95D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 71 RMS=8.89D-07 Max=6.57D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.48D-07 Max=1.94D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 11 RMS=2.66D-08 Max=3.59D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=6.32D-09 Max=1.32D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=3.26D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 82.26 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 -- -1.16556 -1.08678 -1.05741 -0.96427 -0.95369 Alpha occ. eigenvalues -- -0.94493 -0.86780 -0.80106 -0.78772 -0.76551 Alpha occ. eigenvalues -- -0.65826 -0.63424 -0.62155 -0.60249 -0.58368 Alpha occ. eigenvalues -- -0.56779 -0.55262 -0.52881 -0.50294 -0.49928 Alpha occ. eigenvalues -- -0.49386 -0.48621 -0.46379 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42392 -0.38880 -0.30846 -0.29895 Alpha virt. eigenvalues -- 0.01632 0.01787 0.06115 0.08347 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14881 0.16244 0.16811 Alpha virt. eigenvalues -- 0.17374 0.18489 0.18558 0.18863 0.19230 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20837 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23602 0.23953 Alpha virt. eigenvalues -- 0.24107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16556 -1.08678 -1.05741 -0.96427 -0.95369 1 1 C 1S 0.07829 0.31895 -0.02262 0.34754 -0.26084 2 1PX -0.00693 0.04182 0.00274 -0.00620 0.03278 3 1PY 0.01520 0.05635 0.01634 0.08216 -0.06053 4 1PZ -0.03266 -0.10648 0.01279 0.00616 -0.00127 5 2 C 1S 0.07841 0.34277 -0.04743 0.07266 -0.02247 6 1PX -0.01940 0.03419 0.01564 -0.03917 0.12769 7 1PY 0.02804 0.10657 0.00216 0.03769 -0.01310 8 1PZ -0.00055 0.01504 0.00396 0.14886 -0.11346 9 3 C 1S 0.07846 0.34280 0.04730 0.07118 -0.02366 10 1PX -0.01942 0.03428 -0.01571 -0.03912 0.12760 11 1PY -0.02805 -0.10654 0.00222 -0.03790 0.01328 12 1PZ -0.00059 0.01489 -0.00397 0.14882 -0.11345 13 4 C 1S 0.07831 0.31893 0.02248 0.34681 -0.26138 14 1PX -0.00693 0.04181 -0.00279 -0.00626 0.03267 15 1PY -0.01516 -0.05621 0.01638 -0.08268 0.06017 16 1PZ -0.03269 -0.10655 -0.01273 0.00638 -0.00096 17 5 H 1S 0.02533 0.09113 -0.01100 0.14489 -0.11108 18 6 H 1S 0.02533 0.09112 0.01097 0.14457 -0.11131 19 7 C 1S 0.29776 0.08218 -0.15941 -0.34008 -0.26019 20 1PX -0.13716 0.09794 0.12174 -0.00275 0.00104 21 1PY 0.07161 0.01750 0.11280 -0.07188 -0.05848 22 1PZ 0.09580 -0.00358 -0.07627 0.05876 0.00775 23 8 C 1S 0.29767 0.08236 0.15949 -0.34032 -0.26038 24 1PX -0.13705 0.09790 -0.12185 -0.00287 0.00094 25 1PY -0.07188 -0.01735 0.11252 0.07162 0.05833 26 1PZ 0.09561 -0.00352 0.07643 0.05891 0.00784 27 9 H 1S 0.02763 0.10994 0.02646 0.00866 -0.00959 28 10 H 1S 0.02761 0.10992 -0.02649 0.00933 -0.00903 29 11 C 1S 0.05194 0.35854 0.01624 -0.16261 0.36108 30 1PX -0.01962 -0.06172 -0.00806 -0.01077 0.05280 31 1PY -0.00819 -0.05606 0.01026 0.02717 -0.06903 32 1PZ 0.00952 0.05336 0.00311 0.05518 -0.03089 33 12 H 1S 0.02105 0.13601 0.00912 -0.10000 0.16244 34 13 H 1S 0.01687 0.13860 0.00623 -0.06380 0.16922 35 14 C 1S 0.05192 0.35852 -0.01646 -0.16177 0.36175 36 1PX -0.01962 -0.06180 0.00806 -0.01098 0.05251 37 1PY 0.00817 0.05597 0.01023 -0.02770 0.06872 38 1PZ 0.00952 0.05337 -0.00313 0.05533 -0.03074 39 15 H 1S 0.02103 0.13597 -0.00920 -0.09957 0.16280 40 16 H 1S 0.01687 0.13862 -0.00632 -0.06339 0.16950 41 17 H 1S 0.07466 0.05560 0.06660 -0.15779 -0.09797 42 18 H 1S 0.07466 0.05559 -0.06661 -0.15754 -0.09779 43 19 O 1S 0.46996 -0.14668 -0.62332 0.04728 0.07242 44 1PX 0.06624 0.03273 -0.06260 -0.16030 -0.15752 45 1PY 0.21028 -0.05234 -0.08793 0.04646 0.05125 46 1PZ -0.02396 -0.00933 0.02658 0.13815 0.10536 47 20 O 1S 0.46966 -0.14631 0.62355 0.04746 0.07261 48 1PX 0.06627 0.03277 0.06256 -0.16040 -0.15761 49 1PY -0.21017 0.05232 -0.08806 -0.04682 -0.05155 50 1PZ -0.02424 -0.00928 -0.02664 0.13813 0.10532 51 21 C 1S 0.32745 -0.12249 0.00022 0.32595 0.30483 52 1PX 0.15187 -0.02440 -0.00001 -0.02605 -0.03260 53 1PY 0.00009 0.00003 0.24859 0.00004 0.00006 54 1PZ -0.11811 0.03798 0.00015 0.03214 0.00048 55 22 H 1S 0.10657 -0.03308 0.00008 0.16316 0.12529 56 23 H 1S 0.09841 -0.04770 0.00008 0.15059 0.14904 6 7 8 9 10 O O O O O Eigenvalues -- -0.94493 -0.86780 -0.80106 -0.78772 -0.76551 1 1 C 1S -0.22629 -0.04012 -0.13026 0.27377 -0.19908 2 1PX -0.03167 -0.01983 -0.01671 -0.02368 0.07307 3 1PY 0.16125 -0.00351 0.08819 -0.18279 -0.22213 4 1PZ 0.09496 -0.00563 0.01041 -0.01485 -0.21617 5 2 C 1S -0.45031 -0.01716 -0.08689 0.05576 0.36694 6 1PX -0.02336 -0.03109 -0.02986 -0.18353 -0.01682 7 1PY 0.01796 0.00421 -0.00667 0.00319 -0.13521 8 1PZ -0.01938 -0.02965 -0.10381 0.23226 -0.02731 9 3 C 1S 0.45049 -0.01745 0.08654 -0.05595 0.36695 10 1PX 0.02353 -0.03109 0.02998 0.18342 -0.01676 11 1PY 0.01791 -0.00427 -0.00696 0.00354 0.13522 12 1PZ 0.01955 -0.02981 0.10387 -0.23230 -0.02714 13 4 C 1S 0.22668 -0.04038 0.13047 -0.27365 -0.19912 14 1PX 0.03154 -0.01985 0.01660 0.02374 0.07291 15 1PY 0.16128 0.00332 0.08799 -0.18288 0.22238 16 1PZ -0.09476 -0.00557 -0.01016 0.01478 -0.21592 17 5 H 1S -0.10195 -0.01390 -0.07682 0.17642 -0.13886 18 6 H 1S 0.10214 -0.01405 0.07693 -0.17632 -0.13887 19 7 C 1S -0.08403 0.24793 0.34484 0.06145 -0.04199 20 1PX -0.05065 0.12912 -0.02458 -0.01345 0.06116 21 1PY 0.05936 0.21374 -0.23461 -0.04146 -0.08090 22 1PZ -0.00316 -0.09937 -0.04258 0.01742 0.03650 23 8 C 1S 0.08241 0.24792 -0.34473 -0.06158 -0.04227 24 1PX 0.05083 0.12915 0.02484 0.01351 0.06124 25 1PY 0.05969 -0.21353 -0.23466 -0.04129 0.08067 26 1PZ 0.00349 -0.09976 0.04225 -0.01756 0.03672 27 9 H 1S 0.21567 -0.00754 0.02293 -0.02659 0.25164 28 10 H 1S -0.21563 -0.00736 -0.02317 0.02647 0.25167 29 11 C 1S 0.24956 -0.05799 0.01015 0.35339 -0.14463 30 1PX -0.06399 -0.03203 0.00626 0.02905 -0.16668 31 1PY 0.14706 0.00948 0.00647 0.19064 0.15105 32 1PZ 0.05257 -0.01774 0.03326 -0.03602 0.11415 33 12 H 1S 0.11797 -0.01042 -0.01803 0.21524 -0.09222 34 13 H 1S 0.11736 -0.04286 0.01548 0.19985 -0.09834 35 14 C 1S -0.24921 -0.05798 -0.01001 -0.35329 -0.14478 36 1PX 0.06393 -0.03201 -0.00613 -0.02925 -0.16657 37 1PY 0.14723 -0.00954 0.00669 0.19064 -0.15124 38 1PZ -0.05238 -0.01768 -0.03332 0.03594 0.11398 39 15 H 1S -0.11789 -0.01049 0.01806 -0.21517 -0.09230 40 16 H 1S -0.11714 -0.04284 -0.01541 -0.19976 -0.09841 41 17 H 1S 0.07444 0.10067 -0.25989 -0.02592 0.01386 42 18 H 1S -0.07520 0.10067 0.25997 0.02595 0.01418 43 19 O 1S 0.09229 -0.36997 -0.11805 -0.03460 0.03687 44 1PX -0.05417 -0.09858 0.30266 0.08104 -0.01421 45 1PY 0.02209 0.16911 -0.06417 -0.01487 -0.03697 46 1PZ 0.02432 0.08015 -0.23241 -0.04209 0.03656 47 20 O 1S -0.09219 -0.37013 0.11786 0.03482 0.03695 48 1PX 0.05319 -0.09849 -0.30259 -0.08111 -0.01454 49 1PY 0.02183 -0.16924 -0.06472 -0.01487 0.03682 50 1PZ -0.02348 0.07982 0.23233 0.04206 0.03689 51 21 C 1S 0.00102 0.44577 0.00009 -0.00004 0.03926 52 1PX -0.00010 -0.09702 -0.00010 -0.00002 -0.02291 53 1PY -0.06678 -0.00017 0.28203 0.06807 0.00013 54 1PZ 0.00004 0.08249 0.00027 0.00003 0.01773 55 22 H 1S 0.00049 0.23521 0.00006 -0.00003 0.01920 56 23 H 1S 0.00049 0.23734 0.00005 -0.00001 0.02861 11 12 13 14 15 O O O O O Eigenvalues -- -0.65826 -0.63424 -0.62155 -0.60249 -0.58368 1 1 C 1S -0.05631 -0.00345 -0.03817 -0.21855 -0.01571 2 1PX 0.08932 -0.15542 0.01912 0.04425 0.08033 3 1PY 0.03120 -0.11705 0.17271 0.12297 -0.05478 4 1PZ -0.16893 0.13720 -0.17087 -0.14085 -0.04055 5 2 C 1S 0.01954 0.00399 -0.05530 0.21932 -0.01698 6 1PX 0.04708 -0.08950 -0.03979 -0.04699 0.05511 7 1PY 0.14470 -0.18828 0.24644 -0.16938 0.00407 8 1PZ 0.05199 -0.04202 -0.07096 -0.13995 0.12701 9 3 C 1S 0.01962 0.00392 -0.05529 -0.21923 -0.01752 10 1PX 0.04726 -0.08967 -0.03976 0.04690 0.05543 11 1PY -0.14470 0.18813 -0.24644 -0.16952 -0.00430 12 1PZ 0.05168 -0.04173 -0.07127 0.13946 0.12729 13 4 C 1S -0.05646 -0.00347 -0.03817 0.21865 -0.01526 14 1PX 0.08932 -0.15545 0.01917 -0.04441 0.08018 15 1PY -0.03106 0.11679 -0.17252 0.12265 0.05515 16 1PZ -0.16905 0.13731 -0.17108 0.14096 -0.04005 17 5 H 1S -0.14198 0.14882 -0.16080 -0.23333 -0.03069 18 6 H 1S -0.14212 0.14877 -0.16082 0.23335 -0.03011 19 7 C 1S -0.06102 -0.01201 0.03057 0.04204 0.04347 20 1PX -0.09797 0.01014 0.16218 0.12407 -0.17845 21 1PY 0.25541 -0.00624 -0.10685 -0.03046 -0.14747 22 1PZ 0.21807 0.18936 0.04899 -0.05843 0.02714 23 8 C 1S -0.06106 -0.01201 0.03060 -0.04227 0.04304 24 1PX -0.09770 0.01010 0.16188 -0.12380 -0.17928 25 1PY -0.25577 0.00594 0.10677 -0.03116 0.14711 26 1PZ 0.21772 0.18947 0.04934 0.05830 0.02780 27 9 H 1S -0.09544 0.13331 -0.17537 -0.23887 -0.02366 28 10 H 1S -0.09551 0.13345 -0.17530 0.23899 -0.02330 29 11 C 1S 0.00593 0.01755 -0.00519 0.17284 0.00386 30 1PX -0.00576 0.06973 -0.17196 0.17786 0.25799 31 1PY -0.06730 0.07321 -0.13847 0.06662 -0.01809 32 1PZ 0.14634 -0.15185 -0.00263 -0.06991 0.26321 33 12 H 1S -0.11120 0.11453 -0.02541 0.13317 -0.18411 34 13 H 1S 0.01652 0.03109 -0.13471 0.18326 0.21585 35 14 C 1S 0.00585 0.01752 -0.00519 -0.17285 0.00337 36 1PX -0.00584 0.06978 -0.17205 -0.17879 0.25722 37 1PY 0.06729 -0.07307 0.13823 0.06643 0.01861 38 1PZ 0.14636 -0.15195 -0.00251 0.06894 0.26341 39 15 H 1S -0.11122 0.11463 -0.02558 -0.13267 -0.18432 40 16 H 1S 0.01657 0.03091 -0.13459 -0.18391 0.21529 41 17 H 1S -0.25943 -0.07180 0.07356 -0.09680 0.02657 42 18 H 1S -0.25944 -0.07161 0.07388 0.09666 0.02719 43 19 O 1S -0.14880 -0.07003 0.10815 -0.02482 -0.07313 44 1PX 0.08790 0.24889 0.10159 -0.14179 0.24174 45 1PY 0.26454 0.04477 -0.20159 0.04056 -0.08540 46 1PZ 0.05562 0.19872 0.18918 0.12630 -0.14489 47 20 O 1S -0.14877 -0.07001 0.10816 0.02495 -0.07287 48 1PX 0.08794 0.24899 0.10179 0.14109 0.24254 49 1PY -0.26453 -0.04493 0.20132 0.04036 0.08611 50 1PZ 0.05529 0.19861 0.18921 -0.12603 -0.14543 51 21 C 1S -0.09630 0.00953 0.03691 -0.00020 0.12408 52 1PX 0.26691 0.28854 0.05816 0.00030 -0.19087 53 1PY 0.00017 -0.00025 -0.00042 -0.16698 -0.00081 54 1PZ -0.09154 0.33997 0.35300 -0.00067 0.27730 55 22 H 1S -0.09457 0.25501 0.25155 -0.00044 0.23551 56 23 H 1S -0.19942 -0.24021 -0.08239 -0.00017 0.13927 16 17 18 19 20 O O O O O Eigenvalues -- -0.56779 -0.55262 -0.52881 -0.50294 -0.49928 1 1 C 1S -0.09954 -0.00569 0.00210 0.02663 0.04415 2 1PX 0.06436 0.04415 -0.01797 0.14645 0.11315 3 1PY 0.05514 -0.05089 -0.29054 0.02238 0.18231 4 1PZ -0.09879 0.07270 -0.24693 -0.25153 -0.18307 5 2 C 1S 0.12092 -0.01396 -0.01831 0.07806 -0.01513 6 1PX 0.05752 0.08518 -0.27325 0.11047 -0.04661 7 1PY -0.06447 -0.03482 0.03051 0.41158 -0.01705 8 1PZ 0.00100 0.04444 0.29774 0.09977 0.10291 9 3 C 1S -0.12091 -0.01433 -0.01831 -0.07820 -0.01445 10 1PX -0.05738 0.08511 -0.27310 -0.11122 -0.04555 11 1PY -0.06470 0.03479 -0.03138 0.41161 0.01391 12 1PZ -0.00122 0.04437 0.29784 -0.09806 0.10388 13 4 C 1S 0.09956 -0.00537 0.00217 -0.02632 0.04431 14 1PX -0.06422 0.04390 -0.01815 -0.14534 0.11447 15 1PY 0.05464 0.05103 0.29080 0.02134 -0.18221 16 1PZ 0.09875 0.07319 -0.24671 0.25019 -0.18528 17 5 H 1S -0.14116 0.04129 -0.02450 -0.18113 -0.18412 18 6 H 1S 0.14095 0.04182 -0.02453 0.17990 -0.18560 19 7 C 1S -0.18098 0.06129 0.02380 0.06223 -0.04928 20 1PX -0.19544 0.18874 0.07545 0.00116 -0.04452 21 1PY 0.11105 0.14528 0.07106 -0.01513 -0.28124 22 1PZ 0.22542 -0.20752 0.01189 -0.01457 -0.16326 23 8 C 1S 0.18087 0.06153 0.02408 -0.06268 -0.04883 24 1PX 0.19451 0.18891 0.07562 -0.00149 -0.04485 25 1PY 0.11194 -0.14474 -0.07092 -0.01272 0.28156 26 1PZ -0.22502 -0.20821 0.01162 0.01322 -0.16314 27 9 H 1S -0.09703 0.00468 -0.02663 0.28398 0.00458 28 10 H 1S 0.09689 0.00484 -0.02638 -0.28408 0.00662 29 11 C 1S 0.03415 -0.01704 -0.01054 -0.03512 -0.05839 30 1PX 0.03112 0.17938 0.21827 0.07782 0.14346 31 1PY 0.00631 0.04699 -0.24529 0.01460 0.19067 32 1PZ -0.10708 0.24123 -0.20747 -0.22433 -0.14676 33 12 H 1S 0.09834 -0.15910 0.06632 0.13892 0.12596 34 13 H 1S 0.01163 0.17558 0.02276 -0.02192 0.07025 35 14 C 1S -0.03414 -0.01712 -0.01052 0.03470 -0.05860 36 1PX -0.03147 0.17929 0.21810 -0.07716 0.14414 37 1PY 0.00606 -0.04677 0.24560 0.01329 -0.19054 38 1PZ 0.10703 0.24165 -0.20739 0.22265 -0.14886 39 15 H 1S -0.09825 -0.15937 0.06645 -0.13768 0.12739 40 16 H 1S -0.01174 0.17566 0.02271 0.02215 0.06976 41 17 H 1S 0.30382 0.09549 -0.01354 -0.03278 0.18993 42 18 H 1S -0.30400 0.09499 -0.01382 0.03435 0.18957 43 19 O 1S 0.07550 0.13723 0.04719 -0.04456 -0.09133 44 1PX 0.26950 -0.22079 -0.06199 -0.01514 -0.01137 45 1PY -0.11715 -0.07426 -0.07450 0.12743 0.21891 46 1PZ -0.16651 0.25076 0.05338 -0.01544 -0.01324 47 20 O 1S -0.07589 0.13701 0.04699 0.04373 -0.09172 48 1PX -0.26853 -0.22131 -0.06224 0.01501 -0.01153 49 1PY -0.11743 0.07341 0.07400 0.12539 -0.22002 50 1PZ 0.16571 0.25097 0.05368 0.01559 -0.01398 51 21 C 1S 0.00019 -0.09146 -0.02495 0.00023 0.05314 52 1PX -0.00037 0.28166 -0.06764 0.00133 0.29764 53 1PY 0.32446 0.00030 0.00026 -0.07695 0.00042 54 1PZ 0.00072 0.06247 -0.04602 -0.00036 -0.05259 55 22 H 1S 0.00038 0.02238 -0.05662 0.00002 0.01624 56 23 H 1S 0.00020 -0.25984 0.04671 -0.00080 -0.18403 21 22 23 24 25 O O O O O Eigenvalues -- -0.49386 -0.48621 -0.46379 -0.46172 -0.44394 1 1 C 1S 0.02568 -0.01411 -0.02698 0.02865 0.03396 2 1PX 0.02542 -0.04233 0.04207 0.23676 -0.01125 3 1PY 0.24713 0.00549 -0.00395 -0.15536 -0.01059 4 1PZ -0.10701 0.01549 0.07916 0.02176 0.03178 5 2 C 1S -0.00729 -0.01256 -0.01463 0.01410 0.04040 6 1PX -0.03161 -0.06067 0.11659 0.18161 0.03799 7 1PY -0.05214 -0.05024 -0.18542 0.04221 0.08145 8 1PZ -0.01985 -0.02886 0.07740 0.16890 -0.09278 9 3 C 1S -0.00739 0.01259 0.01456 0.01419 -0.04030 10 1PX -0.03202 0.06081 -0.11696 0.18165 -0.03867 11 1PY 0.05249 -0.05022 -0.18554 -0.04254 0.08201 12 1PZ -0.02005 0.02901 -0.07771 0.16896 0.09221 13 4 C 1S 0.02565 0.01416 0.02693 0.02860 -0.03404 14 1PX 0.02526 0.04252 -0.04254 0.23678 0.01049 15 1PY -0.24699 0.00563 -0.00389 0.15542 -0.01177 16 1PZ -0.10702 -0.01561 -0.07929 0.02144 -0.03197 17 5 H 1S -0.14926 0.01338 0.01599 0.01606 0.04706 18 6 H 1S -0.14903 -0.01344 -0.01597 0.01574 -0.04746 19 7 C 1S 0.04726 0.07290 0.02470 -0.01929 -0.03868 20 1PX 0.05772 -0.09354 -0.13069 -0.22010 -0.11231 21 1PY 0.25255 0.03052 0.00805 0.20326 0.05469 22 1PZ 0.13496 0.18886 -0.12850 -0.19522 -0.02391 23 8 C 1S 0.04717 -0.07293 -0.02471 -0.01950 0.03877 24 1PX 0.05796 0.09339 0.13115 -0.21982 0.11238 25 1PY -0.25277 0.03048 0.00894 -0.20307 0.05463 26 1PZ 0.13486 -0.18905 0.12867 -0.19496 0.02381 27 9 H 1S 0.03762 -0.03755 -0.11575 -0.06460 0.04538 28 10 H 1S 0.03736 0.03757 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0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.425804 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425963 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.786565 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.873684 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.871890 Mulliken charges: 1 1 C -0.174307 2 C -0.096849 3 C -0.096423 4 C -0.174660 5 H 0.143302 6 H 0.143328 7 C 0.006135 8 C 0.006143 9 H 0.132046 10 H 0.132072 11 C -0.264599 12 H 0.129274 13 H 0.142173 14 C -0.264512 15 H 0.129266 16 H 0.142189 17 H 0.174639 18 H 0.174690 19 O -0.425804 20 O -0.425963 21 C 0.213435 22 H 0.126316 23 H 0.128110 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031005 2 C 0.035223 3 C 0.035623 4 C -0.031332 7 C 0.180825 8 C 0.180782 11 C 0.006848 14 C 0.006943 19 O -0.425804 20 O -0.425963 21 C 0.467861 APT charges: 1 1 C -0.220101 2 C -0.034060 3 C -0.033425 4 C -0.221062 5 H 0.156468 6 H 0.156552 7 C 0.148110 8 C 0.147209 9 H 0.124018 10 H 0.123938 11 C -0.275336 12 H 0.120268 13 H 0.137797 14 C -0.275277 15 H 0.120301 16 H 0.137798 17 H 0.160025 18 H 0.159849 19 O -0.592741 20 O -0.592343 21 C 0.387591 22 H 0.060188 23 H 0.104287 Sum of APT charges = 0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063633 2 C 0.089879 3 C 0.090593 4 C -0.064509 7 C 0.307959 8 C 0.307234 11 C -0.017271 14 C -0.017178 19 O -0.592741 20 O -0.592343 21 C 0.552066 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1540 Y= 0.0002 Z= -0.8200 Tot= 1.4157 N-N= 3.821341030316D+02 E-N=-6.880609354727D+02 KE=-3.752875045112D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165556 -1.023670 2 O -1.086776 -1.118420 3 O -1.057407 -0.868330 4 O -0.964268 -0.969561 5 O -0.953688 -0.967524 6 O -0.944928 -0.984038 7 O -0.867802 -0.803177 8 O -0.801062 -0.735964 9 O -0.787720 -0.817682 10 O -0.765507 -0.794919 11 O -0.658258 -0.633332 12 O -0.634243 -0.606804 13 O -0.621554 -0.602715 14 O -0.602485 -0.640970 15 O -0.583678 -0.555633 16 O -0.567789 -0.543441 17 O -0.552625 -0.507298 18 O -0.528812 -0.499505 19 O -0.502938 -0.527603 20 O -0.499281 -0.493956 21 O -0.493861 -0.487862 22 O -0.486213 -0.342745 23 O -0.463787 -0.415859 24 O -0.461721 -0.470797 25 O -0.443939 -0.403867 26 O -0.429392 -0.448080 27 O -0.423917 -0.445381 28 O -0.388799 -0.382046 29 O -0.308458 -0.370861 30 O -0.298951 -0.302337 31 V 0.016323 -0.300393 32 V 0.017873 -0.285221 33 V 0.061146 -0.190747 34 V 0.083467 -0.151126 35 V 0.089336 -0.257390 36 V 0.113461 -0.133732 37 V 0.143961 -0.214544 38 V 0.148809 -0.227467 39 V 0.162436 -0.159739 40 V 0.168108 -0.154205 41 V 0.173740 -0.219002 42 V 0.184891 -0.270748 43 V 0.185577 -0.196646 44 V 0.188628 -0.267237 45 V 0.192296 -0.245687 46 V 0.199760 -0.225998 47 V 0.207500 -0.259822 48 V 0.208367 -0.240244 49 V 0.212159 -0.257046 50 V 0.217979 -0.270273 51 V 0.219136 -0.261647 52 V 0.227078 -0.263244 53 V 0.230029 -0.261823 54 V 0.236024 -0.243486 55 V 0.239529 -0.246720 56 V 0.241068 -0.215540 Total kinetic energy from orbitals=-3.752875045112D+01 Exact polarizability: 83.348 -0.004 86.562 2.904 0.014 76.883 Approx polarizability: 57.143 -0.005 83.073 0.869 0.023 68.589 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 --- -936.1177 -1.8835 -0.6822 -0.0153 0.2506 1.3927 Low frequencies --- 2.3176 77.0350 127.0740 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 14.4012640 6.6611205 9.7280402 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 -- -936.1177 77.0350 127.0740 Red. masses -- 6.6517 3.9379 4.6126 Frc consts -- 3.4343 0.0138 0.0439 IR Inten -- 0.6479 0.0860 0.2477 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.11 -0.06 -0.09 0.12 0.01 0.05 -0.04 0.05 2 6 0.23 -0.07 0.24 -0.16 0.06 0.01 0.20 -0.10 0.16 3 6 0.23 0.07 0.24 0.16 0.06 -0.01 -0.20 -0.10 -0.16 4 6 0.03 0.11 -0.06 0.09 0.12 -0.01 -0.05 -0.04 -0.05 5 1 -0.20 0.05 -0.08 -0.16 0.19 0.01 0.05 -0.01 0.08 6 1 -0.20 -0.05 -0.08 0.16 0.19 -0.01 -0.05 -0.01 -0.08 7 6 -0.24 0.13 -0.22 0.05 0.07 -0.05 -0.04 0.12 -0.08 8 6 -0.24 -0.13 -0.22 -0.05 0.07 0.05 0.04 0.12 0.08 9 1 0.03 0.02 0.00 0.26 0.07 -0.04 -0.18 -0.09 -0.14 10 1 0.03 -0.02 0.00 -0.26 0.07 0.04 0.18 -0.09 0.14 11 6 -0.01 0.00 0.00 0.03 -0.08 -0.08 -0.12 -0.06 -0.12 12 1 -0.07 0.01 0.01 -0.09 -0.18 -0.11 -0.22 -0.23 -0.17 13 1 0.03 -0.02 -0.06 0.09 -0.07 -0.24 -0.17 0.16 -0.20 14 6 -0.01 0.00 0.00 -0.03 -0.08 0.08 0.13 -0.06 0.12 15 1 -0.07 -0.01 0.01 0.09 -0.18 0.11 0.22 -0.23 0.17 16 1 0.03 0.02 -0.06 -0.09 -0.07 0.24 0.17 0.16 0.20 17 1 0.28 0.13 0.30 -0.08 0.18 0.15 -0.16 0.12 -0.03 18 1 0.28 -0.13 0.30 0.08 0.18 -0.15 0.16 0.12 0.03 19 8 0.00 -0.01 0.01 0.03 -0.06 -0.16 0.01 0.06 -0.11 20 8 0.00 0.01 0.01 -0.03 -0.06 0.16 -0.01 0.06 0.11 21 6 -0.02 0.00 0.01 0.00 -0.17 0.00 0.00 0.02 0.00 22 1 0.00 0.00 0.01 0.00 -0.30 0.00 0.00 -0.11 0.00 23 1 -0.02 0.00 0.01 0.00 -0.15 0.00 0.00 0.04 0.00 4 5 6 A A A Frequencies -- 158.5744 182.3867 203.9808 Red. masses -- 2.9496 2.2857 3.5181 Frc consts -- 0.0437 0.0448 0.0862 IR Inten -- 3.2191 0.0946 7.8034 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.00 -0.06 0.05 0.07 0.04 0.13 0.00 0.12 2 6 -0.05 0.00 -0.03 0.05 0.01 0.08 -0.01 0.00 0.07 3 6 -0.05 0.00 -0.03 -0.05 0.01 -0.08 -0.01 0.00 0.07 4 6 -0.14 0.00 -0.06 -0.05 0.07 -0.04 0.13 0.00 0.12 5 1 -0.20 0.00 -0.10 0.12 0.09 0.09 0.25 0.00 0.19 6 1 -0.20 0.00 -0.10 -0.12 0.09 -0.09 0.25 0.00 0.19 7 6 -0.01 0.00 -0.09 -0.04 -0.02 -0.03 0.02 0.00 0.00 8 6 -0.01 0.00 -0.09 0.04 -0.02 0.03 0.02 0.00 0.00 9 1 -0.05 0.00 -0.05 -0.07 0.00 -0.15 -0.04 -0.01 0.09 10 1 -0.05 0.00 -0.05 0.07 0.00 0.15 -0.04 0.01 0.09 11 6 0.01 0.00 0.05 0.09 -0.01 0.10 -0.08 0.00 -0.02 12 1 0.09 0.00 0.05 0.39 0.13 0.14 -0.17 0.00 -0.02 13 1 -0.02 0.00 0.13 0.03 -0.17 0.40 -0.05 0.00 -0.10 14 6 0.01 0.00 0.05 -0.09 -0.01 -0.10 -0.08 0.00 -0.02 15 1 0.09 0.00 0.05 -0.39 0.13 -0.14 -0.16 0.00 -0.02 16 1 -0.02 0.00 0.13 -0.03 -0.17 -0.40 -0.05 0.00 -0.10 17 1 -0.04 0.00 -0.10 -0.02 -0.04 -0.01 0.08 0.00 0.02 18 1 -0.04 0.00 -0.10 0.02 -0.04 0.01 0.08 0.00 0.02 19 8 0.05 0.01 0.00 -0.07 -0.02 -0.10 -0.10 0.01 -0.19 20 8 0.05 -0.01 0.00 0.07 -0.02 0.10 -0.10 -0.01 -0.19 21 6 0.22 0.00 0.21 0.00 -0.03 0.00 0.11 0.00 0.08 22 1 0.56 0.00 0.16 0.00 -0.13 0.00 0.52 0.00 0.02 23 1 0.12 0.00 0.54 0.00 0.06 0.00 -0.01 0.00 0.47 7 8 9 A A A Frequencies -- 224.7380 256.3587 359.3391 Red. masses -- 4.4999 4.4619 2.9008 Frc consts -- 0.1339 0.1728 0.2207 IR Inten -- 0.0087 6.4382 2.7830 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.04 0.00 -0.09 -0.15 0.00 -0.05 2 6 -0.01 0.04 -0.04 0.08 0.01 -0.08 0.11 -0.02 0.06 3 6 0.01 0.04 0.04 0.08 -0.01 -0.08 0.11 0.02 0.06 4 6 0.02 0.00 0.02 0.04 0.00 -0.09 -0.15 0.00 -0.05 5 1 -0.05 -0.01 -0.05 -0.01 0.00 -0.12 -0.32 0.00 -0.15 6 1 0.05 -0.01 0.05 -0.01 0.00 -0.12 -0.32 0.00 -0.15 7 6 -0.07 -0.17 0.01 -0.08 0.00 0.09 0.10 -0.01 0.15 8 6 0.07 -0.17 -0.01 -0.08 0.00 0.09 0.10 0.01 0.15 9 1 -0.06 0.04 0.06 0.08 -0.01 -0.12 0.27 0.05 0.14 10 1 0.06 0.04 -0.06 0.08 0.01 -0.12 0.27 -0.05 0.14 11 6 -0.06 0.11 -0.08 0.22 0.00 0.08 -0.01 0.00 -0.10 12 1 -0.28 0.00 -0.10 0.39 0.00 0.08 -0.21 -0.01 -0.09 13 1 -0.03 0.24 -0.29 0.15 0.00 0.26 0.06 0.01 -0.30 14 6 0.06 0.11 0.08 0.22 0.00 0.08 -0.01 0.00 -0.10 15 1 0.28 0.01 0.10 0.39 0.00 0.08 -0.21 0.01 -0.09 16 1 0.03 0.24 0.29 0.15 0.00 0.26 0.06 -0.01 -0.30 17 1 0.13 -0.24 -0.05 -0.06 -0.01 0.09 0.12 -0.01 0.14 18 1 -0.13 -0.24 0.05 -0.06 0.01 0.09 0.12 0.01 0.14 19 8 -0.24 -0.02 -0.12 -0.19 0.01 -0.06 -0.03 0.01 -0.04 20 8 0.24 -0.02 0.12 -0.20 -0.01 -0.06 -0.03 -0.01 -0.04 21 6 0.00 0.06 0.00 -0.09 0.00 0.09 0.01 0.00 0.02 22 1 0.00 -0.07 0.00 0.11 0.00 0.06 0.08 0.00 0.01 23 1 0.00 0.30 0.00 -0.16 0.00 0.29 -0.02 0.00 0.10 10 11 12 A A A Frequencies -- 456.2179 527.2071 534.9914 Red. masses -- 2.5007 5.0144 4.4465 Frc consts -- 0.3067 0.8212 0.7498 IR Inten -- 0.5464 1.2059 1.6841 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.02 0.08 -0.02 -0.14 0.17 -0.12 -0.11 0.06 2 6 -0.07 0.02 -0.05 -0.11 -0.03 0.11 0.00 -0.05 0.08 3 6 0.07 0.02 0.05 0.11 -0.03 -0.10 0.00 -0.05 -0.08 4 6 -0.19 -0.02 -0.08 0.02 -0.14 -0.17 0.13 -0.11 -0.06 5 1 0.56 -0.08 0.25 0.12 -0.04 0.30 -0.28 -0.02 0.01 6 1 -0.56 -0.08 -0.25 -0.12 -0.04 -0.30 0.28 -0.02 -0.01 7 6 0.09 0.01 0.08 -0.12 0.01 -0.13 0.21 0.01 0.23 8 6 -0.09 0.01 -0.08 0.12 0.01 0.13 -0.21 0.01 -0.23 9 1 0.07 0.01 0.02 0.06 -0.01 0.08 -0.17 -0.07 -0.05 10 1 -0.07 0.01 -0.02 -0.06 -0.01 -0.08 0.17 -0.07 0.05 11 6 0.00 -0.03 -0.01 0.16 0.18 -0.12 0.06 0.09 -0.04 12 1 -0.12 -0.05 -0.01 0.19 0.13 -0.14 0.20 0.11 -0.03 13 1 0.05 -0.02 -0.14 0.19 0.14 -0.17 0.02 0.06 0.09 14 6 0.00 -0.03 0.01 -0.16 0.18 0.12 -0.06 0.09 0.04 15 1 0.12 -0.05 0.01 -0.19 0.13 0.14 -0.20 0.11 0.03 16 1 -0.05 -0.02 0.14 -0.19 0.14 0.17 -0.02 0.06 -0.09 17 1 -0.02 0.03 -0.01 0.14 0.05 0.16 -0.28 -0.05 -0.29 18 1 0.02 0.03 0.01 -0.14 0.05 -0.16 0.28 -0.05 0.29 19 8 -0.02 0.02 -0.03 0.02 -0.03 0.05 -0.01 0.05 -0.08 20 8 0.02 0.02 0.03 -0.02 -0.03 -0.05 0.01 0.05 0.08 21 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 13 14 15 A A A Frequencies -- 569.8999 695.6781 769.0476 Red. masses -- 5.8593 6.8198 1.2593 Frc consts -- 1.1212 1.9446 0.4388 IR Inten -- 3.3534 0.4106 16.2787 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.02 0.20 0.00 0.00 0.00 0.00 0.01 -0.01 2 6 0.04 0.34 0.02 0.00 -0.02 0.01 0.00 -0.04 0.00 3 6 0.04 -0.34 0.02 0.00 0.02 0.01 0.00 0.04 0.00 4 6 -0.10 -0.03 0.20 0.00 0.00 0.00 0.00 -0.01 -0.01 5 1 -0.10 -0.19 0.05 0.03 0.01 0.02 0.08 0.02 0.04 6 1 -0.10 0.19 0.05 0.03 -0.01 0.02 0.08 -0.02 0.04 7 6 -0.06 0.00 -0.09 0.14 0.03 -0.13 -0.01 -0.02 -0.02 8 6 -0.06 0.00 -0.09 0.14 -0.03 -0.13 -0.01 0.02 -0.02 9 1 0.03 -0.33 -0.03 0.04 0.03 0.05 0.05 0.04 0.02 10 1 0.03 0.33 -0.03 0.04 -0.03 0.05 0.05 -0.04 0.02 11 6 0.15 -0.04 -0.12 -0.01 0.00 0.01 0.05 0.00 0.08 12 1 -0.07 0.04 -0.08 -0.03 -0.01 0.00 -0.36 -0.26 -0.02 13 1 0.13 0.12 -0.23 0.00 0.00 -0.02 0.09 0.25 -0.35 14 6 0.15 0.04 -0.12 -0.01 0.00 0.01 0.05 0.00 0.08 15 1 -0.07 -0.04 -0.08 -0.03 0.01 0.00 -0.36 0.26 -0.02 16 1 0.13 -0.12 -0.23 0.00 0.00 -0.02 0.10 -0.25 -0.35 17 1 -0.12 0.02 -0.10 -0.16 0.32 0.08 -0.20 -0.07 -0.20 18 1 -0.12 -0.02 -0.10 -0.16 -0.32 0.08 -0.20 0.07 -0.20 19 8 -0.01 0.00 0.01 0.00 0.37 0.00 -0.01 -0.01 0.00 20 8 -0.01 0.00 0.01 0.00 -0.37 0.00 -0.01 0.01 0.00 21 6 -0.01 0.00 0.01 -0.22 0.00 0.18 0.00 0.00 0.00 22 1 -0.02 0.00 0.01 -0.43 0.00 0.22 0.00 0.00 0.00 23 1 -0.01 0.00 0.00 -0.22 0.00 0.12 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 778.1580 788.6912 824.0411 Red. masses -- 5.5389 1.1473 2.2518 Frc consts -- 1.9761 0.4205 0.9009 IR Inten -- 1.1542 50.1593 16.1072 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.06 -0.06 0.01 -0.01 -0.02 -0.06 0.12 2 6 0.04 0.07 0.02 0.02 -0.02 0.01 0.03 0.11 0.03 3 6 -0.04 0.07 -0.02 0.02 0.02 0.01 -0.03 0.11 -0.03 4 6 0.00 -0.04 -0.06 -0.06 -0.01 -0.01 0.02 -0.06 -0.12 5 1 -0.10 -0.04 -0.01 0.40 -0.06 0.20 -0.19 -0.02 0.03 6 1 0.10 -0.04 0.01 0.40 0.06 0.20 0.19 -0.02 -0.03 7 6 -0.11 0.25 0.17 -0.02 -0.02 -0.03 0.08 -0.07 -0.04 8 6 0.11 0.25 -0.17 -0.02 0.02 -0.03 -0.08 -0.07 0.04 9 1 0.27 0.13 0.23 0.40 0.09 0.25 0.22 0.16 0.19 10 1 -0.28 0.13 -0.24 0.40 -0.09 0.25 -0.21 0.16 -0.19 11 6 -0.05 -0.03 0.00 0.00 -0.01 -0.02 -0.09 -0.04 0.01 12 1 0.05 -0.04 0.00 0.11 0.07 0.01 0.11 -0.05 0.00 13 1 -0.09 -0.03 0.11 -0.01 -0.08 0.10 -0.15 -0.05 0.22 14 6 0.05 -0.03 0.00 0.00 0.01 -0.02 0.09 -0.04 -0.01 15 1 -0.05 -0.04 0.00 0.11 -0.07 0.01 -0.10 -0.05 0.00 16 1 0.09 -0.03 -0.11 -0.01 0.08 0.10 0.15 -0.05 -0.22 17 1 0.16 0.26 -0.13 -0.11 -0.01 -0.10 0.26 0.10 0.36 18 1 -0.16 0.26 0.14 -0.11 0.01 -0.10 -0.26 0.10 -0.36 19 8 -0.16 -0.14 0.09 -0.01 -0.01 0.01 0.01 0.03 -0.01 20 8 0.16 -0.14 -0.09 0.00 0.01 0.01 -0.01 0.03 0.01 21 6 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 0.03 0.00 22 1 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.03 0.00 23 1 0.00 0.17 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 860.7495 862.0951 931.7650 Red. masses -- 1.3656 1.1635 1.6622 Frc consts -- 0.5961 0.5095 0.8502 IR Inten -- 18.4350 14.0085 1.7866 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.04 0.04 0.01 0.04 -0.11 -0.04 0.03 2 6 0.01 -0.08 0.01 0.03 -0.02 0.02 -0.01 0.08 -0.01 3 6 -0.01 -0.07 0.00 0.03 0.03 0.02 0.01 0.08 0.01 4 6 0.00 0.04 0.04 0.05 -0.01 0.03 0.11 -0.04 -0.03 5 1 -0.01 0.06 -0.03 -0.35 0.05 -0.15 0.26 -0.07 0.21 6 1 -0.05 0.05 0.01 -0.35 -0.05 -0.15 -0.26 -0.07 -0.21 7 6 0.06 0.01 0.02 0.00 -0.03 -0.02 -0.01 0.02 -0.01 8 6 -0.06 0.01 -0.03 0.01 0.02 -0.01 0.01 0.02 0.01 9 1 -0.17 -0.10 -0.13 0.11 0.05 0.11 -0.48 -0.03 -0.26 10 1 0.19 -0.11 0.15 0.08 -0.03 0.09 0.49 -0.03 0.27 11 6 0.02 0.02 -0.02 -0.02 0.01 -0.01 -0.02 -0.03 0.06 12 1 0.02 0.03 -0.01 0.08 0.11 0.03 -0.16 -0.07 0.05 13 1 0.01 0.04 -0.02 0.01 -0.14 0.08 0.04 -0.06 -0.08 14 6 -0.02 0.02 0.01 -0.02 -0.01 -0.02 0.02 -0.03 -0.06 15 1 -0.01 0.01 0.02 0.08 -0.12 0.03 0.16 -0.07 -0.05 16 1 -0.01 0.07 0.04 0.01 0.14 0.08 -0.04 -0.06 0.08 17 1 0.37 0.24 0.40 -0.38 -0.18 -0.39 0.04 0.01 0.02 18 1 -0.43 0.27 -0.46 -0.32 0.14 -0.33 -0.04 0.01 -0.01 19 8 -0.03 -0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 0.01 20 8 0.03 -0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 -0.01 21 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 22 1 0.00 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.06 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 945.5481 958.4746 969.9867 Red. masses -- 1.4366 1.4857 2.0517 Frc consts -- 0.7567 0.8042 1.1373 IR Inten -- 0.0774 0.0000 56.4953 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 -0.01 -0.10 0.02 -0.06 0.00 0.00 -0.01 2 6 -0.03 0.05 -0.05 0.00 -0.04 0.01 0.00 0.00 0.00 3 6 -0.03 -0.06 -0.05 0.00 -0.04 -0.01 0.00 0.00 0.00 4 6 0.06 -0.01 -0.01 0.10 0.02 0.06 0.00 0.00 0.01 5 1 -0.24 0.01 -0.18 0.50 -0.01 0.25 0.01 0.00 0.00 6 1 -0.24 -0.01 -0.18 -0.50 -0.01 -0.25 -0.01 0.00 0.00 7 6 -0.01 -0.01 -0.02 0.01 -0.01 0.00 -0.04 -0.01 0.02 8 6 -0.01 0.01 -0.02 -0.01 -0.01 0.00 0.04 0.00 -0.02 9 1 0.46 0.05 0.22 0.22 0.02 0.16 0.03 0.01 0.03 10 1 0.46 -0.05 0.22 -0.22 0.02 -0.16 -0.03 0.01 -0.03 11 6 -0.04 -0.06 0.05 -0.05 0.01 -0.05 0.00 0.00 -0.01 12 1 -0.05 -0.16 0.00 0.18 0.05 -0.03 0.04 -0.01 -0.02 13 1 -0.08 0.08 0.03 -0.14 0.04 0.20 -0.02 0.01 0.02 14 6 -0.04 0.06 0.05 0.05 0.01 0.05 0.00 0.00 0.01 15 1 -0.05 0.16 0.00 -0.18 0.05 0.03 -0.04 -0.01 0.02 16 1 -0.08 -0.08 0.03 0.14 0.04 -0.20 0.02 0.01 -0.02 17 1 0.12 0.17 0.20 -0.02 0.01 0.01 0.38 -0.30 -0.14 18 1 0.12 -0.17 0.20 0.02 0.01 -0.01 -0.39 -0.30 0.14 19 8 -0.01 -0.01 0.01 0.00 -0.01 0.00 -0.01 0.12 0.00 20 8 -0.01 0.01 0.01 0.00 -0.01 0.00 0.01 0.12 0.00 21 6 0.02 0.00 -0.01 0.00 0.02 0.00 0.00 -0.22 0.00 22 1 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.04 0.00 23 1 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.63 0.00 25 26 27 A A A Frequencies -- 992.4107 997.3976 1006.3271 Red. masses -- 1.4937 2.3949 1.6742 Frc consts -- 0.8667 1.4037 0.9989 IR Inten -- 0.7597 4.0176 0.6902 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.02 0.04 -0.05 0.01 0.03 2 6 -0.01 -0.01 0.00 -0.10 -0.07 0.02 0.03 -0.06 0.05 3 6 -0.01 0.01 0.00 -0.10 0.07 0.02 -0.03 -0.06 -0.05 4 6 0.00 0.00 0.00 0.01 -0.02 0.04 0.05 0.01 -0.03 5 1 -0.02 0.01 0.01 -0.17 0.13 0.03 0.01 0.18 0.17 6 1 -0.02 -0.01 0.01 -0.17 -0.13 0.03 -0.02 0.18 -0.17 7 6 0.02 0.00 -0.01 -0.01 -0.02 -0.04 0.02 -0.01 0.00 8 6 0.02 0.00 -0.01 -0.01 0.02 -0.04 -0.02 -0.01 0.00 9 1 -0.01 0.01 0.05 -0.03 0.13 0.44 0.33 0.02 0.13 10 1 -0.01 -0.01 0.05 -0.03 -0.13 0.44 -0.33 0.02 -0.13 11 6 0.01 0.02 -0.01 0.11 0.15 -0.08 0.01 0.01 0.14 12 1 0.01 0.02 -0.01 0.08 0.12 -0.06 -0.42 0.12 0.16 13 1 0.01 0.02 -0.01 0.04 0.22 -0.06 0.08 0.12 -0.20 14 6 0.01 -0.02 -0.01 0.11 -0.15 -0.08 -0.01 0.01 -0.14 15 1 0.01 -0.02 -0.01 0.07 -0.12 -0.06 0.42 0.12 -0.16 16 1 0.01 -0.02 -0.01 0.04 -0.22 -0.06 -0.08 0.12 0.20 17 1 -0.02 0.07 0.04 0.08 0.20 0.18 0.01 0.01 0.03 18 1 -0.02 -0.07 0.04 0.08 -0.20 0.18 -0.01 0.01 -0.03 19 8 0.02 0.00 0.05 -0.03 -0.02 0.01 -0.01 0.01 0.00 20 8 0.02 0.00 0.05 -0.03 0.02 0.01 0.01 0.01 0.00 21 6 -0.12 0.00 -0.14 0.05 0.00 0.01 0.00 -0.01 0.00 22 1 0.63 0.00 -0.19 -0.12 0.00 0.03 0.00 0.05 0.00 23 1 -0.31 0.00 0.64 0.08 0.00 -0.14 0.00 -0.04 0.00 28 29 30 A A A Frequencies -- 1036.8032 1043.7245 1049.3937 Red. masses -- 1.1227 1.7902 2.1140 Frc consts -- 0.7110 1.1490 1.3716 IR Inten -- 4.8661 35.5137 12.8311 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.03 0.01 0.06 2 6 0.01 0.00 0.00 -0.03 0.00 0.00 -0.13 -0.08 -0.03 3 6 -0.01 0.00 0.00 -0.03 0.00 0.00 0.13 -0.08 0.03 4 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.01 -0.06 5 1 0.01 0.00 0.00 -0.04 0.02 -0.01 -0.19 0.29 0.13 6 1 -0.01 0.00 0.00 -0.04 -0.02 -0.01 0.19 0.29 -0.13 7 6 -0.02 0.00 0.03 0.00 0.03 -0.01 0.00 0.02 -0.04 8 6 0.02 0.00 -0.03 0.00 -0.03 -0.01 0.00 0.02 0.04 9 1 0.02 0.01 0.03 0.09 0.03 0.11 -0.14 -0.12 -0.19 10 1 -0.03 0.01 -0.03 0.09 -0.03 0.11 0.14 -0.12 0.19 11 6 0.01 0.00 0.00 0.01 0.01 -0.01 -0.13 0.01 0.01 12 1 -0.01 -0.01 0.00 0.02 -0.04 -0.03 -0.01 0.27 0.10 13 1 0.01 0.00 -0.02 -0.04 0.11 0.01 -0.22 0.11 0.25 14 6 -0.01 0.00 0.00 0.01 -0.01 -0.01 0.13 0.01 -0.01 15 1 0.01 -0.01 0.00 0.02 0.04 -0.03 0.01 0.27 -0.10 16 1 -0.01 0.00 0.02 -0.04 -0.11 0.01 0.22 0.11 -0.25 17 1 0.17 -0.09 -0.04 0.41 -0.42 -0.22 -0.11 -0.05 -0.08 18 1 -0.17 -0.09 0.04 0.40 0.42 -0.21 0.11 -0.04 0.08 19 8 0.04 0.02 0.01 0.05 -0.05 -0.03 -0.02 0.01 0.03 20 8 -0.04 0.02 -0.01 0.05 0.05 -0.03 0.02 0.01 -0.03 21 6 0.00 -0.02 0.00 -0.18 0.00 0.14 0.00 -0.05 0.00 22 1 0.00 -0.77 0.00 -0.13 0.00 0.11 0.00 -0.10 0.00 23 1 0.00 0.56 0.00 -0.15 0.00 0.15 0.00 0.14 0.00 31 32 33 A A A Frequencies -- 1064.6961 1091.6201 1111.7160 Red. masses -- 3.9878 2.7130 1.7733 Frc consts -- 2.6634 1.9048 1.2913 IR Inten -- 0.2483 21.4844 15.6356 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.00 -0.03 0.02 0.02 0.07 -0.08 2 6 0.04 0.02 0.01 -0.03 -0.01 0.01 0.01 0.08 -0.01 3 6 -0.04 0.02 -0.01 -0.03 0.01 0.01 0.01 -0.08 -0.01 4 6 0.01 0.00 0.03 0.00 0.03 0.02 0.02 -0.07 -0.08 5 1 0.08 -0.14 -0.08 -0.04 0.01 0.03 0.07 0.02 -0.08 6 1 -0.08 -0.14 0.08 -0.04 -0.01 0.03 0.07 -0.02 -0.08 7 6 0.18 0.02 -0.18 -0.13 0.03 0.11 -0.06 0.01 0.04 8 6 -0.18 0.02 0.18 -0.13 -0.03 0.11 -0.06 -0.01 0.04 9 1 0.06 0.03 0.02 0.13 0.03 -0.02 -0.14 -0.06 0.37 10 1 -0.06 0.03 -0.02 0.13 -0.03 -0.02 -0.15 0.06 0.37 11 6 0.05 0.00 -0.02 0.02 0.00 -0.04 -0.02 0.06 0.06 12 1 0.03 -0.08 -0.04 0.15 -0.21 -0.12 -0.26 0.33 0.17 13 1 0.08 -0.07 -0.06 -0.18 0.34 0.13 0.12 -0.20 -0.07 14 6 -0.05 0.00 0.02 0.02 0.00 -0.04 -0.02 -0.06 0.06 15 1 -0.03 -0.08 0.04 0.15 0.21 -0.12 -0.26 -0.34 0.17 16 1 -0.08 -0.07 0.07 -0.18 -0.34 0.13 0.12 0.20 -0.07 17 1 -0.38 -0.09 -0.09 0.05 -0.33 -0.11 0.09 -0.13 -0.01 18 1 0.38 -0.09 0.09 0.04 0.33 -0.11 0.09 0.13 -0.01 19 8 -0.13 0.05 0.11 0.06 0.14 -0.02 0.03 0.05 -0.01 20 8 0.13 0.05 -0.11 0.06 -0.14 -0.02 0.03 -0.05 -0.01 21 6 0.00 -0.21 0.00 0.10 0.00 -0.10 0.02 0.00 -0.02 22 1 0.00 -0.04 0.00 0.22 0.00 -0.10 0.07 0.00 -0.03 23 1 0.00 0.56 0.00 0.09 0.00 -0.10 0.02 0.00 -0.03 34 35 36 A A A Frequencies -- 1140.7061 1141.6767 1167.4192 Red. masses -- 1.3702 1.1136 2.5693 Frc consts -- 1.0505 0.8552 2.0631 IR Inten -- 4.6412 1.6797 184.4386 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.04 0.00 0.01 0.00 0.00 -0.02 0.01 2 6 0.07 0.05 0.02 0.02 0.00 0.01 -0.01 -0.01 -0.01 3 6 0.07 -0.05 0.02 -0.02 0.00 -0.01 -0.01 0.01 -0.01 4 6 0.00 -0.04 -0.04 0.00 0.00 0.00 0.00 0.02 0.01 5 1 0.08 -0.11 -0.09 0.00 0.01 0.01 -0.01 -0.06 -0.03 6 1 0.08 0.11 -0.09 0.00 0.02 -0.01 -0.01 0.06 -0.03 7 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.08 -0.01 0.07 8 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.08 0.01 0.07 9 1 -0.25 -0.06 0.26 -0.05 0.01 0.08 0.06 0.01 -0.07 10 1 -0.25 0.06 0.26 0.04 0.01 -0.07 0.06 -0.01 -0.07 11 6 -0.05 0.04 0.00 -0.03 0.00 -0.06 0.01 0.02 0.00 12 1 0.13 -0.27 -0.11 -0.09 0.41 0.11 -0.05 0.06 0.02 13 1 -0.23 0.34 0.21 0.18 -0.49 -0.11 0.00 0.00 0.03 14 6 -0.05 -0.04 0.00 0.03 0.00 0.06 0.01 -0.02 0.00 15 1 0.13 0.25 -0.11 0.09 0.42 -0.11 -0.05 -0.06 0.02 16 1 -0.22 -0.32 0.20 -0.18 -0.51 0.11 0.00 0.00 0.03 17 1 -0.15 0.06 -0.03 0.01 0.01 0.02 -0.47 0.38 0.22 18 1 -0.15 -0.06 -0.03 -0.01 0.01 -0.02 -0.47 -0.38 0.22 19 8 -0.01 -0.02 0.00 0.00 0.00 0.00 0.14 -0.04 -0.11 20 8 -0.01 0.02 0.00 0.00 0.00 0.00 0.14 0.04 -0.11 21 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.13 0.00 0.10 22 1 -0.03 0.00 0.01 0.00 -0.01 0.00 0.07 0.00 0.04 23 1 -0.01 0.00 0.01 0.00 -0.01 0.00 -0.03 0.00 -0.07 37 38 39 A A A Frequencies -- 1173.5362 1190.3362 1192.2814 Red. masses -- 1.2154 1.0330 1.3286 Frc consts -- 0.9862 0.8623 1.1127 IR Inten -- 4.0301 0.0066 3.4704 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.05 -0.01 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.03 0.03 -0.01 0.01 0.02 0.00 0.01 0.00 3 6 0.00 -0.03 0.03 0.01 0.01 -0.02 0.00 0.01 0.00 4 6 0.00 -0.04 -0.05 0.01 -0.01 0.00 0.00 0.00 0.00 5 1 -0.07 0.61 0.30 0.05 -0.31 -0.16 0.01 -0.06 -0.03 6 1 -0.07 -0.61 0.30 -0.05 -0.31 0.16 -0.01 -0.06 0.03 7 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.05 -0.06 0.04 8 6 0.01 0.00 0.00 0.00 0.01 0.00 0.05 -0.06 -0.04 9 1 -0.04 -0.04 0.02 0.30 0.00 -0.49 0.03 0.01 -0.05 10 1 -0.04 0.04 0.02 -0.31 0.00 0.49 -0.03 0.01 0.05 11 6 0.01 -0.06 -0.02 -0.02 0.01 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 -0.03 0.18 0.06 -0.01 0.00 0.00 13 1 -0.05 0.05 0.05 -0.03 0.06 -0.01 -0.01 0.01 0.01 14 6 0.01 0.06 -0.02 0.02 0.01 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.03 0.18 -0.06 0.01 0.00 0.00 16 1 -0.05 -0.05 0.05 0.03 0.06 0.01 0.01 0.01 -0.01 17 1 -0.07 0.03 0.00 0.06 -0.03 -0.01 -0.37 0.39 0.20 18 1 -0.07 -0.03 0.00 -0.06 -0.03 0.01 0.37 0.39 -0.20 19 8 0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.03 0.05 0.03 20 8 0.01 0.01 -0.01 0.00 -0.01 0.00 0.03 0.05 -0.03 21 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 -0.04 0.00 22 1 -0.01 0.00 0.00 0.00 0.03 0.00 0.00 -0.42 0.00 23 1 -0.01 0.00 0.01 0.00 0.02 0.00 0.00 -0.35 0.00 40 41 42 A A A Frequencies -- 1201.4208 1269.9802 1276.9388 Red. masses -- 1.1077 1.1119 1.5412 Frc consts -- 0.9420 1.0566 1.4807 IR Inten -- 1.8908 15.8617 4.4379 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 2 6 0.00 0.02 0.01 0.00 -0.01 0.00 0.02 0.03 -0.02 3 6 0.00 -0.02 0.01 0.00 -0.01 0.00 0.02 -0.03 -0.02 4 6 0.01 0.02 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 5 1 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.15 0.10 6 1 0.02 0.01 -0.01 0.00 0.00 0.00 -0.02 -0.15 0.10 7 6 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.19 -0.01 -0.24 0.04 -0.01 -0.06 0.18 -0.02 -0.20 10 1 0.19 0.01 -0.24 -0.04 -0.01 0.06 0.18 0.02 -0.20 11 6 0.00 0.04 0.00 0.04 0.04 -0.04 -0.01 0.15 0.00 12 1 -0.24 0.37 0.14 -0.46 -0.18 -0.07 -0.24 -0.34 -0.14 13 1 -0.19 0.34 0.17 -0.07 -0.21 0.44 0.02 -0.30 0.28 14 6 0.00 -0.04 0.00 -0.04 0.04 0.04 -0.01 -0.15 0.00 15 1 -0.23 -0.37 0.14 0.46 -0.18 0.07 -0.24 0.34 -0.14 16 1 -0.19 -0.35 0.17 0.07 -0.21 -0.44 0.02 0.30 0.27 17 1 -0.04 0.00 -0.03 0.02 -0.01 0.00 0.04 -0.01 0.00 18 1 -0.04 0.00 -0.03 -0.02 -0.01 0.00 0.04 0.01 0.00 19 8 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 22 1 -0.03 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.01 23 1 0.00 0.00 0.02 0.00 0.00 0.00 -0.02 0.00 0.09 43 44 45 A A A Frequencies -- 1285.3285 1287.3894 1301.8112 Red. masses -- 1.4488 1.1222 1.5252 Frc consts -- 1.4102 1.0959 1.5230 IR Inten -- 39.2115 2.5246 9.8589 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 0.00 0.03 0.01 2 6 0.03 0.03 -0.02 0.00 0.00 0.00 -0.03 -0.01 0.03 3 6 0.03 -0.03 -0.02 0.00 0.00 0.00 0.03 -0.01 -0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 5 1 -0.02 0.13 0.08 0.01 -0.02 -0.01 0.03 -0.19 -0.11 6 1 -0.02 -0.14 0.08 0.01 0.02 -0.01 -0.03 -0.19 0.11 7 6 0.00 0.00 0.00 -0.02 0.00 0.01 -0.06 -0.05 0.04 8 6 0.00 0.00 0.00 -0.02 0.00 0.01 0.06 -0.05 -0.04 9 1 0.15 -0.02 -0.17 -0.02 0.00 0.03 -0.08 0.00 0.14 10 1 0.15 0.02 -0.17 -0.02 0.00 0.03 0.08 0.00 -0.14 11 6 -0.08 0.09 0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 12 1 0.45 0.09 0.01 0.02 0.02 0.01 -0.06 0.06 0.03 13 1 0.09 0.15 -0.40 0.00 0.02 -0.03 -0.04 0.06 0.04 14 6 -0.08 -0.09 0.05 0.00 0.01 0.00 0.00 -0.01 0.00 15 1 0.45 -0.09 0.01 0.02 -0.02 0.01 0.06 0.06 -0.03 16 1 0.09 -0.15 -0.40 0.00 -0.02 -0.03 0.04 0.06 -0.04 17 1 0.01 0.00 0.01 -0.04 0.02 0.02 -0.11 0.13 0.08 18 1 0.01 0.00 0.01 -0.04 -0.02 0.02 0.11 0.14 -0.08 19 8 0.00 0.00 0.00 0.02 -0.01 -0.02 0.05 0.03 -0.03 20 8 0.00 0.00 0.00 0.02 0.01 -0.02 -0.05 0.03 0.03 21 6 0.00 0.00 0.00 0.07 0.00 -0.05 0.00 -0.13 0.00 22 1 -0.01 0.00 0.00 -0.71 0.00 0.07 0.00 0.58 0.00 23 1 0.00 0.00 0.01 -0.17 0.00 0.67 0.00 0.60 0.00 46 47 48 A A A Frequencies -- 1305.4154 1345.4607 1394.4859 Red. masses -- 1.3631 1.8488 4.6166 Frc consts -- 1.3686 1.9719 5.2893 IR Inten -- 2.2884 17.2360 35.7084 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.03 0.00 0.03 0.01 0.03 -0.18 -0.07 2 6 -0.05 -0.02 0.06 -0.05 -0.05 0.05 -0.12 0.08 0.04 3 6 0.05 -0.02 -0.06 0.05 -0.05 -0.05 -0.12 -0.08 0.04 4 6 0.01 0.06 -0.03 0.00 0.03 -0.01 0.03 0.18 -0.07 5 1 0.06 -0.40 -0.23 0.02 -0.19 -0.11 0.06 -0.03 0.03 6 1 -0.06 -0.40 0.23 -0.02 -0.19 0.11 0.06 0.03 0.03 7 6 0.03 0.02 -0.02 0.00 0.00 0.00 0.09 0.30 0.03 8 6 -0.03 0.02 0.02 0.00 0.00 0.00 0.09 -0.30 0.03 9 1 -0.20 -0.01 0.31 0.03 -0.03 0.00 0.09 -0.01 0.22 10 1 0.20 -0.01 -0.31 -0.03 -0.03 0.00 0.09 0.01 0.22 11 6 0.00 -0.03 0.01 -0.11 0.11 0.09 0.02 0.02 0.00 12 1 -0.12 0.14 0.07 0.15 -0.42 -0.15 0.09 -0.10 -0.04 13 1 -0.08 0.14 0.08 0.17 -0.38 -0.10 0.13 -0.18 -0.13 14 6 0.00 -0.03 -0.01 0.11 0.11 -0.09 0.02 -0.02 0.00 15 1 0.12 0.14 -0.07 -0.15 -0.42 0.15 0.09 0.10 -0.04 16 1 0.08 0.14 -0.08 -0.17 -0.38 0.10 0.13 0.18 -0.13 17 1 0.06 -0.07 -0.04 0.01 -0.01 -0.01 -0.42 -0.10 -0.01 18 1 -0.06 -0.07 0.04 -0.01 -0.01 0.01 -0.42 0.10 -0.01 19 8 -0.02 -0.02 0.01 0.00 0.00 0.00 -0.02 -0.03 0.00 20 8 0.02 -0.02 -0.01 0.00 0.00 0.00 -0.02 0.03 0.00 21 6 0.00 0.05 0.00 0.00 0.00 0.00 0.03 0.00 -0.01 22 1 0.00 -0.23 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 23 1 0.00 -0.24 0.00 0.00 -0.01 0.00 0.03 0.00 -0.03 49 50 51 A A A Frequencies -- 1441.6010 1557.3885 1607.3132 Red. masses -- 3.4397 8.7819 7.9804 Frc consts -- 4.2117 12.5496 12.1471 IR Inten -- 1.2779 17.1087 5.9571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.21 -0.09 -0.06 0.34 0.18 -0.12 0.19 0.33 2 6 -0.12 0.02 0.20 0.11 -0.13 -0.19 0.16 -0.15 -0.33 3 6 -0.12 -0.02 0.20 0.11 0.13 -0.19 -0.16 -0.15 0.33 4 6 0.04 -0.21 -0.09 -0.06 -0.34 0.18 0.12 0.19 -0.33 5 1 0.11 -0.20 -0.29 -0.07 0.05 0.02 -0.03 -0.32 -0.05 6 1 0.11 0.20 -0.29 -0.07 -0.05 0.02 0.03 -0.32 0.05 7 6 0.01 0.01 0.00 -0.01 0.36 -0.02 -0.02 0.01 0.00 8 6 0.01 -0.01 0.00 -0.01 -0.36 -0.02 0.02 0.01 0.00 9 1 0.23 -0.05 -0.38 0.05 0.09 -0.09 0.09 -0.14 -0.06 10 1 0.23 0.06 -0.38 0.05 -0.09 -0.09 -0.09 -0.14 0.06 11 6 0.03 0.01 -0.03 -0.02 -0.02 0.01 0.04 0.01 -0.04 12 1 0.14 -0.13 -0.07 -0.12 0.11 0.04 0.16 -0.10 -0.04 13 1 0.06 -0.09 -0.06 -0.07 0.10 0.08 0.03 -0.05 -0.06 14 6 0.03 -0.01 -0.03 -0.02 0.02 0.01 -0.04 0.01 0.04 15 1 0.14 0.13 -0.07 -0.12 -0.11 0.04 -0.16 -0.10 0.04 16 1 0.06 0.09 -0.06 -0.07 -0.10 0.08 -0.03 -0.06 0.06 17 1 -0.04 0.00 -0.01 -0.11 -0.09 0.22 -0.05 -0.01 -0.03 18 1 -0.04 0.00 -0.01 -0.11 0.09 0.22 0.05 -0.01 0.04 19 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2653.2063 2661.2431 2675.5218 Red. masses -- 1.0785 1.0951 1.0894 Frc consts -- 4.4730 4.5697 4.5945 IR Inten -- 1.5039 25.0238 69.6984 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 10 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 11 6 0.03 0.00 0.04 0.00 0.00 0.00 -0.04 0.00 -0.05 12 1 0.00 0.17 -0.43 0.00 0.00 0.00 0.00 -0.17 0.42 13 1 -0.48 -0.18 -0.16 0.00 0.00 0.00 0.48 0.19 0.16 14 6 -0.03 0.00 -0.04 0.00 0.00 0.00 -0.04 0.00 -0.05 15 1 0.00 0.17 0.43 0.00 0.00 0.00 0.00 0.17 0.42 16 1 0.48 -0.18 0.16 0.00 0.00 0.00 0.48 -0.19 0.17 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.05 0.00 0.07 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.08 0.00 -0.77 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.61 0.00 -0.15 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2699.4993 2737.0353 2738.5900 Red. masses -- 1.0403 1.0584 1.0649 Frc consts -- 4.4667 4.6717 4.7055 IR Inten -- 28.9719 0.9741 25.9050 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 -0.04 -0.01 3 6 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 -0.04 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 5 1 0.00 0.00 -0.01 -0.03 -0.04 0.06 -0.06 -0.07 0.11 6 1 0.00 0.00 -0.01 0.04 -0.04 -0.06 0.06 -0.07 -0.11 7 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.02 0.01 8 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.02 -0.01 9 1 0.00 0.00 0.00 -0.05 0.33 -0.04 -0.08 0.53 -0.06 10 1 0.00 0.00 0.00 0.05 0.32 0.04 0.07 0.49 0.05 11 6 0.00 0.00 0.00 0.02 0.02 -0.02 -0.01 -0.02 0.01 12 1 0.00 0.00 0.01 0.03 -0.16 0.43 -0.02 0.08 -0.22 13 1 0.00 0.00 0.00 -0.35 -0.13 -0.15 0.17 0.06 0.07 14 6 0.00 0.00 0.00 -0.02 0.02 0.02 0.01 -0.02 -0.01 15 1 0.00 0.00 0.01 -0.03 -0.15 -0.43 0.02 0.11 0.30 16 1 0.00 0.00 0.00 0.35 -0.13 0.15 -0.23 0.08 -0.10 17 1 -0.01 -0.01 0.02 -0.04 -0.08 0.08 -0.09 -0.18 0.18 18 1 -0.01 0.01 0.02 0.04 -0.08 -0.08 0.09 -0.17 -0.18 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.05 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.10 0.00 0.63 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.73 0.00 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2738.7486 2742.7997 2748.2376 Red. masses -- 1.0473 1.0707 1.0742 Frc consts -- 4.6283 4.7457 4.7803 IR Inten -- 39.1680 9.7504 204.8173 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.01 0.02 0.00 0.00 0.05 0.01 0.00 0.02 0.00 3 6 0.01 -0.01 0.00 0.00 -0.05 0.01 0.00 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 1 0.01 0.01 -0.01 0.06 0.08 -0.11 0.02 0.02 -0.03 6 1 0.00 0.00 0.01 0.06 -0.07 -0.11 -0.02 0.02 0.03 7 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.04 0.03 8 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 0.04 -0.03 9 1 -0.02 0.12 -0.01 -0.09 0.62 -0.07 0.04 -0.29 0.03 10 1 -0.03 -0.21 -0.02 -0.09 -0.64 -0.07 -0.04 -0.28 -0.03 11 6 0.03 0.02 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 12 1 0.04 -0.18 0.51 -0.01 0.04 -0.12 0.00 -0.01 0.04 13 1 -0.40 -0.14 -0.17 0.08 0.03 0.04 -0.02 -0.01 -0.01 14 6 0.03 -0.02 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 15 1 0.03 0.17 0.47 -0.01 -0.04 -0.12 0.00 -0.01 -0.03 16 1 -0.37 0.13 -0.16 0.08 -0.03 0.04 0.02 -0.01 0.01 17 1 0.01 0.02 -0.02 -0.06 -0.13 0.13 -0.21 -0.43 0.44 18 1 0.00 0.01 0.01 -0.07 0.13 0.14 0.20 -0.42 -0.43 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 -0.01 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 61 62 63 A A A Frequencies -- 2754.8553 2758.5141 2769.1124 Red. masses -- 1.0811 1.0701 1.0780 Frc consts -- 4.8340 4.7975 4.8702 IR Inten -- 198.1777 65.8192 57.0965 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.02 0.03 -0.04 0.02 0.02 -0.04 2 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 3 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 4 6 -0.01 0.00 0.01 -0.02 0.03 0.04 0.02 -0.02 -0.04 5 1 0.08 0.09 -0.14 -0.28 -0.34 0.52 -0.28 -0.33 0.50 6 1 0.08 -0.09 -0.14 0.28 -0.34 -0.52 -0.28 0.33 0.51 7 6 -0.02 0.04 0.04 0.00 0.00 0.00 0.00 0.01 0.01 8 6 -0.02 -0.04 0.04 0.00 0.00 0.00 0.00 -0.01 0.01 9 1 -0.02 0.15 -0.02 0.02 -0.17 0.02 -0.03 0.18 -0.02 10 1 -0.02 -0.15 -0.02 -0.02 -0.17 -0.02 -0.03 -0.18 -0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.02 -0.04 0.00 0.00 0.00 0.00 0.01 -0.04 13 1 0.02 0.01 0.01 0.00 0.00 0.00 0.02 0.01 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.02 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.04 16 1 0.02 -0.01 0.01 0.00 0.00 0.00 0.02 -0.01 0.01 17 1 0.21 0.43 -0.44 0.01 0.02 -0.02 0.04 0.09 -0.09 18 1 0.21 -0.44 -0.45 -0.01 0.02 0.02 0.04 -0.09 -0.09 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 23 1 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 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 -- 923.873281669.084021815.37867 X 0.99938 0.00002 -0.03513 Y -0.00003 1.00000 -0.00014 Z 0.03513 0.00014 0.99938 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.05189 0.04771 Rotational constants (GHZ): 1.95345 1.08128 0.99414 1 imaginary frequencies ignored. Zero-point vibrational energy 469019.8 (Joules/Mol) 112.09841 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 110.84 182.83 228.15 262.41 293.48 (Kelvin) 323.35 368.84 517.01 656.40 758.53 769.73 819.96 1000.92 1106.49 1119.59 1134.75 1185.61 1238.43 1240.36 1340.60 1360.43 1379.03 1395.59 1427.86 1435.03 1447.88 1491.73 1501.68 1509.84 1531.86 1570.60 1599.51 1641.22 1642.62 1679.65 1688.45 1712.63 1715.42 1728.57 1827.22 1837.23 1849.30 1852.26 1873.01 1878.20 1935.82 2006.35 2074.14 2240.73 2312.56 3817.37 3828.93 3849.47 3883.97 3937.98 3940.22 3940.44 3946.27 3954.10 3963.62 3968.88 3984.13 Zero-point correction= 0.178640 (Hartree/Particle) Thermal correction to Energy= 0.188159 Thermal correction to Enthalpy= 0.189103 Thermal correction to Gibbs Free Energy= 0.144092 Sum of electronic and zero-point Energies= 0.172487 Sum of electronic and thermal Energies= 0.182005 Sum of electronic and thermal Enthalpies= 0.182949 Sum of electronic and thermal Free Energies= 0.137939 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.071 37.657 94.733 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.416 Vibrational 116.294 31.696 24.348 Vibration 1 0.599 1.964 3.965 Vibration 2 0.611 1.926 2.990 Vibration 3 0.621 1.893 2.567 Vibration 4 0.630 1.864 2.304 Vibration 5 0.640 1.834 2.097 Vibration 6 0.649 1.803 1.921 Vibration 7 0.666 1.752 1.686 Vibration 8 0.734 1.556 1.125 Vibration 9 0.814 1.347 0.777 Vibration 10 0.882 1.190 0.593 Vibration 11 0.890 1.173 0.576 Vibration 12 0.926 1.096 0.504 Q Log10(Q) Ln(Q) Total Bot 0.527486D-66 -66.277789 -152.610249 Total V=0 0.777712D+16 15.890819 36.589963 Vib (Bot) 0.119469D-79 -79.922744 -184.028918 Vib (Bot) 1 0.267458D+01 0.427256 0.983794 Vib (Bot) 2 0.160547D+01 0.205602 0.473416 Vib (Bot) 3 0.127545D+01 0.105664 0.243299 Vib (Bot) 4 0.110032D+01 0.041520 0.095604 Vib (Bot) 5 0.976020D+00 -0.010541 -0.024273 Vib (Bot) 6 0.878388D+00 -0.056313 -0.129666 Vib (Bot) 7 0.759005D+00 -0.119755 -0.275747 Vib (Bot) 8 0.510302D+00 -0.292173 -0.672754 Vib (Bot) 9 0.373986D+00 -0.427145 -0.983537 Vib (Bot) 10 0.304140D+00 -0.516927 -1.190268 Vib (Bot) 11 0.297546D+00 -0.526446 -1.212188 Vib (Bot) 12 0.270084D+00 -0.568502 -1.309024 Vib (V=0) 0.176143D+03 2.245864 5.171294 Vib (V=0) 1 0.322092D+01 0.507980 1.169666 Vib (V=0) 2 0.218153D+01 0.338760 0.780025 Vib (V=0) 3 0.186995D+01 0.271831 0.625914 Vib (V=0) 4 0.170860D+01 0.232640 0.535674 Vib (V=0) 5 0.159664D+01 0.203206 0.467900 Vib (V=0) 6 0.151073D+01 0.179186 0.412590 Vib (V=0) 7 0.140889D+01 0.148878 0.342805 Vib (V=0) 8 0.121443D+01 0.084372 0.194273 Vib (V=0) 9 0.112439D+01 0.050918 0.117242 Vib (V=0) 10 0.108524D+01 0.035524 0.081797 Vib (V=0) 11 0.108184D+01 0.034162 0.078660 Vib (V=0) 12 0.106828D+01 0.028686 0.066052 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.598929D+06 5.777375 13.302898 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015753 0.000035224 0.000034204 2 6 -0.000016610 -0.000013785 -0.000034661 3 6 -0.000005641 0.000008565 -0.000024131 4 6 -0.000004399 -0.000022037 0.000021061 5 1 -0.000001091 0.000001643 0.000000070 6 1 -0.000002497 -0.000000889 -0.000000948 7 6 0.000012625 -0.000029486 -0.000000264 8 6 -0.000015190 0.000027788 -0.000018719 9 1 -0.000002316 -0.000005444 -0.000008421 10 1 0.000003843 -0.000002882 0.000002464 11 6 -0.000014443 0.000003731 0.000001477 12 1 -0.000001909 -0.000001883 -0.000001333 13 1 -0.000002866 0.000000940 0.000005013 14 6 -0.000003224 0.000003342 -0.000002810 15 1 -0.000007627 0.000002805 -0.000001283 16 1 0.000002150 -0.000004346 -0.000007681 17 1 0.000028990 0.000003223 0.000018789 18 1 0.000007890 0.000000269 -0.000010658 19 8 0.000013929 -0.000008580 0.000015840 20 8 0.000020707 0.000007009 0.000004781 21 6 0.000004577 -0.000004884 0.000007994 22 1 -0.000002055 -0.000000268 0.000001755 23 1 0.000000910 -0.000000053 -0.000002538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035224 RMS 0.000012888 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041204 RMS 0.000006386 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08428 0.00089 0.00183 0.00290 0.00484 Eigenvalues --- 0.00571 0.00925 0.00990 0.01176 0.01445 Eigenvalues --- 0.01565 0.01764 0.01944 0.02218 0.02366 Eigenvalues --- 0.02649 0.02889 0.03003 0.03098 0.03234 Eigenvalues --- 0.03666 0.04158 0.04532 0.04783 0.05012 Eigenvalues --- 0.05203 0.05461 0.05711 0.06777 0.06827 Eigenvalues --- 0.07181 0.07739 0.08516 0.08907 0.09797 Eigenvalues --- 0.10234 0.10423 0.10533 0.12906 0.18562 Eigenvalues --- 0.21194 0.22224 0.22642 0.23816 0.23975 Eigenvalues --- 0.24665 0.25140 0.25196 0.26360 0.26597 Eigenvalues --- 0.26788 0.27454 0.28156 0.28505 0.30765 Eigenvalues --- 0.32040 0.32226 0.34006 0.36179 0.41927 Eigenvalues --- 0.48708 0.51033 0.57118 Eigenvectors required to have negative eigenvalues: R4 R8 R11 D64 R13 1 0.61815 0.45047 0.16384 -0.15418 -0.15274 R2 D62 A46 R1 R7 1 0.15111 0.13873 0.13827 -0.13806 -0.13088 Angle between quadratic step and forces= 73.65 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044587 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62348 0.00004 0.00000 0.00012 0.00012 2.62360 R2 2.66065 -0.00001 0.00000 -0.00002 -0.00002 2.66063 R3 2.05228 0.00000 0.00000 -0.00001 -0.00001 2.05227 R4 4.04918 -0.00003 0.00000 -0.00134 -0.00134 4.04785 R5 2.05830 0.00000 0.00000 0.00004 0.00004 2.05833 R6 2.85362 0.00000 0.00000 0.00006 0.00006 2.85367 R7 2.62366 0.00002 0.00000 -0.00006 -0.00006 2.62360 R8 4.04658 -0.00001 0.00000 0.00127 0.00127 4.04785 R9 2.05838 0.00000 0.00000 -0.00005 -0.00005 2.05833 R10 2.85375 -0.00001 0.00000 -0.00008 -0.00008 2.85367 R11 4.45924 -0.00001 0.00000 -0.00051 -0.00051 4.45873 R12 2.05226 0.00000 0.00000 0.00001 0.00001 2.05227 R13 2.64439 0.00002 0.00000 0.00001 0.00001 2.64440 R14 2.02805 0.00001 0.00000 0.00007 0.00007 2.02812 R15 2.66716 0.00000 0.00000 0.00010 0.00010 2.66726 R16 2.02820 0.00000 0.00000 -0.00007 -0.00007 2.02812 R17 2.66743 -0.00001 0.00000 -0.00017 -0.00017 2.66726 R18 4.56306 -0.00001 0.00000 -0.00062 -0.00062 4.56244 R19 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 R20 2.10002 0.00000 0.00000 0.00002 0.00002 2.10003 R21 2.91502 0.00000 0.00000 0.00000 0.00000 2.91502 R22 4.40177 -0.00001 0.00000 -0.00024 -0.00024 4.40153 R23 2.08943 0.00000 0.00000 0.00003 0.00003 2.08945 R24 2.10006 0.00000 0.00000 -0.00003 -0.00003 2.10003 R25 2.74593 0.00000 0.00000 -0.00004 -0.00004 2.74589 R26 2.74580 0.00001 0.00000 0.00009 0.00009 2.74589 R27 2.07466 0.00000 0.00000 -0.00001 -0.00001 2.07465 R28 2.07331 0.00000 0.00000 0.00001 0.00001 2.07332 A1 2.06024 0.00000 0.00000 0.00001 0.00001 2.06025 A2 2.10995 0.00000 0.00000 -0.00004 -0.00004 2.10991 A3 2.09695 0.00000 0.00000 0.00001 0.00001 2.09696 A4 1.70191 0.00000 0.00000 0.00036 0.00036 1.70227 A5 2.09667 0.00000 0.00000 -0.00012 -0.00012 2.09655 A6 2.09443 0.00000 0.00000 0.00007 0.00007 2.09450 A7 1.71218 0.00000 0.00000 0.00010 0.00010 1.71228 A8 1.66245 -0.00001 0.00000 -0.00016 -0.00016 1.66229 A9 2.01610 0.00000 0.00000 -0.00007 -0.00007 2.01603 A10 1.70250 0.00000 0.00000 -0.00023 -0.00023 1.70227 A11 2.09642 0.00000 0.00000 0.00014 0.00014 2.09655 A12 2.09447 0.00000 0.00000 0.00003 0.00003 2.09450 A13 2.16478 0.00000 0.00000 -0.00019 -0.00019 2.16459 A14 1.71236 0.00000 0.00000 -0.00009 -0.00009 1.71227 A15 1.66249 -0.00001 0.00000 -0.00019 -0.00019 1.66230 A16 2.01598 0.00000 0.00000 0.00005 0.00005 2.01603 A17 1.49370 0.00000 0.00000 -0.00021 -0.00021 1.49348 A18 2.06024 0.00000 0.00000 0.00000 0.00000 2.06025 A19 2.09698 0.00000 0.00000 -0.00002 -0.00002 2.09696 A20 2.10989 0.00000 0.00000 0.00002 0.00002 2.10991 A21 1.88243 0.00000 0.00000 0.00011 0.00011 1.88255 A22 1.53256 0.00000 0.00000 0.00058 0.00058 1.53314 A23 1.77910 -0.00002 0.00000 -0.00024 -0.00024 1.77887 A24 2.29979 0.00000 0.00000 -0.00026 -0.00026 2.29954 A25 1.90625 0.00000 0.00000 -0.00005 -0.00005 1.90620 A26 1.94730 0.00000 0.00000 0.00002 0.00002 1.94733 A27 1.88265 0.00000 0.00000 -0.00010 -0.00010 1.88255 A28 1.77934 -0.00001 0.00000 -0.00047 -0.00047 1.77887 A29 2.29919 0.00000 0.00000 0.00035 0.00035 2.29954 A30 1.90609 0.00000 0.00000 0.00010 0.00010 1.90620 A31 1.94699 0.00000 0.00000 0.00034 0.00034 1.94733 A32 1.93893 0.00000 0.00000 0.00002 0.00002 1.93894 A33 1.87881 0.00000 0.00000 -0.00008 -0.00008 1.87874 A34 1.96885 0.00000 0.00000 0.00004 0.00004 1.96889 A35 1.83850 0.00000 0.00000 0.00005 0.00005 1.83855 A36 1.92717 0.00000 0.00000 -0.00004 -0.00004 1.92713 A37 1.90605 0.00000 0.00000 0.00000 0.00000 1.90605 A38 1.69764 0.00000 0.00000 -0.00043 -0.00043 1.69721 A39 1.96892 0.00000 0.00000 -0.00002 -0.00002 1.96889 A40 1.93902 0.00000 0.00000 -0.00008 -0.00008 1.93894 A41 1.87861 0.00000 0.00000 0.00013 0.00013 1.87874 A42 1.92719 0.00000 0.00000 -0.00006 -0.00006 1.92713 A43 1.90597 0.00000 0.00000 0.00008 0.00008 1.90605 A44 1.83859 0.00000 0.00000 -0.00004 -0.00004 1.83855 A45 0.96173 0.00000 0.00000 0.00008 0.00008 0.96181 A46 1.46401 0.00000 0.00000 0.00081 0.00081 1.46482 A47 1.77797 0.00000 0.00000 0.00091 0.00091 1.77888 A48 1.10966 0.00000 0.00000 -0.00002 -0.00002 1.10964 A49 1.86978 -0.00001 0.00000 -0.00001 -0.00001 1.86977 A50 1.86979 0.00000 0.00000 -0.00001 -0.00001 1.86977 A51 1.85869 0.00001 0.00000 0.00004 0.00004 1.85873 A52 1.89737 0.00000 0.00000 0.00004 0.00004 1.89741 A53 1.88611 0.00000 0.00000 0.00000 0.00000 1.88611 A54 1.89744 0.00000 0.00000 -0.00003 -0.00003 1.89741 A55 1.88616 0.00000 0.00000 -0.00005 -0.00005 1.88611 A56 2.03078 0.00000 0.00000 0.00001 0.00001 2.03079 D1 -1.13625 0.00000 0.00000 -0.00001 -0.00001 -1.13626 D2 -2.95031 0.00000 0.00000 -0.00032 -0.00032 -2.95063 D3 0.61833 0.00000 0.00000 0.00004 0.00004 0.61837 D4 1.81406 0.00000 0.00000 -0.00011 -0.00011 1.81394 D5 0.00000 0.00000 0.00000 -0.00042 -0.00042 -0.00043 D6 -2.71455 0.00000 0.00000 -0.00006 -0.00006 -2.71462 D7 0.00049 0.00000 0.00000 -0.00049 -0.00049 0.00000 D8 2.95213 0.00000 0.00000 -0.00045 -0.00045 2.95167 D9 -2.95130 0.00000 0.00000 -0.00038 -0.00038 -2.95167 D10 0.00034 0.00000 0.00000 -0.00034 -0.00034 0.00000 D11 0.99929 0.00000 0.00000 0.00004 0.00004 0.99933 D12 -2.95434 0.00000 0.00000 0.00003 0.00003 -2.95431 D13 -1.00670 0.00000 0.00000 0.00017 0.00017 -1.00654 D14 3.12892 0.00000 0.00000 0.00003 0.00003 3.12894 D15 -0.82472 0.00000 0.00000 0.00002 0.00002 -0.82470 D16 1.12292 0.00000 0.00000 0.00015 0.00015 1.12307 D17 -1.11672 0.00000 0.00000 -0.00006 -0.00006 -1.11678 D18 1.21283 0.00000 0.00000 -0.00007 -0.00007 1.21276 D19 -3.12272 0.00000 0.00000 0.00006 0.00006 -3.12265 D20 -0.58907 0.00000 0.00000 0.00065 0.00065 -0.58842 D21 -2.76389 0.00000 0.00000 0.00080 0.00080 -2.76308 D22 1.51476 0.00000 0.00000 0.00082 0.00082 1.51558 D23 1.18786 0.00000 0.00000 0.00099 0.00099 1.18885 D24 -0.98696 0.00000 0.00000 0.00115 0.00115 -0.98581 D25 -2.99150 0.00000 0.00000 0.00117 0.00117 -2.99033 D26 2.96069 0.00000 0.00000 0.00100 0.00100 2.96170 D27 0.78587 0.00000 0.00000 0.00116 0.00116 0.78703 D28 -1.21867 0.00000 0.00000 0.00118 0.00118 -1.21749 D29 1.13637 0.00000 0.00000 -0.00012 -0.00012 1.13626 D30 -1.81380 0.00000 0.00000 -0.00014 -0.00014 -1.81394 D31 2.95095 0.00000 0.00000 -0.00032 -0.00032 2.95063 D32 0.00078 0.00000 0.00000 -0.00035 -0.00035 0.00043 D33 -0.61861 0.00000 0.00000 0.00025 0.00025 -0.61837 D34 2.71440 0.00000 0.00000 0.00022 0.00022 2.71462 D35 1.23874 0.00000 0.00000 -0.00019 -0.00019 1.23855 D36 -1.71144 0.00000 0.00000 -0.00022 -0.00022 -1.71166 D37 -0.99945 0.00000 0.00000 0.00012 0.00012 -0.99933 D38 1.00655 -0.00001 0.00000 -0.00002 -0.00002 1.00654 D39 -3.12900 0.00000 0.00000 0.00005 0.00005 -3.12894 D40 -1.12299 -0.00001 0.00000 -0.00008 -0.00008 -1.12307 D41 1.11672 0.00000 0.00000 0.00006 0.00006 1.11678 D42 3.12273 -0.00001 0.00000 -0.00007 -0.00007 3.12265 D43 2.76264 0.00000 0.00000 0.00045 0.00045 2.76309 D44 -1.51606 0.00000 0.00000 0.00048 0.00048 -1.51558 D45 0.58797 0.00000 0.00000 0.00046 0.00046 0.58842 D46 0.98499 0.00000 0.00000 0.00083 0.00083 0.98582 D47 2.98948 0.00000 0.00000 0.00086 0.00086 2.99034 D48 -1.18968 0.00000 0.00000 0.00083 0.00083 -1.18885 D49 -0.78805 0.00000 0.00000 0.00102 0.00102 -0.78703 D50 1.21645 0.00000 0.00000 0.00104 0.00104 1.21749 D51 -2.96271 0.00000 0.00000 0.00102 0.00102 -2.96169 D52 0.54384 0.00000 0.00000 0.00081 0.00081 0.54465 D53 2.54833 0.00000 0.00000 0.00084 0.00084 2.54917 D54 -1.63083 0.00000 0.00000 0.00082 0.00082 -1.63001 D55 -2.43998 0.00000 0.00000 -0.00019 -0.00019 -2.44017 D56 -0.28317 0.00000 0.00000 -0.00039 -0.00039 -0.28356 D57 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D58 1.80895 0.00001 0.00000 -0.00130 -0.00130 1.80765 D59 -1.92044 0.00002 0.00000 0.00042 0.00042 -1.92002 D60 -1.80671 -0.00001 0.00000 -0.00094 -0.00094 -1.80765 D61 0.00211 0.00000 0.00000 -0.00211 -0.00211 0.00000 D62 2.55591 0.00001 0.00000 -0.00039 -0.00039 2.55551 D63 1.92039 -0.00002 0.00000 -0.00037 -0.00037 1.92002 D64 -2.55397 -0.00001 0.00000 -0.00154 -0.00154 -2.55551 D65 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00000 D66 1.89181 0.00000 0.00000 0.00009 0.00009 1.89190 D67 -0.09660 0.00000 0.00000 0.00009 0.00009 -0.09651 D68 -2.77901 0.00000 0.00000 0.00064 0.00064 -2.77837 D69 -2.29519 0.00000 0.00000 0.00082 0.00082 -2.29436 D70 -1.22485 0.00000 0.00000 0.00083 0.00083 -1.22402 D71 1.44444 -0.00001 0.00000 -0.00087 -0.00087 1.44357 D72 2.51478 -0.00001 0.00000 -0.00086 -0.00086 2.51392 D73 -1.89181 0.00001 0.00000 -0.00008 -0.00008 -1.89190 D74 0.09689 0.00000 0.00000 -0.00038 -0.00038 0.09651 D75 2.77738 0.00001 0.00000 0.00099 0.00099 2.77837 D76 -0.55490 0.00000 0.00000 -0.00075 -0.00075 -0.55565 D77 -2.58434 0.00000 0.00000 -0.00070 -0.00070 -2.58504 D78 1.64313 0.00000 0.00000 -0.00071 -0.00071 1.64241 D79 0.00080 0.00000 0.00000 -0.00080 -0.00080 0.00000 D80 2.18207 0.00000 0.00000 -0.00097 -0.00097 2.18111 D81 -2.08731 0.00000 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File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 23:05:55 2017.