Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12216. 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 14-Dec-2017 ****************************************** %chk=H:\Exercise 2 TS comp\Product1PM6opt+freq.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------- 1/10=4,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=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=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.11883 0.1679 1.43762 C -0.43008 1.19923 0.56294 C -0.99078 -1.14932 -0.21659 C -0.47046 -1.18988 1.02044 H 0.68503 0.2727 2.17655 H -0.16408 2.20592 0.87636 H -1.2384 -2.15959 -0.5377 H 0.05983 -2.02115 1.47857 C -1.79663 1.14079 -0.14222 H -1.46946 1.73984 -1.01033 H -2.70878 1.64685 0.22057 C -2.14701 -0.2968 -0.60519 H -1.97566 -0.40662 -1.70267 H -3.22817 -0.47435 -0.4612 C 0.09143 -0.47061 -1.00282 C 0.53746 1.06932 -0.57591 C 2.10899 -0.39236 0.28596 H -0.6172 -0.83487 -1.72368 H 0.20035 2.04409 -0.86318 H 3.16437 -0.59051 0.05621 H 1.84863 -0.65688 1.34007 O 1.26384 -1.15808 -0.60565 O 1.82854 1.0037 0.05129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3877 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4633 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0969 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0874 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.5389 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3426 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0886 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.4882 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.5 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0872 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1043 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1044 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5504 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1162 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1051 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.6591 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0745 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4159 calculate D2E/DX2 analytically ! ! R20 R(16,19) 1.0707 calculate D2E/DX2 analytically ! ! R21 R(16,23) 1.4369 calculate D2E/DX2 analytically ! ! R22 R(17,20) 1.0981 calculate D2E/DX2 analytically ! ! R23 R(17,21) 1.1175 calculate D2E/DX2 analytically ! ! R24 R(17,22) 1.4476 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.4432 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.1309 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.1974 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 117.1813 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 116.8409 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 117.3736 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 105.6357 calculate D2E/DX2 analytically ! ! A7 A(6,2,9) 112.6109 calculate D2E/DX2 analytically ! ! A8 A(6,2,16) 98.119 calculate D2E/DX2 analytically ! ! A9 A(9,2,16) 102.8029 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 109.3837 calculate D2E/DX2 analytically ! ! A11 A(4,3,12) 123.9859 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 102.5325 calculate D2E/DX2 analytically ! ! A13 A(7,3,12) 106.1347 calculate D2E/DX2 analytically ! ! A14 A(7,3,15) 115.4301 calculate D2E/DX2 analytically ! ! A15 A(12,3,15) 99.4665 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 109.1337 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 118.1712 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 126.8942 calculate D2E/DX2 analytically ! ! A19 A(2,9,10) 94.3891 calculate D2E/DX2 analytically ! ! A20 A(2,9,11) 124.4368 calculate D2E/DX2 analytically ! ! A21 A(2,9,12) 111.8845 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 104.7345 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.5852 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.6526 calculate D2E/DX2 analytically ! ! A25 A(3,12,9) 106.1184 calculate D2E/DX2 analytically ! ! A26 A(3,12,13) 94.6522 calculate D2E/DX2 analytically ! ! A27 A(3,12,14) 129.3506 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.4962 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 109.3403 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 105.2186 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 118.6242 calculate D2E/DX2 analytically ! ! A32 A(3,15,18) 73.8848 calculate D2E/DX2 analytically ! ! A33 A(3,15,22) 103.3368 calculate D2E/DX2 analytically ! ! A34 A(16,15,18) 131.6517 calculate D2E/DX2 analytically ! ! A35 A(16,15,22) 98.9673 calculate D2E/DX2 analytically ! ! A36 A(18,15,22) 124.7277 calculate D2E/DX2 analytically ! ! A37 A(2,16,15) 95.8743 calculate D2E/DX2 analytically ! ! A38 A(2,16,19) 85.5129 calculate D2E/DX2 analytically ! ! A39 A(2,16,23) 104.6034 calculate D2E/DX2 analytically ! ! A40 A(15,16,19) 133.7375 calculate D2E/DX2 analytically ! ! A41 A(15,16,23) 108.1493 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 116.2062 calculate D2E/DX2 analytically ! ! A43 A(20,17,21) 112.2438 calculate D2E/DX2 analytically ! ! A44 A(20,17,22) 109.6816 calculate D2E/DX2 analytically ! ! A45 A(20,17,23) 109.1046 calculate D2E/DX2 analytically ! ! A46 A(21,17,22) 108.6469 calculate D2E/DX2 analytically ! ! A47 A(21,17,23) 109.6991 calculate D2E/DX2 analytically ! ! A48 A(22,17,23) 107.3423 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 113.5384 calculate D2E/DX2 analytically ! ! A50 A(16,23,17) 106.8441 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) -179.8255 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) 41.8233 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) -72.0077 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -24.2709 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,9) -162.6221 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) 83.5469 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 3.0598 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,8) 158.1043 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -153.4916 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,8) 1.5529 calculate D2E/DX2 analytically ! ! D11 D(1,2,9,10) -154.1815 calculate D2E/DX2 analytically ! ! D12 D(1,2,9,11) 94.6004 calculate D2E/DX2 analytically ! ! D13 D(1,2,9,12) -41.0318 calculate D2E/DX2 analytically ! ! D14 D(6,2,9,10) 65.7848 calculate D2E/DX2 analytically ! ! D15 D(6,2,9,11) -45.4334 calculate D2E/DX2 analytically ! ! D16 D(6,2,9,12) 178.9345 calculate D2E/DX2 analytically ! ! D17 D(16,2,9,10) -38.7835 calculate D2E/DX2 analytically ! ! D18 D(16,2,9,11) -150.0016 calculate D2E/DX2 analytically ! ! D19 D(16,2,9,12) 74.3662 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,15) 58.8912 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,19) -167.5524 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,23) -51.6205 calculate D2E/DX2 analytically ! ! D23 D(6,2,16,15) 179.7911 calculate D2E/DX2 analytically ! ! D24 D(6,2,16,19) -46.6525 calculate D2E/DX2 analytically ! ! D25 D(6,2,16,23) 69.2794 calculate D2E/DX2 analytically ! ! D26 D(9,2,16,15) -64.6979 calculate D2E/DX2 analytically ! ! D27 D(9,2,16,19) 68.8584 calculate D2E/DX2 analytically ! ! D28 D(9,2,16,23) -175.2097 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 179.0533 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,8) 26.7679 calculate D2E/DX2 analytically ! ! D31 D(12,3,4,1) -54.6137 calculate D2E/DX2 analytically ! ! D32 D(12,3,4,8) 153.1008 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) 56.0605 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,8) -96.225 calculate D2E/DX2 analytically ! ! D35 D(4,3,12,9) 52.0485 calculate D2E/DX2 analytically ! ! D36 D(4,3,12,13) 164.9529 calculate D2E/DX2 analytically ! ! D37 D(4,3,12,14) -81.011 calculate D2E/DX2 analytically ! ! D38 D(7,3,12,9) 179.7616 calculate D2E/DX2 analytically ! ! D39 D(7,3,12,13) -67.3341 calculate D2E/DX2 analytically ! ! D40 D(7,3,12,14) 46.7021 calculate D2E/DX2 analytically ! ! D41 D(15,3,12,9) -60.144 calculate D2E/DX2 analytically ! ! D42 D(15,3,12,13) 52.7603 calculate D2E/DX2 analytically ! ! D43 D(15,3,12,14) 166.7965 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) -60.8647 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,18) 170.054 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,22) 47.3078 calculate D2E/DX2 analytically ! ! D47 D(7,3,15,16) -179.6917 calculate D2E/DX2 analytically ! ! D48 D(7,3,15,18) 51.2271 calculate D2E/DX2 analytically ! ! D49 D(7,3,15,22) -71.5191 calculate D2E/DX2 analytically ! ! D50 D(12,3,15,16) 67.2766 calculate D2E/DX2 analytically ! ! D51 D(12,3,15,18) -61.8046 calculate D2E/DX2 analytically ! ! D52 D(12,3,15,22) 175.4492 calculate D2E/DX2 analytically ! ! D53 D(2,9,12,3) -1.0253 calculate D2E/DX2 analytically ! ! D54 D(2,9,12,13) -102.4544 calculate D2E/DX2 analytically ! ! D55 D(2,9,12,14) 142.1918 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,3) 102.2985 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 0.8694 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) -114.4843 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,3) -143.2629 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) 115.308 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -0.0458 calculate D2E/DX2 analytically ! ! D62 D(3,15,16,2) -0.0733 calculate D2E/DX2 analytically ! ! D63 D(3,15,16,19) -89.4773 calculate D2E/DX2 analytically ! ! D64 D(3,15,16,23) 107.4117 calculate D2E/DX2 analytically ! ! D65 D(18,15,16,2) 93.4947 calculate D2E/DX2 analytically ! ! D66 D(18,15,16,19) 4.0906 calculate D2E/DX2 analytically ! ! D67 D(18,15,16,23) -159.0204 calculate D2E/DX2 analytically ! ! D68 D(22,15,16,2) -110.6932 calculate D2E/DX2 analytically ! ! D69 D(22,15,16,19) 159.9028 calculate D2E/DX2 analytically ! ! D70 D(22,15,16,23) -3.2082 calculate D2E/DX2 analytically ! ! D71 D(3,15,22,17) -105.9806 calculate D2E/DX2 analytically ! ! D72 D(16,15,22,17) 16.4205 calculate D2E/DX2 analytically ! ! D73 D(18,15,22,17) 174.5503 calculate D2E/DX2 analytically ! ! D74 D(2,16,23,17) 90.7801 calculate D2E/DX2 analytically ! ! D75 D(15,16,23,17) -10.5644 calculate D2E/DX2 analytically ! ! D76 D(19,16,23,17) -177.0346 calculate D2E/DX2 analytically ! ! D77 D(20,17,22,15) -143.0864 calculate D2E/DX2 analytically ! ! D78 D(21,17,22,15) 93.8883 calculate D2E/DX2 analytically ! ! D79 D(23,17,22,15) -24.6714 calculate D2E/DX2 analytically ! ! D80 D(20,17,23,16) 139.2997 calculate D2E/DX2 analytically ! ! D81 D(21,17,23,16) -97.3656 calculate D2E/DX2 analytically ! ! D82 D(22,17,23,16) 20.5123 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118832 0.167898 1.437621 2 6 0 -0.430082 1.199233 0.562941 3 6 0 -0.990785 -1.149322 -0.216594 4 6 0 -0.470457 -1.189875 1.020444 5 1 0 0.685027 0.272698 2.176546 6 1 0 -0.164081 2.205920 0.876359 7 1 0 -1.238401 -2.159594 -0.537702 8 1 0 0.059825 -2.021150 1.478573 9 6 0 -1.796629 1.140785 -0.142222 10 1 0 -1.469463 1.739844 -1.010329 11 1 0 -2.708778 1.646850 0.220566 12 6 0 -2.147009 -0.296796 -0.605189 13 1 0 -1.975657 -0.406622 -1.702672 14 1 0 -3.228171 -0.474354 -0.461195 15 6 0 0.091433 -0.470613 -1.002824 16 6 0 0.537457 1.069318 -0.575914 17 6 0 2.108990 -0.392363 0.285960 18 1 0 -0.617199 -0.834872 -1.723683 19 1 0 0.200350 2.044090 -0.863182 20 1 0 3.164366 -0.590509 0.056207 21 1 0 1.848625 -0.656884 1.340070 22 8 0 1.263838 -1.158077 -0.605646 23 8 0 1.828543 1.003701 0.051285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387657 0.000000 3 C 2.287312 2.537277 0.000000 4 C 1.463292 2.432854 1.342627 0.000000 5 H 1.096897 2.169252 3.249247 2.193362 0.000000 6 H 2.114378 1.087385 3.624312 3.412631 2.479681 7 H 3.251547 3.625813 1.088611 1.989450 4.121015 8 H 2.196708 3.383675 2.176569 1.087244 2.477858 9 C 2.501483 1.538871 2.428890 2.922756 3.505549 10 H 3.207441 1.961569 3.034210 3.702068 4.117101 11 H 3.221233 2.347347 3.310769 3.700932 4.151152 12 C 2.915907 2.559389 1.488174 2.500220 4.010337 13 H 3.693144 3.178141 1.931322 3.208500 4.752794 14 H 3.699457 3.417463 2.349747 3.211263 4.777958 15 C 2.531340 2.347761 1.500000 2.219611 3.318623 16 C 2.301651 1.500000 2.717903 2.944181 2.869219 17 C 2.569709 3.009449 3.230194 2.798042 2.458514 18 H 3.353768 3.066145 1.584224 2.770883 4.258438 19 H 2.985912 1.773430 3.469115 3.802178 3.551435 20 H 3.641823 4.047222 4.201425 3.808009 3.374624 21 H 2.135572 3.040000 3.275354 2.400913 1.708150 22 O 2.800880 3.129196 2.287960 2.377595 3.181624 23 O 2.532343 2.324093 3.557510 3.322115 2.521652 6 7 8 9 10 6 H 0.000000 7 H 4.712902 0.000000 8 H 4.275619 2.402066 0.000000 9 C 2.199372 3.370538 4.008894 0.000000 10 H 2.341120 3.934766 4.762188 1.104318 0.000000 11 H 2.686654 4.150421 4.764658 1.104415 1.749186 12 C 3.520025 2.073678 3.490785 1.550401 2.184287 13 H 4.093725 2.230160 4.107336 2.204886 2.311469 14 H 4.285040 2.608654 4.119004 2.181681 2.880499 15 C 3.280312 2.199422 2.926175 2.627169 2.706025 16 C 1.973098 3.685241 3.741663 2.375111 2.160104 17 C 3.502356 3.873829 2.876517 4.217552 4.362568 18 H 4.026407 1.883437 3.481388 2.792005 2.804352 19 H 1.784658 4.454986 4.693585 2.307307 1.703670 20 H 4.423937 4.711593 3.702436 5.258158 5.295320 21 H 3.530107 3.913297 2.253932 4.326278 4.719999 22 O 3.943573 2.696081 2.557051 3.855643 4.004079 23 O 2.469135 4.445164 3.783548 3.632920 3.542001 11 12 13 14 15 11 H 0.000000 12 C 2.185227 0.000000 13 H 2.907414 1.116195 0.000000 14 H 2.287810 1.105067 1.764835 0.000000 15 C 3.717729 2.280120 2.183287 3.363502 0.000000 16 C 3.392044 3.012222 3.124695 4.071368 1.659089 17 C 5.231974 4.349346 4.543039 5.389828 2.395334 18 H 3.783352 1.969993 1.424516 2.922503 1.074468 19 H 3.129750 3.325116 3.383155 4.273044 2.520931 20 H 6.287019 5.360449 5.435743 6.414493 3.252513 21 H 5.227849 4.458563 4.893469 5.389966 2.934549 22 O 4.932740 3.517909 3.501782 4.546041 1.415942 23 O 4.585802 4.234060 4.420103 5.293169 2.510438 16 17 18 19 20 16 C 0.000000 17 C 2.312803 0.000000 18 H 2.505303 3.415639 0.000000 19 H 1.070675 3.301475 3.114044 0.000000 20 H 3.171002 1.098120 4.186640 4.070845 0.000000 21 H 2.893083 1.117546 3.936820 3.855696 1.839534 22 O 2.343033 1.447605 2.211961 3.383963 2.090978 23 O 1.436868 1.443162 3.537304 2.137679 2.079893 21 22 23 21 H 0.000000 22 O 2.092601 0.000000 23 O 2.102121 2.328891 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 0.028650 0.318699 1.416571 2 6 0 -0.433091 1.233412 0.480790 3 6 0 -0.942343 -1.208789 0.018091 4 6 0 -0.289389 -1.090764 1.185296 5 1 0 0.900794 0.539120 2.044235 6 1 0 -0.191586 2.279108 0.655723 7 1 0 -1.166235 -2.258073 -0.166163 8 1 0 0.333307 -1.842687 1.663795 9 6 0 -1.862646 1.037835 -0.054231 10 1 0 -1.665774 1.552234 -1.011390 11 1 0 -2.757000 1.539717 0.355622 12 6 0 -2.179938 -0.455832 -0.322611 13 1 0 -2.122808 -0.677343 -1.415114 14 1 0 -3.227404 -0.664201 -0.038763 15 6 0 0.008337 -0.572960 -0.952439 16 6 0 0.410897 1.022628 -0.741198 17 6 0 2.146249 -0.265109 0.083024 18 1 0 -0.752767 -1.044842 -1.546181 19 1 0 -0.009584 1.944272 -1.087769 20 1 0 3.179907 -0.440340 -0.243643 21 1 0 2.017082 -0.424010 1.181648 22 8 0 1.253656 -1.160353 -0.622225 23 8 0 1.764060 1.083143 -0.261744 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1547131 1.3553014 1.1560582 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 400.1698208996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.168803803873 A.U. after 16 cycles NFock= 15 Conv=0.27D-08 -V/T= 1.0044 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=1.22D-02 Max=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.89D-03 Max=1.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.93D-04 Max=4.12D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.34D-05 Max=1.34D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.46D-05 Max=2.04D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.27D-06 Max=3.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.50D-07 Max=6.06D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.09D-07 Max=9.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.92D-08 Max=1.17D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.04D-09 Max=1.88D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -- -1.24266 -1.13113 -1.08801 -1.02451 -0.98422 Alpha occ. eigenvalues -- -0.94541 -0.84831 -0.81301 -0.79790 -0.76283 Alpha occ. eigenvalues -- -0.69930 -0.64997 -0.63479 -0.61096 -0.58977 Alpha occ. eigenvalues -- -0.57582 -0.52974 -0.52634 -0.51029 -0.50032 Alpha occ. eigenvalues -- -0.49568 -0.47917 -0.47279 -0.45567 -0.45075 Alpha occ. eigenvalues -- -0.41710 -0.40397 -0.37188 -0.36298 -0.31874 Alpha virt. eigenvalues -- 0.01920 0.05147 0.07200 0.08666 0.11176 Alpha virt. eigenvalues -- 0.11990 0.12619 0.13232 0.13585 0.15481 Alpha virt. eigenvalues -- 0.16320 0.16691 0.17657 0.18007 0.18611 Alpha virt. eigenvalues -- 0.18936 0.19218 0.19521 0.20722 0.20955 Alpha virt. eigenvalues -- 0.21875 0.22011 0.22108 0.22717 0.23133 Alpha virt. eigenvalues -- 0.23508 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.176459 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.184428 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.192986 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.144435 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.855900 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855270 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.847551 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848438 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.263857 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.879348 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851974 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.273538 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.874391 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.844887 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.907919 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.911337 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.764849 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.807738 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.828359 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.869768 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.876791 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.484862 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.454914 Mulliken charges: 1 1 C -0.176459 2 C -0.184428 3 C -0.192986 4 C -0.144435 5 H 0.144100 6 H 0.144730 7 H 0.152449 8 H 0.151562 9 C -0.263857 10 H 0.120652 11 H 0.148026 12 C -0.273538 13 H 0.125609 14 H 0.155113 15 C 0.092081 16 C 0.088663 17 C 0.235151 18 H 0.192262 19 H 0.171641 20 H 0.130232 21 H 0.123209 22 O -0.484862 23 O -0.454914 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.032358 2 C -0.039699 3 C -0.040537 4 C 0.007127 9 C 0.004821 12 C 0.007184 15 C 0.284343 16 C 0.260303 17 C 0.488592 22 O -0.484862 23 O -0.454914 APT charges: 1 1 C -0.176459 2 C -0.184428 3 C -0.192986 4 C -0.144435 5 H 0.144100 6 H 0.144730 7 H 0.152449 8 H 0.151562 9 C -0.263857 10 H 0.120652 11 H 0.148026 12 C -0.273538 13 H 0.125609 14 H 0.155113 15 C 0.092081 16 C 0.088663 17 C 0.235151 18 H 0.192262 19 H 0.171641 20 H 0.130232 21 H 0.123209 22 O -0.484862 23 O -0.454914 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.032358 2 C -0.039699 3 C -0.040537 4 C 0.007127 9 C 0.004821 12 C 0.007184 15 C 0.284343 16 C 0.260303 17 C 0.488592 22 O -0.484862 23 O -0.454914 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7397 Y= 0.2123 Z= -0.4081 Tot= 1.7995 N-N= 4.001698208996D+02 E-N=-7.226081974386D+02 KE=-3.800576432161D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.085 7.295 70.430 6.372 2.096 36.672 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 -0.008618083 -0.140150594 0.066646087 2 6 -0.062498827 0.051379719 0.034796292 3 6 -0.096334978 -0.057665881 -0.003930785 4 6 0.070658646 0.091796137 0.176127032 5 1 -0.015627569 0.004308280 0.010221329 6 1 -0.011722844 0.021883276 0.027602196 7 1 0.000281119 -0.026151258 -0.015040204 8 1 -0.013873937 -0.002419369 0.004393678 9 6 -0.022928092 0.007174488 -0.014547515 10 1 -0.024318671 0.010552571 -0.020277886 11 1 0.011755404 -0.002457464 0.013485173 12 6 -0.044618793 0.047312684 -0.001641930 13 1 -0.029984853 0.013925965 -0.019849369 14 1 0.010594165 -0.011976643 0.010987800 15 6 0.088571608 0.051664226 -0.017334130 16 6 0.001691122 -0.066062678 -0.011566315 17 6 0.008340127 -0.002668374 -0.006341780 18 1 0.052571695 0.010204189 -0.106086044 19 1 0.035668090 0.018912196 -0.062610938 20 1 -0.002886582 0.000496460 -0.006595003 21 1 0.009108689 0.000900940 -0.004370216 22 8 0.037593000 -0.016988939 -0.026041153 23 8 0.006579564 -0.003969932 -0.028026320 ------------------------------------------------------------------- Cartesian Forces: Max 0.176127032 RMS 0.044827795 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.189211869 RMS 0.031639379 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00243 0.00553 0.01152 0.01334 0.01420 Eigenvalues --- 0.01503 0.01800 0.02036 0.02254 0.02661 Eigenvalues --- 0.02991 0.03205 0.03369 0.03951 0.04100 Eigenvalues --- 0.04814 0.05217 0.05332 0.05528 0.05808 Eigenvalues --- 0.05855 0.06679 0.07054 0.07229 0.07659 Eigenvalues --- 0.07726 0.08006 0.08240 0.09084 0.09148 Eigenvalues --- 0.09330 0.09895 0.10883 0.11508 0.15499 Eigenvalues --- 0.17325 0.18344 0.19666 0.22291 0.22949 Eigenvalues --- 0.23943 0.24043 0.24646 0.24920 0.25235 Eigenvalues --- 0.25693 0.25881 0.26994 0.27763 0.28006 Eigenvalues --- 0.28743 0.28951 0.29825 0.31908 0.34857 Eigenvalues --- 0.37113 0.37322 0.40860 0.46749 0.55933 Eigenvalues --- 0.61524 0.67112 0.80684 RFO step: Lambda=-2.11184512D-01 EMin= 2.43109350D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.637 Iteration 1 RMS(Cart)= 0.05049772 RMS(Int)= 0.00108095 Iteration 2 RMS(Cart)= 0.00114746 RMS(Int)= 0.00044281 Iteration 3 RMS(Cart)= 0.00000168 RMS(Int)= 0.00044281 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62229 0.10472 0.00000 0.07395 0.07362 2.69591 R2 2.76522 -0.08338 0.00000 -0.10445 -0.10458 2.66064 R3 2.07283 -0.00416 0.00000 -0.00798 -0.00798 2.06485 R4 2.05486 0.02535 0.00000 0.01804 0.01804 2.07290 R5 2.90804 0.03802 0.00000 0.00997 0.00974 2.91778 R6 2.83459 0.16298 0.00000 0.10835 0.10882 2.94341 R7 2.53720 0.16031 0.00000 0.10082 0.10105 2.63825 R8 2.05718 0.02864 0.00000 0.01939 0.01939 2.07657 R9 2.81224 0.07841 0.00000 0.03958 0.03971 2.85195 R10 2.83459 0.18921 0.00000 0.10679 0.10650 2.94109 R11 2.05459 -0.00307 0.00000 -0.00449 -0.00449 2.05010 R12 2.08686 0.01446 0.00000 0.01489 0.01489 2.10175 R13 2.08704 -0.00641 0.00000 -0.00829 -0.00829 2.07875 R14 2.92983 -0.00788 0.00000 -0.01716 -0.01729 2.91254 R15 2.10930 0.01354 0.00000 0.00897 0.00897 2.11827 R16 2.08827 -0.00701 0.00000 -0.00996 -0.00996 2.07831 R17 3.13522 -0.01810 0.00000 -0.05878 -0.05816 3.07707 R18 2.03045 0.03304 0.00000 0.02524 0.02524 2.05569 R19 2.67574 0.02833 0.00000 0.00902 0.00904 2.68478 R20 2.02328 0.02279 0.00000 0.01807 0.01807 2.04135 R21 2.71529 0.00457 0.00000 -0.01160 -0.01144 2.70384 R22 2.07515 -0.00148 0.00000 -0.00056 -0.00056 2.07458 R23 2.11186 -0.00646 0.00000 -0.01225 -0.01225 2.09960 R24 2.73558 -0.00554 0.00000 -0.00856 -0.00886 2.72671 R25 2.72718 0.00203 0.00000 -0.00110 -0.00139 2.72579 A1 2.04432 0.00145 0.00000 -0.00691 -0.00740 2.03692 A2 2.11529 0.00339 0.00000 -0.00369 -0.00349 2.11180 A3 2.04520 -0.00302 0.00000 0.01426 0.01447 2.05967 A4 2.03926 -0.00815 0.00000 -0.00945 -0.00964 2.02962 A5 2.04856 -0.00526 0.00000 -0.00363 -0.00400 2.04455 A6 1.84369 0.01243 0.00000 0.00293 0.00294 1.84663 A7 1.96543 -0.00757 0.00000 -0.01342 -0.01371 1.95172 A8 1.71250 0.01144 0.00000 0.03212 0.03212 1.74462 A9 1.79425 0.00620 0.00000 0.00375 0.00405 1.79830 A10 1.90911 0.01190 0.00000 0.01754 0.01731 1.92642 A11 2.16396 -0.04173 0.00000 -0.04935 -0.04910 2.11486 A12 1.78953 0.01796 0.00000 0.01888 0.01923 1.80876 A13 1.85240 0.00599 0.00000 0.00702 0.00692 1.85932 A14 2.01464 -0.02102 0.00000 -0.02444 -0.02432 1.99032 A15 1.73602 0.02412 0.00000 0.02647 0.02671 1.76273 A16 1.90474 0.00633 0.00000 0.01973 0.01976 1.92450 A17 2.06248 0.00125 0.00000 0.01061 0.01059 2.07306 A18 2.21472 -0.00477 0.00000 -0.02458 -0.02468 2.19004 A19 1.64740 0.03065 0.00000 0.04939 0.04966 1.69706 A20 2.17183 -0.02775 0.00000 -0.04284 -0.04242 2.12941 A21 1.95275 0.00461 0.00000 -0.00889 -0.00917 1.94358 A22 1.82796 -0.00673 0.00000 -0.01005 -0.00937 1.81859 A23 1.91262 -0.01529 0.00000 -0.01909 -0.01906 1.89357 A24 1.91380 0.01424 0.00000 0.03240 0.03200 1.94580 A25 1.85212 -0.00156 0.00000 0.00751 0.00775 1.85987 A26 1.65199 0.02100 0.00000 0.03100 0.03121 1.68321 A27 2.25759 -0.01419 0.00000 -0.04136 -0.04146 2.21613 A28 1.92852 -0.00477 0.00000 -0.01082 -0.01134 1.91718 A29 1.90835 0.00816 0.00000 0.01888 0.01882 1.92717 A30 1.83641 -0.00774 0.00000 -0.00457 -0.00419 1.83222 A31 2.07038 -0.04770 0.00000 -0.04474 -0.04500 2.02539 A32 1.28953 0.05382 0.00000 0.08185 0.08259 1.37213 A33 1.80357 0.02957 0.00000 0.01922 0.02000 1.82356 A34 2.29776 -0.01660 0.00000 -0.03346 -0.03363 2.26412 A35 1.72731 0.00985 0.00000 0.02731 0.02753 1.75484 A36 2.17691 -0.01266 0.00000 -0.02656 -0.02963 2.14728 A37 1.67332 0.02535 0.00000 0.03761 0.03816 1.71148 A38 1.49248 0.00312 0.00000 0.02442 0.02459 1.51707 A39 1.82567 0.01937 0.00000 0.01800 0.01797 1.84364 A40 2.33416 0.00008 0.00000 -0.00816 -0.01007 2.32409 A41 1.88756 -0.01196 0.00000 -0.01285 -0.01374 1.87382 A42 2.02818 -0.00097 0.00000 -0.00193 -0.00325 2.02493 A43 1.95902 -0.00067 0.00000 0.00549 0.00551 1.96453 A44 1.91431 -0.00610 0.00000 -0.01271 -0.01278 1.90153 A45 1.90423 0.00272 0.00000 -0.00202 -0.00205 1.90218 A46 1.89625 0.01048 0.00000 0.01463 0.01473 1.91098 A47 1.91461 0.00225 0.00000 0.00325 0.00327 1.91788 A48 1.87348 -0.00911 0.00000 -0.00933 -0.00953 1.86395 A49 1.98162 -0.00581 0.00000 -0.02210 -0.02182 1.95980 A50 1.86478 0.01667 0.00000 0.01287 0.01334 1.87812 D1 -3.13855 -0.00800 0.00000 -0.01289 -0.01277 3.13187 D2 0.72995 0.02333 0.00000 0.02824 0.02839 0.75835 D3 -1.25677 0.00985 0.00000 0.02348 0.02348 -1.23329 D4 -0.42361 -0.00407 0.00000 -0.00002 -0.00002 -0.42362 D5 -2.83829 0.02726 0.00000 0.04111 0.04115 -2.79714 D6 1.45817 0.01377 0.00000 0.03635 0.03623 1.49440 D7 0.05340 0.00482 0.00000 0.00878 0.00865 0.06205 D8 2.75944 0.00916 0.00000 0.01353 0.01358 2.77302 D9 -2.67893 -0.00049 0.00000 0.00064 0.00055 -2.67838 D10 0.02710 0.00385 0.00000 0.00539 0.00548 0.03258 D11 -2.69097 -0.01961 0.00000 -0.02343 -0.02356 -2.71453 D12 1.65109 -0.02490 0.00000 -0.03362 -0.03320 1.61789 D13 -0.71614 -0.02098 0.00000 -0.02365 -0.02374 -0.73988 D14 1.14816 0.01073 0.00000 0.01465 0.01445 1.16261 D15 -0.79296 0.00544 0.00000 0.00446 0.00480 -0.78816 D16 3.12300 0.00936 0.00000 0.01444 0.01426 3.13725 D17 -0.67690 -0.00271 0.00000 -0.01908 -0.01919 -0.69609 D18 -2.61802 -0.00799 0.00000 -0.02927 -0.02884 -2.64686 D19 1.29794 -0.00407 0.00000 -0.01929 -0.01938 1.27856 D20 1.02785 0.00034 0.00000 -0.00542 -0.00565 1.02219 D21 -2.92434 0.00036 0.00000 -0.01237 -0.01228 -2.93662 D22 -0.90095 0.00090 0.00000 -0.00751 -0.00800 -0.90895 D23 3.13795 0.00031 0.00000 -0.00153 -0.00158 3.13637 D24 -0.81424 0.00033 0.00000 -0.00848 -0.00820 -0.82244 D25 1.20915 0.00087 0.00000 -0.00362 -0.00392 1.20523 D26 -1.12919 -0.00241 0.00000 -0.00447 -0.00444 -1.13363 D27 1.20181 -0.00238 0.00000 -0.01143 -0.01106 1.19074 D28 -3.05799 -0.00184 0.00000 -0.00657 -0.00678 -3.06477 D29 3.12507 0.00555 0.00000 0.00241 0.00229 3.12736 D30 0.46719 -0.00159 0.00000 -0.01563 -0.01542 0.45177 D31 -0.95319 -0.01120 0.00000 -0.01370 -0.01379 -0.96698 D32 2.67211 -0.01834 0.00000 -0.03174 -0.03150 2.64061 D33 0.97844 0.01413 0.00000 0.01168 0.01101 0.98945 D34 -1.67944 0.00699 0.00000 -0.00636 -0.00670 -1.68614 D35 0.90842 0.00903 0.00000 0.00912 0.00905 0.91747 D36 2.87897 0.01094 0.00000 0.01001 0.00994 2.88891 D37 -1.41391 0.01350 0.00000 0.01389 0.01349 -1.40042 D38 3.13743 -0.00372 0.00000 -0.00084 -0.00061 3.13682 D39 -1.17520 -0.00181 0.00000 0.00004 0.00028 -1.17492 D40 0.81510 0.00074 0.00000 0.00393 0.00383 0.81894 D41 -1.04971 -0.01433 0.00000 -0.01383 -0.01318 -1.06289 D42 0.92084 -0.01242 0.00000 -0.01295 -0.01229 0.90855 D43 2.91115 -0.00986 0.00000 -0.00906 -0.00874 2.90241 D44 -1.06229 0.01481 0.00000 0.01871 0.01815 -1.04414 D45 2.96800 0.01193 0.00000 0.02174 0.02226 2.99027 D46 0.82568 0.02564 0.00000 0.04531 0.04430 0.86997 D47 -3.13621 -0.00083 0.00000 -0.00268 -0.00287 -3.13908 D48 0.89408 -0.00371 0.00000 0.00035 0.00125 0.89533 D49 -1.24824 0.00999 0.00000 0.02393 0.02328 -1.22497 D50 1.17420 -0.01396 0.00000 -0.01709 -0.01683 1.15737 D51 -1.07869 -0.01684 0.00000 -0.01405 -0.01271 -1.09141 D52 3.06217 -0.00313 0.00000 0.00952 0.00932 3.07148 D53 -0.01790 -0.01166 0.00000 -0.01222 -0.01218 -0.03007 D54 -1.78817 -0.03294 0.00000 -0.04655 -0.04659 -1.83476 D55 2.48172 -0.02562 0.00000 -0.04586 -0.04587 2.43584 D56 1.78545 0.01878 0.00000 0.03208 0.03218 1.81762 D57 0.01517 -0.00250 0.00000 -0.00225 -0.00223 0.01294 D58 -1.99813 0.00482 0.00000 -0.00156 -0.00152 -1.99965 D59 -2.50041 0.01012 0.00000 0.02739 0.02765 -2.47276 D60 2.01250 -0.01115 0.00000 -0.00693 -0.00676 2.00575 D61 -0.00080 -0.00384 0.00000 -0.00625 -0.00604 -0.00684 D62 -0.00128 0.00381 0.00000 0.00348 0.00343 0.00215 D63 -1.56167 -0.02475 0.00000 -0.06559 -0.06546 -1.62713 D64 1.87469 0.03161 0.00000 0.03423 0.03396 1.90865 D65 1.63179 0.02867 0.00000 0.06206 0.06194 1.69373 D66 0.07140 0.00011 0.00000 -0.00701 -0.00695 0.06445 D67 -2.77543 0.05647 0.00000 0.09280 0.09247 -2.68296 D68 -1.93196 -0.02013 0.00000 -0.02039 -0.02013 -1.95209 D69 2.79083 -0.04869 0.00000 -0.08945 -0.08901 2.70182 D70 -0.05599 0.00767 0.00000 0.01036 0.01041 -0.04559 D71 -1.84971 0.03356 0.00000 0.02901 0.02855 -1.82117 D72 0.28659 -0.00431 0.00000 -0.00249 -0.00250 0.28409 D73 3.04648 -0.05033 0.00000 -0.08073 -0.07998 2.96650 D74 1.58441 0.02290 0.00000 0.02731 0.02744 1.61186 D75 -0.18438 -0.00860 0.00000 -0.01688 -0.01697 -0.20135 D76 -3.08984 0.03594 0.00000 0.06387 0.06392 -3.02592 D77 -2.49733 0.01002 0.00000 0.01448 0.01447 -2.48286 D78 1.63866 0.00795 0.00000 0.00631 0.00635 1.64500 D79 -0.43060 0.00468 0.00000 -0.00027 -0.00013 -0.43073 D80 2.43124 -0.00423 0.00000 -0.00450 -0.00444 2.42680 D81 -1.69935 -0.00181 0.00000 0.00312 0.00321 -1.69614 D82 0.35801 0.00672 0.00000 0.01702 0.01710 0.37510 Item Value Threshold Converged? Maximum Force 0.189212 0.000450 NO RMS Force 0.031639 0.000300 NO Maximum Displacement 0.206276 0.001800 NO RMS Displacement 0.050868 0.001200 NO Predicted change in Energy=-1.076360D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.166568 0.151441 1.497221 2 6 0 -0.460453 1.202764 0.578757 3 6 0 -0.987278 -1.144790 -0.217228 4 6 0 -0.494117 -1.155559 1.088825 5 1 0 0.603709 0.271974 2.262778 6 1 0 -0.211187 2.219082 0.907724 7 1 0 -1.229920 -2.165827 -0.543007 8 1 0 0.003926 -1.992384 1.566959 9 6 0 -1.826975 1.150395 -0.138100 10 1 0 -1.540796 1.751266 -1.029192 11 1 0 -2.714345 1.664235 0.260151 12 6 0 -2.163564 -0.280653 -0.600982 13 1 0 -2.024598 -0.364443 -1.710114 14 1 0 -3.227990 -0.498644 -0.430605 15 6 0 0.153952 -0.472875 -1.034772 16 6 0 0.555974 1.041152 -0.590359 17 6 0 2.151136 -0.414019 0.254882 18 1 0 -0.508043 -0.811765 -1.828672 19 1 0 0.238406 2.018188 -0.924225 20 1 0 3.206962 -0.592341 0.012708 21 1 0 1.901841 -0.688370 1.302281 22 8 0 1.327228 -1.176504 -0.651646 23 8 0 1.845610 0.976981 0.026036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426614 0.000000 3 C 2.300678 2.534196 0.000000 4 C 1.407951 2.413087 1.396101 0.000000 5 H 1.092672 2.198805 3.269388 2.149707 0.000000 6 H 2.150496 1.096929 3.630904 3.391319 2.508278 7 H 3.265423 3.632884 1.098874 2.055462 4.144576 8 H 2.151724 3.376561 2.210028 1.084867 2.443608 9 C 2.535574 1.544023 2.445246 2.932452 3.527615 10 H 3.291004 2.013329 3.058236 3.745819 4.198128 11 H 3.210928 2.322605 3.331857 3.683388 4.118057 12 C 2.928678 2.548116 1.509188 2.531394 4.020488 13 H 3.742381 3.184591 1.978303 3.286685 4.805924 14 H 3.675790 3.401891 2.341756 3.195976 4.746587 15 C 2.627450 2.405979 1.556359 2.322868 3.410414 16 C 2.381521 1.557586 2.701702 2.957683 2.955386 17 C 2.689778 3.088573 3.256771 2.871012 2.626169 18 H 3.479359 3.139476 1.713862 2.937716 4.376123 19 H 3.084177 1.847234 3.465050 3.829050 3.652356 20 H 3.760012 4.122226 4.236710 3.895283 3.547785 21 H 2.240893 3.111320 3.296095 2.450397 1.878819 22 O 2.934705 3.220343 2.355135 2.519321 3.333983 23 O 2.625788 2.382101 3.547724 3.339397 2.653746 6 7 8 9 10 6 H 0.000000 7 H 4.729679 0.000000 8 H 4.268174 2.450391 0.000000 9 C 2.201501 3.393782 4.017024 0.000000 10 H 2.395486 3.959373 4.810517 1.112200 0.000000 11 H 2.644429 4.185446 4.740001 1.100027 1.745622 12 C 3.512355 2.104503 3.511125 1.541250 2.167924 13 H 4.100748 2.288807 4.183815 2.192035 2.274630 14 H 4.275308 2.604691 4.082499 2.183514 2.875243 15 C 3.339648 2.241210 3.016690 2.713503 2.796248 16 C 2.054338 3.671018 3.763126 2.427945 2.256829 17 C 3.597221 3.890630 2.970402 4.292691 4.468520 18 H 4.094144 2.001880 3.631292 2.906491 2.876608 19 H 1.896979 4.450538 4.727120 2.374206 1.802172 20 H 4.515406 4.740316 3.825604 5.329201 5.396225 21 H 3.615777 3.923761 2.317884 4.399980 4.820720 22 O 4.040836 2.744006 2.709058 3.953123 4.115815 23 O 2.559414 4.433953 3.818818 3.680339 3.630533 11 12 13 14 15 11 H 0.000000 12 C 2.197157 0.000000 13 H 2.910881 1.120940 0.000000 14 H 2.327879 1.099796 1.761620 0.000000 15 C 3.804102 2.365587 2.283402 3.435580 0.000000 16 C 3.436071 3.023767 3.144662 4.088383 1.628313 17 C 5.290754 4.400787 4.615239 5.423288 2.378113 18 H 3.919378 2.128392 1.585589 3.074207 1.087823 19 H 3.201057 3.340451 3.378718 4.312076 2.494944 20 H 6.341548 5.414453 5.512646 6.450884 3.229916 21 H 5.284880 4.507345 4.959474 5.417938 2.926325 22 O 5.023493 3.604267 3.607566 4.610679 1.420724 23 O 4.617393 4.248325 4.448837 5.303528 2.467611 16 17 18 19 20 16 C 0.000000 17 C 2.318728 0.000000 18 H 2.469586 3.401563 0.000000 19 H 1.080238 3.311263 3.063305 0.000000 20 H 3.171707 1.097822 4.152118 4.062638 0.000000 21 H 2.895633 1.111063 3.952927 3.879407 1.837270 22 O 2.348742 1.442915 2.210575 3.386131 2.077501 23 O 1.430812 1.442428 3.489876 2.137806 2.077553 21 22 23 21 H 0.000000 22 O 2.094347 0.000000 23 O 2.098894 2.316349 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 -0.070967 0.341389 1.475985 2 6 0 -0.522133 1.235265 0.459785 3 6 0 -0.905191 -1.230513 0.017796 4 6 0 -0.315624 -1.029334 1.267210 5 1 0 0.741848 0.620628 2.150736 6 1 0 -0.336428 2.302254 0.633859 7 1 0 -1.083673 -2.301244 -0.153096 8 1 0 0.286772 -1.754974 1.803402 9 6 0 -1.929444 0.985333 -0.124183 10 1 0 -1.763792 1.481118 -1.105889 11 1 0 -2.824810 1.480104 0.280270 12 6 0 -2.176605 -0.515944 -0.370208 13 1 0 -2.115212 -0.736929 -1.467433 14 1 0 -3.202593 -0.788104 -0.082410 15 6 0 0.109424 -0.590754 -0.973927 16 6 0 0.413109 0.994938 -0.762360 17 6 0 2.186019 -0.210537 0.120884 18 1 0 -0.579308 -1.081468 -1.658183 19 1 0 -0.011060 1.891946 -1.189411 20 1 0 3.231883 -0.340260 -0.186613 21 1 0 2.040937 -0.359971 1.212251 22 8 0 1.364092 -1.147023 -0.606737 23 8 0 1.746396 1.110504 -0.256186 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1060656 1.2971073 1.1361123 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 396.4794721465 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\Product1PM6opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999714 0.011568 0.013930 -0.015642 Ang= 2.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.594670958874E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 1.0016 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 -0.003380390 -0.081828291 0.037407944 2 6 -0.030640139 0.033181451 0.019280121 3 6 -0.052609933 -0.038086931 0.001571188 4 6 0.041816284 0.062749106 0.096767735 5 1 -0.013484820 0.006881938 0.008630980 6 1 -0.009022191 0.010934183 0.019093162 7 1 0.003954750 -0.014538928 -0.009234768 8 1 -0.014011331 -0.004885574 0.002379330 9 6 -0.007633669 0.008545750 -0.013639049 10 1 -0.018255198 0.007223803 -0.011599473 11 1 0.008571398 -0.003202927 0.012110204 12 6 -0.018591504 0.029472471 -0.007750143 13 1 -0.021365414 0.009872161 -0.010721929 14 1 0.008606684 -0.010821744 0.010471155 15 6 0.036085041 0.028803058 0.005917727 16 6 -0.023056771 -0.052051462 0.014420027 17 6 0.005057230 -0.000976301 -0.004035663 18 1 0.046839256 0.012387997 -0.068454081 19 1 0.032437976 0.007679952 -0.049820646 20 1 -0.001714087 0.000935092 -0.005293781 21 1 0.005198826 0.000908348 -0.003546136 22 8 0.020734204 -0.013501973 -0.022660553 23 8 0.004463799 0.000318820 -0.021293349 ------------------------------------------------------------------- Cartesian Forces: Max 0.096767735 RMS 0.027574611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.104094202 RMS 0.018929620 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.09D-01 DEPred=-1.08D-01 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.89D-01 DXNew= 5.0454D-01 1.1667D+00 Trust test= 1.02D+00 RLast= 3.89D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.602 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10024862 RMS(Int)= 0.00490008 Iteration 2 RMS(Cart)= 0.00588583 RMS(Int)= 0.00266559 Iteration 3 RMS(Cart)= 0.00002955 RMS(Int)= 0.00266545 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00266545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69591 0.05757 0.14723 0.00000 0.14537 2.84128 R2 2.66064 -0.04704 -0.20916 0.00000 -0.20962 2.45102 R3 2.06485 -0.00270 -0.01597 0.00000 -0.01597 2.04888 R4 2.07290 0.01381 0.03607 0.00000 0.03607 2.10897 R5 2.91778 0.01804 0.01947 0.00000 0.01789 2.93567 R6 2.94341 0.09256 0.21764 0.00000 0.22050 3.16391 R7 2.63825 0.08919 0.20210 0.00000 0.20355 2.84180 R8 2.07657 0.01537 0.03879 0.00000 0.03879 2.11536 R9 2.85195 0.04243 0.07942 0.00000 0.08039 2.93234 R10 2.94109 0.10409 0.21300 0.00000 0.21096 3.15205 R11 2.05010 -0.00162 -0.00899 0.00000 -0.00899 2.04112 R12 2.10175 0.00850 0.02979 0.00000 0.02979 2.13154 R13 2.07875 -0.00403 -0.01658 0.00000 -0.01658 2.06217 R14 2.91254 -0.00544 -0.03459 0.00000 -0.03532 2.87722 R15 2.11827 0.00722 0.01793 0.00000 0.01793 2.13620 R16 2.07831 -0.00456 -0.01992 0.00000 -0.01992 2.05839 R17 3.07707 -0.01580 -0.11631 0.00000 -0.11292 2.96415 R18 2.05569 0.01759 0.05048 0.00000 0.05048 2.10616 R19 2.68478 0.01409 0.01807 0.00000 0.01817 2.70295 R20 2.04135 0.01281 0.03614 0.00000 0.03614 2.07750 R21 2.70384 0.00089 -0.02289 0.00000 -0.02192 2.68192 R22 2.07458 -0.00063 -0.00112 0.00000 -0.00112 2.07346 R23 2.09960 -0.00473 -0.02450 0.00000 -0.02450 2.07510 R24 2.72671 -0.00335 -0.01773 0.00000 -0.01950 2.70721 R25 2.72579 0.00120 -0.00277 0.00000 -0.00443 2.72137 A1 2.03692 -0.00170 -0.01480 0.00000 -0.01753 2.01939 A2 2.11180 0.00081 -0.00698 0.00000 -0.00591 2.10589 A3 2.05967 0.00226 0.02893 0.00000 0.03014 2.08980 A4 2.02962 -0.00603 -0.01928 0.00000 -0.02040 2.00922 A5 2.04455 -0.00331 -0.00801 0.00000 -0.01044 2.03411 A6 1.84663 0.00641 0.00587 0.00000 0.00584 1.85246 A7 1.95172 -0.00577 -0.02742 0.00000 -0.02916 1.92256 A8 1.74462 0.01111 0.06423 0.00000 0.06417 1.80878 A9 1.79830 0.00325 0.00810 0.00000 0.00999 1.80829 A10 1.92642 0.00758 0.03463 0.00000 0.03330 1.95972 A11 2.11486 -0.02687 -0.09821 0.00000 -0.09640 2.01846 A12 1.80876 0.01191 0.03845 0.00000 0.04012 1.84888 A13 1.85932 0.00415 0.01384 0.00000 0.01327 1.87259 A14 1.99032 -0.01307 -0.04864 0.00000 -0.04773 1.94259 A15 1.76273 0.01511 0.05342 0.00000 0.05439 1.81712 A16 1.92450 0.00528 0.03951 0.00000 0.03958 1.96408 A17 2.07306 0.00326 0.02117 0.00000 0.02103 2.09410 A18 2.19004 -0.00631 -0.04936 0.00000 -0.04986 2.14018 A19 1.69706 0.02246 0.09931 0.00000 0.10053 1.79759 A20 2.12941 -0.01997 -0.08484 0.00000 -0.08189 2.04753 A21 1.94358 0.00114 -0.01835 0.00000 -0.02011 1.92347 A22 1.81859 -0.00403 -0.01874 0.00000 -0.01488 1.80371 A23 1.89357 -0.01054 -0.03811 0.00000 -0.03752 1.85604 A24 1.94580 0.01153 0.06401 0.00000 0.06138 2.00719 A25 1.85987 0.00097 0.01550 0.00000 0.01693 1.87680 A26 1.68321 0.01541 0.06243 0.00000 0.06385 1.74705 A27 2.21613 -0.01390 -0.08292 0.00000 -0.08365 2.13248 A28 1.91718 -0.00479 -0.02269 0.00000 -0.02593 1.89125 A29 1.92717 0.00709 0.03764 0.00000 0.03750 1.96467 A30 1.83222 -0.00425 -0.00839 0.00000 -0.00609 1.82612 A31 2.02539 -0.02895 -0.08999 0.00000 -0.09113 1.93426 A32 1.37213 0.03870 0.16519 0.00000 0.16878 1.54090 A33 1.82356 0.01799 0.03999 0.00000 0.04369 1.86725 A34 2.26412 -0.01287 -0.06727 0.00000 -0.06767 2.19645 A35 1.75484 0.00907 0.05507 0.00000 0.05673 1.81157 A36 2.14728 -0.01361 -0.05927 0.00000 -0.07646 2.07081 A37 1.71148 0.01913 0.07631 0.00000 0.07923 1.79071 A38 1.51707 0.00528 0.04917 0.00000 0.05116 1.56823 A39 1.84364 0.01212 0.03594 0.00000 0.03574 1.87938 A40 2.32409 -0.00324 -0.02014 0.00000 -0.03172 2.29237 A41 1.87382 -0.00832 -0.02748 0.00000 -0.03282 1.84101 A42 2.02493 -0.00193 -0.00650 0.00000 -0.01505 2.00988 A43 1.96453 0.00059 0.01101 0.00000 0.01111 1.97564 A44 1.90153 -0.00493 -0.02556 0.00000 -0.02593 1.87560 A45 1.90218 0.00055 -0.00411 0.00000 -0.00417 1.89802 A46 1.91098 0.00713 0.02947 0.00000 0.02996 1.94094 A47 1.91788 0.00184 0.00655 0.00000 0.00645 1.92433 A48 1.86395 -0.00560 -0.01906 0.00000 -0.02014 1.84380 A49 1.95980 -0.00599 -0.04365 0.00000 -0.04226 1.91753 A50 1.87812 0.00986 0.02668 0.00000 0.02953 1.90765 D1 3.13187 -0.00566 -0.02554 0.00000 -0.02474 3.10713 D2 0.75835 0.01565 0.05679 0.00000 0.05767 0.81602 D3 -1.23329 0.00897 0.04695 0.00000 0.04690 -1.18639 D4 -0.42362 -0.00151 -0.00004 0.00000 0.00007 -0.42356 D5 -2.79714 0.01979 0.08230 0.00000 0.08247 -2.71467 D6 1.49440 0.01311 0.07246 0.00000 0.07170 1.56610 D7 0.06205 0.00320 0.01729 0.00000 0.01639 0.07844 D8 2.77302 0.00619 0.02715 0.00000 0.02736 2.80038 D9 -2.67838 -0.00050 0.00110 0.00000 0.00050 -2.67788 D10 0.03258 0.00249 0.01096 0.00000 0.01148 0.04406 D11 -2.71453 -0.01354 -0.04711 0.00000 -0.04757 -2.76210 D12 1.61789 -0.01707 -0.06640 0.00000 -0.06366 1.55423 D13 -0.73988 -0.01419 -0.04749 0.00000 -0.04789 -0.78777 D14 1.16261 0.00702 0.02890 0.00000 0.02777 1.19038 D15 -0.78816 0.00349 0.00960 0.00000 0.01169 -0.77647 D16 3.13725 0.00637 0.02852 0.00000 0.02745 -3.11848 D17 -0.69609 -0.00510 -0.03838 0.00000 -0.03893 -0.73502 D18 -2.64686 -0.00864 -0.05767 0.00000 -0.05501 -2.70187 D19 1.27856 -0.00575 -0.03876 0.00000 -0.03925 1.23931 D20 1.02219 -0.00033 -0.01131 0.00000 -0.01281 1.00939 D21 -2.93662 -0.00172 -0.02455 0.00000 -0.02366 -2.96027 D22 -0.90895 -0.00128 -0.01600 0.00000 -0.01895 -0.92789 D23 3.13637 0.00028 -0.00315 0.00000 -0.00354 3.13283 D24 -0.82244 -0.00111 -0.01640 0.00000 -0.01439 -0.83683 D25 1.20523 -0.00068 -0.00784 0.00000 -0.00968 1.19555 D26 -1.13363 -0.00115 -0.00888 0.00000 -0.00862 -1.14225 D27 1.19074 -0.00253 -0.02212 0.00000 -0.01947 1.17127 D28 -3.06477 -0.00210 -0.01357 0.00000 -0.01476 -3.07953 D29 3.12736 0.00285 0.00459 0.00000 0.00403 3.13140 D30 0.45177 -0.00358 -0.03084 0.00000 -0.02959 0.42218 D31 -0.96698 -0.00723 -0.02758 0.00000 -0.02792 -0.99489 D32 2.64061 -0.01366 -0.06300 0.00000 -0.06154 2.57907 D33 0.98945 0.00734 0.02203 0.00000 0.01810 1.00756 D34 -1.68614 0.00090 -0.01340 0.00000 -0.01552 -1.70166 D35 0.91747 0.00602 0.01810 0.00000 0.01763 0.93509 D36 2.88891 0.00684 0.01988 0.00000 0.01958 2.90849 D37 -1.40042 0.00825 0.02699 0.00000 0.02466 -1.37576 D38 3.13682 -0.00135 -0.00123 0.00000 0.00018 3.13699 D39 -1.17492 -0.00053 0.00056 0.00000 0.00213 -1.17280 D40 0.81894 0.00088 0.00766 0.00000 0.00721 0.82615 D41 -1.06289 -0.00749 -0.02637 0.00000 -0.02254 -1.08543 D42 0.90855 -0.00667 -0.02458 0.00000 -0.02059 0.88796 D43 2.90241 -0.00526 -0.01748 0.00000 -0.01551 2.88690 D44 -1.04414 0.00891 0.03630 0.00000 0.03299 -1.01116 D45 2.99027 0.00924 0.04453 0.00000 0.04799 3.03826 D46 0.86997 0.01779 0.08859 0.00000 0.08265 0.95262 D47 -3.13908 -0.00110 -0.00574 0.00000 -0.00688 3.13723 D48 0.89533 -0.00077 0.00250 0.00000 0.00813 0.90345 D49 -1.22497 0.00778 0.04656 0.00000 0.04278 -1.18218 D50 1.15737 -0.00927 -0.03366 0.00000 -0.03211 1.12526 D51 -1.09141 -0.00894 -0.02543 0.00000 -0.01710 -1.10851 D52 3.07148 -0.00039 0.01863 0.00000 0.01755 3.08904 D53 -0.03007 -0.00734 -0.02436 0.00000 -0.02379 -0.05386 D54 -1.83476 -0.02335 -0.09318 0.00000 -0.09313 -1.92788 D55 2.43584 -0.01949 -0.09175 0.00000 -0.09152 2.34432 D56 1.81762 0.01412 0.06435 0.00000 0.06504 1.88266 D57 0.01294 -0.00189 -0.00447 0.00000 -0.00430 0.00864 D58 -1.99965 0.00196 -0.00304 0.00000 -0.00270 -2.00234 D59 -2.47276 0.00940 0.05531 0.00000 0.05691 -2.41585 D60 2.00575 -0.00662 -0.01352 0.00000 -0.01243 1.99331 D61 -0.00684 -0.00276 -0.01208 0.00000 -0.01083 -0.01767 D62 0.00215 0.00214 0.00685 0.00000 0.00644 0.00859 D63 -1.62713 -0.02267 -0.13092 0.00000 -0.12947 -1.75660 D64 1.90865 0.02034 0.06792 0.00000 0.06577 1.97442 D65 1.69373 0.02386 0.12388 0.00000 0.12324 1.81697 D66 0.06445 -0.00095 -0.01390 0.00000 -0.01267 0.05178 D67 -2.68296 0.04207 0.18494 0.00000 0.18256 -2.50039 D68 -1.95209 -0.01307 -0.04026 0.00000 -0.03831 -1.99040 D69 2.70182 -0.03787 -0.17803 0.00000 -0.17422 2.52760 D70 -0.04559 0.00514 0.02081 0.00000 0.02102 -0.02457 D71 -1.82117 0.01909 0.05709 0.00000 0.05363 -1.76754 D72 0.28409 -0.00230 -0.00500 0.00000 -0.00535 0.27874 D73 2.96650 -0.03631 -0.15995 0.00000 -0.15330 2.81320 D74 1.61186 0.01615 0.05489 0.00000 0.05527 1.66713 D75 -0.20135 -0.00678 -0.03394 0.00000 -0.03425 -0.23561 D76 -3.02592 0.02783 0.12784 0.00000 0.12792 -2.89799 D77 -2.48286 0.00693 0.02893 0.00000 0.02897 -2.45389 D78 1.64500 0.00481 0.01269 0.00000 0.01308 1.65809 D79 -0.43073 0.00196 -0.00027 0.00000 0.00100 -0.42973 D80 2.42680 -0.00256 -0.00887 0.00000 -0.00845 2.41835 D81 -1.69614 -0.00026 0.00642 0.00000 0.00693 -1.68920 D82 0.37510 0.00602 0.03420 0.00000 0.03443 0.40953 Item Value Threshold Converged? Maximum Force 0.104094 0.000450 NO RMS Force 0.018930 0.000300 NO Maximum Displacement 0.457669 0.001800 NO RMS Displacement 0.103686 0.001200 NO Predicted change in Energy=-7.438006D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.267597 0.121595 1.613523 2 6 0 -0.522115 1.210646 0.608627 3 6 0 -0.979357 -1.134052 -0.218259 4 6 0 -0.549975 -1.082256 1.222021 5 1 0 0.434245 0.272127 2.426109 6 1 0 -0.308445 2.245627 0.967313 7 1 0 -1.211943 -2.176073 -0.554643 8 1 0 -0.117973 -1.930904 1.731740 9 6 0 -1.889827 1.170769 -0.126968 10 1 0 -1.693370 1.772610 -1.060507 11 1 0 -2.724993 1.695515 0.339905 12 6 0 -2.197738 -0.247188 -0.588235 13 1 0 -2.129647 -0.277391 -1.716208 14 1 0 -3.221451 -0.545928 -0.366329 15 6 0 0.280249 -0.481113 -1.095340 16 6 0 0.592444 0.980517 -0.619371 17 6 0 2.239157 -0.458821 0.190379 18 1 0 -0.265855 -0.762047 -2.025411 19 1 0 0.320312 1.956731 -1.045462 20 1 0 3.294446 -0.594837 -0.077524 21 1 0 2.014172 -0.752014 1.224417 22 8 0 1.457754 -1.213107 -0.743855 23 8 0 1.880417 0.918899 -0.026500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503539 0.000000 3 C 2.332097 2.527928 0.000000 4 C 1.297022 2.373696 1.503815 0.000000 5 H 1.084223 2.258027 3.311842 2.062249 0.000000 6 H 2.220534 1.116018 3.643890 3.346344 2.564055 7 H 3.297273 3.646769 1.119401 2.188875 4.193865 8 H 2.061337 3.360662 2.275841 1.080112 2.374961 9 C 2.600328 1.553488 2.479817 2.948067 3.567502 10 H 3.450959 2.115100 3.109322 3.829824 4.351401 11 H 3.184041 2.271558 3.371237 3.636597 4.044633 12 C 2.951132 2.522989 1.551728 2.586405 4.035257 13 H 3.835821 3.194256 2.073857 3.431670 4.902479 14 H 3.618101 3.364893 2.322671 3.153932 4.672370 15 C 2.828662 2.531667 1.667995 2.533931 3.604399 16 C 2.542289 1.674270 2.665118 2.991802 3.130782 17 C 2.940414 3.253717 3.313873 3.038456 2.964875 18 H 3.744685 3.300810 1.978199 3.275526 4.623385 19 H 3.283834 2.000584 3.453454 3.890286 3.860399 20 H 4.007626 4.277466 4.309983 4.087294 3.898790 21 H 2.474079 3.265576 3.344920 2.585327 2.233629 22 O 3.211774 3.409350 2.494396 2.812964 3.647213 23 O 2.817682 2.502132 3.525577 3.386774 2.919764 6 7 8 9 10 6 H 0.000000 7 H 4.762782 0.000000 8 H 4.250181 2.546454 0.000000 9 C 2.203074 3.441480 4.026740 0.000000 10 H 2.500763 4.009959 4.898422 1.127964 0.000000 11 H 2.556553 4.251908 4.678105 1.091252 1.741076 12 C 3.493320 2.166452 3.541554 1.522558 2.134717 13 H 4.108975 2.407572 4.320796 2.163415 2.196084 14 H 4.249351 2.594408 3.993949 2.185765 2.862260 15 C 3.469324 2.322042 3.202008 2.894078 2.995939 16 C 2.220286 3.636490 3.809040 2.537780 2.459057 17 C 3.795780 3.926080 3.177874 4.450256 4.691351 18 H 4.243149 2.248935 3.937547 3.158663 3.064853 19 H 2.128394 4.434949 4.797776 2.519142 2.022137 20 H 4.705396 4.799531 4.086945 5.476906 5.607974 21 H 3.800856 3.949787 2.488615 4.556813 5.033932 22 O 4.243866 2.844361 3.021046 4.155685 4.352512 23 O 2.745722 4.406867 3.899532 3.779983 3.817060 11 12 13 14 15 11 H 0.000000 12 C 2.216650 0.000000 13 H 2.911081 1.130430 0.000000 14 H 2.401938 1.089255 1.756793 0.000000 15 C 3.978582 2.540137 2.496913 3.577368 0.000000 16 C 3.526588 3.048499 3.192986 4.115806 1.568558 17 C 5.413530 4.509664 4.770161 5.489604 2.343265 18 H 4.204960 2.462260 1.950440 3.396293 1.114534 19 H 3.355794 3.377409 3.382824 4.389602 2.438683 20 H 6.453960 5.526823 5.675107 6.522478 3.183437 21 H 5.406703 4.613106 5.103311 5.475828 2.908806 22 O 5.208646 3.784157 3.832817 4.741584 1.430341 23 O 4.684782 4.278628 4.512963 5.318859 2.379704 16 17 18 19 20 16 C 0.000000 17 C 2.332178 0.000000 18 H 2.397948 3.358088 0.000000 19 H 1.099365 3.323276 2.948838 0.000000 20 H 3.174296 1.097227 4.061769 4.036444 0.000000 21 H 2.902159 1.098096 3.969888 3.919032 1.832719 22 O 2.361407 1.432595 2.194692 3.381215 2.049315 23 O 1.419214 1.440085 3.380490 2.132911 2.072071 21 22 23 21 H 0.000000 22 O 2.096736 0.000000 23 O 2.091563 2.288819 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 -0.296108 0.418953 1.566650 2 6 0 -0.696332 1.239823 0.372237 3 6 0 -0.836324 -1.262787 0.043958 4 6 0 -0.415107 -0.865545 1.431846 5 1 0 0.380690 0.821052 2.312170 6 1 0 -0.622819 2.344785 0.510620 7 1 0 -0.927596 -2.372561 -0.070629 8 1 0 0.127816 -1.529756 2.088124 9 6 0 -2.047683 0.873396 -0.300747 10 1 0 -1.935498 1.294881 -1.340972 11 1 0 -2.944845 1.367490 0.075816 12 6 0 -2.163381 -0.636344 -0.460373 13 1 0 -2.093944 -0.884394 -1.561064 14 1 0 -3.137332 -1.015687 -0.153788 15 6 0 0.322639 -0.640972 -0.981886 16 6 0 0.436750 0.914686 -0.816709 17 6 0 2.263218 -0.103098 0.216336 18 1 0 -0.182548 -1.172940 -1.820922 19 1 0 0.035286 1.740545 -1.421181 20 1 0 3.326717 -0.150878 -0.049364 21 1 0 2.081531 -0.208461 1.294160 22 8 0 1.588374 -1.126186 -0.525422 23 8 0 1.722439 1.143343 -0.260933 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0286877 1.1845280 1.0895798 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.6610111497 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\Product1PM6opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998511 0.034767 0.031061 -0.028324 Ang= 6.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318605496925E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9992 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 0.018117215 0.067940629 0.013267805 2 6 0.009078911 0.010399823 0.002033850 3 6 -0.006396545 -0.012717472 0.008380853 4 6 -0.003264104 -0.053634754 -0.033256500 5 1 -0.009926015 0.013263792 0.010161146 6 1 -0.003274484 -0.006996388 0.005728798 7 1 0.008793930 0.004990410 0.001242797 8 1 -0.013854198 -0.011876993 -0.000253098 9 6 0.016653273 0.011676738 -0.011243435 10 1 -0.008026147 0.002708055 0.003082661 11 1 0.001781835 -0.004040664 0.010098460 12 6 0.017441135 0.000504429 -0.016738159 13 1 -0.011899433 0.003140594 0.002389646 14 1 0.004010245 -0.009035505 0.009928897 15 6 -0.036994171 -0.003920645 0.026989999 16 6 -0.050633165 -0.021433590 0.042990070 17 6 0.004128493 0.001515121 -0.002898636 18 1 0.036740264 0.010650063 -0.015183837 19 1 0.026103381 -0.008353395 -0.027216583 20 1 0.000809822 0.001974655 -0.002766871 21 1 -0.000651851 -0.000202254 -0.000067928 22 8 -0.004792339 -0.008054234 -0.018764910 23 8 0.006053948 0.011501583 -0.007905025 ------------------------------------------------------------------- Cartesian Forces: Max 0.067940629 RMS 0.018277372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070972642 RMS 0.008631391 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00243 0.00546 0.01152 0.01332 0.01416 Eigenvalues --- 0.01500 0.01798 0.02036 0.02242 0.02640 Eigenvalues --- 0.02979 0.03201 0.03364 0.03893 0.04079 Eigenvalues --- 0.04789 0.05185 0.05293 0.05523 0.05768 Eigenvalues --- 0.05838 0.06629 0.07051 0.07199 0.07652 Eigenvalues --- 0.07728 0.08032 0.08225 0.09080 0.09098 Eigenvalues --- 0.09393 0.09730 0.10843 0.11471 0.15045 Eigenvalues --- 0.17259 0.18224 0.19634 0.22108 0.22958 Eigenvalues --- 0.23943 0.24049 0.24695 0.24889 0.25231 Eigenvalues --- 0.25698 0.25918 0.26951 0.27680 0.28011 Eigenvalues --- 0.28658 0.29059 0.29781 0.31744 0.33695 Eigenvalues --- 0.36834 0.37329 0.45096 0.47321 0.50653 Eigenvalues --- 0.55944 0.64405 0.68038 RFO step: Lambda=-6.76401062D-02 EMin= 2.42966290D-03 Quartic linear search produced a step of 0.13938. Iteration 1 RMS(Cart)= 0.06609218 RMS(Int)= 0.00769445 Iteration 2 RMS(Cart)= 0.00699644 RMS(Int)= 0.00325536 Iteration 3 RMS(Cart)= 0.00009646 RMS(Int)= 0.00325382 Iteration 4 RMS(Cart)= 0.00000074 RMS(Int)= 0.00325382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84128 -0.01328 0.02026 -0.01473 0.00569 2.84697 R2 2.45102 0.07097 -0.02922 0.18374 0.15398 2.60500 R3 2.04888 0.00303 -0.00223 -0.00891 -0.01114 2.03775 R4 2.10897 -0.00527 0.00503 -0.01849 -0.01346 2.09551 R5 2.93567 -0.00821 0.00249 -0.02094 -0.01873 2.91693 R6 3.16391 -0.00202 0.03073 -0.05906 -0.02790 3.13601 R7 2.84180 -0.00940 0.02837 -0.01371 0.01410 2.85590 R8 2.11536 -0.00685 0.00541 -0.01976 -0.01435 2.10101 R9 2.93234 -0.00546 0.01120 -0.02546 -0.01299 2.91935 R10 3.15205 -0.00349 0.02940 -0.08751 -0.05915 3.09290 R11 2.04112 0.00367 -0.00125 -0.00236 -0.00361 2.03750 R12 2.13154 -0.00250 0.00415 -0.01376 -0.00960 2.12194 R13 2.06217 0.00101 -0.00231 0.00623 0.00392 2.06609 R14 2.87722 0.00944 -0.00492 0.02337 0.02000 2.89722 R15 2.13620 -0.00319 0.00250 -0.01927 -0.01677 2.11943 R16 2.05839 0.00073 -0.00278 0.00695 0.00417 2.06256 R17 2.96415 -0.00136 -0.01574 -0.06193 -0.07557 2.88857 R18 2.10616 -0.00802 0.00704 -0.02048 -0.01345 2.09272 R19 2.70295 -0.00539 0.00253 -0.00037 0.00274 2.70569 R20 2.07750 -0.00333 0.00504 -0.01444 -0.00940 2.06810 R21 2.68192 -0.00003 -0.00305 0.00849 0.00650 2.68842 R22 2.07346 0.00121 -0.00016 0.00372 0.00357 2.07703 R23 2.07510 0.00012 -0.00342 -0.00526 -0.00868 2.06642 R24 2.70721 0.00633 -0.00272 0.01778 0.01304 2.72026 R25 2.72137 0.00361 -0.00062 0.00479 0.00126 2.72263 A1 2.01939 -0.00865 -0.00244 -0.02390 -0.02605 1.99334 A2 2.10589 -0.00328 -0.00082 -0.01027 -0.01173 2.09416 A3 2.08980 0.01277 0.00420 0.05040 0.05414 2.14394 A4 2.00922 -0.00577 -0.00284 -0.01714 -0.02155 1.98767 A5 2.03411 0.00033 -0.00146 -0.02236 -0.02495 2.00917 A6 1.85246 0.00066 0.00081 -0.00607 -0.00436 1.84810 A7 1.92256 0.00007 -0.00406 -0.00267 -0.00693 1.91563 A8 1.80878 0.01078 0.00894 0.06389 0.07271 1.88150 A9 1.80829 -0.00438 0.00139 -0.00201 -0.00135 1.80693 A10 1.95972 -0.00180 0.00464 0.00116 0.00553 1.96526 A11 2.01846 -0.00505 -0.01344 -0.03437 -0.04761 1.97085 A12 1.84888 0.00440 0.00559 0.00935 0.01563 1.86451 A13 1.87259 0.00458 0.00185 0.02395 0.02626 1.89885 A14 1.94259 -0.00011 -0.00665 -0.00141 -0.00798 1.93460 A15 1.81712 -0.00209 0.00758 0.00090 0.00760 1.82472 A16 1.96408 -0.00341 0.00552 -0.00499 -0.00018 1.96390 A17 2.09410 0.01159 0.00293 0.04843 0.05144 2.14554 A18 2.14018 -0.00654 -0.00695 -0.01939 -0.02752 2.11266 A19 1.79759 0.00784 0.01401 0.04112 0.05542 1.85301 A20 2.04753 -0.01055 -0.01141 -0.05349 -0.06358 1.98394 A21 1.92347 0.00321 -0.00280 0.00301 -0.00114 1.92233 A22 1.80371 0.00010 -0.00207 0.00962 0.00879 1.81250 A23 1.85604 -0.00490 -0.00523 -0.00360 -0.00882 1.84722 A24 2.00719 0.00479 0.00856 0.01297 0.02005 2.02723 A25 1.87680 0.00591 0.00236 0.02887 0.03155 1.90834 A26 1.74705 0.00761 0.00890 0.05383 0.06385 1.81091 A27 2.13248 -0.01331 -0.01166 -0.09364 -0.10520 2.02728 A28 1.89125 -0.00563 -0.00361 -0.02176 -0.02795 1.86331 A29 1.96467 0.00560 0.00523 0.02777 0.03273 1.99739 A30 1.82612 -0.00036 -0.00085 0.01049 0.01173 1.83785 A31 1.93426 -0.00013 -0.01270 0.01557 0.00155 1.93581 A32 1.54090 0.01531 0.02352 0.14365 0.17271 1.71361 A33 1.86725 0.00253 0.00609 0.01599 0.02156 1.88881 A34 2.19645 -0.00859 -0.00943 -0.08878 -0.10668 2.08977 A35 1.81157 0.00445 0.00791 0.02580 0.03388 1.84545 A36 2.07081 -0.00904 -0.01066 -0.06545 -0.08898 1.98183 A37 1.79071 0.01102 0.01104 0.05066 0.06324 1.85395 A38 1.56823 0.00710 0.00713 0.13273 0.15084 1.71907 A39 1.87938 0.00211 0.00498 0.02128 0.02527 1.90465 A40 2.29237 -0.00931 -0.00442 -0.11651 -0.13625 2.15613 A41 1.84101 0.00030 -0.00457 0.00415 -0.00443 1.83657 A42 2.00988 -0.00310 -0.00210 -0.01213 -0.03319 1.97669 A43 1.97564 0.00184 0.00155 0.02524 0.02682 2.00246 A44 1.87560 -0.00236 -0.00361 -0.00975 -0.01348 1.86212 A45 1.89802 -0.00373 -0.00058 -0.02218 -0.02244 1.87558 A46 1.94094 0.00147 0.00418 -0.00388 0.00117 1.94211 A47 1.92433 0.00147 0.00090 0.00781 0.00918 1.93351 A48 1.84380 0.00108 -0.00281 0.00022 -0.00477 1.83903 A49 1.91753 -0.00435 -0.00589 -0.03031 -0.03454 1.88299 A50 1.90765 -0.00338 0.00412 -0.01648 -0.00913 1.89853 D1 3.10713 -0.00195 -0.00345 -0.00990 -0.01259 3.09454 D2 0.81602 0.00381 0.00804 0.03642 0.04419 0.86021 D3 -1.18639 0.00863 0.00654 0.05534 0.06202 -1.12438 D4 -0.42356 0.00319 0.00001 0.04565 0.04608 -0.37747 D5 -2.71467 0.00894 0.01149 0.09197 0.10287 -2.61180 D6 1.56610 0.01377 0.00999 0.11088 0.12069 1.68680 D7 0.07844 -0.00031 0.00228 -0.00797 -0.00571 0.07272 D8 2.80038 0.00159 0.00381 0.04218 0.04798 2.84835 D9 -2.67788 -0.00164 0.00007 -0.04877 -0.04996 -2.72784 D10 0.04406 0.00025 0.00160 0.00138 0.00373 0.04779 D11 -2.76210 -0.00713 -0.00663 -0.06371 -0.07081 -2.83291 D12 1.55423 -0.00748 -0.00887 -0.07748 -0.08542 1.46881 D13 -0.78777 -0.00750 -0.00667 -0.04608 -0.05297 -0.84074 D14 1.19038 0.00106 0.00387 -0.01350 -0.01002 1.18036 D15 -0.77647 0.00071 0.00163 -0.02728 -0.02463 -0.80110 D16 -3.11848 0.00069 0.00383 0.00413 0.00782 -3.11065 D17 -0.73502 -0.00911 -0.00543 -0.08405 -0.08947 -0.82449 D18 -2.70187 -0.00946 -0.00767 -0.09782 -0.10407 -2.80595 D19 1.23931 -0.00948 -0.00547 -0.06642 -0.07163 1.16768 D20 1.00939 0.00405 -0.00178 0.00010 -0.00293 1.00646 D21 -2.96027 -0.00132 -0.00330 -0.07138 -0.07023 -3.03050 D22 -0.92789 -0.00176 -0.00264 -0.03385 -0.03758 -0.96547 D23 3.13283 0.00305 -0.00049 0.00904 0.00722 3.14005 D24 -0.83683 -0.00232 -0.00201 -0.06245 -0.06007 -0.89691 D25 1.19555 -0.00276 -0.00135 -0.02492 -0.02743 1.16812 D26 -1.14225 0.00557 -0.00120 0.02966 0.02823 -1.11402 D27 1.17127 0.00020 -0.00271 -0.04183 -0.03907 1.13221 D28 -3.07953 -0.00024 -0.00206 -0.00430 -0.00642 -3.08595 D29 3.13140 0.00010 0.00056 -0.00779 -0.00730 3.12409 D30 0.42218 -0.00688 -0.00412 -0.07828 -0.08149 0.34068 D31 -0.99489 0.00077 -0.00389 -0.00176 -0.00510 -1.00000 D32 2.57907 -0.00621 -0.00858 -0.07225 -0.07929 2.49978 D33 1.00756 -0.00160 0.00252 -0.01289 -0.01119 0.99637 D34 -1.70166 -0.00858 -0.00216 -0.08338 -0.08538 -1.78704 D35 0.93509 0.00509 0.00246 0.01670 0.01946 0.95455 D36 2.90849 0.00403 0.00273 0.02483 0.02899 2.93747 D37 -1.37576 0.00302 0.00344 0.03462 0.03749 -1.33826 D38 3.13699 0.00274 0.00002 0.01263 0.01284 -3.13335 D39 -1.17280 0.00168 0.00030 0.02076 0.02237 -1.15043 D40 0.82615 0.00067 0.00100 0.03054 0.03088 0.85702 D41 -1.08543 0.00366 -0.00314 0.02226 0.01973 -1.06571 D42 0.88796 0.00261 -0.00287 0.03039 0.02926 0.91722 D43 2.88690 0.00160 -0.00216 0.04018 0.03777 2.92467 D44 -1.01116 -0.00154 0.00460 0.00252 0.00712 -1.00404 D45 3.03826 0.00091 0.00669 0.03024 0.03733 3.07559 D46 0.95262 0.00499 0.01152 0.04908 0.06025 1.01287 D47 3.13723 -0.00210 -0.00096 -0.00408 -0.00501 3.13222 D48 0.90345 0.00036 0.00113 0.02365 0.02520 0.92866 D49 -1.18218 0.00443 0.00596 0.04248 0.04813 -1.13405 D50 1.12526 -0.00626 -0.00448 -0.03191 -0.03621 1.08905 D51 -1.10851 -0.00380 -0.00238 -0.00419 -0.00600 -1.11451 D52 3.08904 0.00027 0.00245 0.01465 0.01693 3.10596 D53 -0.05386 -0.00120 -0.00332 0.00713 0.00434 -0.04952 D54 -1.92788 -0.01006 -0.01298 -0.05766 -0.07027 -1.99816 D55 2.34432 -0.00930 -0.01276 -0.07269 -0.08525 2.25907 D56 1.88266 0.00687 0.00906 0.05433 0.06367 1.94633 D57 0.00864 -0.00200 -0.00060 -0.01046 -0.01093 -0.00230 D58 -2.00234 -0.00123 -0.00038 -0.02550 -0.02591 -2.02825 D59 -2.41585 0.00638 0.00793 0.07060 0.07935 -2.33650 D60 1.99331 -0.00248 -0.00173 0.00580 0.00474 1.99806 D61 -0.01767 -0.00172 -0.00151 -0.00923 -0.01023 -0.02790 D62 0.00859 -0.00018 0.00090 -0.00140 -0.00063 0.00796 D63 -1.75660 -0.01669 -0.01805 -0.18698 -0.19327 -1.94987 D64 1.97442 0.00658 0.00917 0.04337 0.05206 2.02647 D65 1.81697 0.01562 0.01718 0.15633 0.16650 1.98346 D66 0.05178 -0.00088 -0.00177 -0.02925 -0.02615 0.02563 D67 -2.50039 0.02239 0.02545 0.20110 0.21918 -2.28121 D68 -1.99040 -0.00541 -0.00534 -0.04050 -0.04531 -2.03571 D69 2.52760 -0.02192 -0.02428 -0.22608 -0.23796 2.28964 D70 -0.02457 0.00135 0.00293 0.00427 0.00737 -0.01720 D71 -1.76754 -0.00223 0.00747 -0.02190 -0.01456 -1.78210 D72 0.27874 0.00081 -0.00075 0.01479 0.01426 0.29300 D73 2.81320 -0.01867 -0.02137 -0.17903 -0.19489 2.61831 D74 1.66713 0.00981 0.00770 0.04248 0.05024 1.71737 D75 -0.23561 -0.00356 -0.00477 -0.02485 -0.03031 -0.26592 D76 -2.89799 0.01802 0.01783 0.20443 0.22791 -2.67008 D77 -2.45389 0.00176 0.00404 0.00159 0.00600 -2.44790 D78 1.65809 0.00013 0.00182 -0.02083 -0.01907 1.63902 D79 -0.42973 -0.00308 0.00014 -0.02826 -0.02784 -0.45758 D80 2.41835 0.00038 -0.00118 0.01373 0.01282 2.43117 D81 -1.68920 0.00113 0.00097 0.03554 0.03718 -1.65202 D82 0.40953 0.00431 0.00480 0.03526 0.04070 0.45024 Item Value Threshold Converged? Maximum Force 0.070973 0.000450 NO RMS Force 0.008631 0.000300 NO Maximum Displacement 0.314092 0.001800 NO RMS Displacement 0.069036 0.001200 NO Predicted change in Energy=-5.098711D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.298636 0.182116 1.653560 2 6 0 -0.522611 1.248376 0.613068 3 6 0 -0.958651 -1.144229 -0.239977 4 6 0 -0.580863 -1.096495 1.222540 5 1 0 0.325218 0.386473 2.509037 6 1 0 -0.339379 2.278821 0.979481 7 1 0 -1.169276 -2.177115 -0.593381 8 1 0 -0.232701 -1.978351 1.735989 9 6 0 -1.886701 1.185318 -0.106587 10 1 0 -1.776473 1.799592 -1.040065 11 1 0 -2.694178 1.680963 0.439012 12 6 0 -2.169011 -0.245846 -0.578381 13 1 0 -2.177504 -0.220995 -1.699630 14 1 0 -3.149135 -0.630916 -0.291382 15 6 0 0.287252 -0.486416 -1.072909 16 6 0 0.569604 0.938581 -0.597327 17 6 0 2.245789 -0.481357 0.173037 18 1 0 -0.099645 -0.657372 -2.096364 19 1 0 0.388702 1.827372 -1.209711 20 1 0 3.299069 -0.592393 -0.120775 21 1 0 2.022646 -0.785394 1.199448 22 8 0 1.470078 -1.236507 -0.775739 23 8 0 1.879316 0.895077 -0.043524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506552 0.000000 3 C 2.404225 2.577281 0.000000 4 C 1.378505 2.423483 1.511278 0.000000 5 H 1.078330 2.248641 3.398301 2.162233 0.000000 6 H 2.202774 1.108896 3.686170 3.392661 2.522342 7 H 3.372348 3.688860 1.111805 2.193522 4.293075 8 H 2.163044 3.428814 2.264333 1.078201 2.549759 9 C 2.574196 1.543574 2.511147 2.945922 3.517417 10 H 3.472153 2.146824 3.158331 3.864735 4.360060 11 H 3.075759 2.221066 3.384493 3.576910 3.882970 12 C 2.943300 2.522476 1.544856 2.547377 4.019098 13 H 3.864780 3.200983 2.113894 3.443086 4.934117 14 H 3.545302 3.353863 2.250412 3.017407 4.576959 15 C 2.867723 2.551058 1.636694 2.528815 3.686965 16 C 2.528354 1.659506 2.607942 2.962605 3.164498 17 C 3.017655 3.293879 3.298244 3.077306 3.146207 18 H 3.847892 3.339430 2.102640 3.382237 4.741291 19 H 3.373074 2.118549 3.403845 3.924908 3.988647 20 H 4.085537 4.304903 4.294987 4.136725 4.088750 21 H 2.555512 3.310347 3.329991 2.622132 2.443268 22 O 3.323000 3.474800 2.488831 2.866894 3.838557 23 O 2.851645 2.514992 3.500202 3.409070 3.031413 6 7 8 9 10 6 H 0.000000 7 H 4.797707 0.000000 8 H 4.325182 2.518460 0.000000 9 C 2.183918 3.472409 4.017412 0.000000 10 H 2.524572 4.047520 4.935844 1.122881 0.000000 11 H 2.488900 4.275035 4.596911 1.093326 1.744685 12 C 3.485460 2.174740 3.479536 1.533141 2.133321 13 H 4.099441 2.463071 4.321346 2.144777 2.163013 14 H 4.239858 2.530173 3.798868 2.219594 2.890000 15 C 3.500215 2.282517 3.222751 2.907670 3.079914 16 C 2.260269 3.568093 3.820543 2.516970 2.537997 17 C 3.866785 3.889172 3.290398 4.464691 4.780474 18 H 4.259052 2.390124 4.055813 3.247813 3.156611 19 H 2.350845 4.340862 4.852506 2.608942 2.171989 20 H 4.763689 4.764537 4.223962 5.482031 5.685755 21 H 3.875172 3.916566 2.607223 4.568635 5.111836 22 O 4.325790 2.807880 3.123870 4.192966 4.452848 23 O 2.807827 4.362868 3.985457 3.777710 3.895642 11 12 13 14 15 11 H 0.000000 12 C 2.241313 0.000000 13 H 2.908296 1.121557 0.000000 14 H 2.466829 1.091462 1.759336 0.000000 15 C 3.984014 2.517074 2.557000 3.527098 0.000000 16 C 3.503913 2.983830 3.179039 4.047955 1.528567 17 C 5.399041 4.484479 4.810425 5.416942 2.321265 18 H 4.315964 2.599212 2.159936 3.543734 1.107418 19 H 3.499126 3.352419 3.319826 4.404861 2.320048 20 H 6.434324 5.498127 5.711705 6.450576 3.160511 21 H 5.376766 4.584951 5.134633 5.384585 2.874819 22 O 5.227646 3.776682 3.897396 4.683852 1.431790 23 O 4.665545 4.239897 4.521735 5.260742 2.345810 16 17 18 19 20 16 C 0.000000 17 C 2.327936 0.000000 18 H 2.289557 3.268367 0.000000 19 H 1.094390 3.269709 2.683019 0.000000 20 H 3.165591 1.099115 3.931721 3.938436 0.000000 21 H 2.883023 1.093504 3.922102 3.911568 1.846481 22 O 2.360867 1.439498 2.131544 3.277966 2.046721 23 O 1.422651 1.440754 3.246619 2.109762 2.057725 21 22 23 21 H 0.000000 22 O 2.100046 0.000000 23 O 2.095114 2.290690 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 -0.389272 0.579101 1.548807 2 6 0 -0.744799 1.281293 0.264195 3 6 0 -0.781304 -1.289693 0.087911 4 6 0 -0.458099 -0.795923 1.479202 5 1 0 0.170419 1.098789 2.310033 6 1 0 -0.733553 2.387590 0.339238 7 1 0 -0.819605 -2.399135 0.026424 8 1 0 0.006934 -1.443556 2.205035 9 6 0 -2.061298 0.816305 -0.394013 10 1 0 -2.020114 1.169377 -1.459145 11 1 0 -2.951123 1.306575 0.009978 12 6 0 -2.105474 -0.714686 -0.462109 13 1 0 -2.085095 -0.990794 -1.548957 14 1 0 -3.022337 -1.157946 -0.069464 15 6 0 0.371813 -0.690718 -0.907235 16 6 0 0.416872 0.835421 -0.833841 17 6 0 2.269030 -0.047795 0.265578 18 1 0 0.045866 -1.186259 -1.842421 19 1 0 0.118830 1.489494 -1.659097 20 1 0 3.334918 -0.066767 -0.001959 21 1 0 2.065743 -0.098724 1.338812 22 8 0 1.647099 -1.139961 -0.436225 23 8 0 1.700939 1.146402 -0.306206 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0061309 1.1816290 1.0835294 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 388.7885069581 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\Product1PM6opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999268 0.034200 0.012490 -0.011711 Ang= 4.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.766476716043E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9980 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 -0.004289928 -0.032142629 -0.023640077 2 6 0.015173779 -0.001361009 -0.004363843 3 6 0.003413888 -0.001402391 0.009320539 4 6 0.020021263 0.041198886 -0.002630690 5 1 -0.010747426 0.004672137 0.005911897 6 1 0.001516586 -0.003601978 0.002341403 7 1 0.006039159 0.002131516 0.001070773 8 1 -0.011036234 -0.002039343 0.001032528 9 6 0.008136949 0.005467624 -0.009220248 10 1 -0.004276885 0.002857294 0.004317898 11 1 -0.001051622 -0.005818797 0.006226193 12 6 0.008847388 0.002489907 -0.013379024 13 1 -0.008660097 -0.000716335 0.001442168 14 1 0.001755748 -0.002463698 0.007595455 15 6 -0.037938145 -0.020925565 0.010330754 16 6 -0.038098594 0.005022491 0.038843196 17 6 0.007146897 0.000057742 -0.006441219 18 1 0.021663249 0.003618651 -0.005639398 19 1 0.017568636 -0.004736487 -0.013140619 20 1 0.000688595 0.000941712 -0.000372465 21 1 -0.001294859 -0.000425306 0.001136597 22 8 -0.001177454 -0.002519805 -0.008383104 23 8 0.006599107 0.009695386 -0.002358714 ------------------------------------------------------------------- Cartesian Forces: Max 0.041198886 RMS 0.012877897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032376584 RMS 0.005050983 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.48D-02 DEPred=-5.10D-02 R= 8.78D-01 TightC=F SS= 1.41D+00 RLast= 7.78D-01 DXNew= 8.4853D-01 2.3328D+00 Trust test= 8.78D-01 RLast= 7.78D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00539 0.01152 0.01352 0.01425 Eigenvalues --- 0.01495 0.01773 0.02155 0.02247 0.02627 Eigenvalues --- 0.02885 0.03140 0.03294 0.03551 0.04056 Eigenvalues --- 0.04685 0.05002 0.05218 0.05519 0.05662 Eigenvalues --- 0.05832 0.06571 0.07058 0.07137 0.07641 Eigenvalues --- 0.07769 0.08024 0.08193 0.08917 0.09071 Eigenvalues --- 0.09142 0.09582 0.11179 0.11853 0.14775 Eigenvalues --- 0.16993 0.18232 0.20714 0.22011 0.22954 Eigenvalues --- 0.23941 0.24049 0.24688 0.24871 0.25194 Eigenvalues --- 0.25691 0.26080 0.26926 0.27675 0.27983 Eigenvalues --- 0.28587 0.29037 0.29773 0.32035 0.34045 Eigenvalues --- 0.36950 0.38046 0.46105 0.49444 0.55292 Eigenvalues --- 0.58770 0.65518 0.68880 RFO step: Lambda=-4.03429784D-02 EMin= 2.44499544D-03 Quartic linear search produced a step of 0.59321. Iteration 1 RMS(Cart)= 0.06661648 RMS(Int)= 0.01407210 Iteration 2 RMS(Cart)= 0.01314637 RMS(Int)= 0.00564464 Iteration 3 RMS(Cart)= 0.00036375 RMS(Int)= 0.00563138 Iteration 4 RMS(Cart)= 0.00000400 RMS(Int)= 0.00563138 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00563138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84697 -0.00924 0.00338 -0.00219 0.00182 2.84879 R2 2.60500 -0.03238 0.09134 -0.16039 -0.06891 2.53608 R3 2.03775 -0.00064 -0.00661 0.00802 0.00141 2.03916 R4 2.09551 -0.00232 -0.00798 -0.00433 -0.01231 2.08320 R5 2.91693 -0.00294 -0.01111 0.00571 -0.00601 2.91093 R6 3.13601 -0.01603 -0.01655 -0.11850 -0.13546 3.00055 R7 2.85590 -0.00936 0.00837 -0.00405 0.00387 2.85977 R8 2.10101 -0.00346 -0.00851 -0.01077 -0.01929 2.08172 R9 2.91935 -0.00221 -0.00770 -0.00696 -0.01287 2.90648 R10 3.09290 -0.01351 -0.03509 -0.09610 -0.13206 2.96085 R11 2.03750 -0.00140 -0.00214 0.00582 0.00368 2.04119 R12 2.12194 -0.00245 -0.00570 -0.01857 -0.02427 2.09767 R13 2.06609 0.00125 0.00233 0.00880 0.01113 2.07722 R14 2.89722 -0.00150 0.01186 0.01278 0.02644 2.92365 R15 2.11943 -0.00139 -0.00995 -0.01663 -0.02658 2.09286 R16 2.06256 0.00129 0.00247 0.01072 0.01319 2.07575 R17 2.88857 0.01102 -0.04483 0.11434 0.07231 2.96089 R18 2.09272 -0.00292 -0.00798 -0.00317 -0.01115 2.08157 R19 2.70569 0.00024 0.00162 0.00007 0.00259 2.70828 R20 2.06810 0.00060 -0.00558 0.00259 -0.00299 2.06511 R21 2.68842 0.00495 0.00385 0.01643 0.02179 2.71022 R22 2.07703 0.00066 0.00212 -0.00086 0.00125 2.07828 R23 2.06642 0.00145 -0.00515 0.00665 0.00150 2.06792 R24 2.72026 0.00379 0.00774 0.00637 0.01092 2.73118 R25 2.72263 0.00272 0.00075 0.00297 -0.00064 2.72199 A1 1.99334 0.00397 -0.01546 0.02771 0.01264 2.00597 A2 2.09416 -0.00302 -0.00696 -0.03493 -0.04592 2.04824 A3 2.14394 0.00047 0.03212 0.03299 0.06240 2.20634 A4 1.98767 0.00101 -0.01279 -0.00268 -0.01798 1.96969 A5 2.00917 -0.00541 -0.01480 -0.04373 -0.05958 1.94959 A6 1.84810 -0.00046 -0.00259 0.00822 0.00585 1.85395 A7 1.91563 -0.00046 -0.00411 0.00951 0.00358 1.91922 A8 1.88150 0.00186 0.04313 0.02369 0.06622 1.94772 A9 1.80693 0.00433 -0.00080 0.01128 0.01019 1.81712 A10 1.96526 0.00260 0.00328 0.00283 0.00607 1.97132 A11 1.97085 -0.00545 -0.02824 -0.02903 -0.05728 1.91357 A12 1.86451 -0.00093 0.00927 0.00060 0.01119 1.87569 A13 1.89885 0.00053 0.01558 0.01717 0.03300 1.93184 A14 1.93460 -0.00184 -0.00474 0.00626 0.00086 1.93546 A15 1.82472 0.00518 0.00451 0.00199 0.00515 1.82987 A16 1.96390 0.00677 -0.00011 0.03758 0.03610 2.00000 A17 2.14554 -0.00026 0.03052 0.02825 0.05625 2.20179 A18 2.11266 -0.00448 -0.01633 -0.03562 -0.05679 2.05587 A19 1.85301 0.00392 0.03288 0.00696 0.03936 1.89237 A20 1.98394 -0.00236 -0.03772 -0.01292 -0.05107 1.93288 A21 1.92233 -0.00115 -0.00068 0.00134 -0.00119 1.92113 A22 1.81250 -0.00011 0.00521 0.01830 0.02526 1.83776 A23 1.84722 0.00233 -0.00523 0.03681 0.03138 1.87860 A24 2.02723 -0.00150 0.01189 -0.04018 -0.03128 1.99595 A25 1.90834 -0.00196 0.01871 -0.00279 0.01596 1.92431 A26 1.81091 0.00577 0.03788 0.02880 0.06685 1.87776 A27 2.02728 -0.00389 -0.06241 -0.03019 -0.09362 1.93365 A28 1.86331 0.00192 -0.01658 0.03386 0.01334 1.87665 A29 1.99739 0.00056 0.01941 -0.03100 -0.01465 1.98274 A30 1.83785 -0.00118 0.00696 0.01547 0.02604 1.86389 A31 1.93581 -0.00511 0.00092 -0.01439 -0.01334 1.92246 A32 1.71361 0.01041 0.10245 0.09361 0.20223 1.91585 A33 1.88881 0.00519 0.01279 0.03913 0.04996 1.93878 A34 2.08977 -0.00049 -0.06328 -0.02104 -0.09805 1.99172 A35 1.84545 -0.00123 0.02010 -0.02740 -0.00705 1.83840 A36 1.98183 -0.00751 -0.05278 -0.05470 -0.12736 1.85447 A37 1.85395 0.00050 0.03751 0.00095 0.03841 1.89236 A38 1.71907 0.00775 0.08948 0.12869 0.23520 1.95427 A39 1.90465 0.00387 0.01499 0.03033 0.04341 1.94807 A40 2.15613 -0.00281 -0.08082 -0.08172 -0.18606 1.97006 A41 1.83657 -0.00061 -0.00263 -0.00599 -0.01351 1.82306 A42 1.97669 -0.00650 -0.01969 -0.04599 -0.10424 1.87245 A43 2.00246 0.00077 0.01591 0.01061 0.02655 2.02901 A44 1.86212 0.00070 -0.00800 0.00639 -0.00049 1.86163 A45 1.87558 -0.00083 -0.01331 -0.00450 -0.01677 1.85881 A46 1.94211 -0.00123 0.00069 -0.01705 -0.01667 1.92544 A47 1.93351 -0.00072 0.00544 -0.00892 -0.00371 1.92980 A48 1.83903 0.00144 -0.00283 0.01475 0.01012 1.84916 A49 1.88299 0.00163 -0.02049 0.01772 -0.00107 1.88192 A50 1.89853 -0.00067 -0.00541 -0.00213 -0.00271 1.89582 D1 3.09454 -0.00106 -0.00747 -0.01464 -0.01925 3.07529 D2 0.86021 0.00367 0.02622 0.01476 0.04200 0.90221 D3 -1.12438 0.00148 0.03679 0.01837 0.05609 -1.06829 D4 -0.37747 0.00348 0.02734 0.07195 0.09903 -0.27845 D5 -2.61180 0.00821 0.06102 0.10135 0.16028 -2.45153 D6 1.68680 0.00602 0.07160 0.10496 0.17436 1.86116 D7 0.07272 -0.00126 -0.00339 -0.00927 -0.01325 0.05947 D8 2.84835 0.00375 0.02846 0.06991 0.10491 2.95327 D9 -2.72784 -0.00523 -0.02964 -0.08416 -0.11975 -2.84759 D10 0.04779 -0.00022 0.00221 -0.00498 -0.00159 0.04621 D11 -2.83291 -0.00393 -0.04201 -0.05182 -0.09423 -2.92714 D12 1.46881 -0.00496 -0.05067 -0.07150 -0.12090 1.34792 D13 -0.84074 0.00033 -0.03142 -0.00444 -0.03567 -0.87641 D14 1.18036 -0.00025 -0.00594 -0.01901 -0.02534 1.15502 D15 -0.80110 -0.00129 -0.01461 -0.03869 -0.05201 -0.85311 D16 -3.11065 0.00400 0.00464 0.02837 0.03322 -3.07744 D17 -0.82449 -0.00438 -0.05307 -0.05600 -0.10925 -0.93374 D18 -2.80595 -0.00541 -0.06174 -0.07569 -0.13592 -2.94187 D19 1.16768 -0.00012 -0.04249 -0.00862 -0.05069 1.11699 D20 1.00646 -0.00406 -0.00174 -0.03079 -0.03408 0.97237 D21 -3.03050 -0.00319 -0.04166 -0.05891 -0.09540 -3.12591 D22 -0.96547 -0.00539 -0.02229 -0.03840 -0.06088 -1.02635 D23 3.14005 -0.00212 0.00428 -0.01658 -0.01424 3.12581 D24 -0.89691 -0.00126 -0.03564 -0.04470 -0.07556 -0.97247 D25 1.16812 -0.00346 -0.01627 -0.02419 -0.04103 1.12709 D26 -1.11402 0.00021 0.01675 0.00969 0.02599 -1.08803 D27 1.13221 0.00107 -0.02317 -0.01844 -0.03533 1.09687 D28 -3.08595 -0.00113 -0.00381 0.00208 -0.00081 -3.08676 D29 3.12409 0.00052 -0.00433 0.00125 -0.00436 3.11974 D30 0.34068 -0.00532 -0.04834 -0.09097 -0.13676 0.20392 D31 -1.00000 -0.00099 -0.00303 0.00374 -0.00019 -1.00018 D32 2.49978 -0.00683 -0.04704 -0.08848 -0.13259 2.36719 D33 0.99637 0.00184 -0.00664 -0.00870 -0.01700 0.97937 D34 -1.78704 -0.00400 -0.05065 -0.10092 -0.14940 -1.93644 D35 0.95455 -0.00265 0.01154 -0.03082 -0.01788 0.93667 D36 2.93747 0.00155 0.01720 0.02074 0.04086 2.97833 D37 -1.33826 0.00195 0.02224 0.04344 0.06486 -1.27340 D38 -3.13335 -0.00279 0.00762 -0.03498 -0.02699 3.12284 D39 -1.15043 0.00140 0.01327 0.01657 0.03175 -1.11868 D40 0.85702 0.00180 0.01832 0.03927 0.05575 0.91277 D41 -1.06571 -0.00193 0.01170 -0.01843 -0.00663 -1.07234 D42 0.91722 0.00227 0.01736 0.03312 0.05211 0.96932 D43 2.92467 0.00267 0.02240 0.05583 0.07611 3.00078 D44 -1.00404 0.00525 0.00422 0.04428 0.04886 -0.95518 D45 3.07559 0.00214 0.02214 0.02115 0.04513 3.12072 D46 1.01287 0.00399 0.03574 0.02620 0.06205 1.07493 D47 3.13222 0.00377 -0.00297 0.03660 0.03342 -3.11755 D48 0.92866 0.00066 0.01495 0.01347 0.02969 0.95835 D49 -1.13405 0.00251 0.02855 0.01852 0.04662 -1.08744 D50 1.08905 0.00114 -0.02148 0.01226 -0.00899 1.08006 D51 -1.11451 -0.00198 -0.00356 -0.01087 -0.01272 -1.12723 D52 3.10596 -0.00013 0.01004 -0.00582 0.00420 3.11017 D53 -0.04952 0.00006 0.00257 0.01707 0.02052 -0.02901 D54 -1.99816 -0.00666 -0.04169 -0.03179 -0.07320 -2.07136 D55 2.25907 -0.00677 -0.05057 -0.05568 -0.10575 2.15332 D56 1.94633 0.00532 0.03777 0.04537 0.08392 2.03025 D57 -0.00230 -0.00140 -0.00649 -0.00348 -0.00980 -0.01210 D58 -2.02825 -0.00151 -0.01537 -0.02738 -0.04236 -2.07061 D59 -2.33650 0.00594 0.04707 0.07109 0.11867 -2.21783 D60 1.99806 -0.00078 0.00281 0.02223 0.02495 2.02300 D61 -0.02790 -0.00089 -0.00607 -0.00166 -0.00760 -0.03550 D62 0.00796 -0.00053 -0.00037 -0.00714 -0.00830 -0.00034 D63 -1.94987 -0.00965 -0.11465 -0.13192 -0.22604 -2.17591 D64 2.02647 0.00379 0.03088 0.02488 0.05245 2.07893 D65 1.98346 0.00895 0.09877 0.09194 0.18019 2.16365 D66 0.02563 -0.00017 -0.01551 -0.03283 -0.03755 -0.01192 D67 -2.28121 0.01326 0.13002 0.12397 0.24094 -2.04027 D68 -2.03571 -0.00337 -0.02688 -0.03051 -0.05663 -2.09234 D69 2.28964 -0.01249 -0.14116 -0.15528 -0.27437 2.01527 D70 -0.01720 0.00095 0.00437 0.00151 0.00412 -0.01308 D71 -1.78210 0.00252 -0.00864 0.01276 0.00366 -1.77844 D72 0.29300 -0.00148 0.00846 0.00111 0.00974 0.30274 D73 2.61831 -0.00919 -0.11561 -0.09452 -0.19646 2.42186 D74 1.71737 0.00203 0.02980 0.00968 0.04016 1.75753 D75 -0.26592 0.00002 -0.01798 -0.00206 -0.01771 -0.28362 D76 -2.67008 0.01024 0.13520 0.15822 0.29133 -2.37875 D77 -2.44790 0.00063 0.00356 -0.01686 -0.01269 -2.46059 D78 1.63902 -0.00002 -0.01131 -0.02354 -0.03474 1.60428 D79 -0.45758 0.00064 -0.01652 -0.01253 -0.02733 -0.48491 D80 2.43117 0.00035 0.00760 0.01914 0.02602 2.45718 D81 -1.65202 0.00025 0.02206 0.02343 0.04524 -1.60678 D82 0.45024 -0.00075 0.02415 0.00703 0.02931 0.47955 Item Value Threshold Converged? Maximum Force 0.032377 0.000450 NO RMS Force 0.005051 0.000300 NO Maximum Displacement 0.330664 0.001800 NO RMS Displacement 0.074145 0.001200 NO Predicted change in Energy=-3.371157D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.343061 0.193582 1.642056 2 6 0 -0.500951 1.273867 0.602510 3 6 0 -0.934387 -1.148327 -0.263505 4 6 0 -0.605813 -1.049687 1.210422 5 1 0 0.150238 0.460756 2.563835 6 1 0 -0.342113 2.286051 1.009324 7 1 0 -1.123749 -2.182268 -0.593093 8 1 0 -0.397112 -1.966321 1.742351 9 6 0 -1.871986 1.196761 -0.095441 10 1 0 -1.849076 1.856747 -0.987675 11 1 0 -2.661006 1.608545 0.549661 12 6 0 -2.137471 -0.246171 -0.586439 13 1 0 -2.242018 -0.209525 -1.688378 14 1 0 -3.066904 -0.680358 -0.193742 15 6 0 0.262630 -0.519792 -1.055336 16 6 0 0.539167 0.936933 -0.548930 17 6 0 2.260830 -0.484044 0.134987 18 1 0 0.071813 -0.591355 -2.137837 19 1 0 0.514348 1.677733 -1.351944 20 1 0 3.309585 -0.566471 -0.185682 21 1 0 2.039973 -0.808962 1.156328 22 8 0 1.476673 -1.241958 -0.813429 23 8 0 1.883300 0.893568 -0.050622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507515 0.000000 3 C 2.404485 2.608616 0.000000 4 C 1.342038 2.404051 1.513325 0.000000 5 H 1.079075 2.220810 3.429200 2.164435 0.000000 6 H 2.186041 1.102381 3.710234 3.352183 2.447574 7 H 3.354106 3.709746 1.101598 2.191726 4.309851 8 H 2.162906 3.436399 2.231868 1.080149 2.620140 9 C 2.522474 1.540396 2.531161 2.890502 3.420942 10 H 3.456831 2.164689 3.223593 3.850285 4.308047 11 H 2.927168 2.186468 3.353028 3.424416 3.643818 12 C 2.894733 2.530279 1.538045 2.494058 3.956967 13 H 3.854909 3.237273 2.149770 3.433087 4.924783 14 H 3.399006 3.322217 2.184373 2.857455 4.388209 15 C 2.855116 2.559047 1.566813 2.483675 3.751334 16 C 2.476149 1.587824 2.569268 2.890149 3.172904 17 C 3.083939 3.307002 3.287778 3.113544 3.353588 18 H 3.882761 3.364018 2.199040 3.446750 4.818590 19 H 3.449911 2.239158 3.357104 3.906315 4.116666 20 H 4.154531 4.304448 4.284381 4.184847 4.312367 21 H 2.630566 3.331844 3.313293 2.657265 2.676632 22 O 3.376627 3.499322 2.474752 2.910273 4.008064 23 O 2.883022 2.501171 3.486261 3.400317 3.166420 6 7 8 9 10 6 H 0.000000 7 H 4.810880 0.000000 8 H 4.315440 2.455389 0.000000 9 C 2.178892 3.496477 3.944340 0.000000 10 H 2.538355 4.122552 4.917020 1.110040 0.000000 11 H 2.459181 4.247271 4.396293 1.099216 1.756199 12 C 3.490261 2.185440 3.378022 1.547131 2.160191 13 H 4.137044 2.518311 4.273162 2.156852 2.216950 14 H 4.203741 2.488185 3.539767 2.227345 2.924095 15 C 3.535716 2.213490 3.217881 2.902505 3.179908 16 C 2.241636 3.535060 3.815163 2.467149 2.596587 17 C 3.900411 3.856091 3.441717 4.467480 4.861173 18 H 4.284323 2.519246 4.143221 3.338727 3.317513 19 H 2.584407 4.261316 4.866677 2.739475 2.398022 20 H 4.785375 4.736162 4.406415 5.474104 5.755603 21 H 3.908331 3.867244 2.760848 4.570916 5.179523 22 O 4.367752 2.773972 3.250812 4.204328 4.548950 23 O 2.831069 4.335595 4.073572 3.767772 3.966915 11 12 13 14 15 11 H 0.000000 12 C 2.237138 0.000000 13 H 2.913718 1.107494 0.000000 14 H 2.440590 1.098442 1.770891 0.000000 15 C 3.956448 2.460734 2.601974 3.442952 0.000000 16 C 3.449504 2.926693 3.216784 3.968064 1.566833 17 C 5.364266 4.463417 4.865765 5.341474 2.326145 18 H 4.419333 2.721566 2.387807 3.693097 1.101518 19 H 3.701859 3.364453 3.357452 4.441552 2.231693 20 H 6.396826 5.471162 5.762448 6.377511 3.168977 21 H 5.320863 4.561250 5.175628 5.283883 2.852021 22 O 5.206128 3.755683 3.957287 4.619902 1.433159 23 O 4.639207 4.213395 4.573545 5.196368 2.373523 16 17 18 19 20 16 C 0.000000 17 C 2.334746 0.000000 18 H 2.253599 3.157379 0.000000 19 H 1.092809 3.151895 2.441767 0.000000 20 H 3.172914 1.099777 3.780834 3.769611 0.000000 21 H 2.865043 1.094298 3.843505 3.847416 1.863252 22 O 2.386722 1.445278 2.037394 3.121004 2.051808 23 O 1.434184 1.440415 3.137348 2.045088 2.045543 21 22 23 21 H 0.000000 22 O 2.093975 0.000000 23 O 2.092817 2.303843 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 -0.486252 0.662008 1.491421 2 6 0 -0.751666 1.306248 0.154592 3 6 0 -0.739288 -1.302201 0.127821 4 6 0 -0.520360 -0.679595 1.489652 5 1 0 -0.098598 1.291884 2.277159 6 1 0 -0.781512 2.406924 0.208118 7 1 0 -0.740705 -2.403482 0.154240 8 1 0 -0.200368 -1.326227 2.293514 9 6 0 -2.048050 0.775529 -0.486147 10 1 0 -2.077050 1.106703 -1.545236 11 1 0 -2.930254 1.231959 -0.015338 12 6 0 -2.049353 -0.771583 -0.478607 13 1 0 -2.091644 -1.110161 -1.532228 14 1 0 -2.919452 -1.208182 0.030199 15 6 0 0.387514 -0.767453 -0.820474 16 6 0 0.396574 0.799352 -0.817923 17 6 0 2.278702 -0.009577 0.302016 18 1 0 0.276342 -1.215270 -1.820695 19 1 0 0.302239 1.226359 -1.819421 20 1 0 3.344583 -0.010475 0.031079 21 1 0 2.051315 -0.020970 1.372367 22 8 0 1.684508 -1.154684 -0.349514 23 8 0 1.697765 1.149005 -0.326469 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0157630 1.1904707 1.0814105 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.2601054657 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\Product1PM6opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999450 0.029366 0.014021 -0.006440 Ang= 3.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.105872831219 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 0.9972 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 0.004281727 -0.000438171 -0.002260939 2 6 0.010048559 -0.000415843 -0.009737244 3 6 0.002093937 0.002034360 0.004038855 4 6 0.010587116 -0.001949987 -0.003622471 5 1 -0.007775931 -0.000149706 0.004735213 6 1 0.003748652 0.001190206 0.000845210 7 1 0.001641223 -0.003337403 0.000127546 8 1 -0.006470680 0.000629392 0.002895665 9 6 -0.002330013 -0.000616038 -0.005006955 10 1 -0.002488341 0.002482136 0.001485127 11 1 -0.001524207 -0.004887969 0.001765205 12 6 -0.003111193 0.006023169 -0.004920927 13 1 -0.005545779 -0.001630620 -0.001198939 14 1 -0.000519737 0.002130676 0.003081463 15 6 -0.008565807 -0.000689175 0.002493580 16 6 -0.012534959 -0.006720159 0.010464727 17 6 0.005226570 -0.000918658 -0.006051726 18 1 0.003865943 -0.000450283 -0.002581465 19 1 0.003695869 0.005036304 -0.001198575 20 1 0.000083214 -0.000477668 0.000842709 21 1 -0.000057752 -0.000348691 0.001091533 22 8 0.004091087 0.001092335 0.002142774 23 8 0.001560502 0.002411792 0.000569633 ------------------------------------------------------------------- Cartesian Forces: Max 0.012534959 RMS 0.004312796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009069822 RMS 0.002132085 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.92D-02 DEPred=-3.37D-02 R= 8.67D-01 TightC=F SS= 1.41D+00 RLast= 9.71D-01 DXNew= 1.4270D+00 2.9128D+00 Trust test= 8.67D-01 RLast= 9.71D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00245 0.00527 0.01151 0.01340 0.01455 Eigenvalues --- 0.01497 0.01742 0.02183 0.02389 0.02610 Eigenvalues --- 0.02992 0.03181 0.03347 0.03614 0.04150 Eigenvalues --- 0.04586 0.04868 0.05157 0.05507 0.05675 Eigenvalues --- 0.05814 0.06482 0.07035 0.07095 0.07596 Eigenvalues --- 0.07747 0.07969 0.08003 0.08874 0.09068 Eigenvalues --- 0.09140 0.09522 0.11015 0.11815 0.14441 Eigenvalues --- 0.16601 0.18022 0.20423 0.21988 0.22951 Eigenvalues --- 0.23930 0.24036 0.24685 0.24909 0.25307 Eigenvalues --- 0.25685 0.26058 0.26894 0.27649 0.27939 Eigenvalues --- 0.28576 0.29021 0.29726 0.32215 0.33885 Eigenvalues --- 0.36805 0.37590 0.45728 0.50365 0.54941 Eigenvalues --- 0.58177 0.64659 0.67655 RFO step: Lambda=-8.72689585D-03 EMin= 2.44905277D-03 Quartic linear search produced a step of 0.24408. Iteration 1 RMS(Cart)= 0.05522797 RMS(Int)= 0.00343559 Iteration 2 RMS(Cart)= 0.00329520 RMS(Int)= 0.00146147 Iteration 3 RMS(Cart)= 0.00001090 RMS(Int)= 0.00146144 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00146144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84879 0.00115 0.00044 0.00686 0.00728 2.85607 R2 2.53608 -0.00237 -0.01682 0.01445 -0.00140 2.53468 R3 2.03916 0.00045 0.00034 -0.00496 -0.00462 2.03454 R4 2.08320 0.00194 -0.00300 0.01260 0.00960 2.09280 R5 2.91093 0.00686 -0.00147 0.02158 0.02011 2.93103 R6 3.00055 -0.00761 -0.03306 -0.01610 -0.04997 2.95058 R7 2.85977 -0.00119 0.00094 0.00604 0.00781 2.86758 R8 2.08172 0.00281 -0.00471 0.01289 0.00818 2.08990 R9 2.90648 0.00907 -0.00314 0.01532 0.01243 2.91891 R10 2.96085 0.00187 -0.03223 -0.01942 -0.05174 2.90911 R11 2.04119 -0.00036 0.00090 -0.00782 -0.00692 2.03427 R12 2.09767 0.00023 -0.00592 -0.00729 -0.01321 2.08446 R13 2.07722 0.00030 0.00272 0.00393 0.00665 2.08387 R14 2.92365 -0.00333 0.00645 -0.00712 -0.00031 2.92335 R15 2.09286 0.00166 -0.00649 -0.00348 -0.00997 2.08289 R16 2.07575 0.00070 0.00322 0.00483 0.00805 2.08380 R17 2.96089 0.00304 0.01765 -0.01805 -0.00066 2.96022 R18 2.08157 0.00190 -0.00272 0.01156 0.00884 2.09041 R19 2.70828 0.00522 0.00063 0.01943 0.02029 2.72857 R20 2.06511 0.00421 -0.00073 0.02840 0.02767 2.09278 R21 2.71022 0.00394 0.00532 0.01404 0.01966 2.72988 R22 2.07828 -0.00013 0.00031 -0.00277 -0.00246 2.07582 R23 2.06792 0.00113 0.00037 0.00531 0.00567 2.07360 R24 2.73118 -0.00096 0.00267 -0.00632 -0.00439 2.72679 R25 2.72199 0.00120 -0.00016 0.00084 -0.00027 2.72172 A1 2.00597 0.00034 0.00308 -0.00885 -0.00646 1.99951 A2 2.04824 0.00204 -0.01121 0.02332 0.00871 2.05695 A3 2.20634 -0.00188 0.01523 0.00288 0.01492 2.22126 A4 1.96969 -0.00076 -0.00439 -0.02699 -0.03264 1.93705 A5 1.94959 -0.00277 -0.01454 -0.03940 -0.05504 1.89455 A6 1.85395 0.00166 0.00143 0.04618 0.04844 1.90240 A7 1.91922 0.00071 0.00087 0.00968 0.00843 1.92765 A8 1.94772 -0.00057 0.01616 -0.00653 0.00939 1.95711 A9 1.81712 0.00194 0.00249 0.02151 0.02467 1.84179 A10 1.97132 -0.00121 0.00148 -0.01505 -0.01360 1.95772 A11 1.91357 -0.00064 -0.01398 -0.00946 -0.02385 1.88972 A12 1.87569 0.00011 0.00273 0.01165 0.01502 1.89072 A13 1.93184 0.00004 0.00805 0.00521 0.01304 1.94489 A14 1.93546 0.00090 0.00021 -0.00352 -0.00404 1.93142 A15 1.82987 0.00096 0.00126 0.01332 0.01508 1.84495 A16 2.00000 0.00043 0.00881 -0.01026 -0.00291 1.99709 A17 2.20179 -0.00142 0.01373 0.00826 0.01686 2.21865 A18 2.05587 0.00179 -0.01386 0.02728 0.00804 2.06392 A19 1.89237 0.00068 0.00961 0.00856 0.01715 1.90952 A20 1.93288 0.00022 -0.01247 -0.01701 -0.03103 1.90184 A21 1.92113 0.00121 -0.00029 0.00676 0.00578 1.92691 A22 1.83776 0.00028 0.00617 0.02212 0.02963 1.86739 A23 1.87860 0.00058 0.00766 0.02767 0.03514 1.91374 A24 1.99595 -0.00284 -0.00763 -0.04344 -0.05266 1.94329 A25 1.92431 -0.00219 0.00390 -0.02048 -0.01738 1.90693 A26 1.87776 0.00299 0.01632 0.01673 0.03276 1.91052 A27 1.93365 0.00063 -0.02285 -0.00485 -0.03006 1.90359 A28 1.87665 0.00090 0.00326 0.04134 0.04408 1.92073 A29 1.98274 -0.00083 -0.00358 -0.03752 -0.04349 1.93925 A30 1.86389 -0.00120 0.00635 0.01059 0.01860 1.88249 A31 1.92246 -0.00140 -0.00326 0.02612 0.02279 1.94525 A32 1.91585 0.00106 0.04936 0.03374 0.08536 2.00121 A33 1.93878 0.00361 0.01219 0.00327 0.01499 1.95377 A34 1.99172 0.00089 -0.02393 -0.03064 -0.05949 1.93223 A35 1.83840 -0.00212 -0.00172 -0.01778 -0.01965 1.81875 A36 1.85447 -0.00198 -0.03109 -0.01845 -0.05536 1.79911 A37 1.89236 0.00079 0.00937 -0.02667 -0.01780 1.87455 A38 1.95427 -0.00140 0.05741 -0.08369 -0.02478 1.92949 A39 1.94807 0.00229 0.01060 -0.00746 0.00304 1.95110 A40 1.97006 0.00188 -0.04541 0.14110 0.09275 2.06281 A41 1.82306 -0.00075 -0.00330 0.01932 0.01554 1.83861 A42 1.87245 -0.00270 -0.02544 -0.03404 -0.06710 1.80534 A43 2.02901 -0.00058 0.00648 -0.00339 0.00313 2.03214 A44 1.86163 0.00135 -0.00012 0.01075 0.01085 1.87249 A45 1.85881 0.00154 -0.00409 0.01402 0.01028 1.86909 A46 1.92544 -0.00046 -0.00407 -0.00905 -0.01325 1.91219 A47 1.92980 -0.00045 -0.00090 -0.01050 -0.01168 1.91812 A48 1.84916 -0.00140 0.00247 -0.00039 0.00166 1.85082 A49 1.88192 0.00309 -0.00026 0.01368 0.01396 1.89588 A50 1.89582 0.00221 -0.00066 -0.00823 -0.00821 1.88761 D1 3.07529 0.00084 -0.00470 0.01983 0.01676 3.09205 D2 0.90221 0.00266 0.01025 0.05872 0.06827 0.97048 D3 -1.06829 0.00079 0.01369 0.02678 0.04094 -1.02734 D4 -0.27845 0.00294 0.02417 0.10010 0.12499 -0.15346 D5 -2.45153 0.00476 0.03912 0.13899 0.17650 -2.27503 D6 1.86116 0.00290 0.04256 0.10705 0.14917 2.01033 D7 0.05947 -0.00173 -0.00323 -0.03412 -0.03759 0.02188 D8 2.95327 0.00238 0.02561 0.09002 0.11757 3.07084 D9 -2.84759 -0.00465 -0.02923 -0.12554 -0.15662 -3.00421 D10 0.04621 -0.00053 -0.00039 -0.00140 -0.00146 0.04475 D11 -2.92714 -0.00320 -0.02300 -0.09295 -0.11587 -3.04301 D12 1.34792 -0.00405 -0.02951 -0.11514 -0.14391 1.20401 D13 -0.87641 -0.00142 -0.00871 -0.05074 -0.05896 -0.93537 D14 1.15502 -0.00069 -0.00619 -0.03587 -0.04217 1.11285 D15 -0.85311 -0.00154 -0.01269 -0.05807 -0.07020 -0.92331 D16 -3.07744 0.00109 0.00811 0.00633 0.01475 -3.06269 D17 -0.93374 -0.00146 -0.02667 -0.04509 -0.07212 -1.00587 D18 -2.94187 -0.00230 -0.03318 -0.06728 -0.10016 -3.04203 D19 1.11699 0.00032 -0.01237 -0.00289 -0.01521 1.10178 D20 0.97237 -0.00096 -0.00832 -0.01311 -0.02144 0.95093 D21 -3.12591 0.00106 -0.02329 0.09033 0.06709 -3.05882 D22 -1.02635 -0.00177 -0.01486 -0.01668 -0.03133 -1.05769 D23 3.12581 -0.00114 -0.00348 -0.01971 -0.02300 3.10281 D24 -0.97247 0.00087 -0.01844 0.08373 0.06553 -0.90694 D25 1.12709 -0.00196 -0.01002 -0.02328 -0.03289 1.09419 D26 -1.08803 0.00055 0.00634 0.00114 0.00715 -1.08089 D27 1.09687 0.00256 -0.00862 0.10458 0.09568 1.19255 D28 -3.08676 -0.00026 -0.00020 -0.00243 -0.00274 -3.08950 D29 3.11974 0.00027 -0.00106 -0.00714 -0.00890 3.11084 D30 0.20392 -0.00301 -0.03338 -0.11793 -0.15084 0.05308 D31 -1.00018 -0.00103 -0.00005 -0.01822 -0.01889 -1.01907 D32 2.36719 -0.00431 -0.03236 -0.12902 -0.16083 2.20636 D33 0.97937 -0.00016 -0.00415 -0.00119 -0.00548 0.97390 D34 -1.93644 -0.00344 -0.03647 -0.11199 -0.14742 -2.08386 D35 0.93667 0.00100 -0.00436 0.02437 0.02041 0.95708 D36 2.97833 0.00261 0.00997 0.07233 0.08317 3.06150 D37 -1.27340 0.00325 0.01583 0.09213 0.10763 -1.16577 D38 3.12284 -0.00099 -0.00659 0.00202 -0.00476 3.11808 D39 -1.11868 0.00062 0.00775 0.04998 0.05800 -1.06068 D40 0.91277 0.00126 0.01361 0.06978 0.08246 0.99523 D41 -1.07234 0.00066 -0.00162 0.00834 0.00647 -1.06587 D42 0.96932 0.00227 0.01272 0.05630 0.06923 1.03855 D43 3.00078 0.00292 0.01858 0.07609 0.09369 3.09447 D44 -0.95518 0.00066 0.01193 -0.00203 0.00989 -0.94529 D45 3.12072 -0.00025 0.01102 -0.00578 0.00475 3.12547 D46 1.07493 -0.00064 0.01515 -0.00593 0.00909 1.08402 D47 -3.11755 0.00152 0.00816 0.01112 0.01936 -3.09818 D48 0.95835 0.00062 0.00725 0.00737 0.01422 0.97257 D49 -1.08744 0.00023 0.01138 0.00722 0.01856 -1.06888 D50 1.08006 0.00044 -0.00219 -0.00108 -0.00308 1.07698 D51 -1.12723 -0.00046 -0.00310 -0.00483 -0.00822 -1.13545 D52 3.11017 -0.00085 0.00103 -0.00498 -0.00388 3.10629 D53 -0.02901 0.00064 0.00501 0.01452 0.01969 -0.00932 D54 -2.07136 -0.00227 -0.01787 -0.01815 -0.03613 -2.10749 D55 2.15332 -0.00089 -0.02581 -0.03656 -0.06148 2.09184 D56 2.03025 0.00246 0.02048 0.04466 0.06556 2.09581 D57 -0.01210 -0.00044 -0.00239 0.01199 0.00974 -0.00236 D58 -2.07061 0.00093 -0.01034 -0.00641 -0.01561 -2.08622 D59 -2.21783 0.00154 0.02897 0.06528 0.09360 -2.12423 D60 2.02300 -0.00136 0.00609 0.03260 0.03778 2.06078 D61 -0.03550 0.00001 -0.00186 0.01420 0.01243 -0.02308 D62 -0.00034 -0.00019 -0.00203 0.00925 0.00713 0.00679 D63 -2.17591 -0.00028 -0.05517 0.03872 -0.01348 -2.18939 D64 2.07893 0.00246 0.01280 -0.00207 0.01007 2.08900 D65 2.16365 0.00077 0.04398 0.05169 0.09272 2.25637 D66 -0.01192 0.00068 -0.00916 0.08116 0.07211 0.06019 D67 -2.04027 0.00342 0.05881 0.04037 0.09566 -1.94461 D68 -2.09234 -0.00251 -0.01382 0.00192 -0.01111 -2.10345 D69 2.01527 -0.00260 -0.06697 0.03139 -0.03172 1.98355 D70 -0.01308 0.00014 0.00101 -0.00940 -0.00817 -0.02124 D71 -1.77844 0.00025 0.00089 -0.01990 -0.01902 -1.79746 D72 0.30274 -0.00078 0.00238 0.00248 0.00434 0.30708 D73 2.42186 -0.00181 -0.04795 -0.05118 -0.09581 2.32605 D74 1.75753 0.00255 0.00980 -0.00795 0.00137 1.75890 D75 -0.28362 0.00093 -0.00432 0.01612 0.01198 -0.27165 D76 -2.37875 0.00043 0.07111 -0.13987 -0.06925 -2.44801 D77 -2.46059 -0.00002 -0.00310 -0.01525 -0.01809 -2.47868 D78 1.60428 0.00008 -0.00848 -0.01250 -0.02074 1.58353 D79 -0.48491 0.00169 -0.00667 0.00517 -0.00079 -0.48570 D80 2.45718 -0.00025 0.00635 -0.00058 0.00570 2.46289 D81 -1.60678 -0.00020 0.01104 -0.00197 0.00904 -1.59774 D82 0.47955 -0.00182 0.00715 -0.01871 -0.01198 0.46757 Item Value Threshold Converged? Maximum Force 0.009070 0.000450 NO RMS Force 0.002132 0.000300 NO Maximum Displacement 0.328104 0.001800 NO RMS Displacement 0.055685 0.001200 NO Predicted change in Energy=-7.483587D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.370701 0.203471 1.630595 2 6 0 -0.458796 1.265871 0.559253 3 6 0 -0.921866 -1.147476 -0.281509 4 6 0 -0.624490 -1.042183 1.202797 5 1 0 -0.023387 0.499878 2.605609 6 1 0 -0.289238 2.273888 0.985420 7 1 0 -1.094619 -2.192549 -0.599397 8 1 0 -0.559604 -1.951518 1.775270 9 6 0 -1.859847 1.185539 -0.101290 10 1 0 -1.904472 1.885722 -0.952447 11 1 0 -2.619074 1.515185 0.627360 12 6 0 -2.141289 -0.252995 -0.595782 13 1 0 -2.324167 -0.249952 -1.682719 14 1 0 -3.033623 -0.674594 -0.103903 15 6 0 0.257313 -0.531869 -1.056376 16 6 0 0.558544 0.928432 -0.576115 17 6 0 2.294037 -0.479721 0.104166 18 1 0 0.155540 -0.568421 -2.157273 19 1 0 0.576547 1.735319 -1.334442 20 1 0 3.340084 -0.575773 -0.217092 21 1 0 2.068412 -0.789573 1.132345 22 8 0 1.490253 -1.244628 -0.818312 23 8 0 1.917356 0.897253 -0.086738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511366 0.000000 3 C 2.405199 2.597221 0.000000 4 C 1.341296 2.401815 1.517460 0.000000 5 H 1.076631 2.227981 3.443325 2.169598 0.000000 6 H 2.170141 1.107460 3.702845 3.340056 2.417189 7 H 3.352287 3.702351 1.105926 2.189124 4.320735 8 H 2.168086 3.440996 2.237869 1.076488 2.643167 9 C 2.486250 1.551037 2.520962 2.861730 3.342158 10 H 3.443040 2.181612 3.258215 3.854356 4.256619 11 H 2.789669 2.175683 3.285776 3.293877 3.417880 12 C 2.880989 2.543982 1.544622 2.481610 3.911679 13 H 3.872941 3.286908 2.176094 3.441328 4.923981 14 H 3.297064 3.291643 2.171331 2.765233 4.216913 15 C 2.855685 2.520900 1.539433 2.478277 3.814895 16 C 2.501726 1.561379 2.566671 2.906444 3.262770 17 C 3.146040 3.291243 3.307064 3.168777 3.547856 18 H 3.901370 3.334898 2.239330 3.481805 4.884497 19 H 3.469190 2.208709 3.415321 3.948999 4.172557 20 H 4.217949 4.292534 4.300606 4.236917 4.520796 21 H 2.680236 3.307576 3.326987 2.705641 2.865102 22 O 3.399601 3.463968 2.473037 2.932235 4.130089 23 O 2.943769 2.489836 3.504289 3.447506 3.342622 6 7 8 9 10 6 H 0.000000 7 H 4.807217 0.000000 8 H 4.307090 2.446094 0.000000 9 C 2.198240 3.499309 3.879850 0.000000 10 H 2.552447 4.172865 4.896277 1.103048 0.000000 11 H 2.476282 4.192396 4.192511 1.102734 1.773061 12 C 3.509335 2.203951 3.317921 1.546969 2.181147 13 H 4.198770 2.541467 4.238714 2.185668 2.295767 14 H 4.172748 2.511860 3.358958 2.199512 2.924077 15 C 3.512822 2.189613 3.271234 2.888606 3.244821 16 C 2.228761 3.531856 3.882445 2.477938 2.669172 17 C 3.877148 3.861576 3.619674 4.479962 4.933480 18 H 4.260641 2.574425 4.229572 3.371235 3.423167 19 H 2.534048 4.331424 4.955191 2.785487 2.514756 20 H 4.768499 4.735685 4.590179 5.491349 5.839955 21 H 3.868448 3.869372 2.944476 4.566634 5.223731 22 O 4.335895 2.761891 3.380573 4.200357 4.619658 23 O 2.813131 4.345307 4.209264 3.788217 4.041398 11 12 13 14 15 11 H 0.000000 12 C 2.202457 0.000000 13 H 2.922182 1.102218 0.000000 14 H 2.345577 1.102702 1.782221 0.000000 15 C 3.911393 2.458294 2.671295 3.428970 0.000000 16 C 3.448171 2.947076 3.305023 3.961861 1.566483 17 C 5.328418 4.495937 4.957172 5.335282 2.344743 18 H 4.449053 2.795205 2.544713 3.794517 1.106195 19 H 3.756210 3.447556 3.532242 4.511678 2.306377 20 H 6.371559 5.503912 5.859860 6.375478 3.195279 21 H 5.247803 4.582131 5.245048 5.250933 2.852541 22 O 5.156850 3.771068 4.035638 4.615276 1.443898 23 O 4.633678 4.249094 4.674800 5.194535 2.395482 16 17 18 19 20 16 C 0.000000 17 C 2.336153 0.000000 18 H 2.214280 3.113702 0.000000 19 H 1.107452 3.150518 2.482240 0.000000 20 H 3.182530 1.098475 3.729032 3.771837 0.000000 21 H 2.854834 1.097300 3.811768 3.832203 1.866505 22 O 2.376747 1.442954 2.007868 3.159325 2.056869 23 O 1.444588 1.440274 3.088577 2.014172 2.052060 21 22 23 21 H 0.000000 22 O 2.084804 0.000000 23 O 2.086711 2.303317 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 -0.550058 0.643322 1.489642 2 6 0 -0.704891 1.300779 0.137605 3 6 0 -0.750313 -1.295413 0.080320 4 6 0 -0.588561 -0.697203 1.465479 5 1 0 -0.326396 1.274032 2.333037 6 1 0 -0.715347 2.404159 0.232007 7 1 0 -0.746208 -2.401152 0.100206 8 1 0 -0.439356 -1.366451 2.295341 9 6 0 -2.023774 0.799584 -0.506650 10 1 0 -2.101171 1.190898 -1.535046 11 1 0 -2.877218 1.209012 0.059058 12 6 0 -2.056718 -0.746781 -0.534633 13 1 0 -2.152218 -1.103988 -1.572981 14 1 0 -2.915367 -1.136153 0.037260 15 6 0 0.385790 -0.763956 -0.812248 16 6 0 0.436259 0.801692 -0.803987 17 6 0 2.296586 -0.035103 0.334684 18 1 0 0.377070 -1.149576 -1.849017 19 1 0 0.398088 1.331493 -1.775741 20 1 0 3.367576 -0.055216 0.091326 21 1 0 2.037590 -0.049400 1.400885 22 8 0 1.685507 -1.162973 -0.326077 23 8 0 1.742873 1.139325 -0.288624 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0224483 1.1794310 1.0718703 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 388.6768888813 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\Product1PM6opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999892 -0.007561 0.011190 0.005742 Ang= -1.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111631572616 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004205469 -0.002079411 -0.002159015 2 6 0.000001802 0.003065256 0.000301126 3 6 -0.000988368 -0.002810406 0.003402184 4 6 0.003395275 -0.000389269 -0.001816291 5 1 -0.003903441 -0.000920014 0.002754267 6 1 0.002511053 0.000672896 -0.001882845 7 1 0.000324478 -0.001574526 -0.000052300 8 1 -0.002210072 0.000187174 0.001943302 9 6 -0.001216844 0.000265655 -0.001304105 10 1 -0.001746201 0.001655947 0.000308841 11 1 -0.001190360 -0.000917114 -0.000476617 12 6 -0.000779372 0.003062143 0.001392554 13 1 -0.003057168 -0.000518627 -0.000495880 14 1 -0.001312175 0.001112377 -0.000671897 15 6 0.012996573 0.009745357 -0.009722696 16 6 -0.005115246 0.002289172 0.011012743 17 6 0.001335359 -0.000701583 -0.002124836 18 1 -0.003621420 -0.003735229 -0.000782030 19 1 -0.000056136 -0.004966429 -0.002096301 20 1 -0.000379190 -0.000412448 0.000150978 21 1 0.000883039 -0.000179242 0.000827511 22 8 0.002268133 -0.000434066 0.002481652 23 8 -0.002345188 -0.002417612 -0.000990344 ------------------------------------------------------------------- Cartesian Forces: Max 0.012996573 RMS 0.003305558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007157251 RMS 0.001452230 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -5.76D-03 DEPred=-7.48D-03 R= 7.70D-01 TightC=F SS= 1.41D+00 RLast= 6.57D-01 DXNew= 2.4000D+00 1.9715D+00 Trust test= 7.70D-01 RLast= 6.57D-01 DXMaxT set to 1.97D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.00611 0.01150 0.01281 0.01453 Eigenvalues --- 0.01646 0.01847 0.02281 0.02391 0.02623 Eigenvalues --- 0.02973 0.03241 0.03382 0.03855 0.04154 Eigenvalues --- 0.04649 0.04810 0.05216 0.05503 0.05669 Eigenvalues --- 0.05764 0.06437 0.07008 0.07085 0.07386 Eigenvalues --- 0.07607 0.07741 0.08015 0.08847 0.09021 Eigenvalues --- 0.09081 0.09189 0.11066 0.11748 0.14353 Eigenvalues --- 0.16608 0.17963 0.20345 0.21995 0.22946 Eigenvalues --- 0.23927 0.23967 0.24683 0.24902 0.25218 Eigenvalues --- 0.25682 0.26037 0.26886 0.27629 0.27971 Eigenvalues --- 0.28602 0.29024 0.29713 0.31893 0.33492 Eigenvalues --- 0.36748 0.37705 0.45393 0.48404 0.54781 Eigenvalues --- 0.58100 0.64533 0.67384 RFO step: Lambda=-8.06892033D-03 EMin= 2.37967639D-03 Quartic linear search produced a step of 0.01269. Iteration 1 RMS(Cart)= 0.05120681 RMS(Int)= 0.00404602 Iteration 2 RMS(Cart)= 0.00342976 RMS(Int)= 0.00197526 Iteration 3 RMS(Cart)= 0.00002055 RMS(Int)= 0.00197513 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00197513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85607 0.00215 0.00009 0.01352 0.01330 2.86936 R2 2.53468 -0.00107 -0.00002 -0.00321 -0.00369 2.53099 R3 2.03454 0.00098 -0.00006 -0.00112 -0.00118 2.03336 R4 2.09280 0.00027 0.00012 0.00965 0.00977 2.10257 R5 2.93103 0.00383 0.00026 0.01373 0.01348 2.94452 R6 2.95058 -0.00092 -0.00063 -0.07307 -0.07341 2.87717 R7 2.86758 -0.00013 0.00010 -0.00346 -0.00343 2.86415 R8 2.08990 0.00145 0.00010 0.01543 0.01553 2.10543 R9 2.91891 0.00633 0.00016 0.03319 0.03383 2.95274 R10 2.90911 0.00716 -0.00066 0.04035 0.03974 2.94885 R11 2.03427 0.00074 -0.00009 -0.00322 -0.00331 2.03096 R12 2.08446 0.00088 -0.00017 -0.00031 -0.00048 2.08398 R13 2.08387 0.00023 0.00008 0.00389 0.00398 2.08784 R14 2.92335 -0.00044 0.00000 -0.01022 -0.01028 2.91307 R15 2.08289 0.00099 -0.00013 -0.00262 -0.00274 2.08015 R16 2.08380 0.00034 0.00010 0.00679 0.00689 2.09070 R17 2.96022 -0.00099 -0.00001 -0.01905 -0.01739 2.94284 R18 2.09041 0.00123 0.00011 0.00804 0.00816 2.09856 R19 2.72857 0.00253 0.00026 0.01399 0.01470 2.74328 R20 2.09278 -0.00218 0.00035 0.01325 0.01360 2.10638 R21 2.72988 -0.00016 0.00025 0.01255 0.01293 2.74281 R22 2.07582 -0.00037 -0.00003 -0.00348 -0.00351 2.07230 R23 2.07360 0.00064 0.00007 0.00711 0.00718 2.08078 R24 2.72679 -0.00157 -0.00006 -0.01197 -0.01286 2.71393 R25 2.72172 0.00020 0.00000 0.00291 0.00192 2.72365 A1 1.99951 0.00011 -0.00008 0.00072 0.00027 1.99979 A2 2.05695 0.00210 0.00011 0.02694 0.02511 2.08206 A3 2.22126 -0.00206 0.00019 -0.01821 -0.02001 2.20125 A4 1.93705 0.00113 -0.00041 0.00633 0.00564 1.94269 A5 1.89455 -0.00040 -0.00070 -0.03430 -0.03481 1.85974 A6 1.90240 -0.00093 0.00061 0.00070 0.00150 1.90390 A7 1.92765 -0.00030 0.00011 0.02066 0.02101 1.94865 A8 1.95711 -0.00048 0.00012 -0.00930 -0.00927 1.94783 A9 1.84179 0.00095 0.00031 0.01500 0.01503 1.85682 A10 1.95772 -0.00031 -0.00017 -0.01989 -0.02082 1.93690 A11 1.88972 -0.00097 -0.00030 -0.01600 -0.01574 1.87398 A12 1.89072 0.00022 0.00019 0.03022 0.03095 1.92167 A13 1.94489 0.00029 0.00017 0.00267 0.00264 1.94753 A14 1.93142 -0.00003 -0.00005 -0.00741 -0.00689 1.92453 A15 1.84495 0.00085 0.00019 0.01299 0.01209 1.85703 A16 1.99709 0.00062 -0.00004 -0.00455 -0.00575 1.99134 A17 2.21865 -0.00149 0.00021 -0.00750 -0.01036 2.20828 A18 2.06392 0.00096 0.00010 0.02207 0.01900 2.08292 A19 1.90952 0.00080 0.00022 0.00578 0.00608 1.91560 A20 1.90184 0.00065 -0.00039 0.00773 0.00716 1.90900 A21 1.92691 -0.00038 0.00007 -0.01185 -0.01297 1.91393 A22 1.86739 -0.00064 0.00038 -0.00010 0.00041 1.86780 A23 1.91374 0.00013 0.00045 0.03280 0.03399 1.94773 A24 1.94329 -0.00054 -0.00067 -0.03356 -0.03429 1.90900 A25 1.90693 -0.00009 -0.00022 0.00631 0.00574 1.91267 A26 1.91052 0.00080 0.00042 0.01499 0.01497 1.92549 A27 1.90359 0.00100 -0.00038 -0.00333 -0.00413 1.89947 A28 1.92073 0.00003 0.00056 0.02776 0.02798 1.94872 A29 1.93925 -0.00063 -0.00055 -0.04127 -0.04177 1.89748 A30 1.88249 -0.00108 0.00024 -0.00416 -0.00356 1.87893 A31 1.94525 -0.00334 0.00029 -0.07887 -0.07777 1.86748 A32 2.00121 -0.00147 0.00108 -0.09545 -0.09081 1.91040 A33 1.95377 0.00056 0.00019 -0.01074 -0.01084 1.94293 A34 1.93223 0.00358 -0.00076 0.16132 0.15690 2.08913 A35 1.81875 0.00119 -0.00025 0.02208 0.01996 1.83871 A36 1.79911 0.00007 -0.00070 0.02184 0.01413 1.81324 A37 1.87455 0.00344 -0.00023 0.08369 0.08346 1.95801 A38 1.92949 -0.00013 -0.00031 0.13112 0.13700 2.06649 A39 1.95110 0.00138 0.00004 0.00038 -0.00010 1.95100 A40 2.06281 -0.00310 0.00118 -0.17749 -0.18270 1.88012 A41 1.83861 -0.00246 0.00020 -0.02220 -0.02300 1.81561 A42 1.80534 0.00077 -0.00085 -0.02649 -0.03735 1.76799 A43 2.03214 -0.00061 0.00004 -0.00692 -0.00688 2.02525 A44 1.87249 -0.00028 0.00014 0.00406 0.00440 1.87689 A45 1.86909 0.00150 0.00013 0.01321 0.01317 1.88225 A46 1.91219 0.00122 -0.00017 0.00397 0.00407 1.91626 A47 1.91812 -0.00031 -0.00015 -0.00951 -0.00898 1.90915 A48 1.85082 -0.00165 0.00002 -0.00437 -0.00548 1.84534 A49 1.89588 0.00030 0.00018 -0.00094 0.00011 1.89598 A50 1.88761 0.00301 -0.00010 0.01378 0.01450 1.90211 D1 3.09205 0.00085 0.00021 0.06630 0.06712 -3.12401 D2 0.97048 0.00077 0.00087 0.05916 0.06039 1.03087 D3 -1.02734 0.00035 0.00052 0.05929 0.06023 -0.96711 D4 -0.15346 0.00216 0.00159 0.15462 0.15730 0.00384 D5 -2.27503 0.00208 0.00224 0.14747 0.15057 -2.12446 D6 2.01033 0.00167 0.00189 0.14761 0.15040 2.16074 D7 0.02188 0.00022 -0.00048 -0.03215 -0.03260 -0.01072 D8 3.07084 0.00156 0.00149 0.09985 0.09923 -3.11312 D9 -3.00421 -0.00155 -0.00199 -0.13365 -0.13326 -3.13747 D10 0.04475 -0.00021 -0.00002 -0.00165 -0.00143 0.04331 D11 -3.04301 -0.00024 -0.00147 -0.08188 -0.08325 -3.12626 D12 1.20401 -0.00030 -0.00183 -0.08938 -0.09132 1.11269 D13 -0.93537 0.00019 -0.00075 -0.04499 -0.04535 -0.98072 D14 1.11285 -0.00119 -0.00054 -0.08046 -0.08044 1.03241 D15 -0.92331 -0.00125 -0.00089 -0.08796 -0.08852 -1.01183 D16 -3.06269 -0.00076 0.00019 -0.04357 -0.04255 -3.10524 D17 -1.00587 -0.00102 -0.00092 -0.08980 -0.09067 -1.09654 D18 -3.04203 -0.00108 -0.00127 -0.09730 -0.09875 -3.14077 D19 1.10178 -0.00059 -0.00019 -0.05291 -0.05278 1.04900 D20 0.95093 -0.00037 -0.00027 -0.01587 -0.01609 0.93484 D21 -3.05882 -0.00186 0.00085 -0.08648 -0.08241 -3.14123 D22 -1.05769 -0.00017 -0.00040 -0.03861 -0.03929 -1.09698 D23 3.10281 0.00008 -0.00029 -0.01360 -0.01413 3.08868 D24 -0.90694 -0.00141 0.00083 -0.08421 -0.08044 -0.98738 D25 1.09419 0.00028 -0.00042 -0.03635 -0.03733 1.05687 D26 -1.08089 0.00005 0.00009 0.01581 0.01585 -1.06504 D27 1.19255 -0.00144 0.00121 -0.05480 -0.05047 1.14208 D28 -3.08950 0.00025 -0.00003 -0.00693 -0.00735 -3.09685 D29 3.11084 0.00015 -0.00011 0.03130 0.03066 3.14150 D30 0.05308 -0.00093 -0.00191 -0.08662 -0.08931 -0.03623 D31 -1.01907 -0.00037 -0.00024 0.01019 0.01004 -1.00903 D32 2.20636 -0.00145 -0.00204 -0.10773 -0.10993 2.09643 D33 0.97390 0.00024 -0.00007 0.03266 0.03183 1.00573 D34 -2.08386 -0.00084 -0.00187 -0.08526 -0.08813 -2.17199 D35 0.95708 0.00051 0.00026 -0.00050 -0.00011 0.95697 D36 3.06150 0.00099 0.00106 0.04664 0.04796 3.10946 D37 -1.16577 0.00072 0.00137 0.04833 0.04988 -1.11589 D38 3.11808 -0.00036 -0.00006 -0.03492 -0.03508 3.08300 D39 -1.06068 0.00011 0.00074 0.01222 0.01299 -1.04769 D40 0.99523 -0.00015 0.00105 0.01391 0.01491 1.01014 D41 -1.06587 0.00029 0.00008 -0.03436 -0.03440 -1.10027 D42 1.03855 0.00076 0.00088 0.01278 0.01367 1.05222 D43 3.09447 0.00050 0.00119 0.01447 0.01559 3.11006 D44 -0.94529 0.00018 0.00013 0.00359 0.00296 -0.94233 D45 3.12547 -0.00063 0.00006 -0.07118 -0.07284 3.05263 D46 1.08402 -0.00012 0.00012 -0.02633 -0.02598 1.05803 D47 -3.09818 0.00045 0.00025 0.01297 0.01281 -3.08538 D48 0.97257 -0.00037 0.00018 -0.06181 -0.06300 0.90958 D49 -1.06888 0.00015 0.00024 -0.01695 -0.01614 -1.08502 D50 1.07698 -0.00040 -0.00004 0.00597 0.00613 1.08311 D51 -1.13545 -0.00122 -0.00010 -0.06881 -0.06968 -1.20513 D52 3.10629 -0.00070 -0.00005 -0.02395 -0.02282 3.08347 D53 -0.00932 -0.00030 0.00025 0.02610 0.02663 0.01731 D54 -2.10749 -0.00125 -0.00046 -0.01342 -0.01393 -2.12142 D55 2.09184 0.00048 -0.00078 0.00002 -0.00043 2.09140 D56 2.09581 0.00054 0.00083 0.04685 0.04792 2.14373 D57 -0.00236 -0.00041 0.00012 0.00734 0.00736 0.00499 D58 -2.08622 0.00132 -0.00020 0.02077 0.02085 -2.06537 D59 -2.12423 -0.00050 0.00119 0.04692 0.04813 -2.07610 D60 2.06078 -0.00145 0.00048 0.00740 0.00757 2.06835 D61 -0.02308 0.00028 0.00016 0.02084 0.02106 -0.00201 D62 0.00679 -0.00038 0.00009 -0.01255 -0.01259 -0.00580 D63 -2.18939 -0.00086 -0.00017 -0.12956 -0.12086 -2.31025 D64 2.08900 0.00164 0.00013 0.01755 0.01698 2.10598 D65 2.25637 -0.00213 0.00118 -0.07322 -0.07831 2.17806 D66 0.06019 -0.00262 0.00092 -0.19023 -0.18659 -0.12640 D67 -1.94461 -0.00011 0.00121 -0.04312 -0.04874 -1.99335 D68 -2.10345 0.00000 -0.00014 0.02869 0.02825 -2.07520 D69 1.98355 -0.00049 -0.00040 -0.08832 -0.08002 1.90353 D70 -0.02124 0.00202 -0.00010 0.05879 0.05782 0.03658 D71 -1.79746 0.00119 -0.00024 0.03232 0.03210 -1.76536 D72 0.30708 -0.00180 0.00006 -0.05458 -0.05428 0.25280 D73 2.32605 0.00262 -0.00122 0.13970 0.13747 2.46352 D74 1.75890 0.00180 0.00002 0.04450 0.04408 1.80298 D75 -0.27165 -0.00156 0.00015 -0.04229 -0.04184 -0.31349 D76 -2.44801 0.00278 -0.00088 0.18446 0.18484 -2.26316 D77 -2.47868 0.00107 -0.00023 0.02169 0.02119 -2.45749 D78 1.58353 0.00123 -0.00026 0.02494 0.02409 1.60762 D79 -0.48570 0.00188 -0.00001 0.03657 0.03565 -0.45005 D80 2.46289 0.00006 0.00007 0.01977 0.01956 2.48245 D81 -1.59774 0.00012 0.00011 0.01391 0.01400 -1.58374 D82 0.46757 0.00047 -0.00015 0.01117 0.01112 0.47869 Item Value Threshold Converged? Maximum Force 0.007157 0.000450 NO RMS Force 0.001452 0.000300 NO Maximum Displacement 0.285350 0.001800 NO RMS Displacement 0.051419 0.001200 NO Predicted change in Energy=-6.050332D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.391125 0.207146 1.629347 2 6 0 -0.446919 1.277835 0.554145 3 6 0 -0.885886 -1.127176 -0.300239 4 6 0 -0.610475 -1.038043 1.187506 5 1 0 -0.174388 0.491092 2.644329 6 1 0 -0.239853 2.286141 0.976510 7 1 0 -1.060359 -2.182775 -0.611024 8 1 0 -0.639773 -1.932221 1.783027 9 6 0 -1.869566 1.199886 -0.076647 10 1 0 -1.962702 1.949602 -0.880023 11 1 0 -2.624625 1.451605 0.689637 12 6 0 -2.127568 -0.227111 -0.599557 13 1 0 -2.351286 -0.230488 -1.677344 14 1 0 -3.006513 -0.644632 -0.073114 15 6 0 0.304581 -0.516886 -1.103592 16 6 0 0.534479 0.922002 -0.554161 17 6 0 2.320431 -0.468747 0.094771 18 1 0 0.134799 -0.670270 -2.190276 19 1 0 0.619683 1.609159 -1.427660 20 1 0 3.370159 -0.541502 -0.214010 21 1 0 2.095032 -0.795004 1.121986 22 8 0 1.540613 -1.231021 -0.839758 23 8 0 1.904171 0.900713 -0.074432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518402 0.000000 3 C 2.397604 2.589738 0.000000 4 C 1.339341 2.406488 1.515645 0.000000 5 H 1.076006 2.249912 3.434458 2.156562 0.000000 6 H 2.184330 1.112632 3.701106 3.351430 2.451144 7 H 3.343480 3.702667 1.114144 2.178880 4.304861 8 H 2.159244 3.442645 2.246924 1.074736 2.613594 9 C 2.466117 1.558171 2.536304 2.862117 3.283249 10 H 3.435541 2.192192 3.310928 3.876753 4.212644 11 H 2.724014 2.188825 3.263921 3.240836 3.278271 12 C 2.858640 2.533865 1.562525 2.480479 3.854027 13 H 3.868844 3.298666 2.201787 3.448178 4.892486 14 H 3.234834 3.262033 2.186663 2.735860 4.085988 15 C 2.911560 2.556143 1.560462 2.521520 3.910542 16 C 2.476988 1.522531 2.506201 2.861136 3.304317 17 C 3.188149 3.304512 3.296973 3.179368 3.694003 18 H 3.954235 3.415458 2.196087 3.478520 4.981743 19 H 3.511789 2.274855 3.320443 3.919191 4.296709 20 H 4.255079 4.297690 4.297018 4.249264 4.669065 21 H 2.728131 3.328757 3.319478 2.717192 3.020238 22 O 3.449118 3.491075 2.487922 2.962131 4.248030 23 O 2.941476 2.462713 3.456550 3.416826 3.446716 6 7 8 9 10 6 H 0.000000 7 H 4.812973 0.000000 8 H 4.313350 2.443593 0.000000 9 C 2.223749 3.518915 3.844590 0.000000 10 H 2.555031 4.238292 4.889839 1.102797 0.000000 11 H 2.542810 4.165016 4.072520 1.104839 1.774817 12 C 3.516233 2.227933 3.285976 1.541531 2.200891 13 H 4.223093 2.571955 4.218926 2.200058 2.353617 14 H 4.164800 2.538256 3.271789 2.166774 2.910446 15 C 3.532732 2.209269 3.350753 2.954460 3.357696 16 C 2.191671 3.490900 3.871421 2.466712 2.719937 17 C 3.862891 3.855617 3.708742 4.513291 5.014365 18 H 4.348478 2.492009 4.240238 3.461558 3.602777 19 H 2.641428 4.227079 4.943289 2.861660 2.661676 20 H 4.737625 4.741401 4.690608 5.523225 5.923561 21 H 3.868631 3.858202 3.034699 4.597210 5.292080 22 O 4.340429 2.779066 3.482062 4.256872 4.731934 23 O 2.760566 4.310947 4.236427 3.785577 4.086790 11 12 13 14 15 11 H 0.000000 12 C 2.174206 0.000000 13 H 2.916634 1.100766 0.000000 14 H 2.263148 1.106350 1.781682 0.000000 15 C 3.958646 2.500675 2.732187 3.470094 0.000000 16 C 3.436196 2.899830 3.304151 3.901842 1.557282 17 C 5.338089 4.508345 5.002209 5.332491 2.345643 18 H 4.517817 2.800908 2.576262 3.788255 1.110511 19 H 3.877280 3.406616 3.503327 4.479249 2.173563 20 H 6.381730 5.520190 5.913798 6.379062 3.192135 21 H 5.244934 4.595277 5.284380 5.241817 2.869888 22 O 5.185049 3.810654 4.104813 4.648435 1.451679 23 O 4.625718 4.219320 4.685921 5.148098 2.372223 16 17 18 19 20 16 C 0.000000 17 C 2.354766 0.000000 18 H 2.317745 3.168444 0.000000 19 H 1.114649 3.086750 2.452038 0.000000 20 H 3.209148 1.096616 3.793384 3.696404 0.000000 21 H 2.862325 1.101099 3.850863 3.802281 1.864161 22 O 2.393613 1.436149 2.028461 3.043084 2.052860 23 O 1.451430 1.441291 3.174186 1.995753 2.061210 21 22 23 21 H 0.000000 22 O 2.084689 0.000000 23 O 2.084058 2.293946 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 -0.607148 0.709059 1.447701 2 6 0 -0.727690 1.297237 0.053046 3 6 0 -0.701546 -1.291248 0.129229 4 6 0 -0.585871 -0.629510 1.487869 5 1 0 -0.534820 1.370274 2.293486 6 1 0 -0.722097 2.409493 0.081461 7 1 0 -0.678275 -2.401201 0.222923 8 1 0 -0.531125 -1.242222 2.369144 9 6 0 -2.054245 0.744234 -0.548898 10 1 0 -2.187015 1.128330 -1.574082 11 1 0 -2.908648 1.111912 0.047322 12 6 0 -2.034805 -0.796874 -0.518459 13 1 0 -2.151978 -1.224534 -1.525963 14 1 0 -2.883440 -1.150552 0.096961 15 6 0 0.449421 -0.803358 -0.804729 16 6 0 0.397973 0.753034 -0.815763 17 6 0 2.309983 0.031671 0.354182 18 1 0 0.409608 -1.361971 -1.763687 19 1 0 0.456978 1.086962 -1.877579 20 1 0 3.382649 0.044306 0.126596 21 1 0 2.042053 0.058086 1.421860 22 8 0 1.751372 -1.140954 -0.258538 23 8 0 1.702340 1.151660 -0.319401 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0325484 1.1696598 1.0656535 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 388.2422668427 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\Product1PM6opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999600 0.025498 0.005210 -0.011040 Ang= 3.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110500772169 A.U. after 13 cycles NFock= 12 Conv=0.31D-08 -V/T= 0.9971 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 0.002402096 0.001408353 0.000461549 2 6 -0.008825592 0.004130699 0.008054904 3 6 -0.003426576 -0.007181899 -0.001991158 4 6 -0.002872903 0.001480589 -0.003684419 5 1 -0.000265163 0.001109173 0.000962463 6 1 -0.000007705 -0.001302778 -0.002040345 7 1 0.000010473 0.003375228 -0.000265849 8 1 0.001057530 -0.001636013 0.000395357 9 6 0.001987887 0.002860112 0.000128871 10 1 -0.000944668 -0.000473967 0.000057752 11 1 0.000429024 0.001820009 -0.000223677 12 6 0.003817975 -0.004220938 0.002888137 13 1 -0.000521088 0.000009030 0.000314467 14 1 -0.000117649 -0.001592046 -0.002566327 15 6 -0.008140431 -0.013409965 0.011534727 16 6 0.021116896 -0.003984944 -0.024309210 17 6 -0.001443374 0.002001683 0.001940391 18 1 0.004029592 0.006303585 0.002755907 19 1 -0.005878270 0.007201397 0.007013145 20 1 0.000131375 0.000751922 -0.000405755 21 1 0.000902941 -0.000328969 -0.000549723 22 8 -0.005024907 0.001717831 -0.003315759 23 8 0.001582538 -0.000038091 0.002844553 ------------------------------------------------------------------- Cartesian Forces: Max 0.024309210 RMS 0.005440503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009112752 RMS 0.001903330 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 DE= 1.13D-03 DEPred=-6.05D-03 R=-1.87D-01 Trust test=-1.87D-01 RLast= 7.07D-01 DXMaxT set to 9.86D-01 ITU= -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.55865. Iteration 1 RMS(Cart)= 0.02885109 RMS(Int)= 0.00120221 Iteration 2 RMS(Cart)= 0.00106866 RMS(Int)= 0.00047485 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00047485 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86936 0.00054 -0.00743 0.00000 -0.00733 2.86204 R2 2.53099 0.00417 0.00206 0.00000 0.00218 2.53316 R3 2.03336 0.00115 0.00066 0.00000 0.00066 2.03402 R4 2.10257 -0.00196 -0.00546 0.00000 -0.00546 2.09711 R5 2.94452 -0.00078 -0.00753 0.00000 -0.00741 2.93711 R6 2.87717 0.00911 0.04101 0.00000 0.04100 2.91817 R7 2.86415 -0.00136 0.00192 0.00000 0.00191 2.86606 R8 2.10543 -0.00313 -0.00868 0.00000 -0.00868 2.09675 R9 2.95274 -0.00355 -0.01890 0.00000 -0.01902 2.93372 R10 2.94885 -0.00126 -0.02220 0.00000 -0.02227 2.92658 R11 2.03096 0.00155 0.00185 0.00000 0.00185 2.03281 R12 2.08398 -0.00028 0.00027 0.00000 0.00027 2.08425 R13 2.08784 -0.00003 -0.00222 0.00000 -0.00222 2.08562 R14 2.91307 0.00473 0.00574 0.00000 0.00574 2.91882 R15 2.08015 -0.00020 0.00153 0.00000 0.00153 2.08168 R16 2.09070 -0.00053 -0.00385 0.00000 -0.00385 2.08685 R17 2.94284 0.00260 0.00971 0.00000 0.00931 2.95215 R18 2.09856 -0.00418 -0.00456 0.00000 -0.00456 2.09401 R19 2.74328 -0.00465 -0.00821 0.00000 -0.00829 2.73498 R20 2.10638 -0.00151 -0.00760 0.00000 -0.00760 2.09878 R21 2.74281 0.00016 -0.00722 0.00000 -0.00729 2.73552 R22 2.07230 0.00019 0.00196 0.00000 0.00196 2.07427 R23 2.08078 -0.00060 -0.00401 0.00000 -0.00401 2.07677 R24 2.71393 0.00220 0.00718 0.00000 0.00741 2.72134 R25 2.72365 -0.00118 -0.00107 0.00000 -0.00085 2.72280 A1 1.99979 0.00001 -0.00015 0.00000 -0.00005 1.99974 A2 2.08206 -0.00080 -0.01403 0.00000 -0.01359 2.06846 A3 2.20125 0.00079 0.01118 0.00000 0.01167 2.21292 A4 1.94269 0.00067 -0.00315 0.00000 -0.00309 1.93960 A5 1.85974 -0.00042 0.01945 0.00000 0.01938 1.87912 A6 1.90390 0.00001 -0.00084 0.00000 -0.00086 1.90304 A7 1.94865 0.00045 -0.01174 0.00000 -0.01180 1.93686 A8 1.94783 -0.00106 0.00518 0.00000 0.00517 1.95300 A9 1.85682 0.00035 -0.00840 0.00000 -0.00829 1.84853 A10 1.93690 0.00139 0.01163 0.00000 0.01181 1.94872 A11 1.87398 -0.00038 0.00880 0.00000 0.00867 1.88265 A12 1.92167 -0.00058 -0.01729 0.00000 -0.01742 1.90424 A13 1.94753 -0.00030 -0.00148 0.00000 -0.00143 1.94610 A14 1.92453 0.00017 0.00385 0.00000 0.00372 1.92826 A15 1.85703 -0.00040 -0.00675 0.00000 -0.00651 1.85052 A16 1.99134 0.00064 0.00321 0.00000 0.00347 1.99481 A17 2.20828 0.00003 0.00579 0.00000 0.00656 2.21484 A18 2.08292 -0.00066 -0.01061 0.00000 -0.00986 2.07305 A19 1.91560 0.00074 -0.00339 0.00000 -0.00343 1.91217 A20 1.90900 -0.00030 -0.00400 0.00000 -0.00395 1.90506 A21 1.91393 -0.00066 0.00725 0.00000 0.00754 1.92147 A22 1.86780 -0.00064 -0.00023 0.00000 -0.00026 1.86754 A23 1.94773 -0.00004 -0.01899 0.00000 -0.01916 1.92857 A24 1.90900 0.00089 0.01916 0.00000 0.01916 1.92816 A25 1.91267 0.00148 -0.00321 0.00000 -0.00313 1.90954 A26 1.92549 -0.00011 -0.00836 0.00000 -0.00824 1.91725 A27 1.89947 -0.00114 0.00231 0.00000 0.00239 1.90186 A28 1.94872 -0.00101 -0.01563 0.00000 -0.01556 1.93315 A29 1.89748 0.00136 0.02333 0.00000 0.02333 1.92081 A30 1.87893 -0.00061 0.00199 0.00000 0.00190 1.88084 A31 1.86748 0.00448 0.04345 0.00000 0.04335 1.91084 A32 1.91040 0.00051 0.05073 0.00000 0.04982 1.96022 A33 1.94293 0.00094 0.00605 0.00000 0.00614 1.94908 A34 2.08913 -0.00466 -0.08765 0.00000 -0.08680 2.00233 A35 1.83871 -0.00159 -0.01115 0.00000 -0.01078 1.82793 A36 1.81324 0.00026 -0.00789 0.00000 -0.00612 1.80712 A37 1.95801 -0.00456 -0.04662 0.00000 -0.04674 1.91127 A38 2.06649 -0.00472 -0.07654 0.00000 -0.07804 1.98846 A39 1.95100 0.00020 0.00006 0.00000 0.00018 1.95118 A40 1.88012 0.00706 0.10206 0.00000 0.10367 1.98379 A41 1.81561 0.00207 0.01285 0.00000 0.01319 1.82879 A42 1.76799 0.00144 0.02087 0.00000 0.02325 1.79125 A43 2.02525 -0.00011 0.00384 0.00000 0.00385 2.02910 A44 1.87689 0.00077 -0.00246 0.00000 -0.00249 1.87440 A45 1.88225 -0.00185 -0.00736 0.00000 -0.00733 1.87492 A46 1.91626 -0.00097 -0.00227 0.00000 -0.00236 1.91390 A47 1.90915 0.00122 0.00501 0.00000 0.00486 1.91401 A48 1.84534 0.00103 0.00306 0.00000 0.00334 1.84868 A49 1.89598 0.00084 -0.00006 0.00000 -0.00024 1.89574 A50 1.90211 -0.00212 -0.00810 0.00000 -0.00834 1.89377 D1 -3.12401 0.00025 -0.03750 0.00000 -0.03764 3.12153 D2 1.03087 -0.00043 -0.03374 0.00000 -0.03382 0.99705 D3 -0.96711 -0.00063 -0.03365 0.00000 -0.03378 -1.00089 D4 0.00384 0.00053 -0.08787 0.00000 -0.08815 -0.08432 D5 -2.12446 -0.00015 -0.08411 0.00000 -0.08433 -2.20879 D6 2.16074 -0.00035 -0.08402 0.00000 -0.08429 2.07645 D7 -0.01072 0.00002 0.01821 0.00000 0.01818 0.00746 D8 -3.11312 -0.00033 -0.05543 0.00000 -0.05494 3.11512 D9 -3.13747 -0.00027 0.07445 0.00000 0.07386 -3.06362 D10 0.04331 -0.00061 0.00080 0.00000 0.00073 0.04404 D11 -3.12626 0.00063 0.04650 0.00000 0.04647 -3.07979 D12 1.11269 0.00114 0.05101 0.00000 0.05103 1.16373 D13 -0.98072 0.00064 0.02534 0.00000 0.02524 -0.95548 D14 1.03241 -0.00019 0.04494 0.00000 0.04481 1.07722 D15 -1.01183 0.00032 0.04945 0.00000 0.04937 -0.96245 D16 -3.10524 -0.00018 0.02377 0.00000 0.02358 -3.08166 D17 -1.09654 0.00061 0.05065 0.00000 0.05067 -1.04587 D18 -3.14077 0.00113 0.05516 0.00000 0.05523 -3.08554 D19 1.04900 0.00062 0.02949 0.00000 0.02944 1.07844 D20 0.93484 -0.00011 0.00899 0.00000 0.00900 0.94383 D21 -3.14123 0.00144 0.04604 0.00000 0.04531 -3.09592 D22 -1.09698 0.00012 0.02195 0.00000 0.02200 -1.07498 D23 3.08868 0.00004 0.00789 0.00000 0.00796 3.09664 D24 -0.98738 0.00159 0.04494 0.00000 0.04427 -0.94312 D25 1.05687 0.00027 0.02085 0.00000 0.02096 1.07782 D26 -1.06504 0.00019 -0.00885 0.00000 -0.00883 -1.07387 D27 1.14208 0.00174 0.02819 0.00000 0.02748 1.16956 D28 -3.09685 0.00042 0.00411 0.00000 0.00417 -3.09268 D29 3.14150 0.00022 -0.01713 0.00000 -0.01700 3.12450 D30 -0.03623 0.00055 0.04989 0.00000 0.05009 0.01386 D31 -1.00903 0.00044 -0.00561 0.00000 -0.00562 -1.01466 D32 2.09643 0.00077 0.06141 0.00000 0.06147 2.15789 D33 1.00573 -0.00054 -0.01778 0.00000 -0.01762 0.98811 D34 -2.17199 -0.00021 0.04923 0.00000 0.04946 -2.12253 D35 0.95697 -0.00017 0.00006 0.00000 0.00004 0.95701 D36 3.10946 -0.00051 -0.02679 0.00000 -0.02686 3.08261 D37 -1.11589 -0.00200 -0.02787 0.00000 -0.02791 -1.14380 D38 3.08300 0.00112 0.01960 0.00000 0.01964 3.10264 D39 -1.04769 0.00078 -0.00726 0.00000 -0.00726 -1.05495 D40 1.01014 -0.00072 -0.00833 0.00000 -0.00831 1.00183 D41 -1.10027 0.00090 0.01922 0.00000 0.01927 -1.08100 D42 1.05222 0.00056 -0.00764 0.00000 -0.00763 1.04460 D43 3.11006 -0.00093 -0.00871 0.00000 -0.00868 3.10137 D44 -0.94233 0.00029 -0.00166 0.00000 -0.00145 -0.94378 D45 3.05263 0.00258 0.04069 0.00000 0.04116 3.09378 D46 1.05803 0.00144 0.01452 0.00000 0.01445 1.07248 D47 -3.08538 -0.00119 -0.00715 0.00000 -0.00705 -3.09242 D48 0.90958 0.00111 0.03519 0.00000 0.03556 0.94514 D49 -1.08502 -0.00004 0.00902 0.00000 0.00885 -1.07616 D50 1.08311 -0.00068 -0.00342 0.00000 -0.00345 1.07965 D51 -1.20513 0.00162 0.03892 0.00000 0.03916 -1.16597 D52 3.08347 0.00047 0.01275 0.00000 0.01245 3.09592 D53 0.01731 -0.00010 -0.01488 0.00000 -0.01493 0.00238 D54 -2.12142 -0.00031 0.00778 0.00000 0.00781 -2.11361 D55 2.09140 0.00019 0.00024 0.00000 0.00017 2.09158 D56 2.14373 0.00036 -0.02677 0.00000 -0.02682 2.11691 D57 0.00499 0.00015 -0.00411 0.00000 -0.00408 0.00092 D58 -2.06537 0.00065 -0.01165 0.00000 -0.01171 -2.07708 D59 -2.07610 0.00012 -0.02689 0.00000 -0.02688 -2.10299 D60 2.06835 -0.00009 -0.00423 0.00000 -0.00415 2.06420 D61 -0.00201 0.00041 -0.01177 0.00000 -0.01178 -0.01379 D62 -0.00580 -0.00006 0.00703 0.00000 0.00704 0.00124 D63 -2.31025 0.00400 0.06752 0.00000 0.06549 -2.24477 D64 2.10598 -0.00098 -0.00949 0.00000 -0.00936 2.09663 D65 2.17806 0.00112 0.04375 0.00000 0.04534 2.22340 D66 -0.12640 0.00519 0.10424 0.00000 0.10379 -0.02261 D67 -1.99335 0.00021 0.02723 0.00000 0.02894 -1.96440 D68 -2.07520 -0.00250 -0.01578 0.00000 -0.01576 -2.09096 D69 1.90353 0.00156 0.04471 0.00000 0.04269 1.94621 D70 0.03658 -0.00342 -0.03230 0.00000 -0.03216 0.00442 D71 -1.76536 -0.00220 -0.01793 0.00000 -0.01796 -1.78332 D72 0.25280 0.00266 0.03032 0.00000 0.03032 0.28313 D73 2.46352 -0.00340 -0.07680 0.00000 -0.07653 2.38698 D74 1.80298 -0.00104 -0.02463 0.00000 -0.02454 1.77844 D75 -0.31349 0.00306 0.02337 0.00000 0.02336 -0.29012 D76 -2.26316 -0.00570 -0.10326 0.00000 -0.10357 -2.36673 D77 -2.45749 -0.00041 -0.01184 0.00000 -0.01180 -2.46929 D78 1.60762 -0.00015 -0.01346 0.00000 -0.01334 1.59428 D79 -0.45005 -0.00167 -0.01992 0.00000 -0.01973 -0.46978 D80 2.48245 -0.00129 -0.01093 0.00000 -0.01088 2.47156 D81 -1.58374 -0.00188 -0.00782 0.00000 -0.00784 -1.59158 D82 0.47869 -0.00183 -0.00621 0.00000 -0.00628 0.47241 Item Value Threshold Converged? Maximum Force 0.009113 0.000450 NO RMS Force 0.001903 0.000300 NO Maximum Displacement 0.160433 0.001800 NO RMS Displacement 0.028810 0.001200 NO Predicted change in Energy=-1.839889D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379548 0.205036 1.630181 2 6 0 -0.453357 1.271294 0.557133 3 6 0 -0.905893 -1.138784 -0.290018 4 6 0 -0.618218 -1.040483 1.195856 5 1 0 -0.089491 0.496357 2.624937 6 1 0 -0.267410 2.279630 0.981647 7 1 0 -1.079490 -2.188473 -0.604859 8 1 0 -0.594925 -1.943682 1.779681 9 6 0 -1.864005 1.191820 -0.090515 10 1 0 -1.930145 1.914310 -0.921241 11 1 0 -2.621995 1.487299 0.655283 12 6 0 -2.135060 -0.241744 -0.597588 13 1 0 -2.336191 -0.241343 -1.680648 14 1 0 -3.021672 -0.661502 -0.090413 15 6 0 0.278520 -0.525757 -1.077269 16 6 0 0.548323 0.925611 -0.566159 17 6 0 2.305815 -0.475265 0.100343 18 1 0 0.145280 -0.613710 -2.173808 19 1 0 0.594180 1.682614 -1.377541 20 1 0 3.353608 -0.561143 -0.215253 21 1 0 2.080038 -0.792276 1.128097 22 8 0 1.512694 -1.239282 -0.827582 23 8 0 1.911854 0.898779 -0.080846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514525 0.000000 3 C 2.402094 2.594404 0.000000 4 C 1.340492 2.404051 1.516654 0.000000 5 H 1.076355 2.238021 3.440518 2.164187 0.000000 6 H 2.176491 1.109743 3.702749 3.345460 2.431485 7 H 3.348762 3.703007 1.109553 2.184771 4.315089 8 H 2.164654 3.442490 2.242369 1.075715 2.631294 9 C 2.477529 1.554249 2.527745 2.861802 3.317567 10 H 3.440308 2.186312 3.281603 3.864460 4.239572 11 H 2.761014 2.181578 3.276418 3.270631 3.357839 12 C 2.871304 2.539841 1.552460 2.480975 3.887649 13 H 3.871601 3.292537 2.187465 3.444464 4.912222 14 H 3.269886 3.278912 2.178110 2.752218 4.160703 15 C 2.880520 2.536988 1.548677 2.497234 3.858300 16 C 2.490800 1.544230 2.540222 2.886355 3.282401 17 C 3.164552 3.297295 3.302682 3.173262 3.613185 18 H 3.926336 3.371890 2.220210 3.481336 4.931056 19 H 3.489667 2.238187 3.375383 3.937961 4.230182 20 H 4.234278 4.295042 4.299140 4.242216 4.586928 21 H 2.701163 3.316988 3.323688 2.710495 2.933932 22 O 3.421583 3.476462 2.479645 2.945269 4.183219 23 O 2.942689 2.477905 3.483550 3.433945 3.389482 6 7 8 9 10 6 H 0.000000 7 H 4.810449 0.000000 8 H 4.310509 2.445559 0.000000 9 C 2.209520 3.508047 3.865174 0.000000 10 H 2.553258 4.201969 4.895089 1.102938 0.000000 11 H 2.505668 4.180740 4.140642 1.103663 1.773815 12 C 3.512752 2.214506 3.304545 1.544571 2.189819 13 H 4.209866 2.554983 4.231293 2.192131 2.321295 14 H 4.169596 2.523563 3.321195 2.185177 2.918307 15 C 3.522410 2.198179 3.306899 2.917905 3.294916 16 C 2.212350 3.514085 3.878508 2.473141 2.691916 17 C 3.871386 3.859104 3.659333 4.494774 4.969613 18 H 4.301003 2.538020 4.236367 3.411344 3.502456 19 H 2.581576 4.287601 4.952983 2.817798 2.575676 20 H 4.755453 4.738391 4.634877 5.505626 5.877443 21 H 3.868923 3.864598 2.984246 4.580079 5.254233 22 O 4.338758 2.769474 3.425794 4.225591 4.669802 23 O 2.790132 4.330573 4.221977 3.787226 4.061838 11 12 13 14 15 11 H 0.000000 12 C 2.190064 0.000000 13 H 2.920010 1.101577 0.000000 14 H 2.309362 1.104312 1.781928 0.000000 15 C 3.932826 2.477121 2.698457 3.447257 0.000000 16 C 3.443593 2.926474 3.305191 3.935750 1.562209 17 C 5.333191 4.501446 4.977436 5.334154 2.345047 18 H 4.480603 2.796923 2.557257 3.791095 1.108100 19 H 3.809764 3.429319 3.518601 4.497329 2.250934 20 H 6.376659 5.511232 5.884171 6.377292 3.193820 21 H 5.246821 4.587824 5.262666 5.246839 2.860094 22 O 5.169989 3.788679 4.066635 4.630089 1.447289 23 O 4.630771 4.236193 4.680292 5.174385 2.385360 16 17 18 19 20 16 C 0.000000 17 C 2.344239 0.000000 18 H 2.261965 3.139879 0.000000 19 H 1.110629 3.125744 2.471569 0.000000 20 H 3.194245 1.097655 3.759265 3.741631 0.000000 21 H 2.857935 1.098977 3.831155 3.822444 1.865474 22 O 2.384348 1.440072 2.018288 3.111848 2.055185 23 O 1.447573 1.440844 3.128721 2.008004 2.056232 21 22 23 21 H 0.000000 22 O 2.084796 0.000000 23 O 2.085545 2.299619 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 -0.575010 0.672974 1.471732 2 6 0 -0.715181 1.300111 0.100296 3 6 0 -0.728581 -1.294258 0.101889 4 6 0 -0.586963 -0.667459 1.475683 5 1 0 -0.417867 1.318727 2.318402 6 1 0 -0.718904 2.407932 0.165468 7 1 0 -0.715896 -2.402503 0.154235 8 1 0 -0.479064 -1.311829 2.330263 9 6 0 -2.037520 0.775189 -0.525457 10 1 0 -2.139523 1.163456 -1.552743 11 1 0 -2.892116 1.165761 0.053501 12 6 0 -2.047070 -0.769351 -0.527550 13 1 0 -2.152628 -1.157803 -1.552945 14 1 0 -2.901143 -1.143559 0.064086 15 6 0 0.413940 -0.781705 -0.809338 16 6 0 0.419251 0.780495 -0.809488 17 6 0 2.302728 -0.005695 0.343717 18 1 0 0.389608 -1.245201 -1.815551 19 1 0 0.420766 1.226146 -1.826783 20 1 0 3.374705 -0.011441 0.107754 21 1 0 2.039761 -0.001959 1.410761 22 8 0 1.714905 -1.154141 -0.296084 23 8 0 1.724938 1.145449 -0.302085 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0261180 1.1751015 1.0690724 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 388.4566686335 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 Lowest energy guess from the checkpoint file: "H:\Exercise 2 TS comp\Product1PM6opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 0.011283 0.002280 -0.004916 Ang= 1.43 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999876 -0.014219 -0.002932 0.006127 Ang= -1.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113415631562 A.U. after 10 cycles NFock= 9 Conv=0.39D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003395422 -0.000622542 -0.000983330 2 6 -0.003500124 0.003271444 0.003244539 3 6 -0.001894287 -0.004558872 0.000925281 4 6 0.000601946 0.000530390 -0.002520064 5 1 -0.002336158 -0.000074245 0.001809031 6 1 0.001412277 -0.000255979 -0.001988969 7 1 0.000185908 0.000636750 -0.000125440 8 1 -0.000765247 -0.000528436 0.001167573 9 6 0.000228879 0.001401229 -0.000660642 10 1 -0.001389794 0.000707830 0.000239285 11 1 -0.000428193 0.000254533 -0.000389868 12 6 0.001368921 -0.000171970 0.002116223 13 1 -0.001911972 -0.000287098 -0.000105192 14 1 -0.000748104 -0.000062725 -0.001488846 15 6 0.003394842 0.000137060 -0.000444576 16 6 0.005775718 -0.000343685 -0.004715237 17 6 0.000071590 0.000539314 -0.000397123 18 1 -0.000040028 0.000717025 0.001267096 19 1 -0.002478355 -0.000373593 0.002425471 20 1 -0.000163228 0.000104384 -0.000104317 21 1 0.000881516 -0.000247124 0.000216289 22 8 -0.000983193 0.000674507 -0.000059074 23 8 -0.000678337 -0.001448196 0.000571892 ------------------------------------------------------------------- Cartesian Forces: Max 0.005775718 RMS 0.001709773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003142376 RMS 0.000709561 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 6 8 ITU= 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00262 0.01125 0.01263 0.01394 0.01460 Eigenvalues --- 0.01622 0.02083 0.02367 0.02460 0.02933 Eigenvalues --- 0.03172 0.03312 0.03633 0.04102 0.04338 Eigenvalues --- 0.04630 0.05011 0.05386 0.05502 0.05644 Eigenvalues --- 0.05900 0.06418 0.06930 0.07089 0.07155 Eigenvalues --- 0.07559 0.07801 0.08031 0.08708 0.08935 Eigenvalues --- 0.09077 0.09180 0.11001 0.11742 0.14262 Eigenvalues --- 0.16642 0.17924 0.20340 0.22036 0.22949 Eigenvalues --- 0.23873 0.23962 0.24681 0.24943 0.25281 Eigenvalues --- 0.25688 0.25996 0.26888 0.27643 0.27848 Eigenvalues --- 0.28574 0.29039 0.29661 0.31958 0.33363 Eigenvalues --- 0.36649 0.37574 0.45447 0.47421 0.54783 Eigenvalues --- 0.58033 0.64528 0.67239 RFO step: Lambda=-1.06829764D-03 EMin= 2.61851620D-03 Quartic linear search produced a step of 0.00057. Iteration 1 RMS(Cart)= 0.01272173 RMS(Int)= 0.00028435 Iteration 2 RMS(Cart)= 0.00024215 RMS(Int)= 0.00011831 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00011831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86204 0.00136 0.00000 0.00163 0.00174 2.86377 R2 2.53316 0.00100 0.00000 -0.00176 -0.00167 2.53149 R3 2.03402 0.00102 0.00000 0.00182 0.00182 2.03584 R4 2.09711 -0.00076 0.00000 -0.00338 -0.00338 2.09373 R5 2.93711 0.00165 0.00000 0.00325 0.00322 2.94033 R6 2.91817 0.00288 -0.00002 0.02078 0.02077 2.93894 R7 2.86606 -0.00077 0.00000 0.00024 0.00020 2.86626 R8 2.09675 -0.00060 0.00000 -0.00320 -0.00320 2.09356 R9 2.93372 0.00178 0.00001 0.00274 0.00277 2.93649 R10 2.92658 0.00314 0.00001 0.01070 0.01067 2.93725 R11 2.03281 0.00106 0.00000 0.00345 0.00345 2.03626 R12 2.08425 0.00037 0.00000 -0.00017 -0.00017 2.08408 R13 2.08562 0.00010 0.00000 0.00124 0.00124 2.08686 R14 2.91882 0.00171 0.00000 0.00208 0.00205 2.92087 R15 2.08168 0.00045 0.00000 0.00383 0.00382 2.08550 R16 2.08685 -0.00006 0.00000 0.00022 0.00022 2.08707 R17 2.95215 0.00020 0.00000 -0.01297 -0.01303 2.93912 R18 2.09401 -0.00131 0.00000 -0.00577 -0.00577 2.08824 R19 2.73498 -0.00071 0.00000 -0.00151 -0.00151 2.73348 R20 2.09878 -0.00213 0.00000 -0.00823 -0.00822 2.09056 R21 2.73552 -0.00010 0.00000 -0.00258 -0.00258 2.73293 R22 2.07427 -0.00013 0.00000 0.00000 0.00000 2.07427 R23 2.07677 0.00009 0.00000 0.00030 0.00030 2.07707 R24 2.72134 -0.00010 0.00000 0.00092 0.00092 2.72226 R25 2.72280 -0.00058 0.00000 -0.00077 -0.00077 2.72203 A1 1.99974 0.00004 0.00000 0.00318 0.00301 2.00275 A2 2.06846 0.00080 0.00001 -0.00018 -0.00100 2.06746 A3 2.21292 -0.00079 0.00000 0.00088 0.00004 2.21296 A4 1.93960 0.00091 0.00000 0.01882 0.01856 1.95816 A5 1.87912 -0.00036 -0.00001 -0.00166 -0.00163 1.87749 A6 1.90304 -0.00055 0.00000 -0.00626 -0.00623 1.89681 A7 1.93686 0.00001 0.00001 0.01443 0.01429 1.95115 A8 1.95300 -0.00069 0.00000 -0.02512 -0.02503 1.92798 A9 1.84853 0.00066 0.00000 -0.00063 -0.00068 1.84785 A10 1.94872 0.00042 -0.00001 0.00687 0.00687 1.95558 A11 1.88265 -0.00065 0.00000 -0.00963 -0.00963 1.87302 A12 1.90424 -0.00019 0.00001 -0.00313 -0.00312 1.90112 A13 1.94610 0.00001 0.00000 0.00685 0.00684 1.95293 A14 1.92826 0.00015 0.00000 -0.00211 -0.00211 1.92614 A15 1.85052 0.00023 0.00000 0.00048 0.00048 1.85100 A16 1.99481 0.00058 0.00000 0.00417 0.00429 1.99910 A17 2.21484 -0.00081 0.00000 -0.00762 -0.00796 2.20688 A18 2.07305 0.00024 0.00001 0.00449 0.00415 2.07720 A19 1.91217 0.00078 0.00000 0.00745 0.00743 1.91960 A20 1.90506 0.00025 0.00000 0.00459 0.00456 1.90961 A21 1.92147 -0.00057 0.00000 -0.00449 -0.00445 1.91702 A22 1.86754 -0.00064 0.00000 -0.01099 -0.01098 1.85656 A23 1.92857 0.00005 0.00001 0.00813 0.00809 1.93666 A24 1.92816 0.00015 -0.00001 -0.00469 -0.00468 1.92347 A25 1.90954 0.00058 0.00000 0.00959 0.00955 1.91909 A26 1.91725 0.00041 0.00000 0.00482 0.00481 1.92205 A27 1.90186 0.00004 0.00000 0.00977 0.00957 1.91143 A28 1.93315 -0.00046 0.00001 -0.00319 -0.00324 1.92991 A29 1.92081 0.00028 -0.00001 0.01062 0.01041 1.93121 A30 1.88084 -0.00086 0.00000 -0.03183 -0.03177 1.84907 A31 1.91084 0.00015 -0.00002 0.00335 0.00328 1.91412 A32 1.96022 -0.00027 -0.00002 -0.00230 -0.00232 1.95790 A33 1.94908 0.00066 0.00000 -0.00591 -0.00587 1.94320 A34 2.00233 -0.00032 0.00004 -0.00729 -0.00725 1.99508 A35 1.82793 -0.00006 0.00001 0.00315 0.00318 1.83111 A36 1.80712 -0.00011 0.00000 0.00927 0.00928 1.81640 A37 1.91127 0.00010 0.00002 0.00416 0.00421 1.91547 A38 1.98846 -0.00175 0.00003 -0.02752 -0.02743 1.96103 A39 1.95118 0.00079 0.00000 -0.00935 -0.00937 1.94181 A40 1.98379 0.00090 -0.00005 0.01535 0.01520 1.99899 A41 1.82879 -0.00054 -0.00001 0.00273 0.00271 1.83150 A42 1.79125 0.00067 -0.00001 0.01716 0.01690 1.80815 A43 2.02910 -0.00038 0.00000 -0.00202 -0.00202 2.02708 A44 1.87440 0.00018 0.00000 -0.00169 -0.00167 1.87273 A45 1.87492 0.00002 0.00000 -0.00138 -0.00137 1.87355 A46 1.91390 0.00033 0.00000 0.00143 0.00142 1.91532 A47 1.91401 0.00044 0.00000 0.00294 0.00294 1.91695 A48 1.84868 -0.00065 0.00000 0.00085 0.00082 1.84951 A49 1.89574 0.00059 0.00000 -0.00033 -0.00038 1.89536 A50 1.89377 0.00083 0.00000 0.00151 0.00147 1.89524 D1 3.12153 0.00063 0.00002 0.02799 0.02813 -3.13353 D2 0.99705 0.00029 0.00002 -0.00029 -0.00029 0.99676 D3 -1.00089 -0.00001 0.00002 0.00450 0.00448 -0.99640 D4 -0.08432 0.00146 0.00004 0.08848 0.08858 0.00426 D5 -2.20879 0.00113 0.00004 0.06020 0.06016 -2.14863 D6 2.07645 0.00083 0.00004 0.06499 0.06493 2.14138 D7 0.00746 0.00012 -0.00001 0.00186 0.00185 0.00932 D8 3.11512 0.00061 0.00003 0.03876 0.03861 -3.12945 D9 -3.06362 -0.00087 -0.00003 -0.06449 -0.06448 -3.12810 D10 0.04404 -0.00038 0.00000 -0.02759 -0.02772 0.01632 D11 -3.07979 0.00015 -0.00002 -0.00627 -0.00632 -3.08611 D12 1.16373 0.00033 -0.00002 0.00009 0.00005 1.16377 D13 -0.95548 0.00035 -0.00001 0.00579 0.00573 -0.94975 D14 1.07722 -0.00075 -0.00002 -0.03726 -0.03732 1.03990 D15 -0.96245 -0.00057 -0.00002 -0.03089 -0.03095 -0.99341 D16 -3.08166 -0.00055 -0.00001 -0.02519 -0.02526 -3.10692 D17 -1.04587 -0.00033 -0.00002 -0.01460 -0.01460 -1.06047 D18 -3.08554 -0.00015 -0.00003 -0.00824 -0.00824 -3.09378 D19 1.07844 -0.00013 -0.00001 -0.00254 -0.00255 1.07589 D20 0.94383 -0.00024 0.00000 -0.00459 -0.00453 0.93930 D21 -3.09592 -0.00034 -0.00002 -0.00239 -0.00241 -3.09833 D22 -1.07498 -0.00010 -0.00001 -0.00501 -0.00492 -1.07991 D23 3.09664 0.00007 0.00000 -0.00209 -0.00204 3.09459 D24 -0.94312 -0.00004 -0.00002 0.00011 0.00008 -0.94304 D25 1.07782 0.00021 -0.00001 -0.00251 -0.00244 1.07539 D26 -1.07387 0.00011 0.00000 0.00068 0.00069 -1.07318 D27 1.16956 0.00000 -0.00001 0.00288 0.00281 1.17237 D28 -3.09268 0.00025 0.00000 0.00026 0.00029 -3.09239 D29 3.12450 0.00013 0.00001 -0.00361 -0.00358 3.12092 D30 0.01386 -0.00030 -0.00002 -0.03702 -0.03713 -0.02327 D31 -1.01466 -0.00003 0.00000 0.00281 0.00278 -1.01188 D32 2.15789 -0.00046 -0.00003 -0.03059 -0.03078 2.12712 D33 0.98811 -0.00020 0.00001 -0.00333 -0.00329 0.98482 D34 -2.12253 -0.00063 -0.00002 -0.03674 -0.03685 -2.15937 D35 0.95701 0.00024 0.00000 0.00080 0.00085 0.95786 D36 3.08261 0.00030 0.00001 0.00608 0.00615 3.08875 D37 -1.14380 -0.00048 0.00001 -0.02392 -0.02392 -1.16773 D38 3.10264 0.00033 -0.00001 0.00724 0.00724 3.10988 D39 -1.05495 0.00040 0.00000 0.01252 0.01254 -1.04241 D40 1.00183 -0.00039 0.00000 -0.01747 -0.01754 0.98429 D41 -1.08100 0.00066 -0.00001 0.00884 0.00884 -1.07216 D42 1.04460 0.00072 0.00000 0.01412 0.01414 1.05873 D43 3.10137 -0.00006 0.00000 -0.01588 -0.01594 3.08544 D44 -0.94378 0.00021 0.00000 0.00338 0.00336 -0.94042 D45 3.09378 0.00073 -0.00002 0.01219 0.01218 3.10596 D46 1.07248 0.00061 -0.00001 0.00584 0.00581 1.07829 D47 -3.09242 -0.00029 0.00000 -0.00174 -0.00176 -3.09419 D48 0.94514 0.00023 -0.00002 0.00707 0.00706 0.95220 D49 -1.07616 0.00011 0.00000 0.00072 0.00069 -1.07547 D50 1.07965 -0.00052 0.00000 -0.00911 -0.00911 1.07055 D51 -1.16597 0.00001 -0.00002 -0.00031 -0.00029 -1.16626 D52 3.09592 -0.00012 -0.00001 -0.00665 -0.00666 3.08926 D53 0.00238 -0.00020 0.00001 -0.00552 -0.00555 -0.00317 D54 -2.11361 -0.00080 0.00000 -0.01578 -0.01578 -2.12939 D55 2.09158 0.00038 0.00000 0.01895 0.01901 2.11058 D56 2.11691 0.00043 0.00001 0.00616 0.00613 2.12304 D57 0.00092 -0.00016 0.00000 -0.00410 -0.00410 -0.00318 D58 -2.07708 0.00101 0.00001 0.03063 0.03069 -2.04639 D59 -2.10299 -0.00023 0.00001 -0.00530 -0.00535 -2.10834 D60 2.06420 -0.00082 0.00000 -0.01556 -0.01558 2.04863 D61 -0.01379 0.00035 0.00001 0.01918 0.01921 0.00542 D62 0.00124 -0.00024 0.00000 0.00031 0.00035 0.00159 D63 -2.24477 0.00132 -0.00003 0.02178 0.02183 -2.22294 D64 2.09663 0.00044 0.00000 -0.00704 -0.00701 2.08961 D65 2.22340 -0.00074 -0.00002 -0.00576 -0.00577 2.21762 D66 -0.02261 0.00083 -0.00005 0.01570 0.01571 -0.00690 D67 -1.96440 -0.00006 -0.00001 -0.01311 -0.01314 -1.97754 D68 -2.09096 -0.00106 0.00001 0.00380 0.00381 -2.08715 D69 1.94621 0.00050 -0.00002 0.02527 0.02529 1.97151 D70 0.00442 -0.00038 0.00001 -0.00355 -0.00355 0.00087 D71 -1.78332 -0.00029 0.00001 -0.00838 -0.00834 -1.79166 D72 0.28313 0.00018 -0.00001 -0.00555 -0.00557 0.27755 D73 2.38698 -0.00025 0.00004 -0.00821 -0.00813 2.37886 D74 1.77844 0.00058 0.00001 0.01284 0.01290 1.79134 D75 -0.29012 0.00038 -0.00001 0.01108 0.01112 -0.27901 D76 -2.36673 -0.00069 0.00005 -0.01435 -0.01440 -2.38113 D77 -2.46929 0.00043 0.00001 0.01540 0.01541 -2.45388 D78 1.59428 0.00057 0.00001 0.01813 0.01814 1.61243 D79 -0.46978 0.00023 0.00001 0.01345 0.01347 -0.45631 D80 2.47156 -0.00054 0.00000 -0.01766 -0.01767 2.45389 D81 -1.59158 -0.00071 0.00000 -0.01918 -0.01919 -1.61077 D82 0.47241 -0.00045 0.00000 -0.01551 -0.01553 0.45689 Item Value Threshold Converged? Maximum Force 0.003142 0.000450 NO RMS Force 0.000710 0.000300 NO Maximum Displacement 0.094235 0.001800 NO RMS Displacement 0.012717 0.001200 NO Predicted change in Energy=-5.577173D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.375336 0.203743 1.628453 2 6 0 -0.450731 1.274506 0.558710 3 6 0 -0.901094 -1.145205 -0.291650 4 6 0 -0.613225 -1.040886 1.193883 5 1 0 -0.139358 0.501093 2.636676 6 1 0 -0.239371 2.284595 0.961963 7 1 0 -1.070762 -2.192750 -0.609801 8 1 0 -0.618719 -1.937471 1.791543 9 6 0 -1.864007 1.194502 -0.087237 10 1 0 -1.942831 1.921538 -0.912754 11 1 0 -2.625179 1.485855 0.657916 12 6 0 -2.130791 -0.242911 -0.588956 13 1 0 -2.348344 -0.241950 -1.670901 14 1 0 -3.025954 -0.666300 -0.099885 15 6 0 0.286864 -0.526254 -1.080057 16 6 0 0.555023 0.919480 -0.573157 17 6 0 2.314160 -0.477491 0.096486 18 1 0 0.148898 -0.606679 -2.173504 19 1 0 0.581562 1.687686 -1.368774 20 1 0 3.359179 -0.557724 -0.229621 21 1 0 2.101940 -0.799473 1.125754 22 8 0 1.517175 -1.243669 -0.827092 23 8 0 1.913810 0.895071 -0.078573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515443 0.000000 3 C 2.404761 2.604023 0.000000 4 C 1.339606 2.406427 1.516759 0.000000 5 H 1.077319 2.238988 3.444652 2.164233 0.000000 6 H 2.189210 1.107956 3.711192 3.354457 2.448581 7 H 3.352100 3.711027 1.107862 2.188471 4.320175 8 H 2.161165 3.444546 2.246579 1.077540 2.625001 9 C 2.478171 1.555955 2.538348 2.864033 3.297716 10 H 3.444647 2.193222 3.297862 3.870624 4.227131 11 H 2.765419 2.186947 3.285821 3.274086 3.326343 12 C 2.863219 2.538167 1.553924 2.473517 3.863166 13 H 3.870031 3.297232 2.193795 3.443243 4.897648 14 H 3.281753 3.291239 2.186586 2.763225 4.145360 15 C 2.882262 2.544080 1.554326 2.499162 3.879590 16 C 2.494982 1.555219 2.542133 2.886220 3.310626 17 C 3.169289 3.305717 3.306712 3.176677 3.664688 18 H 3.922561 3.370965 2.221231 3.479750 4.944500 19 H 3.478665 2.225205 3.373979 3.929355 4.239264 20 H 4.240150 4.300458 4.301035 4.247329 4.645052 21 H 2.719567 3.337523 3.338679 2.726727 2.999629 22 O 3.421448 3.483433 2.478794 2.943479 4.217344 23 O 2.938037 2.478135 3.483075 3.428262 3.426849 6 7 8 9 10 6 H 0.000000 7 H 4.817496 0.000000 8 H 4.319486 2.456820 0.000000 9 C 2.220037 3.517923 3.858732 0.000000 10 H 2.558936 4.216592 4.894737 1.102848 0.000000 11 H 2.534267 4.189923 4.126761 1.104320 1.767038 12 C 3.517258 2.219452 3.290087 1.545655 2.196591 13 H 4.214638 2.561985 4.225508 2.192252 2.328069 14 H 4.195277 2.532359 3.314839 2.193824 2.920756 15 C 3.513921 2.200340 3.325313 2.927958 3.315301 16 C 2.202543 3.511479 3.889942 2.482631 2.712697 17 C 3.859882 3.859877 3.688705 4.504041 4.989577 18 H 4.282683 2.539361 4.252275 3.412997 3.515210 19 H 2.542157 4.285323 4.956818 2.804705 2.575889 20 H 4.737954 4.737322 4.670383 5.511101 5.892769 21 H 3.875570 3.875488 3.023293 4.601741 5.283900 22 O 4.328374 2.765029 3.449733 4.233728 4.690151 23 O 2.765806 4.327182 4.234895 3.789675 4.077153 11 12 13 14 15 11 H 0.000000 12 C 2.188091 0.000000 13 H 2.912960 1.103601 0.000000 14 H 2.316604 1.104430 1.762760 0.000000 15 C 3.943239 2.483248 2.715556 3.457617 0.000000 16 C 3.456878 2.926602 3.314136 3.944880 1.555314 17 C 5.344810 4.503604 4.991801 5.347058 2.344474 18 H 4.482315 2.800018 2.573296 3.792511 1.105047 19 H 3.798867 3.419383 3.521239 4.490602 2.252051 20 H 6.385646 5.510717 5.895152 6.387374 3.188001 21 H 5.271362 4.600653 5.285560 5.274014 2.869626 22 O 5.178287 3.790235 4.081384 4.637048 1.446493 23 O 4.636148 4.232528 4.689806 5.180696 2.381195 16 17 18 19 20 16 C 0.000000 17 C 2.344037 0.000000 18 H 2.248379 3.139730 0.000000 19 H 1.106278 3.136379 2.469595 0.000000 20 H 3.188015 1.097656 3.753263 3.748959 0.000000 21 H 2.869504 1.099138 3.838835 3.836689 1.864440 22 O 2.381057 1.440559 2.022564 3.124362 2.054378 23 O 1.446206 1.440434 3.123924 2.016864 2.054877 21 22 23 21 H 0.000000 22 O 2.086353 0.000000 23 O 2.087409 2.300393 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 -0.578589 0.666486 1.471207 2 6 0 -0.720315 1.302630 0.103069 3 6 0 -0.722897 -1.301384 0.096602 4 6 0 -0.586305 -0.673098 1.470340 5 1 0 -0.480157 1.310617 2.329125 6 1 0 -0.700498 2.409327 0.152009 7 1 0 -0.703512 -2.408157 0.141718 8 1 0 -0.508900 -1.314224 2.332929 9 6 0 -2.042689 0.775796 -0.525239 10 1 0 -2.157376 1.170818 -1.548507 11 1 0 -2.901897 1.157632 0.053971 12 6 0 -2.043786 -0.769859 -0.525824 13 1 0 -2.162670 -1.157242 -1.552341 14 1 0 -2.904271 -1.158960 0.046830 15 6 0 0.422707 -0.777119 -0.813709 16 6 0 0.423443 0.778192 -0.810982 17 6 0 2.307532 -0.001725 0.345066 18 1 0 0.395500 -1.230257 -1.821209 19 1 0 0.403631 1.239320 -1.816378 20 1 0 3.377318 -0.002487 0.099292 21 1 0 2.056457 -0.003916 1.415141 22 8 0 1.720163 -1.150944 -0.294860 23 8 0 1.721308 1.149447 -0.292110 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0255352 1.1731193 1.0664466 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 388.2435618658 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\Product1PM6opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001493 0.000800 -0.001176 Ang= -0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113935356213 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000428779 0.003061992 -0.000035221 2 6 0.000003302 -0.000386370 -0.001264725 3 6 -0.000082692 -0.000360640 0.001044747 4 6 -0.000923280 -0.001230716 -0.001901850 5 1 -0.000289158 -0.000517448 0.000798055 6 1 -0.000223964 -0.000537133 -0.000316989 7 1 -0.000148092 0.000494577 -0.000008107 8 1 0.000262779 -0.000311925 0.000035874 9 6 0.001085001 0.000003304 0.001195387 10 1 -0.000471914 -0.000116630 -0.000003762 11 1 0.000241450 0.000171991 0.000031646 12 6 0.000022995 -0.000339397 -0.001521620 13 1 -0.000157958 -0.000115336 0.000032710 14 1 0.000440414 0.000249729 0.000453213 15 6 0.000107665 -0.002026203 0.000774242 16 6 0.001212999 0.002250729 0.001778632 17 6 0.000220725 0.000146190 -0.000684457 18 1 0.000141788 -0.000306466 -0.000223304 19 1 -0.000550946 -0.000211630 0.000193097 20 1 0.000056837 0.000054026 -0.000047470 21 1 0.000451942 0.000002172 -0.000009703 22 8 -0.000709234 0.000597234 -0.000272134 23 8 -0.000261879 -0.000572052 -0.000048264 ------------------------------------------------------------------- Cartesian Forces: Max 0.003061992 RMS 0.000792148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001781903 RMS 0.000385519 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 8 9 DE= -5.20D-04 DEPred=-5.58D-04 R= 9.32D-01 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 1.6579D+00 6.2938D-01 Trust test= 9.32D-01 RLast= 2.10D-01 DXMaxT set to 9.86D-01 ITU= 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00261 0.01115 0.01250 0.01328 0.01488 Eigenvalues --- 0.01679 0.02136 0.02362 0.02477 0.02923 Eigenvalues --- 0.03219 0.03336 0.03886 0.04161 0.04346 Eigenvalues --- 0.04631 0.04995 0.05322 0.05514 0.05609 Eigenvalues --- 0.05913 0.06375 0.06861 0.07008 0.07174 Eigenvalues --- 0.07516 0.07864 0.08119 0.08224 0.08902 Eigenvalues --- 0.09075 0.09152 0.10895 0.11775 0.14073 Eigenvalues --- 0.16680 0.18111 0.20453 0.22176 0.22964 Eigenvalues --- 0.23737 0.23961 0.24697 0.24739 0.25218 Eigenvalues --- 0.25697 0.25953 0.26892 0.27569 0.27811 Eigenvalues --- 0.28442 0.29045 0.29505 0.31996 0.33295 Eigenvalues --- 0.36553 0.37766 0.45383 0.47824 0.54986 Eigenvalues --- 0.58010 0.64911 0.67192 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-5.44709930D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.97714 0.02286 Iteration 1 RMS(Cart)= 0.00671393 RMS(Int)= 0.00003761 Iteration 2 RMS(Cart)= 0.00003979 RMS(Int)= 0.00001203 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86377 -0.00056 -0.00004 -0.00051 -0.00055 2.86322 R2 2.53149 0.00176 0.00004 0.00464 0.00467 2.53616 R3 2.03584 0.00054 -0.00004 0.00147 0.00143 2.03727 R4 2.09373 -0.00065 0.00008 -0.00148 -0.00141 2.09233 R5 2.94033 -0.00090 -0.00007 -0.00385 -0.00392 2.93641 R6 2.93894 -0.00050 -0.00047 -0.00399 -0.00448 2.93446 R7 2.86626 -0.00132 0.00000 -0.00114 -0.00114 2.86512 R8 2.09356 -0.00044 0.00007 -0.00138 -0.00130 2.09225 R9 2.93649 -0.00032 -0.00006 0.00117 0.00112 2.93761 R10 2.93725 -0.00004 -0.00024 0.00169 0.00145 2.93870 R11 2.03626 0.00028 -0.00008 0.00173 0.00165 2.03790 R12 2.08408 -0.00004 0.00000 0.00045 0.00046 2.08454 R13 2.08686 -0.00010 -0.00003 0.00019 0.00016 2.08703 R14 2.92087 0.00034 -0.00005 0.00126 0.00121 2.92208 R15 2.08550 0.00000 -0.00009 -0.00160 -0.00169 2.08381 R16 2.08707 -0.00025 -0.00001 -0.00011 -0.00011 2.08696 R17 2.93912 0.00178 0.00030 0.01262 0.01291 2.95203 R18 2.08824 0.00023 0.00013 0.00044 0.00058 2.08881 R19 2.73348 -0.00064 0.00003 -0.00509 -0.00506 2.72842 R20 2.09056 -0.00030 0.00019 -0.00182 -0.00163 2.08893 R21 2.73293 -0.00009 0.00006 -0.00285 -0.00279 2.73014 R22 2.07427 0.00006 0.00000 0.00046 0.00046 2.07473 R23 2.07707 -0.00010 -0.00001 0.00009 0.00009 2.07716 R24 2.72226 -0.00001 -0.00002 -0.00094 -0.00096 2.72130 R25 2.72203 -0.00019 0.00002 -0.00180 -0.00178 2.72025 A1 2.00275 -0.00033 -0.00007 -0.00241 -0.00249 2.00025 A2 2.06746 0.00092 0.00002 0.01267 0.01271 2.08017 A3 2.21296 -0.00060 0.00000 -0.01023 -0.01021 2.20275 A4 1.95816 0.00001 -0.00042 0.00132 0.00089 1.95905 A5 1.87749 -0.00051 0.00004 -0.00742 -0.00740 1.87009 A6 1.89681 0.00056 0.00014 0.00496 0.00512 1.90193 A7 1.95115 0.00001 -0.00033 -0.00014 -0.00045 1.95069 A8 1.92798 -0.00015 0.00057 -0.00321 -0.00263 1.92534 A9 1.84785 0.00008 0.00002 0.00474 0.00475 1.85260 A10 1.95558 0.00003 -0.00016 0.00239 0.00223 1.95781 A11 1.87302 -0.00031 0.00022 -0.00087 -0.00064 1.87237 A12 1.90112 0.00037 0.00007 -0.00175 -0.00168 1.89944 A13 1.95293 0.00001 -0.00016 -0.00176 -0.00192 1.95102 A14 1.92614 0.00000 0.00005 0.00091 0.00096 1.92710 A15 1.85100 -0.00011 -0.00001 0.00093 0.00092 1.85192 A16 1.99910 0.00024 -0.00010 0.00292 0.00282 2.00191 A17 2.20688 -0.00004 0.00018 -0.00194 -0.00175 2.20513 A18 2.07720 -0.00021 -0.00009 -0.00100 -0.00108 2.07612 A19 1.91960 0.00020 -0.00017 0.00570 0.00553 1.92513 A20 1.90961 -0.00033 -0.00010 -0.00171 -0.00180 1.90781 A21 1.91702 0.00038 0.00010 0.00230 0.00238 1.91940 A22 1.85656 -0.00003 0.00025 -0.00409 -0.00384 1.85272 A23 1.93666 -0.00039 -0.00019 -0.00298 -0.00317 1.93349 A24 1.92347 0.00015 0.00011 0.00062 0.00073 1.92420 A25 1.91909 -0.00008 -0.00022 -0.00052 -0.00078 1.91832 A26 1.92205 0.00022 -0.00011 0.00516 0.00506 1.92711 A27 1.91143 -0.00020 -0.00022 -0.00496 -0.00520 1.90622 A28 1.92991 0.00008 0.00007 0.00413 0.00419 1.93410 A29 1.93121 -0.00013 -0.00024 -0.00714 -0.00738 1.92383 A30 1.84907 0.00011 0.00073 0.00340 0.00414 1.85321 A31 1.91412 -0.00012 -0.00007 -0.00240 -0.00248 1.91164 A32 1.95790 -0.00037 0.00005 -0.00068 -0.00062 1.95728 A33 1.94320 0.00095 0.00013 0.00476 0.00490 1.94811 A34 1.99508 0.00031 0.00017 0.00436 0.00453 1.99961 A35 1.83111 -0.00030 -0.00007 -0.00039 -0.00047 1.83064 A36 1.81640 -0.00041 -0.00021 -0.00546 -0.00567 1.81073 A37 1.91547 -0.00018 -0.00010 0.00000 -0.00012 1.91536 A38 1.96103 -0.00046 0.00063 -0.00244 -0.00181 1.95922 A39 1.94181 0.00106 0.00021 0.00327 0.00349 1.94530 A40 1.99899 0.00018 -0.00035 0.00021 -0.00013 1.99885 A41 1.83150 -0.00043 -0.00006 -0.00366 -0.00371 1.82779 A42 1.80815 -0.00009 -0.00039 0.00292 0.00253 1.81068 A43 2.02708 -0.00019 0.00005 -0.00001 0.00003 2.02711 A44 1.87273 0.00013 0.00004 -0.00021 -0.00018 1.87255 A45 1.87355 0.00003 0.00003 -0.00099 -0.00095 1.87260 A46 1.91532 0.00012 -0.00003 0.00026 0.00022 1.91554 A47 1.91695 0.00002 -0.00007 -0.00019 -0.00026 1.91669 A48 1.84951 -0.00011 -0.00002 0.00127 0.00125 1.85075 A49 1.89536 0.00056 0.00001 0.00244 0.00244 1.89780 A50 1.89524 0.00046 -0.00003 0.00335 0.00330 1.89854 D1 -3.13353 -0.00001 -0.00064 0.00467 0.00400 -3.12953 D2 0.99676 0.00033 0.00001 0.00915 0.00912 1.00588 D3 -0.99640 0.00021 -0.00010 0.00495 0.00484 -0.99157 D4 0.00426 -0.00008 -0.00202 0.01394 0.01195 0.01621 D5 -2.14863 0.00026 -0.00138 0.01843 0.01707 -2.13156 D6 2.14138 0.00014 -0.00148 0.01422 0.01279 2.15418 D7 0.00932 -0.00023 -0.00004 -0.00665 -0.00670 0.00261 D8 -3.12945 -0.00021 -0.00088 -0.00193 -0.00283 -3.13228 D9 -3.12810 -0.00017 0.00147 -0.01689 -0.01537 3.13972 D10 0.01632 -0.00014 0.00063 -0.01217 -0.01149 0.00483 D11 -3.08611 -0.00029 0.00014 -0.01440 -0.01425 -3.10036 D12 1.16377 -0.00018 0.00000 -0.01174 -0.01173 1.15204 D13 -0.94975 -0.00040 -0.00013 -0.01286 -0.01298 -0.96273 D14 1.03990 0.00004 0.00085 -0.01085 -0.01000 1.02990 D15 -0.99341 0.00015 0.00071 -0.00819 -0.00748 -1.00089 D16 -3.10692 -0.00007 0.00058 -0.00931 -0.00874 -3.11566 D17 -1.06047 0.00016 0.00033 -0.00986 -0.00954 -1.07001 D18 -3.09378 0.00027 0.00019 -0.00720 -0.00702 -3.10080 D19 1.07589 0.00005 0.00006 -0.00833 -0.00827 1.06762 D20 0.93930 -0.00012 0.00010 -0.00409 -0.00399 0.93531 D21 -3.09833 -0.00039 0.00006 -0.00575 -0.00569 -3.10402 D22 -1.07991 -0.00011 0.00011 -0.00153 -0.00141 -1.08132 D23 3.09459 0.00018 0.00005 -0.00120 -0.00115 3.09344 D24 -0.94304 -0.00009 0.00000 -0.00285 -0.00285 -0.94589 D25 1.07539 0.00019 0.00006 0.00136 0.00142 1.07681 D26 -1.07318 0.00015 -0.00002 -0.00027 -0.00029 -1.07347 D27 1.17237 -0.00011 -0.00006 -0.00192 -0.00199 1.17038 D28 -3.09239 0.00017 -0.00001 0.00229 0.00228 -3.09010 D29 3.12092 0.00022 0.00008 0.00676 0.00685 3.12777 D30 -0.02327 0.00020 0.00085 0.00242 0.00328 -0.01999 D31 -1.01188 0.00004 -0.00006 0.00547 0.00542 -1.00645 D32 2.12712 0.00002 0.00070 0.00113 0.00185 2.12897 D33 0.98482 -0.00006 0.00008 0.00524 0.00533 0.99015 D34 -2.15937 -0.00008 0.00084 0.00090 0.00176 -2.15762 D35 0.95786 0.00006 -0.00002 -0.00902 -0.00903 0.94883 D36 3.08875 0.00026 -0.00014 -0.00080 -0.00094 3.08782 D37 -1.16773 0.00040 0.00055 0.00339 0.00393 -1.16379 D38 3.10988 -0.00010 -0.00017 -0.00775 -0.00790 3.10198 D39 -1.04241 0.00010 -0.00029 0.00047 0.00019 -1.04222 D40 0.98429 0.00024 0.00040 0.00466 0.00506 0.98935 D41 -1.07216 -0.00016 -0.00020 -0.00706 -0.00724 -1.07940 D42 1.05873 0.00004 -0.00032 0.00116 0.00085 1.05958 D43 3.08544 0.00018 0.00036 0.00535 0.00572 3.09116 D44 -0.94042 0.00021 -0.00008 -0.00292 -0.00299 -0.94341 D45 3.10596 0.00019 -0.00028 -0.00627 -0.00654 3.09942 D46 1.07829 0.00033 -0.00013 -0.00206 -0.00220 1.07609 D47 -3.09419 -0.00008 0.00004 -0.00533 -0.00528 -3.09947 D48 0.95220 -0.00011 -0.00016 -0.00868 -0.00883 0.94336 D49 -1.07547 0.00003 -0.00002 -0.00448 -0.00449 -1.07996 D50 1.07055 -0.00003 0.00021 -0.00428 -0.00407 1.06648 D51 -1.16626 -0.00006 0.00001 -0.00763 -0.00762 -1.17388 D52 3.08926 0.00009 0.00015 -0.00343 -0.00328 3.08598 D53 -0.00317 0.00018 0.00013 0.01191 0.01205 0.00887 D54 -2.12939 -0.00010 0.00036 0.00305 0.00342 -2.12598 D55 2.11058 -0.00020 -0.00043 0.00071 0.00030 2.11088 D56 2.12304 0.00044 -0.00014 0.01866 0.01852 2.14155 D57 -0.00318 0.00015 0.00009 0.00980 0.00989 0.00671 D58 -2.04639 0.00005 -0.00070 0.00746 0.00677 -2.03962 D59 -2.10834 0.00025 0.00012 0.01217 0.01229 -2.09605 D60 2.04863 -0.00003 0.00036 0.00331 0.00366 2.05229 D61 0.00542 -0.00014 -0.00044 0.00097 0.00054 0.00596 D62 0.00159 -0.00005 -0.00001 0.00506 0.00505 0.00664 D63 -2.22294 0.00058 -0.00050 0.00822 0.00772 -2.21522 D64 2.08961 0.00086 0.00016 0.00684 0.00700 2.09661 D65 2.21762 -0.00042 0.00013 0.00557 0.00571 2.22333 D66 -0.00690 0.00022 -0.00036 0.00873 0.00838 0.00147 D67 -1.97754 0.00049 0.00030 0.00736 0.00766 -1.96988 D68 -2.08715 -0.00094 -0.00009 0.00089 0.00080 -2.08635 D69 1.97151 -0.00031 -0.00058 0.00405 0.00347 1.97498 D70 0.00087 -0.00003 0.00008 0.00268 0.00276 0.00362 D71 -1.79166 -0.00033 0.00019 -0.00505 -0.00485 -1.79651 D72 0.27755 -0.00016 0.00013 -0.00568 -0.00555 0.27200 D73 2.37886 -0.00013 0.00019 -0.00343 -0.00324 2.37562 D74 1.79134 0.00028 -0.00029 0.00059 0.00027 1.79161 D75 -0.27901 0.00020 -0.00025 0.00106 0.00081 -0.27820 D76 -2.38113 0.00023 0.00033 0.00111 0.00144 -2.37969 D77 -2.45388 0.00022 -0.00035 0.00682 0.00647 -2.44741 D78 1.61243 0.00029 -0.00041 0.00682 0.00641 1.61883 D79 -0.45631 0.00027 -0.00031 0.00620 0.00590 -0.45041 D80 2.45389 -0.00021 0.00040 -0.00413 -0.00372 2.45017 D81 -1.61077 -0.00042 0.00044 -0.00495 -0.00451 -1.61528 D82 0.45689 -0.00033 0.00035 -0.00403 -0.00368 0.45321 Item Value Threshold Converged? Maximum Force 0.001782 0.000450 NO RMS Force 0.000386 0.000300 NO Maximum Displacement 0.040561 0.001800 NO RMS Displacement 0.006715 0.001200 NO Predicted change in Energy=-8.439728D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.381206 0.207915 1.629136 2 6 0 -0.448294 1.275585 0.556169 3 6 0 -0.902594 -1.146560 -0.292862 4 6 0 -0.616938 -1.038974 1.192247 5 1 0 -0.160821 0.495991 2.644364 6 1 0 -0.236044 2.285902 0.956327 7 1 0 -1.076854 -2.192879 -0.610158 8 1 0 -0.624926 -1.935401 1.791685 9 6 0 -1.862211 1.194380 -0.083195 10 1 0 -1.953552 1.925389 -0.904223 11 1 0 -2.619683 1.479895 0.668092 12 6 0 -2.129339 -0.240484 -0.593926 13 1 0 -2.349166 -0.237234 -1.674494 14 1 0 -3.022471 -0.661706 -0.099436 15 6 0 0.290419 -0.532804 -1.079207 16 6 0 0.557154 0.920695 -0.572757 17 6 0 2.319224 -0.475665 0.093289 18 1 0 0.158094 -0.621345 -2.173032 19 1 0 0.580174 1.687082 -1.369036 20 1 0 3.362693 -0.553593 -0.239091 21 1 0 2.114241 -0.795709 1.124676 22 8 0 1.519374 -1.246140 -0.823422 23 8 0 1.915636 0.894964 -0.081728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515150 0.000000 3 C 2.408427 2.606535 0.000000 4 C 1.342077 2.406287 1.516154 0.000000 5 H 1.078075 2.247436 3.446084 2.161667 0.000000 6 H 2.189012 1.107211 3.713025 3.354927 2.461486 7 H 3.355917 3.712904 1.107172 2.188992 4.319845 8 H 2.163244 3.445016 2.246043 1.078412 2.618038 9 C 2.469528 1.553880 2.538666 2.857504 3.289689 10 H 3.440915 2.195630 3.303807 3.869001 4.224871 11 H 2.748148 2.183850 3.281781 3.260433 3.304500 12 C 2.863396 2.539113 1.554515 2.472925 3.860568 13 H 3.871045 3.298150 2.197351 3.444068 4.896836 14 H 3.274215 3.287750 2.183202 2.756331 4.130102 15 C 2.887017 2.547631 1.555094 2.497802 3.889347 16 C 2.497380 1.552850 2.546124 2.886873 3.323512 17 C 3.180947 3.307610 3.313506 3.185290 3.688187 18 H 3.928740 3.378548 2.221700 3.478534 4.955548 19 H 3.478681 2.221146 3.374356 3.927420 4.251488 20 H 4.252875 4.301390 4.306644 4.256970 4.672376 21 H 2.736603 3.343657 3.351687 2.742824 3.025534 22 O 3.426590 3.483402 2.481399 2.944431 4.228903 23 O 2.945263 2.477892 3.486376 3.431772 3.449990 6 7 8 9 10 6 H 0.000000 7 H 4.818747 0.000000 8 H 4.320701 2.457516 0.000000 9 C 2.217306 3.516817 3.852477 0.000000 10 H 2.557626 4.220806 4.892736 1.103089 0.000000 11 H 2.532678 4.183720 4.111662 1.104406 1.764758 12 C 3.517169 2.218071 3.290463 1.546298 2.195037 13 H 4.213397 2.564398 4.227431 2.195194 2.329542 14 H 4.191325 2.527994 3.308604 2.188955 2.912616 15 C 3.516485 2.201203 3.323727 2.934114 3.332977 16 C 2.197965 3.516494 3.891681 2.483526 2.724504 17 C 3.860114 3.870014 3.699107 4.506062 5.001670 18 H 4.289559 2.537202 4.249570 3.427231 3.543272 19 H 2.536160 4.286694 4.956290 2.803817 2.587008 20 H 4.737370 4.747055 4.683434 5.511746 5.903407 21 H 3.879241 3.891635 3.040861 4.607774 5.297900 22 O 4.327161 2.771678 3.451360 4.235469 4.703864 23 O 2.764415 4.332322 4.239705 3.789694 4.087651 11 12 13 14 15 11 H 0.000000 12 C 2.189253 0.000000 13 H 2.917091 1.102706 0.000000 14 H 2.310366 1.104370 1.764744 0.000000 15 C 3.946226 2.485192 2.721973 3.457138 0.000000 16 C 3.456111 2.926778 3.316824 3.942301 1.562146 17 C 5.342978 4.507470 4.997576 5.348407 2.343942 18 H 4.494801 2.805527 2.585040 3.797028 1.105352 19 H 3.798934 3.414348 3.518143 4.484166 2.257399 20 H 6.383328 5.512383 5.897949 6.387606 3.185137 21 H 5.272275 4.611924 5.298042 5.282255 2.872725 22 O 5.175681 3.791718 4.087520 4.636170 1.443817 23 O 4.633950 4.232424 4.691195 5.177686 2.382187 16 17 18 19 20 16 C 0.000000 17 C 2.344852 0.000000 18 H 2.257879 3.134951 0.000000 19 H 1.105414 3.136904 2.480604 0.000000 20 H 3.186834 1.097897 3.743551 3.746974 0.000000 21 H 2.872602 1.099183 3.838202 3.838777 1.864702 22 O 2.384088 1.440052 2.016160 3.127872 2.053993 23 O 1.444730 1.439492 3.124372 2.016946 2.053547 21 22 23 21 H 0.000000 22 O 2.086106 0.000000 23 O 2.086440 2.300318 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 -0.588877 0.671096 1.468693 2 6 0 -0.719700 1.302786 0.097733 3 6 0 -0.723942 -1.303746 0.096731 4 6 0 -0.592913 -0.670975 1.468284 5 1 0 -0.507043 1.307431 2.335080 6 1 0 -0.699681 2.408921 0.142246 7 1 0 -0.708588 -2.409817 0.143619 8 1 0 -0.519208 -1.310578 2.333413 9 6 0 -2.041595 0.775020 -0.525644 10 1 0 -2.168074 1.171560 -1.547193 11 1 0 -2.898151 1.154202 0.059374 12 6 0 -2.041441 -0.771259 -0.533482 13 1 0 -2.160908 -1.157940 -1.559234 14 1 0 -2.901473 -1.156101 0.042603 15 6 0 0.428471 -0.783138 -0.808382 16 6 0 0.425498 0.779003 -0.810847 17 6 0 2.311221 0.001977 0.346135 18 1 0 0.410220 -1.244357 -1.812746 19 1 0 0.404009 1.236236 -1.817036 20 1 0 3.380137 0.001520 0.095542 21 1 0 2.064874 0.004790 1.417354 22 8 0 1.723071 -1.150805 -0.285470 23 8 0 1.722373 1.149500 -0.293074 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0252170 1.1718554 1.0643285 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 388.1319811181 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\Product1PM6opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000957 0.001156 -0.000297 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114001630755 A.U. after 11 cycles NFock= 10 Conv=0.78D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000577888 -0.000835205 -0.000672924 2 6 -0.000027404 -0.000456867 0.000315642 3 6 0.000923341 0.000693021 0.000527471 4 6 -0.000682776 0.000620755 -0.000610046 5 1 0.000075858 0.000246165 -0.000110592 6 1 -0.000118048 -0.000036612 0.000098225 7 1 -0.000025143 0.000195970 -0.000000946 8 1 0.000259520 0.000131579 -0.000148733 9 6 -0.000090931 0.000431415 -0.000534852 10 1 -0.000009342 -0.000045363 0.000063734 11 1 0.000048079 0.000031235 0.000082871 12 6 0.000297218 -0.000292989 0.000216294 13 1 0.000104050 -0.000077856 -0.000008952 14 1 -0.000061922 -0.000067361 -0.000006124 15 6 -0.000857440 0.000857773 0.001111351 16 6 0.000536603 -0.001683595 -0.000060761 17 6 0.000365672 -0.000113156 -0.000257464 18 1 -0.000250508 0.000461882 -0.000035674 19 1 -0.000376094 -0.000213907 -0.000212271 20 1 0.000048872 -0.000007530 0.000013703 21 1 0.000359704 -0.000035277 -0.000013586 22 8 0.000007744 -0.000123691 0.000151875 23 8 0.000050835 0.000319614 0.000091758 ------------------------------------------------------------------- Cartesian Forces: Max 0.001683595 RMS 0.000424953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001311507 RMS 0.000240865 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 8 9 10 DE= -6.63D-05 DEPred=-8.44D-05 R= 7.85D-01 TightC=F SS= 1.41D+00 RLast= 7.22D-02 DXNew= 1.6579D+00 2.1674D-01 Trust test= 7.85D-01 RLast= 7.22D-02 DXMaxT set to 9.86D-01 ITU= 1 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00267 0.01006 0.01156 0.01275 0.01578 Eigenvalues --- 0.01703 0.02149 0.02359 0.02551 0.02941 Eigenvalues --- 0.03246 0.03307 0.03877 0.04119 0.04289 Eigenvalues --- 0.04640 0.04973 0.05354 0.05529 0.05644 Eigenvalues --- 0.05906 0.06352 0.06860 0.06997 0.07227 Eigenvalues --- 0.07542 0.07875 0.08081 0.08702 0.08884 Eigenvalues --- 0.09072 0.09234 0.10857 0.13513 0.13956 Eigenvalues --- 0.16659 0.18281 0.20951 0.22167 0.22874 Eigenvalues --- 0.23512 0.23960 0.24663 0.24772 0.25383 Eigenvalues --- 0.25699 0.25923 0.26890 0.27392 0.27812 Eigenvalues --- 0.28337 0.29100 0.29382 0.32007 0.33440 Eigenvalues --- 0.36482 0.37909 0.45632 0.48001 0.54977 Eigenvalues --- 0.59477 0.62694 0.67895 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-1.78631649D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.82864 0.20251 -0.03115 Iteration 1 RMS(Cart)= 0.00326282 RMS(Int)= 0.00000921 Iteration 2 RMS(Cart)= 0.00000994 RMS(Int)= 0.00000526 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86322 -0.00057 0.00015 -0.00056 -0.00041 2.86281 R2 2.53616 -0.00076 -0.00085 -0.00029 -0.00114 2.53502 R3 2.03727 -0.00002 -0.00019 0.00076 0.00057 2.03784 R4 2.09233 -0.00002 0.00014 -0.00092 -0.00078 2.09154 R5 2.93641 -0.00008 0.00077 -0.00020 0.00057 2.93698 R6 2.93446 0.00016 0.00141 -0.00108 0.00033 2.93479 R7 2.86512 -0.00099 0.00020 -0.00199 -0.00178 2.86333 R8 2.09225 -0.00018 0.00012 -0.00079 -0.00067 2.09158 R9 2.93761 -0.00049 -0.00011 0.00023 0.00012 2.93773 R10 2.93870 -0.00082 0.00008 -0.00314 -0.00305 2.93565 R11 2.03790 -0.00019 -0.00017 0.00039 0.00022 2.03812 R12 2.08454 -0.00008 -0.00008 -0.00054 -0.00062 2.08391 R13 2.08703 0.00003 0.00001 0.00011 0.00012 2.08714 R14 2.92208 -0.00029 -0.00014 0.00164 0.00149 2.92357 R15 2.08381 -0.00001 0.00041 -0.00038 0.00003 2.08384 R16 2.08696 0.00007 0.00003 0.00004 0.00007 2.08703 R17 2.95203 -0.00131 -0.00262 -0.00501 -0.00763 2.94439 R18 2.08881 0.00003 -0.00028 0.00103 0.00075 2.08956 R19 2.72842 0.00050 0.00082 0.00044 0.00126 2.72968 R20 2.08893 0.00000 0.00002 -0.00036 -0.00033 2.08860 R21 2.73014 0.00042 0.00040 -0.00085 -0.00045 2.72969 R22 2.07473 0.00004 -0.00008 0.00018 0.00010 2.07483 R23 2.07716 -0.00007 -0.00001 0.00003 0.00003 2.07718 R24 2.72130 -0.00005 0.00019 -0.00025 -0.00006 2.72125 R25 2.72025 0.00005 0.00028 0.00044 0.00072 2.72097 A1 2.00025 0.00002 0.00052 -0.00014 0.00038 2.00063 A2 2.08017 -0.00029 -0.00221 0.00240 0.00016 2.08033 A3 2.20275 0.00027 0.00175 -0.00226 -0.00054 2.20221 A4 1.95905 0.00009 0.00043 0.00082 0.00124 1.96029 A5 1.87009 0.00005 0.00122 -0.00161 -0.00039 1.86970 A6 1.90193 -0.00004 -0.00107 0.00027 -0.00080 1.90114 A7 1.95069 -0.00020 0.00052 -0.00057 -0.00005 1.95064 A8 1.92534 0.00009 -0.00033 -0.00029 -0.00062 1.92473 A9 1.85260 0.00001 -0.00084 0.00140 0.00056 1.85316 A10 1.95781 0.00003 -0.00017 0.00102 0.00085 1.95866 A11 1.87237 0.00006 -0.00019 -0.00177 -0.00196 1.87042 A12 1.89944 0.00018 0.00019 0.00025 0.00044 1.89988 A13 1.95102 -0.00018 0.00054 -0.00129 -0.00075 1.95027 A14 1.92710 -0.00003 -0.00023 0.00039 0.00016 1.92726 A15 1.85192 -0.00004 -0.00014 0.00139 0.00125 1.85317 A16 2.00191 0.00001 -0.00035 -0.00004 -0.00039 2.00153 A17 2.20513 -0.00001 0.00005 -0.00106 -0.00103 2.20411 A18 2.07612 0.00000 0.00032 0.00113 0.00143 2.07755 A19 1.92513 0.00012 -0.00072 0.00254 0.00182 1.92695 A20 1.90781 0.00004 0.00045 -0.00184 -0.00139 1.90642 A21 1.91940 -0.00035 -0.00055 -0.00043 -0.00098 1.91843 A22 1.85272 -0.00005 0.00032 -0.00040 -0.00008 1.85264 A23 1.93349 0.00014 0.00080 0.00016 0.00095 1.93444 A24 1.92420 0.00011 -0.00027 -0.00004 -0.00032 1.92388 A25 1.91832 0.00004 0.00043 -0.00081 -0.00038 1.91793 A26 1.92711 -0.00010 -0.00072 0.00005 -0.00067 1.92644 A27 1.90622 -0.00001 0.00119 -0.00093 0.00027 1.90649 A28 1.93410 -0.00001 -0.00082 0.00279 0.00197 1.93607 A29 1.92383 0.00007 0.00159 -0.00304 -0.00145 1.92238 A30 1.85321 0.00001 -0.00170 0.00196 0.00025 1.85346 A31 1.91164 0.00028 0.00053 0.00210 0.00263 1.91427 A32 1.95728 -0.00018 0.00003 0.00251 0.00255 1.95982 A33 1.94811 0.00017 -0.00102 -0.00119 -0.00221 1.94590 A34 1.99961 -0.00015 -0.00100 -0.00559 -0.00659 1.99302 A35 1.83064 -0.00012 0.00018 0.00037 0.00055 1.83119 A36 1.81073 0.00000 0.00126 0.00153 0.00279 1.81351 A37 1.91536 -0.00021 0.00015 -0.00043 -0.00028 1.91508 A38 1.95922 -0.00011 -0.00054 0.00067 0.00012 1.95934 A39 1.94530 0.00037 -0.00089 -0.00064 -0.00153 1.94378 A40 1.99885 -0.00003 0.00050 -0.00484 -0.00434 1.99451 A41 1.82779 0.00017 0.00072 0.00258 0.00330 1.83108 A42 1.81068 -0.00014 0.00009 0.00299 0.00309 1.81377 A43 2.02711 -0.00020 -0.00007 -0.00033 -0.00040 2.02671 A44 1.87255 0.00021 -0.00002 0.00070 0.00068 1.87324 A45 1.87260 0.00017 0.00012 -0.00011 0.00002 1.87262 A46 1.91554 0.00018 0.00001 -0.00057 -0.00056 1.91498 A47 1.91669 0.00017 0.00014 -0.00100 -0.00086 1.91583 A48 1.85075 -0.00058 -0.00019 0.00154 0.00133 1.85209 A49 1.89780 0.00039 -0.00043 0.00062 0.00018 1.89799 A50 1.89854 0.00022 -0.00052 -0.00026 -0.00080 1.89775 D1 -3.12953 0.00000 0.00019 0.00135 0.00154 -3.12799 D2 1.00588 0.00016 -0.00157 0.00265 0.00108 1.00697 D3 -0.99157 0.00015 -0.00069 0.00172 0.00103 -0.99054 D4 0.01621 -0.00012 0.00071 0.00167 0.00239 0.01860 D5 -2.13156 0.00004 -0.00105 0.00298 0.00193 -2.12963 D6 2.15418 0.00003 -0.00017 0.00204 0.00187 2.15605 D7 0.00261 -0.00001 0.00121 -0.00136 -0.00015 0.00246 D8 -3.13228 -0.00017 0.00169 -0.00682 -0.00513 -3.13741 D9 3.13972 0.00011 0.00062 -0.00170 -0.00107 3.13865 D10 0.00483 -0.00004 0.00111 -0.00716 -0.00605 -0.00122 D11 -3.10036 0.00005 0.00225 -0.00156 0.00068 -3.09968 D12 1.15204 0.00002 0.00201 -0.00146 0.00055 1.15259 D13 -0.96273 0.00008 0.00240 0.00003 0.00244 -0.96030 D14 1.02990 0.00003 0.00055 -0.00113 -0.00057 1.02932 D15 -1.00089 0.00000 0.00032 -0.00102 -0.00070 -1.00159 D16 -3.11566 0.00006 0.00071 0.00047 0.00118 -3.11448 D17 -1.07001 0.00003 0.00118 -0.00133 -0.00015 -1.07016 D18 -3.10080 -0.00001 0.00095 -0.00123 -0.00028 -3.10108 D19 1.06762 0.00005 0.00134 0.00027 0.00161 1.06922 D20 0.93531 -0.00004 0.00054 0.00020 0.00075 0.93606 D21 -3.10402 -0.00034 0.00090 -0.00608 -0.00518 -3.10920 D22 -1.08132 -0.00034 0.00009 -0.00231 -0.00222 -1.08354 D23 3.09344 0.00011 0.00013 0.00122 0.00136 3.09480 D24 -0.94589 -0.00019 0.00049 -0.00506 -0.00457 -0.95046 D25 1.07681 -0.00020 -0.00032 -0.00130 -0.00161 1.07520 D26 -1.07347 -0.00008 0.00007 0.00122 0.00129 -1.07218 D27 1.17038 -0.00037 0.00043 -0.00506 -0.00464 1.16574 D28 -3.09010 -0.00038 -0.00038 -0.00130 -0.00168 -3.09178 D29 3.12777 0.00003 -0.00129 0.00060 -0.00069 3.12709 D30 -0.01999 0.00017 -0.00172 0.00561 0.00389 -0.01610 D31 -1.00645 -0.00014 -0.00084 -0.00158 -0.00243 -1.00888 D32 2.12897 0.00000 -0.00128 0.00343 0.00215 2.13112 D33 0.99015 -0.00007 -0.00102 -0.00074 -0.00176 0.98839 D34 -2.15762 0.00007 -0.00145 0.00427 0.00282 -2.15480 D35 0.94883 0.00017 0.00157 0.00330 0.00487 0.95370 D36 3.08782 0.00012 0.00035 0.00629 0.00664 3.09446 D37 -1.16379 0.00007 -0.00142 0.00814 0.00672 -1.15707 D38 3.10198 0.00012 0.00158 0.00254 0.00412 3.10610 D39 -1.04222 0.00008 0.00036 0.00554 0.00589 -1.03633 D40 0.98935 0.00003 -0.00141 0.00739 0.00597 0.99533 D41 -1.07940 -0.00004 0.00152 0.00317 0.00468 -1.07472 D42 1.05958 -0.00009 0.00029 0.00616 0.00645 1.06604 D43 3.09116 -0.00014 -0.00148 0.00801 0.00653 3.09769 D44 -0.94341 0.00013 0.00062 0.00147 0.00208 -0.94133 D45 3.09942 0.00025 0.00150 0.00527 0.00677 3.10618 D46 1.07609 0.00026 0.00056 0.00252 0.00307 1.07916 D47 -3.09947 0.00000 0.00085 -0.00023 0.00062 -3.09884 D48 0.94336 0.00011 0.00173 0.00357 0.00530 0.94867 D49 -1.07996 0.00012 0.00079 0.00082 0.00161 -1.07836 D50 1.06648 0.00026 0.00041 0.00026 0.00067 1.06715 D51 -1.17388 0.00038 0.00130 0.00406 0.00535 -1.16853 D52 3.08598 0.00038 0.00036 0.00130 0.00165 3.08763 D53 0.00887 -0.00008 -0.00224 -0.00218 -0.00442 0.00446 D54 -2.12598 0.00002 -0.00108 -0.00355 -0.00463 -2.13060 D55 2.11088 -0.00003 0.00054 -0.00578 -0.00525 2.10564 D56 2.14155 -0.00007 -0.00298 0.00084 -0.00214 2.13941 D57 0.00671 0.00003 -0.00182 -0.00053 -0.00235 0.00435 D58 -2.03962 -0.00002 -0.00020 -0.00277 -0.00297 -2.04260 D59 -2.09605 0.00002 -0.00227 0.00041 -0.00186 -2.09790 D60 2.05229 0.00013 -0.00111 -0.00096 -0.00207 2.05022 D61 0.00596 0.00008 0.00051 -0.00319 -0.00269 0.00328 D62 0.00664 -0.00018 -0.00085 -0.00150 -0.00235 0.00429 D63 -2.21522 0.00018 -0.00064 0.00182 0.00118 -2.21404 D64 2.09661 0.00025 -0.00142 -0.00101 -0.00243 2.09418 D65 2.22333 -0.00030 -0.00116 -0.00074 -0.00190 2.22143 D66 0.00147 0.00005 -0.00095 0.00258 0.00163 0.00310 D67 -1.96988 0.00013 -0.00172 -0.00026 -0.00198 -1.97186 D68 -2.08635 -0.00045 -0.00002 -0.00138 -0.00141 -2.08776 D69 1.97498 -0.00009 0.00019 0.00194 0.00212 1.97710 D70 0.00362 -0.00002 -0.00058 -0.00090 -0.00149 0.00214 D71 -1.79651 -0.00034 0.00057 -0.00676 -0.00619 -1.80270 D72 0.27200 0.00001 0.00078 -0.00464 -0.00387 0.26813 D73 2.37562 -0.00021 0.00030 -0.01007 -0.00978 2.36584 D74 1.79161 0.00010 0.00035 0.00698 0.00734 1.79895 D75 -0.27820 0.00005 0.00021 0.00630 0.00651 -0.27169 D76 -2.37969 0.00007 -0.00070 0.00926 0.00856 -2.37113 D77 -2.44741 0.00018 -0.00063 0.00773 0.00710 -2.44031 D78 1.61883 0.00016 -0.00053 0.00804 0.00751 1.62634 D79 -0.45041 0.00020 -0.00059 0.00865 0.00806 -0.44235 D80 2.45017 -0.00022 0.00009 -0.00808 -0.00799 2.44218 D81 -1.61528 -0.00023 0.00018 -0.00923 -0.00905 -1.62433 D82 0.45321 -0.00026 0.00015 -0.00956 -0.00941 0.44380 Item Value Threshold Converged? Maximum Force 0.001312 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.018416 0.001800 NO RMS Displacement 0.003264 0.001200 NO Predicted change in Energy=-2.542254D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.384294 0.207600 1.628457 2 6 0 -0.448635 1.275379 0.555738 3 6 0 -0.901917 -1.145765 -0.293331 4 6 0 -0.619400 -1.038719 1.191454 5 1 0 -0.166721 0.495380 2.644698 6 1 0 -0.235567 2.285473 0.954877 7 1 0 -1.075278 -2.191396 -0.612148 8 1 0 -0.624353 -1.935102 1.791200 9 6 0 -1.862168 1.195455 -0.085370 10 1 0 -1.953540 1.925276 -0.907010 11 1 0 -2.619129 1.482405 0.665974 12 6 0 -2.130149 -0.241168 -0.593098 13 1 0 -2.353226 -0.242078 -1.673018 14 1 0 -3.021529 -0.660848 -0.094074 15 6 0 0.290179 -0.530688 -1.076837 16 6 0 0.558484 0.918502 -0.571310 17 6 0 2.321568 -0.476627 0.092668 18 1 0 0.158820 -0.611599 -2.171770 19 1 0 0.580386 1.681757 -1.370381 20 1 0 3.363632 -0.552287 -0.244792 21 1 0 2.122430 -0.798775 1.124561 22 8 0 1.517956 -1.247233 -0.820588 23 8 0 1.915359 0.894366 -0.076480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514932 0.000000 3 C 2.406823 2.605440 0.000000 4 C 1.341476 2.405898 1.515210 0.000000 5 H 1.078378 2.247582 3.444689 2.161086 0.000000 6 H 2.189380 1.106797 3.711528 3.354631 2.462654 7 H 3.354542 3.711492 1.106817 2.188486 4.318713 8 H 2.162240 3.444478 2.246189 1.078527 2.616319 9 C 2.469246 1.554183 2.539024 2.857672 3.289060 10 H 3.441154 2.196984 3.303605 3.868947 4.225157 11 H 2.746997 2.183130 3.282737 3.260539 3.302101 12 C 2.860892 2.539139 1.554577 2.470440 3.857573 13 H 3.870225 3.301136 2.196927 3.441801 4.895643 14 H 3.267465 3.284969 2.183485 2.750563 4.121609 15 C 2.884198 2.544214 1.553478 2.496111 3.887337 16 C 2.496635 1.553025 2.543863 2.885388 3.323802 17 C 3.185672 3.310284 3.314754 3.189447 3.694487 18 H 3.925275 3.371793 2.222393 3.478410 4.952751 19 H 3.478042 2.221252 3.369293 3.924726 4.252825 20 H 4.258338 4.302858 4.306910 4.261920 4.680828 21 H 2.747792 3.352021 3.358197 2.753121 3.037411 22 O 3.425334 3.482143 2.478726 2.942802 4.228834 23 O 2.943953 2.476557 3.485140 3.430667 3.449501 6 7 8 9 10 6 H 0.000000 7 H 4.816954 0.000000 8 H 4.320167 2.458679 0.000000 9 C 2.217225 3.516739 3.854100 0.000000 10 H 2.558866 4.219630 4.893832 1.102760 0.000000 11 H 2.531748 4.184960 4.113954 1.104468 1.764490 12 C 3.517041 2.217320 3.289637 1.547089 2.196181 13 H 4.216495 2.560945 4.225653 2.197331 2.333225 14 H 4.188400 2.529599 3.305213 2.188620 2.913676 15 C 3.512127 2.199627 3.321804 2.931753 3.330897 16 C 2.197357 3.513163 3.888909 2.484431 2.727004 17 C 3.861547 3.869854 3.700082 4.509014 5.004503 18 H 4.280712 2.539917 4.250900 3.420951 3.535169 19 H 2.537140 4.279890 4.952641 2.802466 2.587430 20 H 4.737755 4.746109 4.686306 5.512622 5.903318 21 H 3.886068 3.896266 3.046385 4.617132 5.306718 22 O 4.325174 2.767627 3.447331 4.234679 4.703569 23 O 2.761405 4.330448 4.236065 3.789518 4.089124 11 12 13 14 15 11 H 0.000000 12 C 2.189764 0.000000 13 H 2.918121 1.102721 0.000000 14 H 2.309358 1.104407 1.764954 0.000000 15 C 3.943857 2.485118 2.725128 3.456903 0.000000 16 C 3.456311 2.928148 3.322463 3.941903 1.558107 17 C 5.345744 4.510377 5.002636 5.349533 2.344612 18 H 4.489393 2.805139 2.587600 3.799193 1.105749 19 H 3.797813 3.413035 3.521194 4.482249 2.250622 20 H 6.384583 5.513596 5.900722 6.387862 3.184160 21 H 5.281710 4.620140 5.307339 5.288138 2.876658 22 O 5.174579 3.791120 4.089380 4.634501 1.444484 23 O 4.632344 4.233493 4.696941 5.176086 2.381744 16 17 18 19 20 16 C 0.000000 17 C 2.344295 0.000000 18 H 2.249981 3.134227 0.000000 19 H 1.105238 3.135419 2.465649 0.000000 20 H 3.184131 1.097953 3.739997 3.742240 0.000000 21 H 2.875925 1.099198 3.841431 3.841311 1.864529 22 O 2.381834 1.440022 2.019151 3.124146 2.054509 23 O 1.444490 1.439875 3.121474 2.018989 2.053930 21 22 23 21 H 0.000000 22 O 2.085691 0.000000 23 O 2.086169 2.301754 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 -0.590259 0.668534 1.468564 2 6 0 -0.719329 1.302395 0.098681 3 6 0 -0.723181 -1.303039 0.094509 4 6 0 -0.593993 -0.672934 1.466420 5 1 0 -0.510477 1.303480 2.336538 6 1 0 -0.698151 2.408081 0.143527 7 1 0 -0.707073 -2.408862 0.138550 8 1 0 -0.516801 -1.312826 2.331175 9 6 0 -2.041445 0.776233 -0.526339 10 1 0 -2.168414 1.172599 -1.547540 11 1 0 -2.897215 1.156372 0.059323 12 6 0 -2.042414 -0.770844 -0.532472 13 1 0 -2.165344 -1.160606 -1.556662 14 1 0 -2.900997 -1.152954 0.047650 15 6 0 0.427290 -0.779659 -0.808699 16 6 0 0.426872 0.778447 -0.808836 17 6 0 2.314320 0.000478 0.343564 18 1 0 0.408100 -1.232878 -1.817116 19 1 0 0.404334 1.232768 -1.816128 20 1 0 3.381774 0.000324 0.086579 21 1 0 2.074801 0.001385 1.416349 22 8 0 1.721500 -1.151160 -0.285686 23 8 0 1.722038 1.150591 -0.288639 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0273931 1.1718236 1.0641302 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 388.1723177358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\Product1PM6opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000639 -0.000058 0.000092 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114026094356 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000436046 -0.000030047 0.000015212 2 6 -0.000247643 -0.000243286 0.000122649 3 6 -0.000032404 0.000376706 0.000387073 4 6 -0.000186344 -0.000169019 -0.000199074 5 1 0.000114149 0.000264252 -0.000230089 6 1 -0.000110605 0.000107887 0.000246828 7 1 -0.000041078 -0.000078336 -0.000039709 8 1 0.000055228 0.000094134 -0.000201004 9 6 -0.000061752 -0.000061365 -0.000446833 10 1 0.000097589 -0.000061682 -0.000008824 11 1 -0.000012897 0.000019344 0.000010748 12 6 0.000232339 0.000158097 0.000130962 13 1 0.000101972 0.000114811 0.000074491 14 1 -0.000052169 -0.000128470 -0.000069203 15 6 -0.000203442 -0.000414783 0.000088928 16 6 0.000229116 0.000065436 0.000635037 17 6 0.000298736 -0.000033219 -0.000145012 18 1 -0.000226019 -0.000194973 0.000015306 19 1 -0.000113786 0.000267593 -0.000097289 20 1 0.000009681 -0.000033125 -0.000012602 21 1 0.000310116 -0.000021048 -0.000011622 22 8 0.000061257 -0.000071467 -0.000141354 23 8 0.000214002 0.000072561 -0.000124620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000635037 RMS 0.000192055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000660142 RMS 0.000177547 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 8 9 10 11 DE= -2.45D-05 DEPred=-2.54D-05 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 4.15D-02 DXNew= 1.6579D+00 1.2459D-01 Trust test= 9.62D-01 RLast= 4.15D-02 DXMaxT set to 9.86D-01 ITU= 1 1 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00265 0.00900 0.01167 0.01272 0.01508 Eigenvalues --- 0.01706 0.02151 0.02443 0.02911 0.03095 Eigenvalues --- 0.03249 0.03261 0.03959 0.04101 0.04350 Eigenvalues --- 0.04649 0.04960 0.05463 0.05581 0.05641 Eigenvalues --- 0.06108 0.06311 0.06845 0.07011 0.07307 Eigenvalues --- 0.07533 0.07911 0.08383 0.08757 0.08959 Eigenvalues --- 0.09100 0.09339 0.10567 0.12266 0.14352 Eigenvalues --- 0.16501 0.18307 0.21479 0.22061 0.22790 Eigenvalues --- 0.23859 0.23978 0.24770 0.25164 0.25371 Eigenvalues --- 0.25694 0.26325 0.26960 0.27070 0.27773 Eigenvalues --- 0.28256 0.29262 0.29278 0.32153 0.32540 Eigenvalues --- 0.36529 0.37605 0.45509 0.48245 0.54618 Eigenvalues --- 0.58318 0.60176 0.68912 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-9.72136990D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00370 0.03167 -0.02888 -0.00648 Iteration 1 RMS(Cart)= 0.00389458 RMS(Int)= 0.00001057 Iteration 2 RMS(Cart)= 0.00001378 RMS(Int)= 0.00000268 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86281 -0.00029 -0.00001 -0.00051 -0.00052 2.86228 R2 2.53502 0.00017 0.00015 -0.00017 -0.00002 2.53500 R3 2.03784 -0.00012 0.00006 0.00002 0.00009 2.03793 R4 2.09154 0.00017 -0.00007 -0.00014 -0.00021 2.09133 R5 2.93698 -0.00003 -0.00012 0.00041 0.00029 2.93727 R6 2.93479 0.00026 -0.00002 0.00020 0.00018 2.93497 R7 2.86333 -0.00031 -0.00005 -0.00182 -0.00187 2.86146 R8 2.09158 0.00009 -0.00007 -0.00005 -0.00012 2.09147 R9 2.93773 -0.00019 0.00006 -0.00067 -0.00061 2.93711 R10 2.93565 -0.00011 0.00011 -0.00074 -0.00064 2.93501 R11 2.03812 -0.00019 0.00008 -0.00033 -0.00025 2.03787 R12 2.08391 -0.00004 0.00001 -0.00059 -0.00057 2.08334 R13 2.08714 0.00002 0.00001 0.00030 0.00032 2.08746 R14 2.92357 -0.00033 0.00006 -0.00075 -0.00069 2.92289 R15 2.08384 -0.00009 -0.00003 0.00001 -0.00003 2.08381 R16 2.08703 0.00006 0.00000 0.00031 0.00031 2.08734 R17 2.94439 0.00049 0.00034 0.00127 0.00162 2.94601 R18 2.08956 0.00003 -0.00001 0.00056 0.00054 2.09011 R19 2.72968 0.00032 -0.00018 -0.00058 -0.00076 2.72892 R20 2.08860 0.00025 -0.00011 0.00062 0.00051 2.08911 R21 2.72969 0.00043 -0.00012 -0.00074 -0.00086 2.72883 R22 2.07483 0.00002 0.00002 0.00025 0.00027 2.07510 R23 2.07718 -0.00006 0.00001 -0.00035 -0.00035 2.07684 R24 2.72125 0.00009 -0.00003 -0.00034 -0.00037 2.72088 R25 2.72097 0.00013 -0.00007 0.00041 0.00035 2.72132 A1 2.00063 0.00004 -0.00007 0.00072 0.00064 2.00128 A2 2.08033 -0.00035 0.00044 -0.00301 -0.00257 2.07776 A3 2.20221 0.00031 -0.00036 0.00229 0.00192 2.20413 A4 1.96029 -0.00006 0.00016 -0.00075 -0.00060 1.95969 A5 1.86970 0.00001 -0.00027 0.00360 0.00333 1.87303 A6 1.90114 0.00020 0.00014 -0.00229 -0.00215 1.89899 A7 1.95064 0.00000 0.00008 -0.00110 -0.00103 1.94962 A8 1.92473 0.00005 -0.00026 0.00199 0.00173 1.92646 A9 1.85316 -0.00021 0.00017 -0.00151 -0.00134 1.85182 A10 1.95866 -0.00001 0.00013 0.00044 0.00057 1.95923 A11 1.87042 0.00000 -0.00009 0.00083 0.00074 1.87116 A12 1.89988 0.00030 -0.00008 -0.00043 -0.00051 1.89937 A13 1.95027 0.00002 -0.00003 -0.00106 -0.00108 1.94919 A14 1.92726 -0.00010 0.00002 0.00027 0.00030 1.92756 A15 1.85317 -0.00021 0.00004 -0.00007 -0.00004 1.85313 A16 2.00153 -0.00005 0.00013 -0.00046 -0.00034 2.00119 A17 2.20411 0.00013 -0.00012 0.00055 0.00043 2.20453 A18 2.07755 -0.00008 -0.00001 -0.00008 -0.00009 2.07746 A19 1.92695 -0.00002 0.00025 0.00238 0.00263 1.92958 A20 1.90642 0.00001 -0.00004 -0.00175 -0.00179 1.90463 A21 1.91843 -0.00003 0.00005 -0.00108 -0.00104 1.91739 A22 1.85264 0.00002 -0.00021 -0.00037 -0.00057 1.85206 A23 1.93444 0.00010 -0.00006 0.00058 0.00052 1.93497 A24 1.92388 -0.00008 -0.00001 0.00025 0.00025 1.92413 A25 1.91793 0.00015 0.00003 0.00123 0.00125 1.91919 A26 1.92644 -0.00005 0.00021 0.00058 0.00079 1.92723 A27 1.90649 -0.00006 -0.00012 -0.00095 -0.00107 1.90542 A28 1.93607 -0.00006 0.00013 -0.00112 -0.00099 1.93508 A29 1.92238 -0.00001 -0.00020 0.00154 0.00134 1.92372 A30 1.85346 0.00003 -0.00006 -0.00135 -0.00141 1.85205 A31 1.91427 -0.00006 -0.00006 -0.00018 -0.00024 1.91404 A32 1.95982 -0.00034 -0.00003 -0.00098 -0.00101 1.95881 A33 1.94590 0.00050 0.00013 0.00090 0.00103 1.94693 A34 1.99302 0.00027 0.00009 0.00139 0.00148 1.99450 A35 1.83119 -0.00015 0.00001 0.00039 0.00039 1.83157 A36 1.81351 -0.00018 -0.00013 -0.00143 -0.00156 1.81196 A37 1.91508 -0.00017 0.00002 -0.00039 -0.00037 1.91471 A38 1.95934 -0.00028 -0.00024 -0.00270 -0.00294 1.95640 A39 1.94378 0.00066 0.00006 0.00281 0.00287 1.94665 A40 1.99451 0.00022 0.00008 0.00068 0.00076 1.99527 A41 1.83108 -0.00018 -0.00010 0.00007 -0.00004 1.83105 A42 1.81377 -0.00020 0.00021 -0.00008 0.00013 1.81391 A43 2.02671 -0.00015 -0.00001 -0.00045 -0.00047 2.02625 A44 1.87324 0.00007 -0.00001 -0.00004 -0.00005 1.87319 A45 1.87262 0.00013 -0.00004 -0.00004 -0.00008 1.87254 A46 1.91498 0.00011 0.00001 -0.00009 -0.00007 1.91491 A47 1.91583 0.00005 0.00001 -0.00047 -0.00046 1.91536 A48 1.85209 -0.00022 0.00005 0.00127 0.00131 1.85340 A49 1.89799 0.00035 0.00008 0.00110 0.00117 1.89916 A50 1.89775 0.00030 0.00012 0.00125 0.00136 1.89911 D1 -3.12799 -0.00007 0.00033 -0.00206 -0.00173 -3.12972 D2 1.00697 -0.00004 0.00032 -0.00268 -0.00237 1.00460 D3 -0.99054 0.00010 0.00020 -0.00165 -0.00145 -0.99199 D4 0.01860 -0.00012 0.00101 -0.00112 -0.00012 0.01848 D5 -2.12963 -0.00009 0.00100 -0.00175 -0.00075 -2.13038 D6 2.15605 0.00005 0.00088 -0.00071 0.00017 2.15622 D7 0.00246 -0.00004 -0.00023 0.00023 0.00000 0.00246 D8 -3.13741 -0.00002 0.00013 -0.00330 -0.00317 -3.14058 D9 3.13865 0.00001 -0.00097 -0.00081 -0.00177 3.13688 D10 -0.00122 0.00003 -0.00061 -0.00433 -0.00494 -0.00616 D11 -3.09968 -0.00001 -0.00054 0.00489 0.00435 -3.09533 D12 1.15259 -0.00002 -0.00041 0.00501 0.00459 1.15718 D13 -0.96030 0.00008 -0.00041 0.00648 0.00607 -0.95423 D14 1.02932 0.00006 -0.00060 0.00408 0.00348 1.03280 D15 -1.00159 0.00004 -0.00047 0.00419 0.00372 -0.99787 D16 -3.11448 0.00015 -0.00047 0.00567 0.00520 -3.10928 D17 -1.07016 0.00013 -0.00043 0.00324 0.00280 -1.06736 D18 -3.10108 0.00011 -0.00030 0.00335 0.00305 -3.09803 D19 1.06922 0.00022 -0.00030 0.00482 0.00452 1.07374 D20 0.93606 -0.00007 -0.00017 0.00222 0.00206 0.93812 D21 -3.10920 -0.00013 -0.00024 0.00072 0.00049 -3.10872 D22 -1.08354 -0.00014 -0.00009 0.00073 0.00064 -1.08290 D23 3.09480 0.00003 -0.00005 0.00105 0.00100 3.09579 D24 -0.95046 -0.00004 -0.00012 -0.00046 -0.00057 -0.95104 D25 1.07520 -0.00004 0.00003 -0.00045 -0.00042 1.07477 D26 -1.07218 -0.00007 0.00000 -0.00008 -0.00008 -1.07226 D27 1.16574 -0.00013 -0.00007 -0.00158 -0.00165 1.16409 D28 -3.09178 -0.00014 0.00008 -0.00158 -0.00150 -3.09328 D29 3.12709 0.00008 0.00022 0.00137 0.00159 3.12867 D30 -0.01610 0.00007 -0.00011 0.00462 0.00451 -0.01159 D31 -1.00888 0.00011 0.00020 0.00090 0.00110 -1.00778 D32 2.13112 0.00009 -0.00013 0.00415 0.00402 2.13514 D33 0.98839 0.00001 0.00016 0.00103 0.00119 0.98958 D34 -2.15480 -0.00001 -0.00017 0.00428 0.00411 -2.15068 D35 0.95370 0.00001 -0.00030 0.00316 0.00287 0.95657 D36 3.09446 0.00000 0.00003 0.00296 0.00300 3.09746 D37 -1.15707 -0.00003 0.00001 0.00110 0.00111 -1.15596 D38 3.10610 0.00002 -0.00022 0.00361 0.00340 3.10950 D39 -1.03633 0.00001 0.00011 0.00341 0.00352 -1.03280 D40 0.99533 -0.00002 0.00009 0.00155 0.00164 0.99697 D41 -1.07472 -0.00023 -0.00018 0.00330 0.00312 -1.07161 D42 1.06604 -0.00024 0.00015 0.00310 0.00324 1.06928 D43 3.09769 -0.00027 0.00012 0.00124 0.00136 3.09905 D44 -0.94133 0.00012 -0.00008 0.00026 0.00018 -0.94115 D45 3.10618 0.00007 -0.00013 -0.00069 -0.00081 3.10537 D46 1.07916 0.00019 -0.00003 0.00115 0.00112 1.08028 D47 -3.09884 -0.00001 -0.00020 -0.00019 -0.00038 -3.09923 D48 0.94867 -0.00006 -0.00025 -0.00113 -0.00138 0.94729 D49 -1.07836 0.00007 -0.00015 0.00070 0.00055 -1.07780 D50 1.06715 0.00015 -0.00020 0.00098 0.00078 1.06793 D51 -1.16853 0.00011 -0.00025 0.00004 -0.00022 -1.16875 D52 3.08763 0.00023 -0.00015 0.00187 0.00171 3.08935 D53 0.00446 -0.00004 0.00037 -0.00593 -0.00556 -0.00110 D54 -2.13060 -0.00004 0.00000 -0.00675 -0.00675 -2.13735 D55 2.10564 -0.00003 0.00011 -0.00535 -0.00523 2.10041 D56 2.13941 -0.00003 0.00069 -0.00328 -0.00259 2.13681 D57 0.00435 -0.00002 0.00031 -0.00410 -0.00378 0.00057 D58 -2.04260 -0.00002 0.00043 -0.00270 -0.00227 -2.04486 D59 -2.09790 0.00001 0.00039 -0.00322 -0.00283 -2.10073 D60 2.05022 0.00001 0.00002 -0.00404 -0.00402 2.04620 D61 0.00328 0.00002 0.00013 -0.00264 -0.00250 0.00077 D62 0.00429 -0.00008 0.00017 -0.00229 -0.00211 0.00218 D63 -2.21404 0.00027 0.00042 0.00115 0.00157 -2.21247 D64 2.09418 0.00051 0.00019 0.00087 0.00107 2.09525 D65 2.22143 -0.00038 0.00016 -0.00267 -0.00251 2.21892 D66 0.00310 -0.00003 0.00040 0.00077 0.00117 0.00428 D67 -1.97186 0.00021 0.00018 0.00049 0.00067 -1.97119 D68 -2.08776 -0.00055 0.00005 -0.00347 -0.00343 -2.09118 D69 1.97710 -0.00020 0.00029 -0.00004 0.00025 1.97736 D70 0.00214 0.00004 0.00007 -0.00032 -0.00025 0.00189 D71 -1.80270 -0.00021 -0.00025 -0.00488 -0.00513 -1.80784 D72 0.26813 -0.00011 -0.00025 -0.00440 -0.00465 0.26349 D73 2.36584 0.00004 -0.00020 -0.00331 -0.00352 2.36232 D74 1.79895 0.00009 0.00012 0.00602 0.00614 1.80509 D75 -0.27169 0.00006 0.00012 0.00499 0.00511 -0.26657 D76 -2.37113 -0.00002 -0.00001 0.00422 0.00422 -2.36692 D77 -2.44031 0.00013 0.00036 0.00706 0.00742 -2.43289 D78 1.62634 0.00020 0.00037 0.00771 0.00808 1.63442 D79 -0.44235 0.00020 0.00033 0.00760 0.00792 -0.43442 D80 2.44218 -0.00016 -0.00028 -0.00722 -0.00750 2.43468 D81 -1.62433 -0.00023 -0.00032 -0.00812 -0.00844 -1.63277 D82 0.44380 -0.00019 -0.00027 -0.00776 -0.00803 0.43577 Item Value Threshold Converged? Maximum Force 0.000660 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.024033 0.001800 NO RMS Displacement 0.003893 0.001200 NO Predicted change in Energy=-1.395156D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.386721 0.207086 1.629402 2 6 0 -0.451187 1.275499 0.557714 3 6 0 -0.902901 -1.145650 -0.291814 4 6 0 -0.621028 -1.039279 1.192133 5 1 0 -0.170899 0.496990 2.645460 6 1 0 -0.240357 2.285237 0.958626 7 1 0 -1.077323 -2.190779 -0.611488 8 1 0 -0.623031 -1.936243 1.790791 9 6 0 -1.862192 1.197058 -0.089492 10 1 0 -1.951255 1.924408 -0.913167 11 1 0 -2.620547 1.487472 0.659357 12 6 0 -2.130187 -0.240729 -0.592793 13 1 0 -2.354817 -0.243589 -1.672374 14 1 0 -3.021464 -0.660242 -0.093080 15 6 0 0.289990 -0.531120 -1.073871 16 6 0 0.558908 0.918299 -0.566693 17 6 0 2.325466 -0.477653 0.089539 18 1 0 0.158834 -0.612657 -2.169073 19 1 0 0.580535 1.683183 -1.364588 20 1 0 3.365331 -0.550193 -0.255762 21 1 0 2.135147 -0.802660 1.122003 22 8 0 1.517168 -1.248414 -0.819130 23 8 0 1.915438 0.893281 -0.072282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514655 0.000000 3 C 2.405703 2.605323 0.000000 4 C 1.341466 2.406145 1.514221 0.000000 5 H 1.078424 2.245734 3.444078 2.162152 0.000000 6 H 2.188624 1.106684 3.711273 3.354377 2.459280 7 H 3.353844 3.711356 1.106756 2.187968 4.318960 8 H 2.162347 3.444604 2.245129 1.078396 2.618302 9 C 2.472177 1.554337 2.539577 2.860813 3.290977 10 H 3.444070 2.198813 3.303086 3.871076 4.227412 11 H 2.751428 2.182061 3.284565 3.265945 3.305517 12 C 2.859784 2.538042 1.554253 2.470061 3.856076 13 H 3.870173 3.302231 2.197208 3.441591 4.895064 14 H 3.265130 3.282827 2.182528 2.749097 4.118800 15 C 2.882807 2.544659 1.553142 2.494585 3.886239 16 C 2.494569 1.553118 2.544077 2.884066 3.320851 17 C 3.193118 3.317006 3.318735 3.195773 3.703309 18 H 3.924032 3.372333 2.221590 3.476766 4.951745 19 H 3.475403 2.219437 3.369528 3.923312 4.248787 20 H 4.266756 4.308214 4.309718 4.269270 4.692398 21 H 2.763487 3.365456 3.368420 2.767203 3.054154 22 O 3.426162 3.484288 2.478983 2.942924 4.230768 23 O 2.943897 2.478689 3.485465 3.430335 3.449053 6 7 8 9 10 6 H 0.000000 7 H 4.816688 0.000000 8 H 4.319702 2.458070 0.000000 9 C 2.216536 3.516523 3.858569 0.000000 10 H 2.561440 4.217763 4.896957 1.102457 0.000000 11 H 2.528101 4.186420 4.122139 1.104635 1.764000 12 C 3.515517 2.216206 3.290556 1.546726 2.196013 13 H 4.217589 2.559105 4.225833 2.196282 2.332266 14 H 4.185270 2.528038 3.305999 2.189403 2.915185 15 C 3.513429 2.199502 3.318774 2.930442 3.328457 16 C 2.198623 3.513634 3.886273 2.483375 2.726392 17 C 3.869408 3.873655 3.703428 4.513666 5.006561 18 H 4.282482 2.538626 4.247789 3.418226 3.530789 19 H 2.536465 4.280564 4.950276 2.798053 2.583008 20 H 4.745039 4.749235 4.692179 5.514302 5.901010 21 H 3.899336 3.905359 3.056114 4.630908 5.317659 22 O 4.328510 2.768131 3.444597 4.234711 4.701659 23 O 2.765460 4.331141 4.233329 3.789863 4.089208 11 12 13 14 15 11 H 0.000000 12 C 2.189751 0.000000 13 H 2.916188 1.102707 0.000000 14 H 2.310751 1.104572 1.764139 0.000000 15 C 3.943352 2.484557 2.726882 3.456061 0.000000 16 C 3.454865 2.928354 3.326005 3.941468 1.558962 17 C 5.352518 4.513818 5.006413 5.353163 2.345110 18 H 4.487262 2.804034 2.588699 3.798198 1.106037 19 H 3.792306 3.412495 3.524695 4.481381 2.252126 20 H 6.389074 5.514533 5.900923 6.389815 3.182356 21 H 5.298620 4.631346 5.317977 5.299750 2.881007 22 O 5.176069 3.790760 4.090229 4.633819 1.444081 23 O 4.632874 4.233673 4.699771 5.175604 2.382054 16 17 18 19 20 16 C 0.000000 17 C 2.345218 0.000000 18 H 2.252001 3.132707 0.000000 19 H 1.105509 3.135041 2.468991 0.000000 20 H 3.182634 1.098096 3.734473 3.737988 0.000000 21 H 2.880612 1.099015 3.843579 3.844394 1.864223 22 O 2.382569 1.439825 2.017822 3.125551 2.054410 23 O 1.444037 1.440059 3.122506 2.018902 2.054135 21 22 23 21 H 0.000000 22 O 2.085328 0.000000 23 O 2.085858 2.302881 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 -0.591759 0.666252 1.469690 2 6 0 -0.722353 1.302215 0.101233 3 6 0 -0.723238 -1.303099 0.094270 4 6 0 -0.593965 -0.675208 1.466096 5 1 0 -0.513789 1.302049 2.337261 6 1 0 -0.704039 2.407724 0.148803 7 1 0 -0.707559 -2.408946 0.136266 8 1 0 -0.512792 -1.316241 2.329476 9 6 0 -2.041781 0.775772 -0.529584 10 1 0 -2.166784 1.170458 -1.551351 11 1 0 -2.899057 1.157086 0.053422 12 6 0 -2.042164 -0.770952 -0.532592 13 1 0 -2.166804 -1.161803 -1.556146 14 1 0 -2.900159 -1.153658 0.048320 15 6 0 0.427114 -0.778174 -0.807612 16 6 0 0.426291 0.780786 -0.804805 17 6 0 2.319120 0.000081 0.338762 18 1 0 0.407839 -1.231103 -1.816474 19 1 0 0.402245 1.237876 -1.811106 20 1 0 3.384470 0.000717 0.072595 21 1 0 2.089353 -0.001083 1.413490 22 8 0 1.721514 -1.150760 -0.286961 23 8 0 1.721423 1.152120 -0.285203 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0277644 1.1710383 1.0631088 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 388.1285926223 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\Product1PM6opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000568 -0.000103 -0.000236 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114042022403 A.U. after 10 cycles NFock= 9 Conv=0.36D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000832617 0.000143240 0.000277856 2 6 0.000072715 -0.000231969 -0.000201544 3 6 -0.000036894 0.000258269 -0.000052417 4 6 0.000096860 -0.000054585 0.000316748 5 1 0.000193058 0.000024780 -0.000184719 6 1 0.000005419 0.000166741 0.000181542 7 1 0.000004749 -0.000188673 -0.000047818 8 1 -0.000025732 0.000067271 -0.000074175 9 6 -0.000088814 -0.000359925 0.000323218 10 1 0.000283076 0.000000917 -0.000050450 11 1 -0.000082963 -0.000011683 -0.000055931 12 6 -0.000199014 0.000098180 -0.000115007 13 1 0.000171240 0.000048150 -0.000007886 14 1 -0.000042894 0.000004063 -0.000003083 15 6 -0.000105385 0.000059584 -0.000179507 16 6 0.000009437 -0.000095140 0.000067868 17 6 0.000197966 0.000088469 -0.000059082 18 1 -0.000256814 0.000035117 0.000089718 19 1 -0.000004460 0.000081830 -0.000177797 20 1 -0.000019651 -0.000016701 0.000002208 21 1 0.000203922 -0.000027332 0.000058493 22 8 0.000199434 -0.000103216 -0.000069479 23 8 0.000257362 0.000012611 -0.000038756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000832617 RMS 0.000173649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000412215 RMS 0.000130082 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 8 9 10 11 12 DE= -1.59D-05 DEPred=-1.40D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.41D-02 DXNew= 1.6579D+00 1.0228D-01 Trust test= 1.14D+00 RLast= 3.41D-02 DXMaxT set to 9.86D-01 ITU= 1 1 1 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00274 0.00761 0.01151 0.01304 0.01432 Eigenvalues --- 0.01744 0.02226 0.02452 0.02957 0.03091 Eigenvalues --- 0.03242 0.03616 0.03982 0.04134 0.04272 Eigenvalues --- 0.04634 0.05107 0.05469 0.05612 0.05649 Eigenvalues --- 0.06198 0.06388 0.06966 0.07029 0.07302 Eigenvalues --- 0.07556 0.07916 0.08348 0.08841 0.08943 Eigenvalues --- 0.09093 0.09599 0.09670 0.11738 0.14792 Eigenvalues --- 0.16377 0.18427 0.20982 0.22135 0.22782 Eigenvalues --- 0.23854 0.23973 0.24769 0.25018 0.25370 Eigenvalues --- 0.25710 0.26262 0.26595 0.26991 0.27763 Eigenvalues --- 0.28243 0.29035 0.29401 0.31866 0.32216 Eigenvalues --- 0.36505 0.38127 0.45606 0.48884 0.52511 Eigenvalues --- 0.56030 0.60861 0.71147 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-5.08446370D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20430 -0.02683 -0.15158 -0.05465 0.02877 Iteration 1 RMS(Cart)= 0.00293349 RMS(Int)= 0.00000827 Iteration 2 RMS(Cart)= 0.00000872 RMS(Int)= 0.00000440 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86228 -0.00004 -0.00024 -0.00030 -0.00055 2.86174 R2 2.53500 0.00006 -0.00004 0.00002 -0.00002 2.53498 R3 2.03793 -0.00013 0.00010 -0.00026 -0.00016 2.03777 R4 2.09133 0.00022 -0.00012 0.00059 0.00047 2.09180 R5 2.93727 -0.00015 -0.00003 -0.00018 -0.00022 2.93706 R6 2.93497 0.00035 -0.00062 0.00053 -0.00009 2.93488 R7 2.86146 0.00026 -0.00073 0.00002 -0.00071 2.86075 R8 2.09147 0.00019 -0.00008 0.00043 0.00035 2.09182 R9 2.93711 -0.00003 -0.00015 0.00028 0.00012 2.93723 R10 2.93501 0.00016 -0.00094 0.00087 -0.00007 2.93494 R11 2.03787 -0.00010 -0.00007 -0.00034 -0.00041 2.03747 R12 2.08334 0.00002 -0.00021 0.00060 0.00039 2.08373 R13 2.08746 0.00002 0.00005 -0.00006 -0.00001 2.08745 R14 2.92289 -0.00026 0.00010 -0.00036 -0.00026 2.92263 R15 2.08381 -0.00003 -0.00015 0.00011 -0.00004 2.08377 R16 2.08734 0.00003 0.00007 0.00005 0.00012 2.08745 R17 2.94601 0.00005 -0.00032 -0.00071 -0.00102 2.94499 R18 2.09011 -0.00006 0.00043 -0.00026 0.00016 2.09027 R19 2.72892 0.00041 -0.00002 0.00021 0.00019 2.72910 R20 2.08911 0.00018 0.00024 0.00050 0.00074 2.08985 R21 2.72883 0.00037 -0.00025 -0.00003 -0.00029 2.72855 R22 2.07510 -0.00002 0.00009 0.00005 0.00014 2.07524 R23 2.07684 0.00003 -0.00007 0.00005 -0.00002 2.07682 R24 2.72088 0.00012 -0.00014 0.00029 0.00016 2.72103 R25 2.72132 -0.00002 0.00018 -0.00025 -0.00007 2.72124 A1 2.00128 -0.00001 0.00005 -0.00025 -0.00019 2.00109 A2 2.07776 -0.00009 -0.00014 -0.00005 -0.00017 2.07759 A3 2.20413 0.00009 0.00003 0.00032 0.00038 2.20451 A4 1.95969 -0.00008 -0.00041 -0.00057 -0.00098 1.95872 A5 1.87303 -0.00012 0.00047 -0.00133 -0.00087 1.87216 A6 1.89899 0.00034 -0.00027 0.00132 0.00105 1.90004 A7 1.94962 0.00006 -0.00064 0.00019 -0.00045 1.94917 A8 1.92646 -0.00001 0.00090 -0.00008 0.00081 1.92727 A9 1.85182 -0.00019 -0.00003 0.00053 0.00050 1.85232 A10 1.95923 0.00000 0.00013 0.00039 0.00052 1.95975 A11 1.87116 -0.00002 0.00006 0.00072 0.00078 1.87194 A12 1.89937 0.00024 0.00002 -0.00041 -0.00038 1.89899 A13 1.94919 0.00002 -0.00060 0.00018 -0.00042 1.94877 A14 1.92756 -0.00006 0.00017 -0.00045 -0.00027 1.92728 A15 1.85313 -0.00018 0.00022 -0.00047 -0.00024 1.85289 A16 2.00119 -0.00008 -0.00019 0.00008 -0.00011 2.00108 A17 2.20453 0.00007 0.00009 0.00048 0.00058 2.20511 A18 2.07746 0.00001 0.00009 -0.00056 -0.00047 2.07699 A19 1.92958 -0.00025 0.00079 -0.00189 -0.00110 1.92848 A20 1.90463 0.00007 -0.00079 0.00247 0.00168 1.90631 A21 1.91739 0.00018 -0.00020 0.00043 0.00023 1.91761 A22 1.85206 0.00008 0.00008 -0.00114 -0.00105 1.85101 A23 1.93497 0.00002 -0.00004 -0.00037 -0.00040 1.93456 A24 1.92413 -0.00010 0.00015 0.00051 0.00065 1.92478 A25 1.91919 -0.00009 -0.00011 -0.00050 -0.00061 1.91858 A26 1.92723 -0.00006 0.00004 0.00026 0.00029 1.92752 A27 1.90542 0.00010 -0.00058 0.00098 0.00040 1.90582 A28 1.93508 0.00006 0.00035 -0.00041 -0.00006 1.93502 A29 1.92372 -0.00003 -0.00047 0.00089 0.00042 1.92414 A30 1.85205 0.00003 0.00078 -0.00119 -0.00042 1.85163 A31 1.91404 0.00004 0.00026 0.00039 0.00066 1.91469 A32 1.95881 -0.00024 0.00030 -0.00154 -0.00124 1.95757 A33 1.94693 0.00030 0.00011 0.00032 0.00044 1.94737 A34 1.99450 0.00012 -0.00054 0.00011 -0.00043 1.99407 A35 1.83157 -0.00016 0.00007 0.00009 0.00016 1.83173 A36 1.81196 -0.00003 -0.00024 0.00077 0.00054 1.81249 A37 1.91471 -0.00014 -0.00025 -0.00050 -0.00075 1.91395 A38 1.95640 -0.00005 0.00016 -0.00127 -0.00112 1.95528 A39 1.94665 0.00032 0.00068 0.00081 0.00149 1.94814 A40 1.99527 0.00006 -0.00106 -0.00009 -0.00114 1.99413 A41 1.83105 -0.00002 0.00040 0.00052 0.00092 1.83197 A42 1.81391 -0.00014 0.00015 0.00078 0.00095 1.81485 A43 2.02625 -0.00011 -0.00011 -0.00063 -0.00074 2.02551 A44 1.87319 0.00004 0.00015 -0.00029 -0.00014 1.87305 A45 1.87254 0.00007 0.00000 0.00005 0.00006 1.87260 A46 1.91491 0.00011 -0.00015 0.00021 0.00006 1.91497 A47 1.91536 0.00006 -0.00034 0.00020 -0.00014 1.91523 A48 1.85340 -0.00019 0.00051 0.00055 0.00105 1.85446 A49 1.89916 0.00023 0.00035 0.00059 0.00092 1.90008 A50 1.89911 0.00019 0.00018 0.00034 0.00050 1.89961 D1 -3.12972 0.00001 -0.00079 0.00105 0.00026 -3.12947 D2 1.00460 0.00007 -0.00005 0.00209 0.00204 1.00665 D3 -0.99199 0.00018 -0.00012 0.00150 0.00138 -0.99061 D4 0.01848 -0.00015 -0.00184 -0.00308 -0.00492 0.01356 D5 -2.13038 -0.00010 -0.00110 -0.00203 -0.00314 -2.13351 D6 2.15622 0.00002 -0.00117 -0.00263 -0.00380 2.15242 D7 0.00246 -0.00011 -0.00025 -0.00197 -0.00222 0.00024 D8 -3.14058 -0.00010 -0.00274 -0.00123 -0.00396 3.13865 D9 3.13688 0.00007 0.00091 0.00250 0.00340 3.14027 D10 -0.00616 0.00008 -0.00158 0.00324 0.00166 -0.00450 D11 -3.09533 -0.00011 0.00082 -0.00122 -0.00040 -3.09573 D12 1.15718 -0.00010 0.00073 -0.00021 0.00052 1.15770 D13 -0.95423 -0.00013 0.00117 -0.00266 -0.00149 -0.95572 D14 1.03280 0.00003 0.00142 0.00028 0.00170 1.03450 D15 -0.99787 0.00004 0.00133 0.00128 0.00262 -0.99525 D16 -3.10928 0.00001 0.00177 -0.00116 0.00061 -3.10867 D17 -1.06736 0.00014 0.00072 -0.00007 0.00065 -1.06671 D18 -3.09803 0.00014 0.00063 0.00093 0.00156 -3.09647 D19 1.07374 0.00011 0.00107 -0.00151 -0.00044 1.07330 D20 0.93812 -0.00009 0.00058 -0.00090 -0.00033 0.93779 D21 -3.10872 -0.00016 -0.00090 -0.00240 -0.00330 -3.11202 D22 -1.08290 -0.00017 -0.00016 -0.00171 -0.00187 -1.08477 D23 3.09579 0.00003 0.00047 -0.00077 -0.00030 3.09549 D24 -0.95104 -0.00004 -0.00100 -0.00227 -0.00328 -0.95432 D25 1.07477 -0.00004 -0.00027 -0.00158 -0.00185 1.07293 D26 -1.07226 -0.00002 0.00019 -0.00026 -0.00008 -1.07234 D27 1.16409 -0.00009 -0.00129 -0.00176 -0.00305 1.16104 D28 -3.09328 -0.00010 -0.00055 -0.00107 -0.00162 -3.09490 D29 3.12867 0.00002 0.00048 0.00046 0.00094 3.12961 D30 -0.01159 0.00001 0.00277 -0.00023 0.00254 -0.00905 D31 -1.00778 0.00003 -0.00015 0.00143 0.00128 -1.00650 D32 2.13514 0.00002 0.00214 0.00074 0.00288 2.13803 D33 0.98958 -0.00007 0.00016 0.00105 0.00121 0.99079 D34 -2.15068 -0.00008 0.00245 0.00037 0.00281 -2.14787 D35 0.95657 0.00001 0.00119 -0.00200 -0.00080 0.95577 D36 3.09746 -0.00002 0.00159 -0.00268 -0.00109 3.09636 D37 -1.15596 0.00003 0.00221 -0.00341 -0.00120 -1.15715 D38 3.10950 0.00000 0.00101 -0.00090 0.00011 3.10961 D39 -1.03280 -0.00003 0.00141 -0.00159 -0.00018 -1.03298 D40 0.99697 0.00003 0.00203 -0.00231 -0.00028 0.99669 D41 -1.07161 -0.00017 0.00103 -0.00164 -0.00061 -1.07222 D42 1.06928 -0.00020 0.00142 -0.00233 -0.00090 1.06838 D43 3.09905 -0.00015 0.00204 -0.00305 -0.00101 3.09804 D44 -0.94115 0.00013 0.00023 -0.00056 -0.00032 -0.94147 D45 3.10537 0.00014 0.00051 0.00018 0.00069 3.10606 D46 1.08028 0.00013 0.00055 -0.00002 0.00053 1.08081 D47 -3.09923 0.00002 -0.00005 -0.00048 -0.00053 -3.09976 D48 0.94729 0.00002 0.00023 0.00025 0.00048 0.94777 D49 -1.07780 0.00001 0.00026 0.00006 0.00032 -1.07748 D50 1.06793 0.00013 0.00043 -0.00016 0.00028 1.06820 D51 -1.16875 0.00013 0.00072 0.00058 0.00129 -1.16745 D52 3.08935 0.00013 0.00075 0.00038 0.00113 3.09048 D53 -0.00110 0.00004 -0.00145 0.00266 0.00122 0.00012 D54 -2.13735 0.00014 -0.00166 0.00296 0.00130 -2.13605 D55 2.10041 0.00009 -0.00254 0.00413 0.00159 2.10200 D56 2.13681 -0.00014 -0.00061 0.00032 -0.00029 2.13653 D57 0.00057 -0.00004 -0.00082 0.00061 -0.00020 0.00036 D58 -2.04486 -0.00009 -0.00170 0.00178 0.00008 -2.04478 D59 -2.10073 -0.00009 -0.00044 -0.00099 -0.00143 -2.10216 D60 2.04620 0.00001 -0.00065 -0.00070 -0.00134 2.04486 D61 0.00077 -0.00005 -0.00153 0.00047 -0.00105 -0.00028 D62 0.00218 0.00000 -0.00073 0.00090 0.00017 0.00235 D63 -2.21247 0.00013 0.00010 0.00311 0.00320 -2.20926 D64 2.09525 0.00029 0.00017 0.00189 0.00206 2.09731 D65 2.21892 -0.00020 -0.00054 -0.00076 -0.00130 2.21762 D66 0.00428 -0.00007 0.00029 0.00144 0.00173 0.00601 D67 -1.97119 0.00009 0.00036 0.00023 0.00059 -1.97060 D68 -2.09118 -0.00028 -0.00104 0.00027 -0.00077 -2.09196 D69 1.97736 -0.00015 -0.00021 0.00247 0.00226 1.97962 D70 0.00189 0.00001 -0.00014 0.00126 0.00112 0.00301 D71 -1.80784 -0.00015 -0.00203 -0.00420 -0.00624 -1.81407 D72 0.26349 -0.00004 -0.00162 -0.00351 -0.00513 0.25836 D73 2.36232 0.00000 -0.00230 -0.00300 -0.00531 2.35702 D74 1.80509 0.00000 0.00219 0.00152 0.00371 1.80880 D75 -0.26657 0.00001 0.00190 0.00139 0.00329 -0.26328 D76 -2.36692 0.00002 0.00283 0.00090 0.00374 -2.36318 D77 -2.43289 0.00008 0.00250 0.00428 0.00678 -2.42611 D78 1.63442 0.00011 0.00263 0.00513 0.00775 1.64217 D79 -0.43442 0.00009 0.00282 0.00447 0.00728 -0.42714 D80 2.43468 -0.00011 -0.00254 -0.00370 -0.00624 2.42844 D81 -1.63277 -0.00015 -0.00289 -0.00432 -0.00721 -1.63998 D82 0.43577 -0.00010 -0.00296 -0.00366 -0.00661 0.42916 Item Value Threshold Converged? Maximum Force 0.000412 0.000450 YES RMS Force 0.000130 0.000300 YES Maximum Displacement 0.022267 0.001800 NO RMS Displacement 0.002932 0.001200 NO Predicted change in Energy=-7.696171D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.390580 0.207152 1.630767 2 6 0 -0.451926 1.274777 0.558518 3 6 0 -0.904328 -1.145645 -0.290529 4 6 0 -0.623775 -1.039335 1.193286 5 1 0 -0.172837 0.497172 2.646294 6 1 0 -0.241719 2.284491 0.960495 7 1 0 -1.078919 -2.190726 -0.610907 8 1 0 -0.624353 -1.936655 1.791023 9 6 0 -1.862373 1.197051 -0.089716 10 1 0 -1.949101 1.924494 -0.913834 11 1 0 -2.622359 1.489119 0.656825 12 6 0 -2.130737 -0.240215 -0.593879 13 1 0 -2.353311 -0.242499 -1.673865 14 1 0 -3.023522 -0.659341 -0.096403 15 6 0 0.289863 -0.531781 -1.071052 16 6 0 0.559407 0.917189 -0.564588 17 6 0 2.329222 -0.477097 0.087353 18 1 0 0.158456 -0.613156 -2.166324 19 1 0 0.579213 1.681435 -1.363685 20 1 0 3.367016 -0.547913 -0.264702 21 1 0 2.146930 -0.802566 1.121107 22 8 0 1.516556 -1.249918 -0.815784 23 8 0 1.916088 0.893271 -0.070980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514366 0.000000 3 C 2.405281 2.604610 0.000000 4 C 1.341454 2.405738 1.513843 0.000000 5 H 1.078341 2.245299 3.443670 2.162274 0.000000 6 H 2.187867 1.106931 3.710788 3.353801 2.457880 7 H 3.353913 3.710847 1.106941 2.188144 4.319160 8 H 2.162461 3.444139 2.244313 1.078180 2.618944 9 C 2.471060 1.554223 2.538976 2.860357 3.290914 10 H 3.442854 2.198064 3.302395 3.870494 4.226922 11 H 2.751880 2.183206 3.284980 3.267294 3.307885 12 C 2.859603 2.538035 1.554317 2.470523 3.856920 13 H 3.869766 3.301655 2.197462 3.441918 4.895442 14 H 3.265932 3.283724 2.182925 2.750723 4.121446 15 C 2.882508 2.543502 1.553106 2.493907 3.884778 16 C 2.495238 1.553071 2.544192 2.884099 3.319994 17 C 3.201195 3.320518 3.323492 3.203029 3.709135 18 H 3.923295 3.370700 2.220734 3.475700 4.950139 19 H 3.475738 2.218893 3.368225 3.922738 4.248293 20 H 4.275799 4.310941 4.313042 4.277107 4.700709 21 H 2.778173 3.374302 3.379438 2.781740 3.065426 22 O 3.427219 3.483922 2.479404 2.943081 4.229936 23 O 2.947443 2.479780 3.487137 3.432818 3.450230 6 7 8 9 10 6 H 0.000000 7 H 4.816407 0.000000 8 H 4.319058 2.457733 0.000000 9 C 2.216301 3.516031 3.858754 0.000000 10 H 2.560832 4.217110 4.896905 1.102663 0.000000 11 H 2.528296 4.186957 4.124846 1.104630 1.763462 12 C 3.515481 2.216101 3.291634 1.546587 2.195752 13 H 4.217150 2.559207 4.226690 2.196099 2.331715 14 H 4.185882 2.528109 3.309066 2.189635 2.915266 15 C 3.512998 2.199408 3.316765 2.929847 3.327306 16 C 2.199363 3.513601 3.885179 2.483716 2.725664 17 C 3.872788 3.878082 3.708963 4.517034 5.007400 18 H 4.281763 2.537547 4.245590 3.416562 3.528483 19 H 2.537601 4.278984 4.948871 2.796241 2.579498 20 H 4.748325 4.752372 4.699536 5.515617 5.898751 21 H 3.906580 3.915733 3.068380 4.641021 5.324970 22 O 4.328827 2.768318 3.442461 4.234618 4.700774 23 O 2.766870 4.332739 4.234309 3.790700 4.088216 11 12 13 14 15 11 H 0.000000 12 C 2.190102 0.000000 13 H 2.915991 1.102685 0.000000 14 H 2.311745 1.104633 1.763895 0.000000 15 C 3.943430 2.484353 2.726434 3.456116 0.000000 16 C 3.455805 2.928705 3.325553 3.942337 1.558421 17 C 5.358028 4.517900 5.008297 5.358997 2.346034 18 H 4.485829 2.802154 2.586286 3.796273 1.106124 19 H 3.790714 3.410156 3.520999 4.479390 2.251152 20 H 6.393069 5.516187 5.899251 6.393725 3.181090 21 H 5.311638 4.642828 5.327074 5.313796 2.885755 22 O 5.177018 3.790974 4.089873 4.634500 1.444180 23 O 4.634894 4.234974 4.699680 5.177934 2.382336 16 17 18 19 20 16 C 0.000000 17 C 2.345486 0.000000 18 H 2.251283 3.132059 0.000000 19 H 1.105903 3.134853 2.467065 0.000000 20 H 3.181058 1.098169 3.730319 3.734917 0.000000 21 H 2.884329 1.099003 3.846701 3.847362 1.863847 22 O 2.382349 1.439908 2.018380 3.125962 2.054436 23 O 1.443886 1.440019 3.122348 2.019784 2.054198 21 22 23 21 H 0.000000 22 O 2.085436 0.000000 23 O 2.085718 2.303827 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 -0.595165 0.665144 1.470543 2 6 0 -0.722302 1.301821 0.102412 3 6 0 -0.724793 -1.302773 0.093635 4 6 0 -0.596638 -0.676301 1.465797 5 1 0 -0.515102 1.300519 2.338130 6 1 0 -0.704364 2.407503 0.151822 7 1 0 -0.709555 -2.408869 0.134095 8 1 0 -0.514133 -1.318405 2.327985 9 6 0 -2.041343 0.776686 -0.530024 10 1 0 -2.163885 1.172541 -1.551858 11 1 0 -2.900168 1.158320 0.050479 12 6 0 -2.042551 -0.769892 -0.535218 13 1 0 -2.165316 -1.159161 -1.559578 14 1 0 -2.902015 -1.153413 0.043096 15 6 0 0.426978 -0.777397 -0.806111 16 6 0 0.427366 0.781020 -0.802608 17 6 0 2.323276 -0.000400 0.335906 18 1 0 0.407322 -1.229459 -1.815449 19 1 0 0.401886 1.237593 -1.809540 20 1 0 3.386931 -0.000809 0.062751 21 1 0 2.101345 -0.000948 1.412268 22 8 0 1.720859 -1.151466 -0.284960 23 8 0 1.722652 1.152360 -0.283814 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0283688 1.1699966 1.0621012 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 388.0814579499 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\Product1PM6opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000329 0.000187 0.000160 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114050899187 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000252210 -0.000072580 0.000274860 2 6 -0.000105265 0.000081785 0.000143932 3 6 -0.000096783 0.000105162 -0.000291757 4 6 0.000118015 -0.000045668 0.000422172 5 1 0.000051487 0.000014217 -0.000104635 6 1 0.000053746 0.000113127 0.000056031 7 1 0.000024759 -0.000134571 0.000014769 8 1 -0.000096512 0.000012225 0.000060431 9 6 -0.000156596 -0.000099152 -0.000042903 10 1 0.000234793 -0.000022536 -0.000046049 11 1 0.000031237 -0.000088597 0.000020660 12 6 -0.000188988 0.000055495 -0.000021854 13 1 0.000188075 0.000028447 -0.000024374 14 1 0.000019250 0.000016650 0.000020614 15 6 0.000023440 -0.000120616 -0.000331017 16 6 -0.000238454 0.000146559 -0.000050807 17 6 0.000063150 0.000029902 -0.000022804 18 1 -0.000169811 0.000006758 0.000065093 19 1 0.000127291 0.000039952 -0.000034599 20 1 -0.000021361 -0.000008827 -0.000002433 21 1 0.000086446 -0.000019077 0.000034980 22 8 0.000174068 -0.000061930 -0.000070244 23 8 0.000130225 0.000023272 -0.000070068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422172 RMS 0.000124056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000492911 RMS 0.000094409 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 8 9 10 11 12 13 DE= -8.88D-06 DEPred=-7.70D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.60D-02 DXNew= 1.6579D+00 7.7923D-02 Trust test= 1.15D+00 RLast= 2.60D-02 DXMaxT set to 9.86D-01 ITU= 1 1 1 1 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00274 0.00782 0.01129 0.01267 0.01465 Eigenvalues --- 0.01762 0.02214 0.02447 0.02966 0.03121 Eigenvalues --- 0.03345 0.03597 0.04000 0.04171 0.04548 Eigenvalues --- 0.04630 0.05065 0.05460 0.05612 0.05642 Eigenvalues --- 0.06340 0.06421 0.06947 0.07047 0.07263 Eigenvalues --- 0.07558 0.07895 0.08278 0.08783 0.08936 Eigenvalues --- 0.09078 0.09095 0.09707 0.11656 0.14685 Eigenvalues --- 0.16437 0.18371 0.20283 0.22210 0.22817 Eigenvalues --- 0.23932 0.23986 0.24793 0.24816 0.25475 Eigenvalues --- 0.25709 0.26118 0.26462 0.27003 0.27737 Eigenvalues --- 0.28252 0.28820 0.29408 0.31544 0.32223 Eigenvalues --- 0.35978 0.38469 0.45737 0.48054 0.50041 Eigenvalues --- 0.55732 0.60819 0.72830 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.40013428D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.34588 -0.27709 -0.20232 0.08469 0.04884 Iteration 1 RMS(Cart)= 0.00180966 RMS(Int)= 0.00000226 Iteration 2 RMS(Cart)= 0.00000263 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86174 0.00020 -0.00014 0.00015 0.00001 2.86175 R2 2.53498 0.00008 -0.00009 0.00000 -0.00008 2.53490 R3 2.03777 -0.00008 -0.00019 -0.00015 -0.00034 2.03743 R4 2.09180 0.00013 0.00032 0.00014 0.00046 2.09226 R5 2.93706 -0.00007 0.00006 0.00021 0.00027 2.93733 R6 2.93488 0.00026 0.00016 0.00030 0.00046 2.93533 R7 2.86075 0.00049 -0.00008 0.00034 0.00026 2.86100 R8 2.09182 0.00012 0.00027 0.00013 0.00040 2.09221 R9 2.93723 -0.00003 -0.00007 0.00035 0.00028 2.93751 R10 2.93494 0.00017 0.00027 -0.00005 0.00022 2.93516 R11 2.03747 0.00002 -0.00027 0.00012 -0.00015 2.03732 R12 2.08373 0.00000 0.00016 -0.00012 0.00004 2.08377 R13 2.08745 -0.00003 0.00000 -0.00020 -0.00021 2.08724 R14 2.92263 -0.00013 -0.00040 0.00022 -0.00018 2.92245 R15 2.08377 -0.00001 0.00006 -0.00002 0.00005 2.08382 R16 2.08745 -0.00001 0.00006 -0.00020 -0.00015 2.08731 R17 2.94499 0.00023 0.00015 0.00040 0.00055 2.94553 R18 2.09027 -0.00004 -0.00003 -0.00014 -0.00017 2.09010 R19 2.72910 0.00022 0.00009 0.00001 0.00010 2.72920 R20 2.08985 0.00005 0.00042 -0.00010 0.00032 2.09017 R21 2.72855 0.00016 0.00004 0.00002 0.00006 2.72861 R22 2.07524 -0.00002 0.00003 0.00003 0.00006 2.07529 R23 2.07682 0.00002 -0.00004 0.00000 -0.00003 2.07678 R24 2.72103 0.00004 0.00008 -0.00015 -0.00007 2.72096 R25 2.72124 0.00001 -0.00001 -0.00003 -0.00005 2.72120 A1 2.00109 0.00001 0.00005 0.00008 0.00013 2.00121 A2 2.07759 -0.00005 -0.00088 0.00001 -0.00086 2.07673 A3 2.20451 0.00004 0.00083 -0.00010 0.00074 2.20524 A4 1.95872 -0.00006 -0.00059 0.00018 -0.00041 1.95830 A5 1.87216 0.00000 0.00034 0.00029 0.00063 1.87279 A6 1.90004 0.00023 0.00007 0.00010 0.00017 1.90021 A7 1.94917 0.00008 -0.00020 0.00057 0.00037 1.94954 A8 1.92727 0.00000 0.00061 -0.00048 0.00014 1.92741 A9 1.85232 -0.00026 -0.00023 -0.00069 -0.00091 1.85140 A10 1.95975 -0.00004 0.00000 -0.00061 -0.00061 1.95913 A11 1.87194 -0.00001 0.00061 -0.00029 0.00033 1.87227 A12 1.89899 0.00021 -0.00014 0.00084 0.00069 1.89968 A13 1.94877 0.00006 -0.00003 0.00024 0.00021 1.94898 A14 1.92728 -0.00003 -0.00014 -0.00001 -0.00015 1.92713 A15 1.85289 -0.00020 -0.00030 -0.00014 -0.00044 1.85245 A16 2.00108 -0.00007 -0.00015 -0.00008 -0.00023 2.00085 A17 2.20511 0.00000 0.00045 -0.00068 -0.00022 2.20489 A18 2.07699 0.00007 -0.00031 0.00076 0.00046 2.07745 A19 1.92848 -0.00016 -0.00071 -0.00050 -0.00122 1.92726 A20 1.90631 -0.00001 0.00073 -0.00099 -0.00026 1.90605 A21 1.91761 0.00012 0.00002 0.00026 0.00028 1.91789 A22 1.85101 0.00010 -0.00021 0.00190 0.00170 1.85271 A23 1.93456 0.00003 -0.00008 0.00002 -0.00005 1.93451 A24 1.92478 -0.00008 0.00025 -0.00068 -0.00043 1.92436 A25 1.91858 0.00001 -0.00003 -0.00033 -0.00037 1.91822 A26 1.92752 -0.00011 0.00000 -0.00056 -0.00056 1.92696 A27 1.90582 0.00005 0.00028 0.00001 0.00029 1.90611 A28 1.93502 0.00005 -0.00056 0.00042 -0.00014 1.93488 A29 1.92414 -0.00006 0.00079 -0.00088 -0.00008 1.92406 A30 1.85163 0.00006 -0.00048 0.00138 0.00090 1.85254 A31 1.91469 -0.00004 -0.00002 -0.00023 -0.00025 1.91445 A32 1.95757 -0.00012 -0.00081 -0.00027 -0.00108 1.95649 A33 1.94737 0.00018 0.00028 0.00019 0.00047 1.94784 A34 1.99407 0.00010 0.00061 -0.00018 0.00044 1.99450 A35 1.83173 -0.00008 0.00003 0.00002 0.00005 1.83178 A36 1.81249 -0.00002 -0.00002 0.00054 0.00052 1.81301 A37 1.91395 -0.00002 -0.00024 0.00013 -0.00012 1.91384 A38 1.95528 -0.00002 -0.00052 0.00047 -0.00004 1.95524 A39 1.94814 0.00016 0.00075 0.00053 0.00128 1.94941 A40 1.99413 0.00005 0.00024 -0.00049 -0.00024 1.99388 A41 1.83197 -0.00006 0.00006 -0.00009 -0.00004 1.83193 A42 1.81485 -0.00010 -0.00020 -0.00059 -0.00079 1.81406 A43 2.02551 -0.00004 -0.00023 -0.00030 -0.00054 2.02497 A44 1.87305 -0.00001 -0.00013 -0.00016 -0.00029 1.87276 A45 1.87260 0.00002 0.00006 -0.00007 -0.00001 1.87259 A46 1.91497 0.00004 0.00008 0.00017 0.00025 1.91522 A47 1.91523 0.00002 0.00005 0.00017 0.00022 1.91544 A48 1.85446 -0.00004 0.00022 0.00022 0.00044 1.85490 A49 1.90008 0.00009 0.00026 0.00019 0.00045 1.90054 A50 1.89961 0.00011 0.00021 0.00026 0.00048 1.90009 D1 -3.12947 0.00001 -0.00043 0.00032 -0.00011 -3.12957 D2 1.00665 -0.00006 -0.00005 -0.00070 -0.00074 1.00590 D3 -0.99061 0.00013 0.00001 -0.00009 -0.00009 -0.99069 D4 0.01356 -0.00003 -0.00261 -0.00023 -0.00284 0.01072 D5 -2.13351 -0.00010 -0.00223 -0.00125 -0.00348 -2.13699 D6 2.15242 0.00010 -0.00218 -0.00065 -0.00282 2.14960 D7 0.00024 -0.00001 -0.00042 0.00058 0.00016 0.00039 D8 3.13865 0.00002 -0.00076 0.00144 0.00067 3.13932 D9 3.14027 0.00003 0.00195 0.00118 0.00312 -3.13979 D10 -0.00450 0.00006 0.00160 0.00204 0.00364 -0.00086 D11 -3.09573 -0.00003 0.00077 0.00109 0.00186 -3.09387 D12 1.15770 -0.00005 0.00099 -0.00034 0.00065 1.15836 D13 -0.95572 -0.00002 0.00021 0.00096 0.00117 -0.95454 D14 1.03450 -0.00001 0.00139 0.00032 0.00171 1.03622 D15 -0.99525 -0.00003 0.00162 -0.00111 0.00051 -0.99475 D16 -3.10867 0.00000 0.00084 0.00019 0.00102 -3.10765 D17 -1.06671 0.00011 0.00090 0.00101 0.00191 -1.06480 D18 -3.09647 0.00008 0.00113 -0.00042 0.00071 -3.09576 D19 1.07330 0.00012 0.00035 0.00088 0.00123 1.07453 D20 0.93779 -0.00008 0.00012 0.00023 0.00036 0.93815 D21 -3.11202 -0.00005 -0.00014 0.00005 -0.00009 -3.11211 D22 -1.08477 -0.00009 -0.00024 -0.00004 -0.00028 -1.08505 D23 3.09549 0.00000 -0.00016 0.00021 0.00005 3.09554 D24 -0.95432 0.00003 -0.00042 0.00002 -0.00040 -0.95471 D25 1.07293 -0.00001 -0.00052 -0.00007 -0.00059 1.07234 D26 -1.07234 -0.00006 -0.00019 0.00020 0.00001 -1.07233 D27 1.16104 -0.00002 -0.00045 0.00002 -0.00043 1.16061 D28 -3.09490 -0.00006 -0.00055 -0.00007 -0.00063 -3.09553 D29 3.12961 0.00001 0.00019 -0.00051 -0.00032 3.12930 D30 -0.00905 -0.00002 0.00051 -0.00130 -0.00079 -0.00984 D31 -1.00650 0.00005 0.00058 -0.00079 -0.00021 -1.00671 D32 2.13803 0.00002 0.00090 -0.00158 -0.00069 2.13734 D33 0.99079 -0.00008 0.00048 -0.00068 -0.00021 0.99058 D34 -2.14787 -0.00011 0.00079 -0.00148 -0.00069 -2.14856 D35 0.95577 -0.00001 -0.00029 0.00101 0.00072 0.95649 D36 3.09636 -0.00001 -0.00101 0.00094 -0.00007 3.09629 D37 -1.15715 0.00003 -0.00143 0.00230 0.00087 -1.15628 D38 3.10961 -0.00003 0.00011 0.00021 0.00031 3.10992 D39 -1.03298 -0.00003 -0.00062 0.00014 -0.00048 -1.03346 D40 0.99669 0.00001 -0.00103 0.00149 0.00046 0.99715 D41 -1.07222 -0.00015 -0.00027 0.00025 -0.00002 -1.07224 D42 1.06838 -0.00015 -0.00099 0.00018 -0.00082 1.06756 D43 3.09804 -0.00011 -0.00141 0.00153 0.00013 3.09817 D44 -0.94147 0.00010 -0.00023 0.00081 0.00058 -0.94089 D45 3.10606 0.00009 -0.00040 0.00143 0.00103 3.10709 D46 1.08081 0.00008 -0.00004 0.00081 0.00077 1.08158 D47 -3.09976 0.00002 -0.00004 0.00101 0.00098 -3.09878 D48 0.94777 0.00001 -0.00020 0.00163 0.00143 0.94920 D49 -1.07748 0.00000 0.00015 0.00101 0.00117 -1.07632 D50 1.06820 0.00008 0.00026 0.00081 0.00107 1.06927 D51 -1.16745 0.00008 0.00009 0.00143 0.00152 -1.16593 D52 3.09048 0.00007 0.00045 0.00081 0.00126 3.09174 D53 0.00012 -0.00001 0.00004 -0.00116 -0.00112 -0.00100 D54 -2.13605 0.00008 0.00044 -0.00051 -0.00007 -2.13611 D55 2.10200 0.00002 0.00088 -0.00192 -0.00105 2.10095 D56 2.13653 -0.00012 -0.00090 -0.00160 -0.00250 2.13403 D57 0.00036 -0.00002 -0.00050 -0.00095 -0.00145 -0.00108 D58 -2.04478 -0.00009 -0.00006 -0.00237 -0.00243 -2.04721 D59 -2.10216 -0.00003 -0.00104 0.00034 -0.00070 -2.10286 D60 2.04486 0.00007 -0.00064 0.00099 0.00035 2.04521 D61 -0.00028 0.00000 -0.00020 -0.00042 -0.00063 -0.00091 D62 0.00235 0.00002 -0.00002 -0.00066 -0.00068 0.00167 D63 -2.20926 0.00003 0.00068 -0.00102 -0.00034 -2.20960 D64 2.09731 0.00016 0.00077 -0.00002 0.00075 2.09806 D65 2.21762 -0.00010 -0.00065 -0.00135 -0.00200 2.21562 D66 0.00601 -0.00009 0.00005 -0.00171 -0.00166 0.00435 D67 -1.97060 0.00004 0.00014 -0.00071 -0.00057 -1.97117 D68 -2.09196 -0.00012 -0.00035 -0.00078 -0.00113 -2.09309 D69 1.97962 -0.00012 0.00035 -0.00114 -0.00079 1.97882 D70 0.00301 0.00002 0.00043 -0.00014 0.00029 0.00330 D71 -1.81407 -0.00003 -0.00145 -0.00045 -0.00189 -1.81597 D72 0.25836 -0.00003 -0.00131 -0.00061 -0.00191 0.25644 D73 2.35702 0.00003 -0.00061 -0.00055 -0.00116 2.35585 D74 1.80880 0.00002 0.00071 0.00122 0.00193 1.81074 D75 -0.26328 0.00000 0.00058 0.00085 0.00143 -0.26186 D76 -2.36318 0.00001 0.00037 0.00171 0.00207 -2.36111 D77 -2.42611 0.00004 0.00159 0.00117 0.00276 -2.42335 D78 1.64217 0.00006 0.00192 0.00155 0.00347 1.64564 D79 -0.42714 0.00004 0.00170 0.00113 0.00283 -0.42431 D80 2.42844 -0.00004 -0.00143 -0.00132 -0.00274 2.42570 D81 -1.63998 -0.00006 -0.00165 -0.00163 -0.00327 -1.64325 D82 0.42916 -0.00002 -0.00140 -0.00121 -0.00261 0.42655 Item Value Threshold Converged? Maximum Force 0.000493 0.000450 NO RMS Force 0.000094 0.000300 YES Maximum Displacement 0.011241 0.001800 NO RMS Displacement 0.001810 0.001200 NO Predicted change in Energy=-2.866841D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.392497 0.206944 1.632042 2 6 0 -0.453004 1.274620 0.559788 3 6 0 -0.904783 -1.145640 -0.289676 4 6 0 -0.625461 -1.039527 1.194524 5 1 0 -0.172896 0.497437 2.646842 6 1 0 -0.243001 2.284361 0.962477 7 1 0 -1.078884 -2.191103 -0.609800 8 1 0 -0.627021 -1.936529 1.792596 9 6 0 -1.862517 1.197046 -0.090834 10 1 0 -1.946010 1.923812 -0.915910 11 1 0 -2.623389 1.489550 0.654470 12 6 0 -2.131075 -0.240277 -0.594444 13 1 0 -2.351950 -0.242966 -1.674803 14 1 0 -3.024292 -0.658717 -0.097337 15 6 0 0.289629 -0.531775 -1.070091 16 6 0 0.559262 0.917225 -0.562872 17 6 0 2.330999 -0.476941 0.085559 18 1 0 0.156944 -0.612934 -2.165133 19 1 0 0.579465 1.681699 -1.361975 20 1 0 3.367741 -0.546587 -0.269904 21 1 0 2.152879 -0.803598 1.119647 22 8 0 1.516487 -1.250021 -0.815635 23 8 0 1.916285 0.893228 -0.070111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514372 0.000000 3 C 2.405186 2.604487 0.000000 4 C 1.341411 2.405807 1.513979 0.000000 5 H 1.078160 2.244609 3.443617 2.162475 0.000000 6 H 2.187768 1.107175 3.710896 3.353857 2.456644 7 H 3.353747 3.710917 1.107152 2.187992 4.319118 8 H 2.162234 3.444064 2.244663 1.078102 2.619189 9 C 2.471753 1.554366 2.538694 2.860894 3.292286 10 H 3.442833 2.197317 3.301190 3.870292 4.227491 11 H 2.752745 2.183056 3.284698 3.267967 3.310401 12 C 2.860053 2.538324 1.554463 2.471049 3.858059 13 H 3.870026 3.301888 2.197200 3.442138 4.896232 14 H 3.265956 3.283464 2.183210 2.751057 4.122823 15 C 2.883145 2.543830 1.553222 2.494731 3.884430 16 C 2.495595 1.553312 2.544302 2.884595 3.318816 17 C 3.205735 3.323181 3.325394 3.207328 3.712017 18 H 3.923344 3.370474 2.219995 3.475836 4.949427 19 H 3.476169 2.219207 3.368481 3.923341 4.247251 20 H 4.280724 4.313152 4.314362 4.281729 4.704626 21 H 2.786159 3.379802 3.384151 2.789344 3.071522 22 O 3.429007 3.484895 2.479935 2.944993 4.230410 23 O 2.949370 2.481080 3.487637 3.434430 3.450096 6 7 8 9 10 6 H 0.000000 7 H 4.816694 0.000000 8 H 4.318852 2.457742 0.000000 9 C 2.216879 3.516100 3.859151 0.000000 10 H 2.560972 4.216413 4.896730 1.102683 0.000000 11 H 2.528408 4.187014 4.125388 1.104520 1.764517 12 C 3.516053 2.216543 3.292021 1.546494 2.195648 13 H 4.217855 2.559329 4.226865 2.195937 2.331444 14 H 4.185750 2.528921 3.309313 2.189434 2.915855 15 C 3.513638 2.199561 3.317914 2.929078 3.324418 16 C 2.199858 3.513891 3.885795 2.483169 2.722910 17 C 3.875468 3.879326 3.714061 4.518730 5.005932 18 H 4.282082 2.537114 4.246189 3.414230 3.523926 19 H 2.538253 4.279543 4.949596 2.795347 2.575969 20 H 4.750841 4.753150 4.705738 5.516151 5.895434 21 H 3.911577 3.919241 3.076400 4.646638 5.327584 22 O 4.330051 2.768385 3.445111 4.234518 4.698101 23 O 2.768393 4.333059 4.236225 3.791052 4.085927 11 12 13 14 15 11 H 0.000000 12 C 2.189626 0.000000 13 H 2.915614 1.102710 0.000000 14 H 2.311058 1.104556 1.764453 0.000000 15 C 3.942783 2.484154 2.725257 3.456073 0.000000 16 C 3.455249 2.928945 3.325295 3.942357 1.558709 17 C 5.360663 4.519791 5.008356 5.361496 2.346428 18 H 4.483398 2.800173 2.582992 3.794489 1.106033 19 H 3.789624 3.410297 3.520710 4.479278 2.251370 20 H 6.394839 5.516895 5.897524 6.395346 3.180455 21 H 5.318614 4.648408 5.330736 5.320258 2.887999 22 O 5.177358 3.791203 4.088659 4.635113 1.444232 23 O 4.635651 4.235668 4.699341 5.178666 2.382562 16 17 18 19 20 16 C 0.000000 17 C 2.345893 0.000000 18 H 2.251774 3.132191 0.000000 19 H 1.106071 3.134159 2.467576 0.000000 20 H 3.180587 1.098199 3.729010 3.732608 0.000000 21 H 2.886472 1.098985 3.848362 3.848477 1.863544 22 O 2.382672 1.439872 2.018757 3.125937 2.054211 23 O 1.443918 1.439995 3.122967 2.019327 2.054194 21 22 23 21 H 0.000000 22 O 2.085570 0.000000 23 O 2.085838 2.304162 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 -0.597212 0.665468 1.471094 2 6 0 -0.723032 1.302003 0.102769 3 6 0 -0.725266 -1.302469 0.094233 4 6 0 -0.598645 -0.675935 1.466659 5 1 0 -0.515494 1.301579 2.337762 6 1 0 -0.705219 2.407915 0.152556 7 1 0 -0.709680 -2.408747 0.135365 8 1 0 -0.517535 -1.317595 2.329212 9 6 0 -2.040850 0.776424 -0.532194 10 1 0 -2.159659 1.171653 -1.554734 11 1 0 -2.900621 1.158182 0.046614 12 6 0 -2.042509 -0.770063 -0.536458 13 1 0 -2.163256 -1.159781 -1.560914 14 1 0 -2.902697 -1.152868 0.041108 15 6 0 0.427055 -0.777414 -0.805196 16 6 0 0.427680 0.781290 -0.801388 17 6 0 2.325326 -0.000799 0.334610 18 1 0 0.406325 -1.229679 -1.814322 19 1 0 0.402923 1.237888 -1.808512 20 1 0 3.388153 -0.001624 0.058135 21 1 0 2.107332 -0.001318 1.411757 22 8 0 1.720980 -1.151870 -0.284287 23 8 0 1.723288 1.152291 -0.283064 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0279525 1.1692650 1.0615564 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 388.0389288610 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\Product1PM6opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000087 0.000192 0.000050 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114054838037 A.U. after 9 cycles NFock= 8 Conv=0.54D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055559 0.000001873 0.000098647 2 6 0.000077325 0.000067915 0.000050706 3 6 -0.000119830 -0.000051909 -0.000216119 4 6 0.000093298 0.000055324 0.000291562 5 1 -0.000042182 -0.000019263 0.000026952 6 1 0.000005030 0.000004720 -0.000032215 7 1 0.000019139 -0.000028127 0.000016019 8 1 -0.000072042 -0.000038857 0.000035848 9 6 -0.000004643 -0.000059823 0.000049763 10 1 0.000103343 -0.000001515 -0.000007643 11 1 -0.000011741 0.000000403 -0.000004741 12 6 0.000000946 -0.000007666 -0.000021657 13 1 0.000114931 0.000014011 -0.000000310 14 1 0.000008618 -0.000015988 -0.000007787 15 6 0.000014351 -0.000013760 -0.000081384 16 6 -0.000212910 0.000031876 -0.000152776 17 6 0.000020666 0.000036645 -0.000010804 18 1 -0.000080785 0.000037561 0.000020526 19 1 0.000073114 0.000002916 0.000016352 20 1 -0.000002861 0.000006013 -0.000000605 21 1 0.000005092 -0.000002475 0.000020786 22 8 0.000046145 -0.000021839 -0.000094422 23 8 0.000020553 0.000001967 0.000003304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291562 RMS 0.000069805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000320678 RMS 0.000051870 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 8 9 10 11 12 13 14 DE= -3.94D-06 DEPred=-2.87D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.42D-02 DXNew= 1.6579D+00 4.2515D-02 Trust test= 1.37D+00 RLast= 1.42D-02 DXMaxT set to 9.86D-01 ITU= 1 1 1 1 1 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00279 0.00811 0.01079 0.01276 0.01538 Eigenvalues --- 0.01855 0.02207 0.02478 0.02920 0.03135 Eigenvalues --- 0.03254 0.03607 0.03962 0.04109 0.04415 Eigenvalues --- 0.04640 0.05078 0.05478 0.05660 0.05704 Eigenvalues --- 0.06350 0.06385 0.06886 0.07140 0.07250 Eigenvalues --- 0.07505 0.07828 0.07962 0.08758 0.08964 Eigenvalues --- 0.09055 0.09310 0.09641 0.11551 0.14633 Eigenvalues --- 0.16499 0.18209 0.19114 0.22203 0.22806 Eigenvalues --- 0.23900 0.23961 0.24504 0.24836 0.25540 Eigenvalues --- 0.25680 0.25764 0.26434 0.27045 0.27825 Eigenvalues --- 0.28238 0.28879 0.29332 0.31609 0.32218 Eigenvalues --- 0.35322 0.38023 0.45155 0.45965 0.50377 Eigenvalues --- 0.55406 0.60461 0.68705 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-8.24261131D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34274 -0.25315 -0.18503 0.04833 0.04710 Iteration 1 RMS(Cart)= 0.00108439 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86175 0.00015 0.00002 0.00005 0.00007 2.86182 R2 2.53490 0.00005 0.00003 -0.00019 -0.00017 2.53473 R3 2.03743 0.00001 -0.00017 0.00008 -0.00009 2.03734 R4 2.09226 -0.00001 0.00026 -0.00018 0.00007 2.09233 R5 2.93733 -0.00009 0.00002 0.00005 0.00007 2.93740 R6 2.93533 0.00005 0.00012 -0.00011 0.00000 2.93534 R7 2.86100 0.00032 0.00029 0.00024 0.00052 2.86153 R8 2.09221 0.00002 0.00021 -0.00012 0.00009 2.09230 R9 2.93751 -0.00012 0.00016 -0.00009 0.00006 2.93757 R10 2.93516 0.00007 0.00027 -0.00017 0.00010 2.93526 R11 2.03732 0.00005 -0.00007 0.00013 0.00006 2.03738 R12 2.08377 0.00000 0.00013 0.00001 0.00014 2.08391 R13 2.08724 0.00000 -0.00011 0.00000 -0.00010 2.08714 R14 2.92245 -0.00003 -0.00009 -0.00004 -0.00013 2.92232 R15 2.08382 -0.00002 0.00001 0.00006 0.00008 2.08390 R16 2.08731 0.00000 -0.00007 -0.00002 -0.00009 2.08721 R17 2.94553 0.00005 0.00030 -0.00038 -0.00008 2.94546 R18 2.09010 -0.00001 -0.00013 0.00013 0.00000 2.09010 R19 2.72920 0.00005 0.00006 -0.00008 -0.00002 2.72919 R20 2.09017 -0.00001 0.00014 0.00000 0.00014 2.09031 R21 2.72861 0.00002 0.00010 0.00015 0.00024 2.72885 R22 2.07529 0.00000 0.00000 0.00002 0.00002 2.07531 R23 2.07678 0.00002 0.00002 -0.00003 -0.00001 2.07677 R24 2.72096 0.00003 0.00003 0.00010 0.00013 2.72109 R25 2.72120 -0.00004 -0.00009 0.00001 -0.00008 2.72112 A1 2.00121 -0.00001 -0.00005 -0.00001 -0.00007 2.00115 A2 2.07673 0.00004 -0.00007 -0.00006 -0.00013 2.07659 A3 2.20524 -0.00002 0.00013 0.00007 0.00020 2.20544 A4 1.95830 -0.00003 -0.00023 0.00017 -0.00006 1.95824 A5 1.87279 0.00000 -0.00016 -0.00012 -0.00028 1.87250 A6 1.90021 0.00015 0.00040 0.00028 0.00068 1.90089 A7 1.94954 0.00004 0.00019 0.00003 0.00022 1.94976 A8 1.92741 0.00001 -0.00002 -0.00001 -0.00002 1.92739 A9 1.85140 -0.00017 -0.00017 -0.00038 -0.00055 1.85086 A10 1.95913 -0.00001 -0.00026 -0.00017 -0.00043 1.95871 A11 1.87227 -0.00001 0.00020 -0.00016 0.00004 1.87231 A12 1.89968 0.00012 0.00023 0.00033 0.00056 1.90025 A13 1.94898 0.00004 0.00017 0.00027 0.00044 1.94942 A14 1.92713 0.00000 -0.00011 0.00019 0.00008 1.92721 A15 1.85245 -0.00015 -0.00023 -0.00047 -0.00070 1.85175 A16 2.00085 -0.00004 -0.00004 0.00012 0.00008 2.00093 A17 2.20489 0.00003 -0.00002 0.00044 0.00043 2.20531 A18 2.07745 0.00001 0.00006 -0.00056 -0.00050 2.07694 A19 1.92726 -0.00008 -0.00085 -0.00036 -0.00121 1.92606 A20 1.90605 0.00001 0.00030 0.00037 0.00066 1.90672 A21 1.91789 0.00005 0.00026 -0.00015 0.00011 1.91800 A22 1.85271 0.00003 0.00055 -0.00018 0.00037 1.85308 A23 1.93451 0.00001 -0.00015 0.00006 -0.00009 1.93443 A24 1.92436 -0.00002 -0.00010 0.00026 0.00016 1.92452 A25 1.91822 0.00003 -0.00028 0.00024 -0.00004 1.91817 A26 1.92696 -0.00007 -0.00021 -0.00004 -0.00026 1.92670 A27 1.90611 0.00001 0.00022 -0.00002 0.00020 1.90631 A28 1.93488 0.00002 -0.00005 -0.00049 -0.00054 1.93434 A29 1.92406 -0.00002 -0.00005 0.00062 0.00057 1.92463 A30 1.85254 0.00003 0.00040 -0.00031 0.00008 1.85262 A31 1.91445 -0.00001 -0.00013 -0.00006 -0.00019 1.91426 A32 1.95649 -0.00004 -0.00050 -0.00007 -0.00058 1.95592 A33 1.94784 0.00006 0.00020 0.00048 0.00069 1.94852 A34 1.99450 0.00002 0.00028 -0.00005 0.00023 1.99473 A35 1.83178 -0.00002 -0.00003 0.00003 0.00000 1.83179 A36 1.81301 -0.00001 0.00024 -0.00031 -0.00006 1.81295 A37 1.91384 0.00002 -0.00006 0.00030 0.00024 1.91408 A38 1.95524 -0.00001 0.00016 0.00008 0.00025 1.95549 A39 1.94941 0.00001 0.00037 -0.00036 0.00001 1.94943 A40 1.99388 0.00002 -0.00005 0.00007 0.00002 1.99390 A41 1.83193 -0.00001 -0.00008 0.00016 0.00008 1.83201 A42 1.81406 -0.00004 -0.00034 -0.00032 -0.00067 1.81340 A43 2.02497 0.00000 -0.00019 0.00000 -0.00018 2.02479 A44 1.87276 0.00001 -0.00014 0.00000 -0.00014 1.87262 A45 1.87259 -0.00001 0.00001 0.00000 0.00001 1.87260 A46 1.91522 0.00001 0.00012 0.00001 0.00014 1.91535 A47 1.91544 0.00000 0.00015 -0.00006 0.00009 1.91553 A48 1.85490 -0.00001 0.00006 0.00004 0.00011 1.85501 A49 1.90054 0.00001 0.00012 -0.00004 0.00009 1.90062 A50 1.90009 0.00003 0.00012 -0.00007 0.00005 1.90014 D1 -3.12957 0.00000 0.00008 0.00027 0.00035 -3.12923 D2 1.00590 -0.00003 0.00010 0.00021 0.00031 1.00621 D3 -0.99069 0.00010 0.00018 0.00057 0.00076 -0.98994 D4 0.01072 0.00000 -0.00152 0.00138 -0.00014 0.01058 D5 -2.13699 -0.00002 -0.00149 0.00132 -0.00017 -2.13716 D6 2.14960 0.00010 -0.00141 0.00169 0.00027 2.14987 D7 0.00039 -0.00001 -0.00014 -0.00009 -0.00023 0.00017 D8 3.13932 0.00001 0.00042 0.00119 0.00161 3.14093 D9 -3.13979 -0.00001 0.00159 -0.00130 0.00030 -3.13949 D10 -0.00086 0.00001 0.00215 -0.00002 0.00214 0.00128 D11 -3.09387 -0.00003 0.00016 -0.00001 0.00015 -3.09372 D12 1.15836 -0.00002 -0.00019 0.00020 0.00000 1.15836 D13 -0.95454 -0.00004 -0.00042 -0.00026 -0.00069 -0.95523 D14 1.03622 -0.00002 0.00043 -0.00015 0.00028 1.03650 D15 -0.99475 -0.00001 0.00009 0.00005 0.00013 -0.99461 D16 -3.10765 -0.00002 -0.00015 -0.00041 -0.00055 -3.10820 D17 -1.06480 0.00006 0.00045 0.00008 0.00053 -1.06427 D18 -3.09576 0.00007 0.00010 0.00028 0.00038 -3.09538 D19 1.07453 0.00006 -0.00013 -0.00018 -0.00031 1.07422 D20 0.93815 -0.00006 -0.00014 -0.00032 -0.00046 0.93769 D21 -3.11211 -0.00002 -0.00013 0.00008 -0.00005 -3.11215 D22 -1.08505 -0.00006 -0.00022 -0.00050 -0.00072 -1.08577 D23 3.09554 0.00001 -0.00017 0.00008 -0.00009 3.09545 D24 -0.95471 0.00005 -0.00016 0.00048 0.00032 -0.95440 D25 1.07234 0.00001 -0.00025 -0.00010 -0.00035 1.07199 D26 -1.07233 -0.00005 -0.00006 -0.00012 -0.00018 -1.07250 D27 1.16061 -0.00001 -0.00005 0.00028 0.00023 1.16084 D28 -3.09553 -0.00005 -0.00014 -0.00030 -0.00044 -3.09596 D29 3.12930 0.00000 -0.00014 0.00007 -0.00008 3.12922 D30 -0.00984 -0.00002 -0.00066 -0.00111 -0.00177 -0.01161 D31 -1.00671 0.00003 0.00005 0.00018 0.00023 -1.00648 D32 2.13734 0.00001 -0.00046 -0.00100 -0.00146 2.13588 D33 0.99058 -0.00008 0.00001 -0.00029 -0.00028 0.99030 D34 -2.14856 -0.00010 -0.00051 -0.00147 -0.00197 -2.15053 D35 0.95649 -0.00001 -0.00033 -0.00026 -0.00059 0.95590 D36 3.09629 -0.00001 -0.00072 -0.00075 -0.00147 3.09482 D37 -1.15628 -0.00001 -0.00023 -0.00116 -0.00139 -1.15768 D38 3.10992 -0.00001 -0.00040 -0.00041 -0.00081 3.10911 D39 -1.03346 -0.00001 -0.00079 -0.00090 -0.00169 -1.03516 D40 0.99715 -0.00001 -0.00030 -0.00132 -0.00162 0.99553 D41 -1.07224 -0.00007 -0.00058 -0.00033 -0.00091 -1.07315 D42 1.06756 -0.00008 -0.00097 -0.00082 -0.00179 1.06577 D43 3.09817 -0.00007 -0.00048 -0.00123 -0.00172 3.09645 D44 -0.94089 0.00006 0.00005 0.00040 0.00045 -0.94043 D45 3.10709 0.00007 0.00017 0.00057 0.00074 3.10784 D46 1.08158 0.00007 0.00006 0.00069 0.00075 1.08233 D47 -3.09878 0.00000 0.00029 0.00027 0.00056 -3.09822 D48 0.94920 0.00001 0.00041 0.00044 0.00085 0.95005 D49 -1.07632 0.00000 0.00030 0.00056 0.00086 -1.07546 D50 1.06927 0.00004 0.00029 0.00013 0.00042 1.06969 D51 -1.16593 0.00005 0.00041 0.00030 0.00071 -1.16523 D52 3.09174 0.00004 0.00029 0.00042 0.00071 3.09245 D53 -0.00100 0.00001 0.00046 0.00022 0.00068 -0.00032 D54 -2.13611 0.00006 0.00095 0.00044 0.00140 -2.13472 D55 2.10095 0.00002 0.00053 0.00074 0.00127 2.10222 D56 2.13403 -0.00006 -0.00053 -0.00029 -0.00082 2.13321 D57 -0.00108 0.00000 -0.00004 -0.00006 -0.00011 -0.00119 D58 -2.04721 -0.00004 -0.00047 0.00024 -0.00023 -2.04744 D59 -2.10286 -0.00003 -0.00001 -0.00030 -0.00031 -2.10317 D60 2.04521 0.00003 0.00048 -0.00008 0.00040 2.04561 D61 -0.00091 -0.00001 0.00006 0.00022 0.00027 -0.00064 D62 0.00167 0.00002 0.00009 -0.00003 0.00006 0.00173 D63 -2.20960 0.00000 -0.00004 -0.00045 -0.00049 -2.21009 D64 2.09806 0.00004 0.00045 -0.00020 0.00025 2.09831 D65 2.21562 -0.00002 -0.00047 -0.00022 -0.00069 2.21493 D66 0.00435 -0.00004 -0.00060 -0.00064 -0.00124 0.00311 D67 -1.97117 0.00000 -0.00011 -0.00039 -0.00050 -1.97168 D68 -2.09309 -0.00003 -0.00006 -0.00059 -0.00065 -2.09374 D69 1.97882 -0.00005 -0.00019 -0.00101 -0.00120 1.97762 D70 0.00330 -0.00001 0.00029 -0.00076 -0.00046 0.00284 D71 -1.81597 0.00000 -0.00043 0.00027 -0.00016 -1.81612 D72 0.25644 0.00001 -0.00049 0.00047 -0.00002 0.25642 D73 2.35585 0.00002 -0.00008 0.00029 0.00021 2.35606 D74 1.81074 0.00003 0.00006 0.00106 0.00112 1.81186 D75 -0.26186 0.00001 -0.00001 0.00079 0.00077 -0.26108 D76 -2.36111 0.00000 0.00024 0.00078 0.00102 -2.36009 D77 -2.42335 0.00001 0.00051 -0.00002 0.00049 -2.42286 D78 1.64564 0.00000 0.00076 -0.00004 0.00072 1.64636 D79 -0.42431 0.00000 0.00049 0.00000 0.00048 -0.42383 D80 2.42570 0.00000 -0.00041 -0.00052 -0.00093 2.42477 D81 -1.64325 -0.00001 -0.00054 -0.00056 -0.00110 -1.64435 D82 0.42655 0.00000 -0.00028 -0.00055 -0.00083 0.42572 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.005126 0.001800 NO RMS Displacement 0.001084 0.001200 YES Predicted change in Energy=-1.155435D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.393413 0.207004 1.633034 2 6 0 -0.453064 1.274448 0.560446 3 6 0 -0.904835 -1.145889 -0.288982 4 6 0 -0.626187 -1.039438 1.195604 5 1 0 -0.174051 0.497794 2.647749 6 1 0 -0.242882 2.284231 0.963045 7 1 0 -1.078668 -2.191618 -0.608544 8 1 0 -0.629734 -1.936438 1.793726 9 6 0 -1.862428 1.196820 -0.090586 10 1 0 -1.944285 1.923641 -0.915877 11 1 0 -2.623975 1.489567 0.653853 12 6 0 -2.130770 -0.240299 -0.594682 13 1 0 -2.349929 -0.242235 -1.675434 14 1 0 -3.024729 -0.658983 -0.099227 15 6 0 0.289430 -0.532011 -1.069718 16 6 0 0.558885 0.916970 -0.562475 17 6 0 2.331844 -0.476603 0.084305 18 1 0 0.155821 -0.613278 -2.164637 19 1 0 0.579335 1.681485 -1.361635 20 1 0 3.368195 -0.545516 -0.272469 21 1 0 2.155364 -0.803916 1.118461 22 8 0 1.516771 -1.249810 -0.816383 23 8 0 1.916213 0.893381 -0.070154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514410 0.000000 3 C 2.405414 2.604546 0.000000 4 C 1.341323 2.405715 1.514256 0.000000 5 H 1.078112 2.244520 3.443854 2.162461 0.000000 6 H 2.187788 1.107215 3.710994 3.353772 2.456486 7 H 3.353749 3.711002 1.107198 2.187969 4.319110 8 H 2.162409 3.444123 2.244621 1.078133 2.619635 9 C 2.471559 1.554405 2.538627 2.860669 3.292071 10 H 3.442236 2.196525 3.300828 3.869829 4.226842 11 H 2.753029 2.183542 3.284815 3.268107 3.310795 12 C 2.860280 2.538401 1.554497 2.471339 3.858353 13 H 3.869848 3.301149 2.197074 3.442336 4.896121 14 H 3.267182 3.284324 2.183354 2.752151 4.124363 15 C 2.883970 2.544018 1.553275 2.495500 3.885212 16 C 2.496234 1.553314 2.544143 2.884921 3.319404 17 C 3.208256 3.323944 3.326165 3.209628 3.714863 18 H 3.923879 3.370510 2.219627 3.476258 4.949986 19 H 3.476834 2.219442 3.368589 3.923796 4.247808 20 H 4.283331 4.313704 4.315033 4.284190 4.707832 21 H 2.789805 3.381549 3.385655 2.792570 3.075605 22 O 3.430853 3.485368 2.480550 2.946967 4.232400 23 O 2.950649 2.481197 3.487810 3.435364 3.451476 6 7 8 9 10 6 H 0.000000 7 H 4.816810 0.000000 8 H 4.318997 2.457145 0.000000 9 C 2.217100 3.516258 3.858428 0.000000 10 H 2.560302 4.216528 4.895937 1.102758 0.000000 11 H 2.529169 4.187212 4.124781 1.104466 1.764781 12 C 3.516232 2.216925 3.291578 1.546425 2.195582 13 H 4.217138 2.560167 4.226638 2.195513 2.330771 14 H 4.186837 2.528938 3.309254 2.189754 2.916200 15 C 3.513787 2.199698 3.319125 2.928831 3.323158 16 C 2.199874 3.513833 3.886700 2.482690 2.721055 17 C 3.876029 3.879808 3.718088 4.519164 5.004679 18 H 4.282163 2.537035 4.246939 3.413425 3.522188 19 H 2.538401 4.279843 4.950507 2.795116 2.574102 20 H 4.751193 4.753651 4.710336 5.516179 5.893484 21 H 3.913105 3.920106 3.081454 4.648375 5.327778 22 O 4.330379 2.768846 3.448421 4.234591 4.696765 23 O 2.768330 4.333174 4.238368 3.790859 4.084131 11 12 13 14 15 11 H 0.000000 12 C 2.189641 0.000000 13 H 2.915445 1.102751 0.000000 14 H 2.311709 1.104506 1.764501 0.000000 15 C 3.942766 2.483571 2.723431 3.455666 0.000000 16 C 3.455130 2.928234 3.323196 3.942146 1.558668 17 C 5.361935 4.520153 5.007056 5.362818 2.346549 18 H 4.482534 2.798638 2.579879 3.792612 1.106031 19 H 3.789488 3.409713 3.518488 4.478922 2.251405 20 H 6.395760 5.516847 5.895527 6.396278 3.180343 21 H 5.321467 4.650104 5.330947 5.323263 2.888558 22 O 5.177988 3.791150 4.087119 4.635581 1.444223 23 O 4.636047 4.235378 4.697500 5.179148 2.382707 16 17 18 19 20 16 C 0.000000 17 C 2.346008 0.000000 18 H 2.251898 3.132331 0.000000 19 H 1.106146 3.133588 2.467816 0.000000 20 H 3.180439 1.098208 3.728840 3.731428 0.000000 21 H 2.887168 1.098980 3.848799 3.848631 1.863442 22 O 2.382635 1.439941 2.018700 3.125472 2.054177 23 O 1.444048 1.439952 3.123438 2.018978 2.054169 21 22 23 21 H 0.000000 22 O 2.085723 0.000000 23 O 2.085861 2.304274 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 -0.598989 0.666635 1.471092 2 6 0 -0.723139 1.302087 0.102068 3 6 0 -0.725324 -1.302449 0.095315 4 6 0 -0.600231 -0.674683 1.467624 5 1 0 -0.518038 1.303529 2.337198 6 1 0 -0.705188 2.408072 0.151041 7 1 0 -0.709496 -2.408718 0.137816 8 1 0 -0.521558 -1.316096 2.330626 9 6 0 -2.040403 0.775916 -0.533649 10 1 0 -2.157021 1.170731 -1.556682 11 1 0 -2.901127 1.157878 0.043503 12 6 0 -2.041818 -0.770504 -0.537410 13 1 0 -2.160375 -1.160031 -1.562238 14 1 0 -2.902871 -1.153825 0.038426 15 6 0 0.427378 -0.778094 -0.804125 16 6 0 0.427811 0.780572 -0.801326 17 6 0 2.326088 -0.000516 0.334544 18 1 0 0.406315 -1.231247 -1.812844 19 1 0 0.403856 1.236565 -1.808825 20 1 0 3.388691 -0.001323 0.057174 21 1 0 2.109196 -0.000630 1.411909 22 8 0 1.721523 -1.152054 -0.283430 23 8 0 1.723400 1.152219 -0.283059 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0275447 1.1689324 1.0613732 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 388.0187942902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\Product1PM6opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000326 0.000234 -0.000018 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114056357949 A.U. after 9 cycles NFock= 8 Conv=0.33D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080121 0.000059293 0.000019599 2 6 0.000046218 0.000031562 0.000073578 3 6 -0.000043102 -0.000050337 -0.000071871 4 6 -0.000038923 -0.000035161 0.000094356 5 1 -0.000059530 -0.000021346 0.000057287 6 1 -0.000007778 -0.000017011 -0.000044365 7 1 0.000005800 0.000019405 0.000004197 8 1 -0.000004904 -0.000009161 0.000037311 9 6 0.000034516 0.000035176 -0.000004103 10 1 0.000007222 -0.000005403 -0.000001928 11 1 0.000014990 0.000002825 0.000011211 12 6 0.000022904 -0.000055901 -0.000058760 13 1 0.000078710 -0.000018629 -0.000000678 14 1 0.000014068 0.000006121 0.000016938 15 6 0.000015202 -0.000026627 -0.000008250 16 6 -0.000073624 0.000059161 -0.000118316 17 6 -0.000001500 0.000010673 -0.000023302 18 1 -0.000051576 0.000055975 0.000001416 19 1 0.000015904 -0.000011115 0.000034177 20 1 0.000001159 0.000005450 -0.000000868 21 1 -0.000028473 0.000000598 0.000010630 22 8 0.000014118 -0.000001952 -0.000036033 23 8 -0.000041523 -0.000033594 0.000007774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118316 RMS 0.000039187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138866 RMS 0.000029405 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 8 9 10 11 12 13 14 15 DE= -1.52D-06 DEPred=-1.16D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 8.12D-03 DXNew= 1.6579D+00 2.4369D-02 Trust test= 1.32D+00 RLast= 8.12D-03 DXMaxT set to 9.86D-01 ITU= 1 1 1 1 1 1 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00277 0.00818 0.01016 0.01329 0.01487 Eigenvalues --- 0.01793 0.02274 0.02467 0.02895 0.03110 Eigenvalues --- 0.03164 0.03620 0.03944 0.04162 0.04408 Eigenvalues --- 0.04680 0.05170 0.05477 0.05690 0.05710 Eigenvalues --- 0.06226 0.06381 0.06887 0.07114 0.07372 Eigenvalues --- 0.07487 0.07735 0.07982 0.08669 0.08941 Eigenvalues --- 0.09061 0.09511 0.09756 0.11552 0.13496 Eigenvalues --- 0.16472 0.17375 0.18722 0.22202 0.22787 Eigenvalues --- 0.23889 0.23963 0.24477 0.24885 0.25351 Eigenvalues --- 0.25660 0.25765 0.26475 0.27025 0.27835 Eigenvalues --- 0.28350 0.28945 0.29340 0.31667 0.32345 Eigenvalues --- 0.35076 0.37439 0.43651 0.45847 0.52986 Eigenvalues --- 0.55106 0.60120 0.64561 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.90590792D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37512 -0.29673 -0.18741 0.08069 0.02833 Iteration 1 RMS(Cart)= 0.00062222 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86182 0.00007 0.00010 -0.00007 0.00004 2.86186 R2 2.53473 0.00008 -0.00007 0.00010 0.00004 2.53477 R3 2.03734 0.00004 -0.00005 0.00008 0.00003 2.03737 R4 2.09233 -0.00003 0.00002 -0.00007 -0.00006 2.09228 R5 2.93740 -0.00005 0.00006 0.00000 0.00006 2.93746 R6 2.93534 -0.00001 0.00004 0.00002 0.00007 2.93540 R7 2.86153 0.00014 0.00035 -0.00003 0.00032 2.86185 R8 2.09230 -0.00002 0.00003 -0.00007 -0.00004 2.09226 R9 2.93757 -0.00011 0.00005 0.00000 0.00005 2.93762 R10 2.93526 0.00000 0.00008 0.00008 0.00016 2.93543 R11 2.03738 0.00003 0.00006 0.00000 0.00006 2.03744 R12 2.08391 0.00000 0.00003 0.00000 0.00003 2.08394 R13 2.08714 0.00000 -0.00006 0.00000 -0.00006 2.08708 R14 2.92232 0.00003 -0.00001 0.00017 0.00016 2.92248 R15 2.08390 -0.00001 0.00004 -0.00003 0.00001 2.08390 R16 2.08721 -0.00001 -0.00007 -0.00001 -0.00007 2.08714 R17 2.94546 0.00002 0.00008 0.00002 0.00010 2.94555 R18 2.09010 0.00000 -0.00005 0.00000 -0.00005 2.09005 R19 2.72919 -0.00001 0.00000 -0.00008 -0.00008 2.72910 R20 2.09031 -0.00003 -0.00002 -0.00006 -0.00008 2.09023 R21 2.72885 -0.00005 0.00015 -0.00010 0.00006 2.72891 R22 2.07531 0.00000 -0.00001 0.00000 -0.00001 2.07530 R23 2.07677 0.00001 0.00001 0.00002 0.00003 2.07680 R24 2.72109 -0.00002 0.00004 -0.00002 0.00002 2.72111 R25 2.72112 -0.00003 -0.00004 -0.00002 -0.00006 2.72106 A1 2.00115 -0.00001 -0.00001 0.00000 -0.00001 2.00113 A2 2.07659 0.00005 -0.00003 0.00017 0.00015 2.07674 A3 2.20544 -0.00004 0.00004 -0.00017 -0.00013 2.20531 A4 1.95824 -0.00001 0.00007 0.00014 0.00021 1.95845 A5 1.87250 0.00002 -0.00006 0.00001 -0.00005 1.87246 A6 1.90089 0.00007 0.00021 0.00016 0.00038 1.90127 A7 1.94976 0.00001 0.00019 -0.00011 0.00008 1.94983 A8 1.92739 0.00001 -0.00014 -0.00002 -0.00015 1.92723 A9 1.85086 -0.00010 -0.00029 -0.00019 -0.00048 1.85038 A10 1.95871 -0.00001 -0.00028 0.00008 -0.00020 1.95850 A11 1.87231 0.00001 -0.00006 -0.00005 -0.00011 1.87220 A12 1.90025 0.00006 0.00032 0.00024 0.00056 1.90081 A13 1.94942 0.00001 0.00026 0.00007 0.00033 1.94974 A14 1.92721 0.00001 0.00004 -0.00006 -0.00002 1.92719 A15 1.85175 -0.00009 -0.00027 -0.00029 -0.00056 1.85119 A16 2.00093 -0.00002 0.00003 0.00004 0.00007 2.00100 A17 2.20531 -0.00001 0.00007 -0.00032 -0.00025 2.20507 A18 2.07694 0.00004 -0.00010 0.00028 0.00018 2.07712 A19 1.92606 -0.00001 -0.00050 0.00009 -0.00041 1.92565 A20 1.90672 0.00000 0.00010 -0.00004 0.00006 1.90678 A21 1.91800 0.00000 0.00007 0.00007 0.00014 1.91814 A22 1.85308 0.00001 0.00040 -0.00008 0.00032 1.85340 A23 1.93443 0.00000 -0.00001 -0.00012 -0.00013 1.93430 A24 1.92452 0.00000 -0.00005 0.00007 0.00002 1.92454 A25 1.91817 0.00003 -0.00001 -0.00008 -0.00009 1.91808 A26 1.92670 -0.00005 -0.00019 -0.00026 -0.00046 1.92625 A27 1.90631 -0.00001 0.00009 0.00011 0.00020 1.90651 A28 1.93434 0.00002 -0.00018 0.00022 0.00004 1.93438 A29 1.92463 -0.00002 0.00012 -0.00020 -0.00008 1.92455 A30 1.85262 0.00003 0.00019 0.00022 0.00040 1.85303 A31 1.91426 0.00000 -0.00016 0.00010 -0.00005 1.91420 A32 1.95592 0.00000 -0.00014 -0.00013 -0.00027 1.95565 A33 1.94852 0.00000 0.00022 0.00002 0.00024 1.94876 A34 1.99473 -0.00001 0.00013 -0.00037 -0.00025 1.99449 A35 1.83179 0.00001 -0.00002 0.00007 0.00005 1.83183 A36 1.81295 0.00001 0.00000 0.00034 0.00034 1.81329 A37 1.91408 0.00002 0.00018 -0.00006 0.00011 1.91419 A38 1.95549 -0.00001 0.00029 -0.00022 0.00008 1.95557 A39 1.94943 -0.00002 -0.00014 0.00002 -0.00012 1.94931 A40 1.99390 0.00001 0.00009 0.00011 0.00020 1.99410 A41 1.83201 -0.00001 -0.00007 -0.00006 -0.00013 1.83188 A42 1.81340 0.00001 -0.00042 0.00024 -0.00018 1.81321 A43 2.02479 0.00001 -0.00002 0.00003 0.00002 2.02481 A44 1.87262 0.00000 -0.00006 0.00002 -0.00004 1.87258 A45 1.87260 -0.00001 0.00000 0.00002 0.00002 1.87261 A46 1.91535 -0.00001 0.00007 0.00001 0.00008 1.91543 A47 1.91553 -0.00001 0.00008 -0.00009 -0.00001 1.91552 A48 1.85501 0.00001 -0.00008 0.00001 -0.00007 1.85494 A49 1.90062 -0.00002 -0.00007 -0.00007 -0.00013 1.90049 A50 1.90014 0.00001 -0.00004 0.00012 0.00009 1.90023 D1 -3.12923 0.00000 0.00014 -0.00006 0.00008 -3.12915 D2 1.00621 -0.00002 -0.00010 -0.00002 -0.00012 1.00610 D3 -0.98994 0.00005 0.00017 0.00012 0.00029 -0.98965 D4 0.01058 0.00002 0.00027 0.00055 0.00081 0.01140 D5 -2.13716 -0.00001 0.00003 0.00059 0.00062 -2.13655 D6 2.14987 0.00007 0.00029 0.00073 0.00102 2.15089 D7 0.00017 0.00001 0.00017 -0.00008 0.00009 0.00026 D8 3.14093 0.00000 0.00118 -0.00030 0.00088 -3.14138 D9 -3.13949 -0.00002 0.00004 -0.00074 -0.00070 -3.14019 D10 0.00128 -0.00002 0.00105 -0.00096 0.00008 0.00136 D11 -3.09372 -0.00001 0.00012 0.00023 0.00036 -3.09336 D12 1.15836 0.00000 -0.00013 0.00030 0.00017 1.15852 D13 -0.95523 -0.00001 -0.00018 0.00019 0.00002 -0.95521 D14 1.03650 -0.00001 -0.00004 0.00013 0.00008 1.03658 D15 -0.99461 -0.00001 -0.00030 0.00019 -0.00011 -0.99472 D16 -3.10820 -0.00002 -0.00034 0.00008 -0.00026 -3.10846 D17 -1.06427 0.00003 0.00020 0.00033 0.00053 -1.06374 D18 -3.09538 0.00003 -0.00006 0.00040 0.00034 -3.09504 D19 1.07422 0.00003 -0.00010 0.00029 0.00019 1.07441 D20 0.93769 -0.00003 -0.00017 0.00017 0.00001 0.93769 D21 -3.11215 0.00000 0.00032 0.00010 0.00042 -3.11173 D22 -1.08577 -0.00001 -0.00011 0.00027 0.00017 -1.08560 D23 3.09545 0.00001 -0.00003 0.00044 0.00042 3.09586 D24 -0.95440 0.00003 0.00046 0.00037 0.00083 -0.95357 D25 1.07199 0.00002 0.00003 0.00054 0.00058 1.07256 D26 -1.07250 -0.00003 -0.00005 0.00018 0.00013 -1.07237 D27 1.16084 -0.00001 0.00043 0.00011 0.00054 1.16138 D28 -3.09596 -0.00001 0.00001 0.00028 0.00029 -3.09567 D29 3.12922 0.00000 -0.00020 -0.00013 -0.00033 3.12889 D30 -0.01161 0.00000 -0.00113 0.00008 -0.00105 -0.01266 D31 -1.00648 0.00002 -0.00010 -0.00003 -0.00013 -1.00660 D32 2.13588 0.00002 -0.00103 0.00018 -0.00085 2.13503 D33 0.99030 -0.00005 -0.00029 -0.00027 -0.00056 0.98974 D34 -2.15053 -0.00005 -0.00122 -0.00006 -0.00128 -2.15181 D35 0.95590 -0.00001 -0.00016 0.00017 0.00002 0.95591 D36 3.09482 0.00000 -0.00052 0.00022 -0.00030 3.09452 D37 -1.15768 0.00001 -0.00036 0.00040 0.00004 -1.15764 D38 3.10911 0.00000 -0.00039 0.00028 -0.00011 3.10900 D39 -1.03516 0.00001 -0.00075 0.00032 -0.00043 -1.03558 D40 0.99553 0.00001 -0.00059 0.00050 -0.00008 0.99545 D41 -1.07315 -0.00003 -0.00037 0.00006 -0.00030 -1.07346 D42 1.06577 -0.00002 -0.00073 0.00011 -0.00062 1.06515 D43 3.09645 -0.00002 -0.00056 0.00029 -0.00028 3.09618 D44 -0.94043 0.00003 0.00025 0.00053 0.00077 -0.93966 D45 3.10784 0.00005 0.00031 0.00104 0.00135 3.10918 D46 1.08233 0.00004 0.00025 0.00068 0.00094 1.08326 D47 -3.09822 -0.00001 0.00036 0.00031 0.00066 -3.09756 D48 0.95005 0.00001 0.00042 0.00082 0.00124 0.95129 D49 -1.07546 0.00000 0.00036 0.00047 0.00083 -1.07463 D50 1.06969 0.00002 0.00019 0.00044 0.00062 1.07031 D51 -1.16523 0.00004 0.00025 0.00095 0.00120 -1.16403 D52 3.09245 0.00003 0.00019 0.00059 0.00079 3.09323 D53 -0.00032 0.00000 0.00019 -0.00026 -0.00007 -0.00038 D54 -2.13472 0.00003 0.00057 -0.00002 0.00054 -2.13417 D55 2.10222 0.00000 0.00037 -0.00030 0.00007 2.10229 D56 2.13321 -0.00001 -0.00040 -0.00018 -0.00057 2.13264 D57 -0.00119 0.00002 -0.00002 0.00006 0.00004 -0.00115 D58 -2.04744 -0.00001 -0.00022 -0.00021 -0.00044 -2.04787 D59 -2.10317 0.00000 0.00006 -0.00031 -0.00025 -2.10342 D60 2.04561 0.00003 0.00044 -0.00007 0.00037 2.04598 D61 -0.00064 0.00000 0.00024 -0.00035 -0.00011 -0.00074 D62 0.00173 0.00001 0.00001 -0.00044 -0.00042 0.00131 D63 -2.21009 0.00000 -0.00060 -0.00018 -0.00078 -2.21087 D64 2.09831 -0.00001 -0.00010 -0.00047 -0.00058 2.09773 D65 2.21493 0.00000 -0.00020 -0.00082 -0.00102 2.21391 D66 0.00311 -0.00002 -0.00082 -0.00056 -0.00138 0.00173 D67 -1.97168 -0.00002 -0.00032 -0.00086 -0.00118 -1.97285 D68 -2.09374 0.00000 -0.00015 -0.00055 -0.00070 -2.09444 D69 1.97762 -0.00001 -0.00077 -0.00029 -0.00106 1.97656 D70 0.00284 -0.00001 -0.00027 -0.00059 -0.00086 0.00198 D71 -1.81612 0.00001 0.00062 0.00024 0.00086 -1.81527 D72 0.25642 0.00001 0.00053 0.00041 0.00094 0.25736 D73 2.35606 0.00000 0.00067 0.00017 0.00084 2.35690 D74 1.81186 0.00002 -0.00001 0.00045 0.00045 1.81231 D75 -0.26108 0.00001 -0.00010 0.00055 0.00045 -0.26063 D76 -2.36009 0.00000 0.00002 0.00035 0.00037 -2.35972 D77 -2.42286 0.00000 -0.00055 -0.00010 -0.00065 -2.42351 D78 1.64636 -0.00002 -0.00053 -0.00016 -0.00069 1.64567 D79 -0.42383 -0.00001 -0.00062 -0.00006 -0.00068 -0.42451 D80 2.42477 0.00001 0.00033 -0.00027 0.00006 2.42483 D81 -1.64435 0.00002 0.00036 -0.00028 0.00008 -1.64427 D82 0.42572 0.00001 0.00043 -0.00030 0.00013 0.42585 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.002541 0.001800 NO RMS Displacement 0.000622 0.001200 YES Predicted change in Energy=-4.505979D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.393654 0.207170 1.633559 2 6 0 -0.453014 1.274497 0.560812 3 6 0 -0.904544 -1.146077 -0.288621 4 6 0 -0.626351 -1.039333 1.196203 5 1 0 -0.175223 0.498018 2.648476 6 1 0 -0.242864 2.284376 0.963104 7 1 0 -1.077954 -2.191949 -0.607873 8 1 0 -0.630759 -1.936055 1.794793 9 6 0 -1.862207 1.196649 -0.090647 10 1 0 -1.943337 1.923240 -0.916231 11 1 0 -2.624016 1.489575 0.653407 12 6 0 -2.130487 -0.240583 -0.594708 13 1 0 -2.348816 -0.242715 -1.675631 14 1 0 -3.024614 -0.659071 -0.099481 15 6 0 0.289303 -0.531817 -1.069864 16 6 0 0.558778 0.917114 -0.562330 17 6 0 2.331876 -0.476792 0.083613 18 1 0 0.154609 -0.612440 -2.164672 19 1 0 0.579515 1.681870 -1.361192 20 1 0 3.368252 -0.545393 -0.273131 21 1 0 2.155331 -0.804781 1.117559 22 8 0 1.516957 -1.249416 -0.817727 23 8 0 1.916127 0.893220 -0.069998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514430 0.000000 3 C 2.405632 2.604725 0.000000 4 C 1.341342 2.405738 1.514426 0.000000 5 H 1.078128 2.244645 3.444052 2.162421 0.000000 6 H 2.187929 1.107185 3.711152 3.353870 2.456854 7 H 3.353812 3.711148 1.107177 2.187957 4.319103 8 H 2.162320 3.444117 2.244913 1.078165 2.619350 9 C 2.471559 1.554439 2.538637 2.860583 3.291929 10 H 3.442069 2.196266 3.300560 3.869583 4.226656 11 H 2.753139 2.183593 3.284914 3.268129 3.310600 12 C 2.860463 2.538623 1.554524 2.471394 3.858346 13 H 3.869857 3.301162 2.196766 3.442225 4.896028 14 H 3.267377 3.284478 2.183494 2.752283 4.124215 15 C 2.884619 2.544191 1.553360 2.496208 3.886180 16 C 2.496613 1.553349 2.544207 2.885248 3.320192 17 C 3.209152 3.324206 3.325796 3.210205 3.716762 18 H 3.924145 3.370163 2.219491 3.476725 4.950586 19 H 3.477116 2.219497 3.368995 3.924198 4.248361 20 H 4.284129 4.313877 4.314841 4.284831 4.709640 21 H 2.790632 3.381838 3.384769 2.792661 3.077739 22 O 3.432329 3.485870 2.480786 2.948528 4.234568 23 O 2.950909 2.481154 3.487509 3.435436 3.452540 6 7 8 9 10 6 H 0.000000 7 H 4.816932 0.000000 8 H 4.319052 2.457289 0.000000 9 C 2.217163 3.516415 3.858132 0.000000 10 H 2.560064 4.216487 4.895576 1.102772 0.000000 11 H 2.529329 4.187452 4.124412 1.104434 1.764979 12 C 3.516436 2.217167 3.291432 1.546508 2.195571 13 H 4.217125 2.560218 4.226460 2.195616 2.330765 14 H 4.187016 2.529361 3.309003 2.189741 2.916261 15 C 3.513844 2.199743 3.320340 2.928387 3.321986 16 C 2.199769 3.513864 3.887364 2.482295 2.719948 17 C 3.876447 3.879028 3.719514 4.518971 5.003728 18 H 4.281648 2.537259 4.248072 3.412027 3.519895 19 H 2.538045 4.280324 4.951200 2.794947 2.573137 20 H 4.751424 4.753099 4.711936 5.515950 5.892428 21 H 3.913833 3.918607 3.082324 4.648235 5.327052 22 O 4.330822 2.768748 3.451002 4.234457 4.695645 23 O 2.768367 4.332678 4.238970 3.790554 4.083199 11 12 13 14 15 11 H 0.000000 12 C 2.189705 0.000000 13 H 2.915644 1.102754 0.000000 14 H 2.311709 1.104467 1.764740 0.000000 15 C 3.942475 2.483138 2.722169 3.455414 0.000000 16 C 3.454838 2.928047 3.322460 3.941991 1.558720 17 C 5.362101 4.519801 5.005857 5.362718 2.346410 18 H 4.481159 2.797271 2.577401 3.791392 1.106005 19 H 3.789221 3.409903 3.518241 4.479026 2.251556 20 H 6.395846 5.516562 5.894361 6.396235 3.180393 21 H 5.321810 4.649561 5.329650 5.322993 2.888146 22 O 5.178220 3.790953 4.085785 4.635758 1.444180 23 O 4.635930 4.235082 4.696610 5.178939 2.382650 16 17 18 19 20 16 C 0.000000 17 C 2.346081 0.000000 18 H 2.251752 3.132679 0.000000 19 H 1.106102 3.133377 2.467789 0.000000 20 H 3.180520 1.098202 3.729601 3.731170 0.000000 21 H 2.887201 1.098994 3.848756 3.848485 1.863459 22 O 2.382685 1.439950 2.018908 3.125154 2.054150 23 O 1.444077 1.439923 3.123719 2.018832 2.054151 21 22 23 21 H 0.000000 22 O 2.085798 0.000000 23 O 2.085837 2.304198 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 -0.599961 0.667973 1.470821 2 6 0 -0.723344 1.302252 0.101162 3 6 0 -0.724953 -1.302468 0.096485 4 6 0 -0.600969 -0.673366 1.468470 5 1 0 -0.520357 1.305498 2.336608 6 1 0 -0.705557 2.408262 0.148973 7 1 0 -0.708603 -2.408661 0.140192 8 1 0 -0.523483 -1.313848 2.332310 9 6 0 -2.040064 0.775130 -0.534977 10 1 0 -2.155560 1.168966 -1.558529 11 1 0 -2.901302 1.157430 0.041123 12 6 0 -2.041225 -0.771375 -0.537482 13 1 0 -2.158484 -1.161794 -1.562124 14 1 0 -2.902628 -1.154276 0.038032 15 6 0 0.427609 -0.778549 -0.803537 16 6 0 0.427862 0.780170 -0.801638 17 6 0 2.326058 -0.000387 0.334881 18 1 0 0.405808 -1.232028 -1.812065 19 1 0 0.404458 1.235759 -1.809285 20 1 0 3.388742 -0.000979 0.057841 21 1 0 2.108813 -0.000410 1.412189 22 8 0 1.721983 -1.152111 -0.283247 23 8 0 1.723277 1.152087 -0.283049 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0271396 1.1688574 1.0613985 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 388.0119558507 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\Product1PM6opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000352 0.000144 -0.000059 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114057001026 A.U. after 8 cycles NFock= 7 Conv=0.81D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053593 0.000053630 -0.000037831 2 6 0.000044387 -0.000023735 0.000023303 3 6 0.000006516 -0.000011632 0.000035595 4 6 -0.000043147 -0.000002337 0.000000636 5 1 -0.000037877 -0.000012457 0.000038918 6 1 -0.000014045 -0.000017459 -0.000020982 7 1 -0.000007059 0.000027084 -0.000004626 8 1 0.000013859 -0.000009118 -0.000002262 9 6 0.000032215 0.000023048 -0.000025771 10 1 -0.000031690 -0.000000014 0.000005132 11 1 0.000009134 0.000006950 0.000005913 12 6 0.000065778 -0.000038316 -0.000030031 13 1 0.000031771 -0.000003794 0.000007227 14 1 0.000009067 -0.000004111 0.000006129 15 6 -0.000028892 -0.000007259 0.000064050 16 6 -0.000009306 -0.000001547 -0.000033869 17 6 -0.000001951 0.000002004 -0.000019191 18 1 -0.000017785 0.000028348 -0.000012263 19 1 -0.000005374 -0.000008712 0.000014244 20 1 0.000004316 0.000004596 -0.000000021 21 1 -0.000030607 -0.000000364 0.000003005 22 8 -0.000015424 0.000004787 -0.000030511 23 8 -0.000027475 -0.000009594 0.000013207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065778 RMS 0.000024501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091176 RMS 0.000016085 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 8 9 10 11 12 13 14 15 16 DE= -6.43D-07 DEPred=-4.51D-07 R= 1.43D+00 Trust test= 1.43D+00 RLast= 5.91D-03 DXMaxT set to 9.86D-01 ITU= 0 1 1 1 1 1 1 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00284 0.00774 0.00891 0.01271 0.01459 Eigenvalues --- 0.01805 0.02277 0.02439 0.02936 0.03107 Eigenvalues --- 0.03170 0.03615 0.03979 0.04210 0.04459 Eigenvalues --- 0.04643 0.05124 0.05468 0.05608 0.05739 Eigenvalues --- 0.06339 0.06480 0.06846 0.07151 0.07331 Eigenvalues --- 0.07382 0.07602 0.08001 0.08715 0.08939 Eigenvalues --- 0.09018 0.09151 0.09913 0.11444 0.12446 Eigenvalues --- 0.16438 0.17422 0.18648 0.22250 0.22773 Eigenvalues --- 0.23885 0.23976 0.24507 0.24864 0.25413 Eigenvalues --- 0.25652 0.25805 0.26496 0.27002 0.27774 Eigenvalues --- 0.28341 0.28858 0.29406 0.31561 0.32318 Eigenvalues --- 0.35669 0.37281 0.42996 0.45961 0.52565 Eigenvalues --- 0.55912 0.61171 0.64721 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-9.64591141D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.63753 -0.62743 -0.17217 0.17575 -0.01368 Iteration 1 RMS(Cart)= 0.00049554 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86186 -0.00001 0.00002 -0.00008 -0.00007 2.86179 R2 2.53477 0.00003 0.00003 -0.00001 0.00003 2.53480 R3 2.03737 0.00003 0.00007 0.00001 0.00008 2.03744 R4 2.09228 -0.00003 -0.00010 0.00003 -0.00007 2.09220 R5 2.93746 -0.00002 0.00000 0.00004 0.00004 2.93750 R6 2.93540 -0.00004 -0.00003 -0.00004 -0.00008 2.93533 R7 2.86185 -0.00001 0.00016 -0.00007 0.00009 2.86194 R8 2.09226 -0.00002 -0.00008 0.00001 -0.00007 2.09219 R9 2.93762 -0.00009 -0.00001 -0.00007 -0.00008 2.93754 R10 2.93543 -0.00005 0.00007 -0.00012 -0.00005 2.93537 R11 2.03744 0.00001 0.00006 -0.00001 0.00004 2.03748 R12 2.08394 0.00000 0.00002 -0.00006 -0.00004 2.08390 R13 2.08708 0.00000 -0.00001 0.00000 -0.00001 2.08707 R14 2.92248 0.00000 0.00012 -0.00004 0.00008 2.92256 R15 2.08390 -0.00001 0.00000 0.00000 -0.00001 2.08390 R16 2.08714 0.00000 -0.00002 -0.00001 -0.00003 2.08711 R17 2.94555 -0.00002 -0.00004 -0.00001 -0.00005 2.94551 R18 2.09005 0.00001 0.00000 0.00006 0.00006 2.09011 R19 2.72910 -0.00003 -0.00007 -0.00007 -0.00013 2.72897 R20 2.09023 -0.00002 -0.00009 0.00001 -0.00008 2.09015 R21 2.72891 -0.00004 0.00002 0.00002 0.00005 2.72896 R22 2.07530 0.00000 -0.00001 -0.00001 -0.00002 2.07528 R23 2.07680 0.00001 0.00002 0.00001 0.00003 2.07683 R24 2.72111 -0.00002 0.00003 -0.00001 0.00002 2.72113 R25 2.72106 -0.00001 -0.00003 0.00004 0.00001 2.72107 A1 2.00113 -0.00001 -0.00003 -0.00001 -0.00004 2.00109 A2 2.07674 0.00003 0.00023 0.00010 0.00033 2.07707 A3 2.20531 -0.00002 -0.00020 -0.00009 -0.00029 2.20502 A4 1.95845 0.00000 0.00018 -0.00002 0.00016 1.95861 A5 1.87246 0.00001 -0.00015 0.00004 -0.00011 1.87235 A6 1.90127 0.00002 0.00023 0.00002 0.00025 1.90152 A7 1.94983 0.00000 -0.00001 -0.00005 -0.00007 1.94977 A8 1.92723 0.00001 -0.00011 0.00004 -0.00007 1.92716 A9 1.85038 -0.00003 -0.00016 -0.00002 -0.00017 1.85020 A10 1.95850 0.00000 -0.00003 0.00004 0.00001 1.95851 A11 1.87220 0.00001 -0.00011 0.00008 -0.00003 1.87217 A12 1.90081 0.00002 0.00025 0.00013 0.00038 1.90118 A13 1.94974 0.00000 0.00017 -0.00010 0.00007 1.94982 A14 1.92719 0.00001 0.00001 0.00005 0.00006 1.92725 A15 1.85119 -0.00004 -0.00030 -0.00021 -0.00051 1.85069 A16 2.00100 -0.00001 0.00008 -0.00001 0.00007 2.00107 A17 2.20507 0.00001 -0.00011 0.00015 0.00004 2.20510 A18 2.07712 0.00000 0.00003 -0.00014 -0.00011 2.07701 A19 1.92565 0.00002 -0.00009 0.00012 0.00003 1.92567 A20 1.90678 0.00000 0.00011 -0.00028 -0.00017 1.90661 A21 1.91814 -0.00002 0.00005 -0.00009 -0.00004 1.91810 A22 1.85340 -0.00001 -0.00008 0.00025 0.00017 1.85357 A23 1.93430 0.00000 -0.00008 0.00012 0.00004 1.93434 A24 1.92454 0.00001 0.00009 -0.00011 -0.00002 1.92452 A25 1.91808 0.00003 -0.00001 0.00007 0.00006 1.91815 A26 1.92625 -0.00002 -0.00020 0.00004 -0.00016 1.92609 A27 1.90651 -0.00002 0.00009 -0.00006 0.00003 1.90654 A28 1.93438 0.00000 0.00004 -0.00016 -0.00012 1.93426 A29 1.92455 -0.00001 -0.00002 0.00007 0.00004 1.92460 A30 1.85303 0.00001 0.00011 0.00004 0.00015 1.85317 A31 1.91420 0.00001 0.00001 -0.00001 0.00000 1.91420 A32 1.95565 0.00001 -0.00002 -0.00004 -0.00006 1.95559 A33 1.94876 -0.00002 0.00009 0.00020 0.00028 1.94905 A34 1.99449 -0.00001 -0.00023 0.00002 -0.00021 1.99428 A35 1.83183 0.00001 0.00002 -0.00002 0.00001 1.83184 A36 1.81329 0.00000 0.00014 -0.00014 0.00000 1.81329 A37 1.91419 0.00000 0.00008 0.00000 0.00008 1.91427 A38 1.95557 -0.00001 0.00004 -0.00004 0.00000 1.95557 A39 1.94931 -0.00002 -0.00026 0.00000 -0.00026 1.94905 A40 1.99410 0.00000 0.00015 -0.00002 0.00013 1.99422 A41 1.83188 0.00000 -0.00007 0.00003 -0.00003 1.83185 A42 1.81321 0.00001 0.00002 0.00005 0.00007 1.81328 A43 2.02481 0.00001 0.00009 0.00005 0.00014 2.02494 A44 1.87258 0.00000 0.00002 0.00002 0.00003 1.87261 A45 1.87261 -0.00001 0.00001 0.00001 0.00002 1.87263 A46 1.91543 -0.00002 0.00001 -0.00004 -0.00003 1.91540 A47 1.91552 -0.00001 -0.00004 -0.00004 -0.00008 1.91544 A48 1.85494 0.00001 -0.00010 0.00000 -0.00010 1.85484 A49 1.90049 -0.00002 -0.00014 -0.00005 -0.00019 1.90030 A50 1.90023 -0.00001 -0.00001 -0.00004 -0.00006 1.90017 D1 -3.12915 0.00000 0.00008 0.00006 0.00013 -3.12901 D2 1.00610 -0.00001 0.00008 0.00011 0.00019 1.00629 D3 -0.98965 0.00002 0.00022 0.00010 0.00033 -0.98932 D4 0.01140 0.00001 0.00091 -0.00001 0.00090 0.01230 D5 -2.13655 0.00001 0.00091 0.00005 0.00096 -2.13559 D6 2.15089 0.00003 0.00106 0.00004 0.00110 2.15199 D7 0.00026 0.00000 0.00000 -0.00015 -0.00015 0.00011 D8 -3.14138 0.00000 0.00041 -0.00037 0.00004 -3.14133 D9 -3.14019 -0.00001 -0.00090 -0.00008 -0.00098 -3.14117 D10 0.00136 -0.00002 -0.00049 -0.00030 -0.00079 0.00057 D11 -3.09336 0.00000 -0.00008 -0.00021 -0.00029 -3.09365 D12 1.15852 0.00000 0.00001 -0.00041 -0.00040 1.15812 D13 -0.95521 0.00000 -0.00021 -0.00004 -0.00024 -0.95546 D14 1.03658 0.00000 -0.00020 -0.00017 -0.00037 1.03621 D15 -0.99472 0.00000 -0.00011 -0.00037 -0.00048 -0.99520 D16 -3.10846 0.00000 -0.00033 0.00000 -0.00032 -3.10878 D17 -1.06374 0.00001 0.00004 -0.00017 -0.00013 -1.06387 D18 -3.09504 0.00001 0.00013 -0.00038 -0.00025 -3.09529 D19 1.07441 0.00001 -0.00009 0.00000 -0.00009 1.07432 D20 0.93769 0.00000 -0.00006 0.00019 0.00013 0.93782 D21 -3.11173 0.00000 0.00024 0.00012 0.00036 -3.11138 D22 -1.08560 0.00000 0.00012 0.00015 0.00027 -1.08533 D23 3.09586 0.00001 0.00025 0.00020 0.00045 3.09631 D24 -0.95357 0.00001 0.00055 0.00013 0.00068 -0.95288 D25 1.07256 0.00001 0.00044 0.00016 0.00060 1.07316 D26 -1.07237 -0.00001 0.00008 0.00015 0.00022 -1.07215 D27 1.16138 -0.00001 0.00038 0.00008 0.00045 1.16184 D28 -3.09567 -0.00001 0.00026 0.00011 0.00037 -3.09531 D29 3.12889 0.00001 -0.00015 0.00021 0.00006 3.12895 D30 -0.01266 0.00001 -0.00052 0.00041 -0.00011 -0.01277 D31 -1.00660 0.00001 -0.00003 0.00016 0.00014 -1.00647 D32 2.13503 0.00001 -0.00041 0.00037 -0.00004 2.13499 D33 0.98974 -0.00002 -0.00031 0.00003 -0.00028 0.98946 D34 -2.15181 -0.00002 -0.00069 0.00023 -0.00046 -2.15227 D35 0.95591 0.00000 -0.00012 -0.00008 -0.00021 0.95571 D36 3.09452 0.00000 -0.00021 -0.00021 -0.00042 3.09410 D37 -1.15764 0.00000 -0.00014 -0.00017 -0.00031 -1.15795 D38 3.10900 0.00001 -0.00013 -0.00004 -0.00017 3.10883 D39 -1.03558 0.00001 -0.00021 -0.00016 -0.00038 -1.03596 D40 0.99545 0.00001 -0.00015 -0.00013 -0.00028 0.99517 D41 -1.07346 -0.00001 -0.00021 -0.00017 -0.00038 -1.07383 D42 1.06515 -0.00001 -0.00029 -0.00029 -0.00059 1.06456 D43 3.09618 -0.00001 -0.00023 -0.00026 -0.00049 3.09569 D44 -0.93966 0.00001 0.00040 0.00026 0.00066 -0.93900 D45 3.10918 0.00002 0.00071 0.00027 0.00098 3.11016 D46 1.08326 0.00002 0.00049 0.00035 0.00083 1.08410 D47 -3.09756 -0.00001 0.00026 0.00009 0.00035 -3.09720 D48 0.95129 0.00000 0.00057 0.00010 0.00068 0.95197 D49 -1.07463 0.00000 0.00035 0.00018 0.00053 -1.07410 D50 1.07031 0.00002 0.00023 0.00031 0.00054 1.07086 D51 -1.16403 0.00002 0.00054 0.00032 0.00087 -1.16316 D52 3.09323 0.00003 0.00032 0.00040 0.00072 3.09395 D53 -0.00038 0.00000 0.00016 0.00004 0.00020 -0.00018 D54 -2.13417 0.00000 0.00039 0.00005 0.00044 -2.13373 D55 2.10229 -0.00001 0.00025 0.00006 0.00031 2.10260 D56 2.13264 0.00001 0.00003 0.00021 0.00024 2.13287 D57 -0.00115 0.00002 0.00025 0.00022 0.00047 -0.00068 D58 -2.04787 0.00001 0.00011 0.00022 0.00034 -2.04754 D59 -2.10342 0.00001 -0.00007 0.00052 0.00046 -2.10296 D60 2.04598 0.00001 0.00016 0.00053 0.00069 2.04667 D61 -0.00074 0.00000 0.00002 0.00054 0.00056 -0.00019 D62 0.00131 -0.00001 -0.00016 -0.00033 -0.00049 0.00082 D63 -2.21087 0.00000 -0.00040 -0.00025 -0.00065 -2.21152 D64 2.09773 -0.00002 -0.00046 -0.00031 -0.00077 2.09696 D65 2.21391 0.00000 -0.00035 -0.00038 -0.00073 2.21318 D66 0.00173 0.00000 -0.00060 -0.00030 -0.00090 0.00083 D67 -1.97285 -0.00002 -0.00065 -0.00036 -0.00102 -1.97387 D68 -2.09444 0.00000 -0.00028 -0.00055 -0.00083 -2.09527 D69 1.97656 0.00000 -0.00053 -0.00046 -0.00099 1.97557 D70 0.00198 -0.00001 -0.00058 -0.00053 -0.00111 0.00087 D71 -1.81527 0.00000 0.00077 0.00045 0.00121 -1.81405 D72 0.25736 0.00001 0.00084 0.00052 0.00137 0.25873 D73 2.35690 0.00000 0.00065 0.00048 0.00114 2.35804 D74 1.81231 0.00001 0.00003 0.00037 0.00040 1.81271 D75 -0.26063 0.00001 0.00011 0.00036 0.00047 -0.26017 D76 -2.35972 0.00000 -0.00004 0.00035 0.00031 -2.35941 D77 -2.42351 -0.00001 -0.00076 -0.00035 -0.00111 -2.42463 D78 1.64567 -0.00002 -0.00089 -0.00040 -0.00129 1.64438 D79 -0.42451 -0.00001 -0.00079 -0.00033 -0.00112 -0.42563 D80 2.42483 0.00001 0.00039 -0.00002 0.00037 2.42519 D81 -1.64427 0.00002 0.00047 0.00003 0.00050 -1.64377 D82 0.42585 0.00000 0.00041 -0.00004 0.00036 0.42621 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002536 0.001800 NO RMS Displacement 0.000496 0.001200 YES Predicted change in Energy=-1.947783D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.393703 0.207527 1.633805 2 6 0 -0.452885 1.274610 0.560856 3 6 0 -0.904197 -1.146173 -0.288295 4 6 0 -0.626182 -1.039080 1.196582 5 1 0 -0.176281 0.498358 2.648987 6 1 0 -0.242828 2.284604 0.962801 7 1 0 -1.077473 -2.192091 -0.607340 8 1 0 -0.630714 -1.935742 1.795302 9 6 0 -1.862063 1.196560 -0.090661 10 1 0 -1.943299 1.923130 -0.916225 11 1 0 -2.623812 1.489272 0.653531 12 6 0 -2.130080 -0.240778 -0.594690 13 1 0 -2.347901 -0.242913 -1.675713 14 1 0 -3.024323 -0.659319 -0.099751 15 6 0 0.289176 -0.531659 -1.070011 16 6 0 0.558755 0.917181 -0.562353 17 6 0 2.331636 -0.477116 0.083257 18 1 0 0.153724 -0.611835 -2.164791 19 1 0 0.579685 1.682061 -1.361032 20 1 0 3.368200 -0.545554 -0.272937 21 1 0 2.154335 -0.805712 1.116899 22 8 0 1.517124 -1.249034 -0.819070 23 8 0 1.916020 0.893013 -0.069732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514394 0.000000 3 C 2.405738 2.604789 0.000000 4 C 1.341357 2.405689 1.514471 0.000000 5 H 1.078169 2.244854 3.444121 2.162315 0.000000 6 H 2.187981 1.107147 3.711184 3.353877 2.457301 7 H 3.353869 3.711173 1.107140 2.187975 4.319065 8 H 2.162373 3.444102 2.244903 1.078187 2.619185 9 C 2.471447 1.554460 2.538693 2.860504 3.291658 10 H 3.441976 2.196288 3.300704 3.869553 4.226472 11 H 2.752670 2.183481 3.284765 3.267719 3.309706 12 C 2.860450 2.538636 1.554480 2.471367 3.858121 13 H 3.869715 3.300939 2.196608 3.442133 4.895758 14 H 3.267537 3.284627 2.183464 2.752413 4.123968 15 C 2.885021 2.544207 1.553334 2.496558 3.886970 16 C 2.496777 1.553309 2.544162 2.885288 3.320902 17 C 3.209425 3.324185 3.325102 3.209982 3.718087 18 H 3.924330 3.369837 2.219448 3.477014 4.951150 19 H 3.477181 2.219430 3.369210 3.924298 4.248869 20 H 4.284240 4.313803 4.314435 4.284641 4.710705 21 H 2.790402 3.381497 3.383061 2.791431 3.078906 22 O 3.433573 3.486246 2.480946 2.949694 4.236557 23 O 2.950721 2.480921 3.487072 3.435015 3.453247 6 7 8 9 10 6 H 0.000000 7 H 4.816926 0.000000 8 H 4.319124 2.457233 0.000000 9 C 2.217103 3.516460 3.858029 0.000000 10 H 2.559884 4.216646 4.895523 1.102751 0.000000 11 H 2.529285 4.187289 4.123929 1.104429 1.765068 12 C 3.516398 2.217152 3.291362 1.546551 2.195625 13 H 4.216804 2.560215 4.226386 2.195567 2.330722 14 H 4.187173 2.529281 3.309055 2.189799 2.916211 15 C 3.513787 2.199734 3.320793 2.928088 3.321684 16 C 2.199654 3.513806 3.887485 2.482117 2.719822 17 C 3.876669 3.878155 3.719436 4.518689 5.003520 18 H 4.281174 2.537461 4.248577 3.411115 3.518873 19 H 2.537673 4.280570 4.951364 2.794939 2.573211 20 H 4.751460 4.752570 4.711852 5.515780 5.892389 21 H 3.914102 3.916584 3.081184 4.647445 5.326423 22 O 4.331177 2.768776 3.452494 4.234432 4.695380 23 O 2.768263 4.332192 4.238639 3.790315 4.083141 11 12 13 14 15 11 H 0.000000 12 C 2.189726 0.000000 13 H 2.915814 1.102751 0.000000 14 H 2.311771 1.104451 1.764822 0.000000 15 C 3.942113 2.482608 2.721107 3.454994 0.000000 16 C 3.454619 2.927755 3.321752 3.941802 1.558694 17 C 5.361749 4.519113 5.004687 5.362181 2.346198 18 H 4.480211 2.796187 2.575545 3.790334 1.106037 19 H 3.789198 3.409900 3.517856 4.479036 2.251588 20 H 6.395550 5.516113 5.893486 6.395881 3.180552 21 H 5.320934 4.648108 5.327810 5.321670 2.887300 22 O 5.178245 3.790650 4.084671 4.635723 1.444110 23 O 4.635591 4.234618 4.695799 5.178574 2.382619 16 17 18 19 20 16 C 0.000000 17 C 2.346057 0.000000 18 H 2.251610 3.132917 0.000000 19 H 1.106060 3.133265 2.467677 0.000000 20 H 3.180619 1.098191 3.730463 3.731225 0.000000 21 H 2.886888 1.099012 3.848314 3.848205 1.863544 22 O 2.382617 1.439958 2.018873 3.124714 2.054173 23 O 1.444101 1.439929 3.124024 2.018872 2.054165 21 22 23 21 H 0.000000 22 O 2.085797 0.000000 23 O 2.085798 2.304125 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 -0.600624 0.669412 1.470322 2 6 0 -0.723576 1.302312 0.100026 3 6 0 -0.724438 -1.302476 0.097768 4 6 0 -0.601144 -0.671944 1.469209 5 1 0 -0.522370 1.307539 2.335839 6 1 0 -0.706101 2.408341 0.146591 7 1 0 -0.707757 -2.408583 0.142577 8 1 0 -0.523879 -1.311645 2.333675 9 6 0 -2.039987 0.774214 -0.535993 10 1 0 -2.155421 1.167178 -1.559865 11 1 0 -2.901361 1.156656 0.039799 12 6 0 -2.040564 -0.772336 -0.537192 13 1 0 -2.156990 -1.163543 -1.561624 14 1 0 -2.902108 -1.155115 0.038165 15 6 0 0.427770 -0.779043 -0.802942 16 6 0 0.427814 0.779651 -0.802135 17 6 0 2.325771 -0.000126 0.335270 18 1 0 0.405486 -1.233036 -1.811263 19 1 0 0.404714 1.234641 -1.810014 20 1 0 3.388632 -0.000362 0.058955 21 1 0 2.107643 -0.000127 1.412418 22 8 0 1.722459 -1.152058 -0.283234 23 8 0 1.722964 1.152067 -0.283172 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269353 1.1689182 1.0615084 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 388.0154403791 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\Product1PM6opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000379 0.000083 -0.000095 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114057283066 A.U. after 8 cycles NFock= 7 Conv=0.83D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020437 0.000011326 -0.000023241 2 6 0.000008124 -0.000013000 0.000001434 3 6 0.000028291 0.000016004 0.000063240 4 6 -0.000029971 -0.000012428 -0.000041953 5 1 -0.000008716 0.000006175 0.000005851 6 1 -0.000006653 -0.000005038 0.000001925 7 1 -0.000006591 0.000011553 -0.000006040 8 1 0.000013799 0.000004680 -0.000005139 9 6 0.000021270 -0.000007051 -0.000001266 10 1 -0.000037702 0.000001182 0.000003950 11 1 -0.000006063 0.000012849 -0.000005102 12 6 0.000022550 -0.000009191 -0.000027604 13 1 0.000007897 -0.000005347 0.000002571 14 1 0.000001720 0.000001459 0.000004301 15 6 -0.000024217 -0.000007739 0.000027974 16 6 0.000031070 -0.000003433 0.000027348 17 6 0.000001984 -0.000002600 -0.000008900 18 1 -0.000011503 0.000012558 -0.000007506 19 1 -0.000004402 -0.000003833 -0.000003298 20 1 0.000002195 0.000000949 0.000000345 21 1 -0.000014021 -0.000000446 0.000000391 22 8 -0.000001130 -0.000003889 -0.000005913 23 8 -0.000008368 -0.000004739 -0.000003367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063240 RMS 0.000015928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046095 RMS 0.000008011 Search for a local minimum. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 8 9 10 11 12 13 14 15 16 17 DE= -2.82D-07 DEPred=-1.95D-07 R= 1.45D+00 Trust test= 1.45D+00 RLast= 5.71D-03 DXMaxT set to 9.86D-01 ITU= 0 0 1 1 1 1 1 1 1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00281 0.00635 0.00906 0.01184 0.01517 Eigenvalues --- 0.01795 0.02251 0.02409 0.02955 0.03074 Eigenvalues --- 0.03191 0.03612 0.04047 0.04181 0.04455 Eigenvalues --- 0.04549 0.04999 0.05475 0.05588 0.05763 Eigenvalues --- 0.06405 0.06496 0.06867 0.07054 0.07231 Eigenvalues --- 0.07551 0.07708 0.07906 0.08676 0.08930 Eigenvalues --- 0.09070 0.09225 0.09866 0.11485 0.12653 Eigenvalues --- 0.16533 0.17302 0.18393 0.22168 0.22763 Eigenvalues --- 0.23873 0.23971 0.24488 0.24868 0.25539 Eigenvalues --- 0.25662 0.25776 0.26480 0.27025 0.27780 Eigenvalues --- 0.28291 0.28877 0.29417 0.31602 0.32335 Eigenvalues --- 0.35796 0.37570 0.43262 0.46154 0.49230 Eigenvalues --- 0.55418 0.60677 0.66676 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.43762059D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.29965 -0.22250 -0.19527 0.11863 -0.00052 Iteration 1 RMS(Cart)= 0.00030530 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86179 -0.00002 -0.00003 -0.00002 -0.00004 2.86175 R2 2.53480 0.00001 0.00003 -0.00001 0.00002 2.53482 R3 2.03744 0.00001 0.00004 0.00000 0.00003 2.03748 R4 2.09220 -0.00001 -0.00003 0.00000 -0.00003 2.09217 R5 2.93750 0.00001 0.00001 -0.00001 0.00000 2.93750 R6 2.93533 -0.00001 -0.00002 -0.00004 -0.00006 2.93527 R7 2.86194 -0.00005 -0.00001 -0.00006 -0.00008 2.86186 R8 2.09219 -0.00001 -0.00003 0.00001 -0.00002 2.09217 R9 2.93754 -0.00002 -0.00003 0.00003 0.00000 2.93754 R10 2.93537 -0.00003 -0.00001 -0.00006 -0.00007 2.93530 R11 2.03748 -0.00001 0.00001 -0.00001 0.00000 2.03748 R12 2.08390 0.00000 -0.00003 0.00003 0.00000 2.08390 R13 2.08707 0.00000 0.00000 0.00002 0.00003 2.08709 R14 2.92256 0.00000 0.00005 -0.00001 0.00004 2.92260 R15 2.08390 0.00000 -0.00001 -0.00001 -0.00002 2.08388 R16 2.08711 0.00000 0.00000 0.00000 0.00000 2.08711 R17 2.94551 -0.00001 0.00000 0.00005 0.00005 2.94556 R18 2.09011 0.00001 0.00001 0.00002 0.00003 2.09014 R19 2.72897 -0.00001 -0.00004 0.00000 -0.00004 2.72893 R20 2.09015 0.00000 -0.00005 0.00001 -0.00003 2.09012 R21 2.72896 -0.00001 -0.00001 -0.00002 -0.00003 2.72892 R22 2.07528 0.00000 -0.00001 0.00000 -0.00001 2.07527 R23 2.07683 0.00000 0.00001 0.00000 0.00001 2.07685 R24 2.72113 -0.00001 -0.00001 -0.00001 -0.00002 2.72111 R25 2.72107 0.00000 0.00001 0.00002 0.00003 2.72110 A1 2.00109 0.00000 0.00000 0.00001 0.00001 2.00110 A2 2.07707 0.00000 0.00012 -0.00013 0.00000 2.07707 A3 2.20502 0.00000 -0.00012 0.00012 0.00000 2.20502 A4 1.95861 0.00000 0.00007 -0.00002 0.00005 1.95866 A5 1.87235 0.00000 0.00000 0.00000 -0.00001 1.87234 A6 1.90152 -0.00001 0.00002 -0.00005 -0.00003 1.90149 A7 1.94977 0.00000 -0.00004 -0.00002 -0.00007 1.94970 A8 1.92716 0.00000 -0.00003 0.00007 0.00004 1.92720 A9 1.85020 0.00001 -0.00003 0.00004 0.00001 1.85021 A10 1.95851 0.00000 0.00004 0.00002 0.00006 1.95856 A11 1.87217 0.00001 -0.00002 0.00004 0.00002 1.87219 A12 1.90118 0.00000 0.00009 0.00008 0.00017 1.90135 A13 1.94982 -0.00001 -0.00001 -0.00006 -0.00006 1.94976 A14 1.92725 0.00000 0.00001 0.00000 0.00001 1.92725 A15 1.85069 0.00000 -0.00011 -0.00008 -0.00020 1.85049 A16 2.00107 0.00000 0.00002 -0.00001 0.00001 2.00108 A17 2.20510 0.00000 -0.00006 -0.00001 -0.00007 2.20503 A18 2.07701 0.00000 0.00004 0.00002 0.00006 2.07707 A19 1.92567 0.00002 0.00012 0.00007 0.00018 1.92586 A20 1.90661 0.00001 -0.00012 0.00018 0.00006 1.90666 A21 1.91810 -0.00002 -0.00002 0.00005 0.00004 1.91814 A22 1.85357 -0.00001 0.00003 -0.00033 -0.00030 1.85327 A23 1.93434 0.00000 0.00001 -0.00008 -0.00007 1.93427 A24 1.92452 0.00001 -0.00002 0.00010 0.00008 1.92460 A25 1.91815 0.00001 0.00002 -0.00006 -0.00004 1.91810 A26 1.92609 0.00000 -0.00005 -0.00002 -0.00008 1.92601 A27 1.90654 -0.00001 0.00000 0.00002 0.00002 1.90656 A28 1.93426 0.00000 0.00003 0.00006 0.00009 1.93435 A29 1.92460 0.00000 -0.00006 -0.00001 -0.00007 1.92452 A30 1.85317 0.00000 0.00007 0.00002 0.00009 1.85326 A31 1.91420 0.00001 0.00002 0.00001 0.00003 1.91423 A32 1.95559 0.00000 0.00003 0.00002 0.00005 1.95563 A33 1.94905 -0.00001 0.00002 0.00005 0.00007 1.94912 A34 1.99428 -0.00001 -0.00011 -0.00008 -0.00019 1.99410 A35 1.83184 0.00000 0.00001 -0.00001 0.00000 1.83184 A36 1.81329 0.00000 0.00003 0.00001 0.00005 1.81334 A37 1.91427 -0.00001 0.00000 -0.00003 -0.00002 1.91425 A38 1.95557 0.00000 -0.00002 0.00005 0.00003 1.95560 A39 1.94905 0.00000 -0.00009 0.00012 0.00003 1.94909 A40 1.99422 0.00000 0.00005 -0.00011 -0.00006 1.99417 A41 1.83185 0.00000 -0.00003 -0.00001 -0.00004 1.83181 A42 1.81328 0.00000 0.00008 -0.00002 0.00006 1.81334 A43 2.02494 0.00001 0.00006 0.00002 0.00008 2.02503 A44 1.87261 0.00000 0.00002 0.00001 0.00003 1.87265 A45 1.87263 0.00000 0.00001 0.00000 0.00001 1.87264 A46 1.91540 -0.00001 -0.00002 -0.00001 -0.00003 1.91537 A47 1.91544 0.00000 -0.00004 -0.00002 -0.00006 1.91538 A48 1.85484 0.00001 -0.00005 0.00000 -0.00005 1.85479 A49 1.90030 -0.00001 -0.00008 -0.00003 -0.00011 1.90019 A50 1.90017 0.00000 -0.00002 0.00001 0.00000 1.90017 D1 -3.12901 0.00000 0.00000 -0.00007 -0.00006 -3.12908 D2 1.00629 0.00000 0.00001 -0.00002 -0.00001 1.00628 D3 -0.98932 0.00000 0.00003 -0.00003 0.00000 -0.98933 D4 0.01230 0.00000 0.00035 -0.00005 0.00030 0.01259 D5 -2.13559 0.00000 0.00035 0.00000 0.00035 -2.13523 D6 2.15199 0.00000 0.00037 -0.00002 0.00036 2.15234 D7 0.00011 0.00000 -0.00001 -0.00003 -0.00004 0.00007 D8 -3.14133 0.00000 -0.00011 -0.00010 -0.00021 -3.14154 D9 -3.14117 0.00000 -0.00038 -0.00005 -0.00043 3.14158 D10 0.00057 -0.00001 -0.00048 -0.00012 -0.00060 -0.00003 D11 -3.09365 0.00000 -0.00008 0.00007 0.00000 -3.09365 D12 1.15812 0.00000 -0.00011 0.00033 0.00022 1.15834 D13 -0.95546 0.00000 0.00001 0.00005 0.00006 -0.95540 D14 1.03621 0.00000 -0.00014 0.00012 -0.00002 1.03619 D15 -0.99520 0.00000 -0.00017 0.00037 0.00020 -0.99500 D16 -3.10878 0.00000 -0.00005 0.00009 0.00004 -3.10874 D17 -1.06387 0.00000 -0.00006 0.00003 -0.00003 -1.06390 D18 -3.09529 0.00000 -0.00009 0.00028 0.00019 -3.09510 D19 1.07432 0.00000 0.00002 0.00000 0.00003 1.07434 D20 0.93782 0.00001 0.00009 0.00021 0.00031 0.93813 D21 -3.11138 0.00000 0.00014 0.00009 0.00024 -3.11114 D22 -1.08533 0.00001 0.00018 0.00017 0.00035 -1.08498 D23 3.09631 0.00000 0.00018 0.00019 0.00037 3.09669 D24 -0.95288 0.00000 0.00023 0.00007 0.00030 -0.95258 D25 1.07316 0.00000 0.00026 0.00015 0.00042 1.07358 D26 -1.07215 0.00001 0.00010 0.00022 0.00032 -1.07183 D27 1.16184 0.00000 0.00015 0.00010 0.00025 1.16209 D28 -3.09531 0.00000 0.00018 0.00018 0.00037 -3.09494 D29 3.12895 0.00000 0.00000 0.00003 0.00003 3.12899 D30 -0.01277 0.00001 0.00009 0.00009 0.00019 -0.01259 D31 -1.00647 0.00000 0.00000 0.00000 0.00001 -1.00646 D32 2.13499 0.00000 0.00009 0.00006 0.00016 2.13515 D33 0.98946 0.00000 -0.00010 -0.00003 -0.00013 0.98933 D34 -2.15227 0.00000 0.00000 0.00003 0.00002 -2.15225 D35 0.95571 0.00000 0.00001 0.00002 0.00003 0.95574 D36 3.09410 0.00000 0.00003 0.00004 0.00006 3.09417 D37 -1.15795 0.00000 0.00007 0.00006 0.00014 -1.15781 D38 3.10883 0.00000 0.00004 0.00004 0.00007 3.10890 D39 -1.03596 0.00001 0.00005 0.00006 0.00011 -1.03586 D40 0.99517 0.00001 0.00010 0.00008 0.00018 0.99535 D41 -1.07383 -0.00001 -0.00003 -0.00005 -0.00008 -1.07391 D42 1.06456 0.00000 -0.00001 -0.00003 -0.00004 1.06452 D43 3.09569 0.00000 0.00004 -0.00001 0.00003 3.09572 D44 -0.93900 0.00000 0.00020 0.00023 0.00043 -0.93857 D45 3.11016 0.00000 0.00031 0.00031 0.00062 3.11078 D46 1.08410 0.00001 0.00023 0.00025 0.00049 1.08458 D47 -3.09720 0.00000 0.00009 0.00015 0.00024 -3.09696 D48 0.95197 0.00000 0.00020 0.00023 0.00043 0.95240 D49 -1.07410 0.00000 0.00012 0.00018 0.00030 -1.07381 D50 1.07086 0.00001 0.00016 0.00027 0.00043 1.07129 D51 -1.16316 0.00001 0.00027 0.00035 0.00062 -1.16254 D52 3.09395 0.00001 0.00019 0.00030 0.00049 3.09444 D53 -0.00018 0.00000 -0.00003 -0.00003 -0.00005 -0.00023 D54 -2.13373 0.00000 0.00001 0.00000 0.00001 -2.13372 D55 2.10260 0.00000 -0.00005 -0.00005 -0.00010 2.10249 D56 2.13287 0.00002 0.00012 0.00004 0.00016 2.13303 D57 -0.00068 0.00001 0.00016 0.00007 0.00023 -0.00046 D58 -2.04754 0.00001 0.00009 0.00001 0.00011 -2.04743 D59 -2.10296 0.00000 0.00015 -0.00036 -0.00020 -2.10317 D60 2.04667 0.00000 0.00019 -0.00032 -0.00014 2.04653 D61 -0.00019 0.00000 0.00013 -0.00038 -0.00025 -0.00044 D62 0.00082 -0.00001 -0.00019 -0.00031 -0.00050 0.00033 D63 -2.21152 0.00000 -0.00020 -0.00027 -0.00047 -2.21199 D64 2.09696 -0.00001 -0.00031 -0.00019 -0.00049 2.09647 D65 2.21318 -0.00001 -0.00022 -0.00034 -0.00056 2.21262 D66 0.00083 0.00000 -0.00023 -0.00030 -0.00053 0.00030 D67 -1.97387 -0.00001 -0.00034 -0.00021 -0.00055 -1.97442 D68 -2.09527 -0.00001 -0.00023 -0.00037 -0.00059 -2.09586 D69 1.97557 0.00000 -0.00024 -0.00033 -0.00057 1.97500 D70 0.00087 0.00000 -0.00034 -0.00024 -0.00059 0.00028 D71 -1.81405 0.00000 0.00045 0.00021 0.00066 -1.81339 D72 0.25873 0.00000 0.00048 0.00024 0.00073 0.25946 D73 2.35804 0.00000 0.00038 0.00016 0.00054 2.35858 D74 1.81271 0.00000 0.00002 0.00018 0.00021 1.81292 D75 -0.26017 0.00000 0.00008 0.00016 0.00024 -0.25992 D76 -2.35941 0.00000 0.00000 0.00029 0.00030 -2.35912 D77 -2.42463 0.00000 -0.00044 -0.00016 -0.00060 -2.42522 D78 1.64438 -0.00001 -0.00052 -0.00018 -0.00071 1.64367 D79 -0.42563 0.00000 -0.00044 -0.00015 -0.00060 -0.42623 D80 2.42519 0.00000 0.00022 0.00000 0.00023 2.42542 D81 -1.64377 0.00001 0.00028 0.00002 0.00030 -1.64347 D82 0.42621 0.00000 0.00022 -0.00001 0.00021 0.42642 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001388 0.001800 YES RMS Displacement 0.000305 0.001200 YES Predicted change in Energy=-5.388504D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3414 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0782 -DE/DX = 0.0 ! ! R4 R(2,6) 1.1071 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5545 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5533 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5145 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1071 -DE/DX = 0.0 ! ! R9 R(3,12) 1.5545 -DE/DX = 0.0 ! ! R10 R(3,15) 1.5533 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0782 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1028 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1044 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5466 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1028 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1045 -DE/DX = 0.0 ! ! R17 R(15,16) 1.5587 -DE/DX = 0.0 ! ! R18 R(15,18) 1.106 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4441 -DE/DX = 0.0 ! ! R20 R(16,19) 1.1061 -DE/DX = 0.0 ! ! R21 R(16,23) 1.4441 -DE/DX = 0.0 ! ! R22 R(17,20) 1.0982 -DE/DX = 0.0 ! ! R23 R(17,21) 1.099 -DE/DX = 0.0 ! ! R24 R(17,22) 1.44 -DE/DX = 0.0 ! ! R25 R(17,23) 1.4399 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.6542 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.0073 -DE/DX = 0.0 ! ! A3 A(4,1,5) 126.3385 -DE/DX = 0.0 ! ! A4 A(1,2,6) 112.2199 -DE/DX = 0.0 ! ! A5 A(1,2,9) 107.2775 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.9492 -DE/DX = 0.0 ! ! A7 A(6,2,9) 111.7133 -DE/DX = 0.0 ! ! A8 A(6,2,16) 110.4183 -DE/DX = 0.0 ! ! A9 A(9,2,16) 106.0087 -DE/DX = 0.0 ! ! A10 A(4,3,7) 112.2143 -DE/DX = 0.0 ! ! A11 A(4,3,12) 107.2675 -DE/DX = 0.0 ! ! A12 A(4,3,15) 108.9298 -DE/DX = 0.0 ! ! A13 A(7,3,12) 111.7163 -DE/DX = 0.0 ! ! A14 A(7,3,15) 110.4232 -DE/DX = 0.0 ! ! A15 A(12,3,15) 106.0366 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.6529 -DE/DX = 0.0 ! ! A17 A(1,4,8) 126.343 -DE/DX = 0.0 ! ! A18 A(3,4,8) 119.0041 -DE/DX = 0.0 ! ! A19 A(2,9,10) 110.333 -DE/DX = 0.0 ! ! A20 A(2,9,11) 109.2405 -DE/DX = 0.0 ! ! A21 A(2,9,12) 109.899 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.2017 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.8296 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.2669 -DE/DX = 0.0 ! ! A25 A(3,12,9) 109.9017 -DE/DX = 0.0 ! ! A26 A(3,12,13) 110.3567 -DE/DX = 0.0 ! ! A27 A(3,12,14) 109.2365 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.825 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.2712 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.1789 -DE/DX = 0.0 ! ! A31 A(3,15,16) 109.6756 -DE/DX = 0.0 ! ! A32 A(3,15,18) 112.0469 -DE/DX = 0.0 ! ! A33 A(3,15,22) 111.6722 -DE/DX = 0.0 ! ! A34 A(16,15,18) 114.264 -DE/DX = 0.0 ! ! A35 A(16,15,22) 104.9567 -DE/DX = 0.0 ! ! A36 A(18,15,22) 103.8939 -DE/DX = 0.0 ! ! A37 A(2,16,15) 109.6798 -DE/DX = 0.0 ! ! A38 A(2,16,19) 112.0458 -DE/DX = 0.0 ! ! A39 A(2,16,23) 111.6724 -DE/DX = 0.0 ! ! A40 A(15,16,19) 114.2606 -DE/DX = 0.0 ! ! A41 A(15,16,23) 104.9573 -DE/DX = 0.0 ! ! A42 A(19,16,23) 103.8932 -DE/DX = 0.0 ! ! A43 A(20,17,21) 116.0207 -DE/DX = 0.0 ! ! A44 A(20,17,22) 107.2928 -DE/DX = 0.0 ! ! A45 A(20,17,23) 107.294 -DE/DX = 0.0 ! ! A46 A(21,17,22) 109.7445 -DE/DX = 0.0 ! ! A47 A(21,17,23) 109.7466 -DE/DX = 0.0 ! ! A48 A(22,17,23) 106.2745 -DE/DX = 0.0 ! ! A49 A(15,22,17) 108.8791 -DE/DX = 0.0 ! ! A50 A(16,23,17) 108.8716 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) -179.2793 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 57.6562 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) -56.684 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.7045 -DE/DX = 0.0 ! ! D5 D(5,1,2,9) -122.36 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) 123.2998 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0065 -DE/DX = 0.0 ! ! D8 D(2,1,4,8) -179.9852 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 180.0241 -DE/DX = 0.0 ! ! D10 D(5,1,4,8) 0.0324 -DE/DX = 0.0 ! ! D11 D(1,2,9,10) -177.2529 -DE/DX = 0.0 ! ! D12 D(1,2,9,11) 66.3555 -DE/DX = 0.0 ! ! D13 D(1,2,9,12) -54.7437 -DE/DX = 0.0 ! ! D14 D(6,2,9,10) 59.3706 -DE/DX = 0.0 ! ! D15 D(6,2,9,11) -57.021 -DE/DX = 0.0 ! ! D16 D(6,2,9,12) -178.1202 -DE/DX = 0.0 ! ! D17 D(16,2,9,10) -60.9553 -DE/DX = 0.0 ! ! D18 D(16,2,9,11) -177.3469 -DE/DX = 0.0 ! ! D19 D(16,2,9,12) 61.5539 -DE/DX = 0.0 ! ! D20 D(1,2,16,15) 53.7332 -DE/DX = 0.0 ! ! D21 D(1,2,16,19) -178.2688 -DE/DX = 0.0 ! ! D22 D(1,2,16,23) -62.1851 -DE/DX = 0.0 ! ! D23 D(6,2,16,15) 177.4058 -DE/DX = 0.0 ! ! D24 D(6,2,16,19) -54.5962 -DE/DX = 0.0 ! ! D25 D(6,2,16,23) 61.4875 -DE/DX = 0.0 ! ! D26 D(9,2,16,15) -61.4297 -DE/DX = 0.0 ! ! D27 D(9,2,16,19) 66.5683 -DE/DX = 0.0 ! ! D28 D(9,2,16,23) -177.3479 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 179.2759 -DE/DX = 0.0 ! ! D30 D(7,3,4,8) -0.7318 -DE/DX = 0.0 ! ! D31 D(12,3,4,1) -57.6664 -DE/DX = 0.0 ! ! D32 D(12,3,4,8) 122.3259 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) 56.6916 -DE/DX = 0.0 ! ! D34 D(15,3,4,8) -123.3161 -DE/DX = 0.0 ! ! D35 D(4,3,12,9) 54.7581 -DE/DX = 0.0 ! ! D36 D(4,3,12,13) 177.2791 -DE/DX = 0.0 ! ! D37 D(4,3,12,14) -66.3457 -DE/DX = 0.0 ! ! D38 D(7,3,12,9) 178.1227 -DE/DX = 0.0 ! ! D39 D(7,3,12,13) -59.3564 -DE/DX = 0.0 ! ! D40 D(7,3,12,14) 57.0189 -DE/DX = 0.0 ! ! D41 D(15,3,12,9) -61.5262 -DE/DX = 0.0 ! ! D42 D(15,3,12,13) 60.9948 -DE/DX = 0.0 ! ! D43 D(15,3,12,14) 177.37 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) -53.8007 -DE/DX = 0.0 ! ! D45 D(4,3,15,18) 178.1993 -DE/DX = 0.0 ! ! D46 D(4,3,15,22) 62.1141 -DE/DX = 0.0 ! ! D47 D(7,3,15,16) -177.4565 -DE/DX = 0.0 ! ! D48 D(7,3,15,18) 54.5436 -DE/DX = 0.0 ! ! D49 D(7,3,15,22) -61.5416 -DE/DX = 0.0 ! ! D50 D(12,3,15,16) 61.3557 -DE/DX = 0.0 ! ! D51 D(12,3,15,18) -66.6443 -DE/DX = 0.0 ! ! D52 D(12,3,15,22) 177.2705 -DE/DX = 0.0 ! ! D53 D(2,9,12,3) -0.0103 -DE/DX = 0.0 ! ! D54 D(2,9,12,13) -122.2539 -DE/DX = 0.0 ! ! D55 D(2,9,12,14) 120.4699 -DE/DX = 0.0 ! ! D56 D(10,9,12,3) 122.2046 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) -0.039 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) -117.3152 -DE/DX = 0.0 ! ! D59 D(11,9,12,3) -120.491 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 117.2654 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -0.0108 -DE/DX = 0.0 ! ! D62 D(3,15,16,2) 0.0471 -DE/DX = 0.0 ! ! D63 D(3,15,16,19) -126.711 -DE/DX = 0.0 ! ! D64 D(3,15,16,23) 120.147 -DE/DX = 0.0 ! ! D65 D(18,15,16,2) 126.8058 -DE/DX = 0.0 ! ! D66 D(18,15,16,19) 0.0477 -DE/DX = 0.0 ! ! D67 D(18,15,16,23) -113.0943 -DE/DX = 0.0 ! ! D68 D(22,15,16,2) -120.0501 -DE/DX = 0.0 ! ! D69 D(22,15,16,19) 113.1918 -DE/DX = 0.0 ! ! D70 D(22,15,16,23) 0.0498 -DE/DX = 0.0 ! ! D71 D(3,15,22,17) -103.9375 -DE/DX = 0.0 ! ! D72 D(16,15,22,17) 14.8241 -DE/DX = 0.0 ! ! D73 D(18,15,22,17) 135.1058 -DE/DX = 0.0 ! ! D74 D(2,16,23,17) 103.8606 -DE/DX = 0.0 ! ! D75 D(15,16,23,17) -14.9065 -DE/DX = 0.0 ! ! D76 D(19,16,23,17) -135.1844 -DE/DX = 0.0 ! ! D77 D(20,17,22,15) -138.9208 -DE/DX = 0.0 ! ! D78 D(21,17,22,15) 94.2159 -DE/DX = 0.0 ! ! D79 D(23,17,22,15) -24.3869 -DE/DX = 0.0 ! ! D80 D(20,17,23,16) 138.9534 -DE/DX = 0.0 ! ! D81 D(21,17,23,16) -94.181 -DE/DX = 0.0 ! ! D82 D(22,17,23,16) 24.4203 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.393703 0.207527 1.633805 2 6 0 -0.452885 1.274610 0.560856 3 6 0 -0.904197 -1.146173 -0.288295 4 6 0 -0.626182 -1.039080 1.196582 5 1 0 -0.176281 0.498358 2.648987 6 1 0 -0.242828 2.284604 0.962801 7 1 0 -1.077473 -2.192091 -0.607340 8 1 0 -0.630714 -1.935742 1.795302 9 6 0 -1.862063 1.196560 -0.090661 10 1 0 -1.943299 1.923130 -0.916225 11 1 0 -2.623812 1.489272 0.653531 12 6 0 -2.130080 -0.240778 -0.594690 13 1 0 -2.347901 -0.242913 -1.675713 14 1 0 -3.024323 -0.659319 -0.099751 15 6 0 0.289176 -0.531659 -1.070011 16 6 0 0.558755 0.917181 -0.562353 17 6 0 2.331636 -0.477116 0.083257 18 1 0 0.153724 -0.611835 -2.164791 19 1 0 0.579685 1.682061 -1.361032 20 1 0 3.368200 -0.545554 -0.272937 21 1 0 2.154335 -0.805712 1.116899 22 8 0 1.517124 -1.249034 -0.819070 23 8 0 1.916020 0.893013 -0.069732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514394 0.000000 3 C 2.405738 2.604789 0.000000 4 C 1.341357 2.405689 1.514471 0.000000 5 H 1.078169 2.244854 3.444121 2.162315 0.000000 6 H 2.187981 1.107147 3.711184 3.353877 2.457301 7 H 3.353869 3.711173 1.107140 2.187975 4.319065 8 H 2.162373 3.444102 2.244903 1.078187 2.619185 9 C 2.471447 1.554460 2.538693 2.860504 3.291658 10 H 3.441976 2.196288 3.300704 3.869553 4.226472 11 H 2.752670 2.183481 3.284765 3.267719 3.309706 12 C 2.860450 2.538636 1.554480 2.471367 3.858121 13 H 3.869715 3.300939 2.196608 3.442133 4.895758 14 H 3.267537 3.284627 2.183464 2.752413 4.123968 15 C 2.885021 2.544207 1.553334 2.496558 3.886970 16 C 2.496777 1.553309 2.544162 2.885288 3.320902 17 C 3.209425 3.324185 3.325102 3.209982 3.718087 18 H 3.924330 3.369837 2.219448 3.477014 4.951150 19 H 3.477181 2.219430 3.369210 3.924298 4.248869 20 H 4.284240 4.313803 4.314435 4.284641 4.710705 21 H 2.790402 3.381497 3.383061 2.791431 3.078906 22 O 3.433573 3.486246 2.480946 2.949694 4.236557 23 O 2.950721 2.480921 3.487072 3.435015 3.453247 6 7 8 9 10 6 H 0.000000 7 H 4.816926 0.000000 8 H 4.319124 2.457233 0.000000 9 C 2.217103 3.516460 3.858029 0.000000 10 H 2.559884 4.216646 4.895523 1.102751 0.000000 11 H 2.529285 4.187289 4.123929 1.104429 1.765068 12 C 3.516398 2.217152 3.291362 1.546551 2.195625 13 H 4.216804 2.560215 4.226386 2.195567 2.330722 14 H 4.187173 2.529281 3.309055 2.189799 2.916211 15 C 3.513787 2.199734 3.320793 2.928088 3.321684 16 C 2.199654 3.513806 3.887485 2.482117 2.719822 17 C 3.876669 3.878155 3.719436 4.518689 5.003520 18 H 4.281174 2.537461 4.248577 3.411115 3.518873 19 H 2.537673 4.280570 4.951364 2.794939 2.573211 20 H 4.751460 4.752570 4.711852 5.515780 5.892389 21 H 3.914102 3.916584 3.081184 4.647445 5.326423 22 O 4.331177 2.768776 3.452494 4.234432 4.695380 23 O 2.768263 4.332192 4.238639 3.790315 4.083141 11 12 13 14 15 11 H 0.000000 12 C 2.189726 0.000000 13 H 2.915814 1.102751 0.000000 14 H 2.311771 1.104451 1.764822 0.000000 15 C 3.942113 2.482608 2.721107 3.454994 0.000000 16 C 3.454619 2.927755 3.321752 3.941802 1.558694 17 C 5.361749 4.519113 5.004687 5.362181 2.346198 18 H 4.480211 2.796187 2.575545 3.790334 1.106037 19 H 3.789198 3.409900 3.517856 4.479036 2.251588 20 H 6.395550 5.516113 5.893486 6.395881 3.180552 21 H 5.320934 4.648108 5.327810 5.321670 2.887300 22 O 5.178245 3.790650 4.084671 4.635723 1.444110 23 O 4.635591 4.234618 4.695799 5.178574 2.382619 16 17 18 19 20 16 C 0.000000 17 C 2.346057 0.000000 18 H 2.251610 3.132917 0.000000 19 H 1.106060 3.133265 2.467677 0.000000 20 H 3.180619 1.098191 3.730463 3.731225 0.000000 21 H 2.886888 1.099012 3.848314 3.848205 1.863544 22 O 2.382617 1.439958 2.018873 3.124714 2.054173 23 O 1.444101 1.439929 3.124024 2.018872 2.054165 21 22 23 21 H 0.000000 22 O 2.085797 0.000000 23 O 2.085798 2.304125 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 -0.600624 0.669412 1.470322 2 6 0 -0.723576 1.302312 0.100026 3 6 0 -0.724438 -1.302476 0.097768 4 6 0 -0.601144 -0.671944 1.469209 5 1 0 -0.522370 1.307539 2.335839 6 1 0 -0.706101 2.408341 0.146591 7 1 0 -0.707757 -2.408583 0.142577 8 1 0 -0.523879 -1.311645 2.333675 9 6 0 -2.039987 0.774214 -0.535993 10 1 0 -2.155421 1.167178 -1.559865 11 1 0 -2.901361 1.156656 0.039799 12 6 0 -2.040564 -0.772336 -0.537192 13 1 0 -2.156990 -1.163543 -1.561624 14 1 0 -2.902108 -1.155115 0.038165 15 6 0 0.427770 -0.779043 -0.802942 16 6 0 0.427814 0.779651 -0.802135 17 6 0 2.325771 -0.000126 0.335270 18 1 0 0.405486 -1.233036 -1.811263 19 1 0 0.404714 1.234641 -1.810014 20 1 0 3.388632 -0.000362 0.058955 21 1 0 2.107643 -0.000127 1.412418 22 8 0 1.722459 -1.152058 -0.283234 23 8 0 1.722964 1.152067 -0.283172 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269353 1.1689182 1.0615084 ********************************************************************** 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 -- -1.16103 -1.10570 -1.04410 -0.96523 -0.96060 Alpha occ. eigenvalues -- -0.95220 -0.85738 -0.80248 -0.77611 -0.76451 Alpha occ. eigenvalues -- -0.66413 -0.63922 -0.63772 -0.61713 -0.58690 Alpha occ. eigenvalues -- -0.55834 -0.53874 -0.51921 -0.51501 -0.50931 Alpha occ. eigenvalues -- -0.48821 -0.48547 -0.47210 -0.46959 -0.44222 Alpha occ. eigenvalues -- -0.41844 -0.41594 -0.38068 -0.37894 -0.35035 Alpha virt. eigenvalues -- 0.03701 0.06158 0.08177 0.11364 0.12285 Alpha virt. eigenvalues -- 0.12600 0.13296 0.13585 0.14172 0.14834 Alpha virt. eigenvalues -- 0.15500 0.16499 0.17155 0.19037 0.19121 Alpha virt. eigenvalues -- 0.19571 0.20030 0.20334 0.20882 0.20982 Alpha virt. eigenvalues -- 0.21280 0.22444 0.22495 0.22705 0.22743 Alpha virt. eigenvalues -- 0.23013 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159185 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122517 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122519 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.159033 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854593 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858964 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858976 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854598 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.271141 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867850 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858607 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.271138 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.867850 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.858613 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.899110 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.899151 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.773239 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862682 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.862652 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.865831 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.884064 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.483870 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.483818 Mulliken charges: 1 1 C -0.159185 2 C -0.122517 3 C -0.122519 4 C -0.159033 5 H 0.145407 6 H 0.141036 7 H 0.141024 8 H 0.145402 9 C -0.271141 10 H 0.132150 11 H 0.141393 12 C -0.271138 13 H 0.132150 14 H 0.141387 15 C 0.100890 16 C 0.100849 17 C 0.226761 18 H 0.137318 19 H 0.137348 20 H 0.134169 21 H 0.115936 22 O -0.483870 23 O -0.483818 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013778 2 C 0.018519 3 C 0.018505 4 C -0.013631 9 C 0.002403 12 C 0.002399 15 C 0.238207 16 C 0.238198 17 C 0.476866 22 O -0.483870 23 O -0.483818 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2766 Y= 0.0007 Z= -0.0411 Tot= 2.2770 N-N= 3.880154403791D+02 E-N=-6.996291307327D+02 KE=-3.767593161755D+01 1|1| IMPERIAL COLLEGE-CHWS-115|FOpt|RPM6|ZDO|C9H12O2|SJ1815|14-Dec-201 7|0||# opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine|| Title Card Required||0,1|C,-0.3937030333,0.2075265131,1.633805331|C,-0 .4528853707,1.2746097364,0.5608557011|C,-0.9041967251,-1.1461729286,-0 .2882954026|C,-0.6261823991,-1.0390801486,1.1965824499|H,-0.1762814528 ,0.4983576225,2.648986863|H,-0.2428281378,2.2846043322,0.9628013304|H, -1.0774734546,-2.1920907489,-0.6073398586|H,-0.630714401,-1.9357419365 ,1.7953018688|C,-1.8620629098,1.1965597388,-0.0906605269|H,-1.94329946 64,1.9231295905,-0.9162249112|H,-2.6238115447,1.4892715193,0.653531269 5|C,-2.1300803749,-0.2407781755,-0.5946903634|H,-2.3479013106,-0.24291 34478,-1.6757127059|H,-3.0243234278,-0.6593192731,-0.0997505104|C,0.28 91758707,-0.5316592703,-1.0700113219|C,0.5587546758,0.9171807019,-0.56 23525635|C,2.3316359206,-0.4771163981,0.0832565378|H,0.1537241481,-0.6 118349654,-2.1647909678|H,0.5796845252,1.6820613817,-1.3610319875|H,3. 3681998812,-0.5455540449,-0.2729374495|H,2.1543348769,-0.805712309,1.1 168991666|O,1.5171238501,-1.249034331,-0.8190696387|O,1.9160202604,0.8 930128414,-0.0697323102||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1140 573|RMSD=8.340e-009|RMSF=1.593e-005|Dipole=-0.8821727,0.1413689,0.0657 917|PG=C01 [X(C9H12O2)]||@ A BIRD IN THE HAND IS SAFER THAN ONE OVERHEAD. -- NEWTON'S SEVENTH LAW Job cpu time: 0 days 0 hours 1 minutes 15.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 14:45:25 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Exercise 2 TS comp\Product1PM6opt+freq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.3937030333,0.2075265131,1.633805331 C,0,-0.4528853707,1.2746097364,0.5608557011 C,0,-0.9041967251,-1.1461729286,-0.2882954026 C,0,-0.6261823991,-1.0390801486,1.1965824499 H,0,-0.1762814528,0.4983576225,2.648986863 H,0,-0.2428281378,2.2846043322,0.9628013304 H,0,-1.0774734546,-2.1920907489,-0.6073398586 H,0,-0.630714401,-1.9357419365,1.7953018688 C,0,-1.8620629098,1.1965597388,-0.0906605269 H,0,-1.9432994664,1.9231295905,-0.9162249112 H,0,-2.6238115447,1.4892715193,0.6535312695 C,0,-2.1300803749,-0.2407781755,-0.5946903634 H,0,-2.3479013106,-0.2429134478,-1.6757127059 H,0,-3.0243234278,-0.6593192731,-0.0997505104 C,0,0.2891758707,-0.5316592703,-1.0700113219 C,0,0.5587546758,0.9171807019,-0.5623525635 C,0,2.3316359206,-0.4771163981,0.0832565378 H,0,0.1537241481,-0.6118349654,-2.1647909678 H,0,0.5796845252,1.6820613817,-1.3610319875 H,0,3.3681998812,-0.5455540449,-0.2729374495 H,0,2.1543348769,-0.805712309,1.1168991666 O,0,1.5171238501,-1.249034331,-0.8190696387 O,0,1.9160202604,0.8930128414,-0.0697323102 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3414 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0782 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.1071 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.5545 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5533 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5145 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.1071 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.5545 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.5533 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0782 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1028 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1044 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5466 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1028 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1045 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.5587 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.106 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4441 calculate D2E/DX2 analytically ! ! R20 R(16,19) 1.1061 calculate D2E/DX2 analytically ! ! R21 R(16,23) 1.4441 calculate D2E/DX2 analytically ! ! R22 R(17,20) 1.0982 calculate D2E/DX2 analytically ! ! R23 R(17,21) 1.099 calculate D2E/DX2 analytically ! ! R24 R(17,22) 1.44 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.4399 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.6542 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.0073 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 126.3385 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 112.2199 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 107.2775 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 108.9492 calculate D2E/DX2 analytically ! ! A7 A(6,2,9) 111.7133 calculate D2E/DX2 analytically ! ! A8 A(6,2,16) 110.4183 calculate D2E/DX2 analytically ! ! A9 A(9,2,16) 106.0087 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 112.2143 calculate D2E/DX2 analytically ! ! A11 A(4,3,12) 107.2675 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 108.9298 calculate D2E/DX2 analytically ! ! A13 A(7,3,12) 111.7163 calculate D2E/DX2 analytically ! ! A14 A(7,3,15) 110.4232 calculate D2E/DX2 analytically ! ! A15 A(12,3,15) 106.0366 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.6529 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 126.343 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 119.0041 calculate D2E/DX2 analytically ! ! A19 A(2,9,10) 110.333 calculate D2E/DX2 analytically ! ! A20 A(2,9,11) 109.2405 calculate D2E/DX2 analytically ! ! A21 A(2,9,12) 109.899 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.2017 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.8296 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.2669 calculate D2E/DX2 analytically ! ! A25 A(3,12,9) 109.9017 calculate D2E/DX2 analytically ! ! A26 A(3,12,13) 110.3567 calculate D2E/DX2 analytically ! ! A27 A(3,12,14) 109.2365 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.825 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.2712 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.1789 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 109.6756 calculate D2E/DX2 analytically ! ! A32 A(3,15,18) 112.0469 calculate D2E/DX2 analytically ! ! A33 A(3,15,22) 111.6722 calculate D2E/DX2 analytically ! ! A34 A(16,15,18) 114.264 calculate D2E/DX2 analytically ! ! A35 A(16,15,22) 104.9567 calculate D2E/DX2 analytically ! ! A36 A(18,15,22) 103.8939 calculate D2E/DX2 analytically ! ! A37 A(2,16,15) 109.6798 calculate D2E/DX2 analytically ! ! A38 A(2,16,19) 112.0458 calculate D2E/DX2 analytically ! ! A39 A(2,16,23) 111.6724 calculate D2E/DX2 analytically ! ! A40 A(15,16,19) 114.2606 calculate D2E/DX2 analytically ! ! A41 A(15,16,23) 104.9573 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 103.8932 calculate D2E/DX2 analytically ! ! A43 A(20,17,21) 116.0207 calculate D2E/DX2 analytically ! ! A44 A(20,17,22) 107.2928 calculate D2E/DX2 analytically ! ! A45 A(20,17,23) 107.294 calculate D2E/DX2 analytically ! ! A46 A(21,17,22) 109.7445 calculate D2E/DX2 analytically ! ! A47 A(21,17,23) 109.7466 calculate D2E/DX2 analytically ! ! A48 A(22,17,23) 106.2745 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 108.8791 calculate D2E/DX2 analytically ! ! A50 A(16,23,17) 108.8716 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) -179.2793 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) 57.6562 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) -56.684 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.7045 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,9) -122.36 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) 123.2998 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0065 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,8) -179.9852 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -179.9759 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,8) 0.0324 calculate D2E/DX2 analytically ! ! D11 D(1,2,9,10) -177.2529 calculate D2E/DX2 analytically ! ! D12 D(1,2,9,11) 66.3555 calculate D2E/DX2 analytically ! ! D13 D(1,2,9,12) -54.7437 calculate D2E/DX2 analytically ! ! D14 D(6,2,9,10) 59.3706 calculate D2E/DX2 analytically ! ! D15 D(6,2,9,11) -57.021 calculate D2E/DX2 analytically ! ! D16 D(6,2,9,12) -178.1202 calculate D2E/DX2 analytically ! ! D17 D(16,2,9,10) -60.9553 calculate D2E/DX2 analytically ! ! D18 D(16,2,9,11) -177.3469 calculate D2E/DX2 analytically ! ! D19 D(16,2,9,12) 61.5539 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,15) 53.7332 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,19) -178.2688 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,23) -62.1851 calculate D2E/DX2 analytically ! ! D23 D(6,2,16,15) 177.4058 calculate D2E/DX2 analytically ! ! D24 D(6,2,16,19) -54.5962 calculate D2E/DX2 analytically ! ! D25 D(6,2,16,23) 61.4875 calculate D2E/DX2 analytically ! ! D26 D(9,2,16,15) -61.4297 calculate D2E/DX2 analytically ! ! D27 D(9,2,16,19) 66.5683 calculate D2E/DX2 analytically ! ! D28 D(9,2,16,23) -177.3479 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 179.2759 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,8) -0.7318 calculate D2E/DX2 analytically ! ! D31 D(12,3,4,1) -57.6664 calculate D2E/DX2 analytically ! ! D32 D(12,3,4,8) 122.3259 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) 56.6916 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,8) -123.3161 calculate D2E/DX2 analytically ! ! D35 D(4,3,12,9) 54.7581 calculate D2E/DX2 analytically ! ! D36 D(4,3,12,13) 177.2791 calculate D2E/DX2 analytically ! ! D37 D(4,3,12,14) -66.3457 calculate D2E/DX2 analytically ! ! D38 D(7,3,12,9) 178.1227 calculate D2E/DX2 analytically ! ! D39 D(7,3,12,13) -59.3564 calculate D2E/DX2 analytically ! ! D40 D(7,3,12,14) 57.0189 calculate D2E/DX2 analytically ! ! D41 D(15,3,12,9) -61.5262 calculate D2E/DX2 analytically ! ! D42 D(15,3,12,13) 60.9948 calculate D2E/DX2 analytically ! ! D43 D(15,3,12,14) 177.37 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) -53.8007 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,18) 178.1993 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,22) 62.1141 calculate D2E/DX2 analytically ! ! D47 D(7,3,15,16) -177.4565 calculate D2E/DX2 analytically ! ! D48 D(7,3,15,18) 54.5436 calculate D2E/DX2 analytically ! ! D49 D(7,3,15,22) -61.5416 calculate D2E/DX2 analytically ! ! D50 D(12,3,15,16) 61.3557 calculate D2E/DX2 analytically ! ! D51 D(12,3,15,18) -66.6443 calculate D2E/DX2 analytically ! ! D52 D(12,3,15,22) 177.2705 calculate D2E/DX2 analytically ! ! D53 D(2,9,12,3) -0.0103 calculate D2E/DX2 analytically ! ! D54 D(2,9,12,13) -122.2539 calculate D2E/DX2 analytically ! ! D55 D(2,9,12,14) 120.4699 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,3) 122.2046 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) -0.039 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) -117.3152 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,3) -120.491 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) 117.2654 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -0.0108 calculate D2E/DX2 analytically ! ! D62 D(3,15,16,2) 0.0471 calculate D2E/DX2 analytically ! ! D63 D(3,15,16,19) -126.711 calculate D2E/DX2 analytically ! ! D64 D(3,15,16,23) 120.147 calculate D2E/DX2 analytically ! ! D65 D(18,15,16,2) 126.8058 calculate D2E/DX2 analytically ! ! D66 D(18,15,16,19) 0.0477 calculate D2E/DX2 analytically ! ! D67 D(18,15,16,23) -113.0943 calculate D2E/DX2 analytically ! ! D68 D(22,15,16,2) -120.0501 calculate D2E/DX2 analytically ! ! D69 D(22,15,16,19) 113.1918 calculate D2E/DX2 analytically ! ! D70 D(22,15,16,23) 0.0498 calculate D2E/DX2 analytically ! ! D71 D(3,15,22,17) -103.9375 calculate D2E/DX2 analytically ! ! D72 D(16,15,22,17) 14.8241 calculate D2E/DX2 analytically ! ! D73 D(18,15,22,17) 135.1058 calculate D2E/DX2 analytically ! ! D74 D(2,16,23,17) 103.8606 calculate D2E/DX2 analytically ! ! D75 D(15,16,23,17) -14.9065 calculate D2E/DX2 analytically ! ! D76 D(19,16,23,17) -135.1844 calculate D2E/DX2 analytically ! ! D77 D(20,17,22,15) -138.9208 calculate D2E/DX2 analytically ! ! D78 D(21,17,22,15) 94.2159 calculate D2E/DX2 analytically ! ! D79 D(23,17,22,15) -24.3869 calculate D2E/DX2 analytically ! ! D80 D(20,17,23,16) 138.9534 calculate D2E/DX2 analytically ! ! D81 D(21,17,23,16) -94.181 calculate D2E/DX2 analytically ! ! D82 D(22,17,23,16) 24.4203 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.393703 0.207527 1.633805 2 6 0 -0.452885 1.274610 0.560856 3 6 0 -0.904197 -1.146173 -0.288295 4 6 0 -0.626182 -1.039080 1.196582 5 1 0 -0.176281 0.498358 2.648987 6 1 0 -0.242828 2.284604 0.962801 7 1 0 -1.077473 -2.192091 -0.607340 8 1 0 -0.630714 -1.935742 1.795302 9 6 0 -1.862063 1.196560 -0.090661 10 1 0 -1.943299 1.923130 -0.916225 11 1 0 -2.623812 1.489272 0.653531 12 6 0 -2.130080 -0.240778 -0.594690 13 1 0 -2.347901 -0.242913 -1.675713 14 1 0 -3.024323 -0.659319 -0.099751 15 6 0 0.289176 -0.531659 -1.070011 16 6 0 0.558755 0.917181 -0.562353 17 6 0 2.331636 -0.477116 0.083257 18 1 0 0.153724 -0.611835 -2.164791 19 1 0 0.579685 1.682061 -1.361032 20 1 0 3.368200 -0.545554 -0.272937 21 1 0 2.154335 -0.805712 1.116899 22 8 0 1.517124 -1.249034 -0.819070 23 8 0 1.916020 0.893013 -0.069732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514394 0.000000 3 C 2.405738 2.604789 0.000000 4 C 1.341357 2.405689 1.514471 0.000000 5 H 1.078169 2.244854 3.444121 2.162315 0.000000 6 H 2.187981 1.107147 3.711184 3.353877 2.457301 7 H 3.353869 3.711173 1.107140 2.187975 4.319065 8 H 2.162373 3.444102 2.244903 1.078187 2.619185 9 C 2.471447 1.554460 2.538693 2.860504 3.291658 10 H 3.441976 2.196288 3.300704 3.869553 4.226472 11 H 2.752670 2.183481 3.284765 3.267719 3.309706 12 C 2.860450 2.538636 1.554480 2.471367 3.858121 13 H 3.869715 3.300939 2.196608 3.442133 4.895758 14 H 3.267537 3.284627 2.183464 2.752413 4.123968 15 C 2.885021 2.544207 1.553334 2.496558 3.886970 16 C 2.496777 1.553309 2.544162 2.885288 3.320902 17 C 3.209425 3.324185 3.325102 3.209982 3.718087 18 H 3.924330 3.369837 2.219448 3.477014 4.951150 19 H 3.477181 2.219430 3.369210 3.924298 4.248869 20 H 4.284240 4.313803 4.314435 4.284641 4.710705 21 H 2.790402 3.381497 3.383061 2.791431 3.078906 22 O 3.433573 3.486246 2.480946 2.949694 4.236557 23 O 2.950721 2.480921 3.487072 3.435015 3.453247 6 7 8 9 10 6 H 0.000000 7 H 4.816926 0.000000 8 H 4.319124 2.457233 0.000000 9 C 2.217103 3.516460 3.858029 0.000000 10 H 2.559884 4.216646 4.895523 1.102751 0.000000 11 H 2.529285 4.187289 4.123929 1.104429 1.765068 12 C 3.516398 2.217152 3.291362 1.546551 2.195625 13 H 4.216804 2.560215 4.226386 2.195567 2.330722 14 H 4.187173 2.529281 3.309055 2.189799 2.916211 15 C 3.513787 2.199734 3.320793 2.928088 3.321684 16 C 2.199654 3.513806 3.887485 2.482117 2.719822 17 C 3.876669 3.878155 3.719436 4.518689 5.003520 18 H 4.281174 2.537461 4.248577 3.411115 3.518873 19 H 2.537673 4.280570 4.951364 2.794939 2.573211 20 H 4.751460 4.752570 4.711852 5.515780 5.892389 21 H 3.914102 3.916584 3.081184 4.647445 5.326423 22 O 4.331177 2.768776 3.452494 4.234432 4.695380 23 O 2.768263 4.332192 4.238639 3.790315 4.083141 11 12 13 14 15 11 H 0.000000 12 C 2.189726 0.000000 13 H 2.915814 1.102751 0.000000 14 H 2.311771 1.104451 1.764822 0.000000 15 C 3.942113 2.482608 2.721107 3.454994 0.000000 16 C 3.454619 2.927755 3.321752 3.941802 1.558694 17 C 5.361749 4.519113 5.004687 5.362181 2.346198 18 H 4.480211 2.796187 2.575545 3.790334 1.106037 19 H 3.789198 3.409900 3.517856 4.479036 2.251588 20 H 6.395550 5.516113 5.893486 6.395881 3.180552 21 H 5.320934 4.648108 5.327810 5.321670 2.887300 22 O 5.178245 3.790650 4.084671 4.635723 1.444110 23 O 4.635591 4.234618 4.695799 5.178574 2.382619 16 17 18 19 20 16 C 0.000000 17 C 2.346057 0.000000 18 H 2.251610 3.132917 0.000000 19 H 1.106060 3.133265 2.467677 0.000000 20 H 3.180619 1.098191 3.730463 3.731225 0.000000 21 H 2.886888 1.099012 3.848314 3.848205 1.863544 22 O 2.382617 1.439958 2.018873 3.124714 2.054173 23 O 1.444101 1.439929 3.124024 2.018872 2.054165 21 22 23 21 H 0.000000 22 O 2.085797 0.000000 23 O 2.085798 2.304125 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 -0.600624 0.669412 1.470322 2 6 0 -0.723576 1.302312 0.100026 3 6 0 -0.724438 -1.302476 0.097768 4 6 0 -0.601144 -0.671944 1.469209 5 1 0 -0.522370 1.307539 2.335839 6 1 0 -0.706101 2.408341 0.146591 7 1 0 -0.707757 -2.408583 0.142577 8 1 0 -0.523879 -1.311645 2.333675 9 6 0 -2.039987 0.774214 -0.535993 10 1 0 -2.155421 1.167178 -1.559865 11 1 0 -2.901361 1.156656 0.039799 12 6 0 -2.040564 -0.772336 -0.537192 13 1 0 -2.156990 -1.163543 -1.561624 14 1 0 -2.902108 -1.155115 0.038165 15 6 0 0.427770 -0.779043 -0.802942 16 6 0 0.427814 0.779651 -0.802135 17 6 0 2.325771 -0.000126 0.335270 18 1 0 0.405486 -1.233036 -1.811263 19 1 0 0.404714 1.234641 -1.810014 20 1 0 3.388632 -0.000362 0.058955 21 1 0 2.107643 -0.000127 1.412418 22 8 0 1.722459 -1.152058 -0.283234 23 8 0 1.722964 1.152067 -0.283172 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269353 1.1689182 1.0615084 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 388.0154403791 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Exercise 2 TS comp\Product1PM6opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114057283067 A.U. after 2 cycles NFock= 1 Conv=0.15D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=1.90D-01 Max=2.32D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.27D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=4.56D-03 Max=4.57D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=6.36D-04 Max=4.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=9.84D-05 Max=6.76D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=1.52D-05 Max=8.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.41D-06 Max=1.33D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 34 RMS=3.29D-07 Max=1.83D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=3.89D-08 Max=2.51D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.19D-09 Max=4.65D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 66.91 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 -- -1.16103 -1.10570 -1.04410 -0.96523 -0.96060 Alpha occ. eigenvalues -- -0.95220 -0.85738 -0.80248 -0.77611 -0.76451 Alpha occ. eigenvalues -- -0.66413 -0.63922 -0.63772 -0.61713 -0.58690 Alpha occ. eigenvalues -- -0.55834 -0.53874 -0.51921 -0.51501 -0.50931 Alpha occ. eigenvalues -- -0.48821 -0.48547 -0.47210 -0.46959 -0.44222 Alpha occ. eigenvalues -- -0.41844 -0.41594 -0.38068 -0.37894 -0.35035 Alpha virt. eigenvalues -- 0.03701 0.06158 0.08177 0.11364 0.12285 Alpha virt. eigenvalues -- 0.12600 0.13296 0.13585 0.14172 0.14834 Alpha virt. eigenvalues -- 0.15500 0.16499 0.17155 0.19037 0.19121 Alpha virt. eigenvalues -- 0.19571 0.20030 0.20334 0.20882 0.20982 Alpha virt. eigenvalues -- 0.21280 0.22444 0.22495 0.22705 0.22743 Alpha virt. eigenvalues -- 0.23013 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159185 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122517 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122519 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.159033 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854593 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858964 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858976 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854598 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.271141 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867850 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858607 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.271138 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.867850 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.858613 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.899110 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.899151 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.773239 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862682 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.862652 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.865831 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.884064 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.483870 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.483818 Mulliken charges: 1 1 C -0.159185 2 C -0.122517 3 C -0.122519 4 C -0.159033 5 H 0.145407 6 H 0.141036 7 H 0.141024 8 H 0.145402 9 C -0.271141 10 H 0.132150 11 H 0.141393 12 C -0.271138 13 H 0.132150 14 H 0.141387 15 C 0.100890 16 C 0.100849 17 C 0.226761 18 H 0.137318 19 H 0.137348 20 H 0.134169 21 H 0.115936 22 O -0.483870 23 O -0.483818 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013778 2 C 0.018519 3 C 0.018505 4 C -0.013631 9 C 0.002403 12 C 0.002399 15 C 0.238207 16 C 0.238198 17 C 0.476866 22 O -0.483870 23 O -0.483818 APT charges: 1 1 C -0.180240 2 C -0.121311 3 C -0.121274 4 C -0.180023 5 H 0.162879 6 H 0.125638 7 H 0.125624 8 H 0.162868 9 C -0.278372 10 H 0.128508 11 H 0.137298 12 C -0.278384 13 H 0.128528 14 H 0.137292 15 C 0.267568 16 C 0.267648 17 C 0.472393 18 H 0.093249 19 H 0.093307 20 H 0.108820 21 H 0.044645 22 O -0.648313 23 O -0.648373 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017361 2 C 0.004327 3 C 0.004350 4 C -0.017156 9 C -0.012566 12 C -0.012564 15 C 0.360818 16 C 0.360955 17 C 0.625858 22 O -0.648313 23 O -0.648373 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2766 Y= 0.0007 Z= -0.0411 Tot= 2.2770 N-N= 3.880154403791D+02 E-N=-6.996291307286D+02 KE=-3.767593161882D+01 Exact polarizability: 67.207 0.008 75.390 4.155 0.008 58.122 Approx polarizability: 46.587 0.008 61.817 5.055 0.010 43.060 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 --- -0.3671 -0.0730 -0.0031 1.1299 1.7831 2.2650 Low frequencies --- 101.3999 184.8027 224.1192 Diagonal vibrational polarizability: 11.8239218 6.1691210 12.4253807 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 -- 101.3999 184.8027 224.1192 Red. masses -- 4.5755 2.5940 1.8995 Frc consts -- 0.0277 0.0522 0.0562 IR Inten -- 0.3344 7.2454 0.0618 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.12 0.03 0.11 0.00 -0.04 0.02 0.08 -0.01 2 6 0.07 -0.03 0.07 0.02 0.00 -0.04 -0.01 0.02 -0.03 3 6 -0.07 -0.03 -0.07 0.02 0.00 -0.04 0.01 0.02 0.03 4 6 -0.06 -0.12 -0.03 0.11 0.00 -0.04 -0.02 0.08 0.01 5 1 0.11 -0.17 0.06 0.17 0.00 -0.05 0.05 0.10 -0.03 6 1 0.14 -0.04 0.13 0.02 0.00 -0.04 0.01 0.02 -0.10 7 1 -0.14 -0.04 -0.13 0.02 0.00 -0.04 -0.01 0.02 0.10 8 1 -0.11 -0.17 -0.06 0.17 0.00 -0.05 -0.05 0.10 0.03 9 6 0.00 0.08 0.11 -0.02 0.00 0.06 -0.08 -0.01 0.14 10 1 -0.09 0.22 0.17 -0.09 0.00 0.06 -0.35 0.17 0.24 11 1 0.06 0.00 0.24 0.02 0.00 0.12 0.01 -0.21 0.41 12 6 0.00 0.08 -0.11 -0.02 0.00 0.06 0.08 -0.01 -0.14 13 1 0.09 0.22 -0.17 -0.09 0.00 0.06 0.35 0.17 -0.24 14 1 -0.06 0.00 -0.24 0.02 0.00 0.12 -0.01 -0.21 -0.41 15 6 0.03 -0.05 0.05 0.00 0.00 -0.07 0.01 -0.04 0.01 16 6 -0.03 -0.05 -0.05 0.00 0.00 -0.07 -0.01 -0.04 -0.01 17 6 0.00 0.16 0.00 -0.21 0.00 0.22 0.00 -0.03 0.00 18 1 0.18 -0.11 0.07 0.02 -0.02 -0.06 -0.01 -0.06 0.02 19 1 -0.18 -0.11 -0.07 0.02 0.02 -0.06 0.01 -0.06 -0.02 20 1 0.00 0.07 0.00 -0.11 0.00 0.60 0.00 0.01 0.00 21 1 0.00 0.40 0.00 -0.58 0.00 0.14 0.00 -0.08 0.00 22 8 -0.03 0.03 0.27 0.00 0.02 -0.03 0.04 -0.02 -0.04 23 8 0.03 0.03 -0.27 0.00 -0.02 -0.03 -0.03 -0.02 0.04 4 5 6 A A A Frequencies -- 238.7924 317.5344 352.4863 Red. masses -- 4.0580 4.6099 2.7530 Frc consts -- 0.1363 0.2739 0.2015 IR Inten -- 13.6699 0.7890 1.9285 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.00 0.11 0.05 -0.06 -0.03 0.13 0.00 0.07 2 6 0.03 0.00 0.10 0.07 -0.04 -0.03 -0.03 0.00 0.09 3 6 0.03 0.00 0.10 -0.07 -0.04 0.03 -0.03 0.00 0.09 4 6 -0.17 0.00 0.11 -0.05 -0.06 0.03 0.13 0.00 0.07 5 1 -0.36 0.00 0.13 0.12 -0.04 -0.04 0.33 0.00 0.05 6 1 0.04 0.00 0.11 0.26 -0.04 -0.02 -0.06 0.00 0.13 7 1 0.04 0.00 0.11 -0.26 -0.04 0.02 -0.06 0.00 0.13 8 1 -0.36 0.00 0.13 -0.12 -0.04 0.04 0.33 0.00 0.06 9 6 0.07 0.00 -0.02 0.04 0.15 -0.04 0.09 0.00 -0.14 10 1 0.17 0.00 -0.04 0.12 0.12 -0.06 0.33 -0.01 -0.18 11 1 0.02 0.01 -0.11 0.05 0.26 -0.10 -0.04 0.01 -0.36 12 6 0.07 0.00 -0.02 -0.04 0.15 0.04 0.09 0.00 -0.14 13 1 0.17 0.00 -0.03 -0.12 0.12 0.07 0.33 0.01 -0.18 14 1 0.02 0.00 -0.10 -0.05 0.26 0.11 -0.04 -0.01 -0.36 15 6 0.00 0.00 0.05 0.05 -0.19 0.06 -0.08 -0.01 0.03 16 6 0.00 0.00 0.05 -0.05 -0.19 -0.06 -0.08 0.01 0.03 17 6 -0.07 0.00 0.04 0.00 0.11 0.00 -0.08 0.00 -0.02 18 1 -0.13 0.01 0.04 0.03 -0.31 0.11 -0.12 0.00 0.03 19 1 -0.13 -0.01 0.04 -0.03 -0.31 -0.11 -0.12 0.00 0.03 20 1 0.02 0.00 0.38 0.00 0.31 0.00 -0.09 0.00 -0.03 21 1 -0.43 0.00 -0.04 0.00 -0.02 0.00 -0.07 0.00 -0.02 22 8 0.11 0.03 -0.21 0.20 0.05 -0.12 -0.08 0.00 -0.01 23 8 0.11 -0.03 -0.21 -0.20 0.05 0.12 -0.08 0.00 -0.01 7 8 9 A A A Frequencies -- 375.9362 457.2632 527.6896 Red. masses -- 3.3035 4.1008 3.5179 Frc consts -- 0.2751 0.5052 0.5771 IR Inten -- 0.3351 3.0836 0.1488 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.02 -0.04 -0.07 0.00 0.03 0.13 0.12 0.10 2 6 0.08 -0.03 -0.04 0.17 0.02 0.01 -0.08 0.06 0.13 3 6 -0.08 -0.03 0.04 0.17 -0.02 0.01 0.08 0.06 -0.13 4 6 -0.23 -0.02 0.04 -0.07 0.00 0.03 -0.13 0.12 -0.10 5 1 0.58 0.00 -0.09 -0.43 0.00 0.06 0.41 0.02 0.14 6 1 -0.03 -0.03 -0.03 0.27 0.02 0.03 -0.13 0.06 0.05 7 1 0.03 -0.03 0.03 0.27 -0.02 0.03 0.13 0.06 -0.05 8 1 -0.58 0.00 0.09 -0.43 0.00 0.06 -0.41 0.02 -0.14 9 6 0.06 -0.11 0.01 0.18 0.01 0.07 0.00 -0.03 0.00 10 1 0.05 -0.11 0.01 0.12 0.00 0.07 0.21 -0.08 -0.05 11 1 0.10 -0.08 0.04 0.19 -0.01 0.10 -0.12 -0.03 -0.20 12 6 -0.06 -0.11 -0.01 0.18 -0.01 0.07 0.00 -0.03 0.00 13 1 -0.05 -0.11 -0.01 0.12 0.00 0.07 -0.21 -0.08 0.05 14 1 -0.10 -0.08 -0.04 0.19 0.01 0.10 0.12 -0.03 0.20 15 6 -0.07 0.06 0.04 -0.01 0.00 -0.15 0.11 -0.02 -0.07 16 6 0.07 0.06 -0.04 -0.01 0.00 -0.15 -0.11 -0.02 0.07 17 6 0.00 0.03 0.00 -0.12 0.00 -0.06 0.00 -0.02 0.00 18 1 -0.13 0.04 0.04 -0.01 -0.03 -0.13 0.23 0.04 -0.10 19 1 0.13 0.04 -0.04 -0.01 0.03 -0.13 -0.23 0.04 0.10 20 1 0.00 -0.03 0.00 -0.15 0.00 -0.18 0.00 0.13 0.00 21 1 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 -0.02 0.00 22 8 -0.05 0.08 -0.05 -0.15 -0.04 0.06 0.10 -0.09 0.04 23 8 0.05 0.08 0.05 -0.15 0.04 0.06 -0.10 -0.09 -0.04 10 11 12 A A A Frequencies -- 589.1984 621.6275 689.9304 Red. masses -- 4.2536 6.6805 6.7962 Frc consts -- 0.8700 1.5210 1.9060 IR Inten -- 0.1708 2.2270 0.1013 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.14 0.14 -0.02 0.01 -0.24 0.00 0.00 0.00 2 6 0.15 -0.02 0.09 -0.01 0.36 0.00 0.01 0.03 0.01 3 6 -0.15 -0.01 -0.09 -0.01 -0.36 0.00 0.01 -0.03 0.01 4 6 0.08 0.14 -0.14 -0.02 -0.01 -0.24 0.00 0.00 0.00 5 1 -0.36 0.06 0.21 0.05 -0.19 -0.08 -0.08 -0.01 0.02 6 1 0.17 -0.01 -0.08 -0.04 0.34 0.01 0.08 0.02 0.02 7 1 -0.17 -0.01 0.08 -0.04 -0.34 0.01 0.08 -0.02 0.02 8 1 0.36 0.06 -0.21 0.05 0.19 -0.08 -0.08 0.01 0.02 9 6 0.17 -0.13 0.08 0.13 0.04 0.07 0.03 0.01 0.01 10 1 0.24 -0.06 0.10 0.02 -0.06 0.05 0.09 -0.03 -0.01 11 1 0.21 -0.06 0.11 0.08 -0.09 0.08 -0.01 0.02 -0.06 12 6 -0.17 -0.13 -0.08 0.13 -0.04 0.07 0.03 -0.01 0.01 13 1 -0.24 -0.06 -0.10 0.02 0.06 0.05 0.09 0.03 -0.01 14 1 -0.21 -0.06 -0.11 0.08 0.09 0.08 -0.01 -0.02 -0.06 15 6 -0.05 -0.09 -0.04 -0.09 -0.05 0.19 -0.13 0.07 -0.10 16 6 0.05 -0.09 0.04 -0.09 0.05 0.19 -0.13 -0.07 -0.10 17 6 0.00 0.07 0.00 -0.02 0.00 -0.01 0.22 0.00 0.20 18 1 0.00 -0.11 -0.03 -0.09 0.19 0.07 0.06 -0.16 0.00 19 1 0.00 -0.11 0.03 -0.09 -0.19 0.07 0.06 0.16 0.00 20 1 0.00 0.01 0.00 -0.02 0.00 -0.01 0.17 0.00 -0.11 21 1 0.00 0.04 0.00 -0.02 0.00 -0.01 0.59 0.00 0.26 22 8 -0.01 0.06 -0.03 -0.01 0.01 -0.02 -0.05 0.37 -0.01 23 8 0.01 0.06 0.03 -0.01 -0.01 -0.02 -0.05 -0.37 -0.01 13 14 15 A A A Frequencies -- 753.7994 787.0560 834.8367 Red. masses -- 5.4734 1.2791 1.4774 Frc consts -- 1.8324 0.4668 0.6067 IR Inten -- 0.6032 21.4357 55.5255 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 -0.06 0.02 0.00 -0.03 -0.12 0.00 0.01 2 6 0.09 0.12 -0.02 -0.01 0.02 0.01 -0.02 0.01 0.01 3 6 -0.09 0.12 0.02 -0.01 -0.02 0.01 -0.02 -0.01 0.01 4 6 0.02 -0.06 0.06 0.02 0.00 -0.03 -0.12 0.00 0.01 5 1 -0.27 -0.07 -0.02 -0.16 -0.03 0.01 0.67 -0.01 -0.06 6 1 -0.04 0.11 0.15 0.00 0.02 -0.01 0.06 0.01 0.01 7 1 0.04 0.11 -0.15 0.00 -0.01 -0.01 0.06 -0.01 0.01 8 1 0.27 -0.07 0.02 -0.16 0.03 0.01 0.67 0.01 -0.06 9 6 0.14 -0.08 0.04 -0.05 0.00 0.08 0.03 0.01 0.04 10 1 0.08 -0.07 0.05 0.36 -0.29 -0.11 0.08 -0.09 0.00 11 1 0.21 -0.04 0.14 -0.17 0.29 -0.35 0.00 0.04 -0.04 12 6 -0.14 -0.08 -0.04 -0.05 0.00 0.08 0.03 -0.01 0.04 13 1 -0.08 -0.07 -0.05 0.36 0.29 -0.11 0.08 0.09 0.00 14 1 -0.21 -0.04 -0.14 -0.17 -0.29 -0.35 0.00 -0.04 -0.04 15 6 0.05 0.20 0.19 0.01 -0.01 -0.03 0.02 0.00 -0.06 16 6 -0.05 0.20 -0.19 0.01 0.01 -0.03 0.02 0.00 -0.06 17 6 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 0.16 0.21 0.04 -0.03 -0.02 0.03 -0.07 -0.02 19 1 -0.04 0.16 -0.21 0.04 0.03 -0.02 0.03 0.07 -0.02 20 1 0.00 0.32 0.00 0.01 0.00 0.01 0.01 0.00 0.02 21 1 0.00 -0.04 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 22 8 0.17 -0.12 0.03 0.01 -0.01 0.01 0.01 0.00 0.01 23 8 -0.17 -0.12 -0.03 0.01 0.01 0.01 0.01 0.00 0.01 16 17 18 A A A Frequencies -- 893.5331 912.3468 924.6572 Red. masses -- 2.9521 2.4797 3.2029 Frc consts -- 1.3887 1.2161 1.6134 IR Inten -- 31.1070 17.3801 12.7411 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.13 -0.02 0.00 -0.03 -0.01 -0.09 -0.08 2 6 -0.03 -0.03 0.03 0.07 -0.10 -0.07 -0.01 0.26 0.02 3 6 0.03 -0.03 -0.03 0.07 0.10 -0.07 0.01 0.26 -0.02 4 6 -0.02 0.03 -0.13 -0.02 0.00 -0.03 0.01 -0.09 0.08 5 1 -0.07 -0.12 0.24 0.13 0.09 -0.12 0.01 -0.21 0.03 6 1 0.00 -0.05 0.04 0.27 -0.09 -0.25 0.04 0.22 0.03 7 1 0.00 -0.05 -0.04 0.27 0.09 -0.25 -0.04 0.22 -0.03 8 1 0.07 -0.12 -0.24 0.13 -0.10 -0.12 -0.01 -0.21 -0.03 9 6 -0.09 0.01 0.02 0.01 -0.01 0.03 0.00 -0.06 0.03 10 1 0.13 -0.01 -0.02 0.08 -0.15 -0.05 0.08 -0.16 -0.02 11 1 -0.25 -0.04 -0.22 0.08 0.21 -0.03 -0.12 -0.18 -0.08 12 6 0.09 0.01 -0.02 0.01 0.00 0.03 0.00 -0.06 -0.03 13 1 -0.13 -0.01 0.02 0.08 0.15 -0.05 -0.08 -0.16 0.02 14 1 0.25 -0.04 0.22 0.08 -0.22 -0.03 0.12 -0.18 0.08 15 6 -0.03 0.02 0.21 -0.01 0.13 0.15 0.01 -0.10 -0.02 16 6 0.03 0.03 -0.21 -0.01 -0.13 0.15 -0.01 -0.10 0.02 17 6 0.00 -0.11 0.00 -0.02 0.00 0.01 0.00 -0.01 0.00 18 1 -0.06 -0.24 0.29 -0.11 0.39 0.00 0.01 -0.41 0.11 19 1 0.06 -0.24 -0.29 -0.11 -0.39 0.00 -0.01 -0.41 -0.11 20 1 0.00 -0.32 0.00 -0.05 0.00 -0.07 0.00 -0.28 0.00 21 1 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 22 8 -0.02 0.05 -0.02 -0.06 0.02 -0.03 -0.04 0.04 -0.02 23 8 0.02 0.05 0.02 -0.06 -0.02 -0.03 0.04 0.04 0.02 19 20 21 A A A Frequencies -- 954.6413 965.6743 966.1748 Red. masses -- 1.5861 2.2641 1.8364 Frc consts -- 0.8516 1.2439 1.0100 IR Inten -- 5.5994 0.9959 0.4438 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 0.07 0.00 0.00 0.02 -0.10 0.01 -0.08 2 6 0.00 0.02 -0.01 0.06 0.07 0.04 -0.03 -0.05 0.01 3 6 0.00 0.02 0.01 0.06 -0.08 0.04 0.03 -0.04 -0.02 4 6 0.12 0.00 -0.07 0.01 0.00 0.03 0.10 0.01 0.08 5 1 0.57 -0.10 0.07 0.07 -0.08 0.08 0.33 0.19 -0.25 6 1 0.02 0.01 0.01 0.54 0.06 0.13 -0.02 -0.03 0.00 7 1 -0.02 0.01 -0.01 0.54 -0.06 0.13 0.00 -0.03 -0.01 8 1 -0.57 -0.10 -0.07 0.05 0.09 0.10 -0.33 0.19 0.24 9 6 0.03 0.00 -0.07 -0.11 0.14 -0.06 0.04 0.00 0.12 10 1 -0.26 -0.03 -0.02 -0.06 0.19 -0.02 0.41 0.10 0.08 11 1 0.16 -0.01 0.17 -0.08 0.11 -0.04 -0.11 0.04 -0.16 12 6 -0.03 0.00 0.07 -0.11 -0.14 -0.07 -0.03 0.01 -0.12 13 1 0.26 -0.03 0.02 -0.09 -0.18 -0.03 -0.41 0.11 -0.08 14 1 -0.16 -0.01 -0.17 -0.08 -0.11 -0.04 0.12 0.04 0.16 15 6 0.00 0.00 0.02 -0.03 0.06 -0.03 0.01 0.00 0.01 16 6 0.00 0.00 -0.02 -0.03 -0.06 -0.03 -0.01 0.01 -0.01 17 6 0.00 -0.03 0.00 0.05 0.00 -0.02 0.00 -0.07 0.00 18 1 0.02 -0.06 0.05 -0.04 0.11 -0.05 0.09 0.01 0.00 19 1 -0.02 -0.06 -0.05 -0.05 -0.11 -0.05 -0.09 0.01 0.00 20 1 0.00 -0.06 0.00 0.10 -0.01 0.22 0.00 -0.19 -0.01 21 1 0.00 0.03 0.00 -0.15 0.00 -0.04 0.00 0.07 0.00 22 8 0.01 0.01 0.00 0.01 -0.02 0.02 0.01 0.03 0.01 23 8 -0.01 0.01 0.00 0.01 0.03 0.02 -0.01 0.03 -0.01 22 23 24 A A A Frequencies -- 988.4968 1000.1069 1034.6639 Red. masses -- 1.8847 1.7089 2.0048 Frc consts -- 1.0850 1.0071 1.2645 IR Inten -- 42.0861 14.3512 3.5277 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.02 -0.01 0.00 0.00 0.01 0.02 0.15 2 6 0.00 0.02 0.00 0.04 0.01 0.01 -0.02 0.11 -0.07 3 6 0.00 0.02 0.00 0.04 -0.01 0.01 -0.02 -0.11 -0.07 4 6 0.05 -0.01 -0.02 -0.01 0.00 0.00 0.01 -0.02 0.15 5 1 0.19 -0.06 0.04 0.05 -0.03 0.02 0.00 0.13 0.07 6 1 0.04 0.02 -0.03 0.08 0.01 0.10 -0.13 0.10 -0.29 7 1 -0.04 0.02 0.03 0.08 -0.01 0.10 -0.13 -0.10 -0.29 8 1 -0.19 -0.06 -0.04 0.05 0.03 0.02 0.00 -0.13 0.07 9 6 -0.04 0.00 0.05 -0.05 0.04 -0.02 0.00 -0.02 -0.01 10 1 0.16 -0.02 0.01 -0.03 0.04 -0.01 -0.16 -0.23 -0.08 11 1 -0.17 -0.05 -0.14 0.00 0.09 0.00 0.01 0.03 -0.03 12 6 0.04 0.00 -0.05 -0.05 -0.04 -0.02 0.00 0.02 -0.01 13 1 -0.16 -0.02 -0.01 -0.03 -0.04 -0.01 -0.16 0.23 -0.08 14 1 0.17 -0.05 0.14 0.00 -0.09 0.00 0.01 -0.03 -0.03 15 6 -0.07 -0.01 0.03 0.05 -0.05 0.02 0.00 0.02 -0.04 16 6 0.07 -0.01 -0.03 0.05 0.05 0.02 0.00 -0.02 -0.04 17 6 0.00 0.18 0.00 -0.16 0.00 0.10 0.01 0.00 0.04 18 1 -0.35 0.05 0.01 0.04 -0.02 0.01 0.14 0.40 -0.22 19 1 0.35 0.05 -0.01 0.04 0.02 0.01 0.14 -0.40 -0.22 20 1 0.00 0.61 0.00 -0.30 0.00 -0.68 -0.01 0.00 -0.06 21 1 0.00 -0.23 0.00 0.53 0.00 0.18 0.10 0.00 0.04 22 8 -0.03 -0.08 -0.01 0.01 0.01 -0.04 0.01 -0.02 -0.01 23 8 0.03 -0.08 0.01 0.01 -0.01 -0.04 0.01 0.02 -0.01 25 26 27 A A A Frequencies -- 1049.6934 1061.9318 1067.7444 Red. masses -- 2.2894 1.6436 1.3028 Frc consts -- 1.4863 1.0920 0.8751 IR Inten -- 2.2404 2.8403 4.6678 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.01 0.00 0.00 0.01 -0.01 0.01 2 6 -0.06 -0.02 0.04 -0.09 -0.01 0.00 -0.05 0.01 -0.01 3 6 -0.06 0.02 0.04 0.09 -0.01 0.00 0.05 0.01 0.01 4 6 0.00 0.00 -0.05 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 5 1 -0.04 -0.09 0.02 -0.05 0.02 -0.01 -0.02 -0.06 0.05 6 1 0.03 -0.02 -0.04 -0.44 0.00 0.04 -0.29 0.01 -0.06 7 1 0.03 0.02 -0.04 0.44 0.00 -0.04 0.29 0.01 0.06 8 1 -0.04 0.09 0.02 0.05 0.02 0.01 0.02 -0.06 -0.05 9 6 0.03 -0.03 0.03 0.09 0.02 0.00 0.04 0.01 0.01 10 1 0.16 0.20 0.10 0.02 0.18 0.06 0.04 0.10 0.04 11 1 -0.16 -0.30 -0.06 0.16 0.07 0.10 0.04 0.02 0.03 12 6 0.03 0.03 0.03 -0.09 0.02 0.00 -0.04 0.01 -0.01 13 1 0.16 -0.20 0.10 -0.02 0.18 -0.06 -0.04 0.10 -0.04 14 1 -0.16 0.30 -0.06 -0.16 0.07 -0.10 -0.04 0.02 -0.03 15 6 -0.03 0.09 -0.06 0.06 -0.02 0.04 -0.05 -0.01 0.00 16 6 -0.03 -0.09 -0.06 -0.06 -0.02 -0.04 0.05 -0.01 0.00 17 6 0.08 0.00 0.18 0.00 0.04 0.00 0.00 0.07 0.00 18 1 -0.28 0.25 -0.12 0.00 -0.24 0.12 -0.25 0.03 -0.01 19 1 -0.28 -0.25 -0.12 0.00 -0.24 -0.12 0.25 0.03 0.01 20 1 0.00 0.00 -0.12 0.00 0.20 0.00 0.00 -0.41 0.00 21 1 0.35 0.00 0.18 0.00 -0.46 0.00 0.00 0.68 0.00 22 8 0.01 -0.10 -0.03 -0.07 0.00 -0.01 0.03 -0.04 -0.02 23 8 0.01 0.10 -0.03 0.06 0.00 0.01 -0.03 -0.04 0.02 28 29 30 A A A Frequencies -- 1081.5253 1086.4866 1108.8178 Red. masses -- 2.9803 1.5277 1.5170 Frc consts -- 2.0539 1.0626 1.0989 IR Inten -- 14.1143 14.3135 40.5443 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.03 2 6 0.03 -0.01 0.02 0.02 -0.02 -0.02 0.07 -0.01 0.03 3 6 -0.03 -0.01 -0.02 0.02 0.02 -0.02 0.07 0.01 0.03 4 6 0.01 0.01 0.01 0.00 0.01 0.00 -0.02 0.01 -0.03 5 1 0.02 0.12 -0.09 -0.01 0.12 -0.09 0.08 -0.22 0.12 6 1 0.29 -0.01 0.23 -0.01 -0.02 0.19 -0.30 -0.02 0.30 7 1 -0.29 -0.01 -0.23 -0.01 0.02 0.19 -0.30 0.02 0.30 8 1 -0.02 0.12 0.09 -0.01 -0.12 -0.09 0.08 0.22 0.12 9 6 0.00 -0.02 -0.01 0.02 0.02 -0.02 -0.04 -0.04 -0.02 10 1 -0.04 -0.08 -0.03 -0.20 -0.29 -0.11 0.00 0.01 0.00 11 1 0.03 -0.01 0.02 0.24 0.32 0.11 0.08 0.14 0.04 12 6 0.00 -0.02 0.01 0.02 -0.02 -0.02 -0.04 0.04 -0.02 13 1 0.04 -0.08 0.03 -0.20 0.29 -0.11 0.00 -0.02 0.00 14 1 -0.03 -0.01 -0.02 0.24 -0.32 0.11 0.08 -0.14 0.04 15 6 0.19 -0.01 0.10 -0.09 -0.04 -0.01 0.05 -0.05 -0.01 16 6 -0.19 -0.01 -0.10 -0.09 0.04 -0.01 0.05 0.05 -0.01 17 6 0.00 0.18 0.00 0.07 0.00 0.09 0.07 0.00 0.02 18 1 0.06 0.25 -0.05 -0.24 -0.16 0.06 -0.04 0.38 -0.20 19 1 -0.06 0.25 0.05 -0.24 0.16 0.06 -0.04 -0.38 -0.20 20 1 0.00 -0.56 0.00 0.06 0.00 0.05 0.07 0.00 0.12 21 1 0.00 0.18 0.00 0.15 0.00 0.08 -0.06 0.00 0.00 22 8 -0.09 -0.06 -0.08 0.02 -0.06 -0.01 -0.05 0.01 -0.01 23 8 0.09 -0.06 0.08 0.02 0.06 -0.01 -0.05 -0.01 -0.01 31 32 33 A A A Frequencies -- 1115.2403 1115.5677 1144.4326 Red. masses -- 1.3588 1.3125 1.1296 Frc consts -- 0.9957 0.9623 0.8716 IR Inten -- 0.6850 0.9066 0.4578 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 -0.02 0.03 0.00 -0.02 0.01 2 6 -0.05 -0.03 -0.04 -0.01 0.01 -0.05 -0.01 0.01 -0.03 3 6 -0.05 0.03 -0.04 0.01 0.01 0.05 0.01 0.01 0.03 4 6 0.00 0.01 0.01 0.00 -0.02 -0.03 0.00 -0.02 -0.01 5 1 -0.05 0.35 -0.27 0.02 -0.16 0.12 0.01 -0.17 0.12 6 1 0.00 -0.03 0.40 -0.04 0.02 -0.37 0.11 0.02 -0.42 7 1 0.00 0.03 0.39 0.04 0.02 0.38 -0.11 0.02 0.43 8 1 -0.05 -0.35 -0.26 -0.02 -0.17 -0.13 -0.01 -0.17 -0.12 9 6 0.04 0.08 0.03 -0.01 0.01 0.09 0.03 0.00 -0.03 10 1 0.09 0.11 0.04 0.01 -0.32 -0.06 0.12 0.32 0.08 11 1 -0.07 -0.08 -0.03 0.12 0.41 -0.01 -0.10 -0.27 -0.04 12 6 0.04 -0.08 0.03 0.01 0.00 -0.08 -0.03 0.00 0.03 13 1 0.09 -0.10 0.03 0.00 -0.32 0.07 -0.12 0.32 -0.08 14 1 -0.07 0.06 -0.03 -0.12 0.41 0.01 0.10 -0.27 0.04 15 6 -0.01 -0.04 0.01 0.04 0.01 -0.01 0.03 0.00 0.01 16 6 -0.01 0.04 0.00 -0.04 0.01 0.01 -0.04 0.00 -0.01 17 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 18 1 0.16 0.25 -0.13 0.04 0.09 -0.04 0.04 0.20 -0.07 19 1 0.16 -0.25 -0.13 -0.03 0.09 0.04 -0.04 0.19 0.07 20 1 0.01 0.00 0.02 0.00 -0.06 0.00 0.00 -0.05 0.00 21 1 -0.02 0.00 -0.01 0.00 -0.06 0.00 0.00 -0.10 0.00 22 8 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 23 8 0.00 -0.01 0.00 0.01 0.00 0.00 0.01 0.01 0.00 34 35 36 A A A Frequencies -- 1145.2362 1156.0177 1183.9661 Red. masses -- 4.0577 1.7003 1.4842 Frc consts -- 3.1356 1.3388 1.2258 IR Inten -- 155.1572 6.1374 2.2801 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.04 -0.02 0.02 0.01 0.00 0.00 0.00 2 6 -0.03 0.04 -0.02 0.12 0.02 0.00 -0.05 -0.03 -0.01 3 6 -0.03 -0.04 -0.02 0.12 -0.02 0.00 -0.05 0.03 -0.01 4 6 0.01 -0.02 0.04 -0.02 -0.02 0.01 0.00 0.00 0.00 5 1 -0.03 0.22 -0.11 0.08 0.31 -0.22 -0.01 -0.20 0.15 6 1 0.02 0.05 -0.31 -0.19 0.04 -0.25 -0.30 0.00 -0.24 7 1 0.01 -0.05 -0.27 -0.19 -0.04 -0.24 -0.30 0.00 -0.24 8 1 -0.03 -0.24 -0.12 0.08 -0.31 -0.22 -0.01 0.20 0.15 9 6 0.00 0.10 0.01 -0.06 -0.04 0.00 0.04 0.13 0.01 10 1 0.04 0.12 0.02 0.27 0.35 0.10 0.15 0.26 0.06 11 1 -0.08 -0.04 -0.04 -0.04 0.02 -0.03 0.21 0.34 0.11 12 6 -0.01 -0.10 0.01 -0.06 0.04 0.00 0.04 -0.13 0.01 13 1 0.02 -0.09 0.01 0.27 -0.35 0.10 0.15 -0.26 0.06 14 1 -0.07 0.01 -0.03 -0.04 -0.02 -0.03 0.21 -0.34 0.11 15 6 0.19 -0.08 0.05 -0.08 -0.06 0.01 -0.02 0.02 -0.01 16 6 0.18 0.08 0.05 -0.08 0.06 0.01 -0.02 -0.02 -0.01 17 6 0.19 0.00 0.12 0.01 0.00 0.01 -0.01 0.00 0.00 18 1 -0.15 -0.35 0.16 -0.09 -0.03 -0.01 0.08 0.03 -0.02 19 1 -0.15 0.37 0.16 -0.09 0.03 0.00 0.08 -0.03 -0.02 20 1 0.13 0.00 0.13 0.03 0.00 0.05 -0.01 0.00 0.00 21 1 -0.13 -0.01 0.03 0.06 0.00 0.02 0.03 0.00 0.00 22 8 -0.18 -0.03 -0.09 0.02 -0.01 0.01 0.02 0.00 0.00 23 8 -0.18 0.03 -0.09 0.02 0.01 0.01 0.02 0.00 0.00 37 38 39 A A A Frequencies -- 1194.9114 1214.0744 1216.3560 Red. masses -- 1.8936 1.6056 1.6132 Frc consts -- 1.5930 1.3944 1.4063 IR Inten -- 0.7888 9.8747 0.6392 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 0.00 -0.01 0.01 0.01 -0.01 0.04 2 6 0.16 -0.01 0.01 0.02 -0.03 -0.06 -0.02 -0.03 -0.05 3 6 -0.16 -0.01 -0.01 0.02 0.03 -0.06 0.02 -0.03 0.05 4 6 0.03 -0.01 0.01 0.00 0.01 0.01 -0.01 -0.01 -0.04 5 1 0.04 0.00 -0.01 0.04 -0.24 0.18 0.00 0.05 -0.02 6 1 -0.50 0.01 -0.18 0.16 -0.03 0.04 0.31 -0.02 -0.09 7 1 0.50 0.01 0.18 0.16 0.03 0.04 -0.31 -0.02 0.09 8 1 -0.04 0.00 0.01 0.05 0.24 0.18 0.00 0.06 0.03 9 6 -0.08 0.00 -0.03 0.00 -0.02 0.01 0.01 -0.01 0.01 10 1 0.08 0.11 0.01 0.09 0.03 0.01 0.06 0.06 0.02 11 1 -0.08 -0.02 -0.05 -0.05 -0.10 -0.01 -0.01 -0.03 -0.02 12 6 0.08 0.00 0.03 0.00 0.02 0.01 -0.01 -0.01 -0.01 13 1 -0.08 0.11 -0.01 0.09 -0.03 0.01 -0.06 0.06 -0.02 14 1 0.08 -0.02 0.05 -0.05 0.10 -0.01 0.01 -0.03 0.02 15 6 0.02 0.03 -0.02 -0.09 -0.05 0.04 0.06 0.10 -0.08 16 6 -0.02 0.03 0.02 -0.08 0.05 0.04 -0.06 0.10 0.08 17 6 0.00 0.04 0.00 0.06 0.00 0.05 0.00 0.01 0.00 18 1 0.32 -0.17 0.06 0.57 -0.08 0.02 -0.11 -0.51 0.21 19 1 -0.32 -0.17 -0.06 0.57 0.09 0.02 0.12 -0.50 -0.21 20 1 0.00 0.00 0.00 0.04 0.00 0.05 0.00 0.10 0.00 21 1 0.00 0.14 0.00 0.05 0.00 0.03 0.00 0.27 0.00 22 8 -0.01 -0.03 -0.03 -0.03 -0.05 -0.04 -0.01 -0.03 -0.01 23 8 0.01 -0.03 0.03 -0.03 0.05 -0.04 0.01 -0.03 0.01 40 41 42 A A A Frequencies -- 1232.1687 1234.2880 1265.9816 Red. masses -- 1.6101 1.8906 1.4283 Frc consts -- 1.4403 1.6970 1.3487 IR Inten -- 3.6750 3.3408 0.0046 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 -0.05 0.02 2 6 -0.07 0.00 0.07 0.01 0.05 0.06 0.00 0.01 0.12 3 6 0.07 0.00 -0.07 0.01 -0.05 0.06 0.00 0.01 -0.12 4 6 -0.01 0.00 0.03 0.00 0.00 -0.01 0.00 -0.05 -0.02 5 1 -0.02 0.03 -0.04 -0.02 0.22 -0.17 -0.03 0.34 -0.27 6 1 0.16 0.01 -0.23 -0.21 0.03 0.21 0.00 0.03 -0.39 7 1 -0.17 0.00 0.23 -0.21 -0.03 0.21 -0.01 0.02 0.39 8 1 0.02 0.02 0.04 -0.02 -0.22 -0.17 0.03 0.34 0.27 9 6 0.03 0.00 0.00 -0.02 -0.05 -0.02 -0.02 0.01 -0.03 10 1 -0.12 -0.04 0.00 0.03 0.06 0.01 -0.01 -0.08 -0.05 11 1 0.04 0.05 0.01 0.15 0.17 0.10 0.08 -0.01 0.13 12 6 -0.03 0.00 0.00 -0.02 0.05 -0.02 0.02 0.01 0.03 13 1 0.12 -0.04 0.00 0.03 -0.06 0.01 0.02 -0.08 0.05 14 1 -0.04 0.05 -0.01 0.15 -0.18 0.10 -0.08 -0.01 -0.13 15 6 -0.08 0.01 0.05 0.02 0.16 -0.01 0.00 0.01 0.02 16 6 0.08 0.00 -0.05 0.02 -0.16 -0.01 0.00 0.01 -0.02 17 6 0.00 0.03 0.00 0.00 0.00 0.03 0.00 0.01 0.00 18 1 0.50 -0.05 0.03 0.42 -0.17 0.10 -0.26 -0.04 0.04 19 1 -0.50 -0.05 -0.03 0.42 0.17 0.10 0.26 -0.04 -0.04 20 1 0.00 0.31 0.00 -0.04 0.00 -0.13 0.00 -0.18 0.00 21 1 0.00 0.36 0.00 -0.07 0.00 0.00 0.00 -0.20 0.00 22 8 -0.04 -0.03 -0.05 -0.02 -0.03 -0.03 0.02 0.01 0.02 23 8 0.04 -0.03 0.05 -0.02 0.03 -0.03 -0.02 0.01 -0.02 43 44 45 A A A Frequencies -- 1269.8332 1284.4892 1290.6234 Red. masses -- 1.6490 1.1255 1.1233 Frc consts -- 1.5666 1.0941 1.1025 IR Inten -- 9.3043 19.2295 3.6265 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 0.00 -0.02 0.02 0.00 0.00 -0.01 2 6 -0.10 0.01 0.07 0.02 0.01 0.00 0.00 0.00 0.02 3 6 -0.10 -0.01 0.07 -0.02 0.01 0.00 0.00 0.00 0.02 4 6 0.01 0.00 -0.02 0.00 -0.02 -0.02 0.00 0.00 -0.01 5 1 -0.05 0.09 -0.08 0.00 0.10 -0.07 -0.01 0.03 -0.03 6 1 0.43 0.01 -0.14 -0.01 0.01 -0.02 -0.02 0.00 -0.03 7 1 0.43 -0.01 -0.14 0.01 0.01 0.02 -0.02 0.00 -0.03 8 1 -0.05 -0.09 -0.08 0.00 0.10 0.07 -0.01 -0.03 -0.03 9 6 0.00 -0.09 -0.02 0.04 -0.03 0.02 -0.01 0.01 -0.01 10 1 0.09 0.17 0.06 -0.42 0.16 0.14 0.05 -0.09 -0.05 11 1 0.25 0.30 0.13 -0.18 0.17 -0.42 0.02 -0.07 0.08 12 6 0.00 0.09 -0.02 -0.04 -0.03 -0.02 -0.01 -0.01 -0.01 13 1 0.09 -0.17 0.06 0.42 0.16 -0.14 0.05 0.09 -0.04 14 1 0.25 -0.30 0.13 0.18 0.17 0.42 0.02 0.07 0.08 15 6 0.02 -0.07 -0.02 -0.01 0.01 -0.01 0.02 0.01 0.00 16 6 0.02 0.07 -0.02 0.01 0.01 0.01 0.02 -0.01 0.00 17 6 0.01 0.00 0.00 0.00 0.03 0.00 -0.06 0.00 -0.05 18 1 0.10 0.14 -0.10 0.01 -0.01 0.00 0.06 -0.01 0.01 19 1 0.10 -0.14 -0.10 -0.01 -0.01 0.00 0.06 0.01 0.01 20 1 0.02 0.00 0.04 0.00 -0.15 0.00 0.12 0.00 0.65 21 1 0.02 0.00 0.00 0.00 -0.14 0.00 0.70 0.00 0.10 22 8 0.00 0.01 0.00 0.01 0.00 0.01 -0.01 -0.01 -0.01 23 8 0.00 -0.01 0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.01 46 47 48 A A A Frequencies -- 1293.2831 1293.8545 1296.2641 Red. masses -- 1.6079 1.1337 1.6150 Frc consts -- 1.5845 1.1182 1.5988 IR Inten -- 6.3914 22.8544 0.2549 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.08 0.00 0.00 -0.01 -0.01 0.03 -0.07 2 6 0.02 0.02 -0.04 0.00 -0.01 0.03 0.01 0.00 0.07 3 6 -0.02 0.02 0.04 0.00 0.01 0.03 -0.01 0.00 -0.07 4 6 0.00 -0.05 -0.08 0.00 0.00 -0.01 0.01 0.03 0.07 5 1 -0.01 0.26 -0.17 -0.01 0.03 -0.03 0.01 -0.15 0.08 6 1 -0.14 0.02 0.00 0.00 0.00 -0.08 0.04 0.01 -0.04 7 1 0.14 0.02 0.00 0.00 0.00 -0.08 -0.04 0.01 0.04 8 1 0.01 0.26 0.17 -0.01 -0.03 -0.03 -0.01 -0.15 -0.08 9 6 0.03 0.04 0.02 -0.04 0.04 -0.02 -0.04 -0.07 -0.03 10 1 -0.07 -0.14 -0.04 0.34 -0.28 -0.17 -0.05 0.28 0.11 11 1 -0.12 -0.18 -0.06 0.13 -0.26 0.39 0.13 0.34 -0.04 12 6 -0.04 0.03 -0.02 -0.04 -0.04 -0.02 0.04 -0.07 0.03 13 1 0.08 -0.13 0.04 0.33 0.28 -0.17 0.05 0.28 -0.11 14 1 0.12 -0.18 0.07 0.12 0.26 0.39 -0.13 0.34 0.05 15 6 0.06 -0.04 0.02 -0.01 -0.01 -0.01 0.06 -0.02 0.02 16 6 -0.06 -0.04 -0.02 -0.01 0.01 -0.01 -0.06 -0.02 -0.02 17 6 0.00 -0.11 0.00 0.02 0.00 0.01 0.00 -0.09 0.00 18 1 -0.07 0.15 -0.07 0.03 0.04 -0.03 -0.29 0.04 -0.01 19 1 0.07 0.15 0.07 0.03 -0.05 -0.03 0.29 0.04 0.01 20 1 0.00 0.52 -0.01 -0.03 -0.01 -0.16 0.00 0.38 0.00 21 1 -0.01 0.47 0.00 -0.17 -0.01 -0.02 0.00 0.34 0.00 22 8 -0.04 0.02 -0.01 0.01 0.00 0.00 -0.02 0.02 0.00 23 8 0.04 0.02 0.01 0.00 0.00 0.00 0.02 0.02 0.00 49 50 51 A A A Frequencies -- 1312.0167 1332.4567 1746.0605 Red. masses -- 1.7589 1.7865 8.3655 Frc consts -- 1.7839 1.8688 15.0267 IR Inten -- 19.8989 16.7266 0.0081 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.06 0.01 -0.05 0.10 0.00 0.57 -0.05 2 6 0.03 -0.05 0.14 -0.02 0.06 -0.08 0.00 -0.04 0.00 3 6 0.03 0.05 0.14 0.02 0.06 0.08 0.00 0.04 0.00 4 6 -0.01 0.00 -0.06 -0.01 -0.05 -0.10 0.00 -0.57 -0.05 5 1 0.00 0.11 -0.13 -0.02 0.26 -0.15 0.03 0.15 0.29 6 1 -0.08 -0.02 -0.31 0.08 0.03 0.11 0.02 0.01 0.24 7 1 -0.08 0.02 -0.31 -0.08 0.03 -0.11 0.02 -0.01 0.24 8 1 0.00 -0.11 -0.13 0.02 0.26 0.15 0.03 -0.15 0.29 9 6 0.02 0.06 -0.01 -0.07 -0.07 -0.02 0.00 0.01 0.00 10 1 -0.39 -0.16 -0.03 0.27 0.33 0.09 -0.01 -0.01 0.00 11 1 -0.13 -0.04 -0.18 0.18 0.28 0.10 0.00 -0.01 0.00 12 6 0.03 -0.06 -0.01 0.07 -0.07 0.02 0.00 -0.01 0.00 13 1 -0.39 0.16 -0.03 -0.27 0.33 -0.09 -0.01 0.01 0.00 14 1 -0.13 0.04 -0.18 -0.18 0.28 -0.10 0.00 0.01 0.00 15 6 -0.03 -0.04 -0.01 -0.04 -0.02 0.00 0.00 -0.01 0.00 16 6 -0.03 0.04 -0.01 0.04 -0.02 0.00 0.00 0.01 0.00 17 6 0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 18 1 0.27 0.12 -0.08 0.18 0.08 -0.04 0.01 0.01 -0.01 19 1 0.27 -0.12 -0.08 -0.18 0.08 0.04 0.01 -0.01 -0.01 20 1 0.00 0.00 -0.06 0.00 -0.03 0.00 0.00 0.00 0.00 21 1 -0.07 0.00 -0.01 0.00 -0.04 0.00 0.01 0.00 0.00 22 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2660.5914 2666.6283 2688.6782 Red. masses -- 1.0896 1.0812 1.0921 Frc consts -- 4.5445 4.5300 4.6515 IR Inten -- 22.5532 0.1313 66.8090 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 -0.01 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.02 0.00 -0.05 0.03 0.00 -0.06 10 1 0.00 0.00 0.00 0.07 -0.19 0.46 0.07 -0.19 0.46 11 1 0.00 0.00 0.00 -0.40 0.18 0.24 -0.39 0.18 0.23 12 6 0.00 0.00 0.00 -0.02 0.00 0.05 0.03 0.00 -0.06 13 1 0.00 0.00 0.00 -0.08 -0.19 -0.46 0.07 0.19 0.46 14 1 0.00 0.00 0.00 0.40 0.18 -0.24 -0.39 -0.18 0.23 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.05 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 -0.03 -0.06 19 1 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 0.03 -0.06 20 1 -0.48 0.00 0.08 0.00 0.00 0.00 -0.01 0.00 0.00 21 1 -0.13 0.00 0.86 0.00 0.00 0.00 0.00 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2695.7757 2702.4523 2705.3985 Red. masses -- 1.0673 1.0620 1.0489 Frc consts -- 4.5700 4.5697 4.5232 IR Inten -- 17.4109 70.6334 40.3090 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 -0.04 0.00 0.00 0.07 0.00 0.00 -0.07 0.00 7 1 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 -0.01 0.01 -0.01 0.03 0.00 0.00 -0.01 11 1 0.02 -0.01 -0.01 -0.04 0.02 0.02 0.02 -0.01 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.01 0.01 0.01 0.03 0.00 0.00 -0.01 14 1 -0.02 -0.01 0.01 -0.04 -0.02 0.02 0.02 0.01 -0.01 15 6 0.00 -0.02 -0.04 0.00 -0.02 -0.04 0.00 0.01 0.02 16 6 0.00 -0.03 0.04 0.00 0.02 -0.04 0.00 -0.01 0.02 17 6 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.05 0.00 -0.02 18 1 0.02 0.28 0.64 0.02 0.26 0.58 -0.01 -0.12 -0.27 19 1 -0.03 0.28 -0.64 0.02 -0.25 0.57 -0.01 0.12 -0.26 20 1 0.00 0.00 0.00 0.35 0.00 -0.08 0.76 0.00 -0.18 21 1 0.00 0.00 0.00 -0.05 0.00 0.22 -0.10 0.00 0.43 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2717.4909 2718.9480 2748.0456 Red. masses -- 1.0675 1.0683 1.0519 Frc consts -- 4.6447 4.6530 4.6804 IR Inten -- 97.8655 1.2636 27.2975 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.00 -0.05 0.00 0.00 -0.05 0.00 -0.01 0.00 0.00 3 6 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 5 1 0.00 -0.02 -0.03 0.00 -0.04 -0.05 0.00 0.00 0.00 6 1 0.01 0.70 0.03 0.01 0.69 0.03 0.00 -0.04 0.00 7 1 -0.01 0.70 -0.03 0.01 -0.69 0.03 0.00 -0.04 0.00 8 1 0.00 -0.02 0.03 0.00 0.04 -0.05 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 -0.01 10 1 0.00 -0.01 0.03 0.00 -0.02 0.04 0.05 -0.18 0.48 11 1 0.02 -0.01 -0.01 0.03 -0.02 -0.02 0.40 -0.17 -0.27 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.01 13 1 0.00 -0.01 -0.03 0.00 0.02 0.04 -0.05 -0.17 -0.45 14 1 -0.02 -0.01 0.01 0.03 0.02 -0.02 -0.38 -0.16 0.26 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.02 0.04 0.00 -0.04 -0.09 0.00 0.00 0.00 19 1 0.00 0.02 -0.04 0.00 0.04 -0.09 0.00 0.00 0.01 20 1 0.00 0.00 0.00 0.04 0.00 -0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2748.6931 2765.9765 2778.5944 Red. masses -- 1.0451 1.0715 1.0846 Frc consts -- 4.6522 4.8299 4.9338 IR Inten -- 55.9813 93.7678 73.7362 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.04 -0.04 0.00 -0.04 -0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 -0.04 0.04 0.00 0.04 -0.04 5 1 0.00 0.02 0.03 0.05 0.42 0.56 0.05 0.42 0.56 6 1 0.00 -0.06 0.00 0.00 0.04 0.00 0.00 0.07 0.00 7 1 0.00 0.06 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 8 1 0.00 -0.02 0.03 -0.05 0.42 -0.56 0.05 -0.42 0.56 9 6 -0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.04 -0.16 0.45 0.00 0.00 0.00 0.00 0.01 -0.02 11 1 0.38 -0.16 -0.26 0.00 0.00 0.00 -0.02 0.01 0.01 12 6 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.05 0.17 0.47 0.00 0.00 0.00 0.00 -0.01 -0.02 14 1 0.40 0.17 -0.27 0.00 0.00 0.00 -0.02 -0.01 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 19 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 20 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 890.379301543.941391700.16668 X 0.99970 -0.00002 0.02438 Y 0.00002 1.00000 -0.00001 Z -0.02438 0.00001 0.99970 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09728 0.05610 0.05094 Rotational constants (GHZ): 2.02694 1.16892 1.06151 Zero-point vibrational energy 485010.1 (Joules/Mol) 115.92020 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 145.89 265.89 322.46 343.57 456.86 (Kelvin) 507.15 540.89 657.90 759.23 847.72 894.38 992.65 1084.55 1132.40 1201.14 1285.59 1312.66 1330.37 1373.51 1389.39 1390.11 1422.22 1438.93 1488.65 1510.27 1527.88 1536.24 1556.07 1563.21 1595.34 1604.58 1605.05 1646.58 1647.74 1663.25 1703.46 1719.21 1746.78 1750.06 1772.81 1775.86 1821.46 1827.00 1848.09 1856.92 1860.74 1861.57 1865.03 1887.70 1917.11 2512.19 3827.99 3836.68 3868.40 3878.62 3888.22 3892.46 3909.86 3911.95 3953.82 3954.75 3979.62 3997.77 Zero-point correction= 0.184731 (Hartree/Particle) Thermal correction to Energy= 0.193001 Thermal correction to Enthalpy= 0.193945 Thermal correction to Gibbs Free Energy= 0.151859 Sum of electronic and zero-point Energies= 0.070673 Sum of electronic and thermal Energies= 0.078944 Sum of electronic and thermal Enthalpies= 0.079888 Sum of electronic and thermal Free Energies= 0.037802 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.110 34.990 88.578 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.237 Vibrational 119.333 29.028 18.373 Vibration 1 0.604 1.948 3.427 Vibration 2 0.631 1.861 2.279 Vibration 3 0.649 1.804 1.926 Vibration 4 0.657 1.781 1.812 Vibration 5 0.704 1.640 1.323 Vibration 6 0.729 1.570 1.155 Vibration 7 0.747 1.521 1.055 Vibration 8 0.815 1.345 0.774 Vibration 9 0.883 1.189 0.592 Vibration 10 0.946 1.055 0.469 Q Log10(Q) Ln(Q) Total Bot 0.141191D-69 -69.850194 -160.836016 Total V=0 0.131766D+16 15.119803 34.814633 Vib (Bot) 0.349970D-83 -83.455969 -192.164470 Vib (Bot) 1 0.202339D+01 0.306080 0.704776 Vib (Bot) 2 0.108502D+01 0.035436 0.081595 Vib (Bot) 3 0.881047D+00 -0.055001 -0.126645 Vib (Bot) 4 0.821586D+00 -0.085347 -0.196519 Vib (Bot) 5 0.592877D+00 -0.227036 -0.522769 Vib (Bot) 6 0.522577D+00 -0.281850 -0.648983 Vib (Bot) 7 0.482309D+00 -0.316674 -0.729169 Vib (Bot) 8 0.372810D+00 -0.428512 -0.986685 Vib (Bot) 9 0.303726D+00 -0.517518 -1.191630 Vib (Bot) 10 0.256240D+00 -0.591353 -1.361641 Vib (V=0) 0.326609D+02 1.514029 3.486180 Vib (V=0) 1 0.258425D+01 0.412335 0.949437 Vib (V=0) 2 0.169468D+01 0.229088 0.527494 Vib (V=0) 3 0.151304D+01 0.179849 0.414119 Vib (V=0) 4 0.146177D+01 0.164879 0.379649 Vib (V=0) 5 0.127557D+01 0.105703 0.243390 Vib (V=0) 6 0.122325D+01 0.087514 0.201509 Vib (V=0) 7 0.119471D+01 0.077263 0.177904 Vib (V=0) 8 0.112369D+01 0.050646 0.116617 Vib (V=0) 9 0.108502D+01 0.035438 0.081599 Vib (V=0) 10 0.106184D+01 0.026057 0.059999 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547262D+06 5.738195 13.212682 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020441 0.000011325 -0.000023243 2 6 0.000008126 -0.000013000 0.000001433 3 6 0.000028292 0.000016003 0.000063242 4 6 -0.000029975 -0.000012428 -0.000041952 5 1 -0.000008715 0.000006176 0.000005851 6 1 -0.000006653 -0.000005038 0.000001926 7 1 -0.000006591 0.000011552 -0.000006040 8 1 0.000013796 0.000004681 -0.000005139 9 6 0.000021269 -0.000007052 -0.000001266 10 1 -0.000037702 0.000001182 0.000003949 11 1 -0.000006063 0.000012849 -0.000005101 12 6 0.000022550 -0.000009191 -0.000027604 13 1 0.000007898 -0.000005348 0.000002571 14 1 0.000001720 0.000001459 0.000004301 15 6 -0.000024219 -0.000007737 0.000027974 16 6 0.000031072 -0.000003432 0.000027348 17 6 0.000001985 -0.000002600 -0.000008901 18 1 -0.000011503 0.000012558 -0.000007506 19 1 -0.000004403 -0.000003833 -0.000003299 20 1 0.000002195 0.000000949 0.000000344 21 1 -0.000014021 -0.000000446 0.000000391 22 8 -0.000001129 -0.000003891 -0.000005911 23 8 -0.000008369 -0.000004739 -0.000003367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063242 RMS 0.000015928 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000046096 RMS 0.000008011 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00222 0.00424 0.00586 0.01009 0.01393 Eigenvalues --- 0.01802 0.02047 0.02281 0.02393 0.03021 Eigenvalues --- 0.03059 0.03171 0.03240 0.03743 0.03915 Eigenvalues --- 0.03939 0.04088 0.04771 0.04967 0.05627 Eigenvalues --- 0.05807 0.06162 0.06203 0.06533 0.07037 Eigenvalues --- 0.07176 0.07189 0.07642 0.07918 0.08492 Eigenvalues --- 0.09001 0.09541 0.09740 0.09754 0.10039 Eigenvalues --- 0.14219 0.16118 0.18074 0.22175 0.23159 Eigenvalues --- 0.23588 0.24647 0.25108 0.25214 0.25389 Eigenvalues --- 0.25393 0.25539 0.25607 0.25891 0.26696 Eigenvalues --- 0.27422 0.28017 0.29402 0.30038 0.30074 Eigenvalues --- 0.30577 0.31558 0.33292 0.33942 0.34232 Eigenvalues --- 0.42120 0.46272 0.64210 Angle between quadratic step and forces= 67.35 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00044446 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86179 -0.00002 0.00000 -0.00004 -0.00004 2.86175 R2 2.53480 0.00001 0.00000 0.00002 0.00002 2.53482 R3 2.03744 0.00001 0.00000 0.00002 0.00002 2.03747 R4 2.09220 -0.00001 0.00000 -0.00002 -0.00002 2.09219 R5 2.93750 0.00001 0.00000 0.00002 0.00002 2.93752 R6 2.93533 -0.00001 0.00000 -0.00003 -0.00003 2.93529 R7 2.86194 -0.00005 0.00000 -0.00018 -0.00018 2.86175 R8 2.09219 -0.00001 0.00000 0.00000 0.00000 2.09219 R9 2.93754 -0.00002 0.00000 -0.00002 -0.00002 2.93752 R10 2.93537 -0.00003 0.00000 -0.00008 -0.00008 2.93529 R11 2.03748 -0.00001 0.00000 -0.00001 -0.00001 2.03747 R12 2.08390 0.00000 0.00000 -0.00002 -0.00002 2.08388 R13 2.08707 0.00000 0.00000 0.00005 0.00005 2.08711 R14 2.92256 0.00000 0.00000 0.00000 0.00000 2.92255 R15 2.08390 0.00000 0.00000 -0.00002 -0.00002 2.08388 R16 2.08711 0.00000 0.00000 0.00000 0.00000 2.08711 R17 2.94551 -0.00001 0.00000 0.00004 0.00004 2.94554 R18 2.09011 0.00001 0.00000 0.00005 0.00005 2.09015 R19 2.72897 -0.00001 0.00000 -0.00005 -0.00005 2.72893 R20 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 R21 2.72896 -0.00001 0.00000 -0.00003 -0.00003 2.72893 R22 2.07528 0.00000 0.00000 -0.00002 -0.00002 2.07526 R23 2.07683 0.00000 0.00000 0.00002 0.00002 2.07685 R24 2.72113 -0.00001 0.00000 -0.00001 -0.00001 2.72112 R25 2.72107 0.00000 0.00000 0.00005 0.00005 2.72112 A1 2.00109 0.00000 0.00000 -0.00001 -0.00001 2.00108 A2 2.07707 0.00000 0.00000 -0.00001 -0.00001 2.07706 A3 2.20502 0.00000 0.00000 0.00003 0.00003 2.20505 A4 1.95861 0.00000 0.00000 -0.00001 -0.00001 1.95860 A5 1.87235 0.00000 0.00000 -0.00004 -0.00004 1.87230 A6 1.90152 -0.00001 0.00000 -0.00015 -0.00015 1.90137 A7 1.94977 0.00000 0.00000 -0.00008 -0.00008 1.94969 A8 1.92716 0.00000 0.00000 0.00008 0.00008 1.92724 A9 1.85020 0.00001 0.00000 0.00021 0.00021 1.85041 A10 1.95851 0.00000 0.00000 0.00009 0.00009 1.95860 A11 1.87217 0.00001 0.00000 0.00013 0.00013 1.87230 A12 1.90118 0.00000 0.00000 0.00019 0.00019 1.90137 A13 1.94982 -0.00001 0.00000 -0.00013 -0.00013 1.94969 A14 1.92725 0.00000 0.00000 -0.00001 -0.00001 1.92724 A15 1.85069 0.00000 0.00000 -0.00028 -0.00028 1.85041 A16 2.00107 0.00000 0.00000 0.00001 0.00001 2.00108 A17 2.20510 0.00000 0.00000 -0.00005 -0.00005 2.20505 A18 2.07701 0.00000 0.00000 0.00004 0.00004 2.07706 A19 1.92567 0.00002 0.00000 0.00036 0.00036 1.92603 A20 1.90661 0.00001 0.00000 -0.00005 -0.00005 1.90655 A21 1.91810 -0.00002 0.00000 0.00001 0.00001 1.91811 A22 1.85357 -0.00001 0.00000 -0.00034 -0.00034 1.85323 A23 1.93434 0.00000 0.00000 -0.00001 -0.00001 1.93433 A24 1.92452 0.00001 0.00000 0.00003 0.00003 1.92455 A25 1.91815 0.00001 0.00000 -0.00004 -0.00004 1.91811 A26 1.92609 0.00000 0.00000 -0.00005 -0.00005 1.92603 A27 1.90654 -0.00001 0.00000 0.00002 0.00002 1.90655 A28 1.93426 0.00000 0.00000 0.00007 0.00007 1.93433 A29 1.92460 0.00000 0.00000 -0.00005 -0.00005 1.92455 A30 1.85317 0.00000 0.00000 0.00006 0.00006 1.85323 A31 1.91420 0.00001 0.00000 0.00002 0.00002 1.91422 A32 1.95559 0.00000 0.00000 -0.00003 -0.00003 1.95555 A33 1.94905 -0.00001 0.00000 0.00011 0.00011 1.94916 A34 1.99428 -0.00001 0.00000 -0.00016 -0.00016 1.99413 A35 1.83184 0.00000 0.00000 -0.00001 -0.00001 1.83183 A36 1.81329 0.00000 0.00000 0.00007 0.00007 1.81336 A37 1.91427 -0.00001 0.00000 -0.00005 -0.00005 1.91422 A38 1.95557 0.00000 0.00000 -0.00001 -0.00001 1.95555 A39 1.94905 0.00000 0.00000 0.00011 0.00011 1.94916 A40 1.99422 0.00000 0.00000 -0.00010 -0.00010 1.99413 A41 1.83185 0.00000 0.00000 -0.00002 -0.00002 1.83183 A42 1.81328 0.00000 0.00000 0.00009 0.00009 1.81336 A43 2.02494 0.00001 0.00000 0.00010 0.00010 2.02505 A44 1.87261 0.00000 0.00000 0.00004 0.00004 1.87265 A45 1.87263 0.00000 0.00000 0.00002 0.00002 1.87265 A46 1.91540 -0.00001 0.00000 -0.00004 -0.00004 1.91536 A47 1.91544 0.00000 0.00000 -0.00008 -0.00008 1.91536 A48 1.85484 0.00001 0.00000 -0.00005 -0.00005 1.85478 A49 1.90030 -0.00001 0.00000 -0.00015 -0.00015 1.90015 A50 1.90017 0.00000 0.00000 -0.00002 -0.00002 1.90015 D1 -3.12901 0.00000 0.00000 -0.00006 -0.00006 -3.12907 D2 1.00629 0.00000 0.00000 0.00007 0.00007 1.00636 D3 -0.98932 0.00000 0.00000 -0.00007 -0.00007 -0.98939 D4 0.01230 0.00000 0.00000 0.00011 0.00011 0.01240 D5 -2.13559 0.00000 0.00000 0.00024 0.00024 -2.13535 D6 2.15199 0.00000 0.00000 0.00009 0.00009 2.15208 D7 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D8 -3.14133 0.00000 0.00000 -0.00039 -0.00039 3.14146 D9 -3.14117 0.00000 0.00000 -0.00029 -0.00029 -3.14146 D10 0.00057 -0.00001 0.00000 -0.00057 -0.00057 0.00000 D11 -3.09365 0.00000 0.00000 -0.00034 -0.00034 -3.09398 D12 1.15812 0.00000 0.00000 -0.00010 -0.00010 1.15803 D13 -0.95546 0.00000 0.00000 -0.00011 -0.00011 -0.95556 D14 1.03621 0.00000 0.00000 -0.00025 -0.00025 1.03596 D15 -0.99520 0.00000 0.00000 -0.00001 -0.00001 -0.99521 D16 -3.10878 0.00000 0.00000 -0.00002 -0.00002 -3.10880 D17 -1.06387 0.00000 0.00000 -0.00043 -0.00043 -1.06430 D18 -3.09529 0.00000 0.00000 -0.00019 -0.00019 -3.09548 D19 1.07432 0.00000 0.00000 -0.00020 -0.00020 1.07412 D20 0.93782 0.00001 0.00000 0.00059 0.00059 0.93841 D21 -3.11138 0.00000 0.00000 0.00041 0.00041 -3.11097 D22 -1.08533 0.00001 0.00000 0.00058 0.00058 -1.08476 D23 3.09631 0.00000 0.00000 0.00053 0.00053 3.09684 D24 -0.95288 0.00000 0.00000 0.00035 0.00035 -0.95253 D25 1.07316 0.00000 0.00000 0.00052 0.00052 1.07368 D26 -1.07215 0.00001 0.00000 0.00060 0.00060 -1.07155 D27 1.16184 0.00000 0.00000 0.00043 0.00043 1.16226 D28 -3.09531 0.00000 0.00000 0.00059 0.00059 -3.09471 D29 3.12895 0.00000 0.00000 0.00012 0.00012 3.12907 D30 -0.01277 0.00001 0.00000 0.00037 0.00037 -0.01240 D31 -1.00647 0.00000 0.00000 0.00010 0.00010 -1.00636 D32 2.13499 0.00000 0.00000 0.00036 0.00036 2.13535 D33 0.98946 0.00000 0.00000 -0.00006 -0.00006 0.98939 D34 -2.15227 0.00000 0.00000 0.00019 0.00019 -2.15208 D35 0.95571 0.00000 0.00000 -0.00014 -0.00014 0.95556 D36 3.09410 0.00000 0.00000 -0.00012 -0.00012 3.09398 D37 -1.15795 0.00000 0.00000 -0.00007 -0.00007 -1.15802 D38 3.10883 0.00000 0.00000 -0.00002 -0.00002 3.10880 D39 -1.03596 0.00001 0.00000 0.00000 0.00000 -1.03596 D40 0.99517 0.00001 0.00000 0.00005 0.00005 0.99521 D41 -1.07383 -0.00001 0.00000 -0.00028 -0.00028 -1.07412 D42 1.06456 0.00000 0.00000 -0.00026 -0.00026 1.06430 D43 3.09569 0.00000 0.00000 -0.00021 -0.00021 3.09548 D44 -0.93900 0.00000 0.00000 0.00059 0.00059 -0.93841 D45 3.11016 0.00000 0.00000 0.00081 0.00081 3.11097 D46 1.08410 0.00001 0.00000 0.00066 0.00066 1.08476 D47 -3.09720 0.00000 0.00000 0.00036 0.00036 -3.09684 D48 0.95197 0.00000 0.00000 0.00057 0.00057 0.95253 D49 -1.07410 0.00000 0.00000 0.00043 0.00043 -1.07368 D50 1.07086 0.00001 0.00000 0.00069 0.00069 1.07155 D51 -1.16316 0.00001 0.00000 0.00090 0.00090 -1.16226 D52 3.09395 0.00001 0.00000 0.00076 0.00076 3.09471 D53 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00000 D54 -2.13373 0.00000 0.00000 0.00023 0.00023 -2.13351 D55 2.10260 0.00000 0.00000 0.00015 0.00015 2.10274 D56 2.13287 0.00002 0.00000 0.00063 0.00063 2.13351 D57 -0.00068 0.00001 0.00000 0.00068 0.00068 0.00000 D58 -2.04754 0.00001 0.00000 0.00060 0.00060 -2.04694 D59 -2.10296 0.00000 0.00000 0.00022 0.00022 -2.10274 D60 2.04667 0.00000 0.00000 0.00027 0.00027 2.04694 D61 -0.00019 0.00000 0.00000 0.00019 0.00019 0.00000 D62 0.00082 -0.00001 0.00000 -0.00082 -0.00082 0.00000 D63 -2.21152 0.00000 0.00000 -0.00069 -0.00069 -2.21221 D64 2.09696 -0.00001 0.00000 -0.00073 -0.00073 2.09623 D65 2.21318 -0.00001 0.00000 -0.00097 -0.00097 2.21221 D66 0.00083 0.00000 0.00000 -0.00083 -0.00083 0.00000 D67 -1.97387 -0.00001 0.00000 -0.00088 -0.00088 -1.97475 D68 -2.09527 -0.00001 0.00000 -0.00096 -0.00096 -2.09623 D69 1.97557 0.00000 0.00000 -0.00083 -0.00083 1.97474 D70 0.00087 0.00000 0.00000 -0.00087 -0.00087 0.00000 D71 -1.81405 0.00000 0.00000 0.00094 0.00094 -1.81311 D72 0.25873 0.00000 0.00000 0.00102 0.00102 0.25975 D73 2.35804 0.00000 0.00000 0.00087 0.00087 2.35892 D74 1.81271 0.00000 0.00000 0.00041 0.00041 1.81312 D75 -0.26017 0.00000 0.00000 0.00042 0.00042 -0.25975 D76 -2.35941 0.00000 0.00000 0.00050 0.00050 -2.35891 D77 -2.42463 0.00000 0.00000 -0.00080 -0.00080 -2.42543 D78 1.64438 -0.00001 0.00000 -0.00093 -0.00093 1.64344 D79 -0.42563 0.00000 0.00000 -0.00079 -0.00079 -0.42642 D80 2.42519 0.00000 0.00000 0.00023 0.00023 2.42543 D81 -1.64377 0.00001 0.00000 0.00032 0.00032 -1.64345 D82 0.42621 0.00000 0.00000 0.00021 0.00021 0.42642 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002073 0.001800 NO RMS Displacement 0.000445 0.001200 YES Predicted change in Energy=-9.123677D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-115|Freq|RPM6|ZDO|C9H12O2|SJ1815|14-Dec-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-0.3937030333,0.2075265131,1.633805331|C,-0.4 528853707,1.2746097364,0.5608557011|C,-0.9041967251,-1.1461729286,-0.2 882954026|C,-0.6261823991,-1.0390801486,1.1965824499|H,-0.1762814528,0 .4983576225,2.648986863|H,-0.2428281378,2.2846043322,0.9628013304|H,-1 .0774734546,-2.1920907489,-0.6073398586|H,-0.630714401,-1.9357419365,1 .7953018688|C,-1.8620629098,1.1965597388,-0.0906605269|H,-1.9432994664 ,1.9231295905,-0.9162249112|H,-2.6238115447,1.4892715193,0.6535312695| C,-2.1300803749,-0.2407781755,-0.5946903634|H,-2.3479013106,-0.2429134 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ASSUMING HE KNOWS IT'S A GAME, HE'S GOT TWO PROBLEMS: FIRST, FIGURE OUT THE RULES, AND SECOND, FIGURE OUT HOW TO WIN. NINETY PERCENT OF SCIENCE (INCLUDING VIRTUALLY ALL OF CHEMISRY) IS IN THAT SECOND CATEGORY. THEY'RE TRYING TO APPLY THE LAWS THAT ARE ALREADY KNOWN. -- SHELDON GLASHOW, 1979 Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 14:45:33 2017.