Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6076. 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 23-Jan-2018 ****************************************** %chk=H:\computaional year 3\exercise 2\EXO\exodioxole.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.79065 0.85044 0.0083 C 0.65247 0.35369 -0.92478 C 1.74424 -1.21949 1.2333 C 1.69759 0.11755 1.33025 C 1.88131 -1.74597 -0.18 H 1.90306 -2.85237 -0.21435 H 1.73551 1.94904 0.13384 H 1.60266 0.68926 2.23945 H 1.69372 -1.92145 2.05011 O 1.40867 1.08615 -2.11787 O 1.81769 -1.15339 -2.47328 C 0.70676 -1.20009 -1.03749 C 3.1747 -1.12641 -0.77991 H 3.29871 -1.43941 -1.82997 H 4.05225 -1.51883 -0.23605 C 3.12071 0.41516 -0.66829 H 3.21691 0.88386 -1.66185 H 3.97173 0.78546 -0.06961 C 1.34293 0.04659 -3.11206 H 0.28267 -0.10899 -3.35214 H 1.99675 0.3003 -3.95824 H -0.19146 -1.7709 -1.14831 H -0.30783 0.76556 -0.69438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5533 estimate D2E/DX2 ! ! R2 R(1,4) 1.5144 estimate D2E/DX2 ! ! R3 R(1,7) 1.1071 estimate D2E/DX2 ! ! R4 R(1,16) 1.5544 estimate D2E/DX2 ! ! R5 R(2,10) 1.5912 estimate D2E/DX2 ! ! R6 R(2,12) 1.5588 estimate D2E/DX2 ! ! R7 R(2,23) 1.07 estimate D2E/DX2 ! ! R8 R(3,4) 1.3414 estimate D2E/DX2 ! ! R9 R(3,5) 1.5144 estimate D2E/DX2 ! ! R10 R(3,9) 1.0782 estimate D2E/DX2 ! ! R11 R(4,8) 1.0782 estimate D2E/DX2 ! ! R12 R(5,6) 1.1071 estimate D2E/DX2 ! ! R13 R(5,12) 1.5533 estimate D2E/DX2 ! ! R14 R(5,13) 1.5546 estimate D2E/DX2 ! ! R15 R(10,19) 1.4399 estimate D2E/DX2 ! ! R16 R(11,12) 1.816 estimate D2E/DX2 ! ! R17 R(11,19) 1.4399 estimate D2E/DX2 ! ! R18 R(12,22) 1.07 estimate D2E/DX2 ! ! R19 R(13,14) 1.1027 estimate D2E/DX2 ! ! R20 R(13,15) 1.1045 estimate D2E/DX2 ! ! R21 R(13,16) 1.5465 estimate D2E/DX2 ! ! R22 R(16,17) 1.1028 estimate D2E/DX2 ! ! R23 R(16,18) 1.1044 estimate D2E/DX2 ! ! R24 R(19,20) 1.0982 estimate D2E/DX2 ! ! R25 R(19,21) 1.099 estimate D2E/DX2 ! ! A1 A(2,1,4) 108.9398 estimate D2E/DX2 ! ! A2 A(2,1,7) 110.4231 estimate D2E/DX2 ! ! A3 A(2,1,16) 106.0189 estimate D2E/DX2 ! ! A4 A(4,1,7) 112.2209 estimate D2E/DX2 ! ! A5 A(4,1,16) 107.2787 estimate D2E/DX2 ! ! A6 A(7,1,16) 111.7058 estimate D2E/DX2 ! ! A7 A(1,2,10) 87.419 estimate D2E/DX2 ! ! A8 A(1,2,12) 109.6742 estimate D2E/DX2 ! ! A9 A(1,2,23) 113.9019 estimate D2E/DX2 ! ! A10 A(10,2,12) 112.835 estimate D2E/DX2 ! ! A11 A(10,2,23) 114.2551 estimate D2E/DX2 ! ! A12 A(12,2,23) 115.4996 estimate D2E/DX2 ! ! A13 A(4,3,5) 114.654 estimate D2E/DX2 ! ! A14 A(4,3,9) 126.3393 estimate D2E/DX2 ! ! A15 A(5,3,9) 119.0067 estimate D2E/DX2 ! ! A16 A(1,4,3) 114.6552 estimate D2E/DX2 ! ! A17 A(1,4,8) 119.0063 estimate D2E/DX2 ! ! A18 A(3,4,8) 126.3385 estimate D2E/DX2 ! ! A19 A(3,5,6) 112.2191 estimate D2E/DX2 ! ! A20 A(3,5,12) 108.9393 estimate D2E/DX2 ! ! A21 A(3,5,13) 107.2713 estimate D2E/DX2 ! ! A22 A(6,5,12) 110.4215 estimate D2E/DX2 ! ! A23 A(6,5,13) 111.7131 estimate D2E/DX2 ! ! A24 A(12,5,13) 106.023 estimate D2E/DX2 ! ! A25 A(2,10,19) 99.4202 estimate D2E/DX2 ! ! A26 A(12,11,19) 99.8157 estimate D2E/DX2 ! ! A27 A(2,12,5) 109.6769 estimate D2E/DX2 ! ! A28 A(2,12,11) 93.0288 estimate D2E/DX2 ! ! A29 A(2,12,22) 120.6635 estimate D2E/DX2 ! ! A30 A(5,12,11) 89.0217 estimate D2E/DX2 ! ! A31 A(5,12,22) 120.2953 estimate D2E/DX2 ! ! A32 A(11,12,22) 116.4464 estimate D2E/DX2 ! ! A33 A(5,13,14) 110.3601 estimate D2E/DX2 ! ! A34 A(5,13,15) 109.2338 estimate D2E/DX2 ! ! A35 A(5,13,16) 109.8992 estimate D2E/DX2 ! ! A36 A(14,13,15) 106.1826 estimate D2E/DX2 ! ! A37 A(14,13,16) 110.8296 estimate D2E/DX2 ! ! A38 A(15,13,16) 110.265 estimate D2E/DX2 ! ! A39 A(1,16,13) 109.9019 estimate D2E/DX2 ! ! A40 A(1,16,17) 110.3522 estimate D2E/DX2 ! ! A41 A(1,16,18) 109.2375 estimate D2E/DX2 ! ! A42 A(13,16,17) 110.829 estimate D2E/DX2 ! ! A43 A(13,16,18) 110.269 estimate D2E/DX2 ! ! A44 A(17,16,18) 106.1805 estimate D2E/DX2 ! ! A45 A(10,19,11) 106.278 estimate D2E/DX2 ! ! A46 A(10,19,20) 107.295 estimate D2E/DX2 ! ! A47 A(10,19,21) 109.7409 estimate D2E/DX2 ! ! A48 A(11,19,20) 107.2922 estimate D2E/DX2 ! ! A49 A(11,19,21) 109.743 estimate D2E/DX2 ! ! A50 A(20,19,21) 116.0242 estimate D2E/DX2 ! ! D1 D(4,1,2,10) -167.1246 estimate D2E/DX2 ! ! D2 D(4,1,2,12) -53.7688 estimate D2E/DX2 ! ! D3 D(4,1,2,23) 77.4197 estimate D2E/DX2 ! ! D4 D(7,1,2,10) 69.2047 estimate D2E/DX2 ! ! D5 D(7,1,2,12) -177.4395 estimate D2E/DX2 ! ! D6 D(7,1,2,23) -46.251 estimate D2E/DX2 ! ! D7 D(16,1,2,10) -51.9596 estimate D2E/DX2 ! ! D8 D(16,1,2,12) 61.3962 estimate D2E/DX2 ! ! D9 D(16,1,2,23) -167.4153 estimate D2E/DX2 ! ! D10 D(2,1,4,3) 56.6886 estimate D2E/DX2 ! ! D11 D(2,1,4,8) -123.3038 estimate D2E/DX2 ! ! D12 D(7,1,4,3) 179.2841 estimate D2E/DX2 ! ! D13 D(7,1,4,8) -0.7084 estimate D2E/DX2 ! ! D14 D(16,1,4,3) -57.6595 estimate D2E/DX2 ! ! D15 D(16,1,4,8) 122.3481 estimate D2E/DX2 ! ! D16 D(2,1,16,13) -61.5555 estimate D2E/DX2 ! ! D17 D(2,1,16,17) 60.9677 estimate D2E/DX2 ! ! D18 D(2,1,16,18) 177.3428 estimate D2E/DX2 ! ! D19 D(4,1,16,13) 54.7369 estimate D2E/DX2 ! ! D20 D(4,1,16,17) 177.26 estimate D2E/DX2 ! ! D21 D(4,1,16,18) -66.3649 estimate D2E/DX2 ! ! D22 D(7,1,16,13) 178.1107 estimate D2E/DX2 ! ! D23 D(7,1,16,17) -59.3662 estimate D2E/DX2 ! ! D24 D(7,1,16,18) 57.0089 estimate D2E/DX2 ! ! D25 D(1,2,10,19) 134.1491 estimate D2E/DX2 ! ! D26 D(12,2,10,19) 23.864 estimate D2E/DX2 ! ! D27 D(23,2,10,19) -110.7292 estimate D2E/DX2 ! ! D28 D(1,2,12,5) 0.0028 estimate D2E/DX2 ! ! D29 D(1,2,12,11) -90.0409 estimate D2E/DX2 ! ! D30 D(1,2,12,22) 146.6024 estimate D2E/DX2 ! ! D31 D(10,2,12,5) 95.6651 estimate D2E/DX2 ! ! D32 D(10,2,12,11) 5.6215 estimate D2E/DX2 ! ! D33 D(10,2,12,22) -117.7352 estimate D2E/DX2 ! ! D34 D(23,2,12,5) -130.3331 estimate D2E/DX2 ! ! D35 D(23,2,12,11) 139.6232 estimate D2E/DX2 ! ! D36 D(23,2,12,22) 16.2665 estimate D2E/DX2 ! ! D37 D(5,3,4,1) 0.003 estimate D2E/DX2 ! ! D38 D(5,3,4,8) 179.9948 estimate D2E/DX2 ! ! D39 D(9,3,4,1) -179.9904 estimate D2E/DX2 ! ! D40 D(9,3,4,8) 0.0013 estimate D2E/DX2 ! ! D41 D(4,3,5,6) -179.2829 estimate D2E/DX2 ! ! D42 D(4,3,5,12) -56.691 estimate D2E/DX2 ! ! D43 D(4,3,5,13) 57.6577 estimate D2E/DX2 ! ! D44 D(9,3,5,6) 0.7111 estimate D2E/DX2 ! ! D45 D(9,3,5,12) 123.303 estimate D2E/DX2 ! ! D46 D(9,3,5,13) -122.3483 estimate D2E/DX2 ! ! D47 D(3,5,12,2) 53.7653 estimate D2E/DX2 ! ! D48 D(3,5,12,11) 146.6323 estimate D2E/DX2 ! ! D49 D(3,5,12,22) -92.9768 estimate D2E/DX2 ! ! D50 D(6,5,12,2) 177.4323 estimate D2E/DX2 ! ! D51 D(6,5,12,11) -89.7008 estimate D2E/DX2 ! ! D52 D(6,5,12,22) 30.6902 estimate D2E/DX2 ! ! D53 D(13,5,12,2) -61.3929 estimate D2E/DX2 ! ! D54 D(13,5,12,11) 31.474 estimate D2E/DX2 ! ! D55 D(13,5,12,22) 151.865 estimate D2E/DX2 ! ! D56 D(3,5,13,14) -177.2861 estimate D2E/DX2 ! ! D57 D(3,5,13,15) 66.3339 estimate D2E/DX2 ! ! D58 D(3,5,13,16) -54.7588 estimate D2E/DX2 ! ! D59 D(6,5,13,14) 59.3428 estimate D2E/DX2 ! ! D60 D(6,5,13,15) -57.0372 estimate D2E/DX2 ! ! D61 D(6,5,13,16) -178.1299 estimate D2E/DX2 ! ! D62 D(12,5,13,14) -60.9959 estimate D2E/DX2 ! ! D63 D(12,5,13,15) -177.3758 estimate D2E/DX2 ! ! D64 D(12,5,13,16) 61.5314 estimate D2E/DX2 ! ! D65 D(2,10,19,11) -50.2567 estimate D2E/DX2 ! ! D66 D(2,10,19,20) 64.2779 estimate D2E/DX2 ! ! D67 D(2,10,19,21) -168.8552 estimate D2E/DX2 ! ! D68 D(19,11,12,2) -33.6517 estimate D2E/DX2 ! ! D69 D(19,11,12,5) -143.3053 estimate D2E/DX2 ! ! D70 D(19,11,12,22) 92.9836 estimate D2E/DX2 ! ! D71 D(12,11,19,10) 54.6551 estimate D2E/DX2 ! ! D72 D(12,11,19,20) -59.8814 estimate D2E/DX2 ! ! D73 D(12,11,19,21) 173.2523 estimate D2E/DX2 ! ! D74 D(5,13,16,1) 0.0155 estimate D2E/DX2 ! ! D75 D(5,13,16,17) -122.2252 estimate D2E/DX2 ! ! D76 D(5,13,16,18) 120.4957 estimate D2E/DX2 ! ! D77 D(14,13,16,1) 122.2647 estimate D2E/DX2 ! ! D78 D(14,13,16,17) 0.024 estimate D2E/DX2 ! ! D79 D(14,13,16,18) -117.2552 estimate D2E/DX2 ! ! D80 D(15,13,16,1) -120.4557 estimate D2E/DX2 ! ! D81 D(15,13,16,17) 117.3036 estimate D2E/DX2 ! ! D82 D(15,13,16,18) 0.0245 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.790653 0.850437 0.008297 2 6 0 0.652469 0.353692 -0.924781 3 6 0 1.744236 -1.219491 1.233297 4 6 0 1.697592 0.117549 1.330255 5 6 0 1.881307 -1.745973 -0.179998 6 1 0 1.903064 -2.852368 -0.214346 7 1 0 1.735510 1.949045 0.133839 8 1 0 1.602663 0.689258 2.239449 9 1 0 1.693723 -1.921446 2.050113 10 8 0 1.408674 1.086153 -2.117872 11 8 0 1.817685 -1.153390 -2.473280 12 6 0 0.706760 -1.200090 -1.037487 13 6 0 3.174702 -1.126405 -0.779913 14 1 0 3.298711 -1.439411 -1.829974 15 1 0 4.052250 -1.518832 -0.236049 16 6 0 3.120706 0.415158 -0.668294 17 1 0 3.216910 0.883855 -1.661852 18 1 0 3.971726 0.785462 -0.069611 19 6 0 1.342934 0.046587 -3.112064 20 1 0 0.282669 -0.108988 -3.352139 21 1 0 1.996750 0.300302 -3.958243 22 1 0 -0.191459 -1.770896 -1.148314 23 1 0 -0.307834 0.765556 -0.694376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553336 0.000000 3 C 2.405697 2.885162 0.000000 4 C 1.514383 2.496644 1.341362 0.000000 5 C 2.604806 2.544275 1.514390 2.405687 0.000000 6 H 3.711195 3.513905 2.187963 3.353866 1.107142 7 H 1.107132 2.199728 3.353878 2.187973 3.711187 8 H 2.244852 3.320817 2.162338 1.078192 3.444084 9 H 3.444088 3.887217 1.078184 2.162340 2.244856 10 O 2.173031 1.591166 4.081535 3.593222 3.464054 11 O 3.189714 2.454969 3.707894 4.012055 2.369460 12 C 2.544238 1.558810 2.496636 2.885155 1.553330 13 C 2.538656 2.928026 2.471419 2.860434 1.554552 14 H 3.301043 3.322227 3.442149 3.869723 2.196687 15 H 3.284504 3.941981 2.752365 3.267334 2.183513 16 C 1.554440 2.482289 2.860558 2.471441 2.538706 17 H 2.196526 2.720424 3.869719 3.442130 3.300867 18 H 2.183431 3.454737 3.267891 2.752711 3.284844 19 C 3.253195 2.314144 4.543804 4.457018 3.478523 20 H 3.806185 2.498578 4.939192 4.896748 3.911245 21 H 4.009809 3.318408 5.415314 5.300104 4.298337 22 H 3.483949 2.296967 3.118178 3.643905 2.287927 23 H 2.214633 1.070000 3.444898 2.922460 3.371157 6 7 8 9 10 6 H 0.000000 7 H 4.816936 0.000000 8 H 4.319081 2.457296 0.000000 9 H 2.457277 4.319092 2.619144 0.000000 10 O 4.402247 2.433435 4.379658 5.147718 0.000000 11 O 2.827826 4.053261 5.064721 4.589810 2.304161 12 C 2.199710 3.513884 3.887234 3.320801 2.624275 13 C 2.217178 3.516335 3.858042 3.291571 3.131198 14 H 2.560183 4.216847 4.895714 4.226515 3.167585 15 H 2.529386 4.186918 4.123619 3.309273 4.161214 16 C 3.516454 2.216979 3.291588 3.858204 2.341487 17 H 4.216732 2.560017 4.226561 4.895764 1.875792 18 H 4.187376 2.529028 3.309603 4.124304 3.294696 19 C 4.136962 3.782770 5.396219 5.535728 1.439943 20 H 4.471863 4.300964 5.800469 5.870299 2.054182 21 H 4.895393 4.419473 6.222378 6.413138 2.085752 22 H 2.535528 4.381220 4.555016 3.715711 3.415142 23 H 4.267068 2.502367 3.501878 4.331100 2.252892 11 12 13 14 15 11 O 0.000000 12 C 1.815995 0.000000 13 C 2.170188 2.482440 0.000000 14 H 1.639843 2.720941 1.102715 0.000000 15 H 3.183085 3.454881 1.104481 1.764859 0.000000 16 C 2.723266 2.927877 1.546542 2.195590 2.189733 17 H 2.601272 3.321673 2.195620 2.330777 2.916096 18 H 3.765191 3.941979 2.189751 2.915799 2.311700 19 C 1.439924 2.502557 3.189077 2.770741 4.249988 20 H 2.054129 2.593833 4.001917 3.630912 5.089934 21 H 2.085762 3.527898 3.677615 3.041584 4.624831 22 H 2.484654 1.070000 3.447046 3.571530 4.347968 23 H 3.371155 2.238502 3.964201 4.377057 4.943564 16 17 18 19 20 16 C 0.000000 17 H 1.102765 0.000000 18 H 1.104437 1.764840 0.000000 19 C 3.044393 2.513149 4.088153 0.000000 20 H 3.941092 3.528821 5.018383 1.098181 0.000000 21 H 3.478539 2.665096 4.388322 1.099030 1.863587 22 H 3.997460 4.350679 5.003066 3.084465 2.800639 23 H 3.446497 3.657024 4.324969 3.014493 2.859585 21 22 23 21 H 0.000000 22 H 4.119930 0.000000 23 H 4.022487 2.579378 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 -0.623410 1.306304 0.107788 2 6 0 0.358249 0.791830 -0.980566 3 6 0 -2.194181 -0.434951 -0.428953 4 6 0 -2.030668 0.885798 -0.261205 5 6 0 -0.940935 -1.258482 -0.217888 6 1 0 -1.118298 -2.339451 -0.378553 7 1 0 -0.531107 2.403466 0.223793 8 1 0 -2.792201 1.642046 -0.364424 9 1 0 -3.111456 -0.936848 -0.691985 10 8 0 1.541949 1.145106 0.022359 11 8 0 1.406400 -1.154133 0.087835 12 6 0 0.168247 -0.743038 -1.175420 13 6 0 -0.434047 -0.966682 1.222441 14 1 0 0.508470 -1.506042 1.414096 15 1 0 -1.165876 -1.357045 1.951770 16 6 0 -0.245325 0.556093 1.415657 17 1 0 0.793047 0.788948 1.704885 18 1 0 -0.883411 0.919053 2.240816 19 6 0 2.322103 -0.058942 -0.100382 20 1 0 2.683282 -0.109768 -1.136224 21 1 0 3.094357 -0.082189 0.681251 22 1 0 0.302024 -1.191658 -2.137575 23 1 0 0.354182 1.374120 -1.878241 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0617175 1.2642473 1.1291553 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 392.9447196568 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) = 0.441814141982E-02 A.U. after 15 cycles NFock= 14 Conv=0.93D-08 -V/T= 1.0001 ********************************************************************** 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 -- -1.14161 -1.07384 -1.00283 -0.95304 -0.94923 Alpha occ. eigenvalues -- -0.94202 -0.84073 -0.77782 -0.76805 -0.75598 Alpha occ. eigenvalues -- -0.66193 -0.63683 -0.61216 -0.60281 -0.58055 Alpha occ. eigenvalues -- -0.57680 -0.51922 -0.51388 -0.49586 -0.49209 Alpha occ. eigenvalues -- -0.48580 -0.48002 -0.45820 -0.43726 -0.41674 Alpha occ. eigenvalues -- -0.41217 -0.38857 -0.37191 -0.36153 -0.33987 Alpha virt. eigenvalues -- 0.00510 0.03197 0.06022 0.10569 0.11988 Alpha virt. eigenvalues -- 0.13005 0.13115 0.13800 0.14204 0.15550 Alpha virt. eigenvalues -- 0.15812 0.16123 0.18336 0.18880 0.19515 Alpha virt. eigenvalues -- 0.19847 0.20255 0.20632 0.21087 0.22015 Alpha virt. eigenvalues -- 0.22451 0.22606 0.22797 0.24165 0.25851 Alpha virt. eigenvalues -- 0.26359 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.081052 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.928451 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.187211 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.180636 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.100107 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.864999 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861480 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854697 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854047 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.467417 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.531322 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.863388 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 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 C 4.243053 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.810261 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.883841 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.240644 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.829427 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.882461 19 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.836840 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.906426 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.855329 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.866850 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.870061 Mulliken charges: 1 1 C -0.081052 2 C 0.071549 3 C -0.187211 4 C -0.180636 5 C -0.100107 6 H 0.135001 7 H 0.138520 8 H 0.145303 9 H 0.145953 10 O -0.467417 11 O -0.531322 12 C 0.136612 13 C -0.243053 14 H 0.189739 15 H 0.116159 16 C -0.240644 17 H 0.170573 18 H 0.117539 19 C 0.163160 20 H 0.093574 21 H 0.144671 22 H 0.133150 23 H 0.129939 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057468 2 C 0.201488 3 C -0.041258 4 C -0.035333 5 C 0.034895 10 O -0.467417 11 O -0.531322 12 C 0.269762 13 C 0.062845 16 C 0.047468 19 C 0.401406 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1327 Y= -0.1154 Z= -2.2005 Tot= 2.4776 N-N= 3.929447196568D+02 E-N=-7.102286653693D+02 KE=-3.755326538696D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001599653 -0.005455363 0.024595858 2 6 0.049140999 0.016409815 -0.008863524 3 6 -0.005148123 0.000736001 0.000360227 4 6 -0.003036286 -0.001016932 0.000972098 5 6 -0.010940981 -0.002489187 0.003770139 6 1 0.000894898 0.000051776 -0.001033810 7 1 0.000618199 0.000455339 -0.001306726 8 1 0.000883079 -0.000399047 0.000578056 9 1 0.000926601 0.000204239 0.000225872 10 8 -0.070802127 -0.043189675 0.001853945 11 8 -0.110706342 0.017318612 0.011711152 12 6 0.086815220 0.034457412 -0.052106183 13 6 0.020712503 0.001229321 0.033144353 14 1 0.018629901 -0.006123390 -0.001217000 15 1 -0.000336683 -0.000157978 0.000975242 16 6 0.017011086 -0.004476429 0.019125986 17 1 0.007126815 0.001147695 -0.000534335 18 1 -0.000252398 -0.000190578 0.000458305 19 6 0.003934971 -0.015757040 -0.004398109 20 1 -0.001256540 0.002066215 -0.010366897 21 1 0.000268942 -0.000199236 0.005295784 22 1 0.002569331 -0.001713953 -0.012143549 23 1 -0.008652717 0.007092383 -0.011096886 ------------------------------------------------------------------- Cartesian Forces: Max 0.110706342 RMS 0.023490002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068325949 RMS 0.018081271 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 -- first step. ITU= 0 Eigenvalues --- 0.00317 0.00519 0.01207 0.01615 0.01845 Eigenvalues --- 0.01893 0.01925 0.02405 0.03018 0.03338 Eigenvalues --- 0.03582 0.04280 0.04442 0.04810 0.04897 Eigenvalues --- 0.04999 0.05138 0.05542 0.07009 0.07612 Eigenvalues --- 0.07654 0.07844 0.07854 0.07926 0.08478 Eigenvalues --- 0.09017 0.09413 0.10267 0.10357 0.10434 Eigenvalues --- 0.11358 0.11551 0.12210 0.14284 0.15141 Eigenvalues --- 0.16000 0.16000 0.18509 0.19177 0.22622 Eigenvalues --- 0.23782 0.23869 0.25163 0.25532 0.27153 Eigenvalues --- 0.27425 0.28069 0.30214 0.32904 0.32906 Eigenvalues --- 0.33191 0.33196 0.33378 0.33384 0.33790 Eigenvalues --- 0.33884 0.36214 0.36215 0.36344 0.37230 Eigenvalues --- 0.37230 0.37275 0.51211 RFO step: Lambda=-1.74400416D-01 EMin= 3.17006415D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.556 Iteration 1 RMS(Cart)= 0.11945219 RMS(Int)= 0.00376176 Iteration 2 RMS(Cart)= 0.00535735 RMS(Int)= 0.00051532 Iteration 3 RMS(Cart)= 0.00000792 RMS(Int)= 0.00051526 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93538 0.05001 0.00000 0.05929 0.05881 2.99419 R2 2.86177 -0.00853 0.00000 -0.00795 -0.00807 2.85370 R3 2.09218 0.00027 0.00000 0.00030 0.00030 2.09248 R4 2.93747 0.02089 0.00000 0.02584 0.02576 2.96323 R5 3.00687 -0.04312 0.00000 -0.05881 -0.05877 2.94810 R6 2.94572 0.00489 0.00000 -0.00166 -0.00117 2.94455 R7 2.02201 0.00811 0.00000 0.00824 0.00824 2.03025 R8 2.53481 -0.01981 0.00000 -0.01140 -0.01176 2.52304 R9 2.86178 -0.00457 0.00000 -0.00274 -0.00292 2.85886 R10 2.03747 -0.00001 0.00000 -0.00001 -0.00001 2.03747 R11 2.03749 0.00020 0.00000 0.00021 0.00021 2.03769 R12 2.09220 0.00000 0.00000 0.00000 0.00000 2.09219 R13 2.93537 0.03804 0.00000 0.04742 0.04802 2.98339 R14 2.93768 0.01710 0.00000 0.02005 0.02024 2.95792 R15 2.72110 -0.01125 0.00000 -0.00835 -0.00886 2.71224 R16 3.43173 -0.06833 0.00000 -0.12342 -0.12339 3.30834 R17 2.72106 -0.03410 0.00000 -0.03093 -0.03081 2.69026 R18 2.02201 0.00002 0.00000 0.00002 0.00002 2.02202 R19 2.08383 0.00499 0.00000 0.00546 0.00546 2.08929 R20 2.08717 0.00027 0.00000 0.00030 0.00030 2.08746 R21 2.92254 0.01045 0.00000 0.01088 0.01104 2.93358 R22 2.08392 0.00159 0.00000 0.00174 0.00174 2.08566 R23 2.08708 -0.00001 0.00000 -0.00001 -0.00001 2.08707 R24 2.07526 0.00319 0.00000 0.00345 0.00345 2.07871 R25 2.07687 -0.00396 0.00000 -0.00430 -0.00430 2.07257 A1 1.90136 -0.01245 0.00000 -0.02637 -0.02581 1.87555 A2 1.92725 -0.00969 0.00000 -0.01220 -0.01284 1.91441 A3 1.85038 0.04288 0.00000 0.07833 0.07754 1.92791 A4 1.95862 0.00320 0.00000 -0.00164 -0.00232 1.95630 A5 1.87237 -0.02019 0.00000 -0.03416 -0.03339 1.83897 A6 1.94963 -0.00209 0.00000 -0.00075 -0.00124 1.94839 A7 1.52575 0.05934 0.00000 0.11776 0.11808 1.64383 A8 1.91418 -0.01350 0.00000 -0.01470 -0.01472 1.89946 A9 1.98796 -0.01569 0.00000 -0.02624 -0.02521 1.96276 A10 1.96934 -0.01844 0.00000 -0.02745 -0.02798 1.94136 A11 1.99413 -0.02598 0.00000 -0.05404 -0.05426 1.93986 A12 2.01585 0.02028 0.00000 0.02288 0.02163 2.03748 A13 2.00109 0.00678 0.00000 0.00531 0.00465 2.00574 A14 2.20504 -0.00362 0.00000 -0.00304 -0.00272 2.20232 A15 2.07706 -0.00316 0.00000 -0.00226 -0.00194 2.07512 A16 2.00111 0.00197 0.00000 -0.00221 -0.00282 1.99829 A17 2.07705 -0.00035 0.00000 0.00217 0.00247 2.07952 A18 2.20502 -0.00162 0.00000 0.00005 0.00035 2.20537 A19 1.95859 0.00176 0.00000 -0.00619 -0.00681 1.95179 A20 1.90135 -0.01644 0.00000 -0.03040 -0.02935 1.87200 A21 1.87224 -0.01828 0.00000 -0.03312 -0.03271 1.83953 A22 1.92722 -0.00661 0.00000 -0.00779 -0.00914 1.91808 A23 1.94976 -0.00375 0.00000 -0.00199 -0.00280 1.94696 A24 1.85045 0.04504 0.00000 0.08300 0.08256 1.93301 A25 1.73521 0.01817 0.00000 0.02215 0.02259 1.75780 A26 1.74211 0.02087 0.00000 0.02817 0.02882 1.77094 A27 1.91422 0.00010 0.00000 -0.00053 -0.00173 1.91250 A28 1.62366 0.00187 0.00000 0.01350 0.01334 1.63700 A29 2.10598 0.00975 0.00000 0.00829 0.00763 2.11361 A30 1.55372 0.05784 0.00000 0.11922 0.11943 1.67315 A31 2.09955 -0.01790 0.00000 -0.02800 -0.02684 2.07271 A32 2.03237 -0.03893 0.00000 -0.08266 -0.08280 1.94957 A33 1.92615 0.00955 0.00000 0.01699 0.01698 1.94313 A34 1.90649 0.00103 0.00000 0.00139 0.00173 1.90822 A35 1.91810 -0.00998 0.00000 -0.01406 -0.01456 1.90355 A36 1.85324 -0.00635 0.00000 -0.01271 -0.01279 1.84044 A37 1.93434 -0.00258 0.00000 -0.00496 -0.00456 1.92978 A38 1.92449 0.00874 0.00000 0.01386 0.01387 1.93836 A39 1.91815 0.00061 0.00000 0.00163 0.00080 1.91895 A40 1.92601 0.00683 0.00000 0.01366 0.01408 1.94009 A41 1.90655 -0.00467 0.00000 -0.00891 -0.00879 1.89777 A42 1.93433 -0.00602 0.00000 -0.00948 -0.00934 1.92500 A43 1.92456 0.00466 0.00000 0.00659 0.00692 1.93148 A44 1.85320 -0.00143 0.00000 -0.00362 -0.00372 1.84948 A45 1.85490 -0.01946 0.00000 -0.02804 -0.02843 1.82647 A46 1.87265 0.00527 0.00000 0.01021 0.01046 1.88311 A47 1.91534 0.00440 0.00000 0.00333 0.00329 1.91863 A48 1.87260 0.00666 0.00000 0.01214 0.01255 1.88515 A49 1.91538 0.00506 0.00000 0.00534 0.00511 1.92049 A50 2.02500 -0.00366 0.00000 -0.00529 -0.00534 2.01966 D1 -2.91687 -0.01411 0.00000 -0.04387 -0.04407 -2.96095 D2 -0.93844 -0.01326 0.00000 -0.03114 -0.03079 -0.96924 D3 1.35123 -0.01071 0.00000 -0.03517 -0.03503 1.31619 D4 1.20785 -0.00330 0.00000 -0.01593 -0.01644 1.19141 D5 -3.09690 -0.00245 0.00000 -0.00321 -0.00316 -3.10006 D6 -0.80723 0.00010 0.00000 -0.00723 -0.00740 -0.81463 D7 -0.90687 -0.02146 0.00000 -0.05588 -0.05662 -0.96348 D8 1.07157 -0.02060 0.00000 -0.04315 -0.04334 1.02823 D9 -2.92195 -0.01806 0.00000 -0.04717 -0.04758 -2.96953 D10 0.98940 0.01740 0.00000 0.03106 0.03078 1.02018 D11 -2.15206 0.01819 0.00000 0.03250 0.03229 -2.11976 D12 3.12910 -0.00154 0.00000 -0.00411 -0.00435 3.12475 D13 -0.01236 -0.00075 0.00000 -0.00267 -0.00284 -0.01520 D14 -1.00635 -0.01606 0.00000 -0.02966 -0.02958 -1.03592 D15 2.13538 -0.01526 0.00000 -0.02822 -0.02806 2.10731 D16 -1.07435 0.01179 0.00000 0.02697 0.02765 -1.04669 D17 1.06409 0.00918 0.00000 0.02524 0.02586 1.08995 D18 3.09522 0.00862 0.00000 0.02346 0.02419 3.11940 D19 0.95534 0.00887 0.00000 0.01875 0.01843 0.97377 D20 3.09377 0.00625 0.00000 0.01702 0.01664 3.11041 D21 -1.15829 0.00570 0.00000 0.01524 0.01496 -1.14332 D22 3.10862 -0.00223 0.00000 -0.00706 -0.00721 3.10141 D23 -1.03614 -0.00484 0.00000 -0.00879 -0.00900 -1.04514 D24 0.99499 -0.00540 0.00000 -0.01057 -0.01067 0.98432 D25 2.34134 0.01377 0.00000 0.03897 0.03872 2.38006 D26 0.41651 0.00482 0.00000 0.00705 0.00769 0.42419 D27 -1.93259 0.02046 0.00000 0.05726 0.05472 -1.87787 D28 0.00005 0.00306 0.00000 0.00758 0.00758 0.00763 D29 -1.57151 -0.05912 0.00000 -0.12400 -0.12430 -1.69581 D30 2.55870 -0.01636 0.00000 -0.03465 -0.03459 2.52411 D31 1.66967 0.05811 0.00000 0.12605 0.12566 1.79533 D32 0.09811 -0.00406 0.00000 -0.00553 -0.00623 0.09188 D33 -2.05487 0.03870 0.00000 0.08382 0.08348 -1.97138 D34 -2.27474 0.02001 0.00000 0.03827 0.03806 -2.23668 D35 2.43688 -0.04216 0.00000 -0.09330 -0.09383 2.34306 D36 0.28390 0.00060 0.00000 -0.00396 -0.00411 0.27979 D37 0.00005 0.00283 0.00000 0.00500 0.00495 0.00501 D38 3.14150 0.00197 0.00000 0.00343 0.00331 -3.13837 D39 -3.14143 0.00242 0.00000 0.00357 0.00357 -3.13786 D40 0.00002 0.00155 0.00000 0.00201 0.00193 0.00195 D41 -3.12908 0.00248 0.00000 0.00475 0.00482 -3.12426 D42 -0.98944 -0.01631 0.00000 -0.03069 -0.03075 -1.02019 D43 1.00632 0.01867 0.00000 0.03404 0.03405 1.04037 D44 0.01241 0.00286 0.00000 0.00606 0.00609 0.01850 D45 2.15204 -0.01593 0.00000 -0.02937 -0.02947 2.12257 D46 -2.13538 0.01906 0.00000 0.03535 0.03533 -2.10005 D47 0.93838 0.00495 0.00000 0.01486 0.01450 0.95289 D48 2.55922 0.02759 0.00000 0.07178 0.07179 2.63100 D49 -1.62275 0.01361 0.00000 0.04290 0.04247 -1.58028 D50 3.09678 -0.00831 0.00000 -0.01860 -0.01858 3.07820 D51 -1.56557 0.01433 0.00000 0.03832 0.03870 -1.52687 D52 0.53564 0.00035 0.00000 0.00945 0.00938 0.54503 D53 -1.07151 0.01088 0.00000 0.02517 0.02562 -1.04589 D54 0.54933 0.03353 0.00000 0.08209 0.08290 0.63223 D55 2.65054 0.01954 0.00000 0.05322 0.05358 2.70413 D56 -3.09423 -0.00818 0.00000 -0.02559 -0.02525 -3.11948 D57 1.15775 -0.00656 0.00000 -0.02076 -0.02054 1.13720 D58 -0.95572 -0.01176 0.00000 -0.02994 -0.02961 -0.98533 D59 1.03573 0.00447 0.00000 0.00599 0.00629 1.04201 D60 -0.99549 0.00608 0.00000 0.01082 0.01100 -0.98449 D61 -3.10895 0.00089 0.00000 0.00163 0.00193 -3.10702 D62 -1.06458 -0.01373 0.00000 -0.03567 -0.03582 -1.10040 D63 -3.09579 -0.01211 0.00000 -0.03084 -0.03111 -3.12690 D64 1.07393 -0.01731 0.00000 -0.04002 -0.04017 1.03375 D65 -0.87714 0.00550 0.00000 0.01350 0.01294 -0.86420 D66 1.12186 0.00632 0.00000 0.01879 0.01843 1.14029 D67 -2.94708 0.00823 0.00000 0.02133 0.02114 -2.92594 D68 -0.58733 -0.00429 0.00000 -0.00378 -0.00327 -0.59060 D69 -2.50115 -0.00728 0.00000 -0.00924 -0.01185 -2.51300 D70 1.62287 -0.00833 0.00000 -0.02097 -0.01957 1.60330 D71 0.95391 -0.00620 0.00000 -0.01305 -0.01286 0.94105 D72 -1.04513 -0.00606 0.00000 -0.01702 -0.01689 -1.06202 D73 3.02382 -0.00936 0.00000 -0.02221 -0.02230 3.00152 D74 0.00027 0.00344 0.00000 0.00983 0.01002 0.01029 D75 -2.13323 -0.00156 0.00000 -0.00218 -0.00202 -2.13525 D76 2.10305 0.00100 0.00000 0.00401 0.00402 2.10707 D77 2.13392 0.00700 0.00000 0.01841 0.01854 2.15246 D78 0.00042 0.00199 0.00000 0.00640 0.00650 0.00692 D79 -2.04649 0.00455 0.00000 0.01259 0.01254 -2.03394 D80 -2.10235 0.00300 0.00000 0.00829 0.00850 -2.09385 D81 2.04733 -0.00201 0.00000 -0.00372 -0.00354 2.04379 D82 0.00043 0.00055 0.00000 0.00247 0.00250 0.00293 Item Value Threshold Converged? Maximum Force 0.068326 0.000450 NO RMS Force 0.018081 0.000300 NO Maximum Displacement 0.558604 0.001800 NO RMS Displacement 0.118032 0.001200 NO Predicted change in Energy=-8.695790D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.846869 0.854282 -0.000673 2 6 0 0.687528 0.374750 -0.968396 3 6 0 1.721648 -1.216114 1.196251 4 6 0 1.682302 0.113988 1.305206 5 6 0 1.929959 -1.734661 -0.209600 6 1 0 1.936663 -2.841264 -0.243449 7 1 0 1.790966 1.952040 0.133104 8 1 0 1.546276 0.677141 2.214650 9 1 0 1.621290 -1.924124 2.003174 10 8 0 1.295795 1.067660 -2.226845 11 8 0 1.649631 -1.136879 -2.594183 12 6 0 0.747314 -1.177182 -1.094469 13 6 0 3.299887 -1.136857 -0.674331 14 1 0 3.540002 -1.439340 -1.710289 15 1 0 4.110999 -1.553269 -0.050697 16 6 0 3.244061 0.410072 -0.556899 17 1 0 3.449462 0.875972 -1.536118 18 1 0 4.030740 0.777796 0.125511 19 6 0 1.124762 0.035030 -3.208873 20 1 0 0.045165 -0.113741 -3.358385 21 1 0 1.701150 0.276966 -4.110047 22 1 0 -0.145965 -1.759120 -1.185670 23 1 0 -0.264103 0.802619 -0.712314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.584458 0.000000 3 C 2.394754 2.878532 0.000000 4 C 1.510111 2.495363 1.335137 0.000000 5 C 2.598688 2.563010 1.512846 2.402806 0.000000 6 H 3.704600 3.525426 2.181760 3.346124 1.107141 7 H 1.107292 2.217819 3.342497 2.182674 3.705203 8 H 2.242630 3.310690 2.156920 1.078300 3.441074 9 H 3.433049 3.871299 1.078181 2.155176 2.242219 10 O 2.303270 1.560067 4.136975 3.678894 3.510619 11 O 3.275655 2.419472 3.791946 4.095237 2.474300 12 C 2.555828 1.558191 2.489627 2.880931 1.578742 13 C 2.555330 3.032465 2.448713 2.846008 1.565262 14 H 3.324182 3.460915 3.435726 3.867439 2.220702 15 H 3.305312 4.034796 2.716164 3.242960 2.194331 16 C 1.568074 2.589679 2.834741 2.448304 2.539165 17 H 2.219542 2.863881 3.850715 3.431705 3.299082 18 H 2.188851 3.540642 3.233275 2.710624 3.292115 19 C 3.388977 2.307883 4.618090 4.549065 3.574323 20 H 3.931595 2.522559 4.977000 4.947844 4.011817 21 H 4.152286 3.302569 5.512395 5.417737 4.394597 22 H 3.493634 2.301156 3.075123 3.613248 2.294073 23 H 2.228296 1.074361 3.414837 2.886709 3.391817 6 7 8 9 10 6 H 0.000000 7 H 4.810279 0.000000 8 H 4.309736 2.453176 0.000000 9 H 2.447023 4.307041 2.610925 0.000000 10 O 4.429928 2.568400 4.465660 5.191318 0.000000 11 O 2.917751 4.123044 5.140644 4.664360 2.262770 12 C 2.215391 3.519684 3.876483 3.304111 2.573407 13 C 2.224645 3.531300 3.835615 3.256764 3.359550 14 H 2.586060 4.237769 4.884626 4.207883 3.404166 15 H 2.534526 4.207557 4.084645 3.248780 4.419306 16 C 3.518342 2.228286 3.261178 3.825681 2.648940 17 H 4.216325 2.587438 4.210690 4.869224 2.269831 18 H 4.197486 2.528932 3.247644 4.078166 3.619050 19 C 4.210225 3.909932 5.477644 5.590193 1.435256 20 H 4.551919 4.416534 5.825594 5.874348 2.059167 21 H 4.972867 4.562704 6.339236 6.497895 2.082297 22 H 2.529062 4.389029 4.512341 3.649540 3.339672 23 H 4.282650 2.501841 3.443884 4.285290 2.190281 11 12 13 14 15 11 O 0.000000 12 C 1.750698 0.000000 13 C 2.531635 2.587232 0.000000 14 H 2.108614 2.871771 1.105604 0.000000 15 H 3.563852 3.541932 1.104637 1.758768 0.000000 16 C 3.014265 3.007009 1.552384 2.199594 2.205115 17 H 2.900080 3.422295 2.194659 2.323618 2.923238 18 H 4.090525 4.011381 2.199952 2.920048 2.339093 19 C 1.423622 2.466299 3.539546 3.202016 4.627568 20 H 2.050640 2.597929 4.340982 4.085011 5.435444 21 H 2.073512 3.481100 4.044626 3.476481 5.063147 22 H 2.365430 1.070008 3.538725 3.736822 4.410474 23 H 3.311413 2.255796 4.057712 4.526980 5.012930 16 17 18 19 20 16 C 0.000000 17 H 1.103686 0.000000 18 H 1.104431 1.763104 0.000000 19 C 3.415414 2.984883 4.484923 0.000000 20 H 4.284349 3.986155 5.368164 1.100008 0.000000 21 H 3.875971 3.168677 4.859812 1.096754 1.860090 22 H 4.073454 4.471423 5.059645 2.987821 2.732122 23 H 3.533477 3.804550 4.375871 2.958200 2.817277 21 22 23 21 H 0.000000 22 H 4.013659 0.000000 23 H 3.960191 2.607783 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 -0.663652 1.301203 0.109131 2 6 0 0.465559 0.801169 -0.883520 3 6 0 -2.124182 -0.434960 -0.657310 4 6 0 -1.993821 0.880354 -0.468772 5 6 0 -0.922002 -1.259229 -0.252285 6 1 0 -1.078207 -2.337983 -0.446321 7 1 0 -0.592104 2.399235 0.232838 8 1 0 -2.732750 1.634081 -0.689250 9 1 0 -2.988751 -0.937652 -1.060172 10 8 0 1.632676 1.122709 0.100482 11 8 0 1.523363 -1.137416 0.104806 12 6 0 0.309018 -0.735270 -1.090429 13 6 0 -0.716693 -0.973142 1.272854 14 1 0 0.161192 -1.515853 1.669264 15 1 0 -1.582717 -1.361972 1.837688 16 6 0 -0.553732 0.556091 1.484479 17 1 0 0.408346 0.773639 1.979657 18 1 0 -1.337391 0.941720 2.160452 19 6 0 2.437576 -0.056568 -0.045808 20 1 0 2.822267 -0.077540 -1.076143 21 1 0 3.195572 -0.092433 0.746042 22 1 0 0.518832 -1.189828 -2.036089 23 1 0 0.528978 1.404356 -1.770309 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0259939 1.1814046 1.0787787 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 388.2075865446 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:\computaional year 3\exercise 2\EXO\exodioxole.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998991 -0.001658 0.044883 -0.000602 Ang= -5.15 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) = -0.498103551294E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9987 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 -0.001602841 -0.005967588 0.003558041 2 6 0.055966259 0.017221755 -0.004706632 3 6 -0.006065018 -0.007557152 0.002051977 4 6 -0.005318090 0.005900301 0.003113095 5 6 -0.011530864 0.001837536 -0.006672076 6 1 0.001027945 0.000749390 -0.002813014 7 1 0.001103466 -0.000540127 -0.003389372 8 1 0.000755955 -0.000018534 0.000914685 9 1 0.000910107 -0.000395263 0.000698937 10 8 -0.041978230 -0.032516736 0.025930654 11 8 -0.060000244 -0.005562873 0.048734278 12 6 0.088615762 0.030554425 -0.055335843 13 6 -0.005084064 0.003190155 0.004555514 14 1 -0.002854208 0.000075547 -0.000663596 15 1 -0.001721810 0.000853023 0.000726378 16 6 -0.004055894 -0.002911415 0.004023911 17 1 -0.003756369 0.000209742 -0.000915801 18 1 -0.000866369 -0.000640949 -0.000061455 19 6 0.003769769 -0.009549393 0.000086239 20 1 -0.002266757 0.002217600 -0.009146769 21 1 0.001979536 0.000031135 0.004160672 22 1 0.000603319 -0.001247855 -0.007789400 23 1 -0.007631362 0.004067274 -0.007060424 ------------------------------------------------------------------- Cartesian Forces: Max 0.088615762 RMS 0.019321726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069934066 RMS 0.008491176 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= -5.42D-02 DEPred=-8.70D-02 R= 6.24D-01 TightC=F SS= 1.41D+00 RLast= 4.41D-01 DXNew= 5.0454D-01 1.3236D+00 Trust test= 6.24D-01 RLast= 4.41D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.599 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.21313980 RMS(Int)= 0.01592785 Iteration 2 RMS(Cart)= 0.02251769 RMS(Int)= 0.00311868 Iteration 3 RMS(Cart)= 0.00040862 RMS(Int)= 0.00311367 Iteration 4 RMS(Cart)= 0.00000117 RMS(Int)= 0.00311367 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00311367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99419 -0.00796 0.11763 0.00000 0.11514 3.10933 R2 2.85370 0.00110 -0.01615 0.00000 -0.01712 2.83658 R3 2.09248 -0.00100 0.00060 0.00000 0.00060 2.09308 R4 2.96323 -0.00842 0.05153 0.00000 0.05089 3.01412 R5 2.94810 -0.04590 -0.11754 0.00000 -0.11770 2.83040 R6 2.94455 -0.00587 -0.00234 0.00000 0.00192 2.94648 R7 2.03025 0.00670 0.01648 0.00000 0.01648 2.04673 R8 2.52304 0.00311 -0.02353 0.00000 -0.02638 2.49667 R9 2.85886 0.00314 -0.00584 0.00000 -0.00725 2.85161 R10 2.03747 0.00070 -0.00001 0.00000 -0.00001 2.03746 R11 2.03769 0.00067 0.00041 0.00000 0.00041 2.03810 R12 2.09219 -0.00066 0.00000 0.00000 0.00000 2.09219 R13 2.98339 -0.01840 0.09604 0.00000 0.09976 3.08315 R14 2.95792 -0.00994 0.04048 0.00000 0.04171 2.99963 R15 2.71224 -0.00320 -0.01772 0.00000 -0.02147 2.69077 R16 3.30834 -0.06993 -0.24679 0.00000 -0.24600 3.06234 R17 2.69026 -0.01236 -0.06161 0.00000 -0.06100 2.62925 R18 2.02202 0.00084 0.00003 0.00000 0.00003 2.02205 R19 2.08929 -0.00002 0.01092 0.00000 0.01092 2.10021 R20 2.08746 -0.00118 0.00059 0.00000 0.00059 2.08805 R21 2.93358 -0.00339 0.02208 0.00000 0.02291 2.95649 R22 2.08566 0.00020 0.00348 0.00000 0.00348 2.08914 R23 2.08707 -0.00087 -0.00002 0.00000 -0.00002 2.08705 R24 2.07871 0.00317 0.00690 0.00000 0.00690 2.08561 R25 2.07257 -0.00237 -0.00860 0.00000 -0.00860 2.06397 A1 1.87555 -0.00089 -0.05162 0.00000 -0.04757 1.82798 A2 1.91441 0.00114 -0.02568 0.00000 -0.02968 1.88473 A3 1.92791 -0.00318 0.15507 0.00000 0.14968 2.07760 A4 1.95630 -0.00056 -0.00465 0.00000 -0.00896 1.94735 A5 1.83897 0.00334 -0.06679 0.00000 -0.06180 1.77717 A6 1.94839 0.00007 -0.00249 0.00000 -0.00556 1.94283 A7 1.64383 0.01835 0.23616 0.00000 0.23675 1.88058 A8 1.89946 -0.00074 -0.02944 0.00000 -0.02963 1.86983 A9 1.96276 -0.00284 -0.05041 0.00000 -0.04462 1.91813 A10 1.94136 -0.01102 -0.05596 0.00000 -0.05822 1.88314 A11 1.93986 -0.00597 -0.10853 0.00000 -0.10897 1.83089 A12 2.03748 0.00444 0.04326 0.00000 0.03585 2.07333 A13 2.00574 -0.00071 0.00931 0.00000 0.00530 2.01105 A14 2.20232 0.00029 -0.00543 0.00000 -0.00343 2.19889 A15 2.07512 0.00041 -0.00388 0.00000 -0.00187 2.07325 A16 1.99829 -0.00335 -0.00563 0.00000 -0.00930 1.98899 A17 2.07952 0.00213 0.00493 0.00000 0.00677 2.08629 A18 2.20537 0.00122 0.00070 0.00000 0.00252 2.20789 A19 1.95179 -0.00209 -0.01361 0.00000 -0.01764 1.93415 A20 1.87200 -0.00002 -0.05871 0.00000 -0.05180 1.82020 A21 1.83953 0.00281 -0.06542 0.00000 -0.06271 1.77682 A22 1.91808 0.00047 -0.01828 0.00000 -0.02629 1.89178 A23 1.94696 0.00169 -0.00560 0.00000 -0.01042 1.93654 A24 1.93301 -0.00293 0.16513 0.00000 0.16191 2.09493 A25 1.75780 0.00749 0.04518 0.00000 0.04766 1.80546 A26 1.77094 0.00453 0.05765 0.00000 0.06267 1.83361 A27 1.91250 0.00389 -0.00345 0.00000 -0.01110 1.90140 A28 1.63700 0.01117 0.02668 0.00000 0.02392 1.66093 A29 2.11361 -0.00047 0.01526 0.00000 0.01165 2.12525 A30 1.67315 0.01169 0.23885 0.00000 0.23925 1.91240 A31 2.07271 -0.00630 -0.05368 0.00000 -0.04670 2.02601 A32 1.94957 -0.01494 -0.16560 0.00000 -0.16491 1.78466 A33 1.94313 -0.00222 0.03396 0.00000 0.03400 1.97713 A34 1.90822 0.00071 0.00346 0.00000 0.00534 1.91356 A35 1.90355 0.00001 -0.02911 0.00000 -0.03191 1.87164 A36 1.84044 0.00115 -0.02558 0.00000 -0.02613 1.81432 A37 1.92978 0.00073 -0.00913 0.00000 -0.00667 1.92311 A38 1.93836 -0.00037 0.02774 0.00000 0.02769 1.96604 A39 1.91895 0.00137 0.00160 0.00000 -0.00370 1.91525 A40 1.94009 -0.00202 0.02816 0.00000 0.03057 1.97066 A41 1.89777 -0.00053 -0.01758 0.00000 -0.01655 1.88122 A42 1.92500 -0.00044 -0.01867 0.00000 -0.01723 1.90776 A43 1.93148 0.00032 0.01384 0.00000 0.01551 1.94698 A44 1.84948 0.00127 -0.00743 0.00000 -0.00806 1.84142 A45 1.82647 -0.00802 -0.05686 0.00000 -0.05909 1.76738 A46 1.88311 0.00223 0.02091 0.00000 0.02257 1.90568 A47 1.91863 0.00168 0.00659 0.00000 0.00618 1.92482 A48 1.88515 0.00398 0.02509 0.00000 0.02741 1.91256 A49 1.92049 0.00232 0.01023 0.00000 0.00891 1.92940 A50 2.01966 -0.00277 -0.01069 0.00000 -0.01104 2.00862 D1 -2.96095 -0.00018 -0.08815 0.00000 -0.09006 -3.05101 D2 -0.96924 -0.00482 -0.06159 0.00000 -0.05949 -1.02872 D3 1.31619 -0.00174 -0.07007 0.00000 -0.06966 1.24653 D4 1.19141 0.00037 -0.03288 0.00000 -0.03656 1.15485 D5 -3.10006 -0.00427 -0.00632 0.00000 -0.00599 -3.10605 D6 -0.81463 -0.00119 -0.01480 0.00000 -0.01616 -0.83080 D7 -0.96348 0.00165 -0.11323 0.00000 -0.11788 -1.08136 D8 1.02823 -0.00299 -0.08667 0.00000 -0.08730 0.94093 D9 -2.96953 0.00009 -0.09515 0.00000 -0.09748 -3.06700 D10 1.02018 -0.00041 0.06156 0.00000 0.05990 1.08008 D11 -2.11976 -0.00100 0.06459 0.00000 0.06328 -2.05649 D12 3.12475 0.00009 -0.00870 0.00000 -0.01006 3.11469 D13 -0.01520 -0.00051 -0.00567 0.00000 -0.00668 -0.02188 D14 -1.03592 0.00201 -0.05915 0.00000 -0.05867 -1.09459 D15 2.10731 0.00141 -0.05613 0.00000 -0.05529 2.05203 D16 -1.04669 0.00115 0.05531 0.00000 0.05836 -0.98833 D17 1.08995 0.00018 0.05172 0.00000 0.05461 1.14456 D18 3.11940 0.00025 0.04838 0.00000 0.05197 -3.11181 D19 0.97377 0.00039 0.03686 0.00000 0.03495 1.00872 D20 3.11041 -0.00058 0.03328 0.00000 0.03120 -3.14157 D21 -1.14332 -0.00051 0.02993 0.00000 0.02856 -1.11476 D22 3.10141 0.00188 -0.01441 0.00000 -0.01557 3.08584 D23 -1.04514 0.00091 -0.01800 0.00000 -0.01932 -1.06445 D24 0.98432 0.00098 -0.02134 0.00000 -0.02196 0.96236 D25 2.38006 0.00307 0.07744 0.00000 0.07654 2.45661 D26 0.42419 -0.00175 0.01537 0.00000 0.01889 0.44308 D27 -1.87787 0.00687 0.10944 0.00000 0.09449 -1.78338 D28 0.00763 0.00307 0.01517 0.00000 0.01484 0.02248 D29 -1.69581 -0.01396 -0.24861 0.00000 -0.24949 -1.94531 D30 2.52411 -0.00338 -0.06918 0.00000 -0.06866 2.45544 D31 1.79533 0.01917 0.25131 0.00000 0.24773 2.04306 D32 0.09188 0.00214 -0.01246 0.00000 -0.01660 0.07528 D33 -1.97138 0.01272 0.16697 0.00000 0.16423 -1.80715 D34 -2.23668 0.00399 0.07612 0.00000 0.07468 -2.16200 D35 2.34306 -0.01304 -0.18765 0.00000 -0.18966 2.15340 D36 0.27979 -0.00246 -0.00822 0.00000 -0.00883 0.27097 D37 0.00501 0.00039 0.00991 0.00000 0.00948 0.01448 D38 -3.13837 0.00103 0.00663 0.00000 0.00582 -3.13255 D39 -3.13786 -0.00033 0.00714 0.00000 0.00694 -3.13092 D40 0.00195 0.00032 0.00385 0.00000 0.00328 0.00523 D41 -3.12426 0.00104 0.00963 0.00000 0.00996 -3.11431 D42 -1.02019 0.00036 -0.06150 0.00000 -0.06195 -1.08215 D43 1.04037 -0.00162 0.06810 0.00000 0.06803 1.10839 D44 0.01850 0.00170 0.01219 0.00000 0.01230 0.03081 D45 2.12257 0.00102 -0.05894 0.00000 -0.05961 2.06296 D46 -2.10005 -0.00096 0.07065 0.00000 0.07037 -2.02968 D47 0.95289 -0.00128 0.02901 0.00000 0.02711 0.98000 D48 2.63100 0.01554 0.14358 0.00000 0.14470 2.77571 D49 -1.58028 0.00274 0.08494 0.00000 0.08238 -1.49791 D50 3.07820 -0.00356 -0.03716 0.00000 -0.03677 3.04143 D51 -1.52687 0.01326 0.07741 0.00000 0.08082 -1.44605 D52 0.54503 0.00046 0.01877 0.00000 0.01849 0.56352 D53 -1.04589 -0.00310 0.05124 0.00000 0.05331 -0.99258 D54 0.63223 0.01372 0.16580 0.00000 0.17089 0.80312 D55 2.70413 0.00092 0.10716 0.00000 0.10857 2.81269 D56 -3.11948 0.00060 -0.05051 0.00000 -0.04868 3.11502 D57 1.13720 0.00006 -0.04108 0.00000 -0.03996 1.09724 D58 -0.98533 0.00007 -0.05921 0.00000 -0.05719 -1.04252 D59 1.04201 0.00041 0.01257 0.00000 0.01424 1.05625 D60 -0.98449 -0.00013 0.02200 0.00000 0.02296 -0.96153 D61 -3.10702 -0.00012 0.00387 0.00000 0.00573 -3.10129 D62 -1.10040 0.00071 -0.07164 0.00000 -0.07225 -1.17265 D63 -3.12690 0.00016 -0.06222 0.00000 -0.06353 3.09276 D64 1.03375 0.00017 -0.08035 0.00000 -0.08075 0.95300 D65 -0.86420 0.00621 0.02588 0.00000 0.02286 -0.84134 D66 1.14029 0.00788 0.03687 0.00000 0.03491 1.17520 D67 -2.92594 0.00708 0.04227 0.00000 0.04129 -2.88465 D68 -0.59060 -0.00278 -0.00653 0.00000 -0.00330 -0.59390 D69 -2.51300 -0.00947 -0.02370 0.00000 -0.03939 -2.55238 D70 1.60330 -0.00280 -0.03914 0.00000 -0.03131 1.57199 D71 0.94105 -0.00618 -0.02573 0.00000 -0.02435 0.91670 D72 -1.06202 -0.00662 -0.03379 0.00000 -0.03272 -1.09474 D73 3.00152 -0.00751 -0.04460 0.00000 -0.04486 2.95666 D74 0.01029 0.00081 0.02004 0.00000 0.02095 0.03124 D75 -2.13525 0.00271 -0.00404 0.00000 -0.00341 -2.13867 D76 2.10707 0.00123 0.00804 0.00000 0.00778 2.11485 D77 2.15246 -0.00149 0.03708 0.00000 0.03791 2.19037 D78 0.00692 0.00042 0.01300 0.00000 0.01354 0.02046 D79 -2.03394 -0.00106 0.02509 0.00000 0.02473 -2.00921 D80 -2.09385 0.00015 0.01700 0.00000 0.01826 -2.07559 D81 2.04379 0.00205 -0.00709 0.00000 -0.00611 2.03768 D82 0.00293 0.00057 0.00500 0.00000 0.00509 0.00801 Item Value Threshold Converged? Maximum Force 0.069934 0.000450 NO RMS Force 0.008491 0.000300 NO Maximum Displacement 1.095771 0.001800 NO RMS Displacement 0.222145 0.001200 NO Predicted change in Energy=-8.612179D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.965946 0.858506 -0.038759 2 6 0 0.768494 0.419516 -1.078323 3 6 0 1.692963 -1.202665 1.095482 4 6 0 1.664736 0.111554 1.227928 5 6 0 2.038638 -1.702534 -0.285729 6 1 0 2.014193 -2.808829 -0.321365 7 1 0 1.904812 1.954341 0.110266 8 1 0 1.447840 0.660917 2.130345 9 1 0 1.497596 -1.922240 1.874267 10 8 0 1.074874 1.029501 -2.411517 11 8 0 1.333991 -1.100607 -2.775824 12 6 0 0.839662 -1.130385 -1.232827 13 6 0 3.519982 -1.161340 -0.465615 14 1 0 3.979393 -1.452601 -1.434779 15 1 0 4.178833 -1.623938 0.291242 16 6 0 3.462324 0.397228 -0.342257 17 1 0 3.874849 0.852154 -1.261526 18 1 0 4.101588 0.763021 0.480712 19 6 0 0.708034 0.009262 -3.334568 20 1 0 -0.386456 -0.129709 -3.305528 21 1 0 1.121293 0.225713 -4.322127 22 1 0 -0.043388 -1.732082 -1.288832 23 1 0 -0.167795 0.870981 -0.774005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.645386 0.000000 3 C 2.368427 2.865579 0.000000 4 C 1.501052 2.493368 1.321178 0.000000 5 C 2.573947 2.597030 1.509007 2.392045 0.000000 6 H 3.678524 3.542169 2.165735 3.324315 1.107138 7 H 1.107610 2.249367 3.313943 2.168563 3.680687 8 H 2.238858 3.288668 2.145685 1.078517 3.431087 9 H 3.407575 3.838385 1.078176 2.140563 2.237539 10 O 2.540321 1.497784 4.202814 3.799490 3.593304 11 O 3.424764 2.347779 3.889252 4.196278 2.656956 12 C 2.578759 1.559208 2.480800 2.877234 1.631530 13 C 2.583992 3.231904 2.403483 2.816077 1.587335 14 H 3.368093 3.733866 3.419422 3.859303 2.269210 15 H 3.341900 4.204976 2.646473 3.195308 2.217997 16 C 1.595003 2.792670 2.785209 2.403832 2.537534 17 H 2.266961 3.141685 3.812925 3.410347 3.293977 18 H 2.199986 3.695687 3.169123 2.630777 3.304870 19 C 3.628486 2.294036 4.697254 4.662843 3.741145 20 H 4.145135 2.568268 4.984386 4.981748 4.180196 21 H 4.411475 3.268684 5.631834 5.577766 4.566417 22 H 3.508739 2.309294 2.996690 3.556791 2.311259 23 H 2.256899 1.083083 3.355206 2.818268 3.424871 6 7 8 9 10 6 H 0.000000 7 H 4.783937 0.000000 8 H 4.286114 2.441820 0.000000 9 H 2.423575 4.278481 2.596296 0.000000 10 O 4.470328 2.811320 4.572031 5.221055 0.000000 11 O 3.066768 4.241233 5.214060 4.724954 2.176515 12 C 2.242200 3.529019 3.858700 3.273216 2.471790 13 C 2.236611 3.556387 3.788589 3.184975 3.816396 14 H 2.634589 4.277651 4.856524 4.162891 3.943485 15 H 2.542621 4.243584 4.007641 3.127936 4.896959 16 C 3.518000 2.248382 3.200224 3.762056 3.222037 17 H 4.212926 2.641529 4.175132 4.814748 3.032127 18 H 4.214103 2.526321 3.126354 3.991667 4.194879 19 C 4.327479 4.133096 5.553128 5.611245 1.423896 20 H 4.673973 4.610946 5.791239 5.795955 2.068455 21 H 5.100178 4.821635 6.475371 6.568912 2.073321 22 H 2.515753 4.398031 4.431814 3.523633 3.183908 23 H 4.301971 2.500261 3.330112 4.193918 2.061748 11 12 13 14 15 11 O 0.000000 12 C 1.620521 0.000000 13 C 3.181086 2.788134 0.000000 14 H 2.986713 3.162676 1.111381 0.000000 15 H 4.215909 3.703572 1.104949 1.745932 0.000000 16 C 3.563082 3.163080 1.564505 2.209713 2.236027 17 H 3.544338 3.625417 2.193984 2.313621 2.938457 18 H 4.662374 4.142629 2.221929 2.931385 2.395713 19 C 1.391340 2.394460 4.184286 4.055617 5.278284 20 H 2.045279 2.607836 4.938586 4.930556 6.000945 21 H 2.048272 3.385572 4.748717 4.395709 5.835489 22 H 2.122988 1.070025 3.701492 4.035118 4.509488 23 H 3.185875 2.287128 4.221983 4.799461 5.123724 16 17 18 19 20 16 C 0.000000 17 H 1.105527 0.000000 18 H 1.104420 1.759190 0.000000 19 C 4.085407 3.877717 5.161466 0.000000 20 H 4.885872 4.827083 5.939287 1.103660 0.000000 21 H 4.620521 4.164347 5.677863 1.092203 1.852865 22 H 4.209511 4.693784 5.151472 2.789615 2.598530 23 H 3.686273 4.071978 4.451248 2.840091 2.730898 21 22 23 21 H 0.000000 22 H 3.793458 0.000000 23 H 3.829790 2.656400 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 -0.730688 1.288118 0.098128 2 6 0 0.644776 0.802203 -0.662977 3 6 0 -1.916825 -0.432789 -1.015875 4 6 0 -1.842661 0.871708 -0.820173 5 6 0 -0.892633 -1.253969 -0.271699 6 1 0 -1.002800 -2.329700 -0.509229 7 1 0 -0.687629 2.388961 0.212548 8 1 0 -2.484895 1.622799 -1.252142 9 1 0 -2.632072 -0.939593 -1.643597 10 8 0 1.795340 1.071249 0.257443 11 8 0 1.719539 -1.102900 0.189982 12 6 0 0.539856 -0.740888 -0.860439 13 6 0 -1.280016 -0.963829 1.240050 14 1 0 -0.644407 -1.511123 1.969187 15 1 0 -2.299587 -1.339440 1.440809 16 6 0 -1.151658 0.579299 1.463557 17 1 0 -0.438267 0.771419 2.285964 18 1 0 -2.108150 1.022525 1.792825 19 6 0 2.636798 -0.062975 0.075885 20 1 0 3.052092 -0.046578 -0.946528 21 1 0 3.378263 -0.116320 0.876068 22 1 0 0.878703 -1.218566 -1.755961 23 1 0 0.828017 1.427557 -1.528091 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0276703 1.0479852 0.9791004 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 381.8140774209 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:\computaional year 3\exercise 2\EXO\exodioxole.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996702 0.003062 0.081058 0.002111 Ang= 9.31 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) = -0.590969098835E-01 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9984 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 -0.003575255 -0.000690661 -0.018953070 2 6 0.053271524 0.010303056 0.012687100 3 6 -0.009983881 -0.026734410 0.004468909 4 6 -0.010933990 0.021832784 0.008098620 5 6 -0.010374348 0.001646590 -0.016594611 6 1 0.001878472 0.001582390 -0.005959938 7 1 0.002579561 -0.001556532 -0.006387808 8 1 0.000548043 0.000752261 0.001526687 9 1 0.000791810 -0.001626311 0.001544238 10 8 -0.009745922 0.007098173 0.033885055 11 8 -0.004557744 -0.046164739 0.052534820 12 6 0.072574071 0.023665838 -0.043017164 13 6 -0.023142795 0.010492880 -0.013461450 14 1 -0.008606596 0.001139705 0.001967642 15 1 -0.004354454 0.002707347 0.000808833 16 6 -0.019603458 -0.005865359 -0.010180428 17 1 -0.007175058 0.000561776 0.000614348 18 1 -0.001800400 -0.001821087 -0.000582779 19 6 -0.007772466 0.002676303 -0.005099723 20 1 -0.003454371 0.002842820 -0.006825720 21 1 0.003962028 0.000890125 0.000528782 22 1 -0.004807688 -0.002622583 0.005429087 23 1 -0.005717087 -0.001110367 0.002968571 ------------------------------------------------------------------- Cartesian Forces: Max 0.072574071 RMS 0.017502078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052721683 RMS 0.010344403 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 --- 0.00327 0.00503 0.01208 0.01686 0.01774 Eigenvalues --- 0.01902 0.01949 0.02463 0.02726 0.03456 Eigenvalues --- 0.03612 0.03864 0.03986 0.04831 0.04889 Eigenvalues --- 0.05518 0.05957 0.06144 0.06550 0.07223 Eigenvalues --- 0.07494 0.07537 0.07759 0.07897 0.08168 Eigenvalues --- 0.08889 0.09311 0.09777 0.10354 0.10506 Eigenvalues --- 0.10765 0.10890 0.12289 0.13720 0.15999 Eigenvalues --- 0.16000 0.16301 0.18288 0.19681 0.21428 Eigenvalues --- 0.23130 0.24065 0.25444 0.25566 0.27366 Eigenvalues --- 0.27898 0.29246 0.30260 0.32905 0.32911 Eigenvalues --- 0.33194 0.33202 0.33379 0.33423 0.33795 Eigenvalues --- 0.33881 0.36213 0.36214 0.36875 0.37114 Eigenvalues --- 0.37223 0.38253 0.50904 RFO step: Lambda=-5.07441081D-02 EMin= 3.27250837D-03 Quartic linear search produced a step of -0.40870. Iteration 1 RMS(Cart)= 0.13371813 RMS(Int)= 0.00610370 Iteration 2 RMS(Cart)= 0.00697840 RMS(Int)= 0.00132456 Iteration 3 RMS(Cart)= 0.00003053 RMS(Int)= 0.00132431 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00132431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.10933 -0.05084 -0.04706 -0.09007 -0.13566 2.97367 R2 2.83658 0.00936 0.00700 0.01997 0.02760 2.86418 R3 2.09308 -0.00254 -0.00025 -0.00473 -0.00498 2.08810 R4 3.01412 -0.02792 -0.02080 -0.05930 -0.07960 2.93452 R5 2.83040 -0.02828 0.04810 -0.13000 -0.08139 2.74901 R6 2.94648 0.00154 -0.00079 -0.02514 -0.02640 2.92008 R7 2.04673 0.00531 -0.00674 0.01454 0.00781 2.05454 R8 2.49667 0.02511 0.01078 0.02794 0.03955 2.53622 R9 2.85161 0.00871 0.00296 0.01858 0.02161 2.87322 R10 2.03746 0.00206 0.00000 0.00340 0.00341 2.04086 R11 2.03810 0.00155 -0.00017 0.00274 0.00257 2.04067 R12 2.09219 -0.00143 0.00000 -0.00279 -0.00279 2.08940 R13 3.08315 -0.05272 -0.04077 -0.11505 -0.15757 2.92558 R14 2.99963 -0.02802 -0.01705 -0.05898 -0.07679 2.92283 R15 2.69077 0.01363 0.00877 0.02003 0.03017 2.72094 R16 3.06234 -0.05025 0.10054 -0.32250 -0.22216 2.84018 R17 2.62925 0.02150 0.02493 0.01653 0.03974 2.66900 R18 2.02205 0.00516 -0.00001 0.00729 0.00728 2.02933 R19 2.10021 -0.00557 -0.00446 -0.00731 -0.01178 2.08843 R20 2.08805 -0.00318 -0.00024 -0.00578 -0.00602 2.08203 R21 2.95649 -0.00887 -0.00936 -0.02229 -0.03203 2.92446 R22 2.08914 -0.00296 -0.00142 -0.00367 -0.00509 2.08405 R23 2.08705 -0.00208 0.00001 -0.00391 -0.00391 2.08314 R24 2.08561 0.00289 -0.00282 0.00792 0.00509 2.09071 R25 2.06397 0.00120 0.00351 -0.00152 0.00199 2.06596 A1 1.82798 0.00108 0.01944 -0.00774 0.01302 1.84100 A2 1.88473 0.00732 0.01213 0.01135 0.02218 1.90691 A3 2.07760 -0.02299 -0.06118 -0.06337 -0.12387 1.95373 A4 1.94735 -0.00251 0.00366 0.01940 0.02307 1.97041 A5 1.77717 0.01326 0.02526 0.04202 0.06595 1.84313 A6 1.94283 0.00408 0.00227 0.00326 0.00330 1.94613 A7 1.88058 -0.00844 -0.09676 0.04604 -0.04931 1.83127 A8 1.86983 0.00867 0.01211 0.01487 0.02501 1.89484 A9 1.91813 0.00052 0.01824 0.00433 0.02185 1.93998 A10 1.88314 -0.00096 0.02380 -0.04316 -0.01824 1.86490 A11 1.83089 0.00345 0.04454 -0.01350 0.03030 1.86119 A12 2.07333 -0.00439 -0.01465 -0.00415 -0.01669 2.05663 A13 2.01105 -0.00501 -0.00217 -0.00474 -0.00817 2.00287 A14 2.19889 0.00284 0.00140 0.00306 0.00507 2.20396 A15 2.07325 0.00216 0.00077 0.00164 0.00300 2.07625 A16 1.98899 -0.00482 0.00380 -0.00495 -0.00187 1.98712 A17 2.08629 0.00246 -0.00277 0.00364 0.00122 2.08751 A18 2.20789 0.00237 -0.00103 0.00135 0.00066 2.20855 A19 1.93415 -0.00429 0.00721 0.00948 0.01618 1.95032 A20 1.82020 0.00516 0.02117 0.00662 0.02820 1.84840 A21 1.77682 0.01127 0.02563 0.04015 0.06576 1.84258 A22 1.89178 0.00555 0.01075 0.00992 0.02085 1.91263 A23 1.93654 0.00744 0.00426 0.01553 0.01759 1.95413 A24 2.09493 -0.02461 -0.06617 -0.07590 -0.14247 1.95245 A25 1.80546 -0.00534 -0.01948 0.00862 -0.01319 1.79227 A26 1.83361 -0.00976 -0.02561 0.00238 -0.02640 1.80720 A27 1.90140 0.00407 0.00454 0.02142 0.02874 1.93014 A28 1.66093 0.01660 -0.00978 0.09031 0.08371 1.74463 A29 2.12525 -0.00441 -0.00476 -0.01852 -0.02289 2.10236 A30 1.91240 -0.01276 -0.09778 0.00461 -0.09533 1.81707 A31 2.02601 -0.00153 0.01909 -0.02838 -0.01139 2.01462 A32 1.78466 -0.00108 0.06740 -0.04969 0.01658 1.80124 A33 1.97713 -0.00695 -0.01390 -0.02850 -0.04186 1.93526 A34 1.91356 -0.00192 -0.00218 -0.00443 -0.00659 1.90697 A35 1.87164 0.00844 0.01304 0.01853 0.03078 1.90241 A36 1.81432 0.00410 0.01068 0.01954 0.02997 1.84429 A37 1.92311 0.00054 0.00273 0.00098 0.00397 1.92708 A38 1.96604 -0.00489 -0.01132 -0.00766 -0.01847 1.94758 A39 1.91525 0.00341 0.00151 0.00907 0.01104 1.92629 A40 1.97066 -0.00528 -0.01249 -0.02827 -0.04112 1.92953 A41 1.88122 -0.00021 0.00676 0.00177 0.00865 1.88987 A42 1.90776 0.00196 0.00704 0.00555 0.01259 1.92035 A43 1.94698 -0.00229 -0.00634 -0.00203 -0.00869 1.93829 A44 1.84142 0.00215 0.00329 0.01356 0.01689 1.85832 A45 1.76738 0.00415 0.02415 0.00935 0.03161 1.79899 A46 1.90568 -0.00167 -0.00922 0.00605 -0.00357 1.90210 A47 1.92482 -0.00130 -0.00253 -0.01185 -0.01353 1.91129 A48 1.91256 0.00177 -0.01120 0.02112 0.00941 1.92196 A49 1.92940 -0.00051 -0.00364 -0.00613 -0.00851 1.92089 A50 2.00862 -0.00172 0.00451 -0.01513 -0.01065 1.99797 D1 -3.05101 -0.00204 0.03681 0.00567 0.04323 -3.00778 D2 -1.02872 -0.00299 0.02431 -0.01404 0.00980 -1.01892 D3 1.24653 -0.00184 0.02847 -0.00531 0.02368 1.27021 D4 1.15485 -0.00322 0.01494 -0.01821 -0.00227 1.15258 D5 -3.10605 -0.00417 0.00245 -0.03792 -0.03569 3.14144 D6 -0.83080 -0.00302 0.00661 -0.02919 -0.02181 -0.85261 D7 -1.08136 0.00345 0.04818 0.02001 0.06953 -1.01183 D8 0.94093 0.00251 0.03568 0.00030 0.03611 0.97703 D9 -3.06700 0.00365 0.03984 0.00903 0.04999 -3.01702 D10 1.08008 -0.00750 -0.02448 -0.01958 -0.04362 1.03646 D11 -2.05649 -0.00944 -0.02586 -0.02850 -0.05381 -2.11030 D12 3.11469 0.00054 0.00411 -0.00105 0.00293 3.11761 D13 -0.02188 -0.00140 0.00273 -0.00997 -0.00726 -0.02915 D14 -1.09459 0.01167 0.02398 0.03541 0.05972 -1.03487 D15 2.05203 0.00974 0.02259 0.02649 0.04953 2.10155 D16 -0.98833 -0.00309 -0.02385 -0.01090 -0.03414 -1.02247 D17 1.14456 -0.00173 -0.02232 -0.01670 -0.03838 1.10618 D18 -3.11181 -0.00220 -0.02124 -0.01496 -0.03565 3.13572 D19 1.00872 -0.00348 -0.01428 -0.02145 -0.03654 0.97218 D20 -3.14157 -0.00212 -0.01275 -0.02725 -0.04078 3.10083 D21 -1.11476 -0.00260 -0.01167 -0.02550 -0.03805 -1.15281 D22 3.08584 0.00291 0.00636 0.02628 0.03258 3.11842 D23 -1.06445 0.00427 0.00790 0.02048 0.02834 -1.03611 D24 0.96236 0.00380 0.00898 0.02223 0.03107 0.99343 D25 2.45661 0.00130 -0.03128 -0.02270 -0.05248 2.40413 D26 0.44308 -0.00403 -0.00772 -0.04160 -0.04875 0.39433 D27 -1.78338 -0.00029 -0.03862 -0.00314 -0.03625 -1.81963 D28 0.02248 0.00377 -0.00607 0.02523 0.02013 0.04261 D29 -1.94531 0.00982 0.10197 -0.02198 0.08041 -1.86489 D30 2.45544 0.00114 0.02806 -0.01766 0.01058 2.46602 D31 2.04306 -0.00213 -0.10125 0.06481 -0.03380 2.00926 D32 0.07528 0.00392 0.00679 0.01760 0.02648 0.10176 D33 -1.80715 -0.00476 -0.06712 0.02192 -0.04335 -1.85051 D34 -2.16200 -0.00131 -0.03052 0.00923 -0.01953 -2.18154 D35 2.15340 0.00474 0.07751 -0.03798 0.04075 2.19415 D36 0.27097 -0.00393 0.00361 -0.03366 -0.02909 0.24188 D37 0.01448 -0.00103 -0.00387 0.00169 -0.00160 0.01288 D38 -3.13255 0.00106 -0.00238 0.01135 0.00943 -3.12312 D39 -3.13092 -0.00273 -0.00283 -0.01134 -0.01361 3.13865 D40 0.00523 -0.00063 -0.00134 -0.00168 -0.00258 0.00265 D41 -3.11431 -0.00026 -0.00407 -0.00003 -0.00376 -3.11806 D42 -1.08215 0.00705 0.02532 0.01971 0.04574 -1.03640 D43 1.10839 -0.01308 -0.02780 -0.04394 -0.07168 1.03671 D44 0.03081 0.00131 -0.00503 0.01199 0.00730 0.03811 D45 2.06296 0.00861 0.02436 0.03174 0.05680 2.11977 D46 -2.02968 -0.01151 -0.02876 -0.03191 -0.06063 -2.09031 D47 0.98000 -0.00154 -0.01108 -0.02161 -0.03231 0.94769 D48 2.77571 0.01376 -0.05914 0.09342 0.03172 2.80743 D49 -1.49791 0.00241 -0.03367 0.01563 -0.01693 -1.51484 D50 3.04143 -0.00126 0.01503 -0.00266 0.01256 3.05399 D51 -1.44605 0.01404 -0.03303 0.11237 0.07660 -1.36945 D52 0.56352 0.00269 -0.00756 0.03458 0.02794 0.59146 D53 -0.99258 -0.00677 -0.02179 -0.03773 -0.05863 -1.05121 D54 0.80312 0.00854 -0.06984 0.07730 0.00541 0.80853 D55 2.81269 -0.00282 -0.04437 -0.00049 -0.04325 2.76944 D56 3.11502 0.00104 0.01990 0.02610 0.04764 -3.12052 D57 1.09724 0.00137 0.01633 0.02183 0.03954 1.13678 D58 -1.04252 0.00322 0.02337 0.02227 0.04691 -0.99560 D59 1.05625 -0.00339 -0.00582 -0.01356 -0.01955 1.03670 D60 -0.96153 -0.00306 -0.00938 -0.01784 -0.02765 -0.98918 D61 -3.10129 -0.00121 -0.00234 -0.01739 -0.02028 -3.12156 D62 -1.17265 0.00365 0.02953 0.02643 0.05460 -1.11804 D63 3.09276 0.00398 0.02596 0.02216 0.04650 3.13926 D64 0.95300 0.00583 0.03300 0.02260 0.05388 1.00688 D65 -0.84134 0.00576 -0.00934 0.07033 0.06229 -0.77905 D66 1.17520 0.00910 -0.01427 0.10098 0.08706 1.26226 D67 -2.88465 0.00473 -0.01688 0.07739 0.06149 -2.82317 D68 -0.59390 0.00229 0.00135 0.01944 0.01844 -0.57546 D69 -2.55238 -0.00603 0.01610 -0.04301 -0.01884 -2.57122 D70 1.57199 0.00273 0.01280 0.01639 0.02963 1.60162 D71 0.91670 -0.00564 0.00995 -0.06265 -0.05328 0.86342 D72 -1.09474 -0.00646 0.01337 -0.08223 -0.06904 -1.16378 D73 2.95666 -0.00518 0.01834 -0.07387 -0.05592 2.90074 D74 0.03124 0.00022 -0.00856 -0.00023 -0.00929 0.02196 D75 -2.13867 0.00324 0.00139 0.02546 0.02656 -2.11210 D76 2.11485 0.00074 -0.00318 0.00664 0.00321 2.11805 D77 2.19037 -0.00254 -0.01549 -0.02271 -0.03854 2.15183 D78 0.02046 0.00049 -0.00553 0.00298 -0.00269 0.01777 D79 -2.00921 -0.00201 -0.01011 -0.01584 -0.02605 -2.03526 D80 -2.07559 -0.00007 -0.00746 -0.00248 -0.01013 -2.08572 D81 2.03768 0.00295 0.00250 0.02322 0.02572 2.06341 D82 0.00801 0.00045 -0.00208 0.00440 0.00237 0.01038 Item Value Threshold Converged? Maximum Force 0.052722 0.000450 NO RMS Force 0.010344 0.000300 NO Maximum Displacement 0.648934 0.001800 NO RMS Displacement 0.134835 0.001200 NO Predicted change in Energy=-3.725131D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.924734 0.874583 0.002314 2 6 0 0.802079 0.429587 -1.006561 3 6 0 1.666182 -1.222903 1.132541 4 6 0 1.645242 0.110775 1.281258 5 6 0 1.981394 -1.701643 -0.275720 6 1 0 1.962241 -2.804825 -0.347238 7 1 0 1.879809 1.970347 0.137428 8 1 0 1.459038 0.652806 2.196498 9 1 0 1.497108 -1.955112 1.908194 10 8 0 1.185934 1.021073 -2.278956 11 8 0 1.464426 -1.176190 -2.566311 12 6 0 0.879397 -1.103506 -1.183796 13 6 0 3.377480 -1.124573 -0.607697 14 1 0 3.686220 -1.404491 -1.631260 15 1 0 4.126157 -1.575923 0.062863 16 6 0 3.334585 0.415219 -0.458921 17 1 0 3.604612 0.894686 -1.414662 18 1 0 4.071489 0.762016 0.283968 19 6 0 0.925212 -0.042640 -3.213695 20 1 0 -0.168754 -0.156900 -3.332881 21 1 0 1.464694 0.149313 -4.144997 22 1 0 -0.017789 -1.687882 -1.266076 23 1 0 -0.159090 0.861950 -0.739633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.573596 0.000000 3 C 2.396604 2.837808 0.000000 4 C 1.515657 2.459000 1.342108 0.000000 5 C 2.591805 2.543040 1.520444 2.412890 0.000000 6 H 3.696165 3.498871 2.186292 3.354580 1.105663 7 H 1.104976 2.200943 3.351527 2.195763 3.696555 8 H 2.253997 3.277348 2.166379 1.079877 3.453715 9 H 3.438374 3.829576 1.079978 2.163996 2.251279 10 O 2.402390 1.454712 4.111493 3.703340 3.472592 11 O 3.318944 2.334533 3.704645 4.061128 2.406276 12 C 2.532276 1.545240 2.449225 2.852628 1.548150 13 C 2.545429 3.034336 2.442670 2.845151 1.546697 14 H 3.311431 3.474530 3.428137 3.865796 2.198231 15 H 3.294679 4.026814 2.705608 3.237959 2.174960 16 C 1.552878 2.591081 2.828386 2.444338 2.519085 17 H 2.197775 2.870027 3.837960 3.423687 3.266948 18 H 2.168077 3.530583 3.231947 2.702846 3.278927 19 C 3.490423 2.260442 4.564189 4.554841 3.535465 20 H 4.070648 2.588097 4.944021 4.965129 4.044206 21 H 4.235309 3.219844 5.456738 5.429395 4.320223 22 H 3.456651 2.285434 2.967377 3.534084 2.231083 23 H 2.212005 1.087214 3.344139 2.811384 3.371779 6 7 8 9 10 6 H 0.000000 7 H 4.800412 0.000000 8 H 4.321922 2.480470 0.000000 9 H 2.454656 4.323343 2.624081 0.000000 10 O 4.355649 2.687283 4.498877 5.146526 0.000000 11 O 2.797241 4.169345 5.101922 4.541914 2.233405 12 C 2.183315 3.492138 3.853181 3.266068 2.409809 13 C 2.212235 3.518062 3.834449 3.248892 3.492818 14 H 2.565492 4.216741 4.883087 4.197991 3.543205 15 H 2.522086 4.198532 4.078377 3.234336 4.568743 16 C 3.502068 2.211431 3.259658 3.820736 2.880327 17 H 4.186067 2.557533 4.207430 4.858425 2.571572 18 H 4.191623 2.506990 3.239536 4.080237 3.868089 19 C 4.113596 4.024102 5.480767 5.497123 1.439861 20 H 4.524014 4.556844 5.820598 5.785977 2.081721 21 H 4.837092 4.672007 6.361454 6.408649 2.078409 22 H 2.452008 4.353543 4.432749 3.527367 3.132621 23 H 4.254322 2.480905 3.359010 4.205926 2.050348 11 12 13 14 15 11 O 0.000000 12 C 1.502960 0.000000 13 C 2.738359 2.563738 0.000000 14 H 2.421324 2.858159 1.105149 0.000000 15 H 3.762599 3.509813 1.101765 1.758688 0.000000 16 C 3.235918 2.976562 1.547558 2.193028 2.205333 17 H 3.192996 3.387163 2.186364 2.310799 2.925576 18 H 4.321749 3.977934 2.199076 2.917239 2.349008 19 C 1.412372 2.290857 3.738371 3.461489 4.830408 20 H 2.072163 2.571624 4.575892 4.394636 5.656055 21 H 2.061361 3.268156 4.218297 3.697075 5.269337 22 H 2.037008 1.073875 3.504088 3.732741 4.353264 23 H 3.182227 2.266882 4.058449 4.551721 4.995054 16 17 18 19 20 16 C 0.000000 17 H 1.102834 0.000000 18 H 1.102353 1.766612 0.000000 19 C 3.688291 3.360697 4.772858 0.000000 20 H 4.567313 4.361616 5.648510 1.106356 0.000000 21 H 4.141781 3.548178 5.175570 1.093257 1.849717 22 H 4.038929 4.451239 5.012668 2.718325 2.576505 23 H 3.533289 3.823898 4.353797 2.848680 2.786231 21 22 23 21 H 0.000000 22 H 3.723067 0.000000 23 H 3.839405 2.607441 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 -0.734278 1.300186 0.094524 2 6 0 0.521951 0.822107 -0.723726 3 6 0 -1.980540 -0.508706 -0.863833 4 6 0 -1.936873 0.821935 -0.694308 5 6 0 -0.832636 -1.270507 -0.220619 6 1 0 -0.904762 -2.357304 -0.410779 7 1 0 -0.701280 2.399240 0.203911 8 1 0 -2.658685 1.539967 -1.054241 9 1 0 -2.745456 -1.061202 -1.389194 10 8 0 1.661115 1.120501 0.130356 11 8 0 1.547788 -1.109701 0.092251 12 6 0 0.459960 -0.715239 -0.866873 13 6 0 -0.909626 -0.940941 1.288596 14 1 0 -0.092753 -1.438135 1.842556 15 1 0 -1.843814 -1.352330 1.703251 16 6 0 -0.831586 0.593504 1.473858 17 1 0 0.034784 0.854227 2.104470 18 1 0 -1.724320 0.975325 1.995797 19 6 0 2.480689 -0.054571 -0.013529 20 1 0 2.939863 -0.052028 -1.020095 21 1 0 3.196983 -0.103300 0.810947 22 1 0 0.757470 -1.189007 -1.783518 23 1 0 0.648379 1.411535 -1.628505 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0497160 1.1686365 1.0674486 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 389.1031304349 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:\computaional year 3\exercise 2\EXO\exodioxole.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999009 0.009001 -0.042437 -0.009968 Ang= 5.10 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) = -0.984905530838E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9974 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 -0.005223235 -0.001570076 0.002682463 2 6 0.021834662 0.015943218 0.018295711 3 6 -0.003157109 -0.000614062 0.004039462 4 6 -0.003391924 -0.001735528 0.001727386 5 6 -0.006522386 -0.004049792 0.010300722 6 1 0.002350463 -0.001501416 -0.001581181 7 1 0.001466865 0.000901902 -0.001073738 8 1 0.000487155 -0.000790204 -0.000837513 9 1 0.000587077 0.000828398 -0.000458682 10 8 -0.010215204 -0.001073690 -0.001698042 11 8 -0.008415357 -0.016257416 0.009072901 12 6 0.034444549 -0.000102055 -0.024655632 13 6 -0.001053776 0.003130163 -0.002863716 14 1 -0.002710297 0.000308306 -0.001255997 15 1 0.000647250 0.000942667 0.001202013 16 6 -0.001496509 -0.000234402 -0.001932117 17 1 -0.002400964 0.000787623 -0.001555975 18 1 0.001449829 -0.000651068 0.000054105 19 6 -0.001324946 0.007610290 -0.015925729 20 1 0.000279409 0.001425729 -0.004330450 21 1 0.003312121 0.000270263 0.001542757 22 1 -0.012895768 -0.002378210 0.007431859 23 1 -0.008051904 -0.001190640 0.001819393 ------------------------------------------------------------------- Cartesian Forces: Max 0.034444549 RMS 0.007932478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013689253 RMS 0.003096629 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= -3.94D-02 DEPred=-3.73D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 5.73D-01 DXNew= 8.4853D-01 1.7204D+00 Trust test= 1.06D+00 RLast= 5.73D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00323 0.00511 0.01208 0.01641 0.01666 Eigenvalues --- 0.01881 0.01922 0.02518 0.02943 0.03555 Eigenvalues --- 0.03636 0.04222 0.04231 0.04882 0.04938 Eigenvalues --- 0.05351 0.05461 0.05657 0.06636 0.07093 Eigenvalues --- 0.07636 0.07712 0.07769 0.07924 0.08528 Eigenvalues --- 0.08780 0.09101 0.09695 0.10283 0.10365 Eigenvalues --- 0.11040 0.11192 0.11546 0.14507 0.15766 Eigenvalues --- 0.15999 0.16002 0.18575 0.20597 0.21600 Eigenvalues --- 0.23688 0.24205 0.25515 0.25554 0.27289 Eigenvalues --- 0.27991 0.29642 0.30955 0.32905 0.32965 Eigenvalues --- 0.33194 0.33243 0.33379 0.33613 0.33796 Eigenvalues --- 0.33905 0.36214 0.36251 0.36659 0.37068 Eigenvalues --- 0.37213 0.38073 0.51117 RFO step: Lambda=-1.34103820D-02 EMin= 3.22765918D-03 Quartic linear search produced a step of 0.14091. Iteration 1 RMS(Cart)= 0.05845076 RMS(Int)= 0.00285352 Iteration 2 RMS(Cart)= 0.00297930 RMS(Int)= 0.00102265 Iteration 3 RMS(Cart)= 0.00000358 RMS(Int)= 0.00102264 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00102264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97367 -0.00811 -0.01912 -0.01847 -0.03816 2.93550 R2 2.86418 0.00374 0.00389 0.00874 0.01245 2.87662 R3 2.08810 0.00070 -0.00070 0.00272 0.00202 2.09012 R4 2.93452 -0.00165 -0.01122 -0.00231 -0.01335 2.92117 R5 2.74901 0.00612 -0.01147 0.03123 0.02015 2.76916 R6 2.92008 0.00877 -0.00372 0.03090 0.02769 2.94777 R7 2.05454 0.00709 0.00110 0.02011 0.02121 2.07575 R8 2.53622 0.00136 0.00557 -0.00342 0.00207 2.53829 R9 2.87322 0.00387 0.00305 0.00858 0.01174 2.88496 R10 2.04086 -0.00098 0.00048 -0.00322 -0.00274 2.03812 R11 2.04067 -0.00119 0.00036 -0.00376 -0.00340 2.03727 R12 2.08940 0.00156 -0.00039 0.00533 0.00493 2.09434 R13 2.92558 -0.00178 -0.02220 0.01123 -0.01048 2.91510 R14 2.92283 -0.00030 -0.01082 0.00785 -0.00298 2.91985 R15 2.72094 0.00633 0.00425 0.02240 0.02648 2.74743 R16 2.84018 -0.00249 -0.03130 -0.00203 -0.03333 2.80686 R17 2.66900 0.01369 0.00560 0.03981 0.04443 2.71342 R18 2.02933 0.01150 0.00103 0.03263 0.03366 2.06299 R19 2.08843 0.00033 -0.00166 0.00214 0.00048 2.08891 R20 2.08203 0.00079 -0.00085 0.00307 0.00222 2.08425 R21 2.92446 -0.00033 -0.00451 0.00028 -0.00401 2.92045 R22 2.08405 0.00110 -0.00072 0.00408 0.00336 2.08742 R23 2.08314 0.00080 -0.00055 0.00293 0.00238 2.08552 R24 2.09071 0.00004 0.00072 -0.00020 0.00052 2.09122 R25 2.06596 0.00037 0.00028 0.00084 0.00112 2.06708 A1 1.84100 0.00091 0.00183 0.00198 0.00465 1.84565 A2 1.90691 0.00094 0.00313 0.00735 0.00988 1.91679 A3 1.95373 -0.00509 -0.01745 -0.03197 -0.05016 1.90357 A4 1.97041 0.00013 0.00325 0.00462 0.00753 1.97794 A5 1.84313 0.00277 0.00929 0.02279 0.03216 1.87529 A6 1.94613 0.00026 0.00046 -0.00490 -0.00518 1.94095 A7 1.83127 0.00408 -0.00695 0.05044 0.04402 1.87529 A8 1.89484 0.00185 0.00352 0.00954 0.01339 1.90823 A9 1.93998 0.00004 0.00308 0.00561 0.00872 1.94871 A10 1.86490 -0.00483 -0.00257 -0.03014 -0.03402 1.83087 A11 1.86119 0.00154 0.00427 0.01108 0.01391 1.87510 A12 2.05663 -0.00215 -0.00235 -0.03745 -0.04007 2.01657 A13 2.00287 -0.00027 -0.00115 0.00149 -0.00015 2.00272 A14 2.20396 -0.00010 0.00071 -0.00244 -0.00151 2.20245 A15 2.07625 0.00036 0.00042 0.00082 0.00146 2.07770 A16 1.98712 0.00093 -0.00026 0.00781 0.00676 1.99388 A17 2.08751 -0.00024 0.00017 -0.00249 -0.00195 2.08555 A18 2.20855 -0.00069 0.00009 -0.00537 -0.00492 2.20363 A19 1.95032 -0.00070 0.00228 0.00270 0.00440 1.95472 A20 1.84840 0.00221 0.00397 0.01279 0.01778 1.86618 A21 1.84258 0.00244 0.00927 0.01643 0.02560 1.86818 A22 1.91263 0.00164 0.00294 0.01338 0.01498 1.92761 A23 1.95413 0.00158 0.00248 -0.00199 -0.00011 1.95402 A24 1.95245 -0.00724 -0.02008 -0.04304 -0.06313 1.88932 A25 1.79227 0.00744 -0.00186 0.07208 0.06664 1.85891 A26 1.80720 0.00404 -0.00372 0.04941 0.04054 1.84774 A27 1.93014 -0.00167 0.00405 -0.01032 -0.00760 1.92254 A28 1.74463 0.00386 0.01180 0.04168 0.05250 1.79713 A29 2.10236 -0.00284 -0.00323 -0.05877 -0.06473 2.03763 A30 1.81707 0.00271 -0.01343 0.05571 0.04218 1.85925 A31 2.01462 0.00009 -0.00161 -0.01925 -0.02512 1.98950 A32 1.80124 -0.00016 0.00234 0.03010 0.03447 1.83571 A33 1.93526 -0.00236 -0.00590 -0.01700 -0.02284 1.91243 A34 1.90697 0.00070 -0.00093 0.00958 0.00910 1.91607 A35 1.90241 0.00182 0.00434 0.00885 0.01257 1.91498 A36 1.84429 0.00130 0.00422 0.01048 0.01464 1.85893 A37 1.92708 0.00128 0.00056 -0.00109 0.00006 1.92714 A38 1.94758 -0.00285 -0.00260 -0.01125 -0.01402 1.93356 A39 1.92629 0.00080 0.00155 0.00048 0.00153 1.92781 A40 1.92953 -0.00230 -0.00579 -0.01596 -0.02140 1.90814 A41 1.88987 0.00137 0.00122 0.01411 0.01537 1.90524 A42 1.92035 0.00191 0.00177 0.00451 0.00629 1.92664 A43 1.93829 -0.00247 -0.00122 -0.00848 -0.00953 1.92876 A44 1.85832 0.00063 0.00238 0.00536 0.00776 1.86608 A45 1.79899 -0.00463 0.00445 0.01372 0.01269 1.81168 A46 1.90210 -0.00044 -0.00050 -0.00309 -0.00211 1.89999 A47 1.91129 0.00211 -0.00191 -0.00554 -0.00654 1.90475 A48 1.92196 0.00102 0.00133 0.00952 0.01180 1.93377 A49 1.92089 0.00205 -0.00120 -0.00786 -0.00758 1.91332 A50 1.99797 -0.00053 -0.00150 -0.00490 -0.00652 1.99145 D1 -3.00778 0.00255 0.00609 0.00395 0.01057 -2.99721 D2 -1.01892 -0.00018 0.00138 -0.00179 -0.00042 -1.01934 D3 1.27021 -0.00152 0.00334 -0.03944 -0.03606 1.23416 D4 1.15258 0.00135 -0.00032 -0.00666 -0.00666 1.14592 D5 3.14144 -0.00138 -0.00503 -0.01240 -0.01765 3.12379 D6 -0.85261 -0.00272 -0.00307 -0.05006 -0.05329 -0.90589 D7 -1.01183 0.00386 0.00980 0.01648 0.02663 -0.98520 D8 0.97703 0.00114 0.00509 0.01073 0.01564 0.99268 D9 -3.01702 -0.00020 0.00704 -0.02692 -0.01999 -3.03701 D10 1.03646 -0.00081 -0.00615 -0.00413 -0.01051 1.02595 D11 -2.11030 -0.00180 -0.00758 -0.01314 -0.02096 -2.13126 D12 3.11761 0.00099 0.00041 0.00865 0.00889 3.12650 D13 -0.02915 0.00000 -0.00102 -0.00036 -0.00156 -0.03070 D14 -1.03487 0.00326 0.00841 0.02068 0.02953 -1.00534 D15 2.10155 0.00227 0.00698 0.01167 0.01908 2.12064 D16 -1.02247 -0.00299 -0.00481 -0.02511 -0.02920 -1.05167 D17 1.10618 -0.00159 -0.00541 -0.02982 -0.03449 1.07169 D18 3.13572 -0.00131 -0.00502 -0.02400 -0.02830 3.10742 D19 0.97218 -0.00282 -0.00515 -0.02543 -0.03100 0.94118 D20 3.10083 -0.00143 -0.00575 -0.03014 -0.03629 3.06453 D21 -1.15281 -0.00115 -0.00536 -0.02433 -0.03011 -1.18292 D22 3.11842 -0.00070 0.00459 -0.00782 -0.00337 3.11505 D23 -1.03611 0.00069 0.00399 -0.01253 -0.00866 -1.04478 D24 0.99343 0.00097 0.00438 -0.00671 -0.00248 0.99095 D25 2.40413 -0.00024 -0.00740 -0.03732 -0.04622 2.35791 D26 0.39433 -0.00210 -0.00687 -0.05815 -0.06587 0.32847 D27 -1.81963 0.00247 -0.00511 -0.00159 -0.00652 -1.82615 D28 0.04261 0.00247 0.00284 0.01786 0.02060 0.06321 D29 -1.86489 -0.00179 0.01133 -0.06010 -0.04928 -1.91417 D30 2.46602 -0.00311 0.00149 -0.10164 -0.09787 2.36815 D31 2.00926 0.00568 -0.00476 0.06577 0.06055 2.06981 D32 0.10176 0.00142 0.00373 -0.01219 -0.00933 0.09244 D33 -1.85051 0.00010 -0.00611 -0.05373 -0.05792 -1.90843 D34 -2.18154 0.00250 -0.00275 0.03218 0.02915 -2.15238 D35 2.19415 -0.00177 0.00574 -0.04577 -0.04072 2.15343 D36 0.24188 -0.00308 -0.00410 -0.08732 -0.08932 0.15256 D37 0.01288 -0.00015 -0.00023 -0.00163 -0.00182 0.01106 D38 -3.12312 0.00092 0.00133 0.00811 0.00944 -3.11368 D39 3.13865 -0.00105 -0.00192 -0.01129 -0.01316 3.12549 D40 0.00265 0.00003 -0.00036 -0.00156 -0.00190 0.00075 D41 -3.11806 -0.00087 -0.00053 -0.01392 -0.01423 -3.13229 D42 -1.03640 0.00209 0.00645 0.01163 0.01789 -1.01851 D43 1.03671 -0.00397 -0.01010 -0.02363 -0.03369 1.00301 D44 0.03811 -0.00004 0.00103 -0.00498 -0.00373 0.03438 D45 2.11977 0.00292 0.00800 0.02057 0.02839 2.14815 D46 -2.09031 -0.00314 -0.00854 -0.01470 -0.02320 -2.11351 D47 0.94769 -0.00302 -0.00455 -0.02199 -0.02625 0.92144 D48 2.80743 0.00199 0.00447 0.04732 0.05120 2.85863 D49 -1.51484 0.00352 -0.00239 0.10889 0.10667 -1.40818 D50 3.05399 -0.00167 0.00177 -0.00406 -0.00166 3.05233 D51 -1.36945 0.00334 0.01079 0.06525 0.07578 -1.29367 D52 0.59146 0.00487 0.00394 0.12682 0.13125 0.72271 D53 -1.05121 -0.00358 -0.00826 -0.02743 -0.03472 -1.08594 D54 0.80853 0.00143 0.00076 0.04188 0.04272 0.85125 D55 2.76944 0.00296 -0.00609 0.10345 0.09819 2.86763 D56 -3.12052 0.00137 0.00671 0.02176 0.02896 -3.09156 D57 1.13678 0.00073 0.00557 0.01310 0.01908 1.15586 D58 -0.99560 0.00266 0.00661 0.01536 0.02260 -0.97300 D59 1.03670 -0.00027 -0.00275 0.00896 0.00661 1.04331 D60 -0.98918 -0.00092 -0.00390 0.00030 -0.00328 -0.99246 D61 -3.12156 0.00102 -0.00286 0.00257 0.00024 -3.12132 D62 -1.11804 0.00181 0.00769 0.02511 0.03255 -1.08549 D63 3.13926 0.00117 0.00655 0.01645 0.02267 -3.12126 D64 1.00688 0.00310 0.00759 0.01871 0.02619 1.03307 D65 -0.77905 0.00668 0.00878 0.12675 0.13594 -0.64311 D66 1.26226 0.00533 0.01227 0.14321 0.15503 1.41729 D67 -2.82317 0.00579 0.00866 0.13114 0.14103 -2.68213 D68 -0.57546 0.00132 0.00260 0.08327 0.08822 -0.48723 D69 -2.57122 0.00091 -0.00265 0.06248 0.06080 -2.51042 D70 1.60162 -0.00027 0.00418 0.04728 0.05358 1.65520 D71 0.86342 -0.00683 -0.00751 -0.15056 -0.15721 0.70621 D72 -1.16378 -0.00435 -0.00973 -0.15835 -0.16689 -1.33068 D73 2.90074 -0.00592 -0.00788 -0.15323 -0.16151 2.73923 D74 0.02196 -0.00010 -0.00131 0.00564 0.00453 0.02649 D75 -2.11210 0.00099 0.00374 0.02237 0.02621 -2.08590 D76 2.11805 0.00053 0.00045 0.01813 0.01857 2.13663 D77 2.15183 -0.00102 -0.00543 -0.01040 -0.01565 2.13617 D78 0.01777 0.00006 -0.00038 0.00633 0.00602 0.02379 D79 -2.03526 -0.00039 -0.00367 0.00209 -0.00161 -2.03687 D80 -2.08572 -0.00036 -0.00143 -0.00507 -0.00618 -2.09190 D81 2.06341 0.00072 0.00362 0.01167 0.01550 2.07891 D82 0.01038 0.00027 0.00033 0.00743 0.00786 0.01825 Item Value Threshold Converged? Maximum Force 0.013689 0.000450 NO RMS Force 0.003097 0.000300 NO Maximum Displacement 0.327757 0.001800 NO RMS Displacement 0.058299 0.001200 NO Predicted change in Energy=-1.018841D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.919740 0.878599 0.038716 2 6 0 0.822039 0.438572 -0.968500 3 6 0 1.663250 -1.233731 1.166849 4 6 0 1.642722 0.100827 1.317603 5 6 0 1.974248 -1.712222 -0.249133 6 1 0 1.970287 -2.817964 -0.323912 7 1 0 1.884217 1.975424 0.176747 8 1 0 1.467857 0.636026 2.236972 9 1 0 1.507011 -1.964915 1.944139 10 8 0 1.167806 1.010317 -2.272678 11 8 0 1.415471 -1.231756 -2.561350 12 6 0 0.899174 -1.105751 -1.174356 13 6 0 3.343310 -1.111668 -0.639514 14 1 0 3.586657 -1.390661 -1.681083 15 1 0 4.135319 -1.544836 -0.005827 16 6 0 3.300257 0.425843 -0.489235 17 1 0 3.497956 0.913139 -1.460639 18 1 0 4.084651 0.768377 0.207437 19 6 0 0.981679 -0.049218 -3.250685 20 1 0 -0.092985 -0.115367 -3.506322 21 1 0 1.634343 0.136128 -4.108700 22 1 0 -0.047323 -1.649730 -1.171162 23 1 0 -0.165284 0.830332 -0.688710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553401 0.000000 3 C 2.408404 2.839710 0.000000 4 C 1.522243 2.452317 1.343203 0.000000 5 C 2.607333 2.543814 1.526656 2.419033 0.000000 6 H 3.714652 3.512691 2.196915 3.364702 1.108275 7 H 1.106046 2.191284 3.365680 2.207711 3.713248 8 H 2.257293 3.275839 2.163176 1.078079 3.457083 9 H 3.447689 3.837891 1.078527 2.162927 2.256681 10 O 2.434193 1.465376 4.136613 3.734011 3.486732 11 O 3.386477 2.383134 3.736424 4.107761 2.426814 12 C 2.539831 1.559891 2.466056 2.866802 1.542604 13 C 2.539235 2.977967 2.469909 2.862247 1.545120 14 H 3.299373 3.390720 3.440180 3.872408 2.180309 15 H 3.283872 3.979758 2.753739 3.266912 2.181157 16 C 1.545816 2.524167 2.859474 2.473403 2.527305 17 H 2.177159 2.761873 3.857317 3.438077 3.268326 18 H 2.174271 3.483710 3.285132 2.764256 3.288713 19 C 3.544145 2.339187 4.624092 4.618306 3.572127 20 H 4.195989 2.754026 5.116017 5.131245 4.175246 21 H 4.223004 3.257632 5.450575 5.426424 4.292807 22 H 3.424265 2.271094 2.926672 3.480611 2.222789 23 H 2.208801 1.098438 3.323702 2.797562 3.351926 6 7 8 9 10 6 H 0.000000 7 H 4.820232 0.000000 8 H 4.329043 2.492363 0.000000 9 H 2.467058 4.335001 2.617666 0.000000 10 O 4.370057 2.728435 4.535093 5.171906 0.000000 11 O 2.798214 4.242982 5.149296 4.565669 2.274107 12 C 2.191395 3.505628 3.872253 3.291298 2.399212 13 C 2.212745 3.510751 3.853042 3.282574 3.450052 14 H 2.547893 4.204802 4.893662 4.218641 3.459122 15 H 2.531678 4.182466 4.111162 3.299521 4.524771 16 C 3.509763 2.202249 3.291515 3.853928 2.840708 17 H 4.188920 2.532515 4.227342 4.882579 2.469504 18 H 4.196989 2.509943 3.314233 4.138991 3.836338 19 C 4.148410 4.081794 5.551605 5.561661 1.453876 20 H 4.657129 4.673941 5.998854 5.973972 2.092519 21 H 4.812913 4.670171 6.367509 6.408389 2.086345 22 H 2.480596 4.323129 4.374452 3.495768 3.125016 23 H 4.243090 2.502140 3.356266 4.188302 2.078096 11 12 13 14 15 11 O 0.000000 12 C 1.485325 0.000000 13 C 2.724782 2.501977 0.000000 14 H 2.348227 2.749638 1.105404 0.000000 15 H 3.745169 3.468557 1.102938 1.769543 0.000000 16 C 3.254798 2.929226 1.545438 2.191395 2.194217 17 H 3.185731 3.303262 2.190435 2.316022 2.926492 18 H 4.334886 3.945754 2.191229 2.911349 2.323576 19 C 1.435882 2.331140 3.677542 3.324009 4.765651 20 H 2.101127 2.720901 4.584683 4.300888 5.672336 21 H 2.076850 3.270032 4.063596 3.469286 5.090588 22 H 2.060847 1.091687 3.473982 3.678716 4.343213 23 H 3.202776 2.262154 4.010489 4.471541 4.960135 16 17 18 19 20 16 C 0.000000 17 H 1.104613 0.000000 18 H 1.103611 1.774161 0.000000 19 C 3.636907 3.234509 4.717575 0.000000 20 H 4.572724 4.258814 5.659121 1.106629 0.000000 21 H 3.994963 3.330019 5.003278 1.093852 1.846556 22 H 3.997413 4.384187 4.982067 2.818670 2.794517 23 H 3.494764 3.744604 4.343831 2.941573 2.972964 21 22 23 21 H 0.000000 22 H 3.827064 0.000000 23 H 3.926437 2.529305 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 -0.778442 1.305966 0.077585 2 6 0 0.453493 0.829354 -0.739867 3 6 0 -2.023542 -0.557794 -0.803626 4 6 0 -1.997182 0.778102 -0.666227 5 6 0 -0.838624 -1.288243 -0.176655 6 1 0 -0.901445 -2.384793 -0.324657 7 1 0 -0.764456 2.408155 0.168819 8 1 0 -2.747411 1.469781 -1.014065 9 1 0 -2.799445 -1.133521 -1.282932 10 8 0 1.650120 1.143660 0.045388 11 8 0 1.574434 -1.129108 0.026457 12 6 0 0.436424 -0.727268 -0.839367 13 6 0 -0.813124 -0.907892 1.320702 14 1 0 0.062930 -1.375149 1.806623 15 1 0 -1.705515 -1.315509 1.824644 16 6 0 -0.754744 0.629467 1.467310 17 1 0 0.162239 0.930245 2.004753 18 1 0 -1.609847 0.993907 2.062237 19 6 0 2.501702 -0.033397 -0.010279 20 1 0 3.062084 -0.024729 -0.964493 21 1 0 3.136376 -0.059208 0.880246 22 1 0 0.655079 -1.159486 -1.817711 23 1 0 0.537214 1.364122 -1.695680 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0474106 1.1640442 1.0554548 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 388.4478056202 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:\computaional year 3\exercise 2\EXO\exodioxole.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999809 0.011175 -0.014685 -0.006393 Ang= 2.24 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) = -0.107750823649 A.U. after 13 cycles NFock= 12 Conv=0.42D-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 -0.003987266 -0.001199744 0.003331109 2 6 0.007617428 0.002296865 -0.004768139 3 6 -0.000250337 0.001429713 -0.002797867 4 6 0.000018135 -0.001917716 -0.002872342 5 6 -0.003169363 -0.001566047 0.008335562 6 1 0.001584261 0.000373121 -0.000705567 7 1 0.000895415 0.000532881 0.000679702 8 1 0.000080794 0.000091197 -0.000502613 9 1 0.000151461 0.000197034 -0.000593822 10 8 -0.008046193 -0.006214481 -0.000601694 11 8 -0.010839922 0.000532371 0.004367692 12 6 0.011046499 0.002088788 -0.016037194 13 6 0.003563701 0.000801731 0.001035973 14 1 -0.000640015 0.000184927 -0.001184636 15 1 0.000139569 0.000187205 0.000239177 16 6 0.003513966 -0.000262651 0.001336191 17 1 -0.000632462 0.000139579 -0.001252482 18 1 0.000600786 -0.000089619 -0.000473956 19 6 -0.000161198 0.003547928 0.007535979 20 1 0.002927348 -0.000450411 0.000391344 21 1 0.002961829 -0.000222723 0.003175325 22 1 -0.004933201 0.000346253 0.003084411 23 1 -0.002441234 -0.000826201 -0.001722152 ------------------------------------------------------------------- Cartesian Forces: Max 0.016037194 RMS 0.003848258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010541473 RMS 0.001695974 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= -9.26D-03 DEPred=-1.02D-02 R= 9.09D-01 TightC=F SS= 1.41D+00 RLast= 5.54D-01 DXNew= 1.4270D+00 1.6630D+00 Trust test= 9.09D-01 RLast= 5.54D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00318 0.00515 0.01205 0.01422 0.01640 Eigenvalues --- 0.01895 0.01905 0.02474 0.03044 0.03589 Eigenvalues --- 0.03706 0.04280 0.04471 0.04888 0.05004 Eigenvalues --- 0.05134 0.05195 0.05630 0.06620 0.06915 Eigenvalues --- 0.07695 0.07752 0.07820 0.07918 0.08467 Eigenvalues --- 0.08711 0.08732 0.09347 0.10122 0.10537 Eigenvalues --- 0.11136 0.11243 0.11504 0.14488 0.15907 Eigenvalues --- 0.16002 0.16048 0.18918 0.20953 0.22161 Eigenvalues --- 0.23608 0.25530 0.25564 0.26099 0.27226 Eigenvalues --- 0.28059 0.30376 0.30983 0.32911 0.32966 Eigenvalues --- 0.33194 0.33245 0.33377 0.33619 0.33797 Eigenvalues --- 0.33988 0.36214 0.36254 0.37062 0.37231 Eigenvalues --- 0.37489 0.41437 0.51316 RFO step: Lambda=-5.37415642D-03 EMin= 3.18385005D-03 Quartic linear search produced a step of 0.33973. Iteration 1 RMS(Cart)= 0.03728209 RMS(Int)= 0.00251283 Iteration 2 RMS(Cart)= 0.00259131 RMS(Int)= 0.00099925 Iteration 3 RMS(Cart)= 0.00000668 RMS(Int)= 0.00099923 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00099923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93550 0.00080 -0.01297 0.01099 -0.00257 2.93293 R2 2.87662 -0.00267 0.00423 -0.01279 -0.00864 2.86798 R3 2.09012 0.00058 0.00069 0.00177 0.00246 2.09258 R4 2.92117 0.00326 -0.00453 0.01584 0.01122 2.93239 R5 2.76916 -0.00764 0.00685 -0.04938 -0.04185 2.72731 R6 2.94777 -0.00102 0.00941 -0.00161 0.00852 2.95629 R7 2.07575 0.00146 0.00721 0.00402 0.01123 2.08697 R8 2.53829 -0.00219 0.00070 -0.00732 -0.00649 2.53179 R9 2.88496 -0.00368 0.00399 -0.01824 -0.01407 2.87089 R10 2.03812 -0.00058 -0.00093 -0.00145 -0.00238 2.03574 R11 2.03727 -0.00040 -0.00115 -0.00079 -0.00194 2.03533 R12 2.09434 -0.00033 0.00168 -0.00193 -0.00026 2.09408 R13 2.91510 0.00322 -0.00356 0.02494 0.02198 2.93708 R14 2.91985 0.00329 -0.00101 0.01761 0.01660 2.93645 R15 2.74743 -0.00805 0.00900 -0.02708 -0.01849 2.72893 R16 2.80686 -0.01054 -0.01132 -0.09226 -0.10392 2.70294 R17 2.71342 -0.00433 0.01509 -0.01519 -0.00082 2.71260 R18 2.06299 0.00411 0.01144 0.01114 0.02257 2.08556 R19 2.08891 0.00093 0.00016 0.00349 0.00365 2.09256 R20 2.08425 0.00016 0.00075 0.00004 0.00080 2.08505 R21 2.92045 0.00016 -0.00136 0.00109 -0.00041 2.92004 R22 2.08742 0.00105 0.00114 0.00320 0.00434 2.09176 R23 2.08552 0.00010 0.00081 -0.00012 0.00069 2.08621 R24 2.09122 -0.00291 0.00018 -0.01018 -0.01000 2.08122 R25 2.06708 -0.00076 0.00038 -0.00299 -0.00261 2.06447 A1 1.84565 -0.00066 0.00158 -0.00827 -0.00665 1.83900 A2 1.91679 0.00013 0.00335 0.00583 0.00921 1.92599 A3 1.90357 0.00079 -0.01704 0.01391 -0.00337 1.90020 A4 1.97794 0.00028 0.00256 -0.00341 -0.00081 1.97712 A5 1.87529 -0.00006 0.01093 -0.00247 0.00859 1.88387 A6 1.94095 -0.00046 -0.00176 -0.00507 -0.00706 1.93389 A7 1.87529 0.00120 0.01495 0.01878 0.03379 1.90907 A8 1.90823 0.00013 0.00455 0.00383 0.00917 1.91739 A9 1.94871 0.00101 0.00296 0.00572 0.00858 1.95728 A10 1.83087 -0.00002 -0.01156 0.00784 -0.00528 1.82559 A11 1.87510 -0.00088 0.00473 -0.01901 -0.01485 1.86025 A12 2.01657 -0.00135 -0.01361 -0.01500 -0.02913 1.98744 A13 2.00272 0.00065 -0.00005 0.00125 0.00114 2.00386 A14 2.20245 -0.00005 -0.00051 0.00179 0.00128 2.20374 A15 2.07770 -0.00060 0.00050 -0.00302 -0.00250 2.07520 A16 1.99388 0.00097 0.00230 0.00411 0.00610 1.99998 A17 2.08555 -0.00082 -0.00066 -0.00483 -0.00536 2.08019 A18 2.20363 -0.00015 -0.00167 0.00070 -0.00083 2.20280 A19 1.95472 0.00039 0.00149 0.00468 0.00622 1.96094 A20 1.86618 -0.00058 0.00604 -0.01248 -0.00625 1.85993 A21 1.86818 0.00019 0.00870 -0.00273 0.00576 1.87393 A22 1.92761 0.00036 0.00509 0.00089 0.00537 1.93298 A23 1.95402 -0.00049 -0.00004 -0.01208 -0.01230 1.94172 A24 1.88932 0.00012 -0.02145 0.02227 0.00134 1.89067 A25 1.85891 -0.00111 0.02264 -0.00197 0.01625 1.87515 A26 1.84774 -0.00101 0.01377 0.01868 0.02603 1.87377 A27 1.92254 -0.00047 -0.00258 -0.00931 -0.01320 1.90934 A28 1.79713 0.00045 0.01783 0.01729 0.03336 1.83049 A29 2.03763 -0.00171 -0.02199 -0.02676 -0.05087 1.98676 A30 1.85925 0.00138 0.01433 0.02904 0.04407 1.90332 A31 1.98950 0.00062 -0.00853 -0.00895 -0.02171 1.96779 A32 1.83571 0.00009 0.01171 0.00947 0.02310 1.85882 A33 1.91243 -0.00024 -0.00776 -0.00246 -0.01032 1.90210 A34 1.91607 0.00036 0.00309 0.00360 0.00684 1.92291 A35 1.91498 -0.00032 0.00427 -0.00149 0.00274 1.91773 A36 1.85893 0.00028 0.00497 0.00234 0.00735 1.86628 A37 1.92714 0.00024 0.00002 -0.00583 -0.00569 1.92146 A38 1.93356 -0.00030 -0.00476 0.00392 -0.00101 1.93255 A39 1.92781 -0.00076 0.00052 -0.00535 -0.00501 1.92280 A40 1.90814 -0.00033 -0.00727 -0.00328 -0.01045 1.89769 A41 1.90524 0.00099 0.00522 0.00958 0.01476 1.92000 A42 1.92664 0.00062 0.00214 -0.00724 -0.00533 1.92132 A43 1.92876 -0.00047 -0.00324 0.00547 0.00239 1.93115 A44 1.86608 -0.00001 0.00264 0.00114 0.00384 1.86992 A45 1.81168 0.00328 0.00431 0.03609 0.03519 1.84687 A46 1.89999 -0.00017 -0.00072 0.00119 0.00122 1.90121 A47 1.90475 -0.00183 -0.00222 -0.01989 -0.02034 1.88441 A48 1.93377 -0.00137 0.00401 -0.00947 -0.00454 1.92923 A49 1.91332 -0.00189 -0.00257 -0.02293 -0.02409 1.88923 A50 1.99145 0.00208 -0.00221 0.01672 0.01435 2.00580 D1 -2.99721 -0.00026 0.00359 -0.01107 -0.00690 -3.00411 D2 -1.01934 0.00040 -0.00014 0.00971 0.00974 -1.00961 D3 1.23416 -0.00049 -0.01225 -0.00270 -0.01498 1.21918 D4 1.14592 -0.00027 -0.00226 -0.00523 -0.00704 1.13888 D5 3.12379 0.00039 -0.00600 0.01554 0.00959 3.13339 D6 -0.90589 -0.00050 -0.01810 0.00314 -0.01512 -0.92102 D7 -0.98520 -0.00029 0.00905 -0.01158 -0.00196 -0.98715 D8 0.99268 0.00037 0.00531 0.00919 0.01468 1.00735 D9 -3.03701 -0.00053 -0.00679 -0.00322 -0.01004 -3.04705 D10 1.02595 0.00033 -0.00357 0.00715 0.00353 1.02947 D11 -2.13126 0.00029 -0.00712 0.00567 -0.00163 -2.13289 D12 3.12650 0.00022 0.00302 0.00687 0.00999 3.13649 D13 -0.03070 0.00018 -0.00053 0.00539 0.00482 -0.02588 D14 -1.00534 -0.00023 0.01003 -0.00362 0.00666 -0.99868 D15 2.12064 -0.00027 0.00648 -0.00509 0.00150 2.12214 D16 -1.05167 -0.00037 -0.00992 0.00407 -0.00548 -1.05715 D17 1.07169 -0.00030 -0.01172 -0.01053 -0.02192 1.04977 D18 3.10742 0.00006 -0.00962 -0.00558 -0.01492 3.09250 D19 0.94118 -0.00078 -0.01053 0.00006 -0.01051 0.93067 D20 3.06453 -0.00071 -0.01233 -0.01454 -0.02694 3.03759 D21 -1.18292 -0.00035 -0.01023 -0.00959 -0.01995 -1.20287 D22 3.11505 -0.00076 -0.00115 -0.00920 -0.01024 3.10481 D23 -1.04478 -0.00070 -0.00294 -0.02380 -0.02667 -1.07145 D24 0.99095 -0.00034 -0.00084 -0.01885 -0.01968 0.97127 D25 2.35791 -0.00062 -0.01570 -0.01162 -0.02814 2.32977 D26 0.32847 -0.00130 -0.02238 -0.02826 -0.05172 0.27675 D27 -1.82615 0.00076 -0.00222 -0.00498 -0.00763 -1.83379 D28 0.06321 0.00033 0.00700 -0.01885 -0.01233 0.05088 D29 -1.91417 -0.00128 -0.01674 -0.05680 -0.07434 -1.98851 D30 2.36815 -0.00086 -0.03325 -0.06680 -0.09839 2.26976 D31 2.06981 0.00177 0.02057 0.00857 0.02838 2.09819 D32 0.09244 0.00016 -0.00317 -0.02937 -0.03363 0.05880 D33 -1.90843 0.00058 -0.01968 -0.03937 -0.05769 -1.96612 D34 -2.15238 -0.00009 0.00990 -0.01800 -0.00866 -2.16104 D35 2.15343 -0.00170 -0.01383 -0.05594 -0.07067 2.08276 D36 0.15256 -0.00128 -0.03034 -0.06594 -0.09473 0.05783 D37 0.01106 0.00007 -0.00062 -0.00265 -0.00342 0.00764 D38 -3.11368 0.00012 0.00321 -0.00100 0.00220 -3.11148 D39 3.12549 -0.00003 -0.00447 -0.00219 -0.00690 3.11859 D40 0.00075 0.00002 -0.00064 -0.00054 -0.00128 -0.00053 D41 -3.13229 -0.00025 -0.00483 -0.00849 -0.01344 3.13745 D42 -1.01851 0.00005 0.00608 -0.01277 -0.00720 -1.02572 D43 1.00301 -0.00001 -0.01145 0.00550 -0.00593 0.99709 D44 0.03438 -0.00017 -0.00127 -0.00899 -0.01030 0.02408 D45 2.14815 0.00013 0.00964 -0.01327 -0.00406 2.14409 D46 -2.11351 0.00007 -0.00788 0.00500 -0.00278 -2.11629 D47 0.92144 -0.00058 -0.00892 0.02104 0.01264 0.93408 D48 2.85863 0.00043 0.01739 0.05153 0.06828 2.92691 D49 -1.40818 0.00175 0.03624 0.07669 0.11272 -1.29546 D50 3.05233 -0.00026 -0.00057 0.01940 0.01946 3.07179 D51 -1.29367 0.00075 0.02574 0.04990 0.07510 -1.21857 D52 0.72271 0.00208 0.04459 0.07506 0.11953 0.84224 D53 -1.08594 -0.00056 -0.01180 0.01961 0.00847 -1.07747 D54 0.85125 0.00045 0.01451 0.05011 0.06411 0.91536 D55 2.86763 0.00177 0.03336 0.07527 0.10854 2.97618 D56 -3.09156 0.00069 0.00984 0.00853 0.01838 -3.07318 D57 1.15586 0.00029 0.00648 0.00504 0.01158 1.16744 D58 -0.97300 0.00063 0.00768 -0.00120 0.00657 -0.96643 D59 1.04331 0.00038 0.00224 0.01213 0.01448 1.05779 D60 -0.99246 -0.00002 -0.00111 0.00865 0.00768 -0.98478 D61 -3.12132 0.00032 0.00008 0.00241 0.00267 -3.11864 D62 -1.08549 0.00017 0.01106 0.00358 0.01470 -1.07079 D63 -3.12126 -0.00023 0.00770 0.00010 0.00789 -3.11337 D64 1.03307 0.00011 0.00890 -0.00614 0.00289 1.03595 D65 -0.64311 0.00155 0.04618 0.07880 0.12503 -0.51808 D66 1.41729 0.00160 0.05267 0.08713 0.13909 1.55638 D67 -2.68213 0.00287 0.04791 0.09563 0.14436 -2.53777 D68 -0.48723 0.00194 0.02997 0.08060 0.11201 -0.37522 D69 -2.51042 0.00171 0.02065 0.07175 0.09169 -2.41873 D70 1.65520 0.00026 0.01820 0.06277 0.08111 1.73631 D71 0.70621 -0.00120 -0.05341 -0.09232 -0.14642 0.55978 D72 -1.33068 -0.00217 -0.05670 -0.10910 -0.16536 -1.49603 D73 2.73923 -0.00246 -0.05487 -0.10685 -0.16304 2.57619 D74 0.02649 -0.00019 0.00154 -0.00138 0.00032 0.02681 D75 -2.08590 0.00032 0.00890 0.01102 0.02002 -2.06588 D76 2.13663 0.00024 0.00631 0.01072 0.01712 2.15374 D77 2.13617 -0.00054 -0.00532 -0.00914 -0.01434 2.12183 D78 0.02379 -0.00003 0.00205 0.00327 0.00536 0.02915 D79 -2.03687 -0.00011 -0.00055 0.00296 0.00245 -2.03441 D80 -2.09190 -0.00024 -0.00210 -0.00746 -0.00943 -2.10133 D81 2.07891 0.00027 0.00526 0.00495 0.01027 2.08917 D82 0.01825 0.00019 0.00267 0.00464 0.00736 0.02561 Item Value Threshold Converged? Maximum Force 0.010541 0.000450 NO RMS Force 0.001696 0.000300 NO Maximum Displacement 0.219928 0.001800 NO RMS Displacement 0.037566 0.001200 NO Predicted change in Energy=-3.369637D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.921966 0.878832 0.043024 2 6 0 0.831322 0.441563 -0.970941 3 6 0 1.660173 -1.239836 1.153545 4 6 0 1.634417 0.090774 1.307776 5 6 0 1.982160 -1.712387 -0.253944 6 1 0 1.996899 -2.817500 -0.334440 7 1 0 1.890123 1.975395 0.193856 8 1 0 1.452577 0.621332 2.227277 9 1 0 1.503346 -1.974029 1.926118 10 8 0 1.131266 1.000006 -2.267511 11 8 0 1.299090 -1.273804 -2.546089 12 6 0 0.894356 -1.106922 -1.184399 13 6 0 3.355840 -1.100738 -0.645733 14 1 0 3.584161 -1.370619 -1.695127 15 1 0 4.156605 -1.532502 -0.021429 16 6 0 3.310097 0.436014 -0.490782 17 1 0 3.486117 0.922135 -1.469534 18 1 0 4.105404 0.782239 0.192132 19 6 0 0.981684 -0.057603 -3.239355 20 1 0 -0.061772 -0.074525 -3.591277 21 1 0 1.728922 0.095252 -4.021510 22 1 0 -0.082190 -1.611100 -1.083573 23 1 0 -0.170163 0.813788 -0.691426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552041 0.000000 3 C 2.406356 2.833291 0.000000 4 C 1.517669 2.441427 1.339766 0.000000 5 C 2.608875 2.545195 1.519212 2.410661 0.000000 6 H 3.716310 3.519260 2.194654 3.359512 1.108138 7 H 1.107346 2.197828 3.363271 2.204087 3.716010 8 H 2.248910 3.262954 2.158690 1.077051 3.447196 9 H 3.443850 3.831403 1.077267 2.159384 2.247307 10 O 2.445089 1.443233 4.123137 3.723244 3.483612 11 O 3.424226 2.375370 3.717367 4.102047 2.431638 12 C 2.550641 1.564399 2.463762 2.862359 1.554237 13 C 2.539503 2.976179 2.476295 2.863424 1.553902 14 H 3.293036 3.374399 3.440023 3.867117 2.181792 15 H 3.288205 3.981961 2.774597 3.280738 2.194227 16 C 1.551755 2.524857 2.869587 2.482319 2.536756 17 H 2.176298 2.743625 3.858592 3.439971 3.268065 18 H 2.190653 3.491190 3.315457 2.797957 3.306101 19 C 3.540487 2.327548 4.599520 4.596137 3.556956 20 H 4.248794 2.816049 5.180384 5.187013 4.242410 21 H 4.143875 3.198686 5.344940 5.330126 4.186436 22 H 3.389044 2.249581 2.859783 3.400244 2.227125 23 H 2.218254 1.104379 3.312314 2.788560 3.347454 6 7 8 9 10 6 H 0.000000 7 H 4.823104 0.000000 8 H 4.322527 2.481881 0.000000 9 H 2.462755 4.329928 2.613269 0.000000 10 O 4.365711 2.754192 4.522141 5.154596 0.000000 11 O 2.785915 4.291144 5.138104 4.531298 2.296951 12 C 2.205472 3.520201 3.864971 3.286040 2.380841 13 C 2.211537 3.509392 3.852548 3.287673 3.462949 14 H 2.542505 4.199265 4.888432 4.219870 3.458927 15 H 2.532494 4.181941 4.124008 3.320793 4.539951 16 C 3.512019 2.203350 3.297358 3.861873 2.867430 17 H 4.182233 2.534447 4.229915 4.883605 2.487600 18 H 4.204901 2.516166 3.347416 4.168264 3.865586 19 C 4.133548 4.092100 5.528721 5.534160 1.444089 20 H 4.729590 4.726447 6.052524 6.041470 2.080941 21 H 4.706423 4.618467 6.276980 6.301356 2.062107 22 H 2.517779 4.287748 4.277965 3.421094 3.113208 23 H 4.243801 2.525437 3.345019 4.174218 2.052423 11 12 13 14 15 11 O 0.000000 12 C 1.430335 0.000000 13 C 2.805624 2.519743 0.000000 14 H 2.440298 2.750533 1.107336 0.000000 15 H 3.821809 3.489397 1.103359 1.776278 0.000000 16 C 3.345431 2.949162 1.545221 2.188487 2.193609 17 H 3.280885 3.303876 2.188066 2.305911 2.927764 18 H 4.427252 3.971724 2.193049 2.910023 2.325135 19 C 1.435447 2.309012 3.667645 3.298717 4.755050 20 H 2.093475 2.788025 4.627031 4.309068 5.715262 21 H 2.058140 3.192323 3.933589 3.317039 4.954178 22 H 2.039769 1.103632 3.503174 3.724776 4.370551 23 H 3.155396 2.250633 4.012505 4.458026 4.967383 16 17 18 19 20 16 C 0.000000 17 H 1.106911 0.000000 18 H 1.103973 1.778825 0.000000 19 C 3.635906 3.219369 4.715725 0.000000 20 H 4.609036 4.252369 5.693293 1.101334 0.000000 21 H 3.883590 3.206876 4.886144 1.092473 1.849462 22 H 4.006205 4.393069 4.989131 2.862267 2.941098 23 H 3.506448 3.739729 4.366021 2.928825 3.034796 21 22 23 21 H 0.000000 22 H 3.850096 0.000000 23 H 3.900293 2.457967 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 -0.794427 1.307917 0.024451 2 6 0 0.457863 0.807417 -0.743729 3 6 0 -1.997490 -0.605156 -0.802193 4 6 0 -1.982330 0.732266 -0.724435 5 6 0 -0.830335 -1.296790 -0.118528 6 1 0 -0.885574 -2.400244 -0.204021 7 1 0 -0.800864 2.414256 0.071207 8 1 0 -2.728587 1.401071 -1.119202 9 1 0 -2.758015 -1.207662 -1.270265 10 8 0 1.645506 1.150967 0.000851 11 8 0 1.594176 -1.145383 -0.010414 12 6 0 0.461618 -0.756216 -0.792539 13 6 0 -0.830751 -0.846352 1.368655 14 1 0 0.052626 -1.279812 1.876543 15 1 0 -1.723169 -1.239249 1.885011 16 6 0 -0.786333 0.696062 1.450464 17 1 0 0.133668 1.022689 1.972157 18 1 0 -1.643260 1.079919 2.031056 19 6 0 2.486666 -0.022218 0.039306 20 1 0 3.149130 -0.015900 -0.840488 21 1 0 3.001174 -0.036587 1.002930 22 1 0 0.621146 -1.170454 -1.802965 23 1 0 0.557392 1.285722 -1.734169 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0322717 1.1640853 1.0566227 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 388.4765150015 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:\computaional year 3\exercise 2\EXO\exodioxole.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999812 0.018649 0.004787 -0.002424 Ang= 2.22 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) = -0.110635961504 A.U. after 12 cycles NFock= 11 Conv=0.46D-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 -0.000476205 0.000070904 -0.000279543 2 6 -0.000121539 -0.000573372 0.003140274 3 6 0.000381883 -0.002059357 -0.001440935 4 6 0.000938348 0.001993011 0.000003826 5 6 0.000612641 -0.000116536 0.000480260 6 1 0.000581801 0.000839393 -0.001009698 7 1 0.000372648 -0.000169812 0.000205394 8 1 -0.000281459 0.000438608 0.000486300 9 1 -0.000307062 -0.000339837 0.000419821 10 8 -0.000898899 0.000762888 -0.005095962 11 8 0.001158000 -0.002705197 -0.013225285 12 6 -0.001029826 -0.000313580 0.014198695 13 6 -0.000770303 -0.000018506 -0.000024169 14 1 -0.000454321 -0.000096469 0.000274522 15 1 -0.001047837 -0.000050958 -0.000133671 16 6 -0.000043230 -0.000485485 0.000478209 17 1 -0.000108231 0.000138666 0.000075859 18 1 -0.000988009 -0.000055335 -0.000494888 19 6 0.001040481 0.004320791 -0.000524581 20 1 0.000386557 -0.001062166 0.000346542 21 1 0.002461393 -0.000106291 -0.000525491 22 1 -0.001012969 -0.000150421 0.002296427 23 1 -0.000393861 -0.000260939 0.000348097 ------------------------------------------------------------------- Cartesian Forces: Max 0.014198695 RMS 0.002630569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013686954 RMS 0.001361864 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= -2.89D-03 DEPred=-3.37D-03 R= 8.56D-01 TightC=F SS= 1.41D+00 RLast= 5.35D-01 DXNew= 2.4000D+00 1.6063D+00 Trust test= 8.56D-01 RLast= 5.35D-01 DXMaxT set to 1.61D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00311 0.00505 0.01005 0.01211 0.01641 Eigenvalues --- 0.01903 0.01907 0.02484 0.03058 0.03565 Eigenvalues --- 0.03840 0.04272 0.04513 0.04904 0.05023 Eigenvalues --- 0.05132 0.05178 0.05726 0.06476 0.06692 Eigenvalues --- 0.07663 0.07751 0.07852 0.07892 0.08266 Eigenvalues --- 0.08659 0.08715 0.09411 0.10099 0.10726 Eigenvalues --- 0.11294 0.11501 0.11799 0.15791 0.15998 Eigenvalues --- 0.16014 0.17706 0.19136 0.21121 0.22566 Eigenvalues --- 0.23834 0.25531 0.25566 0.27093 0.28046 Eigenvalues --- 0.28808 0.30432 0.31416 0.32906 0.32965 Eigenvalues --- 0.33195 0.33245 0.33377 0.33620 0.33838 Eigenvalues --- 0.34045 0.36214 0.36256 0.36685 0.37212 Eigenvalues --- 0.37845 0.44519 0.51796 RFO step: Lambda=-1.93519243D-03 EMin= 3.11237674D-03 Quartic linear search produced a step of -0.04889. Iteration 1 RMS(Cart)= 0.03122539 RMS(Int)= 0.00089292 Iteration 2 RMS(Cart)= 0.00117863 RMS(Int)= 0.00023212 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00023212 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93293 -0.00032 0.00013 -0.00314 -0.00300 2.92993 R2 2.86798 -0.00003 0.00042 -0.00315 -0.00266 2.86532 R3 2.09258 -0.00015 -0.00012 0.00019 0.00007 2.09265 R4 2.93239 -0.00099 -0.00055 -0.00111 -0.00168 2.93071 R5 2.72731 0.00589 0.00205 0.00090 0.00305 2.73036 R6 2.95629 0.00004 -0.00042 -0.00629 -0.00691 2.94938 R7 2.08697 0.00036 -0.00055 0.00135 0.00080 2.08777 R8 2.53179 0.00250 0.00032 0.00325 0.00370 2.53549 R9 2.87089 -0.00057 0.00069 -0.00892 -0.00820 2.86270 R10 2.03574 0.00058 0.00012 0.00091 0.00102 2.03676 R11 2.03533 0.00068 0.00009 0.00144 0.00154 2.03687 R12 2.09408 -0.00076 0.00001 -0.00299 -0.00298 2.09110 R13 2.93708 -0.00172 -0.00107 -0.00348 -0.00462 2.93247 R14 2.93645 -0.00209 -0.00081 -0.00309 -0.00392 2.93253 R15 2.72893 -0.00053 0.00090 -0.01127 -0.01013 2.71880 R16 2.70294 0.01369 0.00508 0.04846 0.05338 2.75632 R17 2.71260 0.00165 0.00004 -0.00158 -0.00157 2.71103 R18 2.08556 0.00117 -0.00110 0.00603 0.00492 2.09048 R19 2.09256 -0.00033 -0.00018 0.00003 -0.00015 2.09241 R20 2.08505 -0.00082 -0.00004 -0.00229 -0.00232 2.08272 R21 2.92004 -0.00006 0.00002 -0.00259 -0.00263 2.91742 R22 2.09176 -0.00002 -0.00021 0.00115 0.00094 2.09269 R23 2.08621 -0.00104 -0.00003 -0.00293 -0.00297 2.08324 R24 2.08122 -0.00046 0.00049 -0.00542 -0.00493 2.07629 R25 2.06447 0.00204 0.00013 0.00435 0.00448 2.06895 A1 1.83900 0.00047 0.00033 0.00701 0.00718 1.84618 A2 1.92599 0.00029 -0.00045 0.00766 0.00726 1.93326 A3 1.90020 -0.00069 0.00016 -0.00839 -0.00819 1.89202 A4 1.97712 -0.00012 0.00004 -0.00207 -0.00202 1.97510 A5 1.88387 -0.00020 -0.00042 -0.00083 -0.00120 1.88267 A6 1.93389 0.00021 0.00034 -0.00342 -0.00312 1.93077 A7 1.90907 -0.00019 -0.00165 -0.00435 -0.00563 1.90344 A8 1.91739 -0.00054 -0.00045 0.00020 -0.00050 1.91689 A9 1.95728 0.00032 -0.00042 0.00686 0.00638 1.96366 A10 1.82559 0.00037 0.00026 0.01069 0.01056 1.83615 A11 1.86025 0.00032 0.00073 -0.00100 -0.00013 1.86012 A12 1.98744 -0.00025 0.00142 -0.01213 -0.01043 1.97701 A13 2.00386 -0.00024 -0.00006 -0.00147 -0.00161 2.00225 A14 2.20374 0.00005 -0.00006 0.00136 0.00132 2.20506 A15 2.07520 0.00020 0.00012 0.00035 0.00049 2.07569 A16 1.99998 -0.00028 -0.00030 0.00189 0.00155 2.00153 A17 2.08019 0.00003 0.00026 -0.00271 -0.00243 2.07776 A18 2.20280 0.00026 0.00004 0.00085 0.00091 2.20371 A19 1.96094 0.00033 -0.00030 0.00963 0.00938 1.97032 A20 1.85993 0.00002 0.00031 -0.00597 -0.00580 1.85413 A21 1.87393 0.00021 -0.00028 0.00267 0.00245 1.87639 A22 1.93298 0.00022 -0.00026 0.00011 -0.00003 1.93294 A23 1.94172 -0.00016 0.00060 -0.00789 -0.00736 1.93436 A24 1.89067 -0.00066 -0.00007 0.00142 0.00132 1.89198 A25 1.87515 0.00225 -0.00079 0.01427 0.01260 1.88776 A26 1.87377 -0.00008 -0.00127 0.00899 0.00584 1.87961 A27 1.90934 0.00110 0.00065 0.00360 0.00420 1.91354 A28 1.83049 -0.00178 -0.00163 0.00036 -0.00185 1.82864 A29 1.98676 -0.00038 0.00249 -0.01741 -0.01471 1.97205 A30 1.90332 -0.00002 -0.00215 0.00220 0.00048 1.90380 A31 1.96779 -0.00042 0.00106 -0.00593 -0.00483 1.96296 A32 1.85882 0.00142 -0.00113 0.01883 0.01776 1.87658 A33 1.90210 -0.00023 0.00050 -0.00465 -0.00414 1.89797 A34 1.92291 -0.00069 -0.00033 -0.00545 -0.00579 1.91713 A35 1.91773 0.00051 -0.00013 0.00297 0.00282 1.92055 A36 1.86628 0.00023 -0.00036 0.00482 0.00444 1.87072 A37 1.92146 -0.00017 0.00028 0.00138 0.00160 1.92306 A38 1.93255 0.00033 0.00005 0.00082 0.00095 1.93350 A39 1.92280 0.00022 0.00025 -0.00163 -0.00142 1.92138 A40 1.89769 -0.00023 0.00051 -0.00471 -0.00420 1.89349 A41 1.92000 -0.00024 -0.00072 0.00209 0.00139 1.92138 A42 1.92132 0.00002 0.00026 -0.00018 0.00004 1.92136 A43 1.93115 0.00017 -0.00012 0.00311 0.00304 1.93419 A44 1.86992 0.00004 -0.00019 0.00127 0.00107 1.87099 A45 1.84687 0.00024 -0.00172 0.02552 0.02308 1.86996 A46 1.90121 0.00005 -0.00006 0.00040 0.00060 1.90181 A47 1.88441 0.00054 0.00099 -0.00655 -0.00533 1.87909 A48 1.92923 -0.00126 0.00022 -0.01678 -0.01669 1.91254 A49 1.88923 -0.00048 0.00118 -0.01391 -0.01229 1.87694 A50 2.00580 0.00090 -0.00070 0.01291 0.01212 2.01792 D1 -3.00411 0.00038 0.00034 0.01737 0.01806 -2.98605 D2 -1.00961 0.00042 -0.00048 0.02786 0.02729 -0.98232 D3 1.21918 -0.00009 0.00073 0.01721 0.01796 1.23714 D4 1.13888 0.00007 0.00034 0.01123 0.01185 1.15073 D5 3.13339 0.00011 -0.00047 0.02172 0.02108 -3.12872 D6 -0.92102 -0.00040 0.00074 0.01107 0.01176 -0.90926 D7 -0.98715 0.00007 0.00010 0.01606 0.01646 -0.97069 D8 1.00735 0.00011 -0.00072 0.02655 0.02569 1.03304 D9 -3.04705 -0.00040 0.00049 0.01590 0.01637 -3.03068 D10 1.02947 -0.00039 -0.00017 -0.00270 -0.00290 1.02657 D11 -2.13289 -0.00027 0.00008 -0.00110 -0.00103 -2.13393 D12 3.13649 0.00021 -0.00049 0.01020 0.00969 -3.13700 D13 -0.02588 0.00033 -0.00024 0.01180 0.01156 -0.01432 D14 -0.99868 0.00026 -0.00033 0.00386 0.00352 -0.99516 D15 2.12214 0.00038 -0.00007 0.00545 0.00539 2.12752 D16 -1.05715 0.00005 0.00027 0.00126 0.00167 -1.05548 D17 1.04977 0.00006 0.00107 -0.00292 -0.00176 1.04801 D18 3.09250 -0.00016 0.00073 -0.00295 -0.00213 3.09037 D19 0.93067 0.00015 0.00051 0.00480 0.00533 0.93599 D20 3.03759 0.00017 0.00132 0.00062 0.00190 3.03948 D21 -1.20287 -0.00005 0.00098 0.00059 0.00153 -1.20135 D22 3.10481 0.00001 0.00050 -0.00061 -0.00005 3.10476 D23 -1.07145 0.00002 0.00130 -0.00478 -0.00348 -1.07494 D24 0.97127 -0.00020 0.00096 -0.00482 -0.00385 0.96742 D25 2.32977 -0.00109 0.00138 -0.01776 -0.01640 2.31336 D26 0.27675 -0.00057 0.00253 -0.02161 -0.01873 0.25802 D27 -1.83379 -0.00062 0.00037 -0.01257 -0.01200 -1.84578 D28 0.05088 -0.00045 0.00060 -0.03491 -0.03433 0.01655 D29 -1.98851 0.00000 0.00363 -0.03937 -0.03591 -2.02442 D30 2.26976 -0.00041 0.00481 -0.05341 -0.04864 2.22111 D31 2.09819 -0.00073 -0.00139 -0.03410 -0.03542 2.06277 D32 0.05880 -0.00028 0.00164 -0.03856 -0.03699 0.02181 D33 -1.96612 -0.00069 0.00282 -0.05260 -0.04972 -2.01584 D34 -2.16104 -0.00025 0.00042 -0.03482 -0.03438 -2.19542 D35 2.08276 0.00020 0.00346 -0.03927 -0.03595 2.04680 D36 0.05783 -0.00021 0.00463 -0.05331 -0.04868 0.00915 D37 0.00764 0.00018 0.00017 -0.00620 -0.00603 0.00161 D38 -3.11148 0.00006 -0.00011 -0.00788 -0.00801 -3.11948 D39 3.11859 0.00017 0.00034 0.00304 0.00340 3.12199 D40 -0.00053 0.00005 0.00006 0.00136 0.00143 0.00090 D41 3.13745 -0.00017 0.00066 -0.00113 -0.00046 3.13699 D42 -1.02572 0.00032 0.00035 0.00083 0.00125 -1.02447 D43 0.99709 -0.00033 0.00029 0.00082 0.00109 0.99818 D44 0.02408 -0.00016 0.00050 -0.00966 -0.00916 0.01492 D45 2.14409 0.00033 0.00020 -0.00771 -0.00745 2.13665 D46 -2.11629 -0.00032 0.00014 -0.00772 -0.00761 -2.12389 D47 0.93408 0.00038 -0.00062 0.02540 0.02489 0.95897 D48 2.92691 -0.00116 -0.00334 0.02895 0.02521 2.95211 D49 -1.29546 0.00033 -0.00551 0.05022 0.04471 -1.25075 D50 3.07179 0.00093 -0.00095 0.03343 0.03263 3.10442 D51 -1.21857 -0.00061 -0.00367 0.03698 0.03295 -1.18562 D52 0.84224 0.00088 -0.00584 0.05825 0.05245 0.89469 D53 -1.07747 0.00045 -0.00041 0.02464 0.02434 -1.05312 D54 0.91536 -0.00109 -0.00313 0.02818 0.02466 0.94002 D55 2.97618 0.00040 -0.00531 0.04945 0.04416 3.02034 D56 -3.07318 0.00002 -0.00090 0.00652 0.00567 -3.06750 D57 1.16744 0.00027 -0.00057 0.00655 0.00602 1.17345 D58 -0.96643 -0.00003 -0.00032 0.00714 0.00678 -0.95964 D59 1.05779 -0.00044 -0.00071 -0.00227 -0.00299 1.05480 D60 -0.98478 -0.00019 -0.00038 -0.00225 -0.00265 -0.98743 D61 -3.11864 -0.00048 -0.00013 -0.00166 -0.00188 -3.12053 D62 -1.07079 -0.00018 -0.00072 0.00164 0.00082 -1.06997 D63 -3.11337 0.00007 -0.00039 0.00166 0.00116 -3.11220 D64 1.03595 -0.00022 -0.00014 0.00225 0.00193 1.03788 D65 -0.51808 0.00088 -0.00611 0.07058 0.06509 -0.45299 D66 1.55638 -0.00045 -0.00680 0.06506 0.05847 1.61485 D67 -2.53777 0.00105 -0.00706 0.07701 0.07037 -2.46740 D68 -0.37522 0.00130 -0.00548 0.08669 0.08116 -0.29406 D69 -2.41873 0.00097 -0.00448 0.08128 0.07703 -2.34171 D70 1.73631 0.00065 -0.00397 0.07601 0.07192 1.80823 D71 0.55978 -0.00182 0.00716 -0.10105 -0.09394 0.46584 D72 -1.49603 -0.00136 0.00808 -0.10746 -0.09899 -1.59503 D73 2.57619 -0.00130 0.00797 -0.10238 -0.09451 2.48168 D74 0.02681 -0.00019 -0.00002 -0.01100 -0.01103 0.01578 D75 -2.06588 -0.00005 -0.00098 -0.00402 -0.00497 -2.07084 D76 2.15374 -0.00023 -0.00084 -0.00739 -0.00820 2.14554 D77 2.12183 -0.00026 0.00070 -0.01401 -0.01335 2.10848 D78 0.02915 -0.00013 -0.00026 -0.00703 -0.00729 0.02186 D79 -2.03441 -0.00030 -0.00012 -0.01040 -0.01053 -2.04494 D80 -2.10133 0.00012 0.00046 -0.00669 -0.00627 -2.10760 D81 2.08917 0.00026 -0.00050 0.00029 -0.00021 2.08897 D82 0.02561 0.00008 -0.00036 -0.00308 -0.00344 0.02217 Item Value Threshold Converged? Maximum Force 0.013687 0.000450 NO RMS Force 0.001362 0.000300 NO Maximum Displacement 0.178442 0.001800 NO RMS Displacement 0.031086 0.001200 NO Predicted change in Energy=-1.085230D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.911158 0.877943 0.047593 2 6 0 0.823144 0.438347 -0.965761 3 6 0 1.675675 -1.246449 1.156499 4 6 0 1.641148 0.085791 1.311966 5 6 0 1.980089 -1.712148 -0.252508 6 1 0 2.005739 -2.814505 -0.345389 7 1 0 1.881162 1.973633 0.205250 8 1 0 1.461602 0.615725 2.233230 9 1 0 1.528374 -1.983637 1.928852 10 8 0 1.136281 0.990883 -2.263537 11 8 0 1.243026 -1.300020 -2.555146 12 6 0 0.872551 -1.109813 -1.157282 13 6 0 3.341246 -1.091740 -0.665443 14 1 0 3.547429 -1.356381 -1.720653 15 1 0 4.150599 -1.526421 -0.056601 16 6 0 3.295141 0.442541 -0.500313 17 1 0 3.456336 0.935382 -1.478818 18 1 0 4.095348 0.788241 0.174560 19 6 0 1.015656 -0.059627 -3.239146 20 1 0 -0.002395 -0.048153 -3.652224 21 1 0 1.823349 0.068665 -3.967055 22 1 0 -0.109361 -1.595699 -1.003916 23 1 0 -0.180898 0.813209 -0.697497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550453 0.000000 3 C 2.407938 2.840657 0.000000 4 C 1.516262 2.445703 1.341724 0.000000 5 C 2.608330 2.543990 1.514875 2.407290 0.000000 6 H 3.714506 3.516311 2.196227 3.360278 1.106560 7 H 1.107381 2.201766 3.363930 2.201448 3.715415 8 H 2.246747 3.266900 2.161681 1.077866 3.444810 9 H 3.445910 3.839549 1.077809 2.162359 2.244121 10 O 2.440187 1.444844 4.122287 3.722675 3.473130 11 O 3.458927 2.392565 3.737160 4.127170 2.452602 12 C 2.545899 1.560744 2.453010 2.849104 1.551794 13 C 2.536380 2.961790 2.473366 2.861304 1.551828 14 H 3.285769 3.348528 3.434174 3.861417 2.176827 15 H 3.287387 3.969741 2.770423 3.281698 2.187233 16 C 1.550865 2.515438 2.867121 2.479378 2.536426 17 H 2.172741 2.728364 3.856947 3.435868 3.269948 18 H 2.189715 3.482826 3.310435 2.794678 3.302825 19 C 3.533215 2.335234 4.600638 4.596195 3.546966 20 H 4.267082 2.852242 5.232175 5.230904 4.272844 21 H 4.096345 3.185097 5.291705 5.282192 4.122345 22 H 3.362599 2.237937 2.824133 3.354847 2.223506 23 H 2.221722 1.104802 3.335619 2.808368 3.353403 6 7 8 9 10 6 H 0.000000 7 H 4.821306 0.000000 8 H 4.325718 2.476419 0.000000 9 H 2.467871 4.330733 2.617974 0.000000 10 O 4.349280 2.759630 4.524102 5.155350 0.000000 11 O 2.785395 4.329412 5.162016 4.544776 2.311854 12 C 2.202104 3.518725 3.849680 3.273819 2.388782 13 C 2.203164 3.505206 3.853675 3.288214 3.428279 14 H 2.528692 4.192200 4.886008 4.217691 3.408520 15 H 2.518528 4.179627 4.130717 3.320713 4.504831 16 C 3.506410 2.200318 3.296076 3.861172 2.840830 17 H 4.177385 2.528878 4.226163 4.883638 2.449800 18 H 4.197212 2.511716 3.347313 4.165357 3.839461 19 C 4.116242 4.092323 5.531896 5.538311 1.438727 20 H 4.756098 4.745051 6.101032 6.102275 2.074760 21 H 4.632753 4.586979 6.234876 6.249854 2.055364 22 H 2.528398 4.261971 4.223439 3.381390 3.135072 23 H 4.250373 2.532514 3.365408 4.200198 2.054023 11 12 13 14 15 11 O 0.000000 12 C 1.458580 0.000000 13 C 2.831410 2.517278 0.000000 14 H 2.451495 2.744659 1.107255 0.000000 15 H 3.840308 3.482909 1.102129 1.778145 0.000000 16 C 3.386744 2.951331 1.543831 2.188379 2.192145 17 H 3.324793 3.310914 2.187247 2.306287 2.926632 18 H 4.466304 3.970243 2.192853 2.914010 2.326832 19 C 1.434618 2.336135 3.619057 3.224479 4.701908 20 H 2.078900 2.849104 4.603246 4.247785 5.688685 21 H 2.050259 3.191810 3.814602 3.170099 4.822037 22 H 2.079109 1.106236 3.503603 3.734046 4.364570 23 H 3.153436 2.240351 4.004417 4.433327 4.964522 16 17 18 19 20 16 C 0.000000 17 H 1.107406 0.000000 18 H 1.102403 1.778665 0.000000 19 C 3.598532 3.169497 4.675123 0.000000 20 H 4.587927 4.201649 5.668803 1.098724 0.000000 21 H 3.784740 3.099866 4.778363 1.094842 1.856369 22 H 3.999834 4.398420 4.975093 2.936228 3.069182 23 H 3.501303 3.722211 4.364331 2.941694 3.082892 21 22 23 21 H 0.000000 22 H 3.909689 0.000000 23 H 3.906579 2.429372 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 -0.804281 1.306354 -0.014993 2 6 0 0.445102 0.789118 -0.773554 3 6 0 -2.007312 -0.644274 -0.753865 4 6 0 -1.998356 0.697077 -0.723523 5 6 0 -0.824287 -1.301256 -0.072930 6 1 0 -0.864512 -2.406403 -0.111741 7 1 0 -0.824519 2.413457 -0.000667 8 1 0 -2.753479 1.349081 -1.131537 9 1 0 -2.769780 -1.268167 -1.190983 10 8 0 1.631121 1.154772 -0.033803 11 8 0 1.623758 -1.157070 -0.033626 12 6 0 0.442026 -0.771452 -0.796688 13 6 0 -0.794276 -0.801386 1.395879 14 1 0 0.107673 -1.209085 1.892148 15 1 0 -1.669691 -1.189872 1.941238 16 6 0 -0.768850 0.741879 1.429063 17 1 0 0.157172 1.096476 1.922109 18 1 0 -1.618877 1.135378 2.010359 19 6 0 2.475085 -0.006395 0.062897 20 1 0 3.185304 -0.002449 -0.775415 21 1 0 2.922326 -0.009723 1.062219 22 1 0 0.552535 -1.188683 -1.815248 23 1 0 0.547708 1.240379 -1.776760 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0303274 1.1655727 1.0565566 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 388.4355529385 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:\computaional year 3\exercise 2\EXO\exodioxole.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999895 0.013542 -0.004311 -0.002857 Ang= 1.66 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) = -0.111574924661 A.U. after 12 cycles NFock= 11 Conv=0.98D-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 0.000280053 0.000664493 0.000281486 2 6 -0.000735708 -0.000714647 0.001307818 3 6 -0.000597414 0.000433108 0.001213756 4 6 0.000302862 -0.000109313 0.000898878 5 6 0.000294859 -0.000504272 -0.002286849 6 1 0.000082401 -0.000315961 -0.000511520 7 1 -0.000197946 -0.000071916 -0.000063898 8 1 -0.000067827 -0.000026406 0.000303331 9 1 -0.000074859 0.000051328 0.000496199 10 8 -0.000780392 0.001000006 -0.001843770 11 8 -0.003794419 -0.000860415 0.006755064 12 6 0.001338125 -0.000248738 -0.001476264 13 6 0.000152734 -0.000142514 -0.000444321 14 1 0.000046397 -0.000025897 0.000155687 15 1 -0.000005811 -0.000147810 -0.000070159 16 6 0.000345461 -0.000130683 -0.000436972 17 1 0.000365257 0.000137663 0.000080919 18 1 -0.000390782 0.000044490 -0.000063922 19 6 0.001443452 0.000841027 -0.000924114 20 1 -0.000753101 -0.000151364 -0.000740550 21 1 0.001322937 0.000351511 -0.001055130 22 1 0.001517750 -0.000679456 -0.001859418 23 1 -0.000094030 0.000605766 0.000283749 ------------------------------------------------------------------- Cartesian Forces: Max 0.006755064 RMS 0.001190718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005136741 RMS 0.000657933 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -9.39D-04 DEPred=-1.09D-03 R= 8.65D-01 TightC=F SS= 1.41D+00 RLast= 3.09D-01 DXNew= 2.7015D+00 9.2650D-01 Trust test= 8.65D-01 RLast= 3.09D-01 DXMaxT set to 1.61D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00311 0.00516 0.00766 0.01211 0.01641 Eigenvalues --- 0.01907 0.01908 0.02526 0.03058 0.03557 Eigenvalues --- 0.03868 0.04289 0.04516 0.04904 0.05032 Eigenvalues --- 0.05093 0.05158 0.05712 0.06486 0.06655 Eigenvalues --- 0.07665 0.07742 0.07856 0.07870 0.08133 Eigenvalues --- 0.08654 0.08760 0.09396 0.10072 0.10877 Eigenvalues --- 0.11393 0.11545 0.11895 0.15735 0.16002 Eigenvalues --- 0.16027 0.19029 0.19842 0.22750 0.23708 Eigenvalues --- 0.24055 0.25562 0.25601 0.27061 0.28065 Eigenvalues --- 0.30408 0.31007 0.31912 0.32926 0.33009 Eigenvalues --- 0.33183 0.33271 0.33374 0.33640 0.33757 Eigenvalues --- 0.34223 0.36215 0.36251 0.37005 0.37647 Eigenvalues --- 0.38306 0.43208 0.51614 RFO step: Lambda=-6.07371492D-04 EMin= 3.10704086D-03 Quartic linear search produced a step of -0.01438. Iteration 1 RMS(Cart)= 0.02245271 RMS(Int)= 0.00050619 Iteration 2 RMS(Cart)= 0.00066561 RMS(Int)= 0.00014366 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00014366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92993 0.00081 0.00004 0.00490 0.00491 2.93484 R2 2.86532 0.00101 0.00004 0.00163 0.00170 2.86702 R3 2.09265 -0.00007 0.00000 -0.00017 -0.00018 2.09247 R4 2.93071 0.00064 0.00002 0.00278 0.00280 2.93351 R5 2.73036 0.00250 -0.00004 0.01001 0.01006 2.74042 R6 2.94938 0.00067 0.00010 0.00052 0.00055 2.94992 R7 2.08777 0.00036 -0.00001 0.00151 0.00150 2.08927 R8 2.53549 0.00026 -0.00005 0.00121 0.00123 2.53672 R9 2.86270 0.00212 0.00012 0.00331 0.00345 2.86615 R10 2.03676 0.00033 -0.00001 0.00128 0.00126 2.03803 R11 2.03687 0.00026 -0.00002 0.00128 0.00126 2.03813 R12 2.09110 0.00036 0.00004 -0.00006 -0.00002 2.09108 R13 2.93247 -0.00060 0.00007 -0.00220 -0.00216 2.93031 R14 2.93253 0.00012 0.00006 0.00031 0.00038 2.93291 R15 2.71880 0.00049 0.00015 -0.00323 -0.00305 2.71575 R16 2.75632 -0.00514 -0.00077 -0.01471 -0.01558 2.74073 R17 2.71103 0.00187 0.00002 0.00326 0.00324 2.71428 R18 2.09048 -0.00131 -0.00007 -0.00145 -0.00152 2.08897 R19 2.09241 -0.00013 0.00000 -0.00026 -0.00025 2.09215 R20 2.08272 0.00002 0.00003 -0.00082 -0.00079 2.08193 R21 2.91742 0.00029 0.00004 0.00103 0.00107 2.91849 R22 2.09269 0.00004 -0.00001 0.00052 0.00051 2.09320 R23 2.08324 -0.00031 0.00004 -0.00203 -0.00199 2.08125 R24 2.07629 0.00097 0.00007 0.00101 0.00108 2.07737 R25 2.06895 0.00172 -0.00006 0.00656 0.00650 2.07545 A1 1.84618 0.00020 -0.00010 0.00524 0.00510 1.85128 A2 1.93326 0.00002 -0.00010 0.00064 0.00057 1.93383 A3 1.89202 -0.00026 0.00012 -0.00011 0.00000 1.89202 A4 1.97510 -0.00006 0.00003 -0.00168 -0.00163 1.97347 A5 1.88267 0.00002 0.00002 -0.00385 -0.00383 1.87884 A6 1.93077 0.00007 0.00004 -0.00011 -0.00008 1.93070 A7 1.90344 0.00018 0.00008 -0.00144 -0.00113 1.90231 A8 1.91689 -0.00028 0.00001 -0.00365 -0.00365 1.91324 A9 1.96366 -0.00009 -0.00009 -0.00054 -0.00062 1.96304 A10 1.83615 -0.00032 -0.00015 0.00195 0.00156 1.83772 A11 1.86012 0.00015 0.00000 0.00037 0.00036 1.86048 A12 1.97701 0.00037 0.00015 0.00346 0.00361 1.98062 A13 2.00225 -0.00006 0.00002 -0.00048 -0.00047 2.00177 A14 2.20506 -0.00036 -0.00002 -0.00193 -0.00194 2.20312 A15 2.07569 0.00041 -0.00001 0.00246 0.00246 2.07815 A16 2.00153 -0.00017 -0.00002 -0.00012 -0.00016 2.00138 A17 2.07776 0.00026 0.00003 0.00055 0.00059 2.07835 A18 2.20371 -0.00010 -0.00001 -0.00038 -0.00039 2.20332 A19 1.97032 0.00026 -0.00013 0.00676 0.00665 1.97697 A20 1.85413 -0.00013 0.00008 -0.00380 -0.00377 1.85036 A21 1.87639 -0.00002 -0.00004 0.00095 0.00092 1.87731 A22 1.93294 -0.00011 0.00000 -0.00248 -0.00245 1.93050 A23 1.93436 -0.00015 0.00011 -0.00397 -0.00388 1.93048 A24 1.89198 0.00016 -0.00002 0.00260 0.00258 1.89456 A25 1.88776 -0.00043 -0.00018 0.00716 0.00620 1.89396 A26 1.87961 0.00213 -0.00008 0.01885 0.01778 1.89739 A27 1.91354 0.00037 -0.00006 0.00390 0.00383 1.91737 A28 1.82864 0.00029 0.00003 0.00299 0.00272 1.83137 A29 1.97205 0.00044 0.00021 0.00960 0.00985 1.98190 A30 1.90380 -0.00043 -0.00001 -0.00627 -0.00611 1.89768 A31 1.96296 0.00003 0.00007 0.00050 0.00046 1.96341 A32 1.87658 -0.00075 -0.00026 -0.01155 -0.01174 1.86484 A33 1.89797 0.00006 0.00006 0.00034 0.00041 1.89838 A34 1.91713 -0.00008 0.00008 -0.00338 -0.00329 1.91383 A35 1.92055 -0.00005 -0.00004 0.00014 0.00010 1.92064 A36 1.87072 -0.00006 -0.00006 -0.00012 -0.00019 1.87053 A37 1.92306 -0.00001 -0.00002 0.00150 0.00145 1.92451 A38 1.93350 0.00015 -0.00001 0.00148 0.00148 1.93498 A39 1.92138 0.00021 0.00002 -0.00019 -0.00019 1.92120 A40 1.89349 0.00014 0.00006 0.00261 0.00267 1.89616 A41 1.92138 -0.00032 -0.00002 -0.00364 -0.00366 1.91773 A42 1.92136 -0.00017 0.00000 0.00183 0.00181 1.92318 A43 1.93419 0.00018 -0.00004 0.00098 0.00095 1.93514 A44 1.87099 -0.00006 -0.00002 -0.00157 -0.00159 1.86940 A45 1.86996 -0.00126 -0.00033 0.00728 0.00619 1.87614 A46 1.90181 0.00041 -0.00001 -0.00077 -0.00068 1.90113 A47 1.87909 0.00030 0.00008 0.00079 0.00111 1.88020 A48 1.91254 -0.00027 0.00024 -0.01051 -0.00998 1.90256 A49 1.87694 0.00087 0.00018 0.00053 0.00074 1.87768 A50 2.01792 -0.00016 -0.00017 0.00337 0.00318 2.02110 D1 -2.98605 0.00039 -0.00026 0.01303 0.01290 -2.97315 D2 -0.98232 -0.00005 -0.00039 0.01257 0.01215 -0.97016 D3 1.23714 0.00015 -0.00026 0.01384 0.01357 1.25071 D4 1.15073 0.00033 -0.00017 0.01137 0.01131 1.16204 D5 -3.12872 -0.00011 -0.00030 0.01090 0.01056 -3.11816 D6 -0.90926 0.00008 -0.00017 0.01218 0.01198 -0.89729 D7 -0.97069 0.00039 -0.00024 0.01117 0.01105 -0.95964 D8 1.03304 -0.00005 -0.00037 0.01071 0.01030 1.04334 D9 -3.03068 0.00015 -0.00024 0.01199 0.01171 -3.01897 D10 1.02657 -0.00014 0.00004 -0.00178 -0.00176 1.02481 D11 -2.13393 -0.00009 0.00001 0.00059 0.00058 -2.13335 D12 -3.13700 -0.00002 -0.00014 0.00156 0.00142 -3.13558 D13 -0.01432 0.00003 -0.00017 0.00392 0.00376 -0.01056 D14 -0.99516 0.00005 -0.00005 -0.00244 -0.00247 -0.99763 D15 2.12752 0.00010 -0.00008 -0.00007 -0.00013 2.12739 D16 -1.05548 0.00010 -0.00002 0.00550 0.00553 -1.04995 D17 1.04801 0.00010 0.00003 0.00925 0.00931 1.05732 D18 3.09037 -0.00006 0.00003 0.00682 0.00689 3.09726 D19 0.93599 0.00021 -0.00008 0.00961 0.00953 0.94552 D20 3.03948 0.00022 -0.00003 0.01336 0.01331 3.05279 D21 -1.20135 0.00005 -0.00002 0.01093 0.01089 -1.19046 D22 3.10476 0.00020 0.00000 0.00485 0.00487 3.10963 D23 -1.07494 0.00020 0.00005 0.00860 0.00865 -1.06629 D24 0.96742 0.00004 0.00006 0.00617 0.00623 0.97365 D25 2.31336 -0.00054 0.00024 -0.03187 -0.03184 2.28152 D26 0.25802 -0.00012 0.00027 -0.02795 -0.02787 0.23015 D27 -1.84578 -0.00046 0.00017 -0.03311 -0.03301 -1.87879 D28 0.01655 -0.00028 0.00049 -0.01748 -0.01702 -0.00047 D29 -2.02442 -0.00011 0.00052 -0.01364 -0.01318 -2.03760 D30 2.22111 0.00039 0.00070 -0.00650 -0.00577 2.21534 D31 2.06277 -0.00039 0.00051 -0.01990 -0.01928 2.04350 D32 0.02181 -0.00022 0.00053 -0.01606 -0.01545 0.00636 D33 -2.01584 0.00028 0.00072 -0.00891 -0.00804 -2.02388 D34 -2.19542 -0.00022 0.00049 -0.01649 -0.01602 -2.21144 D35 2.04680 -0.00005 0.00052 -0.01265 -0.01219 2.03462 D36 0.00915 0.00045 0.00070 -0.00550 -0.00478 0.00437 D37 0.00161 0.00010 0.00009 -0.00083 -0.00075 0.00086 D38 -3.11948 0.00005 0.00012 -0.00341 -0.00329 -3.12277 D39 3.12199 0.00003 -0.00005 0.00215 0.00210 3.12409 D40 0.00090 -0.00002 -0.00002 -0.00042 -0.00044 0.00046 D41 3.13699 -0.00004 0.00001 0.00044 0.00045 3.13744 D42 -1.02447 -0.00012 -0.00002 -0.00115 -0.00115 -1.02561 D43 0.99818 -0.00001 -0.00002 0.00043 0.00040 0.99858 D44 0.01492 0.00003 0.00013 -0.00226 -0.00213 0.01279 D45 2.13665 -0.00004 0.00011 -0.00384 -0.00372 2.13293 D46 -2.12389 0.00007 0.00011 -0.00226 -0.00217 -2.12606 D47 0.95897 0.00012 -0.00036 0.01233 0.01204 0.97101 D48 2.95211 0.00043 -0.00036 0.01456 0.01399 2.96610 D49 -1.25075 -0.00078 -0.00064 -0.00375 -0.00438 -1.25513 D50 3.10442 0.00028 -0.00047 0.01668 0.01631 3.12073 D51 -1.18562 0.00059 -0.00047 0.01892 0.01826 -1.16736 D52 0.89469 -0.00062 -0.00075 0.00061 -0.00011 0.89459 D53 -1.05312 0.00013 -0.00035 0.01190 0.01165 -1.04147 D54 0.94002 0.00044 -0.00035 0.01414 0.01360 0.95362 D55 3.02034 -0.00077 -0.00064 -0.00418 -0.00477 3.01557 D56 -3.06750 0.00005 -0.00008 0.00459 0.00453 -3.06297 D57 1.17345 0.00014 -0.00009 0.00645 0.00638 1.17983 D58 -0.95964 0.00004 -0.00010 0.00673 0.00663 -0.95302 D59 1.05480 -0.00017 0.00004 -0.00193 -0.00189 1.05291 D60 -0.98743 -0.00008 0.00004 -0.00008 -0.00004 -0.98747 D61 -3.12053 -0.00017 0.00003 0.00021 0.00021 -3.12032 D62 -1.06997 -0.00003 -0.00001 0.00194 0.00189 -1.06809 D63 -3.11220 0.00005 -0.00002 0.00379 0.00374 -3.10847 D64 1.03788 -0.00004 -0.00003 0.00408 0.00399 1.04187 D65 -0.45299 0.00122 -0.00094 0.06583 0.06465 -0.38834 D66 1.61485 0.00043 -0.00084 0.05700 0.05589 1.67074 D67 -2.46740 0.00069 -0.00101 0.06119 0.06012 -2.40729 D68 -0.29406 0.00040 -0.00117 0.05403 0.05299 -0.24107 D69 -2.34171 0.00002 -0.00111 0.05091 0.05004 -2.29167 D70 1.80823 0.00069 -0.00103 0.06103 0.06002 1.86825 D71 0.46584 -0.00056 0.00135 -0.07332 -0.07218 0.39366 D72 -1.59503 -0.00019 0.00142 -0.07086 -0.06946 -1.66449 D73 2.48168 -0.00041 0.00136 -0.06853 -0.06742 2.41427 D74 0.01578 0.00006 0.00016 -0.01093 -0.01078 0.00500 D75 -2.07084 -0.00013 0.00007 -0.01519 -0.01511 -2.08595 D76 2.14554 -0.00007 0.00012 -0.01501 -0.01488 2.13066 D77 2.10848 0.00010 0.00019 -0.00947 -0.00929 2.09919 D78 0.02186 -0.00010 0.00010 -0.01373 -0.01363 0.00824 D79 -2.04494 -0.00004 0.00015 -0.01354 -0.01340 -2.05834 D80 -2.10760 0.00010 0.00009 -0.00776 -0.00768 -2.11528 D81 2.08897 -0.00009 0.00000 -0.01202 -0.01201 2.07695 D82 0.02217 -0.00003 0.00005 -0.01183 -0.01178 0.01038 Item Value Threshold Converged? Maximum Force 0.005137 0.000450 NO RMS Force 0.000658 0.000300 NO Maximum Displacement 0.129857 0.001800 NO RMS Displacement 0.022529 0.001200 NO Predicted change in Energy=-3.235257D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.904101 0.879867 0.050883 2 6 0 0.809162 0.441471 -0.959509 3 6 0 1.686145 -1.248245 1.158826 4 6 0 1.649657 0.084234 1.317378 5 6 0 1.976057 -1.710228 -0.256412 6 1 0 2.004831 -2.811587 -0.359535 7 1 0 1.873929 1.974824 0.212885 8 1 0 1.476258 0.611815 2.241945 9 1 0 1.546997 -1.986285 1.932809 10 8 0 1.124867 0.989005 -2.264702 11 8 0 1.200613 -1.311139 -2.534938 12 6 0 0.853952 -1.108290 -1.141328 13 6 0 3.330936 -1.085893 -0.684542 14 1 0 3.523033 -1.343722 -1.743947 15 1 0 4.146590 -1.526687 -0.089415 16 6 0 3.286868 0.447597 -0.506686 17 1 0 3.448860 0.950197 -1.480387 18 1 0 4.086431 0.787307 0.170271 19 6 0 1.040534 -0.067415 -3.235352 20 1 0 0.045290 -0.044596 -3.701634 21 1 0 1.892067 0.039389 -3.920700 22 1 0 -0.122472 -1.600505 -0.979142 23 1 0 -0.192305 0.824650 -0.690108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553053 0.000000 3 C 2.409129 2.848083 0.000000 4 C 1.517163 2.453215 1.342374 0.000000 5 C 2.609253 2.546723 1.516699 2.409034 0.000000 6 H 3.715565 3.517382 2.202503 3.365110 1.106550 7 H 1.107288 2.204406 3.364260 2.201031 3.716219 8 H 2.248478 3.274650 2.162642 1.078533 3.447241 9 H 3.447317 3.847583 1.078478 2.162485 2.247885 10 O 2.445619 1.450170 4.128058 3.731664 3.470391 11 O 3.461484 2.388902 3.726069 4.121777 2.439727 12 C 2.544985 1.561033 2.450070 2.846137 1.550653 13 C 2.537897 2.961046 2.475824 2.864190 1.552027 14 H 3.284312 3.341759 3.436476 3.862681 2.177205 15 H 3.292407 3.971037 2.772982 3.287675 2.184671 16 C 1.552348 2.518752 2.865681 2.477843 2.537138 17 H 2.176239 2.738270 3.860798 3.437225 3.277977 18 H 2.187552 3.483747 3.298801 2.783529 3.297487 19 C 3.527383 2.343493 4.595647 4.595800 3.528190 20 H 4.288496 2.887735 5.269274 5.270776 4.286228 21 H 4.059560 3.178523 5.244235 5.243877 4.061432 22 H 3.364549 2.244547 2.822426 3.354518 2.222206 23 H 2.224194 1.105595 3.353211 2.823304 3.363851 6 7 8 9 10 6 H 0.000000 7 H 4.822295 0.000000 8 H 4.332063 2.476493 0.000000 9 H 2.479027 4.330751 2.617383 0.000000 10 O 4.341486 2.769723 4.536035 5.162329 0.000000 11 O 2.762334 4.336063 5.156776 4.531728 2.317203 12 C 2.199305 3.518500 3.846110 3.271315 2.394580 13 C 2.200500 3.506599 3.858286 3.292973 3.415970 14 H 2.525106 4.190642 4.888839 4.223285 3.385853 15 H 2.512183 4.185326 4.139941 3.325433 4.493483 16 C 3.505360 2.201500 3.295489 3.860319 2.838659 17 H 4.182410 2.529316 4.226277 4.887731 2.453079 18 H 4.191156 2.511409 3.337009 4.153080 3.839353 19 C 4.090315 4.093363 5.536423 5.536104 1.437114 20 H 4.760848 4.769217 6.148551 6.145911 2.073305 21 H 4.563188 4.564292 6.203125 6.203708 2.057352 22 H 2.525085 4.264917 4.222048 3.378670 3.148663 23 H 4.261327 2.531328 3.380286 4.219741 2.059442 11 12 13 14 15 11 O 0.000000 12 C 1.450334 0.000000 13 C 2.830720 2.518850 0.000000 14 H 2.453643 2.746374 1.107120 0.000000 15 H 3.834817 3.481816 1.101711 1.777576 0.000000 16 C 3.399914 2.956794 1.544399 2.189843 2.193407 17 H 3.358621 3.329547 2.189279 2.310202 2.925165 18 H 4.477676 3.970202 2.193253 2.919407 2.329298 19 C 1.436334 2.345884 3.576293 3.164814 4.655532 20 H 2.073665 2.888001 4.580679 4.197019 5.662631 21 H 2.054842 3.181157 3.716090 3.051443 4.713196 22 H 2.062713 1.105433 3.503946 3.733707 4.361416 23 H 3.147254 2.243772 4.007921 4.429012 4.971482 16 17 18 19 20 16 C 0.000000 17 H 1.107674 0.000000 18 H 1.101352 1.776993 0.000000 19 C 3.571676 3.148884 4.648258 0.000000 20 H 4.577966 4.184237 5.658139 1.099296 0.000000 21 H 3.710471 3.034519 4.702198 1.098280 1.861620 22 H 4.005188 4.417209 4.973696 2.965371 3.140217 23 H 3.504348 3.728054 4.364542 2.965457 3.143458 21 22 23 21 H 0.000000 22 H 3.924332 0.000000 23 H 3.924024 2.443315 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 -0.809291 1.305864 -0.035805 2 6 0 0.440781 0.783172 -0.794808 3 6 0 -2.011059 -0.664397 -0.726982 4 6 0 -2.009035 0.677957 -0.720006 5 6 0 -0.814399 -1.303352 -0.048662 6 1 0 -0.842003 -2.409447 -0.064314 7 1 0 -0.837504 2.412785 -0.039986 8 1 0 -2.772039 1.318871 -1.132664 9 1 0 -2.775872 -1.298472 -1.146654 10 8 0 1.631777 1.158306 -0.057382 11 8 0 1.621026 -1.158872 -0.058372 12 6 0 0.435249 -0.777837 -0.801482 13 6 0 -0.768244 -0.778663 1.411255 14 1 0 0.144598 -1.168871 1.901328 15 1 0 -1.631530 -1.169709 1.973027 16 6 0 -0.760909 0.765700 1.418728 17 1 0 0.160504 1.141272 1.905438 18 1 0 -1.614238 1.159439 1.992989 19 6 0 2.463211 -0.004711 0.088921 20 1 0 3.217030 -0.007061 -0.711205 21 1 0 2.855106 -0.008711 1.114894 22 1 0 0.535694 -1.215635 -1.811544 23 1 0 0.540011 1.227659 -1.802243 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0259652 1.1681735 1.0585097 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 388.4449046462 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:\computaional year 3\exercise 2\EXO\exodioxole.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.006857 -0.002119 -0.001334 Ang= 0.84 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) = -0.111985980809 A.U. after 12 cycles NFock= 11 Conv=0.80D-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 0.000252615 -0.000047196 -0.000408799 2 6 0.000739343 -0.000365109 0.000632106 3 6 -0.000260389 0.000574521 0.000663573 4 6 -0.000217790 -0.000690062 -0.000039620 5 6 0.000467978 0.000140301 0.000042932 6 1 -0.000100518 -0.000323885 0.000135043 7 1 -0.000262661 -0.000161983 -0.000239909 8 1 0.000096115 -0.000184713 -0.000089918 9 1 0.000096176 0.000173790 0.000023376 10 8 -0.001570006 -0.000393762 0.001820264 11 8 -0.001905025 -0.001150255 0.001174691 12 6 0.000531516 0.001664563 -0.001218614 13 6 -0.000325987 0.000367636 -0.000158768 14 1 0.000014238 0.000058958 0.000202872 15 1 0.000342801 -0.000000228 -0.000002995 16 6 -0.000528411 -0.000195682 -0.000709962 17 1 0.000064947 -0.000111531 0.000321255 18 1 0.000168295 0.000067312 0.000219955 19 6 0.001472125 0.000134446 -0.000325114 20 1 -0.000349354 0.000100040 -0.000835955 21 1 0.000021060 0.000097331 -0.000063826 22 1 0.000598194 -0.000165327 -0.000718867 23 1 0.000654742 0.000410835 -0.000423719 ------------------------------------------------------------------- Cartesian Forces: Max 0.001905025 RMS 0.000618134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001378872 RMS 0.000280985 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 Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -4.11D-04 DEPred=-3.24D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-01 DXNew= 2.7015D+00 6.3770D-01 Trust test= 1.27D+00 RLast= 2.13D-01 DXMaxT set to 1.61D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00284 0.00398 0.00535 0.01210 0.01642 Eigenvalues --- 0.01906 0.01909 0.02460 0.03082 0.03543 Eigenvalues --- 0.03954 0.04306 0.04492 0.04927 0.05035 Eigenvalues --- 0.05106 0.05166 0.05736 0.06500 0.06715 Eigenvalues --- 0.07686 0.07739 0.07862 0.07896 0.08250 Eigenvalues --- 0.08674 0.08755 0.09427 0.10114 0.10899 Eigenvalues --- 0.11434 0.11665 0.11967 0.15925 0.16000 Eigenvalues --- 0.16059 0.19009 0.19837 0.22846 0.23744 Eigenvalues --- 0.25389 0.25574 0.26909 0.27608 0.28305 Eigenvalues --- 0.30439 0.31813 0.32057 0.32933 0.33012 Eigenvalues --- 0.33206 0.33356 0.33408 0.33746 0.34005 Eigenvalues --- 0.34505 0.36214 0.36358 0.37343 0.37641 Eigenvalues --- 0.38488 0.43831 0.52612 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-4.49625970D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.56845 -0.56845 Iteration 1 RMS(Cart)= 0.03249845 RMS(Int)= 0.00123324 Iteration 2 RMS(Cart)= 0.00148070 RMS(Int)= 0.00044117 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00044117 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93484 -0.00075 0.00279 -0.00407 -0.00135 2.93350 R2 2.86702 0.00015 0.00097 -0.00159 -0.00051 2.86652 R3 2.09247 -0.00019 -0.00010 -0.00082 -0.00092 2.09155 R4 2.93351 -0.00029 0.00159 -0.00051 0.00106 2.93457 R5 2.74042 -0.00138 0.00572 -0.01137 -0.00545 2.73498 R6 2.94992 -0.00051 0.00031 -0.00570 -0.00553 2.94440 R7 2.08927 -0.00055 0.00085 -0.00153 -0.00068 2.08859 R8 2.53672 -0.00081 0.00070 -0.00201 -0.00106 2.53566 R9 2.86615 0.00044 0.00196 -0.00085 0.00121 2.86736 R10 2.03803 -0.00011 0.00072 -0.00028 0.00044 2.03846 R11 2.03813 -0.00018 0.00072 -0.00040 0.00032 2.03845 R12 2.09108 0.00031 -0.00001 0.00050 0.00049 2.09156 R13 2.93031 0.00061 -0.00123 0.00548 0.00418 2.93449 R14 2.93291 0.00003 0.00021 0.00053 0.00074 2.93364 R15 2.71575 0.00060 -0.00173 -0.00141 -0.00311 2.71264 R16 2.74073 -0.00090 -0.00886 0.00214 -0.00688 2.73385 R17 2.71428 0.00057 0.00184 0.00128 0.00296 2.71724 R18 2.08897 -0.00056 -0.00086 0.00017 -0.00069 2.08828 R19 2.09215 -0.00021 -0.00014 -0.00076 -0.00091 2.09125 R20 2.08193 0.00025 -0.00045 0.00050 0.00005 2.08199 R21 2.91849 -0.00044 0.00061 -0.00229 -0.00171 2.91678 R22 2.09320 -0.00032 0.00029 -0.00112 -0.00083 2.09237 R23 2.08125 0.00028 -0.00113 0.00044 -0.00069 2.08056 R24 2.07737 0.00067 0.00061 0.00127 0.00188 2.07925 R25 2.07545 0.00007 0.00369 0.00148 0.00517 2.08062 A1 1.85128 0.00000 0.00290 -0.00010 0.00264 1.85392 A2 1.93383 -0.00017 0.00032 -0.00263 -0.00224 1.93158 A3 1.89202 0.00001 0.00000 0.00127 0.00132 1.89334 A4 1.97347 0.00004 -0.00093 0.00059 -0.00024 1.97323 A5 1.87884 0.00010 -0.00218 0.00011 -0.00208 1.87676 A6 1.93070 0.00002 -0.00004 0.00083 0.00073 1.93143 A7 1.90231 -0.00002 -0.00064 -0.00131 -0.00141 1.90091 A8 1.91324 0.00035 -0.00208 0.00252 0.00046 1.91370 A9 1.96304 -0.00017 -0.00035 0.00035 -0.00008 1.96296 A10 1.83772 -0.00017 0.00089 0.00151 0.00167 1.83939 A11 1.86048 -0.00018 0.00020 -0.00938 -0.00904 1.85144 A12 1.98062 0.00018 0.00205 0.00573 0.00783 1.98845 A13 2.00177 -0.00013 -0.00027 -0.00096 -0.00127 2.00051 A14 2.20312 -0.00006 -0.00111 -0.00062 -0.00170 2.20141 A15 2.07815 0.00020 0.00140 0.00153 0.00295 2.08111 A16 2.00138 0.00011 -0.00009 0.00031 0.00020 2.00158 A17 2.07835 0.00006 0.00033 0.00030 0.00065 2.07900 A18 2.20332 -0.00017 -0.00022 -0.00066 -0.00087 2.20245 A19 1.97697 -0.00011 0.00378 -0.00026 0.00363 1.98060 A20 1.85036 0.00006 -0.00214 -0.00049 -0.00278 1.84758 A21 1.87731 0.00006 0.00052 0.00040 0.00093 1.87823 A22 1.93050 0.00005 -0.00139 0.00022 -0.00109 1.92941 A23 1.93048 0.00008 -0.00221 -0.00018 -0.00246 1.92802 A24 1.89456 -0.00015 0.00146 0.00032 0.00182 1.89639 A25 1.89396 0.00058 0.00353 0.01299 0.01401 1.90797 A26 1.89739 -0.00010 0.01011 0.00498 0.01177 1.90916 A27 1.91737 -0.00037 0.00218 -0.00234 -0.00013 1.91724 A28 1.83137 0.00055 0.00155 0.00672 0.00733 1.83870 A29 1.98190 0.00014 0.00560 0.00033 0.00604 1.98794 A30 1.89768 0.00010 -0.00348 0.00668 0.00382 1.90151 A31 1.96341 0.00012 0.00026 -0.00291 -0.00279 1.96063 A32 1.86484 -0.00050 -0.00667 -0.00751 -0.01402 1.85082 A33 1.89838 0.00004 0.00023 -0.00059 -0.00037 1.89801 A34 1.91383 0.00015 -0.00187 0.00192 0.00003 1.91387 A35 1.92064 -0.00007 0.00005 -0.00027 -0.00019 1.92045 A36 1.87053 -0.00006 -0.00011 -0.00053 -0.00063 1.86990 A37 1.92451 0.00002 0.00083 -0.00035 0.00041 1.92492 A38 1.93498 -0.00007 0.00084 -0.00017 0.00072 1.93570 A39 1.92120 0.00004 -0.00011 -0.00060 -0.00070 1.92050 A40 1.89616 0.00003 0.00152 0.00155 0.00306 1.89923 A41 1.91773 -0.00004 -0.00208 -0.00149 -0.00358 1.91415 A42 1.92318 0.00002 0.00103 0.00129 0.00227 1.92544 A43 1.93514 -0.00004 0.00054 -0.00033 0.00025 1.93539 A44 1.86940 -0.00001 -0.00090 -0.00037 -0.00127 1.86813 A45 1.87614 -0.00065 0.00352 0.00848 0.00953 1.88567 A46 1.90113 0.00011 -0.00039 0.00001 0.00022 1.90135 A47 1.88020 0.00027 0.00063 -0.00044 0.00073 1.88093 A48 1.90256 0.00020 -0.00567 -0.00537 -0.01041 1.89215 A49 1.87768 0.00036 0.00042 -0.00089 0.00001 1.87769 A50 2.02110 -0.00033 0.00181 -0.00089 0.00087 2.02197 D1 -2.97315 -0.00013 0.00734 -0.00219 0.00564 -2.96751 D2 -0.97016 -0.00016 0.00691 0.00026 0.00710 -0.96306 D3 1.25071 0.00022 0.00772 0.01010 0.01780 1.26851 D4 1.16204 -0.00008 0.00643 -0.00129 0.00556 1.16760 D5 -3.11816 -0.00011 0.00600 0.00115 0.00703 -3.11113 D6 -0.89729 0.00027 0.00681 0.01100 0.01773 -0.87956 D7 -0.95964 -0.00001 0.00628 -0.00151 0.00520 -0.95444 D8 1.04334 -0.00004 0.00585 0.00094 0.00667 1.05001 D9 -3.01897 0.00034 0.00666 0.01078 0.01737 -3.00160 D10 1.02481 0.00007 -0.00100 0.00099 0.00000 1.02481 D11 -2.13335 0.00004 0.00033 -0.00192 -0.00160 -2.13495 D12 -3.13558 -0.00011 0.00081 -0.00199 -0.00114 -3.13672 D13 -0.01056 -0.00014 0.00213 -0.00490 -0.00274 -0.01330 D14 -0.99763 0.00002 -0.00140 -0.00048 -0.00184 -0.99947 D15 2.12739 -0.00001 -0.00008 -0.00338 -0.00344 2.12395 D16 -1.04995 -0.00012 0.00314 0.00101 0.00432 -1.04563 D17 1.05732 -0.00006 0.00529 0.00320 0.00859 1.06591 D18 3.09726 -0.00008 0.00392 0.00281 0.00682 3.10408 D19 0.94552 -0.00006 0.00542 0.00158 0.00700 0.95252 D20 3.05279 0.00000 0.00756 0.00378 0.01128 3.06407 D21 -1.19046 -0.00002 0.00619 0.00339 0.00951 -1.18095 D22 3.10963 0.00007 0.00277 0.00292 0.00578 3.11541 D23 -1.06629 0.00013 0.00492 0.00511 0.01006 -1.05623 D24 0.97365 0.00011 0.00354 0.00473 0.00828 0.98193 D25 2.28152 0.00011 -0.01810 -0.03264 -0.05123 2.23029 D26 0.23015 -0.00019 -0.01584 -0.03574 -0.05196 0.17818 D27 -1.87879 -0.00021 -0.01877 -0.03847 -0.05736 -1.93616 D28 -0.00047 0.00021 -0.00967 -0.00109 -0.01078 -0.01125 D29 -2.03760 -0.00001 -0.00749 -0.01138 -0.01917 -2.05677 D30 2.21534 0.00018 -0.00328 -0.00665 -0.00991 2.20543 D31 2.04350 0.00026 -0.01096 -0.00057 -0.01130 2.03219 D32 0.00636 0.00003 -0.00878 -0.01086 -0.01969 -0.01332 D33 -2.02388 0.00023 -0.00457 -0.00613 -0.01043 -2.03431 D34 -2.21144 0.00002 -0.00911 -0.00799 -0.01712 -2.22856 D35 2.03462 -0.00020 -0.00693 -0.01828 -0.02551 2.00910 D36 0.00437 -0.00001 -0.00272 -0.01355 -0.01625 -0.01188 D37 0.00086 0.00000 -0.00042 -0.00084 -0.00126 -0.00039 D38 -3.12277 0.00003 -0.00187 0.00230 0.00046 -3.12232 D39 3.12409 -0.00003 0.00119 -0.00357 -0.00240 3.12170 D40 0.00046 0.00000 -0.00025 -0.00043 -0.00068 -0.00023 D41 3.13744 0.00003 0.00025 0.00061 0.00081 3.13825 D42 -1.02561 0.00007 -0.00065 0.00040 -0.00026 -1.02588 D43 0.99858 -0.00005 0.00023 0.00072 0.00090 0.99949 D44 0.01279 0.00006 -0.00121 0.00315 0.00191 0.01471 D45 2.13293 0.00010 -0.00211 0.00294 0.00084 2.13377 D46 -2.12606 -0.00002 -0.00123 0.00326 0.00201 -2.12406 D47 0.97101 -0.00016 0.00684 0.00131 0.00828 0.97929 D48 2.96610 0.00035 0.00795 0.01172 0.01907 2.98517 D49 -1.25513 -0.00014 -0.00249 0.00500 0.00250 -1.25263 D50 3.12073 -0.00022 0.00927 0.00082 0.01029 3.13102 D51 -1.16736 0.00028 0.01038 0.01123 0.02109 -1.14628 D52 0.89459 -0.00021 -0.00006 0.00451 0.00452 0.89911 D53 -1.04147 -0.00019 0.00662 0.00094 0.00775 -1.03372 D54 0.95362 0.00032 0.00773 0.01135 0.01854 0.97216 D55 3.01557 -0.00017 -0.00271 0.00462 0.00198 3.01755 D56 -3.06297 0.00000 0.00257 0.00151 0.00415 -3.05883 D57 1.17983 -0.00004 0.00363 0.00141 0.00510 1.18493 D58 -0.95302 0.00000 0.00377 0.00054 0.00430 -0.94872 D59 1.05291 0.00004 -0.00108 0.00168 0.00058 1.05349 D60 -0.98747 0.00000 -0.00002 0.00157 0.00153 -0.98594 D61 -3.12032 0.00004 0.00012 0.00071 0.00073 -3.11959 D62 -1.06809 0.00002 0.00107 0.00131 0.00228 -1.06581 D63 -3.10847 -0.00002 0.00212 0.00121 0.00323 -3.10524 D64 1.04187 0.00002 0.00227 0.00034 0.00244 1.04430 D65 -0.38834 0.00045 0.03675 0.07077 0.10744 -0.28090 D66 1.67074 0.00039 0.03177 0.06913 0.10049 1.77123 D67 -2.40729 0.00023 0.03417 0.06774 0.10219 -2.30510 D68 -0.24107 0.00018 0.03012 0.05465 0.08512 -0.15595 D69 -2.29167 0.00029 0.02844 0.05068 0.07956 -2.21211 D70 1.86825 0.00038 0.03412 0.05478 0.08890 1.95714 D71 0.39366 -0.00060 -0.04103 -0.08061 -0.12170 0.27196 D72 -1.66449 -0.00048 -0.03949 -0.08246 -0.12159 -1.78608 D73 2.41427 -0.00043 -0.03832 -0.07730 -0.11601 2.29826 D74 0.00500 0.00004 -0.00613 -0.00169 -0.00782 -0.00282 D75 -2.08595 -0.00003 -0.00859 -0.00405 -0.01261 -2.09857 D76 2.13066 0.00000 -0.00846 -0.00420 -0.01263 2.11803 D77 2.09919 0.00005 -0.00528 -0.00283 -0.00814 2.09105 D78 0.00824 -0.00001 -0.00775 -0.00518 -0.01293 -0.00469 D79 -2.05834 0.00001 -0.00761 -0.00534 -0.01295 -2.07128 D80 -2.11528 -0.00006 -0.00437 -0.00381 -0.00821 -2.12349 D81 2.07695 -0.00012 -0.00683 -0.00617 -0.01300 2.06395 D82 0.01038 -0.00010 -0.00670 -0.00632 -0.01302 -0.00264 Item Value Threshold Converged? Maximum Force 0.001379 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.180370 0.001800 NO RMS Displacement 0.032530 0.001200 NO Predicted change in Energy=-2.150871D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.895057 0.879034 0.051038 2 6 0 0.790731 0.439742 -0.947584 3 6 0 1.699230 -1.249541 1.161049 4 6 0 1.660005 0.082220 1.320215 5 6 0 1.970942 -1.708676 -0.259404 6 1 0 2.002580 -2.809635 -0.368554 7 1 0 1.861820 1.973298 0.213786 8 1 0 1.498080 0.608334 2.247890 9 1 0 1.574604 -1.986970 1.938403 10 8 0 1.095637 0.984087 -2.253481 11 8 0 1.136657 -1.325180 -2.522182 12 6 0 0.830416 -1.107711 -1.125099 13 6 0 3.317954 -1.079886 -0.706815 14 1 0 3.492681 -1.332540 -1.769966 15 1 0 4.144101 -1.522754 -0.127870 16 6 0 3.274140 0.451737 -0.520868 17 1 0 3.431926 0.961509 -1.491025 18 1 0 4.075861 0.788299 0.154511 19 6 0 1.074373 -0.072352 -3.225104 20 1 0 0.123606 -0.030577 -3.777316 21 1 0 1.987514 0.012994 -3.834305 22 1 0 -0.140175 -1.604143 -0.944312 23 1 0 -0.205341 0.834475 -0.676347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552340 0.000000 3 C 2.408589 2.850505 0.000000 4 C 1.516895 2.454867 1.341812 0.000000 5 C 2.607370 2.546014 1.517339 2.408150 0.000000 6 H 3.714014 3.516007 2.205810 3.366322 1.106808 7 H 1.106799 2.201773 3.363099 2.200248 3.713859 8 H 2.248783 3.277167 2.161801 1.078701 3.446543 9 H 3.446565 3.851274 1.078709 2.161248 2.250530 10 O 2.441499 1.447289 4.124613 3.728697 3.463160 11 O 3.472059 2.390391 3.726714 4.125370 2.441980 12 C 2.542423 1.558107 2.449780 2.843187 1.552864 13 C 2.536996 2.958732 2.477492 2.864985 1.552416 14 H 3.280171 3.334341 3.437179 3.861278 2.176917 15 H 3.295268 3.970946 2.777292 3.292966 2.185061 16 C 1.552910 2.519831 2.864181 2.476199 2.536548 17 H 2.178699 2.746539 3.863220 3.437430 3.283482 18 H 2.185142 3.482554 3.288508 2.773766 3.291945 19 C 3.508813 2.351550 4.584163 4.585497 3.503822 20 H 4.315290 2.945104 5.325026 5.325229 4.313278 21 H 3.981767 3.153975 5.160491 5.165378 3.967914 22 H 3.361408 2.245899 2.818102 3.348515 2.221900 23 H 2.223229 1.105235 3.368462 2.834019 3.373079 6 7 8 9 10 6 H 0.000000 7 H 4.820309 0.000000 8 H 4.333914 2.476493 0.000000 9 H 2.486361 4.329032 2.614811 0.000000 10 O 4.332184 2.766402 4.534919 5.160279 0.000000 11 O 2.755275 4.346416 5.159718 4.530627 2.325209 12 C 2.200653 3.514118 3.842869 3.272912 2.391487 13 C 2.199241 3.505676 3.859056 3.295338 3.404534 14 H 2.523126 4.186113 4.887596 4.226026 3.368437 15 H 2.510001 4.189023 4.145745 3.329759 4.482812 16 C 3.503799 2.202161 3.293165 3.857943 2.833941 17 H 4.186227 2.528899 4.224214 4.889187 2.457661 18 H 4.185358 2.511914 3.325595 4.140130 3.836469 19 C 4.063762 4.078078 5.531412 5.529719 1.435467 20 H 4.782610 4.792264 6.212929 6.213076 2.072790 21 H 4.469775 4.499514 6.130830 6.123276 2.058512 22 H 2.525096 4.259960 4.215340 3.375955 3.152791 23 H 4.271907 2.522382 3.391747 4.238593 2.049946 11 12 13 14 15 11 O 0.000000 12 C 1.446692 0.000000 13 C 2.848470 2.522614 0.000000 14 H 2.473203 2.748465 1.106640 0.000000 15 H 3.849218 3.485288 1.101739 1.776797 0.000000 16 C 3.425131 2.961209 1.543491 2.188984 2.193147 17 H 3.400071 3.344163 2.189810 2.311744 2.921805 18 H 4.502266 3.970538 2.192356 2.922613 2.329241 19 C 1.437900 2.354040 3.520022 3.090909 4.595623 20 H 2.068243 2.948568 4.553337 4.132218 5.631112 21 H 2.058236 3.151929 3.570105 2.887471 4.554893 22 H 2.048852 1.105068 3.505696 3.735387 4.362135 23 H 3.142001 2.246387 4.009902 4.423497 4.977449 16 17 18 19 20 16 C 0.000000 17 H 1.107235 0.000000 18 H 1.100985 1.775512 0.000000 19 C 3.525129 3.103861 4.601244 0.000000 20 H 4.556637 4.142021 5.634726 1.100291 0.000000 21 H 3.581447 2.911523 4.568691 1.101017 1.865288 22 H 4.007929 4.431859 4.970529 3.003917 3.251399 23 H 3.503919 3.729551 4.361324 2.992685 3.236129 21 22 23 21 H 0.000000 22 H 3.936274 0.000000 23 H 3.931430 2.454161 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 -0.812490 1.302401 -0.054359 2 6 0 0.432297 0.774512 -0.816985 3 6 0 -2.014504 -0.683031 -0.698194 4 6 0 -2.017644 0.658692 -0.713309 5 6 0 -0.805180 -1.304793 -0.024944 6 1 0 -0.823516 -2.411439 -0.020145 7 1 0 -0.844932 2.408480 -0.077634 8 1 0 -2.789399 1.289226 -1.126126 9 1 0 -2.783961 -1.325415 -1.096807 10 8 0 1.624644 1.161921 -0.093889 11 8 0 1.631672 -1.163277 -0.095566 12 6 0 0.430779 -0.783564 -0.807319 13 6 0 -0.741720 -0.756633 1.426087 14 1 0 0.181605 -1.131053 1.907680 15 1 0 -1.592324 -1.147128 2.007306 16 6 0 -0.748470 0.786750 1.409040 17 1 0 0.169561 1.180563 1.886636 18 1 0 -1.603547 1.181914 1.979003 19 6 0 2.441674 0.003121 0.130195 20 1 0 3.265530 0.000586 -0.599116 21 1 0 2.738981 0.001508 1.190310 22 1 0 0.514345 -1.237603 -1.811331 23 1 0 0.528681 1.216476 -1.825411 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0212496 1.1720965 1.0622626 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 388.5830771982 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:\computaional year 3\exercise 2\EXO\exodioxole.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.006507 -0.002155 -0.001822 Ang= 0.81 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) = -0.112305166115 A.U. after 12 cycles NFock= 11 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 0.000784559 0.000053096 0.000140765 2 6 0.000669903 -0.000593848 0.000391246 3 6 0.000121583 -0.000410991 0.000188030 4 6 -0.000305798 0.000002171 0.000241471 5 6 0.000172548 0.000390942 0.000349786 6 1 -0.000288417 -0.000100293 0.000418207 7 1 -0.000082389 0.000142699 -0.000140958 8 1 0.000051711 -0.000117735 -0.000177572 9 1 0.000060716 0.000059021 -0.000276738 10 8 -0.001384822 0.000665138 0.000179759 11 8 -0.001121750 -0.000274410 -0.000161729 12 6 0.000708477 0.000497199 -0.000541065 13 6 -0.000864724 0.000046350 -0.000197152 14 1 0.000102057 -0.000087185 0.000087913 15 1 0.000317556 0.000011433 0.000034406 16 6 -0.000782805 0.000258300 -0.000410763 17 1 -0.000102674 -0.000098759 0.000301752 18 1 0.000559508 0.000127844 0.000332602 19 6 0.002010470 -0.001097118 -0.000552715 20 1 0.000182871 0.000425453 -0.000412971 21 1 -0.000991175 0.000173415 0.000244137 22 1 0.000012274 -0.000069775 -0.000053881 23 1 0.000170322 -0.000002946 0.000015468 ------------------------------------------------------------------- Cartesian Forces: Max 0.002010470 RMS 0.000494481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000943684 RMS 0.000198948 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 8 9 DE= -3.19D-04 DEPred=-2.15D-04 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 3.37D-01 DXNew= 2.7015D+00 1.0104D+00 Trust test= 1.48D+00 RLast= 3.37D-01 DXMaxT set to 1.61D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00150 0.00332 0.00530 0.01209 0.01642 Eigenvalues --- 0.01904 0.01910 0.02562 0.03096 0.03567 Eigenvalues --- 0.03935 0.04317 0.04548 0.04924 0.05026 Eigenvalues --- 0.05136 0.05192 0.05711 0.06460 0.06741 Eigenvalues --- 0.07690 0.07733 0.07856 0.07890 0.08246 Eigenvalues --- 0.08686 0.08761 0.09431 0.10158 0.10885 Eigenvalues --- 0.11466 0.11821 0.12187 0.15986 0.16036 Eigenvalues --- 0.16054 0.19065 0.19963 0.23079 0.23860 Eigenvalues --- 0.25329 0.25574 0.27050 0.27773 0.28402 Eigenvalues --- 0.30457 0.31920 0.32269 0.32982 0.33031 Eigenvalues --- 0.33235 0.33339 0.33393 0.33759 0.34157 Eigenvalues --- 0.35613 0.36216 0.36463 0.37395 0.37887 Eigenvalues --- 0.40124 0.44224 0.52947 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-2.71932773D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.74708 -0.46603 -0.28106 Iteration 1 RMS(Cart)= 0.03994006 RMS(Int)= 0.00205499 Iteration 2 RMS(Cart)= 0.00223909 RMS(Int)= 0.00103531 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00103531 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00103531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93350 0.00015 0.00037 0.00272 0.00294 2.93644 R2 2.86652 0.00022 0.00010 -0.00025 0.00011 2.86662 R3 2.09155 0.00012 -0.00074 0.00074 0.00001 2.09155 R4 2.93457 -0.00054 0.00158 -0.00127 0.00026 2.93483 R5 2.73498 0.00017 -0.00124 0.00018 -0.00073 2.73424 R6 2.94440 -0.00022 -0.00398 -0.00289 -0.00703 2.93736 R7 2.08859 -0.00015 -0.00009 0.00011 0.00002 2.08861 R8 2.53566 0.00004 -0.00045 0.00057 0.00069 2.53635 R9 2.86736 -0.00026 0.00187 -0.00276 -0.00066 2.86670 R10 2.03846 -0.00025 0.00068 -0.00084 -0.00016 2.03830 R11 2.03845 -0.00022 0.00059 -0.00059 0.00001 2.03846 R12 2.09156 0.00005 0.00036 -0.00040 -0.00004 2.09152 R13 2.93449 0.00020 0.00251 0.00104 0.00340 2.93789 R14 2.93364 -0.00020 0.00066 -0.00143 -0.00080 2.93284 R15 2.71264 0.00070 -0.00318 0.00017 -0.00312 2.70952 R16 2.73385 0.00031 -0.00952 0.00158 -0.00810 2.72575 R17 2.71724 0.00012 0.00312 -0.00046 0.00228 2.71951 R18 2.08828 0.00001 -0.00094 0.00128 0.00034 2.08861 R19 2.09125 -0.00005 -0.00075 0.00000 -0.00075 2.09049 R20 2.08199 0.00025 -0.00018 0.00071 0.00053 2.08251 R21 2.91678 0.00013 -0.00098 0.00102 -0.00008 2.91670 R22 2.09237 -0.00032 -0.00048 -0.00113 -0.00160 2.09077 R23 2.08056 0.00065 -0.00108 0.00244 0.00136 2.08192 R24 2.07925 0.00007 0.00171 -0.00097 0.00074 2.07999 R25 2.08062 -0.00094 0.00569 -0.00348 0.00221 2.08283 A1 1.85392 -0.00006 0.00341 -0.00318 -0.00012 1.85380 A2 1.93158 0.00003 -0.00152 -0.00007 -0.00147 1.93012 A3 1.89334 -0.00016 0.00099 0.00102 0.00218 1.89552 A4 1.97323 0.00003 -0.00064 0.00124 0.00084 1.97407 A5 1.87676 0.00014 -0.00263 0.00056 -0.00209 1.87466 A6 1.93143 0.00002 0.00052 0.00034 0.00070 1.93213 A7 1.90091 0.00014 -0.00137 0.00519 0.00505 1.90596 A8 1.91370 0.00021 -0.00068 0.00231 0.00172 1.91542 A9 1.96296 -0.00010 -0.00023 -0.00241 -0.00284 1.96012 A10 1.83939 -0.00006 0.00169 0.00254 0.00246 1.84185 A11 1.85144 -0.00009 -0.00665 -0.00369 -0.00996 1.84148 A12 1.98845 -0.00009 0.00687 -0.00336 0.00368 1.99214 A13 2.00051 -0.00001 -0.00108 0.00046 -0.00070 1.99981 A14 2.20141 0.00016 -0.00182 0.00140 -0.00038 2.20103 A15 2.08111 -0.00015 0.00290 -0.00186 0.00108 2.08218 A16 2.00158 -0.00002 0.00010 -0.00049 -0.00044 2.00113 A17 2.07900 0.00002 0.00065 -0.00001 0.00067 2.07967 A18 2.20245 0.00000 -0.00076 0.00053 -0.00021 2.20224 A19 1.98060 -0.00029 0.00458 -0.00486 -0.00003 1.98057 A20 1.84758 0.00027 -0.00314 0.00311 -0.00037 1.84720 A21 1.87823 0.00004 0.00095 0.00025 0.00118 1.87941 A22 1.92941 -0.00003 -0.00150 -0.00020 -0.00158 1.92783 A23 1.92802 0.00026 -0.00293 0.00342 0.00033 1.92835 A24 1.89639 -0.00026 0.00209 -0.00171 0.00054 1.89692 A25 1.90797 0.00017 0.01221 0.00374 0.00952 1.91749 A26 1.90916 0.00007 0.01379 0.00225 0.00849 1.91765 A27 1.91724 -0.00019 0.00098 -0.00193 -0.00088 1.91636 A28 1.83870 0.00020 0.00624 0.00184 0.00601 1.84471 A29 1.98794 -0.00002 0.00728 -0.00205 0.00555 1.99349 A30 1.90151 0.00028 0.00114 0.00649 0.00900 1.91050 A31 1.96063 -0.00005 -0.00195 -0.00295 -0.00516 1.95546 A32 1.85082 -0.00019 -0.01377 -0.00047 -0.01384 1.83698 A33 1.89801 -0.00008 -0.00016 0.00025 0.00007 1.89807 A34 1.91387 0.00012 -0.00090 0.00090 -0.00004 1.91383 A35 1.92045 0.00012 -0.00011 0.00023 0.00022 1.92067 A36 1.86990 -0.00005 -0.00053 -0.00157 -0.00208 1.86782 A37 1.92492 0.00010 0.00071 0.00175 0.00231 1.92723 A38 1.93570 -0.00021 0.00095 -0.00156 -0.00052 1.93518 A39 1.92050 -0.00009 -0.00057 -0.00054 -0.00106 1.91944 A40 1.89923 -0.00004 0.00304 -0.00115 0.00187 1.90109 A41 1.91415 0.00013 -0.00370 0.00177 -0.00195 1.91220 A42 1.92544 0.00009 0.00220 0.00056 0.00262 1.92806 A43 1.93539 -0.00006 0.00045 -0.00037 0.00017 1.93556 A44 1.86813 -0.00002 -0.00139 -0.00026 -0.00164 1.86649 A45 1.88567 -0.00024 0.00886 0.00572 0.00868 1.89436 A46 1.90135 -0.00031 -0.00003 -0.00568 -0.00428 1.89707 A47 1.88093 0.00015 0.00086 0.00060 0.00268 1.88360 A48 1.89215 0.00032 -0.01058 -0.00103 -0.01010 1.88206 A49 1.87769 0.00053 0.00022 0.00514 0.00649 1.88418 A50 2.02197 -0.00043 0.00154 -0.00388 -0.00243 2.01953 D1 -2.96751 -0.00010 0.00784 -0.01418 -0.00518 -2.97269 D2 -0.96306 0.00002 0.00872 -0.00703 0.00152 -0.96153 D3 1.26851 -0.00001 0.01711 -0.01151 0.00560 1.27412 D4 1.16760 -0.00011 0.00733 -0.01362 -0.00525 1.16235 D5 -3.11113 0.00001 0.00822 -0.00647 0.00145 -3.10968 D6 -0.87956 -0.00002 0.01661 -0.01095 0.00552 -0.87403 D7 -0.95444 -0.00005 0.00699 -0.01465 -0.00662 -0.96106 D8 1.05001 0.00007 0.00788 -0.00750 0.00008 1.05009 D9 -3.00160 0.00004 0.01627 -0.01198 0.00416 -2.99744 D10 1.02481 -0.00008 -0.00050 -0.00098 -0.00139 1.02342 D11 -2.13495 -0.00011 -0.00103 0.00080 -0.00023 -2.13518 D12 -3.13672 -0.00007 -0.00045 -0.00248 -0.00279 -3.13951 D13 -0.01330 -0.00010 -0.00099 -0.00070 -0.00163 -0.01492 D14 -0.99947 0.00007 -0.00207 -0.00086 -0.00284 -1.00231 D15 2.12395 0.00004 -0.00261 0.00092 -0.00167 2.12227 D16 -1.04563 -0.00002 0.00478 0.00125 0.00638 -1.03925 D17 1.06591 0.00001 0.00904 0.00088 0.01013 1.07605 D18 3.10408 0.00003 0.00703 0.00090 0.00813 3.11221 D19 0.95252 -0.00010 0.00791 -0.00166 0.00625 0.95877 D20 3.06407 -0.00008 0.01217 -0.00203 0.01001 3.07407 D21 -1.18095 -0.00005 0.01016 -0.00201 0.00800 -1.17295 D22 3.11541 0.00004 0.00569 0.00046 0.00635 3.12176 D23 -1.05623 0.00007 0.00994 0.00009 0.01010 -1.04613 D24 0.98193 0.00009 0.00794 0.00011 0.00810 0.99003 D25 2.23029 -0.00003 -0.04722 -0.03312 -0.08116 2.14914 D26 0.17818 -0.00030 -0.04665 -0.03969 -0.08698 0.09120 D27 -1.93616 -0.00013 -0.05213 -0.03527 -0.08752 -2.02368 D28 -0.01125 0.00017 -0.01284 0.01060 -0.00228 -0.01353 D29 -2.05677 -0.00017 -0.01803 0.00294 -0.01573 -2.07251 D30 2.20543 -0.00006 -0.00903 0.00342 -0.00561 2.19982 D31 2.03219 0.00040 -0.01386 0.01918 0.00584 2.03804 D32 -0.01332 0.00006 -0.01905 0.01153 -0.00761 -0.02094 D33 -2.03431 0.00017 -0.01005 0.01201 0.00251 -2.03179 D34 -2.22856 0.00021 -0.01730 0.01456 -0.00277 -2.23133 D35 2.00910 -0.00013 -0.02249 0.00690 -0.01623 1.99288 D36 -0.01188 -0.00002 -0.01348 0.00738 -0.00610 -0.01798 D37 -0.00039 -0.00011 -0.00115 0.00164 0.00049 0.00009 D38 -3.12232 -0.00008 -0.00058 -0.00028 -0.00078 -3.12310 D39 3.12170 -0.00006 -0.00120 0.00162 0.00033 3.12203 D40 -0.00023 -0.00003 -0.00063 -0.00030 -0.00094 -0.00116 D41 3.13825 0.00009 0.00073 0.00031 0.00089 3.13914 D42 -1.02588 0.00007 -0.00052 -0.00072 -0.00134 -1.02722 D43 0.99949 -0.00008 0.00079 -0.00104 -0.00035 0.99913 D44 0.01471 0.00004 0.00083 0.00029 0.00105 0.01576 D45 2.13377 0.00002 -0.00042 -0.00075 -0.00118 2.13258 D46 -2.12406 -0.00013 0.00089 -0.00106 -0.00019 -2.12425 D47 0.97929 -0.00009 0.00957 -0.00713 0.00270 0.98198 D48 2.98517 0.00020 0.01818 -0.00237 0.01449 2.99966 D49 -1.25263 0.00012 0.00064 -0.00057 0.00003 -1.25260 D50 3.13102 -0.00029 0.01227 -0.01120 0.00150 3.13252 D51 -1.14628 0.00000 0.02088 -0.00644 0.01329 -1.13299 D52 0.89911 -0.00008 0.00335 -0.00464 -0.00117 0.89794 D53 -1.03372 -0.00015 0.00907 -0.00819 0.00127 -1.03245 D54 0.97216 0.00014 0.01768 -0.00343 0.01306 0.98522 D55 3.01755 0.00006 0.00014 -0.00163 -0.00140 3.01615 D56 -3.05883 -0.00015 0.00437 -0.00381 0.00069 -3.05814 D57 1.18493 -0.00011 0.00560 -0.00257 0.00317 1.18809 D58 -0.94872 0.00000 0.00508 -0.00136 0.00370 -0.94501 D59 1.05349 0.00002 -0.00010 -0.00011 -0.00028 1.05321 D60 -0.98594 0.00006 0.00113 0.00112 0.00220 -0.98374 D61 -3.11959 0.00017 0.00060 0.00234 0.00274 -3.11685 D62 -1.06581 0.00006 0.00223 -0.00090 0.00112 -1.06468 D63 -3.10524 0.00010 0.00346 0.00034 0.00360 -3.10163 D64 1.04430 0.00021 0.00294 0.00155 0.00414 1.04844 D65 -0.28090 0.00046 0.09844 0.05367 0.15189 -0.12902 D66 1.77123 0.00054 0.09078 0.05252 0.14234 1.91357 D67 -2.30510 -0.00011 0.09324 0.04440 0.13830 -2.16679 D68 -0.15595 0.00018 0.07849 0.02064 0.09958 -0.05637 D69 -2.21211 0.00015 0.07350 0.01873 0.09285 -2.11926 D70 1.95714 0.00017 0.08328 0.01898 0.10210 2.05924 D71 0.27196 -0.00045 -0.11121 -0.04593 -0.15717 0.11479 D72 -1.78608 -0.00012 -0.11036 -0.04177 -0.15131 -1.93739 D73 2.29826 -0.00013 -0.10561 -0.03964 -0.14606 2.15220 D74 -0.00282 -0.00001 -0.00887 0.00212 -0.00675 -0.00957 D75 -2.09857 0.00004 -0.01367 0.00354 -0.01006 -2.10863 D76 2.11803 0.00005 -0.01362 0.00374 -0.00980 2.10823 D77 2.09105 0.00004 -0.00869 0.00369 -0.00506 2.08599 D78 -0.00469 0.00009 -0.01349 0.00511 -0.00837 -0.01307 D79 -2.07128 0.00009 -0.01344 0.00531 -0.00811 -2.07939 D80 -2.12349 -0.00009 -0.00829 0.00187 -0.00650 -2.12999 D81 2.06395 -0.00004 -0.01309 0.00329 -0.00981 2.05414 D82 -0.00264 -0.00004 -0.01304 0.00350 -0.00955 -0.01219 Item Value Threshold Converged? Maximum Force 0.000944 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.228629 0.001800 NO RMS Displacement 0.039913 0.001200 NO Predicted change in Energy=-1.817665D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.887156 0.879507 0.048766 2 6 0 0.767506 0.435913 -0.933172 3 6 0 1.713454 -1.249465 1.161712 4 6 0 1.674307 0.082553 1.321834 5 6 0 1.963440 -1.706694 -0.262968 6 1 0 1.994593 -2.807481 -0.373740 7 1 0 1.851953 1.973876 0.210412 8 1 0 1.525461 0.607980 2.252089 9 1 0 1.602618 -1.986922 1.941008 10 8 0 1.040377 0.982966 -2.244580 11 8 0 1.067752 -1.333837 -2.510333 12 6 0 0.805498 -1.107906 -1.110081 13 6 0 3.301149 -1.075429 -0.732784 14 1 0 3.458007 -1.326764 -1.798615 15 1 0 4.138281 -1.519363 -0.170134 16 6 0 3.259922 0.455488 -0.540871 17 1 0 3.409502 0.970891 -1.508382 18 1 0 4.068178 0.789494 0.129143 19 6 0 1.116466 -0.076140 -3.208079 20 1 0 0.234461 -0.020245 -3.864161 21 1 0 2.093477 -0.005493 -3.713320 22 1 0 -0.157998 -1.611053 -0.909859 23 1 0 -0.223160 0.833887 -0.647225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553896 0.000000 3 C 2.408598 2.850237 0.000000 4 C 1.516952 2.456054 1.342179 0.000000 5 C 2.606038 2.543657 1.516992 2.407613 0.000000 6 H 3.712673 3.512593 2.205463 3.365985 1.106785 7 H 1.106802 2.202076 3.363641 2.200890 3.712561 8 H 2.249263 3.278718 2.162028 1.078704 3.446020 9 H 3.446441 3.850772 1.078623 2.161306 2.250828 10 O 2.446870 1.446900 4.127906 3.732549 3.465992 11 O 3.481279 2.389477 3.729339 4.130325 2.447842 12 C 2.542188 1.554386 2.450605 2.843630 1.554663 13 C 2.536133 2.956967 2.477939 2.865134 1.551994 14 H 3.278418 3.330888 3.437002 3.860695 2.176301 15 H 3.296977 3.970825 2.779648 3.295948 2.184866 16 C 1.553045 2.523177 2.863079 2.474455 2.536361 17 H 2.179586 2.756304 3.864707 3.436592 3.288101 18 H 2.184358 3.485394 3.281506 2.766387 3.288560 19 C 3.480555 2.357790 4.563788 4.566890 3.471275 20 H 4.341884 3.013788 5.381246 5.383147 4.336136 21 H 3.870282 3.111633 5.045575 5.053339 3.849146 22 H 3.362218 2.246590 2.815047 3.347551 2.219936 23 H 2.222593 1.105246 3.370917 2.835855 3.373933 6 7 8 9 10 6 H 0.000000 7 H 4.819020 0.000000 8 H 4.333641 2.478046 0.000000 9 H 2.486970 4.329555 2.614621 0.000000 10 O 4.333366 2.769033 4.538277 5.162896 0.000000 11 O 2.756028 4.354124 5.163412 4.530677 2.332156 12 C 2.201068 3.512285 3.842760 3.273715 2.390398 13 C 2.199091 3.505432 3.859586 3.296208 3.410807 14 H 2.522770 4.184475 4.887349 4.226471 3.373229 15 H 2.509203 4.192235 4.149648 3.332434 4.490210 16 C 3.503707 2.202795 3.291236 3.856390 2.847321 17 H 4.191118 2.527091 4.221665 4.889966 2.480904 18 H 4.182209 2.514164 3.317418 4.131625 3.852217 19 C 4.032965 4.053343 5.518037 5.513667 1.433815 20 H 4.801020 4.816113 6.282505 6.280100 2.068568 21 H 4.360471 4.401353 6.023711 6.011524 2.059919 22 H 2.520419 4.259885 4.213794 3.371719 3.153810 23 H 4.272328 2.518175 3.393336 4.241388 2.042130 11 12 13 14 15 11 O 0.000000 12 C 1.442404 0.000000 13 C 2.866098 2.524219 0.000000 14 H 2.493975 2.749142 1.106241 0.000000 15 H 3.865113 3.487153 1.102017 1.775336 0.000000 16 C 3.447619 2.965198 1.543450 2.190339 2.192943 17 H 3.435036 3.355723 2.191054 2.316421 2.919485 18 H 4.525254 3.972516 2.192987 2.926962 2.329228 19 C 1.439105 2.358567 3.449421 3.005572 4.521434 20 H 2.062219 3.015634 4.508161 4.045333 5.579696 21 H 2.064894 3.106615 3.389222 2.696997 4.362017 22 H 2.034902 1.105246 3.504846 3.734461 4.360460 23 H 3.136344 2.245647 4.009184 4.420984 4.978711 16 17 18 19 20 16 C 0.000000 17 H 1.106386 0.000000 18 H 1.101706 1.774330 0.000000 19 C 3.462807 3.040273 4.538610 0.000000 20 H 4.519292 4.075897 5.594600 1.100682 0.000000 21 H 3.411383 2.747180 4.392718 1.102184 1.865184 22 H 4.011100 4.444290 4.970183 3.043358 3.378253 23 H 3.505190 3.735852 4.361227 3.029971 3.359708 21 22 23 21 H 0.000000 22 H 3.937810 0.000000 23 H 3.933485 2.459869 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 -0.812849 1.300682 -0.062141 2 6 0 0.424071 0.767186 -0.836741 3 6 0 -2.018251 -0.693020 -0.673290 4 6 0 -2.025293 0.648884 -0.699543 5 6 0 -0.798465 -1.304807 -0.010640 6 1 0 -0.812600 -2.411416 0.003164 7 1 0 -0.846062 2.406467 -0.096026 8 1 0 -2.803893 1.273703 -1.108182 9 1 0 -2.791260 -1.340375 -1.056456 10 8 0 1.628995 1.165684 -0.141847 11 8 0 1.642100 -1.166433 -0.138798 12 6 0 0.426386 -0.787060 -0.816031 13 6 0 -0.716223 -0.744576 1.434373 14 1 0 0.214834 -1.111709 1.905665 15 1 0 -1.555864 -1.135243 2.031720 16 6 0 -0.732944 0.798510 1.405302 17 1 0 0.183428 1.204284 1.874024 18 1 0 -1.587860 1.193129 1.977273 19 6 0 2.409246 0.007656 0.183735 20 1 0 3.312890 0.003031 -0.444681 21 1 0 2.583667 0.011200 1.272024 22 1 0 0.492712 -1.253712 -1.815735 23 1 0 0.507170 1.205905 -1.847774 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0145024 1.1761237 1.0666846 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 388.7200866393 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:\computaional year 3\exercise 2\EXO\exodioxole.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.003764 -0.001998 -0.000994 Ang= 0.50 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) = -0.112627678908 A.U. after 13 cycles NFock= 12 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 0.000624010 -0.000304007 0.000075292 2 6 0.001254547 0.000716398 0.000137473 3 6 0.000279063 0.000095296 0.000196325 4 6 -0.000468559 -0.000248552 0.000111875 5 6 -0.000047601 0.000402938 0.000260028 6 1 -0.000232266 -0.000103857 0.000421752 7 1 -0.000028550 0.000064062 -0.000122710 8 1 0.000061537 -0.000102424 -0.000215890 9 1 0.000028476 0.000009100 -0.000294659 10 8 -0.001910445 0.000894167 0.000964632 11 8 -0.000714288 0.000450854 -0.001858325 12 6 0.000874070 -0.000799876 0.000828083 13 6 -0.000709089 0.000004522 -0.000142649 14 1 0.000206693 -0.000059667 0.000060385 15 1 0.000266422 0.000049302 0.000055998 16 6 -0.000967943 0.000365982 -0.000159760 17 1 -0.000098720 -0.000055566 0.000150904 18 1 0.000452208 -0.000020703 0.000157750 19 6 0.002622344 -0.001885542 -0.001154863 20 1 0.000300398 0.000511055 -0.000143140 21 1 -0.001252031 -0.000043887 0.000176706 22 1 -0.000478553 0.000063015 0.000380828 23 1 -0.000061723 -0.000002608 0.000113965 ------------------------------------------------------------------- Cartesian Forces: Max 0.002622344 RMS 0.000674988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001815765 RMS 0.000285223 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 9 10 DE= -3.23D-04 DEPred=-1.82D-04 R= 1.77D+00 TightC=F SS= 1.41D+00 RLast= 4.31D-01 DXNew= 2.7015D+00 1.2942D+00 Trust test= 1.77D+00 RLast= 4.31D-01 DXMaxT set to 1.61D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00012 0.00335 0.00531 0.01209 0.01647 Eigenvalues --- 0.01909 0.01915 0.02560 0.03097 0.03575 Eigenvalues --- 0.03924 0.04337 0.04569 0.04924 0.05015 Eigenvalues --- 0.05135 0.05207 0.05705 0.06402 0.06758 Eigenvalues --- 0.07698 0.07738 0.07854 0.07988 0.08356 Eigenvalues --- 0.08677 0.08751 0.09391 0.10086 0.11054 Eigenvalues --- 0.11453 0.11963 0.12240 0.15998 0.16034 Eigenvalues --- 0.16280 0.19061 0.20397 0.23365 0.24192 Eigenvalues --- 0.25513 0.25870 0.27542 0.28300 0.28602 Eigenvalues --- 0.30570 0.31948 0.32597 0.33020 0.33038 Eigenvalues --- 0.33258 0.33365 0.33606 0.33848 0.34176 Eigenvalues --- 0.35686 0.36219 0.36413 0.37382 0.38164 Eigenvalues --- 0.41606 0.52856 0.56225 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-7.49685916D-05. DidBck=F Rises=F En-DIIS coefs: 0.84591 0.00000 0.00000 0.15409 Iteration 1 RMS(Cart)= 0.08591141 RMS(Int)= 0.53641064 Iteration 2 RMS(Cart)= 0.06603120 RMS(Int)= 0.48404476 Iteration 3 RMS(Cart)= 0.07048565 RMS(Int)= 0.43416781 Iteration 4 RMS(Cart)= 0.07075559 RMS(Int)= 0.38799424 Iteration 5 RMS(Cart)= 0.06827405 RMS(Int)= 0.34652999 Iteration 6 RMS(Cart)= 0.06875731 RMS(Int)= 0.31038162 Iteration 7 RMS(Cart)= 0.06727299 RMS(Int)= 0.28039189 Iteration 8 RMS(Cart)= 0.06390731 RMS(Int)= 0.25720161 Iteration 9 RMS(Cart)= 0.05873440 RMS(Int)= 0.24071816 Iteration 10 RMS(Cart)= 0.05231318 RMS(Int)= 0.22996342 Iteration 11 RMS(Cart)= 0.04541839 RMS(Int)= 0.22336315 Iteration 12 RMS(Cart)= 0.03917745 RMS(Int)= 0.21935038 Iteration 13 RMS(Cart)= 0.03454919 RMS(Int)= 0.21693200 Iteration 14 RMS(Cart)= 0.03133240 RMS(Int)= 0.21554722 Iteration 15 RMS(Cart)= 0.02892017 RMS(Int)= 0.21489439 Iteration 16 RMS(Cart)= 0.02704016 RMS(Int)= 0.21484313 Iteration 17 RMS(Cart)= 0.02534053 RMS(Int)= 0.21531332 Iteration 18 RMS(Cart)= 0.02385598 RMS(Int)= 0.21628430 Iteration 19 RMS(Cart)= 0.02240851 RMS(Int)= 0.21775257 Iteration 20 RMS(Cart)= 0.01875104 RMS(Int)= 0.21959669 Iteration 21 RMS(Cart)= 0.01514973 RMS(Int)= 0.22163909 Iteration 22 RMS(Cart)= 0.01313155 RMS(Int)= 0.22379754 Iteration 23 RMS(Cart)= 0.01122281 RMS(Int)= 0.22599763 Iteration 24 RMS(Cart)= 0.00625520 RMS(Int)= 0.22781723 Iteration 25 RMS(Cart)= 0.00461188 RMS(Int)= 0.22939318 Iteration 26 RMS(Cart)= 0.00399935 RMS(Int)= 0.23084787 Iteration 27 RMS(Cart)= 0.00359312 RMS(Int)= 0.23221857 Iteration 28 RMS(Cart)= 0.00326499 RMS(Int)= 0.23351629 Iteration 29 RMS(Cart)= 0.00298474 RMS(Int)= 0.23474578 Iteration 30 RMS(Cart)= 0.00274109 RMS(Int)= 0.23591062 Iteration 31 RMS(Cart)= 0.00252752 RMS(Int)= 0.23701437 Iteration 32 RMS(Cart)= 0.00223552 RMS(Int)= 0.23800103 Iteration 33 RMS(Cart)= 0.00205175 RMS(Int)= 0.23888032 Iteration 34 RMS(Cart)= 0.00175425 RMS(Int)= 0.23963144 Iteration 35 RMS(Cart)= 0.00152375 RMS(Int)= 0.24027511 Iteration 36 RMS(Cart)= 0.00132243 RMS(Int)= 0.24083205 Iteration 37 RMS(Cart)= 0.00092994 RMS(Int)= 0.24127562 Iteration 38 RMS(Cart)= 0.00069227 RMS(Int)= 0.24161527 Iteration 39 RMS(Cart)= 0.00052049 RMS(Int)= 0.24187429 Iteration 40 RMS(Cart)= 0.00039301 RMS(Int)= 0.24207158 Iteration 41 RMS(Cart)= 0.00029757 RMS(Int)= 0.24222181 Iteration 42 RMS(Cart)= 0.00022571 RMS(Int)= 0.24233619 Iteration 43 RMS(Cart)= 0.00017141 RMS(Int)= 0.24242329 Iteration 44 RMS(Cart)= 0.00013027 RMS(Int)= 0.24248961 Iteration 45 RMS(Cart)= 0.00009905 RMS(Int)= 0.24254011 Iteration 46 RMS(Cart)= 0.00007534 RMS(Int)= 0.24257857 Iteration 47 RMS(Cart)= 0.00005732 RMS(Int)= 0.24260785 Iteration 48 RMS(Cart)= 0.00004362 RMS(Int)= 0.24263015 Iteration 49 RMS(Cart)= 0.00003320 RMS(Int)= 0.24264713 Iteration 50 RMS(Cart)= 0.00002528 RMS(Int)= 0.24266006 Iteration 51 RMS(Cart)= 0.00001924 RMS(Int)= 0.24266990 Iteration 52 RMS(Cart)= 0.00001465 RMS(Int)= 0.24267740 Iteration 53 RMS(Cart)= 0.00001115 RMS(Int)= 0.24268311 Iteration 54 RMS(Cart)= 0.00000849 RMS(Int)= 0.24268746 Iteration 55 RMS(Cart)= 0.00000647 RMS(Int)= 0.24269077 Iteration 56 RMS(Cart)= 0.00000492 RMS(Int)= 0.24269329 Iteration 57 RMS(Cart)= 0.00000375 RMS(Int)= 0.24269521 Iteration 58 RMS(Cart)= 0.00000285 RMS(Int)= 0.24269667 Iteration 59 RMS(Cart)= 0.00000217 RMS(Int)= 0.24269778 Iteration 60 RMS(Cart)= 0.00000166 RMS(Int)= 0.24269863 Iteration 61 RMS(Cart)= 0.00000126 RMS(Int)= 0.24269927 Iteration 62 RMS(Cart)= 0.00000096 RMS(Int)= 0.24269977 Iteration 1 RMS(Cart)= 0.07681689 RMS(Int)= 0.47622696 Iteration 2 RMS(Cart)= 0.06870860 RMS(Int)= 0.42387981 Iteration 3 RMS(Cart)= 0.07106475 RMS(Int)= 0.37382425 Iteration 4 RMS(Cart)= 0.07138657 RMS(Int)= 0.32743169 Iteration 5 RMS(Cart)= 0.06798849 RMS(Int)= 0.28604032 Iteration 6 RMS(Cart)= 0.06869905 RMS(Int)= 0.25032233 Iteration 7 RMS(Cart)= 0.06732086 RMS(Int)= 0.22129457 Iteration 8 RMS(Cart)= 0.06405315 RMS(Int)= 0.19976722 Iteration 9 RMS(Cart)= 0.05892594 RMS(Int)= 0.18558570 Iteration 10 RMS(Cart)= 0.05248494 RMS(Int)= 0.17743410 Iteration 11 RMS(Cart)= 0.04560909 RMS(Int)= 0.17337519 Iteration 12 RMS(Cart)= 0.03935799 RMS(Int)= 0.17162618 Iteration 13 RMS(Cart)= 0.03470381 RMS(Int)= 0.17118430 Iteration 14 RMS(Cart)= 0.02545467 RMS(Int)= 0.17145186 Iteration 15 RMS(Cart)= 0.02137209 RMS(Int)= 0.17208976 Iteration 16 RMS(Cart)= 0.01860362 RMS(Int)= 0.17301710 Iteration 17 RMS(Cart)= 0.01633278 RMS(Int)= 0.17417774 Iteration 18 RMS(Cart)= 0.01445032 RMS(Int)= 0.17552768 Iteration 19 RMS(Cart)= 0.01282974 RMS(Int)= 0.17701852 Iteration 20 RMS(Cart)= 0.01142148 RMS(Int)= 0.17860694 Iteration 21 RMS(Cart)= 0.00751117 RMS(Int)= 0.18001056 Iteration 22 RMS(Cart)= 0.00499989 RMS(Int)= 0.18120040 Iteration 23 RMS(Cart)= 0.00411799 RMS(Int)= 0.18228344 Iteration 24 RMS(Cart)= 0.00362334 RMS(Int)= 0.18329602 Iteration 25 RMS(Cart)= 0.00324568 RMS(Int)= 0.18424821 Iteration 26 RMS(Cart)= 0.00292312 RMS(Int)= 0.18514318 Iteration 27 RMS(Cart)= 0.00258019 RMS(Int)= 0.18595889 Iteration 28 RMS(Cart)= 0.00225969 RMS(Int)= 0.18666443 Iteration 29 RMS(Cart)= 0.00195985 RMS(Int)= 0.18728299 Iteration 30 RMS(Cart)= 0.00171852 RMS(Int)= 0.18783085 Iteration 31 RMS(Cart)= 0.00151473 RMS(Int)= 0.18831875 Iteration 32 RMS(Cart)= 0.00114963 RMS(Int)= 0.18871789 Iteration 33 RMS(Cart)= 0.00088903 RMS(Int)= 0.18903247 Iteration 34 RMS(Cart)= 0.00068971 RMS(Int)= 0.18928011 Iteration 35 RMS(Cart)= 0.00053840 RMS(Int)= 0.18947549 Iteration 36 RMS(Cart)= 0.00042227 RMS(Int)= 0.18962992 Iteration 37 RMS(Cart)= 0.00033223 RMS(Int)= 0.18975211 Iteration 38 RMS(Cart)= 0.00026192 RMS(Int)= 0.18984886 Iteration 39 RMS(Cart)= 0.00020677 RMS(Int)= 0.18992549 Iteration 40 RMS(Cart)= 0.00016340 RMS(Int)= 0.18998620 Iteration 41 RMS(Cart)= 0.00012921 RMS(Int)= 0.19003430 Iteration 42 RMS(Cart)= 0.00010223 RMS(Int)= 0.19007242 Iteration 43 RMS(Cart)= 0.00008091 RMS(Int)= 0.19010263 Iteration 44 RMS(Cart)= 0.00006405 RMS(Int)= 0.19012656 Iteration 45 RMS(Cart)= 0.00005072 RMS(Int)= 0.19014553 Iteration 46 RMS(Cart)= 0.00004017 RMS(Int)= 0.19016056 Iteration 47 RMS(Cart)= 0.00003182 RMS(Int)= 0.19017247 Iteration 48 RMS(Cart)= 0.00002520 RMS(Int)= 0.19018191 Iteration 49 RMS(Cart)= 0.00001997 RMS(Int)= 0.19018939 Iteration 50 RMS(Cart)= 0.00001582 RMS(Int)= 0.19019532 Iteration 51 RMS(Cart)= 0.00001253 RMS(Int)= 0.19020002 Iteration 52 RMS(Cart)= 0.00000993 RMS(Int)= 0.19020374 Iteration 53 RMS(Cart)= 0.00000787 RMS(Int)= 0.19020669 Iteration 54 RMS(Cart)= 0.00000624 RMS(Int)= 0.19020903 Iteration 55 RMS(Cart)= 0.00000494 RMS(Int)= 0.19021088 Iteration 56 RMS(Cart)= 0.00000392 RMS(Int)= 0.19021235 Iteration 57 RMS(Cart)= 0.00000310 RMS(Int)= 0.19021351 Iteration 58 RMS(Cart)= 0.00000246 RMS(Int)= 0.19021444 Iteration 59 RMS(Cart)= 0.00000195 RMS(Int)= 0.19021517 Iteration 60 RMS(Cart)= 0.00000154 RMS(Int)= 0.19021575 Iteration 61 RMS(Cart)= 0.00000122 RMS(Int)= 0.19021620 Iteration 62 RMS(Cart)= 0.00000097 RMS(Int)= 0.19021657 ITry= 2 IFail=0 DXMaxC= 5.46D+00 DCOld= 5.50D+00 DXMaxT= 1.61D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.06616275 RMS(Int)= 0.41604530 Iteration 2 RMS(Cart)= 0.06905031 RMS(Int)= 0.36366641 Iteration 3 RMS(Cart)= 0.07151503 RMS(Int)= 0.31346882 Iteration 4 RMS(Cart)= 0.07199877 RMS(Int)= 0.26692088 Iteration 5 RMS(Cart)= 0.06869250 RMS(Int)= 0.22568178 Iteration 6 RMS(Cart)= 0.06847927 RMS(Int)= 0.19080077 Iteration 7 RMS(Cart)= 0.06727783 RMS(Int)= 0.16369160 Iteration 8 RMS(Cart)= 0.06412677 RMS(Int)= 0.14552512 Iteration 9 RMS(Cart)= 0.05905568 RMS(Int)= 0.13596107 Iteration 10 RMS(Cart)= 0.05260225 RMS(Int)= 0.13283435 Iteration 11 RMS(Cart)= 0.03230805 RMS(Int)= 0.13278095 Iteration 12 RMS(Cart)= 0.02374026 RMS(Int)= 0.13323013 Iteration 13 RMS(Cart)= 0.01916134 RMS(Int)= 0.13377978 Iteration 14 RMS(Cart)= 0.01639108 RMS(Int)= 0.13444022 Iteration 15 RMS(Cart)= 0.01444155 RMS(Int)= 0.13523603 Iteration 16 RMS(Cart)= 0.01291576 RMS(Int)= 0.13616316 Iteration 17 RMS(Cart)= 0.01134944 RMS(Int)= 0.13718342 Iteration 18 RMS(Cart)= 0.00799259 RMS(Int)= 0.13812025 Iteration 19 RMS(Cart)= 0.00579319 RMS(Int)= 0.13895220 Iteration 20 RMS(Cart)= 0.00463072 RMS(Int)= 0.13969274 Iteration 21 RMS(Cart)= 0.00382290 RMS(Int)= 0.14035612 Iteration 22 RMS(Cart)= 0.00304235 RMS(Int)= 0.14090675 Iteration 23 RMS(Cart)= 0.00235548 RMS(Int)= 0.14134469 Iteration 24 RMS(Cart)= 0.00180854 RMS(Int)= 0.14169118 Iteration 25 RMS(Cart)= 0.00139524 RMS(Int)= 0.14196527 Iteration 26 RMS(Cart)= 0.00108137 RMS(Int)= 0.14218196 Iteration 27 RMS(Cart)= 0.00084098 RMS(Int)= 0.14235313 Iteration 28 RMS(Cart)= 0.00065563 RMS(Int)= 0.14248821 Iteration 29 RMS(Cart)= 0.00051203 RMS(Int)= 0.14259471 Iteration 30 RMS(Cart)= 0.00040040 RMS(Int)= 0.14267861 Iteration 31 RMS(Cart)= 0.00031341 RMS(Int)= 0.14274467 Iteration 32 RMS(Cart)= 0.00024549 RMS(Int)= 0.14279664 Iteration 33 RMS(Cart)= 0.00019239 RMS(Int)= 0.14283752 Iteration 34 RMS(Cart)= 0.00015085 RMS(Int)= 0.14286966 Iteration 35 RMS(Cart)= 0.00011831 RMS(Int)= 0.14289493 Iteration 36 RMS(Cart)= 0.00008697 RMS(Int)= 0.14291348 Iteration 37 RMS(Cart)= 0.00006089 RMS(Int)= 0.14292631 Iteration 38 RMS(Cart)= 0.00004475 RMS(Int)= 0.14293567 Iteration 39 RMS(Cart)= 0.00003319 RMS(Int)= 0.14294259 Iteration 40 RMS(Cart)= 0.00002475 RMS(Int)= 0.14294773 Iteration 41 RMS(Cart)= 0.00001850 RMS(Int)= 0.14295158 Iteration 42 RMS(Cart)= 0.00001385 RMS(Int)= 0.14295445 Iteration 43 RMS(Cart)= 0.00001037 RMS(Int)= 0.14295660 Iteration 44 RMS(Cart)= 0.00000777 RMS(Int)= 0.14295821 Iteration 45 RMS(Cart)= 0.00000582 RMS(Int)= 0.14295941 Iteration 46 RMS(Cart)= 0.00000436 RMS(Int)= 0.14296031 Iteration 47 RMS(Cart)= 0.00000327 RMS(Int)= 0.14296099 Iteration 48 RMS(Cart)= 0.00000245 RMS(Int)= 0.14296149 Iteration 49 RMS(Cart)= 0.00000183 RMS(Int)= 0.14296187 Iteration 50 RMS(Cart)= 0.00000137 RMS(Int)= 0.14296216 Iteration 51 RMS(Cart)= 0.00000103 RMS(Int)= 0.14296237 Iteration 52 RMS(Cart)= 0.00000077 RMS(Int)= 0.14296253 ITry= 3 IFail=0 DXMaxC= 5.20D+00 DCOld= 5.46D+00 DXMaxT= 1.61D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.05658741 RMS(Int)= 0.35587558 Iteration 2 RMS(Cart)= 0.06931513 RMS(Int)= 0.30346202 Iteration 3 RMS(Cart)= 0.07194378 RMS(Int)= 0.25315692 Iteration 4 RMS(Cart)= 0.07259108 RMS(Int)= 0.20656590 Iteration 5 RMS(Cart)= 0.07004804 RMS(Int)= 0.16577313 Iteration 6 RMS(Cart)= 0.06814042 RMS(Int)= 0.13276848 Iteration 7 RMS(Cart)= 0.06717092 RMS(Int)= 0.11018571 Iteration 8 RMS(Cart)= 0.06404796 RMS(Int)= 0.10002725 Iteration 9 RMS(Cart)= 0.04446151 RMS(Int)= 0.09880070 Iteration 10 RMS(Cart)= 0.03331903 RMS(Int)= 0.09959411 Iteration 11 RMS(Cart)= 0.02665227 RMS(Int)= 0.10108418 Iteration 12 RMS(Cart)= 0.01267385 RMS(Int)= 0.10195133 Iteration 13 RMS(Cart)= 0.00691642 RMS(Int)= 0.10247558 Iteration 14 RMS(Cart)= 0.00388295 RMS(Int)= 0.10279069 Iteration 15 RMS(Cart)= 0.00217568 RMS(Int)= 0.10297477 Iteration 16 RMS(Cart)= 0.00121767 RMS(Int)= 0.10308040 Iteration 17 RMS(Cart)= 0.00068066 RMS(Int)= 0.10314032 Iteration 18 RMS(Cart)= 0.00038013 RMS(Int)= 0.10317406 Iteration 19 RMS(Cart)= 0.00021216 RMS(Int)= 0.10319299 Iteration 20 RMS(Cart)= 0.00011836 RMS(Int)= 0.10320358 Iteration 21 RMS(Cart)= 0.00006602 RMS(Int)= 0.10320949 Iteration 22 RMS(Cart)= 0.00003683 RMS(Int)= 0.10321279 Iteration 23 RMS(Cart)= 0.00002073 RMS(Int)= 0.10321460 Iteration 24 RMS(Cart)= 0.00001194 RMS(Int)= 0.10321562 Iteration 25 RMS(Cart)= 0.00000692 RMS(Int)= 0.10321621 Iteration 26 RMS(Cart)= 0.00000403 RMS(Int)= 0.10321656 Iteration 27 RMS(Cart)= 0.00000234 RMS(Int)= 0.10321676 Iteration 28 RMS(Cart)= 0.00000136 RMS(Int)= 0.10321687 Iteration 29 RMS(Cart)= 0.00000079 RMS(Int)= 0.10321694 ITry= 4 IFail=0 DXMaxC= 4.53D+00 DCOld= 5.20D+00 DXMaxT= 1.61D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.04893035 RMS(Int)= 0.29572063 Iteration 2 RMS(Cart)= 0.06963179 RMS(Int)= 0.24328046 Iteration 3 RMS(Cart)= 0.07235623 RMS(Int)= 0.19293221 Iteration 4 RMS(Cart)= 0.07316303 RMS(Int)= 0.14655708 Iteration 5 RMS(Cart)= 0.07138872 RMS(Int)= 0.10722271 Iteration 6 RMS(Cart)= 0.06779257 RMS(Int)= 0.07977462 Iteration 7 RMS(Cart)= 0.06127011 RMS(Int)= 0.07001747 Iteration 8 RMS(Cart)= 0.03822018 RMS(Int)= 0.06983672 Iteration 9 RMS(Cart)= 0.01474830 RMS(Int)= 0.07032843 Iteration 10 RMS(Cart)= 0.00878385 RMS(Int)= 0.07087465 Iteration 11 RMS(Cart)= 0.00522418 RMS(Int)= 0.07128490 Iteration 12 RMS(Cart)= 0.00306551 RMS(Int)= 0.07155569 Iteration 13 RMS(Cart)= 0.00178388 RMS(Int)= 0.07172351 Iteration 14 RMS(Cart)= 0.00103259 RMS(Int)= 0.07182410 Iteration 15 RMS(Cart)= 0.00059576 RMS(Int)= 0.07188329 Iteration 16 RMS(Cart)= 0.00034305 RMS(Int)= 0.07191775 Iteration 17 RMS(Cart)= 0.00019731 RMS(Int)= 0.07193770 Iteration 18 RMS(Cart)= 0.00011340 RMS(Int)= 0.07194920 Iteration 19 RMS(Cart)= 0.00006515 RMS(Int)= 0.07195583 Iteration 20 RMS(Cart)= 0.00003742 RMS(Int)= 0.07195964 Iteration 21 RMS(Cart)= 0.00002149 RMS(Int)= 0.07196183 Iteration 22 RMS(Cart)= 0.00001234 RMS(Int)= 0.07196308 Iteration 23 RMS(Cart)= 0.00000709 RMS(Int)= 0.07196381 Iteration 24 RMS(Cart)= 0.00000407 RMS(Int)= 0.07196422 Iteration 25 RMS(Cart)= 0.00000234 RMS(Int)= 0.07196446 Iteration 26 RMS(Cart)= 0.00000134 RMS(Int)= 0.07196460 Iteration 27 RMS(Cart)= 0.00000077 RMS(Int)= 0.07196468 ITry= 5 IFail=0 DXMaxC= 3.75D+00 DCOld= 4.53D+00 DXMaxT= 1.61D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.04423455 RMS(Int)= 0.23558649 Iteration 2 RMS(Cart)= 0.07000139 RMS(Int)= 0.18314387 Iteration 3 RMS(Cart)= 0.07275262 RMS(Int)= 0.13290693 Iteration 4 RMS(Cart)= 0.07371393 RMS(Int)= 0.08759053 Iteration 5 RMS(Cart)= 0.07145660 RMS(Int)= 0.05475017 Iteration 6 RMS(Cart)= 0.05024248 RMS(Int)= 0.04587018 Iteration 7 RMS(Cart)= 0.01153961 RMS(Int)= 0.04573262 Iteration 8 RMS(Cart)= 0.00556412 RMS(Int)= 0.04589384 Iteration 9 RMS(Cart)= 0.00361507 RMS(Int)= 0.04607467 Iteration 10 RMS(Cart)= 0.00232910 RMS(Int)= 0.04622226 Iteration 11 RMS(Cart)= 0.00149471 RMS(Int)= 0.04632977 Iteration 12 RMS(Cart)= 0.00095672 RMS(Int)= 0.04640382 Iteration 13 RMS(Cart)= 0.00061133 RMS(Int)= 0.04645328 Iteration 14 RMS(Cart)= 0.00039020 RMS(Int)= 0.04648571 Iteration 15 RMS(Cart)= 0.00024888 RMS(Int)= 0.04650675 Iteration 16 RMS(Cart)= 0.00015867 RMS(Int)= 0.04652031 Iteration 17 RMS(Cart)= 0.00010113 RMS(Int)= 0.04652901 Iteration 18 RMS(Cart)= 0.00006444 RMS(Int)= 0.04653458 Iteration 19 RMS(Cart)= 0.00004106 RMS(Int)= 0.04653813 Iteration 20 RMS(Cart)= 0.00002616 RMS(Int)= 0.04654040 Iteration 21 RMS(Cart)= 0.00001667 RMS(Int)= 0.04654185 Iteration 22 RMS(Cart)= 0.00001062 RMS(Int)= 0.04654277 Iteration 23 RMS(Cart)= 0.00000676 RMS(Int)= 0.04654336 Iteration 24 RMS(Cart)= 0.00000431 RMS(Int)= 0.04654374 Iteration 25 RMS(Cart)= 0.00000274 RMS(Int)= 0.04654398 Iteration 26 RMS(Cart)= 0.00000175 RMS(Int)= 0.04654413 Iteration 27 RMS(Cart)= 0.00000111 RMS(Int)= 0.04654423 Iteration 28 RMS(Cart)= 0.00000071 RMS(Int)= 0.04654429 ITry= 6 IFail=0 DXMaxC= 2.90D+00 DCOld= 3.75D+00 DXMaxT= 1.61D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93644 -0.00026 -0.00100 0.04053 0.01856 2.95500 R2 2.86662 0.00012 -0.00020 -0.00264 0.00528 2.87191 R3 2.09155 0.00005 0.00017 -0.00264 -0.00115 2.09040 R4 2.93483 -0.00067 -0.00063 0.00104 -0.00568 2.92915 R5 2.73424 -0.00010 -0.00060 -0.03725 -0.01684 2.71740 R6 2.93736 0.00040 0.00185 -0.09572 -0.04359 2.89377 R7 2.08861 0.00008 -0.00013 0.00118 0.00046 2.08907 R8 2.53635 -0.00021 -0.00013 0.00530 0.01908 2.55543 R9 2.86670 -0.00026 -0.00062 -0.00890 0.00168 2.86838 R10 2.03830 -0.00022 -0.00024 -0.00247 -0.00147 2.03683 R11 2.03846 -0.00024 -0.00024 -0.00107 -0.00078 2.03768 R12 2.09152 0.00005 -0.00007 0.00023 0.00005 2.09157 R13 2.93789 -0.00007 -0.00084 0.05552 0.02721 2.96510 R14 2.93284 -0.00013 -0.00005 -0.01108 -0.01095 2.92189 R15 2.70952 0.00154 0.00143 -0.03857 -0.01687 2.69265 R16 2.72575 0.00182 0.00471 -0.10254 -0.04728 2.67846 R17 2.71951 -0.00031 -0.00131 0.01425 -0.00007 2.71945 R18 2.08861 0.00046 0.00029 0.00596 0.00327 2.09188 R19 2.09049 -0.00002 0.00030 -0.01265 -0.00603 2.08446 R20 2.08251 0.00021 0.00003 0.00946 0.00476 2.08728 R21 2.91670 0.00011 0.00011 -0.00212 -0.01689 2.89981 R22 2.09077 -0.00017 0.00030 -0.02562 -0.01251 2.07826 R23 2.08192 0.00042 0.00020 0.01953 0.00997 2.09189 R24 2.07999 -0.00013 -0.00057 0.01050 0.00468 2.08467 R25 2.08283 -0.00119 -0.00214 0.02720 0.01146 2.09429 A1 1.85380 -0.00003 -0.00117 -0.01182 -0.01958 1.83423 A2 1.93012 -0.00003 0.00048 -0.03073 -0.01479 1.91532 A3 1.89552 -0.00011 -0.00054 0.04593 0.03588 1.93140 A4 1.97407 0.00004 0.00016 0.01376 0.01644 1.99051 A5 1.87466 0.00011 0.00123 -0.02740 -0.01216 1.86251 A6 1.93213 0.00002 -0.00021 0.01139 -0.00466 1.92747 A7 1.90596 0.00023 -0.00039 0.09760 0.08657 1.99253 A8 1.91542 0.00007 0.00023 0.01927 0.01062 1.92604 A9 1.96012 -0.00006 0.00055 -0.04949 -0.04446 1.91566 A10 1.84185 -0.00003 -0.00088 0.03414 -0.05154 1.79031 A11 1.84148 -0.00008 0.00287 -0.17459 -0.06197 1.77951 A12 1.99214 -0.00011 -0.00233 0.07493 0.06294 2.05507 A13 1.99981 0.00006 0.00038 -0.00827 -0.00814 1.99166 A14 2.20103 0.00017 0.00062 -0.00546 -0.00007 2.20097 A15 2.08218 -0.00023 -0.00100 0.01380 0.00813 2.09032 A16 2.00113 0.00004 0.00006 -0.00851 -0.00849 1.99264 A17 2.07967 -0.00004 -0.00029 0.01096 0.00735 2.08702 A18 2.20224 0.00000 0.00023 -0.00224 0.00115 2.20339 A19 1.98057 -0.00022 -0.00158 -0.00539 0.00528 1.98586 A20 1.84720 0.00018 0.00107 -0.01068 -0.01648 1.83072 A21 1.87941 0.00000 -0.00047 0.00553 0.00214 1.88155 A22 1.92783 0.00002 0.00079 -0.02444 -0.01194 1.91589 A23 1.92835 0.00024 0.00093 0.00982 -0.00439 1.92396 A24 1.89692 -0.00022 -0.00076 0.02656 0.02654 1.92346 A25 1.91749 0.00043 -0.00458 0.11270 -0.27500 1.64248 A26 1.91765 0.00013 -0.00586 0.09275 -0.29558 1.62207 A27 1.91636 -0.00018 -0.00043 -0.01214 -0.00824 1.90812 A28 1.84471 -0.00012 -0.00248 0.05777 -0.04115 1.80356 A29 1.99349 -0.00017 -0.00330 0.09702 0.07592 2.06941 A30 1.91050 0.00043 -0.00103 0.16004 0.11903 2.02953 A31 1.95546 0.00002 0.00115 -0.07026 -0.05354 1.90192 A32 1.83698 0.00005 0.00610 -0.22480 -0.08478 1.75221 A33 1.89807 0.00001 -0.00002 0.01865 0.00802 1.90609 A34 1.91383 0.00014 0.00051 -0.00152 -0.00166 1.91217 A35 1.92067 0.00003 -0.00002 -0.00318 0.00245 1.92312 A36 1.86782 -0.00006 0.00045 -0.04231 -0.01998 1.84784 A37 1.92723 0.00010 -0.00064 0.03985 0.01359 1.94082 A38 1.93518 -0.00021 -0.00026 -0.01182 -0.00294 1.93224 A39 1.91944 0.00002 0.00030 -0.01085 -0.00244 1.91700 A40 1.90109 -0.00006 -0.00117 0.03927 0.01765 1.91874 A41 1.91220 0.00014 0.00142 -0.03348 -0.01641 1.89579 A42 1.92806 0.00010 -0.00103 0.04357 0.01511 1.94318 A43 1.93556 -0.00020 -0.00021 -0.00777 -0.00031 1.93526 A44 1.86649 0.00001 0.00069 -0.03063 -0.01404 1.85246 A45 1.89436 -0.00034 -0.00376 0.08246 -0.17161 1.72275 A46 1.89707 -0.00050 0.00073 -0.09167 0.02011 1.91718 A47 1.88360 0.00044 -0.00070 0.09155 0.07141 1.95502 A48 1.88206 0.00035 0.00470 -0.16776 -0.01133 1.87072 A49 1.88418 0.00042 -0.00112 0.13417 0.09241 1.97658 A50 2.01953 -0.00038 -0.00025 -0.03846 -0.01908 2.00045 D1 -2.97269 -0.00008 -0.00206 -0.10887 -0.01141 -2.98409 D2 -0.96153 0.00005 -0.00320 -0.00253 -0.01721 -0.97874 D3 1.27412 -0.00008 -0.00570 0.07422 0.03996 1.31408 D4 1.16235 -0.00008 -0.00179 -0.09996 -0.01067 1.15168 D5 -3.10968 0.00004 -0.00293 0.00638 -0.01647 -3.12615 D6 -0.87403 -0.00009 -0.00543 0.08313 0.04070 -0.83333 D7 -0.96106 -0.00002 -0.00148 -0.12460 -0.01874 -0.97980 D8 1.05009 0.00011 -0.00263 -0.01826 -0.02454 1.02555 D9 -2.99744 -0.00002 -0.00512 0.05849 0.03263 -2.96481 D10 1.02342 0.00005 0.00049 -0.00220 0.01077 1.03420 D11 -2.13518 -0.00004 0.00019 0.01027 0.01135 -2.12382 D12 -3.13951 0.00001 0.00039 -0.04012 -0.01113 3.13254 D13 -0.01492 -0.00008 0.00009 -0.02765 -0.01056 -0.02548 D14 -1.00231 0.00014 0.00110 -0.03620 -0.01516 -1.01747 D15 2.12227 0.00005 0.00081 -0.02373 -0.01458 2.10769 D16 -1.03925 -0.00014 -0.00250 0.07614 0.04658 -0.99267 D17 1.07605 -0.00004 -0.00432 0.14792 0.07522 1.15127 D18 3.11221 0.00001 -0.00337 0.11470 0.05902 -3.11196 D19 0.95877 -0.00017 -0.00351 0.07117 0.03502 0.99380 D20 3.07407 -0.00008 -0.00533 0.14295 0.06366 3.13774 D21 -1.17295 -0.00003 -0.00438 0.10973 0.04746 -1.12549 D22 3.12176 -0.00004 -0.00262 0.07720 0.04441 -3.11702 D23 -1.04613 0.00005 -0.00444 0.14898 0.07305 -0.97308 D24 0.99003 0.00010 -0.00348 0.11576 0.05684 1.04688 D25 2.14914 -0.00017 0.02531 -1.50264 -0.67850 1.47064 D26 0.09120 -0.00035 0.02570 -1.59239 -0.70425 -0.61305 D27 -2.02368 -0.00017 0.02741 -1.60926 -0.72450 -2.74817 D28 -0.01353 0.00010 0.00464 -0.01257 -0.00208 -0.01562 D29 -2.07251 -0.00025 0.00741 -0.22717 -0.11484 -2.18734 D30 2.19982 -0.00015 0.00328 -0.04118 -0.02191 2.17791 D31 2.03804 0.00039 0.00381 0.13048 0.07588 2.11391 D32 -0.02094 0.00004 0.00659 -0.08412 -0.03688 -0.05781 D33 -2.03179 0.00013 0.00246 0.10187 0.05605 -1.97574 D34 -2.23133 0.00021 0.00553 -0.02089 -0.00182 -2.23316 D35 1.99288 -0.00014 0.00831 -0.23549 -0.11458 1.87830 D36 -0.01798 -0.00004 0.00418 -0.04950 -0.02165 -0.03963 D37 0.00009 -0.00013 0.00023 0.00403 0.00193 0.00203 D38 -3.12310 -0.00004 0.00056 -0.00961 0.00125 -3.12185 D39 3.12203 -0.00008 -0.00001 0.00773 -0.00215 3.11988 D40 -0.00116 0.00002 0.00032 -0.00590 -0.00283 -0.00400 D41 3.13914 0.00007 -0.00033 0.02158 0.00171 3.14085 D42 -1.02722 0.00008 0.00042 -0.01927 -0.02105 -1.04827 D43 0.99913 -0.00009 -0.00015 0.00864 0.00228 1.00141 D44 0.01576 0.00002 -0.00013 0.01836 0.00559 0.02135 D45 2.13258 0.00002 0.00063 -0.02248 -0.01717 2.11542 D46 -2.12425 -0.00014 0.00005 0.00542 0.00616 -2.11809 D47 0.98198 -0.00010 -0.00355 0.02754 0.02365 1.00563 D48 2.99966 -0.00010 -0.00733 0.18120 0.03889 3.03855 D49 -1.25260 0.00025 0.00028 -0.03724 -0.02867 -1.28127 D50 3.13252 -0.00025 -0.00433 -0.00002 0.01316 -3.13750 D51 -1.13299 -0.00025 -0.00811 0.15364 0.02840 -1.10459 D52 0.89794 0.00010 -0.00050 -0.06480 -0.03916 0.85878 D53 -1.03245 -0.00009 -0.00318 0.01396 0.01721 -1.01524 D54 0.98522 -0.00009 -0.00696 0.16762 0.03245 1.01768 D55 3.01615 0.00026 0.00065 -0.05081 -0.03510 2.98104 D56 -3.05814 -0.00008 -0.00144 -0.03182 -0.01520 -3.07334 D57 1.18809 -0.00008 -0.00226 0.00918 0.00516 1.19325 D58 -0.94501 0.00007 -0.00225 0.02700 0.00833 -0.93668 D59 1.05321 0.00004 0.00025 -0.03513 -0.02038 1.03282 D60 -0.98374 0.00004 -0.00057 0.00587 -0.00003 -0.98377 D61 -3.11685 0.00019 -0.00057 0.02369 0.00314 -3.11371 D62 -1.06468 0.00002 -0.00082 -0.02813 -0.01996 -1.08464 D63 -3.10163 0.00002 -0.00163 0.01287 0.00040 -3.10123 D64 1.04844 0.00017 -0.00163 0.03069 0.00357 1.05201 D65 -0.12902 0.00052 -0.04992 2.71495 1.25033 1.12132 D66 1.91357 0.00049 -0.04603 2.51042 1.16083 3.07440 D67 -2.16679 -0.00003 -0.04632 2.46338 1.20217 -0.96463 D68 -0.05637 0.00026 -0.03663 1.72691 0.74909 0.69272 D69 -2.11926 0.00031 -0.03428 1.62799 0.72170 -1.39756 D70 2.05924 0.00003 -0.03868 1.75555 0.77845 2.83769 D71 0.11479 -0.00054 0.05409 -2.77369 -1.27279 -1.15800 D72 -1.93739 0.00004 0.05275 -2.61786 -1.21042 3.13538 D73 2.15220 0.00002 0.05077 -2.54943 -1.24044 0.91176 D74 -0.00957 0.00001 0.00391 -0.06621 -0.02923 -0.03881 D75 -2.10863 0.00001 0.00582 -0.13590 -0.05963 -2.16826 D76 2.10823 0.00006 0.00575 -0.12065 -0.05158 2.05665 D77 2.08599 0.00010 0.00347 -0.01968 -0.00873 2.07726 D78 -0.01307 0.00010 0.00538 -0.08937 -0.03913 -0.05220 D79 -2.07939 0.00016 0.00531 -0.07412 -0.03108 -2.11047 D80 -2.12999 -0.00005 0.00345 -0.05435 -0.02684 -2.15683 D81 2.05414 -0.00005 0.00537 -0.12404 -0.05723 1.99690 D82 -0.01219 0.00001 0.00529 -0.10879 -0.04918 -0.06137 Item Value Threshold Converged? Maximum Force 0.001816 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 2.897571 0.001800 NO RMS Displacement 0.363923 0.001200 NO Predicted change in Energy=-2.797839D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.835639 0.891954 -0.061728 2 6 0 0.600080 0.422665 -0.897415 3 6 0 1.799643 -1.243155 1.061312 4 6 0 1.763087 0.097810 1.231990 5 6 0 1.908510 -1.681088 -0.387938 6 1 0 1.938749 -2.779429 -0.521223 7 1 0 1.796466 1.988384 0.079585 8 1 0 1.705174 0.619232 2.174051 9 1 0 1.779553 -1.983847 1.844077 10 8 0 0.589141 0.903375 -2.252630 11 8 0 0.550129 -1.256383 -2.489117 12 6 0 0.628689 -1.097108 -1.082905 13 6 0 3.181084 -1.034969 -0.982765 14 1 0 3.245359 -1.281096 -2.056083 15 1 0 4.076158 -1.483182 -0.515911 16 6 0 3.156694 0.483397 -0.762098 17 1 0 3.261318 1.027526 -1.712078 18 1 0 4.006239 0.803781 -0.128824 19 6 0 1.426215 -0.142309 -2.738593 20 1 0 1.538385 -0.054470 -3.832512 21 1 0 2.381445 -0.203301 -2.179992 22 1 0 -0.253444 -1.685820 -0.765639 23 1 0 -0.321911 0.873798 -0.486904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563717 0.000000 3 C 2.412717 2.837344 0.000000 4 C 1.519748 2.447955 1.352278 0.000000 5 C 2.594661 2.529294 1.517881 2.410351 0.000000 6 H 3.701462 3.490983 2.209956 3.373888 1.106812 7 H 1.106194 2.199396 3.377373 2.214368 3.700832 8 H 2.256127 3.270134 2.171544 1.078293 3.449146 9 H 3.450431 3.833828 1.077845 2.169843 2.256144 10 O 2.520702 1.437988 4.129785 3.764261 3.449240 11 O 3.487134 2.314134 3.763909 4.141467 2.537819 12 C 2.540846 1.531318 2.447474 2.841378 1.569061 13 C 2.524195 2.965394 2.475878 2.863398 1.546200 14 H 3.269083 3.353030 3.436522 3.861339 2.174825 15 H 3.296585 3.982577 2.779885 3.302271 2.180423 16 C 1.550039 2.560913 2.854364 2.463170 2.526451 17 H 2.185085 2.848109 3.870940 3.431706 3.304546 18 H 2.173425 3.512534 3.236577 2.716972 3.262235 19 C 2.898782 2.095623 3.973738 3.992076 2.850618 20 H 3.899088 3.118152 5.042890 5.071771 3.827266 21 H 2.446329 2.282564 3.453381 3.480611 2.370438 22 H 3.391854 2.278503 2.783679 3.352351 2.194704 23 H 2.199120 1.105490 3.373345 2.811400 3.392936 6 7 8 9 10 6 H 0.000000 7 H 4.807625 0.000000 8 H 4.343957 2.503937 0.000000 9 H 2.500588 4.346533 2.624965 0.000000 10 O 4.287454 2.841497 4.574033 5.151325 0.000000 11 O 2.849657 4.322048 5.157248 4.562594 2.173018 12 C 2.204983 3.497906 3.835676 3.267725 2.317704 13 C 2.190789 3.490906 3.857484 3.294799 3.476766 14 H 2.511578 4.165318 4.886456 4.225363 3.444712 15 H 2.499760 4.195639 4.156634 3.330856 4.568494 16 C 3.491053 2.196278 3.278160 3.843952 2.998399 17 H 4.202408 2.505813 4.205983 4.889810 2.729128 18 H 4.155464 2.515913 3.260704 4.076927 4.024553 19 C 3.483364 3.552333 4.979141 4.951463 1.424890 20 H 4.307009 4.420901 6.046528 6.000361 2.077152 21 H 3.095792 3.201776 4.482365 4.441368 2.107691 22 H 2.461998 4.291423 4.217965 3.321524 3.102422 23 H 4.296258 2.459824 3.354782 4.244498 1.987129 11 12 13 14 15 11 O 0.000000 12 C 1.417382 0.000000 13 C 3.039744 2.555115 0.000000 14 H 2.729907 2.797836 1.103050 0.000000 15 H 4.046957 3.515051 1.104539 1.761589 0.000000 16 C 3.578214 2.998621 1.534512 2.189908 2.184824 17 H 3.629129 3.441027 2.189114 2.334166 2.898006 18 H 4.664756 3.991427 2.188858 2.939384 2.320544 19 C 1.439071 2.070988 2.638056 2.252096 3.709509 20 H 2.055712 3.078145 3.432331 2.752103 4.413769 21 H 2.135008 2.252697 1.662662 1.386847 2.698021 22 H 1.949493 1.106977 3.502390 3.751089 4.341530 23 H 3.050735 2.267891 4.019981 4.453236 4.989911 16 17 18 19 20 16 C 0.000000 17 H 1.099766 0.000000 18 H 1.106981 1.763990 0.000000 19 C 2.700481 2.406211 3.789789 0.000000 20 H 3.512217 2.938615 4.532571 1.103157 0.000000 21 H 1.755844 1.583684 2.803829 1.108251 1.861109 22 H 4.041604 4.539994 4.974791 3.015995 3.908665 23 H 3.511245 3.790016 4.343502 3.026306 3.938969 21 22 23 21 H 0.000000 22 H 3.337798 0.000000 23 H 3.366723 2.575660 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 -0.753777 1.286129 -0.124789 2 6 0 0.475988 0.725292 -0.911142 3 6 0 -1.931562 -0.753150 -0.649546 4 6 0 -1.962238 0.596041 -0.735556 5 6 0 -0.697208 -1.302535 0.042199 6 1 0 -0.678114 -2.407089 0.110229 7 1 0 -0.776626 2.389225 -0.204296 8 1 0 -2.750650 1.189383 -1.170373 9 1 0 -2.693733 -1.429484 -1.000855 10 8 0 1.749189 1.096320 -0.355166 11 8 0 1.804134 -1.075744 -0.321642 12 6 0 0.508834 -0.803448 -0.828621 13 6 0 -0.629962 -0.678473 1.455265 14 1 0 0.297312 -1.007761 1.953717 15 1 0 -1.459266 -1.068705 2.071690 16 6 0 -0.696579 0.851755 1.362043 17 1 0 0.166438 1.320717 1.856776 18 1 0 -1.595560 1.239760 1.878466 19 6 0 1.759689 0.033598 0.593951 20 1 0 2.713065 0.036534 1.148947 21 1 0 0.853829 0.037866 1.232401 22 1 0 0.537010 -1.383953 -1.770755 23 1 0 0.520606 1.187650 -1.914308 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9898800 1.2622044 1.1783733 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 395.7062241015 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:\computaional year 3\exercise 2\EXO\exodioxole.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999577 0.019856 0.020000 -0.007116 Ang= 3.33 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) = -0.191776033595E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9995 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 -0.003636644 0.000707746 0.005173546 2 6 -0.025379449 0.036672676 0.035919819 3 6 0.001623915 0.012103143 0.000144139 4 6 0.000630013 -0.010476832 -0.002620405 5 6 -0.005476109 -0.005597489 0.004372746 6 1 -0.000107731 -0.000353832 0.001295042 7 1 0.000201079 0.000019365 0.001401181 8 1 -0.000349842 -0.000401806 -0.000720288 9 1 -0.000525738 0.000184078 -0.000627964 10 8 0.019302341 0.018644212 0.007474422 11 8 0.029356130 -0.015487910 -0.005882262 12 6 -0.029227301 -0.046321355 0.041919437 13 6 0.026033713 -0.028074675 0.036807842 14 1 0.012004418 -0.011783588 -0.003592557 15 1 0.000848187 -0.000366877 0.001036378 16 6 0.016680107 0.019469150 0.033189661 17 1 0.004951006 0.007412324 -0.001695339 18 1 0.000579210 -0.000420539 -0.000359552 19 6 -0.022745842 0.011922213 -0.112968550 20 1 -0.002361284 0.002349320 0.002303221 21 1 -0.015410986 0.010183567 -0.055797967 22 1 -0.004142664 0.004285481 0.008904197 23 1 -0.002846529 -0.004668370 0.004323254 ------------------------------------------------------------------- Cartesian Forces: Max 0.112968550 RMS 0.021655167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.100601318 RMS 0.025865694 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 11 10 DE= 9.35D-02 DEPred=-2.80D-02 R=-3.34D+00 Trust test=-3.34D+00 RLast= 3.54D+00 DXMaxT set to 8.03D-01 ITU= -1 1 1 1 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 -0.54746. Iteration 1 RMS(Cart)= 0.07700637 RMS(Int)= 0.09918486 Iteration 2 RMS(Cart)= 0.07952782 RMS(Int)= 0.04917734 Iteration 3 RMS(Cart)= 0.06578491 RMS(Int)= 0.01393128 Iteration 4 RMS(Cart)= 0.00951418 RMS(Int)= 0.01190045 Iteration 5 RMS(Cart)= 0.00016547 RMS(Int)= 0.01189925 Iteration 6 RMS(Cart)= 0.00000193 RMS(Int)= 0.01189925 Iteration 7 RMS(Cart)= 0.00000001 RMS(Int)= 0.01189925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95500 0.03987 -0.01016 0.00000 -0.00946 2.94554 R2 2.87191 -0.00479 -0.00289 0.00000 -0.00539 2.86652 R3 2.09040 0.00019 0.00063 0.00000 0.00063 2.09103 R4 2.92915 0.01401 0.00311 0.00000 0.00457 2.93372 R5 2.71740 0.08057 0.00922 0.00000 0.00812 2.72552 R6 2.89377 0.05741 0.02386 0.00000 0.02387 2.91764 R7 2.08907 0.00207 -0.00025 0.00000 -0.00025 2.08882 R8 2.55543 -0.01985 -0.01045 0.00000 -0.01635 2.53908 R9 2.86838 -0.00561 -0.00092 0.00000 -0.00331 2.86507 R10 2.03683 -0.00057 0.00080 0.00000 0.00080 2.03764 R11 2.03768 -0.00080 0.00043 0.00000 0.00043 2.03810 R12 2.09157 0.00019 -0.00003 0.00000 -0.00003 2.09154 R13 2.96510 0.04335 -0.01490 0.00000 -0.01436 2.95073 R14 2.92189 0.01300 0.00599 0.00000 0.00732 2.92921 R15 2.69265 0.00823 0.00923 0.00000 0.01010 2.70275 R16 2.67846 0.08859 0.02589 0.00000 0.02596 2.70442 R17 2.71945 0.01359 0.00004 0.00000 0.00216 2.72161 R18 2.09188 0.00357 -0.00179 0.00000 -0.00179 2.09009 R19 2.08446 0.00682 0.00330 0.00000 0.00330 2.08776 R20 2.08728 0.00127 -0.00261 0.00000 -0.00261 2.08467 R21 2.89981 0.03917 0.00925 0.00000 0.01333 2.91313 R22 2.07826 0.00560 0.00685 0.00000 0.00685 2.08511 R23 2.09189 0.00012 -0.00546 0.00000 -0.00546 2.08643 R24 2.08467 -0.00234 -0.00256 0.00000 -0.00256 2.08210 R25 2.09429 -0.04197 -0.00628 0.00000 -0.00628 2.08801 A1 1.83423 -0.01434 0.01072 0.00000 0.01482 1.84905 A2 1.91532 -0.01245 0.00810 0.00000 0.00763 1.92295 A3 1.93140 0.04955 -0.01965 0.00000 -0.02328 1.90812 A4 1.99051 0.00503 -0.00900 0.00000 -0.01201 1.97850 A5 1.86251 -0.02302 0.00665 0.00000 0.00661 1.86912 A6 1.92747 -0.00285 0.00255 0.00000 0.00546 1.93292 A7 1.99253 0.06616 -0.04740 0.00000 -0.06128 1.93125 A8 1.92604 -0.01605 -0.00582 0.00000 -0.00639 1.91965 A9 1.91566 -0.01612 0.02434 0.00000 0.02953 1.94519 A10 1.79031 -0.02156 0.02822 0.00000 0.05061 1.84093 A11 1.77951 -0.02158 0.03393 0.00000 0.02698 1.80649 A12 2.05507 0.01591 -0.03446 0.00000 -0.04138 2.01369 A13 1.99166 0.00784 0.00446 0.00000 0.00572 1.99738 A14 2.20097 -0.00365 0.00004 0.00000 -0.00056 2.20041 A15 2.09032 -0.00422 -0.00445 0.00000 -0.00509 2.08523 A16 1.99264 0.00862 0.00465 0.00000 0.00581 1.99845 A17 2.08702 -0.00426 -0.00402 0.00000 -0.00461 2.08241 A18 2.20339 -0.00436 -0.00063 0.00000 -0.00118 2.20221 A19 1.98586 0.00571 -0.00289 0.00000 -0.00597 1.97989 A20 1.83072 -0.01809 0.00902 0.00000 0.01310 1.84382 A21 1.88155 -0.02070 -0.00117 0.00000 -0.00111 1.88044 A22 1.91589 -0.00813 0.00654 0.00000 0.00618 1.92206 A23 1.92396 -0.00603 0.00240 0.00000 0.00536 1.92932 A24 1.92346 0.04912 -0.01453 0.00000 -0.01828 1.90518 A25 1.64248 0.09771 0.15055 0.00000 0.22688 1.86936 A26 1.62207 0.10060 0.16182 0.00000 0.24026 1.86234 A27 1.90812 -0.00791 0.00451 0.00000 0.00437 1.91249 A28 1.80356 -0.03134 0.02253 0.00000 0.04523 1.84879 A29 2.06941 0.01346 -0.04156 0.00000 -0.04916 2.02024 A30 2.02953 0.06380 -0.06516 0.00000 -0.07955 1.94998 A31 1.90192 -0.02077 0.02931 0.00000 0.03432 1.93624 A32 1.75221 -0.01042 0.04641 0.00000 0.03937 1.79158 A33 1.90609 0.00348 -0.00439 0.00000 -0.00400 1.90210 A34 1.91217 0.00130 0.00091 0.00000 0.00139 1.91356 A35 1.92312 -0.00788 -0.00134 0.00000 -0.00269 1.92043 A36 1.84784 -0.00535 0.01094 0.00000 0.01071 1.85855 A37 1.94082 0.00106 -0.00744 0.00000 -0.00557 1.93525 A38 1.93224 0.00760 0.00161 0.00000 0.00056 1.93279 A39 1.91700 -0.00278 0.00134 0.00000 0.00035 1.91735 A40 1.91874 0.00241 -0.00966 0.00000 -0.00937 1.90938 A41 1.89579 -0.00068 0.00898 0.00000 0.00935 1.90513 A42 1.94318 0.00065 -0.00827 0.00000 -0.00647 1.93671 A43 1.93526 0.00280 0.00017 0.00000 -0.00099 1.93427 A44 1.85246 -0.00234 0.00768 0.00000 0.00749 1.85995 A45 1.72275 -0.03429 0.09395 0.00000 0.16213 1.88488 A46 1.91718 0.03377 -0.01101 0.00000 -0.02496 1.89221 A47 1.95502 -0.01235 -0.03909 0.00000 -0.05594 1.89908 A48 1.87072 0.03846 0.00620 0.00000 -0.00900 1.86173 A49 1.97658 -0.00500 -0.05059 0.00000 -0.06700 1.90958 A50 2.00045 -0.01909 0.01045 0.00000 0.01203 2.01248 D1 -2.98409 -0.01021 0.00624 0.00000 -0.00864 -2.99273 D2 -0.97874 -0.00719 0.00942 0.00000 0.01303 -0.96571 D3 1.31408 -0.01192 -0.02188 0.00000 -0.02372 1.29036 D4 1.15168 -0.00068 0.00584 0.00000 -0.00758 1.14410 D5 -3.12615 0.00234 0.00901 0.00000 0.01409 -3.11206 D6 -0.83333 -0.00239 -0.02228 0.00000 -0.02267 -0.85600 D7 -0.97980 -0.02147 0.01026 0.00000 -0.00414 -0.98394 D8 1.02555 -0.01845 0.01343 0.00000 0.01753 1.04308 D9 -2.96481 -0.02318 -0.01786 0.00000 -0.01922 -2.98404 D10 1.03420 0.02215 -0.00590 0.00000 -0.00887 1.02533 D11 -2.12382 0.02186 -0.00621 0.00000 -0.00765 -2.13148 D12 3.13254 0.00000 0.00610 0.00000 0.00358 3.13612 D13 -0.02548 -0.00029 0.00578 0.00000 0.00479 -0.02069 D14 -1.01747 -0.01692 0.00830 0.00000 0.00753 -1.00994 D15 2.10769 -0.01720 0.00798 0.00000 0.00874 2.11644 D16 -0.99267 0.01017 -0.02550 0.00000 -0.02925 -1.02192 D17 1.15127 0.01073 -0.04118 0.00000 -0.04323 1.10805 D18 -3.11196 0.00887 -0.03231 0.00000 -0.03417 3.13706 D19 0.99380 0.00525 -0.01917 0.00000 -0.01985 0.97395 D20 3.13774 0.00582 -0.03485 0.00000 -0.03383 3.10391 D21 -1.12549 0.00396 -0.02598 0.00000 -0.02477 -1.15026 D22 -3.11702 -0.00545 -0.02431 0.00000 -0.02692 3.13924 D23 -0.97308 -0.00489 -0.03999 0.00000 -0.04090 -1.01398 D24 1.04688 -0.00675 -0.03112 0.00000 -0.03185 1.01503 D25 1.47064 0.01524 0.37145 0.00000 0.36437 1.83501 D26 -0.61305 0.01479 0.38555 0.00000 0.37271 -0.24033 D27 -2.74817 0.01438 0.39663 0.00000 0.38571 -2.36247 D28 -0.01562 0.00059 0.00114 0.00000 0.00128 -0.01434 D29 -2.18734 -0.05235 0.06287 0.00000 0.06696 -2.12038 D30 2.17791 -0.02481 0.01199 0.00000 0.01291 2.19082 D31 2.11391 0.05800 -0.04154 0.00000 -0.04520 2.06871 D32 -0.05781 0.00506 0.02019 0.00000 0.02049 -0.03733 D33 -1.97574 0.03260 -0.03069 0.00000 -0.03357 -2.00931 D34 -2.23316 0.02485 0.00100 0.00000 0.00048 -2.23268 D35 1.87830 -0.02809 0.06273 0.00000 0.06616 1.94446 D36 -0.03963 -0.00055 0.01185 0.00000 0.01211 -0.02752 D37 0.00203 0.00209 -0.00106 0.00000 -0.00100 0.00103 D38 -3.12185 0.00239 -0.00068 0.00000 -0.00228 -3.12413 D39 3.11988 0.00065 0.00118 0.00000 0.00288 3.12276 D40 -0.00400 0.00095 0.00155 0.00000 0.00160 -0.00240 D41 3.14085 -0.00121 -0.00094 0.00000 0.00166 -3.14067 D42 -1.04827 -0.01997 0.01152 0.00000 0.01458 -1.03369 D43 1.00141 0.01779 -0.00125 0.00000 -0.00044 1.00098 D44 0.02135 0.00014 -0.00306 0.00000 -0.00199 0.01936 D45 2.11542 -0.01862 0.00940 0.00000 0.01092 2.12634 D46 -2.11809 0.01914 -0.00337 0.00000 -0.00409 -2.12218 D47 1.00563 0.00608 -0.01295 0.00000 -0.01680 0.98883 D48 3.03855 0.00077 -0.02129 0.00000 -0.00627 3.03228 D49 -1.28127 0.01041 0.01569 0.00000 0.01800 -1.26327 D50 -3.13750 -0.00233 -0.00720 0.00000 -0.01258 3.13310 D51 -1.10459 -0.00765 -0.01555 0.00000 -0.00205 -1.10664 D52 0.85878 0.00200 0.02144 0.00000 0.02222 0.88100 D53 -1.01524 0.01669 -0.00942 0.00000 -0.01374 -1.02898 D54 1.01768 0.01138 -0.01777 0.00000 -0.00321 1.01446 D55 2.98104 0.02102 0.01922 0.00000 0.02105 3.00210 D56 -3.07334 -0.00857 0.00832 0.00000 0.00738 -3.06596 D57 1.19325 -0.00484 -0.00283 0.00000 -0.00398 1.18927 D58 -0.93668 -0.01005 -0.00456 0.00000 -0.00384 -0.94052 D59 1.03282 0.00210 0.01116 0.00000 0.01211 1.04493 D60 -0.98377 0.00584 0.00001 0.00000 0.00075 -0.98302 D61 -3.11371 0.00062 -0.00172 0.00000 0.00089 -3.11282 D62 -1.08464 -0.01598 0.01093 0.00000 0.01288 -1.07176 D63 -3.10123 -0.01224 -0.00022 0.00000 0.00152 -3.09972 D64 1.05201 -0.01746 -0.00195 0.00000 0.00166 1.05367 D65 1.12132 -0.07576 -0.68450 0.00000 -0.68288 0.43844 D66 3.07440 -0.03814 -0.63550 0.00000 -0.62505 2.44935 D67 -0.96463 -0.04609 -0.65813 0.00000 -0.66815 -1.63277 D68 0.69272 -0.01765 -0.41010 0.00000 -0.39445 0.29827 D69 -1.39756 -0.02116 -0.39510 0.00000 -0.38570 -1.78326 D70 2.83769 -0.01877 -0.42616 0.00000 -0.41343 2.42426 D71 -1.15800 0.07583 0.69680 0.00000 0.69504 -0.46296 D72 3.13538 0.04121 0.66265 0.00000 0.65400 -2.49381 D73 0.91176 0.03980 0.67909 0.00000 0.68978 1.60154 D74 -0.03881 0.00237 0.01600 0.00000 0.01602 -0.02279 D75 -2.16826 0.00079 0.03264 0.00000 0.03186 -2.13640 D76 2.05665 0.00149 0.02824 0.00000 0.02728 2.08393 D77 2.07726 0.00214 0.00478 0.00000 0.00554 2.08280 D78 -0.05220 0.00056 0.02142 0.00000 0.02138 -0.03081 D79 -2.11047 0.00126 0.01701 0.00000 0.01680 -2.09367 D80 -2.15683 0.00097 0.01469 0.00000 0.01570 -2.14113 D81 1.99690 -0.00061 0.03133 0.00000 0.03154 2.02845 D82 -0.06137 0.00009 0.02693 0.00000 0.02696 -0.03442 Item Value Threshold Converged? Maximum Force 0.100601 0.000450 NO RMS Force 0.025866 0.000300 NO Maximum Displacement 1.786381 0.001800 NO RMS Displacement 0.220716 0.001200 NO Predicted change in Energy=-9.992016D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.860836 0.881512 0.019133 2 6 0 0.683955 0.426642 -0.896085 3 6 0 1.759166 -1.247230 1.139408 4 6 0 1.721702 0.085861 1.303093 5 6 0 1.934738 -1.698149 -0.297425 6 1 0 1.962448 -2.798519 -0.413263 7 1 0 1.821961 1.976314 0.175011 8 1 0 1.619356 0.609564 2.240356 9 1 0 1.694262 -1.985194 1.922903 10 8 0 0.830587 0.973280 -2.222686 11 8 0 0.828395 -1.334078 -2.484676 12 6 0 0.717526 -1.106407 -1.076140 13 6 0 3.241384 -1.061465 -0.835972 14 1 0 3.349195 -1.313171 -1.906298 15 1 0 4.109930 -1.505610 -0.320880 16 6 0 3.207813 0.466098 -0.631412 17 1 0 3.329810 0.995777 -1.591634 18 1 0 4.039446 0.793705 0.016725 19 6 0 1.263954 -0.093089 -3.071576 20 1 0 0.744175 -0.001264 -4.038720 21 1 0 2.367494 -0.079649 -3.125304 22 1 0 -0.215284 -1.641220 -0.817022 23 1 0 -0.280449 0.842056 -0.550877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558711 0.000000 3 C 2.407674 2.846253 0.000000 4 C 1.516896 2.455491 1.343624 0.000000 5 C 2.600062 2.537241 1.516127 2.406187 0.000000 6 H 3.706740 3.502760 2.204225 3.365039 1.106798 7 H 1.106527 2.200862 3.365299 2.203732 3.706427 8 H 2.250800 3.278063 2.163172 1.078518 3.444610 9 H 3.445300 3.845044 1.078271 2.161986 2.251683 10 O 2.468924 1.442284 4.134803 3.743357 3.473084 11 O 3.499119 2.375840 3.742707 4.142634 2.478025 12 C 2.541378 1.543951 2.452243 2.844402 1.561461 13 C 2.532247 2.959480 2.476611 2.863807 1.550072 14 H 3.277061 3.339309 3.436403 3.860857 2.176550 15 H 3.297330 3.975144 2.779441 3.297530 2.183823 16 C 1.552458 2.538005 2.858299 2.468890 2.533029 17 H 2.183006 2.794325 3.867375 3.434153 3.298249 18 H 2.180380 3.496753 3.259679 2.743669 3.276862 19 C 3.295239 2.310688 4.394276 4.402191 3.274460 20 H 4.300278 3.172204 5.421775 5.431217 4.277166 21 H 3.326863 2.839023 4.463303 4.478296 3.286901 22 H 3.372477 2.256309 2.807365 3.351061 2.212650 23 H 2.216206 1.105356 3.373753 2.831545 3.379931 6 7 8 9 10 6 H 0.000000 7 H 4.812987 0.000000 8 H 4.332947 2.484895 0.000000 9 H 2.488190 4.331857 2.615178 0.000000 10 O 4.333774 2.781700 4.546778 5.165696 0.000000 11 O 2.778744 4.361170 5.170037 4.538769 2.322185 12 C 2.202835 3.505471 3.841484 3.274223 2.377488 13 C 2.198117 3.502135 3.858381 3.295186 3.446027 14 H 2.521603 4.181508 4.887125 4.225305 3.416335 15 H 2.508352 4.195773 4.151729 3.331669 4.529444 16 C 3.500893 2.202648 3.284940 3.850220 2.905270 17 H 4.201776 2.521131 4.214139 4.890110 2.577760 18 H 4.171677 2.518106 3.291698 4.105567 3.917140 19 C 3.856667 3.890261 5.369977 5.358176 1.430232 20 H 4.738435 4.777863 6.369132 6.354493 2.062809 21 H 3.861540 3.926407 5.461229 5.437714 2.070135 22 H 2.498977 4.268612 4.216573 3.357361 3.147276 23 H 4.278238 2.496715 3.384419 4.244103 2.011608 11 12 13 14 15 11 O 0.000000 12 C 1.431118 0.000000 13 C 2.935142 2.535658 0.000000 14 H 2.586386 2.767236 1.104797 0.000000 15 H 3.934452 3.498312 1.103158 1.768984 0.000000 16 C 3.512385 2.978605 1.541564 2.193427 2.190406 17 H 3.533104 3.392483 2.193419 2.330371 2.912103 18 H 4.592964 3.979941 2.192180 2.934858 2.325037 19 C 1.440214 2.303728 3.137819 2.682295 4.202515 20 H 2.049034 3.162109 4.197341 3.613094 5.235810 21 H 2.086342 2.824128 2.639827 1.992809 3.596421 22 H 1.991148 1.106030 3.505001 3.741611 4.355689 23 H 3.115233 2.251303 4.013475 4.433564 4.983961 16 17 18 19 20 16 C 0.000000 17 H 1.103390 0.000000 18 H 1.104093 1.769530 0.000000 19 C 3.169492 2.764710 4.245865 0.000000 20 H 4.230566 3.697002 5.285586 1.101802 0.000000 21 H 2.687652 2.105881 3.664767 1.104929 1.864306 22 H 4.024032 4.485696 4.972597 3.109319 3.740234 23 H 3.509388 3.760423 4.357293 3.100581 3.731768 21 22 23 21 H 0.000000 22 H 3.799659 0.000000 23 H 3.806418 2.498347 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 -0.796190 1.294761 -0.078170 2 6 0 0.417698 0.748993 -0.889462 3 6 0 -2.008969 -0.713629 -0.618937 4 6 0 -2.024857 0.628998 -0.668179 5 6 0 -0.766100 -1.303333 0.018377 6 1 0 -0.769930 -2.409687 0.049479 7 1 0 -0.826559 2.399487 -0.133494 8 1 0 -2.818283 1.242148 -1.065324 9 1 0 -2.789106 -1.371056 -0.967999 10 8 0 1.660453 1.162776 -0.285701 11 8 0 1.690776 -1.159163 -0.270733 12 6 0 0.431543 -0.794243 -0.844548 13 6 0 -0.646584 -0.719394 1.449270 14 1 0 0.294929 -1.074951 1.905022 15 1 0 -1.465253 -1.108449 2.078058 16 6 0 -0.683875 0.820795 1.395895 17 1 0 0.222791 1.253699 1.851986 18 1 0 -1.542398 1.212742 1.968902 19 6 0 2.207993 0.019146 0.376021 20 1 0 3.298287 0.013994 0.217274 21 1 0 1.884565 0.030068 1.432498 22 1 0 0.456027 -1.303348 -1.826135 23 1 0 0.461140 1.193890 -1.900398 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9886134 1.2043124 1.1007855 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 390.3586897331 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:\computaional year 3\exercise 2\EXO\exodioxole.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.007779 -0.000945 -0.002437 Ang= 0.94 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999647 -0.011772 -0.023317 0.004949 Ang= -3.05 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) = -0.111900398109 A.U. after 13 cycles NFock= 12 Conv=0.32D-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 -0.000527324 -0.001239656 0.000476216 2 6 0.000696103 0.010440497 0.006994196 3 6 0.000708479 0.001870695 0.000395817 4 6 -0.000367053 -0.001428895 -0.000004004 5 6 -0.001675313 0.000169742 -0.000055661 6 1 -0.000065835 -0.000073619 0.000423405 7 1 0.000176151 0.000024374 0.000188334 8 1 -0.000051431 -0.000077491 -0.000275198 9 1 -0.000140226 -0.000103578 -0.000309146 10 8 -0.002680134 -0.002012127 -0.000368428 11 8 0.002511822 0.006315747 -0.005507823 12 6 -0.000338475 -0.012760181 0.010133902 13 6 0.000489151 -0.001407258 0.001175326 14 1 0.000834529 -0.000342839 -0.000465222 15 1 0.000108639 0.000037581 0.000273753 16 6 -0.000633070 0.001512760 0.001962271 17 1 0.000260291 0.000683215 -0.000455998 18 1 0.000215417 -0.000307793 -0.000277098 19 6 0.004571883 -0.001916736 -0.017719764 20 1 0.000129246 0.001084431 0.001633750 21 1 -0.001112267 -0.000656015 -0.002018179 22 1 -0.001948262 0.001373659 0.002714770 23 1 -0.001162319 -0.001186512 0.001084781 ------------------------------------------------------------------- Cartesian Forces: Max 0.017719764 RMS 0.003613580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012986479 RMS 0.002232507 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 12 10 ITU= 0 -1 1 1 1 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 -0.43909. Iteration 1 RMS(Cart)= 0.05956637 RMS(Int)= 0.00887159 Iteration 2 RMS(Cart)= 0.01149907 RMS(Int)= 0.00206394 Iteration 3 RMS(Cart)= 0.00018627 RMS(Int)= 0.00205763 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00205763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94554 0.00033 -0.00400 0.00000 -0.00381 2.94173 R2 2.86652 0.00031 0.00005 0.00000 -0.00039 2.86612 R3 2.09103 0.00004 0.00023 0.00000 0.00023 2.09126 R4 2.93372 -0.00025 0.00049 0.00000 0.00068 2.93440 R5 2.72552 0.00858 0.00383 0.00000 0.00352 2.72905 R6 2.91764 0.00485 0.00866 0.00000 0.00852 2.92617 R7 2.08882 0.00091 -0.00009 0.00000 -0.00009 2.08873 R8 2.53908 -0.00085 -0.00120 0.00000 -0.00224 2.53684 R9 2.86507 0.00012 0.00072 0.00000 0.00029 2.86536 R10 2.03764 -0.00015 0.00029 0.00000 0.00029 2.03793 R11 2.03810 -0.00027 0.00015 0.00000 0.00015 2.03826 R12 2.09154 0.00003 -0.00001 0.00000 -0.00001 2.09153 R13 2.95073 -0.00031 -0.00564 0.00000 -0.00549 2.94525 R14 2.92921 0.00069 0.00159 0.00000 0.00176 2.93098 R15 2.70275 0.00694 0.00297 0.00000 0.00341 2.70615 R16 2.70442 0.01299 0.00936 0.00000 0.00931 2.71373 R17 2.72161 0.00244 -0.00092 0.00000 -0.00030 2.72131 R18 2.09009 0.00161 -0.00065 0.00000 -0.00065 2.08944 R19 2.08776 0.00061 0.00120 0.00000 0.00120 2.08896 R20 2.08467 0.00020 -0.00095 0.00000 -0.00095 2.08372 R21 2.91313 0.00209 0.00157 0.00000 0.00210 2.91523 R22 2.08511 0.00075 0.00249 0.00000 0.00249 2.08759 R23 2.08643 -0.00009 -0.00198 0.00000 -0.00198 2.08445 R24 2.08210 -0.00140 -0.00093 0.00000 -0.00093 2.08118 R25 2.08801 -0.00102 -0.00228 0.00000 -0.00228 2.08574 A1 1.84905 -0.00071 0.00209 0.00000 0.00276 1.85181 A2 1.92295 -0.00035 0.00315 0.00000 0.00305 1.92600 A3 1.90812 0.00181 -0.00554 0.00000 -0.00607 1.90205 A4 1.97850 0.00044 -0.00195 0.00000 -0.00245 1.97606 A5 1.86912 -0.00090 0.00243 0.00000 0.00246 1.87159 A6 1.93292 -0.00024 -0.00035 0.00000 0.00008 1.93300 A7 1.93125 0.00470 -0.01111 0.00000 -0.01340 1.91786 A8 1.91965 -0.00097 -0.00186 0.00000 -0.00200 1.91765 A9 1.94519 -0.00056 0.00656 0.00000 0.00727 1.95246 A10 1.84093 -0.00287 0.00041 0.00000 0.00413 1.84505 A11 1.80649 -0.00017 0.01536 0.00000 0.01430 1.82079 A12 2.01369 0.00017 -0.00947 0.00000 -0.01037 2.00332 A13 1.99738 0.00056 0.00106 0.00000 0.00123 1.99862 A14 2.20041 0.00000 0.00027 0.00000 0.00019 2.20060 A15 2.08523 -0.00056 -0.00134 0.00000 -0.00142 2.08380 A16 1.99845 0.00054 0.00118 0.00000 0.00133 1.99979 A17 2.08241 -0.00033 -0.00120 0.00000 -0.00128 2.08113 A18 2.20221 -0.00021 0.00001 0.00000 -0.00006 2.20215 A19 1.97989 0.00044 0.00030 0.00000 -0.00021 1.97968 A20 1.84382 -0.00092 0.00149 0.00000 0.00215 1.84597 A21 1.88044 -0.00098 -0.00045 0.00000 -0.00041 1.88003 A22 1.92206 -0.00012 0.00253 0.00000 0.00245 1.92452 A23 1.92932 -0.00008 -0.00043 0.00000 0.00001 1.92933 A24 1.90518 0.00170 -0.00363 0.00000 -0.00418 1.90100 A25 1.86936 0.00869 0.02113 0.00000 0.03477 1.90413 A26 1.86234 0.00876 0.02429 0.00000 0.03838 1.90072 A27 1.91249 0.00001 0.00170 0.00000 0.00165 1.91413 A28 1.84879 -0.00418 -0.00179 0.00000 0.00209 1.85088 A29 2.02024 -0.00037 -0.01175 0.00000 -0.01279 2.00746 A30 1.94998 0.00436 -0.01733 0.00000 -0.01984 1.93014 A31 1.93624 -0.00076 0.00844 0.00000 0.00913 1.94537 A32 1.79158 0.00119 0.01994 0.00000 0.01892 1.81050 A33 1.90210 0.00034 -0.00177 0.00000 -0.00169 1.90040 A34 1.91356 0.00001 0.00012 0.00000 0.00020 1.91376 A35 1.92043 -0.00022 0.00010 0.00000 -0.00014 1.92029 A36 1.85855 -0.00019 0.00407 0.00000 0.00403 1.86258 A37 1.93525 -0.00004 -0.00352 0.00000 -0.00322 1.93203 A38 1.93279 0.00010 0.00105 0.00000 0.00089 1.93369 A39 1.91735 0.00021 0.00092 0.00000 0.00073 1.91808 A40 1.90938 -0.00006 -0.00364 0.00000 -0.00358 1.90580 A41 1.90513 0.00013 0.00310 0.00000 0.00317 1.90831 A42 1.93671 0.00012 -0.00379 0.00000 -0.00350 1.93320 A43 1.93427 -0.00031 0.00057 0.00000 0.00040 1.93467 A44 1.85995 -0.00009 0.00287 0.00000 0.00283 1.86279 A45 1.88488 -0.00962 0.00416 0.00000 0.01600 1.90088 A46 1.89221 0.00152 0.00213 0.00000 -0.00040 1.89182 A47 1.89908 0.00294 -0.00679 0.00000 -0.00963 1.88945 A48 1.86173 0.00364 0.00893 0.00000 0.00634 1.86807 A49 1.90958 0.00153 -0.01116 0.00000 -0.01403 1.89555 A50 2.01248 -0.00081 0.00310 0.00000 0.00323 2.01571 D1 -2.99273 0.00131 0.00880 0.00000 0.00635 -2.98639 D2 -0.96571 0.00000 0.00184 0.00000 0.00236 -0.96335 D3 1.29036 -0.00099 -0.00713 0.00000 -0.00735 1.28301 D4 1.14410 0.00142 0.00801 0.00000 0.00582 1.14992 D5 -3.11206 0.00011 0.00105 0.00000 0.00183 -3.11023 D6 -0.85600 -0.00088 -0.00792 0.00000 -0.00788 -0.86387 D7 -0.98394 0.00076 0.01005 0.00000 0.00772 -0.97622 D8 1.04308 -0.00054 0.00308 0.00000 0.00374 1.04682 D9 -2.98404 -0.00154 -0.00589 0.00000 -0.00597 -2.99001 D10 1.02533 0.00103 -0.00084 0.00000 -0.00127 1.02406 D11 -2.13148 0.00079 -0.00162 0.00000 -0.00181 -2.13329 D12 3.13612 0.00038 0.00332 0.00000 0.00292 3.13904 D13 -0.02069 0.00014 0.00253 0.00000 0.00238 -0.01831 D14 -1.00994 -0.00028 0.00335 0.00000 0.00319 -1.00675 D15 2.11644 -0.00052 0.00256 0.00000 0.00265 2.11909 D16 -1.02192 0.00030 -0.00761 0.00000 -0.00823 -1.03014 D17 1.10805 0.00054 -0.01405 0.00000 -0.01441 1.09364 D18 3.13706 0.00047 -0.01091 0.00000 -0.01123 3.12583 D19 0.97395 -0.00010 -0.00666 0.00000 -0.00673 0.96721 D20 3.10391 0.00014 -0.01310 0.00000 -0.01291 3.09100 D21 -1.15026 0.00007 -0.00996 0.00000 -0.00974 -1.16000 D22 3.13924 -0.00030 -0.00768 0.00000 -0.00808 3.13116 D23 -1.01398 -0.00006 -0.01411 0.00000 -0.01426 -1.02824 D24 1.01503 -0.00013 -0.01098 0.00000 -0.01108 1.00395 D25 1.83501 -0.00059 0.13793 0.00000 0.13757 1.97258 D26 -0.24033 -0.00023 0.14558 0.00000 0.14455 -0.09578 D27 -2.36247 0.00096 0.14876 0.00000 0.14758 -2.21489 D28 -0.01434 -0.00021 0.00035 0.00000 0.00038 -0.01396 D29 -2.12038 -0.00298 0.02102 0.00000 0.02190 -2.09848 D30 2.19082 -0.00154 0.00395 0.00000 0.00407 2.19489 D31 2.06871 0.00321 -0.01347 0.00000 -0.01417 2.05455 D32 -0.03733 0.00045 0.00720 0.00000 0.00735 -0.02998 D33 -2.00931 0.00188 -0.00987 0.00000 -0.01048 -2.01979 D34 -2.23268 0.00126 0.00059 0.00000 0.00054 -2.23214 D35 1.94446 -0.00151 0.02126 0.00000 0.02206 1.96652 D36 -0.02752 -0.00007 0.00419 0.00000 0.00422 -0.02329 D37 0.00103 -0.00012 -0.00041 0.00000 -0.00040 0.00063 D38 -3.12413 0.00013 0.00045 0.00000 0.00020 -3.12393 D39 3.12276 -0.00014 -0.00032 0.00000 -0.00005 3.12271 D40 -0.00240 0.00011 0.00054 0.00000 0.00055 -0.00185 D41 -3.14067 -0.00013 -0.00148 0.00000 -0.00107 3.14145 D42 -1.03369 -0.00065 0.00284 0.00000 0.00329 -1.03040 D43 1.00098 0.00039 -0.00081 0.00000 -0.00065 1.00033 D44 0.01936 -0.00012 -0.00158 0.00000 -0.00141 0.01795 D45 2.12634 -0.00064 0.00274 0.00000 0.00295 2.12929 D46 -2.12218 0.00040 -0.00091 0.00000 -0.00099 -2.12317 D47 0.98883 0.00025 -0.00301 0.00000 -0.00359 0.98525 D48 3.03228 -0.00228 -0.01432 0.00000 -0.01183 3.02045 D49 -1.26327 0.00131 0.00469 0.00000 0.00498 -1.25829 D50 3.13310 0.00013 -0.00025 0.00000 -0.00110 3.13200 D51 -1.10664 -0.00239 -0.01157 0.00000 -0.00935 -1.11598 D52 0.88100 0.00120 0.00744 0.00000 0.00746 0.88846 D53 -1.02898 0.00105 -0.00152 0.00000 -0.00223 -1.03122 D54 1.01446 -0.00148 -0.01284 0.00000 -0.01048 1.00399 D55 3.00210 0.00211 0.00617 0.00000 0.00633 3.00843 D56 -3.06596 -0.00002 0.00343 0.00000 0.00325 -3.06270 D57 1.18927 0.00000 -0.00052 0.00000 -0.00073 1.18854 D58 -0.94052 0.00001 -0.00197 0.00000 -0.00189 -0.94242 D59 1.04493 0.00014 0.00363 0.00000 0.00378 1.04872 D60 -0.98302 0.00017 -0.00032 0.00000 -0.00020 -0.98322 D61 -3.11282 0.00018 -0.00177 0.00000 -0.00136 -3.11418 D62 -1.07176 -0.00076 0.00311 0.00000 0.00345 -1.06832 D63 -3.09972 -0.00073 -0.00084 0.00000 -0.00054 -3.10026 D64 1.05367 -0.00072 -0.00230 0.00000 -0.00170 1.05197 D65 0.43844 -0.00199 -0.24916 0.00000 -0.24939 0.18905 D66 2.44935 -0.00195 -0.23526 0.00000 -0.23366 2.21569 D67 -1.63277 -0.00001 -0.23448 0.00000 -0.23622 -1.86899 D68 0.29827 0.00042 -0.15572 0.00000 -0.15429 0.14398 D69 -1.78326 0.00059 -0.14753 0.00000 -0.14676 -1.93002 D70 2.42426 -0.00127 -0.16027 0.00000 -0.15874 2.26551 D71 -0.46296 0.00227 0.25369 0.00000 0.25377 -0.20919 D72 -2.49381 0.00341 0.24432 0.00000 0.24280 -2.25101 D73 1.60154 0.00111 0.24179 0.00000 0.24345 1.84499 D74 -0.02279 0.00001 0.00580 0.00000 0.00580 -0.01698 D75 -2.13640 -0.00013 0.01219 0.00000 0.01207 -2.12432 D76 2.08393 0.00011 0.01067 0.00000 0.01052 2.09445 D77 2.08280 0.00027 0.00140 0.00000 0.00151 2.08431 D78 -0.03081 0.00013 0.00779 0.00000 0.00779 -0.02303 D79 -2.09367 0.00037 0.00627 0.00000 0.00623 -2.08744 D80 -2.14113 0.00008 0.00489 0.00000 0.00505 -2.13608 D81 2.02845 -0.00006 0.01128 0.00000 0.01132 2.03977 D82 -0.03442 0.00017 0.00976 0.00000 0.00976 -0.02465 Item Value Threshold Converged? Maximum Force 0.012986 0.000450 NO RMS Force 0.002233 0.000300 NO Maximum Displacement 0.528862 0.001800 NO RMS Displacement 0.069341 0.001200 NO Predicted change in Energy=-1.618563D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.872654 0.879776 0.035817 2 6 0 0.719478 0.430379 -0.908394 3 6 0 1.740804 -1.248642 1.153284 4 6 0 1.703055 0.083433 1.315431 5 6 0 1.946740 -1.702471 -0.278756 6 1 0 1.975144 -2.803110 -0.391793 7 1 0 1.835407 1.974297 0.194897 8 1 0 1.581601 0.607795 2.250135 9 1 0 1.656608 -1.986354 1.935393 10 8 0 0.921460 0.982236 -2.227570 11 8 0 0.931878 -1.339539 -2.493206 12 6 0 0.754548 -1.107323 -1.087199 13 6 0 3.266957 -1.068649 -0.789553 14 1 0 3.394700 -1.320486 -1.858308 15 1 0 4.122770 -1.512728 -0.254547 16 6 0 3.230418 0.460673 -0.590343 17 1 0 3.363088 0.984424 -1.553908 18 1 0 4.052899 0.790779 0.066364 19 6 0 1.199575 -0.082869 -3.143500 20 1 0 0.501315 -0.003243 -3.991425 21 1 0 2.271091 -0.042967 -3.405165 22 1 0 -0.192775 -1.627076 -0.852727 23 1 0 -0.257014 0.837429 -0.588269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556698 0.000000 3 C 2.407547 2.848286 0.000000 4 C 1.516687 2.456256 1.342438 0.000000 5 C 2.602393 2.540013 1.516282 2.406298 0.000000 6 H 3.709044 3.506997 2.204212 3.364636 1.106792 7 H 1.106648 2.201416 3.363747 2.201927 3.708823 8 H 2.249864 3.278877 2.162125 1.078600 3.444699 9 H 3.445253 3.847848 1.078426 2.161140 2.251050 10 O 2.457273 1.444149 4.132591 3.737860 3.472279 11 O 3.493763 2.385237 3.736243 4.138271 2.462814 12 C 2.541632 1.548461 2.452027 2.844328 1.558558 13 C 2.534104 2.958186 2.477127 2.864270 1.551006 14 H 3.278032 3.335368 3.436601 3.860735 2.176577 15 H 3.297183 3.973107 2.779477 3.296601 2.184422 16 C 1.552819 2.531185 2.860235 2.471259 2.534583 17 H 2.181644 2.777108 3.866171 3.435201 3.294156 18 H 2.182274 3.491667 3.269009 2.753593 3.281968 19 C 3.389363 2.342993 4.484898 4.490347 3.374630 20 H 4.344994 3.121010 5.436486 5.441913 4.331344 21 H 3.584769 2.977487 4.744926 4.756330 3.554377 22 H 3.367465 2.251317 2.811765 3.349765 2.216450 23 H 2.219631 1.105308 3.372828 2.834512 3.376895 6 7 8 9 10 6 H 0.000000 7 H 4.815325 0.000000 8 H 4.332312 2.481078 0.000000 9 H 2.486836 4.329902 2.614248 0.000000 10 O 4.336954 2.772694 4.541567 5.165581 0.000000 11 O 2.765209 4.361625 5.168514 4.533883 2.336944 12 C 2.202076 3.508335 3.842323 3.274519 2.386328 13 C 2.198943 3.503998 3.858833 3.295563 3.431527 14 H 2.522693 4.183616 4.887218 4.225697 3.399382 15 H 2.509227 4.194446 4.150613 3.331983 4.512876 16 C 3.502487 2.203115 3.287637 3.852812 2.878164 17 H 4.197894 2.524278 4.217379 4.890073 2.532859 18 H 4.176483 2.516844 3.302976 4.116788 3.886476 19 C 3.946278 3.972544 5.451079 5.443096 1.432035 20 H 4.792576 4.818273 6.363761 6.355675 2.063704 21 H 4.097120 4.149654 5.734223 5.716284 2.063801 22 H 2.509061 4.263910 4.215544 3.364954 3.152812 23 H 4.274886 2.506799 3.389656 4.243179 2.024124 11 12 13 14 15 11 O 0.000000 12 C 1.436045 0.000000 13 C 2.903173 2.530275 0.000000 14 H 2.543413 2.758705 1.105431 0.000000 15 H 3.901716 3.493220 1.102657 1.771749 0.000000 16 C 3.484959 2.972442 1.542675 2.192545 2.191658 17 H 3.491972 3.376049 2.192850 2.325139 2.915686 18 H 4.564036 3.976509 2.192663 2.931728 2.326803 19 C 1.440057 2.340071 3.284342 2.828778 4.351508 20 H 2.053225 3.117314 4.363010 3.828446 5.418279 21 H 2.075153 2.967444 2.980806 2.299417 3.938948 22 H 2.009650 1.105686 3.505079 3.738338 4.358306 23 H 3.127530 2.248166 4.011486 4.427710 4.981678 16 17 18 19 20 16 C 0.000000 17 H 1.104706 0.000000 18 H 1.103045 1.771614 0.000000 19 C 3.307321 2.889067 4.382686 0.000000 20 H 4.385269 3.886737 5.450676 1.101310 0.000000 21 H 3.016155 2.382256 3.990174 1.103724 1.864775 22 H 4.018183 4.467186 4.971569 3.093680 3.601391 23 H 3.507725 3.749561 4.359595 3.081851 3.586539 21 22 23 21 H 0.000000 22 H 3.885226 0.000000 23 H 3.886042 2.479486 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 -0.805207 1.297387 -0.069288 2 6 0 0.416412 0.757316 -0.868838 3 6 0 -2.017694 -0.703556 -0.637074 4 6 0 -2.029326 0.638282 -0.675465 5 6 0 -0.782722 -1.303817 0.006076 6 1 0 -0.791882 -2.410347 0.028358 7 1 0 -0.837023 2.402628 -0.115124 8 1 0 -2.817646 1.256946 -1.074444 9 1 0 -2.796453 -1.356116 -0.998601 10 8 0 1.643549 1.169029 -0.228374 11 8 0 1.665982 -1.167790 -0.219305 12 6 0 0.424753 -0.790758 -0.835278 13 6 0 -0.673512 -0.731400 1.443445 14 1 0 0.265035 -1.092885 1.902177 15 1 0 -1.499308 -1.121148 2.061516 16 6 0 -0.701361 0.810455 1.401549 17 1 0 0.211474 1.231251 1.859846 18 1 0 -1.556003 1.203451 1.977613 19 6 0 2.310818 0.013850 0.292239 20 1 0 3.344059 0.008129 -0.088899 21 1 0 2.209970 0.022270 1.391314 22 1 0 0.464255 -1.279754 -1.826169 23 1 0 0.474304 1.199120 -1.880353 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9987614 1.1900399 1.0827425 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 389.4183010930 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:\computaional year 3\exercise 2\EXO\exodioxole.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004116 -0.001832 -0.001253 Ang= 0.54 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003640 -0.001063 0.001199 Ang= -0.46 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) = -0.113133860664 A.U. after 10 cycles NFock= 9 Conv=0.63D-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 0.000060035 -0.000810897 0.000280624 2 6 0.001948838 0.005101802 0.002801780 3 6 0.000484156 0.000442260 0.000341038 4 6 -0.000492420 -0.000296629 0.000228431 5 6 -0.000868781 0.000292193 0.000095511 6 1 -0.000111100 -0.000082199 0.000358620 7 1 0.000111200 0.000055746 -0.000006715 8 1 0.000007011 -0.000053418 -0.000217117 9 1 -0.000056392 -0.000094883 -0.000278227 10 8 -0.003682044 -0.001128269 0.000386006 11 8 -0.000641564 0.004113249 -0.003739672 12 6 0.001332770 -0.006153531 0.004939610 13 6 -0.000354328 -0.000452825 -0.000041933 14 1 0.000488878 -0.000207050 0.000060014 15 1 0.000155106 0.000045133 0.000153629 16 6 -0.001009197 0.000825776 0.000513324 17 1 0.000027373 0.000248481 -0.000049031 18 1 0.000303282 -0.000180647 -0.000102613 19 6 0.005220377 -0.002310227 -0.007732585 20 1 0.000381890 0.000778997 0.000782127 21 1 -0.001358969 -0.000288344 -0.000824459 22 1 -0.001275042 0.000670534 0.001486177 23 1 -0.000671080 -0.000515249 0.000565464 ------------------------------------------------------------------- Cartesian Forces: Max 0.007732585 RMS 0.001923696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006448760 RMS 0.001035781 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 -- RFO/linear search Update second derivatives using D2CorX and points 10 13 ITU= 0 0 -1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00059 0.00335 0.00533 0.01208 0.01650 Eigenvalues --- 0.01914 0.01923 0.02356 0.03096 0.03577 Eigenvalues --- 0.03880 0.04341 0.04567 0.04917 0.05010 Eigenvalues --- 0.05165 0.05237 0.05670 0.06372 0.06781 Eigenvalues --- 0.07700 0.07769 0.07846 0.08010 0.08400 Eigenvalues --- 0.08587 0.08710 0.09418 0.10074 0.10847 Eigenvalues --- 0.11390 0.12009 0.12565 0.15999 0.16040 Eigenvalues --- 0.16512 0.18982 0.20510 0.23255 0.24176 Eigenvalues --- 0.25456 0.25739 0.27543 0.28393 0.28833 Eigenvalues --- 0.30766 0.32142 0.32642 0.33029 0.33041 Eigenvalues --- 0.33257 0.33369 0.33627 0.34009 0.34391 Eigenvalues --- 0.35649 0.36220 0.36387 0.37280 0.38177 Eigenvalues --- 0.42594 0.52474 0.79129 RFO step: Lambda=-4.88457367D-04 EMin= 5.85286471D-04 Quartic linear search produced a step of -0.01591. Iteration 1 RMS(Cart)= 0.02144040 RMS(Int)= 0.00066984 Iteration 2 RMS(Cart)= 0.00080797 RMS(Int)= 0.00026682 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00026682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94173 -0.00029 -0.00008 0.00252 0.00237 2.94410 R2 2.86612 0.00031 0.00001 0.00139 0.00145 2.86758 R3 2.09126 0.00005 0.00000 0.00017 0.00018 2.09144 R4 2.93440 -0.00059 0.00001 -0.00133 -0.00133 2.93307 R5 2.72905 0.00313 0.00008 0.00471 0.00476 2.73381 R6 2.92617 0.00192 0.00018 -0.00289 -0.00273 2.92343 R7 2.08873 0.00057 0.00000 -0.00011 -0.00011 2.08862 R8 2.53684 0.00003 -0.00001 0.00186 0.00199 2.53883 R9 2.86536 0.00007 0.00002 0.00038 0.00046 2.86582 R10 2.03793 -0.00013 0.00001 -0.00045 -0.00044 2.03749 R11 2.03826 -0.00021 0.00000 -0.00036 -0.00036 2.03790 R12 2.09153 0.00004 0.00000 0.00006 0.00006 2.09160 R13 2.94525 -0.00054 -0.00012 0.00188 0.00174 2.94698 R14 2.93098 0.00014 0.00003 -0.00137 -0.00133 2.92965 R15 2.70615 0.00378 0.00005 0.00189 0.00181 2.70796 R16 2.71373 0.00645 0.00019 -0.00103 -0.00074 2.71299 R17 2.72131 0.00047 -0.00003 0.00244 0.00234 2.72366 R18 2.08944 0.00109 -0.00001 -0.00015 -0.00017 2.08928 R19 2.08896 0.00005 0.00002 -0.00078 -0.00075 2.08821 R20 2.08372 0.00018 -0.00002 0.00098 0.00096 2.08469 R21 2.91523 0.00086 0.00002 0.00132 0.00136 2.91659 R22 2.08759 0.00016 0.00005 -0.00179 -0.00174 2.08585 R23 2.08445 0.00011 -0.00004 0.00229 0.00225 2.08671 R24 2.08118 -0.00079 -0.00002 -0.00006 -0.00008 2.08109 R25 2.08574 -0.00113 -0.00005 -0.00056 -0.00060 2.08513 A1 1.85181 -0.00022 0.00003 -0.00609 -0.00613 1.84567 A2 1.92600 -0.00004 0.00007 -0.00234 -0.00224 1.92376 A3 1.90205 0.00033 -0.00010 0.00694 0.00683 1.90888 A4 1.97606 0.00014 -0.00003 0.00249 0.00250 1.97856 A5 1.87159 -0.00013 0.00005 -0.00193 -0.00187 1.86972 A6 1.93300 -0.00007 -0.00001 0.00096 0.00093 1.93393 A7 1.91786 0.00198 -0.00019 0.01868 0.01886 1.93671 A8 1.91765 -0.00029 -0.00004 0.00252 0.00252 1.92017 A9 1.95246 -0.00018 0.00012 -0.00594 -0.00583 1.94663 A10 1.84505 -0.00127 -0.00005 -0.00675 -0.00738 1.83767 A11 1.82079 -0.00001 0.00033 -0.00809 -0.00765 1.81314 A12 2.00332 -0.00013 -0.00018 0.00039 0.00022 2.00354 A13 1.99862 0.00018 0.00002 -0.00008 -0.00007 1.99854 A14 2.20060 0.00017 0.00001 0.00042 0.00043 2.20103 A15 2.08380 -0.00034 -0.00003 -0.00038 -0.00040 2.08341 A16 1.99979 0.00015 0.00002 -0.00060 -0.00059 1.99919 A17 2.08113 -0.00013 -0.00002 0.00069 0.00067 2.08180 A18 2.20215 -0.00002 0.00000 -0.00005 -0.00004 2.20211 A19 1.97968 0.00002 0.00001 -0.00221 -0.00214 1.97753 A20 1.84597 -0.00022 0.00002 -0.00107 -0.00112 1.84485 A21 1.88003 -0.00023 -0.00001 -0.00155 -0.00156 1.87847 A22 1.92452 0.00008 0.00005 -0.00150 -0.00143 1.92309 A23 1.92933 0.00011 -0.00002 0.00248 0.00244 1.93177 A24 1.90100 0.00023 -0.00006 0.00396 0.00391 1.90491 A25 1.90413 0.00395 0.00021 0.00357 0.00185 1.90598 A26 1.90072 0.00381 0.00027 0.00370 0.00236 1.90309 A27 1.91413 0.00007 0.00004 -0.00163 -0.00160 1.91253 A28 1.85088 -0.00196 -0.00010 -0.00420 -0.00476 1.84612 A29 2.00746 -0.00043 -0.00022 0.00277 0.00256 2.01002 A30 1.93014 0.00197 -0.00031 0.01943 0.01949 1.94962 A31 1.94537 -0.00024 0.00016 -0.00574 -0.00557 1.93980 A32 1.81050 0.00068 0.00042 -0.00951 -0.00900 1.80149 A33 1.90040 0.00012 -0.00004 0.00219 0.00214 1.90254 A34 1.91376 0.00006 0.00000 -0.00061 -0.00062 1.91314 A35 1.92029 -0.00005 0.00001 0.00042 0.00045 1.92075 A36 1.86258 -0.00013 0.00008 -0.00401 -0.00392 1.85866 A37 1.93203 0.00008 -0.00008 0.00365 0.00354 1.93557 A38 1.93369 -0.00008 0.00002 -0.00171 -0.00167 1.93201 A39 1.91808 0.00018 0.00002 -0.00024 -0.00021 1.91787 A40 1.90580 -0.00010 -0.00007 0.00225 0.00216 1.90796 A41 1.90831 0.00012 0.00006 -0.00212 -0.00207 1.90624 A42 1.93320 0.00011 -0.00008 0.00364 0.00353 1.93673 A43 1.93467 -0.00029 0.00001 -0.00118 -0.00114 1.93353 A44 1.86279 -0.00002 0.00006 -0.00240 -0.00233 1.86045 A45 1.90088 -0.00467 -0.00010 -0.02191 -0.02340 1.87748 A46 1.89182 -0.00009 0.00008 -0.00424 -0.00374 1.88807 A47 1.88945 0.00206 -0.00009 0.01232 0.01244 1.90189 A48 1.86807 0.00138 0.00022 -0.00006 0.00055 1.86862 A49 1.89555 0.00146 -0.00018 0.01641 0.01640 1.91195 A50 2.01571 -0.00053 0.00006 -0.00439 -0.00437 2.01135 D1 -2.98639 0.00059 0.00022 -0.01359 -0.01308 -2.99947 D2 -0.96335 0.00004 0.00003 -0.00952 -0.00953 -0.97288 D3 1.28301 -0.00051 -0.00014 -0.01164 -0.01179 1.27122 D4 1.14992 0.00059 0.00020 -0.01142 -0.01098 1.13893 D5 -3.11023 0.00003 0.00001 -0.00735 -0.00743 -3.11766 D6 -0.86387 -0.00051 -0.00016 -0.00946 -0.00969 -0.87356 D7 -0.97622 0.00049 0.00024 -0.01564 -0.01516 -0.99138 D8 1.04682 -0.00006 0.00005 -0.01157 -0.01161 1.03521 D9 -2.99001 -0.00061 -0.00012 -0.01369 -0.01387 -3.00387 D10 1.02406 0.00031 -0.00001 0.00020 0.00018 1.02425 D11 -2.13329 0.00016 -0.00003 0.00272 0.00268 -2.13061 D12 3.13904 0.00019 0.00007 -0.00534 -0.00525 3.13379 D13 -0.01831 0.00004 0.00005 -0.00281 -0.00275 -0.02107 D14 -1.00675 0.00010 0.00007 -0.00388 -0.00379 -1.01053 D15 2.11909 -0.00005 0.00005 -0.00136 -0.00130 2.11779 D16 -1.03014 -0.00001 -0.00014 0.00518 0.00513 -1.02501 D17 1.09364 0.00017 -0.00028 0.01097 0.01076 1.10440 D18 3.12583 0.00016 -0.00022 0.00817 0.00801 3.13384 D19 0.96721 -0.00017 -0.00013 0.00052 0.00038 0.96759 D20 3.09100 0.00002 -0.00027 0.00631 0.00600 3.09700 D21 -1.16000 0.00000 -0.00021 0.00350 0.00326 -1.15674 D22 3.13116 -0.00013 -0.00015 0.00293 0.00282 3.13398 D23 -1.02824 0.00006 -0.00028 0.00872 0.00845 -1.01980 D24 1.00395 0.00004 -0.00022 0.00592 0.00570 1.00965 D25 1.97258 -0.00066 0.00281 -0.06887 -0.06639 1.90620 D26 -0.09578 -0.00063 0.00298 -0.07768 -0.07495 -0.17073 D27 -2.21489 0.00012 0.00304 -0.07102 -0.06814 -2.28302 D28 -0.01396 -0.00005 0.00001 0.01061 0.01062 -0.00334 D29 -2.09848 -0.00131 0.00041 -0.00920 -0.00895 -2.10743 D30 2.19489 -0.00066 0.00008 0.00364 0.00373 2.19862 D31 2.05455 0.00142 -0.00026 0.03018 0.03005 2.08459 D32 -0.02998 0.00017 0.00014 0.01037 0.01048 -0.01950 D33 -2.01979 0.00082 -0.00019 0.02321 0.02316 -1.99663 D34 -2.23214 0.00054 0.00001 0.01625 0.01624 -2.21591 D35 1.96652 -0.00071 0.00042 -0.00356 -0.00333 1.96319 D36 -0.02329 -0.00006 0.00008 0.00928 0.00935 -0.01394 D37 0.00063 -0.00013 -0.00001 0.00364 0.00362 0.00425 D38 -3.12393 0.00004 0.00001 0.00090 0.00092 -3.12301 D39 3.12271 -0.00010 -0.00001 0.00129 0.00125 3.12396 D40 -0.00185 0.00007 0.00001 -0.00145 -0.00144 -0.00329 D41 3.14145 -0.00002 -0.00004 -0.00045 -0.00051 3.14094 D42 -1.03040 -0.00006 0.00005 -0.00433 -0.00428 -1.03468 D43 1.00033 -0.00001 -0.00002 -0.00103 -0.00108 0.99925 D44 0.01795 -0.00006 -0.00003 0.00172 0.00167 0.01962 D45 2.12929 -0.00010 0.00005 -0.00216 -0.00210 2.12719 D46 -2.12317 -0.00005 -0.00002 0.00114 0.00110 -2.12206 D47 0.98525 0.00004 -0.00005 -0.00464 -0.00465 0.98059 D48 3.02045 -0.00115 -0.00033 0.00070 0.00011 3.02056 D49 -1.25829 0.00074 0.00009 -0.00260 -0.00251 -1.26081 D50 3.13200 -0.00003 0.00001 -0.00884 -0.00876 3.12324 D51 -1.11598 -0.00122 -0.00027 -0.00351 -0.00400 -1.11998 D52 0.88846 0.00067 0.00015 -0.00681 -0.00662 0.88184 D53 -1.03122 0.00030 -0.00002 -0.00418 -0.00412 -1.03534 D54 1.00399 -0.00089 -0.00030 0.00115 0.00064 1.00463 D55 3.00843 0.00100 0.00012 -0.00214 -0.00198 3.00645 D56 -3.06270 -0.00006 0.00007 -0.00872 -0.00862 -3.07132 D57 1.18854 -0.00002 -0.00001 -0.00481 -0.00478 1.18376 D58 -0.94242 0.00008 -0.00004 -0.00255 -0.00259 -0.94501 D59 1.04872 0.00000 0.00007 -0.00652 -0.00646 1.04226 D60 -0.98322 0.00004 -0.00001 -0.00262 -0.00263 -0.98585 D61 -3.11418 0.00014 -0.00004 -0.00036 -0.00043 -3.11462 D62 -1.06832 -0.00032 0.00006 -0.00878 -0.00877 -1.07709 D63 -3.10026 -0.00027 -0.00002 -0.00487 -0.00494 -3.10520 D64 1.05197 -0.00017 -0.00006 -0.00261 -0.00275 1.04922 D65 0.18905 0.00059 -0.00506 0.11649 0.11086 0.29991 D66 2.21569 -0.00035 -0.00481 0.10230 0.09725 2.31293 D67 -1.86899 0.00028 -0.00474 0.10213 0.09749 -1.77150 D68 0.14398 0.00067 -0.00319 0.06062 0.05761 0.20159 D69 -1.93002 0.00068 -0.00301 0.05463 0.05186 -1.87816 D70 2.26551 -0.00040 -0.00328 0.05720 0.05402 2.31953 D71 -0.20919 -0.00047 0.00516 -0.10969 -0.10400 -0.31319 D72 -2.25101 0.00131 0.00499 -0.09331 -0.08804 -2.33905 D73 1.84499 0.00020 0.00489 -0.09798 -0.09325 1.75174 D74 -0.01698 0.00001 0.00012 0.00199 0.00211 -0.01487 D75 -2.12432 -0.00005 0.00025 -0.00301 -0.00275 -2.12707 D76 2.09445 0.00009 0.00022 -0.00160 -0.00136 2.09309 D77 2.08431 0.00018 0.00003 0.00735 0.00737 2.09168 D78 -0.02303 0.00012 0.00016 0.00235 0.00251 -0.02051 D79 -2.08744 0.00026 0.00013 0.00377 0.00390 -2.08354 D80 -2.13608 0.00002 0.00010 0.00360 0.00368 -2.13240 D81 2.03977 -0.00004 0.00023 -0.00140 -0.00118 2.03859 D82 -0.02465 0.00010 0.00020 0.00002 0.00021 -0.02444 Item Value Threshold Converged? Maximum Force 0.006449 0.000450 NO RMS Force 0.001036 0.000300 NO Maximum Displacement 0.134247 0.001800 NO RMS Displacement 0.021419 0.001200 NO Predicted change in Energy=-2.578189D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.873410 0.880818 0.028429 2 6 0 0.708313 0.426280 -0.900634 3 6 0 1.744802 -1.246749 1.150187 4 6 0 1.711084 0.086627 1.311231 5 6 0 1.944489 -1.702533 -0.282376 6 1 0 1.969822 -2.803619 -0.392064 7 1 0 1.834840 1.976108 0.182482 8 1 0 1.595140 0.612131 2.245775 9 1 0 1.663568 -1.983601 1.933097 10 8 0 0.862960 0.974107 -2.230602 11 8 0 0.891369 -1.329486 -2.496163 12 6 0 0.746216 -1.109248 -1.084947 13 6 0 3.263440 -1.070568 -0.796606 14 1 0 3.394557 -1.329021 -1.862959 15 1 0 4.119814 -1.512471 -0.259647 16 6 0 3.228169 0.460018 -0.601349 17 1 0 3.362022 0.984107 -1.563510 18 1 0 4.052378 0.790367 0.055072 19 6 0 1.214450 -0.079240 -3.136352 20 1 0 0.571065 0.003880 -4.026260 21 1 0 2.299093 -0.035212 -3.334125 22 1 0 -0.195548 -1.635245 -0.842549 23 1 0 -0.263051 0.828315 -0.559470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557952 0.000000 3 C 2.408614 2.842393 0.000000 4 C 1.517456 2.452194 1.343489 0.000000 5 C 2.602952 2.538152 1.516526 2.407313 0.000000 6 H 3.709608 3.504611 2.202957 3.364771 1.106826 7 H 1.106743 2.200947 3.366209 2.204433 3.709517 8 H 2.250833 3.274277 2.162902 1.078410 3.445470 9 H 3.446258 3.840582 1.078193 2.162133 2.250830 10 O 2.476477 1.446668 4.139998 3.748536 3.482771 11 O 3.496200 2.379482 3.745805 4.144099 2.479734 12 C 2.543726 1.547015 2.451919 2.846535 1.559477 13 C 2.533924 2.963114 2.475338 2.862147 1.550304 14 H 3.282472 3.350083 3.436206 3.861817 2.177258 15 H 3.295019 3.975922 2.774693 3.290403 2.183730 16 C 1.552116 2.537790 2.860299 2.469602 2.534997 17 H 2.181949 2.791549 3.867334 3.434415 3.296778 18 H 2.181007 3.496956 3.267112 2.748608 3.282014 19 C 3.372207 2.347373 4.474233 4.478298 3.363513 20 H 4.348060 3.157024 5.453195 5.458507 4.337604 21 H 3.510995 2.943711 4.678045 4.684008 3.495551 22 H 3.371908 2.251715 2.808359 3.352440 2.213160 23 H 2.216495 1.105248 3.355636 2.819013 3.369749 6 7 8 9 10 6 H 0.000000 7 H 4.816027 0.000000 8 H 4.331966 2.484968 0.000000 9 H 2.484472 4.332814 2.615392 0.000000 10 O 4.344719 2.787747 4.550282 5.169662 0.000000 11 O 2.786281 4.358007 5.172151 4.543402 2.319023 12 C 2.201861 3.508690 3.844155 3.273320 2.380446 13 C 2.200128 3.504532 3.856265 3.293098 3.464008 14 H 2.523458 4.188129 4.887501 4.223132 3.442172 15 H 2.511386 4.193658 4.143073 3.326144 4.546959 16 C 3.504079 2.203244 3.285732 3.852619 2.917699 17 H 4.202068 2.522864 4.215553 4.890634 2.586585 18 H 4.177763 2.517874 3.296811 4.114400 3.928162 19 C 3.940044 3.952720 5.439688 5.433932 1.432992 20 H 4.800620 4.816671 6.384130 6.376330 2.061778 21 H 4.053173 4.077679 5.661262 5.651879 2.073395 22 H 2.501372 4.267907 4.218412 3.358850 3.139402 23 H 4.266696 2.503811 3.371796 4.222751 2.020356 11 12 13 14 15 11 O 0.000000 12 C 1.435654 0.000000 13 C 2.929548 2.533980 0.000000 14 H 2.582034 2.768992 1.105034 0.000000 15 H 3.931710 3.496409 1.103168 1.769254 0.000000 16 C 3.500468 2.975997 1.543394 2.195451 2.191462 17 H 3.510937 3.384317 2.195348 2.332657 2.916713 18 H 4.581981 3.979810 2.193367 2.933151 2.325222 19 C 1.441297 2.342738 3.264277 2.817153 4.332519 20 H 2.054667 3.149770 4.339814 3.798500 5.392616 21 H 2.087824 2.936627 2.905328 2.244618 3.866488 22 H 2.002328 1.105598 3.505077 3.744845 4.356282 23 H 3.120828 2.246975 4.012247 4.441991 4.977819 16 17 18 19 20 16 C 0.000000 17 H 1.103784 0.000000 18 H 1.104237 1.770292 0.000000 19 C 3.282088 2.866462 4.358352 0.000000 20 H 4.358701 3.849080 5.421749 1.101267 0.000000 21 H 2.928566 2.303021 3.904132 1.103405 1.861896 22 H 4.021211 4.476281 4.973347 3.109787 3.662027 23 H 3.510842 3.764774 4.359132 3.105959 3.659792 21 22 23 21 H 0.000000 22 H 3.871858 0.000000 23 H 3.874141 2.480689 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 -0.800370 1.299059 -0.058567 2 6 0 0.416920 0.758320 -0.866664 3 6 0 -2.015578 -0.695585 -0.646862 4 6 0 -2.025150 0.647606 -0.673543 5 6 0 -0.784890 -1.303229 -0.001861 6 1 0 -0.797973 -2.409914 0.010048 7 1 0 -0.824974 2.404826 -0.097972 8 1 0 -2.810564 1.270742 -1.070778 9 1 0 -2.793646 -1.344032 -1.016490 10 8 0 1.664451 1.159862 -0.254064 11 8 0 1.679140 -1.159074 -0.240297 12 6 0 0.427181 -0.788380 -0.837194 13 6 0 -0.684321 -0.741299 1.439514 14 1 0 0.245525 -1.113101 1.906685 15 1 0 -1.517994 -1.130947 2.047909 16 6 0 -0.706199 0.801632 1.408662 17 1 0 0.201400 1.218965 1.878168 18 1 0 -1.565710 1.192822 1.980981 19 6 0 2.292347 0.012912 0.332211 20 1 0 3.350211 0.006338 0.026156 21 1 0 2.117777 0.026073 1.421640 22 1 0 0.464984 -1.277243 -1.828119 23 1 0 0.462602 1.202953 -1.877499 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9958882 1.1863044 1.0833614 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 389.2974131641 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:\computaional year 3\exercise 2\EXO\exodioxole.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002529 0.002083 0.000750 Ang= -0.39 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) = -0.113414015780 A.U. after 12 cycles NFock= 11 Conv=0.93D-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 -0.000712573 -0.001259007 -0.000459786 2 6 0.002008797 0.006067435 0.001020979 3 6 0.000655608 0.001848616 0.000333082 4 6 -0.000559503 -0.001312196 -0.000147266 5 6 -0.001272833 0.000300267 -0.000716464 6 1 0.000118884 -0.000059591 0.000218421 7 1 0.000227908 -0.000093860 0.000147764 8 1 0.000022937 -0.000036407 -0.000213059 9 1 -0.000109643 -0.000076574 -0.000192747 10 8 -0.002104101 0.000574466 0.001424050 11 8 0.001556893 0.002408226 -0.005191177 12 6 0.001366646 -0.006428942 0.005196863 13 6 -0.000029486 -0.000292360 -0.000080380 14 1 0.000312670 0.000030257 -0.000074623 15 1 0.000068851 0.000099221 0.000192512 16 6 -0.000964153 0.000574552 0.000765666 17 1 0.000002630 0.000175142 -0.000342150 18 1 0.000058135 -0.000376107 -0.000381302 19 6 0.003191550 -0.002239334 -0.004622791 20 1 0.000219132 0.000508746 0.001167355 21 1 -0.001567372 -0.000754578 -0.000045729 22 1 -0.001639760 0.000643051 0.001626971 23 1 -0.000851219 -0.000301024 0.000373809 ------------------------------------------------------------------- Cartesian Forces: Max 0.006428942 RMS 0.001766652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005720494 RMS 0.000763660 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 Update second derivatives using D2CorX and points 12 13 14 DE= -2.80D-04 DEPred=-2.58D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.98D-01 DXNew= 1.3508D+00 8.9391D-01 Trust test= 1.09D+00 RLast= 2.98D-01 DXMaxT set to 8.94D-01 ITU= 1 0 0 -1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00287 0.00336 0.00539 0.01208 0.01653 Eigenvalues --- 0.01912 0.01937 0.02358 0.03090 0.03559 Eigenvalues --- 0.03882 0.04319 0.04547 0.04915 0.05005 Eigenvalues --- 0.05213 0.05258 0.05735 0.06661 0.06783 Eigenvalues --- 0.07656 0.07758 0.07850 0.07947 0.08261 Eigenvalues --- 0.08537 0.08648 0.09415 0.10081 0.10721 Eigenvalues --- 0.11336 0.11774 0.12512 0.15999 0.16036 Eigenvalues --- 0.16797 0.18945 0.20240 0.23989 0.24320 Eigenvalues --- 0.25497 0.25741 0.27594 0.28350 0.28811 Eigenvalues --- 0.31158 0.32508 0.32871 0.33027 0.33099 Eigenvalues --- 0.33303 0.33361 0.33637 0.34162 0.34526 Eigenvalues --- 0.36145 0.36230 0.36375 0.37309 0.38284 Eigenvalues --- 0.44892 0.52943 0.63252 RFO step: Lambda=-2.11927947D-04 EMin= 2.87381442D-03 Quartic linear search produced a step of 0.11501. Iteration 1 RMS(Cart)= 0.00438309 RMS(Int)= 0.00004246 Iteration 2 RMS(Cart)= 0.00001950 RMS(Int)= 0.00003846 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94410 -0.00150 0.00027 -0.00431 -0.00405 2.94005 R2 2.86758 0.00008 0.00017 0.00036 0.00053 2.86811 R3 2.09144 -0.00008 0.00002 0.00027 0.00029 2.09173 R4 2.93307 -0.00057 -0.00015 -0.00087 -0.00103 2.93204 R5 2.73381 0.00084 0.00055 0.00089 0.00143 2.73524 R6 2.92343 0.00304 -0.00031 0.00863 0.00830 2.93173 R7 2.08862 0.00075 -0.00001 0.00071 0.00070 2.08931 R8 2.53883 -0.00097 0.00023 -0.00190 -0.00165 2.53717 R9 2.86582 0.00017 0.00005 0.00037 0.00044 2.86625 R10 2.03749 -0.00008 -0.00005 -0.00043 -0.00048 2.03701 R11 2.03790 -0.00020 -0.00004 -0.00051 -0.00055 2.03735 R12 2.09160 0.00004 0.00001 0.00024 0.00025 2.09185 R13 2.94698 -0.00159 0.00020 -0.00467 -0.00447 2.94251 R14 2.92965 0.00007 -0.00015 0.00005 -0.00011 2.92954 R15 2.70796 0.00340 0.00021 0.00316 0.00336 2.71133 R16 2.71299 0.00572 -0.00008 0.00515 0.00507 2.71807 R17 2.72366 -0.00045 0.00027 -0.00013 0.00013 2.72379 R18 2.08928 0.00145 -0.00002 0.00123 0.00121 2.09049 R19 2.08821 0.00010 -0.00009 -0.00001 -0.00009 2.08812 R20 2.08469 0.00011 0.00011 0.00072 0.00083 2.08552 R21 2.91659 0.00027 0.00016 0.00090 0.00106 2.91765 R22 2.08585 0.00038 -0.00020 0.00030 0.00010 2.08595 R23 2.08671 -0.00030 0.00026 0.00054 0.00080 2.08750 R24 2.08109 -0.00103 -0.00001 -0.00221 -0.00222 2.07888 R25 2.08513 -0.00156 -0.00007 -0.00400 -0.00407 2.08107 A1 1.84567 0.00007 -0.00071 -0.00014 -0.00086 1.84481 A2 1.92376 -0.00012 -0.00026 0.00177 0.00152 1.92528 A3 1.90888 0.00015 0.00079 -0.00226 -0.00148 1.90741 A4 1.97856 0.00009 0.00029 -0.00118 -0.00089 1.97767 A5 1.86972 -0.00015 -0.00021 0.00176 0.00154 1.87126 A6 1.93393 -0.00003 0.00011 -0.00004 0.00006 1.93399 A7 1.93671 0.00089 0.00217 0.00342 0.00563 1.94234 A8 1.92017 -0.00060 0.00029 -0.00109 -0.00079 1.91938 A9 1.94663 0.00021 -0.00067 0.00307 0.00239 1.94902 A10 1.83767 -0.00033 -0.00085 -0.00141 -0.00234 1.83533 A11 1.81314 0.00004 -0.00088 0.00068 -0.00019 1.81295 A12 2.00354 -0.00014 0.00002 -0.00451 -0.00449 1.99905 A13 1.99854 0.00030 -0.00001 0.00101 0.00100 1.99954 A14 2.20103 0.00003 0.00005 0.00005 0.00010 2.20113 A15 2.08341 -0.00033 -0.00005 -0.00100 -0.00104 2.08236 A16 1.99919 0.00027 -0.00007 0.00079 0.00072 1.99991 A17 2.08180 -0.00021 0.00008 -0.00046 -0.00038 2.08142 A18 2.20211 -0.00007 0.00000 -0.00035 -0.00035 2.20176 A19 1.97753 0.00018 -0.00025 -0.00198 -0.00221 1.97532 A20 1.84485 -0.00021 -0.00013 0.00173 0.00159 1.84644 A21 1.87847 -0.00020 -0.00018 -0.00052 -0.00070 1.87777 A22 1.92309 0.00013 -0.00016 0.00224 0.00208 1.92517 A23 1.93177 0.00002 0.00028 0.00105 0.00133 1.93309 A24 1.90491 0.00007 0.00045 -0.00265 -0.00220 1.90271 A25 1.90598 0.00170 0.00021 0.00586 0.00580 1.91178 A26 1.90309 0.00128 0.00027 0.00708 0.00712 1.91020 A27 1.91253 0.00010 -0.00018 0.00019 0.00000 1.91253 A28 1.84612 -0.00139 -0.00055 -0.00304 -0.00367 1.84245 A29 2.01002 -0.00061 0.00029 -0.00624 -0.00592 2.00409 A30 1.94962 0.00087 0.00224 -0.00200 0.00031 1.94994 A31 1.93980 0.00015 -0.00064 0.00432 0.00367 1.94347 A32 1.80149 0.00091 -0.00104 0.00658 0.00553 1.80702 A33 1.90254 0.00018 0.00025 0.00072 0.00096 1.90350 A34 1.91314 0.00008 -0.00007 0.00041 0.00033 1.91348 A35 1.92075 -0.00015 0.00005 0.00018 0.00023 1.92098 A36 1.85866 -0.00004 -0.00045 0.00017 -0.00028 1.85838 A37 1.93557 0.00008 0.00041 0.00047 0.00087 1.93644 A38 1.93201 -0.00015 -0.00019 -0.00191 -0.00210 1.92991 A39 1.91787 0.00033 -0.00002 0.00074 0.00071 1.91858 A40 1.90796 -0.00013 0.00025 -0.00074 -0.00049 1.90747 A41 1.90624 0.00017 -0.00024 0.00260 0.00236 1.90860 A42 1.93673 0.00010 0.00041 0.00000 0.00040 1.93713 A43 1.93353 -0.00053 -0.00013 -0.00199 -0.00212 1.93141 A44 1.86045 0.00005 -0.00027 -0.00059 -0.00086 1.85959 A45 1.87748 -0.00131 -0.00269 -0.00258 -0.00546 1.87202 A46 1.88807 -0.00048 -0.00043 -0.00368 -0.00405 1.88403 A47 1.90189 0.00111 0.00143 0.00257 0.00403 1.90591 A48 1.86862 0.00051 0.00006 0.00258 0.00267 1.87129 A49 1.91195 -0.00005 0.00189 -0.00123 0.00069 1.91264 A50 2.01135 0.00009 -0.00050 0.00197 0.00146 2.01280 D1 -2.99947 0.00046 -0.00150 -0.00057 -0.00202 -3.00149 D2 -0.97288 0.00022 -0.00110 -0.00093 -0.00203 -0.97491 D3 1.27122 -0.00027 -0.00136 -0.00539 -0.00675 1.26447 D4 1.13893 0.00038 -0.00126 -0.00006 -0.00128 1.13765 D5 -3.11766 0.00014 -0.00085 -0.00042 -0.00129 -3.11895 D6 -0.87356 -0.00035 -0.00111 -0.00489 -0.00602 -0.87958 D7 -0.99138 0.00039 -0.00174 0.00033 -0.00137 -0.99276 D8 1.03521 0.00015 -0.00134 -0.00003 -0.00138 1.03383 D9 -3.00387 -0.00034 -0.00159 -0.00450 -0.00611 -3.00998 D10 1.02425 0.00041 0.00002 0.00228 0.00230 1.02655 D11 -2.13061 0.00017 0.00031 0.00077 0.00108 -2.12954 D12 3.13379 0.00036 -0.00060 0.00368 0.00309 3.13688 D13 -0.02107 0.00012 -0.00032 0.00218 0.00186 -0.01921 D14 -1.01053 0.00027 -0.00044 0.00412 0.00369 -1.00685 D15 2.11779 0.00003 -0.00015 0.00261 0.00246 2.12025 D16 -1.02501 -0.00036 0.00059 -0.00343 -0.00282 -1.02783 D17 1.10440 -0.00011 0.00124 -0.00343 -0.00218 1.10222 D18 3.13384 -0.00003 0.00092 -0.00309 -0.00216 3.13168 D19 0.96759 -0.00028 0.00004 -0.00379 -0.00375 0.96384 D20 3.09700 -0.00003 0.00069 -0.00380 -0.00311 3.09389 D21 -1.15674 0.00005 0.00037 -0.00346 -0.00309 -1.15983 D22 3.13398 -0.00029 0.00032 -0.00411 -0.00378 3.13020 D23 -1.01980 -0.00004 0.00097 -0.00412 -0.00314 -1.02294 D24 1.00965 0.00004 0.00066 -0.00378 -0.00312 1.00652 D25 1.90620 -0.00056 -0.00764 0.00181 -0.00588 1.90032 D26 -0.17073 -0.00013 -0.00862 0.00215 -0.00650 -0.17723 D27 -2.28302 0.00016 -0.00784 0.00758 -0.00028 -2.28331 D28 -0.00334 -0.00020 0.00122 0.00233 0.00356 0.00022 D29 -2.10743 -0.00048 -0.00103 0.00637 0.00530 -2.10213 D30 2.19862 -0.00039 0.00043 0.00346 0.00389 2.20251 D31 2.08459 0.00036 0.00346 0.00501 0.00847 2.09306 D32 -0.01950 0.00008 0.00121 0.00905 0.01021 -0.00929 D33 -1.99663 0.00016 0.00266 0.00614 0.00880 -1.98783 D34 -2.21591 0.00013 0.00187 0.00269 0.00455 -2.21135 D35 1.96319 -0.00015 -0.00038 0.00672 0.00630 1.96949 D36 -0.01394 -0.00007 0.00108 0.00382 0.00489 -0.00906 D37 0.00425 -0.00012 0.00042 -0.00297 -0.00255 0.00169 D38 -3.12301 0.00014 0.00011 -0.00134 -0.00123 -3.12424 D39 3.12396 -0.00010 0.00014 0.00051 0.00065 3.12462 D40 -0.00329 0.00015 -0.00017 0.00214 0.00197 -0.00132 D41 3.14094 -0.00009 -0.00006 0.00056 0.00050 3.14144 D42 -1.03468 0.00003 -0.00049 0.00333 0.00284 -1.03184 D43 0.99925 -0.00008 -0.00012 0.00089 0.00077 1.00002 D44 0.01962 -0.00011 0.00019 -0.00267 -0.00248 0.01715 D45 2.12719 0.00002 -0.00024 0.00010 -0.00014 2.12705 D46 -2.12206 -0.00010 0.00013 -0.00234 -0.00221 -2.12428 D47 0.98059 -0.00009 -0.00054 -0.00355 -0.00407 0.97652 D48 3.02056 -0.00122 0.00001 -0.00837 -0.00840 3.01216 D49 -1.26081 0.00053 -0.00029 0.00122 0.00092 -1.25988 D50 3.12324 0.00007 -0.00101 -0.00359 -0.00458 3.11867 D51 -1.11998 -0.00106 -0.00046 -0.00841 -0.00890 -1.12888 D52 0.88184 0.00068 -0.00076 0.00118 0.00042 0.88226 D53 -1.03534 0.00022 -0.00047 -0.00258 -0.00304 -1.03837 D54 1.00463 -0.00091 0.00007 -0.00740 -0.00736 0.99727 D55 3.00645 0.00083 -0.00023 0.00219 0.00196 3.00841 D56 -3.07132 0.00018 -0.00099 -0.00135 -0.00234 -3.07366 D57 1.18376 0.00007 -0.00055 -0.00220 -0.00274 1.18101 D58 -0.94501 0.00030 -0.00030 -0.00020 -0.00049 -0.94550 D59 1.04226 0.00008 -0.00074 0.00079 0.00004 1.04230 D60 -0.98585 -0.00002 -0.00030 -0.00006 -0.00036 -0.98621 D61 -3.11462 0.00021 -0.00005 0.00194 0.00189 -3.11273 D62 -1.07709 -0.00014 -0.00101 -0.00093 -0.00195 -1.07904 D63 -3.10520 -0.00025 -0.00057 -0.00178 -0.00235 -3.10755 D64 1.04922 -0.00001 -0.00032 0.00022 -0.00010 1.04912 D65 0.29991 0.00025 0.01275 -0.01303 -0.00033 0.29957 D66 2.31293 -0.00008 0.01118 -0.01320 -0.00203 2.31091 D67 -1.77150 0.00044 0.01121 -0.01151 -0.00027 -1.77177 D68 0.20159 0.00028 0.00663 -0.01657 -0.00994 0.19165 D69 -1.87816 0.00054 0.00596 -0.01385 -0.00787 -1.88603 D70 2.31953 -0.00061 0.00621 -0.02186 -0.01567 2.30386 D71 -0.31319 -0.00004 -0.01196 0.01905 0.00717 -0.30602 D72 -2.33905 0.00091 -0.01013 0.02331 0.01323 -2.32582 D73 1.75174 0.00050 -0.01072 0.01997 0.00923 1.76097 D74 -0.01487 -0.00002 0.00024 0.00222 0.00246 -0.01241 D75 -2.12707 -0.00014 -0.00032 0.00265 0.00234 -2.12473 D76 2.09309 0.00008 -0.00016 0.00466 0.00451 2.09759 D77 2.09168 0.00017 0.00085 0.00354 0.00439 2.09608 D78 -0.02051 0.00004 0.00029 0.00398 0.00427 -0.01624 D79 -2.08354 0.00026 0.00045 0.00599 0.00644 -2.07710 D80 -2.13240 0.00008 0.00042 0.00285 0.00327 -2.12913 D81 2.03859 -0.00005 -0.00014 0.00328 0.00315 2.04174 D82 -0.02444 0.00017 0.00002 0.00529 0.00531 -0.01913 Item Value Threshold Converged? Maximum Force 0.005720 0.000450 NO RMS Force 0.000764 0.000300 NO Maximum Displacement 0.024056 0.001800 NO RMS Displacement 0.004378 0.001200 NO Predicted change in Energy=-1.089615D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.874176 0.880826 0.028959 2 6 0 0.710513 0.427523 -0.898911 3 6 0 1.744642 -1.246016 1.152150 4 6 0 1.709748 0.086614 1.311813 5 6 0 1.944101 -1.704514 -0.279823 6 1 0 1.969457 -2.806170 -0.385028 7 1 0 1.837442 1.976174 0.184132 8 1 0 1.592675 0.612428 2.245703 9 1 0 1.661721 -1.982125 1.935233 10 8 0 0.857749 0.973368 -2.231358 11 8 0 0.902552 -1.326570 -2.498748 12 6 0 0.749958 -1.112216 -1.084682 13 6 0 3.262979 -1.072920 -0.794527 14 1 0 3.396676 -1.334395 -1.859771 15 1 0 4.119680 -1.511667 -0.254604 16 6 0 3.227174 0.458602 -0.602307 17 1 0 3.358972 0.981188 -1.565629 18 1 0 4.054723 0.788945 0.050615 19 6 0 1.215099 -0.075535 -3.142771 20 1 0 0.565055 0.007137 -4.026409 21 1 0 2.296111 -0.025329 -3.346855 22 1 0 -0.195750 -1.633427 -0.844382 23 1 0 -0.263050 0.823846 -0.556141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555808 0.000000 3 C 2.408691 2.842007 0.000000 4 C 1.517736 2.449896 1.342614 0.000000 5 C 2.604653 2.539801 1.516756 2.407564 0.000000 6 H 3.711389 3.507960 2.201713 3.363766 1.106959 7 H 1.106894 2.200289 3.365735 2.204179 3.711346 8 H 2.250607 3.271237 2.161658 1.078117 3.445286 9 H 3.446086 3.839736 1.077939 2.161167 2.250173 10 O 2.480065 1.447426 4.142508 3.750506 3.487077 11 O 3.493703 2.381848 3.747621 4.143553 2.480180 12 C 2.544854 1.551407 2.451676 2.846327 1.557110 13 C 2.534566 2.962652 2.474845 2.862466 1.550248 14 H 3.285196 3.353070 3.436378 3.863151 2.177889 15 H 3.293435 3.974670 2.773144 3.288759 2.184255 16 C 1.551571 2.534270 2.860374 2.470792 2.535615 17 H 2.181147 2.786646 3.866888 3.435095 3.296688 18 H 2.182589 3.495135 3.269697 2.753688 3.283482 19 C 3.377704 2.354269 4.482944 4.484896 3.373647 20 H 4.350074 3.158976 5.457040 5.460151 4.343780 21 H 3.520692 2.951547 4.694170 4.696758 3.514293 22 H 3.371763 2.252066 2.810934 3.352408 2.214213 23 H 2.216602 1.105616 3.351628 2.815083 3.367561 6 7 8 9 10 6 H 0.000000 7 H 4.817903 0.000000 8 H 4.330072 2.483906 0.000000 9 H 2.481404 4.331901 2.613974 0.000000 10 O 4.350832 2.792850 4.551315 5.171247 0.000000 11 O 2.792009 4.356602 5.171634 4.546018 2.315863 12 C 2.201402 3.511504 3.843960 3.272299 2.382467 13 C 2.201146 3.505268 3.856593 3.292760 3.469425 14 H 2.525459 4.191493 4.888707 4.222757 3.451087 15 H 2.513207 4.191196 4.141143 3.325399 4.552269 16 C 3.505396 2.202922 3.287311 3.853168 2.921124 17 H 4.203410 2.523235 4.216876 4.890596 2.588315 18 H 4.178873 2.518666 3.303218 4.117897 3.932183 19 C 3.953552 3.957917 5.445320 5.442490 1.434772 20 H 4.811101 4.819204 6.384494 6.379735 2.059486 21 H 4.075806 4.084637 5.672588 5.668506 2.076202 22 H 2.504885 4.268598 4.217932 3.361257 3.135115 23 H 4.265019 2.507574 3.367304 4.217246 2.021113 11 12 13 14 15 11 O 0.000000 12 C 1.438338 0.000000 13 C 2.922383 2.530022 0.000000 14 H 2.574686 2.766811 1.104984 0.000000 15 H 3.926876 3.493367 1.103608 1.769384 0.000000 16 C 3.491016 2.972668 1.543953 2.196539 2.190758 17 H 3.497207 3.379439 2.196173 2.334496 2.917497 18 H 4.572837 3.978038 2.192639 2.931071 2.321678 19 C 1.441368 2.350914 3.271520 2.826677 4.340573 20 H 2.055828 3.152919 4.346306 3.809476 5.400799 21 H 2.086748 2.947769 2.923467 2.266344 3.885437 22 H 2.009318 1.106240 3.504206 3.745125 4.357246 23 H 3.123563 2.248083 4.010913 4.444215 4.975325 16 17 18 19 20 16 C 0.000000 17 H 1.103837 0.000000 18 H 1.104659 1.770105 0.000000 19 C 3.284464 2.863605 4.359875 0.000000 20 H 4.360639 3.848400 5.423203 1.100094 0.000000 21 H 2.938300 2.305540 3.911338 1.101253 1.859946 22 H 4.018905 4.471293 4.973473 3.114502 3.659997 23 H 3.509586 3.763358 4.360337 3.111988 3.659991 21 22 23 21 H 0.000000 22 H 3.880428 0.000000 23 H 3.880527 2.475036 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 -0.798592 1.301128 -0.046233 2 6 0 0.414556 0.766205 -0.860278 3 6 0 -2.019810 -0.685249 -0.650157 4 6 0 -2.025210 0.657258 -0.666204 5 6 0 -0.789769 -1.303302 -0.013322 6 1 0 -0.809246 -2.410089 -0.012190 7 1 0 -0.822781 2.407386 -0.074916 8 1 0 -2.809181 1.285483 -1.057432 9 1 0 -2.799399 -1.328275 -1.025272 10 8 0 1.668685 1.158043 -0.253100 11 8 0 1.675497 -1.157787 -0.242635 12 6 0 0.422299 -0.785077 -0.842132 13 6 0 -0.684800 -0.754144 1.432595 14 1 0 0.243050 -1.134580 1.896656 15 1 0 -1.520586 -1.143832 2.038859 16 6 0 -0.700620 0.789631 1.415323 17 1 0 0.210349 1.199657 1.884866 18 1 0 -1.556062 1.177197 1.996945 19 6 0 2.299312 0.008679 0.329862 20 1 0 3.352850 0.003001 0.013265 21 1 0 2.134684 0.018499 1.418695 22 1 0 0.460934 -1.261065 -1.839985 23 1 0 0.457745 1.213783 -1.870325 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9968779 1.1849261 1.0819169 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 389.2094565039 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:\computaional year 3\exercise 2\EXO\exodioxole.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003859 -0.000732 0.000960 Ang= -0.46 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) = -0.113570881237 A.U. after 10 cycles NFock= 9 Conv=0.80D-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 -0.000432978 -0.001003771 -0.000353353 2 6 0.001117002 0.003421916 -0.000883011 3 6 0.000303435 0.000931994 0.000090927 4 6 -0.000249363 -0.000365631 -0.000108767 5 6 -0.000674213 0.000190084 -0.000612281 6 1 0.000172147 -0.000020146 0.000048346 7 1 0.000222982 -0.000094842 0.000124984 8 1 0.000003794 0.000110540 -0.000051156 9 1 -0.000048409 -0.000204454 -0.000031804 10 8 -0.001425234 0.000846420 0.001617986 11 8 0.001075819 0.001237091 -0.003990465 12 6 0.000714869 -0.003359285 0.003275086 13 6 0.000437736 -0.000172391 0.000142443 14 1 0.000204870 0.000097082 -0.000057385 15 1 -0.000103021 0.000058577 0.000078160 16 6 -0.000391115 0.000313667 0.000745433 17 1 0.000006224 0.000102762 -0.000360298 18 1 -0.000233743 -0.000319276 -0.000398368 19 6 0.001680370 -0.001892975 -0.001112189 20 1 -0.000042822 0.000296392 0.000659412 21 1 -0.000791712 -0.000583599 0.000049672 22 1 -0.000988330 0.000553804 0.000918390 23 1 -0.000558308 -0.000143959 0.000208239 ------------------------------------------------------------------- Cartesian Forces: Max 0.003990465 RMS 0.001056280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003298947 RMS 0.000430143 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 12 13 14 15 DE= -1.57D-04 DEPred=-1.09D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 4.96D-02 DXNew= 1.5034D+00 1.4883D-01 Trust test= 1.44D+00 RLast= 4.96D-02 DXMaxT set to 8.94D-01 ITU= 1 1 0 0 -1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00318 0.00351 0.00545 0.01208 0.01651 Eigenvalues --- 0.01908 0.01943 0.02299 0.03085 0.03506 Eigenvalues --- 0.03905 0.04269 0.04424 0.04903 0.05000 Eigenvalues --- 0.05223 0.05231 0.05762 0.06684 0.06778 Eigenvalues --- 0.07080 0.07722 0.07850 0.07907 0.08312 Eigenvalues --- 0.08532 0.08782 0.09415 0.10089 0.10718 Eigenvalues --- 0.11313 0.11743 0.12302 0.15973 0.16004 Eigenvalues --- 0.16773 0.18954 0.19501 0.23714 0.25065 Eigenvalues --- 0.25512 0.26119 0.27518 0.28203 0.28979 Eigenvalues --- 0.30585 0.32555 0.32907 0.32999 0.33108 Eigenvalues --- 0.33327 0.33351 0.33572 0.34107 0.34415 Eigenvalues --- 0.36180 0.36232 0.36603 0.37311 0.38458 Eigenvalues --- 0.43327 0.51478 0.58824 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-5.58784707D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.79733 -0.79733 Iteration 1 RMS(Cart)= 0.00589959 RMS(Int)= 0.00003196 Iteration 2 RMS(Cart)= 0.00003200 RMS(Int)= 0.00001539 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94005 -0.00074 -0.00323 0.00068 -0.00256 2.93750 R2 2.86811 -0.00013 0.00042 0.00016 0.00059 2.86869 R3 2.09173 -0.00008 0.00023 0.00000 0.00023 2.09195 R4 2.93204 -0.00029 -0.00082 -0.00038 -0.00120 2.93084 R5 2.73524 -0.00073 0.00114 -0.00356 -0.00243 2.73281 R6 2.93173 0.00175 0.00662 0.00229 0.00889 2.94062 R7 2.08931 0.00050 0.00055 0.00047 0.00103 2.09034 R8 2.53717 -0.00034 -0.00132 0.00095 -0.00036 2.53681 R9 2.86625 0.00011 0.00035 0.00096 0.00132 2.86757 R10 2.03701 0.00012 -0.00038 0.00064 0.00026 2.03727 R11 2.03735 0.00001 -0.00044 0.00047 0.00003 2.03738 R12 2.09185 0.00002 0.00020 0.00006 0.00026 2.09211 R13 2.94251 -0.00077 -0.00357 0.00035 -0.00322 2.93929 R14 2.92954 0.00017 -0.00008 0.00056 0.00048 2.93002 R15 2.71133 0.00193 0.00268 0.00202 0.00472 2.71604 R16 2.71807 0.00330 0.00404 0.00388 0.00792 2.72598 R17 2.72379 -0.00107 0.00011 -0.00189 -0.00177 2.72202 R18 2.09049 0.00078 0.00097 -0.00037 0.00059 2.09109 R19 2.08812 0.00006 -0.00007 -0.00004 -0.00011 2.08800 R20 2.08552 -0.00007 0.00066 -0.00028 0.00038 2.08590 R21 2.91765 0.00006 0.00084 -0.00020 0.00064 2.91829 R22 2.08595 0.00036 0.00008 0.00057 0.00065 2.08660 R23 2.08750 -0.00051 0.00064 -0.00112 -0.00049 2.08702 R24 2.07888 -0.00048 -0.00177 -0.00002 -0.00178 2.07709 R25 2.08107 -0.00081 -0.00324 -0.00049 -0.00373 2.07733 A1 1.84481 0.00015 -0.00069 -0.00025 -0.00095 1.84386 A2 1.92528 -0.00011 0.00121 0.00040 0.00162 1.92690 A3 1.90741 0.00016 -0.00118 0.00291 0.00174 1.90915 A4 1.97767 -0.00004 -0.00071 -0.00104 -0.00174 1.97593 A5 1.87126 -0.00013 0.00123 -0.00025 0.00098 1.87224 A6 1.93399 -0.00002 0.00005 -0.00156 -0.00152 1.93248 A7 1.94234 0.00025 0.00449 0.00379 0.00827 1.95061 A8 1.91938 -0.00045 -0.00063 -0.00194 -0.00258 1.91680 A9 1.94902 0.00021 0.00191 -0.00034 0.00153 1.95056 A10 1.83533 0.00014 -0.00187 0.00130 -0.00059 1.83474 A11 1.81295 -0.00004 -0.00015 -0.00054 -0.00071 1.81224 A12 1.99905 -0.00006 -0.00358 -0.00177 -0.00535 1.99370 A13 1.99954 0.00014 0.00080 -0.00034 0.00045 1.99999 A14 2.20113 0.00010 0.00008 0.00099 0.00107 2.20221 A15 2.08236 -0.00024 -0.00083 -0.00069 -0.00152 2.08084 A16 1.99991 0.00009 0.00057 -0.00071 -0.00015 1.99976 A17 2.08142 -0.00017 -0.00031 -0.00038 -0.00068 2.08073 A18 2.20176 0.00007 -0.00028 0.00111 0.00083 2.20259 A19 1.97532 0.00011 -0.00177 0.00024 -0.00152 1.97380 A20 1.84644 -0.00016 0.00127 -0.00145 -0.00019 1.84625 A21 1.87777 -0.00014 -0.00056 -0.00207 -0.00263 1.87514 A22 1.92517 0.00008 0.00166 0.00030 0.00196 1.92713 A23 1.93309 -0.00005 0.00106 -0.00139 -0.00034 1.93275 A24 1.90271 0.00015 -0.00175 0.00455 0.00279 1.90550 A25 1.91178 0.00034 0.00462 -0.00280 0.00175 1.91353 A26 1.91020 -0.00011 0.00568 -0.00290 0.00275 1.91296 A27 1.91253 0.00011 0.00000 0.00051 0.00050 1.91304 A28 1.84245 -0.00067 -0.00292 -0.00129 -0.00424 1.83821 A29 2.00409 -0.00047 -0.00472 -0.00367 -0.00837 1.99573 A30 1.94994 0.00027 0.00025 0.00247 0.00275 1.95269 A31 1.94347 0.00023 0.00293 0.00164 0.00455 1.94802 A32 1.80702 0.00051 0.00441 0.00033 0.00468 1.81171 A33 1.90350 0.00019 0.00077 0.00147 0.00224 1.90574 A34 1.91348 0.00003 0.00027 -0.00070 -0.00042 1.91305 A35 1.92098 -0.00020 0.00019 -0.00083 -0.00066 1.92032 A36 1.85838 -0.00003 -0.00022 -0.00023 -0.00045 1.85793 A37 1.93644 -0.00001 0.00070 -0.00039 0.00031 1.93675 A38 1.92991 0.00002 -0.00167 0.00071 -0.00096 1.92895 A39 1.91858 0.00029 0.00057 0.00045 0.00100 1.91958 A40 1.90747 -0.00005 -0.00039 0.00089 0.00051 1.90798 A41 1.90860 0.00004 0.00188 -0.00041 0.00147 1.91007 A42 1.93713 -0.00002 0.00032 -0.00012 0.00020 1.93733 A43 1.93141 -0.00032 -0.00169 -0.00059 -0.00227 1.92914 A44 1.85959 0.00006 -0.00069 -0.00023 -0.00092 1.85867 A45 1.87202 0.00022 -0.00436 0.00141 -0.00297 1.86904 A46 1.88403 -0.00060 -0.00323 -0.00390 -0.00710 1.87692 A47 1.90591 0.00056 0.00321 0.00315 0.00635 1.91226 A48 1.87129 -0.00003 0.00213 -0.00064 0.00146 1.87275 A49 1.91264 -0.00034 0.00055 -0.00042 0.00015 1.91280 A50 2.01280 0.00018 0.00116 0.00040 0.00157 2.01437 D1 -3.00149 0.00003 -0.00161 -0.00573 -0.00730 -3.00879 D2 -0.97491 0.00008 -0.00162 -0.00306 -0.00468 -0.97959 D3 1.26447 -0.00020 -0.00539 -0.00722 -0.01262 1.25185 D4 1.13765 0.00005 -0.00102 -0.00454 -0.00554 1.13212 D5 -3.11895 0.00009 -0.00103 -0.00188 -0.00291 -3.12186 D6 -0.87958 -0.00019 -0.00480 -0.00604 -0.01085 -0.89042 D7 -0.99276 0.00004 -0.00110 -0.00477 -0.00584 -0.99859 D8 1.03383 0.00008 -0.00110 -0.00210 -0.00321 1.03062 D9 -3.00998 -0.00020 -0.00487 -0.00626 -0.01115 -3.02113 D10 1.02655 0.00029 0.00183 0.00077 0.00260 1.02915 D11 -2.12954 0.00017 0.00086 0.00220 0.00306 -2.12648 D12 3.13688 0.00023 0.00246 0.00049 0.00295 3.13983 D13 -0.01921 0.00011 0.00148 0.00192 0.00341 -0.01580 D14 -1.00685 0.00009 0.00294 -0.00234 0.00061 -1.00624 D15 2.12025 -0.00004 0.00196 -0.00090 0.00107 2.12132 D16 -1.02783 -0.00026 -0.00225 -0.00366 -0.00590 -1.03372 D17 1.10222 -0.00013 -0.00174 -0.00294 -0.00467 1.09755 D18 3.13168 -0.00007 -0.00172 -0.00294 -0.00466 3.12702 D19 0.96384 -0.00007 -0.00299 -0.00263 -0.00563 0.95822 D20 3.09389 0.00006 -0.00248 -0.00192 -0.00440 3.08948 D21 -1.15983 0.00012 -0.00247 -0.00192 -0.00439 -1.16422 D22 3.13020 -0.00022 -0.00301 -0.00508 -0.00809 3.12211 D23 -1.02294 -0.00009 -0.00251 -0.00437 -0.00687 -1.02981 D24 1.00652 -0.00002 -0.00249 -0.00437 -0.00686 0.99967 D25 1.90032 -0.00031 -0.00469 -0.00973 -0.01444 1.88588 D26 -0.17723 0.00001 -0.00518 -0.01017 -0.01537 -0.19260 D27 -2.28331 0.00004 -0.00023 -0.00851 -0.00875 -2.29206 D28 0.00022 -0.00017 0.00284 0.00195 0.00479 0.00501 D29 -2.10213 -0.00017 0.00423 -0.00051 0.00371 -2.09842 D30 2.20251 -0.00014 0.00310 0.00174 0.00484 2.20735 D31 2.09306 -0.00003 0.00675 0.00617 0.01291 2.10597 D32 -0.00929 -0.00003 0.00814 0.00372 0.01182 0.00253 D33 -1.98783 0.00000 0.00702 0.00596 0.01295 -1.97488 D34 -2.21135 -0.00003 0.00363 0.00545 0.00908 -2.20227 D35 1.96949 -0.00002 0.00502 0.00300 0.00799 1.97748 D36 -0.00906 0.00001 0.00390 0.00524 0.00913 0.00007 D37 0.00169 -0.00002 -0.00203 0.00276 0.00073 0.00242 D38 -3.12424 0.00012 -0.00098 0.00122 0.00025 -3.12399 D39 3.12462 -0.00004 0.00052 0.00037 0.00089 3.12551 D40 -0.00132 0.00010 0.00157 -0.00117 0.00041 -0.00091 D41 3.14144 -0.00007 0.00040 -0.00240 -0.00200 3.13944 D42 -1.03184 -0.00001 0.00226 -0.00286 -0.00060 -1.03244 D43 1.00002 0.00001 0.00061 0.00067 0.00128 1.00130 D44 0.01715 -0.00006 -0.00198 -0.00020 -0.00217 0.01497 D45 2.12705 0.00000 -0.00011 -0.00067 -0.00077 2.12628 D46 -2.12428 0.00003 -0.00177 0.00287 0.00110 -2.12317 D47 0.97652 0.00000 -0.00325 0.00011 -0.00313 0.97339 D48 3.01216 -0.00059 -0.00670 0.00032 -0.00640 3.00576 D49 -1.25988 0.00036 0.00074 0.00329 0.00403 -1.25585 D50 3.11867 0.00008 -0.00365 -0.00033 -0.00397 3.11470 D51 -1.12888 -0.00051 -0.00710 -0.00012 -0.00724 -1.13612 D52 0.88226 0.00044 0.00034 0.00285 0.00320 0.88546 D53 -1.03837 0.00018 -0.00242 0.00110 -0.00132 -1.03969 D54 0.99727 -0.00041 -0.00587 0.00131 -0.00458 0.99268 D55 3.00841 0.00054 0.00156 0.00427 0.00585 3.01426 D56 -3.07366 0.00012 -0.00187 -0.00575 -0.00761 -3.08127 D57 1.18101 0.00002 -0.00219 -0.00592 -0.00810 1.17292 D58 -0.94550 0.00010 -0.00039 -0.00581 -0.00620 -0.95170 D59 1.04230 0.00010 0.00003 -0.00377 -0.00374 1.03856 D60 -0.98621 0.00001 -0.00029 -0.00394 -0.00422 -0.99044 D61 -3.11273 0.00008 0.00151 -0.00383 -0.00232 -3.11505 D62 -1.07904 -0.00007 -0.00155 -0.00624 -0.00780 -1.08684 D63 -3.10755 -0.00017 -0.00187 -0.00641 -0.00829 -3.11584 D64 1.04912 -0.00009 -0.00008 -0.00630 -0.00639 1.04273 D65 0.29957 0.00031 -0.00026 0.01372 0.01346 0.31304 D66 2.31091 0.00009 -0.00162 0.01175 0.01018 2.32108 D67 -1.77177 0.00028 -0.00021 0.01171 0.01152 -1.76025 D68 0.19165 0.00021 -0.00793 0.00422 -0.00372 0.18793 D69 -1.88603 0.00034 -0.00628 0.00306 -0.00321 -1.88924 D70 2.30386 -0.00038 -0.01250 -0.00035 -0.01288 2.29098 D71 -0.30602 -0.00017 0.00572 -0.01103 -0.00527 -0.31128 D72 -2.32582 0.00043 0.01055 -0.00689 0.00369 -2.32212 D73 1.76097 0.00044 0.00736 -0.00669 0.00069 1.76166 D74 -0.01241 0.00003 0.00196 0.00635 0.00832 -0.00409 D75 -2.12473 -0.00009 0.00187 0.00501 0.00688 -2.11785 D76 2.09759 0.00005 0.00359 0.00575 0.00934 2.10693 D77 2.09608 0.00013 0.00350 0.00739 0.01089 2.10697 D78 -0.01624 0.00001 0.00341 0.00605 0.00946 -0.00679 D79 -2.07710 0.00015 0.00513 0.00678 0.01191 -2.06519 D80 -2.12913 0.00010 0.00261 0.00731 0.00992 -2.11921 D81 2.04174 -0.00002 0.00251 0.00597 0.00848 2.05022 D82 -0.01913 0.00012 0.00423 0.00670 0.01094 -0.00819 Item Value Threshold Converged? Maximum Force 0.003299 0.000450 NO RMS Force 0.000430 0.000300 NO Maximum Displacement 0.030259 0.001800 NO RMS Displacement 0.005906 0.001200 NO Predicted change in Energy=-6.896781D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.875555 0.879890 0.026336 2 6 0 0.710341 0.428826 -0.898409 3 6 0 1.743462 -1.245478 1.152015 4 6 0 1.709618 0.087155 1.310277 5 6 0 1.944461 -1.706459 -0.279684 6 1 0 1.970641 -2.808568 -0.381337 7 1 0 1.842400 1.975330 0.182523 8 1 0 1.592054 0.614808 2.243085 9 1 0 1.658757 -1.981666 1.935025 10 8 0 0.841736 0.974281 -2.231276 11 8 0 0.907780 -1.323137 -2.504741 12 6 0 0.752713 -1.115390 -1.085697 13 6 0 3.266363 -1.076520 -0.789392 14 1 0 3.409838 -1.343382 -1.851962 15 1 0 4.119630 -1.510759 -0.240055 16 6 0 3.227357 0.456224 -0.604962 17 1 0 3.357663 0.974509 -1.571200 18 1 0 4.056540 0.789499 0.043949 19 6 0 1.213402 -0.070095 -3.146088 20 1 0 0.561506 0.013741 -4.027072 21 1 0 2.292079 -0.013921 -3.350316 22 1 0 -0.196913 -1.630251 -0.845713 23 1 0 -0.264584 0.817127 -0.548648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554456 0.000000 3 C 2.408691 2.841632 0.000000 4 C 1.518047 2.448180 1.342424 0.000000 5 C 2.605302 2.542699 1.517454 2.408356 0.000000 6 H 3.712137 3.512328 2.201370 3.363764 1.107097 7 H 1.107015 2.200373 3.365012 2.203330 3.712091 8 H 2.250471 3.268179 2.161949 1.078133 3.446279 9 H 3.446534 3.839051 1.078078 2.161693 2.249955 10 O 2.484854 1.446140 4.145732 3.752706 3.494436 11 O 3.492315 2.385091 3.751834 4.145627 2.484456 12 C 2.545296 1.556109 2.450686 2.846484 1.555405 13 C 2.535211 2.968366 2.473223 2.861154 1.550500 14 H 3.290131 3.367086 3.436607 3.864833 2.179727 15 H 3.289687 3.977270 2.766660 3.281008 2.184314 16 C 1.550935 2.534212 2.860892 2.471413 2.535513 17 H 2.181219 2.785450 3.866509 3.436038 3.294350 18 H 2.182928 3.495021 3.274031 2.757702 3.285640 19 C 3.377157 2.356704 4.487335 4.486662 3.380593 20 H 4.348224 3.159585 5.459449 5.459930 4.349088 21 H 3.517694 2.951233 4.699862 4.697936 3.523394 22 H 3.369925 2.250708 2.811409 3.351512 2.216231 23 H 2.216921 1.106159 3.343477 2.808190 3.364626 6 7 8 9 10 6 H 0.000000 7 H 4.818720 0.000000 8 H 4.330177 2.481855 0.000000 9 H 2.479228 4.331605 2.615537 0.000000 10 O 4.359662 2.798187 4.551055 5.173317 0.000000 11 O 2.800897 4.356005 5.173559 4.550730 2.314579 12 C 2.201437 3.514021 3.844330 3.270491 2.384743 13 C 2.201226 3.505150 3.854843 3.290308 3.487639 14 H 2.526023 4.196408 4.889607 4.220777 3.480027 15 H 2.514443 4.185351 4.131907 3.317924 4.570008 16 C 3.505455 2.201345 3.287968 3.854263 2.933338 17 H 4.201342 2.524522 4.218475 4.890692 2.601074 18 H 4.180662 2.515514 3.307629 4.123699 3.942811 19 C 3.964403 3.957152 5.445700 5.447031 1.437267 20 H 4.821045 4.817594 6.382647 6.382178 2.055736 21 H 4.090014 4.079251 5.671991 5.675205 2.081416 22 H 2.510452 4.268053 4.216796 3.361473 3.127645 23 H 4.262615 2.513051 3.358841 4.207269 2.019871 11 12 13 14 15 11 O 0.000000 12 C 1.442529 0.000000 13 C 2.926800 2.531352 0.000000 14 H 2.585890 2.774789 1.104923 0.000000 15 H 3.934462 3.493931 1.103811 1.769199 0.000000 16 C 3.486506 2.970680 1.544293 2.197019 2.190509 17 H 3.486058 3.374781 2.196879 2.335416 2.920462 18 H 4.568779 3.977433 2.191088 2.926070 2.318583 19 C 1.440432 2.355862 3.283528 2.849623 4.355078 20 H 2.055393 3.156451 4.357464 3.832216 5.415334 21 H 2.084545 2.951505 2.938823 2.293887 3.905662 22 H 2.016690 1.106555 3.507715 3.755460 4.360463 23 H 3.127533 2.248985 4.013905 4.457331 4.973491 16 17 18 19 20 16 C 0.000000 17 H 1.104181 0.000000 18 H 1.104401 1.769566 0.000000 19 C 3.284867 2.858202 4.358746 0.000000 20 H 4.360435 3.843549 5.421279 1.099150 0.000000 21 H 2.938155 2.297328 3.908944 1.099277 1.858399 22 H 4.017084 4.466107 4.973786 3.116857 3.660458 23 H 3.510993 3.767101 4.361656 3.117418 3.664326 21 22 23 21 H 0.000000 22 H 3.883380 0.000000 23 H 3.882849 2.466269 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 -0.793590 1.302778 -0.028986 2 6 0 0.417129 0.776877 -0.849915 3 6 0 -2.021222 -0.670293 -0.662786 4 6 0 -2.021478 0.672130 -0.660683 5 6 0 -0.795233 -1.302523 -0.030407 6 1 0 -0.821787 -2.409224 -0.043507 7 1 0 -0.816446 2.409493 -0.040901 8 1 0 -2.801456 1.309324 -1.045376 9 1 0 -2.801486 -1.306210 -1.048853 10 8 0 1.677079 1.157208 -0.250587 11 8 0 1.675525 -1.157366 -0.246758 12 6 0 0.420019 -0.779228 -0.848093 13 6 0 -0.696933 -0.772854 1.423497 14 1 0 0.222592 -1.167215 1.892334 15 1 0 -1.542172 -1.161767 2.017396 16 6 0 -0.699452 0.771436 1.425047 17 1 0 0.214759 1.168174 1.900478 18 1 0 -1.551187 1.156795 2.013050 19 6 0 2.301978 0.002433 0.333991 20 1 0 3.354295 -0.001071 0.016588 21 1 0 2.137026 0.005191 1.420818 22 1 0 0.461172 -1.236516 -1.854899 23 1 0 0.456542 1.229746 -1.858351 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9954504 1.1825607 1.0801553 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 389.0485312544 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:\computaional year 3\exercise 2\EXO\exodioxole.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.005752 0.000742 0.001435 Ang= -0.68 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) = -0.113649858924 A.U. after 11 cycles NFock= 10 Conv=0.66D-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 -0.000268740 -0.000525611 -0.000189753 2 6 0.000526084 0.000705576 -0.001347766 3 6 0.000170737 0.000630537 0.000012509 4 6 -0.000182410 -0.000310982 -0.000169274 5 6 -0.000400642 0.000174470 -0.000502045 6 1 0.000100097 0.000028716 -0.000079164 7 1 0.000092681 -0.000029094 0.000044450 8 1 0.000011193 0.000050339 -0.000035682 9 1 -0.000026716 -0.000081448 -0.000017036 10 8 -0.000171023 0.000452756 0.001054587 11 8 0.000628901 0.000403832 -0.001202150 12 6 0.000501753 -0.000563657 0.000936973 13 6 0.000199649 -0.000011118 -0.000050264 14 1 -0.000010079 0.000119031 -0.000013780 15 1 -0.000168041 0.000026207 0.000023817 16 6 -0.000075464 0.000021216 0.000365735 17 1 -0.000072830 -0.000006297 -0.000227192 18 1 -0.000206284 -0.000135871 -0.000238990 19 6 0.000217715 -0.001076766 0.000923556 20 1 -0.000185454 0.000104780 0.000047554 21 1 -0.000106093 -0.000191322 0.000224324 22 1 -0.000323594 0.000195613 0.000288597 23 1 -0.000251441 0.000019095 0.000150996 ------------------------------------------------------------------- Cartesian Forces: Max 0.001347766 RMS 0.000412863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001245995 RMS 0.000216577 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 12 13 14 15 16 DE= -7.90D-05 DEPred=-6.90D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 7.00D-02 DXNew= 1.5034D+00 2.0998D-01 Trust test= 1.15D+00 RLast= 7.00D-02 DXMaxT set to 8.94D-01 ITU= 1 1 1 0 0 -1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00323 0.00387 0.00548 0.01207 0.01646 Eigenvalues --- 0.01904 0.01944 0.02260 0.03070 0.03441 Eigenvalues --- 0.03928 0.04221 0.04406 0.04895 0.05034 Eigenvalues --- 0.05208 0.05242 0.05781 0.06585 0.06726 Eigenvalues --- 0.07077 0.07721 0.07855 0.07900 0.08279 Eigenvalues --- 0.08521 0.08807 0.09459 0.10089 0.10678 Eigenvalues --- 0.11214 0.11731 0.12201 0.15928 0.16004 Eigenvalues --- 0.16599 0.18952 0.19957 0.23333 0.24996 Eigenvalues --- 0.25495 0.25625 0.27396 0.28108 0.28938 Eigenvalues --- 0.30340 0.32523 0.32937 0.33021 0.33091 Eigenvalues --- 0.33299 0.33356 0.33545 0.34099 0.34708 Eigenvalues --- 0.35979 0.36222 0.36513 0.37261 0.38150 Eigenvalues --- 0.41025 0.51342 0.59097 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-1.20387356D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.17802 -0.18310 0.00508 Iteration 1 RMS(Cart)= 0.00253392 RMS(Int)= 0.00000409 Iteration 2 RMS(Cart)= 0.00000390 RMS(Int)= 0.00000229 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93750 -0.00063 -0.00043 -0.00138 -0.00182 2.93568 R2 2.86869 -0.00019 0.00010 -0.00034 -0.00024 2.86846 R3 2.09195 -0.00003 0.00004 0.00013 0.00017 2.09212 R4 2.93084 -0.00020 -0.00021 -0.00051 -0.00072 2.93012 R5 2.73281 -0.00125 -0.00044 -0.00212 -0.00256 2.73025 R6 2.94062 0.00018 0.00154 0.00024 0.00178 2.94240 R7 2.09034 0.00028 0.00018 0.00054 0.00072 2.09105 R8 2.53681 -0.00036 -0.00006 -0.00061 -0.00067 2.53615 R9 2.86757 0.00001 0.00023 -0.00014 0.00009 2.86766 R10 2.03727 0.00005 0.00005 -0.00001 0.00004 2.03731 R11 2.03738 -0.00001 0.00001 -0.00009 -0.00008 2.03730 R12 2.09211 -0.00002 0.00004 -0.00001 0.00003 2.09214 R13 2.93929 -0.00081 -0.00055 -0.00208 -0.00263 2.93666 R14 2.93002 -0.00010 0.00009 -0.00018 -0.00010 2.92992 R15 2.71604 0.00035 0.00082 0.00044 0.00127 2.71731 R16 2.72598 0.00030 0.00138 0.00004 0.00143 2.72741 R17 2.72202 -0.00096 -0.00032 -0.00147 -0.00178 2.72024 R18 2.09109 0.00025 0.00010 0.00026 0.00036 2.09144 R19 2.08800 -0.00002 -0.00002 -0.00003 -0.00005 2.08796 R20 2.08590 -0.00013 0.00006 -0.00021 -0.00014 2.08576 R21 2.91829 -0.00022 0.00011 -0.00025 -0.00014 2.91815 R22 2.08660 0.00019 0.00012 0.00039 0.00051 2.08711 R23 2.08702 -0.00034 -0.00009 -0.00048 -0.00057 2.08645 R24 2.07709 0.00008 -0.00031 0.00037 0.00006 2.07715 R25 2.07733 -0.00016 -0.00064 -0.00017 -0.00081 2.07652 A1 1.84386 0.00011 -0.00016 0.00090 0.00074 1.84460 A2 1.92690 0.00000 0.00028 0.00048 0.00076 1.92766 A3 1.90915 -0.00013 0.00032 -0.00151 -0.00119 1.90796 A4 1.97593 -0.00004 -0.00031 -0.00046 -0.00077 1.97516 A5 1.87224 0.00006 0.00017 0.00109 0.00125 1.87349 A6 1.93248 -0.00001 -0.00027 -0.00049 -0.00076 1.93171 A7 1.95061 -0.00032 0.00144 -0.00059 0.00086 1.95147 A8 1.91680 -0.00016 -0.00045 -0.00077 -0.00122 1.91558 A9 1.95056 0.00014 0.00026 0.00030 0.00055 1.95111 A10 1.83474 0.00033 -0.00009 0.00069 0.00059 1.83533 A11 1.81224 0.00008 -0.00012 0.00155 0.00143 1.81366 A12 1.99370 -0.00006 -0.00093 -0.00106 -0.00199 1.99171 A13 1.99999 0.00004 0.00008 -0.00008 -0.00001 1.99998 A14 2.20221 0.00005 0.00019 0.00042 0.00061 2.20282 A15 2.08084 -0.00009 -0.00027 -0.00030 -0.00057 2.08028 A16 1.99976 0.00000 -0.00003 -0.00002 -0.00005 1.99971 A17 2.08073 -0.00006 -0.00012 -0.00026 -0.00038 2.08035 A18 2.20259 0.00006 0.00015 0.00026 0.00041 2.20301 A19 1.97380 0.00006 -0.00026 0.00022 -0.00003 1.97376 A20 1.84625 -0.00005 -0.00004 0.00003 -0.00001 1.84624 A21 1.87514 0.00004 -0.00046 -0.00007 -0.00053 1.87461 A22 1.92713 0.00006 0.00034 0.00035 0.00069 1.92782 A23 1.93275 -0.00004 -0.00007 -0.00043 -0.00050 1.93226 A24 1.90550 -0.00008 0.00051 -0.00011 0.00039 1.90589 A25 1.91353 -0.00052 0.00028 -0.00087 -0.00060 1.91293 A26 1.91296 -0.00063 0.00045 -0.00068 -0.00023 1.91273 A27 1.91304 0.00015 0.00009 0.00072 0.00081 1.91385 A28 1.83821 0.00000 -0.00074 -0.00060 -0.00134 1.83687 A29 1.99573 -0.00025 -0.00146 -0.00195 -0.00340 1.99232 A30 1.95269 -0.00036 0.00049 -0.00197 -0.00148 1.95120 A31 1.94802 0.00018 0.00079 0.00149 0.00228 1.95030 A32 1.81171 0.00025 0.00081 0.00212 0.00292 1.81462 A33 1.90574 0.00007 0.00039 0.00026 0.00065 1.90640 A34 1.91305 -0.00001 -0.00008 -0.00050 -0.00058 1.91248 A35 1.92032 -0.00010 -0.00012 -0.00021 -0.00033 1.91999 A36 1.85793 0.00003 -0.00008 0.00068 0.00060 1.85853 A37 1.93675 -0.00001 0.00005 -0.00036 -0.00031 1.93645 A38 1.92895 0.00003 -0.00016 0.00014 -0.00002 1.92894 A39 1.91958 0.00010 0.00017 -0.00001 0.00016 1.91974 A40 1.90798 -0.00002 0.00009 -0.00079 -0.00070 1.90728 A41 1.91007 0.00001 0.00025 0.00101 0.00126 1.91133 A42 1.93733 -0.00003 0.00003 -0.00081 -0.00078 1.93656 A43 1.92914 -0.00010 -0.00039 0.00033 -0.00007 1.92907 A44 1.85867 0.00005 -0.00016 0.00029 0.00013 1.85881 A45 1.86904 0.00079 -0.00050 0.00045 -0.00006 1.86899 A46 1.87692 -0.00037 -0.00124 -0.00132 -0.00256 1.87436 A47 1.91226 -0.00006 0.00111 -0.00008 0.00103 1.91329 A48 1.87275 -0.00018 0.00025 0.00064 0.00088 1.87363 A49 1.91280 -0.00032 0.00002 -0.00071 -0.00068 1.91211 A50 2.01437 0.00020 0.00027 0.00100 0.00127 2.01565 D1 -3.00879 -0.00004 -0.00129 0.00230 0.00101 -3.00778 D2 -0.97959 0.00007 -0.00082 0.00231 0.00149 -0.97809 D3 1.25185 -0.00003 -0.00221 0.00054 -0.00167 1.25018 D4 1.13212 -0.00006 -0.00098 0.00202 0.00105 1.13316 D5 -3.12186 0.00006 -0.00051 0.00204 0.00152 -3.12034 D6 -0.89042 -0.00004 -0.00190 0.00026 -0.00164 -0.89207 D7 -0.99859 0.00003 -0.00103 0.00332 0.00229 -0.99630 D8 1.03062 0.00014 -0.00056 0.00334 0.00277 1.03339 D9 -3.02113 0.00005 -0.00195 0.00156 -0.00040 -3.02153 D10 1.02915 0.00004 0.00045 0.00141 0.00186 1.03101 D11 -2.12648 -0.00001 0.00054 -0.00006 0.00049 -2.12599 D12 3.13983 0.00009 0.00051 0.00233 0.00284 -3.14052 D13 -0.01580 0.00004 0.00060 0.00087 0.00147 -0.01433 D14 -1.00624 0.00010 0.00009 0.00218 0.00227 -1.00397 D15 2.12132 0.00005 0.00018 0.00072 0.00090 2.12222 D16 -1.03372 -0.00013 -0.00104 -0.00152 -0.00256 -1.03628 D17 1.09755 -0.00013 -0.00082 -0.00305 -0.00387 1.09367 D18 3.12702 -0.00008 -0.00082 -0.00258 -0.00339 3.12363 D19 0.95822 -0.00003 -0.00098 -0.00064 -0.00163 0.95659 D20 3.08948 -0.00003 -0.00077 -0.00217 -0.00294 3.08654 D21 -1.16422 0.00002 -0.00077 -0.00170 -0.00246 -1.16669 D22 3.12211 -0.00005 -0.00142 -0.00080 -0.00222 3.11988 D23 -1.02981 -0.00004 -0.00121 -0.00233 -0.00354 -1.03335 D24 0.99967 0.00001 -0.00120 -0.00185 -0.00306 0.99661 D25 1.88588 -0.00008 -0.00254 -0.00088 -0.00342 1.88245 D26 -0.19260 0.00008 -0.00270 -0.00006 -0.00277 -0.19537 D27 -2.29206 -0.00003 -0.00156 0.00012 -0.00144 -2.29350 D28 0.00501 -0.00012 0.00084 -0.00341 -0.00257 0.00244 D29 -2.09842 0.00023 0.00063 -0.00110 -0.00047 -2.09889 D30 2.20735 0.00006 0.00084 -0.00232 -0.00148 2.20587 D31 2.10597 -0.00039 0.00225 -0.00411 -0.00186 2.10411 D32 0.00253 -0.00004 0.00205 -0.00180 0.00025 0.00278 D33 -1.97488 -0.00021 0.00226 -0.00303 -0.00077 -1.97564 D34 -2.20227 -0.00013 0.00159 -0.00235 -0.00076 -2.20303 D35 1.97748 0.00022 0.00139 -0.00005 0.00134 1.97882 D36 0.00007 0.00005 0.00160 -0.00127 0.00033 0.00040 D37 0.00242 -0.00003 0.00014 -0.00269 -0.00255 -0.00013 D38 -3.12399 0.00002 0.00005 -0.00111 -0.00106 -3.12505 D39 3.12551 0.00000 0.00016 -0.00033 -0.00017 3.12534 D40 -0.00091 0.00005 0.00006 0.00126 0.00132 0.00041 D41 3.13944 0.00001 -0.00036 0.00133 0.00097 3.14042 D42 -1.03244 0.00009 -0.00012 0.00192 0.00180 -1.03064 D43 1.00130 0.00000 0.00022 0.00178 0.00200 1.00330 D44 0.01497 -0.00002 -0.00037 -0.00087 -0.00124 0.01373 D45 2.12628 0.00006 -0.00014 -0.00028 -0.00041 2.12586 D46 -2.12317 -0.00004 0.00021 -0.00042 -0.00022 -2.12339 D47 0.97339 -0.00001 -0.00054 0.00189 0.00135 0.97474 D48 3.00576 -0.00014 -0.00110 0.00042 -0.00069 3.00507 D49 -1.25585 0.00006 0.00071 0.00276 0.00348 -1.25237 D50 3.11470 0.00007 -0.00068 0.00238 0.00170 3.11640 D51 -1.13612 -0.00006 -0.00124 0.00091 -0.00034 -1.13645 D52 0.88546 0.00014 0.00057 0.00326 0.00383 0.88929 D53 -1.03969 0.00000 -0.00022 0.00200 0.00179 -1.03791 D54 0.99268 -0.00013 -0.00078 0.00053 -0.00025 0.99243 D55 3.01426 0.00007 0.00103 0.00288 0.00391 3.01817 D56 -3.08127 0.00012 -0.00134 0.00017 -0.00117 -3.08244 D57 1.17292 0.00005 -0.00143 -0.00051 -0.00194 1.17098 D58 -0.95170 0.00009 -0.00110 -0.00024 -0.00134 -0.95303 D59 1.03856 0.00004 -0.00067 0.00021 -0.00046 1.03811 D60 -0.99044 -0.00003 -0.00075 -0.00048 -0.00123 -0.99167 D61 -3.11505 0.00000 -0.00042 -0.00020 -0.00062 -3.11567 D62 -1.08684 0.00005 -0.00138 0.00012 -0.00126 -1.08810 D63 -3.11584 -0.00002 -0.00146 -0.00057 -0.00203 -3.11787 D64 1.04273 0.00001 -0.00114 -0.00029 -0.00143 1.04131 D65 0.31304 0.00016 0.00240 0.00220 0.00460 0.31764 D66 2.32108 0.00016 0.00182 0.00252 0.00434 2.32543 D67 -1.76025 0.00013 0.00205 0.00283 0.00488 -1.75536 D68 0.18793 0.00007 -0.00061 0.00321 0.00260 0.19053 D69 -1.88924 0.00009 -0.00053 0.00377 0.00324 -1.88600 D70 2.29098 -0.00009 -0.00221 0.00172 -0.00050 2.29048 D71 -0.31128 -0.00014 -0.00097 -0.00346 -0.00443 -0.31571 D72 -2.32212 -0.00001 0.00059 -0.00247 -0.00188 -2.32400 D73 1.76166 0.00007 0.00008 -0.00368 -0.00361 1.75805 D74 -0.00409 0.00000 0.00147 0.00014 0.00161 -0.00248 D75 -2.11785 -0.00001 0.00121 0.00167 0.00289 -2.11496 D76 2.10693 0.00001 0.00164 0.00161 0.00325 2.11019 D77 2.10697 0.00002 0.00192 0.00009 0.00201 2.10898 D78 -0.00679 0.00000 0.00166 0.00163 0.00329 -0.00350 D79 -2.06519 0.00003 0.00209 0.00157 0.00365 -2.06154 D80 -2.11921 0.00006 0.00175 0.00081 0.00256 -2.11666 D81 2.05022 0.00005 0.00149 0.00234 0.00383 2.05405 D82 -0.00819 0.00008 0.00192 0.00228 0.00420 -0.00399 Item Value Threshold Converged? Maximum Force 0.001246 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.013243 0.001800 NO RMS Displacement 0.002534 0.001200 NO Predicted change in Energy=-1.249959D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.874656 0.879381 0.026367 2 6 0 0.710225 0.429877 -0.898508 3 6 0 1.744597 -1.245877 1.151556 4 6 0 1.708843 0.086332 1.309981 5 6 0 1.943806 -1.706377 -0.280598 6 1 0 1.970640 -2.808461 -0.382523 7 1 0 1.842660 1.974754 0.183896 8 1 0 1.591186 0.614048 2.242694 9 1 0 1.660510 -1.982806 1.933962 10 8 0 0.841859 0.974092 -2.230390 11 8 0 0.907819 -1.323045 -2.503966 12 6 0 0.752151 -1.115492 -1.084192 13 6 0 3.265313 -1.076204 -0.790880 14 1 0 3.409194 -1.343012 -1.853384 15 1 0 4.118355 -1.509728 -0.240782 16 6 0 3.225300 0.456506 -0.607003 17 1 0 3.352222 0.973870 -1.574490 18 1 0 4.056130 0.790794 0.038763 19 6 0 1.217187 -0.071193 -3.143720 20 1 0 0.567981 0.015038 -4.026500 21 1 0 2.296393 -0.016949 -3.343308 22 1 0 -0.199184 -1.626633 -0.842164 23 1 0 -0.265444 0.816848 -0.548151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553495 0.000000 3 C 2.408254 2.842682 0.000000 4 C 1.517922 2.447996 1.342072 0.000000 5 C 2.604832 2.543052 1.517501 2.408101 0.000000 6 H 3.711682 3.513078 2.201400 3.363470 1.107113 7 H 1.107105 2.200148 3.364290 2.202751 3.711699 8 H 2.250081 3.267593 2.161814 1.078092 3.446116 9 H 3.446287 3.840178 1.078097 2.161717 2.249654 10 O 2.483665 1.444786 4.144968 3.751533 3.492977 11 O 3.491137 2.385220 3.750866 4.144173 2.482656 12 C 2.544185 1.557049 2.449596 2.844592 1.554011 13 C 2.534981 2.967885 2.472736 2.861417 1.550448 14 H 3.290486 3.367396 3.436565 3.865371 2.180150 15 H 3.288372 3.976181 2.764588 3.279942 2.183785 16 C 1.550554 2.532051 2.860615 2.472144 2.535119 17 H 2.180567 2.780832 3.865626 3.436363 3.292646 18 H 2.183306 3.493396 3.275594 2.760800 3.286299 19 C 3.374212 2.355644 4.484132 4.483524 3.376281 20 H 4.345137 3.158584 5.457709 5.457533 4.346026 21 H 3.512261 2.948326 4.692393 4.691373 3.515492 22 H 3.366789 2.249319 2.810370 3.347617 2.216782 23 H 2.216757 1.106539 3.344265 2.807867 3.364377 6 7 8 9 10 6 H 0.000000 7 H 4.818335 0.000000 8 H 4.330048 2.480606 0.000000 9 H 2.478706 4.331072 2.616061 0.000000 10 O 4.358494 2.798518 4.549682 5.172549 0.000000 11 O 2.799388 4.355917 5.172051 4.549399 2.314311 12 C 2.200727 3.513812 3.842325 3.269037 2.384990 13 C 2.200830 3.504636 3.855156 3.289694 3.485546 14 H 2.525948 4.196678 4.890102 4.220334 3.478838 15 H 2.513857 4.183390 4.130939 3.315767 4.567639 16 C 3.504935 2.200520 3.288757 3.854259 2.929858 17 H 4.199474 2.524375 4.219196 4.890098 2.594634 18 H 4.181074 2.514413 3.311269 4.125970 3.938805 19 C 3.960371 3.956026 5.442691 5.443680 1.437937 20 H 4.818523 4.815883 6.380325 6.380603 2.054460 21 H 4.082268 4.076018 5.665589 5.667321 2.082407 22 H 2.513190 4.265198 4.212176 3.360386 3.126454 23 H 4.262672 2.514109 3.358128 4.208117 2.020093 11 12 13 14 15 11 O 0.000000 12 C 1.443284 0.000000 13 C 2.924616 2.530526 0.000000 14 H 2.584673 2.775482 1.104899 0.000000 15 H 3.932480 3.492577 1.103735 1.769516 0.000000 16 C 3.483675 2.969066 1.544219 2.196713 2.190375 17 H 3.480640 3.371379 2.196452 2.334303 2.921300 18 H 4.565703 3.976334 2.190748 2.924358 2.318279 19 C 1.439489 2.355520 3.277305 2.843833 4.348932 20 H 2.055253 3.157402 4.351510 3.826124 5.409410 21 H 2.082913 2.948744 2.928433 2.283998 3.895331 22 H 2.019705 1.106744 3.508326 3.758112 4.360788 23 H 3.127443 2.248728 4.013579 4.457757 4.972437 16 17 18 19 20 16 C 0.000000 17 H 1.104449 0.000000 18 H 1.104101 1.769629 0.000000 19 C 3.278097 2.848335 4.350955 0.000000 20 H 4.353067 3.831933 5.412516 1.099183 0.000000 21 H 2.928207 2.285873 3.897117 1.098847 1.858812 22 H 4.015204 4.462220 4.972694 3.118119 3.663826 23 H 3.509787 3.763713 4.361324 3.118299 3.665570 21 22 23 21 H 0.000000 22 H 3.882617 0.000000 23 H 3.882156 2.461998 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 -0.793046 1.302594 -0.027563 2 6 0 0.416798 0.778857 -0.849344 3 6 0 -2.021950 -0.669467 -0.660383 4 6 0 -2.021443 0.672604 -0.658626 5 6 0 -0.794444 -1.302235 -0.031383 6 1 0 -0.821234 -2.408940 -0.045016 7 1 0 -0.817304 2.409388 -0.037545 8 1 0 -2.801503 1.310476 -1.041911 9 1 0 -2.802444 -1.305583 -1.045715 10 8 0 1.676269 1.157086 -0.250944 11 8 0 1.674332 -1.157224 -0.249785 12 6 0 0.417849 -0.778191 -0.850330 13 6 0 -0.693962 -0.774078 1.422867 14 1 0 0.225716 -1.169142 1.890755 15 1 0 -1.539301 -1.162665 2.016696 16 6 0 -0.695262 0.770138 1.425415 17 1 0 0.221694 1.165147 1.897608 18 1 0 -1.543856 1.155609 2.017311 19 6 0 2.298735 0.000667 0.334628 20 1 0 3.351781 -0.000633 0.019518 21 1 0 2.130080 0.000842 1.420455 22 1 0 0.456990 -1.230354 -1.859735 23 1 0 0.454928 1.231643 -1.858284 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9957859 1.1839737 1.0813667 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 389.1403096507 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:\computaional year 3\exercise 2\EXO\exodioxole.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000543 -0.000470 0.000111 Ang= -0.08 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) = -0.113666094260 A.U. after 10 cycles NFock= 9 Conv=0.73D-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 -0.000060161 -0.000073165 0.000060840 2 6 -0.000021034 0.000115359 -0.000799528 3 6 -0.000053053 0.000159708 0.000056683 4 6 0.000036890 0.000013614 -0.000039354 5 6 -0.000053194 -0.000088903 -0.000167657 6 1 0.000065089 -0.000014935 -0.000075966 7 1 0.000037531 0.000005373 0.000035379 8 1 -0.000006657 0.000045256 0.000011195 9 1 0.000008887 -0.000052806 0.000022316 10 8 -0.000001970 0.000477216 0.000452237 11 8 0.000180831 -0.000076977 -0.000616319 12 6 0.000064022 -0.000003635 0.000269524 13 6 0.000262230 -0.000014317 -0.000013094 14 1 -0.000000396 0.000054968 0.000009636 15 1 -0.000092752 0.000003802 -0.000000029 16 6 0.000159681 -0.000013740 0.000162904 17 1 -0.000009738 0.000023751 -0.000140157 18 1 -0.000159714 -0.000072177 -0.000131394 19 6 -0.000132396 -0.000558888 0.000774187 20 1 -0.000110802 0.000003145 -0.000051425 21 1 0.000075998 -0.000029224 0.000126614 22 1 -0.000079464 0.000018170 0.000009752 23 1 -0.000109829 0.000078405 0.000043657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000799528 RMS 0.000204309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000631256 RMS 0.000114508 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 12 13 14 15 16 17 DE= -1.62D-05 DEPred=-1.25D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.33D-02 DXNew= 1.5034D+00 6.9920D-02 Trust test= 1.30D+00 RLast= 2.33D-02 DXMaxT set to 8.94D-01 ITU= 1 1 1 1 0 0 -1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00312 0.00390 0.00528 0.01209 0.01650 Eigenvalues --- 0.01916 0.01958 0.02280 0.03063 0.03512 Eigenvalues --- 0.03904 0.04268 0.04421 0.04886 0.05032 Eigenvalues --- 0.05184 0.05258 0.05805 0.06631 0.06738 Eigenvalues --- 0.07202 0.07709 0.07852 0.07909 0.08321 Eigenvalues --- 0.08526 0.08936 0.09432 0.10092 0.10550 Eigenvalues --- 0.11084 0.11833 0.12218 0.15797 0.16004 Eigenvalues --- 0.16363 0.18929 0.19906 0.22056 0.25023 Eigenvalues --- 0.25192 0.25623 0.27369 0.27891 0.28863 Eigenvalues --- 0.31022 0.32479 0.32833 0.33009 0.33123 Eigenvalues --- 0.33256 0.33373 0.33473 0.34142 0.34476 Eigenvalues --- 0.35781 0.36219 0.36394 0.36841 0.37444 Eigenvalues --- 0.40431 0.48335 0.53326 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 RFO step: Lambda=-4.05557914D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.48260 -0.27396 -0.53582 0.32718 Iteration 1 RMS(Cart)= 0.00240178 RMS(Int)= 0.00000803 Iteration 2 RMS(Cart)= 0.00000562 RMS(Int)= 0.00000655 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93568 0.00003 -0.00008 0.00050 0.00042 2.93610 R2 2.86846 -0.00006 -0.00017 0.00003 -0.00013 2.86833 R3 2.09212 0.00001 0.00004 0.00013 0.00017 2.09229 R4 2.93012 0.00009 -0.00026 0.00055 0.00028 2.93041 R5 2.73025 -0.00061 -0.00221 0.00025 -0.00196 2.72829 R6 2.94240 0.00021 0.00000 0.00125 0.00125 2.94365 R7 2.09105 0.00014 0.00033 0.00026 0.00059 2.09164 R8 2.53615 0.00000 0.00015 -0.00022 -0.00008 2.53607 R9 2.86766 0.00012 0.00018 0.00034 0.00051 2.86818 R10 2.03731 0.00005 0.00023 -0.00009 0.00014 2.03745 R11 2.03730 0.00003 0.00015 -0.00008 0.00007 2.03737 R12 2.09214 0.00002 -0.00001 0.00012 0.00011 2.09225 R13 2.93666 -0.00006 -0.00048 0.00005 -0.00044 2.93622 R14 2.92992 0.00010 0.00009 0.00043 0.00051 2.93043 R15 2.71731 0.00015 0.00049 0.00054 0.00103 2.71834 R16 2.72741 0.00004 0.00068 0.00060 0.00128 2.72870 R17 2.72024 -0.00045 -0.00127 -0.00016 -0.00144 2.71880 R18 2.09144 0.00006 -0.00010 0.00017 0.00007 2.09152 R19 2.08796 -0.00002 -0.00001 -0.00008 -0.00009 2.08786 R20 2.08576 -0.00007 -0.00026 -0.00001 -0.00027 2.08549 R21 2.91815 -0.00003 -0.00028 0.00033 0.00005 2.91820 R22 2.08711 0.00013 0.00035 0.00023 0.00058 2.08768 R23 2.08645 -0.00022 -0.00064 -0.00016 -0.00080 2.08565 R24 2.07715 0.00011 0.00038 0.00017 0.00055 2.07771 R25 2.07652 0.00005 0.00016 0.00005 0.00021 2.07673 A1 1.84460 0.00006 0.00044 0.00015 0.00059 1.84520 A2 1.92766 -0.00001 0.00021 0.00010 0.00031 1.92796 A3 1.90796 -0.00002 0.00027 -0.00060 -0.00032 1.90764 A4 1.97516 -0.00003 -0.00044 -0.00002 -0.00046 1.97470 A5 1.87349 -0.00001 0.00030 0.00009 0.00039 1.87388 A6 1.93171 0.00001 -0.00070 0.00024 -0.00047 1.93125 A7 1.95147 -0.00018 0.00030 -0.00049 -0.00018 1.95129 A8 1.91558 -0.00009 -0.00087 -0.00017 -0.00105 1.91454 A9 1.95111 0.00005 -0.00019 0.00005 -0.00014 1.95097 A10 1.83533 0.00019 0.00093 0.00001 0.00093 1.83627 A11 1.81366 0.00000 0.00060 0.00002 0.00063 1.81430 A12 1.99171 0.00002 -0.00061 0.00056 -0.00004 1.99166 A13 1.99998 0.00001 -0.00024 0.00018 -0.00006 1.99992 A14 2.20282 0.00002 0.00049 -0.00013 0.00036 2.20318 A15 2.08028 -0.00003 -0.00025 -0.00006 -0.00031 2.07997 A16 1.99971 0.00001 -0.00029 0.00033 0.00005 1.99976 A17 2.08035 -0.00004 -0.00020 -0.00014 -0.00034 2.08001 A18 2.20301 0.00003 0.00049 -0.00019 0.00030 2.20330 A19 1.97376 0.00005 0.00039 0.00039 0.00078 1.97454 A20 1.84624 -0.00003 -0.00056 -0.00015 -0.00071 1.84553 A21 1.87461 -0.00001 -0.00058 -0.00007 -0.00065 1.87396 A22 1.92782 0.00000 0.00006 0.00005 0.00011 1.92793 A23 1.93226 -0.00003 -0.00074 -0.00006 -0.00081 1.93145 A24 1.90589 0.00002 0.00149 -0.00017 0.00132 1.90721 A25 1.91293 -0.00043 -0.00182 -0.00034 -0.00216 1.91077 A26 1.91273 -0.00049 -0.00186 -0.00030 -0.00218 1.91055 A27 1.91385 0.00004 0.00049 0.00011 0.00061 1.91446 A28 1.83687 0.00008 -0.00033 -0.00007 -0.00040 1.83647 A29 1.99232 -0.00006 -0.00145 0.00061 -0.00085 1.99147 A30 1.95120 -0.00019 -0.00024 -0.00035 -0.00061 1.95059 A31 1.95030 0.00008 0.00085 0.00001 0.00087 1.95116 A32 1.81462 0.00003 0.00057 -0.00036 0.00023 1.81486 A33 1.90640 0.00003 0.00047 0.00005 0.00053 1.90692 A34 1.91248 -0.00001 -0.00048 -0.00022 -0.00069 1.91178 A35 1.91999 -0.00004 -0.00037 0.00017 -0.00021 1.91978 A36 1.85853 0.00001 0.00029 0.00006 0.00034 1.85888 A37 1.93645 -0.00002 -0.00037 0.00003 -0.00033 1.93611 A38 1.92894 0.00003 0.00048 -0.00010 0.00038 1.92931 A39 1.91974 0.00005 0.00005 0.00005 0.00011 1.91985 A40 1.90728 0.00000 -0.00007 -0.00010 -0.00017 1.90711 A41 1.91133 -0.00002 0.00015 0.00013 0.00028 1.91161 A42 1.93656 -0.00002 -0.00046 0.00003 -0.00043 1.93613 A43 1.92907 -0.00003 0.00018 -0.00008 0.00010 1.92917 A44 1.85881 0.00002 0.00015 -0.00003 0.00012 1.85893 A45 1.86899 0.00063 0.00114 0.00061 0.00174 1.87073 A46 1.87436 -0.00017 -0.00139 0.00040 -0.00100 1.87336 A47 1.91329 -0.00016 0.00050 -0.00132 -0.00080 1.91249 A48 1.87363 -0.00017 -0.00015 0.00033 0.00020 1.87383 A49 1.91211 -0.00018 -0.00052 -0.00017 -0.00070 1.91142 A50 2.01565 0.00011 0.00046 0.00023 0.00069 2.01634 D1 -3.00778 -0.00007 -0.00037 0.00082 0.00044 -3.00734 D2 -0.97809 0.00001 0.00041 0.00043 0.00083 -0.97727 D3 1.25018 0.00001 -0.00123 0.00107 -0.00016 1.25002 D4 1.13316 -0.00006 -0.00023 0.00069 0.00045 1.13361 D5 -3.12034 0.00001 0.00055 0.00030 0.00084 -3.11950 D6 -0.89207 0.00002 -0.00109 0.00094 -0.00014 -0.89221 D7 -0.99630 -0.00005 0.00034 0.00072 0.00105 -0.99525 D8 1.03339 0.00003 0.00112 0.00032 0.00144 1.03482 D9 -3.02153 0.00003 -0.00052 0.00097 0.00046 -3.02107 D10 1.03101 0.00002 0.00069 -0.00056 0.00013 1.03114 D11 -2.12599 0.00001 0.00052 -0.00010 0.00042 -2.12557 D12 -3.14052 0.00002 0.00098 -0.00034 0.00064 -3.13988 D13 -0.01433 0.00002 0.00081 0.00012 0.00093 -0.01340 D14 -1.00397 0.00001 0.00002 0.00001 0.00003 -1.00394 D15 2.12222 0.00001 -0.00015 0.00047 0.00032 2.12254 D16 -1.03628 -0.00006 -0.00154 -0.00082 -0.00237 -1.03865 D17 1.09367 -0.00005 -0.00213 -0.00081 -0.00295 1.09072 D18 3.12363 -0.00003 -0.00190 -0.00084 -0.00274 3.12089 D19 0.95659 0.00000 -0.00073 -0.00090 -0.00163 0.95496 D20 3.08654 0.00001 -0.00132 -0.00089 -0.00221 3.08434 D21 -1.16669 0.00003 -0.00109 -0.00091 -0.00200 -1.16869 D22 3.11988 -0.00003 -0.00152 -0.00071 -0.00224 3.11765 D23 -1.03335 -0.00003 -0.00211 -0.00070 -0.00281 -1.03616 D24 0.99661 -0.00001 -0.00188 -0.00073 -0.00261 0.99400 D25 1.88245 0.00000 -0.00274 -0.00023 -0.00295 1.87951 D26 -0.19537 0.00008 -0.00242 0.00023 -0.00217 -0.19754 D27 -2.29350 -0.00003 -0.00243 -0.00041 -0.00282 -2.29632 D28 0.00244 -0.00005 -0.00140 -0.00010 -0.00150 0.00094 D29 -2.09889 0.00011 -0.00119 0.00030 -0.00087 -2.09976 D30 2.20587 0.00005 -0.00098 0.00048 -0.00049 2.20538 D31 2.10411 -0.00019 -0.00097 -0.00076 -0.00172 2.10239 D32 0.00278 -0.00003 -0.00076 -0.00036 -0.00109 0.00169 D33 -1.97564 -0.00009 -0.00055 -0.00018 -0.00072 -1.97636 D34 -2.20303 -0.00006 0.00004 -0.00046 -0.00042 -2.20345 D35 1.97882 0.00009 0.00025 -0.00006 0.00021 1.97903 D36 0.00040 0.00003 0.00046 0.00012 0.00059 0.00099 D37 -0.00013 0.00002 -0.00024 0.00059 0.00034 0.00022 D38 -3.12505 0.00002 -0.00006 0.00009 0.00003 -3.12501 D39 3.12534 0.00000 -0.00011 -0.00002 -0.00013 3.12521 D40 0.00041 0.00000 0.00008 -0.00051 -0.00044 -0.00002 D41 3.14042 -0.00002 -0.00011 -0.00051 -0.00062 3.13980 D42 -1.03064 -0.00001 -0.00018 -0.00032 -0.00050 -1.03114 D43 1.00330 0.00000 0.00098 -0.00063 0.00035 1.00365 D44 0.01373 0.00000 -0.00024 0.00005 -0.00019 0.01354 D45 2.12586 0.00001 -0.00031 0.00024 -0.00008 2.12579 D46 -2.12339 0.00002 0.00085 -0.00007 0.00078 -2.12261 D47 0.97474 -0.00001 0.00133 -0.00016 0.00117 0.97590 D48 3.00507 0.00000 0.00108 -0.00039 0.00069 3.00577 D49 -1.25237 -0.00002 0.00222 -0.00106 0.00115 -1.25122 D50 3.11640 0.00004 0.00149 0.00024 0.00173 3.11813 D51 -1.13645 0.00005 0.00124 0.00002 0.00126 -1.13519 D52 0.88929 0.00002 0.00238 -0.00066 0.00171 0.89100 D53 -1.03791 0.00001 0.00158 0.00008 0.00166 -1.03624 D54 0.99243 0.00002 0.00133 -0.00015 0.00119 0.99362 D55 3.01817 -0.00001 0.00247 -0.00082 0.00165 3.01981 D56 -3.08244 0.00004 -0.00139 -0.00029 -0.00168 -3.08411 D57 1.17098 0.00002 -0.00173 -0.00027 -0.00200 1.16898 D58 -0.95303 0.00002 -0.00178 -0.00011 -0.00188 -0.95492 D59 1.03811 0.00001 -0.00101 -0.00069 -0.00170 1.03641 D60 -0.99167 -0.00001 -0.00136 -0.00066 -0.00202 -0.99369 D61 -3.11567 -0.00001 -0.00140 -0.00050 -0.00191 -3.11758 D62 -1.08810 0.00002 -0.00160 -0.00059 -0.00219 -1.09028 D63 -3.11787 0.00000 -0.00194 -0.00057 -0.00251 -3.12038 D64 1.04131 -0.00001 -0.00199 -0.00040 -0.00239 1.03891 D65 0.31764 0.00007 0.00514 0.00018 0.00532 0.32296 D66 2.32543 0.00010 0.00488 0.00106 0.00592 2.33135 D67 -1.75536 0.00001 0.00485 0.00075 0.00559 -1.74977 D68 0.19053 0.00001 0.00373 0.00043 0.00416 0.19469 D69 -1.88600 0.00002 0.00347 0.00052 0.00399 -1.88201 D70 2.29048 0.00000 0.00220 0.00092 0.00313 2.29361 D71 -0.31571 -0.00007 -0.00558 -0.00043 -0.00603 -0.32174 D72 -2.32400 -0.00009 -0.00446 -0.00135 -0.00582 -2.32982 D73 1.75805 0.00001 -0.00462 -0.00174 -0.00637 1.75168 D74 -0.00248 0.00002 0.00171 0.00080 0.00250 0.00002 D75 -2.11496 -0.00001 0.00206 0.00087 0.00293 -2.11203 D76 2.11019 0.00000 0.00204 0.00094 0.00298 2.11317 D77 2.10898 0.00002 0.00181 0.00100 0.00281 2.11179 D78 -0.00350 0.00000 0.00216 0.00107 0.00323 -0.00027 D79 -2.06154 0.00001 0.00214 0.00114 0.00329 -2.05825 D80 -2.11666 0.00004 0.00223 0.00103 0.00326 -2.11339 D81 2.05405 0.00002 0.00259 0.00110 0.00369 2.05774 D82 -0.00399 0.00003 0.00257 0.00117 0.00374 -0.00025 Item Value Threshold Converged? Maximum Force 0.000631 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.017915 0.001800 NO RMS Displacement 0.002404 0.001200 NO Predicted change in Energy=-4.870562D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.874078 0.879219 0.026010 2 6 0 0.708917 0.430624 -0.898762 3 6 0 1.744859 -1.246240 1.150792 4 6 0 1.709273 0.085896 1.309504 5 6 0 1.943421 -1.706454 -0.281831 6 1 0 1.970881 -2.808480 -0.384832 7 1 0 1.842807 1.974572 0.184434 8 1 0 1.592120 0.613727 2.242262 9 1 0 1.661511 -1.983656 1.932922 10 8 0 0.840596 0.974847 -2.229508 11 8 0 0.905240 -1.323531 -2.504076 12 6 0 0.750821 -1.115522 -1.083541 13 6 0 3.265363 -1.076091 -0.791574 14 1 0 3.410736 -1.343372 -1.853705 15 1 0 4.117475 -1.509012 -0.239848 16 6 0 3.224222 0.456781 -0.609083 17 1 0 3.348824 0.973062 -1.577798 18 1 0 4.055667 0.792474 0.034436 19 6 0 1.219062 -0.072011 -3.140595 20 1 0 0.574379 0.016073 -4.026864 21 1 0 2.299610 -0.019190 -3.333828 22 1 0 -0.200777 -1.625737 -0.840416 23 1 0 -0.266684 0.817783 -0.547439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553718 0.000000 3 C 2.408196 2.843540 0.000000 4 C 1.517853 2.448670 1.342029 0.000000 5 C 2.604857 2.543955 1.517773 2.408255 0.000000 6 H 3.711777 3.514039 2.202232 3.364019 1.107170 7 H 1.107192 2.200635 3.364085 2.202433 3.711803 8 H 2.249835 3.267966 2.161969 1.078132 3.446404 9 H 3.446383 3.841174 1.078173 2.161938 2.249766 10 O 2.482860 1.443747 4.144557 3.750925 3.492714 11 O 3.491717 2.385924 3.750866 4.144435 2.482503 12 C 2.543974 1.557712 2.448968 2.844064 1.553780 13 C 2.535223 2.969359 2.472583 2.861146 1.550717 14 H 3.291588 3.370282 3.436798 3.865704 2.180740 15 H 3.287424 3.976760 2.762650 3.277752 2.183405 16 C 1.550705 2.532066 2.861111 2.472569 2.535179 17 H 2.180798 2.779288 3.865645 3.436815 3.291579 18 H 2.183329 3.493212 3.277566 2.762356 3.287286 19 C 3.370649 2.353446 4.480098 4.479802 3.371740 20 H 4.342812 3.158318 5.456334 5.456160 4.343575 21 H 3.503816 2.943159 4.682437 4.681888 3.505484 22 H 3.366083 2.249348 2.809702 3.346660 2.217232 23 H 2.217088 1.106850 3.345218 2.808612 3.365544 6 7 8 9 10 6 H 0.000000 7 H 4.818512 0.000000 8 H 4.330887 2.479798 0.000000 9 H 2.479523 4.331010 2.616659 0.000000 10 O 4.358204 2.798391 4.548837 5.172279 0.000000 11 O 2.798546 4.357132 5.172281 4.549139 2.315623 12 C 2.200647 3.514097 3.841751 3.268343 2.385570 13 C 2.200521 3.504683 3.854787 3.289209 3.486187 14 H 2.525334 4.197757 4.890249 4.219988 3.481521 15 H 2.513464 4.182044 4.128475 3.313304 4.567958 16 C 3.504723 2.200379 3.289157 3.854814 2.928454 17 H 4.197851 2.525188 4.219951 4.890231 2.591513 18 H 4.181984 2.513286 3.312930 4.128333 3.936418 19 C 3.955721 3.953907 5.439169 5.439736 1.438482 20 H 4.815882 4.814525 6.379257 6.379641 2.054411 21 H 4.072441 4.069635 5.656316 5.657292 2.082392 22 H 2.514466 4.264830 4.211006 3.359706 3.126831 23 H 4.264144 2.514707 3.358455 4.209298 2.019924 11 12 13 14 15 11 O 0.000000 12 C 1.443964 0.000000 13 C 2.926443 2.531742 0.000000 14 H 2.588607 2.778527 1.104850 0.000000 15 H 3.934410 3.492994 1.103593 1.769590 0.000000 16 C 3.483990 2.968999 1.544245 2.196456 2.190566 17 H 3.478999 3.369880 2.196393 2.333629 2.922606 18 H 4.565820 3.976472 2.190527 2.922815 2.318597 19 C 1.438729 2.353643 3.273137 2.841809 4.345124 20 H 2.054967 3.158289 4.347564 3.823040 5.405636 21 H 2.081840 2.943549 2.917666 2.275703 3.885475 22 H 2.020487 1.106783 3.509789 3.761583 4.361376 23 H 3.128427 2.249531 4.015185 4.460979 4.972870 16 17 18 19 20 16 C 0.000000 17 H 1.104753 0.000000 18 H 1.103679 1.769615 0.000000 19 C 3.272436 2.840846 4.344478 0.000000 20 H 4.347081 3.822473 5.405212 1.099476 0.000000 21 H 2.916452 2.273557 3.884294 1.098960 1.859560 22 H 4.015098 4.460623 4.972969 3.117825 3.667405 23 H 3.510064 3.762666 4.361415 3.118274 3.668313 21 22 23 21 H 0.000000 22 H 3.879437 0.000000 23 H 3.879478 2.461903 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 -0.792528 1.302554 -0.027575 2 6 0 0.417728 0.779727 -0.849749 3 6 0 -2.021468 -0.669456 -0.660259 4 6 0 -2.021083 0.672571 -0.658171 5 6 0 -0.793570 -1.302300 -0.031443 6 1 0 -0.819726 -2.409085 -0.044359 7 1 0 -0.817691 2.409421 -0.036955 8 1 0 -2.801123 1.310748 -1.041103 9 1 0 -2.801983 -1.305908 -1.045205 10 8 0 1.675997 1.157779 -0.251216 11 8 0 1.674936 -1.157843 -0.251516 12 6 0 0.417615 -0.777984 -0.851417 13 6 0 -0.694085 -0.774210 1.423188 14 1 0 0.224488 -1.169980 1.892531 15 1 0 -1.540819 -1.161965 2.015306 16 6 0 -0.693450 0.770033 1.425453 17 1 0 0.225238 1.163646 1.896156 18 1 0 -1.540123 1.156629 2.018576 19 6 0 2.294785 -0.000238 0.336429 20 1 0 3.349873 -0.000342 0.027175 21 1 0 2.119247 -0.000949 1.421278 22 1 0 0.456152 -1.228892 -1.861449 23 1 0 0.455333 1.233009 -1.858827 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9947184 1.1847733 1.0820558 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 389.1674670351 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:\computaional year 3\exercise 2\EXO\exodioxole.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000119 0.000033 0.000044 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) = -0.113671408589 A.U. after 9 cycles NFock= 8 Conv=0.73D-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 0.000008188 -0.000007604 0.000035411 2 6 -0.000034037 -0.000107826 -0.000028419 3 6 0.000017809 -0.000006147 -0.000009825 4 6 0.000011801 0.000024402 -0.000067489 5 6 -0.000014421 0.000014617 -0.000004434 6 1 0.000010868 0.000020702 -0.000012037 7 1 -0.000001763 -0.000029650 -0.000004576 8 1 -0.000003484 0.000006466 0.000013115 9 1 -0.000002805 -0.000001669 0.000001200 10 8 0.000041553 0.000022884 0.000003733 11 8 -0.000054973 0.000091815 0.000081233 12 6 0.000025107 0.000080236 -0.000029130 13 6 -0.000004152 0.000028358 -0.000017976 14 1 -0.000012588 0.000007759 0.000022981 15 1 -0.000013313 0.000005295 0.000010775 16 6 0.000020116 -0.000046421 0.000027756 17 1 -0.000010529 0.000005499 -0.000005948 18 1 -0.000032418 -0.000011837 -0.000016933 19 6 -0.000049620 -0.000094862 -0.000019415 20 1 0.000000977 -0.000022389 0.000033000 21 1 0.000062474 0.000040380 0.000004066 22 1 0.000016724 -0.000008919 -0.000020475 23 1 0.000018486 -0.000011090 0.000003388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107826 RMS 0.000033762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100282 RMS 0.000018384 Search for a local minimum. Step number 18 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 12 13 14 15 16 17 18 DE= -5.31D-06 DEPred=-4.87D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.29D-02 DXNew= 1.5034D+00 6.8823D-02 Trust test= 1.09D+00 RLast= 2.29D-02 DXMaxT set to 8.94D-01 ITU= 1 1 1 1 1 0 0 -1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00323 0.00376 0.00502 0.01209 0.01645 Eigenvalues --- 0.01915 0.01953 0.02292 0.03076 0.03494 Eigenvalues --- 0.03861 0.04262 0.04423 0.04884 0.04997 Eigenvalues --- 0.05186 0.05244 0.05782 0.06593 0.06748 Eigenvalues --- 0.07064 0.07690 0.07853 0.07910 0.08301 Eigenvalues --- 0.08469 0.08883 0.09388 0.10080 0.10446 Eigenvalues --- 0.11230 0.11740 0.12315 0.15865 0.16002 Eigenvalues --- 0.16399 0.18956 0.19645 0.22745 0.24738 Eigenvalues --- 0.25445 0.25890 0.27408 0.27918 0.30128 Eigenvalues --- 0.30652 0.32145 0.32755 0.33057 0.33116 Eigenvalues --- 0.33182 0.33400 0.33501 0.34169 0.34343 Eigenvalues --- 0.35346 0.36226 0.36337 0.36847 0.37413 Eigenvalues --- 0.40359 0.47319 0.53488 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.07833165D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89815 0.19169 -0.09654 -0.03209 0.03879 Iteration 1 RMS(Cart)= 0.00036772 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93610 -0.00001 -0.00003 0.00005 0.00002 2.93612 R2 2.86833 -0.00006 -0.00003 -0.00013 -0.00016 2.86817 R3 2.09229 -0.00003 -0.00001 -0.00007 -0.00009 2.09221 R4 2.93041 -0.00003 -0.00005 -0.00005 -0.00009 2.93032 R5 2.72829 0.00000 -0.00007 0.00013 0.00007 2.72835 R6 2.94365 -0.00009 -0.00035 0.00001 -0.00034 2.94331 R7 2.09164 -0.00002 -0.00003 -0.00002 -0.00005 2.09160 R8 2.53607 -0.00001 0.00002 -0.00001 0.00000 2.53607 R9 2.86818 -0.00002 -0.00007 -0.00001 -0.00008 2.86810 R10 2.03745 0.00000 0.00001 0.00000 0.00000 2.03746 R11 2.03737 0.00001 0.00001 0.00003 0.00003 2.03741 R12 2.09225 -0.00002 -0.00002 -0.00003 -0.00005 2.09220 R13 2.93622 -0.00002 0.00000 0.00000 0.00001 2.93622 R14 2.93043 -0.00003 -0.00006 -0.00002 -0.00008 2.93035 R15 2.71834 0.00000 -0.00015 0.00018 0.00003 2.71837 R16 2.72870 -0.00010 -0.00025 -0.00002 -0.00027 2.72842 R17 2.71880 -0.00007 -0.00001 -0.00015 -0.00015 2.71865 R18 2.09152 -0.00001 -0.00003 0.00001 -0.00002 2.09150 R19 2.08786 -0.00003 0.00001 -0.00008 -0.00007 2.08780 R20 2.08549 -0.00001 -0.00002 0.00000 -0.00002 2.08547 R21 2.91820 -0.00006 -0.00006 -0.00013 -0.00019 2.91801 R22 2.08768 0.00001 -0.00002 0.00004 0.00002 2.08770 R23 2.08565 -0.00004 0.00000 -0.00011 -0.00011 2.08554 R24 2.07771 -0.00003 0.00005 -0.00010 -0.00006 2.07765 R25 2.07673 0.00006 0.00009 0.00010 0.00019 2.07692 A1 1.84520 0.00001 0.00005 0.00010 0.00015 1.84534 A2 1.92796 0.00000 -0.00003 -0.00002 -0.00005 1.92791 A3 1.90764 -0.00001 -0.00003 -0.00008 -0.00011 1.90753 A4 1.97470 -0.00001 0.00002 -0.00002 0.00001 1.97471 A5 1.87388 0.00000 0.00001 0.00000 0.00000 1.87389 A6 1.93125 0.00000 -0.00001 0.00002 0.00000 1.93125 A7 1.95129 -0.00001 -0.00018 -0.00007 -0.00025 1.95104 A8 1.91454 0.00000 0.00004 -0.00005 -0.00001 1.91453 A9 1.95097 0.00000 -0.00004 -0.00001 -0.00005 1.95092 A10 1.83627 0.00001 0.00005 0.00002 0.00007 1.83634 A11 1.81430 0.00001 0.00008 0.00009 0.00016 1.81446 A12 1.99166 0.00000 0.00004 0.00004 0.00008 1.99174 A13 1.99992 -0.00001 -0.00004 -0.00004 -0.00008 1.99984 A14 2.20318 0.00001 0.00001 0.00003 0.00004 2.20322 A15 2.07997 0.00001 0.00003 0.00001 0.00004 2.08001 A16 1.99976 0.00000 -0.00004 0.00005 0.00001 1.99977 A17 2.08001 0.00000 0.00002 -0.00002 0.00000 2.08001 A18 2.20330 0.00000 0.00001 -0.00003 -0.00001 2.20329 A19 1.97454 0.00000 0.00001 0.00009 0.00010 1.97464 A20 1.84553 0.00000 0.00001 -0.00006 -0.00005 1.84549 A21 1.87396 0.00000 0.00006 -0.00011 -0.00004 1.87392 A22 1.92793 0.00000 -0.00004 0.00004 -0.00001 1.92792 A23 1.93145 -0.00001 -0.00001 -0.00010 -0.00011 1.93134 A24 1.90721 0.00000 -0.00003 0.00014 0.00011 1.90732 A25 1.91077 -0.00003 -0.00007 -0.00004 -0.00011 1.91066 A26 1.91055 0.00003 -0.00009 0.00010 0.00001 1.91056 A27 1.91446 0.00001 0.00001 0.00003 0.00003 1.91449 A28 1.83647 0.00001 0.00009 -0.00009 0.00000 1.83647 A29 1.99147 0.00000 0.00007 0.00011 0.00017 1.99165 A30 1.95059 -0.00001 -0.00010 0.00015 0.00005 1.95064 A31 1.95116 0.00000 -0.00006 -0.00001 -0.00006 1.95110 A32 1.81486 -0.00001 -0.00001 -0.00019 -0.00019 1.81466 A33 1.90692 0.00000 -0.00005 0.00005 0.00000 1.90692 A34 1.91178 0.00000 0.00001 -0.00011 -0.00010 1.91168 A35 1.91978 0.00000 -0.00001 0.00002 0.00001 1.91980 A36 1.85888 0.00001 0.00003 0.00007 0.00011 1.85898 A37 1.93611 0.00000 -0.00003 0.00006 0.00003 1.93614 A38 1.92931 0.00000 0.00005 -0.00009 -0.00004 1.92927 A39 1.91985 0.00000 -0.00003 0.00001 -0.00002 1.91983 A40 1.90711 0.00000 -0.00003 -0.00005 -0.00008 1.90703 A41 1.91161 0.00000 -0.00002 -0.00001 -0.00003 1.91158 A42 1.93613 0.00000 -0.00004 0.00006 0.00002 1.93615 A43 1.92917 0.00001 0.00008 -0.00005 0.00004 1.92921 A44 1.85893 0.00000 0.00004 0.00004 0.00008 1.85900 A45 1.87073 -0.00002 0.00005 -0.00012 -0.00007 1.87065 A46 1.87336 0.00001 0.00008 -0.00001 0.00007 1.87343 A47 1.91249 -0.00003 -0.00002 -0.00019 -0.00021 1.91227 A48 1.87383 -0.00002 -0.00006 -0.00015 -0.00020 1.87363 A49 1.91142 0.00004 -0.00002 0.00032 0.00030 1.91172 A50 2.01634 0.00002 -0.00002 0.00013 0.00010 2.01644 D1 -3.00734 0.00000 0.00017 0.00033 0.00050 -3.00684 D2 -0.97727 0.00000 0.00016 0.00028 0.00043 -0.97683 D3 1.25002 0.00000 0.00021 0.00028 0.00049 1.25051 D4 1.13361 0.00000 0.00013 0.00030 0.00043 1.13404 D5 -3.11950 0.00000 0.00012 0.00024 0.00036 -3.11913 D6 -0.89221 0.00000 0.00017 0.00024 0.00042 -0.89179 D7 -0.99525 0.00000 0.00019 0.00034 0.00053 -0.99472 D8 1.03482 0.00000 0.00018 0.00028 0.00046 1.03529 D9 -3.02107 0.00000 0.00023 0.00029 0.00052 -3.02055 D10 1.03114 -0.00001 0.00005 0.00002 0.00006 1.03120 D11 -2.12557 0.00000 -0.00006 0.00003 -0.00003 -2.12559 D12 -3.13988 0.00000 0.00005 0.00005 0.00010 -3.13978 D13 -0.01340 0.00000 -0.00006 0.00007 0.00001 -0.01339 D14 -1.00394 0.00000 0.00005 0.00006 0.00012 -1.00382 D15 2.12254 0.00000 -0.00005 0.00008 0.00003 2.12256 D16 -1.03865 0.00000 0.00016 -0.00016 0.00000 -1.03865 D17 1.09072 0.00000 0.00007 -0.00011 -0.00004 1.09068 D18 3.12089 0.00000 0.00009 -0.00010 -0.00001 3.12087 D19 0.95496 0.00001 0.00020 -0.00009 0.00012 0.95508 D20 3.08434 0.00000 0.00011 -0.00004 0.00007 3.08441 D21 -1.16869 0.00000 0.00013 -0.00003 0.00010 -1.16859 D22 3.11765 0.00000 0.00023 -0.00009 0.00013 3.11778 D23 -1.03616 0.00000 0.00014 -0.00005 0.00009 -1.03607 D24 0.99400 0.00000 0.00016 -0.00004 0.00012 0.99412 D25 1.87951 0.00000 0.00032 0.00020 0.00052 1.88003 D26 -0.19754 0.00000 0.00033 0.00029 0.00062 -0.19691 D27 -2.29632 0.00000 0.00023 0.00020 0.00043 -2.29589 D28 0.00094 0.00000 -0.00025 -0.00038 -0.00063 0.00031 D29 -2.09976 0.00001 -0.00018 -0.00052 -0.00070 -2.10046 D30 2.20538 0.00001 -0.00027 -0.00028 -0.00055 2.20483 D31 2.10239 -0.00001 -0.00041 -0.00048 -0.00089 2.10150 D32 0.00169 0.00000 -0.00034 -0.00062 -0.00096 0.00073 D33 -1.97636 0.00000 -0.00042 -0.00039 -0.00081 -1.97717 D34 -2.20345 0.00000 -0.00026 -0.00035 -0.00061 -2.20406 D35 1.97903 0.00001 -0.00020 -0.00049 -0.00068 1.97835 D36 0.00099 0.00001 -0.00028 -0.00025 -0.00053 0.00045 D37 0.00022 0.00000 -0.00017 -0.00009 -0.00026 -0.00005 D38 -3.12501 -0.00001 -0.00005 -0.00011 -0.00016 -3.12518 D39 3.12521 0.00000 -0.00003 0.00000 -0.00003 3.12518 D40 -0.00002 0.00000 0.00008 -0.00001 0.00007 0.00005 D41 3.13980 0.00000 0.00014 -0.00005 0.00010 3.13989 D42 -1.03114 0.00001 0.00011 0.00002 0.00012 -1.03102 D43 1.00365 0.00000 0.00011 0.00010 0.00020 1.00385 D44 0.01354 -0.00001 0.00002 -0.00013 -0.00012 0.01342 D45 2.12579 0.00000 -0.00002 -0.00007 -0.00009 2.12570 D46 -2.12261 0.00000 -0.00002 0.00001 -0.00001 -2.12262 D47 0.97590 0.00000 0.00018 0.00026 0.00044 0.97634 D48 3.00577 0.00000 0.00024 0.00025 0.00049 3.00625 D49 -1.25122 -0.00001 0.00013 0.00010 0.00023 -1.25099 D50 3.11813 0.00001 0.00018 0.00035 0.00053 3.11866 D51 -1.13519 0.00001 0.00024 0.00034 0.00058 -1.13461 D52 0.89100 0.00000 0.00013 0.00020 0.00033 0.89133 D53 -1.03624 0.00000 0.00012 0.00035 0.00046 -1.03578 D54 0.99362 0.00000 0.00017 0.00034 0.00051 0.99413 D55 3.01981 -0.00001 0.00007 0.00019 0.00026 3.02007 D56 -3.08411 0.00000 0.00021 -0.00025 -0.00004 -3.08415 D57 1.16898 0.00000 0.00019 -0.00030 -0.00011 1.16887 D58 -0.95492 0.00000 0.00013 -0.00013 0.00000 -0.95491 D59 1.03641 0.00000 0.00016 -0.00022 -0.00007 1.03634 D60 -0.99369 0.00000 0.00014 -0.00028 -0.00014 -0.99383 D61 -3.11758 0.00000 0.00008 -0.00011 -0.00003 -3.11761 D62 -1.09028 0.00000 0.00024 -0.00030 -0.00006 -1.09034 D63 -3.12038 0.00000 0.00022 -0.00035 -0.00013 -3.12051 D64 1.03891 0.00000 0.00016 -0.00018 -0.00002 1.03889 D65 0.32296 0.00000 -0.00021 0.00015 -0.00006 0.32290 D66 2.33135 -0.00003 -0.00020 -0.00009 -0.00030 2.33105 D67 -1.74977 -0.00002 -0.00020 -0.00006 -0.00026 -1.75004 D68 0.19469 0.00001 0.00022 0.00077 0.00099 0.19568 D69 -1.88201 0.00001 0.00021 0.00071 0.00093 -1.88109 D70 2.29361 0.00002 0.00033 0.00076 0.00109 2.29470 D71 -0.32174 -0.00001 -0.00003 -0.00060 -0.00063 -0.32238 D72 -2.32982 0.00000 -0.00011 -0.00046 -0.00058 -2.33040 D73 1.75168 -0.00003 -0.00004 -0.00073 -0.00077 1.75092 D74 0.00002 0.00000 -0.00026 0.00013 -0.00013 -0.00011 D75 -2.11203 0.00001 -0.00018 0.00015 -0.00003 -2.11206 D76 2.11317 0.00000 -0.00025 0.00010 -0.00015 2.11302 D77 2.11179 0.00000 -0.00035 0.00024 -0.00011 2.11168 D78 -0.00027 0.00000 -0.00026 0.00026 0.00000 -0.00027 D79 -2.05825 -0.00001 -0.00034 0.00021 -0.00013 -2.05838 D80 -2.11339 0.00000 -0.00030 0.00031 0.00001 -2.11338 D81 2.05774 0.00001 -0.00021 0.00033 0.00012 2.05786 D82 -0.00025 0.00000 -0.00028 0.00027 -0.00001 -0.00026 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001927 0.001800 NO RMS Displacement 0.000368 0.001200 YES Predicted change in Energy=-1.467214D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.873991 0.879185 0.026145 2 6 0 0.708952 0.430696 -0.898847 3 6 0 1.745073 -1.246358 1.150670 4 6 0 1.709269 0.085761 1.309486 5 6 0 1.943410 -1.706302 -0.282028 6 1 0 1.970984 -2.808272 -0.385327 7 1 0 1.842643 1.974477 0.184668 8 1 0 1.592075 0.613496 2.242315 9 1 0 1.661839 -1.983882 1.932714 10 8 0 0.841417 0.974809 -2.229598 11 8 0 0.904324 -1.323546 -2.503795 12 6 0 0.750589 -1.115307 -1.083366 13 6 0 3.265240 -1.075823 -0.791791 14 1 0 3.410506 -1.342911 -1.853948 15 1 0 4.117343 -1.508809 -0.240126 16 6 0 3.224105 0.456914 -0.609003 17 1 0 3.348608 0.973414 -1.577627 18 1 0 4.055476 0.792492 0.034571 19 6 0 1.219291 -0.072482 -3.140459 20 1 0 0.574774 0.015772 -4.026795 21 1 0 2.300007 -0.020210 -3.333477 22 1 0 -0.200916 -1.625519 -0.839913 23 1 0 -0.266599 0.818168 -0.547811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553727 0.000000 3 C 2.408134 2.843691 0.000000 4 C 1.517768 2.448744 1.342030 0.000000 5 C 2.604714 2.543838 1.517732 2.408159 0.000000 6 H 3.711611 3.513878 2.202248 3.363973 1.107144 7 H 1.107147 2.200572 3.363994 2.202329 3.711616 8 H 2.249773 3.268060 2.161979 1.078150 3.446333 9 H 3.446326 3.841343 1.078175 2.161963 2.249759 10 O 2.482686 1.443782 4.144441 3.750826 3.492245 11 O 3.491830 2.385664 3.750724 4.144297 2.482428 12 C 2.543825 1.557532 2.448896 2.843831 1.553783 13 C 2.535084 2.969119 2.472478 2.861065 1.550676 14 H 3.291404 3.369910 3.436673 3.865570 2.180678 15 H 3.287255 3.976521 2.762400 3.277617 2.183287 16 C 1.550656 2.531934 2.860965 2.472465 2.535073 17 H 2.180702 2.779042 3.865530 3.436682 3.291510 18 H 2.183224 3.493049 3.277277 2.762167 3.287100 19 C 3.370710 2.353394 4.479758 4.479636 3.371105 20 H 4.342784 3.158200 5.456072 5.455994 4.343038 21 H 3.503921 2.943161 4.681769 4.681592 3.504484 22 H 3.365834 2.249300 2.809459 3.346223 2.217182 23 H 2.217042 1.106825 3.345734 2.808920 3.365670 6 7 8 9 10 6 H 0.000000 7 H 4.818303 0.000000 8 H 4.330885 2.479711 0.000000 9 H 2.479617 4.330930 2.616695 0.000000 10 O 4.357632 2.798297 4.548851 5.172213 0.000000 11 O 2.798228 4.357204 5.172107 4.548899 2.315508 12 C 2.200626 3.513866 3.841486 3.268262 2.385515 13 C 2.200385 3.504508 3.854748 3.289133 3.485297 14 H 2.525144 4.197524 4.890152 4.219892 3.480396 15 H 2.513273 4.181864 4.128398 3.313069 4.567061 16 C 3.504537 2.200306 3.289081 3.854670 2.927754 17 H 4.197687 2.525023 4.219823 4.890121 2.590574 18 H 4.181736 2.513215 3.312781 4.128038 3.935718 19 C 3.954788 3.954121 5.439099 5.439337 1.438498 20 H 4.815071 4.814606 6.379178 6.379347 2.054451 21 H 4.071011 4.070048 5.656165 5.656503 2.082329 22 H 2.514499 4.264489 4.210479 3.359426 3.127202 23 H 4.264299 2.514454 3.358775 4.209913 2.020061 11 12 13 14 15 11 O 0.000000 12 C 1.443820 0.000000 13 C 2.926816 2.531807 0.000000 14 H 2.589136 2.778626 1.104815 0.000000 15 H 3.934719 3.492983 1.103581 1.769622 0.000000 16 C 3.484488 2.969037 1.544145 2.196361 2.190436 17 H 3.479704 3.369978 2.196328 2.333569 2.922549 18 H 4.566254 3.976401 2.190421 2.922744 2.318463 19 C 1.438648 2.353466 3.272437 2.840867 4.344384 20 H 2.054727 3.158168 4.346888 3.822128 5.404906 21 H 2.082063 2.943286 2.916532 2.274149 3.884258 22 H 2.020209 1.106773 3.509804 3.761716 4.361276 23 H 3.127918 2.249404 4.015049 4.460646 4.972770 16 17 18 19 20 16 C 0.000000 17 H 1.104765 0.000000 18 H 1.103621 1.769627 0.000000 19 C 3.272279 2.840833 4.344300 0.000000 20 H 4.346822 3.822258 5.404931 1.099446 0.000000 21 H 2.916224 2.273733 3.884058 1.099060 1.859681 22 H 4.015049 4.460695 4.972763 3.117920 3.667662 23 H 3.509881 3.762227 4.361212 3.118165 3.668116 21 22 23 21 H 0.000000 22 H 3.879367 0.000000 23 H 3.879469 2.461960 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 -0.792812 1.302401 -0.028739 2 6 0 0.417692 0.779157 -0.850301 3 6 0 -2.021341 -0.670420 -0.659455 4 6 0 -2.021175 0.671610 -0.658697 5 6 0 -0.793176 -1.302313 -0.030303 6 1 0 -0.818927 -2.409094 -0.042113 7 1 0 -0.818206 2.409208 -0.039124 8 1 0 -2.801370 1.309278 -1.042209 9 1 0 -2.801734 -1.307416 -1.043753 10 8 0 1.675639 1.157742 -0.251345 11 8 0 1.675147 -1.157765 -0.251527 12 6 0 0.417662 -0.778375 -0.851035 13 6 0 -0.693691 -0.772914 1.423808 14 1 0 0.225022 -1.167981 1.893388 15 1 0 -1.540314 -1.160383 2.016251 16 6 0 -0.693571 0.771231 1.424721 17 1 0 0.225034 1.165588 1.894991 18 1 0 -1.540336 1.158080 2.017440 19 6 0 2.294539 -0.000096 0.336574 20 1 0 3.349649 -0.000144 0.027504 21 1 0 2.118691 -0.000476 1.421475 22 1 0 0.455921 -1.230057 -1.860722 23 1 0 0.455511 1.231902 -1.859584 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948742 1.1848830 1.0821717 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 389.1786816775 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:\computaional year 3\exercise 2\EXO\exodioxole.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000367 -0.000010 -0.000073 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) = -0.113671573800 A.U. after 9 cycles NFock= 8 Conv=0.48D-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 -0.000010075 0.000021146 0.000019255 2 6 -0.000028582 -0.000014163 0.000001867 3 6 -0.000008889 -0.000009158 0.000012542 4 6 0.000009102 0.000010600 -0.000010695 5 6 -0.000016473 -0.000013162 0.000002150 6 1 0.000001971 0.000003088 -0.000006548 7 1 -0.000001776 -0.000001419 0.000000725 8 1 -0.000002094 0.000001505 0.000009355 9 1 0.000000699 0.000000917 0.000001283 10 8 0.000015607 0.000025352 0.000011857 11 8 -0.000022410 0.000037597 -0.000001500 12 6 0.000016380 -0.000002811 0.000011242 13 6 0.000011884 -0.000005078 -0.000020250 14 1 -0.000001032 -0.000000833 0.000007035 15 1 0.000003533 -0.000004531 0.000007217 16 6 0.000028051 -0.000002765 0.000003379 17 1 -0.000001580 0.000008499 -0.000007666 18 1 -0.000003212 0.000000794 -0.000004147 19 6 -0.000013097 -0.000050220 -0.000050842 20 1 0.000002239 -0.000009993 0.000011566 21 1 0.000015217 0.000019472 0.000007535 22 1 -0.000001008 -0.000009981 -0.000000963 23 1 0.000005548 -0.000004856 -0.000004397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050842 RMS 0.000014530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027284 RMS 0.000006353 Search for a local minimum. Step number 19 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 12 13 14 15 16 17 18 19 DE= -1.65D-07 DEPred=-1.47D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 3.88D-03 DXMaxT set to 8.94D-01 ITU= 0 1 1 1 1 1 0 0 -1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00319 0.00363 0.00454 0.01210 0.01654 Eigenvalues --- 0.01926 0.01960 0.02262 0.03021 0.03446 Eigenvalues --- 0.03860 0.04193 0.04419 0.04889 0.05023 Eigenvalues --- 0.05190 0.05197 0.05862 0.06638 0.06755 Eigenvalues --- 0.07103 0.07667 0.07848 0.07884 0.08295 Eigenvalues --- 0.08434 0.08922 0.09394 0.09919 0.10243 Eigenvalues --- 0.11130 0.11655 0.12063 0.15867 0.16005 Eigenvalues --- 0.16403 0.18931 0.19887 0.22930 0.25424 Eigenvalues --- 0.25579 0.26063 0.27517 0.27924 0.29787 Eigenvalues --- 0.30890 0.32270 0.32588 0.33076 0.33108 Eigenvalues --- 0.33130 0.33385 0.33491 0.34188 0.34703 Eigenvalues --- 0.35600 0.36231 0.36392 0.37309 0.37976 Eigenvalues --- 0.40349 0.49919 0.56930 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.46339285D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.27376 -0.25787 -0.03805 0.02540 -0.00324 Iteration 1 RMS(Cart)= 0.00016277 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93612 0.00002 0.00004 0.00002 0.00006 2.93618 R2 2.86817 0.00000 -0.00004 0.00002 -0.00001 2.86815 R3 2.09221 0.00000 -0.00002 0.00001 -0.00002 2.09219 R4 2.93032 0.00002 -0.00001 0.00010 0.00009 2.93041 R5 2.72835 0.00002 0.00004 0.00000 0.00004 2.72839 R6 2.94331 0.00000 -0.00008 0.00001 -0.00008 2.94323 R7 2.09160 -0.00001 -0.00002 -0.00002 -0.00004 2.09156 R8 2.53607 0.00001 0.00001 0.00001 0.00003 2.53610 R9 2.86810 0.00001 -0.00001 0.00004 0.00003 2.86813 R10 2.03746 0.00000 0.00000 0.00000 0.00000 2.03746 R11 2.03741 0.00001 0.00001 0.00002 0.00003 2.03744 R12 2.09220 0.00000 -0.00001 0.00000 -0.00002 2.09218 R13 2.93622 0.00000 0.00004 -0.00006 -0.00002 2.93620 R14 2.93035 0.00002 -0.00001 0.00007 0.00006 2.93042 R15 2.71837 0.00003 0.00001 0.00008 0.00010 2.71846 R16 2.72842 0.00000 -0.00006 0.00002 -0.00004 2.72838 R17 2.71865 -0.00002 -0.00003 -0.00006 -0.00009 2.71856 R18 2.09150 0.00001 -0.00001 0.00003 0.00002 2.09152 R19 2.08780 -0.00001 -0.00002 -0.00002 -0.00004 2.08776 R20 2.08547 0.00001 -0.00001 0.00003 0.00003 2.08549 R21 2.91801 0.00001 -0.00005 0.00008 0.00004 2.91805 R22 2.08770 0.00001 0.00001 0.00003 0.00004 2.08774 R23 2.08554 0.00000 -0.00003 0.00000 -0.00003 2.08551 R24 2.07765 -0.00001 -0.00001 -0.00003 -0.00004 2.07761 R25 2.07692 0.00001 0.00006 0.00001 0.00007 2.07699 A1 1.84534 0.00000 0.00003 0.00003 0.00006 1.84540 A2 1.92791 0.00000 -0.00002 0.00001 -0.00001 1.92790 A3 1.90753 0.00000 0.00000 -0.00010 -0.00010 1.90743 A4 1.97471 0.00000 0.00001 0.00001 0.00002 1.97473 A5 1.87389 0.00000 -0.00002 0.00003 0.00001 1.87390 A6 1.93125 0.00000 0.00001 0.00002 0.00003 1.93128 A7 1.95104 0.00000 -0.00006 -0.00009 -0.00016 1.95088 A8 1.91453 0.00000 0.00000 0.00001 0.00001 1.91454 A9 1.95092 0.00000 -0.00002 0.00005 0.00003 1.95095 A10 1.83634 0.00000 0.00002 0.00002 0.00004 1.83638 A11 1.81446 0.00000 0.00002 0.00002 0.00004 1.81451 A12 1.99174 0.00000 0.00005 -0.00002 0.00002 1.99176 A13 1.99984 0.00000 -0.00002 -0.00001 -0.00003 1.99982 A14 2.20322 0.00000 0.00001 0.00000 0.00000 2.20322 A15 2.08001 0.00000 0.00001 0.00001 0.00002 2.08003 A16 1.99977 0.00000 0.00001 0.00003 0.00003 1.99980 A17 2.08001 0.00000 0.00000 0.00001 0.00001 2.08002 A18 2.20329 0.00000 -0.00001 -0.00004 -0.00004 2.20324 A19 1.97464 0.00000 0.00004 0.00005 0.00009 1.97473 A20 1.84549 0.00000 -0.00002 -0.00004 -0.00006 1.84543 A21 1.87392 0.00000 -0.00002 0.00002 0.00000 1.87391 A22 1.92792 0.00000 -0.00001 -0.00002 -0.00003 1.92789 A23 1.93134 0.00000 -0.00003 -0.00002 -0.00005 1.93128 A24 1.90732 0.00000 0.00005 0.00001 0.00006 1.90738 A25 1.91066 0.00000 -0.00005 0.00004 -0.00001 1.91065 A26 1.91056 0.00002 -0.00002 0.00007 0.00005 1.91061 A27 1.91449 0.00000 0.00000 0.00003 0.00003 1.91452 A28 1.83647 -0.00001 0.00001 -0.00005 -0.00004 1.83643 A29 1.99165 0.00000 0.00008 0.00001 0.00009 1.99174 A30 1.95064 0.00001 0.00005 0.00008 0.00012 1.95076 A31 1.95110 -0.00001 -0.00004 -0.00005 -0.00009 1.95101 A32 1.81466 0.00000 -0.00010 -0.00001 -0.00011 1.81455 A33 1.90692 0.00000 0.00000 0.00000 0.00000 1.90692 A34 1.91168 0.00000 -0.00003 -0.00004 -0.00007 1.91162 A35 1.91980 0.00000 0.00000 0.00000 0.00001 1.91980 A36 1.85898 0.00000 0.00002 0.00001 0.00003 1.85901 A37 1.93614 0.00000 0.00001 0.00003 0.00004 1.93618 A38 1.92927 0.00000 -0.00001 0.00000 -0.00001 1.92926 A39 1.91983 0.00000 0.00000 -0.00002 -0.00002 1.91980 A40 1.90703 0.00000 -0.00001 -0.00006 -0.00007 1.90696 A41 1.91158 0.00000 -0.00003 0.00004 0.00002 1.91160 A42 1.93615 0.00000 0.00002 0.00001 0.00003 1.93617 A43 1.92921 0.00000 0.00001 0.00004 0.00004 1.92925 A44 1.85900 0.00000 0.00002 -0.00001 0.00001 1.85901 A45 1.87065 -0.00002 0.00000 -0.00005 -0.00005 1.87060 A46 1.87343 0.00001 0.00004 0.00006 0.00009 1.87352 A47 1.91227 -0.00002 -0.00007 -0.00017 -0.00024 1.91203 A48 1.87363 0.00000 -0.00007 -0.00002 -0.00008 1.87354 A49 1.91172 0.00002 0.00009 0.00009 0.00017 1.91189 A50 2.01644 0.00001 0.00002 0.00009 0.00010 2.01654 D1 -3.00684 0.00000 0.00010 0.00017 0.00027 -3.00657 D2 -0.97683 0.00000 0.00008 0.00015 0.00023 -0.97660 D3 1.25051 0.00000 0.00013 0.00017 0.00029 1.25081 D4 1.13404 0.00000 0.00008 0.00014 0.00022 1.13426 D5 -3.11913 0.00000 0.00007 0.00011 0.00018 -3.11895 D6 -0.89179 0.00000 0.00011 0.00013 0.00024 -0.89154 D7 -0.99472 0.00000 0.00009 0.00017 0.00026 -0.99446 D8 1.03529 0.00000 0.00008 0.00015 0.00022 1.03551 D9 -3.02055 0.00000 0.00012 0.00016 0.00029 -3.02027 D10 1.03120 0.00000 -0.00001 -0.00009 -0.00010 1.03111 D11 -2.12559 0.00000 0.00000 -0.00006 -0.00006 -2.12565 D12 -3.13978 0.00000 -0.00001 -0.00005 -0.00007 -3.13984 D13 -0.01339 0.00000 0.00000 -0.00002 -0.00003 -0.01342 D14 -1.00382 0.00000 -0.00002 0.00000 -0.00002 -1.00384 D15 2.12256 0.00000 0.00000 0.00002 0.00002 2.12258 D16 -1.03865 0.00000 0.00000 -0.00006 -0.00006 -1.03871 D17 1.09068 0.00000 0.00001 -0.00010 -0.00009 1.09059 D18 3.12087 0.00000 0.00001 -0.00012 -0.00011 3.12076 D19 0.95508 0.00000 0.00002 -0.00006 -0.00004 0.95504 D20 3.08441 0.00000 0.00004 -0.00010 -0.00007 3.08434 D21 -1.16859 0.00000 0.00004 -0.00012 -0.00009 -1.16867 D22 3.11778 0.00000 0.00002 -0.00002 0.00000 3.11778 D23 -1.03607 0.00000 0.00004 -0.00006 -0.00002 -1.03610 D24 0.99412 0.00000 0.00004 -0.00008 -0.00005 0.99407 D25 1.88003 0.00000 0.00013 0.00029 0.00042 1.88044 D26 -0.19691 0.00000 0.00015 0.00032 0.00046 -0.19645 D27 -2.29589 0.00000 0.00008 0.00032 0.00040 -2.29549 D28 0.00031 0.00000 -0.00012 -0.00015 -0.00028 0.00003 D29 -2.10046 0.00000 -0.00018 -0.00023 -0.00041 -2.10087 D30 2.20483 0.00000 -0.00011 -0.00019 -0.00030 2.20452 D31 2.10150 0.00000 -0.00019 -0.00025 -0.00043 2.10107 D32 0.00073 0.00000 -0.00025 -0.00032 -0.00057 0.00016 D33 -1.97717 0.00000 -0.00017 -0.00029 -0.00046 -1.97763 D34 -2.20406 0.00000 -0.00013 -0.00022 -0.00035 -2.20441 D35 1.97835 0.00000 -0.00019 -0.00029 -0.00048 1.97787 D36 0.00045 0.00000 -0.00011 -0.00026 -0.00037 0.00008 D37 -0.00005 0.00000 -0.00001 0.00003 0.00002 -0.00002 D38 -3.12518 0.00000 -0.00002 0.00000 -0.00002 -3.12519 D39 3.12518 0.00000 0.00000 0.00000 -0.00001 3.12517 D40 0.00005 0.00000 -0.00002 -0.00003 -0.00005 0.00000 D41 3.13989 0.00000 -0.00001 -0.00001 -0.00002 3.13987 D42 -1.03102 0.00000 -0.00002 -0.00003 -0.00005 -1.03107 D43 1.00385 0.00000 0.00002 -0.00003 -0.00001 1.00385 D44 0.01342 0.00000 -0.00001 0.00002 0.00001 0.01343 D45 2.12570 0.00000 -0.00002 0.00000 -0.00002 2.12568 D46 -2.12262 0.00000 0.00002 0.00001 0.00003 -2.12259 D47 0.97634 0.00000 0.00010 0.00010 0.00020 0.97655 D48 3.00625 0.00000 0.00014 0.00010 0.00024 3.00650 D49 -1.25099 0.00000 0.00002 0.00011 0.00013 -1.25086 D50 3.11866 0.00000 0.00012 0.00013 0.00025 3.11891 D51 -1.13461 0.00000 0.00016 0.00013 0.00029 -1.13432 D52 0.89133 0.00000 0.00004 0.00014 0.00018 0.89151 D53 -1.03578 0.00000 0.00011 0.00010 0.00021 -1.03557 D54 0.99413 0.00000 0.00015 0.00010 0.00025 0.99438 D55 3.02007 0.00000 0.00003 0.00011 0.00013 3.02020 D56 -3.08415 0.00000 -0.00004 -0.00005 -0.00009 -3.08424 D57 1.16887 0.00000 -0.00005 -0.00004 -0.00008 1.16879 D58 -0.95491 0.00000 -0.00002 -0.00002 -0.00004 -0.95495 D59 1.03634 0.00000 -0.00005 -0.00011 -0.00016 1.03618 D60 -0.99383 0.00000 -0.00006 -0.00010 -0.00015 -0.99398 D61 -3.11761 0.00000 -0.00003 -0.00008 -0.00011 -3.11772 D62 -1.09034 0.00000 -0.00005 -0.00008 -0.00013 -1.09047 D63 -3.12051 0.00000 -0.00006 -0.00007 -0.00013 -3.12063 D64 1.03889 0.00000 -0.00003 -0.00005 -0.00008 1.03881 D65 0.32290 0.00000 0.00001 -0.00020 -0.00019 0.32271 D66 2.33105 -0.00001 -0.00005 -0.00021 -0.00026 2.33079 D67 -1.75004 -0.00001 -0.00005 -0.00018 -0.00023 -1.75027 D68 0.19568 0.00000 0.00027 0.00023 0.00050 0.19618 D69 -1.88109 0.00000 0.00023 0.00019 0.00042 -1.88066 D70 2.29470 0.00000 0.00032 0.00021 0.00053 2.29523 D71 -0.32238 0.00000 -0.00019 -0.00003 -0.00022 -0.32260 D72 -2.33040 0.00000 -0.00020 -0.00007 -0.00026 -2.33066 D73 1.75092 -0.00002 -0.00023 -0.00022 -0.00045 1.75047 D74 -0.00011 0.00000 -0.00001 0.00005 0.00005 -0.00006 D75 -2.11206 0.00000 0.00000 0.00014 0.00014 -2.11192 D76 2.11302 0.00000 -0.00004 0.00012 0.00008 2.11310 D77 2.11168 0.00000 0.00001 0.00007 0.00007 2.11176 D78 -0.00027 0.00000 0.00001 0.00015 0.00016 -0.00011 D79 -2.05838 0.00000 -0.00003 0.00013 0.00011 -2.05827 D80 -2.11338 0.00000 0.00003 0.00010 0.00013 -2.11325 D81 2.05786 0.00000 0.00003 0.00018 0.00022 2.05807 D82 -0.00026 0.00000 0.00000 0.00017 0.00017 -0.00009 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000905 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-2.694190D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5537 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5178 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1071 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5507 -DE/DX = 0.0 ! ! R5 R(2,10) 1.4438 -DE/DX = 0.0 ! ! R6 R(2,12) 1.5575 -DE/DX = 0.0 ! ! R7 R(2,23) 1.1068 -DE/DX = 0.0 ! ! R8 R(3,4) 1.342 -DE/DX = 0.0 ! ! R9 R(3,5) 1.5177 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0782 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0782 -DE/DX = 0.0 ! ! R12 R(5,6) 1.1071 -DE/DX = 0.0 ! ! R13 R(5,12) 1.5538 -DE/DX = 0.0 ! ! R14 R(5,13) 1.5507 -DE/DX = 0.0 ! ! R15 R(10,19) 1.4385 -DE/DX = 0.0 ! ! R16 R(11,12) 1.4438 -DE/DX = 0.0 ! ! R17 R(11,19) 1.4386 -DE/DX = 0.0 ! ! R18 R(12,22) 1.1068 -DE/DX = 0.0 ! ! R19 R(13,14) 1.1048 -DE/DX = 0.0 ! ! R20 R(13,15) 1.1036 -DE/DX = 0.0 ! ! R21 R(13,16) 1.5441 -DE/DX = 0.0 ! ! R22 R(16,17) 1.1048 -DE/DX = 0.0 ! ! R23 R(16,18) 1.1036 -DE/DX = 0.0 ! ! R24 R(19,20) 1.0994 -DE/DX = 0.0 ! ! R25 R(19,21) 1.0991 -DE/DX = 0.0 ! ! A1 A(2,1,4) 105.7303 -DE/DX = 0.0 ! ! A2 A(2,1,7) 110.4612 -DE/DX = 0.0 ! ! A3 A(2,1,16) 109.2934 -DE/DX = 0.0 ! ! A4 A(4,1,7) 113.1426 -DE/DX = 0.0 ! ! A5 A(4,1,16) 107.3659 -DE/DX = 0.0 ! ! A6 A(7,1,16) 110.6526 -DE/DX = 0.0 ! ! A7 A(1,2,10) 111.7865 -DE/DX = 0.0 ! ! A8 A(1,2,12) 109.6943 -DE/DX = 0.0 ! ! A9 A(1,2,23) 111.7796 -DE/DX = 0.0 ! ! A10 A(10,2,12) 105.2143 -DE/DX = 0.0 ! ! A11 A(10,2,23) 103.961 -DE/DX = 0.0 ! ! A12 A(12,2,23) 114.1182 -DE/DX = 0.0 ! ! A13 A(4,3,5) 114.5826 -DE/DX = 0.0 ! ! A14 A(4,3,9) 126.2351 -DE/DX = 0.0 ! ! A15 A(5,3,9) 119.1758 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.5785 -DE/DX = 0.0 ! ! A17 A(1,4,8) 119.1759 -DE/DX = 0.0 ! ! A18 A(3,4,8) 126.2391 -DE/DX = 0.0 ! ! A19 A(3,5,6) 113.1388 -DE/DX = 0.0 ! ! A20 A(3,5,12) 105.7387 -DE/DX = 0.0 ! ! A21 A(3,5,13) 107.3674 -DE/DX = 0.0 ! ! A22 A(6,5,12) 110.4617 -DE/DX = 0.0 ! ! A23 A(6,5,13) 110.6576 -DE/DX = 0.0 ! ! A24 A(12,5,13) 109.2813 -DE/DX = 0.0 ! ! A25 A(2,10,19) 109.4726 -DE/DX = 0.0 ! ! A26 A(12,11,19) 109.467 -DE/DX = 0.0 ! ! A27 A(2,12,5) 109.6922 -DE/DX = 0.0 ! ! A28 A(2,12,11) 105.2218 -DE/DX = 0.0 ! ! A29 A(2,12,22) 114.113 -DE/DX = 0.0 ! ! A30 A(5,12,11) 111.7636 -DE/DX = 0.0 ! ! A31 A(5,12,22) 111.7899 -DE/DX = 0.0 ! ! A32 A(11,12,22) 103.9724 -DE/DX = 0.0 ! ! A33 A(5,13,14) 109.2586 -DE/DX = 0.0 ! ! A34 A(5,13,15) 109.5314 -DE/DX = 0.0 ! ! A35 A(5,13,16) 109.9962 -DE/DX = 0.0 ! ! A36 A(14,13,15) 106.5119 -DE/DX = 0.0 ! ! A37 A(14,13,16) 110.9327 -DE/DX = 0.0 ! ! A38 A(15,13,16) 110.5389 -DE/DX = 0.0 ! ! A39 A(1,16,13) 109.9979 -DE/DX = 0.0 ! ! A40 A(1,16,17) 109.2647 -DE/DX = 0.0 ! ! A41 A(1,16,18) 109.5256 -DE/DX = 0.0 ! ! A42 A(13,16,17) 110.933 -DE/DX = 0.0 ! ! A43 A(13,16,18) 110.5353 -DE/DX = 0.0 ! ! A44 A(17,16,18) 106.5129 -DE/DX = 0.0 ! ! A45 A(10,19,11) 107.1806 -DE/DX = 0.0 ! ! A46 A(10,19,20) 107.3395 -DE/DX = 0.0 ! ! A47 A(10,19,21) 109.5652 -DE/DX = 0.0 ! ! A48 A(11,19,20) 107.351 -DE/DX = 0.0 ! ! A49 A(11,19,21) 109.5335 -DE/DX = 0.0 ! ! A50 A(20,19,21) 115.5335 -DE/DX = 0.0 ! ! D1 D(4,1,2,10) -172.2793 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -55.9684 -DE/DX = 0.0 ! ! D3 D(4,1,2,23) 71.6491 -DE/DX = 0.0 ! ! D4 D(7,1,2,10) 64.9759 -DE/DX = 0.0 ! ! D5 D(7,1,2,12) -178.7132 -DE/DX = 0.0 ! ! D6 D(7,1,2,23) -51.0957 -DE/DX = 0.0 ! ! D7 D(16,1,2,10) -56.9935 -DE/DX = 0.0 ! ! D8 D(16,1,2,12) 59.3175 -DE/DX = 0.0 ! ! D9 D(16,1,2,23) -173.065 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 59.0837 -DE/DX = 0.0 ! ! D11 D(2,1,4,8) -121.7876 -DE/DX = 0.0 ! ! D12 D(7,1,4,3) -179.896 -DE/DX = 0.0 ! ! D13 D(7,1,4,8) -0.7673 -DE/DX = 0.0 ! ! D14 D(16,1,4,3) -57.5149 -DE/DX = 0.0 ! ! D15 D(16,1,4,8) 121.6138 -DE/DX = 0.0 ! ! D16 D(2,1,16,13) -59.5103 -DE/DX = 0.0 ! ! D17 D(2,1,16,17) 62.4915 -DE/DX = 0.0 ! ! D18 D(2,1,16,18) 178.8128 -DE/DX = 0.0 ! ! D19 D(4,1,16,13) 54.7218 -DE/DX = 0.0 ! ! D20 D(4,1,16,17) 176.7237 -DE/DX = 0.0 ! ! D21 D(4,1,16,18) -66.955 -DE/DX = 0.0 ! ! D22 D(7,1,16,13) 178.6356 -DE/DX = 0.0 ! ! D23 D(7,1,16,17) -59.3625 -DE/DX = 0.0 ! ! D24 D(7,1,16,18) 56.9588 -DE/DX = 0.0 ! ! D25 D(1,2,10,19) 107.7177 -DE/DX = 0.0 ! ! D26 D(12,2,10,19) -11.2823 -DE/DX = 0.0 ! ! D27 D(23,2,10,19) -131.5448 -DE/DX = 0.0 ! ! D28 D(1,2,12,5) 0.0178 -DE/DX = 0.0 ! ! D29 D(1,2,12,11) -120.3476 -DE/DX = 0.0 ! ! D30 D(1,2,12,22) 126.3273 -DE/DX = 0.0 ! ! D31 D(10,2,12,5) 120.4071 -DE/DX = 0.0 ! ! D32 D(10,2,12,11) 0.0417 -DE/DX = 0.0 ! ! D33 D(10,2,12,22) -113.2834 -DE/DX = 0.0 ! ! D34 D(23,2,12,5) -126.2835 -DE/DX = 0.0 ! ! D35 D(23,2,12,11) 113.3511 -DE/DX = 0.0 ! ! D36 D(23,2,12,22) 0.026 -DE/DX = 0.0 ! ! D37 D(5,3,4,1) -0.0026 -DE/DX = 0.0 ! ! D38 D(5,3,4,8) -179.0594 -DE/DX = 0.0 ! ! D39 D(9,3,4,1) 179.0595 -DE/DX = 0.0 ! ! D40 D(9,3,4,8) 0.0027 -DE/DX = 0.0 ! ! D41 D(4,3,5,6) 179.9027 -DE/DX = 0.0 ! ! D42 D(4,3,5,12) -59.073 -DE/DX = 0.0 ! ! D43 D(4,3,5,13) 57.5166 -DE/DX = 0.0 ! ! D44 D(9,3,5,6) 0.7691 -DE/DX = 0.0 ! ! D45 D(9,3,5,12) 121.7935 -DE/DX = 0.0 ! ! D46 D(9,3,5,13) -121.617 -DE/DX = 0.0 ! ! D47 D(3,5,12,2) 55.9404 -DE/DX = 0.0 ! ! D48 D(3,5,12,11) 172.2457 -DE/DX = 0.0 ! ! D49 D(3,5,12,22) -71.6764 -DE/DX = 0.0 ! ! D50 D(6,5,12,2) 178.6862 -DE/DX = 0.0 ! ! D51 D(6,5,12,11) -65.0085 -DE/DX = 0.0 ! ! D52 D(6,5,12,22) 51.0694 -DE/DX = 0.0 ! ! D53 D(13,5,12,2) -59.3459 -DE/DX = 0.0 ! ! D54 D(13,5,12,11) 56.9594 -DE/DX = 0.0 ! ! D55 D(13,5,12,22) 173.0373 -DE/DX = 0.0 ! ! D56 D(3,5,13,14) -176.7089 -DE/DX = 0.0 ! ! D57 D(3,5,13,15) 66.9713 -DE/DX = 0.0 ! ! D58 D(3,5,13,16) -54.7125 -DE/DX = 0.0 ! ! D59 D(6,5,13,14) 59.3778 -DE/DX = 0.0 ! ! D60 D(6,5,13,15) -56.942 -DE/DX = 0.0 ! ! D61 D(6,5,13,16) -178.6258 -DE/DX = 0.0 ! ! D62 D(12,5,13,14) -62.4722 -DE/DX = 0.0 ! ! D63 D(12,5,13,15) -178.792 -DE/DX = 0.0 ! ! D64 D(12,5,13,16) 59.5242 -DE/DX = 0.0 ! ! D65 D(2,10,19,11) 18.5008 -DE/DX = 0.0 ! ! D66 D(2,10,19,20) 133.5596 -DE/DX = 0.0 ! ! D67 D(2,10,19,21) -100.2696 -DE/DX = 0.0 ! ! D68 D(19,11,12,2) 11.2115 -DE/DX = 0.0 ! ! D69 D(19,11,12,5) -107.7783 -DE/DX = 0.0 ! ! D70 D(19,11,12,22) 131.4768 -DE/DX = 0.0 ! ! D71 D(12,11,19,10) -18.4707 -DE/DX = 0.0 ! ! D72 D(12,11,19,20) -133.5219 -DE/DX = 0.0 ! ! D73 D(12,11,19,21) 100.3202 -DE/DX = 0.0 ! ! D74 D(5,13,16,1) -0.0063 -DE/DX = 0.0 ! ! D75 D(5,13,16,17) -121.012 -DE/DX = 0.0 ! ! D76 D(5,13,16,18) 121.0668 -DE/DX = 0.0 ! ! D77 D(14,13,16,1) 120.9904 -DE/DX = 0.0 ! ! D78 D(14,13,16,17) -0.0153 -DE/DX = 0.0 ! ! D79 D(14,13,16,18) -117.9365 -DE/DX = 0.0 ! ! D80 D(15,13,16,1) -121.0878 -DE/DX = 0.0 ! ! D81 D(15,13,16,17) 117.9064 -DE/DX = 0.0 ! ! D82 D(15,13,16,18) -0.0147 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.873991 0.879185 0.026145 2 6 0 0.708952 0.430696 -0.898847 3 6 0 1.745073 -1.246358 1.150670 4 6 0 1.709269 0.085761 1.309486 5 6 0 1.943410 -1.706302 -0.282028 6 1 0 1.970984 -2.808272 -0.385327 7 1 0 1.842643 1.974477 0.184668 8 1 0 1.592075 0.613496 2.242315 9 1 0 1.661839 -1.983882 1.932714 10 8 0 0.841417 0.974809 -2.229598 11 8 0 0.904324 -1.323546 -2.503795 12 6 0 0.750589 -1.115307 -1.083366 13 6 0 3.265240 -1.075823 -0.791791 14 1 0 3.410506 -1.342911 -1.853948 15 1 0 4.117343 -1.508809 -0.240126 16 6 0 3.224105 0.456914 -0.609003 17 1 0 3.348608 0.973414 -1.577627 18 1 0 4.055476 0.792492 0.034571 19 6 0 1.219291 -0.072482 -3.140459 20 1 0 0.574774 0.015772 -4.026795 21 1 0 2.300007 -0.020210 -3.333477 22 1 0 -0.200916 -1.625519 -0.839913 23 1 0 -0.266599 0.818168 -0.547811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553727 0.000000 3 C 2.408134 2.843691 0.000000 4 C 1.517768 2.448744 1.342030 0.000000 5 C 2.604714 2.543838 1.517732 2.408159 0.000000 6 H 3.711611 3.513878 2.202248 3.363973 1.107144 7 H 1.107147 2.200572 3.363994 2.202329 3.711616 8 H 2.249773 3.268060 2.161979 1.078150 3.446333 9 H 3.446326 3.841343 1.078175 2.161963 2.249759 10 O 2.482686 1.443782 4.144441 3.750826 3.492245 11 O 3.491830 2.385664 3.750724 4.144297 2.482428 12 C 2.543825 1.557532 2.448896 2.843831 1.553783 13 C 2.535084 2.969119 2.472478 2.861065 1.550676 14 H 3.291404 3.369910 3.436673 3.865570 2.180678 15 H 3.287255 3.976521 2.762400 3.277617 2.183287 16 C 1.550656 2.531934 2.860965 2.472465 2.535073 17 H 2.180702 2.779042 3.865530 3.436682 3.291510 18 H 2.183224 3.493049 3.277277 2.762167 3.287100 19 C 3.370710 2.353394 4.479758 4.479636 3.371105 20 H 4.342784 3.158200 5.456072 5.455994 4.343038 21 H 3.503921 2.943161 4.681769 4.681592 3.504484 22 H 3.365834 2.249300 2.809459 3.346223 2.217182 23 H 2.217042 1.106825 3.345734 2.808920 3.365670 6 7 8 9 10 6 H 0.000000 7 H 4.818303 0.000000 8 H 4.330885 2.479711 0.000000 9 H 2.479617 4.330930 2.616695 0.000000 10 O 4.357632 2.798297 4.548851 5.172213 0.000000 11 O 2.798228 4.357204 5.172107 4.548899 2.315508 12 C 2.200626 3.513866 3.841486 3.268262 2.385515 13 C 2.200385 3.504508 3.854748 3.289133 3.485297 14 H 2.525144 4.197524 4.890152 4.219892 3.480396 15 H 2.513273 4.181864 4.128398 3.313069 4.567061 16 C 3.504537 2.200306 3.289081 3.854670 2.927754 17 H 4.197687 2.525023 4.219823 4.890121 2.590574 18 H 4.181736 2.513215 3.312781 4.128038 3.935718 19 C 3.954788 3.954121 5.439099 5.439337 1.438498 20 H 4.815071 4.814606 6.379178 6.379347 2.054451 21 H 4.071011 4.070048 5.656165 5.656503 2.082329 22 H 2.514499 4.264489 4.210479 3.359426 3.127202 23 H 4.264299 2.514454 3.358775 4.209913 2.020061 11 12 13 14 15 11 O 0.000000 12 C 1.443820 0.000000 13 C 2.926816 2.531807 0.000000 14 H 2.589136 2.778626 1.104815 0.000000 15 H 3.934719 3.492983 1.103581 1.769622 0.000000 16 C 3.484488 2.969037 1.544145 2.196361 2.190436 17 H 3.479704 3.369978 2.196328 2.333569 2.922549 18 H 4.566254 3.976401 2.190421 2.922744 2.318463 19 C 1.438648 2.353466 3.272437 2.840867 4.344384 20 H 2.054727 3.158168 4.346888 3.822128 5.404906 21 H 2.082063 2.943286 2.916532 2.274149 3.884258 22 H 2.020209 1.106773 3.509804 3.761716 4.361276 23 H 3.127918 2.249404 4.015049 4.460646 4.972770 16 17 18 19 20 16 C 0.000000 17 H 1.104765 0.000000 18 H 1.103621 1.769627 0.000000 19 C 3.272279 2.840833 4.344300 0.000000 20 H 4.346822 3.822258 5.404931 1.099446 0.000000 21 H 2.916224 2.273733 3.884058 1.099060 1.859681 22 H 4.015049 4.460695 4.972763 3.117920 3.667662 23 H 3.509881 3.762227 4.361212 3.118165 3.668116 21 22 23 21 H 0.000000 22 H 3.879367 0.000000 23 H 3.879469 2.461960 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 -0.792812 1.302401 -0.028739 2 6 0 0.417692 0.779157 -0.850301 3 6 0 -2.021341 -0.670420 -0.659455 4 6 0 -2.021175 0.671610 -0.658697 5 6 0 -0.793176 -1.302313 -0.030303 6 1 0 -0.818927 -2.409094 -0.042113 7 1 0 -0.818206 2.409208 -0.039124 8 1 0 -2.801370 1.309278 -1.042209 9 1 0 -2.801734 -1.307416 -1.043753 10 8 0 1.675639 1.157742 -0.251345 11 8 0 1.675147 -1.157765 -0.251527 12 6 0 0.417662 -0.778375 -0.851035 13 6 0 -0.693691 -0.772914 1.423808 14 1 0 0.225022 -1.167981 1.893388 15 1 0 -1.540314 -1.160383 2.016251 16 6 0 -0.693571 0.771231 1.424721 17 1 0 0.225034 1.165588 1.894991 18 1 0 -1.540336 1.158080 2.017440 19 6 0 2.294539 -0.000096 0.336574 20 1 0 3.349649 -0.000144 0.027504 21 1 0 2.118691 -0.000476 1.421475 22 1 0 0.455921 -1.230057 -1.860722 23 1 0 0.455511 1.231902 -1.859584 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948742 1.1848830 1.0821717 ********************************************************************** 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 -- -1.16229 -1.10535 -1.04690 -0.97066 -0.95943 Alpha occ. eigenvalues -- -0.94987 -0.85910 -0.80711 -0.77378 -0.76133 Alpha occ. eigenvalues -- -0.66504 -0.64970 -0.63611 -0.61521 -0.56586 Alpha occ. eigenvalues -- -0.56242 -0.55612 -0.51825 -0.51800 -0.50281 Alpha occ. eigenvalues -- -0.49214 -0.48782 -0.47042 -0.46948 -0.43645 Alpha occ. eigenvalues -- -0.41417 -0.41379 -0.38132 -0.38061 -0.35623 Alpha virt. eigenvalues -- 0.02852 0.05998 0.08033 0.11105 0.12193 Alpha virt. eigenvalues -- 0.12542 0.13407 0.13938 0.14476 0.14674 Alpha virt. eigenvalues -- 0.15436 0.16558 0.17454 0.18615 0.19248 Alpha virt. eigenvalues -- 0.19605 0.20204 0.20288 0.20507 0.20908 Alpha virt. eigenvalues -- 0.22151 0.22223 0.22338 0.22459 0.23382 Alpha virt. eigenvalues -- 0.23427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.122159 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.897385 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172503 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.172519 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.122115 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860110 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.860105 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853452 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853453 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.486751 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.486843 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.897371 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 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 C 4.256652 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859117 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.866133 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.256656 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.859158 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866122 19 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.770497 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.867815 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.888609 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.862255 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.862219 Mulliken charges: 1 1 C -0.122159 2 C 0.102615 3 C -0.172503 4 C -0.172519 5 C -0.122115 6 H 0.139890 7 H 0.139895 8 H 0.146548 9 H 0.146547 10 O -0.486751 11 O -0.486843 12 C 0.102629 13 C -0.256652 14 H 0.140883 15 H 0.133867 16 C -0.256656 17 H 0.140842 18 H 0.133878 19 C 0.229503 20 H 0.132185 21 H 0.111391 22 H 0.137745 23 H 0.137781 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017736 2 C 0.240396 3 C -0.025956 4 C -0.025971 5 C 0.017775 10 O -0.486751 11 O -0.486843 12 C 0.240374 13 C 0.018097 16 C 0.018064 19 C 0.473078 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6028 Y= 0.0008 Z= 0.4170 Tot= 1.6561 N-N= 3.891786816775D+02 E-N=-7.019099629703D+02 KE=-3.769917332877D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FOpt|RPM6|ZDO|C9H12O2|XZ9215|23-Jan-201 8|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,1.8739905192,0.8791851973,0.0261451407|C,0.7089517 729,0.4306957344,-0.8988466205|C,1.74507333,-1.2463578657,1.1506704182 |C,1.7092687673,0.0857610465,1.3094864821|C,1.9434103924,-1.7063023007 ,-0.2820280656|H,1.9709841473,-2.8082716819,-0.3853267426|H,1.84264297 31,1.9744765485,0.1846676154|H,1.5920748641,0.6134958882,2.2423150653| H,1.6618387253,-1.983881872,1.9327137349|O,0.841417307,0.9748092285,-2 .22959815|O,0.9043236168,-1.3235457433,-2.5037947703|C,0.7505885777,-1 .1153068981,-1.0833660274|C,3.2652403124,-1.0758225136,-0.7917911108|H ,3.4105062491,-1.3429108707,-1.8539478291|H,4.1173426992,-1.5088089099 ,-0.2401255014|C,3.2241047876,0.4569140844,-0.6090029822|H,3.348608203 8,0.9734138946,-1.5776271614|H,4.0554762023,0.7924916249,0.0345713404| C,1.2192913595,-0.0724816383,-3.1404594794|H,0.5747739119,0.015771554, -4.0267948856|H,2.3000067429,-0.0202099815,-3.3334765339|H,-0.20091606 99,-1.6255191065,-0.8399132758|H,-0.2665994716,0.818168401,-0.54781132 11||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1136716|RMSD=4.842e-009|R MSF=1.453e-005|Dipole=0.3657246,-0.0538001,0.5365541|PG=C01 [X(C9H12O2 )]||@ SUCCESS IS COUNTED SWEETEST BY THOSE WHO NE'ER SUCCEED. TO COMPREHEND NECTAR REQUIRES SOREST NEED. EMILY DICKINSON Job cpu time: 0 days 0 hours 4 minutes 38.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 11:25:03 2018. 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:\computaional year 3\exercise 2\EXO\exodioxole.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.8739905192,0.8791851973,0.0261451407 C,0,0.7089517729,0.4306957344,-0.8988466205 C,0,1.74507333,-1.2463578657,1.1506704182 C,0,1.7092687673,0.0857610465,1.3094864821 C,0,1.9434103924,-1.7063023007,-0.2820280656 H,0,1.9709841473,-2.8082716819,-0.3853267426 H,0,1.8426429731,1.9744765485,0.1846676154 H,0,1.5920748641,0.6134958882,2.2423150653 H,0,1.6618387253,-1.983881872,1.9327137349 O,0,0.841417307,0.9748092285,-2.22959815 O,0,0.9043236168,-1.3235457433,-2.5037947703 C,0,0.7505885777,-1.1153068981,-1.0833660274 C,0,3.2652403124,-1.0758225136,-0.7917911108 H,0,3.4105062491,-1.3429108707,-1.8539478291 H,0,4.1173426992,-1.5088089099,-0.2401255014 C,0,3.2241047876,0.4569140844,-0.6090029822 H,0,3.3486082038,0.9734138946,-1.5776271614 H,0,4.0554762023,0.7924916249,0.0345713404 C,0,1.2192913595,-0.0724816383,-3.1404594794 H,0,0.5747739119,0.015771554,-4.0267948856 H,0,2.3000067429,-0.0202099815,-3.3334765339 H,0,-0.2009160699,-1.6255191065,-0.8399132758 H,0,-0.2665994716,0.818168401,-0.5478113211 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5537 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5178 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1071 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.5507 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.4438 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.5575 calculate D2E/DX2 analytically ! ! R7 R(2,23) 1.1068 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.342 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.5177 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.0782 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0782 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.1071 calculate D2E/DX2 analytically ! ! R13 R(5,12) 1.5538 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.5507 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.4385 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.4438 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.4386 calculate D2E/DX2 analytically ! ! R18 R(12,22) 1.1068 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.1048 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.1036 calculate D2E/DX2 analytically ! ! R21 R(13,16) 1.5441 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.1048 calculate D2E/DX2 analytically ! ! R23 R(16,18) 1.1036 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.0994 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.0991 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 105.7303 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 110.4612 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 109.2934 calculate D2E/DX2 analytically ! ! A4 A(4,1,7) 113.1426 calculate D2E/DX2 analytically ! ! A5 A(4,1,16) 107.3659 calculate D2E/DX2 analytically ! ! A6 A(7,1,16) 110.6526 calculate D2E/DX2 analytically ! ! A7 A(1,2,10) 111.7865 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 109.6943 calculate D2E/DX2 analytically ! ! A9 A(1,2,23) 111.7796 calculate D2E/DX2 analytically ! ! A10 A(10,2,12) 105.2143 calculate D2E/DX2 analytically ! ! A11 A(10,2,23) 103.961 calculate D2E/DX2 analytically ! ! A12 A(12,2,23) 114.1182 calculate D2E/DX2 analytically ! ! A13 A(4,3,5) 114.5826 calculate D2E/DX2 analytically ! ! A14 A(4,3,9) 126.2351 calculate D2E/DX2 analytically ! ! A15 A(5,3,9) 119.1758 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.5785 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 119.1759 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 126.2391 calculate D2E/DX2 analytically ! ! A19 A(3,5,6) 113.1388 calculate D2E/DX2 analytically ! ! A20 A(3,5,12) 105.7387 calculate D2E/DX2 analytically ! ! A21 A(3,5,13) 107.3674 calculate D2E/DX2 analytically ! ! A22 A(6,5,12) 110.4617 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 110.6576 calculate D2E/DX2 analytically ! ! A24 A(12,5,13) 109.2813 calculate D2E/DX2 analytically ! ! A25 A(2,10,19) 109.4726 calculate D2E/DX2 analytically ! ! A26 A(12,11,19) 109.467 calculate D2E/DX2 analytically ! ! A27 A(2,12,5) 109.6922 calculate D2E/DX2 analytically ! ! A28 A(2,12,11) 105.2218 calculate D2E/DX2 analytically ! ! A29 A(2,12,22) 114.113 calculate D2E/DX2 analytically ! ! A30 A(5,12,11) 111.7636 calculate D2E/DX2 analytically ! ! A31 A(5,12,22) 111.7899 calculate D2E/DX2 analytically ! ! A32 A(11,12,22) 103.9724 calculate D2E/DX2 analytically ! ! A33 A(5,13,14) 109.2586 calculate D2E/DX2 analytically ! ! A34 A(5,13,15) 109.5314 calculate D2E/DX2 analytically ! ! A35 A(5,13,16) 109.9962 calculate D2E/DX2 analytically ! ! A36 A(14,13,15) 106.5119 calculate D2E/DX2 analytically ! ! A37 A(14,13,16) 110.9327 calculate D2E/DX2 analytically ! ! A38 A(15,13,16) 110.5389 calculate D2E/DX2 analytically ! ! A39 A(1,16,13) 109.9979 calculate D2E/DX2 analytically ! ! A40 A(1,16,17) 109.2647 calculate D2E/DX2 analytically ! ! A41 A(1,16,18) 109.5256 calculate D2E/DX2 analytically ! ! A42 A(13,16,17) 110.933 calculate D2E/DX2 analytically ! ! A43 A(13,16,18) 110.5353 calculate D2E/DX2 analytically ! ! A44 A(17,16,18) 106.5129 calculate D2E/DX2 analytically ! ! A45 A(10,19,11) 107.1806 calculate D2E/DX2 analytically ! ! A46 A(10,19,20) 107.3395 calculate D2E/DX2 analytically ! ! A47 A(10,19,21) 109.5652 calculate D2E/DX2 analytically ! ! A48 A(11,19,20) 107.351 calculate D2E/DX2 analytically ! ! A49 A(11,19,21) 109.5335 calculate D2E/DX2 analytically ! ! A50 A(20,19,21) 115.5335 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,10) -172.2793 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -55.9684 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,23) 71.6491 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,10) 64.9759 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,12) -178.7132 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,23) -51.0957 calculate D2E/DX2 analytically ! ! D7 D(16,1,2,10) -56.9935 calculate D2E/DX2 analytically ! ! D8 D(16,1,2,12) 59.3175 calculate D2E/DX2 analytically ! ! D9 D(16,1,2,23) -173.065 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 59.0837 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,8) -121.7876 calculate D2E/DX2 analytically ! ! D12 D(7,1,4,3) -179.896 calculate D2E/DX2 analytically ! ! D13 D(7,1,4,8) -0.7673 calculate D2E/DX2 analytically ! ! D14 D(16,1,4,3) -57.5149 calculate D2E/DX2 analytically ! ! D15 D(16,1,4,8) 121.6138 calculate D2E/DX2 analytically ! ! D16 D(2,1,16,13) -59.5103 calculate D2E/DX2 analytically ! ! D17 D(2,1,16,17) 62.4915 calculate D2E/DX2 analytically ! ! D18 D(2,1,16,18) 178.8128 calculate D2E/DX2 analytically ! ! D19 D(4,1,16,13) 54.7218 calculate D2E/DX2 analytically ! ! D20 D(4,1,16,17) 176.7237 calculate D2E/DX2 analytically ! ! D21 D(4,1,16,18) -66.955 calculate D2E/DX2 analytically ! ! D22 D(7,1,16,13) 178.6356 calculate D2E/DX2 analytically ! ! D23 D(7,1,16,17) -59.3625 calculate D2E/DX2 analytically ! ! D24 D(7,1,16,18) 56.9588 calculate D2E/DX2 analytically ! ! D25 D(1,2,10,19) 107.7177 calculate D2E/DX2 analytically ! ! D26 D(12,2,10,19) -11.2823 calculate D2E/DX2 analytically ! ! D27 D(23,2,10,19) -131.5448 calculate D2E/DX2 analytically ! ! D28 D(1,2,12,5) 0.0178 calculate D2E/DX2 analytically ! ! D29 D(1,2,12,11) -120.3476 calculate D2E/DX2 analytically ! ! D30 D(1,2,12,22) 126.3273 calculate D2E/DX2 analytically ! ! D31 D(10,2,12,5) 120.4071 calculate D2E/DX2 analytically ! ! D32 D(10,2,12,11) 0.0417 calculate D2E/DX2 analytically ! ! D33 D(10,2,12,22) -113.2834 calculate D2E/DX2 analytically ! ! D34 D(23,2,12,5) -126.2835 calculate D2E/DX2 analytically ! ! D35 D(23,2,12,11) 113.3511 calculate D2E/DX2 analytically ! ! D36 D(23,2,12,22) 0.026 calculate D2E/DX2 analytically ! ! D37 D(5,3,4,1) -0.0026 calculate D2E/DX2 analytically ! ! D38 D(5,3,4,8) -179.0594 calculate D2E/DX2 analytically ! ! D39 D(9,3,4,1) 179.0595 calculate D2E/DX2 analytically ! ! D40 D(9,3,4,8) 0.0027 calculate D2E/DX2 analytically ! ! D41 D(4,3,5,6) 179.9027 calculate D2E/DX2 analytically ! ! D42 D(4,3,5,12) -59.073 calculate D2E/DX2 analytically ! ! D43 D(4,3,5,13) 57.5166 calculate D2E/DX2 analytically ! ! D44 D(9,3,5,6) 0.7691 calculate D2E/DX2 analytically ! ! D45 D(9,3,5,12) 121.7935 calculate D2E/DX2 analytically ! ! D46 D(9,3,5,13) -121.617 calculate D2E/DX2 analytically ! ! D47 D(3,5,12,2) 55.9404 calculate D2E/DX2 analytically ! ! D48 D(3,5,12,11) 172.2457 calculate D2E/DX2 analytically ! ! D49 D(3,5,12,22) -71.6764 calculate D2E/DX2 analytically ! ! D50 D(6,5,12,2) 178.6862 calculate D2E/DX2 analytically ! ! D51 D(6,5,12,11) -65.0085 calculate D2E/DX2 analytically ! ! D52 D(6,5,12,22) 51.0694 calculate D2E/DX2 analytically ! ! D53 D(13,5,12,2) -59.3459 calculate D2E/DX2 analytically ! ! D54 D(13,5,12,11) 56.9594 calculate D2E/DX2 analytically ! ! D55 D(13,5,12,22) 173.0373 calculate D2E/DX2 analytically ! ! D56 D(3,5,13,14) -176.7089 calculate D2E/DX2 analytically ! ! D57 D(3,5,13,15) 66.9713 calculate D2E/DX2 analytically ! ! D58 D(3,5,13,16) -54.7125 calculate D2E/DX2 analytically ! ! D59 D(6,5,13,14) 59.3778 calculate D2E/DX2 analytically ! ! D60 D(6,5,13,15) -56.942 calculate D2E/DX2 analytically ! ! D61 D(6,5,13,16) -178.6258 calculate D2E/DX2 analytically ! ! D62 D(12,5,13,14) -62.4722 calculate D2E/DX2 analytically ! ! D63 D(12,5,13,15) -178.792 calculate D2E/DX2 analytically ! ! D64 D(12,5,13,16) 59.5242 calculate D2E/DX2 analytically ! ! D65 D(2,10,19,11) 18.5008 calculate D2E/DX2 analytically ! ! D66 D(2,10,19,20) 133.5596 calculate D2E/DX2 analytically ! ! D67 D(2,10,19,21) -100.2696 calculate D2E/DX2 analytically ! ! D68 D(19,11,12,2) 11.2115 calculate D2E/DX2 analytically ! ! D69 D(19,11,12,5) -107.7783 calculate D2E/DX2 analytically ! ! D70 D(19,11,12,22) 131.4768 calculate D2E/DX2 analytically ! ! D71 D(12,11,19,10) -18.4707 calculate D2E/DX2 analytically ! ! D72 D(12,11,19,20) -133.5219 calculate D2E/DX2 analytically ! ! D73 D(12,11,19,21) 100.3202 calculate D2E/DX2 analytically ! ! D74 D(5,13,16,1) -0.0063 calculate D2E/DX2 analytically ! ! D75 D(5,13,16,17) -121.012 calculate D2E/DX2 analytically ! ! D76 D(5,13,16,18) 121.0668 calculate D2E/DX2 analytically ! ! D77 D(14,13,16,1) 120.9904 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,17) -0.0153 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,18) -117.9365 calculate D2E/DX2 analytically ! ! D80 D(15,13,16,1) -121.0878 calculate D2E/DX2 analytically ! ! D81 D(15,13,16,17) 117.9064 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,18) -0.0147 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 1.873991 0.879185 0.026145 2 6 0 0.708952 0.430696 -0.898847 3 6 0 1.745073 -1.246358 1.150670 4 6 0 1.709269 0.085761 1.309486 5 6 0 1.943410 -1.706302 -0.282028 6 1 0 1.970984 -2.808272 -0.385327 7 1 0 1.842643 1.974477 0.184668 8 1 0 1.592075 0.613496 2.242315 9 1 0 1.661839 -1.983882 1.932714 10 8 0 0.841417 0.974809 -2.229598 11 8 0 0.904324 -1.323546 -2.503795 12 6 0 0.750589 -1.115307 -1.083366 13 6 0 3.265240 -1.075823 -0.791791 14 1 0 3.410506 -1.342911 -1.853948 15 1 0 4.117343 -1.508809 -0.240126 16 6 0 3.224105 0.456914 -0.609003 17 1 0 3.348608 0.973414 -1.577627 18 1 0 4.055476 0.792492 0.034571 19 6 0 1.219291 -0.072482 -3.140459 20 1 0 0.574774 0.015772 -4.026795 21 1 0 2.300007 -0.020210 -3.333477 22 1 0 -0.200916 -1.625519 -0.839913 23 1 0 -0.266599 0.818168 -0.547811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553727 0.000000 3 C 2.408134 2.843691 0.000000 4 C 1.517768 2.448744 1.342030 0.000000 5 C 2.604714 2.543838 1.517732 2.408159 0.000000 6 H 3.711611 3.513878 2.202248 3.363973 1.107144 7 H 1.107147 2.200572 3.363994 2.202329 3.711616 8 H 2.249773 3.268060 2.161979 1.078150 3.446333 9 H 3.446326 3.841343 1.078175 2.161963 2.249759 10 O 2.482686 1.443782 4.144441 3.750826 3.492245 11 O 3.491830 2.385664 3.750724 4.144297 2.482428 12 C 2.543825 1.557532 2.448896 2.843831 1.553783 13 C 2.535084 2.969119 2.472478 2.861065 1.550676 14 H 3.291404 3.369910 3.436673 3.865570 2.180678 15 H 3.287255 3.976521 2.762400 3.277617 2.183287 16 C 1.550656 2.531934 2.860965 2.472465 2.535073 17 H 2.180702 2.779042 3.865530 3.436682 3.291510 18 H 2.183224 3.493049 3.277277 2.762167 3.287100 19 C 3.370710 2.353394 4.479758 4.479636 3.371105 20 H 4.342784 3.158200 5.456072 5.455994 4.343038 21 H 3.503921 2.943161 4.681769 4.681592 3.504484 22 H 3.365834 2.249300 2.809459 3.346223 2.217182 23 H 2.217042 1.106825 3.345734 2.808920 3.365670 6 7 8 9 10 6 H 0.000000 7 H 4.818303 0.000000 8 H 4.330885 2.479711 0.000000 9 H 2.479617 4.330930 2.616695 0.000000 10 O 4.357632 2.798297 4.548851 5.172213 0.000000 11 O 2.798228 4.357204 5.172107 4.548899 2.315508 12 C 2.200626 3.513866 3.841486 3.268262 2.385515 13 C 2.200385 3.504508 3.854748 3.289133 3.485297 14 H 2.525144 4.197524 4.890152 4.219892 3.480396 15 H 2.513273 4.181864 4.128398 3.313069 4.567061 16 C 3.504537 2.200306 3.289081 3.854670 2.927754 17 H 4.197687 2.525023 4.219823 4.890121 2.590574 18 H 4.181736 2.513215 3.312781 4.128038 3.935718 19 C 3.954788 3.954121 5.439099 5.439337 1.438498 20 H 4.815071 4.814606 6.379178 6.379347 2.054451 21 H 4.071011 4.070048 5.656165 5.656503 2.082329 22 H 2.514499 4.264489 4.210479 3.359426 3.127202 23 H 4.264299 2.514454 3.358775 4.209913 2.020061 11 12 13 14 15 11 O 0.000000 12 C 1.443820 0.000000 13 C 2.926816 2.531807 0.000000 14 H 2.589136 2.778626 1.104815 0.000000 15 H 3.934719 3.492983 1.103581 1.769622 0.000000 16 C 3.484488 2.969037 1.544145 2.196361 2.190436 17 H 3.479704 3.369978 2.196328 2.333569 2.922549 18 H 4.566254 3.976401 2.190421 2.922744 2.318463 19 C 1.438648 2.353466 3.272437 2.840867 4.344384 20 H 2.054727 3.158168 4.346888 3.822128 5.404906 21 H 2.082063 2.943286 2.916532 2.274149 3.884258 22 H 2.020209 1.106773 3.509804 3.761716 4.361276 23 H 3.127918 2.249404 4.015049 4.460646 4.972770 16 17 18 19 20 16 C 0.000000 17 H 1.104765 0.000000 18 H 1.103621 1.769627 0.000000 19 C 3.272279 2.840833 4.344300 0.000000 20 H 4.346822 3.822258 5.404931 1.099446 0.000000 21 H 2.916224 2.273733 3.884058 1.099060 1.859681 22 H 4.015049 4.460695 4.972763 3.117920 3.667662 23 H 3.509881 3.762227 4.361212 3.118165 3.668116 21 22 23 21 H 0.000000 22 H 3.879367 0.000000 23 H 3.879469 2.461960 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 -0.792812 1.302401 -0.028739 2 6 0 0.417692 0.779157 -0.850301 3 6 0 -2.021341 -0.670420 -0.659455 4 6 0 -2.021175 0.671610 -0.658697 5 6 0 -0.793176 -1.302313 -0.030303 6 1 0 -0.818927 -2.409094 -0.042113 7 1 0 -0.818206 2.409208 -0.039124 8 1 0 -2.801370 1.309278 -1.042209 9 1 0 -2.801734 -1.307416 -1.043753 10 8 0 1.675639 1.157742 -0.251345 11 8 0 1.675147 -1.157765 -0.251527 12 6 0 0.417662 -0.778375 -0.851035 13 6 0 -0.693691 -0.772914 1.423808 14 1 0 0.225022 -1.167981 1.893388 15 1 0 -1.540314 -1.160383 2.016251 16 6 0 -0.693571 0.771231 1.424721 17 1 0 0.225034 1.165588 1.894991 18 1 0 -1.540336 1.158080 2.017440 19 6 0 2.294539 -0.000096 0.336574 20 1 0 3.349649 -0.000144 0.027504 21 1 0 2.118691 -0.000476 1.421475 22 1 0 0.455921 -1.230057 -1.860722 23 1 0 0.455511 1.231902 -1.859584 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948742 1.1848830 1.0821717 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 389.1786816775 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:\computaional year 3\exercise 2\EXO\exodioxole.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) = -0.113671573795 A.U. after 2 cycles NFock= 1 Conv=0.89D-09 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=1.90D-01 Max=2.47D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.79D-02 Max=1.39D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=4.53D-03 Max=5.05D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=6.55D-04 Max=3.92D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.22D-04 Max=9.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=2.09D-05 Max=1.19D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.28D-06 Max=1.89D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 30 RMS=4.04D-07 Max=2.32D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 3 RMS=4.46D-08 Max=2.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.05D-09 Max=4.24D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 66.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16229 -1.10535 -1.04690 -0.97066 -0.95943 Alpha occ. eigenvalues -- -0.94987 -0.85910 -0.80711 -0.77378 -0.76133 Alpha occ. eigenvalues -- -0.66504 -0.64970 -0.63611 -0.61521 -0.56586 Alpha occ. eigenvalues -- -0.56242 -0.55612 -0.51825 -0.51800 -0.50281 Alpha occ. eigenvalues -- -0.49214 -0.48782 -0.47042 -0.46948 -0.43645 Alpha occ. eigenvalues -- -0.41417 -0.41379 -0.38132 -0.38061 -0.35623 Alpha virt. eigenvalues -- 0.02852 0.05998 0.08033 0.11105 0.12193 Alpha virt. eigenvalues -- 0.12542 0.13407 0.13938 0.14476 0.14674 Alpha virt. eigenvalues -- 0.15436 0.16558 0.17454 0.18615 0.19248 Alpha virt. eigenvalues -- 0.19605 0.20204 0.20288 0.20507 0.20908 Alpha virt. eigenvalues -- 0.22151 0.22223 0.22338 0.22459 0.23382 Alpha virt. eigenvalues -- 0.23427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.122159 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.897385 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172503 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.172519 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.122115 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860110 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.860105 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853452 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853453 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.486751 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.486843 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.897371 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 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 C 4.256652 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859117 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.866133 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.256656 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.859158 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866122 19 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.770497 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.867815 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.888609 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.862255 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.862219 Mulliken charges: 1 1 C -0.122159 2 C 0.102615 3 C -0.172503 4 C -0.172519 5 C -0.122115 6 H 0.139890 7 H 0.139895 8 H 0.146548 9 H 0.146547 10 O -0.486751 11 O -0.486843 12 C 0.102629 13 C -0.256652 14 H 0.140883 15 H 0.133867 16 C -0.256656 17 H 0.140842 18 H 0.133878 19 C 0.229503 20 H 0.132185 21 H 0.111391 22 H 0.137745 23 H 0.137781 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017736 2 C 0.240396 3 C -0.025956 4 C -0.025971 5 C 0.017775 10 O -0.486751 11 O -0.486843 12 C 0.240374 13 C 0.018097 16 C 0.018064 19 C 0.473078 APT charges: 1 1 C -0.125245 2 C 0.263466 3 C -0.194416 4 C -0.194453 5 C -0.125161 6 H 0.124173 7 H 0.124176 8 H 0.168843 9 H 0.168840 10 O -0.647383 11 O -0.647351 12 C 0.263347 13 C -0.254589 14 H 0.132312 15 H 0.127458 16 C -0.254589 17 H 0.132263 18 H 0.127464 19 C 0.477927 20 H 0.104502 21 H 0.041638 22 H 0.093343 23 H 0.093404 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.001069 2 C 0.356870 3 C -0.025576 4 C -0.025610 5 C -0.000988 10 O -0.647383 11 O -0.647351 12 C 0.356690 13 C 0.005182 16 C 0.005138 19 C 0.624067 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6028 Y= 0.0008 Z= 0.4170 Tot= 1.6561 N-N= 3.891786816775D+02 E-N=-7.019099629700D+02 KE=-3.769917332877D+01 Exact polarizability: 71.189 0.000 75.885 6.266 0.007 53.326 Approx polarizability: 51.220 0.000 61.837 7.416 0.007 38.401 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 --- -3.3548 -2.6826 -2.3214 -0.0025 0.1308 0.1604 Low frequencies --- 103.9587 156.0302 226.4093 Diagonal vibrational polarizability: 13.9736176 5.5503427 18.8442556 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 103.9587 156.0302 226.4092 Red. masses -- 5.0751 2.3785 4.3500 Frc consts -- 0.0323 0.0341 0.1314 IR Inten -- 0.1652 15.2355 7.4803 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 -0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 2 6 0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 -0.08 3 6 0.02 -0.07 0.06 0.00 0.00 0.04 -0.08 0.00 0.05 4 6 -0.02 -0.07 -0.06 0.00 0.00 0.04 -0.08 0.00 0.05 5 6 0.06 0.03 0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 6 1 0.12 0.03 0.17 0.02 0.00 0.00 -0.02 0.00 -0.12 7 1 -0.12 0.03 -0.17 0.02 0.00 0.00 -0.02 0.00 -0.12 8 1 -0.04 -0.14 -0.12 -0.01 0.00 0.07 -0.14 0.00 0.17 9 1 0.04 -0.14 0.12 -0.01 0.00 0.07 -0.14 0.00 0.17 10 8 -0.06 -0.04 0.29 0.03 -0.03 -0.10 -0.12 0.02 0.18 11 8 0.06 -0.04 -0.29 0.03 0.03 -0.10 -0.12 -0.01 0.18 12 6 -0.02 0.03 -0.05 0.00 0.00 -0.04 0.01 0.00 -0.08 13 6 0.08 0.14 0.04 0.05 0.00 0.00 0.21 0.00 -0.12 14 1 0.13 0.26 0.03 0.05 -0.01 -0.01 0.29 -0.01 -0.27 15 1 0.14 0.10 0.10 0.05 0.00 0.01 0.31 0.00 0.02 16 6 -0.08 0.14 -0.04 0.05 0.00 0.00 0.21 0.00 -0.12 17 1 -0.13 0.26 -0.03 0.05 0.01 -0.01 0.30 0.00 -0.28 18 1 -0.14 0.10 -0.10 0.05 0.00 0.01 0.32 0.01 0.03 19 6 0.00 -0.16 0.00 -0.20 0.00 0.21 -0.05 0.00 0.07 20 1 0.00 -0.05 0.00 -0.07 0.00 0.64 -0.08 0.00 -0.06 21 1 0.00 -0.42 0.00 -0.65 0.00 0.13 0.11 0.00 0.10 22 1 -0.19 0.09 -0.08 -0.02 -0.01 -0.04 0.14 -0.02 -0.06 23 1 0.19 0.09 0.08 -0.02 0.01 -0.04 0.14 0.02 -0.06 4 5 6 A A A Frequencies -- 230.6631 332.7049 349.4252 Red. masses -- 1.8278 4.4809 2.8148 Frc consts -- 0.0573 0.2922 0.2025 IR Inten -- 0.2282 0.6239 2.4488 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.08 -0.02 -0.02 0.03 0.00 -0.09 2 6 0.00 0.00 0.01 -0.04 -0.20 -0.06 0.08 -0.01 -0.02 3 6 -0.01 0.03 0.02 -0.02 0.17 0.01 -0.10 0.00 0.16 4 6 0.01 0.03 -0.02 0.02 0.17 -0.01 -0.10 0.00 0.16 5 6 0.00 0.01 -0.01 -0.08 -0.02 0.02 0.03 0.00 -0.09 6 1 -0.03 0.01 -0.03 -0.31 -0.01 0.00 0.06 0.00 -0.14 7 1 0.03 0.01 0.03 0.31 -0.01 0.00 0.06 0.00 -0.14 8 1 0.03 0.04 -0.05 0.08 0.22 -0.02 -0.25 0.00 0.45 9 1 -0.03 0.04 0.05 -0.08 0.22 0.02 -0.25 0.00 0.45 10 8 0.04 -0.02 -0.05 -0.20 0.03 0.09 0.08 -0.01 0.01 11 8 -0.04 -0.02 0.05 0.20 0.03 -0.09 0.08 0.01 0.01 12 6 0.00 0.00 -0.02 0.04 -0.20 0.06 0.08 0.01 -0.02 13 6 0.17 -0.01 -0.02 0.02 -0.05 0.01 -0.12 0.00 -0.07 14 1 0.37 0.18 -0.24 0.09 -0.01 -0.08 -0.18 0.00 0.05 15 1 0.40 -0.22 0.16 0.10 -0.07 0.11 -0.20 0.00 -0.19 16 6 -0.17 -0.01 0.02 -0.02 -0.05 -0.01 -0.12 0.00 -0.07 17 1 -0.36 0.18 0.23 -0.09 -0.01 0.08 -0.18 0.00 0.05 18 1 -0.39 -0.22 -0.16 -0.10 -0.07 -0.11 -0.20 0.00 -0.19 19 6 0.00 -0.02 0.00 0.00 0.11 0.00 0.08 0.00 0.02 20 1 0.00 -0.06 0.00 0.00 0.30 0.00 0.09 0.00 0.04 21 1 0.00 0.03 0.00 0.00 0.02 0.00 0.06 0.00 0.02 22 1 0.03 0.01 -0.02 0.03 -0.33 0.12 0.12 0.00 -0.02 23 1 -0.02 0.02 0.01 -0.03 -0.33 -0.12 0.12 0.00 -0.02 7 8 9 A A A Frequencies -- 371.7383 457.1740 534.4597 Red. masses -- 3.3998 4.1081 3.2033 Frc consts -- 0.2768 0.5059 0.5391 IR Inten -- 0.6521 2.3329 0.0188 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 -0.06 0.17 0.03 0.01 -0.14 0.06 0.06 2 6 0.08 0.06 -0.03 0.00 0.00 -0.16 -0.12 0.01 0.05 3 6 -0.12 -0.01 0.20 0.17 0.00 0.08 0.02 0.07 0.15 4 6 0.12 -0.01 -0.20 0.17 0.00 0.09 -0.02 0.07 -0.15 5 6 -0.07 -0.03 0.06 0.17 -0.03 0.01 0.14 0.06 -0.06 6 1 -0.02 -0.03 -0.05 0.25 -0.03 0.04 0.14 0.06 -0.11 7 1 0.02 -0.03 0.05 0.25 0.03 0.04 -0.14 0.06 0.11 8 1 0.29 0.02 -0.49 0.13 -0.02 0.13 0.07 -0.01 -0.46 9 1 -0.29 0.02 0.49 0.13 0.02 0.13 -0.07 -0.01 0.46 10 8 0.05 0.08 0.04 -0.15 0.04 0.04 -0.08 -0.10 -0.05 11 8 -0.05 0.08 -0.04 -0.15 -0.04 0.04 0.08 -0.10 0.05 12 6 -0.08 0.06 0.03 0.00 0.00 -0.16 0.12 0.01 -0.05 13 6 -0.02 -0.13 0.06 -0.07 0.00 0.03 0.00 0.00 -0.03 14 1 -0.02 -0.14 0.05 -0.21 -0.02 0.28 -0.11 -0.05 0.13 15 1 -0.02 -0.09 0.10 -0.25 0.03 -0.19 -0.13 -0.01 -0.22 16 6 0.02 -0.13 -0.06 -0.07 0.00 0.03 0.00 0.00 0.03 17 1 0.02 -0.14 -0.05 -0.21 0.02 0.28 0.11 -0.05 -0.13 18 1 0.01 -0.09 -0.10 -0.25 -0.02 -0.19 0.13 -0.01 0.22 19 6 0.00 0.03 0.00 -0.13 0.00 -0.06 0.00 -0.04 0.00 20 1 0.00 -0.03 0.00 -0.16 0.00 -0.16 0.00 0.09 0.00 21 1 0.00 0.02 0.00 -0.04 0.00 -0.04 0.00 -0.01 0.00 22 1 -0.14 0.05 0.03 0.00 -0.03 -0.14 0.21 0.07 -0.07 23 1 0.14 0.05 -0.03 0.00 0.03 -0.14 -0.21 0.07 0.07 10 11 12 A A A Frequencies -- 570.4816 622.2524 691.0579 Red. masses -- 4.4282 6.3787 7.2657 Frc consts -- 0.8491 1.4552 2.0444 IR Inten -- 0.1528 3.0276 0.0221 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.05 -0.15 -0.02 0.35 -0.02 0.00 -0.04 -0.02 2 6 0.00 0.07 -0.09 -0.10 0.04 0.19 0.13 0.07 0.12 3 6 0.18 0.12 -0.02 0.16 -0.01 0.08 -0.04 0.00 -0.02 4 6 -0.18 0.12 0.02 0.16 0.01 0.08 -0.04 0.00 -0.02 5 6 0.09 0.05 0.15 -0.02 -0.35 -0.02 0.00 0.04 -0.02 6 1 0.04 0.05 0.00 -0.08 -0.33 -0.06 -0.06 0.04 -0.03 7 1 -0.04 0.05 0.00 -0.08 0.33 -0.06 -0.06 -0.04 -0.03 8 1 -0.37 0.00 0.21 -0.01 -0.17 0.09 -0.07 0.03 0.10 9 1 0.37 0.00 -0.21 -0.01 0.17 0.09 -0.07 -0.03 0.10 10 8 0.01 -0.03 -0.01 0.00 0.00 -0.02 0.05 0.38 0.02 11 8 -0.01 -0.03 0.01 0.00 0.00 -0.02 0.05 -0.38 0.02 12 6 0.00 0.07 0.09 -0.10 -0.04 0.19 0.13 -0.07 0.12 13 6 0.03 -0.17 0.18 -0.01 -0.04 -0.20 0.01 0.00 0.00 14 1 -0.01 -0.11 0.28 0.03 0.09 -0.16 0.02 -0.01 -0.03 15 1 0.01 -0.14 0.17 0.03 0.07 -0.07 0.03 -0.01 0.02 16 6 -0.03 -0.17 -0.18 -0.01 0.04 -0.20 0.01 0.00 0.00 17 1 0.01 -0.11 -0.28 0.03 -0.09 -0.16 0.02 0.01 -0.03 18 1 -0.01 -0.14 -0.17 0.03 -0.07 -0.07 0.03 0.01 0.02 19 6 0.00 -0.06 0.00 -0.02 0.00 -0.02 -0.23 0.00 -0.20 20 1 0.00 -0.06 0.00 -0.02 0.00 -0.01 -0.18 0.00 0.04 21 1 0.00 -0.04 0.00 -0.04 0.00 -0.02 -0.57 0.00 -0.24 22 1 -0.11 0.02 0.10 -0.09 0.20 0.07 -0.06 0.17 0.00 23 1 0.11 0.02 -0.10 -0.09 -0.20 0.07 -0.06 -0.17 0.00 13 14 15 A A A Frequencies -- 748.8631 793.6759 826.8560 Red. masses -- 5.6988 1.2884 1.5249 Frc consts -- 1.8829 0.4782 0.6143 IR Inten -- 0.9742 19.0973 58.5939 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.11 0.00 0.00 0.00 0.00 -0.02 0.03 0.02 2 6 -0.04 0.21 -0.20 -0.01 0.00 0.03 0.03 0.02 -0.06 3 6 -0.14 -0.11 -0.07 -0.04 0.00 0.01 -0.04 0.00 0.11 4 6 0.14 -0.11 0.07 -0.04 0.00 0.01 -0.04 0.00 0.11 5 6 -0.09 0.11 0.00 0.00 0.00 0.00 -0.02 -0.03 0.02 6 1 0.12 0.10 -0.12 -0.04 0.00 -0.01 0.00 -0.02 -0.01 7 1 -0.12 0.10 0.12 -0.04 0.00 -0.01 0.00 0.02 -0.01 8 1 0.18 -0.02 0.11 0.07 0.02 -0.18 0.29 -0.02 -0.60 9 1 -0.18 -0.02 -0.11 0.07 -0.02 -0.18 0.29 0.02 -0.60 10 8 -0.17 -0.13 -0.04 0.00 0.00 0.00 0.02 0.03 0.01 11 8 0.17 -0.13 0.04 0.00 0.00 0.00 0.02 -0.03 0.01 12 6 0.04 0.21 0.20 -0.01 0.00 0.03 0.03 -0.02 -0.06 13 6 -0.04 -0.02 0.01 0.09 0.00 -0.02 -0.03 -0.01 -0.03 14 1 0.08 -0.05 -0.20 -0.22 -0.28 0.28 0.04 0.09 -0.07 15 1 0.12 -0.05 0.19 -0.26 0.30 -0.28 0.04 -0.05 0.05 16 6 0.04 -0.02 -0.01 0.09 0.00 -0.02 -0.03 0.01 -0.03 17 1 -0.08 -0.05 0.20 -0.22 0.28 0.28 0.04 -0.09 -0.07 18 1 -0.12 -0.05 -0.19 -0.26 -0.30 -0.28 0.04 0.05 0.05 19 6 0.00 -0.08 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 1 0.00 0.29 0.00 0.00 0.00 -0.02 0.02 0.00 0.04 21 1 0.00 0.01 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 22 1 0.05 0.18 0.21 -0.02 0.04 0.01 0.05 -0.08 -0.02 23 1 -0.05 0.18 -0.21 -0.02 -0.04 0.02 0.05 0.08 -0.02 16 17 18 A A A Frequencies -- 895.0314 907.2508 924.2663 Red. masses -- 3.4153 2.5124 2.9642 Frc consts -- 1.6120 1.2184 1.4919 IR Inten -- 22.4062 19.2205 13.4981 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 -0.02 0.09 -0.11 -0.02 -0.03 0.25 0.00 2 6 -0.04 -0.03 0.22 -0.01 -0.12 0.14 0.00 -0.09 0.00 3 6 -0.11 -0.03 -0.03 -0.01 0.00 0.04 -0.06 -0.08 -0.03 4 6 0.11 -0.03 0.03 -0.01 0.00 0.04 0.06 -0.08 0.03 5 6 -0.03 0.06 0.02 0.09 0.11 -0.02 0.03 0.25 0.00 6 1 -0.01 0.07 0.07 0.32 0.09 -0.18 0.03 0.21 0.06 7 1 0.01 0.07 -0.07 0.32 -0.09 -0.18 -0.03 0.21 -0.06 8 1 0.09 0.09 0.26 0.20 0.12 -0.17 -0.02 -0.20 -0.04 9 1 -0.09 0.09 -0.26 0.20 -0.12 -0.17 0.02 -0.20 0.04 10 8 -0.02 -0.05 -0.02 -0.05 -0.02 -0.03 0.04 0.04 0.02 11 8 0.02 -0.05 0.02 -0.05 0.02 -0.03 -0.04 0.04 -0.02 12 6 0.04 -0.03 -0.22 -0.01 0.12 0.14 0.00 -0.09 0.00 13 6 0.00 -0.03 0.18 -0.02 0.01 -0.07 0.03 -0.05 -0.02 14 1 -0.01 0.01 0.20 0.07 0.15 -0.09 -0.04 -0.17 0.03 15 1 0.02 0.06 0.25 0.06 -0.17 -0.08 -0.03 -0.20 -0.18 16 6 0.00 -0.03 -0.18 -0.02 -0.01 -0.07 -0.03 -0.05 0.02 17 1 0.01 0.01 -0.20 0.07 -0.15 -0.09 0.04 -0.17 -0.03 18 1 -0.02 0.06 -0.25 0.06 0.17 -0.08 0.03 -0.20 0.18 19 6 0.00 0.10 0.00 -0.03 0.00 0.00 0.00 -0.01 0.00 20 1 0.00 0.31 0.00 -0.05 0.00 -0.07 0.00 -0.24 0.00 21 1 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.03 0.00 22 1 0.10 0.23 -0.29 -0.13 0.33 0.01 -0.04 -0.41 0.13 23 1 -0.10 0.23 0.29 -0.13 -0.33 0.01 0.04 -0.41 -0.13 19 20 21 A A A Frequencies -- 955.4875 965.2649 969.2300 Red. masses -- 1.5817 1.8178 2.3841 Frc consts -- 0.8508 0.9979 1.3195 IR Inten -- 0.1877 0.6603 8.4559 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.03 0.04 -0.02 0.01 -0.08 0.09 2 6 0.02 0.01 -0.02 0.01 -0.01 0.03 -0.01 0.07 0.01 3 6 -0.09 0.01 0.10 0.04 -0.01 0.11 0.02 0.00 0.01 4 6 0.09 0.01 -0.10 -0.04 -0.01 -0.11 0.02 0.00 0.01 5 6 0.01 -0.02 0.00 -0.03 0.04 0.02 0.01 0.08 0.09 6 1 0.00 -0.02 -0.02 0.00 0.03 0.03 -0.08 0.07 0.46 7 1 0.00 -0.02 0.02 0.00 0.03 -0.03 -0.08 -0.07 0.46 8 1 -0.19 0.06 0.54 -0.34 -0.18 0.22 0.06 0.10 0.11 9 1 0.19 0.06 -0.54 0.34 -0.18 -0.22 0.06 -0.10 0.12 10 8 -0.01 0.00 0.00 0.01 -0.03 0.00 0.01 -0.01 0.00 11 8 0.01 0.00 0.00 -0.01 -0.03 0.00 0.01 0.01 0.00 12 6 -0.02 0.01 0.02 -0.01 -0.01 -0.03 -0.01 -0.07 0.01 13 6 0.08 0.01 -0.03 -0.10 0.00 -0.06 -0.01 0.14 -0.15 14 1 -0.07 0.02 0.23 0.07 -0.11 -0.40 0.00 0.17 -0.09 15 1 -0.11 -0.01 -0.27 0.10 -0.03 0.18 -0.01 0.15 -0.09 16 6 -0.08 0.01 0.03 0.10 0.00 0.06 -0.01 -0.14 -0.15 17 1 0.07 0.02 -0.23 -0.07 -0.11 0.40 0.00 -0.17 -0.09 18 1 0.11 -0.01 0.27 -0.10 -0.03 -0.18 -0.01 -0.15 -0.09 19 6 0.00 -0.02 0.00 0.00 0.08 0.00 -0.03 0.00 0.01 20 1 0.00 -0.01 0.00 0.00 0.22 0.00 -0.05 0.00 -0.10 21 1 0.00 0.04 0.00 0.00 -0.06 0.00 0.09 0.00 0.02 22 1 -0.01 -0.01 0.03 -0.11 0.02 -0.04 -0.10 -0.29 0.12 23 1 0.01 -0.01 -0.03 0.11 0.02 0.04 -0.10 0.29 0.12 22 23 24 A A A Frequencies -- 991.9630 994.6863 1035.7281 Red. masses -- 1.5929 1.8496 2.0489 Frc consts -- 0.9235 1.0782 1.2950 IR Inten -- 3.7357 44.7788 5.7747 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.01 -0.03 0.04 0.09 0.04 2 6 -0.05 -0.05 -0.02 0.08 0.00 -0.01 -0.05 -0.04 -0.06 3 6 0.00 0.00 -0.01 0.02 0.00 -0.05 -0.09 -0.03 -0.06 4 6 0.00 0.00 -0.01 -0.02 0.00 0.05 -0.09 0.03 -0.06 5 6 0.00 0.00 0.02 0.00 0.01 0.02 0.04 -0.09 0.04 6 1 0.11 0.00 0.07 -0.02 0.00 0.08 0.38 -0.09 0.26 7 1 0.11 0.00 0.07 0.02 0.00 -0.08 0.39 0.09 0.26 8 1 -0.01 0.01 0.03 0.07 -0.01 -0.16 -0.08 0.08 0.00 9 1 -0.01 -0.01 0.04 -0.07 -0.01 0.16 -0.08 -0.08 0.00 10 8 -0.02 0.01 0.04 0.02 -0.08 0.00 0.03 0.07 0.00 11 8 -0.02 -0.01 0.04 -0.02 -0.08 0.00 0.03 -0.07 0.00 12 6 -0.05 0.05 -0.02 -0.08 0.00 0.01 -0.05 0.04 -0.06 13 6 0.00 0.02 -0.02 0.06 -0.01 -0.05 0.01 0.04 0.01 14 1 0.00 0.02 0.00 -0.05 -0.03 0.12 0.02 0.23 0.17 15 1 -0.01 0.05 -0.02 -0.08 -0.06 -0.24 0.02 -0.03 -0.02 16 6 0.00 -0.02 -0.02 -0.06 -0.01 0.05 0.01 -0.04 0.01 17 1 0.00 -0.02 0.00 0.05 -0.03 -0.12 0.02 -0.23 0.17 18 1 -0.01 -0.05 -0.01 0.08 -0.06 0.24 0.02 0.03 -0.02 19 6 0.15 0.00 -0.11 0.00 0.16 0.00 0.04 0.00 0.11 20 1 0.31 0.01 0.66 0.00 0.61 -0.01 -0.02 0.00 -0.10 21 1 -0.58 0.00 -0.17 0.01 -0.18 0.00 0.28 0.00 0.12 22 1 -0.07 0.00 0.00 -0.35 0.09 -0.03 -0.12 0.23 -0.14 23 1 -0.06 0.00 0.00 0.36 0.09 0.03 -0.12 -0.23 -0.14 25 26 27 A A A Frequencies -- 1048.9539 1056.3452 1075.1659 Red. masses -- 2.2637 1.2775 2.3520 Frc consts -- 1.4675 0.8399 1.6019 IR Inten -- 5.2452 0.0102 19.9183 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.05 -0.01 -0.01 -0.01 0.02 0.06 0.01 -0.03 2 6 0.02 0.09 0.05 -0.06 -0.01 -0.04 0.09 0.03 0.08 3 6 -0.10 -0.01 -0.04 -0.02 0.00 0.01 0.04 -0.01 0.00 4 6 -0.10 0.01 -0.04 0.02 0.00 -0.01 -0.04 -0.01 0.00 5 6 0.08 -0.05 -0.01 0.01 -0.01 -0.02 -0.06 0.01 0.03 6 1 0.01 -0.05 0.06 0.07 0.00 -0.09 -0.38 0.02 0.17 7 1 0.02 0.05 0.06 -0.07 0.00 0.09 0.38 0.02 -0.17 8 1 0.04 0.18 -0.03 0.03 0.05 0.05 -0.12 -0.19 -0.12 9 1 0.04 -0.18 -0.03 -0.03 0.05 -0.05 0.12 -0.19 0.11 10 8 0.01 -0.09 0.03 0.06 0.03 0.00 -0.07 0.07 -0.07 11 8 0.01 0.09 0.03 -0.06 0.03 0.00 0.07 0.07 0.07 12 6 0.02 -0.09 0.05 0.06 -0.01 0.04 -0.09 0.03 -0.08 13 6 0.02 -0.02 0.02 -0.01 0.00 0.02 0.05 -0.01 -0.02 14 1 0.04 0.32 0.26 0.02 0.06 0.01 -0.05 -0.17 0.01 15 1 0.03 -0.29 -0.15 0.02 0.00 0.05 -0.05 0.07 -0.08 16 6 0.02 0.02 0.02 0.01 0.00 -0.02 -0.05 -0.01 0.02 17 1 0.04 -0.32 0.26 -0.02 0.06 -0.01 0.05 -0.16 -0.01 18 1 0.03 0.29 -0.15 -0.02 0.00 -0.05 0.05 0.06 0.08 19 6 -0.10 0.00 -0.13 0.00 -0.01 0.00 0.00 -0.19 0.00 20 1 -0.04 0.00 0.01 0.00 0.46 0.00 0.00 0.42 0.00 21 1 -0.23 0.00 -0.12 0.00 -0.78 0.00 0.00 -0.31 0.00 22 1 0.25 -0.16 0.09 0.13 -0.16 0.09 0.17 0.00 -0.03 23 1 0.25 0.16 0.09 -0.13 -0.16 -0.09 -0.17 0.00 0.03 28 29 30 A A A Frequencies -- 1085.2959 1089.9787 1093.2493 Red. masses -- 1.5622 1.2777 1.5865 Frc consts -- 1.0842 0.8944 1.1172 IR Inten -- 6.3032 1.9443 10.3582 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.04 -0.01 0.03 0.03 -0.05 -0.01 -0.03 2 6 0.07 0.00 0.01 0.03 -0.05 0.00 0.08 0.00 0.05 3 6 0.00 -0.01 0.01 -0.02 -0.02 -0.02 -0.02 0.03 -0.01 4 6 0.00 0.01 0.01 -0.02 0.02 -0.02 0.02 0.03 0.01 5 6 -0.02 -0.02 -0.04 -0.01 -0.03 0.03 0.05 -0.01 0.03 6 1 0.00 -0.01 0.30 0.47 -0.03 -0.05 0.50 -0.03 0.19 7 1 0.00 0.01 0.30 0.47 0.03 -0.05 -0.50 -0.03 -0.19 8 1 -0.09 -0.15 -0.09 -0.06 -0.02 0.00 0.13 0.20 0.07 9 1 -0.09 0.15 -0.09 -0.06 0.03 0.00 -0.13 0.20 -0.07 10 8 -0.02 -0.05 0.00 0.02 -0.02 0.01 -0.04 0.02 -0.03 11 8 -0.02 0.05 0.00 0.02 0.02 0.01 0.04 0.02 0.03 12 6 0.07 0.00 0.01 0.03 0.05 0.00 -0.08 0.00 -0.05 13 6 -0.01 0.11 0.03 -0.01 -0.02 -0.01 -0.06 -0.01 -0.02 14 1 -0.01 -0.05 -0.07 -0.02 -0.18 -0.13 0.04 0.12 -0.07 15 1 0.01 0.18 0.12 0.01 0.25 0.19 0.06 -0.20 0.00 16 6 -0.01 -0.11 0.03 -0.01 0.02 -0.01 0.06 -0.01 0.02 17 1 -0.01 0.05 -0.07 -0.02 0.18 -0.13 -0.04 0.12 0.07 18 1 0.01 -0.18 0.12 0.01 -0.25 0.19 -0.06 -0.20 0.00 19 6 -0.04 0.00 -0.05 -0.08 0.00 -0.05 0.00 -0.07 0.00 20 1 -0.03 0.00 -0.02 -0.08 0.00 -0.11 0.00 0.16 0.00 21 1 -0.11 0.00 -0.05 -0.04 0.00 -0.04 0.00 0.02 0.00 22 1 0.27 0.43 -0.17 0.04 -0.27 0.15 -0.11 -0.20 0.05 23 1 0.27 -0.43 -0.17 0.04 0.27 0.15 0.11 -0.20 -0.05 31 32 33 A A A Frequencies -- 1116.8197 1130.2665 1136.2769 Red. masses -- 1.5754 1.3610 1.1387 Frc consts -- 1.1577 1.0244 0.8662 IR Inten -- 0.9420 25.9009 0.1265 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.09 0.03 0.03 0.05 0.01 0.01 -0.01 2 6 0.10 -0.01 0.01 0.06 0.03 -0.01 -0.01 0.00 -0.01 3 6 0.02 -0.01 0.02 -0.04 0.00 -0.02 0.00 -0.01 0.00 4 6 -0.02 -0.01 -0.02 -0.04 0.00 -0.02 0.00 -0.01 0.00 5 6 0.00 0.01 -0.09 0.03 -0.03 0.05 -0.01 0.01 0.01 6 1 0.01 0.01 -0.55 -0.13 -0.02 -0.05 -0.24 0.01 0.06 7 1 -0.01 0.01 0.55 -0.13 0.02 -0.05 0.24 0.01 -0.06 8 1 -0.12 -0.16 -0.03 0.26 0.46 0.15 -0.04 -0.06 -0.02 9 1 0.12 -0.16 0.03 0.26 -0.46 0.15 0.04 -0.07 0.02 10 8 -0.02 -0.01 -0.01 -0.03 -0.01 -0.01 0.00 0.00 0.00 11 8 0.02 -0.01 0.01 -0.03 0.01 -0.01 0.00 0.00 0.00 12 6 -0.10 -0.01 -0.01 0.06 -0.03 -0.01 0.01 0.00 0.01 13 6 -0.01 0.02 0.07 -0.02 -0.05 -0.02 -0.07 0.00 0.00 14 1 0.04 0.21 0.10 -0.01 -0.11 -0.09 0.05 0.41 0.14 15 1 0.00 0.05 0.07 0.03 0.22 0.22 0.03 -0.44 -0.15 16 6 0.01 0.02 -0.07 -0.02 0.05 -0.02 0.07 0.00 0.00 17 1 -0.04 0.21 -0.10 -0.01 0.11 -0.09 -0.05 0.41 -0.14 18 1 0.00 0.05 -0.08 0.03 -0.22 0.22 -0.03 -0.44 0.15 19 6 0.00 -0.01 0.00 0.03 0.00 0.01 0.00 0.00 0.00 20 1 0.00 0.15 0.00 0.02 0.00 0.02 0.00 -0.03 0.00 21 1 0.00 0.13 0.00 -0.03 0.00 0.00 0.00 -0.03 0.00 22 1 -0.10 -0.19 0.07 -0.04 0.18 -0.11 0.04 0.14 -0.05 23 1 0.10 -0.19 -0.07 -0.04 -0.19 -0.11 -0.04 0.14 0.05 34 35 36 A A A Frequencies -- 1145.3218 1161.7126 1194.8300 Red. masses -- 2.7326 2.0763 1.7137 Frc consts -- 2.1119 1.6510 1.4415 IR Inten -- 116.2069 63.8284 4.3886 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.07 -0.04 -0.01 0.10 0.00 0.03 -0.07 2 6 0.19 0.00 0.02 -0.01 -0.11 -0.05 -0.04 -0.02 0.02 3 6 -0.03 0.00 -0.02 0.02 0.02 -0.01 0.01 0.00 0.01 4 6 -0.03 0.00 -0.02 0.02 -0.02 -0.01 0.01 0.00 0.01 5 6 -0.02 -0.03 0.07 -0.04 0.01 0.10 0.00 -0.03 -0.07 6 1 0.02 -0.01 -0.14 -0.25 0.03 -0.31 -0.04 -0.01 -0.32 7 1 0.02 0.01 -0.14 -0.25 -0.03 -0.31 -0.04 0.01 -0.32 8 1 -0.27 -0.32 -0.08 -0.06 -0.07 0.06 0.16 0.21 0.05 9 1 -0.27 0.32 -0.08 -0.06 0.07 0.06 0.16 -0.21 0.05 10 8 -0.13 0.00 -0.06 0.07 -0.03 0.05 -0.02 0.04 -0.03 11 8 -0.13 0.00 -0.06 0.07 0.03 0.05 -0.02 -0.04 -0.03 12 6 0.19 0.00 0.02 -0.01 0.11 -0.05 -0.04 0.02 0.02 13 6 0.02 -0.01 -0.03 0.01 -0.01 -0.05 0.00 0.13 0.05 14 1 -0.01 0.30 0.27 0.00 0.35 0.27 0.00 0.23 0.14 15 1 0.03 0.05 0.03 0.01 0.16 0.07 0.02 0.25 0.16 16 6 0.02 0.01 -0.03 0.01 0.01 -0.05 0.00 -0.13 0.05 17 1 -0.01 -0.29 0.27 0.00 -0.35 0.27 0.00 -0.23 0.14 18 1 0.03 -0.05 0.03 0.01 -0.16 0.07 0.02 -0.25 0.16 19 6 0.10 0.00 0.06 -0.11 0.00 -0.07 0.04 0.00 0.03 20 1 0.05 0.00 0.02 -0.08 0.00 -0.08 0.02 0.00 0.02 21 1 -0.11 0.00 0.01 0.02 0.00 -0.03 0.02 0.00 0.02 22 1 -0.19 -0.14 0.06 0.02 0.21 -0.09 0.26 -0.23 0.12 23 1 -0.19 0.14 0.06 0.02 -0.21 -0.09 0.26 0.23 0.12 37 38 39 A A A Frequencies -- 1210.5692 1213.0595 1218.3005 Red. masses -- 2.2007 1.4869 1.6190 Frc consts -- 1.9002 1.2891 1.4158 IR Inten -- 0.1370 1.8864 9.7376 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.14 0.07 -0.02 0.03 0.09 -0.01 -0.04 2 6 -0.10 0.07 0.10 0.01 0.06 0.02 -0.03 0.10 0.00 3 6 0.01 -0.02 -0.02 0.04 0.00 0.01 -0.02 0.01 0.00 4 6 -0.01 -0.02 0.02 -0.04 0.00 -0.01 -0.02 -0.01 0.00 5 6 -0.04 -0.02 0.14 -0.07 -0.02 -0.03 0.09 0.01 -0.04 6 1 -0.13 -0.01 -0.41 0.08 -0.02 0.24 -0.01 0.01 -0.24 7 1 0.13 -0.01 0.41 -0.08 -0.02 -0.24 -0.01 -0.01 -0.25 8 1 0.08 0.09 0.00 -0.05 -0.04 -0.03 -0.11 -0.18 -0.12 9 1 -0.08 0.09 0.00 0.05 -0.04 0.03 -0.11 0.18 -0.12 10 8 0.00 -0.01 -0.01 0.03 -0.05 0.04 0.03 -0.03 0.03 11 8 0.00 -0.01 0.01 -0.03 -0.05 -0.05 0.03 0.03 0.03 12 6 0.10 0.07 -0.10 -0.01 0.07 -0.02 -0.03 -0.10 0.00 13 6 0.00 0.00 -0.08 0.01 0.00 0.02 -0.02 0.05 0.02 14 1 -0.03 0.12 0.11 0.00 0.05 0.06 0.01 0.02 -0.03 15 1 0.01 0.01 -0.03 -0.03 -0.07 -0.08 0.03 0.22 0.19 16 6 0.00 0.00 0.08 -0.01 0.00 -0.02 -0.02 -0.05 0.02 17 1 0.03 0.12 -0.11 0.00 0.05 -0.06 0.01 -0.02 -0.03 18 1 -0.01 0.01 0.03 0.03 -0.07 0.08 0.03 -0.22 0.19 19 6 0.00 -0.01 0.00 0.00 0.05 0.00 -0.02 0.00 -0.02 20 1 0.00 -0.03 0.00 0.00 0.20 0.00 0.02 0.00 0.08 21 1 0.00 0.10 0.00 0.00 0.32 0.00 0.06 0.00 0.00 22 1 -0.25 -0.38 0.12 0.42 -0.34 0.17 -0.50 0.06 -0.07 23 1 0.25 -0.37 -0.12 -0.41 -0.34 -0.17 -0.50 -0.07 -0.07 40 41 42 A A A Frequencies -- 1230.7877 1241.3020 1262.7524 Red. masses -- 1.4895 1.7893 1.6020 Frc consts -- 1.3294 1.6244 1.5050 IR Inten -- 0.6258 3.0036 0.0051 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.01 -0.06 -0.07 0.06 -0.05 0.08 -0.01 0.09 2 6 0.00 -0.05 0.00 0.08 -0.08 -0.01 -0.06 0.03 0.02 3 6 0.02 0.02 -0.01 0.01 -0.01 0.01 0.02 0.01 0.02 4 6 -0.02 0.02 0.01 0.01 0.01 0.01 -0.02 0.01 -0.02 5 6 -0.12 0.01 0.06 -0.07 -0.06 -0.05 -0.08 -0.01 -0.09 6 1 0.47 0.00 -0.22 -0.06 -0.04 0.04 0.12 -0.01 0.27 7 1 -0.47 0.00 0.22 -0.07 0.04 0.04 -0.12 -0.01 -0.26 8 1 -0.12 -0.18 -0.09 0.16 0.24 0.07 -0.10 -0.12 -0.05 9 1 0.12 -0.17 0.09 0.16 -0.24 0.07 0.10 -0.12 0.04 10 8 -0.01 0.01 0.00 0.02 -0.03 0.02 -0.03 0.01 -0.03 11 8 0.01 0.01 0.00 0.02 0.03 0.02 0.03 0.01 0.03 12 6 0.00 -0.05 0.00 0.08 0.08 -0.01 0.06 0.03 -0.02 13 6 0.02 0.00 -0.03 0.02 0.08 0.05 0.02 -0.01 0.05 14 1 -0.03 0.04 0.11 -0.01 -0.07 -0.03 0.06 0.09 0.00 15 1 -0.02 -0.05 -0.09 -0.03 -0.21 -0.20 -0.10 0.01 -0.12 16 6 -0.02 0.00 0.03 0.02 -0.08 0.05 -0.02 -0.01 -0.05 17 1 0.03 0.04 -0.11 -0.01 0.07 -0.03 -0.06 0.09 0.00 18 1 0.02 -0.05 0.09 -0.03 0.21 -0.20 0.10 0.01 0.12 19 6 0.00 0.01 0.00 -0.04 0.00 -0.03 0.00 0.02 0.00 20 1 0.00 -0.12 0.00 -0.05 0.00 -0.10 0.00 -0.34 0.00 21 1 0.00 -0.15 0.00 -0.08 0.00 -0.02 0.00 -0.32 0.00 22 1 0.20 0.23 -0.11 -0.51 -0.08 0.04 -0.45 -0.12 0.04 23 1 -0.20 0.23 0.11 -0.51 0.08 0.04 0.45 -0.12 -0.04 43 44 45 A A A Frequencies -- 1265.7455 1283.8574 1287.7241 Red. masses -- 1.9363 1.1919 1.1448 Frc consts -- 1.8277 1.1575 1.1185 IR Inten -- 3.3461 10.5362 2.1297 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.04 -0.03 -0.01 -0.02 0.03 0.00 0.01 -0.01 2 6 -0.01 -0.13 0.01 -0.01 0.01 0.00 0.02 -0.02 0.01 3 6 -0.05 0.01 -0.01 -0.05 0.04 -0.02 0.00 0.00 0.00 4 6 -0.05 -0.01 -0.01 0.05 0.04 0.02 0.00 0.00 0.00 5 6 0.14 -0.04 -0.02 0.01 -0.02 -0.03 0.00 -0.01 -0.01 6 1 -0.47 -0.01 0.27 0.02 -0.02 0.11 -0.04 0.00 0.07 7 1 -0.47 0.01 0.27 -0.02 -0.02 -0.11 -0.04 0.00 0.07 8 1 -0.10 -0.12 -0.10 -0.14 -0.23 -0.07 0.00 0.01 0.00 9 1 -0.10 0.13 -0.10 0.14 -0.23 0.07 0.00 -0.01 0.00 10 8 0.00 0.02 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 11 8 0.00 -0.02 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 12 6 -0.01 0.13 0.01 0.01 0.01 0.00 0.03 0.02 0.01 13 6 -0.02 -0.02 0.00 0.00 0.01 -0.05 0.00 -0.02 0.02 14 1 0.00 -0.09 -0.08 -0.25 -0.09 0.35 0.09 0.09 -0.08 15 1 0.05 0.08 0.16 0.29 -0.06 0.34 -0.10 0.09 -0.07 16 6 -0.02 0.02 0.00 0.00 0.01 0.05 0.00 0.02 0.02 17 1 0.00 0.09 -0.08 0.25 -0.09 -0.35 0.09 -0.09 -0.08 18 1 0.05 -0.09 0.15 -0.29 -0.06 -0.34 -0.10 -0.09 -0.07 19 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.07 0.00 -0.05 20 1 -0.05 0.00 -0.15 0.00 0.03 0.00 0.14 0.00 0.64 21 1 -0.12 0.00 -0.01 0.00 0.03 0.00 0.67 0.00 0.07 22 1 -0.02 -0.21 0.13 -0.08 -0.04 0.02 0.00 -0.04 0.03 23 1 -0.02 0.21 0.13 0.08 -0.04 -0.02 0.00 0.04 0.03 46 47 48 A A A Frequencies -- 1290.3783 1295.4269 1298.4973 Red. masses -- 1.5000 1.1756 1.5953 Frc consts -- 1.4715 1.1624 1.5848 IR Inten -- 4.2498 14.7246 11.3741 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.03 -0.01 -0.01 -0.03 -0.04 -0.01 -0.03 2 6 0.02 0.00 0.00 0.00 0.00 0.00 0.08 0.04 0.03 3 6 0.09 -0.06 0.05 0.01 0.00 0.01 -0.02 0.01 -0.01 4 6 -0.09 -0.06 -0.05 0.01 0.00 0.01 0.02 0.01 0.01 5 6 -0.04 0.02 -0.03 -0.01 0.01 -0.03 0.04 -0.01 0.03 6 1 -0.01 0.01 -0.08 0.03 0.01 0.11 -0.10 -0.01 -0.01 7 1 0.01 0.01 0.08 0.03 -0.01 0.11 0.10 -0.01 0.01 8 1 0.19 0.34 0.10 0.02 0.02 0.00 0.00 -0.02 -0.01 9 1 -0.19 0.34 -0.10 0.02 -0.02 0.00 0.00 -0.02 0.01 10 8 -0.02 0.00 -0.01 0.01 0.00 0.00 -0.04 -0.03 -0.01 11 8 0.02 0.00 0.01 0.01 0.00 0.00 0.04 -0.03 0.01 12 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.08 0.04 -0.03 13 6 0.01 0.06 0.02 0.01 -0.06 0.04 -0.01 -0.02 -0.03 14 1 -0.21 -0.28 0.13 0.27 0.33 -0.18 0.01 0.05 0.01 15 1 0.20 -0.33 0.04 -0.29 0.31 -0.17 0.01 0.08 0.06 16 6 -0.01 0.06 -0.02 0.01 0.06 0.04 0.01 -0.02 0.03 17 1 0.21 -0.29 -0.13 0.27 -0.33 -0.18 -0.01 0.05 -0.01 18 1 -0.20 -0.33 -0.04 -0.28 -0.31 -0.17 -0.01 0.08 -0.06 19 6 0.00 0.02 0.00 0.02 0.00 0.02 0.00 0.14 0.00 20 1 0.00 -0.14 0.00 -0.05 0.00 -0.23 0.00 -0.63 0.00 21 1 0.00 -0.14 0.00 -0.24 0.00 -0.02 0.00 -0.58 0.00 22 1 -0.01 0.01 0.00 -0.06 0.00 0.00 0.25 -0.12 0.06 23 1 0.02 0.01 0.00 -0.06 0.00 0.00 -0.25 -0.12 -0.06 49 50 51 A A A Frequencies -- 1300.1955 1327.6484 1740.7038 Red. masses -- 1.4988 1.6353 8.4057 Frc consts -- 1.4928 1.6983 15.0064 IR Inten -- 25.0182 14.6136 0.0880 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.11 -0.03 -0.06 -0.03 0.00 0.04 0.00 2 6 0.00 0.00 -0.01 -0.01 0.02 0.02 0.00 -0.01 0.00 3 6 -0.03 0.00 -0.02 -0.07 0.05 -0.04 -0.04 0.58 -0.02 4 6 -0.03 0.00 -0.02 0.07 0.05 0.04 -0.04 -0.58 -0.02 5 6 0.05 -0.03 0.11 0.03 -0.06 0.03 0.00 -0.04 0.00 6 1 -0.07 -0.02 -0.32 -0.02 -0.03 -0.13 0.21 0.01 0.11 7 1 -0.07 0.02 -0.32 0.02 -0.03 0.13 0.21 -0.01 0.11 8 1 -0.08 -0.06 -0.01 -0.13 -0.23 -0.07 0.26 -0.15 0.13 9 1 -0.08 0.06 -0.01 0.13 -0.23 0.07 0.26 0.15 0.13 10 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 -0.01 0.01 0.02 -0.02 0.00 0.01 0.00 13 6 0.00 0.08 0.02 0.00 0.09 0.08 0.00 0.01 0.00 14 1 0.14 -0.12 -0.40 -0.02 -0.36 -0.25 0.00 -0.01 -0.01 15 1 -0.18 -0.09 -0.32 0.00 -0.36 -0.23 0.00 -0.01 -0.01 16 6 0.00 -0.08 0.02 0.00 0.09 -0.08 0.00 -0.01 0.00 17 1 0.14 0.12 -0.39 0.02 -0.36 0.25 0.00 0.01 -0.01 18 1 -0.18 0.09 -0.32 0.00 -0.36 0.23 0.00 0.01 -0.01 19 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 1 -0.01 0.00 -0.03 0.00 -0.04 0.00 0.00 0.00 0.00 21 1 -0.03 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 22 1 0.14 0.02 -0.02 0.00 -0.07 0.03 0.00 -0.01 0.00 23 1 0.14 -0.02 -0.02 0.00 -0.07 -0.03 0.00 0.01 0.00 52 53 54 A A A Frequencies -- 2655.8820 2665.7130 2687.6847 Red. masses -- 1.0905 1.0812 1.0920 Frc consts -- 4.5319 4.5268 4.6478 IR Inten -- 20.0626 0.1378 85.0929 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 14 1 -0.01 0.01 -0.01 -0.42 0.19 -0.24 0.42 -0.20 0.24 15 1 0.00 0.00 0.00 -0.35 -0.18 0.27 0.34 0.18 -0.27 16 6 0.00 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 17 1 -0.01 -0.01 -0.01 0.42 0.19 0.24 0.42 0.20 0.24 18 1 0.00 0.00 0.00 0.35 -0.18 -0.27 0.34 -0.18 -0.27 19 6 -0.05 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.51 0.00 -0.11 0.00 0.00 0.00 0.07 0.00 -0.02 21 1 0.10 0.00 -0.84 0.00 0.00 0.00 0.00 0.00 0.01 22 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 23 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 55 56 57 A A A Frequencies -- 2693.1847 2699.5023 2701.9200 Red. masses -- 1.0671 1.0562 1.0534 Frc consts -- 4.5603 4.5349 4.5308 IR Inten -- 17.4610 54.6178 36.3662 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 0.01 0.00 2 6 0.00 0.03 -0.05 0.00 -0.01 0.04 0.00 -0.01 0.03 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 1 0.00 0.05 0.00 0.00 0.06 0.00 0.00 0.08 0.00 7 1 0.00 0.05 0.00 0.00 -0.06 0.00 0.00 -0.08 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.02 0.04 0.00 0.01 0.04 0.00 0.01 0.03 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 15 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 -0.01 0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 18 1 0.01 0.00 0.00 0.01 0.00 -0.01 -0.03 0.01 0.02 19 6 0.00 0.00 0.00 0.03 0.00 0.01 -0.04 0.00 -0.01 20 1 0.00 0.00 0.00 -0.51 0.00 0.14 0.64 0.00 -0.18 21 1 0.00 0.00 0.00 0.06 0.00 -0.34 -0.07 0.00 0.40 22 1 0.01 -0.28 -0.64 0.01 -0.22 -0.50 0.01 -0.18 -0.40 23 1 -0.01 -0.28 0.65 0.01 0.22 -0.49 0.01 0.17 -0.39 58 59 60 A A A Frequencies -- 2717.1552 2718.5968 2745.7152 Red. masses -- 1.0676 1.0683 1.0518 Frc consts -- 4.6438 4.6518 4.6721 IR Inten -- 95.0626 2.9373 28.1267 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 0.00 -0.01 6 1 0.02 0.70 0.01 0.02 0.69 0.01 0.00 -0.05 0.00 7 1 -0.02 0.70 -0.01 0.02 -0.69 0.01 0.00 -0.05 0.00 8 1 0.03 -0.02 0.01 -0.05 0.04 -0.02 0.00 0.00 0.00 9 1 -0.03 -0.02 -0.01 -0.05 -0.04 -0.02 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 13 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.03 -0.03 14 1 0.03 -0.01 0.01 0.04 -0.02 0.02 0.40 -0.17 0.20 15 1 -0.03 -0.01 0.02 -0.04 -0.02 0.03 -0.40 -0.18 0.28 16 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.03 0.03 17 1 -0.03 -0.01 -0.01 0.04 0.02 0.02 -0.40 -0.16 -0.20 18 1 0.03 -0.01 -0.02 -0.04 0.02 0.03 0.40 -0.18 -0.27 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.03 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 1 0.00 0.02 0.05 0.00 0.04 0.09 0.00 0.00 0.00 23 1 0.00 0.02 -0.05 0.00 -0.04 0.09 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2746.1061 2764.8997 2777.5554 Red. masses -- 1.0451 1.0716 1.0845 Frc consts -- 4.6433 4.8268 4.9295 IR Inten -- 41.9176 96.0556 89.2491 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 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 0.04 0.04 0.02 -0.04 -0.04 -0.02 4 6 0.00 0.00 0.00 -0.04 0.04 -0.02 -0.04 0.04 -0.02 5 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 6 1 0.00 0.07 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 7 1 0.00 -0.07 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 8 1 -0.03 0.02 -0.01 0.50 -0.42 0.25 0.50 -0.42 0.25 9 1 -0.03 -0.02 -0.01 -0.51 -0.42 -0.25 0.50 0.42 0.25 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.39 0.16 -0.19 0.00 0.00 0.00 -0.02 0.01 -0.01 15 1 0.40 0.18 -0.28 0.00 0.00 0.00 0.02 0.01 -0.01 16 6 0.00 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.40 -0.16 -0.20 0.00 0.00 0.00 -0.02 -0.01 -0.01 18 1 0.41 -0.18 -0.28 0.00 0.00 0.00 0.02 -0.01 -0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 21 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 23 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 ------------------- - 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 904.689211523.138691667.70317 X 0.99996 -0.00001 0.00872 Y 0.00001 1.00000 -0.00003 Z -0.00872 0.00003 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09574 0.05687 0.05194 Rotational constants (GHZ): 1.99487 1.18488 1.08217 Zero-point vibrational energy 484665.5 (Joules/Mol) 115.83783 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 149.57 224.49 325.75 331.87 478.69 (Kelvin) 502.74 534.85 657.77 768.97 820.79 895.28 994.28 1077.45 1141.92 1189.66 1287.75 1305.33 1329.81 1374.73 1388.80 1394.50 1427.21 1431.13 1490.18 1509.21 1519.84 1546.92 1561.50 1568.23 1572.94 1606.85 1626.20 1634.85 1647.86 1671.44 1719.09 1741.74 1745.32 1752.86 1770.83 1785.95 1816.82 1821.12 1847.18 1852.75 1856.56 1863.83 1868.25 1870.69 1910.19 2504.48 3821.22 3835.36 3866.97 3874.89 3883.98 3887.46 3909.38 3911.45 3950.47 3951.03 3978.07 3996.28 Zero-point correction= 0.184599 (Hartree/Particle) Thermal correction to Energy= 0.192918 Thermal correction to Enthalpy= 0.193862 Thermal correction to Gibbs Free Energy= 0.151647 Sum of electronic and zero-point Energies= 0.070928 Sum of electronic and thermal Energies= 0.079246 Sum of electronic and thermal Enthalpies= 0.080190 Sum of electronic and thermal Free Energies= 0.037975 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.058 35.040 88.849 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.220 Vibrational 119.280 29.078 18.661 Vibration 1 0.605 1.946 3.379 Vibration 2 0.620 1.896 2.597 Vibration 3 0.650 1.801 1.907 Vibration 4 0.652 1.794 1.874 Vibration 5 0.715 1.610 1.247 Vibration 6 0.727 1.576 1.169 Vibration 7 0.743 1.530 1.073 Vibration 8 0.815 1.345 0.774 Vibration 9 0.889 1.174 0.577 Vibration 10 0.927 1.095 0.503 Q Log10(Q) Ln(Q) Total Bot 0.176791D-69 -69.752539 -160.611157 Total V=0 0.143574D+16 15.157076 34.900457 Vib (Bot) 0.441933D-83 -83.354644 -191.931160 Vib (Bot) 1 0.197259D+01 0.295036 0.679346 Vib (Bot) 2 0.129725D+01 0.113022 0.260243 Vib (Bot) 3 0.871279D+00 -0.059843 -0.137793 Vib (Bot) 4 0.853631D+00 -0.068730 -0.158256 Vib (Bot) 5 0.560661D+00 -0.251300 -0.578639 Vib (Bot) 6 0.528206D+00 -0.277197 -0.638270 Vib (Bot) 7 0.489169D+00 -0.310541 -0.715048 Vib (Bot) 8 0.372911D+00 -0.428395 -0.986417 Vib (Bot) 9 0.297990D+00 -0.525798 -1.210694 Vib (Bot) 10 0.269653D+00 -0.569194 -1.310619 Vib (V=0) 0.358898D+02 1.554972 3.580454 Vib (V=0) 1 0.253497D+01 0.403973 0.930182 Vib (V=0) 2 0.189027D+01 0.276523 0.636719 Vib (V=0) 3 0.150455D+01 0.177408 0.408496 Vib (V=0) 4 0.148929D+01 0.172978 0.398297 Vib (V=0) 5 0.125123D+01 0.097336 0.224124 Vib (V=0) 6 0.122732D+01 0.088959 0.204837 Vib (V=0) 7 0.119949D+01 0.078997 0.181896 Vib (V=0) 8 0.112375D+01 0.050669 0.116670 Vib (V=0) 9 0.108206D+01 0.034253 0.078870 Vib (V=0) 10 0.106808D+01 0.028603 0.065861 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.542657D+06 5.734525 13.204232 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010074 0.000021146 0.000019255 2 6 -0.000028582 -0.000014164 0.000001867 3 6 -0.000008890 -0.000009157 0.000012542 4 6 0.000009103 0.000010601 -0.000010695 5 6 -0.000016473 -0.000013162 0.000002149 6 1 0.000001971 0.000003089 -0.000006548 7 1 -0.000001776 -0.000001419 0.000000725 8 1 -0.000002095 0.000001505 0.000009355 9 1 0.000000699 0.000000917 0.000001283 10 8 0.000015607 0.000025352 0.000011857 11 8 -0.000022410 0.000037597 -0.000001500 12 6 0.000016380 -0.000002811 0.000011241 13 6 0.000011884 -0.000005078 -0.000020250 14 1 -0.000001032 -0.000000833 0.000007034 15 1 0.000003533 -0.000004531 0.000007218 16 6 0.000028051 -0.000002764 0.000003379 17 1 -0.000001580 0.000008499 -0.000007666 18 1 -0.000003212 0.000000794 -0.000004147 19 6 -0.000013097 -0.000050220 -0.000050842 20 1 0.000002239 -0.000009992 0.000011566 21 1 0.000015217 0.000019471 0.000007535 22 1 -0.000001008 -0.000009981 -0.000000962 23 1 0.000005548 -0.000004857 -0.000004397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050842 RMS 0.000014530 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027284 RMS 0.000006353 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00304 0.00343 0.00345 0.01023 0.01400 Eigenvalues --- 0.01802 0.02106 0.02271 0.02288 0.03035 Eigenvalues --- 0.03080 0.03178 0.03335 0.03682 0.03890 Eigenvalues --- 0.04049 0.04118 0.04838 0.05031 0.05661 Eigenvalues --- 0.05791 0.06188 0.06268 0.06547 0.06943 Eigenvalues --- 0.07119 0.07349 0.07768 0.07934 0.08605 Eigenvalues --- 0.09081 0.09305 0.09598 0.09655 0.10126 Eigenvalues --- 0.14224 0.16040 0.18333 0.22463 0.23195 Eigenvalues --- 0.23603 0.24379 0.25007 0.25119 0.25240 Eigenvalues --- 0.25360 0.25401 0.25567 0.25906 0.26704 Eigenvalues --- 0.27437 0.28126 0.29568 0.29836 0.30204 Eigenvalues --- 0.30690 0.31717 0.33278 0.33301 0.34924 Eigenvalues --- 0.41822 0.46292 0.64361 Angle between quadratic step and forces= 70.86 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019162 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93612 0.00002 0.00000 0.00007 0.00007 2.93619 R2 2.86817 0.00000 0.00000 -0.00003 -0.00003 2.86813 R3 2.09221 0.00000 0.00000 -0.00002 -0.00002 2.09218 R4 2.93032 0.00002 0.00000 0.00010 0.00010 2.93041 R5 2.72835 0.00002 0.00000 0.00006 0.00006 2.72841 R6 2.94331 0.00000 0.00000 -0.00003 -0.00003 2.94328 R7 2.09160 -0.00001 0.00000 -0.00005 -0.00005 2.09154 R8 2.53607 0.00001 0.00000 0.00002 0.00002 2.53609 R9 2.86810 0.00001 0.00000 0.00003 0.00003 2.86813 R10 2.03746 0.00000 0.00000 -0.00001 -0.00001 2.03745 R11 2.03741 0.00001 0.00000 0.00004 0.00004 2.03745 R12 2.09220 0.00000 0.00000 -0.00001 -0.00001 2.09218 R13 2.93622 0.00000 0.00000 -0.00003 -0.00003 2.93619 R14 2.93035 0.00002 0.00000 0.00006 0.00006 2.93041 R15 2.71837 0.00003 0.00000 0.00017 0.00017 2.71853 R16 2.72842 0.00000 0.00000 -0.00001 -0.00001 2.72841 R17 2.71865 -0.00002 0.00000 -0.00012 -0.00012 2.71853 R18 2.09150 0.00001 0.00000 0.00005 0.00005 2.09154 R19 2.08780 -0.00001 0.00000 -0.00005 -0.00005 2.08775 R20 2.08547 0.00001 0.00000 0.00004 0.00004 2.08550 R21 2.91801 0.00001 0.00000 0.00002 0.00002 2.91803 R22 2.08770 0.00001 0.00000 0.00004 0.00004 2.08775 R23 2.08554 0.00000 0.00000 -0.00004 -0.00004 2.08550 R24 2.07765 -0.00001 0.00000 -0.00006 -0.00006 2.07759 R25 2.07692 0.00001 0.00000 0.00006 0.00006 2.07698 A1 1.84534 0.00000 0.00000 0.00007 0.00007 1.84541 A2 1.92791 0.00000 0.00000 0.00000 0.00000 1.92791 A3 1.90753 0.00000 0.00000 -0.00011 -0.00011 1.90742 A4 1.97471 0.00000 0.00000 0.00001 0.00001 1.97472 A5 1.87389 0.00000 0.00000 0.00000 0.00000 1.87389 A6 1.93125 0.00000 0.00000 0.00002 0.00002 1.93128 A7 1.95104 0.00000 0.00000 -0.00019 -0.00019 1.95086 A8 1.91453 0.00000 0.00000 0.00000 0.00000 1.91452 A9 1.95092 0.00000 0.00000 0.00007 0.00007 1.95099 A10 1.83634 0.00000 0.00000 0.00005 0.00005 1.83639 A11 1.81446 0.00000 0.00000 0.00006 0.00006 1.81452 A12 1.99174 0.00000 0.00000 0.00000 0.00000 1.99173 A13 1.99984 0.00000 0.00000 -0.00003 -0.00003 1.99982 A14 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A15 2.08001 0.00000 0.00000 0.00003 0.00003 2.08004 A16 1.99977 0.00000 0.00000 0.00004 0.00004 1.99982 A17 2.08001 0.00000 0.00000 0.00002 0.00002 2.08004 A18 2.20329 0.00000 0.00000 -0.00007 -0.00007 2.20322 A19 1.97464 0.00000 0.00000 0.00008 0.00008 1.97472 A20 1.84549 0.00000 0.00000 -0.00007 -0.00007 1.84541 A21 1.87392 0.00000 0.00000 -0.00003 -0.00003 1.87389 A22 1.92792 0.00000 0.00000 -0.00001 -0.00001 1.92791 A23 1.93134 0.00000 0.00000 -0.00006 -0.00006 1.93128 A24 1.90732 0.00000 0.00000 0.00010 0.00010 1.90742 A25 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A26 1.91056 0.00002 0.00000 0.00010 0.00010 1.91066 A27 1.91449 0.00000 0.00000 0.00003 0.00003 1.91452 A28 1.83647 -0.00001 0.00000 -0.00008 -0.00008 1.83639 A29 1.99165 0.00000 0.00000 0.00009 0.00009 1.99173 A30 1.95064 0.00001 0.00000 0.00021 0.00021 1.95086 A31 1.95110 -0.00001 0.00000 -0.00011 -0.00011 1.95099 A32 1.81466 0.00000 0.00000 -0.00014 -0.00014 1.81452 A33 1.90692 0.00000 0.00000 0.00002 0.00002 1.90694 A34 1.91168 0.00000 0.00000 -0.00008 -0.00008 1.91160 A35 1.91980 0.00000 0.00000 0.00001 0.00001 1.91981 A36 1.85898 0.00000 0.00000 0.00003 0.00003 1.85901 A37 1.93614 0.00000 0.00000 0.00004 0.00004 1.93618 A38 1.92927 0.00000 0.00000 -0.00002 -0.00002 1.92925 A39 1.91983 0.00000 0.00000 -0.00002 -0.00002 1.91981 A40 1.90703 0.00000 0.00000 -0.00009 -0.00009 1.90694 A41 1.91158 0.00000 0.00000 0.00002 0.00002 1.91160 A42 1.93615 0.00000 0.00000 0.00003 0.00003 1.93618 A43 1.92921 0.00000 0.00000 0.00004 0.00004 1.92925 A44 1.85900 0.00000 0.00000 0.00001 0.00001 1.85901 A45 1.87065 -0.00002 0.00000 -0.00007 -0.00007 1.87058 A46 1.87343 0.00001 0.00000 0.00010 0.00010 1.87353 A47 1.91227 -0.00002 0.00000 -0.00032 -0.00032 1.91196 A48 1.87363 0.00000 0.00000 -0.00010 -0.00010 1.87353 A49 1.91172 0.00002 0.00000 0.00024 0.00024 1.91196 A50 2.01644 0.00001 0.00000 0.00014 0.00014 2.01658 D1 -3.00684 0.00000 0.00000 0.00031 0.00031 -3.00653 D2 -0.97683 0.00000 0.00000 0.00026 0.00026 -0.97657 D3 1.25051 0.00000 0.00000 0.00031 0.00031 1.25082 D4 1.13404 0.00000 0.00000 0.00025 0.00025 1.13429 D5 -3.11913 0.00000 0.00000 0.00020 0.00020 -3.11893 D6 -0.89179 0.00000 0.00000 0.00025 0.00025 -0.89154 D7 -0.99472 0.00000 0.00000 0.00029 0.00029 -0.99443 D8 1.03529 0.00000 0.00000 0.00024 0.00024 1.03553 D9 -3.02055 0.00000 0.00000 0.00029 0.00029 -3.02026 D10 1.03120 0.00000 0.00000 -0.00012 -0.00012 1.03109 D11 -2.12559 0.00000 0.00000 -0.00008 -0.00008 -2.12567 D12 -3.13978 0.00000 0.00000 -0.00006 -0.00006 -3.13984 D13 -0.01339 0.00000 0.00000 -0.00002 -0.00002 -0.01341 D14 -1.00382 0.00000 0.00000 -0.00002 -0.00002 -1.00385 D15 2.12256 0.00000 0.00000 0.00002 0.00002 2.12258 D16 -1.03865 0.00000 0.00000 -0.00011 -0.00011 -1.03876 D17 1.09068 0.00000 0.00000 -0.00014 -0.00014 1.09055 D18 3.12087 0.00000 0.00000 -0.00016 -0.00016 3.12071 D19 0.95508 0.00000 0.00000 -0.00008 -0.00008 0.95500 D20 3.08441 0.00000 0.00000 -0.00011 -0.00011 3.08430 D21 -1.16859 0.00000 0.00000 -0.00014 -0.00014 -1.16872 D22 3.11778 0.00000 0.00000 -0.00005 -0.00005 3.11773 D23 -1.03607 0.00000 0.00000 -0.00008 -0.00008 -1.03615 D24 0.99412 0.00000 0.00000 -0.00010 -0.00010 0.99401 D25 1.88003 0.00000 0.00000 0.00054 0.00054 1.88057 D26 -0.19691 0.00000 0.00000 0.00061 0.00061 -0.19630 D27 -2.29589 0.00000 0.00000 0.00056 0.00056 -2.29532 D28 0.00031 0.00000 0.00000 -0.00031 -0.00031 0.00000 D29 -2.10046 0.00000 0.00000 -0.00054 -0.00054 -2.10100 D30 2.20483 0.00000 0.00000 -0.00037 -0.00037 2.20446 D31 2.10150 0.00000 0.00000 -0.00050 -0.00050 2.10100 D32 0.00073 0.00000 0.00000 -0.00073 -0.00073 0.00000 D33 -1.97717 0.00000 0.00000 -0.00056 -0.00056 -1.97773 D34 -2.20406 0.00000 0.00000 -0.00040 -0.00040 -2.20446 D35 1.97835 0.00000 0.00000 -0.00062 -0.00062 1.97773 D36 0.00045 0.00000 0.00000 -0.00045 -0.00045 0.00000 D37 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D38 -3.12518 0.00000 0.00000 0.00000 0.00000 -3.12518 D39 3.12518 0.00000 0.00000 0.00000 0.00000 3.12518 D40 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D41 3.13989 0.00000 0.00000 -0.00005 -0.00005 3.13984 D42 -1.03102 0.00000 0.00000 -0.00007 -0.00007 -1.03109 D43 1.00385 0.00000 0.00000 -0.00001 -0.00001 1.00385 D44 0.01342 0.00000 0.00000 -0.00001 -0.00001 0.01341 D45 2.12570 0.00000 0.00000 -0.00003 -0.00003 2.12567 D46 -2.12262 0.00000 0.00000 0.00004 0.00004 -2.12258 D47 0.97634 0.00000 0.00000 0.00023 0.00023 0.97657 D48 3.00625 0.00000 0.00000 0.00028 0.00028 3.00653 D49 -1.25099 0.00000 0.00000 0.00017 0.00017 -1.25082 D50 3.11866 0.00000 0.00000 0.00027 0.00027 3.11893 D51 -1.13461 0.00000 0.00000 0.00032 0.00032 -1.13429 D52 0.89133 0.00000 0.00000 0.00021 0.00021 0.89154 D53 -1.03578 0.00000 0.00000 0.00025 0.00025 -1.03553 D54 0.99413 0.00000 0.00000 0.00030 0.00030 0.99443 D55 3.02007 0.00000 0.00000 0.00019 0.00019 3.02026 D56 -3.08415 0.00000 0.00000 -0.00015 -0.00015 -3.08430 D57 1.16887 0.00000 0.00000 -0.00015 -0.00015 1.16872 D58 -0.95491 0.00000 0.00000 -0.00008 -0.00008 -0.95500 D59 1.03634 0.00000 0.00000 -0.00019 -0.00019 1.03615 D60 -0.99383 0.00000 0.00000 -0.00019 -0.00019 -0.99401 D61 -3.11761 0.00000 0.00000 -0.00012 -0.00012 -3.11773 D62 -1.09034 0.00000 0.00000 -0.00020 -0.00020 -1.09055 D63 -3.12051 0.00000 0.00000 -0.00020 -0.00020 -3.12071 D64 1.03889 0.00000 0.00000 -0.00013 -0.00013 1.03876 D65 0.32290 0.00000 0.00000 -0.00027 -0.00027 0.32263 D66 2.33105 -0.00001 0.00000 -0.00037 -0.00037 2.33068 D67 -1.75004 -0.00001 0.00000 -0.00034 -0.00034 -1.75037 D68 0.19568 0.00000 0.00000 0.00062 0.00062 0.19630 D69 -1.88109 0.00000 0.00000 0.00051 0.00051 -1.88057 D70 2.29470 0.00000 0.00000 0.00062 0.00062 2.29532 D71 -0.32238 0.00000 0.00000 -0.00025 -0.00025 -0.32263 D72 -2.33040 0.00000 0.00000 -0.00028 -0.00028 -2.33068 D73 1.75092 -0.00002 0.00000 -0.00054 -0.00054 1.75037 D74 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D75 -2.11206 0.00000 0.00000 0.00021 0.00021 -2.11184 D76 2.11302 0.00000 0.00000 0.00015 0.00015 2.11317 D77 2.11168 0.00000 0.00000 0.00016 0.00016 2.11184 D78 -0.00027 0.00000 0.00000 0.00027 0.00027 0.00000 D79 -2.05838 0.00000 0.00000 0.00020 0.00020 -2.05817 D80 -2.11338 0.00000 0.00000 0.00021 0.00021 -2.11317 D81 2.05786 0.00000 0.00000 0.00032 0.00032 2.05817 D82 -0.00026 0.00000 0.00000 0.00026 0.00026 0.00000 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001146 0.001800 YES RMS Displacement 0.000192 0.001200 YES Predicted change in Energy=-3.624263D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5537 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5178 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1071 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5507 -DE/DX = 0.0 ! ! R5 R(2,10) 1.4438 -DE/DX = 0.0 ! ! R6 R(2,12) 1.5575 -DE/DX = 0.0 ! ! R7 R(2,23) 1.1068 -DE/DX = 0.0 ! ! R8 R(3,4) 1.342 -DE/DX = 0.0 ! ! R9 R(3,5) 1.5177 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0782 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0782 -DE/DX = 0.0 ! ! R12 R(5,6) 1.1071 -DE/DX = 0.0 ! ! R13 R(5,12) 1.5538 -DE/DX = 0.0 ! ! R14 R(5,13) 1.5507 -DE/DX = 0.0 ! ! R15 R(10,19) 1.4385 -DE/DX = 0.0 ! ! R16 R(11,12) 1.4438 -DE/DX = 0.0 ! ! R17 R(11,19) 1.4386 -DE/DX = 0.0 ! ! R18 R(12,22) 1.1068 -DE/DX = 0.0 ! ! R19 R(13,14) 1.1048 -DE/DX = 0.0 ! ! R20 R(13,15) 1.1036 -DE/DX = 0.0 ! ! R21 R(13,16) 1.5441 -DE/DX = 0.0 ! ! R22 R(16,17) 1.1048 -DE/DX = 0.0 ! ! R23 R(16,18) 1.1036 -DE/DX = 0.0 ! ! R24 R(19,20) 1.0994 -DE/DX = 0.0 ! ! R25 R(19,21) 1.0991 -DE/DX = 0.0 ! ! A1 A(2,1,4) 105.7303 -DE/DX = 0.0 ! ! A2 A(2,1,7) 110.4612 -DE/DX = 0.0 ! ! A3 A(2,1,16) 109.2934 -DE/DX = 0.0 ! ! A4 A(4,1,7) 113.1426 -DE/DX = 0.0 ! ! A5 A(4,1,16) 107.3659 -DE/DX = 0.0 ! ! A6 A(7,1,16) 110.6526 -DE/DX = 0.0 ! ! A7 A(1,2,10) 111.7865 -DE/DX = 0.0 ! ! A8 A(1,2,12) 109.6943 -DE/DX = 0.0 ! ! A9 A(1,2,23) 111.7796 -DE/DX = 0.0 ! ! A10 A(10,2,12) 105.2143 -DE/DX = 0.0 ! ! A11 A(10,2,23) 103.961 -DE/DX = 0.0 ! ! A12 A(12,2,23) 114.1182 -DE/DX = 0.0 ! ! A13 A(4,3,5) 114.5826 -DE/DX = 0.0 ! ! A14 A(4,3,9) 126.2351 -DE/DX = 0.0 ! ! A15 A(5,3,9) 119.1758 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.5785 -DE/DX = 0.0 ! ! A17 A(1,4,8) 119.1759 -DE/DX = 0.0 ! ! A18 A(3,4,8) 126.2391 -DE/DX = 0.0 ! ! A19 A(3,5,6) 113.1388 -DE/DX = 0.0 ! ! A20 A(3,5,12) 105.7387 -DE/DX = 0.0 ! ! A21 A(3,5,13) 107.3674 -DE/DX = 0.0 ! ! A22 A(6,5,12) 110.4617 -DE/DX = 0.0 ! ! A23 A(6,5,13) 110.6576 -DE/DX = 0.0 ! ! A24 A(12,5,13) 109.2813 -DE/DX = 0.0 ! ! A25 A(2,10,19) 109.4726 -DE/DX = 0.0 ! ! A26 A(12,11,19) 109.467 -DE/DX = 0.0 ! ! A27 A(2,12,5) 109.6922 -DE/DX = 0.0 ! ! A28 A(2,12,11) 105.2218 -DE/DX = 0.0 ! ! A29 A(2,12,22) 114.113 -DE/DX = 0.0 ! ! A30 A(5,12,11) 111.7636 -DE/DX = 0.0 ! ! A31 A(5,12,22) 111.7899 -DE/DX = 0.0 ! ! A32 A(11,12,22) 103.9724 -DE/DX = 0.0 ! ! A33 A(5,13,14) 109.2586 -DE/DX = 0.0 ! ! A34 A(5,13,15) 109.5314 -DE/DX = 0.0 ! ! A35 A(5,13,16) 109.9962 -DE/DX = 0.0 ! ! A36 A(14,13,15) 106.5119 -DE/DX = 0.0 ! ! A37 A(14,13,16) 110.9327 -DE/DX = 0.0 ! ! A38 A(15,13,16) 110.5389 -DE/DX = 0.0 ! ! A39 A(1,16,13) 109.9979 -DE/DX = 0.0 ! ! A40 A(1,16,17) 109.2647 -DE/DX = 0.0 ! ! A41 A(1,16,18) 109.5256 -DE/DX = 0.0 ! ! A42 A(13,16,17) 110.933 -DE/DX = 0.0 ! ! A43 A(13,16,18) 110.5353 -DE/DX = 0.0 ! ! A44 A(17,16,18) 106.5129 -DE/DX = 0.0 ! ! A45 A(10,19,11) 107.1806 -DE/DX = 0.0 ! ! A46 A(10,19,20) 107.3395 -DE/DX = 0.0 ! ! A47 A(10,19,21) 109.5652 -DE/DX = 0.0 ! ! A48 A(11,19,20) 107.351 -DE/DX = 0.0 ! ! A49 A(11,19,21) 109.5335 -DE/DX = 0.0 ! ! A50 A(20,19,21) 115.5335 -DE/DX = 0.0 ! ! D1 D(4,1,2,10) -172.2793 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -55.9684 -DE/DX = 0.0 ! ! D3 D(4,1,2,23) 71.6491 -DE/DX = 0.0 ! ! D4 D(7,1,2,10) 64.9759 -DE/DX = 0.0 ! ! D5 D(7,1,2,12) -178.7132 -DE/DX = 0.0 ! ! D6 D(7,1,2,23) -51.0957 -DE/DX = 0.0 ! ! D7 D(16,1,2,10) -56.9935 -DE/DX = 0.0 ! ! D8 D(16,1,2,12) 59.3175 -DE/DX = 0.0 ! ! D9 D(16,1,2,23) -173.065 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 59.0837 -DE/DX = 0.0 ! ! D11 D(2,1,4,8) -121.7876 -DE/DX = 0.0 ! ! D12 D(7,1,4,3) -179.896 -DE/DX = 0.0 ! ! D13 D(7,1,4,8) -0.7673 -DE/DX = 0.0 ! ! D14 D(16,1,4,3) -57.5149 -DE/DX = 0.0 ! ! D15 D(16,1,4,8) 121.6138 -DE/DX = 0.0 ! ! D16 D(2,1,16,13) -59.5103 -DE/DX = 0.0 ! ! D17 D(2,1,16,17) 62.4915 -DE/DX = 0.0 ! ! D18 D(2,1,16,18) 178.8128 -DE/DX = 0.0 ! ! D19 D(4,1,16,13) 54.7218 -DE/DX = 0.0 ! ! D20 D(4,1,16,17) 176.7237 -DE/DX = 0.0 ! ! D21 D(4,1,16,18) -66.955 -DE/DX = 0.0 ! ! D22 D(7,1,16,13) 178.6356 -DE/DX = 0.0 ! ! D23 D(7,1,16,17) -59.3625 -DE/DX = 0.0 ! ! D24 D(7,1,16,18) 56.9588 -DE/DX = 0.0 ! ! D25 D(1,2,10,19) 107.7177 -DE/DX = 0.0 ! ! D26 D(12,2,10,19) -11.2823 -DE/DX = 0.0 ! ! D27 D(23,2,10,19) -131.5448 -DE/DX = 0.0 ! ! D28 D(1,2,12,5) 0.0178 -DE/DX = 0.0 ! ! D29 D(1,2,12,11) -120.3476 -DE/DX = 0.0 ! ! D30 D(1,2,12,22) 126.3273 -DE/DX = 0.0 ! ! D31 D(10,2,12,5) 120.4071 -DE/DX = 0.0 ! ! D32 D(10,2,12,11) 0.0417 -DE/DX = 0.0 ! ! D33 D(10,2,12,22) -113.2834 -DE/DX = 0.0 ! ! D34 D(23,2,12,5) -126.2835 -DE/DX = 0.0 ! ! D35 D(23,2,12,11) 113.3511 -DE/DX = 0.0 ! ! D36 D(23,2,12,22) 0.026 -DE/DX = 0.0 ! ! D37 D(5,3,4,1) -0.0026 -DE/DX = 0.0 ! ! D38 D(5,3,4,8) -179.0594 -DE/DX = 0.0 ! ! D39 D(9,3,4,1) 179.0595 -DE/DX = 0.0 ! ! D40 D(9,3,4,8) 0.0027 -DE/DX = 0.0 ! ! D41 D(4,3,5,6) 179.9027 -DE/DX = 0.0 ! ! D42 D(4,3,5,12) -59.073 -DE/DX = 0.0 ! ! D43 D(4,3,5,13) 57.5166 -DE/DX = 0.0 ! ! D44 D(9,3,5,6) 0.7691 -DE/DX = 0.0 ! ! D45 D(9,3,5,12) 121.7935 -DE/DX = 0.0 ! ! D46 D(9,3,5,13) -121.617 -DE/DX = 0.0 ! ! D47 D(3,5,12,2) 55.9404 -DE/DX = 0.0 ! ! D48 D(3,5,12,11) 172.2457 -DE/DX = 0.0 ! ! D49 D(3,5,12,22) -71.6764 -DE/DX = 0.0 ! ! D50 D(6,5,12,2) 178.6862 -DE/DX = 0.0 ! ! D51 D(6,5,12,11) -65.0085 -DE/DX = 0.0 ! ! D52 D(6,5,12,22) 51.0694 -DE/DX = 0.0 ! ! D53 D(13,5,12,2) -59.3459 -DE/DX = 0.0 ! ! D54 D(13,5,12,11) 56.9594 -DE/DX = 0.0 ! ! D55 D(13,5,12,22) 173.0373 -DE/DX = 0.0 ! ! D56 D(3,5,13,14) -176.7089 -DE/DX = 0.0 ! ! D57 D(3,5,13,15) 66.9713 -DE/DX = 0.0 ! ! D58 D(3,5,13,16) -54.7125 -DE/DX = 0.0 ! ! D59 D(6,5,13,14) 59.3778 -DE/DX = 0.0 ! ! D60 D(6,5,13,15) -56.942 -DE/DX = 0.0 ! ! D61 D(6,5,13,16) -178.6258 -DE/DX = 0.0 ! ! D62 D(12,5,13,14) -62.4722 -DE/DX = 0.0 ! ! D63 D(12,5,13,15) -178.792 -DE/DX = 0.0 ! ! D64 D(12,5,13,16) 59.5242 -DE/DX = 0.0 ! ! D65 D(2,10,19,11) 18.5008 -DE/DX = 0.0 ! ! D66 D(2,10,19,20) 133.5596 -DE/DX = 0.0 ! ! D67 D(2,10,19,21) -100.2696 -DE/DX = 0.0 ! ! D68 D(19,11,12,2) 11.2115 -DE/DX = 0.0 ! ! D69 D(19,11,12,5) -107.7783 -DE/DX = 0.0 ! ! D70 D(19,11,12,22) 131.4768 -DE/DX = 0.0 ! ! D71 D(12,11,19,10) -18.4707 -DE/DX = 0.0 ! ! D72 D(12,11,19,20) -133.5219 -DE/DX = 0.0 ! ! D73 D(12,11,19,21) 100.3202 -DE/DX = 0.0 ! ! D74 D(5,13,16,1) -0.0063 -DE/DX = 0.0 ! ! D75 D(5,13,16,17) -121.012 -DE/DX = 0.0 ! ! D76 D(5,13,16,18) 121.0668 -DE/DX = 0.0 ! ! D77 D(14,13,16,1) 120.9904 -DE/DX = 0.0 ! ! D78 D(14,13,16,17) -0.0153 -DE/DX = 0.0 ! ! D79 D(14,13,16,18) -117.9365 -DE/DX = 0.0 ! ! D80 D(15,13,16,1) -121.0878 -DE/DX = 0.0 ! ! D81 D(15,13,16,17) 117.9064 -DE/DX = 0.0 ! ! 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05022,0.00005084,-0.00000224,0.00000999,-0.00001157,-0.00001522,-0.000 01947,-0.00000753,0.00000101,0.00000998,0.00000096,-0.00000555,0.00000 486,0.00000440|||@ FROM WHENCE IT HAPPENS, THAT THEY WHICH TRUST TO BOOKS, DO AS THEY THAT CAST UP MANY LITTLE SUMMS INTO GREATER, WITHOUT CONSIDERING WETHER THOSE LITTLE SUMMES WERE RIGHTLY CAST UP OR NOT... AND AT LAST FINDING THE ERROUR VISIBLE, AND NOT MISTRUSTING THEIR FIRST GROUNDS, KNOW NOT WHICH WAY TO CLEERE THEMSELVES... BUT SPEND TIME IN FLUTTERING OVER THEIR BOOKES.... AS BIRDS THAT ENTERING BY THE CHIMNEY, AND FINDING THEMSELVES INCLOSED IN A CHAMBER, FLUTTER AT THE FALSE LIGHT OF A GLASSE WINDOW, FOR WANT OF WIT TO CONSIDER WHICH WAY THEY CAME IN.... LEVIATHAN Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 11:25:13 2018.