Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4832. 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 18-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\endo_am1_ optfreq no eigen v5.chk Default route: MaxDisk=10GB ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.70942 -0.73011 1.41344 C -0.75597 -1.32096 -0.00026 C -0.7852 1.21644 -0.06537 C -0.54675 0.77822 1.49796 H -1.66221 -1.01314 1.93464 H 0.12677 -1.24004 1.96882 H -1.56597 0.97061 2.02282 H -0.42665 1.89218 1.56044 C -1.9897 -0.7607 -0.64596 C -2.00911 0.58262 -0.63768 H -0.8456 2.33199 -0.16903 H -0.76676 -2.43892 0.05625 H -2.76948 -1.42637 -1.02183 H -2.82186 1.21376 -1.00923 C 1.34017 0.87882 -1.92962 O 1.84944 -0.25824 -2.56293 C 1.39044 -1.40483 -1.90728 C 0.54702 -1.04231 -0.70578 C 0.51169 0.50281 -0.72222 H 1.04824 -1.42936 0.21961 H 0.9863 0.93826 0.19497 O 1.65484 1.94904 -2.42363 O 1.7537 -2.46941 -2.37953 Add virtual bond connecting atoms C18 and C2 Dist= 2.85D+00. Add virtual bond connecting atoms C19 and C3 Dist= 3.06D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5329 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5194 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1223 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1259 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.501 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.1194 calculate D2E/DX2 analytically ! ! R7 R(2,18) 1.5077 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.641 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.4924 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.122 calculate D2E/DX2 analytically ! ! R11 R(3,19) 1.6195 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.1625 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.1222 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.3435 calculate D2E/DX2 analytically ! ! R15 R(9,13) 1.092 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.0941 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.3976 calculate D2E/DX2 analytically ! ! R18 R(15,19) 1.5118 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.22 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.3983 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.5121 calculate D2E/DX2 analytically ! ! R22 R(17,23) 1.22 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.5456 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.1213 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.1208 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 115.9237 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 107.7762 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 107.6312 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 108.3854 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 110.0382 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 106.6912 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 106.1303 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 109.7955 calculate D2E/DX2 analytically ! ! A9 A(1,2,18) 109.5159 calculate D2E/DX2 analytically ! ! A10 A(9,2,12) 112.7414 calculate D2E/DX2 analytically ! ! A11 A(9,2,18) 116.1078 calculate D2E/DX2 analytically ! ! A12 A(12,2,18) 102.505 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 111.7824 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 111.1829 calculate D2E/DX2 analytically ! ! A15 A(4,3,19) 98.7636 calculate D2E/DX2 analytically ! ! A16 A(10,3,11) 110.0409 calculate D2E/DX2 analytically ! ! A17 A(10,3,19) 108.3043 calculate D2E/DX2 analytically ! ! A18 A(11,3,19) 116.345 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 101.335 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 95.4821 calculate D2E/DX2 analytically ! ! A21 A(3,4,7) 104.9831 calculate D2E/DX2 analytically ! ! A22 A(3,4,8) 78.6681 calculate D2E/DX2 analytically ! ! A23 A(7,4,8) 84.5141 calculate D2E/DX2 analytically ! ! A24 A(2,9,10) 112.4852 calculate D2E/DX2 analytically ! ! A25 A(2,9,13) 120.4963 calculate D2E/DX2 analytically ! ! A26 A(10,9,13) 126.9644 calculate D2E/DX2 analytically ! ! A27 A(3,10,9) 114.5296 calculate D2E/DX2 analytically ! ! A28 A(3,10,14) 119.6345 calculate D2E/DX2 analytically ! ! A29 A(9,10,14) 125.8352 calculate D2E/DX2 analytically ! ! A30 A(16,15,19) 111.0533 calculate D2E/DX2 analytically ! ! A31 A(16,15,22) 115.8619 calculate D2E/DX2 analytically ! ! A32 A(19,15,22) 133.0715 calculate D2E/DX2 analytically ! ! A33 A(15,16,17) 109.5742 calculate D2E/DX2 analytically ! ! A34 A(16,17,18) 111.0443 calculate D2E/DX2 analytically ! ! A35 A(16,17,23) 115.8678 calculate D2E/DX2 analytically ! ! A36 A(18,17,23) 133.0704 calculate D2E/DX2 analytically ! ! A37 A(2,18,17) 144.0533 calculate D2E/DX2 analytically ! ! A38 A(2,18,19) 99.7869 calculate D2E/DX2 analytically ! ! A39 A(2,18,20) 86.3491 calculate D2E/DX2 analytically ! ! A40 A(17,18,19) 104.1211 calculate D2E/DX2 analytically ! ! A41 A(17,18,20) 108.8859 calculate D2E/DX2 analytically ! ! A42 A(19,18,20) 111.3496 calculate D2E/DX2 analytically ! ! A43 A(3,19,15) 130.7819 calculate D2E/DX2 analytically ! ! A44 A(3,19,18) 117.0334 calculate D2E/DX2 analytically ! ! A45 A(3,19,21) 80.56 calculate D2E/DX2 analytically ! ! A46 A(15,19,18) 104.1585 calculate D2E/DX2 analytically ! ! A47 A(15,19,21) 108.9586 calculate D2E/DX2 analytically ! ! A48 A(18,19,21) 111.7171 calculate D2E/DX2 analytically ! ! A49 L(1,4,8,3,-1) 180.0031 calculate D2E/DX2 analytically ! ! A50 L(1,4,8,3,-2) 179.9969 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -63.9022 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 173.9717 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,18) 62.1499 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 57.7068 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -64.4192 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,18) -176.241 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) 172.4389 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,12) 50.3128 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,18) -61.5089 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 10.8786 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 117.3853 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,3) -110.4053 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,7) -3.8986 calculate D2E/DX2 analytically ! ! D14 D(6,1,4,3) 133.2743 calculate D2E/DX2 analytically ! ! D15 D(6,1,4,7) -120.219 calculate D2E/DX2 analytically ! ! D16 D(1,2,9,10) 55.957 calculate D2E/DX2 analytically ! ! D17 D(1,2,9,13) -121.5483 calculate D2E/DX2 analytically ! ! D18 D(12,2,9,10) 176.1877 calculate D2E/DX2 analytically ! ! D19 D(12,2,9,13) -1.3176 calculate D2E/DX2 analytically ! ! D20 D(18,2,9,10) -65.9811 calculate D2E/DX2 analytically ! ! D21 D(18,2,9,13) 116.5136 calculate D2E/DX2 analytically ! ! D22 D(1,2,18,17) 166.4177 calculate D2E/DX2 analytically ! ! D23 D(1,2,18,19) -62.3111 calculate D2E/DX2 analytically ! ! D24 D(1,2,18,20) 48.7387 calculate D2E/DX2 analytically ! ! D25 D(9,2,18,17) -73.4538 calculate D2E/DX2 analytically ! ! D26 D(9,2,18,19) 57.8174 calculate D2E/DX2 analytically ! ! D27 D(9,2,18,20) 168.8672 calculate D2E/DX2 analytically ! ! D28 D(12,2,18,17) 49.8891 calculate D2E/DX2 analytically ! ! D29 D(12,2,18,19) -178.8398 calculate D2E/DX2 analytically ! ! D30 D(12,2,18,20) -67.79 calculate D2E/DX2 analytically ! ! D31 D(10,3,4,1) 48.4695 calculate D2E/DX2 analytically ! ! D32 D(10,3,4,7) -50.4191 calculate D2E/DX2 analytically ! ! D33 D(10,3,4,8) -131.5274 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,1) 171.8808 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,7) 72.9922 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,8) -8.1161 calculate D2E/DX2 analytically ! ! D37 D(19,3,4,1) -65.3472 calculate D2E/DX2 analytically ! ! D38 D(19,3,4,7) -164.2358 calculate D2E/DX2 analytically ! ! D39 D(19,3,4,8) 114.6559 calculate D2E/DX2 analytically ! ! D40 D(4,3,10,9) -60.3986 calculate D2E/DX2 analytically ! ! D41 D(4,3,10,14) 119.8755 calculate D2E/DX2 analytically ! ! D42 D(11,3,10,9) 175.5468 calculate D2E/DX2 analytically ! ! D43 D(11,3,10,14) -4.1791 calculate D2E/DX2 analytically ! ! D44 D(19,3,10,9) 47.3603 calculate D2E/DX2 analytically ! ! D45 D(19,3,10,14) -132.3656 calculate D2E/DX2 analytically ! ! D46 D(4,3,19,15) -150.002 calculate D2E/DX2 analytically ! ! D47 D(4,3,19,18) 66.5974 calculate D2E/DX2 analytically ! ! D48 D(4,3,19,21) -43.0527 calculate D2E/DX2 analytically ! ! D49 D(10,3,19,15) 93.4804 calculate D2E/DX2 analytically ! ! D50 D(10,3,19,18) -49.9202 calculate D2E/DX2 analytically ! ! D51 D(10,3,19,21) -159.5703 calculate D2E/DX2 analytically ! ! D52 D(11,3,19,15) -31.0334 calculate D2E/DX2 analytically ! ! D53 D(11,3,19,18) -174.434 calculate D2E/DX2 analytically ! ! D54 D(11,3,19,21) 75.9159 calculate D2E/DX2 analytically ! ! D55 D(2,9,10,3) 3.1602 calculate D2E/DX2 analytically ! ! D56 D(2,9,10,14) -177.1337 calculate D2E/DX2 analytically ! ! D57 D(13,9,10,3) -179.5302 calculate D2E/DX2 analytically ! ! D58 D(13,9,10,14) 0.1759 calculate D2E/DX2 analytically ! ! D59 D(19,15,16,17) 2.1998 calculate D2E/DX2 analytically ! ! D60 D(22,15,16,17) -178.9522 calculate D2E/DX2 analytically ! ! D61 D(16,15,19,3) -148.0276 calculate D2E/DX2 analytically ! ! D62 D(16,15,19,18) -1.2379 calculate D2E/DX2 analytically ! ! D63 D(16,15,19,21) 118.1135 calculate D2E/DX2 analytically ! ! D64 D(22,15,19,3) 33.3915 calculate D2E/DX2 analytically ! ! D65 D(22,15,19,18) -179.8188 calculate D2E/DX2 analytically ! ! D66 D(22,15,19,21) -60.4674 calculate D2E/DX2 analytically ! ! D67 D(15,16,17,18) -2.2745 calculate D2E/DX2 analytically ! ! D68 D(15,16,17,23) 179.0465 calculate D2E/DX2 analytically ! ! D69 D(16,17,18,2) 131.6275 calculate D2E/DX2 analytically ! ! D70 D(16,17,18,19) 1.4222 calculate D2E/DX2 analytically ! ! D71 D(16,17,18,20) -117.4479 calculate D2E/DX2 analytically ! ! D72 D(23,17,18,2) -49.9996 calculate D2E/DX2 analytically ! ! D73 D(23,17,18,19) 179.7951 calculate D2E/DX2 analytically ! ! D74 D(23,17,18,20) 60.925 calculate D2E/DX2 analytically ! ! D75 D(2,18,19,3) -0.7929 calculate D2E/DX2 analytically ! ! D76 D(2,18,19,15) -153.0439 calculate D2E/DX2 analytically ! ! D77 D(2,18,19,21) 89.4954 calculate D2E/DX2 analytically ! ! D78 D(17,18,19,3) 152.1447 calculate D2E/DX2 analytically ! ! D79 D(17,18,19,15) -0.1062 calculate D2E/DX2 analytically ! ! D80 D(17,18,19,21) -117.5669 calculate D2E/DX2 analytically ! ! D81 D(20,18,19,3) -90.681 calculate D2E/DX2 analytically ! ! D82 D(20,18,19,15) 117.068 calculate D2E/DX2 analytically ! ! D83 D(20,18,19,21) -0.3927 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709424 -0.730109 1.413443 2 6 0 -0.755972 -1.320960 -0.000265 3 6 0 -0.785198 1.216441 -0.065375 4 6 0 -0.546746 0.778222 1.497957 5 1 0 -1.662211 -1.013138 1.934636 6 1 0 0.126767 -1.240045 1.968819 7 1 0 -1.565974 0.970613 2.022815 8 1 0 -0.426651 1.892181 1.560445 9 6 0 -1.989698 -0.760702 -0.645963 10 6 0 -2.009114 0.582616 -0.637679 11 1 0 -0.845601 2.331990 -0.169029 12 1 0 -0.766755 -2.438919 0.056252 13 1 0 -2.769480 -1.426373 -1.021828 14 1 0 -2.821859 1.213758 -1.009231 15 6 0 1.340166 0.878815 -1.929618 16 8 0 1.849444 -0.258244 -2.562932 17 6 0 1.390435 -1.404829 -1.907282 18 6 0 0.547023 -1.042306 -0.705781 19 6 0 0.511694 0.502810 -0.722223 20 1 0 1.048237 -1.429357 0.219614 21 1 0 0.986303 0.938265 0.194969 22 8 0 1.654841 1.949041 -2.423634 23 8 0 1.753699 -2.469409 -2.379530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532919 0.000000 3 C 2.445752 2.538404 0.000000 4 C 1.519431 2.587472 1.641006 0.000000 5 H 1.122298 2.158672 3.120932 2.154976 0.000000 6 H 1.125918 2.159413 3.317220 2.179158 1.803635 7 H 1.999367 3.162319 2.242895 1.162461 1.988040 8 H 2.641586 3.587275 1.796794 1.122156 3.179231 9 C 2.425117 1.500964 2.386838 3.007789 2.613516 10 C 2.760352 2.366487 1.492392 2.595712 3.046896 11 H 3.449524 3.657945 1.121982 2.298337 4.035113 12 H 2.182954 1.119439 3.657430 3.532268 2.522503 13 H 3.264837 2.260291 3.440442 4.018719 3.183942 14 H 3.756375 3.422090 2.244740 3.413477 3.869135 15 C 4.238574 3.599334 2.847203 3.913927 5.246543 16 O 4.752054 3.805893 3.918396 4.827712 5.755841 17 C 3.986461 2.872423 3.872604 4.484868 4.922643 18 C 2.483392 1.507712 2.699421 3.060574 3.442872 19 C 2.751779 2.335452 1.619459 2.474944 3.752714 20 H 2.236860 1.820787 3.231555 3.008577 3.234357 21 H 2.672759 2.859674 1.812010 2.018324 3.721431 22 O 5.243162 4.730501 3.471582 4.647222 6.226705 23 O 4.845490 3.643938 5.038532 5.556443 5.692205 6 7 8 9 10 6 H 0.000000 7 H 2.784833 0.000000 8 H 3.206849 1.536597 0.000000 9 C 3.397981 3.209264 3.788026 0.000000 10 C 3.831176 2.724911 3.008471 1.343484 0.000000 11 H 4.274965 2.678892 1.833039 3.331842 2.152604 12 H 2.427673 4.016345 4.597467 2.192055 3.339861 13 H 4.167365 4.057563 4.813500 1.091994 2.182147 14 H 4.856370 3.290847 3.577781 2.173235 1.094050 15 C 4.599969 4.906710 4.040926 3.927312 3.602015 16 O 4.946546 5.848439 5.177564 4.320444 4.393417 17 C 4.080217 5.461570 5.118321 3.664850 4.137483 18 C 2.714627 3.995226 3.833410 2.553004 3.029661 19 C 3.229151 3.474303 2.832210 2.803433 2.523487 20 H 1.986118 3.980639 3.873724 3.228834 3.759039 21 H 2.937751 3.139457 2.184244 3.528490 3.129267 22 O 5.639053 5.576905 4.495411 4.877036 4.298990 23 O 4.802747 6.498817 6.269034 4.465193 5.148559 11 12 13 14 15 11 H 0.000000 12 H 4.776876 0.000000 13 H 4.307420 2.489661 0.000000 14 H 2.421152 4.324437 2.640680 0.000000 15 C 3.160533 4.403426 4.798663 4.275716 0.000000 16 O 4.438846 4.296506 5.007393 5.138272 1.397624 17 C 4.688838 3.094880 4.253162 5.040528 2.284307 18 C 3.689631 2.063307 3.353593 4.065867 2.411962 19 C 2.343966 3.300640 3.818064 3.420584 1.511803 20 H 4.229113 2.083291 4.014492 4.844972 3.167345 21 H 2.330416 3.807602 4.601958 4.003510 2.154674 22 O 3.388525 5.591793 5.738736 4.752054 1.220022 23 O 5.890340 3.505232 4.836365 6.031514 3.403533 16 17 18 19 20 16 O 0.000000 17 C 1.398293 0.000000 18 C 2.400013 1.512076 0.000000 19 C 2.399372 2.411564 1.545607 0.000000 20 H 3.123459 2.154388 1.121329 2.215446 0.000000 21 H 3.127724 3.173779 2.219680 1.120766 2.368560 22 O 2.220220 3.403671 3.623042 2.508618 4.332239 23 O 2.220823 1.219962 2.508809 3.622613 2.887028 21 22 23 21 H 0.000000 22 O 2.885427 0.000000 23 O 4.339260 4.419776 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.089342 -0.873628 -0.935804 2 6 0 1.055415 -1.315331 0.106182 3 6 0 1.358375 1.204851 0.125946 4 6 0 2.229360 0.625696 -1.138516 5 1 0 3.086582 -1.283332 -0.624025 6 1 0 1.825490 -1.371731 -1.910466 7 1 0 3.337267 0.681752 -0.791076 8 1 0 2.332852 1.732992 -1.288243 9 6 0 1.541541 -0.789039 1.425118 10 6 0 1.734645 0.540387 1.408187 11 1 0 1.472394 2.316946 0.221273 12 1 0 0.958034 -2.430466 0.094576 13 1 0 1.739546 -1.470813 2.254834 14 1 0 2.126467 1.141285 2.234228 15 6 0 -1.482868 1.231419 -0.056258 16 8 0 -2.430936 0.210174 0.051351 17 6 0 -1.797752 -1.031063 -0.065410 18 6 0 -0.317310 -0.863269 -0.323307 19 6 0 -0.104268 0.667564 -0.315244 20 1 0 -0.070978 -1.304447 -1.324337 21 1 0 0.261332 1.040620 -1.306850 22 8 0 -1.911402 2.368753 0.049977 23 8 0 -2.521144 -2.008718 0.030513 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3120741 0.7549934 0.5875683 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.0334075118 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.459015008342E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.55D-03 Max=1.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.90D-04 Max=4.95D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.88D-05 Max=9.10D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.78D-05 Max=1.43D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.50D-06 Max=1.54D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.05D-07 Max=2.89D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.19D-08 Max=6.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 3 RMS=1.36D-08 Max=9.50D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.23D-09 Max=1.68D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.57753 -1.49613 -1.44805 -1.37153 -1.22953 Alpha occ. eigenvalues -- -1.19944 -1.17438 -0.97440 -0.91548 -0.86354 Alpha occ. eigenvalues -- -0.85667 -0.78432 -0.69709 -0.68813 -0.66890 Alpha occ. eigenvalues -- -0.64220 -0.62044 -0.60321 -0.57465 -0.56105 Alpha occ. eigenvalues -- -0.55924 -0.54628 -0.53880 -0.52240 -0.50020 Alpha occ. eigenvalues -- -0.48896 -0.46014 -0.45768 -0.45256 -0.43644 Alpha occ. eigenvalues -- -0.42096 -0.41090 -0.39665 -0.37704 Alpha virt. eigenvalues -- 0.00570 0.02261 0.02728 0.04198 0.05535 Alpha virt. eigenvalues -- 0.07168 0.08473 0.09161 0.09941 0.11042 Alpha virt. eigenvalues -- 0.11776 0.12373 0.12549 0.12817 0.13156 Alpha virt. eigenvalues -- 0.13439 0.13755 0.14166 0.14435 0.15123 Alpha virt. eigenvalues -- 0.15626 0.16317 0.16931 0.17984 0.19150 Alpha virt. eigenvalues -- 0.19559 0.22338 0.22775 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.074396 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.045567 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.096201 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268028 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.897658 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.917105 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.951814 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.778080 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.163721 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.167993 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.881102 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892542 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850822 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857363 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.673357 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.234186 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.655647 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.160512 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.195608 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.866503 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.855500 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.261972 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.254324 Mulliken charges: 1 1 C -0.074396 2 C -0.045567 3 C -0.096201 4 C -0.268028 5 H 0.102342 6 H 0.082895 7 H 0.048186 8 H 0.221920 9 C -0.163721 10 C -0.167993 11 H 0.118898 12 H 0.107458 13 H 0.149178 14 H 0.142637 15 C 0.326643 16 O -0.234186 17 C 0.344353 18 C -0.160512 19 C -0.195608 20 H 0.133497 21 H 0.144500 22 O -0.261972 23 O -0.254324 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.110841 2 C 0.061891 3 C 0.022697 4 C 0.002078 9 C -0.014543 10 C -0.025356 15 C 0.326643 16 O -0.234186 17 C 0.344353 18 C -0.027016 19 C -0.051107 22 O -0.261972 23 O -0.254324 APT charges: 1 1 C -0.074396 2 C -0.045567 3 C -0.096201 4 C -0.268028 5 H 0.102342 6 H 0.082895 7 H 0.048186 8 H 0.221920 9 C -0.163721 10 C -0.167993 11 H 0.118898 12 H 0.107458 13 H 0.149178 14 H 0.142637 15 C 0.326643 16 O -0.234186 17 C 0.344353 18 C -0.160512 19 C -0.195608 20 H 0.133497 21 H 0.144500 22 O -0.261972 23 O -0.254324 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.110841 2 C 0.061891 3 C 0.022697 4 C 0.002078 9 C -0.014543 10 C -0.025356 15 C 0.326643 16 O -0.234186 17 C 0.344353 18 C -0.027016 19 C -0.051107 22 O -0.261972 23 O -0.254324 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.3118 Y= -0.2957 Z= -1.1296 Tot= 6.4189 N-N= 4.650334075118D+02 E-N=-8.319072851684D+02 KE=-4.703791260724D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.918 7.932 97.941 -3.260 2.569 41.881 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.046976479 -0.002523930 0.035311451 2 6 -0.043802505 -0.042606602 -0.024960711 3 6 -0.004568569 -0.033386135 -0.038300115 4 6 -0.122333792 0.017902770 -0.068317255 5 1 -0.000281241 -0.000319308 -0.001048348 6 1 -0.001137739 0.000293551 0.002873668 7 1 -0.000064705 -0.000088574 0.000254826 8 1 0.064292555 -0.009327445 0.045593241 9 6 0.006919212 0.001196550 -0.000310334 10 6 0.004009449 0.002270137 0.001403401 11 1 0.009072777 -0.006275604 -0.007058003 12 1 -0.013366034 -0.006918173 0.005191170 13 1 0.000411618 -0.000079764 -0.000567124 14 1 -0.000103694 -0.000154941 -0.000879540 15 6 -0.026410533 0.006405862 0.004281768 16 8 -0.002402804 -0.002732153 0.008157569 17 6 -0.031127586 -0.007663668 -0.001836496 18 6 0.008659847 0.050285149 0.024011798 19 6 0.010968084 0.039949688 0.020611059 20 1 0.044552406 -0.001487684 -0.004440871 21 1 0.047402543 -0.006060818 -0.003198729 22 8 0.001398719 0.000009271 0.000350147 23 8 0.000935514 0.001311820 0.002877426 ------------------------------------------------------------------- Cartesian Forces: Max 0.122333792 RMS 0.026562661 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.067352289 RMS 0.012856268 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00260 0.00412 0.00689 0.00940 0.01041 Eigenvalues --- 0.01150 0.01287 0.01484 0.02006 0.02532 Eigenvalues --- 0.02866 0.03048 0.03130 0.03351 0.03390 Eigenvalues --- 0.03652 0.04154 0.04208 0.04446 0.04620 Eigenvalues --- 0.05348 0.05596 0.06467 0.06538 0.07037 Eigenvalues --- 0.07834 0.08101 0.09203 0.09698 0.10236 Eigenvalues --- 0.10621 0.10945 0.12926 0.14078 0.17375 Eigenvalues --- 0.18221 0.20060 0.22252 0.22504 0.25366 Eigenvalues --- 0.27103 0.29752 0.30134 0.31020 0.31328 Eigenvalues --- 0.31685 0.32282 0.32935 0.33490 0.33834 Eigenvalues --- 0.34879 0.36324 0.37045 0.38584 0.39079 Eigenvalues --- 0.39447 0.41554 0.42564 0.51492 0.57998 Eigenvalues --- 0.71362 1.18273 1.19264 Eigenvectors required to have negative eigenvalues: D13 D15 D11 D12 D14 1 -0.28547 -0.28371 -0.25416 -0.21299 -0.21124 D33 D36 D39 D32 D10 1 0.20531 0.19495 0.18400 0.18367 -0.18169 RFO step: Lambda0=6.209808410D-03 Lambda=-1.27897734D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.458 Iteration 1 RMS(Cart)= 0.06600946 RMS(Int)= 0.00501200 Iteration 2 RMS(Cart)= 0.00509270 RMS(Int)= 0.00046350 Iteration 3 RMS(Cart)= 0.00003652 RMS(Int)= 0.00046170 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00046170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89680 0.01111 0.00000 0.00581 0.00577 2.90257 R2 2.87131 0.00251 0.00000 -0.00003 0.00034 2.87165 R3 2.12083 -0.00017 0.00000 0.00218 0.00218 2.12302 R4 2.12768 0.00044 0.00000 -0.00487 -0.00487 2.12280 R5 2.83641 -0.00639 0.00000 0.00051 0.00079 2.83720 R6 2.11543 0.00730 0.00000 0.00151 0.00151 2.11694 R7 2.84916 0.02886 0.00000 0.01155 0.01164 2.86080 R8 3.10105 0.00128 0.00000 -0.03928 -0.03884 3.06222 R9 2.82021 0.00167 0.00000 0.00727 0.00712 2.82733 R10 2.12024 -0.00608 0.00000 -0.00780 -0.00780 2.11244 R11 3.06033 -0.01695 0.00000 -0.04780 -0.04826 3.01207 R12 2.19673 0.00016 0.00000 -0.01917 -0.01917 2.17756 R13 2.12057 0.00016 0.00000 -0.00189 -0.00189 2.11868 R14 2.53882 0.00578 0.00000 0.00370 0.00382 2.54264 R15 2.06357 -0.00005 0.00000 -0.00043 -0.00043 2.06314 R16 2.06746 0.00029 0.00000 0.00034 0.00034 2.06780 R17 2.64113 0.00566 0.00000 0.00637 0.00656 2.64769 R18 2.85689 -0.02378 0.00000 -0.01640 -0.01635 2.84054 R19 2.30551 0.00023 0.00000 -0.00103 -0.00103 2.30448 R20 2.64239 0.00528 0.00000 0.00593 0.00603 2.64842 R21 2.85741 -0.02066 0.00000 -0.01496 -0.01510 2.84231 R22 2.30539 -0.00198 0.00000 -0.00093 -0.00093 2.30447 R23 2.92077 -0.01342 0.00000 -0.01984 -0.02067 2.90011 R24 2.11900 0.01676 0.00000 0.01634 0.01634 2.13535 R25 2.11794 0.01510 0.00000 0.02147 0.02147 2.13941 A1 2.02325 -0.01119 0.00000 -0.01671 -0.01781 2.00544 A2 1.88105 -0.00451 0.00000 -0.01835 -0.01833 1.86272 A3 1.87852 0.01187 0.00000 0.02402 0.02406 1.90258 A4 1.89168 0.00444 0.00000 -0.01293 -0.01378 1.87790 A5 1.92053 0.00175 0.00000 0.02106 0.02183 1.94236 A6 1.86211 -0.00197 0.00000 0.00369 0.00383 1.86595 A7 1.85232 0.00326 0.00000 -0.01803 -0.01866 1.83366 A8 1.91629 -0.00249 0.00000 0.00837 0.00871 1.92500 A9 1.91141 -0.00062 0.00000 -0.00122 -0.00180 1.90961 A10 1.96771 -0.00023 0.00000 0.00980 0.01011 1.97782 A11 2.02646 -0.01559 0.00000 -0.02426 -0.02436 2.00211 A12 1.78905 0.01581 0.00000 0.02770 0.02753 1.81658 A13 1.95097 -0.01571 0.00000 -0.00327 -0.00374 1.94724 A14 1.94051 0.00735 0.00000 0.01185 0.01219 1.95269 A15 1.72375 0.01665 0.00000 0.01155 0.01148 1.73523 A16 1.92058 0.00557 0.00000 0.00315 0.00319 1.92377 A17 1.89027 0.00230 0.00000 -0.00687 -0.00675 1.88352 A18 2.03060 -0.01670 0.00000 -0.01639 -0.01654 2.01407 A19 1.76863 0.01286 0.00000 0.01930 0.01854 1.78717 A20 1.66648 0.00471 0.00000 0.04248 0.04085 1.70732 A21 1.83230 0.00515 0.00000 0.04068 0.03950 1.87180 A22 1.37302 0.05449 0.00000 0.10878 0.10884 1.48186 A23 1.47505 0.00789 0.00000 0.06337 0.06119 1.53624 A24 1.96324 -0.00168 0.00000 -0.00091 -0.00104 1.96220 A25 2.10306 0.00042 0.00000 0.00012 0.00017 2.10323 A26 2.21595 0.00135 0.00000 0.00058 0.00065 2.21660 A27 1.99892 0.00373 0.00000 0.00717 0.00657 2.00549 A28 2.08802 -0.00148 0.00000 -0.00366 -0.00344 2.08458 A29 2.19624 -0.00228 0.00000 -0.00360 -0.00338 2.19285 A30 1.93825 -0.01492 0.00000 -0.01622 -0.01632 1.92193 A31 2.02217 0.00697 0.00000 0.00386 0.00391 2.02608 A32 2.32254 0.00799 0.00000 0.01239 0.01244 2.33497 A33 1.91243 0.00644 0.00000 0.00644 0.00638 1.91881 A34 1.93809 -0.00708 0.00000 -0.00770 -0.00808 1.93001 A35 2.02227 0.00460 0.00000 0.00106 0.00122 2.02349 A36 2.32252 0.00237 0.00000 0.00639 0.00656 2.32908 A37 2.51420 -0.02515 0.00000 -0.05643 -0.05646 2.45774 A38 1.74161 0.01468 0.00000 0.03656 0.03635 1.77796 A39 1.50708 0.02315 0.00000 0.04443 0.04490 1.55198 A40 1.81726 0.00096 0.00000 0.00197 0.00244 1.81970 A41 1.90042 -0.00896 0.00000 -0.01218 -0.01187 1.88854 A42 1.94342 -0.00131 0.00000 -0.01137 -0.01282 1.93059 A43 2.28257 -0.01630 0.00000 -0.00080 0.00014 2.28272 A44 2.04262 -0.00583 0.00000 -0.01347 -0.01430 2.02832 A45 1.40604 0.03119 0.00000 0.07101 0.07106 1.47710 A46 1.81791 0.01456 0.00000 0.01514 0.01511 1.83302 A47 1.90169 -0.01187 0.00000 -0.04466 -0.04504 1.85665 A48 1.94983 -0.01265 0.00000 -0.03704 -0.03723 1.91260 A49 3.14165 0.06735 0.00000 0.12809 0.12738 3.26902 A50 3.14154 0.03376 0.00000 0.15131 0.15183 3.29336 D1 -1.11530 0.00838 0.00000 -0.05425 -0.05363 -1.16893 D2 3.03638 0.00809 0.00000 -0.05987 -0.05934 2.97704 D3 1.08472 -0.00902 0.00000 -0.09647 -0.09587 0.98885 D4 1.00717 0.00313 0.00000 -0.09646 -0.09606 0.91111 D5 -1.12433 0.00285 0.00000 -0.10208 -0.10177 -1.22610 D6 -3.07599 -0.01426 0.00000 -0.13868 -0.13830 3.06890 D7 3.00963 0.00453 0.00000 -0.08930 -0.08899 2.92063 D8 0.87812 0.00424 0.00000 -0.09492 -0.09470 0.78342 D9 -1.07353 -0.01287 0.00000 -0.13152 -0.13123 -1.20477 D10 0.18987 -0.01669 0.00000 0.07296 0.07330 0.26317 D11 2.04876 -0.00821 0.00000 0.12812 0.12852 2.17728 D12 -1.92694 -0.00657 0.00000 0.11831 0.11854 -1.80840 D13 -0.06804 0.00192 0.00000 0.17347 0.17375 0.10571 D14 2.32608 -0.00770 0.00000 0.10967 0.10993 2.43601 D15 -2.09822 0.00078 0.00000 0.16483 0.16515 -1.93307 D16 0.97663 0.00316 0.00000 -0.01381 -0.01352 0.96311 D17 -2.12142 0.00109 0.00000 -0.00900 -0.00887 -2.13029 D18 3.07506 0.00210 0.00000 -0.00964 -0.00928 3.06578 D19 -0.02300 0.00002 0.00000 -0.00483 -0.00462 -0.02762 D20 -1.15159 0.01157 0.00000 0.01711 0.01715 -1.13444 D21 2.03355 0.00950 0.00000 0.02191 0.02180 2.05535 D22 2.90454 0.00814 0.00000 -0.00089 -0.00039 2.90415 D23 -1.08753 0.00323 0.00000 -0.00513 -0.00478 -1.09231 D24 0.85065 0.00558 0.00000 -0.00962 -0.00831 0.84234 D25 -1.28201 0.00111 0.00000 -0.04234 -0.04207 -1.32408 D26 1.00910 -0.00380 0.00000 -0.04658 -0.04646 0.96265 D27 2.94729 -0.00145 0.00000 -0.05106 -0.04999 2.89730 D28 0.87073 0.00323 0.00000 -0.02397 -0.02389 0.84684 D29 -3.12134 -0.00167 0.00000 -0.02821 -0.02828 3.13356 D30 -1.18316 0.00068 0.00000 -0.03270 -0.03181 -1.21497 D31 0.84595 0.01024 0.00000 -0.05544 -0.05547 0.79048 D32 -0.87998 0.00009 0.00000 -0.11641 -0.11616 -0.99614 D33 -2.29559 -0.02352 0.00000 -0.20675 -0.20730 -2.50289 D34 2.99989 0.01145 0.00000 -0.04501 -0.04504 2.95485 D35 1.27395 0.00130 0.00000 -0.10599 -0.10573 1.16823 D36 -0.14165 -0.02231 0.00000 -0.19632 -0.19687 -0.33852 D37 -1.14052 0.00465 0.00000 -0.05237 -0.05233 -1.19285 D38 -2.86646 -0.00551 0.00000 -0.11335 -0.11302 -2.97947 D39 2.00112 -0.02911 0.00000 -0.20368 -0.20415 1.79697 D40 -1.05415 -0.00602 0.00000 -0.00384 -0.00369 -1.05785 D41 2.09222 -0.00172 0.00000 0.01466 0.01482 2.10704 D42 3.06387 -0.00841 0.00000 -0.01911 -0.01912 3.04475 D43 -0.07294 -0.00411 0.00000 -0.00060 -0.00060 -0.07354 D44 0.82659 0.00732 0.00000 0.00459 0.00450 0.83109 D45 -2.31022 0.01162 0.00000 0.02310 0.02301 -2.28720 D46 -2.61803 -0.02127 0.00000 -0.04037 -0.04068 -2.65871 D47 1.16234 -0.01107 0.00000 -0.04652 -0.04687 1.11547 D48 -0.75141 -0.01189 0.00000 -0.03911 -0.03915 -0.79056 D49 1.63154 -0.01212 0.00000 -0.03960 -0.03936 1.59218 D50 -0.87127 -0.00191 0.00000 -0.04575 -0.04554 -0.91681 D51 -2.78503 -0.00273 0.00000 -0.03834 -0.03782 -2.82285 D52 -0.54163 -0.00910 0.00000 -0.02596 -0.02617 -0.56780 D53 -3.04445 0.00110 0.00000 -0.03212 -0.03236 -3.07680 D54 1.32498 0.00029 0.00000 -0.02471 -0.02463 1.30035 D55 0.05516 0.00557 0.00000 0.03209 0.03205 0.08720 D56 -3.09157 0.00097 0.00000 0.01226 0.01221 -3.07935 D57 -3.13339 0.00777 0.00000 0.02689 0.02700 -3.10639 D58 0.00307 0.00317 0.00000 0.00706 0.00717 0.01024 D59 0.03839 -0.00053 0.00000 0.01221 0.01215 0.05055 D60 -3.12331 0.00102 0.00000 0.01363 0.01362 -3.10969 D61 -2.58357 0.01598 0.00000 -0.01221 -0.01217 -2.59574 D62 -0.02161 0.00264 0.00000 -0.01378 -0.01395 -0.03556 D63 2.06147 -0.00998 0.00000 -0.07028 -0.06995 1.99152 D64 0.58279 0.01418 0.00000 -0.01372 -0.01375 0.56904 D65 -3.13843 0.00084 0.00000 -0.01530 -0.01553 3.12922 D66 -1.05535 -0.01179 0.00000 -0.07179 -0.07153 -1.12688 D67 -0.03970 -0.00209 0.00000 -0.00544 -0.00527 -0.04497 D68 3.12495 0.00215 0.00000 0.00382 0.00409 3.12904 D69 2.29733 0.00106 0.00000 -0.00094 -0.00074 2.29659 D70 0.02482 0.00344 0.00000 -0.00341 -0.00369 0.02113 D71 -2.04985 0.00871 0.00000 0.01452 0.01540 -2.03445 D72 -0.87266 -0.00417 0.00000 -0.01250 -0.01250 -0.88516 D73 3.13802 -0.00179 0.00000 -0.01497 -0.01545 3.12257 D74 1.06334 0.00349 0.00000 0.00296 0.00364 1.06699 D75 -0.01384 0.00001 0.00000 0.05379 0.05455 0.04071 D76 -2.67112 0.01657 0.00000 0.05181 0.05215 -2.61897 D77 1.56199 0.02838 0.00000 0.11407 0.11404 1.67603 D78 2.65543 -0.02003 0.00000 0.01188 0.01269 2.66811 D79 -0.00185 -0.00347 0.00000 0.00989 0.01029 0.00843 D80 -2.05193 0.00834 0.00000 0.07216 0.07218 -1.97975 D81 -1.58268 -0.03067 0.00000 -0.00684 -0.00596 -1.58864 D82 2.04322 -0.01411 0.00000 -0.00883 -0.00836 2.03486 D83 -0.00685 -0.00230 0.00000 0.05344 0.05353 0.04668 Item Value Threshold Converged? Maximum Force 0.067352 0.000450 NO RMS Force 0.012856 0.000300 NO Maximum Displacement 0.437872 0.001800 NO RMS Displacement 0.066570 0.001200 NO Predicted change in Energy=-5.152634D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.766178 -0.748453 1.415577 2 6 0 -0.752184 -1.346782 0.001001 3 6 0 -0.781364 1.203631 -0.061430 4 6 0 -0.544733 0.753674 1.477212 5 1 0 -1.782116 -0.959915 1.846041 6 1 0 -0.020859 -1.297059 2.052303 7 1 0 -1.497556 1.028724 2.063986 8 1 0 -0.194939 1.808291 1.626947 9 6 0 -1.971111 -0.785331 -0.672156 10 6 0 -2.000834 0.559499 -0.641504 11 1 0 -0.844701 2.314828 -0.165490 12 1 0 -0.749805 -2.465834 0.052461 13 1 0 -2.735797 -1.450374 -1.078269 14 1 0 -2.813669 1.188049 -1.017754 15 6 0 1.279370 0.904076 -1.957244 16 8 0 1.807734 -0.242854 -2.564251 17 6 0 1.384971 -1.386868 -1.873849 18 6 0 0.558214 -1.006403 -0.676352 19 6 0 0.496629 0.526060 -0.730915 20 1 0 1.102853 -1.349875 0.252218 21 1 0 1.057057 0.960036 0.151861 22 8 0 1.550064 1.966462 -2.491268 23 8 0 1.772877 -2.453220 -2.320544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535975 0.000000 3 C 2.447940 2.551343 0.000000 4 C 1.519612 2.575684 1.620455 0.000000 5 H 1.123452 2.148162 3.053011 2.145585 0.000000 6 H 1.123339 2.178336 3.361501 2.193326 1.805058 7 H 2.028227 3.233345 2.249649 1.152315 2.020683 8 H 2.628294 3.592869 1.886829 1.121158 3.198452 9 C 2.410778 1.501383 2.396759 3.003809 2.531306 10 C 2.732525 2.367667 1.496161 2.578156 2.923070 11 H 3.448133 3.666560 1.117854 2.285968 3.955874 12 H 2.192658 1.120237 3.671367 3.526641 2.559373 13 H 3.254437 2.260592 3.449277 4.023564 3.114747 14 H 3.723353 3.422419 2.246122 3.400236 3.725477 15 C 4.276802 3.609473 2.816108 3.891716 5.226101 16 O 4.766517 3.788450 3.880703 4.781275 5.731655 17 C 3.981876 2.843255 3.832565 4.419874 4.904111 18 C 2.489322 1.513872 2.656473 2.992023 3.441188 19 C 2.797587 2.367018 1.593919 2.451952 3.747199 20 H 2.282189 1.871972 3.188893 2.939399 3.318943 21 H 2.800018 2.935562 1.866715 2.089228 3.823266 22 O 5.291424 4.742292 3.452764 4.648426 6.203172 23 O 4.828212 3.604124 5.000030 5.484381 5.677003 6 7 8 9 10 6 H 0.000000 7 H 2.755003 0.000000 8 H 3.139177 1.579728 0.000000 9 C 3.389399 3.316854 3.894552 0.000000 10 C 3.824096 2.791619 3.156993 1.345508 0.000000 11 H 4.317759 2.655343 1.972713 3.337139 2.155089 12 H 2.428325 4.100890 4.588575 2.200170 3.346536 13 H 4.146671 4.189622 4.938932 1.091767 2.184153 14 H 4.837438 3.354797 3.773180 2.173379 1.094230 15 C 4.755214 4.888471 3.979650 3.882161 3.551006 16 O 5.076186 5.827730 5.077798 4.260749 4.341189 17 C 4.171222 5.445236 4.996071 3.615135 4.095205 18 C 2.804526 3.984645 3.714153 2.538972 3.000332 19 C 3.367174 3.470003 2.771623 2.795164 2.499287 20 H 2.122692 3.962621 3.680782 3.259207 3.751976 21 H 3.141348 3.191707 2.112560 3.590977 3.184424 22 O 5.810543 5.560367 4.475460 4.824957 4.243824 23 O 4.865798 6.484117 6.133144 4.417747 5.112392 11 12 13 14 15 11 H 0.000000 12 H 4.786568 0.000000 13 H 4.311166 2.500775 0.000000 14 H 2.423390 4.330792 2.640265 0.000000 15 C 3.116453 4.417324 4.736834 4.209068 0.000000 16 O 4.396726 4.281334 4.930510 5.079026 1.401098 17 C 4.646771 3.071173 4.197346 4.999168 2.294893 18 C 3.641390 2.090938 3.348009 4.037546 2.410534 19 C 2.306201 3.334472 3.804672 3.388006 1.503150 20 H 4.171030 2.172005 4.063931 4.836635 3.161198 21 H 2.356450 3.874431 4.659296 4.050002 2.121527 22 O 3.356412 5.604034 5.660383 4.671117 1.219476 23 O 5.850663 3.463414 4.783001 5.999376 3.412766 16 17 18 19 20 16 O 0.000000 17 C 1.401482 0.000000 18 C 2.389239 1.504087 0.000000 19 C 2.381459 2.398905 1.534670 0.000000 20 H 3.107225 2.145022 1.129977 2.202996 0.000000 21 H 3.063939 3.117529 2.191270 1.132125 2.312544 22 O 2.225488 3.413691 3.621548 2.506656 4.327217 23 O 2.224034 1.219473 2.504406 3.609964 2.878439 21 22 23 21 H 0.000000 22 O 2.870902 0.000000 23 O 4.274986 4.428587 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.144171 -0.880344 -0.865268 2 6 0 1.067635 -1.316848 0.139596 3 6 0 1.322057 1.221159 0.083532 4 6 0 2.197182 0.613734 -1.137559 5 1 0 3.134734 -1.181410 -0.429047 6 1 0 2.015056 -1.463930 -1.816397 7 1 0 3.307452 0.781074 -0.878470 8 1 0 2.174185 1.659174 -1.541935 9 6 0 1.502821 -0.736666 1.454188 10 6 0 1.691988 0.593957 1.390539 11 1 0 1.413815 2.333321 0.148911 12 1 0 0.980314 -2.433572 0.154863 13 1 0 1.676305 -1.384539 2.315651 14 1 0 2.061346 1.225133 2.204499 15 6 0 -1.490709 1.222017 -0.053629 16 8 0 -2.414262 0.173122 0.046094 17 6 0 -1.755303 -1.057429 -0.079090 18 6 0 -0.289117 -0.847820 -0.341079 19 6 0 -0.117576 0.677203 -0.331375 20 1 0 -0.049205 -1.268674 -1.361947 21 1 0 0.163720 1.034037 -1.368317 22 8 0 -1.941754 2.347678 0.075083 23 8 0 -2.458561 -2.050099 0.005454 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3084535 0.7660849 0.5933438 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.6960698531 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\endo_am1_optfreq no eigen v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 0.006745 0.003181 -0.008136 Ang= 1.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.532350486270E-02 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9999 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 0.041219267 -0.003675313 0.029343131 2 6 -0.030182978 -0.036389635 -0.023708758 3 6 -0.007935828 -0.031782541 -0.029543958 4 6 -0.105854215 0.031542535 -0.056808749 5 1 0.000317081 -0.000534982 0.000606811 6 1 0.000035162 0.000943753 0.000397992 7 1 -0.001763384 0.000105591 -0.002608472 8 1 0.055899906 -0.023852102 0.034572908 9 6 0.005662213 0.003845195 -0.000133745 10 6 0.002930668 0.000656147 -0.000871199 11 1 0.007328160 -0.003809174 -0.003446455 12 1 -0.010899542 -0.004216314 0.003620628 13 1 0.000114617 0.000081626 -0.000288070 14 1 0.000008481 -0.000186141 -0.000728931 15 6 -0.023448266 0.000273955 -0.002349592 16 8 -0.000909513 -0.001906950 0.005444237 17 6 -0.025284468 -0.004866584 -0.004926899 18 6 0.003662346 0.034852506 0.031150768 19 6 0.015041673 0.042330154 0.031917094 20 1 0.034387540 0.000972268 -0.006440329 21 1 0.036921701 -0.005148042 -0.007238102 22 8 0.001783546 -0.000299449 0.000388342 23 8 0.000965831 0.001063495 0.001651345 ------------------------------------------------------------------- Cartesian Forces: Max 0.105854215 RMS 0.023193964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057809396 RMS 0.010654452 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- 0.00163 0.00409 0.00689 0.00939 0.01050 Eigenvalues --- 0.01195 0.01314 0.01510 0.02005 0.02577 Eigenvalues --- 0.02932 0.03061 0.03150 0.03354 0.03394 Eigenvalues --- 0.03676 0.04160 0.04207 0.04459 0.04619 Eigenvalues --- 0.05369 0.05588 0.06477 0.06529 0.07023 Eigenvalues --- 0.07833 0.08096 0.09200 0.09690 0.10235 Eigenvalues --- 0.10619 0.10934 0.12914 0.14076 0.17375 Eigenvalues --- 0.18204 0.20047 0.22244 0.22489 0.25358 Eigenvalues --- 0.27089 0.29749 0.30133 0.31018 0.31318 Eigenvalues --- 0.31684 0.32280 0.32933 0.33486 0.33832 Eigenvalues --- 0.34877 0.36321 0.37034 0.38576 0.39072 Eigenvalues --- 0.39438 0.41549 0.42555 0.51490 0.58001 Eigenvalues --- 0.71345 1.18273 1.19264 Eigenvectors required to have negative eigenvalues: D15 D13 D11 D14 D12 1 -0.30395 -0.29917 -0.27041 -0.22482 -0.22004 D10 D6 D9 D32 D4 1 -0.19128 0.18375 0.18292 0.18167 0.17629 RFO step: Lambda0=1.502602059D-02 Lambda=-1.06014507D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.544 Iteration 1 RMS(Cart)= 0.07024567 RMS(Int)= 0.00503991 Iteration 2 RMS(Cart)= 0.00518486 RMS(Int)= 0.00055746 Iteration 3 RMS(Cart)= 0.00003226 RMS(Int)= 0.00055631 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00055631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90257 0.00802 0.00000 0.00628 0.00625 2.90882 R2 2.87165 0.00194 0.00000 -0.00099 -0.00079 2.87086 R3 2.12302 0.00005 0.00000 0.00339 0.00339 2.12641 R4 2.12280 -0.00021 0.00000 -0.00615 -0.00615 2.11665 R5 2.83720 -0.00352 0.00000 0.00313 0.00342 2.84062 R6 2.11694 0.00436 0.00000 -0.00062 -0.00062 2.11632 R7 2.86080 0.01873 0.00000 0.00692 0.00723 2.86803 R8 3.06222 -0.00407 0.00000 -0.03640 -0.03602 3.02620 R9 2.82733 0.00173 0.00000 0.00651 0.00626 2.83359 R10 2.11244 -0.00388 0.00000 -0.00583 -0.00583 2.10661 R11 3.01207 -0.01413 0.00000 -0.04628 -0.04677 2.96530 R12 2.17756 0.00016 0.00000 -0.01747 -0.01747 2.16008 R13 2.11868 -0.00038 0.00000 -0.00234 -0.00234 2.11634 R14 2.54264 0.00363 0.00000 0.00295 0.00295 2.54559 R15 2.06314 -0.00002 0.00000 -0.00028 -0.00028 2.06286 R16 2.06780 0.00014 0.00000 0.00030 0.00030 2.06810 R17 2.64769 0.00408 0.00000 0.00570 0.00565 2.65334 R18 2.84054 -0.01494 0.00000 -0.01087 -0.01084 2.82971 R19 2.30448 -0.00004 0.00000 -0.00112 -0.00112 2.30336 R20 2.64842 0.00371 0.00000 0.00510 0.00506 2.65348 R21 2.84231 -0.01267 0.00000 -0.00906 -0.00905 2.83326 R22 2.30447 -0.00123 0.00000 -0.00076 -0.00076 2.30371 R23 2.90011 -0.00929 0.00000 -0.01676 -0.01712 2.88299 R24 2.13535 0.01099 0.00000 0.01151 0.01151 2.14685 R25 2.13941 0.01066 0.00000 0.01710 0.01710 2.15650 A1 2.00544 -0.00898 0.00000 -0.01725 -0.01831 1.98713 A2 1.86272 -0.00349 0.00000 -0.01880 -0.01889 1.84383 A3 1.90258 0.00920 0.00000 0.02653 0.02647 1.92905 A4 1.87790 0.00215 0.00000 -0.01790 -0.01888 1.85902 A5 1.94236 0.00241 0.00000 0.02336 0.02411 1.96647 A6 1.86595 -0.00131 0.00000 0.00246 0.00268 1.86863 A7 1.83366 0.00166 0.00000 -0.02083 -0.02157 1.81209 A8 1.92500 -0.00116 0.00000 0.01151 0.01185 1.93685 A9 1.90961 -0.00104 0.00000 -0.00345 -0.00405 1.90556 A10 1.97782 0.00037 0.00000 0.01065 0.01097 1.98879 A11 2.00211 -0.01208 0.00000 -0.02542 -0.02539 1.97671 A12 1.81658 0.01206 0.00000 0.02838 0.02806 1.84464 A13 1.94724 -0.01262 0.00000 -0.00490 -0.00536 1.94187 A14 1.95269 0.00582 0.00000 0.01629 0.01654 1.96924 A15 1.73523 0.01300 0.00000 0.00739 0.00744 1.74267 A16 1.92377 0.00473 0.00000 0.00634 0.00637 1.93013 A17 1.88352 0.00186 0.00000 -0.00438 -0.00428 1.87924 A18 2.01407 -0.01322 0.00000 -0.02182 -0.02194 1.99212 A19 1.78717 0.01218 0.00000 0.01844 0.01754 1.80471 A20 1.70732 0.00378 0.00000 0.04143 0.03950 1.74682 A21 1.87180 0.00221 0.00000 0.04192 0.04055 1.91235 A22 1.48186 0.04563 0.00000 0.10364 0.10354 1.58540 A23 1.53624 0.00740 0.00000 0.05698 0.05369 1.58992 A24 1.96220 -0.00031 0.00000 0.00098 0.00089 1.96309 A25 2.10323 0.00001 0.00000 -0.00044 -0.00041 2.10282 A26 2.21660 0.00039 0.00000 -0.00082 -0.00077 2.21583 A27 2.00549 0.00243 0.00000 0.00624 0.00558 2.01107 A28 2.08458 -0.00095 0.00000 -0.00311 -0.00286 2.08172 A29 2.19285 -0.00155 0.00000 -0.00354 -0.00329 2.18957 A30 1.92193 -0.01021 0.00000 -0.01353 -0.01355 1.90838 A31 2.02608 0.00424 0.00000 0.00233 0.00234 2.02842 A32 2.33497 0.00600 0.00000 0.01128 0.01128 2.34626 A33 1.91881 0.00432 0.00000 0.00486 0.00474 1.92355 A34 1.93001 -0.00479 0.00000 -0.00575 -0.00585 1.92416 A35 2.02349 0.00262 0.00000 -0.00007 -0.00007 2.02342 A36 2.32908 0.00203 0.00000 0.00549 0.00552 2.33460 A37 2.45774 -0.02096 0.00000 -0.07054 -0.07048 2.38726 A38 1.77796 0.01217 0.00000 0.03869 0.03818 1.81614 A39 1.55198 0.01906 0.00000 0.05387 0.05450 1.60648 A40 1.81970 0.00052 0.00000 0.00078 0.00083 1.82054 A41 1.88854 -0.00625 0.00000 -0.00557 -0.00473 1.88382 A42 1.93059 -0.00209 0.00000 -0.01060 -0.01229 1.91830 A43 2.28272 -0.01200 0.00000 -0.01175 -0.01158 2.27114 A44 2.02832 -0.00514 0.00000 -0.01713 -0.01772 2.01060 A45 1.47710 0.02589 0.00000 0.08149 0.08154 1.55864 A46 1.83302 0.01014 0.00000 0.01298 0.01292 1.84594 A47 1.85665 -0.00854 0.00000 -0.03385 -0.03371 1.82294 A48 1.91260 -0.00973 0.00000 -0.03031 -0.03027 1.88233 A49 3.26902 0.05781 0.00000 0.12208 0.12108 3.39010 A50 3.29336 0.03122 0.00000 0.15232 0.15310 3.44647 D1 -1.16893 0.00866 0.00000 -0.05135 -0.05082 -1.21975 D2 2.97704 0.00785 0.00000 -0.05783 -0.05726 2.91978 D3 0.98885 -0.00539 0.00000 -0.09627 -0.09546 0.89339 D4 0.91111 0.00352 0.00000 -0.09741 -0.09713 0.81399 D5 -1.22610 0.00270 0.00000 -0.10390 -0.10357 -1.32967 D6 3.06890 -0.01054 0.00000 -0.14233 -0.14177 2.92713 D7 2.92063 0.00471 0.00000 -0.09126 -0.09109 2.82954 D8 0.78342 0.00389 0.00000 -0.09774 -0.09753 0.68589 D9 -1.20477 -0.00935 0.00000 -0.13617 -0.13573 -1.34049 D10 0.26317 -0.01425 0.00000 0.07492 0.07542 0.33859 D11 2.17728 -0.00813 0.00000 0.13470 0.13504 2.31232 D12 -1.80840 -0.00584 0.00000 0.12186 0.12212 -1.68628 D13 0.10571 0.00028 0.00000 0.18164 0.18174 0.28745 D14 2.43601 -0.00687 0.00000 0.11668 0.11712 2.55313 D15 -1.93307 -0.00075 0.00000 0.17646 0.17674 -1.75633 D16 0.96311 0.00231 0.00000 -0.01568 -0.01538 0.94773 D17 -2.13029 0.00040 0.00000 -0.00989 -0.00968 -2.13997 D18 3.06578 0.00218 0.00000 -0.00924 -0.00899 3.05679 D19 -0.02762 0.00028 0.00000 -0.00346 -0.00329 -0.03091 D20 -1.13444 0.00946 0.00000 0.01768 0.01750 -1.11694 D21 2.05535 0.00755 0.00000 0.02346 0.02320 2.07854 D22 2.90415 0.00814 0.00000 0.02270 0.02284 2.92699 D23 -1.09231 0.00304 0.00000 -0.00064 -0.00054 -1.09285 D24 0.84234 0.00577 0.00000 0.00256 0.00412 0.84646 D25 -1.32408 0.00178 0.00000 -0.02253 -0.02248 -1.34656 D26 0.96265 -0.00332 0.00000 -0.04587 -0.04586 0.91678 D27 2.89730 -0.00058 0.00000 -0.04267 -0.04121 2.85610 D28 0.84684 0.00357 0.00000 -0.00411 -0.00428 0.84255 D29 3.13356 -0.00153 0.00000 -0.02744 -0.02766 3.10590 D30 -1.21497 0.00120 0.00000 -0.02424 -0.02301 -1.23798 D31 0.79048 0.00909 0.00000 -0.05683 -0.05685 0.73363 D32 -0.99614 -0.00012 0.00000 -0.12091 -0.12041 -1.11655 D33 -2.50289 -0.02213 0.00000 -0.20915 -0.20995 -2.71284 D34 2.95485 0.01017 0.00000 -0.04002 -0.04001 2.91483 D35 1.16823 0.00096 0.00000 -0.10410 -0.10357 1.06466 D36 -0.33852 -0.02105 0.00000 -0.19234 -0.19311 -0.53163 D37 -1.19285 0.00491 0.00000 -0.05387 -0.05382 -1.24668 D38 -2.97947 -0.00431 0.00000 -0.11794 -0.11738 -3.09685 D39 1.79697 -0.02632 0.00000 -0.20619 -0.20692 1.59004 D40 -1.05785 -0.00464 0.00000 -0.00273 -0.00262 -1.06046 D41 2.10704 -0.00146 0.00000 0.01525 0.01534 2.12239 D42 3.04475 -0.00653 0.00000 -0.02500 -0.02498 3.01977 D43 -0.07354 -0.00335 0.00000 -0.00701 -0.00702 -0.08057 D44 0.83109 0.00565 0.00000 0.00135 0.00136 0.83245 D45 -2.28720 0.00884 0.00000 0.01934 0.01932 -2.26788 D46 -2.65871 -0.01944 0.00000 -0.07219 -0.07226 -2.73097 D47 1.11547 -0.00877 0.00000 -0.04328 -0.04373 1.07174 D48 -0.79056 -0.01018 0.00000 -0.04801 -0.04805 -0.83861 D49 1.59218 -0.01189 0.00000 -0.06854 -0.06812 1.52406 D50 -0.91681 -0.00122 0.00000 -0.03963 -0.03960 -0.95641 D51 -2.82285 -0.00263 0.00000 -0.04435 -0.04391 -2.86676 D52 -0.56780 -0.01022 0.00000 -0.05801 -0.05798 -0.62579 D53 -3.07680 0.00045 0.00000 -0.02909 -0.02946 -3.10626 D54 1.30035 -0.00097 0.00000 -0.03382 -0.03377 1.26658 D55 0.08720 0.00372 0.00000 0.03316 0.03309 0.12030 D56 -3.07935 0.00032 0.00000 0.01391 0.01388 -3.06547 D57 -3.10639 0.00576 0.00000 0.02694 0.02697 -3.07942 D58 0.01024 0.00236 0.00000 0.00769 0.00776 0.01800 D59 0.05055 -0.00020 0.00000 0.01518 0.01497 0.06552 D60 -3.10969 0.00118 0.00000 0.01901 0.01889 -3.09079 D61 -2.59574 0.01496 0.00000 0.01317 0.01332 -2.58242 D62 -0.03556 0.00195 0.00000 -0.02058 -0.02067 -0.05623 D63 1.99152 -0.00820 0.00000 -0.06396 -0.06366 1.92787 D64 0.56904 0.01333 0.00000 0.00863 0.00862 0.57766 D65 3.12922 0.00032 0.00000 -0.02513 -0.02537 3.10386 D66 -1.12688 -0.00984 0.00000 -0.06850 -0.06835 -1.19523 D67 -0.04497 -0.00188 0.00000 -0.00333 -0.00308 -0.04805 D68 3.12904 0.00160 0.00000 0.00533 0.00587 3.13491 D69 2.29659 0.00050 0.00000 -0.02413 -0.02333 2.27326 D70 0.02113 0.00287 0.00000 -0.00959 -0.00988 0.01126 D71 -2.03445 0.00789 0.00000 0.00476 0.00595 -2.02850 D72 -0.88516 -0.00385 0.00000 -0.03507 -0.03469 -0.91985 D73 3.12257 -0.00148 0.00000 -0.02053 -0.02124 3.10133 D74 1.06699 0.00354 0.00000 -0.00618 -0.00542 1.06157 D75 0.04071 -0.00003 0.00000 0.05040 0.05130 0.09200 D76 -2.61897 0.01442 0.00000 0.07815 0.07898 -2.53999 D77 1.67603 0.02351 0.00000 0.12428 0.12462 1.80065 D78 2.66811 -0.01714 0.00000 -0.01007 -0.00961 2.65851 D79 0.00843 -0.00269 0.00000 0.01769 0.01808 0.02651 D80 -1.97975 0.00640 0.00000 0.06381 0.06371 -1.91604 D81 -1.58864 -0.02512 0.00000 -0.02109 -0.02032 -1.60897 D82 2.03486 -0.01067 0.00000 0.00666 0.00737 2.04223 D83 0.04668 -0.00158 0.00000 0.05279 0.05300 0.09968 Item Value Threshold Converged? Maximum Force 0.057809 0.000450 NO RMS Force 0.010654 0.000300 NO Maximum Displacement 0.403120 0.001800 NO RMS Displacement 0.070777 0.001200 NO Predicted change in Energy=-4.473470D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.825410 -0.762724 1.417770 2 6 0 -0.741116 -1.370532 0.006086 3 6 0 -0.773859 1.194890 -0.053716 4 6 0 -0.546154 0.729937 1.461683 5 1 0 -1.894115 -0.897889 1.743010 6 1 0 -0.188155 -1.342393 2.133645 7 1 0 -1.423978 1.078965 2.105273 8 1 0 0.018383 1.671495 1.683022 9 6 0 -1.941710 -0.805757 -0.700444 10 6 0 -1.984854 0.539575 -0.647407 11 1 0 -0.835032 2.302733 -0.161671 12 1 0 -0.725100 -2.489397 0.051695 13 1 0 -2.688403 -1.469513 -1.140339 14 1 0 -2.797257 1.164265 -1.031403 15 6 0 1.208445 0.925350 -1.985305 16 8 0 1.748704 -0.230668 -2.571138 17 6 0 1.373046 -1.367334 -1.837285 18 6 0 0.575056 -0.966912 -0.632809 19 6 0 0.491675 0.553676 -0.724213 20 1 0 1.162758 -1.267274 0.291872 21 1 0 1.137290 0.990140 0.109427 22 8 0 1.421816 1.974448 -2.568013 23 8 0 1.781895 -2.434716 -2.261159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539282 0.000000 3 C 2.449527 2.566328 0.000000 4 C 1.519193 2.562956 1.601394 0.000000 5 H 1.125248 2.137686 2.977067 2.132127 0.000000 6 H 1.120084 2.198423 3.400795 2.207771 1.805680 7 H 2.054936 3.297411 2.257726 1.143068 2.064029 8 H 2.589935 3.555682 1.967500 1.119921 3.203589 9 C 2.394746 1.503191 2.405145 2.996786 2.445653 10 C 2.702822 2.371170 1.499472 2.560147 2.790812 11 H 3.448442 3.678293 1.114770 2.278687 3.872138 12 H 2.204002 1.119909 3.686118 3.519119 2.600008 13 H 3.242564 2.261861 3.456194 4.024591 3.044889 14 H 3.687806 3.424806 2.247432 3.386973 3.572886 15 C 4.308953 3.610748 2.780866 3.872793 5.181739 16 O 4.777085 3.760396 3.838353 4.738436 5.685701 17 C 3.974185 2.804944 3.788841 4.354890 4.869624 18 C 2.491561 1.517698 2.613104 2.919470 3.427257 19 C 2.838258 2.399101 1.569171 2.426169 3.726423 20 H 2.339879 1.927971 3.151535 2.877098 3.403928 21 H 2.938789 3.018586 1.928996 2.174921 3.927170 22 O 5.331848 4.742695 3.427884 4.654047 6.150662 23 O 4.809170 3.555063 4.957693 5.412429 5.648739 6 7 8 9 10 6 H 0.000000 7 H 2.718647 0.000000 8 H 3.054381 1.615485 0.000000 9 C 3.375647 3.419396 3.957227 0.000000 10 C 3.808435 2.860554 3.274919 1.347068 0.000000 11 H 4.355901 2.642631 2.128302 3.343310 2.160268 12 H 2.436892 4.175982 4.530675 2.209185 3.354161 13 H 4.121453 4.315960 5.016372 1.091619 2.185040 14 H 4.807107 3.425188 3.943756 2.173127 1.094390 15 C 4.904987 4.866834 3.928053 3.817208 3.483669 16 O 5.207911 5.800851 4.970926 4.177246 4.270067 17 C 4.266879 5.417701 4.843775 3.548998 4.040743 18 C 2.894261 3.959652 3.554455 2.522828 2.970330 19 C 3.496369 3.457115 2.695979 2.787469 2.477760 20 H 2.285331 3.935031 3.446920 3.291719 3.748921 21 H 3.360799 3.248289 2.047534 3.655322 3.244008 22 O 5.974867 5.544369 4.486948 4.746648 4.165692 23 O 4.938478 6.456725 5.960495 4.353685 5.063497 11 12 13 14 15 11 H 0.000000 12 H 4.798138 0.000000 13 H 4.315393 2.513099 0.000000 14 H 2.429582 4.337762 2.638276 0.000000 15 C 3.065717 4.421365 4.651318 4.124640 0.000000 16 O 4.347338 4.254506 4.823883 4.998238 1.404086 17 C 4.599205 3.038008 4.122080 4.944680 2.303346 18 C 3.591783 2.115872 3.340713 4.009151 2.410619 19 C 2.266232 3.367917 3.792011 3.359205 1.497416 20 H 4.116044 2.261699 4.113828 4.831683 3.161522 21 H 2.384628 3.947025 4.716751 4.100301 2.096942 22 O 3.315361 5.603395 5.549147 4.562691 1.218886 23 O 5.805134 3.411350 4.708654 5.952612 3.419793 16 17 18 19 20 16 O 0.000000 17 C 1.404161 0.000000 18 C 2.382567 1.499296 0.000000 19 C 2.367794 2.388728 1.525613 0.000000 20 H 3.100759 2.141855 1.136066 2.190580 0.000000 21 H 3.008260 3.066424 2.167273 1.141173 2.264917 22 O 2.229216 3.421089 3.621273 2.506662 4.330682 23 O 2.225986 1.219069 2.502484 3.599632 2.874755 21 22 23 21 H 0.000000 22 O 2.866793 0.000000 23 O 4.214834 4.434472 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.201806 -0.884155 -0.776874 2 6 0 1.073870 -1.316204 0.177318 3 6 0 1.284626 1.237446 0.034156 4 6 0 2.175467 0.593143 -1.130206 5 1 0 3.159921 -1.061378 -0.214033 6 1 0 2.225194 -1.544084 -1.681603 7 1 0 3.274594 0.858639 -0.962767 8 1 0 2.030459 1.502885 -1.767046 9 6 0 1.444049 -0.674121 1.485094 10 6 0 1.633156 0.654726 1.371086 11 1 0 1.348992 2.349992 0.062621 12 1 0 0.994797 -2.432294 0.225135 13 1 0 1.582461 -1.282259 2.380997 14 1 0 1.973155 1.318544 2.171983 15 6 0 -1.494561 1.210644 -0.058703 16 8 0 -2.392271 0.135954 0.044327 17 6 0 -1.708166 -1.082511 -0.093557 18 6 0 -0.256114 -0.833666 -0.371960 19 6 0 -0.127347 0.686503 -0.372162 20 1 0 -0.023266 -1.241806 -1.406295 21 1 0 0.066533 1.020985 -1.445852 22 8 0 -1.966046 2.323323 0.100447 23 8 0 -2.390878 -2.089285 -0.013310 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3067285 0.7796421 0.6012146 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.6442129995 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\endo_am1_optfreq no eigen v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 0.008697 0.004637 -0.008062 Ang= 1.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.494294648954E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9990 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 0.033043811 -0.004327328 0.023041233 2 6 -0.019728843 -0.027966000 -0.021200502 3 6 -0.010419811 -0.028011709 -0.021409468 4 6 -0.083386462 0.038091341 -0.041964577 5 1 0.000673280 -0.001311587 0.002997433 6 1 0.001939130 0.001623478 -0.001338075 7 1 -0.003978070 0.000778270 -0.004653858 8 1 0.042922847 -0.032126471 0.023978156 9 6 0.004431717 0.004897928 -0.000399528 10 6 0.002116873 -0.000217744 -0.003288098 11 1 0.005245127 -0.001503065 -0.000381698 12 1 -0.008828721 -0.002173457 0.002254183 13 1 -0.000173149 0.000152430 0.000008819 14 1 0.000146367 -0.000169726 -0.000614978 15 6 -0.020562534 -0.005431574 -0.006806241 16 8 0.000041454 -0.001293895 0.003113410 17 6 -0.019555516 -0.002108977 -0.006729100 18 6 0.001810781 0.019711461 0.033711413 19 6 0.020458361 0.042793600 0.035679393 20 1 0.024843457 0.001710380 -0.007809250 21 1 0.026140505 -0.003609776 -0.009409101 22 8 0.002120333 -0.000262995 0.000531844 23 8 0.000699064 0.000755416 0.000688591 ------------------------------------------------------------------- Cartesian Forces: Max 0.083386462 RMS 0.019385111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046743975 RMS 0.008500707 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.00028 0.00404 0.00688 0.00936 0.01054 Eigenvalues --- 0.01219 0.01350 0.01563 0.02002 0.02610 Eigenvalues --- 0.02982 0.03079 0.03215 0.03357 0.03418 Eigenvalues --- 0.03743 0.04182 0.04208 0.04487 0.04614 Eigenvalues --- 0.05423 0.05567 0.06507 0.06518 0.06987 Eigenvalues --- 0.07827 0.08075 0.09194 0.09668 0.10231 Eigenvalues --- 0.10610 0.10902 0.12880 0.14070 0.17371 Eigenvalues --- 0.18152 0.20003 0.22209 0.22430 0.25337 Eigenvalues --- 0.27047 0.29739 0.30129 0.31009 0.31290 Eigenvalues --- 0.31681 0.32274 0.32927 0.33474 0.33825 Eigenvalues --- 0.34870 0.36314 0.37000 0.38550 0.39048 Eigenvalues --- 0.39404 0.41541 0.42528 0.51505 0.58005 Eigenvalues --- 0.71297 1.18273 1.19263 Eigenvectors required to have negative eigenvalues: D15 D13 D11 D14 D12 1 0.31574 0.30050 0.27903 0.23237 0.21713 D10 D9 D32 D6 D7 1 0.19566 -0.18246 -0.18080 -0.17814 -0.17716 RFO step: Lambda0=1.900279235D-02 Lambda=-8.22523389D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.655 Iteration 1 RMS(Cart)= 0.08133531 RMS(Int)= 0.00628197 Iteration 2 RMS(Cart)= 0.00669173 RMS(Int)= 0.00080597 Iteration 3 RMS(Cart)= 0.00007409 RMS(Int)= 0.00080195 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00080195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90882 0.00664 0.00000 0.00824 0.00807 2.91689 R2 2.87086 0.00165 0.00000 -0.00431 -0.00466 2.86620 R3 2.12641 0.00038 0.00000 0.00577 0.00577 2.13218 R4 2.11665 -0.00059 0.00000 -0.00723 -0.00723 2.10942 R5 2.84062 -0.00120 0.00000 0.00558 0.00589 2.84651 R6 2.11632 0.00214 0.00000 -0.00278 -0.00278 2.11354 R7 2.86803 0.01183 0.00000 0.00463 0.00529 2.87332 R8 3.02620 -0.00551 0.00000 -0.01760 -0.01744 3.00876 R9 2.83359 0.00189 0.00000 0.00450 0.00406 2.83765 R10 2.10661 -0.00174 0.00000 -0.00303 -0.00303 2.10358 R11 2.96530 -0.00865 0.00000 -0.02888 -0.02918 2.93612 R12 2.16008 0.00067 0.00000 -0.01588 -0.01588 2.14421 R13 2.11634 -0.00063 0.00000 -0.00327 -0.00327 2.11307 R14 2.54559 0.00213 0.00000 0.00196 0.00176 2.54735 R15 2.06286 0.00002 0.00000 -0.00010 -0.00010 2.06276 R16 2.06810 0.00001 0.00000 0.00042 0.00042 2.06852 R17 2.65334 0.00270 0.00000 0.00392 0.00328 2.65662 R18 2.82971 -0.00794 0.00000 -0.00518 -0.00494 2.82477 R19 2.30336 -0.00011 0.00000 -0.00101 -0.00101 2.30235 R20 2.65348 0.00232 0.00000 0.00325 0.00264 2.65612 R21 2.83326 -0.00634 0.00000 -0.00152 -0.00133 2.83193 R22 2.30371 -0.00067 0.00000 -0.00053 -0.00053 2.30317 R23 2.88299 -0.00454 0.00000 -0.00701 -0.00598 2.87701 R24 2.14685 0.00604 0.00000 0.00393 0.00393 2.15078 R25 2.15650 0.00653 0.00000 0.00852 0.00852 2.16502 A1 1.98713 -0.00665 0.00000 -0.01490 -0.01645 1.97068 A2 1.84383 -0.00222 0.00000 -0.01596 -0.01601 1.82783 A3 1.92905 0.00677 0.00000 0.03047 0.03047 1.95951 A4 1.85902 0.00034 0.00000 -0.02490 -0.02565 1.83338 A5 1.96647 0.00240 0.00000 0.02354 0.02427 1.99075 A6 1.86863 -0.00099 0.00000 -0.00317 -0.00295 1.86568 A7 1.81209 0.00059 0.00000 -0.02305 -0.02387 1.78823 A8 1.93685 -0.00026 0.00000 0.01501 0.01529 1.95213 A9 1.90556 -0.00082 0.00000 -0.00390 -0.00436 1.90120 A10 1.98879 0.00068 0.00000 0.01016 0.01046 1.99926 A11 1.97671 -0.00890 0.00000 -0.02601 -0.02573 1.95099 A12 1.84464 0.00830 0.00000 0.02690 0.02631 1.87095 A13 1.94187 -0.00962 0.00000 -0.00075 -0.00134 1.94053 A14 1.96924 0.00429 0.00000 0.02296 0.02302 1.99226 A15 1.74267 0.00995 0.00000 -0.00136 -0.00101 1.74165 A16 1.93013 0.00381 0.00000 0.00693 0.00687 1.93701 A17 1.87924 0.00106 0.00000 -0.00608 -0.00599 1.87325 A18 1.99212 -0.00974 0.00000 -0.02397 -0.02420 1.96793 A19 1.80471 0.01066 0.00000 0.01154 0.01006 1.81477 A20 1.74682 0.00288 0.00000 0.04614 0.04408 1.79090 A21 1.91235 -0.00018 0.00000 0.04881 0.04730 1.95965 A22 1.58540 0.03608 0.00000 0.08656 0.08646 1.67186 A23 1.58992 0.00632 0.00000 0.05332 0.04902 1.63894 A24 1.96309 0.00073 0.00000 0.00230 0.00212 1.96521 A25 2.10282 -0.00031 0.00000 -0.00058 -0.00051 2.10232 A26 2.21583 -0.00033 0.00000 -0.00218 -0.00211 2.21371 A27 2.01107 0.00154 0.00000 0.00708 0.00627 2.01734 A28 2.08172 -0.00062 0.00000 -0.00344 -0.00311 2.07860 A29 2.18957 -0.00100 0.00000 -0.00434 -0.00400 2.18557 A30 1.90838 -0.00605 0.00000 -0.00919 -0.00871 1.89967 A31 2.02842 0.00212 0.00000 0.00043 0.00018 2.02859 A32 2.34626 0.00395 0.00000 0.00887 0.00862 2.35488 A33 1.92355 0.00267 0.00000 0.00248 0.00214 1.92569 A34 1.92416 -0.00267 0.00000 -0.00137 -0.00092 1.92324 A35 2.02342 0.00112 0.00000 -0.00158 -0.00186 2.02156 A36 2.33460 0.00142 0.00000 0.00269 0.00248 2.33708 A37 2.38726 -0.01653 0.00000 -0.08997 -0.09026 2.29700 A38 1.81614 0.00939 0.00000 0.03966 0.03838 1.85452 A39 1.60648 0.01499 0.00000 0.06667 0.06753 1.67401 A40 1.82054 -0.00006 0.00000 -0.00331 -0.00383 1.81671 A41 1.88382 -0.00381 0.00000 0.00519 0.00691 1.89073 A42 1.91830 -0.00224 0.00000 -0.00573 -0.00787 1.91043 A43 2.27114 -0.00835 0.00000 -0.02833 -0.03013 2.24100 A44 2.01060 -0.00457 0.00000 -0.02339 -0.02403 1.98657 A45 1.55864 0.02033 0.00000 0.09188 0.09230 1.65094 A46 1.84594 0.00611 0.00000 0.00952 0.00872 1.85466 A47 1.82294 -0.00530 0.00000 -0.01534 -0.01427 1.80867 A48 1.88233 -0.00662 0.00000 -0.01608 -0.01589 1.86644 A49 3.39010 0.04674 0.00000 0.09810 0.09652 3.48663 A50 3.44647 0.02738 0.00000 0.16227 0.16328 3.60975 D1 -1.21975 0.00844 0.00000 -0.05847 -0.05809 -1.27784 D2 2.91978 0.00741 0.00000 -0.06460 -0.06401 2.85577 D3 0.89339 -0.00205 0.00000 -0.10361 -0.10258 0.79082 D4 0.81399 0.00390 0.00000 -0.10684 -0.10682 0.70717 D5 -1.32967 0.00286 0.00000 -0.11297 -0.11274 -1.44241 D6 2.92713 -0.00659 0.00000 -0.15198 -0.15130 2.77583 D7 2.82954 0.00483 0.00000 -0.10443 -0.10445 2.72509 D8 0.68589 0.00380 0.00000 -0.11055 -0.11037 0.57552 D9 -1.34049 -0.00566 0.00000 -0.14956 -0.14894 -1.48943 D10 0.33859 -0.01176 0.00000 0.09241 0.09301 0.43160 D11 2.31232 -0.00784 0.00000 0.16347 0.16363 2.47595 D12 -1.68628 -0.00564 0.00000 0.13591 0.13624 -1.55004 D13 0.28745 -0.00172 0.00000 0.20696 0.20686 0.49431 D14 2.55313 -0.00596 0.00000 0.14235 0.14291 2.69604 D15 -1.75633 -0.00205 0.00000 0.21341 0.21353 -1.54280 D16 0.94773 0.00168 0.00000 -0.01986 -0.01971 0.92803 D17 -2.13997 0.00011 0.00000 -0.01133 -0.01104 -2.15101 D18 3.05679 0.00213 0.00000 -0.01116 -0.01121 3.04558 D19 -0.03091 0.00055 0.00000 -0.00263 -0.00254 -0.03346 D20 -1.11694 0.00685 0.00000 0.01242 0.01179 -1.10515 D21 2.07854 0.00527 0.00000 0.02095 0.02045 2.09899 D22 2.92699 0.00762 0.00000 0.05161 0.05098 2.97796 D23 -1.09285 0.00247 0.00000 -0.00027 -0.00044 -1.09329 D24 0.84646 0.00563 0.00000 0.01794 0.01985 0.86631 D25 -1.34656 0.00261 0.00000 0.00539 0.00481 -1.34175 D26 0.91678 -0.00254 0.00000 -0.04649 -0.04660 0.87018 D27 2.85610 0.00062 0.00000 -0.02828 -0.02632 2.82978 D28 0.84255 0.00372 0.00000 0.02092 0.02009 0.86264 D29 3.10590 -0.00143 0.00000 -0.03096 -0.03132 3.07458 D30 -1.23798 0.00173 0.00000 -0.01275 -0.01103 -1.24901 D31 0.73363 0.00763 0.00000 -0.07289 -0.07285 0.66078 D32 -1.11655 -0.00020 0.00000 -0.14659 -0.14585 -1.26240 D33 -2.71284 -0.01975 0.00000 -0.23515 -0.23613 -2.94897 D34 2.91483 0.00844 0.00000 -0.04660 -0.04648 2.86836 D35 1.06466 0.00061 0.00000 -0.12030 -0.11948 0.94518 D36 -0.53163 -0.01895 0.00000 -0.20886 -0.20976 -0.74139 D37 -1.24668 0.00490 0.00000 -0.06507 -0.06510 -1.31177 D38 -3.09685 -0.00293 0.00000 -0.13877 -0.13810 3.04823 D39 1.59004 -0.02248 0.00000 -0.22733 -0.22838 1.36166 D40 -1.06046 -0.00321 0.00000 0.00449 0.00471 -1.05575 D41 2.12239 -0.00123 0.00000 0.02222 0.02223 2.14462 D42 3.01977 -0.00449 0.00000 -0.03025 -0.03001 2.98976 D43 -0.08057 -0.00251 0.00000 -0.01253 -0.01249 -0.09305 D44 0.83245 0.00449 0.00000 -0.00058 -0.00017 0.83229 D45 -2.26788 0.00648 0.00000 0.01714 0.01735 -2.25053 D46 -2.73097 -0.01728 0.00000 -0.11941 -0.11878 -2.84975 D47 1.07174 -0.00664 0.00000 -0.04230 -0.04306 1.02868 D48 -0.83861 -0.00862 0.00000 -0.06623 -0.06640 -0.90501 D49 1.52406 -0.01139 0.00000 -0.11586 -0.11478 1.40928 D50 -0.95641 -0.00075 0.00000 -0.03875 -0.03906 -0.99547 D51 -2.86676 -0.00273 0.00000 -0.06267 -0.06240 -2.92916 D52 -0.62579 -0.01052 0.00000 -0.10410 -0.10335 -0.72913 D53 -3.10626 0.00013 0.00000 -0.02699 -0.02763 -3.13389 D54 1.26658 -0.00185 0.00000 -0.05092 -0.05097 1.21561 D55 0.12030 0.00203 0.00000 0.03588 0.03583 0.15613 D56 -3.06547 -0.00008 0.00000 0.01695 0.01714 -3.04834 D57 -3.07942 0.00373 0.00000 0.02675 0.02657 -3.05284 D58 0.01800 0.00163 0.00000 0.00782 0.00788 0.02587 D59 0.06552 0.00022 0.00000 0.02419 0.02376 0.08928 D60 -3.09079 0.00135 0.00000 0.03086 0.03046 -3.06033 D61 -2.58242 0.01352 0.00000 0.04357 0.04331 -2.53912 D62 -0.05623 0.00111 0.00000 -0.03619 -0.03622 -0.09245 D63 1.92787 -0.00603 0.00000 -0.05673 -0.05644 1.87142 D64 0.57766 0.01214 0.00000 0.03535 0.03498 0.61264 D65 3.10386 -0.00027 0.00000 -0.04441 -0.04455 3.05931 D66 -1.19523 -0.00741 0.00000 -0.06495 -0.06477 -1.26001 D67 -0.04805 -0.00165 0.00000 -0.00202 -0.00148 -0.04953 D68 3.13491 0.00088 0.00000 0.00319 0.00429 3.13920 D69 2.27326 -0.00012 0.00000 -0.05932 -0.05730 2.21596 D70 0.01126 0.00218 0.00000 -0.02032 -0.02078 -0.00952 D71 -2.02850 0.00649 0.00000 -0.01448 -0.01299 -2.04149 D72 -0.91985 -0.00333 0.00000 -0.06598 -0.06468 -0.98453 D73 3.10133 -0.00102 0.00000 -0.02698 -0.02816 3.07317 D74 1.06157 0.00329 0.00000 -0.02114 -0.02036 1.04121 D75 0.09200 -0.00015 0.00000 0.05255 0.05364 0.14564 D76 -2.53999 0.01239 0.00000 0.12279 0.12467 -2.41531 D77 1.80065 0.01846 0.00000 0.14275 0.14371 1.94436 D78 2.65851 -0.01432 0.00000 -0.03686 -0.03722 2.62128 D79 0.02651 -0.00177 0.00000 0.03338 0.03381 0.06033 D80 -1.91604 0.00429 0.00000 0.05334 0.05285 -1.86318 D81 -1.60897 -0.01978 0.00000 -0.03519 -0.03478 -1.64374 D82 2.04223 -0.00723 0.00000 0.03505 0.03626 2.07848 D83 0.09968 -0.00117 0.00000 0.05500 0.05530 0.15497 Item Value Threshold Converged? Maximum Force 0.046744 0.000450 NO RMS Force 0.008501 0.000300 NO Maximum Displacement 0.392840 0.001800 NO RMS Displacement 0.083121 0.001200 NO Predicted change in Energy=-3.586162D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.893097 -0.773051 1.418755 2 6 0 -0.719419 -1.390144 0.014622 3 6 0 -0.765089 1.193377 -0.036885 4 6 0 -0.546674 0.702949 1.462039 5 1 0 -2.002854 -0.819361 1.617145 6 1 0 -0.396037 -1.380655 2.212339 7 1 0 -1.329286 1.120452 2.169622 8 1 0 0.214870 1.478472 1.724647 9 6 0 -1.893249 -0.820525 -0.738117 10 6 0 -1.956544 0.523650 -0.658793 11 1 0 -0.825213 2.299141 -0.150048 12 1 0 -0.689249 -2.507554 0.051866 13 1 0 -2.614401 -1.482253 -1.221410 14 1 0 -2.767233 1.142112 -1.056874 15 6 0 1.117752 0.937590 -2.017603 16 8 0 1.664445 -0.226482 -2.585402 17 6 0 1.356489 -1.346782 -1.794396 18 6 0 0.605026 -0.923851 -0.568749 19 6 0 0.503696 0.589547 -0.699939 20 1 0 1.233271 -1.184107 0.343911 21 1 0 1.229427 1.040119 0.063530 22 8 0 1.245308 1.962800 -2.663396 23 8 0 1.781986 -2.415083 -2.198283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543554 0.000000 3 C 2.449921 2.584438 0.000000 4 C 1.516726 2.550666 1.592167 0.000000 5 H 1.128301 2.130980 2.884266 2.112332 0.000000 6 H 1.116255 2.221402 3.438146 2.219695 1.803099 7 H 2.083126 3.364380 2.278664 1.134665 2.126452 8 H 2.527947 3.467858 2.035828 1.118190 3.195293 9 C 2.377952 1.506306 2.412524 2.995817 2.357811 10 C 2.669936 2.376252 1.501622 2.553000 2.643050 11 H 3.450234 3.694473 1.113164 2.285659 3.772912 12 H 2.217756 1.118438 3.702772 3.509451 2.650594 13 H 3.230531 2.264335 3.461510 4.031315 2.978390 14 H 3.648146 3.428405 2.247573 3.386542 3.403238 15 C 4.333401 3.594924 2.744770 3.864360 5.102592 16 O 4.782576 3.714437 3.796522 4.704749 5.609098 17 C 3.964107 2.753874 3.747312 4.292761 4.816842 18 C 2.493449 1.520495 2.577353 2.845521 3.404422 19 C 2.880377 2.434294 1.553727 2.406302 3.692789 20 H 2.417788 1.990950 3.129039 2.824783 3.496666 21 H 3.103116 3.115537 2.002914 2.285617 4.039681 22 O 5.359255 4.719552 3.395920 4.670936 6.050951 23 O 4.789082 3.493491 4.917339 5.342541 5.606142 6 7 8 9 10 6 H 0.000000 7 H 2.669890 0.000000 8 H 2.964061 1.646390 0.000000 9 C 3.355678 3.541241 3.974262 0.000000 10 C 3.782189 2.957965 3.362664 1.348000 0.000000 11 H 4.393855 2.650334 2.295594 3.349454 2.165894 12 H 2.454285 4.249349 4.416337 2.218053 3.361439 13 H 4.089265 4.463708 5.044792 1.091566 2.184711 14 H 4.761793 3.532483 4.091813 2.171957 1.094614 15 C 5.055514 4.853276 3.887440 3.714052 3.386592 16 O 5.347524 5.778141 4.856404 4.052473 4.169662 17 C 4.373376 5.386471 4.654999 3.457380 3.970429 18 C 2.990860 3.926756 3.344106 2.506141 2.943639 19 C 3.629405 3.446167 2.598505 2.781206 2.461467 20 H 2.486825 3.900118 3.167476 3.328379 3.754567 21 H 3.622107 3.314979 1.995191 3.722330 3.307401 22 O 6.135592 5.540411 4.533354 4.615641 4.042455 23 O 5.026670 6.423287 5.744998 4.264042 4.998279 11 12 13 14 15 11 H 0.000000 12 H 4.812855 0.000000 13 H 4.318327 2.525606 0.000000 14 H 2.435670 4.343660 2.633955 0.000000 15 C 3.019386 4.406470 4.518686 4.007236 0.000000 16 O 4.302106 4.206941 4.663256 4.883566 1.405821 17 C 4.555925 2.990171 4.014304 4.872743 2.307633 18 C 3.550855 2.137388 3.332040 3.984796 2.413924 19 C 2.234075 3.402994 3.779791 3.336421 1.494803 20 H 4.076073 2.352209 4.164577 4.835031 3.176742 21 H 2.419152 4.033292 4.773724 4.151987 2.086648 22 O 3.273698 5.576669 5.370760 4.399424 1.218350 23 O 5.763390 3.343460 4.599204 5.886582 3.422612 16 17 18 19 20 16 O 0.000000 17 C 1.405560 0.000000 18 C 2.382348 1.498592 0.000000 19 C 2.359705 2.382113 1.522449 0.000000 20 H 3.111885 2.148022 1.138144 2.183519 0.000000 21 H 2.968225 3.027430 2.155651 1.145681 2.241832 22 O 2.230407 3.423574 3.623571 2.508182 4.352823 23 O 2.225681 1.218786 2.502876 3.592612 2.877349 21 22 23 21 H 0.000000 22 O 2.878840 0.000000 23 O 4.166479 4.435112 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.263226 -0.893127 -0.650026 2 6 0 1.065773 -1.312588 0.229018 3 6 0 1.255704 1.251922 -0.028918 4 6 0 2.174711 0.545987 -1.120742 5 1 0 3.152123 -0.919992 0.044383 6 1 0 2.466694 -1.627165 -1.466001 7 1 0 3.253774 0.892140 -1.063607 8 1 0 1.914986 1.243747 -1.955021 9 6 0 1.344654 -0.593257 1.522750 10 6 0 1.548176 0.727717 1.347504 11 1 0 1.297216 2.364130 -0.049017 12 1 0 0.987636 -2.424331 0.322974 13 1 0 1.423452 -1.149016 2.458933 14 1 0 1.847599 1.429924 2.131998 15 6 0 -1.488142 1.198918 -0.076486 16 8 0 -2.362603 0.104594 0.042281 17 6 0 -1.658715 -1.102120 -0.112581 18 6 0 -0.218851 -0.825057 -0.422105 19 6 0 -0.131790 0.694622 -0.451228 20 1 0 0.010538 -1.237902 -1.457631 21 1 0 -0.023547 1.001782 -1.549646 22 8 0 -1.971064 2.298711 0.127516 23 8 0 -2.323702 -2.119733 -0.024859 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3062798 0.7964313 0.6121547 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.8386177601 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\endo_am1_optfreq no eigen v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999866 0.012928 0.007654 -0.006479 Ang= 1.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.847942018089E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9982 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 0.022916680 -0.004987641 0.016417278 2 6 -0.011844811 -0.017095554 -0.016993354 3 6 -0.008894001 -0.024562794 -0.012396576 4 6 -0.058356590 0.039387598 -0.029647370 5 1 0.000568987 -0.002769431 0.005855822 6 1 0.004792797 0.001735171 -0.002375942 7 1 -0.006349297 0.001619520 -0.006546035 8 1 0.028746977 -0.033777019 0.014872803 9 6 0.003413625 0.004230197 -0.000887834 10 6 0.001827909 0.000071634 -0.005451179 11 1 0.003192351 -0.000292160 0.002656217 12 1 -0.007064771 -0.000840136 0.001260382 13 1 -0.000395650 0.000117660 0.000278837 14 1 0.000284111 -0.000089381 -0.000565846 15 6 -0.017486865 -0.009902775 -0.007910661 16 8 0.000176824 -0.001004887 0.001266098 17 6 -0.014153538 0.000147730 -0.006492253 18 6 0.002082503 0.008224344 0.030606594 19 6 0.022467785 0.040086054 0.033219773 20 1 0.016107522 0.001252785 -0.008200699 21 1 0.015287663 -0.001975262 -0.009678851 22 8 0.002420510 0.000244197 0.000671231 23 8 0.000259279 0.000180148 0.000041565 ------------------------------------------------------------------- Cartesian Forces: Max 0.058356590 RMS 0.015368055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035700980 RMS 0.006515331 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- 0.00029 0.00418 0.00692 0.00945 0.01054 Eigenvalues --- 0.01223 0.01354 0.01591 0.01991 0.02605 Eigenvalues --- 0.02970 0.03075 0.03211 0.03354 0.03433 Eigenvalues --- 0.03771 0.04184 0.04216 0.04486 0.04602 Eigenvalues --- 0.05426 0.05518 0.06465 0.06519 0.06924 Eigenvalues --- 0.07805 0.08023 0.09184 0.09629 0.10223 Eigenvalues --- 0.10598 0.10854 0.12815 0.14061 0.17354 Eigenvalues --- 0.18043 0.19894 0.22113 0.22293 0.25266 Eigenvalues --- 0.26962 0.29712 0.30120 0.30984 0.31239 Eigenvalues --- 0.31675 0.32266 0.32912 0.33448 0.33812 Eigenvalues --- 0.34825 0.36297 0.36928 0.38499 0.38998 Eigenvalues --- 0.39334 0.41524 0.42480 0.51483 0.57989 Eigenvalues --- 0.71195 1.18272 1.19260 Eigenvectors required to have negative eigenvalues: D15 D13 D11 D14 D12 1 -0.31246 -0.29089 -0.27547 -0.24045 -0.21888 D10 D9 D7 D6 D32 1 -0.20346 0.18800 0.18033 0.17971 0.17721 RFO step: Lambda0=2.414409148D-02 Lambda=-6.02821055D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.772 Iteration 1 RMS(Cart)= 0.09449389 RMS(Int)= 0.01025026 Iteration 2 RMS(Cart)= 0.01087517 RMS(Int)= 0.00092402 Iteration 3 RMS(Cart)= 0.00019141 RMS(Int)= 0.00090238 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00090238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91689 0.00512 0.00000 0.00838 0.00820 2.92509 R2 2.86620 0.00164 0.00000 -0.00464 -0.00514 2.86106 R3 2.13218 0.00058 0.00000 0.00789 0.00789 2.14007 R4 2.10942 -0.00050 0.00000 -0.00711 -0.00711 2.10231 R5 2.84651 0.00012 0.00000 0.00876 0.00938 2.85588 R6 2.11354 0.00069 0.00000 -0.00434 -0.00434 2.10920 R7 2.87332 0.00669 0.00000 0.00390 0.00450 2.87782 R8 3.00876 -0.00764 0.00000 -0.01977 -0.01962 2.98914 R9 2.83765 0.00184 0.00000 0.00670 0.00634 2.84399 R10 2.10358 -0.00073 0.00000 -0.00118 -0.00118 2.10239 R11 2.93612 -0.00505 0.00000 -0.01151 -0.01193 2.92419 R12 2.14421 0.00089 0.00000 -0.00982 -0.00982 2.13439 R13 2.11307 -0.00036 0.00000 -0.00053 -0.00053 2.11255 R14 2.54735 0.00127 0.00000 0.00266 0.00288 2.55023 R15 2.06276 0.00007 0.00000 -0.00018 -0.00018 2.06258 R16 2.06852 -0.00006 0.00000 0.00035 0.00035 2.06887 R17 2.65662 0.00161 0.00000 0.00292 0.00262 2.65924 R18 2.82477 -0.00324 0.00000 0.00092 0.00110 2.82587 R19 2.30235 0.00010 0.00000 -0.00050 -0.00050 2.30185 R20 2.65612 0.00100 0.00000 0.00115 0.00088 2.65701 R21 2.83193 -0.00246 0.00000 0.00305 0.00312 2.83505 R22 2.30317 -0.00008 0.00000 -0.00007 -0.00007 2.30310 R23 2.87701 -0.00133 0.00000 0.00093 0.00113 2.87814 R24 2.15078 0.00203 0.00000 -0.00371 -0.00371 2.14707 R25 2.16502 0.00246 0.00000 -0.00076 -0.00076 2.16427 A1 1.97068 -0.00512 0.00000 -0.02596 -0.02918 1.94151 A2 1.82783 -0.00078 0.00000 -0.00522 -0.00532 1.82250 A3 1.95951 0.00461 0.00000 0.03753 0.03832 1.99783 A4 1.83338 -0.00045 0.00000 -0.02641 -0.02686 1.80651 A5 1.99075 0.00230 0.00000 0.02801 0.02958 2.02033 A6 1.86568 -0.00102 0.00000 -0.01598 -0.01598 1.84970 A7 1.78823 0.00041 0.00000 -0.02366 -0.02472 1.76350 A8 1.95213 0.00000 0.00000 0.01791 0.01853 1.97066 A9 1.90120 -0.00027 0.00000 0.00027 -0.00051 1.90069 A10 1.99926 0.00070 0.00000 0.01155 0.01199 2.01125 A11 1.95099 -0.00616 0.00000 -0.02888 -0.02844 1.92255 A12 1.87095 0.00487 0.00000 0.02060 0.01998 1.89093 A13 1.94053 -0.00641 0.00000 0.01171 0.01050 1.95103 A14 1.99226 0.00233 0.00000 0.02477 0.02510 2.01736 A15 1.74165 0.00743 0.00000 -0.00592 -0.00569 1.73596 A16 1.93701 0.00285 0.00000 0.00256 0.00240 1.93940 A17 1.87325 0.00017 0.00000 -0.01926 -0.01930 1.85395 A18 1.96793 -0.00646 0.00000 -0.01747 -0.01763 1.95030 A19 1.81477 0.00914 0.00000 0.00722 0.00414 1.81890 A20 1.79090 0.00189 0.00000 0.04556 0.04409 1.83500 A21 1.95965 -0.00219 0.00000 0.04739 0.04622 2.00587 A22 1.67186 0.02657 0.00000 0.08280 0.08325 1.75511 A23 1.63894 0.00509 0.00000 0.03888 0.03401 1.67295 A24 1.96521 0.00092 0.00000 -0.00070 -0.00133 1.96388 A25 2.10232 -0.00034 0.00000 0.00114 0.00142 2.10374 A26 2.21371 -0.00051 0.00000 -0.00113 -0.00086 2.21285 A27 2.01734 0.00078 0.00000 0.00689 0.00551 2.02285 A28 2.07860 -0.00035 0.00000 -0.00425 -0.00365 2.07495 A29 2.18557 -0.00047 0.00000 -0.00363 -0.00298 2.18260 A30 1.89967 -0.00267 0.00000 -0.00356 -0.00346 1.89621 A31 2.02859 0.00072 0.00000 -0.00109 -0.00115 2.02745 A32 2.35488 0.00196 0.00000 0.00470 0.00464 2.35952 A33 1.92569 0.00126 0.00000 0.00004 -0.00038 1.92530 A34 1.92324 -0.00116 0.00000 -0.00018 -0.00021 1.92303 A35 2.02156 0.00037 0.00000 -0.00051 -0.00055 2.02101 A36 2.33708 0.00071 0.00000 0.00066 0.00069 2.33778 A37 2.29700 -0.01234 0.00000 -0.09492 -0.09448 2.20252 A38 1.85452 0.00625 0.00000 0.03910 0.03719 1.89171 A39 1.67401 0.01093 0.00000 0.07027 0.07061 1.74462 A40 1.81671 -0.00003 0.00000 -0.00227 -0.00250 1.81421 A41 1.89073 -0.00176 0.00000 0.00241 0.00385 1.89458 A42 1.91043 -0.00209 0.00000 -0.00318 -0.00543 1.90501 A43 2.24100 -0.00605 0.00000 -0.01802 -0.01934 2.22166 A44 1.98657 -0.00338 0.00000 -0.03271 -0.03385 1.95272 A45 1.65094 0.01449 0.00000 0.09059 0.09084 1.74177 A46 1.85466 0.00261 0.00000 0.00095 -0.00011 1.85455 A47 1.80867 -0.00218 0.00000 -0.01580 -0.01535 1.79332 A48 1.86644 -0.00375 0.00000 -0.00784 -0.00718 1.85926 A49 3.48663 0.03570 0.00000 0.09002 0.08738 3.57401 A50 3.60975 0.02259 0.00000 0.16092 0.16198 3.77173 D1 -1.27784 0.00774 0.00000 -0.08126 -0.08044 -1.35828 D2 2.85577 0.00664 0.00000 -0.08978 -0.08889 2.76688 D3 0.79082 0.00079 0.00000 -0.12626 -0.12509 0.66573 D4 0.70717 0.00435 0.00000 -0.12782 -0.12781 0.57935 D5 -1.44241 0.00325 0.00000 -0.13634 -0.13627 -1.57867 D6 2.77583 -0.00261 0.00000 -0.17282 -0.17246 2.60337 D7 2.72509 0.00493 0.00000 -0.13148 -0.13120 2.59389 D8 0.57552 0.00383 0.00000 -0.14001 -0.13965 0.43586 D9 -1.48943 -0.00203 0.00000 -0.17648 -0.17584 -1.66528 D10 0.43160 -0.00944 0.00000 0.13181 0.13223 0.56383 D11 2.47595 -0.00764 0.00000 0.20454 0.20430 2.68025 D12 -1.55004 -0.00582 0.00000 0.16565 0.16604 -1.38400 D13 0.49431 -0.00402 0.00000 0.23839 0.23811 0.73242 D14 2.69604 -0.00549 0.00000 0.18711 0.18759 2.88363 D15 -1.54280 -0.00369 0.00000 0.25985 0.25967 -1.28313 D16 0.92803 0.00137 0.00000 -0.02392 -0.02411 0.90391 D17 -2.15101 0.00014 0.00000 -0.01272 -0.01268 -2.16369 D18 3.04558 0.00203 0.00000 -0.01164 -0.01173 3.03385 D19 -0.03346 0.00080 0.00000 -0.00044 -0.00030 -0.03376 D20 -1.10515 0.00420 0.00000 0.00181 0.00130 -1.10385 D21 2.09899 0.00297 0.00000 0.01301 0.01274 2.11173 D22 2.97796 0.00622 0.00000 0.03924 0.03919 3.01715 D23 -1.09329 0.00179 0.00000 -0.01019 -0.01003 -1.10332 D24 0.86631 0.00491 0.00000 0.02059 0.02289 0.88920 D25 -1.34175 0.00326 0.00000 -0.00457 -0.00518 -1.34693 D26 0.87018 -0.00118 0.00000 -0.05400 -0.05439 0.81578 D27 2.82978 0.00195 0.00000 -0.02322 -0.02148 2.80830 D28 0.86264 0.00350 0.00000 0.00546 0.00490 0.86754 D29 3.07458 -0.00094 0.00000 -0.04397 -0.04431 3.03026 D30 -1.24901 0.00219 0.00000 -0.01319 -0.01140 -1.26041 D31 0.66078 0.00611 0.00000 -0.10934 -0.10965 0.55113 D32 -1.26240 0.00001 0.00000 -0.18562 -0.18499 -1.44739 D33 -2.94897 -0.01648 0.00000 -0.27026 -0.27163 3.06259 D34 2.86836 0.00648 0.00000 -0.07582 -0.07565 2.79271 D35 0.94518 0.00038 0.00000 -0.15209 -0.15099 0.79419 D36 -0.74139 -0.01611 0.00000 -0.23673 -0.23763 -0.97902 D37 -1.31177 0.00450 0.00000 -0.08880 -0.08867 -1.40045 D38 3.04823 -0.00160 0.00000 -0.16507 -0.16401 2.88422 D39 1.36166 -0.01809 0.00000 -0.24971 -0.25065 1.11101 D40 -1.05575 -0.00202 0.00000 0.02017 0.02089 -1.03487 D41 2.14462 -0.00121 0.00000 0.03778 0.03818 2.18279 D42 2.98976 -0.00230 0.00000 -0.02419 -0.02372 2.96604 D43 -0.09305 -0.00150 0.00000 -0.00658 -0.00643 -0.09948 D44 0.83229 0.00381 0.00000 0.00877 0.00908 0.84136 D45 -2.25053 0.00462 0.00000 0.02638 0.02637 -2.22417 D46 -2.84975 -0.01418 0.00000 -0.13890 -0.13905 -2.98880 D47 1.02868 -0.00449 0.00000 -0.05873 -0.05985 0.96882 D48 -0.90501 -0.00671 0.00000 -0.08719 -0.08726 -0.99227 D49 1.40928 -0.01038 0.00000 -0.14264 -0.14170 1.26758 D50 -0.99547 -0.00068 0.00000 -0.06246 -0.06251 -1.05798 D51 -2.92916 -0.00290 0.00000 -0.09092 -0.08991 -3.01907 D52 -0.72913 -0.00996 0.00000 -0.12130 -0.12100 -0.85013 D53 -3.13389 -0.00027 0.00000 -0.04113 -0.04180 3.10750 D54 1.21561 -0.00249 0.00000 -0.06959 -0.06920 1.14641 D55 0.15613 0.00056 0.00000 0.03988 0.03991 0.19603 D56 -3.04834 -0.00029 0.00000 0.02106 0.02141 -3.02693 D57 -3.05284 0.00189 0.00000 0.02792 0.02770 -3.02514 D58 0.02587 0.00104 0.00000 0.00909 0.00921 0.03508 D59 0.08928 0.00045 0.00000 0.03635 0.03612 0.12540 D60 -3.06033 0.00124 0.00000 0.04114 0.04107 -3.01926 D61 -2.53912 0.01119 0.00000 0.03208 0.03229 -2.50682 D62 -0.09245 0.00041 0.00000 -0.05386 -0.05395 -0.14640 D63 1.87142 -0.00366 0.00000 -0.06877 -0.06822 1.80320 D64 0.61264 0.01021 0.00000 0.02606 0.02603 0.63867 D65 3.05931 -0.00057 0.00000 -0.05987 -0.06020 2.99910 D66 -1.26001 -0.00464 0.00000 -0.07479 -0.07448 -1.33448 D67 -0.04953 -0.00124 0.00000 -0.00345 -0.00302 -0.05255 D68 3.13920 0.00026 0.00000 -0.00289 -0.00193 3.13726 D69 2.21596 -0.00052 0.00000 -0.06207 -0.06051 2.15545 D70 -0.00952 0.00141 0.00000 -0.02960 -0.03004 -0.03956 D71 -2.04149 0.00459 0.00000 -0.02592 -0.02431 -2.06579 D72 -0.98453 -0.00243 0.00000 -0.06283 -0.06193 -1.04646 D73 3.07317 -0.00051 0.00000 -0.03036 -0.03146 3.04172 D74 1.04121 0.00268 0.00000 -0.02668 -0.02572 1.01549 D75 0.14564 -0.00036 0.00000 0.07660 0.07784 0.22348 D76 -2.41531 0.01029 0.00000 0.14412 0.14528 -2.27004 D77 1.94436 0.01321 0.00000 0.16484 0.16558 2.10994 D78 2.62128 -0.01157 0.00000 -0.01818 -0.01778 2.60350 D79 0.06033 -0.00092 0.00000 0.04935 0.04966 0.10999 D80 -1.86318 0.00200 0.00000 0.07007 0.06996 -1.79322 D81 -1.64374 -0.01455 0.00000 -0.01799 -0.01704 -1.66078 D82 2.07848 -0.00390 0.00000 0.04953 0.05040 2.12889 D83 0.15497 -0.00098 0.00000 0.07026 0.07070 0.22568 Item Value Threshold Converged? Maximum Force 0.035701 0.000450 NO RMS Force 0.006515 0.000300 NO Maximum Displacement 0.491774 0.001800 NO RMS Displacement 0.098684 0.001200 NO Predicted change in Energy=-2.160103D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.971115 -0.782016 1.414255 2 6 0 -0.692366 -1.401226 0.023269 3 6 0 -0.761725 1.197813 -0.002396 4 6 0 -0.529707 0.665189 1.468837 5 1 0 -2.100182 -0.716532 1.472711 6 1 0 -0.656273 -1.416154 2.272383 7 1 0 -1.182747 1.143218 2.256701 8 1 0 0.402426 1.218387 1.742382 9 6 0 -1.834278 -0.827149 -0.783205 10 6 0 -1.926300 0.514190 -0.666753 11 1 0 -0.832451 2.303099 -0.107673 12 1 0 -0.639394 -2.515868 0.046556 13 1 0 -2.520194 -1.485243 -1.319618 14 1 0 -2.734798 1.127073 -1.078208 15 6 0 1.010420 0.934546 -2.057834 16 8 0 1.580862 -0.235871 -2.591641 17 6 0 1.350916 -1.325961 -1.733887 18 6 0 0.636535 -0.869043 -0.496303 19 6 0 0.511994 0.637804 -0.679541 20 1 0 1.298298 -1.081760 0.402433 21 1 0 1.312436 1.114298 -0.013273 22 8 0 1.030718 1.917924 -2.776369 23 8 0 1.800850 -2.396355 -2.104245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547891 0.000000 3 C 2.443454 2.600091 0.000000 4 C 1.514008 2.527092 1.581786 0.000000 5 H 1.132474 2.133456 2.762631 2.091784 0.000000 6 H 1.112493 2.249454 3.466780 2.234657 1.792713 7 H 2.112115 3.420949 2.298643 1.129470 2.216980 8 H 2.448651 3.319080 2.097598 1.117912 3.174852 9 C 2.361338 1.511267 2.420848 3.000111 2.274224 10 C 2.631183 2.380660 1.504974 2.556172 2.474312 11 H 3.442881 3.709285 1.112539 2.293423 3.636335 12 H 2.233133 1.116143 3.716018 3.486264 2.721292 13 H 3.219974 2.269661 3.467864 4.044981 2.926504 14 H 3.601050 3.431774 2.248420 3.400470 3.210732 15 C 4.350686 3.561783 2.726652 3.857713 4.986648 16 O 4.781011 3.655594 3.774567 4.664107 5.504551 17 C 3.949494 2.695971 3.718971 4.214126 4.750132 18 C 2.498468 1.522876 2.543809 2.752410 3.374892 19 C 2.932488 2.470236 1.547415 2.387764 3.645529 20 H 2.502771 2.051479 3.099037 2.744202 3.581697 21 H 3.293698 3.216897 2.075869 2.406623 4.148017 22 O 5.371996 4.671589 3.380286 4.693191 5.898947 23 O 4.761274 3.425306 4.889029 5.250853 5.552880 6 7 8 9 10 6 H 0.000000 7 H 2.613007 0.000000 8 H 2.888347 1.668217 0.000000 9 C 3.327348 3.680743 3.945333 0.000000 10 C 3.738679 3.081418 3.423856 1.349525 0.000000 11 H 4.419112 2.656745 2.474717 3.355362 2.170086 12 H 2.482733 4.309163 4.231533 2.228906 3.368410 13 H 4.047400 4.635475 5.022665 1.091470 2.185560 14 H 4.691985 3.678415 4.219743 2.171853 1.094801 15 C 5.201388 4.844454 3.858998 3.580581 3.276604 16 O 5.482387 5.748551 4.720946 3.909377 4.070377 17 C 4.481868 5.333018 4.411098 3.361260 3.907055 18 C 3.104240 3.864972 3.069834 2.487767 2.917278 19 C 3.781197 3.427697 2.492949 2.768000 2.441459 20 H 2.725596 3.813714 2.808687 3.359106 3.753431 21 H 3.937413 3.373359 1.980221 3.776747 3.358061 22 O 6.281075 5.552602 4.615540 4.440307 3.894214 23 O 5.114012 6.359897 5.460631 4.173932 4.942601 11 12 13 14 15 11 H 0.000000 12 H 4.825298 0.000000 13 H 4.320743 2.542838 0.000000 14 H 2.438011 4.350497 2.632209 0.000000 15 C 3.012016 4.365284 4.343453 3.876002 0.000000 16 O 4.294246 4.133764 4.471871 4.772108 1.407207 17 C 4.536711 2.923558 3.896471 4.810441 2.308846 18 C 3.517306 2.152841 3.320013 3.960931 2.414768 19 C 2.215349 3.434903 3.756487 3.307563 1.495385 20 H 4.032068 2.436794 4.208223 4.830848 3.193944 21 H 2.454119 4.122053 4.811777 4.185014 2.074549 22 O 3.277452 5.515133 5.129585 4.205746 1.218087 23 O 5.745037 3.254999 4.485219 5.834329 3.423717 16 17 18 19 20 16 O 0.000000 17 C 1.406027 0.000000 18 C 2.383926 1.500243 0.000000 19 C 2.358371 2.381556 1.523048 0.000000 20 H 3.124076 2.150876 1.136180 2.178496 0.000000 21 H 2.922840 2.986111 2.150302 1.145280 2.235102 22 O 2.230610 3.422293 3.622329 2.510870 4.378868 23 O 2.225677 1.218749 2.504754 3.591247 2.874745 21 22 23 21 H 0.000000 22 O 2.891346 0.000000 23 O 4.115265 4.433719 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.317677 -0.908804 -0.486126 2 6 0 1.044803 -1.297997 0.303991 3 6 0 1.249940 1.258693 -0.122308 4 6 0 2.169849 0.454834 -1.127110 5 1 0 3.104636 -0.742413 0.311060 6 1 0 2.714540 -1.712347 -1.145262 7 1 0 3.223416 0.849309 -1.227548 8 1 0 1.804433 0.855480 -2.104699 9 6 0 1.223618 -0.479918 1.562045 10 6 0 1.463967 0.822327 1.302025 11 1 0 1.293055 2.366699 -0.212893 12 1 0 0.950889 -2.398955 0.461620 13 1 0 1.222748 -0.961535 2.541510 14 1 0 1.724990 1.575596 2.052386 15 6 0 -1.475648 1.186227 -0.098823 16 8 0 -2.331518 0.077180 0.034341 17 6 0 -1.610067 -1.118502 -0.129258 18 6 0 -0.179040 -0.817796 -0.464620 19 6 0 -0.131790 0.702558 -0.541866 20 1 0 0.050571 -1.250376 -1.489831 21 1 0 -0.120508 0.972045 -1.654933 22 8 0 -1.962461 2.273786 0.154089 23 8 0 -2.257098 -2.146370 -0.028319 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3079240 0.8149047 0.6253059 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.2989533069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\endo_am1_optfreq no eigen v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999758 0.019782 0.008325 -0.004861 Ang= 2.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.105917625868 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9978 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 0.012892118 -0.004708169 0.009508211 2 6 -0.008217479 -0.007111320 -0.012429725 3 6 -0.003836691 -0.020703577 -0.008932205 4 6 -0.036435921 0.035674106 -0.014365231 5 1 -0.000270053 -0.004894378 0.008967157 6 1 0.008790810 0.001165796 -0.002725472 7 1 -0.008675326 0.002533789 -0.008462941 8 1 0.015676263 -0.029979194 0.006705528 9 6 0.002748946 0.003510788 -0.000916012 10 6 0.001624828 0.000582760 -0.007141315 11 1 0.001682015 0.000105239 0.005131377 12 1 -0.005945702 -0.000261442 0.000673369 13 1 -0.000486860 0.000087562 0.000515581 14 1 0.000519480 -0.000042570 -0.000640032 15 6 -0.015282965 -0.012156935 -0.007365296 16 8 -0.000601475 -0.000729664 0.000333060 17 6 -0.009711191 0.002202373 -0.006128492 18 6 0.004019982 -0.000872918 0.024331853 19 6 0.023255236 0.034775588 0.026125395 20 1 0.009414722 0.000077784 -0.006648278 21 1 0.006279792 0.000101101 -0.007152207 22 8 0.002771194 0.000617100 0.000849075 23 8 -0.000211723 0.000026182 -0.000233398 ------------------------------------------------------------------- Cartesian Forces: Max 0.036435921 RMS 0.011673454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024866231 RMS 0.004865387 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- 0.00158 0.00426 0.00691 0.00941 0.01050 Eigenvalues --- 0.01215 0.01344 0.01576 0.01974 0.02596 Eigenvalues --- 0.02964 0.03079 0.03232 0.03349 0.03422 Eigenvalues --- 0.03768 0.04173 0.04214 0.04477 0.04581 Eigenvalues --- 0.05405 0.05459 0.06381 0.06489 0.06855 Eigenvalues --- 0.07766 0.07938 0.09165 0.09562 0.10208 Eigenvalues --- 0.10580 0.10787 0.12716 0.14048 0.17326 Eigenvalues --- 0.17842 0.19709 0.21929 0.22083 0.25121 Eigenvalues --- 0.26820 0.29661 0.30099 0.30937 0.31160 Eigenvalues --- 0.31665 0.32246 0.32877 0.33398 0.33783 Eigenvalues --- 0.34732 0.36256 0.36791 0.38398 0.38903 Eigenvalues --- 0.39222 0.41498 0.42397 0.51410 0.57949 Eigenvalues --- 0.70998 1.18271 1.19253 Eigenvectors required to have negative eigenvalues: D15 D13 D11 D14 D12 1 0.30739 0.27858 0.26834 0.23214 0.20332 D10 D9 A49 D32 D8 1 0.19308 -0.18978 -0.18691 -0.17997 -0.17756 RFO step: Lambda0=2.851187551D-02 Lambda=-4.10618541D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.863 Iteration 1 RMS(Cart)= 0.10012926 RMS(Int)= 0.01660654 Iteration 2 RMS(Cart)= 0.01740169 RMS(Int)= 0.00108579 Iteration 3 RMS(Cart)= 0.00050912 RMS(Int)= 0.00094981 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00094981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92509 0.00429 0.00000 0.00856 0.00823 2.93332 R2 2.86106 0.00182 0.00000 -0.00919 -0.00952 2.85154 R3 2.14007 0.00045 0.00000 0.00895 0.00895 2.14902 R4 2.10231 -0.00028 0.00000 -0.00497 -0.00497 2.09734 R5 2.85588 0.00069 0.00000 0.00935 0.01052 2.86641 R6 2.10920 -0.00001 0.00000 -0.00500 -0.00500 2.10421 R7 2.87782 0.00413 0.00000 0.00961 0.00987 2.88769 R8 2.98914 -0.00676 0.00000 0.02370 0.02379 3.01293 R9 2.84399 0.00195 0.00000 0.00909 0.00854 2.85252 R10 2.10239 -0.00049 0.00000 -0.00088 -0.00088 2.10151 R11 2.92419 -0.00343 0.00000 -0.01779 -0.01812 2.90607 R12 2.13439 0.00018 0.00000 -0.01971 -0.01971 2.11468 R13 2.11255 -0.00012 0.00000 0.00187 0.00187 2.11441 R14 2.55023 0.00054 0.00000 0.00346 0.00412 2.55435 R15 2.06258 0.00000 0.00000 -0.00061 -0.00061 2.06197 R16 2.06887 -0.00017 0.00000 -0.00003 -0.00003 2.06884 R17 2.65924 0.00036 0.00000 0.00151 0.00179 2.66102 R18 2.82587 -0.00080 0.00000 0.00445 0.00435 2.83022 R19 2.30185 0.00004 0.00000 -0.00011 -0.00011 2.30174 R20 2.65701 -0.00003 0.00000 0.00026 0.00067 2.65768 R21 2.83505 -0.00038 0.00000 0.00513 0.00509 2.84014 R22 2.30310 -0.00003 0.00000 0.00006 0.00006 2.30316 R23 2.87814 0.00111 0.00000 0.01038 0.00933 2.88747 R24 2.14707 0.00021 0.00000 -0.00741 -0.00741 2.13966 R25 2.16427 0.00027 0.00000 -0.00503 -0.00503 2.15924 A1 1.94151 -0.00378 0.00000 -0.03348 -0.03790 1.90361 A2 1.82250 0.00032 0.00000 0.01091 0.01054 1.83304 A3 1.99783 0.00271 0.00000 0.03970 0.04140 2.03924 A4 1.80651 -0.00056 0.00000 -0.02418 -0.02370 1.78282 A5 2.02033 0.00212 0.00000 0.03374 0.03560 2.05593 A6 1.84970 -0.00118 0.00000 -0.03703 -0.03724 1.81246 A7 1.76350 0.00110 0.00000 -0.01534 -0.01630 1.74720 A8 1.97066 -0.00029 0.00000 0.01925 0.02033 1.99099 A9 1.90069 0.00026 0.00000 0.00166 0.00018 1.90087 A10 2.01125 0.00064 0.00000 0.01484 0.01498 2.02623 A11 1.92255 -0.00432 0.00000 -0.03244 -0.03199 1.89056 A12 1.89093 0.00231 0.00000 0.00919 0.00908 1.90001 A13 1.95103 -0.00395 0.00000 0.01924 0.01760 1.96863 A14 2.01736 0.00045 0.00000 0.01426 0.01494 2.03230 A15 1.73596 0.00567 0.00000 -0.00683 -0.00686 1.72910 A16 1.93940 0.00214 0.00000 -0.00484 -0.00442 1.93498 A17 1.85395 -0.00046 0.00000 -0.03149 -0.03171 1.82224 A18 1.95030 -0.00383 0.00000 0.00543 0.00545 1.95575 A19 1.81890 0.00768 0.00000 -0.00745 -0.01144 1.80747 A20 1.83500 0.00117 0.00000 0.06424 0.06284 1.89784 A21 2.00587 -0.00329 0.00000 0.05879 0.05794 2.06381 A22 1.75511 0.01719 0.00000 0.02993 0.03086 1.78597 A23 1.67295 0.00438 0.00000 0.04783 0.04376 1.71671 A24 1.96388 0.00094 0.00000 -0.00423 -0.00471 1.95916 A25 2.10374 -0.00035 0.00000 0.00351 0.00374 2.10748 A26 2.21285 -0.00051 0.00000 0.00011 0.00031 2.21316 A27 2.02285 0.00033 0.00000 0.00600 0.00412 2.02697 A28 2.07495 -0.00020 0.00000 -0.00465 -0.00375 2.07120 A29 2.18260 -0.00011 0.00000 -0.00214 -0.00119 2.18141 A30 1.89621 -0.00061 0.00000 -0.00104 -0.00184 1.89437 A31 2.02745 -0.00007 0.00000 -0.00098 -0.00059 2.02686 A32 2.35952 0.00068 0.00000 0.00204 0.00243 2.36195 A33 1.92530 0.00054 0.00000 -0.00124 -0.00189 1.92341 A34 1.92303 -0.00009 0.00000 -0.00035 -0.00111 1.92192 A35 2.02101 -0.00012 0.00000 0.00082 0.00117 2.02218 A36 2.33778 0.00019 0.00000 -0.00006 0.00031 2.33808 A37 2.20252 -0.00813 0.00000 -0.07629 -0.07494 2.12759 A38 1.89171 0.00356 0.00000 0.03279 0.03063 1.92234 A39 1.74462 0.00694 0.00000 0.06037 0.06020 1.80482 A40 1.81421 -0.00038 0.00000 -0.00234 -0.00232 1.81189 A41 1.89458 -0.00005 0.00000 -0.00673 -0.00607 1.88851 A42 1.90501 -0.00151 0.00000 -0.00104 -0.00258 1.90243 A43 2.22166 -0.00493 0.00000 -0.00406 -0.00421 2.21745 A44 1.95272 -0.00211 0.00000 -0.03774 -0.03917 1.91356 A45 1.74177 0.00902 0.00000 0.08442 0.08447 1.82625 A46 1.85455 0.00050 0.00000 -0.00714 -0.00834 1.84621 A47 1.79332 0.00032 0.00000 -0.02092 -0.02133 1.77198 A48 1.85926 -0.00134 0.00000 -0.00373 -0.00268 1.85658 A49 3.57401 0.02487 0.00000 0.02248 0.01943 3.59344 A50 3.77173 0.01747 0.00000 0.18833 0.18934 3.96107 D1 -1.35828 0.00740 0.00000 -0.09206 -0.09117 -1.44945 D2 2.76688 0.00607 0.00000 -0.11005 -0.10923 2.65764 D3 0.66573 0.00317 0.00000 -0.13521 -0.13441 0.53132 D4 0.57935 0.00531 0.00000 -0.12857 -0.12877 0.45058 D5 -1.57867 0.00399 0.00000 -0.14655 -0.14683 -1.72551 D6 2.60337 0.00108 0.00000 -0.17172 -0.17201 2.43136 D7 2.59389 0.00545 0.00000 -0.14656 -0.14618 2.44771 D8 0.43586 0.00412 0.00000 -0.16454 -0.16424 0.27162 D9 -1.66528 0.00121 0.00000 -0.18971 -0.18942 -1.85470 D10 0.56383 -0.00829 0.00000 0.14578 0.14506 0.70889 D11 2.68025 -0.00787 0.00000 0.23852 0.23785 2.91810 D12 -1.38400 -0.00682 0.00000 0.15945 0.15919 -1.22481 D13 0.73242 -0.00640 0.00000 0.25219 0.25197 0.98440 D14 2.88363 -0.00607 0.00000 0.20343 0.20310 3.08673 D15 -1.28313 -0.00565 0.00000 0.29618 0.29588 -0.98725 D16 0.90391 0.00151 0.00000 -0.01759 -0.01841 0.88550 D17 -2.16369 0.00039 0.00000 -0.00934 -0.00993 -2.17362 D18 3.03385 0.00224 0.00000 0.00337 0.00327 3.03712 D19 -0.03376 0.00112 0.00000 0.01162 0.01175 -0.02200 D20 -1.10385 0.00233 0.00000 0.00070 0.00068 -1.10318 D21 2.11173 0.00122 0.00000 0.00895 0.00916 2.12089 D22 3.01715 0.00490 0.00000 0.01372 0.01456 3.03172 D23 -1.10332 0.00099 0.00000 -0.02171 -0.02126 -1.12457 D24 0.88920 0.00362 0.00000 0.01509 0.01702 0.90622 D25 -1.34693 0.00418 0.00000 -0.01961 -0.01975 -1.36668 D26 0.81578 0.00028 0.00000 -0.05503 -0.05557 0.76021 D27 2.80830 0.00290 0.00000 -0.01824 -0.01729 2.79101 D28 0.86754 0.00365 0.00000 -0.01665 -0.01647 0.85107 D29 3.03026 -0.00026 0.00000 -0.05208 -0.05229 2.97797 D30 -1.26041 0.00236 0.00000 -0.01528 -0.01401 -1.27442 D31 0.55113 0.00503 0.00000 -0.13142 -0.13178 0.41935 D32 -1.44739 0.00042 0.00000 -0.23312 -0.23310 -1.68049 D33 3.06259 -0.01244 0.00000 -0.31975 -0.32112 2.74147 D34 2.79271 0.00481 0.00000 -0.10776 -0.10741 2.68530 D35 0.79419 0.00020 0.00000 -0.20945 -0.20873 0.58545 D36 -0.97902 -0.01266 0.00000 -0.29608 -0.29676 -1.27578 D37 -1.40045 0.00408 0.00000 -0.09901 -0.09832 -1.49877 D38 2.88422 -0.00053 0.00000 -0.20070 -0.19964 2.68458 D39 1.11101 -0.01339 0.00000 -0.28733 -0.28767 0.82334 D40 -1.03487 -0.00099 0.00000 0.04293 0.04402 -0.99085 D41 2.18279 -0.00121 0.00000 0.05376 0.05448 2.23728 D42 2.96604 -0.00007 0.00000 0.01106 0.01168 2.97772 D43 -0.09948 -0.00029 0.00000 0.02189 0.02214 -0.07734 D44 0.84136 0.00365 0.00000 0.02722 0.02708 0.86844 D45 -2.22417 0.00343 0.00000 0.03805 0.03754 -2.18662 D46 -2.98880 -0.01091 0.00000 -0.14291 -0.14404 -3.13284 D47 0.96882 -0.00256 0.00000 -0.07130 -0.07235 0.89647 D48 -0.99227 -0.00486 0.00000 -0.09646 -0.09636 -1.08863 D49 1.26758 -0.00875 0.00000 -0.15081 -0.15041 1.11717 D50 -1.05798 -0.00040 0.00000 -0.07920 -0.07872 -1.13670 D51 -3.01907 -0.00270 0.00000 -0.10435 -0.10273 -3.12180 D52 -0.85013 -0.00884 0.00000 -0.12777 -0.12809 -0.97822 D53 3.10750 -0.00049 0.00000 -0.05615 -0.05641 3.05109 D54 1.14641 -0.00279 0.00000 -0.08131 -0.08042 1.06599 D55 0.19603 -0.00062 0.00000 0.03182 0.03176 0.22779 D56 -3.02693 -0.00039 0.00000 0.02014 0.02045 -3.00648 D57 -3.02514 0.00060 0.00000 0.02310 0.02280 -3.00234 D58 0.03508 0.00083 0.00000 0.01143 0.01149 0.04657 D59 0.12540 0.00064 0.00000 0.05809 0.05825 0.18365 D60 -3.01926 0.00100 0.00000 0.06126 0.06177 -2.95749 D61 -2.50682 0.00855 0.00000 0.00189 0.00287 -2.50396 D62 -0.14640 -0.00022 0.00000 -0.07786 -0.07794 -0.22434 D63 1.80320 -0.00139 0.00000 -0.09299 -0.09210 1.71110 D64 0.63867 0.00809 0.00000 -0.00214 -0.00162 0.63705 D65 2.99910 -0.00068 0.00000 -0.08189 -0.08243 2.91668 D66 -1.33448 -0.00185 0.00000 -0.09701 -0.09659 -1.43107 D67 -0.05255 -0.00079 0.00000 -0.01340 -0.01332 -0.06587 D68 3.13726 -0.00035 0.00000 -0.02061 -0.02029 3.11697 D69 2.15545 -0.00126 0.00000 -0.05200 -0.05186 2.10359 D70 -0.03956 0.00061 0.00000 -0.03487 -0.03506 -0.07462 D71 -2.06579 0.00255 0.00000 -0.02956 -0.02833 -2.09413 D72 -1.04646 -0.00183 0.00000 -0.04294 -0.04311 -1.08957 D73 3.04172 0.00004 0.00000 -0.02582 -0.02631 3.01541 D74 1.01549 0.00198 0.00000 -0.02050 -0.01959 0.99590 D75 0.22348 -0.00098 0.00000 0.09005 0.09104 0.31452 D76 -2.27004 0.00792 0.00000 0.14182 0.14175 -2.12829 D77 2.10994 0.00790 0.00000 0.16976 0.17002 2.27996 D78 2.60350 -0.00907 0.00000 0.01467 0.01580 2.61930 D79 0.10999 -0.00017 0.00000 0.06644 0.06650 0.17649 D80 -1.79322 -0.00018 0.00000 0.09438 0.09478 -1.69845 D81 -1.66078 -0.00998 0.00000 0.00531 0.00655 -1.65423 D82 2.12889 -0.00108 0.00000 0.05707 0.05725 2.18614 D83 0.22568 -0.00110 0.00000 0.08502 0.08553 0.31121 Item Value Threshold Converged? Maximum Force 0.024866 0.000450 NO RMS Force 0.004865 0.000300 NO Maximum Displacement 0.597953 0.001800 NO RMS Displacement 0.109364 0.001200 NO Predicted change in Energy=-4.625876D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.052648 -0.788341 1.408105 2 6 0 -0.673218 -1.402053 0.033748 3 6 0 -0.762825 1.206814 0.036030 4 6 0 -0.499119 0.612931 1.491982 5 1 0 -2.172544 -0.600055 1.347830 6 1 0 -0.940864 -1.443061 2.297285 7 1 0 -0.964410 1.131421 2.367722 8 1 0 0.565565 0.901963 1.678656 9 6 0 -1.777782 -0.823700 -0.830104 10 6 0 -1.896214 0.514576 -0.681465 11 1 0 -0.863851 2.311865 -0.037198 12 1 0 -0.586989 -2.512189 0.040244 13 1 0 -2.424575 -1.475761 -1.419242 14 1 0 -2.697717 1.125208 -1.109570 15 6 0 0.896472 0.917719 -2.096231 16 8 0 1.526024 -0.247378 -2.574879 17 6 0 1.366528 -1.298711 -1.654460 18 6 0 0.657037 -0.805876 -0.424597 19 6 0 0.505007 0.694935 -0.667879 20 1 0 1.337945 -0.967953 0.465406 21 1 0 1.366984 1.200075 -0.113438 22 8 0 0.793718 1.836390 -2.889376 23 8 0 1.851400 -2.368456 -1.979985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552246 0.000000 3 C 2.438694 2.610407 0.000000 4 C 1.508971 2.493375 1.594376 0.000000 5 H 1.137212 2.148951 2.640625 2.071827 0.000000 6 H 1.109863 2.279675 3.488096 2.251834 1.768943 7 H 2.148055 3.456981 2.341603 1.119039 2.344733 8 H 2.355619 3.090113 2.134426 1.118900 3.140500 9 C 2.353008 1.516836 2.429674 3.015124 2.224692 10 C 2.602978 2.383424 1.509491 2.585618 2.331695 11 H 3.425758 3.719484 1.112073 2.314692 3.479979 12 H 2.249341 1.113499 3.723160 3.446976 2.807138 13 H 3.216927 2.276809 3.474973 4.067584 2.913257 14 H 3.564633 3.434067 2.250082 3.444465 3.048139 15 C 4.357761 3.518818 2.717238 3.862104 4.856341 16 O 4.775599 3.602065 3.764353 4.623926 5.402910 17 C 3.936012 2.649771 3.697236 4.127361 4.693282 18 C 2.506417 1.528099 2.505815 2.650092 3.345203 19 C 2.989332 2.505564 1.537825 2.383274 3.592959 20 H 2.576020 2.102273 3.054048 2.632082 3.638345 21 H 3.481883 3.309858 2.135058 2.530702 4.231315 22 O 5.363452 4.602615 3.373010 4.729121 5.717420 23 O 4.733858 3.370869 4.866318 5.144723 5.513051 6 7 8 9 10 6 H 0.000000 7 H 2.575554 0.000000 8 H 2.855025 1.693601 0.000000 9 C 3.296150 3.835383 3.842274 0.000000 10 C 3.690256 3.247507 3.432287 1.351703 0.000000 11 H 4.422128 2.680895 2.641062 3.360913 2.170507 12 H 2.522399 4.339989 3.958436 2.241984 3.375832 13 H 4.001879 4.823958 4.918483 1.091149 2.187445 14 H 4.614022 3.885351 4.298029 2.173160 1.094785 15 C 5.315268 4.841015 3.789396 3.433257 3.156450 16 O 5.590454 5.703740 4.509549 3.780413 3.984633 17 C 4.578338 5.245642 4.073595 3.285100 3.857487 18 C 3.219928 3.765535 2.710859 2.468420 2.885942 19 C 3.931128 3.400673 2.356429 2.746578 2.408022 20 H 2.962175 3.650619 2.359054 3.377412 3.738046 21 H 4.257220 3.405329 1.985635 3.807733 3.382458 22 O 6.376914 5.587940 4.668204 4.234299 3.722606 23 O 5.191160 6.251439 5.072936 4.108462 4.903329 11 12 13 14 15 11 H 0.000000 12 H 4.832613 0.000000 13 H 4.323426 2.565347 0.000000 14 H 2.433352 4.359806 2.633541 0.000000 15 C 3.046637 4.304585 4.149266 3.732928 0.000000 16 O 4.324471 4.053771 4.295539 4.676656 1.408152 17 C 4.541628 2.856707 3.802516 4.763441 2.308393 18 C 3.490485 2.162217 3.306719 3.930986 2.412980 19 C 2.210428 3.461147 3.722756 3.261544 1.497688 20 H 3.982176 2.504156 4.238670 4.811283 3.211331 21 H 2.493695 4.197920 4.820906 4.185652 2.057322 22 O 3.332947 5.422100 4.846550 3.982915 1.218028 23 O 5.749123 3.169815 4.404010 5.801533 3.424084 16 17 18 19 20 16 O 0.000000 17 C 1.406382 0.000000 18 C 2.385534 1.502939 0.000000 19 C 2.359466 2.385411 1.527984 0.000000 20 H 3.130165 2.145705 1.132259 2.177916 0.000000 21 H 2.859914 2.935759 2.150508 1.142618 2.244159 22 O 2.230979 3.417892 3.615991 2.514224 4.406255 23 O 2.226823 1.218780 2.507468 3.594269 2.864435 21 22 23 21 H 0.000000 22 O 2.905058 0.000000 23 O 4.056239 4.430171 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.361230 -0.918157 -0.302779 2 6 0 1.025025 -1.263530 0.407672 3 6 0 1.253773 1.253788 -0.244253 4 6 0 2.163362 0.311978 -1.154020 5 1 0 3.042237 -0.531538 0.521846 6 1 0 2.929184 -1.764981 -0.741086 7 1 0 3.165787 0.692702 -1.474087 8 1 0 1.645608 0.364320 -2.144539 9 6 0 1.105350 -0.325008 1.596586 10 6 0 1.382052 0.945657 1.227876 11 1 0 1.334029 2.347556 -0.428468 12 1 0 0.902706 -2.344654 0.644506 13 1 0 1.024026 -0.707047 2.615428 14 1 0 1.605178 1.765237 1.918570 15 6 0 -1.459668 1.169943 -0.127670 16 8 0 -2.304506 0.051621 0.008332 17 6 0 -1.565212 -1.136020 -0.136110 18 6 0 -0.136968 -0.817427 -0.478809 19 6 0 -0.128810 0.702896 -0.631408 20 1 0 0.100331 -1.289711 -1.480132 21 1 0 -0.221038 0.914812 -1.750408 22 8 0 -1.942557 2.246838 0.173505 23 8 0 -2.194044 -2.172386 -0.009855 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3101423 0.8330685 0.6394101 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8985303067 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\endo_am1_optfreq no eigen v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999563 0.028315 0.007445 -0.004145 Ang= 3.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.109577536638 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9977 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 0.002264610 -0.003286173 0.003596005 2 6 -0.007184481 0.001542864 -0.009650812 3 6 -0.002421456 -0.017170274 -0.002340959 4 6 -0.016394338 0.028918112 -0.013254188 5 1 -0.001849984 -0.007498546 0.010595949 6 1 0.013870021 -0.000476934 -0.002207039 7 1 -0.012473815 0.005251383 -0.008339477 8 1 0.005713922 -0.021290078 0.005401297 9 6 0.002320419 0.003242016 0.000680442 10 6 0.000778296 0.000412435 -0.006813184 11 1 0.001566030 -0.000321928 0.006903016 12 1 -0.005753982 -0.000250655 0.000546607 13 1 -0.000516019 -0.000011023 0.000661583 14 1 0.000778659 -0.000012897 -0.000879147 15 6 -0.013634911 -0.012327823 -0.006104170 16 8 -0.001853207 -0.001083872 -0.000197202 17 6 -0.007616319 0.003964341 -0.006533335 18 6 0.007360109 -0.008125410 0.017229073 19 6 0.026318540 0.026526256 0.016923843 20 1 0.005377512 -0.001442207 -0.004113832 21 1 0.000292061 0.002239611 -0.002911116 22 8 0.003355614 0.000872563 0.001014299 23 8 -0.000297279 0.000328240 -0.000207655 ------------------------------------------------------------------- Cartesian Forces: Max 0.028918112 RMS 0.009104972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018635082 RMS 0.003989895 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00398 0.00492 0.00705 0.00940 0.01038 Eigenvalues --- 0.01237 0.01325 0.01615 0.01954 0.02580 Eigenvalues --- 0.02934 0.03055 0.03193 0.03338 0.03412 Eigenvalues --- 0.03730 0.04150 0.04203 0.04442 0.04560 Eigenvalues --- 0.05331 0.05427 0.06247 0.06448 0.06805 Eigenvalues --- 0.07690 0.07831 0.09144 0.09481 0.10193 Eigenvalues --- 0.10563 0.10713 0.12588 0.14031 0.17287 Eigenvalues --- 0.17554 0.19474 0.21632 0.21885 0.24892 Eigenvalues --- 0.26660 0.29574 0.30052 0.30868 0.31061 Eigenvalues --- 0.31652 0.32213 0.32816 0.33328 0.33733 Eigenvalues --- 0.34607 0.36172 0.36615 0.38248 0.38771 Eigenvalues --- 0.39092 0.41474 0.42297 0.51310 0.57893 Eigenvalues --- 0.70705 1.18268 1.19241 Eigenvectors required to have negative eigenvalues: D72 D69 D76 D74 D52 1 0.27666 0.25149 -0.23413 0.22881 0.21145 D49 D71 D78 A43 D61 1 0.20367 0.20364 0.20226 0.20174 -0.19867 RFO step: Lambda0=2.819414124D-02 Lambda=-3.44733773D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.526 Iteration 1 RMS(Cart)= 0.05799357 RMS(Int)= 0.00423871 Iteration 2 RMS(Cart)= 0.00436699 RMS(Int)= 0.00146533 Iteration 3 RMS(Cart)= 0.00002801 RMS(Int)= 0.00146516 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00146516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93332 0.00318 0.00000 0.00456 0.00348 2.93679 R2 2.85154 0.00362 0.00000 0.00950 0.00821 2.85975 R3 2.14902 0.00002 0.00000 -0.00092 -0.00092 2.14810 R4 2.09734 -0.00009 0.00000 -0.00223 -0.00223 2.09511 R5 2.86641 -0.00040 0.00000 0.00488 0.00514 2.87154 R6 2.10421 -0.00019 0.00000 -0.00260 -0.00260 2.10161 R7 2.88769 0.00358 0.00000 -0.00412 -0.00415 2.88354 R8 3.01293 -0.01037 0.00000 -0.07384 -0.07387 2.93906 R9 2.85252 0.00231 0.00000 0.01193 0.01119 2.86372 R10 2.10151 -0.00092 0.00000 -0.00182 -0.00182 2.09969 R11 2.90607 0.00108 0.00000 -0.00630 -0.00442 2.90165 R12 2.11468 0.00109 0.00000 -0.00033 -0.00033 2.11435 R13 2.11441 0.00084 0.00000 0.00007 0.00007 2.11448 R14 2.55435 -0.00069 0.00000 0.00367 0.00281 2.55716 R15 2.06197 -0.00004 0.00000 0.00045 0.00045 2.06242 R16 2.06884 -0.00023 0.00000 -0.00058 -0.00058 2.06827 R17 2.66102 -0.00046 0.00000 0.00703 0.00593 2.66696 R18 2.83022 0.00045 0.00000 -0.00116 0.00086 2.83108 R19 2.30174 -0.00029 0.00000 -0.00013 -0.00013 2.30161 R20 2.65768 -0.00082 0.00000 0.00906 0.00593 2.66361 R21 2.84014 0.00040 0.00000 -0.00360 -0.00437 2.83578 R22 2.30316 -0.00035 0.00000 -0.00055 -0.00055 2.30261 R23 2.88747 0.00238 0.00000 -0.01919 -0.01468 2.87279 R24 2.13966 0.00021 0.00000 0.00869 0.00869 2.14835 R25 2.15924 -0.00020 0.00000 0.01274 0.01274 2.17197 A1 1.90361 -0.00240 0.00000 -0.01602 -0.01677 1.88683 A2 1.83304 0.00028 0.00000 0.00347 0.00360 1.83664 A3 2.03924 0.00082 0.00000 0.00270 0.00301 2.04225 A4 1.78282 -0.00009 0.00000 -0.00276 -0.00233 1.78049 A5 2.05593 0.00201 0.00000 0.01386 0.01395 2.06989 A6 1.81246 -0.00079 0.00000 -0.00170 -0.00182 1.81064 A7 1.74720 0.00049 0.00000 0.00013 0.00068 1.74789 A8 1.99099 -0.00029 0.00000 0.00857 0.00809 1.99908 A9 1.90087 0.00137 0.00000 -0.00218 -0.00160 1.89927 A10 2.02623 0.00062 0.00000 0.00756 0.00732 2.03355 A11 1.89056 -0.00209 0.00000 -0.02228 -0.02271 1.86786 A12 1.90001 -0.00009 0.00000 0.00578 0.00566 1.90567 A13 1.96863 -0.00253 0.00000 -0.01323 -0.01350 1.95514 A14 2.03230 -0.00170 0.00000 -0.00869 -0.00964 2.02265 A15 1.72910 0.00527 0.00000 0.02842 0.02961 1.75871 A16 1.93498 0.00199 0.00000 0.00640 0.00664 1.94162 A17 1.82224 -0.00106 0.00000 -0.02218 -0.02096 1.80128 A18 1.95575 -0.00176 0.00000 0.01010 0.00874 1.96449 A19 1.80747 0.00659 0.00000 0.04638 0.04698 1.85444 A20 1.89784 0.00096 0.00000 0.00984 0.01050 1.90834 A21 2.06381 -0.00450 0.00000 -0.04026 -0.04061 2.02319 A22 1.78597 0.01205 0.00000 0.09589 0.09598 1.88195 A23 1.71671 0.00227 0.00000 0.02115 0.02264 1.73935 A24 1.95916 0.00095 0.00000 0.00747 0.00722 1.96639 A25 2.10748 -0.00039 0.00000 -0.00291 -0.00284 2.10464 A26 2.21316 -0.00044 0.00000 -0.00350 -0.00344 2.20972 A27 2.02697 0.00050 0.00000 0.00117 0.00060 2.02757 A28 2.07120 -0.00023 0.00000 -0.00150 -0.00127 2.06994 A29 2.18141 -0.00019 0.00000 0.00076 0.00114 2.18255 A30 1.89437 0.00033 0.00000 -0.00968 -0.00740 1.88697 A31 2.02686 -0.00056 0.00000 0.00352 0.00232 2.02918 A32 2.36195 0.00023 0.00000 0.00617 0.00499 2.36694 A33 1.92341 0.00018 0.00000 0.00542 0.00282 1.92623 A34 1.92192 0.00062 0.00000 -0.01716 -0.01863 1.90329 A35 2.02218 -0.00054 0.00000 0.00402 0.00452 2.02670 A36 2.33808 -0.00006 0.00000 0.01453 0.01504 2.35312 A37 2.12759 -0.00478 0.00000 0.03588 0.02988 2.15746 A38 1.92234 0.00141 0.00000 0.02517 0.02636 1.94870 A39 1.80482 0.00383 0.00000 0.00713 0.00897 1.81379 A40 1.81189 -0.00071 0.00000 0.01934 0.01891 1.83079 A41 1.88851 0.00127 0.00000 -0.05727 -0.05596 1.83254 A42 1.90243 -0.00086 0.00000 -0.04242 -0.04367 1.85876 A43 2.21745 -0.00435 0.00000 0.12034 0.11834 2.33578 A44 1.91356 -0.00138 0.00000 -0.00887 -0.01281 1.90075 A45 1.82625 0.00480 0.00000 -0.01604 -0.01335 1.81289 A46 1.84621 -0.00056 0.00000 0.00355 -0.00204 1.84417 A47 1.77198 0.00214 0.00000 -0.09737 -0.09559 1.67639 A48 1.85658 0.00062 0.00000 -0.03409 -0.03494 1.82164 A49 3.59344 0.01864 0.00000 0.14227 0.14296 3.73639 A50 3.96107 0.01210 0.00000 0.09389 0.09344 4.05451 D1 -1.44945 0.00716 0.00000 0.03987 0.03942 -1.41003 D2 2.65764 0.00622 0.00000 0.02609 0.02570 2.68334 D3 0.53132 0.00553 0.00000 0.01442 0.01400 0.54533 D4 0.45058 0.00623 0.00000 0.03190 0.03171 0.48230 D5 -1.72551 0.00529 0.00000 0.01812 0.01799 -1.70752 D6 2.43136 0.00460 0.00000 0.00645 0.00630 2.43765 D7 2.44771 0.00588 0.00000 0.03356 0.03350 2.48121 D8 0.27162 0.00494 0.00000 0.01978 0.01977 0.29139 D9 -1.85470 0.00424 0.00000 0.00811 0.00808 -1.84662 D10 0.70889 -0.00792 0.00000 -0.03229 -0.03257 0.67632 D11 2.91810 -0.00879 0.00000 -0.04693 -0.04627 2.87183 D12 -1.22481 -0.00733 0.00000 -0.02913 -0.02959 -1.25439 D13 0.98440 -0.00820 0.00000 -0.04378 -0.04329 0.94111 D14 3.08673 -0.00723 0.00000 -0.03156 -0.03221 3.05452 D15 -0.98725 -0.00810 0.00000 -0.04621 -0.04591 -1.03317 D16 0.88550 0.00205 0.00000 0.01132 0.01116 0.89666 D17 -2.17362 0.00068 0.00000 -0.00155 -0.00120 -2.17482 D18 3.03712 0.00238 0.00000 0.02604 0.02567 3.06278 D19 -0.02200 0.00100 0.00000 0.01317 0.01331 -0.00869 D20 -1.10318 0.00104 0.00000 0.02131 0.02023 -1.08295 D21 2.12089 -0.00034 0.00000 0.00843 0.00787 2.12876 D22 3.03172 0.00484 0.00000 -0.08233 -0.08352 2.94819 D23 -1.12457 0.00128 0.00000 -0.00103 -0.00108 -1.12566 D24 0.90622 0.00294 0.00000 -0.03501 -0.03510 0.87113 D25 -1.36668 0.00506 0.00000 -0.09361 -0.09390 -1.46058 D26 0.76021 0.00150 0.00000 -0.01230 -0.01146 0.74875 D27 2.79101 0.00316 0.00000 -0.04629 -0.04547 2.74554 D28 0.85107 0.00436 0.00000 -0.09536 -0.09631 0.75476 D29 2.97797 0.00080 0.00000 -0.01405 -0.01387 2.96410 D30 -1.27442 0.00246 0.00000 -0.04804 -0.04788 -1.32230 D31 0.41935 0.00508 0.00000 0.01703 0.01750 0.43685 D32 -1.68049 0.00149 0.00000 -0.00709 -0.00642 -1.68691 D33 2.74147 -0.00702 0.00000 -0.07687 -0.07594 2.66552 D34 2.68530 0.00385 0.00000 0.00490 0.00495 2.69025 D35 0.58545 0.00027 0.00000 -0.01923 -0.01897 0.56648 D36 -1.27578 -0.00825 0.00000 -0.08900 -0.08849 -1.36427 D37 -1.49877 0.00443 0.00000 0.03203 0.03090 -1.46787 D38 2.68458 0.00085 0.00000 0.00791 0.00698 2.69155 D39 0.82334 -0.00767 0.00000 -0.06186 -0.06254 0.76080 D40 -0.99085 -0.00109 0.00000 0.00963 0.00979 -0.98106 D41 2.23728 -0.00199 0.00000 0.00440 0.00382 2.24110 D42 2.97772 0.00176 0.00000 0.02798 0.02932 3.00704 D43 -0.07734 0.00086 0.00000 0.02275 0.02335 -0.05399 D44 0.86844 0.00345 0.00000 0.02581 0.02797 0.89641 D45 -2.18662 0.00255 0.00000 0.02059 0.02200 -2.16462 D46 -3.13284 -0.00782 0.00000 0.09503 0.09805 -3.03480 D47 0.89647 -0.00048 0.00000 -0.02891 -0.02897 0.86750 D48 -1.08863 -0.00301 0.00000 0.02232 0.02260 -1.06603 D49 1.11717 -0.00670 0.00000 0.10565 0.10855 1.22572 D50 -1.13670 0.00064 0.00000 -0.01828 -0.01847 -1.15517 D51 -3.12180 -0.00189 0.00000 0.03294 0.03310 -3.08870 D52 -0.97822 -0.00751 0.00000 0.10627 0.10893 -0.86929 D53 3.05109 -0.00016 0.00000 -0.01767 -0.01809 3.03300 D54 1.06599 -0.00270 0.00000 0.03356 0.03349 1.09948 D55 0.22779 -0.00202 0.00000 -0.01656 -0.01641 0.21138 D56 -3.00648 -0.00105 0.00000 -0.01108 -0.01014 -3.01663 D57 -3.00234 -0.00054 0.00000 -0.00265 -0.00308 -3.00542 D58 0.04657 0.00043 0.00000 0.00282 0.00319 0.04976 D59 0.18365 0.00073 0.00000 0.06842 0.06925 0.25290 D60 -2.95749 0.00084 0.00000 0.05735 0.05668 -2.90082 D61 -2.50396 0.00676 0.00000 -0.10687 -0.11288 -2.61684 D62 -0.22434 -0.00059 0.00000 0.00588 0.00488 -0.21946 D63 1.71110 0.00072 0.00000 -0.06712 -0.06663 1.64447 D64 0.63705 0.00662 0.00000 -0.09274 -0.09676 0.54030 D65 2.91668 -0.00073 0.00000 0.02001 0.02100 2.93768 D66 -1.43107 0.00057 0.00000 -0.05299 -0.05050 -1.48158 D67 -0.06587 -0.00042 0.00000 -0.11754 -0.11596 -0.18183 D68 3.11697 -0.00074 0.00000 -0.14662 -0.14573 2.97124 D69 2.10359 -0.00215 0.00000 0.19265 0.19276 2.29635 D70 -0.07462 0.00004 0.00000 0.11350 0.11178 0.03716 D71 -2.09413 0.00081 0.00000 0.17711 0.17554 -1.91858 D72 -1.08957 -0.00177 0.00000 0.22840 0.22980 -0.85977 D73 3.01541 0.00042 0.00000 0.14925 0.14882 -3.11896 D74 0.99590 0.00119 0.00000 0.21286 0.21259 1.20848 D75 0.31452 -0.00183 0.00000 0.01646 0.01564 0.33016 D76 -2.12829 0.00581 0.00000 -0.14376 -0.14034 -2.26864 D77 2.27996 0.00341 0.00000 -0.02363 -0.02212 2.25784 D78 2.61930 -0.00739 0.00000 0.09197 0.08826 2.70756 D79 0.17649 0.00025 0.00000 -0.06826 -0.06773 0.10876 D80 -1.69845 -0.00215 0.00000 0.05188 0.05049 -1.64796 D81 -1.65423 -0.00666 0.00000 0.01773 0.01559 -1.63864 D82 2.18614 0.00098 0.00000 -0.14250 -0.14040 2.04574 D83 0.31121 -0.00142 0.00000 -0.02237 -0.02218 0.28903 Item Value Threshold Converged? Maximum Force 0.018635 0.000450 NO RMS Force 0.003990 0.000300 NO Maximum Displacement 0.322315 0.001800 NO RMS Displacement 0.058663 0.001200 NO Predicted change in Energy=-1.355466D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.031454 -0.797738 1.426339 2 6 0 -0.686822 -1.410833 0.040510 3 6 0 -0.788240 1.210913 0.036168 4 6 0 -0.518340 0.625706 1.451654 5 1 0 -2.157537 -0.643132 1.412811 6 1 0 -0.864189 -1.438000 2.315871 7 1 0 -0.989271 1.174206 2.305602 8 1 0 0.561212 0.795110 1.692250 9 6 0 -1.817414 -0.834917 -0.795629 10 6 0 -1.934712 0.506421 -0.660805 11 1 0 -0.900882 2.314920 -0.018989 12 1 0 -0.582009 -2.518004 0.038434 13 1 0 -2.475375 -1.491556 -1.367503 14 1 0 -2.744396 1.111868 -1.080006 15 6 0 0.984647 0.939894 -2.101989 16 8 0 1.683392 -0.218912 -2.502824 17 6 0 1.372288 -1.298367 -1.651507 18 6 0 0.608316 -0.783544 -0.466944 19 6 0 0.447207 0.706225 -0.723226 20 1 0 1.323535 -0.884642 0.410946 21 1 0 1.329198 1.188584 -0.166050 22 8 0 0.964280 1.859954 -2.899796 23 8 0 1.770491 -2.393794 -2.006737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554085 0.000000 3 C 2.454875 2.623711 0.000000 4 C 1.513314 2.483385 1.555286 0.000000 5 H 1.136728 2.153039 2.684698 2.073264 0.000000 6 H 1.108684 2.282425 3.495648 2.263927 1.766375 7 H 2.159501 3.450296 2.278616 1.118863 2.337656 8 H 2.268139 3.025230 2.176355 1.118935 3.088401 9 C 2.357172 1.519554 2.436495 2.978471 2.242693 10 C 2.621617 2.392683 1.515414 2.546138 2.381388 11 H 3.434335 3.732371 1.111108 2.272129 3.518423 12 H 2.255570 1.112123 3.734617 3.447340 2.808264 13 H 3.220535 2.277705 3.481387 4.032422 2.924208 14 H 3.586438 3.442846 2.254374 3.406021 3.104604 15 C 4.419630 3.593053 2.790752 3.871184 4.973240 16 O 4.810795 3.675205 3.820974 4.604226 5.501354 17 C 3.937224 2.667490 3.716532 4.111707 4.720067 18 C 2.504709 1.525904 2.486232 2.633696 3.347109 19 C 3.011473 2.520168 1.535486 2.380938 3.628789 20 H 2.566037 2.110838 2.998567 2.599371 3.630416 21 H 3.471866 3.296053 2.127189 2.519363 4.243265 22 O 5.455430 4.697827 3.480296 4.759899 5.883006 23 O 4.710022 3.346016 4.869752 5.129971 5.494318 6 7 8 9 10 6 H 0.000000 7 H 2.615219 0.000000 8 H 2.721663 1.709945 0.000000 9 C 3.309649 3.786823 3.808463 0.000000 10 C 3.713138 3.184237 3.442360 1.353190 0.000000 11 H 4.420104 2.590900 2.715857 3.371153 2.179771 12 H 2.536287 4.351818 3.875408 2.248259 3.386131 13 H 4.020700 4.775614 4.879732 1.091388 2.187156 14 H 4.644243 3.814013 4.325828 2.174888 1.094479 15 C 5.346968 4.835092 3.820538 3.564839 3.284443 16 O 5.585352 5.674933 4.459391 3.943300 4.124295 17 C 4.556469 5.229654 4.027555 3.334893 3.895509 18 C 3.215687 3.751277 2.675161 2.448436 2.858073 19 C 3.943801 3.384712 2.419798 2.740232 2.391099 20 H 2.953148 3.630103 2.245984 3.365094 3.701334 21 H 4.227271 3.388889 2.048878 3.793691 3.370940 22 O 6.436068 5.602033 4.731093 4.407683 3.905033 23 O 5.151701 6.240447 5.031299 4.095113 4.894007 11 12 13 14 15 11 H 0.000000 12 H 4.843772 0.000000 13 H 4.334371 2.571982 0.000000 14 H 2.443693 4.370675 2.633029 0.000000 15 C 3.128067 4.358083 4.292222 3.870373 0.000000 16 O 4.389557 4.108024 4.494877 4.837426 1.411292 17 C 4.570367 2.857042 3.862964 4.804470 2.315818 18 C 3.475460 2.163477 3.289595 3.899886 2.405252 19 C 2.213864 3.469159 3.713061 3.237000 1.498143 20 H 3.920468 2.537270 4.238271 4.770435 3.123878 21 H 2.502702 4.175323 4.806393 4.175568 1.982025 22 O 3.461917 5.494609 5.041008 4.198278 1.217958 23 O 5.767094 3.119682 4.387486 5.790743 3.426384 16 17 18 19 20 16 O 0.000000 17 C 1.409521 0.000000 18 C 2.370528 1.500628 0.000000 19 C 2.356056 2.394967 1.520213 0.000000 20 H 3.010439 2.104104 1.136859 2.141297 0.000000 21 H 2.750820 2.897130 2.121201 1.149358 2.152027 22 O 2.235262 3.420481 3.610202 2.517124 4.315423 23 O 2.232443 1.218489 2.512871 3.606744 2.884875 21 22 23 21 H 0.000000 22 O 2.838533 0.000000 23 O 4.051704 4.420623 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.378894 -0.866056 -0.424274 2 6 0 1.085581 -1.265789 0.339095 3 6 0 1.243081 1.298148 -0.195018 4 6 0 2.112823 0.433917 -1.151871 5 1 0 3.112433 -0.540735 0.380858 6 1 0 2.917203 -1.673598 -0.960257 7 1 0 3.085402 0.885761 -1.470902 8 1 0 1.592720 0.389802 -2.141600 9 6 0 1.216724 -0.382659 1.568700 10 6 0 1.443556 0.914521 1.257263 11 1 0 1.315022 2.398111 -0.334542 12 1 0 0.975487 -2.357349 0.521288 13 1 0 1.193050 -0.817151 2.569591 14 1 0 1.679897 1.702272 1.979396 15 6 0 -1.541685 1.146932 -0.092509 16 8 0 -2.343765 -0.014260 -0.085635 17 6 0 -1.536492 -1.168367 -0.141264 18 6 0 -0.123640 -0.763688 -0.444527 19 6 0 -0.157764 0.754677 -0.511233 20 1 0 0.066078 -1.129238 -1.504164 21 1 0 -0.298304 0.988108 -1.627827 22 8 0 -2.097037 2.187365 0.211632 23 8 0 -2.104879 -2.230081 0.044253 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3133878 0.8171571 0.6274214 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.9072390982 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\endo_am1_optfreq no eigen v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999731 -0.015753 -0.008740 -0.014625 Ang= -2.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.107459523196 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9977 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 -0.006489086 -0.001155958 -0.002898071 2 6 -0.009014155 0.006385772 -0.011683344 3 6 -0.007584250 -0.016024394 -0.020712060 4 6 -0.007666172 0.014887507 0.008311400 5 1 -0.001522719 -0.008344600 0.009010933 6 1 0.014557670 0.000803120 -0.002370823 7 1 -0.010692048 0.004276380 -0.006347600 8 1 0.003966582 -0.010571407 0.000242401 9 6 0.001804781 0.004703161 0.001426441 10 6 0.000132671 -0.001758000 -0.004730232 11 1 0.001423356 0.000800719 0.005034696 12 1 -0.005896169 -0.000525153 0.000894358 13 1 -0.000532010 0.000100764 0.000872825 14 1 0.000849585 -0.000171281 -0.000943940 15 6 -0.019489484 -0.013717952 -0.010599908 16 8 -0.003806538 -0.001034152 -0.002253273 17 6 -0.011383251 0.007213298 -0.011007094 18 6 0.015152753 -0.016538379 0.023042623 19 6 0.038653137 0.028072244 0.021202607 20 1 0.003334583 -0.004345685 -0.001619266 21 1 -0.001006036 0.004707967 0.001865953 22 8 0.003713725 0.000284392 0.001979041 23 8 0.001493074 0.001951635 0.001282333 ------------------------------------------------------------------- Cartesian Forces: Max 0.038653137 RMS 0.010107167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008690985 RMS 0.003371902 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00288 0.00499 0.00775 0.01003 0.01078 Eigenvalues --- 0.01241 0.01462 0.01719 0.01991 0.02629 Eigenvalues --- 0.02999 0.03097 0.03332 0.03357 0.03634 Eigenvalues --- 0.04106 0.04165 0.04250 0.04548 0.04788 Eigenvalues --- 0.05408 0.05669 0.06201 0.06692 0.06804 Eigenvalues --- 0.07710 0.07921 0.09132 0.09459 0.10207 Eigenvalues --- 0.10571 0.10729 0.12557 0.14036 0.17308 Eigenvalues --- 0.17611 0.19502 0.21652 0.21943 0.24898 Eigenvalues --- 0.26665 0.29479 0.30011 0.30862 0.31024 Eigenvalues --- 0.31649 0.32214 0.32825 0.33332 0.33745 Eigenvalues --- 0.34609 0.36201 0.36677 0.38265 0.38839 Eigenvalues --- 0.39154 0.41460 0.42279 0.51389 0.57928 Eigenvalues --- 0.70731 1.18260 1.19257 Eigenvectors required to have negative eigenvalues: D74 D72 D73 D68 D71 1 0.32067 0.31880 0.25940 -0.25648 0.24565 D69 D49 D67 D52 D46 1 0.24378 0.19852 -0.19704 0.19111 0.18795 RFO step: Lambda0=1.950279013D-02 Lambda=-3.08307381D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.874 Iteration 1 RMS(Cart)= 0.08569869 RMS(Int)= 0.02690851 Iteration 2 RMS(Cart)= 0.02295975 RMS(Int)= 0.00228717 Iteration 3 RMS(Cart)= 0.00121639 RMS(Int)= 0.00191532 Iteration 4 RMS(Cart)= 0.00000341 RMS(Int)= 0.00191532 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00191532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93679 0.00223 0.00000 0.00195 0.00257 2.93937 R2 2.85975 0.00528 0.00000 0.00864 0.00963 2.86938 R3 2.14810 0.00027 0.00000 -0.00290 -0.00290 2.14521 R4 2.09511 -0.00017 0.00000 0.00159 0.00159 2.09670 R5 2.87154 -0.00071 0.00000 -0.01127 -0.01120 2.86035 R6 2.10161 -0.00003 0.00000 -0.00022 -0.00022 2.10139 R7 2.88354 0.00378 0.00000 -0.00332 -0.00383 2.87971 R8 2.93906 0.00180 0.00000 0.10632 0.10671 3.04577 R9 2.86372 0.00096 0.00000 -0.01266 -0.01192 2.85179 R10 2.09969 0.00040 0.00000 0.00148 0.00148 2.10117 R11 2.90165 0.00062 0.00000 -0.03377 -0.03485 2.86680 R12 2.11435 0.00175 0.00000 -0.02778 -0.02778 2.08656 R13 2.11448 0.00228 0.00000 0.00284 0.00284 2.11732 R14 2.55716 -0.00368 0.00000 -0.02029 -0.01932 2.53784 R15 2.06242 -0.00020 0.00000 0.00091 0.00091 2.06334 R16 2.06827 -0.00036 0.00000 0.00041 0.00041 2.06868 R17 2.66696 -0.00137 0.00000 -0.01323 -0.01137 2.65559 R18 2.83108 -0.00010 0.00000 -0.00444 -0.00357 2.82751 R19 2.30161 -0.00114 0.00000 -0.00104 -0.00104 2.30056 R20 2.66361 -0.00042 0.00000 -0.00464 -0.00418 2.65943 R21 2.83578 0.00062 0.00000 0.00499 0.00340 2.83918 R22 2.30261 -0.00164 0.00000 -0.00159 -0.00159 2.30102 R23 2.87279 0.00525 0.00000 0.04342 0.03993 2.91271 R24 2.14835 0.00123 0.00000 0.00350 0.00350 2.15186 R25 2.17197 0.00211 0.00000 0.01316 0.01316 2.18513 A1 1.88683 -0.00065 0.00000 0.04182 0.04047 1.92730 A2 1.83664 -0.00036 0.00000 -0.00147 -0.00180 1.83485 A3 2.04225 0.00006 0.00000 -0.02268 -0.02210 2.02015 A4 1.78049 0.00110 0.00000 0.01177 0.01128 1.79177 A5 2.06989 0.00014 0.00000 -0.03756 -0.03647 2.03341 A6 1.81064 -0.00014 0.00000 0.01481 0.01484 1.82548 A7 1.74789 0.00043 0.00000 0.00353 0.00337 1.75125 A8 1.99908 -0.00007 0.00000 0.01342 0.01398 2.01307 A9 1.89927 0.00059 0.00000 -0.00531 -0.00631 1.89296 A10 2.03355 -0.00043 0.00000 -0.02855 -0.02805 2.00549 A11 1.86786 -0.00018 0.00000 0.01748 0.01653 1.88439 A12 1.90567 -0.00024 0.00000 0.00066 0.00151 1.90718 A13 1.95514 -0.00171 0.00000 -0.02402 -0.02433 1.93081 A14 2.02265 -0.00070 0.00000 -0.00790 -0.00730 2.01535 A15 1.75871 0.00164 0.00000 -0.01790 -0.01898 1.73973 A16 1.94162 0.00072 0.00000 -0.01397 -0.01520 1.92643 A17 1.80128 0.00107 0.00000 0.05104 0.05034 1.85162 A18 1.96449 -0.00078 0.00000 0.02120 0.02224 1.98673 A19 1.85444 0.00185 0.00000 -0.01163 -0.01374 1.84070 A20 1.90834 0.00169 0.00000 0.04772 0.04816 1.95650 A21 2.02319 -0.00245 0.00000 0.01606 0.01623 2.03942 A22 1.88195 0.00439 0.00000 -0.09134 -0.09011 1.79184 A23 1.73935 0.00254 0.00000 0.08634 0.08698 1.82633 A24 1.96639 0.00222 0.00000 0.01520 0.01421 1.98060 A25 2.10464 -0.00100 0.00000 -0.00782 -0.00731 2.09733 A26 2.20972 -0.00111 0.00000 -0.00700 -0.00647 2.20325 A27 2.02757 0.00068 0.00000 0.01238 0.01140 2.03897 A28 2.06994 -0.00022 0.00000 -0.00444 -0.00397 2.06597 A29 2.18255 -0.00042 0.00000 -0.00671 -0.00635 2.17619 A30 1.88697 0.00024 0.00000 -0.00689 -0.01246 1.87451 A31 2.02918 -0.00072 0.00000 -0.00008 0.00271 2.03189 A32 2.36694 0.00048 0.00000 0.00700 0.00980 2.37674 A33 1.92623 -0.00029 0.00000 -0.01513 -0.02541 1.90082 A34 1.90329 0.00240 0.00000 0.00462 -0.00747 1.89582 A35 2.02670 -0.00156 0.00000 -0.01112 -0.00795 2.01875 A36 2.35312 -0.00083 0.00000 0.00784 0.01102 2.36413 A37 2.15746 -0.00187 0.00000 -0.00554 -0.00038 2.15708 A38 1.94870 -0.00034 0.00000 -0.00221 -0.00309 1.94561 A39 1.81379 0.00245 0.00000 0.04412 0.04287 1.85666 A40 1.83079 -0.00332 0.00000 -0.02485 -0.03011 1.80068 A41 1.83254 0.00263 0.00000 0.02351 0.02221 1.85476 A42 1.85876 0.00140 0.00000 -0.03831 -0.03693 1.82183 A43 2.33578 -0.00676 0.00000 -0.03647 -0.03127 2.30452 A44 1.90075 -0.00036 0.00000 0.02290 0.02038 1.92112 A45 1.81289 0.00312 0.00000 0.02611 0.02598 1.83887 A46 1.84417 0.00055 0.00000 0.00311 0.00048 1.84464 A47 1.67639 0.00430 0.00000 0.00523 0.00504 1.68143 A48 1.82164 0.00242 0.00000 -0.02314 -0.02277 1.79888 A49 3.73639 0.00624 0.00000 -0.10297 -0.10386 3.63254 A50 4.05451 0.00663 0.00000 0.11905 0.11885 4.17337 D1 -1.41003 0.00483 0.00000 0.04674 0.04820 -1.36183 D2 2.68334 0.00509 0.00000 0.07203 0.07277 2.75611 D3 0.54533 0.00501 0.00000 0.06588 0.06587 0.61120 D4 0.48230 0.00564 0.00000 0.07589 0.07675 0.55905 D5 -1.70752 0.00591 0.00000 0.10118 0.10132 -1.60620 D6 2.43765 0.00582 0.00000 0.09504 0.09442 2.53207 D7 2.48121 0.00526 0.00000 0.08121 0.08222 2.56343 D8 0.29139 0.00553 0.00000 0.10651 0.10679 0.39818 D9 -1.84662 0.00544 0.00000 0.10036 0.09990 -1.74673 D10 0.67632 -0.00606 0.00000 -0.09508 -0.09522 0.58110 D11 2.87183 -0.00684 0.00000 -0.05367 -0.05358 2.81824 D12 -1.25439 -0.00590 0.00000 -0.11316 -0.11335 -1.36774 D13 0.94111 -0.00668 0.00000 -0.07175 -0.07171 0.86940 D14 3.05452 -0.00655 0.00000 -0.12199 -0.12201 2.93250 D15 -1.03317 -0.00733 0.00000 -0.08059 -0.08037 -1.11354 D16 0.89666 0.00236 0.00000 0.03563 0.03596 0.93262 D17 -2.17482 0.00090 0.00000 0.03029 0.02965 -2.14516 D18 3.06278 0.00234 0.00000 0.03910 0.04031 3.10310 D19 -0.00869 0.00089 0.00000 0.03376 0.03400 0.02531 D20 -1.08295 0.00159 0.00000 0.03428 0.03597 -1.04698 D21 2.12876 0.00014 0.00000 0.02894 0.02966 2.15842 D22 2.94819 0.00706 0.00000 0.08653 0.08969 3.03788 D23 -1.12566 -0.00034 0.00000 0.03993 0.03982 -1.08584 D24 0.87113 0.00248 0.00000 0.01842 0.01866 0.88978 D25 -1.46058 0.00772 0.00000 0.09620 0.09828 -1.36230 D26 0.74875 0.00032 0.00000 0.04960 0.04841 0.79717 D27 2.74554 0.00314 0.00000 0.02808 0.02725 2.77279 D28 0.75476 0.00691 0.00000 0.07286 0.07542 0.83018 D29 2.96410 -0.00049 0.00000 0.02626 0.02555 2.98965 D30 -1.32230 0.00233 0.00000 0.00474 0.00438 -1.31792 D31 0.43685 0.00361 0.00000 0.07867 0.07796 0.51481 D32 -1.68691 0.00163 0.00000 0.01581 0.01518 -1.67173 D33 2.66552 -0.00302 0.00000 -0.04038 -0.04089 2.62463 D34 2.69025 0.00237 0.00000 0.02839 0.02814 2.71839 D35 0.56648 0.00039 0.00000 -0.03447 -0.03464 0.53185 D36 -1.36427 -0.00426 0.00000 -0.09066 -0.09071 -1.45498 D37 -1.46787 0.00217 0.00000 0.03797 0.03867 -1.42920 D38 2.69155 0.00019 0.00000 -0.02489 -0.02411 2.66744 D39 0.76080 -0.00446 0.00000 -0.08108 -0.08018 0.68062 D40 -0.98106 -0.00026 0.00000 -0.00688 -0.00651 -0.98757 D41 2.24110 -0.00077 0.00000 -0.02241 -0.02146 2.21963 D42 3.00704 0.00158 0.00000 0.03752 0.03624 3.04328 D43 -0.05399 0.00108 0.00000 0.02199 0.02128 -0.03271 D44 0.89641 0.00151 0.00000 -0.01087 -0.01315 0.88326 D45 -2.16462 0.00100 0.00000 -0.02639 -0.02811 -2.19273 D46 -3.03480 -0.00761 0.00000 0.08163 0.07911 -2.95569 D47 0.86750 0.00207 0.00000 0.09002 0.08951 0.95701 D48 -1.06603 -0.00196 0.00000 0.09509 0.09465 -0.97137 D49 1.22572 -0.00670 0.00000 0.09723 0.09628 1.32200 D50 -1.15517 0.00298 0.00000 0.10562 0.10669 -1.04849 D51 -3.08870 -0.00105 0.00000 0.11069 0.11183 -2.97687 D52 -0.86929 -0.00782 0.00000 0.07171 0.06947 -0.79982 D53 3.03300 0.00186 0.00000 0.08010 0.07988 3.11288 D54 1.09948 -0.00216 0.00000 0.08517 0.08502 1.18450 D55 0.21138 -0.00176 0.00000 -0.03962 -0.04019 0.17119 D56 -3.01663 -0.00120 0.00000 -0.02277 -0.02398 -3.04061 D57 -3.00542 -0.00018 0.00000 -0.03385 -0.03338 -3.03880 D58 0.04976 0.00038 0.00000 -0.01699 -0.01718 0.03258 D59 0.25290 0.00142 0.00000 0.18065 0.17858 0.43148 D60 -2.90082 0.00150 0.00000 0.18288 0.18219 -2.71863 D61 -2.61684 0.00770 0.00000 -0.02937 -0.02652 -2.64336 D62 -0.21946 -0.00192 0.00000 -0.03107 -0.02998 -0.24944 D63 1.64447 0.00214 0.00000 -0.05322 -0.05231 1.59216 D64 0.54030 0.00761 0.00000 -0.03212 -0.03106 0.50924 D65 2.93768 -0.00202 0.00000 -0.03382 -0.03451 2.90316 D66 -1.48158 0.00205 0.00000 -0.05597 -0.05685 -1.53842 D67 -0.18183 -0.00053 0.00000 -0.26053 -0.26138 -0.44321 D68 2.97124 -0.00162 0.00000 -0.35837 -0.35862 2.61262 D69 2.29635 -0.00643 0.00000 0.19349 0.19107 2.48742 D70 0.03716 -0.00067 0.00000 0.22856 0.22744 0.26459 D71 -1.91858 -0.00194 0.00000 0.27158 0.27177 -1.64681 D72 -0.85977 -0.00504 0.00000 0.31716 0.31588 -0.54389 D73 -3.11896 0.00072 0.00000 0.35223 0.35224 -2.76672 D74 1.20848 -0.00055 0.00000 0.39525 0.39658 1.60507 D75 0.33016 -0.00308 0.00000 -0.11415 -0.11423 0.21593 D76 -2.26864 0.00707 0.00000 -0.08719 -0.08939 -2.35803 D77 2.25784 0.00142 0.00000 -0.08612 -0.08744 2.17039 D78 2.70756 -0.00869 0.00000 -0.14450 -0.14167 2.56588 D79 0.10876 0.00146 0.00000 -0.11753 -0.11683 -0.00808 D80 -1.64796 -0.00419 0.00000 -0.11646 -0.11488 -1.76284 D81 -1.63864 -0.00659 0.00000 -0.14393 -0.14275 -1.78140 D82 2.04574 0.00356 0.00000 -0.11697 -0.11792 1.92783 D83 0.28903 -0.00209 0.00000 -0.11590 -0.11597 0.17306 Item Value Threshold Converged? Maximum Force 0.008691 0.000450 NO RMS Force 0.003372 0.000300 NO Maximum Displacement 0.663866 0.001800 NO RMS Displacement 0.100868 0.001200 NO Predicted change in Energy=-8.547379D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.000254 -0.780034 1.448119 2 6 0 -0.678727 -1.423535 0.069011 3 6 0 -0.804310 1.208973 -0.039792 4 6 0 -0.575650 0.677709 1.464608 5 1 0 -2.132656 -0.709786 1.485490 6 1 0 -0.728221 -1.385110 2.337463 7 1 0 -1.068181 1.244706 2.273992 8 1 0 0.519793 0.851936 1.622813 9 6 0 -1.822744 -0.878181 -0.758569 10 6 0 -1.933794 0.459013 -0.702530 11 1 0 -0.955495 2.305805 -0.141771 12 1 0 -0.588490 -2.531875 0.070422 13 1 0 -2.498543 -1.560770 -1.277751 14 1 0 -2.746465 1.036160 -1.155111 15 6 0 1.095077 0.973088 -2.018908 16 8 0 1.839774 -0.164946 -2.372616 17 6 0 1.306986 -1.283958 -1.705930 18 6 0 0.614845 -0.814234 -0.457895 19 6 0 0.471981 0.703493 -0.685547 20 1 0 1.377653 -0.903589 0.382823 21 1 0 1.331947 1.145122 -0.051120 22 8 0 1.110210 1.897880 -2.810495 23 8 0 1.419188 -2.347504 -2.288124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555446 0.000000 3 C 2.491670 2.637747 0.000000 4 C 1.518412 2.524588 1.611753 0.000000 5 H 1.135194 2.151688 2.787943 2.085628 0.000000 6 H 1.109528 2.269318 3.519431 2.245078 1.776051 7 H 2.187751 3.483264 2.329056 1.104162 2.361119 8 H 2.237049 3.004749 2.155221 1.120438 3.081123 9 C 2.357030 1.513629 2.431061 2.986395 2.271608 10 C 2.651796 2.390493 1.509105 2.566880 2.488587 11 H 3.471621 3.745531 1.111889 2.318498 3.623186 12 H 2.266394 1.112008 3.748689 3.499336 2.776126 13 H 3.206990 2.268112 3.474831 4.028504 2.914369 14 H 3.622792 3.438621 2.246279 3.421090 3.224572 15 C 4.414082 3.639998 2.753219 3.874722 5.052834 16 O 4.800219 3.726719 3.784296 4.611793 5.564354 17 C 3.940218 2.667012 3.667192 4.176694 4.727153 18 C 2.498520 1.523879 2.506428 2.709095 3.366960 19 C 2.986781 2.533325 1.517046 2.391938 3.673540 20 H 2.608555 2.144183 3.066346 2.736084 3.684522 21 H 3.375367 3.264237 2.137241 2.480894 4.219636 22 O 5.455371 4.745908 3.437553 4.754729 5.980935 23 O 4.719128 3.288016 4.758935 5.216732 5.434876 6 7 8 9 10 6 H 0.000000 7 H 2.652458 0.000000 8 H 2.659443 1.760672 0.000000 9 C 3.322705 3.777888 3.761883 0.000000 10 C 3.754431 3.197856 3.403190 1.342966 0.000000 11 H 4.452090 2.640935 2.721023 3.357130 2.163830 12 H 2.544419 4.398681 3.884377 2.223807 3.369378 13 H 4.029227 4.746737 4.831644 1.091872 2.174705 14 H 4.704671 3.823464 4.291765 2.162222 1.094697 15 C 5.278587 4.814816 3.688870 3.678224 3.342333 16 O 5.501658 5.659884 4.328955 4.065451 4.173527 17 C 4.527839 5.279711 4.032648 3.295051 3.814108 18 C 3.153372 3.812483 2.667303 2.456895 2.859470 19 C 3.865403 3.379924 2.313622 2.787972 2.418226 20 H 2.913277 3.764810 2.314166 3.397935 3.741705 21 H 4.043723 3.343154 1.883508 3.813963 3.400022 22 O 6.376466 5.569922 4.593126 4.529805 3.972382 23 O 5.189762 6.316952 5.132324 3.874090 4.651143 11 12 13 14 15 11 H 0.000000 12 H 4.856219 0.000000 13 H 4.315304 2.531585 0.000000 14 H 2.417939 4.346224 2.611618 0.000000 15 C 3.082957 4.414121 4.459132 3.937965 0.000000 16 O 4.346815 4.179385 4.687009 4.894748 1.405277 17 C 4.522368 2.881936 3.839533 4.702852 2.288476 18 C 3.507213 2.162735 3.304946 3.899805 2.421137 19 C 2.213771 3.487649 3.781747 3.269488 1.496256 20 H 4.002372 2.571892 4.267820 4.810012 3.061059 21 H 2.566669 4.150080 4.847591 4.226596 1.989445 22 O 3.399356 5.550495 5.228256 4.284484 1.217406 23 O 5.647940 3.102822 4.121702 5.485031 3.347216 16 17 18 19 20 16 O 0.000000 17 C 1.407310 0.000000 18 C 2.363933 1.502428 0.000000 19 C 2.339069 2.385032 1.541341 0.000000 20 H 2.889913 2.124280 1.138713 2.131753 0.000000 21 H 2.713579 2.939295 2.125742 1.156320 2.094663 22 O 2.231424 3.373852 3.624317 2.519781 4.256411 23 O 2.224318 1.217648 2.519448 3.574078 3.036540 21 22 23 21 H 0.000000 22 O 2.868790 0.000000 23 O 4.148522 4.288545 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.400177 -0.719656 -0.575489 2 6 0 1.143735 -1.287944 0.144104 3 6 0 1.152566 1.347704 0.039255 4 6 0 2.140365 0.697207 -1.055667 5 1 0 3.168467 -0.566967 0.246145 6 1 0 2.893709 -1.404003 -1.296008 7 1 0 3.076896 1.241979 -1.268520 8 1 0 1.545145 0.776865 -2.001579 9 6 0 1.266389 -0.601532 1.487558 10 6 0 1.386021 0.733067 1.397607 11 1 0 1.177938 2.457246 0.106844 12 1 0 1.081995 -2.397331 0.188936 13 1 0 1.312396 -1.193375 2.403959 14 1 0 1.576253 1.399989 2.244595 15 6 0 -1.587488 1.107657 -0.081958 16 8 0 -2.345734 -0.055895 -0.296464 17 6 0 -1.496818 -1.175247 -0.213293 18 6 0 -0.098114 -0.742733 -0.550707 19 6 0 -0.171861 0.793608 -0.450948 20 1 0 0.039796 -0.947715 -1.662297 21 1 0 -0.251760 1.123844 -1.556224 22 8 0 -2.193485 2.081560 0.325914 23 8 0 -2.014615 -2.201080 0.189471 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3288094 0.8110710 0.6314080 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.9118019741 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\endo_am1_optfreq no eigen v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998849 -0.045568 0.000135 -0.014958 Ang= -5.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.107903194298 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9977 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 -0.009773226 0.001171261 0.001165760 2 6 -0.003856666 0.011287265 -0.007476577 3 6 -0.012058393 -0.019176979 0.009197149 4 6 0.001586247 0.006939722 -0.032199859 5 1 -0.000181781 -0.007094248 0.007267191 6 1 0.011981839 0.001018273 -0.002532270 7 1 -0.010873354 0.004608510 -0.003627659 8 1 0.000402263 -0.006819178 0.011819199 9 6 0.002410208 -0.004628929 -0.002784422 10 6 0.000721696 0.008187451 -0.003454445 11 1 0.003554274 0.000182753 0.006111523 12 1 -0.004440922 -0.000809242 0.003343289 13 1 -0.000602698 -0.000473658 0.000397767 14 1 0.000071351 0.000430498 -0.000688104 15 6 -0.017112176 -0.007847100 -0.008687476 16 8 -0.002542485 -0.002285682 -0.012549400 17 6 -0.013925967 0.001439693 -0.006433779 18 6 0.013149958 -0.001466145 0.017239734 19 6 0.036340032 0.018348169 0.022003997 20 1 -0.000669236 -0.008162998 -0.003066991 21 1 -0.004050869 0.005361712 -0.002172038 22 8 0.003584361 0.002340805 0.002413604 23 8 0.006285545 -0.002551955 0.004713807 ------------------------------------------------------------------- Cartesian Forces: Max 0.036340032 RMS 0.009661836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016973770 RMS 0.003694116 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00110 0.00349 0.00753 0.00948 0.01077 Eigenvalues --- 0.01439 0.01473 0.01889 0.02010 0.02635 Eigenvalues --- 0.02992 0.03089 0.03324 0.03538 0.03826 Eigenvalues --- 0.04140 0.04194 0.04256 0.04575 0.04914 Eigenvalues --- 0.05425 0.05905 0.06225 0.06779 0.06852 Eigenvalues --- 0.07722 0.08163 0.09150 0.09499 0.10221 Eigenvalues --- 0.10588 0.10755 0.12636 0.13983 0.17255 Eigenvalues --- 0.17848 0.19525 0.21644 0.22076 0.25006 Eigenvalues --- 0.26735 0.28857 0.29794 0.30818 0.30992 Eigenvalues --- 0.31640 0.32165 0.32851 0.33324 0.33701 Eigenvalues --- 0.34638 0.36240 0.36764 0.38349 0.38869 Eigenvalues --- 0.39164 0.41154 0.42194 0.51513 0.57996 Eigenvalues --- 0.70898 1.18204 1.19262 Eigenvectors required to have negative eigenvalues: D72 D74 D68 D73 D69 1 0.30004 0.28957 -0.23715 0.23639 0.22344 D71 D67 D61 D64 D52 1 0.21298 -0.17909 -0.17744 -0.17122 0.16744 RFO step: Lambda0=3.005293606D-02 Lambda=-2.44700923D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.586 Iteration 1 RMS(Cart)= 0.04927280 RMS(Int)= 0.01093841 Iteration 2 RMS(Cart)= 0.00913516 RMS(Int)= 0.00097346 Iteration 3 RMS(Cart)= 0.00020131 RMS(Int)= 0.00094875 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00094875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93937 -0.00110 0.00000 -0.00403 -0.00384 2.93553 R2 2.86938 0.00173 0.00000 0.01759 0.01830 2.88769 R3 2.14521 -0.00002 0.00000 -0.00370 -0.00370 2.14151 R4 2.09670 0.00035 0.00000 -0.00102 -0.00102 2.09569 R5 2.86035 -0.00168 0.00000 0.00313 0.00293 2.86328 R6 2.10139 0.00045 0.00000 0.00226 0.00226 2.10365 R7 2.87971 0.00144 0.00000 -0.00854 -0.00905 2.87066 R8 3.04577 -0.01697 0.00000 -0.10588 -0.10517 2.94060 R9 2.85179 -0.00099 0.00000 0.00455 0.00471 2.85651 R10 2.10117 -0.00086 0.00000 -0.00003 -0.00003 2.10114 R11 2.86680 0.00486 0.00000 0.03848 0.03844 2.90524 R12 2.08656 0.00456 0.00000 0.04880 0.04880 2.13536 R13 2.11732 0.00100 0.00000 0.01220 0.01220 2.12952 R14 2.53784 0.00251 0.00000 0.00370 0.00357 2.54141 R15 2.06334 0.00048 0.00000 0.00017 0.00017 2.06350 R16 2.06868 0.00046 0.00000 0.00081 0.00081 2.06949 R17 2.65559 0.00645 0.00000 0.01222 0.01264 2.66823 R18 2.82751 0.00243 0.00000 -0.00049 0.00042 2.82794 R19 2.30056 0.00025 0.00000 -0.00109 -0.00109 2.29947 R20 2.65943 0.00630 0.00000 0.01140 0.01075 2.67018 R21 2.83918 0.00177 0.00000 0.00120 0.00036 2.83953 R22 2.30102 0.00055 0.00000 -0.00102 -0.00102 2.30000 R23 2.91271 -0.00096 0.00000 -0.00915 -0.00994 2.90277 R24 2.15186 -0.00207 0.00000 -0.00198 -0.00198 2.14988 R25 2.18513 -0.00216 0.00000 0.00242 0.00242 2.18755 A1 1.92730 -0.00297 0.00000 -0.04465 -0.04463 1.88267 A2 1.83485 0.00023 0.00000 -0.00300 -0.00244 1.83240 A3 2.02015 0.00035 0.00000 0.00865 0.00797 2.02812 A4 1.79177 0.00248 0.00000 0.03136 0.03056 1.82233 A5 2.03341 0.00069 0.00000 0.00290 0.00296 2.03637 A6 1.82548 -0.00024 0.00000 0.01300 0.01282 1.83830 A7 1.75125 -0.00036 0.00000 -0.01305 -0.01326 1.73799 A8 2.01307 -0.00073 0.00000 0.00131 0.00159 2.01466 A9 1.89296 0.00276 0.00000 0.02483 0.02447 1.91743 A10 2.00549 -0.00015 0.00000 -0.00588 -0.00589 1.99960 A11 1.88439 -0.00026 0.00000 -0.00386 -0.00358 1.88080 A12 1.90718 -0.00100 0.00000 -0.00237 -0.00263 1.90455 A13 1.93081 -0.00075 0.00000 0.01212 0.01166 1.94246 A14 2.01535 -0.00164 0.00000 0.01071 0.01116 2.02651 A15 1.73973 0.00466 0.00000 -0.00162 -0.00181 1.73792 A16 1.92643 0.00027 0.00000 -0.01119 -0.01140 1.91502 A17 1.85162 -0.00103 0.00000 -0.00853 -0.00800 1.84362 A18 1.98673 -0.00122 0.00000 -0.00153 -0.00181 1.98491 A19 1.84070 0.00461 0.00000 0.02471 0.02377 1.86447 A20 1.95650 0.00001 0.00000 -0.02903 -0.02899 1.92751 A21 2.03942 -0.00418 0.00000 -0.04207 -0.04191 1.99751 A22 1.79184 0.01129 0.00000 0.10984 0.11079 1.90263 A23 1.82633 -0.00236 0.00000 -0.09711 -0.09516 1.73117 A24 1.98060 -0.00179 0.00000 -0.01098 -0.01137 1.96923 A25 2.09733 0.00076 0.00000 0.00396 0.00413 2.10145 A26 2.20325 0.00103 0.00000 0.00659 0.00681 2.21007 A27 2.03897 0.00008 0.00000 0.00035 0.00020 2.03917 A28 2.06597 -0.00019 0.00000 -0.00176 -0.00170 2.06427 A29 2.17619 0.00016 0.00000 0.00138 0.00146 2.17765 A30 1.87451 0.00002 0.00000 -0.01762 -0.02054 1.85397 A31 2.03189 0.00069 0.00000 0.00669 0.00812 2.04001 A32 2.37674 -0.00069 0.00000 0.01104 0.01247 2.38920 A33 1.90082 -0.00229 0.00000 -0.03055 -0.03553 1.86529 A34 1.89582 0.00074 0.00000 -0.02516 -0.03162 1.86419 A35 2.01875 0.00083 0.00000 0.00541 0.00685 2.02560 A36 2.36413 -0.00156 0.00000 0.01136 0.01229 2.37642 A37 2.15708 -0.00528 0.00000 -0.02017 -0.01879 2.13830 A38 1.94561 0.00049 0.00000 0.01503 0.01586 1.96147 A39 1.85666 0.00209 0.00000 0.02254 0.02216 1.87882 A40 1.80068 0.00110 0.00000 -0.00847 -0.01085 1.78983 A41 1.85476 0.00191 0.00000 0.00868 0.00903 1.86379 A42 1.82183 0.00052 0.00000 -0.01975 -0.01981 1.80202 A43 2.30452 -0.00447 0.00000 0.05361 0.05587 2.36039 A44 1.92112 -0.00218 0.00000 -0.02428 -0.02507 1.89605 A45 1.83887 0.00194 0.00000 -0.02525 -0.02553 1.81334 A46 1.84464 0.00138 0.00000 0.00122 -0.00110 1.84354 A47 1.68143 0.00394 0.00000 -0.02014 -0.01957 1.66186 A48 1.79888 0.00207 0.00000 0.00374 0.00355 1.80243 A49 3.63254 0.01591 0.00000 0.13454 0.13456 3.76710 A50 4.17337 0.00340 0.00000 -0.11354 -0.11417 4.05920 D1 -1.36183 0.00228 0.00000 -0.03564 -0.03464 -1.39647 D2 2.75611 0.00311 0.00000 -0.02004 -0.01916 2.73695 D3 0.61120 0.00278 0.00000 -0.03721 -0.03634 0.57486 D4 0.55905 0.00399 0.00000 -0.02004 -0.01963 0.53942 D5 -1.60620 0.00482 0.00000 -0.00444 -0.00415 -1.61035 D6 2.53207 0.00448 0.00000 -0.02161 -0.02133 2.51074 D7 2.56343 0.00402 0.00000 -0.00155 -0.00125 2.56218 D8 0.39818 0.00485 0.00000 0.01405 0.01423 0.41242 D9 -1.74673 0.00452 0.00000 -0.00312 -0.00295 -1.74968 D10 0.58110 -0.00336 0.00000 0.05605 0.05588 0.63698 D11 2.81824 -0.00529 0.00000 0.00122 0.00108 2.81932 D12 -1.36774 -0.00368 0.00000 0.06149 0.06199 -1.30575 D13 0.86940 -0.00561 0.00000 0.00666 0.00719 0.87659 D14 2.93250 -0.00530 0.00000 0.02427 0.02462 2.95712 D15 -1.11354 -0.00723 0.00000 -0.03056 -0.03018 -1.14372 D16 0.93262 0.00130 0.00000 0.01283 0.01293 0.94555 D17 -2.14516 0.00119 0.00000 0.01936 0.01925 -2.12591 D18 3.10310 0.00008 0.00000 0.00230 0.00284 3.10594 D19 0.02531 -0.00003 0.00000 0.00883 0.00916 0.03447 D20 -1.04698 -0.00151 0.00000 -0.00765 -0.00714 -1.05411 D21 2.15842 -0.00162 0.00000 -0.00112 -0.00081 2.15761 D22 3.03788 0.00462 0.00000 0.03069 0.03228 3.07016 D23 -1.08584 0.00195 0.00000 0.01536 0.01548 -1.07035 D24 0.88978 0.00397 0.00000 0.01187 0.01250 0.90229 D25 -1.36230 0.00533 0.00000 0.02512 0.02635 -1.33595 D26 0.79717 0.00266 0.00000 0.00979 0.00955 0.80672 D27 2.77279 0.00467 0.00000 0.00630 0.00657 2.77936 D28 0.83018 0.00432 0.00000 0.01372 0.01502 0.84520 D29 2.98965 0.00165 0.00000 -0.00161 -0.00177 2.98787 D30 -1.31792 0.00367 0.00000 -0.00510 -0.00475 -1.32267 D31 0.51481 0.00321 0.00000 -0.04985 -0.05000 0.46481 D32 -1.67173 0.00235 0.00000 -0.00236 -0.00261 -1.67434 D33 2.62463 -0.00019 0.00000 0.06369 0.06416 2.68879 D34 2.71839 0.00159 0.00000 -0.04599 -0.04626 2.67213 D35 0.53185 0.00073 0.00000 0.00150 0.00114 0.53298 D36 -1.45498 -0.00181 0.00000 0.06755 0.06791 -1.38707 D37 -1.42920 0.00242 0.00000 -0.04355 -0.04403 -1.47323 D38 2.66744 0.00156 0.00000 0.00394 0.00336 2.67081 D39 0.68062 -0.00098 0.00000 0.06999 0.07013 0.75075 D40 -0.98757 -0.00148 0.00000 0.02146 0.02150 -0.96607 D41 2.21963 -0.00229 0.00000 0.02191 0.02206 2.24170 D42 3.04328 0.00107 0.00000 0.00656 0.00656 3.04983 D43 -0.03271 0.00027 0.00000 0.00701 0.00712 -0.02559 D44 0.88326 0.00305 0.00000 0.02055 0.02036 0.90362 D45 -2.19273 0.00225 0.00000 0.02100 0.02093 -2.17180 D46 -2.95569 -0.00823 0.00000 0.03458 0.03382 -2.92187 D47 0.95701 -0.00084 0.00000 -0.00513 -0.00524 0.95177 D48 -0.97137 -0.00323 0.00000 0.01344 0.01285 -0.95852 D49 1.32200 -0.00894 0.00000 0.02477 0.02441 1.34641 D50 -1.04849 -0.00154 0.00000 -0.01495 -0.01465 -1.06313 D51 -2.97687 -0.00393 0.00000 0.00363 0.00345 -2.97342 D52 -0.79982 -0.00782 0.00000 0.04564 0.04516 -0.75466 D53 3.11288 -0.00042 0.00000 0.00593 0.00610 3.11898 D54 1.18450 -0.00281 0.00000 0.02451 0.02420 1.20869 D55 0.17119 -0.00134 0.00000 -0.00694 -0.00683 0.16436 D56 -3.04061 -0.00049 0.00000 -0.00756 -0.00757 -3.04818 D57 -3.03880 -0.00124 0.00000 -0.01411 -0.01381 -3.05261 D58 0.03258 -0.00039 0.00000 -0.01473 -0.01455 0.01804 D59 0.43148 -0.00185 0.00000 0.13000 0.12908 0.56056 D60 -2.71863 -0.00098 0.00000 0.14045 0.13934 -2.57929 D61 -2.64336 0.00767 0.00000 -0.05898 -0.05968 -2.70304 D62 -0.24944 -0.00048 0.00000 -0.02964 -0.02972 -0.27915 D63 1.59216 0.00324 0.00000 -0.03194 -0.03241 1.55975 D64 0.50924 0.00653 0.00000 -0.07241 -0.07297 0.43627 D65 2.90316 -0.00162 0.00000 -0.04306 -0.04301 2.86015 D66 -1.53842 0.00210 0.00000 -0.04536 -0.04570 -1.58412 D67 -0.44321 0.00277 0.00000 -0.18309 -0.18141 -0.62462 D68 2.61262 0.00280 0.00000 -0.26238 -0.26044 2.35218 D69 2.48742 -0.00446 0.00000 0.15290 0.15232 2.63974 D70 0.26459 -0.00204 0.00000 0.15597 0.15515 0.41974 D71 -1.64681 -0.00372 0.00000 0.17796 0.17805 -1.46876 D72 -0.54389 -0.00472 0.00000 0.25601 0.25643 -0.28746 D73 -2.76672 -0.00230 0.00000 0.25908 0.25926 -2.50746 D74 1.60507 -0.00398 0.00000 0.28107 0.28216 1.88722 D75 0.21593 -0.00052 0.00000 0.00405 0.00411 0.22005 D76 -2.35803 0.00714 0.00000 -0.05261 -0.05291 -2.41094 D77 2.17039 0.00182 0.00000 -0.03248 -0.03267 2.13772 D78 2.56588 -0.00614 0.00000 -0.01787 -0.01736 2.54852 D79 -0.00808 0.00152 0.00000 -0.07453 -0.07439 -0.08247 D80 -1.76284 -0.00380 0.00000 -0.05440 -0.05415 -1.81699 D81 -1.78140 -0.00348 0.00000 -0.01839 -0.01807 -1.79947 D82 1.92783 0.00419 0.00000 -0.07505 -0.07510 1.85273 D83 0.17306 -0.00114 0.00000 -0.05492 -0.05486 0.11821 Item Value Threshold Converged? Maximum Force 0.016974 0.000450 NO RMS Force 0.003694 0.000300 NO Maximum Displacement 0.412649 0.001800 NO RMS Displacement 0.055624 0.001200 NO Predicted change in Energy= 4.739476D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.014552 -0.781732 1.454664 2 6 0 -0.657359 -1.424334 0.086243 3 6 0 -0.813899 1.193846 -0.025196 4 6 0 -0.560451 0.676934 1.420489 5 1 0 -2.146302 -0.724635 1.465151 6 1 0 -0.742201 -1.366951 2.356442 7 1 0 -1.081607 1.271464 2.227829 8 1 0 0.509594 0.888379 1.703652 9 6 0 -1.813558 -0.906546 -0.744944 10 6 0 -1.936194 0.431653 -0.691862 11 1 0 -0.988291 2.286897 -0.130510 12 1 0 -0.550960 -2.532428 0.091697 13 1 0 -2.484137 -1.602554 -1.253147 14 1 0 -2.751236 1.002731 -1.148897 15 6 0 1.157226 0.967891 -2.008597 16 8 0 1.948496 -0.170243 -2.277283 17 6 0 1.271197 -1.280400 -1.724664 18 6 0 0.618475 -0.804576 -0.457618 19 6 0 0.477477 0.705452 -0.701494 20 1 0 1.406790 -0.864056 0.360492 21 1 0 1.320726 1.159533 -0.051275 22 8 0 1.183866 1.863414 -2.832005 23 8 0 1.200824 -2.269376 -2.430584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553416 0.000000 3 C 2.476521 2.625221 0.000000 4 C 1.528098 2.490970 1.556098 0.000000 5 H 1.133238 2.146606 2.770740 2.116912 0.000000 6 H 1.108990 2.272508 3.497859 2.255329 1.782826 7 H 2.194970 3.468963 2.270202 1.129986 2.387397 8 H 2.274706 3.053921 2.198605 1.126893 3.116486 9 C 2.343558 1.515180 2.434954 2.960876 2.242393 10 C 2.632357 2.384440 1.511597 2.532757 2.456390 11 H 3.453976 3.732255 1.111874 2.276098 3.599507 12 H 2.266612 1.113204 3.737367 3.473583 2.774816 13 H 3.188366 2.272190 3.481007 4.005617 2.876460 14 H 3.602626 3.435191 2.247777 3.392260 3.191079 15 C 4.446569 3.661121 2.805400 3.846258 5.083785 16 O 4.804269 3.734899 3.816210 4.548191 5.574991 17 C 3.947333 2.649420 3.654819 4.132562 4.707769 18 C 2.514781 1.519090 2.496472 2.666838 3.368594 19 C 3.014446 2.538576 1.537387 2.362397 3.691032 20 H 2.658361 2.156347 3.052077 2.714458 3.723462 21 H 3.389673 3.257007 2.135060 2.436763 4.227283 22 O 5.495941 4.766084 3.509639 4.747007 6.021093 23 O 4.713399 3.240579 4.673212 5.158837 5.363415 6 7 8 9 10 6 H 0.000000 7 H 2.663263 0.000000 8 H 2.660759 1.718557 0.000000 9 C 3.313362 3.757241 3.822881 0.000000 10 C 3.735338 3.155978 3.453834 1.344855 0.000000 11 H 4.426747 2.569353 2.750212 3.355097 2.157676 12 H 2.554208 4.394796 3.927479 2.222074 3.364315 13 H 4.014845 4.726972 4.889769 1.091959 2.180202 14 H 4.683910 3.776527 4.333951 2.165124 1.095128 15 C 5.302157 4.801233 3.769157 3.733081 3.404496 16 O 5.490297 5.617480 4.363366 4.128347 4.238709 17 C 4.551558 5.260218 4.127589 3.258117 3.779571 18 C 3.175947 3.796294 2.747552 2.451068 2.847712 19 C 3.890173 3.366311 2.412307 2.801655 2.429170 20 H 2.975715 3.773528 2.383289 3.405060 3.736557 21 H 4.054120 3.313314 1.952237 3.817538 3.398189 22 O 6.408196 5.575365 4.688019 4.584000 4.045358 23 O 5.244552 6.280752 5.247964 3.712841 4.489944 11 12 13 14 15 11 H 0.000000 12 H 4.844226 0.000000 13 H 4.315751 2.531886 0.000000 14 H 2.407108 4.344840 2.621016 0.000000 15 C 3.141693 4.425083 4.520777 4.002047 0.000000 16 O 4.389862 4.176034 4.769550 4.973591 1.411966 17 C 4.513559 2.861292 3.798506 4.660919 2.269013 18 C 3.499415 2.157497 3.300885 3.885766 2.416077 19 C 2.230575 3.488653 3.795046 3.273092 1.496479 20 H 3.988233 2.586213 4.276509 4.801284 3.005144 21 H 2.570756 4.141765 4.852897 4.220217 1.973465 22 O 3.492231 5.557074 5.287719 4.365622 1.216829 23 O 5.553575 3.082181 3.925551 5.288496 3.264946 16 17 18 19 20 16 O 0.000000 17 C 1.413000 0.000000 18 C 2.341477 1.502617 0.000000 19 C 2.326768 2.370754 1.536080 0.000000 20 H 2.780769 2.130634 1.137666 2.110638 0.000000 21 H 2.667866 2.959046 2.125087 1.157602 2.066851 22 O 2.242351 3.334276 3.616013 2.525656 4.204857 23 O 2.233579 1.217108 2.525344 3.516047 3.131685 21 22 23 21 H 0.000000 22 O 2.871696 0.000000 23 O 4.175273 4.152274 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.434440 -0.624108 -0.617054 2 6 0 1.176184 -1.269723 0.025655 3 6 0 1.143448 1.353262 0.128938 4 6 0 2.084733 0.816474 -0.987878 5 1 0 3.178573 -0.524154 0.231772 6 1 0 2.952193 -1.225867 -1.391441 7 1 0 3.025171 1.424408 -1.139081 8 1 0 1.598370 0.985043 -1.990336 9 6 0 1.289043 -0.702302 1.426036 10 6 0 1.383539 0.639163 1.439414 11 1 0 1.156224 2.452892 0.292993 12 1 0 1.132251 -2.381068 -0.021296 13 1 0 1.353784 -1.368584 2.288736 14 1 0 1.556907 1.244127 2.335665 15 6 0 -1.640618 1.067220 -0.064525 16 8 0 -2.338054 -0.098133 -0.450770 17 6 0 -1.456412 -1.185805 -0.260389 18 6 0 -0.079327 -0.694875 -0.607494 19 6 0 -0.201391 0.821172 -0.392453 20 1 0 0.028767 -0.790266 -1.735989 21 1 0 -0.266267 1.238106 -1.470414 22 8 0 -2.299657 1.967120 0.421808 23 8 0 -1.927015 -2.166175 0.286199 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3578863 0.8044364 0.6371351 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4201093326 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\endo_am1_optfreq no eigen v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999621 -0.024581 -0.000526 -0.012347 Ang= -3.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.984201272092E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9979 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 0.002748701 0.005862105 -0.001464780 2 6 -0.008666211 0.004120489 -0.008598177 3 6 -0.001164167 -0.016591541 -0.016541041 4 6 -0.014061150 0.011482773 0.013933446 5 1 0.000437473 -0.004753078 0.009649941 6 1 0.011181030 0.001473151 -0.002506271 7 1 -0.007628614 -0.002932856 -0.010755896 8 1 -0.001213066 -0.011427848 -0.001254640 9 6 0.002397368 -0.001280191 -0.004158889 10 6 -0.000202982 0.006356312 -0.005758437 11 1 0.004314971 0.001280558 0.005298136 12 1 -0.004200925 -0.000495570 0.003460053 13 1 -0.000107468 0.000026392 0.000166484 14 1 0.000389440 0.000112736 -0.000454001 15 6 -0.016901791 -0.008118606 -0.010164726 16 8 -0.003859430 0.000051769 -0.018576016 17 6 -0.013932913 0.003314313 -0.006956284 18 6 0.014594585 -0.007008564 0.017646959 19 6 0.027689338 0.026766170 0.029435414 20 1 -0.001244596 -0.010640678 -0.001741982 21 1 -0.004134286 0.005263744 -0.001449433 22 8 0.004416084 0.001902627 0.003996258 23 8 0.009148609 -0.004764205 0.006793883 ------------------------------------------------------------------- Cartesian Forces: Max 0.029435414 RMS 0.009611472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008488710 RMS 0.003513535 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00040 0.00516 0.00771 0.00966 0.01078 Eigenvalues --- 0.01469 0.01489 0.01962 0.02076 0.02642 Eigenvalues --- 0.02973 0.03070 0.03327 0.03649 0.04039 Eigenvalues --- 0.04138 0.04251 0.04297 0.04573 0.05013 Eigenvalues --- 0.05418 0.06170 0.06226 0.06798 0.06911 Eigenvalues --- 0.07764 0.08446 0.09150 0.09453 0.10215 Eigenvalues --- 0.10598 0.10766 0.12626 0.13868 0.17126 Eigenvalues --- 0.17906 0.19468 0.21587 0.22356 0.24924 Eigenvalues --- 0.26770 0.28094 0.29507 0.30748 0.30938 Eigenvalues --- 0.31631 0.32097 0.32826 0.33285 0.33699 Eigenvalues --- 0.34614 0.36278 0.36741 0.38342 0.38677 Eigenvalues --- 0.39062 0.40686 0.42098 0.51491 0.58125 Eigenvalues --- 0.70881 1.18138 1.19254 Eigenvectors required to have negative eigenvalues: D72 D74 D69 D61 D73 1 0.28675 0.25131 0.20417 -0.20342 0.19956 D64 D68 D52 D49 D76 1 -0.19943 -0.18479 0.17931 0.17469 -0.17178 RFO step: Lambda0=3.607277049D-02 Lambda=-1.05253980D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.853 Iteration 1 RMS(Cart)= 0.05656823 RMS(Int)= 0.02569574 Iteration 2 RMS(Cart)= 0.02027581 RMS(Int)= 0.00198022 Iteration 3 RMS(Cart)= 0.00097664 RMS(Int)= 0.00164724 Iteration 4 RMS(Cart)= 0.00000194 RMS(Int)= 0.00164724 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00164724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93553 0.00411 0.00000 0.00324 0.00164 2.93717 R2 2.88769 -0.00502 0.00000 -0.03088 -0.03207 2.85562 R3 2.14151 -0.00059 0.00000 0.00188 0.00188 2.14339 R4 2.09569 -0.00007 0.00000 0.00126 0.00126 2.09695 R5 2.86328 0.00171 0.00000 0.00994 0.01066 2.87394 R6 2.10365 0.00011 0.00000 -0.00263 -0.00263 2.10102 R7 2.87066 0.00244 0.00000 0.00153 0.00111 2.87177 R8 2.94060 0.00227 0.00000 0.10629 0.10715 3.04775 R9 2.85651 0.00015 0.00000 -0.00254 -0.00327 2.85324 R10 2.10114 0.00008 0.00000 0.00068 0.00068 2.10182 R11 2.90524 -0.00386 0.00000 -0.04769 -0.04601 2.85924 R12 2.13536 -0.00571 0.00000 -0.04076 -0.04076 2.09461 R13 2.12952 -0.00361 0.00000 -0.01049 -0.01049 2.11903 R14 2.54141 0.00253 0.00000 0.00479 0.00454 2.54595 R15 2.06350 -0.00003 0.00000 -0.00029 -0.00029 2.06321 R16 2.06949 -0.00004 0.00000 0.00007 0.00007 2.06956 R17 2.66823 0.00612 0.00000 0.02287 0.02212 2.69035 R18 2.82794 0.00374 0.00000 0.01500 0.01726 2.84519 R19 2.29947 -0.00121 0.00000 -0.00307 -0.00307 2.29640 R20 2.67018 0.00820 0.00000 0.03213 0.02889 2.69908 R21 2.83953 0.00433 0.00000 0.00522 0.00428 2.84382 R22 2.30000 -0.00060 0.00000 -0.00413 -0.00413 2.29587 R23 2.90277 0.00512 0.00000 0.01676 0.01998 2.92275 R24 2.14988 -0.00156 0.00000 -0.00023 -0.00023 2.14965 R25 2.18755 -0.00176 0.00000 0.01597 0.01597 2.20352 A1 1.88267 0.00046 0.00000 0.01072 0.01009 1.89276 A2 1.83240 0.00092 0.00000 -0.00448 -0.00434 1.82807 A3 2.02812 0.00004 0.00000 0.00193 0.00206 2.03018 A4 1.82233 -0.00100 0.00000 0.00076 0.00079 1.82312 A5 2.03637 -0.00011 0.00000 -0.00018 0.00010 2.03647 A6 1.83830 -0.00036 0.00000 -0.01069 -0.01077 1.82753 A7 1.73799 0.00248 0.00000 0.01251 0.01287 1.75086 A8 2.01466 -0.00077 0.00000 0.00321 0.00281 2.01747 A9 1.91743 0.00000 0.00000 -0.00064 0.00010 1.91752 A10 1.99960 0.00008 0.00000 0.00291 0.00279 2.00239 A11 1.88080 -0.00240 0.00000 -0.04079 -0.04143 1.83937 A12 1.90455 0.00055 0.00000 0.01815 0.01795 1.92250 A13 1.94246 -0.00130 0.00000 -0.00066 -0.00092 1.94154 A14 2.02651 -0.00038 0.00000 -0.01165 -0.01285 2.01366 A15 1.73792 0.00317 0.00000 0.01548 0.01656 1.75448 A16 1.91502 0.00081 0.00000 0.00105 0.00168 1.91671 A17 1.84362 -0.00080 0.00000 -0.02653 -0.02547 1.81815 A18 1.98491 -0.00149 0.00000 0.02190 0.02073 2.00564 A19 1.86447 0.00403 0.00000 -0.00254 -0.00217 1.86230 A20 1.92751 -0.00002 0.00000 0.04351 0.04187 1.96938 A21 1.99751 -0.00129 0.00000 0.03880 0.03746 2.03497 A22 1.90263 0.00291 0.00000 -0.07583 -0.07559 1.82704 A23 1.73117 0.00347 0.00000 0.03746 0.03906 1.77023 A24 1.96923 0.00019 0.00000 0.00989 0.01023 1.97945 A25 2.10145 -0.00003 0.00000 -0.00295 -0.00316 2.09829 A26 2.21007 -0.00016 0.00000 -0.00620 -0.00638 2.20368 A27 2.03917 -0.00025 0.00000 0.00247 0.00161 2.04079 A28 2.06427 0.00001 0.00000 -0.00100 -0.00065 2.06362 A29 2.17765 0.00032 0.00000 -0.00229 -0.00183 2.17582 A30 1.85397 0.00158 0.00000 -0.01018 -0.01093 1.84304 A31 2.04001 -0.00033 0.00000 0.00825 0.00838 2.04839 A32 2.38920 -0.00125 0.00000 0.00187 0.00201 2.39121 A33 1.86529 -0.00129 0.00000 -0.04121 -0.04578 1.81951 A34 1.86419 0.00181 0.00000 -0.04280 -0.04964 1.81455 A35 2.02560 -0.00067 0.00000 -0.00284 -0.00564 2.01997 A36 2.37642 -0.00121 0.00000 0.01539 0.01078 2.38720 A37 2.13830 -0.00269 0.00000 0.02846 0.02442 2.16272 A38 1.96147 -0.00106 0.00000 0.02077 0.02259 1.98406 A39 1.87882 0.00109 0.00000 0.01006 0.01135 1.89017 A40 1.78983 0.00021 0.00000 -0.00102 -0.00169 1.78814 A41 1.86379 0.00160 0.00000 -0.05995 -0.05846 1.80533 A42 1.80202 0.00160 0.00000 -0.00738 -0.00879 1.79323 A43 2.36039 -0.00626 0.00000 0.11062 0.11071 2.47110 A44 1.89605 0.00062 0.00000 -0.00854 -0.01214 1.88391 A45 1.81334 0.00169 0.00000 -0.00756 -0.00499 1.80835 A46 1.84354 0.00077 0.00000 -0.01903 -0.02597 1.81757 A47 1.66186 0.00445 0.00000 -0.08600 -0.08459 1.57727 A48 1.80243 0.00144 0.00000 -0.04216 -0.04276 1.75966 A49 3.76710 0.00695 0.00000 -0.07837 -0.07776 3.68934 A50 4.05920 0.00741 0.00000 0.09902 0.09861 4.15781 D1 -1.39647 0.00560 0.00000 0.00256 0.00287 -1.39360 D2 2.73695 0.00422 0.00000 -0.01113 -0.01090 2.72605 D3 0.57486 0.00407 0.00000 -0.03734 -0.03735 0.53751 D4 0.53942 0.00507 0.00000 0.00581 0.00594 0.54535 D5 -1.61035 0.00370 0.00000 -0.00788 -0.00784 -1.61818 D6 2.51074 0.00355 0.00000 -0.03409 -0.03429 2.47646 D7 2.56218 0.00527 0.00000 -0.00941 -0.00919 2.55300 D8 0.41242 0.00389 0.00000 -0.02310 -0.02296 0.38946 D9 -1.74968 0.00374 0.00000 -0.04931 -0.04941 -1.79909 D10 0.63698 -0.00666 0.00000 0.00318 0.00287 0.63984 D11 2.81932 -0.00559 0.00000 0.07703 0.07740 2.89672 D12 -1.30575 -0.00744 0.00000 0.00357 0.00332 -1.30243 D13 0.87659 -0.00636 0.00000 0.07742 0.07786 0.95445 D14 2.95712 -0.00625 0.00000 0.01638 0.01604 2.97317 D15 -1.14372 -0.00518 0.00000 0.09022 0.09058 -1.05314 D16 0.94555 -0.00028 0.00000 0.00782 0.00814 0.95369 D17 -2.12591 -0.00039 0.00000 -0.00258 -0.00219 -2.12810 D18 3.10594 0.00046 0.00000 0.02149 0.02169 3.12763 D19 0.03447 0.00035 0.00000 0.01109 0.01137 0.04584 D20 -1.05411 -0.00055 0.00000 0.01670 0.01636 -1.03775 D21 2.15761 -0.00066 0.00000 0.00629 0.00604 2.16365 D22 3.07016 0.00417 0.00000 -0.04520 -0.04491 3.02525 D23 -1.07035 0.00098 0.00000 0.00014 0.00019 -1.07017 D24 0.90229 0.00299 0.00000 0.00795 0.00848 0.91077 D25 -1.33595 0.00588 0.00000 -0.05063 -0.04969 -1.38564 D26 0.80672 0.00269 0.00000 -0.00528 -0.00459 0.80213 D27 2.77936 0.00469 0.00000 0.00253 0.00371 2.78306 D28 0.84520 0.00476 0.00000 -0.06194 -0.06184 0.78336 D29 2.98787 0.00158 0.00000 -0.01659 -0.01674 2.97113 D30 -1.32267 0.00358 0.00000 -0.00879 -0.00845 -1.33112 D31 0.46481 0.00411 0.00000 -0.01966 -0.01918 0.44563 D32 -1.67434 0.00201 0.00000 -0.09851 -0.09855 -1.77289 D33 2.68879 -0.00330 0.00000 -0.11868 -0.11778 2.57101 D34 2.67213 0.00374 0.00000 -0.02865 -0.02839 2.64375 D35 0.53298 0.00165 0.00000 -0.10750 -0.10776 0.42523 D36 -1.38707 -0.00367 0.00000 -0.12767 -0.12699 -1.51406 D37 -1.47323 0.00390 0.00000 0.00288 0.00179 -1.47144 D38 2.67081 0.00181 0.00000 -0.07597 -0.07758 2.59323 D39 0.75075 -0.00351 0.00000 -0.09614 -0.09681 0.65394 D40 -0.96607 0.00043 0.00000 0.03880 0.03863 -0.92744 D41 2.24170 -0.00077 0.00000 0.05176 0.05116 2.29286 D42 3.04983 0.00132 0.00000 0.05402 0.05509 3.10493 D43 -0.02559 0.00012 0.00000 0.06699 0.06762 0.04203 D44 0.90362 0.00315 0.00000 0.04322 0.04472 0.94834 D45 -2.17180 0.00194 0.00000 0.05619 0.05725 -2.11455 D46 -2.92187 -0.00849 0.00000 0.09180 0.09489 -2.82698 D47 0.95177 -0.00114 0.00000 -0.03096 -0.03034 0.92143 D48 -0.95852 -0.00375 0.00000 0.02297 0.02387 -0.93465 D49 1.34641 -0.00806 0.00000 0.09497 0.09783 1.44425 D50 -1.06313 -0.00071 0.00000 -0.02779 -0.02739 -1.09052 D51 -2.97342 -0.00331 0.00000 0.02614 0.02681 -2.94661 D52 -0.75466 -0.00765 0.00000 0.09879 0.10118 -0.65347 D53 3.11898 -0.00030 0.00000 -0.02397 -0.02404 3.09494 D54 1.20869 -0.00291 0.00000 0.02996 0.03016 1.23886 D55 0.16436 -0.00125 0.00000 -0.01527 -0.01519 0.14918 D56 -3.04818 0.00003 0.00000 -0.02910 -0.02855 -3.07673 D57 -3.05261 -0.00112 0.00000 -0.00387 -0.00391 -3.05651 D58 0.01804 0.00015 0.00000 -0.01770 -0.01727 0.00077 D59 0.56056 -0.00365 0.00000 0.12180 0.12353 0.68409 D60 -2.57929 -0.00287 0.00000 0.15113 0.15123 -2.42806 D61 -2.70304 0.00724 0.00000 -0.14484 -0.14977 -2.85281 D62 -0.27915 0.00010 0.00000 -0.02344 -0.02583 -0.30498 D63 1.55975 0.00314 0.00000 -0.09818 -0.09743 1.46232 D64 0.43627 0.00622 0.00000 -0.18312 -0.18584 0.25043 D65 2.86015 -0.00092 0.00000 -0.06172 -0.06190 2.79826 D66 -1.58412 0.00212 0.00000 -0.13647 -0.13350 -1.71762 D67 -0.62462 0.00509 0.00000 -0.17092 -0.16840 -0.79303 D68 2.35218 0.00463 0.00000 -0.31431 -0.30993 2.04226 D69 2.63974 -0.00726 0.00000 0.20310 0.20224 2.84199 D70 0.41974 -0.00392 0.00000 0.15308 0.15164 0.57138 D71 -1.46876 -0.00629 0.00000 0.18157 0.18029 -1.28847 D72 -0.28746 -0.00686 0.00000 0.39463 0.39570 0.10824 D73 -2.50746 -0.00353 0.00000 0.34461 0.34510 -2.16237 D74 1.88722 -0.00589 0.00000 0.37310 0.37374 2.26097 D75 0.22005 -0.00209 0.00000 0.01238 0.01155 0.23159 D76 -2.41094 0.00614 0.00000 -0.12961 -0.12498 -2.53592 D77 2.13772 0.00067 0.00000 -0.01798 -0.01623 2.12149 D78 2.54852 -0.00612 0.00000 0.06264 0.05878 2.60730 D79 -0.08247 0.00212 0.00000 -0.07935 -0.07775 -0.16021 D80 -1.81699 -0.00336 0.00000 0.03229 0.03101 -1.78599 D81 -1.79947 -0.00380 0.00000 -0.00477 -0.00726 -1.80673 D82 1.85273 0.00443 0.00000 -0.14676 -0.14379 1.70894 D83 0.11821 -0.00104 0.00000 -0.03513 -0.03504 0.08317 Item Value Threshold Converged? Maximum Force 0.008489 0.000450 NO RMS Force 0.003514 0.000300 NO Maximum Displacement 0.331740 0.001800 NO RMS Displacement 0.067004 0.001200 NO Predicted change in Energy= 2.405607D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.011764 -0.779142 1.485142 2 6 0 -0.666659 -1.435255 0.119045 3 6 0 -0.844683 1.197178 -0.048387 4 6 0 -0.566632 0.664468 1.448285 5 1 0 -2.144623 -0.725816 1.501697 6 1 0 -0.743762 -1.360203 2.391720 7 1 0 -0.991150 1.266816 2.276265 8 1 0 0.533351 0.816474 1.604284 9 6 0 -1.824363 -0.928197 -0.726834 10 6 0 -1.951553 0.412957 -0.711363 11 1 0 -1.049775 2.286819 -0.136057 12 1 0 -0.550156 -2.540858 0.133049 13 1 0 -2.490529 -1.634325 -1.226482 14 1 0 -2.754733 0.968251 -1.207278 15 6 0 1.228862 0.961005 -1.990182 16 8 0 2.088595 -0.168271 -2.101734 17 6 0 1.271750 -1.272179 -1.709097 18 6 0 0.575816 -0.785292 -0.466806 19 6 0 0.412300 0.726942 -0.747078 20 1 0 1.395765 -0.807218 0.321363 21 1 0 1.271087 1.165247 -0.091295 22 8 0 1.295111 1.802017 -2.864839 23 8 0 1.071670 -2.111055 -2.564837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554285 0.000000 3 C 2.507083 2.643752 0.000000 4 C 1.511129 2.487111 1.612798 0.000000 5 H 1.134234 2.144623 2.791148 2.103758 0.000000 6 H 1.109659 2.275221 3.536171 2.240701 1.776795 7 H 2.193683 3.472763 2.330302 1.108418 2.429205 8 H 2.224312 2.952328 2.185231 1.121340 3.092042 9 C 2.361223 1.520822 2.436654 2.974830 2.260504 10 C 2.670007 2.399254 1.509868 2.577857 2.496340 11 H 3.468407 3.750426 1.112236 2.318532 3.599570 12 H 2.268233 1.111813 3.754008 3.464713 2.776671 13 H 3.204838 2.275208 3.480535 4.017488 2.896204 14 H 3.652458 3.449062 2.245825 3.454285 3.252790 15 C 4.486244 3.712667 2.850602 3.890345 5.139939 16 O 4.780278 3.758793 3.832075 4.510689 5.587101 17 C 3.957357 2.669480 3.651707 4.135131 4.720096 18 C 2.516057 1.519676 2.474485 2.659805 3.358470 19 C 3.046154 2.566986 1.513043 2.404544 3.702074 20 H 2.674204 2.165399 3.028849 2.699411 3.732849 21 H 3.387802 3.249878 2.116446 2.449142 4.216730 22 O 5.559351 4.819962 3.588447 4.833544 6.106418 23 O 4.745210 3.268289 4.577044 5.147107 5.366575 6 7 8 9 10 6 H 0.000000 7 H 2.641167 0.000000 8 H 2.643671 1.725825 0.000000 9 C 3.328620 3.811946 3.746572 0.000000 10 C 3.772530 3.252288 3.420497 1.347260 0.000000 11 H 4.447929 2.619760 2.774345 3.359365 2.157670 12 H 2.555979 4.391610 3.822329 2.227932 3.376680 13 H 4.027124 4.788945 4.812847 1.091806 2.178808 14 H 4.734817 3.915921 4.328905 2.166317 1.095163 15 C 5.336695 4.819185 3.663988 3.806220 3.471422 16 O 5.443719 5.541767 4.138003 4.216524 4.312047 17 C 4.570201 5.239306 3.985749 3.266356 3.771583 18 C 3.200465 3.767090 2.618562 2.418449 2.807704 19 C 3.942678 3.376647 2.356178 2.782545 2.384883 20 H 3.028159 3.717611 2.241879 3.388595 3.709432 21 H 4.074663 3.276183 1.881724 3.790544 3.366873 22 O 6.464368 5.651937 4.639465 4.664360 4.136155 23 O 5.331700 6.253120 5.122673 3.628280 4.352686 11 12 13 14 15 11 H 0.000000 12 H 4.860916 0.000000 13 H 4.317426 2.536764 0.000000 14 H 2.406869 4.355512 2.616023 0.000000 15 C 3.223003 4.464981 4.599221 4.059805 0.000000 16 O 4.443053 4.193618 4.887100 5.054657 1.423674 17 C 4.531049 2.884855 3.810355 4.635075 2.251213 18 C 3.491390 2.170173 3.271152 3.836114 2.407633 19 C 2.223562 3.518446 3.772509 3.209379 1.505611 20 H 3.970260 2.612964 4.264177 4.766096 2.915083 21 H 2.578048 4.135513 4.824521 4.182279 1.910306 22 O 3.630396 5.590430 5.368773 4.454651 1.215202 23 O 5.453513 3.177048 3.835065 5.095729 3.129296 16 17 18 19 20 16 O 0.000000 17 C 1.428291 0.000000 18 C 2.311321 1.504882 0.000000 19 C 2.333765 2.379206 1.546655 0.000000 20 H 2.599935 2.086704 1.137544 2.112443 0.000000 21 H 2.547244 2.925462 2.104521 1.166052 2.019022 22 O 2.256985 3.284352 3.600294 2.533782 4.119481 23 O 2.241208 1.214922 2.530861 3.434129 3.183579 21 22 23 21 H 0.000000 22 O 2.845804 0.000000 23 O 4.110028 3.930912 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.465304 -0.532019 -0.683359 2 6 0 1.241478 -1.253078 -0.052387 3 6 0 1.111045 1.373008 0.223459 4 6 0 2.078159 0.898865 -0.976957 5 1 0 3.220309 -0.453853 0.159461 6 1 0 2.997564 -1.079437 -1.488577 7 1 0 2.952080 1.544942 -1.194758 8 1 0 1.465035 1.033866 -1.906073 9 6 0 1.343387 -0.757986 1.381977 10 6 0 1.376706 0.585015 1.483695 11 1 0 1.129662 2.462044 0.448672 12 1 0 1.226469 -2.359311 -0.162617 13 1 0 1.438421 -1.470414 2.203839 14 1 0 1.506376 1.135658 2.421437 15 6 0 -1.701755 1.009919 -0.063337 16 8 0 -2.298860 -0.141193 -0.650922 17 6 0 -1.415438 -1.209635 -0.307394 18 6 0 -0.046164 -0.655402 -0.594768 19 6 0 -0.219232 0.846634 -0.269075 20 1 0 0.008244 -0.661166 -1.730995 21 1 0 -0.311169 1.294096 -1.341923 22 8 0 -2.441841 1.811215 0.472306 23 8 0 -1.888540 -2.079816 0.396165 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3937142 0.7841037 0.6409344 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4107299680 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\endo_am1_optfreq no eigen v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999784 -0.015822 -0.000017 -0.013470 Ang= -2.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.687040432085E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9985 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 -0.006711838 -0.000769798 -0.004955861 2 6 -0.010841488 0.012892064 -0.014049873 3 6 -0.015105279 -0.016909241 0.001536604 4 6 0.000008450 0.014913212 -0.023945154 5 1 0.000004758 -0.004817090 0.008469362 6 1 0.011791181 0.000905947 -0.002743489 7 1 -0.013944882 0.003540757 -0.005239116 8 1 0.001657701 -0.007058259 0.006429732 9 6 0.000370568 -0.000329446 0.000086013 10 6 -0.002638078 0.000639636 -0.001202016 11 1 0.004957501 0.000246126 0.006402257 12 1 -0.003531955 -0.000122239 0.003445786 13 1 -0.000007983 -0.000149746 0.000047796 14 1 -0.000062557 -0.000163215 0.000079201 15 6 -0.020493004 -0.012461379 -0.012831629 16 8 -0.007420329 0.003554035 -0.021140699 17 6 -0.020873429 0.019546564 -0.010482233 18 6 0.020310405 -0.016288795 0.020478686 19 6 0.052916301 0.014566988 0.032621371 20 1 -0.002630535 -0.010262062 0.003126436 21 1 -0.005384700 0.008250569 0.001249439 22 8 0.005651022 0.003757393 0.004868654 23 8 0.011978169 -0.013482019 0.007748734 ------------------------------------------------------------------- Cartesian Forces: Max 0.052916301 RMS 0.012373941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020510438 RMS 0.004197507 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00411 0.00543 0.00772 0.00919 0.01096 Eigenvalues --- 0.01471 0.01532 0.01960 0.02101 0.02642 Eigenvalues --- 0.02945 0.03040 0.03291 0.03631 0.04024 Eigenvalues --- 0.04133 0.04248 0.04296 0.04565 0.05060 Eigenvalues --- 0.05396 0.06146 0.06301 0.06787 0.06999 Eigenvalues --- 0.07901 0.08481 0.09154 0.09472 0.10218 Eigenvalues --- 0.10594 0.10777 0.12644 0.13495 0.16722 Eigenvalues --- 0.17863 0.19363 0.21493 0.22565 0.24840 Eigenvalues --- 0.26697 0.27349 0.29119 0.30662 0.30911 Eigenvalues --- 0.31623 0.32047 0.32810 0.33243 0.33655 Eigenvalues --- 0.34639 0.36274 0.36719 0.37923 0.38334 Eigenvalues --- 0.39017 0.40151 0.42009 0.51476 0.58053 Eigenvalues --- 0.70817 1.18060 1.19247 Eigenvectors required to have negative eigenvalues: D73 D74 D72 D68 D80 1 -0.32991 -0.32655 -0.27288 0.25609 0.17592 D78 D70 D25 D71 D28 1 0.16581 -0.16231 -0.15935 -0.15896 -0.14738 RFO step: Lambda0=7.547411349D-03 Lambda=-4.24031943D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10782706 RMS(Int)= 0.07395022 Iteration 2 RMS(Cart)= 0.04209105 RMS(Int)= 0.03790545 Iteration 3 RMS(Cart)= 0.02414894 RMS(Int)= 0.00789894 Iteration 4 RMS(Cart)= 0.00539425 RMS(Int)= 0.00386492 Iteration 5 RMS(Cart)= 0.00010037 RMS(Int)= 0.00386352 Iteration 6 RMS(Cart)= 0.00000031 RMS(Int)= 0.00386352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93717 -0.00190 0.00000 -0.00101 -0.00150 2.93568 R2 2.85562 0.00322 0.00000 0.00295 0.00428 2.85990 R3 2.14339 -0.00011 0.00000 0.00399 0.00399 2.14738 R4 2.09695 0.00013 0.00000 -0.00092 -0.00092 2.09603 R5 2.87394 -0.00176 0.00000 0.00079 0.00100 2.87494 R6 2.10102 -0.00021 0.00000 -0.00054 -0.00054 2.10048 R7 2.87177 0.00236 0.00000 0.01407 0.01176 2.88353 R8 3.04775 -0.02051 0.00000 -0.00830 -0.00664 3.04110 R9 2.85324 0.00234 0.00000 0.00649 0.00643 2.85967 R10 2.10182 -0.00118 0.00000 -0.00100 -0.00100 2.10082 R11 2.85924 0.00704 0.00000 -0.00937 -0.00771 2.85153 R12 2.09461 0.00335 0.00000 0.02486 0.02486 2.11946 R13 2.11903 0.00156 0.00000 0.00418 0.00418 2.12321 R14 2.54595 -0.00129 0.00000 0.00762 0.00744 2.55339 R15 2.06321 0.00008 0.00000 0.00013 0.00013 2.06334 R16 2.06956 -0.00007 0.00000 -0.00106 -0.00106 2.06850 R17 2.69035 0.00051 0.00000 -0.02525 -0.02018 2.67017 R18 2.84519 0.00077 0.00000 -0.01553 -0.01194 2.83325 R19 2.29640 -0.00060 0.00000 0.00344 0.00344 2.29984 R20 2.69908 0.00726 0.00000 -0.02866 -0.02855 2.67053 R21 2.84382 0.00351 0.00000 0.00172 -0.00351 2.84031 R22 2.29587 0.00188 0.00000 0.00402 0.00402 2.29989 R23 2.92275 -0.00014 0.00000 -0.01682 -0.02188 2.90088 R24 2.14965 0.00047 0.00000 0.00037 0.00037 2.15002 R25 2.20352 -0.00016 0.00000 -0.01476 -0.01476 2.18876 A1 1.89276 -0.00060 0.00000 -0.02583 -0.02832 1.86444 A2 1.82807 0.00124 0.00000 0.01414 0.01375 1.84182 A3 2.03018 -0.00074 0.00000 0.01916 0.02065 2.05084 A4 1.82312 -0.00035 0.00000 -0.00910 -0.00858 1.81454 A5 2.03647 0.00064 0.00000 0.02391 0.02500 2.06148 A6 1.82753 0.00001 0.00000 -0.02587 -0.02612 1.80141 A7 1.75086 -0.00232 0.00000 -0.01127 -0.01039 1.74047 A8 2.01747 0.00132 0.00000 0.01530 0.01632 2.03379 A9 1.91752 -0.00009 0.00000 -0.01598 -0.01854 1.89898 A10 2.00239 -0.00039 0.00000 0.00958 0.00908 2.01147 A11 1.83937 0.00342 0.00000 0.02522 0.02379 1.86317 A12 1.92250 -0.00169 0.00000 -0.02092 -0.01889 1.90360 A13 1.94154 -0.00095 0.00000 0.00707 0.00672 1.94826 A14 2.01366 -0.00205 0.00000 -0.00916 -0.00817 2.00549 A15 1.75448 0.00122 0.00000 0.00261 0.00010 1.75457 A16 1.91671 0.00094 0.00000 0.01850 0.01806 1.93477 A17 1.81815 0.00115 0.00000 -0.02071 -0.01937 1.79878 A18 2.00564 -0.00006 0.00000 -0.00103 -0.00018 2.00546 A19 1.86230 0.00346 0.00000 -0.00839 -0.00859 1.85370 A20 1.96938 0.00053 0.00000 -0.01646 -0.01705 1.95233 A21 2.03497 -0.00447 0.00000 -0.01638 -0.01625 2.01871 A22 1.82704 0.00749 0.00000 0.00297 0.00295 1.82999 A23 1.77023 0.00098 0.00000 -0.02703 -0.02752 1.74271 A24 1.97945 -0.00054 0.00000 -0.00160 -0.00161 1.97784 A25 2.09829 0.00023 0.00000 -0.00004 -0.00015 2.09814 A26 2.20368 0.00036 0.00000 0.00084 0.00095 2.20464 A27 2.04079 0.00047 0.00000 -0.01164 -0.01262 2.02816 A28 2.06362 0.00005 0.00000 0.00701 0.00744 2.07106 A29 2.17582 -0.00049 0.00000 0.00555 0.00599 2.18181 A30 1.84304 0.00007 0.00000 0.02584 0.01675 1.85979 A31 2.04839 -0.00007 0.00000 -0.01483 -0.01053 2.03786 A32 2.39121 -0.00002 0.00000 -0.00997 -0.00567 2.38554 A33 1.81951 -0.00018 0.00000 0.07769 0.06433 1.88384 A34 1.81455 0.00299 0.00000 0.09552 0.06501 1.87957 A35 2.01997 -0.00340 0.00000 0.01624 0.01510 2.03507 A36 2.38720 0.00085 0.00000 -0.02064 -0.02321 2.36399 A37 2.16272 -0.00104 0.00000 -0.01838 -0.01098 2.15175 A38 1.98406 -0.00115 0.00000 -0.01972 -0.01757 1.96650 A39 1.89017 0.00040 0.00000 -0.02264 -0.02457 1.86560 A40 1.78814 -0.00228 0.00000 0.04171 0.03036 1.81850 A41 1.80533 0.00377 0.00000 0.00235 0.00301 1.80834 A42 1.79323 0.00109 0.00000 0.02760 0.02900 1.82223 A43 2.47110 -0.00856 0.00000 -0.09049 -0.07947 2.39163 A44 1.88391 -0.00042 0.00000 0.00236 -0.00308 1.88083 A45 1.80835 0.00004 0.00000 0.04247 0.04298 1.85133 A46 1.81757 0.00448 0.00000 0.02350 0.00794 1.82551 A47 1.57727 0.00574 0.00000 0.04858 0.04955 1.62682 A48 1.75966 0.00407 0.00000 0.03623 0.03682 1.79649 A49 3.68934 0.01096 0.00000 -0.00542 -0.00565 3.68369 A50 4.15781 0.00415 0.00000 -0.08045 -0.08016 4.07765 D1 -1.39360 0.00278 0.00000 -0.05137 -0.05006 -1.44366 D2 2.72605 0.00417 0.00000 -0.06360 -0.06286 2.66319 D3 0.53751 0.00550 0.00000 -0.03370 -0.03432 0.50319 D4 0.54535 0.00271 0.00000 -0.06579 -0.06523 0.48013 D5 -1.61818 0.00410 0.00000 -0.07801 -0.07803 -1.69621 D6 2.47646 0.00543 0.00000 -0.04811 -0.04949 2.42697 D7 2.55300 0.00315 0.00000 -0.07820 -0.07728 2.47572 D8 0.38946 0.00455 0.00000 -0.09043 -0.09008 0.29938 D9 -1.79909 0.00588 0.00000 -0.06052 -0.06154 -1.86063 D10 0.63984 -0.00329 0.00000 0.07350 0.07201 0.71185 D11 2.89672 -0.00602 0.00000 0.03337 0.03267 2.92939 D12 -1.30243 -0.00429 0.00000 0.07220 0.07157 -1.23087 D13 0.95445 -0.00702 0.00000 0.03207 0.03223 0.98667 D14 2.97317 -0.00439 0.00000 0.09785 0.09694 3.07011 D15 -1.05314 -0.00712 0.00000 0.05772 0.05760 -0.99554 D16 0.95369 0.00044 0.00000 -0.01312 -0.01274 0.94095 D17 -2.12810 -0.00046 0.00000 0.00045 -0.00033 -2.12842 D18 3.12763 0.00026 0.00000 0.00307 0.00506 3.13269 D19 0.04584 -0.00064 0.00000 0.01664 0.01747 0.06331 D20 -1.03775 0.00032 0.00000 0.00042 0.00393 -1.03383 D21 2.16365 -0.00058 0.00000 0.01399 0.01634 2.17998 D22 3.02525 0.00811 0.00000 -0.10960 -0.10227 2.92298 D23 -1.07017 0.00216 0.00000 -0.08493 -0.08557 -1.15574 D24 0.91077 0.00311 0.00000 -0.07611 -0.07475 0.83601 D25 -1.38564 0.00703 0.00000 -0.11710 -0.11082 -1.49646 D26 0.80213 0.00108 0.00000 -0.09243 -0.09412 0.70801 D27 2.78306 0.00203 0.00000 -0.08362 -0.08330 2.69976 D28 0.78336 0.00773 0.00000 -0.10174 -0.09599 0.68738 D29 2.97113 0.00178 0.00000 -0.07706 -0.07928 2.89185 D30 -1.33112 0.00272 0.00000 -0.06825 -0.06846 -1.39959 D31 0.44563 0.00369 0.00000 -0.05125 -0.05093 0.39471 D32 -1.77289 0.00338 0.00000 -0.00949 -0.00956 -1.78245 D33 2.57101 -0.00046 0.00000 0.02921 0.02923 2.60024 D34 2.64375 0.00246 0.00000 -0.02714 -0.02685 2.61690 D35 0.42523 0.00216 0.00000 0.01461 0.01452 0.43975 D36 -1.51406 -0.00168 0.00000 0.05332 0.05332 -1.46075 D37 -1.47144 0.00212 0.00000 -0.03159 -0.03143 -1.50287 D38 2.59323 0.00182 0.00000 0.01016 0.00994 2.60316 D39 0.65394 -0.00203 0.00000 0.04887 0.04873 0.70267 D40 -0.92744 -0.00194 0.00000 -0.00499 -0.00456 -0.93199 D41 2.29286 -0.00229 0.00000 -0.01751 -0.01629 2.27657 D42 3.10493 0.00077 0.00000 -0.01299 -0.01360 3.09133 D43 0.04203 0.00042 0.00000 -0.02551 -0.02533 0.01671 D44 0.94834 -0.00035 0.00000 -0.00936 -0.01134 0.93700 D45 -2.11455 -0.00071 0.00000 -0.02188 -0.02307 -2.13762 D46 -2.82698 -0.00627 0.00000 -0.23075 -0.23163 -3.05861 D47 0.92143 0.00239 0.00000 -0.08892 -0.08904 0.83240 D48 -0.93465 -0.00198 0.00000 -0.14719 -0.14732 -1.08197 D49 1.44425 -0.00606 0.00000 -0.23262 -0.23271 1.21154 D50 -1.09052 0.00260 0.00000 -0.09080 -0.09011 -1.18064 D51 -2.94661 -0.00177 0.00000 -0.14907 -0.14839 -3.09500 D52 -0.65347 -0.00798 0.00000 -0.24077 -0.24170 -0.89518 D53 3.09494 0.00069 0.00000 -0.09895 -0.09911 2.99584 D54 1.23886 -0.00369 0.00000 -0.15722 -0.15739 1.08147 D55 0.14918 -0.00200 0.00000 0.03364 0.03397 0.18315 D56 -3.07673 -0.00159 0.00000 0.04705 0.04653 -3.03020 D57 -3.05651 -0.00104 0.00000 0.01905 0.02060 -3.03591 D58 0.00077 -0.00063 0.00000 0.03247 0.03316 0.03393 D59 0.68409 -0.00441 0.00000 -0.13901 -0.13870 0.54538 D60 -2.42806 -0.00368 0.00000 -0.16693 -0.16752 -2.59557 D61 -2.85281 0.00857 0.00000 0.06478 0.06296 -2.78985 D62 -0.30498 -0.00071 0.00000 -0.07661 -0.07798 -0.38296 D63 1.46232 0.00523 0.00000 -0.02532 -0.02572 1.43660 D64 0.25043 0.00762 0.00000 0.10126 0.10049 0.35092 D65 2.79826 -0.00166 0.00000 -0.04012 -0.04045 2.75781 D66 -1.71762 0.00427 0.00000 0.01117 0.01181 -1.70582 D67 -0.79303 0.00550 0.00000 0.30500 0.30852 -0.48451 D68 2.04226 0.00684 0.00000 0.51733 0.52830 2.57055 D69 2.84199 -0.01096 0.00000 -0.34467 -0.34954 2.49245 D70 0.57138 -0.00594 0.00000 -0.34424 -0.34638 0.22500 D71 -1.28847 -0.00752 0.00000 -0.38766 -0.38862 -1.67709 D72 0.10824 -0.01169 0.00000 -0.64762 -0.64702 -0.53878 D73 -2.16237 -0.00667 0.00000 -0.64719 -0.64386 -2.80623 D74 2.26097 -0.00826 0.00000 -0.69061 -0.68610 1.57487 D75 0.23159 -0.00188 0.00000 0.13122 0.13066 0.36225 D76 -2.53592 0.00770 0.00000 0.25854 0.25701 -2.27891 D77 2.12149 -0.00032 0.00000 0.19311 0.19256 2.31405 D78 2.60730 -0.00613 0.00000 0.12731 0.12832 2.73562 D79 -0.16021 0.00345 0.00000 0.25462 0.25467 0.09446 D80 -1.78599 -0.00457 0.00000 0.18920 0.19022 -1.59577 D81 -1.80673 -0.00247 0.00000 0.15082 0.15102 -1.65571 D82 1.70894 0.00711 0.00000 0.27814 0.27737 1.98631 D83 0.08317 -0.00091 0.00000 0.21271 0.21292 0.29609 Item Value Threshold Converged? Maximum Force 0.020510 0.000450 NO RMS Force 0.004198 0.000300 NO Maximum Displacement 1.012741 0.001800 NO RMS Displacement 0.163052 0.001200 NO Predicted change in Energy=-2.591759D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.057995 -0.818113 1.437482 2 6 0 -0.687538 -1.413148 0.051107 3 6 0 -0.796674 1.218447 0.014804 4 6 0 -0.510221 0.592308 1.469344 5 1 0 -2.184972 -0.674187 1.415453 6 1 0 -0.901723 -1.459766 2.328619 7 1 0 -0.912591 1.177064 2.337724 8 1 0 0.591679 0.737918 1.633620 9 6 0 -1.820536 -0.838710 -0.786064 10 6 0 -1.931766 0.504191 -0.686195 11 1 0 -0.953311 2.318984 0.001420 12 1 0 -0.572702 -2.517524 -0.000493 13 1 0 -2.490150 -1.504007 -1.334865 14 1 0 -2.736816 1.102001 -1.125138 15 6 0 1.012217 0.927184 -2.101504 16 8 0 1.900476 -0.152314 -2.307011 17 6 0 1.397413 -1.269856 -1.603368 18 6 0 0.598858 -0.754756 -0.438864 19 6 0 0.422099 0.740906 -0.735878 20 1 0 1.336721 -0.786209 0.426596 21 1 0 1.333528 1.219968 -0.205485 22 8 0 0.910338 1.733143 -3.007702 23 8 0 1.607589 -2.363160 -2.095021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553493 0.000000 3 C 2.497975 2.634107 0.000000 4 C 1.513394 2.462660 1.609283 0.000000 5 H 1.136344 2.156342 2.733359 2.100406 0.000000 6 H 1.109173 2.288037 3.540847 2.258901 1.760038 7 H 2.193698 3.462436 2.326178 1.121572 2.428305 8 H 2.276209 2.961053 2.186092 1.123553 3.122728 9 C 2.350755 1.521354 2.433430 2.975165 2.237534 10 C 2.649900 2.401647 1.513273 2.583583 2.422729 11 H 3.451755 3.741913 1.111709 2.309229 3.532074 12 H 2.278437 1.111528 3.742709 3.440259 2.828817 13 H 3.194907 2.275650 3.478682 4.022220 2.888943 14 H 3.615564 3.450951 2.253259 3.456711 3.148647 15 C 4.456036 3.605559 2.799228 3.896269 5.015516 16 O 4.818409 3.721322 3.813716 4.541671 5.551574 17 C 3.934446 2.665491 3.691090 4.067958 4.722456 18 C 2.503967 1.525899 2.459035 2.585710 3.345848 19 C 3.056912 2.547663 1.508965 2.398813 3.664360 20 H 2.599532 2.152132 2.956280 2.529590 3.659605 21 H 3.545771 3.329242 2.141562 2.568738 4.312204 22 O 5.490255 4.669975 3.509179 4.833573 5.911047 23 O 4.687333 3.282682 4.802057 5.091622 5.436873 6 7 8 9 10 6 H 0.000000 7 H 2.636868 0.000000 8 H 2.746469 1.717976 0.000000 9 C 3.306233 3.826978 3.762899 0.000000 10 C 3.742622 3.261220 3.435687 1.351196 0.000000 11 H 4.438183 2.600760 2.747879 3.367973 2.173398 12 H 2.579123 4.385517 3.824136 2.234418 3.383490 13 H 3.993267 4.812977 4.830715 1.091873 2.182986 14 H 4.675324 3.914695 4.338454 2.172763 1.094601 15 C 5.383929 4.845004 3.763485 3.587932 3.293791 16 O 5.572326 5.590541 4.246650 4.078033 4.212377 17 C 4.558796 5.182253 3.893386 3.347995 3.882252 18 C 3.226104 3.704841 2.554079 2.445622 2.837284 19 C 3.998325 3.379150 2.375560 2.743559 2.366259 20 H 3.013636 3.544891 2.082056 3.382539 3.685979 21 H 4.312656 3.393347 2.040837 3.810951 3.377212 22 O 6.477233 5.675021 4.757508 4.359791 3.870047 23 O 5.165401 6.207554 4.954950 3.973583 4.767970 11 12 13 14 15 11 H 0.000000 12 H 4.851461 0.000000 13 H 4.331604 2.546443 0.000000 14 H 2.435379 4.364535 2.626044 0.000000 15 C 3.197295 4.335000 4.331859 3.878028 0.000000 16 O 4.424960 4.126845 4.695715 4.947182 1.412995 17 C 4.580504 2.829706 3.903853 4.790225 2.285497 18 C 3.471449 2.161498 3.302449 3.878819 2.400866 19 C 2.219390 3.485367 3.725536 3.203226 1.499291 20 H 3.881654 2.612614 4.273514 4.750465 3.071206 21 H 2.545639 4.200545 4.828670 4.174611 1.945212 22 O 3.587647 5.413952 4.984058 4.152603 1.217022 23 O 5.733738 3.027300 4.255285 5.641088 3.343782 16 17 18 19 20 16 O 0.000000 17 C 1.413182 0.000000 18 C 2.355232 1.503026 0.000000 19 C 2.334931 2.397278 1.535079 0.000000 20 H 2.862211 2.087667 1.137740 2.126019 0.000000 21 H 2.573130 2.856113 2.119844 1.158240 2.103398 22 O 2.241938 3.350730 3.589650 2.526677 4.280577 23 O 2.240215 1.217051 2.519396 3.589970 2.986420 21 22 23 21 H 0.000000 22 O 2.880080 0.000000 23 O 4.060082 4.254273 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.417089 -0.829459 -0.421293 2 6 0 1.120266 -1.245010 0.326310 3 6 0 1.200035 1.338647 -0.180518 4 6 0 2.100517 0.446126 -1.171643 5 1 0 3.142304 -0.498482 0.388519 6 1 0 2.977919 -1.624059 -0.954533 7 1 0 3.027490 0.940984 -1.563767 8 1 0 1.502952 0.377869 -2.120658 9 6 0 1.240473 -0.362109 1.559417 10 6 0 1.406933 0.946367 1.266308 11 1 0 1.307623 2.437304 -0.311953 12 1 0 0.991060 -2.329910 0.530741 13 1 0 1.257219 -0.808859 2.555570 14 1 0 1.612487 1.732886 1.999307 15 6 0 -1.587561 1.097717 -0.097203 16 8 0 -2.340276 -0.066649 -0.369648 17 6 0 -1.494401 -1.184070 -0.188127 18 6 0 -0.084932 -0.739097 -0.461040 19 6 0 -0.172713 0.793218 -0.488813 20 1 0 0.082937 -1.032741 -1.547339 21 1 0 -0.364611 1.021598 -1.607981 22 8 0 -2.193243 2.045526 0.367502 23 8 0 -2.017932 -2.202698 0.223607 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3366529 0.8089386 0.6355165 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2596633720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\endo_am1_optfreq no eigen v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995891 0.086326 0.001149 0.027343 Ang= 10.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.914464715418E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9981 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 -0.002721801 0.002993770 -0.003446271 2 6 -0.008554326 0.009766504 -0.013754961 3 6 -0.017218840 -0.018491709 0.003059204 4 6 -0.008838793 0.026431031 -0.010058074 5 1 -0.000147578 -0.005324623 0.008038776 6 1 0.014710727 0.000264260 -0.002552101 7 1 -0.011294091 0.000533585 -0.009623427 8 1 -0.000337908 -0.011523801 0.003424115 9 6 0.001917558 0.002838992 -0.001155100 10 6 -0.002155732 -0.002438173 0.000030500 11 1 0.003631882 -0.000595178 0.005163524 12 1 -0.005132834 -0.000756391 0.003728863 13 1 -0.000118436 0.000065321 0.000445585 14 1 0.000759071 -0.000166900 -0.000772416 15 6 -0.018280118 -0.007307786 -0.009282104 16 8 -0.006919347 -0.005633342 -0.013121750 17 6 -0.015504457 0.006213451 -0.010718284 18 6 0.019132318 -0.014355172 0.018788488 19 6 0.051348328 0.017634709 0.019750967 20 1 -0.000112645 -0.008574372 0.000266310 21 1 -0.006123493 0.006158363 0.003865785 22 8 0.004865975 0.002272166 0.003308139 23 8 0.007094542 -0.000004705 0.004614232 ------------------------------------------------------------------- Cartesian Forces: Max 0.051348328 RMS 0.011004939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017603805 RMS 0.004069593 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00415 0.00679 0.00828 0.00966 0.01108 Eigenvalues --- 0.01471 0.01551 0.01968 0.02097 0.02656 Eigenvalues --- 0.02999 0.03092 0.03338 0.03646 0.04027 Eigenvalues --- 0.04137 0.04252 0.04309 0.04562 0.05073 Eigenvalues --- 0.05403 0.06191 0.06335 0.06800 0.06979 Eigenvalues --- 0.07862 0.08471 0.09152 0.09490 0.10215 Eigenvalues --- 0.10604 0.10812 0.12636 0.14008 0.17245 Eigenvalues --- 0.17749 0.19369 0.21588 0.22608 0.24792 Eigenvalues --- 0.26809 0.28480 0.29650 0.30771 0.30880 Eigenvalues --- 0.31634 0.32148 0.32813 0.33274 0.33699 Eigenvalues --- 0.34649 0.36250 0.36655 0.38217 0.38824 Eigenvalues --- 0.39139 0.40956 0.42055 0.51414 0.58172 Eigenvalues --- 0.70715 1.18188 1.19258 Eigenvectors required to have negative eigenvalues: D72 D74 D52 D49 D46 1 0.24984 0.24066 0.23898 0.22472 0.21911 D76 D73 D15 D13 D69 1 -0.18693 0.18517 0.17748 0.17128 0.17090 RFO step: Lambda0=4.008609802D-02 Lambda=-1.98943637D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10239481 RMS(Int)= 0.02742121 Iteration 2 RMS(Cart)= 0.02560572 RMS(Int)= 0.00235976 Iteration 3 RMS(Cart)= 0.00112080 RMS(Int)= 0.00203281 Iteration 4 RMS(Cart)= 0.00000261 RMS(Int)= 0.00203281 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00203281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93568 0.00140 0.00000 0.01838 0.01732 2.95299 R2 2.85990 0.00036 0.00000 0.01606 0.01476 2.87466 R3 2.14738 -0.00068 0.00000 0.00112 0.00112 2.14850 R4 2.09603 -0.00013 0.00000 -0.00551 -0.00551 2.09052 R5 2.87494 -0.00183 0.00000 -0.00561 -0.00565 2.86929 R6 2.10048 0.00005 0.00000 -0.00135 -0.00135 2.09914 R7 2.88353 0.00278 0.00000 0.00362 0.00231 2.88584 R8 3.04110 -0.01760 0.00000 -0.08236 -0.08239 2.95871 R9 2.85967 0.00137 0.00000 0.01292 0.01261 2.87228 R10 2.10082 -0.00116 0.00000 -0.00395 -0.00395 2.09687 R11 2.85153 0.01183 0.00000 0.09782 0.10101 2.95254 R12 2.11946 -0.00312 0.00000 -0.00875 -0.00875 2.11071 R13 2.12321 -0.00132 0.00000 0.01234 0.01234 2.13555 R14 2.55339 -0.00365 0.00000 -0.00749 -0.00846 2.54493 R15 2.06334 -0.00019 0.00000 -0.00068 -0.00068 2.06266 R16 2.06850 -0.00034 0.00000 0.00099 0.00099 2.06949 R17 2.67017 0.00389 0.00000 0.01315 0.01428 2.68446 R18 2.83325 0.00210 0.00000 -0.00201 -0.00014 2.83311 R19 2.29984 -0.00137 0.00000 -0.00267 -0.00267 2.29717 R20 2.67053 0.00343 0.00000 0.02671 0.02469 2.69522 R21 2.84031 0.00200 0.00000 0.00860 0.00715 2.84745 R22 2.29989 -0.00063 0.00000 -0.00141 -0.00141 2.29849 R23 2.90088 0.00206 0.00000 0.02513 0.02719 2.92807 R24 2.15002 0.00037 0.00000 0.00364 0.00364 2.15365 R25 2.18876 -0.00050 0.00000 0.01559 0.01559 2.20435 A1 1.86444 0.00178 0.00000 -0.00303 -0.00602 1.85842 A2 1.84182 0.00017 0.00000 -0.01501 -0.01528 1.82653 A3 2.05084 -0.00169 0.00000 0.01245 0.01384 2.06467 A4 1.81454 -0.00216 0.00000 -0.02514 -0.02456 1.78998 A5 2.06148 0.00050 0.00000 0.01610 0.01690 2.07838 A6 1.80141 0.00114 0.00000 0.00553 0.00539 1.80680 A7 1.74047 -0.00212 0.00000 -0.03807 -0.03726 1.70321 A8 2.03379 0.00166 0.00000 0.00322 0.00303 2.03682 A9 1.89898 -0.00002 0.00000 0.02680 0.02672 1.92571 A10 2.01147 -0.00026 0.00000 0.00740 0.00700 2.01847 A11 1.86317 0.00317 0.00000 0.00979 0.00882 1.87199 A12 1.90360 -0.00211 0.00000 -0.00805 -0.00747 1.89614 A13 1.94826 -0.00063 0.00000 0.01708 0.01609 1.96435 A14 2.00549 -0.00250 0.00000 0.03656 0.03705 2.04254 A15 1.75457 0.00197 0.00000 -0.03362 -0.03388 1.72069 A16 1.93477 0.00110 0.00000 -0.03086 -0.03142 1.90335 A17 1.79878 0.00026 0.00000 -0.00410 -0.00131 1.79748 A18 2.00546 0.00010 0.00000 0.01244 0.01125 2.01671 A19 1.85370 0.00298 0.00000 -0.02951 -0.03005 1.82365 A20 1.95233 0.00097 0.00000 0.02738 0.02722 1.97955 A21 2.01871 -0.00299 0.00000 0.04426 0.04457 2.06329 A22 1.82999 0.00764 0.00000 0.04900 0.04866 1.87865 A23 1.74271 0.00201 0.00000 -0.02310 -0.02531 1.71740 A24 1.97784 0.00037 0.00000 -0.01688 -0.01747 1.96038 A25 2.09814 -0.00001 0.00000 0.01071 0.01091 2.10905 A26 2.20464 -0.00031 0.00000 0.00677 0.00711 2.21174 A27 2.02816 0.00124 0.00000 0.02261 0.02211 2.05027 A28 2.07106 -0.00039 0.00000 -0.01396 -0.01389 2.05717 A29 2.18181 -0.00081 0.00000 -0.00973 -0.00940 2.17241 A30 1.85979 -0.00031 0.00000 0.00384 0.00396 1.86375 A31 2.03786 -0.00014 0.00000 -0.00154 -0.00160 2.03626 A32 2.38554 0.00045 0.00000 -0.00231 -0.00237 2.38317 A33 1.88384 -0.00097 0.00000 -0.00816 -0.01073 1.87310 A34 1.87957 0.00228 0.00000 0.00243 -0.00502 1.87455 A35 2.03507 -0.00212 0.00000 -0.03278 -0.03513 1.99995 A36 2.36399 -0.00025 0.00000 0.01494 0.01155 2.37554 A37 2.15175 -0.00150 0.00000 0.04243 0.03924 2.19099 A38 1.96650 -0.00173 0.00000 -0.00669 -0.00275 1.96375 A39 1.86560 0.00050 0.00000 0.01295 0.01310 1.87870 A40 1.81850 -0.00152 0.00000 -0.02997 -0.03144 1.78706 A41 1.80834 0.00368 0.00000 -0.00562 -0.00490 1.80345 A42 1.82223 0.00156 0.00000 -0.02265 -0.02417 1.79806 A43 2.39163 -0.00755 0.00000 0.08929 0.08594 2.47757 A44 1.88083 -0.00047 0.00000 -0.00244 -0.00879 1.87204 A45 1.85133 0.00080 0.00000 -0.06417 -0.06174 1.78959 A46 1.82551 0.00190 0.00000 0.03950 0.02574 1.85124 A47 1.62682 0.00581 0.00000 -0.07826 -0.07286 1.55395 A48 1.79649 0.00356 0.00000 -0.04748 -0.04771 1.74878 A49 3.68369 0.01062 0.00000 0.01948 0.01861 3.70230 A50 4.07765 0.00720 0.00000 0.06433 0.06490 4.14255 D1 -1.44366 0.00529 0.00000 -0.06547 -0.06492 -1.50858 D2 2.66319 0.00623 0.00000 -0.04886 -0.04872 2.61447 D3 0.50319 0.00785 0.00000 -0.06264 -0.06354 0.43965 D4 0.48013 0.00367 0.00000 -0.10127 -0.10092 0.37921 D5 -1.69621 0.00462 0.00000 -0.08466 -0.08471 -1.78092 D6 2.42697 0.00623 0.00000 -0.09844 -0.09953 2.32744 D7 2.47572 0.00430 0.00000 -0.09809 -0.09750 2.37822 D8 0.29938 0.00525 0.00000 -0.08147 -0.08129 0.21809 D9 -1.86063 0.00687 0.00000 -0.09525 -0.09611 -1.95674 D10 0.71185 -0.00561 0.00000 0.09856 0.09770 0.80955 D11 2.92939 -0.00660 0.00000 0.15161 0.15082 3.08021 D12 -1.23087 -0.00557 0.00000 0.12704 0.12679 -1.10408 D13 0.98667 -0.00657 0.00000 0.18008 0.17990 1.16658 D14 3.07011 -0.00575 0.00000 0.12943 0.12886 -3.08422 D15 -0.99554 -0.00674 0.00000 0.18248 0.18198 -0.81356 D16 0.94095 -0.00053 0.00000 -0.02454 -0.02448 0.91648 D17 -2.12842 -0.00121 0.00000 -0.03324 -0.03291 -2.16133 D18 3.13269 -0.00012 0.00000 -0.04325 -0.04278 3.08991 D19 0.06331 -0.00080 0.00000 -0.05196 -0.05122 0.01210 D20 -1.03383 -0.00066 0.00000 -0.04161 -0.04128 -1.07510 D21 2.17998 -0.00133 0.00000 -0.05032 -0.04971 2.13027 D22 2.92298 0.00862 0.00000 0.08872 0.09023 3.01320 D23 -1.15574 0.00282 0.00000 0.07694 0.07710 -1.07863 D24 0.83601 0.00409 0.00000 0.05394 0.05435 0.89036 D25 -1.49646 0.00762 0.00000 0.06104 0.06295 -1.43351 D26 0.70801 0.00181 0.00000 0.04926 0.04983 0.75784 D27 2.69976 0.00309 0.00000 0.02625 0.02708 2.72684 D28 0.68738 0.00802 0.00000 0.07137 0.07252 0.75989 D29 2.89185 0.00221 0.00000 0.05959 0.05939 2.95124 D30 -1.39959 0.00349 0.00000 0.03659 0.03664 -1.36295 D31 0.39471 0.00489 0.00000 -0.08213 -0.08106 0.31365 D32 -1.78245 0.00333 0.00000 -0.12506 -0.12388 -1.90633 D33 2.60024 -0.00231 0.00000 -0.14646 -0.14596 2.45428 D34 2.61690 0.00373 0.00000 -0.07883 -0.07810 2.53880 D35 0.43975 0.00217 0.00000 -0.12176 -0.12092 0.31883 D36 -1.46075 -0.00347 0.00000 -0.14315 -0.14300 -1.60375 D37 -1.50287 0.00386 0.00000 -0.06697 -0.06823 -1.57110 D38 2.60316 0.00230 0.00000 -0.10990 -0.11104 2.49212 D39 0.70267 -0.00334 0.00000 -0.13130 -0.13313 0.56954 D40 -0.93199 -0.00187 0.00000 0.01291 0.01382 -0.91817 D41 2.27657 -0.00247 0.00000 0.03011 0.03050 2.30707 D42 3.09133 0.00112 0.00000 -0.02502 -0.02325 3.06808 D43 0.01671 0.00051 0.00000 -0.00782 -0.00657 0.01014 D44 0.93700 0.00026 0.00000 -0.02103 -0.01959 0.91741 D45 -2.13762 -0.00035 0.00000 -0.00384 -0.00290 -2.14053 D46 -3.05861 -0.00535 0.00000 0.27824 0.28067 -2.77795 D47 0.83240 0.00367 0.00000 0.05146 0.05227 0.88466 D48 -1.08197 -0.00052 0.00000 0.13465 0.13384 -0.94812 D49 1.21154 -0.00543 0.00000 0.27277 0.27527 1.48681 D50 -1.18064 0.00359 0.00000 0.04600 0.04687 -1.13377 D51 -3.09500 -0.00060 0.00000 0.12918 0.12844 -2.96656 D52 -0.89518 -0.00701 0.00000 0.30672 0.30872 -0.58646 D53 2.99584 0.00201 0.00000 0.07995 0.08032 3.07615 D54 1.08147 -0.00218 0.00000 0.16313 0.16189 1.24336 D55 0.18315 -0.00299 0.00000 0.00785 0.00868 0.19182 D56 -3.03020 -0.00231 0.00000 -0.01064 -0.00929 -3.03948 D57 -3.03591 -0.00224 0.00000 0.01729 0.01781 -3.01810 D58 0.03393 -0.00157 0.00000 -0.00120 -0.00016 0.03378 D59 0.54538 -0.00261 0.00000 -0.04690 -0.04564 0.49974 D60 -2.59557 -0.00108 0.00000 -0.04104 -0.04152 -2.63710 D61 -2.78985 0.00932 0.00000 -0.05696 -0.06349 -2.85334 D62 -0.38296 -0.00001 0.00000 0.15321 0.15375 -0.22921 D63 1.43660 0.00557 0.00000 0.08656 0.08538 1.52198 D64 0.35092 0.00732 0.00000 -0.06458 -0.06884 0.28207 D65 2.75781 -0.00201 0.00000 0.14559 0.14839 2.90620 D66 -1.70582 0.00357 0.00000 0.07894 0.08002 -1.62579 D67 -0.48451 0.00297 0.00000 -0.09639 -0.09577 -0.58028 D68 2.57055 0.00211 0.00000 -0.24127 -0.23789 2.33267 D69 2.49245 -0.00805 0.00000 0.18129 0.17917 2.67161 D70 0.22500 -0.00254 0.00000 0.18591 0.18304 0.40804 D71 -1.67709 -0.00501 0.00000 0.22278 0.22102 -1.45608 D72 -0.53878 -0.00687 0.00000 0.36987 0.37065 -0.16813 D73 -2.80623 -0.00136 0.00000 0.37449 0.37452 -2.43171 D74 1.57487 -0.00383 0.00000 0.41136 0.41250 1.98737 D75 0.36225 -0.00363 0.00000 -0.04703 -0.04829 0.31396 D76 -2.27891 0.00637 0.00000 -0.22710 -0.22379 -2.50271 D77 2.31405 -0.00135 0.00000 -0.14027 -0.13838 2.17567 D78 2.73562 -0.00833 0.00000 -0.02115 -0.02488 2.71074 D79 0.09446 0.00167 0.00000 -0.20122 -0.20039 -0.10593 D80 -1.59577 -0.00605 0.00000 -0.11439 -0.11497 -1.71074 D81 -1.65571 -0.00430 0.00000 -0.04588 -0.04848 -1.70419 D82 1.98631 0.00570 0.00000 -0.22595 -0.22398 1.76233 D83 0.29609 -0.00203 0.00000 -0.13912 -0.13857 0.15752 Item Value Threshold Converged? Maximum Force 0.017604 0.000450 NO RMS Force 0.004070 0.000300 NO Maximum Displacement 0.661992 0.001800 NO RMS Displacement 0.120600 0.001200 NO Predicted change in Energy= 2.715325D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.073572 -0.761331 1.451000 2 6 0 -0.674361 -1.435884 0.099147 3 6 0 -0.873415 1.193207 0.002965 4 6 0 -0.493799 0.644701 1.419438 5 1 0 -2.190502 -0.570302 1.358286 6 1 0 -0.989216 -1.357032 2.379345 7 1 0 -0.765494 1.257104 2.313139 8 1 0 0.630690 0.699161 1.517662 9 6 0 -1.845495 -0.935973 -0.727869 10 6 0 -1.994811 0.400053 -0.647892 11 1 0 -1.103930 2.275929 -0.073363 12 1 0 -0.531620 -2.537390 0.113970 13 1 0 -2.497318 -1.635179 -1.254780 14 1 0 -2.827214 0.958220 -1.089315 15 6 0 1.182240 0.987091 -2.024343 16 8 0 2.020429 -0.140976 -2.231406 17 6 0 1.358928 -1.270999 -1.666027 18 6 0 0.588047 -0.787644 -0.464954 19 6 0 0.392904 0.717133 -0.778659 20 1 0 1.370907 -0.777877 0.363218 21 1 0 1.264066 1.173531 -0.151379 22 8 0 1.260649 1.882623 -2.842622 23 8 0 1.345810 -2.257800 -2.376980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562657 0.000000 3 C 2.440714 2.638369 0.000000 4 C 1.521203 2.470750 1.565682 0.000000 5 H 1.136935 2.152522 2.584874 2.087767 0.000000 6 H 1.106255 2.303184 3.487737 2.274597 1.761987 7 H 2.216365 3.487442 2.313576 1.116941 2.506352 8 H 2.245438 2.876415 2.191054 1.130084 3.097751 9 C 2.318154 1.518362 2.452033 2.989405 2.145877 10 C 2.569599 2.381663 1.519946 2.566464 2.237103 11 H 3.398464 3.740568 1.109618 2.293822 3.366198 12 H 2.288175 1.110815 3.747866 3.439677 2.858260 13 H 3.179923 2.279475 3.495532 4.045167 2.838347 14 H 3.533457 3.432048 2.250695 3.440488 2.955085 15 C 4.497074 3.718465 2.894508 3.845252 5.024245 16 O 4.849515 3.790799 3.891888 4.501921 5.549969 17 C 3.986562 2.697645 3.720376 4.077082 4.715496 18 C 2.536247 1.527121 2.505711 2.602486 3.330432 19 C 3.050866 2.558335 1.562417 2.371311 3.591380 20 H 2.675635 2.164678 3.008643 2.572248 3.703631 21 H 3.431597 3.260262 2.143136 2.416033 4.153803 22 O 5.556462 4.838466 3.623105 4.772388 5.964470 23 O 4.769304 3.299673 4.743263 5.120690 5.413443 6 7 8 9 10 6 H 0.000000 7 H 2.624527 0.000000 8 H 2.755816 1.701004 0.000000 9 C 3.250428 3.901759 3.721232 0.000000 10 C 3.641803 3.318653 3.416481 1.346721 0.000000 11 H 4.384899 2.616856 2.833101 3.360746 2.154684 12 H 2.595104 4.391950 3.714375 2.235955 3.368966 13 H 3.944440 4.908621 4.787485 1.091511 2.182428 14 H 4.557437 3.989576 4.338265 2.163882 1.095126 15 C 5.440827 4.762387 3.596235 3.813948 3.511820 16 O 5.638775 5.510797 4.085672 4.223508 4.349987 17 C 4.678271 5.170903 3.814150 3.355698 3.882857 18 C 3.301817 3.705518 2.478542 2.452194 2.848727 19 C 4.023108 3.345545 2.308669 2.783123 2.412224 20 H 3.157589 3.536601 2.015516 3.400104 3.706470 21 H 4.229136 3.193736 1.847130 3.801542 3.386011 22 O 6.544172 5.574800 4.561743 4.697318 4.196769 23 O 5.374603 6.229717 4.941989 3.827692 4.605831 11 12 13 14 15 11 H 0.000000 12 H 4.850843 0.000000 13 H 4.316716 2.559576 0.000000 14 H 2.395460 4.351659 2.619528 0.000000 15 C 3.270168 4.464489 4.583412 4.117139 0.000000 16 O 4.501133 4.213851 4.857621 5.100221 1.420553 17 C 4.602494 2.888998 3.895174 4.777635 2.293159 18 C 3.521592 2.156483 3.295697 3.886114 2.436072 19 C 2.273280 3.499064 3.756786 3.244040 1.499219 20 H 3.954889 2.603387 4.279725 4.769498 2.975089 21 H 2.613192 4.131081 4.822276 4.202934 1.883999 22 O 3.662611 5.611611 5.386880 4.543042 1.215609 23 O 5.644695 3.131732 4.051743 5.423560 3.268092 16 17 18 19 20 16 O 0.000000 17 C 1.426250 0.000000 18 C 2.364371 1.506807 0.000000 19 C 2.344283 2.381867 1.549466 0.000000 20 H 2.749472 2.088337 1.139664 2.120241 0.000000 21 H 2.574204 2.877305 2.097984 1.166491 2.020944 22 O 2.246287 3.367397 3.638135 2.524142 4.167472 23 O 2.226487 1.216307 2.528124 3.508972 3.114400 21 22 23 21 H 0.000000 22 O 2.783094 0.000000 23 O 4.090723 4.167394 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.458406 -0.586191 -0.625326 2 6 0 1.216802 -1.266326 0.036290 3 6 0 1.191912 1.371230 0.096881 4 6 0 1.995335 0.779481 -1.109645 5 1 0 3.139601 -0.321680 0.245668 6 1 0 3.104226 -1.199020 -1.281951 7 1 0 2.815790 1.395711 -1.550861 8 1 0 1.304781 0.759349 -2.003971 9 6 0 1.384180 -0.679840 1.426772 10 6 0 1.498892 0.661819 1.405596 11 1 0 1.255175 2.467608 0.255642 12 1 0 1.168337 -2.374880 -0.015361 13 1 0 1.461378 -1.327767 2.301773 14 1 0 1.718671 1.279027 2.283123 15 6 0 -1.683236 1.060246 -0.025556 16 8 0 -2.364613 -0.116923 -0.435401 17 6 0 -1.462957 -1.209337 -0.268562 18 6 0 -0.074272 -0.693710 -0.544517 19 6 0 -0.223794 0.824803 -0.275062 20 1 0 0.004725 -0.746420 -1.680217 21 1 0 -0.367397 1.214800 -1.365008 22 8 0 -2.368383 1.960125 0.419973 23 8 0 -1.943616 -2.183174 0.279170 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3586159 0.7836455 0.6242572 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.1468982541 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\endo_am1_optfreq no eigen v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997715 -0.064141 -0.011476 -0.017850 Ang= -7.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.603875966080E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-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 0.002964507 0.003905496 -0.000595738 2 6 -0.007434593 0.007071121 -0.011899810 3 6 0.004247334 -0.023079743 -0.028753078 4 6 -0.004140076 0.007270516 0.005591984 5 1 -0.002665280 -0.007765035 0.015687931 6 1 0.016037232 -0.000830622 -0.001518096 7 1 -0.016090163 0.002066323 -0.007208183 8 1 -0.003221783 -0.007334960 0.005866725 9 6 0.004906263 -0.001254023 -0.008555408 10 6 0.000771093 0.009760313 -0.008347970 11 1 0.007290769 0.001211318 0.004846016 12 1 -0.005438679 -0.000826893 0.004271917 13 1 -0.000268574 -0.000065928 0.000653322 14 1 0.000511998 0.000284796 -0.000533281 15 6 -0.022644736 -0.021456869 -0.015291800 16 8 -0.012607160 0.000956882 -0.005079602 17 6 -0.023121934 0.015512835 -0.017008895 18 6 0.017432343 -0.001805766 0.012194272 19 6 0.036042928 0.022784239 0.041754386 20 1 -0.002111961 -0.011372860 0.000573684 21 1 -0.005752403 0.009276547 0.001950315 22 8 0.004744797 0.003963169 0.002750256 23 8 0.010548079 -0.008270856 0.008651055 ------------------------------------------------------------------- Cartesian Forces: Max 0.041754386 RMS 0.012135510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016894473 RMS 0.004674499 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00059 0.00730 0.00909 0.00950 0.01113 Eigenvalues --- 0.01477 0.01573 0.01981 0.02118 0.02676 Eigenvalues --- 0.03052 0.03093 0.03327 0.03642 0.04005 Eigenvalues --- 0.04120 0.04253 0.04286 0.04569 0.05071 Eigenvalues --- 0.05401 0.06099 0.06310 0.06812 0.06952 Eigenvalues --- 0.07974 0.08455 0.09136 0.09432 0.10214 Eigenvalues --- 0.10593 0.10803 0.12785 0.13785 0.16988 Eigenvalues --- 0.17689 0.19472 0.21657 0.22719 0.24741 Eigenvalues --- 0.26749 0.28445 0.29597 0.30726 0.30881 Eigenvalues --- 0.31626 0.32107 0.32786 0.33294 0.33685 Eigenvalues --- 0.34539 0.36226 0.36594 0.38269 0.38600 Eigenvalues --- 0.38977 0.40696 0.42064 0.51400 0.58154 Eigenvalues --- 0.70623 1.18162 1.19258 Eigenvectors required to have negative eigenvalues: D74 D72 D73 D71 D69 1 0.36565 0.34708 0.32086 0.24334 0.22478 D68 D52 D82 D70 D49 1 -0.21910 0.20402 -0.20237 0.19855 0.19054 RFO step: Lambda0=1.431150415D-02 Lambda=-4.44999444D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.815 Iteration 1 RMS(Cart)= 0.12709516 RMS(Int)= 0.01242374 Iteration 2 RMS(Cart)= 0.01394894 RMS(Int)= 0.00180089 Iteration 3 RMS(Cart)= 0.00025654 RMS(Int)= 0.00178025 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00178025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95299 0.00776 0.00000 -0.00347 -0.00224 2.95076 R2 2.87466 -0.00178 0.00000 -0.02143 -0.02084 2.85382 R3 2.14850 0.00003 0.00000 -0.00147 -0.00147 2.14703 R4 2.09052 0.00040 0.00000 0.00291 0.00291 2.09343 R5 2.86929 0.00170 0.00000 0.00640 0.00592 2.87520 R6 2.09914 0.00018 0.00000 -0.00016 -0.00016 2.09898 R7 2.88584 -0.00317 0.00000 -0.00654 -0.00591 2.87993 R8 2.95871 0.00509 0.00000 0.00092 0.00089 2.95960 R9 2.87228 -0.00077 0.00000 0.00084 0.00071 2.87299 R10 2.09687 -0.00067 0.00000 0.00119 0.00119 2.09807 R11 2.95254 -0.01689 0.00000 -0.12587 -0.12676 2.82578 R12 2.11071 -0.00072 0.00000 0.00227 0.00227 2.11298 R13 2.13555 -0.00305 0.00000 -0.01426 -0.01426 2.12129 R14 2.54493 0.00270 0.00000 0.00058 -0.00018 2.54475 R15 2.06266 -0.00011 0.00000 -0.00126 -0.00126 2.06140 R16 2.06949 -0.00003 0.00000 -0.00026 -0.00026 2.06923 R17 2.68446 -0.00455 0.00000 -0.00639 -0.00387 2.68059 R18 2.83311 -0.00359 0.00000 -0.00072 -0.00094 2.83217 R19 2.29717 0.00137 0.00000 0.00125 0.00125 2.29842 R20 2.69522 -0.00119 0.00000 0.01434 0.01647 2.71169 R21 2.84745 -0.00307 0.00000 -0.00539 -0.00674 2.84071 R22 2.29849 0.00154 0.00000 -0.00021 -0.00021 2.29828 R23 2.92807 -0.00348 0.00000 -0.00938 -0.01244 2.91562 R24 2.15365 -0.00113 0.00000 -0.00697 -0.00697 2.14668 R25 2.20435 0.00038 0.00000 0.01832 0.01832 2.22266 A1 1.85842 -0.00124 0.00000 0.01336 0.00700 1.86542 A2 1.82653 0.00127 0.00000 0.01349 0.01440 1.84093 A3 2.06467 0.00126 0.00000 -0.02164 -0.01910 2.04557 A4 1.78998 -0.00012 0.00000 0.00934 0.01079 1.80077 A5 2.07838 0.00066 0.00000 0.00628 0.00867 2.08705 A6 1.80680 -0.00191 0.00000 -0.01684 -0.01767 1.78913 A7 1.70321 0.00730 0.00000 0.05865 0.05852 1.76173 A8 2.03682 -0.00293 0.00000 -0.03140 -0.03014 2.00668 A9 1.92571 -0.00022 0.00000 0.01341 0.01133 1.93703 A10 2.01847 0.00009 0.00000 0.01351 0.01285 2.03132 A11 1.87199 -0.00690 0.00000 -0.06847 -0.06770 1.80428 A12 1.89614 0.00233 0.00000 0.01241 0.01331 1.90945 A13 1.96435 0.00077 0.00000 -0.01401 -0.01435 1.95000 A14 2.04254 -0.00147 0.00000 -0.02438 -0.02376 2.01877 A15 1.72069 0.00491 0.00000 0.05808 0.05494 1.77563 A16 1.90335 0.00044 0.00000 -0.01660 -0.01805 1.88530 A17 1.79748 -0.00355 0.00000 -0.00942 -0.00931 1.78816 A18 2.01671 -0.00113 0.00000 0.01392 0.01605 2.03276 A19 1.82365 0.00547 0.00000 0.07285 0.06905 1.89270 A20 1.97955 -0.00090 0.00000 0.00576 0.00972 1.98927 A21 2.06329 -0.00104 0.00000 -0.05447 -0.05387 2.00942 A22 1.87865 0.00624 0.00000 0.06175 0.06395 1.94260 A23 1.71740 -0.00003 0.00000 0.00905 0.01023 1.72763 A24 1.96038 -0.00062 0.00000 0.00448 0.00297 1.96334 A25 2.10905 0.00020 0.00000 0.00072 0.00096 2.11001 A26 2.21174 0.00046 0.00000 -0.00237 -0.00210 2.20964 A27 2.05027 -0.00030 0.00000 0.00092 0.00019 2.05046 A28 2.05717 -0.00015 0.00000 -0.00189 -0.00170 2.05548 A29 2.17241 0.00054 0.00000 0.00271 0.00302 2.17543 A30 1.86375 -0.00111 0.00000 -0.00202 -0.00646 1.85729 A31 2.03626 0.00067 0.00000 0.00915 0.01104 2.04730 A32 2.38317 0.00043 0.00000 -0.00695 -0.00504 2.37813 A33 1.87310 0.00162 0.00000 -0.01575 -0.01787 1.85523 A34 1.87455 -0.00079 0.00000 -0.02813 -0.03471 1.83984 A35 1.99995 0.00138 0.00000 -0.00887 -0.00688 1.99307 A36 2.37554 0.00011 0.00000 0.01582 0.01662 2.39216 A37 2.19099 -0.00443 0.00000 -0.06599 -0.06016 2.13082 A38 1.96375 0.00115 0.00000 0.03015 0.02822 1.99197 A39 1.87870 -0.00050 0.00000 0.02242 0.02170 1.90040 A40 1.78706 -0.00011 0.00000 -0.02044 -0.02609 1.76097 A41 1.80345 0.00406 0.00000 0.05605 0.05626 1.85971 A42 1.79806 0.00098 0.00000 -0.01359 -0.01272 1.78534 A43 2.47757 -0.00854 0.00000 -0.01477 -0.00868 2.46889 A44 1.87204 0.00331 0.00000 0.00993 0.00774 1.87978 A45 1.78959 -0.00029 0.00000 -0.02326 -0.02387 1.76572 A46 1.85124 0.00136 0.00000 0.00553 0.00188 1.85312 A47 1.55395 0.00632 0.00000 0.01275 0.01214 1.56609 A48 1.74878 0.00282 0.00000 0.01596 0.01638 1.76516 A49 3.70230 0.01171 0.00000 0.13460 0.13300 3.83530 A50 4.14255 0.00648 0.00000 0.05597 0.05704 4.19959 D1 -1.50858 0.00909 0.00000 0.11610 0.11521 -1.39336 D2 2.61447 0.00537 0.00000 0.07443 0.07428 2.68876 D3 0.43965 0.00469 0.00000 0.07079 0.07041 0.51006 D4 0.37921 0.00900 0.00000 0.13676 0.13580 0.51501 D5 -1.78092 0.00528 0.00000 0.09510 0.09487 -1.68605 D6 2.32744 0.00461 0.00000 0.09146 0.09100 2.41843 D7 2.37822 0.00818 0.00000 0.11369 0.11369 2.49191 D8 0.21809 0.00446 0.00000 0.07203 0.07276 0.29085 D9 -1.95674 0.00379 0.00000 0.06839 0.06889 -1.88785 D10 0.80955 -0.01162 0.00000 -0.15696 -0.15781 0.65174 D11 3.08021 -0.00932 0.00000 -0.16644 -0.16540 2.91481 D12 -1.10408 -0.01254 0.00000 -0.18001 -0.18053 -1.28461 D13 1.16658 -0.01024 0.00000 -0.18949 -0.18812 0.97846 D14 -3.08422 -0.01041 0.00000 -0.16869 -0.17039 3.02858 D15 -0.81356 -0.00811 0.00000 -0.17817 -0.17797 -0.99153 D16 0.91648 0.00088 0.00000 0.04052 0.03767 0.95415 D17 -2.16133 0.00013 0.00000 -0.00418 -0.00655 -2.16789 D18 3.08991 0.00229 0.00000 0.04863 0.04878 3.13868 D19 0.01210 0.00154 0.00000 0.00393 0.00455 0.01665 D20 -1.07510 0.00016 0.00000 0.02202 0.02405 -1.05105 D21 2.13027 -0.00059 0.00000 -0.02268 -0.02018 2.11009 D22 3.01320 0.00375 0.00000 0.11706 0.12020 3.13340 D23 -1.07863 0.00041 0.00000 0.05250 0.05277 -1.02586 D24 0.89036 0.00189 0.00000 0.06493 0.06587 0.95623 D25 -1.43351 0.00879 0.00000 0.15792 0.15936 -1.27415 D26 0.75784 0.00546 0.00000 0.09337 0.09193 0.84977 D27 2.72684 0.00693 0.00000 0.10580 0.10503 2.83187 D28 0.75989 0.00595 0.00000 0.13854 0.14093 0.90082 D29 2.95124 0.00261 0.00000 0.07399 0.07351 3.02475 D30 -1.36295 0.00409 0.00000 0.08642 0.08660 -1.27634 D31 0.31365 0.00524 0.00000 0.09806 0.09886 0.41251 D32 -1.90633 0.00246 0.00000 0.06678 0.06699 -1.83933 D33 2.45428 -0.00123 0.00000 0.04210 0.04182 2.49610 D34 2.53880 0.00527 0.00000 0.03826 0.04005 2.57885 D35 0.31883 0.00249 0.00000 0.00697 0.00818 0.32701 D36 -1.60375 -0.00121 0.00000 -0.01771 -0.01700 -1.62075 D37 -1.57110 0.00662 0.00000 0.08454 0.08719 -1.48390 D38 2.49212 0.00384 0.00000 0.05326 0.05532 2.54744 D39 0.56954 0.00015 0.00000 0.02857 0.03015 0.59969 D40 -0.91817 -0.00004 0.00000 0.01347 0.01583 -0.90234 D41 2.30707 -0.00117 0.00000 -0.00843 -0.00608 2.30099 D42 3.06808 0.00096 0.00000 0.07268 0.07329 3.14137 D43 0.01014 -0.00017 0.00000 0.05078 0.05138 0.06152 D44 0.91741 0.00407 0.00000 0.07003 0.06860 0.98601 D45 -2.14053 0.00294 0.00000 0.04813 0.04669 -2.09384 D46 -2.77795 -0.00970 0.00000 0.04698 0.04398 -2.73397 D47 0.88466 -0.00008 0.00000 0.04006 0.03852 0.92318 D48 -0.94812 -0.00409 0.00000 0.02837 0.02746 -0.92067 D49 1.48681 -0.01114 0.00000 0.04542 0.04371 1.53051 D50 -1.13377 -0.00152 0.00000 0.03851 0.03825 -1.09552 D51 -2.96656 -0.00554 0.00000 0.02682 0.02719 -2.93937 D52 -0.58646 -0.00869 0.00000 0.06480 0.06383 -0.52263 D53 3.07615 0.00093 0.00000 0.05789 0.05837 3.13452 D54 1.24336 -0.00309 0.00000 0.04620 0.04731 1.29067 D55 0.19182 -0.00146 0.00000 -0.05538 -0.05444 0.13738 D56 -3.03948 -0.00029 0.00000 -0.03214 -0.03114 -3.07062 D57 -3.01810 -0.00066 0.00000 -0.00733 -0.00702 -3.02512 D58 0.03378 0.00051 0.00000 0.01591 0.01629 0.05007 D59 0.49974 -0.00051 0.00000 -0.00472 -0.00508 0.49466 D60 -2.63710 -0.00014 0.00000 -0.03699 -0.03737 -2.67446 D61 -2.85334 0.00844 0.00000 0.11063 0.11174 -2.74160 D62 -0.22921 -0.00074 0.00000 0.11834 0.11822 -0.11099 D63 1.52198 0.00408 0.00000 0.13885 0.13892 1.66090 D64 0.28207 0.00796 0.00000 0.15263 0.15331 0.43538 D65 2.90620 -0.00121 0.00000 0.16034 0.15979 3.06599 D66 -1.62579 0.00361 0.00000 0.18085 0.18048 -1.44531 D67 -0.58028 0.00156 0.00000 -0.11906 -0.11772 -0.69799 D68 2.33267 0.00393 0.00000 -0.18767 -0.18541 2.14726 D69 2.67161 -0.00483 0.00000 0.14777 0.14682 2.81844 D70 0.40804 -0.00256 0.00000 0.18290 0.18090 0.58893 D71 -1.45608 -0.00479 0.00000 0.18699 0.18688 -1.26920 D72 -0.16813 -0.00816 0.00000 0.24595 0.24672 0.07859 D73 -2.43171 -0.00588 0.00000 0.28107 0.28079 -2.15092 D74 1.98737 -0.00812 0.00000 0.28516 0.28677 2.27414 D75 0.31396 -0.00275 0.00000 -0.10253 -0.10253 0.21143 D76 -2.50271 0.00671 0.00000 -0.09970 -0.10186 -2.60457 D77 2.17567 -0.00107 0.00000 -0.11893 -0.11999 2.05569 D78 2.71074 -0.00784 0.00000 -0.18438 -0.18211 2.52863 D79 -0.10593 0.00162 0.00000 -0.18155 -0.18145 -0.28738 D80 -1.71074 -0.00616 0.00000 -0.20078 -0.19957 -1.91031 D81 -1.70419 -0.00323 0.00000 -0.13484 -0.13383 -1.83802 D82 1.76233 0.00622 0.00000 -0.13201 -0.13317 1.62916 D83 0.15752 -0.00156 0.00000 -0.15124 -0.15129 0.00623 Item Value Threshold Converged? Maximum Force 0.016894 0.000450 NO RMS Force 0.004674 0.000300 NO Maximum Displacement 0.866588 0.001800 NO RMS Displacement 0.131097 0.001200 NO Predicted change in Energy=-2.088883D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.014897 -0.753242 1.514917 2 6 0 -0.641285 -1.447448 0.167071 3 6 0 -0.828225 1.173710 -0.060535 4 6 0 -0.570058 0.685749 1.405099 5 1 0 -2.148346 -0.674905 1.511641 6 1 0 -0.816059 -1.317444 2.447307 7 1 0 -0.979324 1.350230 2.205851 8 1 0 0.519564 0.744433 1.668488 9 6 0 -1.785421 -0.984874 -0.722826 10 6 0 -1.912589 0.355574 -0.743309 11 1 0 -1.087245 2.247632 -0.171244 12 1 0 -0.479987 -2.544397 0.233468 13 1 0 -2.413786 -1.705936 -1.247392 14 1 0 -2.707524 0.897494 -1.266188 15 6 0 1.255367 0.999925 -1.962205 16 8 0 1.975246 -0.190069 -2.241218 17 6 0 1.163840 -1.272923 -1.763546 18 6 0 0.582318 -0.793015 -0.463065 19 6 0 0.411386 0.711796 -0.757695 20 1 0 1.431071 -0.796745 0.291948 21 1 0 1.245587 1.174219 -0.069451 22 8 0 1.467061 1.960672 -2.677373 23 8 0 0.887232 -2.100073 -2.611159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561473 0.000000 3 C 2.496005 2.637655 0.000000 4 C 1.510177 2.467451 1.566154 0.000000 5 H 1.136157 2.162388 2.762577 2.086558 0.000000 6 H 1.107796 2.290617 3.534865 2.271452 1.750233 7 H 2.214328 3.478203 2.278266 1.118141 2.439203 8 H 2.149695 2.899339 2.233905 1.122539 3.026031 9 C 2.377993 1.521492 2.452416 2.965831 2.284871 10 C 2.671124 2.386607 1.520320 2.554811 2.490434 11 H 3.442907 3.737238 1.110250 2.278556 3.535429 12 H 2.266380 1.110731 3.745935 3.437248 2.812854 13 H 3.239578 2.282385 3.494996 4.019353 2.957321 14 H 3.650268 3.438361 2.249814 3.427736 3.240594 15 C 4.507557 3.757757 2.826289 3.843126 5.143727 16 O 4.833908 3.771882 3.804566 4.532246 5.596698 17 C 3.970552 2.648814 3.585329 4.108906 4.696280 18 C 2.542655 1.523995 2.453502 2.646649 3.371934 19 C 3.057022 2.574032 1.495337 2.375203 3.691213 20 H 2.735014 2.175699 3.018502 2.727894 3.783480 21 H 3.366766 3.238729 2.073831 2.389449 4.175870 22 O 5.576803 4.914394 3.568682 4.737284 6.129051 23 O 4.738834 3.237413 4.490671 5.100472 5.314443 6 7 8 9 10 6 H 0.000000 7 H 2.683550 0.000000 8 H 2.577166 1.703648 0.000000 9 C 3.331667 3.831404 3.744575 0.000000 10 C 3.765819 3.249287 3.447223 1.346623 0.000000 11 H 4.431717 2.543139 2.868110 3.352729 2.142039 12 H 2.553320 4.394059 3.724888 2.247391 3.378798 13 H 4.044065 4.829360 4.807412 1.090845 2.180624 14 H 4.719496 3.904703 4.364613 2.165370 1.094989 15 C 5.394887 4.742284 3.713302 3.836911 3.454974 16 O 5.571770 5.556836 4.275289 4.132778 4.201991 17 C 4.653307 5.218256 4.032824 3.140734 3.627300 18 C 3.271200 3.762359 2.628917 2.389660 2.760862 19 C 3.987038 3.335308 2.428813 2.775945 2.351162 20 H 3.156943 3.752670 2.258525 3.378014 3.685059 21 H 4.097906 3.187194 1.931904 3.778306 3.331417 22 O 6.497771 5.495755 4.611235 4.803659 4.211767 23 O 5.394607 6.212262 5.151870 3.457245 4.166301 11 12 13 14 15 11 H 0.000000 12 H 4.847277 0.000000 13 H 4.306797 2.575955 0.000000 14 H 2.376359 4.365490 2.620016 0.000000 15 C 3.201897 4.516043 4.614686 4.024853 0.000000 16 O 4.427869 4.206554 4.748594 4.905284 1.418506 17 C 4.471813 2.882165 3.640511 4.466042 2.283349 18 C 3.481111 2.163559 3.228813 3.784956 2.432087 19 C 2.224547 3.518486 3.750577 3.165541 1.498722 20 H 3.978026 2.590337 4.240179 4.735631 2.887924 21 H 2.569957 4.110653 4.803525 4.139546 1.900788 22 O 3.589918 5.706105 5.527190 4.533095 1.216271 23 O 5.362301 3.187257 3.593316 4.869972 3.188518 16 17 18 19 20 16 O 0.000000 17 C 1.434965 0.000000 18 C 2.337866 1.503239 0.000000 19 C 2.336634 2.348837 1.542881 0.000000 20 H 2.661036 2.126785 1.135975 2.101715 0.000000 21 H 2.666506 2.977440 2.113023 1.176183 2.012390 22 O 2.252591 3.373894 3.642625 2.521766 4.052346 23 O 2.229069 1.216197 2.532919 3.401229 3.228382 21 22 23 21 H 0.000000 22 O 2.732914 0.000000 23 O 4.160491 4.102467 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.511148 -0.344407 -0.717283 2 6 0 1.308796 -1.204247 -0.214071 3 6 0 1.032723 1.356194 0.356148 4 6 0 2.016157 1.077842 -0.830536 5 1 0 3.236674 -0.297376 0.155789 6 1 0 3.136138 -0.771924 -1.525881 7 1 0 2.830246 1.833346 -0.959806 8 1 0 1.504076 1.200519 -1.821908 9 6 0 1.337449 -0.896763 1.275751 10 6 0 1.289297 0.424760 1.530019 11 1 0 1.024661 2.398032 0.739766 12 1 0 1.348655 -2.277478 -0.497457 13 1 0 1.409796 -1.698547 2.011855 14 1 0 1.362459 0.869719 2.527847 15 6 0 -1.741782 0.982393 -0.031534 16 8 0 -2.317355 -0.214841 -0.529034 17 6 0 -1.337006 -1.244369 -0.333806 18 6 0 -0.017319 -0.608711 -0.671583 19 6 0 -0.258631 0.837390 -0.190916 20 1 0 0.004057 -0.487805 -1.800903 21 1 0 -0.318362 1.410594 -1.216234 22 8 0 -2.502586 1.842943 0.368398 23 8 0 -1.727983 -2.185548 0.329862 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3809044 0.8015806 0.6383452 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.0110897818 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\endo_am1_optfreq no eigen v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998019 -0.055581 0.014124 -0.025854 Ang= -7.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.703051921897E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9985 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 -0.017164870 -0.001698050 -0.015573298 2 6 -0.010655257 0.012281718 -0.011382184 3 6 -0.031323162 -0.015034418 -0.010892402 4 6 0.003164344 0.010089673 0.009792963 5 1 -0.000808089 -0.006577408 0.005622295 6 1 0.016356365 0.002030262 -0.002118391 7 1 -0.014190895 -0.000547776 -0.007270670 8 1 0.004605320 0.000334693 -0.003278172 9 6 0.001144169 -0.000067909 0.003044557 10 6 -0.008901636 0.002492678 0.001293144 11 1 0.006543672 0.003954695 0.005814081 12 1 -0.005370608 -0.000661373 0.002283155 13 1 -0.000770365 -0.000524606 0.000980019 14 1 0.000328124 -0.000119832 -0.000693381 15 6 -0.018912579 -0.020900060 -0.017817470 16 8 -0.010620355 0.004359263 -0.010563993 17 6 -0.013483646 0.020099030 -0.014327879 18 6 0.023954637 -0.014304584 0.013824911 19 6 0.066887316 0.024167798 0.040184582 20 1 -0.001636788 -0.012568903 0.000596475 21 1 -0.003792521 0.004616286 -0.001379751 22 8 0.003611307 0.001122435 0.003105911 23 8 0.011035520 -0.012543611 0.008755498 ------------------------------------------------------------------- Cartesian Forces: Max 0.066887316 RMS 0.014090707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022386595 RMS 0.004194347 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00204 0.00532 0.00909 0.01044 0.01128 Eigenvalues --- 0.01473 0.01573 0.01984 0.02120 0.02732 Eigenvalues --- 0.03042 0.03064 0.03298 0.03638 0.04079 Eigenvalues --- 0.04135 0.04259 0.04308 0.04582 0.05045 Eigenvalues --- 0.05393 0.06056 0.06284 0.06817 0.07123 Eigenvalues --- 0.08119 0.08624 0.09162 0.09522 0.10235 Eigenvalues --- 0.10610 0.10834 0.13042 0.13591 0.16773 Eigenvalues --- 0.17988 0.19780 0.21795 0.23367 0.24893 Eigenvalues --- 0.26780 0.28007 0.29570 0.30778 0.30962 Eigenvalues --- 0.31636 0.32042 0.32855 0.33312 0.33719 Eigenvalues --- 0.34645 0.36287 0.36829 0.37745 0.38465 Eigenvalues --- 0.39176 0.40704 0.42083 0.51533 0.58057 Eigenvalues --- 0.70759 1.18119 1.19241 Eigenvectors required to have negative eigenvalues: D74 D72 D65 D73 D66 1 0.27320 0.26906 0.24353 0.23487 0.22364 D49 D82 D76 D46 D52 1 0.20959 -0.20864 -0.20655 0.19669 0.18881 RFO step: Lambda0=1.263126759D-02 Lambda=-3.99639117D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.895 Iteration 1 RMS(Cart)= 0.13101854 RMS(Int)= 0.01672667 Iteration 2 RMS(Cart)= 0.01564079 RMS(Int)= 0.00175364 Iteration 3 RMS(Cart)= 0.00035985 RMS(Int)= 0.00171004 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00171004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95076 -0.00504 0.00000 -0.02205 -0.02249 2.92826 R2 2.85382 0.00481 0.00000 0.02275 0.02297 2.87679 R3 2.14703 0.00034 0.00000 -0.00768 -0.00768 2.13935 R4 2.09343 0.00012 0.00000 0.00764 0.00764 2.10107 R5 2.87520 -0.00175 0.00000 -0.02060 -0.01749 2.85772 R6 2.09898 0.00001 0.00000 0.00597 0.00597 2.10495 R7 2.87993 0.00813 0.00000 -0.00648 -0.00655 2.87338 R8 2.95960 -0.00795 0.00000 -0.02067 -0.01984 2.93976 R9 2.87299 0.00367 0.00000 -0.00997 -0.01205 2.86094 R10 2.09807 0.00172 0.00000 0.00581 0.00581 2.10388 R11 2.82578 0.02239 0.00000 0.13744 0.13658 2.96236 R12 2.11298 -0.00034 0.00000 -0.00723 -0.00723 2.10575 R13 2.12129 0.00372 0.00000 0.00864 0.00864 2.12993 R14 2.54475 0.00054 0.00000 -0.00602 -0.00506 2.53968 R15 2.06140 0.00032 0.00000 0.00238 0.00238 2.06378 R16 2.06923 0.00003 0.00000 0.00069 0.00069 2.06992 R17 2.68059 -0.00284 0.00000 -0.00655 -0.00410 2.67648 R18 2.83217 0.00100 0.00000 0.00685 0.00662 2.83879 R19 2.29842 -0.00031 0.00000 0.00193 0.00193 2.30035 R20 2.71169 0.00075 0.00000 0.01393 0.01554 2.72723 R21 2.84071 0.00311 0.00000 0.00838 0.00743 2.84814 R22 2.29828 -0.00008 0.00000 -0.00205 -0.00205 2.29623 R23 2.91562 0.00330 0.00000 -0.00535 -0.00946 2.90616 R24 2.14668 -0.00079 0.00000 -0.00816 -0.00816 2.13852 R25 2.22266 -0.00168 0.00000 -0.02638 -0.02638 2.19628 A1 1.86542 0.00398 0.00000 0.04837 0.04396 1.90938 A2 1.84093 -0.00060 0.00000 -0.00158 -0.00243 1.83850 A3 2.04557 -0.00305 0.00000 -0.04357 -0.04354 2.00203 A4 1.80077 0.00101 0.00000 0.04011 0.04022 1.84099 A5 2.08705 -0.00296 0.00000 -0.07531 -0.07419 2.01286 A6 1.78913 0.00221 0.00000 0.05253 0.05362 1.84275 A7 1.76173 -0.00515 0.00000 -0.02044 -0.02037 1.74136 A8 2.00668 0.00152 0.00000 -0.02042 -0.02016 1.98653 A9 1.93703 0.00054 0.00000 0.01124 0.00899 1.94602 A10 2.03132 -0.00070 0.00000 -0.02155 -0.02308 2.00824 A11 1.80428 0.00778 0.00000 0.06574 0.06513 1.86941 A12 1.90945 -0.00328 0.00000 -0.00576 -0.00399 1.90545 A13 1.95000 -0.00143 0.00000 -0.02161 -0.02120 1.92880 A14 2.01877 -0.00045 0.00000 0.00804 0.00688 2.02565 A15 1.77563 -0.00279 0.00000 -0.05216 -0.05215 1.72348 A16 1.88530 0.00017 0.00000 0.00266 0.00409 1.88939 A17 1.78816 0.00356 0.00000 0.08583 0.08334 1.87151 A18 2.03276 0.00126 0.00000 -0.01657 -0.01654 2.01622 A19 1.89270 -0.00187 0.00000 -0.01254 -0.01463 1.87808 A20 1.98927 0.00186 0.00000 -0.01520 -0.01622 1.97305 A21 2.00942 -0.00252 0.00000 -0.03968 -0.04025 1.96917 A22 1.94260 -0.00211 0.00000 -0.03372 -0.03281 1.90978 A23 1.72763 0.00472 0.00000 0.06668 0.06613 1.79376 A24 1.96334 0.00187 0.00000 0.00291 0.00365 1.96699 A25 2.11001 -0.00125 0.00000 -0.00644 -0.00682 2.10319 A26 2.20964 -0.00060 0.00000 0.00357 0.00324 2.21288 A27 2.05046 -0.00064 0.00000 0.00560 0.00096 2.05142 A28 2.05548 0.00067 0.00000 0.00033 0.00262 2.05810 A29 2.17543 -0.00004 0.00000 -0.00543 -0.00317 2.17226 A30 1.85729 0.00230 0.00000 0.01929 0.01500 1.87229 A31 2.04730 -0.00110 0.00000 0.00286 0.00237 2.04967 A32 2.37813 -0.00119 0.00000 -0.02518 -0.02543 2.35270 A33 1.85523 -0.00008 0.00000 -0.00456 -0.00516 1.85008 A34 1.83984 0.00169 0.00000 -0.01879 -0.02257 1.81727 A35 1.99307 -0.00093 0.00000 -0.00493 -0.00365 1.98942 A36 2.39216 -0.00014 0.00000 0.00770 0.00857 2.40073 A37 2.13082 0.00062 0.00000 -0.00415 -0.00222 2.12860 A38 1.99197 -0.00357 0.00000 -0.01589 -0.01877 1.97320 A39 1.90040 0.00059 0.00000 0.01228 0.01370 1.91410 A40 1.76097 -0.00078 0.00000 -0.01044 -0.01131 1.74966 A41 1.85971 0.00040 0.00000 0.00723 0.00646 1.86617 A42 1.78534 0.00337 0.00000 0.01410 0.01439 1.79973 A43 2.46889 -0.00378 0.00000 -0.02959 -0.02185 2.44705 A44 1.87978 0.00018 0.00000 0.01945 0.01277 1.89255 A45 1.76572 0.00151 0.00000 -0.03457 -0.03605 1.72967 A46 1.85312 -0.00070 0.00000 -0.01579 -0.01893 1.83419 A47 1.56609 0.00438 0.00000 0.04695 0.04687 1.61296 A48 1.76516 0.00410 0.00000 0.06071 0.06336 1.82852 A49 3.83530 -0.00399 0.00000 -0.04626 -0.04744 3.78786 A50 4.19959 0.00190 0.00000 -0.02613 -0.02572 4.17388 D1 -1.39336 -0.00063 0.00000 0.04293 0.04411 -1.34926 D2 2.68876 0.00306 0.00000 0.09627 0.09688 2.78564 D3 0.51006 0.00586 0.00000 0.11087 0.11069 0.62075 D4 0.51501 0.00184 0.00000 0.10650 0.10718 0.62220 D5 -1.68605 0.00553 0.00000 0.15984 0.15995 -1.52609 D6 2.41843 0.00833 0.00000 0.17444 0.17377 2.59220 D7 2.49191 0.00257 0.00000 0.14780 0.14868 2.64059 D8 0.29085 0.00626 0.00000 0.20114 0.20145 0.49230 D9 -1.88785 0.00906 0.00000 0.21574 0.21527 -1.67258 D10 0.65174 -0.00055 0.00000 -0.10377 -0.10363 0.54811 D11 2.91481 -0.00408 0.00000 -0.18051 -0.18050 2.73431 D12 -1.28461 -0.00176 0.00000 -0.13640 -0.13712 -1.42173 D13 0.97846 -0.00529 0.00000 -0.21313 -0.21398 0.76448 D14 3.02858 -0.00379 0.00000 -0.19363 -0.19291 2.83567 D15 -0.99153 -0.00731 0.00000 -0.27037 -0.26978 -1.26131 D16 0.95415 0.00127 0.00000 0.03278 0.03324 0.98739 D17 -2.16789 0.00049 0.00000 0.03060 0.02980 -2.13809 D18 3.13868 -0.00105 0.00000 -0.02078 -0.01842 3.12027 D19 0.01665 -0.00183 0.00000 -0.02296 -0.02185 -0.00520 D20 -1.05105 -0.00002 0.00000 0.00660 0.00969 -1.04136 D21 2.11009 -0.00080 0.00000 0.00442 0.00626 2.11635 D22 3.13340 0.00487 0.00000 0.10630 0.10888 -3.04090 D23 -1.02586 0.00066 0.00000 0.07082 0.07180 -0.95406 D24 0.95623 0.00317 0.00000 0.08703 0.08742 1.04366 D25 -1.27415 0.00295 0.00000 0.11865 0.12147 -1.15268 D26 0.84977 -0.00127 0.00000 0.08317 0.08439 0.93416 D27 2.83187 0.00124 0.00000 0.09937 0.10001 2.93188 D28 0.90082 0.00498 0.00000 0.12895 0.13151 1.03233 D29 3.02475 0.00077 0.00000 0.09347 0.09443 3.11918 D30 -1.27634 0.00328 0.00000 0.10967 0.11005 -1.16629 D31 0.41251 0.00403 0.00000 0.11566 0.11478 0.52729 D32 -1.83933 0.00516 0.00000 0.17954 0.17810 -1.66123 D33 2.49610 0.00214 0.00000 0.14179 0.14050 2.63660 D34 2.57885 0.00268 0.00000 0.10743 0.10790 2.68675 D35 0.32701 0.00381 0.00000 0.17131 0.17122 0.49823 D36 -1.62075 0.00079 0.00000 0.13356 0.13362 -1.48713 D37 -1.48390 0.00188 0.00000 0.05165 0.05326 -1.43065 D38 2.54744 0.00301 0.00000 0.11553 0.11658 2.66402 D39 0.59969 -0.00002 0.00000 0.07778 0.07897 0.67866 D40 -0.90234 -0.00144 0.00000 -0.04025 -0.04044 -0.94278 D41 2.30099 -0.00122 0.00000 -0.04857 -0.04784 2.25315 D42 3.14137 0.00006 0.00000 -0.03699 -0.03710 3.10427 D43 0.06152 0.00029 0.00000 -0.04530 -0.04449 0.01702 D44 0.98601 -0.00338 0.00000 -0.06514 -0.06790 0.91810 D45 -2.09384 -0.00316 0.00000 -0.07345 -0.07530 -2.16914 D46 -2.73397 -0.00903 0.00000 0.07053 0.06834 -2.66562 D47 0.92318 0.00354 0.00000 0.14660 0.14636 1.06954 D48 -0.92067 -0.00156 0.00000 0.08806 0.08787 -0.83280 D49 1.53051 -0.00773 0.00000 0.08292 0.08401 1.61453 D50 -1.09552 0.00484 0.00000 0.15899 0.16202 -0.93350 D51 -2.93937 -0.00026 0.00000 0.10045 0.10354 -2.83583 D52 -0.52263 -0.01099 0.00000 0.02994 0.02948 -0.49315 D53 3.13452 0.00158 0.00000 0.10600 0.10749 -3.04117 D54 1.29067 -0.00352 0.00000 0.04746 0.04901 1.33968 D55 0.13738 -0.00275 0.00000 -0.04272 -0.04256 0.09482 D56 -3.07062 -0.00297 0.00000 -0.03351 -0.03439 -3.10502 D57 -3.02512 -0.00193 0.00000 -0.04052 -0.03900 -3.06412 D58 0.05007 -0.00214 0.00000 -0.03131 -0.03083 0.01923 D59 0.49466 0.00002 0.00000 -0.07259 -0.07192 0.42274 D60 -2.67446 0.00054 0.00000 -0.16239 -0.16371 -2.83817 D61 -2.74160 0.00975 0.00000 0.20313 0.20367 -2.53793 D62 -0.11099 -0.00254 0.00000 0.13392 0.13279 0.02180 D63 1.66090 0.00299 0.00000 0.21022 0.21091 1.87181 D64 0.43538 0.00907 0.00000 0.31759 0.31773 0.75311 D65 3.06599 -0.00322 0.00000 0.24838 0.24685 -2.97034 D66 -1.44531 0.00230 0.00000 0.32468 0.32497 -1.12034 D67 -0.69799 0.00259 0.00000 -0.01554 -0.01472 -0.71271 D68 2.14726 0.00409 0.00000 -0.05290 -0.05240 2.09486 D69 2.81844 -0.00935 0.00000 0.06493 0.06158 2.88002 D70 0.58893 -0.00411 0.00000 0.09983 0.09925 0.68819 D71 -1.26920 -0.00759 0.00000 0.08631 0.08601 -1.18318 D72 0.07859 -0.01132 0.00000 0.12137 0.11968 0.19827 D73 -2.15092 -0.00608 0.00000 0.15627 0.15735 -1.99357 D74 2.27414 -0.00956 0.00000 0.14276 0.14411 2.41825 D75 0.21143 -0.00271 0.00000 -0.17340 -0.17092 0.04051 D76 -2.60457 0.00631 0.00000 -0.11709 -0.11667 -2.72124 D77 2.05569 0.00057 0.00000 -0.18189 -0.18102 1.87466 D78 2.52863 -0.00495 0.00000 -0.19772 -0.19443 2.33420 D79 -0.28738 0.00407 0.00000 -0.14142 -0.14017 -0.42755 D80 -1.91031 -0.00166 0.00000 -0.20622 -0.20453 -2.11484 D81 -1.83802 -0.00380 0.00000 -0.18920 -0.18700 -2.02502 D82 1.62916 0.00522 0.00000 -0.13289 -0.13274 1.49641 D83 0.00623 -0.00052 0.00000 -0.19769 -0.19710 -0.19087 Item Value Threshold Converged? Maximum Force 0.022387 0.000450 NO RMS Force 0.004194 0.000300 NO Maximum Displacement 0.718775 0.001800 NO RMS Displacement 0.137690 0.001200 NO Predicted change in Energy=-2.039192D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.954958 -0.722694 1.495714 2 6 0 -0.623874 -1.440956 0.163178 3 6 0 -0.878898 1.162513 -0.119956 4 6 0 -0.637447 0.760256 1.363269 5 1 0 -2.080946 -0.782803 1.596582 6 1 0 -0.546914 -1.217213 2.404085 7 1 0 -1.206967 1.394152 2.081267 8 1 0 0.434514 0.972446 1.639418 9 6 0 -1.825349 -1.027390 -0.656753 10 6 0 -1.968135 0.306878 -0.731087 11 1 0 -1.131733 2.231368 -0.301923 12 1 0 -0.480261 -2.540525 0.268426 13 1 0 -2.478715 -1.780868 -1.101810 14 1 0 -2.789869 0.814458 -1.247726 15 6 0 1.415727 0.983319 -1.862202 16 8 0 1.987275 -0.244125 -2.277795 17 6 0 1.058443 -1.272326 -1.874232 18 6 0 0.602231 -0.838831 -0.504737 19 6 0 0.484798 0.678915 -0.723172 20 1 0 1.495161 -0.930788 0.184370 21 1 0 1.207487 1.147306 0.057270 22 8 0 1.847421 2.002857 -2.368151 23 8 0 0.624933 -1.935586 -2.795453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549571 0.000000 3 C 2.483984 2.631207 0.000000 4 C 1.522332 2.507137 1.555656 0.000000 5 H 1.132094 2.147294 2.859313 2.125831 0.000000 6 H 1.111839 2.253364 3.484837 2.236487 1.787184 7 H 2.210750 3.472304 2.237558 1.114315 2.395389 8 H 2.196539 3.020593 2.203764 1.127113 3.067617 9 C 2.341695 1.512238 2.445320 2.947419 2.280937 10 C 2.654278 2.379426 1.513944 2.522421 2.572581 11 H 3.462546 3.736335 1.113323 2.276258 3.686536 12 H 2.244122 1.113892 3.744628 3.481170 2.723193 13 H 3.191974 2.270719 3.490979 3.990513 2.904423 14 H 3.640906 3.430608 2.246067 3.384250 3.338248 15 C 4.450419 3.760219 2.886665 3.830005 5.225811 16 O 4.808860 3.769463 3.853550 4.599488 5.643704 17 C 3.963889 2.647577 3.572004 4.181966 4.705523 18 C 2.537741 1.520526 2.519361 2.753784 3.408537 19 C 2.993470 2.551200 1.567611 2.370503 3.755119 20 H 2.786757 2.179686 3.179730 2.966050 3.847699 21 H 3.200342 3.172412 2.093954 2.293299 4.112006 22 O 5.496491 4.937081 3.632269 4.652109 6.237875 23 O 4.730886 3.249258 4.360964 5.114307 5.285893 6 7 8 9 10 6 H 0.000000 7 H 2.712767 0.000000 8 H 2.518436 1.751435 0.000000 9 C 3.322523 3.707156 3.791929 0.000000 10 C 3.764575 3.109803 3.440204 1.343943 0.000000 11 H 4.422352 2.527089 2.794068 3.350598 2.141824 12 H 2.513292 4.392741 3.880387 2.225938 3.364595 13 H 4.042383 4.672266 4.856127 1.092104 2.181011 14 H 4.742810 3.731463 4.330959 2.161469 1.095353 15 C 5.186087 4.753761 3.636515 4.000079 3.631462 16 O 5.411932 5.646994 4.385849 4.216323 4.282660 17 C 4.569924 5.280923 4.215925 3.139826 3.600117 18 C 3.150389 3.866112 2.811807 2.439633 2.823237 19 C 3.799930 3.352388 2.381286 2.872745 2.480998 20 H 3.029727 4.037952 2.620008 3.426749 3.790027 21 H 3.765158 3.160234 1.769536 3.799635 3.378224 22 O 6.235056 5.431125 4.372490 5.059695 4.484951 23 O 5.378148 6.182670 5.306694 3.376794 4.001781 11 12 13 14 15 11 H 0.000000 12 H 4.849812 0.000000 13 H 4.307228 2.539379 0.000000 14 H 2.377308 4.346138 2.617980 0.000000 15 C 3.237538 4.533412 4.835866 4.253602 0.000000 16 O 4.445261 4.224385 4.867194 5.000274 1.416334 17 C 4.420961 2.926931 3.656055 4.422294 2.283797 18 C 3.531839 2.159938 3.276607 3.846003 2.413445 19 C 2.280512 3.504197 3.869923 3.319182 1.502225 20 H 4.139600 2.549629 4.262462 4.843373 2.803315 21 H 2.603106 4.061180 4.848273 4.218134 1.937686 22 O 3.632751 5.745604 5.885205 4.916513 1.217293 23 O 5.164017 3.312818 3.539067 4.649631 3.164857 16 17 18 19 20 16 O 0.000000 17 C 1.443187 0.000000 18 C 2.327178 1.507170 0.000000 19 C 2.350806 2.336952 1.537875 0.000000 20 H 2.603063 2.131950 1.131657 2.106089 0.000000 21 H 2.827839 3.099602 2.151030 1.162222 2.101759 22 O 2.253142 3.404888 3.619116 2.513070 3.904577 23 O 2.232709 1.215111 2.539836 3.339102 3.262861 21 22 23 21 H 0.000000 22 O 2.650311 0.000000 23 O 4.240474 4.145889 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.431369 -0.130001 -0.878741 2 6 0 1.312242 -1.117904 -0.463083 3 6 0 1.017791 1.264959 0.613259 4 6 0 1.969262 1.296706 -0.617090 5 1 0 3.277702 -0.312095 -0.149221 6 1 0 2.861886 -0.313113 -1.887359 7 1 0 2.813811 2.012806 -0.492048 8 1 0 1.417720 1.714701 -1.506733 9 6 0 1.494582 -1.095527 1.037955 10 6 0 1.403222 0.142395 1.553111 11 1 0 0.950176 2.206390 1.203703 12 1 0 1.401749 -2.123207 -0.934366 13 1 0 1.693143 -2.019009 1.586086 14 1 0 1.537240 0.384095 2.613026 15 6 0 -1.790575 0.949413 0.024745 16 8 0 -2.357317 -0.255840 -0.457096 17 6 0 -1.328083 -1.259161 -0.327436 18 6 0 -0.068152 -0.550828 -0.754522 19 6 0 -0.299789 0.828667 -0.115463 20 1 0 -0.167609 -0.340760 -1.862054 21 1 0 -0.273632 1.575605 -1.005496 22 8 0 -2.554466 1.851379 0.315827 23 8 0 -1.633642 -2.190257 0.391025 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3737299 0.7963760 0.6310546 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.9304185130 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\endo_am1_optfreq no eigen v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998446 -0.052845 -0.014353 -0.010326 Ang= -6.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.816022495163E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9983 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 -0.002526937 0.001008614 0.002814812 2 6 -0.007778378 0.005625569 -0.007697956 3 6 0.005921541 -0.022572676 -0.023692730 4 6 -0.004747779 0.003556491 0.001893266 5 1 0.001505470 -0.003660471 0.007279083 6 1 0.008638391 0.002470405 -0.002930576 7 1 -0.008729408 -0.001946904 -0.002808415 8 1 -0.002866113 -0.003015336 0.004261159 9 6 0.004038320 -0.000288899 -0.007511767 10 6 0.003011776 0.007087032 -0.004400051 11 1 0.008668692 0.000915212 0.004549289 12 1 -0.003984840 -0.000362694 0.002059223 13 1 -0.000594586 0.000235071 0.000736032 14 1 -0.000121111 0.000190864 0.000184782 15 6 -0.012838590 -0.017734526 -0.015920591 16 8 -0.012849595 0.006016233 -0.009133354 17 6 -0.008683485 0.028632688 -0.009797988 18 6 0.010511196 -0.010084200 0.011261054 19 6 0.013854160 0.032047729 0.045398628 20 1 -0.001781584 -0.011103806 0.001748978 21 1 0.001027764 0.001072326 -0.004504335 22 8 0.000355044 -0.001434597 -0.000512433 23 8 0.009970050 -0.016654126 0.006723890 ------------------------------------------------------------------- Cartesian Forces: Max 0.045398628 RMS 0.010812246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018214161 RMS 0.003876308 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00325 0.00438 0.00903 0.01061 0.01133 Eigenvalues --- 0.01483 0.01576 0.01991 0.02156 0.02743 Eigenvalues --- 0.03066 0.03082 0.03300 0.03674 0.04105 Eigenvalues --- 0.04153 0.04272 0.04338 0.04605 0.05089 Eigenvalues --- 0.05413 0.06205 0.06299 0.06897 0.07212 Eigenvalues --- 0.08226 0.08677 0.09200 0.09631 0.10247 Eigenvalues --- 0.10617 0.10883 0.13366 0.13598 0.16480 Eigenvalues --- 0.18256 0.20075 0.21845 0.23960 0.25070 Eigenvalues --- 0.26896 0.28074 0.29703 0.30873 0.31071 Eigenvalues --- 0.31646 0.32000 0.32920 0.33380 0.33765 Eigenvalues --- 0.34740 0.36314 0.36756 0.37266 0.38603 Eigenvalues --- 0.39400 0.40862 0.42165 0.51625 0.57996 Eigenvalues --- 0.70986 1.18117 1.19223 Eigenvectors required to have negative eigenvalues: D74 D72 D65 D73 D82 1 0.29128 0.25630 0.24364 0.24167 -0.21552 D76 D49 D71 D52 D79 1 -0.19978 0.19801 0.19338 0.18696 -0.17933 RFO step: Lambda0=2.021220045D-02 Lambda=-3.37880067D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.883 Iteration 1 RMS(Cart)= 0.12492625 RMS(Int)= 0.01376486 Iteration 2 RMS(Cart)= 0.01432228 RMS(Int)= 0.00138506 Iteration 3 RMS(Cart)= 0.00025893 RMS(Int)= 0.00135866 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00135866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92826 0.00505 0.00000 -0.00683 -0.00558 2.92268 R2 2.87679 -0.00024 0.00000 0.00839 0.00847 2.88527 R3 2.13935 -0.00065 0.00000 -0.00818 -0.00818 2.13116 R4 2.10107 -0.00032 0.00000 -0.00046 -0.00046 2.10061 R5 2.85772 -0.00022 0.00000 0.00690 0.00722 2.86493 R6 2.10495 0.00004 0.00000 -0.00058 -0.00058 2.10437 R7 2.87338 -0.00055 0.00000 -0.01977 -0.01953 2.85385 R8 2.93976 0.00438 0.00000 0.01432 0.01298 2.95274 R9 2.86094 -0.00333 0.00000 -0.01143 -0.01078 2.85016 R10 2.10388 -0.00183 0.00000 0.00129 0.00129 2.10516 R11 2.96236 -0.01821 0.00000 -0.16411 -0.16511 2.79725 R12 2.10575 0.00154 0.00000 0.02029 0.02029 2.12604 R13 2.12993 -0.00225 0.00000 -0.01592 -0.01592 2.11401 R14 2.53968 -0.00006 0.00000 -0.00283 -0.00163 2.53805 R15 2.06378 -0.00011 0.00000 -0.00051 -0.00051 2.06327 R16 2.06992 0.00009 0.00000 0.00052 0.00052 2.07044 R17 2.67648 -0.00481 0.00000 -0.01596 -0.01488 2.66161 R18 2.83879 0.00174 0.00000 0.01873 0.01716 2.85595 R19 2.30035 -0.00086 0.00000 0.00057 0.00057 2.30092 R20 2.72723 -0.00272 0.00000 0.00611 0.00840 2.73563 R21 2.84814 0.00169 0.00000 0.01232 0.01255 2.86069 R22 2.29623 0.00044 0.00000 0.00035 0.00035 2.29658 R23 2.90616 0.00062 0.00000 0.00861 0.00554 2.91170 R24 2.13852 0.00056 0.00000 -0.00305 -0.00305 2.13547 R25 2.19628 -0.00195 0.00000 0.00338 0.00338 2.19966 A1 1.90938 -0.00173 0.00000 0.02103 0.01715 1.92654 A2 1.83850 0.00018 0.00000 -0.02085 -0.02068 1.81782 A3 2.00203 0.00153 0.00000 -0.02851 -0.02725 1.97478 A4 1.84099 0.00092 0.00000 0.02263 0.02400 1.86499 A5 2.01286 -0.00046 0.00000 -0.03623 -0.03547 1.97739 A6 1.84275 -0.00031 0.00000 0.04903 0.04881 1.89155 A7 1.74136 0.00338 0.00000 0.01071 0.01022 1.75158 A8 1.98653 -0.00155 0.00000 -0.02498 -0.02466 1.96186 A9 1.94602 0.00140 0.00000 0.01606 0.01534 1.96135 A10 2.00824 0.00018 0.00000 0.00043 0.00116 2.00941 A11 1.86941 -0.00578 0.00000 -0.02877 -0.02905 1.84036 A12 1.90545 0.00210 0.00000 0.02462 0.02516 1.93061 A13 1.92880 -0.00076 0.00000 -0.04756 -0.04973 1.87907 A14 2.02565 -0.00089 0.00000 -0.00170 -0.00017 2.02548 A15 1.72348 0.00597 0.00000 0.04364 0.04295 1.76644 A16 1.88939 0.00111 0.00000 0.00748 0.00776 1.89715 A17 1.87151 -0.00279 0.00000 0.04805 0.04833 1.91984 A18 2.01622 -0.00269 0.00000 -0.04659 -0.04570 1.97051 A19 1.87808 0.00194 0.00000 0.01639 0.01143 1.88950 A20 1.97305 -0.00113 0.00000 -0.05902 -0.05795 1.91510 A21 1.96917 0.00118 0.00000 -0.02458 -0.02384 1.94533 A22 1.90978 0.00464 0.00000 0.02103 0.02332 1.93310 A23 1.79376 -0.00080 0.00000 -0.00917 -0.00996 1.78380 A24 1.96699 -0.00118 0.00000 0.00137 -0.00012 1.96688 A25 2.10319 0.00081 0.00000 -0.00234 -0.00167 2.10152 A26 2.21288 0.00036 0.00000 0.00069 0.00133 2.21421 A27 2.05142 0.00131 0.00000 -0.00642 -0.00775 2.04367 A28 2.05810 -0.00085 0.00000 0.00612 0.00640 2.06450 A29 2.17226 -0.00044 0.00000 0.00239 0.00267 2.17493 A30 1.87229 0.00123 0.00000 0.01486 0.00856 1.88086 A31 2.04967 -0.00203 0.00000 -0.00515 -0.00371 2.04596 A32 2.35270 0.00099 0.00000 -0.02029 -0.01877 2.33393 A33 1.85008 0.00114 0.00000 0.00635 0.00407 1.85415 A34 1.81727 0.00285 0.00000 -0.00464 -0.00742 1.80985 A35 1.98942 -0.00187 0.00000 -0.02371 -0.02330 1.96612 A36 2.40073 -0.00001 0.00000 0.00269 0.00264 2.40337 A37 2.12860 -0.00175 0.00000 -0.02386 -0.02094 2.10766 A38 1.97320 -0.00102 0.00000 -0.01516 -0.01772 1.95548 A39 1.91410 0.00181 0.00000 0.06034 0.05971 1.97381 A40 1.74966 -0.00082 0.00000 -0.02677 -0.03061 1.71905 A41 1.86617 0.00097 0.00000 0.01493 0.01361 1.87978 A42 1.79973 0.00112 0.00000 -0.01508 -0.01296 1.78677 A43 2.44705 -0.00693 0.00000 -0.02719 -0.02310 2.42395 A44 1.89255 0.00266 0.00000 0.03100 0.02903 1.92158 A45 1.72967 0.00273 0.00000 0.05226 0.05302 1.78269 A46 1.83419 0.00008 0.00000 -0.02015 -0.02303 1.81116 A47 1.61296 0.00442 0.00000 0.00262 0.00250 1.61546 A48 1.82852 -0.00001 0.00000 -0.04426 -0.04459 1.78393 A49 3.78786 0.00658 0.00000 0.03742 0.03475 3.82261 A50 4.17388 0.00334 0.00000 -0.09292 -0.09252 4.08136 D1 -1.34926 0.00447 0.00000 0.08634 0.08659 -1.26266 D2 2.78564 0.00285 0.00000 0.09130 0.09088 2.87651 D3 0.62075 0.00012 0.00000 0.06482 0.06426 0.68500 D4 0.62220 0.00484 0.00000 0.11138 0.11137 0.73356 D5 -1.52609 0.00323 0.00000 0.11634 0.11565 -1.41045 D6 2.59220 0.00049 0.00000 0.08986 0.08903 2.68123 D7 2.64059 0.00538 0.00000 0.14282 0.14336 2.78395 D8 0.49230 0.00377 0.00000 0.14777 0.14764 0.63995 D9 -1.67258 0.00103 0.00000 0.12130 0.12102 -1.55156 D10 0.54811 -0.00648 0.00000 -0.15378 -0.15459 0.39352 D11 2.73431 -0.00429 0.00000 -0.21388 -0.21425 2.52005 D12 -1.42173 -0.00636 0.00000 -0.15050 -0.15090 -1.57263 D13 0.76448 -0.00418 0.00000 -0.21061 -0.21057 0.55391 D14 2.83567 -0.00634 0.00000 -0.20629 -0.20702 2.62865 D15 -1.26131 -0.00416 0.00000 -0.26639 -0.26668 -1.52799 D16 0.98739 0.00054 0.00000 0.01676 0.01560 1.00298 D17 -2.13809 0.00090 0.00000 0.03434 0.03357 -2.10452 D18 3.12027 0.00100 0.00000 -0.00619 -0.00695 3.11332 D19 -0.00520 0.00135 0.00000 0.01139 0.01102 0.00582 D20 -1.04136 -0.00046 0.00000 0.00438 0.00453 -1.03683 D21 2.11635 -0.00010 0.00000 0.02196 0.02251 2.13886 D22 -3.04090 0.00438 0.00000 0.14878 0.15026 -2.89064 D23 -0.95406 0.00074 0.00000 0.07533 0.07473 -0.87933 D24 1.04366 0.00265 0.00000 0.08585 0.08561 1.12927 D25 -1.15268 0.00599 0.00000 0.15372 0.15379 -0.99889 D26 0.93416 0.00234 0.00000 0.08027 0.07826 1.01242 D27 2.93188 0.00425 0.00000 0.09079 0.08914 3.02102 D28 1.03233 0.00380 0.00000 0.15107 0.15178 1.18411 D29 3.11918 0.00015 0.00000 0.07762 0.07625 -3.08776 D30 -1.16629 0.00207 0.00000 0.08814 0.08713 -1.07917 D31 0.52729 0.00346 0.00000 0.15330 0.15240 0.67970 D32 -1.66123 0.00265 0.00000 0.23389 0.23307 -1.42816 D33 2.63660 0.00011 0.00000 0.24622 0.24492 2.88152 D34 2.68675 0.00364 0.00000 0.12228 0.12253 2.80928 D35 0.49823 0.00283 0.00000 0.20287 0.20319 0.70142 D36 -1.48713 0.00029 0.00000 0.21520 0.21505 -1.27208 D37 -1.43065 0.00402 0.00000 0.09454 0.09616 -1.33449 D38 2.66402 0.00322 0.00000 0.17513 0.17682 2.84084 D39 0.67866 0.00068 0.00000 0.18746 0.18867 0.86734 D40 -0.94278 -0.00141 0.00000 -0.07695 -0.07486 -1.01765 D41 2.25315 -0.00176 0.00000 -0.11751 -0.11573 2.13742 D42 3.10427 -0.00054 0.00000 -0.04635 -0.04600 3.05827 D43 0.01702 -0.00089 0.00000 -0.08691 -0.08687 -0.06984 D44 0.91810 0.00379 0.00000 -0.02412 -0.02548 0.89263 D45 -2.16914 0.00345 0.00000 -0.06468 -0.06634 -2.23549 D46 -2.66562 -0.01101 0.00000 0.03042 0.02843 -2.63719 D47 1.06954 -0.00181 0.00000 0.07043 0.07052 1.14006 D48 -0.83280 -0.00366 0.00000 0.08864 0.08780 -0.74499 D49 1.61453 -0.01177 0.00000 0.04936 0.04775 1.66227 D50 -0.93350 -0.00257 0.00000 0.08937 0.08984 -0.84366 D51 -2.83583 -0.00442 0.00000 0.10758 0.10712 -2.72871 D52 -0.49315 -0.00940 0.00000 0.03425 0.03296 -0.46019 D53 -3.04117 -0.00019 0.00000 0.07427 0.07505 -2.96612 D54 1.33968 -0.00205 0.00000 0.09247 0.09233 1.43201 D55 0.09482 0.00041 0.00000 0.00187 0.00193 0.09674 D56 -3.10502 0.00077 0.00000 0.04544 0.04575 -3.05927 D57 -3.06412 0.00003 0.00000 -0.01708 -0.01749 -3.08160 D58 0.01923 0.00039 0.00000 0.02650 0.02634 0.04557 D59 0.42274 -0.00138 0.00000 -0.12178 -0.12172 0.30102 D60 -2.83817 0.00006 0.00000 -0.19686 -0.19734 -3.03551 D61 -2.53793 0.00660 0.00000 0.19996 0.20113 -2.33680 D62 0.02180 -0.00181 0.00000 0.17132 0.17154 0.19334 D63 1.87181 -0.00052 0.00000 0.12349 0.12333 1.99514 D64 0.75311 0.00510 0.00000 0.29162 0.29235 1.04546 D65 -2.97034 -0.00331 0.00000 0.26299 0.26276 -2.70759 D66 -1.12034 -0.00202 0.00000 0.21516 0.21455 -0.90579 D67 -0.71271 0.00382 0.00000 0.02125 0.02133 -0.69139 D68 2.09486 0.00590 0.00000 -0.03074 -0.03007 2.06479 D69 2.88002 -0.00872 0.00000 0.02146 0.01986 2.89988 D70 0.68819 -0.00542 0.00000 0.08195 0.08178 0.76997 D71 -1.18318 -0.00660 0.00000 0.10408 0.10364 -1.07955 D72 0.19827 -0.01128 0.00000 0.10235 0.10167 0.29994 D73 -1.99357 -0.00798 0.00000 0.16284 0.16359 -1.82998 D74 2.41825 -0.00916 0.00000 0.18497 0.18545 2.60369 D75 0.04051 -0.00036 0.00000 -0.12426 -0.12487 -0.08436 D76 -2.72124 0.00842 0.00000 -0.08972 -0.09103 -2.81227 D77 1.87466 0.00364 0.00000 -0.07318 -0.07479 1.79987 D78 2.33420 -0.00377 0.00000 -0.18288 -0.18111 2.15308 D79 -0.42755 0.00500 0.00000 -0.14834 -0.14727 -0.57482 D80 -2.11484 0.00023 0.00000 -0.13180 -0.13103 -2.24587 D81 -2.02502 -0.00269 0.00000 -0.17962 -0.17933 -2.20436 D82 1.49641 0.00609 0.00000 -0.14508 -0.14549 1.35092 D83 -0.19087 0.00131 0.00000 -0.12854 -0.12925 -0.32013 Item Value Threshold Converged? Maximum Force 0.018214 0.000450 NO RMS Force 0.003876 0.000300 NO Maximum Displacement 0.608691 0.001800 NO RMS Displacement 0.129831 0.001200 NO Predicted change in Energy=-7.839757D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.902093 -0.702725 1.515672 2 6 0 -0.583417 -1.452530 0.201039 3 6 0 -0.818775 1.125920 -0.192199 4 6 0 -0.705397 0.800160 1.331778 5 1 0 -2.006577 -0.871669 1.668711 6 1 0 -0.359673 -1.112731 2.395056 7 1 0 -1.475753 1.360071 1.930771 8 1 0 0.253403 1.195210 1.751422 9 6 0 -1.787426 -1.062819 -0.633775 10 6 0 -1.919708 0.267470 -0.762990 11 1 0 -1.024723 2.189665 -0.451119 12 1 0 -0.451023 -2.547020 0.358002 13 1 0 -2.456509 -1.829179 -1.030168 14 1 0 -2.759406 0.763868 -1.261891 15 6 0 1.474796 0.972140 -1.792727 16 8 0 1.875835 -0.247641 -2.371576 17 6 0 0.897614 -1.232049 -1.959677 18 6 0 0.610092 -0.870279 -0.518124 19 6 0 0.495877 0.657175 -0.685229 20 1 0 1.573620 -0.979030 0.062205 21 1 0 1.219947 1.049672 0.137324 22 8 0 2.100391 1.969061 -2.104691 23 8 0 0.302828 -1.722376 -2.899231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546616 0.000000 3 C 2.503539 2.618861 0.000000 4 C 1.526817 2.523502 1.562524 0.000000 5 H 1.127763 2.125287 2.977284 2.145135 0.000000 6 H 1.111594 2.231420 3.451988 2.215680 1.816035 7 H 2.180945 3.420374 2.234602 1.125051 2.308920 8 H 2.234481 3.180327 2.220817 1.118688 3.063713 9 C 2.352362 1.516056 2.433897 2.916312 2.320778 10 C 2.677521 2.381895 1.508242 2.479186 2.686699 11 H 3.499889 3.726344 1.114005 2.282852 3.850906 12 H 2.223755 1.113586 3.732084 3.495219 2.635244 13 H 3.188481 2.272930 3.480945 3.944440 2.898830 14 H 3.649023 3.433294 2.245300 3.308684 3.439500 15 C 4.404575 3.753714 2.801037 3.813838 5.244154 16 O 4.799446 3.757397 3.727905 4.634165 5.637948 17 C 3.949327 2.628833 3.410277 4.187267 4.661481 18 C 2.539903 1.510191 2.476428 2.818336 3.410163 19 C 2.940683 2.530060 1.480240 2.351983 3.760409 20 H 2.884106 2.212756 3.196731 3.157729 3.925583 21 H 3.077952 3.084995 2.066588 2.279457 4.055509 22 O 5.409286 4.922042 3.590270 4.587821 6.259033 23 O 4.688591 3.235726 4.086417 5.028036 5.188752 6 7 8 9 10 6 H 0.000000 7 H 2.752444 0.000000 8 H 2.473200 1.746232 0.000000 9 C 3.348849 3.541812 3.866890 0.000000 10 C 3.783110 2.940616 3.450418 1.343080 0.000000 11 H 4.410082 2.562235 2.733813 3.345703 2.143151 12 H 2.493013 4.334632 4.054888 2.229899 3.366751 13 H 4.079483 4.460982 4.922174 1.091837 2.180705 14 H 4.759580 3.492322 4.282888 2.162420 1.095630 15 C 5.024887 4.766620 3.755337 4.015759 3.616570 16 O 5.335416 5.685778 4.659744 4.135693 4.154400 17 C 4.534171 5.242857 4.480943 2.999349 3.408507 18 C 3.079910 3.914371 3.089386 2.408016 2.784658 19 C 3.654133 3.350350 2.507098 2.859109 2.448054 20 H 3.032770 4.273360 3.053480 3.433372 3.799744 21 H 3.502647 3.252629 1.886981 3.755197 3.358547 22 O 5.983066 5.426290 4.345091 5.144999 4.566921 23 O 5.370293 5.999479 5.490293 3.152216 3.669152 11 12 13 14 15 11 H 0.000000 12 H 4.839421 0.000000 13 H 4.305394 2.542497 0.000000 14 H 2.387337 4.349099 2.620941 0.000000 15 C 3.087050 4.551802 4.887130 4.272427 0.000000 16 O 4.247570 4.260518 4.803108 4.872372 1.408461 17 C 4.204671 2.986571 3.531387 4.224261 2.284614 18 C 3.469923 2.169107 3.253571 3.818002 2.401423 19 C 2.171533 3.500260 3.875245 3.307687 1.511303 20 H 4.129832 2.577842 4.261218 4.854486 2.693994 21 H 2.585419 3.972031 4.813226 4.227852 1.948348 22 O 3.542499 5.741912 6.028811 5.077443 1.217597 23 O 4.802052 3.443530 3.334478 4.270780 3.139789 16 17 18 19 20 16 O 0.000000 17 C 1.447632 0.000000 18 C 2.329177 1.513810 0.000000 19 C 2.359395 2.314040 1.540806 0.000000 20 H 2.559210 2.146861 1.130042 2.096987 0.000000 21 H 2.899619 3.115697 2.118430 1.164012 2.060669 22 O 2.243974 3.422690 3.577713 2.512047 3.696507 23 O 2.219824 1.215299 2.547577 3.255969 3.307201 21 22 23 21 H 0.000000 22 O 2.578195 0.000000 23 O 4.212603 4.182013 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.407180 0.108774 -0.914553 2 6 0 1.346271 -0.989780 -0.670277 3 6 0 0.876737 1.142733 0.775530 4 6 0 1.938237 1.439858 -0.331906 5 1 0 3.293564 -0.222592 -0.301064 6 1 0 2.724149 0.181465 -1.977515 7 1 0 2.818778 2.004143 0.082786 8 1 0 1.532242 2.157511 -1.087952 9 6 0 1.515501 -1.205412 0.820793 10 6 0 1.333591 -0.080094 1.531026 11 1 0 0.687836 1.963290 1.504920 12 1 0 1.516253 -1.891753 -1.300854 13 1 0 1.790566 -2.187983 1.209383 14 1 0 1.481195 0.003413 2.613451 15 6 0 -1.817517 0.897640 0.049764 16 8 0 -2.342623 -0.334022 -0.387309 17 6 0 -1.246478 -1.278705 -0.346339 18 6 0 -0.063327 -0.476773 -0.845019 19 6 0 -0.311368 0.816397 -0.044850 20 1 0 -0.289181 -0.153388 -1.903984 21 1 0 -0.267365 1.631600 -0.874568 22 8 0 -2.602930 1.815561 0.201716 23 8 0 -1.449572 -2.198230 0.421892 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3898476 0.8180442 0.6436281 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.1320860102 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\endo_am1_optfreq no eigen v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998830 -0.045253 0.002671 -0.016828 Ang= -5.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.834649019866E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9982 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 0.006039004 0.002676557 -0.000773720 2 6 -0.011740101 0.004110450 -0.008085781 3 6 -0.031290782 0.000499182 -0.000581192 4 6 -0.019432816 0.008158959 0.005643419 5 1 0.001672060 -0.001731617 0.009079506 6 1 0.004122135 0.001441118 -0.001263681 7 1 -0.003118708 -0.002531273 -0.006349678 8 1 0.002709268 -0.005523449 -0.000222282 9 6 0.000467799 -0.002895297 -0.003372230 10 6 -0.004482565 0.003653893 -0.007404424 11 1 0.002436913 0.004137872 0.007216337 12 1 -0.002801512 -0.000740390 0.000352764 13 1 -0.000391610 0.000181759 0.000350496 14 1 0.000767244 -0.000030857 -0.000963210 15 6 -0.010796065 -0.017939888 -0.013183379 16 8 -0.009393573 0.005680013 -0.005895844 17 6 -0.005362498 0.031430404 -0.007179619 18 6 0.015726287 -0.014003232 0.000240447 19 6 0.063044696 0.014696066 0.030830075 20 1 -0.003490138 -0.014688727 0.002607654 21 1 -0.000145339 0.003891938 -0.001943635 22 8 -0.002739430 0.001220064 -0.003960482 23 8 0.008199731 -0.021693547 0.004858460 ------------------------------------------------------------------- Cartesian Forces: Max 0.063044696 RMS 0.012263458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032020032 RMS 0.004456701 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00033 0.00472 0.00906 0.01068 0.01162 Eigenvalues --- 0.01496 0.01614 0.01985 0.02180 0.02733 Eigenvalues --- 0.03062 0.03142 0.03288 0.03701 0.04143 Eigenvalues --- 0.04210 0.04292 0.04332 0.04621 0.05150 Eigenvalues --- 0.05462 0.06262 0.06316 0.06939 0.07215 Eigenvalues --- 0.08244 0.08631 0.09221 0.09639 0.10253 Eigenvalues --- 0.10637 0.10897 0.13076 0.13731 0.16033 Eigenvalues --- 0.18403 0.19985 0.21715 0.24410 0.25225 Eigenvalues --- 0.26986 0.28174 0.29846 0.30907 0.31072 Eigenvalues --- 0.31638 0.31907 0.32929 0.33428 0.33788 Eigenvalues --- 0.34811 0.36023 0.36359 0.37266 0.38623 Eigenvalues --- 0.39528 0.40890 0.42144 0.51816 0.57865 Eigenvalues --- 0.71098 1.18127 1.19185 Eigenvectors required to have negative eigenvalues: D64 D15 D61 D13 D11 1 -0.23289 0.21072 -0.21057 0.20190 0.18525 D14 D12 D78 D35 D81 1 0.18109 0.17227 0.17036 -0.16270 0.15589 RFO step: Lambda0=2.034705778D-02 Lambda=-3.65631086D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14179187 RMS(Int)= 0.01459062 Iteration 2 RMS(Cart)= 0.01511012 RMS(Int)= 0.00200296 Iteration 3 RMS(Cart)= 0.00023478 RMS(Int)= 0.00198884 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00198884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92268 0.00883 0.00000 0.01181 0.01267 2.93535 R2 2.88527 0.00140 0.00000 -0.01203 -0.01092 2.87435 R3 2.13116 -0.00015 0.00000 0.00477 0.00477 2.13593 R4 2.10061 0.00048 0.00000 -0.00280 -0.00280 2.09781 R5 2.86493 0.00374 0.00000 -0.00059 0.00021 2.86514 R6 2.10437 0.00044 0.00000 -0.00199 -0.00199 2.10238 R7 2.85385 0.00912 0.00000 0.02414 0.02335 2.87720 R8 2.95274 -0.00062 0.00000 -0.00189 -0.00196 2.95079 R9 2.85016 0.00413 0.00000 0.01344 0.01368 2.86384 R10 2.10516 0.00182 0.00000 -0.00136 -0.00136 2.10381 R11 2.79725 0.03202 0.00000 0.02614 0.02527 2.82252 R12 2.12604 -0.00250 0.00000 -0.00779 -0.00779 2.11825 R13 2.11401 0.00029 0.00000 0.00572 0.00572 2.11974 R14 2.53805 0.00387 0.00000 0.00086 0.00204 2.54009 R15 2.06327 -0.00001 0.00000 -0.00031 -0.00031 2.06296 R16 2.07044 -0.00016 0.00000 -0.00113 -0.00113 2.06931 R17 2.66161 -0.00120 0.00000 -0.00683 -0.00328 2.65832 R18 2.85595 0.00099 0.00000 -0.00677 -0.00765 2.84830 R19 2.30092 0.00061 0.00000 -0.00089 -0.00089 2.30004 R20 2.73563 -0.00093 0.00000 -0.02656 -0.02349 2.71214 R21 2.86069 0.00104 0.00000 -0.00170 -0.00284 2.85785 R22 2.29658 0.00098 0.00000 0.00103 0.00103 2.29761 R23 2.91170 0.00384 0.00000 0.02503 0.01863 2.93033 R24 2.13547 -0.00022 0.00000 -0.00118 -0.00118 2.13429 R25 2.19966 -0.00015 0.00000 0.00125 0.00125 2.20092 A1 1.92654 0.00167 0.00000 -0.02325 -0.02772 1.89882 A2 1.81782 0.00251 0.00000 0.01345 0.01347 1.83128 A3 1.97478 -0.00049 0.00000 0.02520 0.02695 2.00173 A4 1.86499 -0.00321 0.00000 -0.02622 -0.02509 1.83990 A5 1.97739 0.00094 0.00000 0.03215 0.03364 2.01103 A6 1.89155 -0.00159 0.00000 -0.02657 -0.02697 1.86458 A7 1.75158 -0.00120 0.00000 -0.01571 -0.01542 1.73615 A8 1.96186 0.00143 0.00000 0.02564 0.02673 1.98860 A9 1.96135 0.00170 0.00000 -0.01029 -0.01313 1.94823 A10 2.00941 -0.00043 0.00000 0.00638 0.00649 2.01589 A11 1.84036 0.00212 0.00000 0.02024 0.01947 1.85982 A12 1.93061 -0.00324 0.00000 -0.02523 -0.02336 1.90725 A13 1.87907 0.00047 0.00000 0.03065 0.02999 1.90906 A14 2.02548 -0.00106 0.00000 -0.02113 -0.01983 2.00565 A15 1.76644 0.00087 0.00000 0.00139 -0.00048 1.76596 A16 1.89715 0.00072 0.00000 -0.00552 -0.00481 1.89234 A17 1.91984 -0.00312 0.00000 -0.04777 -0.04866 1.87118 A18 1.97051 0.00184 0.00000 0.03999 0.04179 2.01230 A19 1.88950 0.00130 0.00000 0.00113 -0.00273 1.88677 A20 1.91510 0.00145 0.00000 0.03413 0.03505 1.95015 A21 1.94533 -0.00101 0.00000 0.02141 0.02211 1.96744 A22 1.93310 0.00109 0.00000 -0.00350 -0.00178 1.93133 A23 1.78380 0.00238 0.00000 -0.01139 -0.01224 1.77157 A24 1.96688 0.00166 0.00000 0.00081 0.00004 1.96691 A25 2.10152 -0.00051 0.00000 -0.00015 0.00016 2.10168 A26 2.21421 -0.00117 0.00000 -0.00117 -0.00078 2.21343 A27 2.04367 -0.00035 0.00000 0.00327 0.00132 2.04500 A28 2.06450 0.00009 0.00000 -0.00434 -0.00379 2.06070 A29 2.17493 0.00027 0.00000 0.00051 0.00101 2.17594 A30 1.88086 0.00057 0.00000 0.00887 0.00212 1.88297 A31 2.04596 -0.00109 0.00000 -0.00454 -0.00288 2.04308 A32 2.33393 0.00107 0.00000 0.01288 0.01450 2.34844 A33 1.85415 0.00128 0.00000 0.00980 0.00819 1.86233 A34 1.80985 0.00247 0.00000 0.04753 0.04171 1.85156 A35 1.96612 -0.00131 0.00000 0.00927 0.01064 1.97676 A36 2.40337 0.00040 0.00000 -0.01822 -0.01813 2.38524 A37 2.10766 -0.00095 0.00000 -0.02530 -0.01970 2.08796 A38 1.95548 -0.00129 0.00000 0.00405 0.00127 1.95675 A39 1.97381 0.00011 0.00000 -0.02777 -0.02844 1.94537 A40 1.71905 0.00020 0.00000 0.02692 0.02270 1.74175 A41 1.87978 0.00019 0.00000 0.02149 0.02006 1.89984 A42 1.78677 0.00226 0.00000 0.01381 0.01551 1.80228 A43 2.42395 -0.00420 0.00000 -0.03624 -0.02729 2.39666 A44 1.92158 -0.00175 0.00000 -0.00543 -0.00966 1.91192 A45 1.78269 0.00100 0.00000 0.02623 0.02558 1.80827 A46 1.81116 0.00089 0.00000 0.03247 0.02784 1.83901 A47 1.61546 0.00533 0.00000 -0.01026 -0.01115 1.60431 A48 1.78393 0.00331 0.00000 0.00089 0.00246 1.78638 A49 3.82261 0.00239 0.00000 -0.00237 -0.00451 3.81810 A50 4.08136 0.00498 0.00000 0.05271 0.05333 4.13469 D1 -1.26266 0.00405 0.00000 -0.08825 -0.08741 -1.35007 D2 2.87651 0.00459 0.00000 -0.09864 -0.09856 2.77796 D3 0.68500 0.00646 0.00000 -0.07698 -0.07773 0.60727 D4 0.73356 0.00240 0.00000 -0.12188 -0.12158 0.61198 D5 -1.41045 0.00294 0.00000 -0.13228 -0.13273 -1.54317 D6 2.68123 0.00481 0.00000 -0.11061 -0.11190 2.56933 D7 2.78395 0.00177 0.00000 -0.13275 -0.13174 2.65222 D8 0.63995 0.00232 0.00000 -0.14314 -0.14288 0.49706 D9 -1.55156 0.00419 0.00000 -0.12148 -0.12206 -1.67362 D10 0.39352 -0.00336 0.00000 0.14409 0.14332 0.53683 D11 2.52005 -0.00289 0.00000 0.19188 0.19151 2.71157 D12 -1.57263 -0.00541 0.00000 0.15344 0.15312 -1.41951 D13 0.55391 -0.00495 0.00000 0.20124 0.20131 0.75522 D14 2.62865 -0.00186 0.00000 0.18480 0.18401 2.81267 D15 -1.52799 -0.00140 0.00000 0.23259 0.23221 -1.29578 D16 1.00298 -0.00145 0.00000 -0.01156 -0.01219 0.99079 D17 -2.10452 -0.00100 0.00000 0.00341 0.00209 -2.10243 D18 3.11332 -0.00072 0.00000 0.01230 0.01322 3.12654 D19 0.00582 -0.00027 0.00000 0.02728 0.02750 0.03332 D20 -1.03683 -0.00356 0.00000 -0.00098 0.00187 -1.03496 D21 2.13886 -0.00311 0.00000 0.01400 0.01615 2.15501 D22 -2.89064 0.00254 0.00000 -0.11831 -0.11402 -3.00466 D23 -0.87933 0.00104 0.00000 -0.09634 -0.09629 -0.97562 D24 1.12927 0.00311 0.00000 -0.09416 -0.09421 1.03506 D25 -0.99889 0.00299 0.00000 -0.13035 -0.12754 -1.12643 D26 1.01242 0.00149 0.00000 -0.10838 -0.10981 0.90261 D27 3.02102 0.00356 0.00000 -0.10620 -0.10773 2.91329 D28 1.18411 0.00190 0.00000 -0.12449 -0.12120 1.06291 D29 -3.08776 0.00039 0.00000 -0.10252 -0.10346 3.09196 D30 -1.07917 0.00247 0.00000 -0.10033 -0.10138 -1.18055 D31 0.67970 0.00214 0.00000 -0.12802 -0.12852 0.55117 D32 -1.42816 0.00012 0.00000 -0.18429 -0.18504 -1.61320 D33 2.88152 -0.00284 0.00000 -0.18073 -0.18185 2.69967 D34 2.80928 0.00273 0.00000 -0.12585 -0.12541 2.68387 D35 0.70142 0.00071 0.00000 -0.18212 -0.18192 0.51950 D36 -1.27208 -0.00225 0.00000 -0.17855 -0.17873 -1.45081 D37 -1.33449 0.00505 0.00000 -0.08683 -0.08498 -1.41947 D38 2.84084 0.00303 0.00000 -0.14310 -0.14149 2.69934 D39 0.86734 0.00007 0.00000 -0.13954 -0.13830 0.72903 D40 -1.01765 0.00074 0.00000 0.04407 0.04513 -0.97251 D41 2.13742 -0.00048 0.00000 0.08687 0.08852 2.22595 D42 3.05827 0.00127 0.00000 0.05367 0.05316 3.11143 D43 -0.06984 0.00005 0.00000 0.09647 0.09655 0.02670 D44 0.89263 0.00054 0.00000 0.03868 0.03580 0.92843 D45 -2.23549 -0.00069 0.00000 0.08148 0.07919 -2.15630 D46 -2.63719 -0.01099 0.00000 -0.12122 -0.12471 -2.76191 D47 1.14006 0.00003 0.00000 -0.11546 -0.11650 1.02356 D48 -0.74499 -0.00352 0.00000 -0.12650 -0.12742 -0.87242 D49 1.66227 -0.01077 0.00000 -0.13852 -0.14013 1.52215 D50 -0.84366 0.00024 0.00000 -0.13276 -0.13191 -0.97557 D51 -2.72871 -0.00331 0.00000 -0.14381 -0.14284 -2.87155 D52 -0.46019 -0.01072 0.00000 -0.12452 -0.12636 -0.58655 D53 -2.96612 0.00030 0.00000 -0.11876 -0.11814 -3.08426 D54 1.43201 -0.00325 0.00000 -0.12980 -0.12907 1.30294 D55 0.09674 -0.00263 0.00000 0.01760 0.01772 0.11446 D56 -3.05927 -0.00133 0.00000 -0.02823 -0.02888 -3.08815 D57 -3.08160 -0.00309 0.00000 0.00149 0.00235 -3.07925 D58 0.04557 -0.00179 0.00000 -0.04435 -0.04425 0.00132 D59 0.30102 0.00079 0.00000 0.07531 0.07651 0.37754 D60 -3.03551 0.00329 0.00000 0.15062 0.15070 -2.88481 D61 -2.33680 0.00663 0.00000 -0.15093 -0.14950 -2.48630 D62 0.19334 -0.00443 0.00000 -0.16338 -0.16501 0.02833 D63 1.99514 0.00048 0.00000 -0.16178 -0.16271 1.83243 D64 1.04546 0.00391 0.00000 -0.24094 -0.23905 0.80641 D65 -2.70759 -0.00716 0.00000 -0.25339 -0.25456 -2.96215 D66 -0.90579 -0.00225 0.00000 -0.25180 -0.25226 -1.15805 D67 -0.69139 0.00267 0.00000 0.03796 0.03955 -0.65184 D68 2.06479 0.00551 0.00000 0.09844 0.10079 2.16558 D69 2.89988 -0.00806 0.00000 -0.12805 -0.13282 2.76706 D70 0.76997 -0.00605 0.00000 -0.14080 -0.14139 0.62858 D71 -1.07955 -0.00861 0.00000 -0.17108 -0.17257 -1.25211 D72 0.29994 -0.01167 0.00000 -0.23211 -0.23393 0.06601 D73 -1.82998 -0.00966 0.00000 -0.24486 -0.24250 -2.07248 D74 2.60369 -0.01222 0.00000 -0.27514 -0.27368 2.33001 D75 -0.08436 -0.00052 0.00000 0.17101 0.17115 0.08679 D76 -2.81227 0.00824 0.00000 0.19615 0.19316 -2.61911 D77 1.79987 0.00150 0.00000 0.19890 0.19750 1.99737 D78 2.15308 -0.00218 0.00000 0.15992 0.16273 2.31581 D79 -0.57482 0.00658 0.00000 0.18507 0.18475 -0.39008 D80 -2.24587 -0.00016 0.00000 0.18781 0.18909 -2.05679 D81 -2.20436 -0.00137 0.00000 0.19363 0.19498 -2.00937 D82 1.35092 0.00739 0.00000 0.21878 0.21700 1.56792 D83 -0.32013 0.00065 0.00000 0.22153 0.22134 -0.09879 Item Value Threshold Converged? Maximum Force 0.032020 0.000450 NO RMS Force 0.004457 0.000300 NO Maximum Displacement 0.720545 0.001800 NO RMS Displacement 0.146909 0.001200 NO Predicted change in Energy=-1.214453D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981741 -0.736478 1.500003 2 6 0 -0.610288 -1.446584 0.169374 3 6 0 -0.809988 1.156437 -0.117176 4 6 0 -0.641406 0.741016 1.378569 5 1 0 -2.110045 -0.781903 1.549097 6 1 0 -0.599791 -1.236301 2.414682 7 1 0 -1.257952 1.367538 2.074144 8 1 0 0.397581 0.965420 1.736893 9 6 0 -1.785437 -1.009645 -0.683190 10 6 0 -1.910132 0.327123 -0.748524 11 1 0 -1.042247 2.232725 -0.281696 12 1 0 -0.472461 -2.546160 0.267690 13 1 0 -2.450992 -1.751372 -1.128868 14 1 0 -2.716982 0.852770 -1.269852 15 6 0 1.333864 0.992044 -1.903093 16 8 0 1.888702 -0.218055 -2.357726 17 6 0 1.055774 -1.270485 -1.849366 18 6 0 0.634255 -0.838529 -0.462713 19 6 0 0.484577 0.687196 -0.695786 20 1 0 1.525031 -0.908968 0.228041 21 1 0 1.283889 1.129222 0.026835 22 8 0 1.719095 2.014101 -2.440118 23 8 0 0.620619 -2.000746 -2.718638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553319 0.000000 3 C 2.495575 2.626349 0.000000 4 C 1.521040 2.499743 1.561489 0.000000 5 H 1.130285 2.143526 2.867712 2.122560 0.000000 6 H 1.110111 2.255158 3.489940 2.232721 1.799050 7 H 2.198367 3.459321 2.246579 1.120930 2.371041 8 H 2.203429 3.048061 2.220874 1.121716 3.062122 9 C 2.342409 1.516165 2.442086 2.936745 2.267232 10 C 2.655001 2.382891 1.515480 2.511075 2.559094 11 H 3.463276 3.731939 1.113287 2.267675 3.685102 12 H 2.247868 1.112533 3.737816 3.473920 2.726956 13 H 3.177998 2.272998 3.488806 3.971629 2.868381 14 H 3.634401 3.434613 2.248889 3.366696 3.314665 15 C 4.464401 3.744564 2.795108 3.838491 5.188932 16 O 4.836350 3.760382 3.767256 4.613151 5.618822 17 C 3.956628 2.623373 3.517315 4.164867 4.670189 18 C 2.544427 1.522548 2.486991 2.740911 3.403199 19 C 2.999738 2.549559 1.493611 2.360865 3.732266 20 H 2.816300 2.202740 3.136461 2.956283 3.869769 21 H 3.283921 3.200469 2.098999 2.384250 4.181921 22 O 5.512236 4.920550 3.539478 4.666377 6.196271 23 O 4.686455 3.187921 4.333826 5.088916 5.211109 6 7 8 9 10 6 H 0.000000 7 H 2.707235 0.000000 8 H 2.510323 1.736728 0.000000 9 C 3.324747 3.678604 3.810938 0.000000 10 C 3.763929 3.078190 3.451124 1.344160 0.000000 11 H 4.415921 2.518939 2.784577 3.350595 2.145337 12 H 2.518237 4.381473 3.904705 2.233598 3.369770 13 H 4.031004 4.627119 4.869077 1.091674 2.181131 14 H 4.735241 3.684571 4.330555 2.163455 1.095032 15 C 5.229505 4.762029 3.758568 3.901918 3.506945 16 O 5.477710 5.661891 4.515525 4.114606 4.161478 17 C 4.574295 5.263689 4.277119 3.082286 3.544123 18 C 3.156025 3.857826 2.854560 2.435734 2.813244 19 C 3.814539 3.342422 2.450083 2.834147 2.422203 20 H 3.066499 4.041729 2.657274 3.435066 3.779147 21 H 3.853020 3.272495 1.933047 3.807840 3.383240 22 O 6.285811 5.446045 4.504836 4.950917 4.344960 23 O 5.331486 6.151839 5.357205 3.303700 3.962957 11 12 13 14 15 11 H 0.000000 12 H 4.843989 0.000000 13 H 4.309906 2.548853 0.000000 14 H 2.384422 4.353693 2.621485 0.000000 15 C 3.132751 4.527030 4.738237 4.102408 0.000000 16 O 4.348182 4.229418 4.763833 4.852058 1.406725 17 C 4.373987 2.905990 3.612171 4.367807 2.280188 18 C 3.503716 2.162016 3.285696 3.839630 2.432107 19 C 2.211633 3.506964 3.840799 3.256831 1.507253 20 H 4.089130 2.583011 4.284812 4.831365 2.862189 21 H 2.593032 4.080589 4.856213 4.214830 1.935443 22 O 3.511637 5.738564 5.769557 4.732546 1.217127 23 O 5.160047 3.226523 3.467614 4.623972 3.182864 16 17 18 19 20 16 O 0.000000 17 C 1.435203 0.000000 18 C 2.355780 1.512307 0.000000 19 C 2.356500 2.342974 1.550666 0.000000 20 H 2.701076 2.160212 1.129418 2.117485 0.000000 21 H 2.804833 3.054630 2.129255 1.164675 2.062245 22 O 2.240106 3.402571 3.636551 2.515433 3.962457 23 O 2.217269 1.215843 2.537742 3.366819 3.269994 21 22 23 21 H 0.000000 22 O 2.656740 0.000000 23 O 4.215952 4.171717 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.474924 -0.182910 -0.790001 2 6 0 1.313018 -1.137935 -0.401798 3 6 0 0.954387 1.291136 0.530245 4 6 0 2.004033 1.253987 -0.625224 5 1 0 3.257723 -0.336305 0.010773 6 1 0 2.959641 -0.413407 -1.761734 7 1 0 2.861857 1.954848 -0.453709 8 1 0 1.565026 1.665240 -1.572003 9 6 0 1.402492 -1.038807 1.108475 10 6 0 1.293936 0.225212 1.552591 11 1 0 0.870092 2.268805 1.056046 12 1 0 1.412416 -2.163569 -0.821233 13 1 0 1.585789 -1.930492 1.711013 14 1 0 1.379240 0.526281 2.601960 15 6 0 -1.769724 0.948128 0.006613 16 8 0 -2.345302 -0.267786 -0.404651 17 6 0 -1.307035 -1.256828 -0.344596 18 6 0 -0.040930 -0.563128 -0.794960 19 6 0 -0.278299 0.842062 -0.183681 20 1 0 -0.103184 -0.375829 -1.906998 21 1 0 -0.311005 1.522443 -1.128392 22 8 0 -2.532009 1.853213 0.291467 23 8 0 -1.592491 -2.210867 0.352971 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3776636 0.8121585 0.6385703 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.1804039431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\endo_am1_optfreq no eigen v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998126 0.058174 0.007282 0.017535 Ang= 7.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.937137045721E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001145984 0.000809397 -0.003293205 2 6 -0.007081016 0.007832956 -0.006800794 3 6 -0.026396773 -0.010355439 -0.004679829 4 6 -0.008381803 0.008181840 0.006758367 5 1 0.000571815 -0.004313911 0.009161197 6 1 0.007694683 0.001763840 -0.001944124 7 1 -0.007303662 -0.002411213 -0.006272774 8 1 0.001778028 -0.003797648 -0.001516519 9 6 0.003597230 -0.001393358 -0.004488476 10 6 -0.001475493 0.005225852 -0.005895593 11 1 0.005680138 0.002841330 0.004739973 12 1 -0.004355910 -0.000725641 0.001667549 13 1 -0.000173821 0.000034765 -0.000026502 14 1 -0.000113815 0.000074244 0.000114825 15 6 -0.014698678 -0.015238312 -0.010073223 16 8 -0.009226602 0.002190493 -0.004954475 17 6 -0.012161361 0.023079687 -0.008046125 18 6 0.010029136 -0.005381329 0.001852714 19 6 0.058292477 0.015809224 0.028144593 20 1 -0.002930039 -0.012349334 0.000368259 21 1 -0.004307171 0.003702565 -0.000063428 22 8 -0.000066453 0.001190519 -0.001194359 23 8 0.009883106 -0.016770528 0.006441948 ------------------------------------------------------------------- Cartesian Forces: Max 0.058292477 RMS 0.010934885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017421569 RMS 0.003386203 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00419 0.00536 0.00918 0.01073 0.01149 Eigenvalues --- 0.01497 0.01651 0.01988 0.02220 0.02750 Eigenvalues --- 0.03072 0.03216 0.03376 0.03718 0.04130 Eigenvalues --- 0.04202 0.04305 0.04469 0.04625 0.05202 Eigenvalues --- 0.05661 0.06223 0.06350 0.06999 0.07261 Eigenvalues --- 0.08296 0.08655 0.09230 0.09730 0.10247 Eigenvalues --- 0.10621 0.11048 0.13492 0.13954 0.16551 Eigenvalues --- 0.18266 0.20022 0.21827 0.24629 0.25738 Eigenvalues --- 0.26984 0.28328 0.29897 0.30877 0.31156 Eigenvalues --- 0.31661 0.32034 0.32918 0.33436 0.33828 Eigenvalues --- 0.34841 0.36320 0.36967 0.37469 0.38583 Eigenvalues --- 0.39410 0.40954 0.42178 0.52016 0.58045 Eigenvalues --- 0.71078 1.18145 1.19254 Eigenvectors required to have negative eigenvalues: D64 D72 D61 D52 D74 1 -0.24431 0.22921 -0.22558 0.21059 0.20920 D49 D46 D73 D15 D69 1 0.19544 0.18593 0.17116 0.16960 0.16372 RFO step: Lambda0=3.313117858D-02 Lambda=-1.25118435D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09239411 RMS(Int)= 0.01723166 Iteration 2 RMS(Cart)= 0.01558662 RMS(Int)= 0.00122107 Iteration 3 RMS(Cart)= 0.00045102 RMS(Int)= 0.00113114 Iteration 4 RMS(Cart)= 0.00000046 RMS(Int)= 0.00113114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93535 0.00355 0.00000 0.00291 0.00243 2.93777 R2 2.87435 0.00030 0.00000 -0.00134 -0.00195 2.87240 R3 2.13593 0.00000 0.00000 0.00430 0.00430 2.14023 R4 2.09781 0.00025 0.00000 0.00018 0.00018 2.09798 R5 2.86514 0.00141 0.00000 -0.00192 -0.00088 2.86426 R6 2.10238 0.00032 0.00000 -0.00119 -0.00119 2.10120 R7 2.87720 0.00254 0.00000 0.00266 0.00250 2.87970 R8 2.95079 -0.00136 0.00000 0.01810 0.01794 2.96872 R9 2.86384 0.00037 0.00000 0.01482 0.01438 2.87822 R10 2.10381 0.00086 0.00000 -0.00159 -0.00159 2.10222 R11 2.82252 0.01742 0.00000 -0.02214 -0.02183 2.80069 R12 2.11825 -0.00122 0.00000 -0.00241 -0.00241 2.11584 R13 2.11974 0.00040 0.00000 0.01239 0.01239 2.13212 R14 2.54009 0.00207 0.00000 0.00297 0.00357 2.54367 R15 2.06296 0.00009 0.00000 -0.00074 -0.00074 2.06223 R16 2.06931 0.00006 0.00000 0.00043 0.00043 2.06974 R17 2.65832 -0.00056 0.00000 0.01387 0.01269 2.67102 R18 2.84830 -0.00187 0.00000 -0.00837 -0.00820 2.84010 R19 2.30004 0.00151 0.00000 -0.00044 -0.00044 2.29960 R20 2.71214 -0.00080 0.00000 0.01299 0.01173 2.72387 R21 2.85785 -0.00137 0.00000 -0.00979 -0.00908 2.84876 R22 2.29761 0.00193 0.00000 -0.00047 -0.00047 2.29714 R23 2.93033 -0.00105 0.00000 -0.01281 -0.01142 2.91891 R24 2.13429 -0.00132 0.00000 0.00602 0.00602 2.14031 R25 2.20092 -0.00159 0.00000 0.01783 0.01783 2.21875 A1 1.89882 0.00040 0.00000 -0.03155 -0.03517 1.86364 A2 1.83128 0.00191 0.00000 0.01409 0.01421 1.84549 A3 2.00173 -0.00063 0.00000 0.02844 0.03039 2.03212 A4 1.83990 -0.00103 0.00000 0.00713 0.00793 1.84782 A5 2.01103 0.00049 0.00000 0.01582 0.01751 2.02854 A6 1.86458 -0.00108 0.00000 -0.03537 -0.03590 1.82868 A7 1.73615 0.00161 0.00000 -0.00747 -0.00817 1.72799 A8 1.98860 -0.00049 0.00000 0.00211 0.00297 1.99157 A9 1.94823 0.00095 0.00000 0.00086 0.00036 1.94859 A10 2.01589 -0.00044 0.00000 0.00747 0.00755 2.02344 A11 1.85982 -0.00006 0.00000 -0.01487 -0.01451 1.84531 A12 1.90725 -0.00127 0.00000 0.00939 0.00911 1.91636 A13 1.90906 0.00182 0.00000 0.03072 0.02890 1.93796 A14 2.00565 -0.00045 0.00000 0.00917 0.00992 2.01557 A15 1.76596 -0.00040 0.00000 -0.01544 -0.01536 1.75060 A16 1.89234 0.00037 0.00000 -0.02976 -0.02898 1.86336 A17 1.87118 -0.00182 0.00000 -0.03434 -0.03328 1.83790 A18 2.01230 0.00042 0.00000 0.03958 0.03866 2.05096 A19 1.88677 0.00119 0.00000 -0.01439 -0.01802 1.86875 A20 1.95015 0.00019 0.00000 0.04881 0.04865 1.99880 A21 1.96744 -0.00072 0.00000 0.04312 0.04366 2.01110 A22 1.93133 -0.00030 0.00000 -0.01652 -0.01486 1.91646 A23 1.77157 0.00298 0.00000 -0.01545 -0.01607 1.75550 A24 1.96691 0.00084 0.00000 -0.01266 -0.01327 1.95364 A25 2.10168 -0.00019 0.00000 0.01250 0.01172 2.11340 A26 2.21343 -0.00067 0.00000 0.00334 0.00257 2.21600 A27 2.04500 -0.00087 0.00000 0.00887 0.00741 2.05240 A28 2.06070 0.00047 0.00000 -0.00890 -0.00890 2.05180 A29 2.17594 0.00046 0.00000 -0.00291 -0.00278 2.17316 A30 1.88297 -0.00046 0.00000 -0.02134 -0.02587 1.85710 A31 2.04308 0.00033 0.00000 0.01519 0.01494 2.05802 A32 2.34844 0.00032 0.00000 0.01923 0.01908 2.36752 A33 1.86233 0.00082 0.00000 -0.02662 -0.03167 1.83066 A34 1.85156 0.00068 0.00000 -0.03047 -0.03269 1.81887 A35 1.97676 0.00112 0.00000 0.01360 0.01489 1.99165 A36 2.38524 -0.00064 0.00000 0.01545 0.01620 2.40145 A37 2.08796 -0.00245 0.00000 0.05420 0.05260 2.14056 A38 1.95675 0.00009 0.00000 0.02493 0.02383 1.98058 A39 1.94537 0.00002 0.00000 -0.04357 -0.04246 1.90291 A40 1.74175 0.00085 0.00000 0.00577 0.00403 1.74577 A41 1.89984 0.00076 0.00000 -0.04308 -0.04226 1.85758 A42 1.80228 0.00134 0.00000 0.00125 0.00118 1.80346 A43 2.39666 -0.00506 0.00000 0.06714 0.06776 2.46442 A44 1.91192 -0.00120 0.00000 -0.02152 -0.02416 1.88776 A45 1.80827 0.00063 0.00000 -0.02738 -0.02618 1.78209 A46 1.83901 0.00112 0.00000 0.00802 0.00420 1.84321 A47 1.60431 0.00578 0.00000 -0.05314 -0.05102 1.55329 A48 1.78638 0.00311 0.00000 -0.00893 -0.00922 1.77716 A49 3.81810 0.00089 0.00000 -0.03090 -0.03289 3.78521 A50 4.13469 0.00369 0.00000 0.07724 0.07728 4.21197 D1 -1.35007 0.00404 0.00000 -0.09534 -0.09477 -1.44484 D2 2.77796 0.00377 0.00000 -0.10054 -0.10003 2.67793 D3 0.60727 0.00509 0.00000 -0.11554 -0.11499 0.49228 D4 0.61198 0.00395 0.00000 -0.09399 -0.09433 0.51765 D5 -1.54317 0.00368 0.00000 -0.09920 -0.09959 -1.64276 D6 2.56933 0.00500 0.00000 -0.11419 -0.11456 2.45477 D7 2.65222 0.00353 0.00000 -0.11293 -0.11262 2.53959 D8 0.49706 0.00326 0.00000 -0.11814 -0.11788 0.37918 D9 -1.67362 0.00458 0.00000 -0.13313 -0.13285 -1.80647 D10 0.53683 -0.00336 0.00000 0.13909 0.13768 0.67451 D11 2.71157 -0.00329 0.00000 0.21642 0.21550 2.92707 D12 -1.41951 -0.00522 0.00000 0.13332 0.13313 -1.28638 D13 0.75522 -0.00516 0.00000 0.21065 0.21095 0.96618 D14 2.81267 -0.00346 0.00000 0.16348 0.16258 2.97524 D15 -1.29578 -0.00340 0.00000 0.24081 0.24040 -1.05538 D16 0.99079 -0.00113 0.00000 0.00070 -0.00037 0.99042 D17 -2.10243 -0.00056 0.00000 -0.06542 -0.06600 -2.16842 D18 3.12654 -0.00086 0.00000 0.00199 0.00149 3.12803 D19 0.03332 -0.00029 0.00000 -0.06413 -0.06413 -0.03081 D20 -1.03496 -0.00281 0.00000 0.00777 0.00716 -1.02780 D21 2.15501 -0.00224 0.00000 -0.05836 -0.05846 2.09655 D22 -3.00466 0.00063 0.00000 -0.08917 -0.08889 -3.09355 D23 -0.97562 0.00006 0.00000 -0.02072 -0.01928 -0.99490 D24 1.03506 0.00181 0.00000 -0.03120 -0.03043 1.00463 D25 -1.12643 0.00288 0.00000 -0.10506 -0.10550 -1.23194 D26 0.90261 0.00232 0.00000 -0.03662 -0.03590 0.86672 D27 2.91329 0.00406 0.00000 -0.04709 -0.04704 2.86625 D28 1.06291 0.00153 0.00000 -0.09969 -0.10005 0.96286 D29 3.09196 0.00097 0.00000 -0.03124 -0.03044 3.06151 D30 -1.18055 0.00271 0.00000 -0.04172 -0.04159 -1.22214 D31 0.55117 0.00175 0.00000 -0.13313 -0.13334 0.41784 D32 -1.61320 0.00113 0.00000 -0.21427 -0.21444 -1.82764 D33 2.69967 -0.00194 0.00000 -0.21036 -0.21062 2.48905 D34 2.68387 0.00333 0.00000 -0.14197 -0.14180 2.54208 D35 0.51950 0.00270 0.00000 -0.22311 -0.22290 0.29660 D36 -1.45081 -0.00036 0.00000 -0.21921 -0.21908 -1.66989 D37 -1.41947 0.00331 0.00000 -0.09862 -0.09890 -1.51837 D38 2.69934 0.00269 0.00000 -0.17976 -0.18001 2.51934 D39 0.72903 -0.00037 0.00000 -0.17586 -0.17619 0.55284 D40 -0.97251 0.00097 0.00000 0.05588 0.05726 -0.91526 D41 2.22595 -0.00007 0.00000 0.11020 0.11079 2.33674 D42 3.11143 0.00006 0.00000 0.04404 0.04560 -3.12616 D43 0.02670 -0.00098 0.00000 0.09836 0.09913 0.12584 D44 0.92843 0.00046 0.00000 0.03546 0.03589 0.96432 D45 -2.15630 -0.00058 0.00000 0.08979 0.08943 -2.06687 D46 -2.76191 -0.00883 0.00000 0.05611 0.05615 -2.70576 D47 1.02356 0.00140 0.00000 -0.05171 -0.05202 0.97154 D48 -0.87242 -0.00194 0.00000 -0.02109 -0.02202 -0.89443 D49 1.52215 -0.01002 0.00000 0.04109 0.04220 1.56435 D50 -0.97557 0.00020 0.00000 -0.06673 -0.06597 -1.04154 D51 -2.87155 -0.00313 0.00000 -0.03612 -0.03597 -2.90751 D52 -0.58655 -0.00944 0.00000 0.07897 0.07983 -0.50671 D53 -3.08426 0.00079 0.00000 -0.02885 -0.02834 -3.11260 D54 1.30294 -0.00254 0.00000 0.00176 0.00167 1.30461 D55 0.11446 -0.00146 0.00000 0.00710 0.00735 0.12181 D56 -3.08815 -0.00034 0.00000 -0.05137 -0.05046 -3.13861 D57 -3.07925 -0.00205 0.00000 0.07860 0.07795 -3.00130 D58 0.00132 -0.00093 0.00000 0.02013 0.02015 0.02147 D59 0.37754 0.00057 0.00000 0.17265 0.17152 0.54905 D60 -2.88481 0.00189 0.00000 0.26427 0.26231 -2.62250 D61 -2.48630 0.00700 0.00000 -0.24399 -0.24607 -2.73237 D62 0.02833 -0.00341 0.00000 -0.14705 -0.14686 -0.11853 D63 1.83243 0.00162 0.00000 -0.17099 -0.17075 1.66168 D64 0.80641 0.00536 0.00000 -0.35726 -0.35931 0.44710 D65 -2.96215 -0.00504 0.00000 -0.26033 -0.26010 3.06094 D66 -1.15805 -0.00002 0.00000 -0.28426 -0.28399 -1.44203 D67 -0.65184 0.00260 0.00000 -0.12960 -0.12854 -0.78038 D68 2.16558 0.00500 0.00000 -0.12945 -0.12865 2.03692 D69 2.76706 -0.00531 0.00000 0.10323 0.10334 2.87040 D70 0.62858 -0.00470 0.00000 0.03597 0.03531 0.66390 D71 -1.25211 -0.00675 0.00000 0.04474 0.04445 -1.20766 D72 0.06601 -0.00922 0.00000 0.10799 0.10868 0.17468 D73 -2.07248 -0.00861 0.00000 0.04072 0.04066 -2.03182 D74 2.33001 -0.01066 0.00000 0.04949 0.04979 2.37981 D75 0.08679 -0.00207 0.00000 0.07722 0.07668 0.16346 D76 -2.61911 0.00697 0.00000 -0.02252 -0.02051 -2.63962 D77 1.99737 -0.00038 0.00000 0.03480 0.03548 2.03285 D78 2.31581 -0.00442 0.00000 0.15946 0.15811 2.47392 D79 -0.39008 0.00462 0.00000 0.05972 0.06092 -0.32916 D80 -2.05679 -0.00273 0.00000 0.11704 0.11691 -1.93988 D81 -2.00937 -0.00295 0.00000 0.11578 0.11474 -1.89463 D82 1.56792 0.00609 0.00000 0.01604 0.01756 1.58548 D83 -0.09879 -0.00127 0.00000 0.07336 0.07354 -0.02525 Item Value Threshold Converged? Maximum Force 0.017422 0.000450 NO RMS Force 0.003386 0.000300 NO Maximum Displacement 0.550471 0.001800 NO RMS Displacement 0.100893 0.001200 NO Predicted change in Energy= 2.182664D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.034679 -0.739412 1.500784 2 6 0 -0.643029 -1.444879 0.171982 3 6 0 -0.830679 1.158820 -0.091545 4 6 0 -0.564491 0.701614 1.387673 5 1 0 -2.166425 -0.696622 1.503909 6 1 0 -0.768803 -1.270039 2.439026 7 1 0 -0.966655 1.385068 2.178106 8 1 0 0.540213 0.753879 1.611033 9 6 0 -1.817582 -1.011007 -0.682141 10 6 0 -1.936958 0.328897 -0.729647 11 1 0 -1.116630 2.226370 -0.218448 12 1 0 -0.490676 -2.542099 0.268057 13 1 0 -2.446950 -1.744317 -1.189145 14 1 0 -2.715299 0.863286 -1.284814 15 6 0 1.302788 0.996518 -1.921603 16 8 0 2.027983 -0.188415 -2.182068 17 6 0 1.144915 -1.257299 -1.787929 18 6 0 0.586897 -0.806530 -0.462040 19 6 0 0.422496 0.704122 -0.739085 20 1 0 1.444892 -0.844760 0.276319 21 1 0 1.243478 1.167773 -0.039403 22 8 0 1.527743 1.967307 -2.620026 23 8 0 0.811376 -1.987910 -2.700413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554603 0.000000 3 C 2.486043 2.623721 0.000000 4 C 1.520009 2.468098 1.570980 0.000000 5 H 1.132558 2.157465 2.787894 2.129499 0.000000 6 H 1.110204 2.277252 3.508130 2.243770 1.776681 7 H 2.230876 3.483944 2.284949 1.119656 2.495480 8 H 2.173099 2.881921 2.223082 1.128270 3.072673 9 C 2.334922 1.515700 2.455796 2.964362 2.235922 10 C 2.632530 2.373493 1.523089 2.550613 2.468424 11 H 3.429043 3.722204 1.112446 2.282403 3.551403 12 H 2.250608 1.111905 3.733861 3.432297 2.782311 13 H 3.200009 2.279574 3.499323 4.020724 2.903257 14 H 3.626663 3.426979 2.250117 3.434284 3.242153 15 C 4.493321 3.758952 2.815517 3.811168 5.161036 16 O 4.821504 3.775521 3.789101 4.500681 5.606939 17 C 3.979255 2.659545 3.552228 4.104127 4.702715 18 C 2.546899 1.523874 2.451406 2.649837 3.384940 19 C 3.037131 2.565851 1.482062 2.344622 3.700759 20 H 2.767434 2.174959 3.054159 2.768394 3.817137 21 H 3.346570 3.229481 2.074832 2.350022 4.181533 22 O 5.556385 4.914324 3.550919 4.694793 6.144122 23 O 4.755704 3.265092 4.405048 5.083208 5.311407 6 7 8 9 10 6 H 0.000000 7 H 2.675223 0.000000 8 H 2.548596 1.729342 0.000000 9 C 3.302835 3.827044 3.732649 0.000000 10 C 3.736532 3.242223 3.434497 1.346050 0.000000 11 H 4.405455 2.544357 2.874084 3.344691 2.129476 12 H 2.531521 4.392890 3.705373 2.237811 3.365971 13 H 4.025511 4.829358 4.796366 1.091283 2.183906 14 H 4.712421 3.914311 4.358471 2.163813 1.095262 15 C 5.333278 4.702016 3.622141 3.911921 3.516024 16 O 5.508760 5.518589 4.181985 4.208896 4.254162 17 C 4.640003 5.212510 3.995428 3.171720 3.624075 18 C 3.235575 3.766563 2.595128 2.423174 2.780405 19 C 3.926436 3.302034 2.353591 2.821853 2.389121 20 H 3.123878 3.795324 2.270584 3.404412 3.718380 21 H 4.016817 3.138352 1.841149 3.811861 3.360851 22 O 6.430284 5.439035 4.511040 4.880261 4.273414 23 O 5.424586 6.191795 5.116591 3.455311 4.099372 11 12 13 14 15 11 H 0.000000 12 H 4.833922 0.000000 13 H 4.298646 2.566496 0.000000 14 H 2.356031 4.353965 2.623120 0.000000 15 C 3.204193 4.531328 4.702042 4.070414 0.000000 16 O 4.424430 4.229253 4.840635 4.940634 1.413442 17 C 4.440023 2.924542 3.673856 4.432974 2.263291 18 C 3.487094 2.169425 3.257661 3.790745 2.427716 19 C 2.226479 3.519399 3.798832 3.188873 1.502916 20 H 4.029644 2.574384 4.254788 4.760437 2.870777 21 H 2.592835 4.106698 4.839569 4.161211 1.890905 22 O 3.581536 5.722742 5.623322 4.583128 1.216894 23 O 5.257139 3.288507 3.599994 4.750861 3.123274 16 17 18 19 20 16 O 0.000000 17 C 1.441412 0.000000 18 C 2.327508 1.507501 0.000000 19 C 2.335897 2.338618 1.544620 0.000000 20 H 2.610451 2.126334 1.132604 2.115509 0.000000 21 H 2.654376 2.991327 2.123110 1.174112 2.047081 22 O 2.255923 3.352168 3.638168 2.520942 4.037748 23 O 2.233158 1.215593 2.540938 3.353367 3.251011 21 22 23 21 H 0.000000 22 O 2.716556 0.000000 23 O 4.150425 4.020372 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.504922 -0.262094 -0.741795 2 6 0 1.328041 -1.173291 -0.292956 3 6 0 0.994431 1.326401 0.431026 4 6 0 1.965688 1.158156 -0.792221 5 1 0 3.250101 -0.280402 0.110885 6 1 0 3.081064 -0.599925 -1.628635 7 1 0 2.750969 1.950179 -0.890513 8 1 0 1.397411 1.309171 -1.755159 9 6 0 1.424110 -0.964230 1.205180 10 6 0 1.333073 0.336796 1.538186 11 1 0 0.981595 2.336664 0.896579 12 1 0 1.409103 -2.225437 -0.643315 13 1 0 1.535799 -1.809665 1.886109 14 1 0 1.380022 0.719759 2.563239 15 6 0 -1.759990 0.952105 -0.016415 16 8 0 -2.313700 -0.219597 -0.580628 17 6 0 -1.330052 -1.245931 -0.342415 18 6 0 -0.019944 -0.594366 -0.705235 19 6 0 -0.269258 0.830589 -0.163756 20 1 0 -0.032913 -0.452729 -1.828873 21 1 0 -0.336955 1.456197 -1.155004 22 8 0 -2.525827 1.791864 0.418479 23 8 0 -1.715763 -2.145845 0.378036 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3977122 0.7966855 0.6414923 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.3259518237 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\endo_am1_optfreq no eigen v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999754 0.021666 -0.000486 0.004637 Ang= 2.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.671864316053E-01 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9986 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 -0.000984743 0.004300064 -0.000827345 2 6 -0.011333089 0.004817401 -0.008755908 3 6 -0.040345333 -0.009431992 -0.002303373 4 6 -0.004520857 0.006236472 0.007996632 5 1 0.000579425 -0.003744732 0.008543676 6 1 0.011157889 0.000907669 -0.002873569 7 1 -0.011892770 -0.002781742 -0.008102711 8 1 -0.001474712 -0.001360248 0.001918814 9 6 0.005503897 0.001637852 -0.008777487 10 6 -0.002316622 0.004831455 -0.005792346 11 1 0.008453166 0.003765800 0.005337280 12 1 -0.003882120 -0.000531169 0.001227500 13 1 -0.001416517 -0.000049133 0.002027446 14 1 -0.000941105 0.000026344 0.001480035 15 6 -0.019465263 -0.014495120 -0.017924228 16 8 -0.010265018 0.002089293 -0.014260604 17 6 -0.011760185 0.020792808 -0.010277444 18 6 0.016118020 -0.016469470 0.010205947 19 6 0.068529513 0.020464568 0.028536011 20 1 -0.001355880 -0.011149368 0.001440521 21 1 -0.002960731 0.004483169 -0.001056243 22 8 0.003985237 0.000309657 0.003340721 23 8 0.010587797 -0.014649579 0.008896675 ------------------------------------------------------------------- Cartesian Forces: Max 0.068529513 RMS 0.013135375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029693588 RMS 0.004344734 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00222 0.00633 0.00671 0.00899 0.01105 Eigenvalues --- 0.01477 0.01702 0.01954 0.02190 0.02748 Eigenvalues --- 0.03180 0.03226 0.03350 0.03703 0.04054 Eigenvalues --- 0.04233 0.04280 0.04463 0.04616 0.05202 Eigenvalues --- 0.05713 0.06095 0.06448 0.07024 0.07264 Eigenvalues --- 0.08570 0.08771 0.09225 0.09674 0.10231 Eigenvalues --- 0.10544 0.11238 0.13514 0.13846 0.16685 Eigenvalues --- 0.18103 0.19955 0.21807 0.24539 0.25911 Eigenvalues --- 0.27108 0.27638 0.29573 0.30823 0.31032 Eigenvalues --- 0.31639 0.32041 0.32924 0.33389 0.33750 Eigenvalues --- 0.34928 0.36291 0.36881 0.37502 0.38523 Eigenvalues --- 0.39320 0.40607 0.42107 0.52071 0.58182 Eigenvalues --- 0.70920 1.18083 1.19269 Eigenvectors required to have negative eigenvalues: D74 D73 D72 D68 D71 1 -0.41211 -0.38624 -0.31967 0.30478 -0.18272 D70 D28 D25 D67 D22 1 -0.15685 -0.15454 -0.15257 0.14974 -0.13411 RFO step: Lambda0=1.380267228D-02 Lambda=-3.84357760D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.643 Iteration 1 RMS(Cart)= 0.09323100 RMS(Int)= 0.00727941 Iteration 2 RMS(Cart)= 0.00832841 RMS(Int)= 0.00134329 Iteration 3 RMS(Cart)= 0.00009525 RMS(Int)= 0.00133911 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00133911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93777 0.00728 0.00000 0.00951 0.00850 2.94627 R2 2.87240 -0.00130 0.00000 -0.01708 -0.01897 2.85343 R3 2.14023 -0.00070 0.00000 -0.01029 -0.01029 2.12994 R4 2.09798 -0.00019 0.00000 0.00243 0.00243 2.10041 R5 2.86426 0.00254 0.00000 0.00018 0.00040 2.86466 R6 2.10120 0.00010 0.00000 0.00151 0.00151 2.10271 R7 2.87970 0.00571 0.00000 0.00280 0.00315 2.88285 R8 2.96872 -0.00009 0.00000 -0.05330 -0.05353 2.91519 R9 2.87822 0.00074 0.00000 -0.01107 -0.01108 2.86714 R10 2.10222 0.00083 0.00000 -0.00264 -0.00264 2.09958 R11 2.80069 0.02969 0.00000 0.11696 0.11778 2.91847 R12 2.11584 -0.00315 0.00000 -0.01730 -0.01730 2.09854 R13 2.13212 -0.00113 0.00000 -0.00522 -0.00522 2.12690 R14 2.54367 0.00124 0.00000 -0.00200 -0.00183 2.54184 R15 2.06223 -0.00009 0.00000 -0.00008 -0.00008 2.06215 R16 2.06974 -0.00007 0.00000 0.00152 0.00152 2.07126 R17 2.67102 0.00108 0.00000 -0.00915 -0.01108 2.65994 R18 2.84010 0.00165 0.00000 -0.00322 -0.00244 2.83766 R19 2.29960 -0.00093 0.00000 -0.00094 -0.00094 2.29865 R20 2.72387 0.00222 0.00000 0.01806 0.01573 2.73960 R21 2.84876 0.00209 0.00000 0.02052 0.02118 2.86995 R22 2.29714 -0.00078 0.00000 -0.00195 -0.00195 2.29519 R23 2.91891 0.00411 0.00000 0.03426 0.03830 2.95721 R24 2.14031 0.00029 0.00000 -0.01200 -0.01200 2.12831 R25 2.21875 -0.00093 0.00000 -0.02882 -0.02882 2.18993 A1 1.86364 0.00314 0.00000 0.02360 0.02175 1.88539 A2 1.84549 0.00069 0.00000 0.00449 0.00414 1.84963 A3 2.03212 -0.00218 0.00000 -0.04270 -0.04288 1.98924 A4 1.84782 -0.00250 0.00000 0.02541 0.02547 1.87330 A5 2.02854 0.00007 0.00000 -0.04482 -0.04508 1.98346 A6 1.82868 0.00057 0.00000 0.04546 0.04605 1.87474 A7 1.72799 -0.00068 0.00000 0.03073 0.03057 1.75856 A8 1.99157 0.00048 0.00000 -0.04797 -0.04862 1.94294 A9 1.94859 0.00262 0.00000 0.02962 0.03183 1.98041 A10 2.02344 0.00045 0.00000 -0.00092 -0.00009 2.02335 A11 1.84531 0.00059 0.00000 -0.01932 -0.02082 1.82449 A12 1.91636 -0.00299 0.00000 0.01176 0.01137 1.92773 A13 1.93796 0.00046 0.00000 0.02932 0.02944 1.96740 A14 2.01557 -0.00149 0.00000 -0.01633 -0.01697 1.99860 A15 1.75060 0.00230 0.00000 0.01699 0.01760 1.76820 A16 1.86336 0.00133 0.00000 -0.00487 -0.00452 1.85884 A17 1.83790 -0.00360 0.00000 -0.03720 -0.03647 1.80144 A18 2.05096 0.00074 0.00000 0.01279 0.01188 2.06284 A19 1.86875 0.00095 0.00000 0.01102 0.01092 1.87966 A20 1.99880 0.00073 0.00000 0.03060 0.03048 2.02928 A21 2.01110 -0.00147 0.00000 -0.01090 -0.01142 1.99968 A22 1.91646 0.00259 0.00000 0.05179 0.05158 1.96804 A23 1.75550 0.00159 0.00000 0.04097 0.04002 1.79551 A24 1.95364 0.00175 0.00000 0.00017 -0.00059 1.95305 A25 2.11340 -0.00095 0.00000 -0.00306 -0.00290 2.11051 A26 2.21600 -0.00077 0.00000 0.00238 0.00257 2.21856 A27 2.05240 0.00018 0.00000 0.00168 0.00064 2.05304 A28 2.05180 0.00025 0.00000 -0.00071 -0.00082 2.05098 A29 2.17316 -0.00022 0.00000 -0.00619 -0.00613 2.16704 A30 1.85710 -0.00031 0.00000 -0.00992 -0.00857 1.84853 A31 2.05802 -0.00057 0.00000 0.00777 0.00667 2.06470 A32 2.36752 0.00091 0.00000 0.00351 0.00242 2.36993 A33 1.83066 0.00170 0.00000 -0.01878 -0.01996 1.81070 A34 1.81887 0.00223 0.00000 -0.01109 -0.01228 1.80659 A35 1.99165 -0.00117 0.00000 -0.03121 -0.03553 1.95612 A36 2.40145 -0.00037 0.00000 -0.01071 -0.01503 2.38642 A37 2.14056 -0.00117 0.00000 -0.03803 -0.04486 2.09570 A38 1.98058 -0.00101 0.00000 -0.02508 -0.02652 1.95406 A39 1.90291 0.00088 0.00000 0.05419 0.05575 1.95866 A40 1.74577 -0.00052 0.00000 -0.04490 -0.04550 1.70028 A41 1.85758 0.00090 0.00000 0.04638 0.04785 1.90544 A42 1.80346 0.00130 0.00000 0.01118 0.01127 1.81473 A43 2.46442 -0.00351 0.00000 -0.06228 -0.06491 2.39951 A44 1.88776 -0.00215 0.00000 -0.00016 -0.00246 1.88530 A45 1.78209 0.00154 0.00000 -0.00741 -0.00508 1.77701 A46 1.84321 0.00164 0.00000 0.01201 0.00861 1.85182 A47 1.55329 0.00473 0.00000 0.08268 0.08382 1.63711 A48 1.77716 0.00250 0.00000 0.03606 0.03556 1.81272 A49 3.78521 0.00354 0.00000 0.06282 0.06250 3.84771 A50 4.21197 0.00349 0.00000 0.12131 0.12136 4.33333 D1 -1.44484 0.00522 0.00000 0.06177 0.06184 -1.38300 D2 2.67793 0.00489 0.00000 0.06658 0.06674 2.74468 D3 0.49228 0.00639 0.00000 0.06455 0.06486 0.55714 D4 0.51765 0.00406 0.00000 0.10259 0.10252 0.62017 D5 -1.64276 0.00372 0.00000 0.10740 0.10742 -1.53534 D6 2.45477 0.00523 0.00000 0.10537 0.10554 2.56031 D7 2.53959 0.00404 0.00000 0.13870 0.13842 2.67801 D8 0.37918 0.00370 0.00000 0.14350 0.14333 0.52251 D9 -1.80647 0.00521 0.00000 0.14147 0.14144 -1.66503 D10 0.67451 -0.00452 0.00000 -0.06062 -0.06100 0.61351 D11 2.92707 -0.00514 0.00000 -0.04256 -0.04269 2.88438 D12 -1.28638 -0.00555 0.00000 -0.08713 -0.08762 -1.37400 D13 0.96618 -0.00617 0.00000 -0.06907 -0.06931 0.89686 D14 2.97524 -0.00459 0.00000 -0.13628 -0.13623 2.83901 D15 -1.05538 -0.00521 0.00000 -0.11822 -0.11792 -1.17331 D16 0.99042 -0.00194 0.00000 -0.01425 -0.01407 0.97635 D17 -2.16842 0.00003 0.00000 -0.04366 -0.04303 -2.21145 D18 3.12803 -0.00160 0.00000 -0.05232 -0.05275 3.07529 D19 -0.03081 0.00038 0.00000 -0.08174 -0.08171 -0.11251 D20 -1.02780 -0.00470 0.00000 -0.05230 -0.05374 -1.08153 D21 2.09655 -0.00272 0.00000 -0.08172 -0.08270 2.01385 D22 -3.09355 0.00358 0.00000 0.16103 0.15965 -2.93390 D23 -0.99490 0.00078 0.00000 0.03648 0.03717 -0.95773 D24 1.00463 0.00237 0.00000 0.07021 0.07077 1.07541 D25 -1.23194 0.00417 0.00000 0.19904 0.19752 -1.03442 D26 0.86672 0.00137 0.00000 0.07449 0.07504 0.94175 D27 2.86625 0.00296 0.00000 0.10822 0.10864 2.97489 D28 0.96286 0.00329 0.00000 0.19256 0.19077 1.15363 D29 3.06151 0.00049 0.00000 0.06801 0.06829 3.12981 D30 -1.22214 0.00208 0.00000 0.10174 0.10189 -1.12025 D31 0.41784 0.00345 0.00000 0.02815 0.02852 0.44635 D32 -1.82764 0.00280 0.00000 -0.01404 -0.01330 -1.84094 D33 2.48905 -0.00004 0.00000 -0.09316 -0.09285 2.39620 D34 2.54208 0.00449 0.00000 0.03284 0.03302 2.57510 D35 0.29660 0.00384 0.00000 -0.00935 -0.00879 0.28781 D36 -1.66989 0.00100 0.00000 -0.08847 -0.08834 -1.75824 D37 -1.51837 0.00624 0.00000 0.05178 0.05072 -1.46765 D38 2.51934 0.00559 0.00000 0.00959 0.00890 2.52824 D39 0.55284 0.00275 0.00000 -0.06953 -0.07065 0.48220 D40 -0.91526 -0.00034 0.00000 0.01976 0.02038 -0.89488 D41 2.33674 -0.00234 0.00000 0.06956 0.06961 2.40635 D42 -3.12616 0.00029 0.00000 0.02434 0.02546 -3.10070 D43 0.12584 -0.00170 0.00000 0.07414 0.07469 0.20053 D44 0.96432 0.00072 0.00000 0.03300 0.03391 0.99823 D45 -2.06687 -0.00128 0.00000 0.08280 0.08313 -1.98373 D46 -2.70576 -0.01067 0.00000 -0.09354 -0.09064 -2.79640 D47 0.97154 0.00017 0.00000 0.03941 0.03963 1.01117 D48 -0.89443 -0.00251 0.00000 0.00277 0.00334 -0.89109 D49 1.56435 -0.01087 0.00000 -0.11974 -0.11694 1.44741 D50 -1.04154 -0.00004 0.00000 0.01320 0.01333 -1.02822 D51 -2.90751 -0.00272 0.00000 -0.02343 -0.02296 -2.93047 D52 -0.50671 -0.01034 0.00000 -0.09352 -0.09124 -0.59795 D53 -3.11260 0.00050 0.00000 0.03943 0.03903 -3.07357 D54 1.30461 -0.00218 0.00000 0.00279 0.00275 1.30736 D55 0.12181 -0.00209 0.00000 -0.03184 -0.03200 0.08981 D56 -3.13861 0.00009 0.00000 -0.08501 -0.08439 3.06018 D57 -3.00130 -0.00421 0.00000 -0.00024 -0.00077 -3.00207 D58 0.02147 -0.00203 0.00000 -0.05341 -0.05316 -0.03170 D59 0.54905 -0.00223 0.00000 0.03956 0.04021 0.58926 D60 -2.62250 -0.00113 0.00000 0.07718 0.07706 -2.54544 D61 -2.73237 0.00999 0.00000 0.14131 0.13816 -2.59421 D62 -0.11853 -0.00133 0.00000 0.00878 0.00795 -0.11058 D63 1.66168 0.00267 0.00000 0.07006 0.07096 1.73264 D64 0.44710 0.00864 0.00000 0.09374 0.09159 0.53868 D65 3.06094 -0.00268 0.00000 -0.03880 -0.03863 3.02231 D66 -1.44203 0.00131 0.00000 0.02248 0.02438 -1.41765 D67 -0.78038 0.00435 0.00000 -0.08415 -0.08499 -0.86537 D68 2.03692 0.00578 0.00000 -0.20007 -0.19874 1.83818 D69 2.87040 -0.00853 0.00000 -0.02905 -0.02662 2.84378 D70 0.66390 -0.00586 0.00000 0.07337 0.07254 0.73644 D71 -1.20766 -0.00732 0.00000 0.06481 0.06532 -1.14234 D72 0.17468 -0.01052 0.00000 0.13685 0.13825 0.31293 D73 -2.03182 -0.00784 0.00000 0.23927 0.23740 -1.79441 D74 2.37981 -0.00930 0.00000 0.23071 0.23019 2.60999 D75 0.16346 -0.00135 0.00000 -0.06018 -0.06097 0.10250 D76 -2.63962 0.00678 0.00000 0.04712 0.05010 -2.58952 D77 2.03285 0.00067 0.00000 -0.05368 -0.05272 1.98013 D78 2.47392 -0.00386 0.00000 -0.15777 -0.16038 2.31354 D79 -0.32916 0.00427 0.00000 -0.05047 -0.04932 -0.37847 D80 -1.93988 -0.00183 0.00000 -0.15127 -0.15214 -2.09202 D81 -1.89463 -0.00271 0.00000 -0.11955 -0.12121 -2.01584 D82 1.58548 0.00541 0.00000 -0.01225 -0.01014 1.57533 D83 -0.02525 -0.00069 0.00000 -0.11304 -0.11297 -0.13821 Item Value Threshold Converged? Maximum Force 0.029694 0.000450 NO RMS Force 0.004345 0.000300 NO Maximum Displacement 0.603125 0.001800 NO RMS Displacement 0.095613 0.001200 NO Predicted change in Energy=-1.343675D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.036304 -0.709643 1.529717 2 6 0 -0.613207 -1.435886 0.216569 3 6 0 -0.831611 1.157410 -0.066576 4 6 0 -0.643555 0.743221 1.407486 5 1 0 -2.162258 -0.751814 1.558584 6 1 0 -0.661335 -1.196368 2.455947 7 1 0 -1.097992 1.438865 2.144221 8 1 0 0.437834 0.719764 1.718633 9 6 0 -1.740701 -1.025246 -0.709776 10 6 0 -1.866039 0.311839 -0.785562 11 1 0 -1.132945 2.216764 -0.212864 12 1 0 -0.491931 -2.529785 0.380253 13 1 0 -2.315899 -1.772678 -1.258689 14 1 0 -2.567079 0.827520 -1.451876 15 6 0 1.314246 0.974123 -1.915995 16 8 0 1.977507 -0.226873 -2.230601 17 6 0 1.035199 -1.254827 -1.834242 18 6 0 0.641331 -0.850506 -0.424322 19 6 0 0.502192 0.686032 -0.686178 20 1 0 1.540823 -0.931405 0.248591 21 1 0 1.278220 1.161329 0.031338 22 8 0 1.495211 1.938295 -2.635190 23 8 0 0.492215 -1.769765 -2.790887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559101 0.000000 3 C 2.464941 2.617834 0.000000 4 C 1.509969 2.483487 1.542652 0.000000 5 H 1.127114 2.160675 2.838469 2.136450 0.000000 6 H 1.111488 2.252665 3.454329 2.204902 1.804344 7 H 2.235511 3.495004 2.244503 1.110501 2.504937 8 H 2.062032 2.829789 2.233830 1.125507 2.991929 9 C 2.368778 1.515911 2.450334 2.968838 2.323345 10 C 2.663156 2.372424 1.517225 2.547550 2.591163 11 H 3.407313 3.714349 1.111050 2.244184 3.606934 12 H 2.220479 1.112707 3.729671 3.433768 2.709177 13 H 3.246939 2.277932 3.494232 4.029264 3.000466 14 H 3.687281 3.424081 2.244935 3.447172 3.423602 15 C 4.498120 3.751139 2.838776 3.864172 5.209380 16 O 4.843151 3.763263 3.806625 4.587671 5.636590 17 C 3.988053 2.637395 3.525410 4.161635 4.689139 18 C 2.579257 1.525541 2.515803 2.747074 3.435370 19 C 3.037279 2.561562 1.544388 2.387348 3.769038 20 H 2.886528 2.212549 3.176622 2.986456 3.932066 21 H 3.332071 3.218280 2.112106 2.400378 4.222498 22 O 5.546764 4.895207 3.552698 4.727129 6.180737 23 O 4.704025 3.221526 4.212214 5.023088 5.196187 6 7 8 9 10 6 H 0.000000 7 H 2.689293 0.000000 8 H 2.328813 1.748426 0.000000 9 C 3.349048 3.824947 3.699763 0.000000 10 C 3.772715 3.231673 3.427130 1.345083 0.000000 11 H 4.358261 2.482377 2.905002 3.335703 2.119941 12 H 2.472894 4.385098 3.635285 2.238578 3.364836 13 H 4.107096 4.834987 4.760226 1.091243 2.184361 14 H 4.795734 3.932413 4.369581 2.160175 1.096066 15 C 5.265722 4.745548 3.747441 3.845145 3.439580 16 O 5.465084 5.601111 4.343174 4.095775 4.141400 17 C 4.613824 5.256867 4.108378 3.003790 3.459964 18 C 3.180017 3.855369 2.664472 2.405430 2.787192 19 C 3.843198 3.337439 2.405908 2.821275 2.399669 20 H 3.129237 4.021808 2.470621 3.419894 3.771185 21 H 3.898633 3.191815 1.936024 3.800558 3.357874 22 O 6.355823 5.460485 4.643128 4.791755 4.167071 23 O 5.402660 6.097488 5.151357 3.141854 3.730385 11 12 13 14 15 11 H 0.000000 12 H 4.826222 0.000000 13 H 4.290545 2.566359 0.000000 14 H 2.349870 4.351372 2.619436 0.000000 15 C 3.230102 4.562061 4.599447 3.911723 0.000000 16 O 4.440443 4.268265 4.665561 4.729843 1.407580 17 C 4.402461 2.976849 3.439373 4.178370 2.247836 18 C 3.549776 2.179817 3.208080 3.763712 2.450953 19 C 2.289288 3.530869 3.783471 3.166502 1.501626 20 H 4.156073 2.589255 4.225392 4.781241 2.892717 21 H 2.643349 4.108467 4.815626 4.134933 1.956643 22 O 3.585026 5.745030 5.494600 4.374500 1.216396 23 O 5.017944 3.406216 3.198929 4.230618 2.995011 16 17 18 19 20 16 O 0.000000 17 C 1.449736 0.000000 18 C 2.331722 1.518711 0.000000 19 C 2.322755 2.317128 1.564888 0.000000 20 H 2.614087 2.167592 1.126252 2.137441 0.000000 21 H 2.744535 3.062231 2.158873 1.158860 2.120306 22 O 2.254830 3.324028 3.659844 2.520496 4.068594 23 O 2.213714 1.214563 2.543208 3.234322 3.322779 21 22 23 21 H 0.000000 22 O 2.785881 0.000000 23 O 4.144161 3.844471 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.548085 -0.180528 -0.679900 2 6 0 1.349580 -1.133672 -0.386817 3 6 0 0.982928 1.291509 0.528125 4 6 0 2.048028 1.241182 -0.586686 5 1 0 3.280437 -0.334817 0.162858 6 1 0 3.081339 -0.404169 -1.629127 7 1 0 2.824765 2.031975 -0.519320 8 1 0 1.613170 1.403469 -1.612029 9 6 0 1.296078 -1.063904 1.126542 10 6 0 1.169179 0.200903 1.566325 11 1 0 0.942418 2.252724 1.083874 12 1 0 1.520120 -2.143622 -0.821597 13 1 0 1.315053 -1.972366 1.730818 14 1 0 1.037590 0.476201 2.619061 15 6 0 -1.768401 0.927416 -0.068763 16 8 0 -2.294713 -0.235899 -0.661196 17 6 0 -1.285520 -1.243024 -0.398587 18 6 0 0.004723 -0.576876 -0.843560 19 6 0 -0.279023 0.837898 -0.237937 20 1 0 -0.030716 -0.408406 -1.956577 21 1 0 -0.263820 1.541988 -1.158253 22 8 0 -2.542685 1.719214 0.434386 23 8 0 -1.626891 -2.014364 0.475291 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4340890 0.8030850 0.6579908 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.6900851253 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\endo_am1_optfreq no eigen v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999647 -0.022168 0.014427 -0.002472 Ang= -3.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.726710061875E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9985 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 -0.005464718 -0.007540725 -0.004966826 2 6 -0.010487252 0.005002690 -0.004775673 3 6 -0.004662297 -0.018254696 -0.025678198 4 6 0.005549905 -0.003115830 0.004170375 5 1 0.000248179 -0.004386568 0.006661400 6 1 0.005455373 -0.000244441 -0.001451172 7 1 -0.011971879 -0.000958855 -0.003459813 8 1 0.004682332 0.010497202 -0.002260178 9 6 0.004755678 0.000898952 -0.001660766 10 6 -0.002271057 0.003165427 -0.005329032 11 1 0.011151771 0.004712265 0.002819131 12 1 -0.002737906 -0.000874492 -0.001371755 13 1 -0.001643136 -0.000015803 0.001718328 14 1 -0.002646249 0.000274627 0.003176446 15 6 -0.020465378 -0.014510909 -0.012239844 16 8 -0.004782382 0.000551718 -0.014964434 17 6 -0.009341798 0.030265520 -0.000425895 18 6 0.008057275 -0.001316096 0.002189035 19 6 0.028978830 0.029164113 0.050565335 20 1 -0.003000767 -0.011000726 0.000788210 21 1 -0.002381155 0.001471095 -0.001127196 22 8 0.005326660 0.002035305 0.003552057 23 8 0.007649970 -0.025819772 0.004070464 ------------------------------------------------------------------- Cartesian Forces: Max 0.050565335 RMS 0.011586321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013354717 RMS 0.003610438 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00074 0.00479 0.00883 0.01051 0.01164 Eigenvalues --- 0.01479 0.01685 0.02138 0.02313 0.02726 Eigenvalues --- 0.03146 0.03207 0.03354 0.03710 0.04110 Eigenvalues --- 0.04251 0.04360 0.04568 0.04633 0.05199 Eigenvalues --- 0.05706 0.05973 0.06595 0.07156 0.07473 Eigenvalues --- 0.08592 0.08799 0.09234 0.09775 0.10197 Eigenvalues --- 0.10441 0.11162 0.12957 0.13859 0.16385 Eigenvalues --- 0.18294 0.19880 0.21676 0.24504 0.26149 Eigenvalues --- 0.27129 0.27744 0.29515 0.30848 0.31011 Eigenvalues --- 0.31632 0.32034 0.32930 0.33413 0.33737 Eigenvalues --- 0.35145 0.36283 0.36663 0.37220 0.38619 Eigenvalues --- 0.39363 0.40509 0.42129 0.52271 0.58152 Eigenvalues --- 0.70915 1.18060 1.19272 Eigenvectors required to have negative eigenvalues: D64 D61 D78 D81 D74 1 -0.29208 -0.24102 0.22615 0.22467 -0.18922 D66 D80 D83 D15 D75 1 -0.18116 0.17639 0.17492 0.17000 0.16701 RFO step: Lambda0=1.025076618D-02 Lambda=-3.68971981D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12297432 RMS(Int)= 0.04204901 Iteration 2 RMS(Cart)= 0.02650574 RMS(Int)= 0.00966023 Iteration 3 RMS(Cart)= 0.00720057 RMS(Int)= 0.00255668 Iteration 4 RMS(Cart)= 0.00015002 RMS(Int)= 0.00255161 Iteration 5 RMS(Cart)= 0.00000032 RMS(Int)= 0.00255161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94627 -0.00289 0.00000 -0.00057 0.00026 2.94654 R2 2.85343 0.00857 0.00000 0.00951 0.01186 2.86529 R3 2.12994 0.00009 0.00000 0.00914 0.00914 2.13907 R4 2.10041 0.00074 0.00000 -0.00126 -0.00126 2.09915 R5 2.86466 -0.00070 0.00000 -0.00678 -0.00730 2.85736 R6 2.10271 0.00036 0.00000 0.00184 0.00184 2.10455 R7 2.88285 0.00170 0.00000 0.02802 0.02640 2.90926 R8 2.91519 -0.00097 0.00000 -0.03525 -0.03424 2.88095 R9 2.86714 0.00218 0.00000 0.01392 0.01392 2.88106 R10 2.09958 0.00110 0.00000 0.00231 0.00231 2.10189 R11 2.91847 -0.01122 0.00000 0.01245 0.01284 2.93131 R12 2.09854 0.00200 0.00000 -0.00561 -0.00561 2.09293 R13 2.12690 0.00366 0.00000 0.00644 0.00644 2.13334 R14 2.54184 0.00115 0.00000 0.00364 0.00294 2.54478 R15 2.06215 0.00001 0.00000 0.00094 0.00094 2.06309 R16 2.07126 -0.00011 0.00000 -0.00272 -0.00272 2.06855 R17 2.65994 0.00366 0.00000 -0.00292 0.00133 2.66127 R18 2.83766 0.00226 0.00000 -0.01193 -0.01228 2.82538 R19 2.29865 0.00031 0.00000 0.00114 0.00114 2.29979 R20 2.73960 0.00221 0.00000 -0.04307 -0.03968 2.69993 R21 2.86995 -0.00106 0.00000 -0.00950 -0.01143 2.85852 R22 2.29519 0.00432 0.00000 0.00431 0.00431 2.29951 R23 2.95721 0.00032 0.00000 -0.00485 -0.01142 2.94579 R24 2.12831 -0.00114 0.00000 -0.00233 -0.00233 2.12598 R25 2.18993 -0.00169 0.00000 -0.00363 -0.00363 2.18630 A1 1.88539 -0.00205 0.00000 -0.01145 -0.01341 1.87197 A2 1.84963 0.00081 0.00000 0.01524 0.01477 1.86440 A3 1.98924 -0.00013 0.00000 0.03633 0.03636 2.02560 A4 1.87330 0.00127 0.00000 -0.03670 -0.03603 1.83727 A5 1.98346 0.00141 0.00000 0.04247 0.04206 2.02552 A6 1.87474 -0.00121 0.00000 -0.05246 -0.05215 1.82259 A7 1.75856 0.00156 0.00000 -0.00712 -0.00550 1.75305 A8 1.94294 -0.00044 0.00000 0.03964 0.04018 1.98312 A9 1.98041 -0.00167 0.00000 -0.04135 -0.04453 1.93588 A10 2.02335 -0.00048 0.00000 -0.01600 -0.01670 2.00665 A11 1.82449 -0.00008 0.00000 0.05430 0.05388 1.87837 A12 1.92773 0.00103 0.00000 -0.02908 -0.02655 1.90118 A13 1.96740 -0.00065 0.00000 -0.00016 0.00041 1.96781 A14 1.99860 0.00094 0.00000 -0.00102 0.00042 1.99902 A15 1.76820 -0.00282 0.00000 0.00010 -0.00321 1.76499 A16 1.85884 0.00075 0.00000 0.01689 0.01581 1.87465 A17 1.80144 0.00289 0.00000 -0.01299 -0.01273 1.78871 A18 2.06284 -0.00104 0.00000 -0.00509 -0.00311 2.05973 A19 1.87966 0.00150 0.00000 0.00235 0.00231 1.88197 A20 2.02928 -0.00193 0.00000 -0.00329 -0.00308 2.02620 A21 1.99968 -0.00087 0.00000 -0.00176 -0.00140 1.99828 A22 1.96804 -0.00673 0.00000 -0.00266 -0.00271 1.96533 A23 1.79551 0.00264 0.00000 0.01841 0.01816 1.81367 A24 1.95305 0.00120 0.00000 0.00742 0.00694 1.95999 A25 2.11051 -0.00035 0.00000 -0.00035 -0.00088 2.10962 A26 2.21856 -0.00085 0.00000 -0.00451 -0.00502 2.21355 A27 2.05304 -0.00077 0.00000 -0.01061 -0.01106 2.04198 A28 2.05098 0.00042 0.00000 0.00593 0.00570 2.05668 A29 2.16704 0.00044 0.00000 0.01115 0.01082 2.17786 A30 1.84853 0.00194 0.00000 0.00755 -0.00034 1.84819 A31 2.06470 -0.00119 0.00000 -0.01550 -0.01212 2.05257 A32 2.36993 -0.00074 0.00000 0.00759 0.01097 2.38090 A33 1.81070 -0.00071 0.00000 0.02567 0.02354 1.83424 A34 1.80659 0.00181 0.00000 0.07517 0.06125 1.86784 A35 1.95612 0.00077 0.00000 0.04201 0.03979 1.99591 A36 2.38642 0.00058 0.00000 -0.01203 -0.01755 2.36887 A37 2.09570 -0.00426 0.00000 0.00195 0.00809 2.10379 A38 1.95406 -0.00069 0.00000 -0.02754 -0.02892 1.92513 A39 1.95866 0.00121 0.00000 -0.06132 -0.06214 1.89652 A40 1.70028 0.00351 0.00000 0.04149 0.03510 1.73537 A41 1.90544 0.00036 0.00000 0.00770 0.00578 1.91121 A42 1.81473 0.00071 0.00000 0.06104 0.06175 1.87647 A43 2.39951 -0.00686 0.00000 -0.06486 -0.05484 2.34467 A44 1.88530 0.00297 0.00000 0.01646 0.01341 1.89871 A45 1.77701 0.00242 0.00000 0.02312 0.02222 1.79922 A46 1.85182 -0.00163 0.00000 0.02058 0.01288 1.86470 A47 1.63711 0.00511 0.00000 0.01578 0.01553 1.65264 A48 1.81272 0.00144 0.00000 0.00797 0.00855 1.82126 A49 3.84771 -0.00522 0.00000 -0.00031 -0.00040 3.84731 A50 4.33333 -0.00410 0.00000 0.01700 0.01747 4.35081 D1 -1.38300 0.00223 0.00000 -0.01499 -0.01431 -1.39732 D2 2.74468 0.00208 0.00000 -0.01118 -0.01099 2.73369 D3 0.55714 0.00236 0.00000 0.02834 0.02787 0.58501 D4 0.62017 0.00314 0.00000 -0.05505 -0.05474 0.56543 D5 -1.53534 0.00299 0.00000 -0.05124 -0.05142 -1.58676 D6 2.56031 0.00327 0.00000 -0.01171 -0.01256 2.54775 D7 2.67801 0.00211 0.00000 -0.08923 -0.08890 2.58912 D8 0.52251 0.00197 0.00000 -0.08542 -0.08557 0.43693 D9 -1.66503 0.00225 0.00000 -0.04589 -0.04672 -1.71174 D10 0.61351 -0.00228 0.00000 0.03430 0.03315 0.64667 D11 2.88438 -0.00372 0.00000 0.03126 0.03075 2.91513 D12 -1.37400 -0.00286 0.00000 0.04033 0.03953 -1.33447 D13 0.89686 -0.00430 0.00000 0.03729 0.03713 0.93399 D14 2.83901 -0.00305 0.00000 0.10485 0.10445 2.94346 D15 -1.17331 -0.00449 0.00000 0.10181 0.10205 -1.07126 D16 0.97635 0.00139 0.00000 -0.02226 -0.02154 0.95481 D17 -2.21145 0.00146 0.00000 0.03312 0.03250 -2.17895 D18 3.07529 0.00167 0.00000 0.01328 0.01525 3.09053 D19 -0.11251 0.00173 0.00000 0.06866 0.06929 -0.04323 D20 -1.08153 0.00263 0.00000 0.00654 0.01054 -1.07099 D21 2.01385 0.00269 0.00000 0.06192 0.06458 2.07843 D22 -2.93390 -0.00187 0.00000 -0.15663 -0.15039 -3.08429 D23 -0.95773 -0.00064 0.00000 -0.12163 -0.12114 -1.07886 D24 1.07541 0.00059 0.00000 -0.10275 -0.10138 0.97403 D25 -1.03442 -0.00079 0.00000 -0.15269 -0.14805 -1.18247 D26 0.94175 0.00044 0.00000 -0.11768 -0.11880 0.82295 D27 2.97489 0.00168 0.00000 -0.09881 -0.09904 2.87584 D28 1.15363 -0.00083 0.00000 -0.15426 -0.14996 1.00368 D29 3.12981 0.00040 0.00000 -0.11926 -0.12071 3.00910 D30 -1.12025 0.00164 0.00000 -0.10039 -0.10095 -1.22120 D31 0.44635 0.00133 0.00000 -0.02032 -0.02021 0.42614 D32 -1.84094 0.00336 0.00000 -0.01644 -0.01688 -1.85782 D33 2.39620 0.00543 0.00000 -0.03731 -0.03769 2.35852 D34 2.57510 0.00255 0.00000 0.00151 0.00184 2.57693 D35 0.28781 0.00457 0.00000 0.00539 0.00517 0.29298 D36 -1.75824 0.00665 0.00000 -0.01549 -0.01563 -1.77387 D37 -1.46765 -0.00028 0.00000 -0.00547 -0.00419 -1.47184 D38 2.52824 0.00175 0.00000 -0.00158 -0.00085 2.52739 D39 0.48220 0.00382 0.00000 -0.02246 -0.02166 0.46054 D40 -0.89488 -0.00001 0.00000 -0.01644 -0.01649 -0.91137 D41 2.40635 -0.00061 0.00000 -0.05973 -0.05827 2.34807 D42 -3.10070 -0.00131 0.00000 -0.02750 -0.02918 -3.12988 D43 0.20053 -0.00192 0.00000 -0.07079 -0.07096 0.12956 D44 0.99823 -0.00200 0.00000 -0.02314 -0.02659 0.97163 D45 -1.98373 -0.00261 0.00000 -0.06643 -0.06837 -2.05211 D46 -2.79640 -0.00793 0.00000 -0.13247 -0.13560 -2.93200 D47 1.01117 0.00266 0.00000 -0.09396 -0.09452 0.91664 D48 -0.89109 -0.00092 0.00000 -0.11785 -0.11837 -1.00946 D49 1.44741 -0.00719 0.00000 -0.12788 -0.13062 1.31679 D50 -1.02822 0.00340 0.00000 -0.08937 -0.08954 -1.11775 D51 -2.93047 -0.00018 0.00000 -0.11326 -0.11338 -3.04385 D52 -0.59795 -0.00966 0.00000 -0.13696 -0.13960 -0.73755 D53 -3.07357 0.00094 0.00000 -0.09845 -0.09852 3.11110 D54 1.30736 -0.00264 0.00000 -0.12234 -0.12236 1.18500 D55 0.08981 0.00054 0.00000 0.03210 0.03243 0.12223 D56 3.06018 0.00118 0.00000 0.07782 0.07671 3.13689 D57 -3.00207 0.00045 0.00000 -0.02765 -0.02568 -3.02776 D58 -0.03170 0.00109 0.00000 0.01807 0.01860 -0.01310 D59 0.58926 -0.00194 0.00000 0.00933 0.01043 0.59969 D60 -2.54544 -0.00256 0.00000 0.05310 0.05316 -2.49228 D61 -2.59421 0.00737 0.00000 -0.11022 -0.10947 -2.70368 D62 -0.11058 -0.00194 0.00000 -0.14855 -0.14931 -0.25989 D63 1.73264 0.00095 0.00000 -0.13207 -0.13309 1.59955 D64 0.53868 0.00816 0.00000 -0.16562 -0.16457 0.37411 D65 3.02231 -0.00116 0.00000 -0.20396 -0.20441 2.81790 D66 -1.41765 0.00174 0.00000 -0.18748 -0.18819 -1.60584 D67 -0.86537 0.00523 0.00000 0.13566 0.13678 -0.72859 D68 1.83818 0.01002 0.00000 0.28469 0.29298 2.13116 D69 2.84378 -0.00447 0.00000 -0.21368 -0.21851 2.62527 D70 0.73644 -0.00412 0.00000 -0.21118 -0.21290 0.52353 D71 -1.14234 -0.00641 0.00000 -0.29631 -0.29738 -1.43972 D72 0.31293 -0.01141 0.00000 -0.45729 -0.45782 -0.14489 D73 -1.79441 -0.01106 0.00000 -0.45479 -0.45221 -2.24662 D74 2.60999 -0.01335 0.00000 -0.53992 -0.53668 2.07331 D75 0.10250 -0.00280 0.00000 0.14861 0.14833 0.25083 D76 -2.58952 0.00709 0.00000 0.20926 0.20558 -2.38393 D77 1.98013 0.00156 0.00000 0.18362 0.18197 2.16209 D78 2.31354 -0.00601 0.00000 0.16304 0.16495 2.47849 D79 -0.37847 0.00388 0.00000 0.22369 0.22220 -0.15627 D80 -2.09202 -0.00165 0.00000 0.19805 0.19858 -1.89344 D81 -2.01584 -0.00433 0.00000 0.19919 0.20145 -1.81439 D82 1.57533 0.00556 0.00000 0.25984 0.25870 1.83403 D83 -0.13821 0.00003 0.00000 0.23420 0.23509 0.09687 Item Value Threshold Converged? Maximum Force 0.013355 0.000450 NO RMS Force 0.003610 0.000300 NO Maximum Displacement 0.893471 0.001800 NO RMS Displacement 0.147241 0.001200 NO Predicted change in Energy=-2.334219D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.051042 -0.741276 1.486587 2 6 0 -0.642091 -1.414468 0.140928 3 6 0 -0.809456 1.194093 -0.008302 4 6 0 -0.601508 0.705298 1.420699 5 1 0 -2.182178 -0.701479 1.502505 6 1 0 -0.780554 -1.294611 2.411025 7 1 0 -1.009486 1.378159 2.200080 8 1 0 0.490110 0.607005 1.691170 9 6 0 -1.761206 -0.935847 -0.756173 10 6 0 -1.882198 0.405338 -0.750916 11 1 0 -1.069465 2.272107 -0.094482 12 1 0 -0.535198 -2.520865 0.209776 13 1 0 -2.373952 -1.645982 -1.314871 14 1 0 -2.621661 0.967874 -1.329670 15 6 0 1.157259 0.972045 -1.999821 16 8 0 1.956171 -0.156300 -2.267857 17 6 0 1.230441 -1.262592 -1.728663 18 6 0 0.672201 -0.818114 -0.394887 19 6 0 0.496886 0.703312 -0.685630 20 1 0 1.464167 -0.922355 0.397322 21 1 0 1.324705 1.212458 -0.057941 22 8 0 1.116961 1.847828 -2.843897 23 8 0 0.965020 -2.131263 -2.538400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559239 0.000000 3 C 2.457378 2.618181 0.000000 4 C 1.516245 2.476463 1.524534 0.000000 5 H 1.131948 2.175801 2.785695 2.117600 0.000000 6 H 1.110824 2.277472 3.470969 2.238848 1.772502 7 H 2.236695 3.489105 2.225049 1.107530 2.487311 8 H 2.057879 2.787738 2.218501 1.128914 2.981417 9 C 2.360544 1.512048 2.449854 2.962605 2.309497 10 C 2.648011 2.375909 1.524594 2.538908 2.528426 11 H 3.403027 3.718723 1.112271 2.229270 3.553971 12 H 2.250174 1.113679 3.731446 3.446573 2.773780 13 H 3.227500 2.274267 3.495826 4.019132 2.977663 14 H 3.649567 3.428835 2.254169 3.422644 3.316791 15 C 4.468456 3.676400 2.807743 3.855434 5.120430 16 O 4.845758 3.759814 3.818094 4.570505 5.624836 17 C 3.976778 2.650436 3.627136 4.140907 4.732997 18 C 2.552531 1.539513 2.528583 2.690627 3.429457 19 C 3.033388 2.542728 1.551183 2.375520 3.733465 20 H 2.746919 2.178127 3.132609 2.821980 3.816549 21 H 3.441920 3.287640 2.134817 2.480702 4.289099 22 O 5.491520 4.758784 3.489850 4.737646 6.022831 23 O 4.711379 3.205527 4.539621 5.116108 5.317711 6 7 8 9 10 6 H 0.000000 7 H 2.690838 0.000000 8 H 2.397692 1.761379 0.000000 9 C 3.334897 3.828726 3.665830 0.000000 10 C 3.755172 3.227443 3.410616 1.346641 0.000000 11 H 4.368353 2.463281 2.897135 3.347731 2.139221 12 H 2.531679 4.403255 3.609621 2.224509 3.361548 13 H 4.067515 4.833434 4.723885 1.091738 2.183525 14 H 4.743555 3.902126 4.351875 2.166433 1.094627 15 C 5.324323 4.743299 3.768521 3.701911 3.334549 16 O 5.538714 5.577827 4.290205 4.088004 4.165288 17 C 4.602406 5.236970 3.967208 3.162665 3.664219 18 C 3.195417 3.792828 2.532934 2.462897 2.854566 19 C 3.900362 3.324440 2.378760 2.791201 2.398561 20 H 3.038478 3.829003 2.227503 3.425458 3.778806 21 H 4.100403 3.251855 2.030396 3.824342 3.378740 22 O 6.410124 5.494004 4.743355 4.515671 3.931451 23 O 5.314492 6.218354 5.060921 3.469533 4.211425 11 12 13 14 15 11 H 0.000000 12 H 4.832245 0.000000 13 H 4.306095 2.543813 0.000000 14 H 2.374032 4.346783 2.625609 0.000000 15 C 3.206053 4.466224 4.448895 3.837884 0.000000 16 O 4.446931 4.235180 4.677317 4.806299 1.408285 17 C 4.522633 2.908312 3.648268 4.469101 2.252218 18 C 3.559931 2.173199 3.287975 3.861748 2.452706 19 C 2.294347 3.501753 3.762558 3.195328 1.495128 20 H 4.106793 2.566685 4.264551 4.821769 3.070707 21 H 2.618442 4.179547 4.840518 4.153423 1.963857 22 O 3.538327 5.580325 5.170213 4.128498 1.216998 23 O 5.431532 3.155141 3.589046 4.891826 3.155558 16 17 18 19 20 16 O 0.000000 17 C 1.428739 0.000000 18 C 2.365289 1.512663 0.000000 19 C 2.317733 2.343245 1.558847 0.000000 20 H 2.816396 2.165687 1.125020 2.179727 0.000000 21 H 2.675066 2.987653 2.159286 1.156938 2.187268 22 O 2.247805 3.306257 3.647288 2.520422 4.277846 23 O 2.226220 1.216846 2.530762 3.418586 3.213887 21 22 23 21 H 0.000000 22 O 2.865031 0.000000 23 O 4.178819 3.993693 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.503812 -0.518241 -0.564102 2 6 0 1.227040 -1.244899 -0.041561 3 6 0 1.108852 1.360714 0.185781 4 6 0 2.112183 0.913929 -0.871534 5 1 0 3.222100 -0.450174 0.308100 6 1 0 3.077525 -1.047541 -1.354433 7 1 0 2.947136 1.621723 -1.040363 8 1 0 1.644146 0.797747 -1.892265 9 6 0 1.208485 -0.768513 1.393361 10 6 0 1.233453 0.574694 1.486178 11 1 0 1.160283 2.441396 0.443904 12 1 0 1.259036 -2.350746 -0.169464 13 1 0 1.185453 -1.481266 2.220008 14 1 0 1.222046 1.136004 2.425864 15 6 0 -1.663948 1.025452 -0.101619 16 8 0 -2.326392 -0.130334 -0.558342 17 6 0 -1.407128 -1.200251 -0.331347 18 6 0 -0.036890 -0.698838 -0.730325 19 6 0 -0.215943 0.816119 -0.409622 20 1 0 0.089264 -0.796550 -1.843972 21 1 0 -0.265467 1.325023 -1.447442 22 8 0 -2.332205 1.873902 0.459317 23 8 0 -1.836530 -2.088144 0.381375 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3880039 0.8079174 0.6514792 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.5698054130 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\endo_am1_optfreq no eigen v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996591 0.076079 -0.002508 0.031822 Ang= 9.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.909687757004E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9981 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 -0.014854977 -0.004099413 -0.003513700 2 6 -0.002223364 0.003497741 -0.004116766 3 6 -0.005489498 -0.021183848 -0.037770129 4 6 0.009883841 -0.011748554 0.015062234 5 1 0.000285190 -0.006378599 0.004373720 6 1 0.011057564 0.000798446 -0.002957436 7 1 -0.011517773 0.000402607 -0.000837067 8 1 0.003391336 0.012710683 -0.000162269 9 6 0.006306167 0.004283055 -0.002798849 10 6 0.000848391 0.004153683 -0.001683646 11 1 0.010612640 0.002509453 0.001315499 12 1 -0.003860725 0.000005843 0.001426896 13 1 -0.000716269 -0.000034680 0.001161632 14 1 -0.001215444 0.000118049 0.001544811 15 6 -0.021040973 -0.012745262 -0.010721722 16 8 -0.005788916 -0.004347029 -0.013549414 17 6 -0.015311504 0.009121601 -0.006196253 18 6 -0.003439853 0.002179533 0.002256520 19 6 0.028847020 0.032620765 0.045649388 20 1 0.000118673 -0.005459795 -0.001824872 21 1 -0.004272950 0.001017537 0.000965969 22 8 0.006666316 0.003440632 0.004318903 23 8 0.011715107 -0.010862450 0.008056550 ------------------------------------------------------------------- Cartesian Forces: Max 0.045649388 RMS 0.011510977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015653892 RMS 0.003692938 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00293 0.00609 0.00889 0.01078 0.01165 Eigenvalues --- 0.01494 0.01701 0.02147 0.02355 0.02739 Eigenvalues --- 0.03196 0.03218 0.03418 0.03714 0.04174 Eigenvalues --- 0.04261 0.04371 0.04570 0.04640 0.05211 Eigenvalues --- 0.05741 0.05959 0.06666 0.07212 0.07503 Eigenvalues --- 0.08625 0.08807 0.09237 0.09836 0.10242 Eigenvalues --- 0.10541 0.11284 0.13717 0.13898 0.16915 Eigenvalues --- 0.18260 0.19999 0.21884 0.24535 0.26258 Eigenvalues --- 0.27583 0.27819 0.29690 0.30852 0.31041 Eigenvalues --- 0.31643 0.32133 0.32954 0.33451 0.33756 Eigenvalues --- 0.35188 0.36309 0.36982 0.38359 0.38617 Eigenvalues --- 0.39337 0.40458 0.42154 0.52257 0.58342 Eigenvalues --- 0.70911 1.18116 1.19298 Eigenvectors required to have negative eigenvalues: D64 D61 D52 D49 D78 1 -0.26570 -0.25175 0.24390 0.20683 0.20567 D46 D74 D15 D72 D81 1 0.20230 0.18617 0.17443 0.17427 0.16546 RFO step: Lambda0=3.772256453D-02 Lambda=-8.57971702D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.805 Iteration 1 RMS(Cart)= 0.08396373 RMS(Int)= 0.00699605 Iteration 2 RMS(Cart)= 0.00823214 RMS(Int)= 0.00418514 Iteration 3 RMS(Cart)= 0.00003805 RMS(Int)= 0.00418502 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00418502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94654 -0.00243 0.00000 0.00897 0.00488 2.95142 R2 2.86529 0.00603 0.00000 -0.00981 -0.01432 2.85097 R3 2.13907 -0.00045 0.00000 0.00477 0.00477 2.14384 R4 2.09915 -0.00017 0.00000 -0.00401 -0.00401 2.09514 R5 2.85736 -0.00163 0.00000 0.00532 0.00694 2.86430 R6 2.10455 -0.00029 0.00000 -0.00341 -0.00341 2.10114 R7 2.90926 -0.00430 0.00000 -0.01047 -0.01118 2.89807 R8 2.88095 0.01165 0.00000 0.08597 0.08614 2.96710 R9 2.88106 -0.00310 0.00000 0.00189 0.00004 2.88110 R10 2.10189 -0.00015 0.00000 -0.00681 -0.00681 2.09508 R11 2.93131 -0.01565 0.00000 -0.01758 -0.01162 2.91969 R12 2.09293 0.00390 0.00000 0.01084 0.01084 2.10377 R13 2.13334 0.00213 0.00000 0.00070 0.00070 2.13404 R14 2.54478 -0.00151 0.00000 0.00212 0.00109 2.54587 R15 2.06309 -0.00017 0.00000 -0.00016 -0.00016 2.06293 R16 2.06855 0.00006 0.00000 0.00047 0.00047 2.06901 R17 2.66127 0.00530 0.00000 0.02087 0.01896 2.68024 R18 2.82538 0.00273 0.00000 -0.00596 -0.00116 2.82422 R19 2.29979 -0.00074 0.00000 -0.00250 -0.00250 2.29729 R20 2.69993 0.00201 0.00000 0.01250 0.00394 2.70386 R21 2.85852 0.00021 0.00000 -0.00772 -0.00874 2.84977 R22 2.29951 -0.00016 0.00000 -0.00365 -0.00365 2.29585 R23 2.94579 -0.00112 0.00000 -0.00796 0.00222 2.94801 R24 2.12598 -0.00070 0.00000 0.01221 0.01221 2.13819 R25 2.18630 -0.00209 0.00000 0.03434 0.03434 2.22064 A1 1.87197 -0.00133 0.00000 -0.01439 -0.01935 1.85262 A2 1.86440 -0.00133 0.00000 -0.02276 -0.02272 1.84168 A3 2.02560 -0.00074 0.00000 0.02103 0.02347 2.04907 A4 1.83727 0.00359 0.00000 0.00003 0.00129 1.83856 A5 2.02552 -0.00058 0.00000 0.02291 0.02409 2.04961 A6 1.82259 0.00091 0.00000 -0.01269 -0.01313 1.80945 A7 1.75305 0.00362 0.00000 -0.00543 -0.00412 1.74894 A8 1.98312 -0.00308 0.00000 0.00512 0.00410 1.98723 A9 1.93588 0.00069 0.00000 -0.00985 -0.00808 1.92781 A10 2.00665 0.00062 0.00000 0.01383 0.01367 2.02033 A11 1.87837 -0.00433 0.00000 -0.01292 -0.01552 1.86285 A12 1.90118 0.00233 0.00000 0.00682 0.00733 1.90851 A13 1.96781 0.00021 0.00000 0.00501 0.00391 1.97172 A14 1.99902 0.00070 0.00000 0.00890 0.00687 2.00589 A15 1.76499 -0.00076 0.00000 0.01123 0.01305 1.77804 A16 1.87465 0.00043 0.00000 0.00091 0.00211 1.87676 A17 1.78871 0.00086 0.00000 -0.05514 -0.05203 1.73668 A18 2.05973 -0.00147 0.00000 0.02330 0.01987 2.07960 A19 1.88197 -0.00135 0.00000 -0.02477 -0.02417 1.85780 A20 2.02620 -0.00139 0.00000 0.02390 0.02317 2.04937 A21 1.99828 0.00141 0.00000 0.02137 0.02190 2.02018 A22 1.96533 -0.00470 0.00000 -0.03659 -0.03707 1.92827 A23 1.81367 -0.00029 0.00000 -0.04312 -0.04374 1.76993 A24 1.95999 0.00128 0.00000 0.00454 0.00408 1.96406 A25 2.10962 -0.00075 0.00000 -0.00917 -0.00905 2.10058 A26 2.21355 -0.00053 0.00000 0.00449 0.00465 2.21820 A27 2.04198 -0.00023 0.00000 -0.00073 -0.00372 2.03826 A28 2.05668 -0.00004 0.00000 0.00231 0.00361 2.06029 A29 2.17786 0.00028 0.00000 -0.00079 0.00099 2.17884 A30 1.84819 0.00072 0.00000 -0.00992 -0.00211 1.84608 A31 2.05257 -0.00076 0.00000 -0.00205 -0.00574 2.04683 A32 2.38090 0.00004 0.00000 0.01114 0.00726 2.38816 A33 1.83424 0.00013 0.00000 0.01928 0.01825 1.85250 A34 1.86784 0.00017 0.00000 -0.01155 -0.01011 1.85774 A35 1.99591 0.00135 0.00000 -0.00031 -0.00127 1.99464 A36 2.36887 -0.00043 0.00000 0.00380 0.00233 2.37119 A37 2.10379 -0.00577 0.00000 0.06573 0.05266 2.15646 A38 1.92513 0.00142 0.00000 0.00303 0.00388 1.92901 A39 1.89652 0.00226 0.00000 -0.01163 -0.00714 1.88939 A40 1.73537 0.00379 0.00000 0.01244 0.01794 1.75331 A41 1.91121 0.00045 0.00000 -0.03624 -0.03290 1.87832 A42 1.87647 -0.00194 0.00000 -0.04308 -0.04663 1.82985 A43 2.34467 -0.00679 0.00000 0.15506 0.14295 2.48761 A44 1.89871 0.00184 0.00000 -0.00884 -0.02224 1.87647 A45 1.79922 0.00294 0.00000 -0.07331 -0.06421 1.73501 A46 1.86470 -0.00128 0.00000 0.01056 -0.00247 1.86223 A47 1.65264 0.00550 0.00000 -0.12054 -0.11041 1.54223 A48 1.82126 0.00090 0.00000 -0.05017 -0.05160 1.76967 A49 3.84731 -0.00606 0.00000 -0.06137 -0.06124 3.78607 A50 4.35081 -0.00480 0.00000 -0.04001 -0.04017 4.31063 D1 -1.39732 0.00219 0.00000 -0.06013 -0.06018 -1.45749 D2 2.73369 0.00067 0.00000 -0.07588 -0.07611 2.65758 D3 0.58501 -0.00066 0.00000 -0.08108 -0.08257 0.50244 D4 0.56543 0.00506 0.00000 -0.07715 -0.07712 0.48830 D5 -1.58676 0.00355 0.00000 -0.09290 -0.09305 -1.67981 D6 2.54775 0.00222 0.00000 -0.09810 -0.09951 2.44824 D7 2.58912 0.00486 0.00000 -0.09670 -0.09622 2.49290 D8 0.43693 0.00335 0.00000 -0.11245 -0.11215 0.32479 D9 -1.71174 0.00202 0.00000 -0.11765 -0.11861 -1.83035 D10 0.64667 -0.00322 0.00000 0.09888 0.09730 0.74397 D11 2.91513 -0.00364 0.00000 0.12589 0.12497 3.04010 D12 -1.33447 -0.00278 0.00000 0.13088 0.13046 -1.20401 D13 0.93399 -0.00321 0.00000 0.15789 0.15813 1.09212 D14 2.94346 -0.00598 0.00000 0.13441 0.13300 3.07647 D15 -1.07126 -0.00641 0.00000 0.16142 0.16067 -0.91059 D16 0.95481 0.00196 0.00000 -0.02529 -0.02460 0.93021 D17 -2.17895 0.00210 0.00000 -0.00713 -0.00595 -2.18490 D18 3.09053 0.00095 0.00000 -0.01559 -0.01527 3.07526 D19 -0.04323 0.00109 0.00000 0.00257 0.00337 -0.03985 D20 -1.07099 0.00115 0.00000 -0.00730 -0.00848 -1.07946 D21 2.07843 0.00129 0.00000 0.01086 0.01017 2.08860 D22 -3.08429 -0.00240 0.00000 -0.14390 -0.14544 3.05346 D23 -1.07886 -0.00006 0.00000 -0.07985 -0.07841 -1.15728 D24 0.97403 -0.00025 0.00000 -0.13720 -0.13642 0.83761 D25 -1.18247 -0.00007 0.00000 -0.16148 -0.16166 -1.34413 D26 0.82295 0.00227 0.00000 -0.09743 -0.09464 0.72832 D27 2.87584 0.00208 0.00000 -0.15477 -0.15264 2.72321 D28 1.00368 -0.00062 0.00000 -0.14847 -0.15027 0.85340 D29 3.00910 0.00172 0.00000 -0.08442 -0.08325 2.92585 D30 -1.22120 0.00153 0.00000 -0.14177 -0.14126 -1.36245 D31 0.42614 0.00118 0.00000 -0.08653 -0.08530 0.34084 D32 -1.85782 0.00313 0.00000 -0.11498 -0.11369 -1.97150 D33 2.35852 0.00598 0.00000 -0.04651 -0.04513 2.31339 D34 2.57693 0.00250 0.00000 -0.07406 -0.07358 2.50335 D35 0.29298 0.00444 0.00000 -0.10252 -0.10197 0.19101 D36 -1.77387 0.00730 0.00000 -0.03405 -0.03341 -1.80728 D37 -1.47184 0.00052 0.00000 -0.03118 -0.03400 -1.50584 D38 2.52739 0.00246 0.00000 -0.05963 -0.06239 2.46500 D39 0.46054 0.00532 0.00000 0.00884 0.00617 0.46671 D40 -0.91137 0.00031 0.00000 0.01381 0.01430 -0.89708 D41 2.34807 0.00018 0.00000 0.00699 0.00622 2.35429 D42 -3.12988 -0.00107 0.00000 -0.00198 0.00090 -3.12898 D43 0.12956 -0.00120 0.00000 -0.00880 -0.00717 0.12239 D44 0.97163 -0.00004 0.00000 0.00028 0.00423 0.97586 D45 -2.05211 -0.00018 0.00000 -0.00655 -0.00385 -2.05595 D46 -2.93200 -0.00789 0.00000 0.14568 0.15521 -2.77679 D47 0.91664 0.00271 0.00000 -0.11904 -0.11705 0.79959 D48 -1.00946 -0.00031 0.00000 -0.02658 -0.02713 -1.03659 D49 1.31679 -0.00813 0.00000 0.15463 0.16370 1.48049 D50 -1.11775 0.00247 0.00000 -0.11009 -0.10856 -1.22631 D51 -3.04385 -0.00056 0.00000 -0.01763 -0.01864 -3.06249 D52 -0.73755 -0.00851 0.00000 0.18071 0.18820 -0.54934 D53 3.11110 0.00209 0.00000 -0.08401 -0.08406 3.02704 D54 1.18500 -0.00093 0.00000 0.00844 0.00586 1.19086 D55 0.12223 0.00107 0.00000 0.04538 0.04604 0.16827 D56 3.13689 0.00118 0.00000 0.05296 0.05489 -3.09140 D57 -3.02776 0.00092 0.00000 0.02583 0.02579 -3.00196 D58 -0.01310 0.00103 0.00000 0.03341 0.03465 0.02155 D59 0.59969 -0.00256 0.00000 -0.03494 -0.03248 0.56721 D60 -2.49228 -0.00270 0.00000 -0.02168 -0.02384 -2.51612 D61 -2.70368 0.00921 0.00000 -0.21846 -0.23277 -2.93645 D62 -0.25989 -0.00035 0.00000 0.03614 0.03227 -0.22762 D63 1.59955 0.00226 0.00000 -0.05616 -0.05729 1.54226 D64 0.37411 0.00937 0.00000 -0.23633 -0.24469 0.12942 D65 2.81790 -0.00019 0.00000 0.01827 0.02035 2.83826 D66 -1.60584 0.00241 0.00000 -0.07403 -0.06921 -1.67505 D67 -0.72859 0.00536 0.00000 0.02470 0.02775 -0.70084 D68 2.13116 0.00818 0.00000 0.00379 0.00509 2.13625 D69 2.62527 -0.00229 0.00000 0.04443 0.04426 2.66953 D70 0.52353 -0.00396 0.00000 -0.00460 -0.00745 0.51608 D71 -1.43972 -0.00367 0.00000 0.04941 0.04665 -1.39307 D72 -0.14489 -0.00650 0.00000 0.07412 0.07608 -0.06880 D73 -2.24662 -0.00817 0.00000 0.02509 0.02437 -2.22225 D74 2.07331 -0.00788 0.00000 0.07910 0.07848 2.15179 D75 0.25083 -0.00381 0.00000 0.14778 0.14384 0.39466 D76 -2.38393 0.00655 0.00000 -0.10659 -0.09217 -2.47610 D77 2.16209 0.00064 0.00000 0.03906 0.04416 2.20625 D78 2.47849 -0.00763 0.00000 0.23395 0.22021 2.69870 D79 -0.15627 0.00272 0.00000 -0.02042 -0.01579 -0.17207 D80 -1.89344 -0.00319 0.00000 0.12523 0.12053 -1.77290 D81 -1.81439 -0.00617 0.00000 0.18552 0.17685 -1.63754 D82 1.83403 0.00418 0.00000 -0.06885 -0.05915 1.77488 D83 0.09687 -0.00173 0.00000 0.07680 0.07717 0.17404 Item Value Threshold Converged? Maximum Force 0.015654 0.000450 NO RMS Force 0.003693 0.000300 NO Maximum Displacement 0.404256 0.001800 NO RMS Displacement 0.087364 0.001200 NO Predicted change in Energy= 2.639827D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070144 -0.760365 1.482626 2 6 0 -0.672148 -1.415586 0.121901 3 6 0 -0.841260 1.202057 0.006487 4 6 0 -0.532397 0.648656 1.443019 5 1 0 -2.198908 -0.651911 1.448683 6 1 0 -0.891074 -1.349721 2.404479 7 1 0 -0.797895 1.322674 2.288342 8 1 0 0.581164 0.532869 1.590882 9 6 0 -1.801243 -0.915904 -0.757230 10 6 0 -1.940311 0.423198 -0.707595 11 1 0 -1.114092 2.275945 -0.031911 12 1 0 -0.551674 -2.519750 0.172601 13 1 0 -2.413869 -1.620966 -1.322287 14 1 0 -2.718997 0.990851 -1.227372 15 6 0 1.169429 0.965315 -2.039746 16 8 0 2.034371 -0.149012 -2.187329 17 6 0 1.327365 -1.274279 -1.657078 18 6 0 0.618745 -0.787846 -0.417960 19 6 0 0.383693 0.707605 -0.794844 20 1 0 1.377015 -0.759493 0.421371 21 1 0 1.237975 1.237433 -0.186266 22 8 0 1.189235 1.806025 -2.917627 23 8 0 1.178943 -2.187433 -2.444563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561822 0.000000 3 C 2.466268 2.625638 0.000000 4 C 1.508669 2.454787 1.570119 0.000000 5 H 1.134471 2.162070 2.712995 2.113946 0.000000 6 H 1.108701 2.293998 3.502060 2.246456 1.763779 7 H 2.249966 3.493902 2.285453 1.113266 2.562587 8 H 2.100236 2.743205 2.231907 1.129286 3.025347 9 C 2.361282 1.515720 2.447568 2.983105 2.256964 10 C 2.637249 2.382735 1.524613 2.580347 2.423277 11 H 3.393366 3.721071 1.108669 2.271972 3.455623 12 H 2.253978 1.111874 3.736751 3.413669 2.798319 13 H 3.227038 2.271883 3.494023 4.042034 2.943391 14 H 3.623474 3.435268 2.256747 3.468329 3.182834 15 C 4.516721 3.705781 2.878539 3.889233 5.111776 16 O 4.845652 3.776507 3.861019 4.517079 5.603049 17 C 3.983704 2.680072 3.688174 4.094752 4.740011 18 C 2.542701 1.533595 2.504294 2.617615 3.382604 19 C 3.074971 2.542275 1.545032 2.418828 3.681240 20 H 2.667368 2.172375 2.990076 2.583119 3.722119 21 H 3.479053 3.283603 2.088450 2.476983 4.249100 22 O 5.572557 4.804400 3.610835 4.828950 6.048607 23 O 4.745285 3.257149 4.645159 5.107384 5.378203 6 7 8 9 10 6 H 0.000000 7 H 2.676540 0.000000 8 H 2.524593 1.735525 0.000000 9 C 3.318585 3.910683 3.645330 0.000000 10 C 3.732177 3.330136 3.413628 1.347219 0.000000 11 H 4.373921 2.528296 2.923296 3.344572 2.138190 12 H 2.542723 4.393314 3.551525 2.235695 3.371054 13 H 4.035005 4.930825 4.700615 1.091656 2.186484 14 H 4.691474 4.020072 4.363870 2.167722 1.094874 15 C 5.418136 4.767643 3.703313 3.742822 3.426222 16 O 5.575359 5.497202 4.105076 4.164762 4.279619 17 C 4.628542 5.179501 3.791021 3.275110 3.802717 18 C 3.249833 3.712848 2.404402 2.447007 2.845924 19 C 4.011644 3.358646 2.400253 2.722340 2.342967 20 H 3.070067 3.542772 1.916073 3.393359 3.698375 21 H 4.235348 3.205576 2.021402 3.768249 3.322087 22 O 6.527728 5.593249 4.724122 4.584667 4.073146 23 O 5.338533 6.215234 4.903284 3.653133 4.422917 11 12 13 14 15 11 H 0.000000 12 H 4.832891 0.000000 13 H 4.305857 2.551524 0.000000 14 H 2.378300 4.356781 2.631293 0.000000 15 C 3.311136 4.472399 4.477010 3.972463 0.000000 16 O 4.520958 4.228156 4.764639 4.981497 1.418319 17 C 4.604994 2.903396 3.772149 4.657092 2.277534 18 C 3.540985 2.172127 3.272406 3.867743 2.450922 19 C 2.298939 3.496667 3.677878 3.145472 1.494515 20 H 3.952842 2.623020 4.260667 4.749671 3.012499 21 H 2.575762 4.177087 4.774616 4.099065 1.874603 22 O 3.722029 5.593980 5.222235 4.335407 1.215673 23 O 5.567822 3.155157 3.806400 5.174648 3.178645 16 17 18 19 20 16 O 0.000000 17 C 1.430822 0.000000 18 C 2.354310 1.508036 0.000000 19 C 2.323261 2.358352 1.560021 0.000000 20 H 2.758645 2.141826 1.131483 2.149010 0.000000 21 H 2.561392 2.912040 2.130466 1.175110 2.091953 22 O 2.251612 3.331117 3.647186 2.522228 4.214980 23 O 2.225554 1.214912 2.525823 3.425673 3.208087 21 22 23 21 H 0.000000 22 O 2.790342 0.000000 23 O 4.102816 4.021393 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.500314 -0.573197 -0.577205 2 6 0 1.234345 -1.240998 0.047818 3 6 0 1.157474 1.383086 0.095266 4 6 0 2.066804 0.795152 -1.041716 5 1 0 3.205056 -0.385841 0.291853 6 1 0 3.105197 -1.182794 -1.278437 7 1 0 2.855001 1.477594 -1.432073 8 1 0 1.458620 0.600406 -1.973099 9 6 0 1.283538 -0.654928 1.444783 10 6 0 1.360827 0.690054 1.437950 11 1 0 1.265133 2.473736 0.262714 12 1 0 1.236318 -2.351331 -0.010662 13 1 0 1.280529 -1.309806 2.318189 14 1 0 1.451891 1.315866 2.331716 15 6 0 -1.693748 1.026933 -0.077004 16 8 0 -2.326245 -0.143552 -0.568474 17 6 0 -1.421302 -1.221931 -0.312685 18 6 0 -0.038984 -0.699590 -0.613562 19 6 0 -0.228596 0.812313 -0.279106 20 1 0 0.102921 -0.732644 -1.735625 21 1 0 -0.343199 1.275083 -1.353161 22 8 0 -2.404262 1.872929 0.430265 23 8 0 -1.887180 -2.114582 0.367127 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3839682 0.7877056 0.6382909 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3321897320 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\endo_am1_optfreq no eigen v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999725 0.021736 -0.008813 -0.000052 Ang= 2.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.606876411413E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-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 -0.014615033 -0.001594210 -0.005506671 2 6 -0.003334217 0.002946666 -0.007372059 3 6 -0.013713812 -0.028970289 -0.025936924 4 6 0.008352791 0.005162428 -0.006185203 5 1 -0.000340176 -0.005475620 0.007841564 6 1 0.013699667 -0.000337823 -0.002505757 7 1 -0.014641779 -0.000705331 -0.005472353 8 1 0.000930428 0.009197774 0.002253759 9 6 0.003956524 0.000726930 -0.001380484 10 6 -0.004619207 0.002748059 0.000773144 11 1 0.011354691 0.003205052 0.002407658 12 1 -0.004507232 -0.000659760 0.001030673 13 1 -0.001055807 0.000426346 0.000983414 14 1 -0.000022412 -0.000068350 0.000558076 15 6 -0.026144501 -0.024402409 -0.017853124 16 8 -0.007422181 0.000303594 -0.010980522 17 6 -0.021322532 0.018281100 -0.010456508 18 6 0.004341661 0.000248622 0.004692145 19 6 0.053961374 0.035332007 0.061161375 20 1 0.001172657 -0.010771264 -0.002468916 21 1 -0.004733459 0.002576092 0.002883131 22 8 0.006677291 0.005507479 0.004180847 23 8 0.012025264 -0.013677092 0.007352735 ------------------------------------------------------------------- Cartesian Forces: Max 0.061161375 RMS 0.014368767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012064059 RMS 0.003863657 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00374 0.00813 0.00953 0.01107 0.01184 Eigenvalues --- 0.01496 0.01824 0.02151 0.02350 0.02749 Eigenvalues --- 0.03217 0.03260 0.03419 0.03712 0.04227 Eigenvalues --- 0.04271 0.04364 0.04561 0.04633 0.05223 Eigenvalues --- 0.05726 0.05974 0.06647 0.07199 0.07580 Eigenvalues --- 0.08662 0.08817 0.09227 0.09968 0.10254 Eigenvalues --- 0.10559 0.11260 0.13663 0.13836 0.16834 Eigenvalues --- 0.18106 0.19891 0.21828 0.24741 0.26271 Eigenvalues --- 0.27585 0.27969 0.29743 0.30806 0.30973 Eigenvalues --- 0.31637 0.32146 0.32974 0.33489 0.33750 Eigenvalues --- 0.35210 0.36286 0.36871 0.38289 0.38557 Eigenvalues --- 0.39237 0.40400 0.42107 0.52160 0.58318 Eigenvalues --- 0.70735 1.18138 1.19313 Eigenvectors required to have negative eigenvalues: D52 D49 D46 D74 D72 1 0.33498 0.29461 0.28644 0.25689 0.25675 D73 D61 D64 D76 D82 1 0.24341 -0.23335 -0.21517 -0.20363 -0.18017 RFO step: Lambda0=3.719094505D-02 Lambda=-2.08650419D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11365250 RMS(Int)= 0.02575673 Iteration 2 RMS(Cart)= 0.03092195 RMS(Int)= 0.00242660 Iteration 3 RMS(Cart)= 0.00090759 RMS(Int)= 0.00229462 Iteration 4 RMS(Cart)= 0.00000271 RMS(Int)= 0.00229462 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00229462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95142 -0.00059 0.00000 0.01735 0.01540 2.96682 R2 2.85097 0.00804 0.00000 0.02321 0.02222 2.87320 R3 2.14384 -0.00042 0.00000 0.00118 0.00118 2.14502 R4 2.09514 0.00031 0.00000 -0.00637 -0.00637 2.08877 R5 2.86430 -0.00201 0.00000 -0.00434 -0.00280 2.86150 R6 2.10114 0.00021 0.00000 -0.00344 -0.00344 2.09769 R7 2.89807 -0.00031 0.00000 -0.00008 -0.00210 2.89597 R8 2.96710 -0.01053 0.00000 -0.10080 -0.10063 2.86647 R9 2.88110 0.00123 0.00000 0.01486 0.01441 2.89551 R10 2.09508 0.00023 0.00000 0.00366 0.00366 2.09874 R11 2.91969 -0.01024 0.00000 -0.01667 -0.01397 2.90571 R12 2.10377 -0.00109 0.00000 -0.01200 -0.01200 2.09177 R13 2.13404 0.00027 0.00000 0.00688 0.00688 2.14092 R14 2.54587 -0.00082 0.00000 -0.00862 -0.00766 2.53821 R15 2.06293 -0.00019 0.00000 -0.00018 -0.00018 2.06275 R16 2.06901 -0.00028 0.00000 -0.00036 -0.00036 2.06865 R17 2.68024 -0.00172 0.00000 -0.01606 -0.01359 2.66665 R18 2.82422 0.00056 0.00000 0.01783 0.02121 2.84544 R19 2.29729 0.00090 0.00000 0.00170 0.00170 2.29899 R20 2.70386 0.00148 0.00000 0.02268 0.02050 2.72436 R21 2.84977 -0.00121 0.00000 -0.00468 -0.00769 2.84208 R22 2.29585 0.00404 0.00000 0.00140 0.00140 2.29725 R23 2.94801 -0.00404 0.00000 0.02528 0.02491 2.97292 R24 2.13819 -0.00132 0.00000 0.00471 0.00471 2.14290 R25 2.22064 -0.00079 0.00000 0.03248 0.03248 2.25312 A1 1.85262 -0.00090 0.00000 0.03883 0.03515 1.88777 A2 1.84168 0.00065 0.00000 -0.03675 -0.03741 1.80427 A3 2.04907 -0.00126 0.00000 -0.00901 -0.00755 2.04152 A4 1.83856 0.00047 0.00000 -0.02713 -0.02508 1.81348 A5 2.04961 0.00079 0.00000 0.01891 0.01898 2.06858 A6 1.80945 0.00055 0.00000 0.00221 0.00162 1.81107 A7 1.74894 0.00021 0.00000 -0.00947 -0.00874 1.74020 A8 1.98723 0.00107 0.00000 0.00440 0.00447 1.99169 A9 1.92781 -0.00220 0.00000 0.00739 0.00653 1.93434 A10 2.02033 -0.00063 0.00000 0.00397 0.00398 2.02430 A11 1.86285 0.00047 0.00000 -0.01472 -0.01669 1.84616 A12 1.90851 0.00084 0.00000 0.00652 0.00808 1.91659 A13 1.97172 0.00015 0.00000 -0.02810 -0.02911 1.94261 A14 2.00589 -0.00054 0.00000 0.05232 0.05260 2.05849 A15 1.77804 -0.00203 0.00000 0.02078 0.02062 1.79866 A16 1.87676 0.00041 0.00000 -0.03043 -0.02938 1.84738 A17 1.73668 0.00305 0.00000 0.02581 0.02689 1.76357 A18 2.07960 -0.00062 0.00000 -0.04579 -0.04682 2.03278 A19 1.85780 0.00195 0.00000 0.02647 0.02625 1.88405 A20 2.04937 -0.00184 0.00000 -0.01360 -0.01502 2.03435 A21 2.02018 -0.00092 0.00000 0.01927 0.02043 2.04061 A22 1.92827 -0.00207 0.00000 0.04176 0.04150 1.96976 A23 1.76993 0.00053 0.00000 -0.03599 -0.03733 1.73260 A24 1.96406 0.00038 0.00000 0.00192 0.00222 1.96628 A25 2.10058 0.00037 0.00000 0.00134 0.00097 2.10154 A26 2.21820 -0.00072 0.00000 -0.00246 -0.00284 2.21535 A27 2.03826 0.00037 0.00000 0.01752 0.01526 2.05352 A28 2.06029 -0.00016 0.00000 -0.00343 -0.00329 2.05700 A29 2.17884 -0.00027 0.00000 -0.00739 -0.00723 2.17162 A30 1.84608 0.00110 0.00000 0.01786 0.01667 1.86275 A31 2.04683 -0.00102 0.00000 0.00228 0.00258 2.04941 A32 2.38816 -0.00004 0.00000 -0.01768 -0.01746 2.37070 A33 1.85250 -0.00088 0.00000 -0.03603 -0.04118 1.81131 A34 1.85774 0.00038 0.00000 -0.03774 -0.04725 1.81049 A35 1.99464 0.00030 0.00000 -0.02441 -0.01925 1.97539 A36 2.37119 0.00084 0.00000 0.04516 0.04749 2.41868 A37 2.15646 -0.00365 0.00000 0.06803 0.06981 2.22626 A38 1.92901 0.00034 0.00000 0.00297 0.00470 1.93371 A39 1.88939 0.00123 0.00000 -0.01425 -0.01368 1.87571 A40 1.75331 0.00177 0.00000 -0.02894 -0.03444 1.71886 A41 1.87832 0.00083 0.00000 -0.04517 -0.04436 1.83396 A42 1.82985 -0.00008 0.00000 0.01069 0.01053 1.84038 A43 2.48761 -0.00746 0.00000 0.06345 0.05990 2.54751 A44 1.87647 0.00388 0.00000 0.03191 0.02566 1.90214 A45 1.73501 0.00205 0.00000 -0.03459 -0.02980 1.70521 A46 1.86223 -0.00056 0.00000 -0.02500 -0.03781 1.82442 A47 1.54223 0.00550 0.00000 -0.07779 -0.07545 1.46678 A48 1.76967 0.00295 0.00000 -0.08360 -0.08386 1.68580 A49 3.78607 -0.00012 0.00000 0.06823 0.06774 3.85381 A50 4.31063 -0.00289 0.00000 0.01719 0.01722 4.32785 D1 -1.45749 0.00391 0.00000 0.07322 0.07360 -1.38389 D2 2.65758 0.00397 0.00000 0.07235 0.07224 2.72982 D3 0.50244 0.00378 0.00000 0.05474 0.05295 0.55539 D4 0.48830 0.00433 0.00000 0.04340 0.04336 0.53166 D5 -1.67981 0.00439 0.00000 0.04253 0.04200 -1.63781 D6 2.44824 0.00420 0.00000 0.02493 0.02271 2.47095 D7 2.49290 0.00479 0.00000 0.01553 0.01615 2.50905 D8 0.32479 0.00485 0.00000 0.01466 0.01478 0.33957 D9 -1.83035 0.00466 0.00000 -0.00295 -0.00450 -1.83485 D10 0.74397 -0.00434 0.00000 -0.09072 -0.09378 0.65019 D11 3.04010 -0.00534 0.00000 -0.04981 -0.05216 2.98794 D12 -1.20401 -0.00489 0.00000 -0.05412 -0.05507 -1.25908 D13 1.09212 -0.00589 0.00000 -0.01321 -0.01346 1.07866 D14 3.07647 -0.00634 0.00000 -0.04818 -0.04951 3.02695 D15 -0.91059 -0.00734 0.00000 -0.00727 -0.00790 -0.91848 D16 0.93021 0.00097 0.00000 -0.02251 -0.02234 0.90787 D17 -2.18490 -0.00028 0.00000 -0.05269 -0.05289 -2.23779 D18 3.07526 0.00210 0.00000 -0.02155 -0.02082 3.05445 D19 -0.03985 0.00085 0.00000 -0.05173 -0.05136 -0.09122 D20 -1.07946 0.00313 0.00000 -0.02168 -0.02043 -1.09990 D21 2.08860 0.00188 0.00000 -0.05186 -0.05098 2.03762 D22 3.05346 0.00325 0.00000 0.08127 0.08420 3.13767 D23 -1.15728 0.00323 0.00000 0.09634 0.09582 -1.06146 D24 0.83761 0.00400 0.00000 0.10268 0.10316 0.94077 D25 -1.34413 0.00277 0.00000 0.06637 0.06879 -1.27534 D26 0.72832 0.00275 0.00000 0.08144 0.08041 0.80872 D27 2.72321 0.00352 0.00000 0.08778 0.08775 2.81095 D28 0.85340 0.00283 0.00000 0.06574 0.06781 0.92122 D29 2.92585 0.00281 0.00000 0.08081 0.07943 3.00527 D30 -1.36245 0.00358 0.00000 0.08716 0.08677 -1.27568 D31 0.34084 0.00333 0.00000 0.09226 0.09213 0.43297 D32 -1.97150 0.00486 0.00000 0.07051 0.07001 -1.90149 D33 2.31339 0.00622 0.00000 0.07507 0.07491 2.38830 D34 2.50335 0.00358 0.00000 0.06970 0.06921 2.57257 D35 0.19101 0.00511 0.00000 0.04795 0.04709 0.23810 D36 -1.80728 0.00647 0.00000 0.05251 0.05200 -1.75528 D37 -1.50584 0.00082 0.00000 0.06202 0.06173 -1.44411 D38 2.46500 0.00235 0.00000 0.04027 0.03961 2.50461 D39 0.46671 0.00371 0.00000 0.04483 0.04451 0.51122 D40 -0.89708 -0.00138 0.00000 -0.05967 -0.05885 -0.95592 D41 2.35429 -0.00084 0.00000 -0.12244 -0.12173 2.23256 D42 -3.12898 -0.00111 0.00000 -0.08380 -0.08383 3.07037 D43 0.12239 -0.00057 0.00000 -0.14657 -0.14672 -0.02433 D44 0.97586 -0.00211 0.00000 -0.03205 -0.03193 0.94394 D45 -2.05595 -0.00157 0.00000 -0.09482 -0.09481 -2.15077 D46 -2.77679 -0.00783 0.00000 0.33071 0.33439 -2.44241 D47 0.79959 0.00625 0.00000 0.08240 0.08242 0.88201 D48 -1.03659 0.00131 0.00000 0.17732 0.17801 -0.85858 D49 1.48049 -0.00837 0.00000 0.34638 0.35025 1.83074 D50 -1.22631 0.00572 0.00000 0.09808 0.09828 -1.12803 D51 -3.06249 0.00077 0.00000 0.19300 0.19387 -2.86862 D52 -0.54934 -0.01074 0.00000 0.38695 0.38903 -0.16032 D53 3.02704 0.00335 0.00000 0.13865 0.13706 -3.11909 D54 1.19086 -0.00160 0.00000 0.23357 0.23265 1.42351 D55 0.16827 -0.00110 0.00000 0.00633 0.00656 0.17484 D56 -3.09140 -0.00166 0.00000 0.07428 0.07438 -3.01702 D57 -3.00196 0.00028 0.00000 0.03905 0.03960 -2.96236 D58 0.02155 -0.00029 0.00000 0.10701 0.10742 0.12897 D59 0.56721 -0.00055 0.00000 0.00680 0.00636 0.57357 D60 -2.51612 -0.00119 0.00000 -0.02620 -0.02836 -2.54448 D61 -2.93645 0.01127 0.00000 -0.12213 -0.12493 -3.06139 D62 -0.22762 -0.00209 0.00000 0.13297 0.12928 -0.09834 D63 1.54226 0.00262 0.00000 0.02152 0.02246 1.56472 D64 0.12942 0.01206 0.00000 -0.07768 -0.07920 0.05022 D65 2.83826 -0.00130 0.00000 0.17742 0.17501 3.01327 D66 -1.67505 0.00341 0.00000 0.06596 0.06819 -1.60686 D67 -0.70084 0.00300 0.00000 -0.15373 -0.15035 -0.85119 D68 2.13625 0.00689 0.00000 -0.18502 -0.18086 1.95539 D69 2.66953 -0.00353 0.00000 0.24781 0.24407 2.91360 D70 0.51608 -0.00321 0.00000 0.22547 0.22334 0.73941 D71 -1.39307 -0.00408 0.00000 0.23930 0.23694 -1.15612 D72 -0.06880 -0.00850 0.00000 0.31483 0.31527 0.24646 D73 -2.22225 -0.00818 0.00000 0.29250 0.29453 -1.92773 D74 2.15179 -0.00906 0.00000 0.30633 0.30813 2.45992 D75 0.39466 -0.00512 0.00000 -0.10933 -0.11150 0.28317 D76 -2.47610 0.00596 0.00000 -0.28284 -0.27700 -2.75310 D77 2.20625 -0.00068 0.00000 -0.16913 -0.16886 2.03739 D78 2.69870 -0.00818 0.00000 -0.04413 -0.04689 2.65180 D79 -0.17207 0.00290 0.00000 -0.21764 -0.21240 -0.38447 D80 -1.77290 -0.00374 0.00000 -0.10393 -0.10425 -1.87716 D81 -1.63754 -0.00668 0.00000 -0.09994 -0.10355 -1.74109 D82 1.77488 0.00440 0.00000 -0.27345 -0.26906 1.50582 D83 0.17404 -0.00224 0.00000 -0.15974 -0.16091 0.01313 Item Value Threshold Converged? Maximum Force 0.012064 0.000450 NO RMS Force 0.003864 0.000300 NO Maximum Displacement 0.741869 0.001800 NO RMS Displacement 0.138842 0.001200 NO Predicted change in Energy= 2.268128D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.006623 -0.712011 1.505100 2 6 0 -0.670302 -1.449508 0.160554 3 6 0 -0.873865 1.183119 -0.052091 4 6 0 -0.579150 0.740687 1.368573 5 1 0 -2.140704 -0.664097 1.501789 6 1 0 -0.768659 -1.246267 2.443020 7 1 0 -0.888054 1.425959 2.181125 8 1 0 0.530358 0.683031 1.590357 9 6 0 -1.842123 -0.991335 -0.681962 10 6 0 -1.993433 0.343265 -0.675763 11 1 0 -1.161395 2.242946 -0.218046 12 1 0 -0.545911 -2.547665 0.264434 13 1 0 -2.456621 -1.718588 -1.215813 14 1 0 -2.839760 0.872219 -1.125505 15 6 0 1.346720 0.972399 -1.921144 16 8 0 2.138845 -0.185394 -2.073913 17 6 0 1.228555 -1.265021 -1.783770 18 6 0 0.575972 -0.845331 -0.495396 19 6 0 0.347571 0.673708 -0.834986 20 1 0 1.407686 -0.860772 0.275263 21 1 0 1.191927 1.104097 -0.111522 22 8 0 1.581816 1.913079 -2.655920 23 8 0 0.971072 -1.948157 -2.755800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.569973 0.000000 3 C 2.456418 2.649034 0.000000 4 C 1.520429 2.502913 1.516868 0.000000 5 H 1.135098 2.139594 2.726102 2.104666 0.000000 6 H 1.105329 2.293607 3.484045 2.266791 1.762767 7 H 2.245437 3.521141 2.246426 1.106915 2.529618 8 H 2.077431 2.834368 2.218009 1.132925 2.992853 9 C 2.357821 1.514239 2.462217 2.966428 2.228228 10 C 2.616021 2.379945 1.532238 2.517429 2.403789 11 H 3.424173 3.744159 1.110607 2.261228 3.516785 12 H 2.262992 1.110051 3.758523 3.468932 2.760841 13 H 3.243309 2.271062 3.504178 4.031374 2.932083 14 H 3.576347 3.427960 2.261332 3.368692 3.122759 15 C 4.484931 3.777232 2.910113 3.819018 5.153321 16 O 4.793811 3.805540 3.877759 4.482837 5.597262 17 C 4.014785 2.723984 3.662277 4.150654 4.744250 18 C 2.554284 1.532482 2.532422 2.706315 3.376674 19 C 3.038101 2.556406 1.537638 2.391437 3.666300 20 H 2.713580 2.162823 3.080604 2.776241 3.759537 21 H 3.278008 3.172195 2.068157 2.336549 4.103135 22 O 5.559245 4.930675 3.652826 4.716017 6.146994 23 O 4.857427 3.383472 4.529760 5.161736 5.427617 6 7 8 9 10 6 H 0.000000 7 H 2.687683 0.000000 8 H 2.477230 1.706704 0.000000 9 C 3.314035 3.866630 3.687221 0.000000 10 C 3.708571 3.248984 3.408850 1.343164 0.000000 11 H 4.405693 2.549158 2.926719 3.337541 2.123812 12 H 2.547448 4.424981 3.654288 2.235620 3.367012 13 H 4.057014 4.887511 4.750200 1.091559 2.181154 14 H 4.638084 3.879380 4.332365 2.159825 1.094682 15 C 5.333220 4.693457 3.616741 3.944686 3.619862 16 O 5.475556 5.464789 4.094907 4.293621 4.394317 17 C 4.674930 5.238492 3.958171 3.273828 3.767687 18 C 3.256236 3.803406 2.586182 2.429673 2.836748 19 C 3.959495 3.345083 2.432239 2.755094 2.369566 20 H 3.095845 3.759238 2.209639 3.390366 3.731188 21 H 3.986703 3.112258 1.873863 3.731179 3.323214 22 O 6.442468 5.452940 4.544167 4.904640 4.378098 23 O 5.526939 6.262127 5.099653 3.623587 4.285494 11 12 13 14 15 11 H 0.000000 12 H 4.854026 0.000000 13 H 4.285662 2.555252 0.000000 14 H 2.349315 4.346180 2.620540 0.000000 15 C 3.287168 4.555179 4.712144 4.262592 0.000000 16 O 4.498073 4.272716 4.919891 5.177309 1.411130 17 C 4.524288 2.998173 3.756170 4.642445 2.244746 18 C 3.554269 2.175754 3.237004 3.874822 2.435354 19 C 2.262764 3.519130 3.705617 3.206694 1.505740 20 H 4.059137 2.581137 4.229896 4.796478 2.861544 21 H 2.616573 4.061624 4.743301 4.163704 1.820999 22 O 3.684732 5.740551 5.618886 4.793318 1.216571 23 O 5.343496 3.432559 3.764750 5.013464 3.060622 16 17 18 19 20 16 O 0.000000 17 C 1.441668 0.000000 18 C 2.317283 1.503965 0.000000 19 C 2.341294 2.331307 1.573203 0.000000 20 H 2.551344 2.105973 1.133976 2.170512 0.000000 21 H 2.531880 2.900082 2.080151 1.192297 2.014165 22 O 2.247800 3.314477 3.645327 2.524916 4.039357 23 O 2.221710 1.215654 2.545929 3.309449 3.249674 21 22 23 21 H 0.000000 22 O 2.698227 0.000000 23 O 4.044408 3.910515 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.469502 -0.329141 -0.813348 2 6 0 1.309445 -1.228414 -0.256220 3 6 0 1.115188 1.335112 0.382512 4 6 0 1.980937 1.110357 -0.842580 5 1 0 3.235678 -0.340205 0.024087 6 1 0 3.027878 -0.714792 -1.685840 7 1 0 2.737736 1.885345 -1.070419 8 1 0 1.391534 1.140935 -1.809631 9 6 0 1.461365 -0.952478 1.224894 10 6 0 1.478801 0.360497 1.507530 11 1 0 1.118278 2.345426 0.843710 12 1 0 1.374681 -2.293617 -0.561675 13 1 0 1.539172 -1.777410 1.935480 14 1 0 1.690977 0.777738 2.497086 15 6 0 -1.745459 0.980142 -0.016801 16 8 0 -2.317882 -0.145613 -0.646320 17 6 0 -1.413829 -1.219472 -0.317807 18 6 0 -0.058067 -0.658482 -0.648126 19 6 0 -0.252885 0.784827 -0.053254 20 1 0 -0.060820 -0.523970 -1.774092 21 1 0 -0.328760 1.354319 -1.098000 22 8 0 -2.505007 1.820184 0.427565 23 8 0 -1.901653 -2.043503 0.431068 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4105421 0.7709659 0.6300993 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.8992425933 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\endo_am1_optfreq no eigen v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997678 -0.066217 -0.012242 -0.010215 Ang= -7.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.345489208026E-01 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 0.9993 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 -0.020768165 -0.003024893 -0.012166382 2 6 -0.000597654 0.012077463 -0.009663653 3 6 -0.024690509 -0.022967633 -0.052578591 4 6 0.021723384 -0.015085055 0.021541002 5 1 -0.001138682 -0.005490843 0.011091015 6 1 0.015114075 0.001260894 -0.001498545 7 1 -0.018307969 0.001854808 -0.001574644 8 1 0.003079179 0.008023512 -0.003083967 9 6 0.004576307 -0.003197115 -0.004512330 10 6 -0.005608035 0.009353982 -0.000930864 11 1 0.010438063 0.005076967 0.005816009 12 1 -0.004255318 -0.000839384 0.002152365 13 1 -0.002225671 0.000005580 0.002171663 14 1 0.001283328 0.000645961 -0.001985430 15 6 -0.028776953 -0.010619804 -0.025701725 16 8 -0.007841756 0.002672903 -0.013039069 17 6 -0.013840987 0.013585992 -0.011084151 18 6 -0.001719756 -0.000982943 0.011104348 19 6 0.068875763 0.020332869 0.068603937 20 1 -0.002134024 -0.007291808 0.000627017 21 1 -0.005611079 0.007428322 -0.000197523 22 8 0.004475913 0.004719054 0.004966692 23 8 0.007950545 -0.017538831 0.009942828 ------------------------------------------------------------------- Cartesian Forces: Max 0.068875763 RMS 0.017065546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013300070 RMS 0.004167092 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- 0.00362 0.00774 0.00887 0.01112 0.01188 Eigenvalues --- 0.01492 0.01868 0.02216 0.02322 0.02762 Eigenvalues --- 0.03197 0.03294 0.03390 0.03720 0.04237 Eigenvalues --- 0.04279 0.04366 0.04572 0.04622 0.05188 Eigenvalues --- 0.05714 0.05906 0.06617 0.07225 0.07677 Eigenvalues --- 0.08563 0.08752 0.09227 0.10031 0.10260 Eigenvalues --- 0.10622 0.11168 0.13505 0.13854 0.16619 Eigenvalues --- 0.18130 0.19780 0.21593 0.24853 0.26191 Eigenvalues --- 0.27207 0.27713 0.29648 0.30808 0.30957 Eigenvalues --- 0.31627 0.32076 0.32972 0.33536 0.33733 Eigenvalues --- 0.35235 0.36279 0.36735 0.37344 0.38650 Eigenvalues --- 0.39310 0.40392 0.42116 0.52199 0.58155 Eigenvalues --- 0.70879 1.18072 1.19291 Eigenvectors required to have negative eigenvalues: D74 D72 D73 D52 D49 1 -0.34997 -0.31577 -0.31070 -0.26299 -0.25774 D46 D82 D71 D79 D65 1 -0.24859 0.21169 -0.20987 0.19020 -0.18354 RFO step: Lambda0=2.604173551D-02 Lambda=-3.57829919D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.819 Iteration 1 RMS(Cart)= 0.11027880 RMS(Int)= 0.01288752 Iteration 2 RMS(Cart)= 0.01338396 RMS(Int)= 0.00170796 Iteration 3 RMS(Cart)= 0.00022788 RMS(Int)= 0.00169091 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00169091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96682 -0.00259 0.00000 -0.03738 -0.03636 2.93046 R2 2.87320 0.00170 0.00000 -0.01348 -0.01185 2.86134 R3 2.14502 0.00087 0.00000 -0.00706 -0.00706 2.13796 R4 2.08877 0.00137 0.00000 0.01719 0.01719 2.10596 R5 2.86150 0.00074 0.00000 0.00418 0.00410 2.86559 R6 2.09769 0.00055 0.00000 0.00723 0.00723 2.10493 R7 2.89597 -0.00463 0.00000 -0.03358 -0.03412 2.86185 R8 2.86647 0.01330 0.00000 0.11947 0.12029 2.98676 R9 2.89551 -0.00037 0.00000 -0.01461 -0.01519 2.88032 R10 2.09874 0.00127 0.00000 0.00443 0.00443 2.10318 R11 2.90571 -0.00734 0.00000 -0.01520 -0.01533 2.89039 R12 2.09177 0.00510 0.00000 0.02515 0.02515 2.11692 R13 2.14092 0.00200 0.00000 -0.00203 -0.00203 2.13889 R14 2.53821 0.00317 0.00000 0.00674 0.00573 2.54394 R15 2.06275 0.00019 0.00000 -0.00021 -0.00021 2.06254 R16 2.06865 0.00014 0.00000 0.00088 0.00088 2.06953 R17 2.66665 0.00256 0.00000 0.00128 0.00330 2.66995 R18 2.84544 -0.00256 0.00000 0.00351 0.00303 2.84847 R19 2.29899 0.00151 0.00000 0.00066 0.00066 2.29964 R20 2.72436 0.00723 0.00000 0.03875 0.03996 2.76432 R21 2.84208 0.00110 0.00000 0.00704 0.00687 2.84895 R22 2.29725 0.00022 0.00000 -0.00384 -0.00384 2.29341 R23 2.97292 -0.00376 0.00000 -0.01349 -0.01708 2.95585 R24 2.14290 -0.00104 0.00000 -0.00291 -0.00291 2.14000 R25 2.25312 -0.00141 0.00000 0.00372 0.00372 2.25684 A1 1.88777 -0.00137 0.00000 -0.00404 -0.00564 1.88213 A2 1.80427 0.00279 0.00000 0.06297 0.06157 1.86584 A3 2.04152 -0.00013 0.00000 -0.02544 -0.02806 2.01346 A4 1.81348 0.00323 0.00000 0.06741 0.06564 1.87912 A5 2.06858 -0.00245 0.00000 -0.05466 -0.05599 2.01259 A6 1.81107 -0.00059 0.00000 -0.01363 -0.01178 1.79930 A7 1.74020 0.00452 0.00000 0.02204 0.02212 1.76232 A8 1.99169 -0.00351 0.00000 -0.04040 -0.03982 1.95187 A9 1.93434 -0.00093 0.00000 0.02519 0.02445 1.95878 A10 2.02430 -0.00078 0.00000 -0.00892 -0.00946 2.01485 A11 1.84616 -0.00114 0.00000 -0.01050 -0.01085 1.83531 A12 1.91659 0.00198 0.00000 0.01554 0.01626 1.93286 A13 1.94261 0.00086 0.00000 -0.02309 -0.02297 1.91964 A14 2.05849 0.00062 0.00000 -0.00488 -0.00388 2.05461 A15 1.79866 -0.00314 0.00000 -0.00878 -0.01103 1.78763 A16 1.84738 -0.00051 0.00000 -0.00605 -0.00731 1.84007 A17 1.76357 0.00301 0.00000 0.05559 0.05670 1.82027 A18 2.03278 -0.00033 0.00000 -0.00468 -0.00404 2.02874 A19 1.88405 -0.00109 0.00000 0.00007 -0.00025 1.88380 A20 2.03435 -0.00191 0.00000 -0.00751 -0.00914 2.02521 A21 2.04061 0.00018 0.00000 -0.04889 -0.04982 1.99079 A22 1.96976 -0.00497 0.00000 -0.06559 -0.06602 1.90374 A23 1.73260 0.00272 0.00000 0.05557 0.05329 1.78590 A24 1.96628 -0.00052 0.00000 -0.00848 -0.00790 1.95838 A25 2.10154 0.00077 0.00000 0.00813 0.00784 2.10938 A26 2.21535 -0.00024 0.00000 0.00032 -0.00001 2.21534 A27 2.05352 -0.00167 0.00000 -0.00584 -0.00633 2.04719 A28 2.05700 0.00020 0.00000 0.00065 0.00080 2.05780 A29 2.17162 0.00142 0.00000 0.00603 0.00618 2.17780 A30 1.86275 -0.00380 0.00000 0.00188 -0.00369 1.85906 A31 2.04941 0.00316 0.00000 0.01473 0.01722 2.06663 A32 2.37070 0.00060 0.00000 -0.01575 -0.01324 2.35746 A33 1.81131 0.00318 0.00000 0.00695 0.00547 1.81678 A34 1.81049 -0.00114 0.00000 -0.04570 -0.05036 1.76013 A35 1.97539 0.00350 0.00000 -0.01099 -0.01038 1.96500 A36 2.41868 -0.00147 0.00000 0.01623 0.01393 2.43261 A37 2.22626 -0.00535 0.00000 -0.05691 -0.05379 2.17247 A38 1.93371 0.00345 0.00000 0.04494 0.04535 1.97906 A39 1.87571 0.00039 0.00000 0.05603 0.05609 1.93180 A40 1.71886 0.00082 0.00000 -0.02305 -0.02654 1.69233 A41 1.83396 0.00225 0.00000 0.01144 0.01189 1.84585 A42 1.84038 -0.00114 0.00000 -0.04174 -0.04362 1.79676 A43 2.54751 -0.00686 0.00000 0.04384 0.05180 2.59931 A44 1.90214 -0.00086 0.00000 -0.03195 -0.03339 1.86874 A45 1.70521 0.00089 0.00000 -0.04725 -0.04669 1.65852 A46 1.82442 0.00626 0.00000 -0.00618 -0.01359 1.81083 A47 1.46678 0.00486 0.00000 0.00524 0.00731 1.47410 A48 1.68580 0.00413 0.00000 0.02375 0.02275 1.70855 A49 3.85381 -0.00606 0.00000 -0.06552 -0.06627 3.78754 A50 4.32785 -0.00371 0.00000 -0.06610 -0.06550 4.26235 D1 -1.38389 -0.00035 0.00000 0.00027 0.00105 -1.38285 D2 2.72982 -0.00059 0.00000 0.01724 0.01843 2.74825 D3 0.55539 0.00021 0.00000 0.00727 0.00828 0.56367 D4 0.53166 0.00396 0.00000 0.10131 0.10187 0.63353 D5 -1.63781 0.00372 0.00000 0.11829 0.11925 -1.51856 D6 2.47095 0.00452 0.00000 0.10831 0.10909 2.58004 D7 2.50905 0.00502 0.00000 0.11386 0.11343 2.62247 D8 0.33957 0.00477 0.00000 0.13084 0.13081 0.47038 D9 -1.83485 0.00557 0.00000 0.12086 0.12065 -1.71420 D10 0.65019 -0.00179 0.00000 -0.04838 -0.04871 0.60148 D11 2.98794 -0.00440 0.00000 -0.12645 -0.12754 2.86039 D12 -1.25908 -0.00581 0.00000 -0.14659 -0.14706 -1.40615 D13 1.07866 -0.00841 0.00000 -0.22466 -0.22590 0.85277 D14 3.02695 -0.00609 0.00000 -0.14900 -0.14713 2.87983 D15 -0.91848 -0.00869 0.00000 -0.22707 -0.22596 -1.14444 D16 0.90787 0.00221 0.00000 0.04465 0.04594 0.95381 D17 -2.23779 0.00239 0.00000 0.03650 0.03682 -2.20097 D18 3.05445 0.00062 0.00000 0.00564 0.00742 3.06186 D19 -0.09122 0.00080 0.00000 -0.00250 -0.00170 -0.09292 D20 -1.09990 0.00181 0.00000 0.01199 0.01416 -1.08574 D21 2.03762 0.00199 0.00000 0.00385 0.00503 2.04266 D22 3.13767 -0.00306 0.00000 0.06293 0.06638 -3.07913 D23 -1.06146 -0.00268 0.00000 0.02744 0.02800 -1.03346 D24 0.94077 -0.00202 0.00000 0.03273 0.03468 0.97545 D25 -1.27534 0.00118 0.00000 0.09352 0.09669 -1.17865 D26 0.80872 0.00157 0.00000 0.05802 0.05830 0.86702 D27 2.81095 0.00223 0.00000 0.06332 0.06499 2.87594 D28 0.92122 0.00070 0.00000 0.08524 0.08785 1.00907 D29 3.00527 0.00108 0.00000 0.04975 0.04947 3.05474 D30 -1.27568 0.00175 0.00000 0.05504 0.05615 -1.21953 D31 0.43297 0.00071 0.00000 0.04678 0.04697 0.47994 D32 -1.90149 0.00443 0.00000 0.10337 0.10333 -1.79816 D33 2.38830 0.00442 0.00000 0.11289 0.11247 2.50077 D34 2.57257 0.00125 0.00000 0.01418 0.01441 2.58697 D35 0.23810 0.00497 0.00000 0.07077 0.07077 0.30887 D36 -1.75528 0.00496 0.00000 0.08029 0.07991 -1.67538 D37 -1.44411 -0.00151 0.00000 -0.00357 -0.00341 -1.44752 D38 2.50461 0.00221 0.00000 0.05302 0.05296 2.55757 D39 0.51122 0.00220 0.00000 0.06253 0.06209 0.57332 D40 -0.95592 0.00119 0.00000 -0.00643 -0.00599 -0.96191 D41 2.23256 0.00204 0.00000 -0.02561 -0.02417 2.20839 D42 3.07037 0.00018 0.00000 0.02009 0.01917 3.08954 D43 -0.02433 0.00103 0.00000 0.00091 0.00099 -0.02334 D44 0.94394 -0.00061 0.00000 0.00246 0.00010 0.94403 D45 -2.15077 0.00024 0.00000 -0.01672 -0.01808 -2.16885 D46 -2.44241 -0.01103 0.00000 0.11188 0.11143 -2.33098 D47 0.88201 0.00254 0.00000 0.05970 0.05882 0.94082 D48 -0.85858 -0.00206 0.00000 0.05801 0.05655 -0.80203 D49 1.83074 -0.01198 0.00000 0.12025 0.12018 1.95092 D50 -1.12803 0.00158 0.00000 0.06807 0.06757 -1.06046 D51 -2.86862 -0.00302 0.00000 0.06638 0.06530 -2.80332 D52 -0.16032 -0.01313 0.00000 0.09438 0.09413 -0.06619 D53 -3.11909 0.00044 0.00000 0.04220 0.04152 -3.07757 D54 1.42351 -0.00416 0.00000 0.04052 0.03925 1.46276 D55 0.17484 0.00055 0.00000 -0.01003 -0.00947 0.16537 D56 -3.01702 -0.00040 0.00000 0.01034 0.00990 -3.00711 D57 -2.96236 0.00035 0.00000 -0.00126 0.00031 -2.96205 D58 0.12897 -0.00060 0.00000 0.01911 0.01968 0.14865 D59 0.57357 -0.00281 0.00000 -0.09531 -0.09481 0.47876 D60 -2.54448 -0.00124 0.00000 -0.12521 -0.12689 -2.67137 D61 -3.06139 0.01327 0.00000 0.13122 0.12824 -2.93314 D62 -0.09834 -0.00032 0.00000 0.18046 0.17865 0.08031 D63 1.56472 0.00467 0.00000 0.20688 0.20496 1.76968 D64 0.05022 0.01130 0.00000 0.17004 0.16886 0.21908 D65 3.01327 -0.00229 0.00000 0.21928 0.21927 -3.05065 D66 -1.60686 0.00270 0.00000 0.24570 0.24558 -1.36128 D67 -0.85119 0.00508 0.00000 -0.02734 -0.02386 -0.87504 D68 1.95539 0.00639 0.00000 -0.10405 -0.09978 1.85562 D69 2.91360 -0.00447 0.00000 0.13180 0.12968 3.04328 D70 0.73941 -0.00651 0.00000 0.13108 0.12776 0.86717 D71 -1.15612 -0.00613 0.00000 0.18041 0.18015 -0.97597 D72 0.24646 -0.00803 0.00000 0.25682 0.25748 0.50395 D73 -1.92773 -0.01007 0.00000 0.25610 0.25556 -1.67217 D74 2.45992 -0.00968 0.00000 0.30543 0.30796 2.76788 D75 0.28317 -0.00275 0.00000 -0.09765 -0.09815 0.18502 D76 -2.75310 0.00625 0.00000 -0.13452 -0.13442 -2.88753 D77 2.03739 -0.00042 0.00000 -0.14532 -0.14606 1.89133 D78 2.65180 -0.00668 0.00000 -0.15649 -0.15621 2.49560 D79 -0.38447 0.00233 0.00000 -0.19336 -0.19248 -0.57695 D80 -1.87716 -0.00435 0.00000 -0.20416 -0.20412 -2.08128 D81 -1.74109 -0.00428 0.00000 -0.16250 -0.16174 -1.90283 D82 1.50582 0.00472 0.00000 -0.19937 -0.19801 1.30781 D83 0.01313 -0.00195 0.00000 -0.21018 -0.20965 -0.19652 Item Value Threshold Converged? Maximum Force 0.013300 0.000450 NO RMS Force 0.004167 0.000300 NO Maximum Displacement 0.637796 0.001800 NO RMS Displacement 0.115509 0.001200 NO Predicted change in Energy=-3.563914D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.983284 -0.712529 1.517512 2 6 0 -0.650874 -1.436911 0.187270 3 6 0 -0.885809 1.160734 -0.139564 4 6 0 -0.604688 0.744955 1.359154 5 1 0 -2.105922 -0.763388 1.648182 6 1 0 -0.599182 -1.207162 2.439333 7 1 0 -1.033927 1.449603 2.116864 8 1 0 0.506374 0.819935 1.561665 9 6 0 -1.840357 -1.037217 -0.664119 10 6 0 -2.000898 0.298241 -0.719103 11 1 0 -1.192314 2.212411 -0.336274 12 1 0 -0.514701 -2.532524 0.334970 13 1 0 -2.451524 -1.792230 -1.161806 14 1 0 -2.858383 0.806175 -1.173054 15 6 0 1.489954 0.953221 -1.834774 16 8 0 2.122558 -0.285853 -2.081206 17 6 0 1.069168 -1.275049 -1.853863 18 6 0 0.553065 -0.835549 -0.507264 19 6 0 0.376082 0.678707 -0.857013 20 1 0 1.452294 -0.833544 0.181067 21 1 0 1.133085 1.123564 -0.047491 22 8 0 1.919323 1.944156 -2.395651 23 8 0 0.653883 -1.759383 -2.886254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550732 0.000000 3 C 2.502902 2.628645 0.000000 4 C 1.514157 2.477092 1.580525 0.000000 5 H 1.131361 2.169115 2.896025 2.147636 0.000000 6 H 1.114428 2.264342 3.512805 2.231048 1.758727 7 H 2.244238 3.493140 2.279661 1.120223 2.503231 8 H 2.137633 2.884707 2.224522 1.131853 3.055894 9 C 2.366329 1.516406 2.453021 2.965915 2.343554 10 C 2.656999 2.377988 1.524199 2.543248 2.596560 11 H 3.469220 3.726231 1.112952 2.318018 3.691629 12 H 2.220440 1.113879 3.742066 3.434955 2.717784 13 H 3.240405 2.277850 3.495202 4.025338 3.012306 14 H 3.614084 3.428558 2.254963 3.390423 3.314980 15 C 4.486586 3.792696 2.925927 3.825190 5.292264 16 O 4.772743 3.763355 3.861717 4.509602 5.658305 17 C 3.986873 2.674129 3.562835 4.147974 4.754715 18 C 2.544645 1.514424 2.488113 2.705901 3.423647 19 C 3.069492 2.573131 1.529527 2.424396 3.809985 20 H 2.780786 2.188014 3.089770 2.847933 3.849448 21 H 3.209282 3.129481 2.021334 2.267565 4.114251 22 O 5.549409 4.970815 3.684079 4.680521 6.315534 23 O 4.813457 3.354538 4.294419 5.087160 5.400892 6 7 8 9 10 6 H 0.000000 7 H 2.711345 0.000000 8 H 2.470157 1.754211 0.000000 9 C 3.346761 3.816867 3.729648 0.000000 10 C 3.769186 3.209888 3.429356 1.346197 0.000000 11 H 4.444015 2.573878 2.902878 3.329793 2.112915 12 H 2.488386 4.393413 3.712997 2.234163 3.366465 13 H 4.091659 4.823768 4.794774 1.091449 2.183831 14 H 4.712414 3.816569 4.335950 2.166445 1.095147 15 C 5.224915 4.715063 3.538501 4.052561 3.722871 16 O 5.356486 5.531636 4.135858 4.275205 4.381710 17 C 4.606466 5.254847 4.046174 3.152362 3.631560 18 C 3.185624 3.824462 2.650145 2.407019 2.802335 19 C 3.920910 3.380289 2.426298 2.809663 2.411184 20 H 3.073746 3.891191 2.352617 3.405492 3.743766 21 H 3.823261 3.080045 1.753380 3.727005 3.309694 22 O 6.296883 5.415631 4.349786 5.101174 4.570337 23 O 5.498817 6.178793 5.143794 3.417695 3.997277 11 12 13 14 15 11 H 0.000000 12 H 4.839848 0.000000 13 H 4.278348 2.557276 0.000000 14 H 2.335270 4.349010 2.630089 0.000000 15 C 3.320485 4.569119 4.850324 4.400855 0.000000 16 O 4.502720 4.223810 4.902723 5.179482 1.412877 17 C 4.424901 2.980079 3.625147 4.496737 2.267733 18 C 3.516482 2.174673 3.220437 3.844022 2.416557 19 C 2.254614 3.539254 3.767464 3.252368 1.507344 20 H 4.066870 2.603707 4.238182 4.806689 2.693986 21 H 2.583885 4.028456 4.753207 4.159260 1.830506 22 O 3.741026 5.781126 5.881093 5.061246 1.216919 23 O 5.068134 3.512780 3.552233 4.674735 3.027019 16 17 18 19 20 16 O 0.000000 17 C 1.462814 0.000000 18 C 2.289710 1.507598 0.000000 19 C 2.340769 2.300269 1.564167 0.000000 20 H 2.422209 2.117227 1.132438 2.126674 0.000000 21 H 2.664865 3.003400 2.094264 1.194268 1.996097 22 O 2.261221 3.373363 3.627593 2.519992 3.817486 23 O 2.230784 1.213619 2.554061 3.184223 3.301983 21 22 23 21 H 0.000000 22 O 2.608715 0.000000 23 O 4.074260 3.944392 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.455420 -0.073474 -0.909040 2 6 0 1.357923 -1.089079 -0.498168 3 6 0 1.009400 1.251863 0.645639 4 6 0 1.922332 1.318512 -0.642837 5 1 0 3.335123 -0.242198 -0.217931 6 1 0 2.895686 -0.229680 -1.920827 7 1 0 2.682976 2.140628 -0.621679 8 1 0 1.284578 1.602318 -1.533800 9 6 0 1.538512 -1.115967 1.007207 10 6 0 1.467250 0.113778 1.550249 11 1 0 0.969744 2.151877 1.299143 12 1 0 1.486097 -2.068455 -1.013067 13 1 0 1.692092 -2.058400 1.535879 14 1 0 1.687167 0.348037 2.597200 15 6 0 -1.825261 0.910339 0.006024 16 8 0 -2.306940 -0.246658 -0.646329 17 6 0 -1.305651 -1.269201 -0.343586 18 6 0 -0.037959 -0.545148 -0.719826 19 6 0 -0.326279 0.769031 0.077936 20 1 0 -0.175553 -0.223501 -1.796872 21 1 0 -0.326594 1.525265 -0.846394 22 8 0 -2.629097 1.753227 0.358557 23 8 0 -1.697144 -2.077797 0.472366 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4138090 0.7758974 0.6346158 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2650885313 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\endo_am1_optfreq no eigen v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998238 -0.054548 -0.002724 -0.023181 Ang= -6.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.313894188027E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9993 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 -0.007221252 0.000128631 0.001091795 2 6 -0.012162779 0.001811824 -0.010107332 3 6 -0.025109831 -0.021776026 -0.021490547 4 6 0.004821743 0.010459674 -0.008912060 5 1 0.001337154 -0.001610966 0.001898459 6 1 0.010887424 0.002109815 -0.004379854 7 1 -0.010024677 -0.005705331 -0.007896763 8 1 -0.003476126 0.002022085 0.003210607 9 6 0.002392732 0.002814663 -0.001535820 10 6 -0.001168742 0.002761596 0.001109572 11 1 0.011196873 0.003854287 0.008555114 12 1 -0.002729905 -0.000518505 -0.000771194 13 1 -0.001979811 -0.000039936 0.002840901 14 1 0.001479641 -0.000190398 -0.002329705 15 6 -0.026215922 -0.016972095 -0.033227983 16 8 -0.008933097 0.007468615 -0.014996449 17 6 -0.001967557 0.030193259 -0.006355264 18 6 0.008255085 -0.010617081 0.001864753 19 6 0.054131412 0.022690390 0.081038486 20 1 -0.003034853 -0.012630106 0.004141896 21 1 -0.000895295 0.005715313 -0.005350600 22 8 0.003851526 0.000710485 0.004257052 23 8 0.006566258 -0.022680193 0.007344939 ------------------------------------------------------------------- Cartesian Forces: Max 0.081038486 RMS 0.015793199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014653689 RMS 0.003862700 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- 0.00411 0.00769 0.00881 0.01113 0.01266 Eigenvalues --- 0.01489 0.01869 0.02215 0.02298 0.02778 Eigenvalues --- 0.03217 0.03321 0.03419 0.03715 0.04247 Eigenvalues --- 0.04281 0.04367 0.04609 0.04684 0.05224 Eigenvalues --- 0.05692 0.06080 0.06570 0.07156 0.07902 Eigenvalues --- 0.08544 0.08808 0.09237 0.10209 0.10431 Eigenvalues --- 0.10653 0.11121 0.13173 0.13891 0.16301 Eigenvalues --- 0.18374 0.19822 0.21526 0.25169 0.26151 Eigenvalues --- 0.27065 0.27813 0.29678 0.30817 0.30956 Eigenvalues --- 0.31620 0.32006 0.32988 0.33631 0.33745 Eigenvalues --- 0.35225 0.35928 0.36350 0.37205 0.38757 Eigenvalues --- 0.39407 0.40598 0.42155 0.52251 0.57981 Eigenvalues --- 0.70984 1.18074 1.19260 Eigenvectors required to have negative eigenvalues: D52 D74 D72 D49 D46 1 0.31541 0.30335 0.30039 0.29822 0.29522 D73 D65 D82 D76 D66 1 0.28989 0.22462 -0.19678 -0.18722 0.17889 RFO step: Lambda0=3.239620613D-02 Lambda=-2.77610495D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13189271 RMS(Int)= 0.02510752 Iteration 2 RMS(Cart)= 0.02598550 RMS(Int)= 0.00247077 Iteration 3 RMS(Cart)= 0.00103426 RMS(Int)= 0.00220342 Iteration 4 RMS(Cart)= 0.00000231 RMS(Int)= 0.00220342 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00220342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93046 0.00055 0.00000 -0.00068 -0.00181 2.92865 R2 2.86134 0.00206 0.00000 0.01785 0.01799 2.87934 R3 2.13796 -0.00104 0.00000 -0.00929 -0.00929 2.12867 R4 2.10596 -0.00081 0.00000 -0.00241 -0.00241 2.10355 R5 2.86559 -0.00277 0.00000 -0.00455 -0.00261 2.86299 R6 2.10493 0.00007 0.00000 -0.00033 -0.00033 2.10460 R7 2.86185 0.00332 0.00000 0.00405 0.00268 2.86452 R8 2.98676 -0.01465 0.00000 -0.11116 -0.11011 2.87665 R9 2.88032 -0.00076 0.00000 -0.00699 -0.00829 2.87203 R10 2.10318 -0.00095 0.00000 0.00556 0.00556 2.10874 R11 2.89039 -0.00107 0.00000 0.00169 0.00278 2.89317 R12 2.11692 -0.00509 0.00000 -0.01999 -0.01999 2.09692 R13 2.13889 -0.00270 0.00000 -0.01035 -0.01035 2.12854 R14 2.54394 -0.00215 0.00000 -0.00729 -0.00677 2.53717 R15 2.06254 -0.00016 0.00000 0.00017 0.00017 2.06271 R16 2.06953 -0.00028 0.00000 0.00053 0.00053 2.07005 R17 2.66995 -0.00175 0.00000 -0.02418 -0.02258 2.64737 R18 2.84847 0.00163 0.00000 0.01979 0.01978 2.86825 R19 2.29964 -0.00002 0.00000 0.00331 0.00331 2.30295 R20 2.76432 0.00145 0.00000 0.02713 0.02731 2.79163 R21 2.84895 0.00177 0.00000 0.00952 0.01018 2.85913 R22 2.29341 0.00056 0.00000 -0.00100 -0.00100 2.29241 R23 2.95585 0.00058 0.00000 0.01901 0.01595 2.97180 R24 2.14000 0.00009 0.00000 0.00079 0.00079 2.14079 R25 2.25684 -0.00207 0.00000 0.00864 0.00864 2.26548 A1 1.88213 0.00229 0.00000 0.03842 0.03169 1.91382 A2 1.86584 -0.00170 0.00000 -0.02587 -0.02586 1.83998 A3 2.01346 -0.00163 0.00000 -0.02940 -0.02590 1.98756 A4 1.87912 -0.00116 0.00000 0.00724 0.00956 1.88868 A5 2.01259 -0.00094 0.00000 -0.04677 -0.04466 1.96793 A6 1.79930 0.00298 0.00000 0.05930 0.05868 1.85797 A7 1.76232 -0.00230 0.00000 -0.00787 -0.00811 1.75421 A8 1.95187 0.00283 0.00000 0.00710 0.00862 1.96049 A9 1.95878 -0.00241 0.00000 -0.00950 -0.01082 1.94797 A10 2.01485 -0.00034 0.00000 -0.01358 -0.01393 2.00092 A11 1.83531 0.00257 0.00000 0.01604 0.01493 1.85023 A12 1.93286 -0.00059 0.00000 0.00635 0.00752 1.94037 A13 1.91964 0.00028 0.00000 -0.02037 -0.02281 1.89683 A14 2.05461 -0.00248 0.00000 -0.00982 -0.00830 2.04632 A15 1.78763 0.00106 0.00000 0.03994 0.03732 1.82495 A16 1.84007 0.00152 0.00000 -0.00479 -0.00426 1.83581 A17 1.82027 -0.00005 0.00000 0.03198 0.03386 1.85413 A18 2.02874 -0.00012 0.00000 -0.03290 -0.03221 1.99653 A19 1.88380 0.00017 0.00000 0.02717 0.02409 1.90789 A20 2.02521 -0.00084 0.00000 -0.03831 -0.03810 1.98711 A21 1.99079 -0.00092 0.00000 -0.03744 -0.03565 1.95514 A22 1.90374 0.00314 0.00000 0.07123 0.07241 1.97616 A23 1.78590 0.00034 0.00000 0.03709 0.03574 1.82163 A24 1.95838 -0.00060 0.00000 0.00233 0.00249 1.96087 A25 2.10938 0.00029 0.00000 -0.00337 -0.00349 2.10589 A26 2.21534 0.00031 0.00000 0.00120 0.00108 2.21642 A27 2.04719 0.00219 0.00000 0.00774 0.00485 2.05204 A28 2.05780 -0.00095 0.00000 -0.00358 -0.00225 2.05555 A29 2.17780 -0.00124 0.00000 -0.00358 -0.00224 2.17556 A30 1.85906 0.00152 0.00000 0.03209 0.02430 1.88336 A31 2.06663 -0.00114 0.00000 0.00495 0.00284 2.06947 A32 2.35746 -0.00038 0.00000 -0.03838 -0.03938 2.31808 A33 1.81678 0.00100 0.00000 0.01061 0.00826 1.82504 A34 1.76013 0.00257 0.00000 -0.02389 -0.02942 1.73071 A35 1.96500 -0.00172 0.00000 -0.05693 -0.05775 1.90725 A36 2.43261 0.00048 0.00000 0.01026 0.00567 2.43828 A37 2.17247 0.00004 0.00000 0.02318 0.02353 2.19600 A38 1.97906 -0.00302 0.00000 -0.00269 -0.00252 1.97654 A39 1.93180 0.00050 0.00000 0.00089 0.00200 1.93380 A40 1.69233 0.00174 0.00000 -0.01992 -0.02175 1.67058 A41 1.84585 -0.00049 0.00000 -0.03127 -0.03059 1.81526 A42 1.79676 0.00167 0.00000 0.03079 0.02998 1.82673 A43 2.59931 -0.00417 0.00000 0.05913 0.06198 2.66129 A44 1.86874 0.00245 0.00000 0.00418 0.00155 1.87030 A45 1.65852 0.00113 0.00000 -0.03932 -0.03520 1.62332 A46 1.81083 0.00077 0.00000 -0.05209 -0.05950 1.75133 A47 1.47410 0.00351 0.00000 -0.05728 -0.05081 1.42329 A48 1.70855 0.00444 0.00000 0.02337 0.02283 1.73138 A49 3.78754 0.00332 0.00000 0.09840 0.09650 3.88405 A50 4.26235 0.00017 0.00000 0.01105 0.01128 4.27363 D1 -1.38285 0.00275 0.00000 0.10062 0.10143 -1.28142 D2 2.74825 0.00315 0.00000 0.11798 0.11862 2.86687 D3 0.56367 0.00361 0.00000 0.11137 0.11034 0.67401 D4 0.63353 0.00167 0.00000 0.11488 0.11459 0.74812 D5 -1.51856 0.00207 0.00000 0.13223 0.13178 -1.38678 D6 2.58004 0.00252 0.00000 0.12562 0.12350 2.70354 D7 2.62247 0.00335 0.00000 0.15510 0.15590 2.77837 D8 0.47038 0.00375 0.00000 0.17246 0.17310 0.64348 D9 -1.71420 0.00420 0.00000 0.16585 0.16481 -1.54939 D10 0.60148 -0.00304 0.00000 -0.15652 -0.15930 0.44218 D11 2.86039 -0.00485 0.00000 -0.21531 -0.21712 2.64327 D12 -1.40615 -0.00162 0.00000 -0.14932 -0.15020 -1.55634 D13 0.85277 -0.00342 0.00000 -0.20812 -0.20802 0.64474 D14 2.87983 -0.00402 0.00000 -0.20138 -0.20331 2.67652 D15 -1.14444 -0.00582 0.00000 -0.26017 -0.26113 -1.40558 D16 0.95381 -0.00103 0.00000 0.02902 0.02800 0.98181 D17 -2.20097 -0.00116 0.00000 0.04137 0.04023 -2.16075 D18 3.06186 0.00070 0.00000 0.02550 0.02618 3.08804 D19 -0.09292 0.00057 0.00000 0.03784 0.03840 -0.05452 D20 -1.08574 0.00162 0.00000 0.03691 0.03790 -1.04784 D21 2.04266 0.00149 0.00000 0.04925 0.05013 2.09279 D22 -3.07913 0.00304 0.00000 0.06959 0.07396 -3.00517 D23 -1.03346 0.00264 0.00000 0.05699 0.05889 -0.97457 D24 0.97545 0.00319 0.00000 0.09450 0.09640 1.07185 D25 -1.17865 0.00068 0.00000 0.06482 0.06764 -1.11100 D26 0.86702 0.00028 0.00000 0.05222 0.05257 0.91960 D27 2.87594 0.00084 0.00000 0.08973 0.09008 2.96602 D28 1.00907 0.00160 0.00000 0.06251 0.06501 1.07408 D29 3.05474 0.00120 0.00000 0.04991 0.04994 3.10468 D30 -1.21953 0.00175 0.00000 0.08742 0.08745 -1.13208 D31 0.47994 0.00253 0.00000 0.14206 0.14165 0.62159 D32 -1.79816 0.00426 0.00000 0.20094 0.20047 -1.59769 D33 2.50077 0.00236 0.00000 0.13102 0.13038 2.63115 D34 2.58697 0.00299 0.00000 0.11153 0.11188 2.69885 D35 0.30887 0.00472 0.00000 0.17041 0.17069 0.47957 D36 -1.67538 0.00282 0.00000 0.10048 0.10060 -1.57478 D37 -1.44752 0.00198 0.00000 0.09479 0.09472 -1.35280 D38 2.55757 0.00371 0.00000 0.15367 0.15354 2.71111 D39 0.57332 0.00181 0.00000 0.08375 0.08344 0.65676 D40 -0.96191 -0.00132 0.00000 -0.03162 -0.02932 -0.99123 D41 2.20839 -0.00121 0.00000 -0.05272 -0.05087 2.15752 D42 3.08954 0.00054 0.00000 -0.00335 -0.00254 3.08700 D43 -0.02334 0.00065 0.00000 -0.02445 -0.02410 -0.04744 D44 0.94403 -0.00004 0.00000 0.02081 0.01979 0.96382 D45 -2.16885 0.00007 0.00000 -0.00029 -0.00177 -2.17062 D46 -2.33098 -0.01080 0.00000 0.23868 0.24053 -2.09045 D47 0.94082 0.00321 0.00000 0.07602 0.07581 1.01663 D48 -0.80203 -0.00220 0.00000 0.06361 0.06301 -0.73902 D49 1.95092 -0.01150 0.00000 0.23420 0.23725 2.18817 D50 -1.06046 0.00252 0.00000 0.07154 0.07253 -0.98793 D51 -2.80332 -0.00289 0.00000 0.05913 0.05973 -2.74359 D52 -0.06619 -0.01327 0.00000 0.23577 0.23734 0.17114 D53 -3.07757 0.00074 0.00000 0.07311 0.07261 -3.00496 D54 1.46276 -0.00467 0.00000 0.06070 0.05981 1.52257 D55 0.16537 -0.00251 0.00000 -0.06417 -0.06435 0.10102 D56 -3.00711 -0.00262 0.00000 -0.04145 -0.04116 -3.04827 D57 -2.96205 -0.00238 0.00000 -0.07738 -0.07748 -3.03953 D58 0.14865 -0.00248 0.00000 -0.05466 -0.05428 0.09436 D59 0.47876 -0.00080 0.00000 -0.15067 -0.14944 0.32932 D60 -2.67137 -0.00087 0.00000 -0.28240 -0.28740 -2.95877 D61 -2.93314 0.01016 0.00000 0.04203 0.03768 -2.89547 D62 0.08031 -0.00355 0.00000 0.20388 0.19933 0.27964 D63 1.76968 0.00180 0.00000 0.21810 0.21839 1.98808 D64 0.21908 0.01025 0.00000 0.20567 0.20272 0.42180 D65 -3.05065 -0.00347 0.00000 0.36752 0.36438 -2.68627 D66 -1.36128 0.00189 0.00000 0.38174 0.38344 -0.97784 D67 -0.87504 0.00509 0.00000 0.04013 0.04139 -0.83366 D68 1.85562 0.00728 0.00000 -0.05847 -0.05332 1.80230 D69 3.04328 -0.00941 0.00000 0.08389 0.08037 3.12366 D70 0.86717 -0.00692 0.00000 0.09142 0.08953 0.95670 D71 -0.97597 -0.00916 0.00000 0.07175 0.07058 -0.90539 D72 0.50395 -0.01199 0.00000 0.26394 0.26328 0.76722 D73 -1.67217 -0.00950 0.00000 0.27147 0.27243 -1.39974 D74 2.76788 -0.01174 0.00000 0.25180 0.25349 3.02136 D75 0.18502 -0.00101 0.00000 -0.09666 -0.09885 0.08617 D76 -2.88753 0.00688 0.00000 -0.19023 -0.18410 -3.07163 D77 1.89133 0.00209 0.00000 -0.12997 -0.12849 1.76284 D78 2.49560 -0.00144 0.00000 -0.08365 -0.08654 2.40906 D79 -0.57695 0.00645 0.00000 -0.17722 -0.17179 -0.74874 D80 -2.08128 0.00166 0.00000 -0.11696 -0.11617 -2.19745 D81 -1.90283 -0.00113 0.00000 -0.11571 -0.11917 -2.02200 D82 1.30781 0.00677 0.00000 -0.20928 -0.20442 1.10339 D83 -0.19652 0.00198 0.00000 -0.14902 -0.14880 -0.34532 Item Value Threshold Converged? Maximum Force 0.014654 0.000450 NO RMS Force 0.003863 0.000300 NO Maximum Displacement 0.854453 0.001800 NO RMS Displacement 0.147447 0.001200 NO Predicted change in Energy= 1.090530D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.893448 -0.672076 1.514672 2 6 0 -0.636306 -1.448696 0.198412 3 6 0 -0.905245 1.134800 -0.190672 4 6 0 -0.678221 0.818096 1.280864 5 1 0 -1.982025 -0.837549 1.752366 6 1 0 -0.318214 -1.058712 2.385720 7 1 0 -1.284306 1.468624 1.944779 8 1 0 0.383864 0.991017 1.613720 9 6 0 -1.877339 -1.078527 -0.587792 10 6 0 -2.025769 0.250085 -0.711764 11 1 0 -1.211821 2.176530 -0.447640 12 1 0 -0.504266 -2.541066 0.370558 13 1 0 -2.536794 -1.852867 -0.983996 14 1 0 -2.893065 0.740061 -1.167480 15 6 0 1.615194 0.898903 -1.727268 16 8 0 2.103000 -0.348817 -2.136952 17 6 0 0.959459 -1.268614 -1.967813 18 6 0 0.534357 -0.870269 -0.571484 19 6 0 0.373040 0.661709 -0.887899 20 1 0 1.488349 -0.938817 0.035610 21 1 0 1.081670 1.110057 -0.031135 22 8 0 2.292102 1.888951 -1.943493 23 8 0 0.469710 -1.502460 -3.052732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549775 0.000000 3 C 2.484580 2.626436 0.000000 4 C 1.523680 2.512330 1.522255 0.000000 5 H 1.126445 2.144582 2.970693 2.159486 0.000000 6 H 1.113151 2.244456 3.434224 2.207424 1.793966 7 H 2.218187 3.461279 2.194374 1.109644 2.417078 8 H 2.099336 2.999340 2.222230 1.126375 2.993377 9 C 2.356607 1.515027 2.449793 2.920092 2.354861 10 C 2.662620 2.375896 1.519813 2.471657 2.693845 11 H 3.473698 3.727044 1.115895 2.262255 3.810238 12 H 2.225665 1.113706 3.740021 3.484664 2.644832 13 H 3.215306 2.274488 3.495349 3.964584 2.970912 14 H 3.631327 3.427722 2.249756 3.302425 3.441562 15 C 4.389924 3.780042 2.961315 3.783536 5.297462 16 O 4.734719 3.763969 3.877973 4.558327 5.661545 17 C 3.989590 2.696558 3.523032 4.194074 4.762129 18 C 2.535736 1.515840 2.497554 2.784263 3.425424 19 C 3.025776 2.579275 1.530997 2.415189 3.842539 20 H 2.816333 2.191036 3.174963 3.054738 3.873113 21 H 3.076785 3.090526 1.993463 2.214452 4.044783 22 O 5.354017 4.929830 3.723460 4.512874 6.273862 23 O 4.838276 3.434545 4.127593 5.048047 5.435262 6 7 8 9 10 6 H 0.000000 7 H 2.741384 0.000000 8 H 2.300062 1.766494 0.000000 9 C 3.357534 3.640547 3.773951 0.000000 10 C 3.771352 3.015266 3.429750 1.342613 0.000000 11 H 4.392408 2.496008 2.863714 3.325349 2.107952 12 H 2.508558 4.377699 3.848355 2.223238 3.358112 13 H 4.111905 4.602038 4.833844 1.091540 2.181207 14 H 4.742433 3.578417 4.305383 2.162174 1.095425 15 C 4.948433 4.713344 3.561862 4.172100 3.835208 16 O 5.178879 5.606913 4.337987 4.333068 4.408694 17 C 4.541999 5.275920 4.273712 3.160383 3.577107 18 C 3.083414 3.887099 2.874396 2.420727 2.798056 19 C 3.762215 3.379641 2.523224 2.860540 2.440233 20 H 2.966658 4.138637 2.726642 3.425786 3.784320 21 H 3.536159 3.103329 1.790713 3.722298 3.295297 22 O 5.851885 5.299626 4.135387 5.294156 4.779858 23 O 5.513120 6.072810 5.291556 3.429911 3.844341 11 12 13 14 15 11 H 0.000000 12 H 4.840019 0.000000 13 H 4.275426 2.537638 0.000000 14 H 2.325553 4.340244 2.623713 0.000000 15 C 3.355859 4.552622 5.036238 4.545656 0.000000 16 O 4.496576 4.229822 5.011902 5.204441 1.400929 17 C 4.346769 3.038026 3.678727 4.417833 2.277274 18 C 3.513895 2.181225 3.250790 3.833484 2.373608 19 C 2.236133 3.551218 3.847006 3.278985 1.517810 20 H 4.150883 2.578741 4.251689 4.843846 2.549715 21 H 2.563384 4.000906 4.772855 4.150505 1.790559 22 O 3.820700 5.727090 6.183855 5.367318 1.218669 23 O 4.811342 3.707593 3.666267 4.459969 2.972462 16 17 18 19 20 16 O 0.000000 17 C 1.477268 0.000000 18 C 2.276674 1.512985 0.000000 19 C 2.360945 2.288286 1.572609 0.000000 20 H 2.333650 2.098140 1.132856 2.158349 0.000000 21 H 2.757879 3.069810 2.124434 1.198840 2.089912 22 O 2.254062 3.427353 3.547587 2.510618 3.543888 23 O 2.199360 1.213090 2.561334 3.062593 3.300481 21 22 23 21 H 0.000000 22 O 2.393519 0.000000 23 O 4.041013 4.006644 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.341438 0.187721 -1.037432 2 6 0 1.352406 -0.968203 -0.741706 3 6 0 0.998459 1.093479 0.846487 4 6 0 1.860675 1.461264 -0.352921 5 1 0 3.314628 -0.121674 -0.561980 6 1 0 2.552269 0.334368 -2.120552 7 1 0 2.678368 2.159597 -0.079027 8 1 0 1.290851 2.001079 -1.160769 9 6 0 1.686528 -1.253631 0.708190 10 6 0 1.563239 -0.165075 1.484371 11 1 0 0.932825 1.837277 1.675750 12 1 0 1.493837 -1.832497 -1.429699 13 1 0 1.986776 -2.254557 1.023561 14 1 0 1.834200 -0.122392 2.544897 15 6 0 -1.851141 0.865074 0.073831 16 8 0 -2.344509 -0.286504 -0.553112 17 6 0 -1.293431 -1.303112 -0.343196 18 6 0 -0.085681 -0.489086 -0.752859 19 6 0 -0.352027 0.698460 0.243080 20 1 0 -0.364739 -0.077724 -1.770833 21 1 0 -0.341185 1.608838 -0.536862 22 8 0 -2.601265 1.813704 0.224060 23 8 0 -1.641802 -2.063908 0.535107 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4128206 0.7820864 0.6340594 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7299435950 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\endo_am1_optfreq no eigen v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998493 -0.052679 -0.013673 -0.007066 Ang= -6.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.164062811994E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9997 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 -0.004267266 -0.004702555 0.000466302 2 6 -0.010464165 0.006270006 -0.011458057 3 6 -0.026035467 -0.008171494 -0.049774649 4 6 0.007291900 -0.006609144 0.016027606 5 1 0.001011965 -0.001294913 0.005362809 6 1 0.005445795 0.000518652 -0.002816865 7 1 -0.009093111 -0.000760888 0.000099281 8 1 0.000403146 0.008121109 -0.001178175 9 6 0.003999273 -0.000755715 -0.004498501 10 6 -0.004855470 0.004108951 -0.003461315 11 1 0.009804843 0.005106181 0.007210427 12 1 -0.001488824 -0.000194945 0.000382691 13 1 -0.001156908 0.000208700 0.001633182 14 1 0.000899899 -0.000222633 -0.001917415 15 6 -0.019626023 -0.007949714 -0.036761108 16 8 -0.004283930 0.008752990 -0.009321369 17 6 0.000562639 0.043739437 -0.004627015 18 6 0.001890288 -0.014986826 0.000684420 19 6 0.057360691 0.010214049 0.089293514 20 1 -0.005038273 -0.009079105 0.006855541 21 1 -0.002046133 0.000215452 -0.001383401 22 8 0.000572707 0.000617046 -0.003344330 23 8 -0.000887575 -0.033144642 0.002526426 ------------------------------------------------------------------- Cartesian Forces: Max 0.089293514 RMS 0.017521273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015334239 RMS 0.003975055 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- 0.00444 0.00689 0.00969 0.01106 0.01265 Eigenvalues --- 0.01493 0.01863 0.02232 0.02303 0.02778 Eigenvalues --- 0.03199 0.03291 0.03430 0.03704 0.04237 Eigenvalues --- 0.04274 0.04369 0.04596 0.04691 0.05206 Eigenvalues --- 0.05659 0.06073 0.06516 0.07125 0.07627 Eigenvalues --- 0.08481 0.08802 0.09233 0.10199 0.10377 Eigenvalues --- 0.10652 0.10942 0.12466 0.13971 0.15738 Eigenvalues --- 0.18409 0.19789 0.21343 0.25244 0.26088 Eigenvalues --- 0.27065 0.27917 0.29743 0.30703 0.30954 Eigenvalues --- 0.31597 0.31934 0.32997 0.33594 0.33749 Eigenvalues --- 0.34908 0.35611 0.36340 0.37300 0.38846 Eigenvalues --- 0.39517 0.40715 0.42164 0.52315 0.57796 Eigenvalues --- 0.71116 1.18101 1.19224 Eigenvectors required to have negative eigenvalues: D49 D52 D46 D15 D13 1 -0.25657 -0.25070 -0.24890 0.21255 0.19431 D11 D33 D32 D36 D35 1 0.18094 -0.17514 -0.17447 -0.16210 -0.16143 RFO step: Lambda0=1.988843536D-02 Lambda=-3.85717270D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.946 Iteration 1 RMS(Cart)= 0.10227996 RMS(Int)= 0.02870500 Iteration 2 RMS(Cart)= 0.02616261 RMS(Int)= 0.00189761 Iteration 3 RMS(Cart)= 0.00099512 RMS(Int)= 0.00158702 Iteration 4 RMS(Cart)= 0.00000080 RMS(Int)= 0.00158702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92865 0.00452 0.00000 -0.00717 -0.00685 2.92180 R2 2.87934 0.00454 0.00000 0.02111 0.02203 2.90137 R3 2.12867 0.00034 0.00000 -0.00848 -0.00848 2.12019 R4 2.10355 0.00043 0.00000 0.00600 0.00600 2.10955 R5 2.86299 -0.00029 0.00000 -0.00792 -0.00713 2.85585 R6 2.10460 0.00007 0.00000 0.00488 0.00488 2.10948 R7 2.86452 -0.00076 0.00000 -0.02457 -0.02514 2.83938 R8 2.87665 0.01192 0.00000 0.06613 0.06672 2.94337 R9 2.87203 0.00251 0.00000 -0.01825 -0.01799 2.85404 R10 2.10874 0.00041 0.00000 0.00161 0.00161 2.11034 R11 2.89317 0.00018 0.00000 0.00580 0.00479 2.89796 R12 2.09692 0.00458 0.00000 0.02511 0.02511 2.12203 R13 2.12854 0.00128 0.00000 -0.01260 -0.01260 2.11594 R14 2.53717 0.00087 0.00000 -0.00110 0.00005 2.53722 R15 2.06271 -0.00004 0.00000 0.00138 0.00138 2.06410 R16 2.07005 -0.00001 0.00000 0.00028 0.00028 2.07033 R17 2.64737 -0.00171 0.00000 -0.01123 -0.01082 2.63655 R18 2.86825 0.00520 0.00000 0.03269 0.03197 2.90022 R19 2.30295 0.00141 0.00000 0.00316 0.00316 2.30611 R20 2.79163 0.00483 0.00000 0.01942 0.02007 2.81170 R21 2.85913 0.00063 0.00000 -0.01128 -0.01034 2.84879 R22 2.29241 0.00449 0.00000 0.00339 0.00339 2.29580 R23 2.97180 -0.00130 0.00000 -0.01444 -0.01789 2.95391 R24 2.14079 -0.00002 0.00000 0.00493 0.00493 2.14572 R25 2.26548 -0.00212 0.00000 -0.01123 -0.01123 2.25425 A1 1.91382 0.00052 0.00000 0.04049 0.03368 1.94750 A2 1.83998 0.00101 0.00000 0.00024 0.00157 1.84155 A3 1.98756 -0.00115 0.00000 -0.04718 -0.04595 1.94161 A4 1.88868 -0.00008 0.00000 0.02185 0.02138 1.91006 A5 1.96793 -0.00023 0.00000 -0.05106 -0.04742 1.92051 A6 1.85797 0.00003 0.00000 0.04273 0.04245 1.90043 A7 1.75421 0.00361 0.00000 0.04201 0.04061 1.79482 A8 1.96049 -0.00170 0.00000 -0.02796 -0.02567 1.93483 A9 1.94797 -0.00079 0.00000 -0.01802 -0.01980 1.92816 A10 2.00092 -0.00029 0.00000 -0.02308 -0.02250 1.97842 A11 1.85023 -0.00133 0.00000 0.00851 0.00960 1.85984 A12 1.94037 0.00068 0.00000 0.02037 0.01950 1.95988 A13 1.89683 0.00200 0.00000 -0.02818 -0.03160 1.86523 A14 2.04632 -0.00094 0.00000 -0.00513 -0.00330 2.04302 A15 1.82495 -0.00081 0.00000 0.02197 0.02172 1.84667 A16 1.83581 0.00085 0.00000 0.02489 0.02624 1.86205 A17 1.85413 -0.00167 0.00000 0.04172 0.04307 1.89719 A18 1.99653 0.00057 0.00000 -0.05095 -0.05178 1.94475 A19 1.90789 -0.00293 0.00000 -0.01193 -0.01945 1.88844 A20 1.98711 -0.00080 0.00000 -0.07143 -0.07274 1.91437 A21 1.95514 0.00199 0.00000 -0.03317 -0.03614 1.91901 A22 1.97616 -0.00247 0.00000 -0.04320 -0.03973 1.93642 A23 1.82163 -0.00053 0.00000 0.03672 0.03554 1.85717 A24 1.96087 0.00050 0.00000 0.01313 0.01147 1.97234 A25 2.10589 -0.00005 0.00000 -0.00692 -0.00637 2.09952 A26 2.21642 -0.00046 0.00000 -0.00618 -0.00563 2.21079 A27 2.05204 -0.00014 0.00000 -0.01441 -0.01634 2.03571 A28 2.05555 0.00023 0.00000 0.00992 0.01080 2.06635 A29 2.17556 -0.00009 0.00000 0.00462 0.00548 2.18104 A30 1.88336 -0.00208 0.00000 0.00401 0.00207 1.88544 A31 2.06947 -0.00070 0.00000 -0.00243 -0.00156 2.06791 A32 2.31808 0.00321 0.00000 -0.00195 -0.00101 2.31706 A33 1.82504 0.00175 0.00000 0.00636 0.00584 1.83088 A34 1.73071 0.00243 0.00000 0.00093 -0.00199 1.72873 A35 1.90725 0.00029 0.00000 0.01382 0.00823 1.91548 A36 2.43828 0.00271 0.00000 0.07386 0.07097 2.50925 A37 2.19600 -0.00217 0.00000 0.02403 0.02402 2.22002 A38 1.97654 0.00100 0.00000 -0.00434 -0.00567 1.97087 A39 1.93380 -0.00091 0.00000 0.00245 0.00314 1.93693 A40 1.67058 0.00059 0.00000 -0.00064 0.00085 1.67143 A41 1.81526 0.00188 0.00000 -0.02346 -0.02348 1.79178 A42 1.82673 0.00013 0.00000 -0.00259 -0.00369 1.82304 A43 2.66129 -0.00437 0.00000 0.01621 0.02027 2.68156 A44 1.87030 0.00064 0.00000 0.01009 0.00794 1.87823 A45 1.62332 -0.00002 0.00000 -0.04526 -0.04518 1.57814 A46 1.75133 0.00396 0.00000 -0.02656 -0.02853 1.72280 A47 1.42329 0.00484 0.00000 0.05256 0.05296 1.47625 A48 1.73138 0.00224 0.00000 -0.02331 -0.02337 1.70801 A49 3.88405 -0.00539 0.00000 -0.05513 -0.05918 3.82486 A50 4.27363 -0.00280 0.00000 -0.13310 -0.13354 4.14009 D1 -1.28142 0.00132 0.00000 0.13230 0.13486 -1.14656 D2 2.86687 0.00030 0.00000 0.14765 0.14987 3.01674 D3 0.67401 0.00135 0.00000 0.15656 0.15862 0.83263 D4 0.74812 0.00202 0.00000 0.17752 0.17816 0.92628 D5 -1.38678 0.00100 0.00000 0.19287 0.19318 -1.19360 D6 2.70354 0.00205 0.00000 0.20178 0.20193 2.90547 D7 2.77837 0.00210 0.00000 0.20468 0.20612 2.98450 D8 0.64348 0.00108 0.00000 0.22003 0.22113 0.86461 D9 -1.54939 0.00212 0.00000 0.22894 0.22989 -1.31950 D10 0.44218 -0.00217 0.00000 -0.20665 -0.20606 0.23612 D11 2.64327 -0.00247 0.00000 -0.31436 -0.31380 2.32948 D12 -1.55634 -0.00360 0.00000 -0.24002 -0.23908 -1.79543 D13 0.64474 -0.00390 0.00000 -0.34773 -0.34681 0.29793 D14 2.67652 -0.00346 0.00000 -0.27674 -0.27634 2.40018 D15 -1.40558 -0.00376 0.00000 -0.38445 -0.38407 -1.78964 D16 0.98181 -0.00003 0.00000 0.00443 0.00306 0.98487 D17 -2.16075 0.00056 0.00000 0.03774 0.03674 -2.12400 D18 3.08804 0.00011 0.00000 -0.01345 -0.01322 3.07482 D19 -0.05452 0.00070 0.00000 0.01986 0.02046 -0.03406 D20 -1.04784 -0.00019 0.00000 0.00394 0.00402 -1.04381 D21 2.09279 0.00040 0.00000 0.03725 0.03771 2.13049 D22 -3.00517 -0.00245 0.00000 -0.01623 -0.01411 -3.01929 D23 -0.97457 -0.00238 0.00000 -0.00150 0.00170 -0.97287 D24 1.07185 -0.00218 0.00000 -0.00594 -0.00452 1.06733 D25 -1.11100 0.00072 0.00000 0.02903 0.02911 -1.08190 D26 0.91960 0.00079 0.00000 0.04377 0.04492 0.96452 D27 2.96602 0.00099 0.00000 0.03933 0.03870 3.00472 D28 1.07408 -0.00012 0.00000 0.01887 0.01999 1.09407 D29 3.10468 -0.00005 0.00000 0.03360 0.03581 3.14049 D30 -1.13208 0.00015 0.00000 0.02917 0.02959 -1.10249 D31 0.62159 -0.00027 0.00000 0.17804 0.17679 0.79838 D32 -1.59769 0.00155 0.00000 0.30571 0.30563 -1.29206 D33 2.63115 0.00253 0.00000 0.31114 0.31034 2.94148 D34 2.69885 0.00177 0.00000 0.18532 0.18452 2.88337 D35 0.47957 0.00359 0.00000 0.31300 0.31336 0.79293 D36 -1.57478 0.00457 0.00000 0.31843 0.31807 -1.25671 D37 -1.35280 0.00116 0.00000 0.13205 0.13138 -1.22142 D38 2.71111 0.00298 0.00000 0.25972 0.26022 2.97132 D39 0.65676 0.00396 0.00000 0.26515 0.26492 0.92168 D40 -0.99123 0.00059 0.00000 -0.06273 -0.06086 -1.05209 D41 2.15752 0.00115 0.00000 -0.08258 -0.08134 2.07618 D42 3.08700 0.00003 0.00000 -0.05544 -0.05421 3.03279 D43 -0.04744 0.00058 0.00000 -0.07529 -0.07469 -0.12213 D44 0.96382 -0.00024 0.00000 -0.03008 -0.03015 0.93367 D45 -2.17062 0.00032 0.00000 -0.04993 -0.05063 -2.22125 D46 -2.09045 -0.01316 0.00000 0.08202 0.08070 -2.00975 D47 1.01663 0.00148 0.00000 0.06485 0.06246 1.07909 D48 -0.73902 -0.00093 0.00000 0.10293 0.10095 -0.63808 D49 2.18817 -0.01435 0.00000 0.08641 0.08735 2.27552 D50 -0.98793 0.00029 0.00000 0.06925 0.06912 -0.91882 D51 -2.74359 -0.00213 0.00000 0.10732 0.10760 -2.63599 D52 0.17114 -0.01463 0.00000 0.05668 0.05728 0.22842 D53 -3.00496 0.00001 0.00000 0.03951 0.03904 -2.96592 D54 1.52257 -0.00241 0.00000 0.07759 0.07753 1.60010 D55 0.10102 0.00006 0.00000 -0.01220 -0.01210 0.08892 D56 -3.04827 -0.00053 0.00000 0.00917 0.00990 -3.03837 D57 -3.03953 -0.00058 0.00000 -0.04807 -0.04836 -3.08789 D58 0.09436 -0.00118 0.00000 -0.02670 -0.02636 0.06801 D59 0.32932 0.00020 0.00000 -0.09608 -0.09578 0.23354 D60 -2.95877 0.00306 0.00000 -0.09844 -0.09880 -3.05758 D61 -2.89547 0.01088 0.00000 0.08277 0.08150 -2.81397 D62 0.27964 -0.00332 0.00000 0.09918 0.09884 0.37849 D63 1.98808 -0.00073 0.00000 0.08722 0.08600 2.07408 D64 0.42180 0.00803 0.00000 0.08551 0.08512 0.50692 D65 -2.68627 -0.00617 0.00000 0.10192 0.10246 -2.58381 D66 -0.97784 -0.00358 0.00000 0.08996 0.08963 -0.88822 D67 -0.83366 0.00248 0.00000 0.05062 0.05262 -0.78103 D68 1.80230 0.00911 0.00000 0.17072 0.16859 1.97088 D69 3.12366 -0.00521 0.00000 0.02936 0.02890 -3.13063 D70 0.95670 -0.00581 0.00000 0.02126 0.02089 0.97759 D71 -0.90539 -0.00646 0.00000 0.02836 0.02861 -0.87678 D72 0.76722 -0.01409 0.00000 -0.10525 -0.10655 0.66067 D73 -1.39974 -0.01469 0.00000 -0.11335 -0.11457 -1.51431 D74 3.02136 -0.01533 0.00000 -0.10624 -0.10685 2.91451 D75 0.08617 -0.00019 0.00000 -0.08773 -0.08779 -0.00162 D76 -3.07163 0.00653 0.00000 -0.09520 -0.09527 3.11629 D77 1.76284 0.00065 0.00000 -0.14158 -0.14203 1.62082 D78 2.40906 -0.00190 0.00000 -0.06131 -0.06106 2.34799 D79 -0.74874 0.00483 0.00000 -0.06879 -0.06854 -0.81728 D80 -2.19745 -0.00106 0.00000 -0.11517 -0.11530 -2.31275 D81 -2.02200 0.00027 0.00000 -0.08659 -0.08607 -2.10807 D82 1.10339 0.00700 0.00000 -0.09407 -0.09355 1.00984 D83 -0.34532 0.00111 0.00000 -0.14044 -0.14030 -0.48563 Item Value Threshold Converged? Maximum Force 0.015334 0.000450 NO RMS Force 0.003975 0.000300 NO Maximum Displacement 0.585277 0.001800 NO RMS Displacement 0.120081 0.001200 NO Predicted change in Energy=-1.168801D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.792755 -0.664223 1.507536 2 6 0 -0.644767 -1.431365 0.173304 3 6 0 -0.909273 1.137399 -0.229601 4 6 0 -0.745893 0.855398 1.293484 5 1 0 -1.799198 -0.953720 1.910095 6 1 0 -0.008499 -0.971667 2.240066 7 1 0 -1.579882 1.343824 1.865213 8 1 0 0.206080 1.298090 1.682730 9 6 0 -1.903088 -1.052643 -0.573077 10 6 0 -2.049577 0.274382 -0.715281 11 1 0 -1.150495 2.185849 -0.529073 12 1 0 -0.550911 -2.528894 0.354183 13 1 0 -2.598853 -1.825279 -0.907744 14 1 0 -2.930940 0.766713 -1.140823 15 6 0 1.700195 0.856461 -1.656702 16 8 0 2.090442 -0.376713 -2.179750 17 6 0 0.895130 -1.250394 -2.032369 18 6 0 0.506310 -0.884393 -0.622598 19 6 0 0.388919 0.651934 -0.885910 20 1 0 1.483719 -1.001039 -0.056603 21 1 0 1.016229 1.027439 0.056685 22 8 0 2.476873 1.794377 -1.736159 23 8 0 0.454158 -1.531174 -3.129022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546151 0.000000 3 C 2.505407 2.613589 0.000000 4 C 1.535338 2.548395 1.557564 0.000000 5 H 1.121958 2.139463 3.121386 2.182332 0.000000 6 H 1.116324 2.210807 3.370283 2.185848 1.820936 7 H 2.186265 3.382110 2.209202 1.122930 2.308424 8 H 2.208855 3.232992 2.219649 1.119706 3.023820 9 C 2.390117 1.511253 2.429388 2.909256 2.487313 10 C 2.720569 2.381733 1.510291 2.464206 2.909214 11 H 3.521175 3.719319 1.116745 2.292492 4.028307 12 H 2.205834 1.116286 3.729736 3.517632 2.541703 13 H 3.231659 2.267660 3.477359 3.932543 3.056024 14 H 3.692319 3.432938 2.248305 3.272331 3.680874 15 C 4.305774 3.752588 2.987452 3.832355 5.314561 16 O 4.689517 3.759059 3.885088 4.650403 5.673542 17 C 3.965285 2.696113 3.493910 4.264812 4.784396 18 C 2.504699 1.502537 2.499192 2.875109 3.425596 19 C 2.976106 2.555500 1.533532 2.465554 3.896618 20 H 2.782501 2.183687 3.213916 3.200041 3.827230 21 H 2.870386 2.969550 1.949771 2.159709 3.909828 22 O 5.220799 4.878124 3.763950 4.521796 6.255557 23 O 4.878941 3.481803 4.169757 5.166663 5.550115 6 7 8 9 10 6 H 0.000000 7 H 2.823341 0.000000 8 H 2.347012 1.795843 0.000000 9 C 3.392609 3.434060 3.881134 0.000000 10 C 3.801673 2.832537 3.447669 1.342638 0.000000 11 H 4.352263 2.574099 2.742350 3.325081 2.120549 12 H 2.505139 4.282514 4.121150 2.206243 3.353820 13 H 4.165009 4.332529 4.932914 1.092272 2.178835 14 H 4.795105 3.345843 4.253905 2.165380 1.095571 15 C 4.631036 4.837387 3.685000 4.219309 3.909717 16 O 4.928924 5.726539 4.612432 4.357357 4.439409 17 C 4.375836 5.295923 4.557579 3.162066 3.568048 18 C 2.909895 3.937810 3.188715 2.415772 2.807830 19 C 3.544820 3.453052 2.654968 2.873455 2.473444 20 H 2.739027 4.310152 3.153353 3.426349 3.813756 21 H 3.132674 3.179727 1.836740 3.639471 3.249953 22 O 5.444120 5.443357 4.134199 5.351853 4.882758 23 O 5.417952 6.111081 5.587417 3.509766 3.918529 11 12 13 14 15 11 H 0.000000 12 H 4.834092 0.000000 13 H 4.281388 2.506312 0.000000 14 H 2.357577 4.331352 2.623553 0.000000 15 C 3.341445 4.535611 5.121961 4.660644 0.000000 16 O 4.449172 4.246110 5.070092 5.253673 1.395202 17 C 4.272265 3.069402 3.715265 4.416151 2.286503 18 C 3.490005 2.185453 3.257086 3.848298 2.350597 19 C 2.202277 3.541014 3.881217 3.331610 1.534730 20 H 4.161558 2.577364 4.251024 4.877468 2.461196 21 H 2.525811 3.897684 4.704991 4.133056 1.852765 22 O 3.842929 5.676943 6.288972 5.536692 1.220339 23 O 4.811539 3.760097 3.787011 4.548858 3.069386 16 17 18 19 20 16 O 0.000000 17 C 1.487888 0.000000 18 C 2.278582 1.507512 0.000000 19 C 2.372197 2.278042 1.563142 0.000000 20 H 2.294700 2.076600 1.135467 2.149106 0.000000 21 H 2.850827 3.093111 2.092019 1.192898 2.084731 22 O 2.249385 3.443876 3.506985 2.527380 3.409049 23 O 2.216151 1.214883 2.589055 3.130778 3.283412 21 22 23 21 H 0.000000 22 O 2.436383 0.000000 23 O 4.124458 4.134094 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.236638 0.258162 -1.137770 2 6 0 1.303245 -0.930983 -0.813284 3 6 0 1.029263 0.997581 0.929249 4 6 0 1.939226 1.470039 -0.243251 5 1 0 3.275899 -0.111385 -0.932435 6 1 0 2.162395 0.549009 -2.212980 7 1 0 2.900377 1.886409 0.161467 8 1 0 1.453040 2.298532 -0.818544 9 6 0 1.715697 -1.308110 0.590833 10 6 0 1.625182 -0.286011 1.456742 11 1 0 0.927208 1.686323 1.802369 12 1 0 1.440361 -1.756865 -1.551670 13 1 0 2.073446 -2.317076 0.807772 14 1 0 1.960481 -0.314863 2.499344 15 6 0 -1.837403 0.912230 0.092704 16 8 0 -2.376689 -0.247542 -0.464690 17 6 0 -1.319472 -1.280738 -0.295542 18 6 0 -0.124815 -0.471062 -0.731219 19 6 0 -0.333872 0.684760 0.300180 20 1 0 -0.468407 -0.033277 -1.720953 21 1 0 -0.206272 1.600801 -0.453208 22 8 0 -2.542946 1.905250 0.165848 23 8 0 -1.695448 -2.128060 0.489715 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3803815 0.7809498 0.6258871 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.3873372396 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\endo_am1_optfreq no eigen v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999664 -0.022718 -0.008969 0.008644 Ang= -2.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.253344067896E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-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 0.008400507 0.003778070 -0.000034499 2 6 -0.015377598 0.002570144 -0.008524037 3 6 -0.020669313 -0.000124436 -0.033771513 4 6 -0.011973413 -0.003654815 -0.008825747 5 1 0.001738022 0.000620564 0.004322736 6 1 0.000520619 -0.000786392 -0.001031037 7 1 0.000796257 -0.000942658 -0.004025268 8 1 -0.001201608 -0.000901989 0.001246893 9 6 -0.000716439 -0.000211167 0.000379989 10 6 -0.001954136 0.001107006 -0.003724064 11 1 0.006055405 0.004117746 0.009485391 12 1 0.000235874 -0.000067876 -0.000651007 13 1 -0.000365019 0.000208636 0.000536947 14 1 0.001231165 -0.000355849 -0.002070659 15 6 -0.022857304 -0.000670145 -0.036106341 16 8 -0.012147095 0.006204445 -0.007320392 17 6 0.010199612 0.031618465 -0.015100964 18 6 0.006142807 -0.014965982 -0.007230925 19 6 0.055701361 0.006004301 0.097748159 20 1 -0.005253677 -0.010336954 0.008745079 21 1 0.004450058 0.002283185 -0.005587257 22 8 -0.003854242 -0.001704813 -0.001818235 23 8 0.000898158 -0.023789488 0.013356748 ------------------------------------------------------------------- Cartesian Forces: Max 0.097748159 RMS 0.016964328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015089544 RMS 0.003830671 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- 0.00307 0.00613 0.00971 0.01104 0.01285 Eigenvalues --- 0.01490 0.01862 0.02238 0.02351 0.02798 Eigenvalues --- 0.03222 0.03373 0.03509 0.03705 0.04240 Eigenvalues --- 0.04297 0.04387 0.04600 0.04725 0.05241 Eigenvalues --- 0.05654 0.06302 0.06567 0.07141 0.07677 Eigenvalues --- 0.08539 0.08867 0.09255 0.10235 0.10558 Eigenvalues --- 0.10723 0.11098 0.12996 0.14101 0.15857 Eigenvalues --- 0.18583 0.19837 0.21389 0.25378 0.26131 Eigenvalues --- 0.27218 0.28011 0.29811 0.30683 0.31014 Eigenvalues --- 0.31605 0.31950 0.33008 0.33631 0.33788 Eigenvalues --- 0.35003 0.35697 0.36355 0.37391 0.38906 Eigenvalues --- 0.39599 0.40863 0.42183 0.52344 0.57758 Eigenvalues --- 0.71275 1.18143 1.19234 Eigenvectors required to have negative eigenvalues: D15 D13 D11 D14 D12 1 -0.28865 -0.28476 -0.25313 -0.21474 -0.21085 D32 D35 D33 D36 D38 1 0.20863 0.20509 0.19520 0.19166 0.18431 RFO step: Lambda0=1.135337559D-02 Lambda=-4.05927263D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12822753 RMS(Int)= 0.02851056 Iteration 2 RMS(Cart)= 0.02738024 RMS(Int)= 0.00271022 Iteration 3 RMS(Cart)= 0.00085440 RMS(Int)= 0.00259132 Iteration 4 RMS(Cart)= 0.00000146 RMS(Int)= 0.00259132 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00259132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92180 0.00320 0.00000 0.01166 0.01045 2.93225 R2 2.90137 -0.00019 0.00000 -0.01077 -0.01120 2.89017 R3 2.12019 -0.00017 0.00000 0.00706 0.00706 2.12726 R4 2.10955 -0.00009 0.00000 -0.00613 -0.00613 2.10342 R5 2.85585 -0.00009 0.00000 0.00150 0.00351 2.85936 R6 2.10948 -0.00002 0.00000 -0.00278 -0.00278 2.10670 R7 2.83938 0.00351 0.00000 0.02429 0.02304 2.86243 R8 2.94337 -0.00974 0.00000 -0.00543 -0.00414 2.93923 R9 2.85404 0.00309 0.00000 0.01182 0.01039 2.86443 R10 2.11034 0.00001 0.00000 -0.00268 -0.00268 2.10766 R11 2.89796 0.00018 0.00000 -0.00829 -0.00697 2.89099 R12 2.12203 -0.00305 0.00000 -0.01324 -0.01324 2.10879 R13 2.11594 -0.00094 0.00000 0.00795 0.00795 2.12389 R14 2.53722 0.00067 0.00000 0.00268 0.00296 2.54018 R15 2.06410 -0.00008 0.00000 -0.00128 -0.00128 2.06282 R16 2.07033 -0.00035 0.00000 -0.00039 -0.00039 2.06994 R17 2.63655 0.00204 0.00000 0.01319 0.01283 2.64938 R18 2.90022 -0.00545 0.00000 -0.02787 -0.02638 2.87384 R19 2.30611 -0.00364 0.00000 -0.00243 -0.00243 2.30368 R20 2.81170 -0.00157 0.00000 -0.02782 -0.03038 2.78132 R21 2.84879 0.00093 0.00000 -0.00205 -0.00114 2.84764 R22 2.29580 -0.00688 0.00000 -0.00065 -0.00065 2.29515 R23 2.95391 0.00081 0.00000 -0.00817 -0.00831 2.94560 R24 2.14572 0.00090 0.00000 -0.00991 -0.00991 2.13581 R25 2.25425 -0.00136 0.00000 -0.01494 -0.01494 2.23932 A1 1.94750 -0.00023 0.00000 -0.01853 -0.02772 1.91978 A2 1.84155 0.00154 0.00000 -0.00267 -0.00226 1.83929 A3 1.94161 -0.00001 0.00000 0.02955 0.03300 1.97461 A4 1.91006 -0.00217 0.00000 -0.03191 -0.03103 1.87903 A5 1.92051 0.00190 0.00000 0.03621 0.04000 1.96051 A6 1.90043 -0.00116 0.00000 -0.01598 -0.01672 1.88371 A7 1.79482 0.00002 0.00000 -0.01775 -0.01881 1.77601 A8 1.93483 0.00184 0.00000 0.00734 0.00958 1.94440 A9 1.92816 -0.00260 0.00000 0.01648 0.01576 1.94392 A10 1.97842 -0.00008 0.00000 0.02378 0.02352 2.00194 A11 1.85984 0.00152 0.00000 -0.01172 -0.01187 1.84797 A12 1.95988 -0.00074 0.00000 -0.01786 -0.01795 1.94193 A13 1.86523 -0.00002 0.00000 0.06099 0.05709 1.92233 A14 2.04302 -0.00095 0.00000 -0.01666 -0.01447 2.02855 A15 1.84667 -0.00059 0.00000 -0.03464 -0.03610 1.81057 A16 1.86205 0.00141 0.00000 -0.00807 -0.00698 1.85507 A17 1.89719 -0.00109 0.00000 -0.05619 -0.05185 1.84534 A18 1.94475 0.00112 0.00000 0.05086 0.04985 1.99459 A19 1.88844 0.00264 0.00000 -0.00065 -0.00743 1.88101 A20 1.91437 0.00051 0.00000 0.04646 0.04587 1.96024 A21 1.91901 -0.00079 0.00000 0.05771 0.05863 1.97764 A22 1.93642 0.00042 0.00000 -0.01190 -0.00889 1.92754 A23 1.85717 -0.00026 0.00000 -0.03558 -0.03701 1.82016 A24 1.97234 -0.00050 0.00000 -0.00965 -0.00972 1.96262 A25 2.09952 0.00047 0.00000 0.00538 0.00537 2.10490 A26 2.21079 0.00004 0.00000 0.00454 0.00457 2.21536 A27 2.03571 0.00107 0.00000 0.01253 0.00888 2.04458 A28 2.06635 -0.00044 0.00000 -0.00796 -0.00719 2.05916 A29 2.18104 -0.00064 0.00000 -0.00374 -0.00282 2.17822 A30 1.88544 -0.00187 0.00000 -0.01092 -0.01146 1.87398 A31 2.06791 0.00162 0.00000 0.00063 0.00015 2.06806 A32 2.31706 0.00065 0.00000 0.01510 0.01518 2.33225 A33 1.83088 0.00400 0.00000 0.00156 -0.00003 1.83085 A34 1.72873 0.00100 0.00000 0.03974 0.03830 1.76703 A35 1.91548 0.00241 0.00000 0.03610 0.03610 1.95158 A36 2.50925 -0.00372 0.00000 -0.02555 -0.02903 2.48023 A37 2.22002 -0.00014 0.00000 -0.06464 -0.06865 2.15137 A38 1.97087 -0.00235 0.00000 -0.00291 -0.00313 1.96774 A39 1.93693 -0.00084 0.00000 0.00193 0.00455 1.94148 A40 1.67143 0.00217 0.00000 0.00808 0.00822 1.67964 A41 1.79178 0.00081 0.00000 0.05612 0.05812 1.84990 A42 1.82304 0.00100 0.00000 0.01604 0.01372 1.83677 A43 2.68156 -0.00701 0.00000 -0.07164 -0.07107 2.61048 A44 1.87823 0.00267 0.00000 0.01011 0.00454 1.88277 A45 1.57814 0.00206 0.00000 0.04605 0.05075 1.62889 A46 1.72280 0.00468 0.00000 0.06642 0.06056 1.78335 A47 1.47625 0.00174 0.00000 0.01379 0.01922 1.49547 A48 1.70801 0.00311 0.00000 0.04805 0.04714 1.75515 A49 3.82486 0.00306 0.00000 -0.01255 -0.01632 3.80855 A50 4.14009 0.00120 0.00000 0.07461 0.07458 4.21466 D1 -1.14656 0.00272 0.00000 -0.14020 -0.13791 -1.28447 D2 3.01674 0.00188 0.00000 -0.16156 -0.15936 2.85738 D3 0.83263 0.00340 0.00000 -0.15581 -0.15473 0.67789 D4 0.92628 0.00092 0.00000 -0.19002 -0.18997 0.73631 D5 -1.19360 0.00008 0.00000 -0.21138 -0.21143 -1.40503 D6 2.90547 0.00161 0.00000 -0.20563 -0.20679 2.69867 D7 2.98450 0.00044 0.00000 -0.19527 -0.19402 2.79047 D8 0.86461 -0.00040 0.00000 -0.21663 -0.21548 0.64913 D9 -1.31950 0.00112 0.00000 -0.21088 -0.21085 -1.53035 D10 0.23612 -0.00299 0.00000 0.21554 0.21353 0.44965 D11 2.32948 -0.00207 0.00000 0.31233 0.31060 2.64008 D12 -1.79543 -0.00341 0.00000 0.24944 0.24951 -1.54592 D13 0.29793 -0.00249 0.00000 0.34623 0.34658 0.64451 D14 2.40018 -0.00180 0.00000 0.26665 0.26561 2.66580 D15 -1.78964 -0.00088 0.00000 0.36345 0.36269 -1.42696 D16 0.98487 -0.00157 0.00000 -0.00854 -0.00957 0.97531 D17 -2.12400 -0.00199 0.00000 -0.01683 -0.01746 -2.14147 D18 3.07482 0.00062 0.00000 0.00125 0.00193 3.07676 D19 -0.03406 0.00020 0.00000 -0.00703 -0.00596 -0.04001 D20 -1.04381 0.00072 0.00000 -0.01439 -0.01434 -1.05816 D21 2.13049 0.00031 0.00000 -0.02268 -0.02224 2.10826 D22 -3.01929 0.00036 0.00000 0.01605 0.02014 -2.99915 D23 -0.97287 0.00102 0.00000 -0.03076 -0.02659 -0.99946 D24 1.06733 0.00021 0.00000 -0.01109 -0.00819 1.05915 D25 -1.08190 -0.00004 0.00000 -0.00300 -0.00071 -1.08261 D26 0.96452 0.00062 0.00000 -0.04981 -0.04744 0.91708 D27 3.00472 -0.00019 0.00000 -0.03014 -0.02904 2.97568 D28 1.09407 0.00046 0.00000 0.00716 0.00910 1.10317 D29 3.14049 0.00112 0.00000 -0.03965 -0.03763 3.10286 D30 -1.10249 0.00031 0.00000 -0.01998 -0.01922 -1.12172 D31 0.79838 0.00066 0.00000 -0.18807 -0.18827 0.61012 D32 -1.29206 -0.00109 0.00000 -0.27795 -0.27788 -1.56994 D33 2.94148 -0.00054 0.00000 -0.26268 -0.26285 2.67864 D34 2.88337 0.00186 0.00000 -0.16287 -0.16297 2.72041 D35 0.79293 0.00011 0.00000 -0.25275 -0.25258 0.54035 D36 -1.25671 0.00066 0.00000 -0.23748 -0.23755 -1.49426 D37 -1.22142 0.00220 0.00000 -0.13560 -0.13657 -1.35799 D38 2.97132 0.00044 0.00000 -0.22549 -0.22619 2.74514 D39 0.92168 0.00100 0.00000 -0.21021 -0.21115 0.71053 D40 -1.05209 0.00089 0.00000 0.06211 0.06576 -0.98633 D41 2.07618 0.00076 0.00000 0.12694 0.12956 2.20574 D42 3.03279 0.00120 0.00000 0.05089 0.05280 3.08560 D43 -0.12213 0.00108 0.00000 0.11572 0.11660 -0.00552 D44 0.93367 -0.00033 0.00000 0.02564 0.02561 0.95928 D45 -2.22125 -0.00045 0.00000 0.09047 0.08941 -2.13184 D46 -2.00975 -0.01422 0.00000 -0.27709 -0.27356 -2.28332 D47 1.07909 0.00090 0.00000 -0.05631 -0.05735 1.02174 D48 -0.63808 -0.00318 0.00000 -0.12217 -0.12429 -0.76236 D49 2.27552 -0.01339 0.00000 -0.30397 -0.29886 1.97667 D50 -0.91882 0.00172 0.00000 -0.08319 -0.08264 -1.00146 D51 -2.63599 -0.00236 0.00000 -0.14905 -0.14958 -2.78556 D52 0.22842 -0.01509 0.00000 -0.28916 -0.28564 -0.05722 D53 -2.96592 0.00002 0.00000 -0.06838 -0.06943 -3.03534 D54 1.60010 -0.00406 0.00000 -0.13424 -0.13636 1.46373 D55 0.08892 -0.00176 0.00000 0.01775 0.01810 0.10702 D56 -3.03837 -0.00163 0.00000 -0.05182 -0.05049 -3.08886 D57 -3.08789 -0.00130 0.00000 0.02667 0.02659 -3.06130 D58 0.06801 -0.00117 0.00000 -0.04291 -0.04200 0.02601 D59 0.23354 0.00007 0.00000 0.09153 0.09211 0.32566 D60 -3.05758 0.00240 0.00000 0.12087 0.11789 -2.93969 D61 -2.81397 0.01071 0.00000 0.08473 0.07752 -2.73645 D62 0.37849 -0.00387 0.00000 -0.12778 -0.13246 0.24602 D63 2.07408 -0.00082 0.00000 -0.08214 -0.08463 1.98946 D64 0.50692 0.00786 0.00000 0.05191 0.04867 0.55559 D65 -2.58381 -0.00672 0.00000 -0.16060 -0.16131 -2.74513 D66 -0.88822 -0.00367 0.00000 -0.11496 -0.11348 -1.00169 D67 -0.78103 0.00468 0.00000 -0.01912 -0.01630 -0.79733 D68 1.97088 0.00292 0.00000 0.03777 0.04402 2.01491 D69 -3.13063 -0.01016 0.00000 -0.11559 -0.11705 3.03551 D70 0.97759 -0.00890 0.00000 -0.07770 -0.07951 0.89807 D71 -0.87678 -0.01065 0.00000 -0.10607 -0.10732 -0.98410 D72 0.66067 -0.01141 0.00000 -0.25719 -0.25596 0.40471 D73 -1.51431 -0.01015 0.00000 -0.21929 -0.21842 -1.73272 D74 2.91451 -0.01190 0.00000 -0.24767 -0.24623 2.66829 D75 -0.00162 -0.00044 0.00000 0.10169 0.09845 0.09683 D76 3.11629 0.00599 0.00000 0.19708 0.20656 -2.96034 D77 1.62082 0.00317 0.00000 0.16771 0.16931 1.79013 D78 2.34799 -0.00042 0.00000 0.02673 0.01948 2.36747 D79 -0.81728 0.00600 0.00000 0.12212 0.12758 -0.68970 D80 -2.31275 0.00319 0.00000 0.09275 0.09033 -2.22241 D81 -2.10807 0.00123 0.00000 0.09060 0.08572 -2.02235 D82 1.00984 0.00766 0.00000 0.18599 0.19383 1.20367 D83 -0.48563 0.00484 0.00000 0.15662 0.15658 -0.32905 Item Value Threshold Converged? Maximum Force 0.015090 0.000450 NO RMS Force 0.003831 0.000300 NO Maximum Displacement 0.643039 0.001800 NO RMS Displacement 0.146679 0.001200 NO Predicted change in Energy=-2.384696D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.909064 -0.695566 1.519022 2 6 0 -0.639047 -1.440111 0.184686 3 6 0 -0.890111 1.142664 -0.163581 4 6 0 -0.670428 0.804297 1.338562 5 1 0 -2.005248 -0.844317 1.727463 6 1 0 -0.337170 -1.114534 2.377132 7 1 0 -1.298646 1.419012 2.026136 8 1 0 0.385584 1.039021 1.643401 9 6 0 -1.850312 -1.052645 -0.635195 10 6 0 -1.996736 0.279711 -0.736565 11 1 0 -1.164590 2.198408 -0.395994 12 1 0 -0.518036 -2.536288 0.347674 13 1 0 -2.508194 -1.818270 -1.050635 14 1 0 -2.828934 0.780463 -1.243043 15 6 0 1.564322 0.932277 -1.775035 16 8 0 2.044223 -0.310875 -2.210750 17 6 0 0.948492 -1.255530 -1.940127 18 6 0 0.556171 -0.857337 -0.540734 19 6 0 0.398477 0.665080 -0.835802 20 1 0 1.495201 -0.943473 0.082325 21 1 0 1.090987 1.123092 0.009696 22 8 0 2.188905 1.934848 -2.076441 23 8 0 0.498076 -1.729564 -2.963615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551679 0.000000 3 C 2.492108 2.618215 0.000000 4 C 1.529412 2.523843 1.555374 0.000000 5 H 1.125697 2.145142 2.961025 2.156598 0.000000 6 H 1.113082 2.236951 3.443241 2.207171 1.810406 7 H 2.209157 3.464187 2.244577 1.115925 2.389801 8 H 2.168035 3.053492 2.214345 1.123914 3.044684 9 C 2.377835 1.513108 2.442087 2.955686 2.376880 10 C 2.687352 2.376932 1.515789 2.518022 2.708310 11 H 3.479607 3.721855 1.115325 2.279567 3.804465 12 H 2.216578 1.114815 3.732896 3.487778 2.641664 13 H 3.228128 2.272164 3.488866 3.995435 2.986531 14 H 3.673358 3.430009 2.248435 3.365174 3.484576 15 C 4.429257 3.784649 2.943686 3.834706 5.307128 16 O 4.772954 3.770043 3.861864 4.605492 5.673825 17 C 3.966079 2.658793 3.505412 4.196855 4.727038 18 C 2.532919 1.514731 2.496794 2.792369 3.421368 19 C 3.017651 2.559235 1.529846 2.426891 3.824461 20 H 2.811770 2.193660 3.178389 3.053323 3.869038 21 H 3.096092 3.097362 1.988758 2.229371 4.050690 22 O 5.426217 4.949783 3.710380 4.595233 6.307484 23 O 4.810741 3.359856 4.244638 5.127824 5.390409 6 7 8 9 10 6 H 0.000000 7 H 2.732488 0.000000 8 H 2.387160 1.768476 0.000000 9 C 3.371578 3.673704 3.816581 0.000000 10 C 3.793835 3.068851 3.451989 1.344205 0.000000 11 H 4.398913 2.547968 2.811823 3.331183 2.118928 12 H 2.484511 4.367034 3.908743 2.223103 3.360354 13 H 4.118030 4.627041 4.878102 1.091595 2.182144 14 H 4.785976 3.665659 4.327994 2.165055 1.095366 15 C 5.004557 4.783554 3.617529 4.110824 3.766350 16 O 5.231210 5.667317 4.407696 4.266146 4.341815 17 C 4.506831 5.285266 4.292260 3.094724 3.532689 18 C 3.062377 3.900119 2.897537 2.416243 2.801528 19 C 3.745817 3.411646 2.507278 2.836878 2.428045 20 H 2.941595 4.143105 2.756536 3.423334 3.789510 21 H 3.556874 3.140691 1.781475 3.714964 3.286675 22 O 5.959370 5.409272 4.229857 5.226622 4.696204 23 O 5.440540 6.167605 5.376087 3.375602 3.901413 11 12 13 14 15 11 H 0.000000 12 H 4.836158 0.000000 13 H 4.285735 2.536050 0.000000 14 H 2.344803 4.344131 2.625511 0.000000 15 C 3.309350 4.568703 4.967459 4.427952 0.000000 16 O 4.459408 4.250078 4.933822 5.086760 1.401991 17 C 4.333491 3.004177 3.613385 4.347429 2.278815 18 C 3.509921 2.182216 3.251726 3.825515 2.396369 19 C 2.233317 3.534030 3.829088 3.255049 1.520772 20 H 4.144237 2.580812 4.251593 4.840114 2.640644 21 H 2.531505 4.011764 4.767601 4.129471 1.856265 22 O 3.760225 5.761503 6.099254 5.215923 1.219056 23 O 4.978564 3.556392 3.564410 4.508836 3.104030 16 17 18 19 20 16 O 0.000000 17 C 1.471813 0.000000 18 C 2.302579 1.506908 0.000000 19 C 2.356151 2.282715 1.558744 0.000000 20 H 2.441270 2.118155 1.130221 2.152488 0.000000 21 H 2.809858 3.078954 2.123935 1.184995 2.106978 22 O 2.254383 3.425742 3.580573 2.521334 3.664181 23 O 2.229362 1.214542 2.575753 3.204969 3.299992 21 22 23 21 H 0.000000 22 O 2.493258 0.000000 23 O 4.162904 4.132057 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.381160 0.078812 -0.999454 2 6 0 1.339905 -1.017700 -0.651376 3 6 0 1.004184 1.147729 0.781544 4 6 0 1.928016 1.427381 -0.438094 5 1 0 3.321133 -0.218770 -0.456235 6 1 0 2.615292 0.130346 -2.086412 7 1 0 2.787960 2.096269 -0.196486 8 1 0 1.364411 1.978586 -1.239158 9 6 0 1.590260 -1.222558 0.826748 10 6 0 1.483527 -0.081051 1.528502 11 1 0 0.926529 1.963335 1.538318 12 1 0 1.482665 -1.928168 -1.278656 13 1 0 1.849830 -2.209247 1.214882 14 1 0 1.670330 0.011536 2.603843 15 6 0 -1.839124 0.909689 0.057509 16 8 0 -2.352303 -0.271437 -0.496718 17 6 0 -1.285572 -1.269174 -0.315500 18 6 0 -0.075641 -0.490233 -0.762813 19 6 0 -0.329053 0.751845 0.144219 20 1 0 -0.301025 -0.141416 -1.813970 21 1 0 -0.281835 1.621153 -0.659701 22 8 0 -2.598374 1.846933 0.234171 23 8 0 -1.626980 -2.164504 0.430781 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3830835 0.7883203 0.6289002 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.8581863794 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\endo_am1_optfreq no eigen v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999157 0.037870 0.015399 -0.003684 Ang= 4.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.486793821909E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9990 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 0.001233161 0.002469764 -0.003001431 2 6 -0.009645350 0.005278983 -0.006094097 3 6 -0.022838297 -0.008595172 -0.031023987 4 6 -0.003043823 -0.005208747 -0.004765558 5 1 0.001607807 -0.001808172 0.005972600 6 1 0.003749907 0.000482453 -0.002190216 7 1 -0.006345503 -0.001636162 -0.005252436 8 1 -0.001165777 0.001371427 0.001900220 9 6 0.001167021 0.001416312 0.000334028 10 6 -0.002657976 0.002390836 -0.001887486 11 1 0.008434345 0.003670401 0.007273090 12 1 -0.001609749 -0.000095650 -0.000688732 13 1 -0.000521602 0.000135506 0.000547925 14 1 0.000189299 -0.000273513 -0.000319383 15 6 -0.023999902 -0.011439852 -0.028368895 16 8 -0.014768809 0.005375443 -0.008203692 17 6 0.009283102 0.023261499 -0.012741851 18 6 0.001656171 -0.010879202 -0.004117574 19 6 0.056282313 0.022069773 0.081263299 20 1 -0.003607845 -0.008861932 0.003936954 21 1 0.003056281 0.000660536 -0.004018607 22 8 -0.001408681 -0.001993165 -0.000469537 23 8 0.004953905 -0.017791368 0.011915367 ------------------------------------------------------------------- Cartesian Forces: Max 0.081263299 RMS 0.015096449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014201827 RMS 0.003563743 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- 0.00373 0.00549 0.00973 0.01102 0.01294 Eigenvalues --- 0.01495 0.01863 0.02254 0.02370 0.02818 Eigenvalues --- 0.03223 0.03380 0.03534 0.03734 0.04251 Eigenvalues --- 0.04299 0.04389 0.04619 0.04728 0.05237 Eigenvalues --- 0.05697 0.06204 0.06612 0.07150 0.08137 Eigenvalues --- 0.08639 0.08853 0.09264 0.10245 0.10573 Eigenvalues --- 0.10752 0.11245 0.13525 0.14043 0.16254 Eigenvalues --- 0.18570 0.20018 0.21692 0.25322 0.26251 Eigenvalues --- 0.27449 0.28018 0.29916 0.30846 0.31000 Eigenvalues --- 0.31621 0.31995 0.33008 0.33713 0.33786 Eigenvalues --- 0.35298 0.35844 0.36356 0.37337 0.38878 Eigenvalues --- 0.39558 0.40950 0.42233 0.52347 0.57907 Eigenvalues --- 0.71170 1.18139 1.19279 Eigenvectors required to have negative eigenvalues: D52 D46 D49 D72 D74 1 0.35879 0.33331 0.33132 0.25327 0.24947 D73 D61 D64 D76 D82 1 0.23407 -0.21917 -0.20104 -0.19254 -0.18262 RFO step: Lambda0=3.831459164D-02 Lambda=-1.97651297D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11601139 RMS(Int)= 0.01943090 Iteration 2 RMS(Cart)= 0.02171834 RMS(Int)= 0.00248531 Iteration 3 RMS(Cart)= 0.00043893 RMS(Int)= 0.00245166 Iteration 4 RMS(Cart)= 0.00000272 RMS(Int)= 0.00245166 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00245166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93225 0.00036 0.00000 -0.00165 -0.00273 2.92952 R2 2.89017 -0.00119 0.00000 0.00590 0.00569 2.89586 R3 2.12726 -0.00022 0.00000 -0.00445 -0.00445 2.12280 R4 2.10342 0.00006 0.00000 0.00455 0.00455 2.10797 R5 2.85936 -0.00050 0.00000 -0.00961 -0.00786 2.85150 R6 2.10670 -0.00018 0.00000 0.00106 0.00106 2.10775 R7 2.86243 0.00267 0.00000 -0.00343 -0.00447 2.85796 R8 2.93923 -0.00672 0.00000 -0.04381 -0.04290 2.89633 R9 2.86443 0.00119 0.00000 0.00424 0.00261 2.86704 R10 2.10766 -0.00012 0.00000 0.00349 0.00349 2.11115 R11 2.89099 0.00056 0.00000 0.01252 0.01374 2.90473 R12 2.10879 -0.00057 0.00000 0.00476 0.00476 2.11355 R13 2.12389 -0.00029 0.00000 -0.00069 -0.00069 2.12320 R14 2.54018 -0.00013 0.00000 -0.00359 -0.00361 2.53657 R15 2.06282 0.00001 0.00000 0.00124 0.00124 2.06405 R16 2.06994 -0.00012 0.00000 -0.00037 -0.00037 2.06957 R17 2.64938 -0.00015 0.00000 -0.00751 -0.00787 2.64151 R18 2.87384 -0.00408 0.00000 0.01163 0.01288 2.88672 R19 2.30368 -0.00224 0.00000 -0.00148 -0.00148 2.30220 R20 2.78132 -0.00406 0.00000 0.02352 0.02144 2.80276 R21 2.84764 0.00192 0.00000 0.00402 0.00521 2.85285 R22 2.29515 -0.00493 0.00000 -0.00553 -0.00553 2.28962 R23 2.94560 -0.00094 0.00000 0.01741 0.01744 2.96304 R24 2.13581 -0.00015 0.00000 0.01073 0.01073 2.14653 R25 2.23932 -0.00083 0.00000 0.02241 0.02241 2.26173 A1 1.91978 -0.00003 0.00000 0.03505 0.02464 1.94443 A2 1.83929 0.00116 0.00000 0.01025 0.01078 1.85007 A3 1.97461 -0.00039 0.00000 -0.02980 -0.02513 1.94949 A4 1.87903 -0.00069 0.00000 0.01262 0.01470 1.89373 A5 1.96051 0.00076 0.00000 -0.01701 -0.01345 1.94707 A6 1.88371 -0.00083 0.00000 -0.00833 -0.00953 1.87418 A7 1.77601 -0.00134 0.00000 0.02261 0.02137 1.79739 A8 1.94440 0.00116 0.00000 -0.00132 0.00092 1.94533 A9 1.94392 -0.00030 0.00000 -0.02860 -0.02950 1.91443 A10 2.00194 0.00005 0.00000 -0.01536 -0.01580 1.98613 A11 1.84797 0.00150 0.00000 0.01576 0.01588 1.86385 A12 1.94193 -0.00107 0.00000 0.00711 0.00718 1.94911 A13 1.92233 -0.00159 0.00000 -0.04542 -0.04809 1.87424 A14 2.02855 -0.00011 0.00000 0.01312 0.01529 2.04384 A15 1.81057 -0.00070 0.00000 0.04219 0.03930 1.84987 A16 1.85507 0.00147 0.00000 -0.00628 -0.00595 1.84912 A17 1.84534 0.00029 0.00000 0.02394 0.02763 1.87297 A18 1.99459 0.00054 0.00000 -0.02826 -0.02876 1.96583 A19 1.88101 0.00248 0.00000 0.03114 0.02474 1.90575 A20 1.96024 0.00020 0.00000 -0.02291 -0.02182 1.93842 A21 1.97764 -0.00220 0.00000 -0.05403 -0.05105 1.92658 A22 1.92754 0.00064 0.00000 0.01624 0.01895 1.94649 A23 1.82016 0.00079 0.00000 0.01536 0.01340 1.83356 A24 1.96262 0.00052 0.00000 0.01042 0.01019 1.97281 A25 2.10490 -0.00005 0.00000 -0.00229 -0.00225 2.10265 A26 2.21536 -0.00046 0.00000 -0.00772 -0.00767 2.20769 A27 2.04458 0.00005 0.00000 0.00081 -0.00244 2.04214 A28 2.05916 0.00027 0.00000 0.00008 0.00148 2.06064 A29 2.17822 -0.00032 0.00000 0.00054 0.00199 2.18021 A30 1.87398 -0.00033 0.00000 0.00678 0.00690 1.88088 A31 2.06806 -0.00024 0.00000 0.00360 0.00310 2.07116 A32 2.33225 0.00083 0.00000 -0.00733 -0.00752 2.32472 A33 1.83085 0.00332 0.00000 0.00628 0.00467 1.83552 A34 1.76703 0.00169 0.00000 -0.03619 -0.03703 1.73000 A35 1.95158 0.00216 0.00000 -0.02281 -0.02414 1.92745 A36 2.48023 -0.00454 0.00000 0.01626 0.01249 2.49272 A37 2.15137 0.00060 0.00000 0.08446 0.08126 2.23263 A38 1.96774 -0.00251 0.00000 -0.00382 -0.00417 1.96357 A39 1.94148 0.00085 0.00000 -0.03119 -0.02878 1.91269 A40 1.67964 0.00216 0.00000 -0.01147 -0.01138 1.66826 A41 1.84990 -0.00119 0.00000 -0.04871 -0.04653 1.80337 A42 1.83677 0.00011 0.00000 0.00486 0.00247 1.83923 A43 2.61048 -0.00716 0.00000 0.06007 0.05244 2.66293 A44 1.88277 0.00302 0.00000 0.00638 0.00252 1.88529 A45 1.62889 0.00277 0.00000 -0.05405 -0.04959 1.57930 A46 1.78335 0.00290 0.00000 -0.04523 -0.05040 1.73295 A47 1.49547 0.00312 0.00000 -0.04218 -0.03793 1.45754 A48 1.75515 0.00199 0.00000 -0.05680 -0.05790 1.69725 A49 3.80855 0.00312 0.00000 0.04738 0.04370 3.85224 A50 4.21466 0.00063 0.00000 -0.04756 -0.04763 4.16703 D1 -1.28447 0.00198 0.00000 0.14815 0.14884 -1.13563 D2 2.85738 0.00214 0.00000 0.15345 0.15423 3.01160 D3 0.67789 0.00289 0.00000 0.16659 0.16591 0.84380 D4 0.73631 0.00178 0.00000 0.18526 0.18479 0.92110 D5 -1.40503 0.00194 0.00000 0.19056 0.19017 -1.21486 D6 2.69867 0.00269 0.00000 0.20370 0.20186 2.90053 D7 2.79047 0.00130 0.00000 0.16564 0.16661 2.95709 D8 0.64913 0.00146 0.00000 0.17094 0.17200 0.82113 D9 -1.53035 0.00221 0.00000 0.18408 0.18368 -1.34667 D10 0.44965 -0.00236 0.00000 -0.21636 -0.21876 0.23089 D11 2.64008 -0.00322 0.00000 -0.27845 -0.28064 2.35944 D12 -1.54592 -0.00334 0.00000 -0.25334 -0.25340 -1.79932 D13 0.64451 -0.00420 0.00000 -0.31543 -0.31528 0.32924 D14 2.66580 -0.00232 0.00000 -0.24120 -0.24310 2.42270 D15 -1.42696 -0.00318 0.00000 -0.30329 -0.30497 -1.73193 D16 0.97531 0.00008 0.00000 0.01242 0.01079 0.98609 D17 -2.14147 -0.00040 0.00000 -0.00403 -0.00496 -2.14643 D18 3.07676 0.00064 0.00000 0.01778 0.01763 3.09439 D19 -0.04001 0.00016 0.00000 0.00133 0.00188 -0.03813 D20 -1.05816 0.00042 0.00000 0.02859 0.02818 -1.02998 D21 2.10826 -0.00007 0.00000 0.01213 0.01243 2.12069 D22 -2.99915 0.00060 0.00000 -0.03377 -0.03013 -3.02927 D23 -0.99946 0.00183 0.00000 0.01076 0.01480 -0.98466 D24 1.05915 0.00089 0.00000 -0.00683 -0.00382 1.05533 D25 -1.08261 -0.00032 0.00000 -0.01200 -0.01059 -1.09320 D26 0.91708 0.00092 0.00000 0.03252 0.03433 0.95141 D27 2.97568 -0.00002 0.00000 0.01493 0.01571 2.99140 D28 1.10317 0.00010 0.00000 -0.01596 -0.01485 1.08832 D29 3.10286 0.00133 0.00000 0.02856 0.03008 3.13294 D30 -1.12172 0.00039 0.00000 0.01097 0.01146 -1.11026 D31 0.61012 0.00200 0.00000 0.17508 0.17443 0.78455 D32 -1.56994 0.00140 0.00000 0.21867 0.21881 -1.35113 D33 2.67864 0.00136 0.00000 0.22264 0.22206 2.90070 D34 2.72041 0.00260 0.00000 0.14017 0.13978 2.86018 D35 0.54035 0.00200 0.00000 0.18375 0.18416 0.72451 D36 -1.49426 0.00197 0.00000 0.18772 0.18741 -1.30685 D37 -1.35799 0.00268 0.00000 0.14560 0.14476 -1.21323 D38 2.74514 0.00208 0.00000 0.18918 0.18914 2.93428 D39 0.71053 0.00204 0.00000 0.19315 0.19239 0.90292 D40 -0.98633 -0.00015 0.00000 -0.03934 -0.03539 -1.02171 D41 2.20574 -0.00011 0.00000 -0.06900 -0.06615 2.13959 D42 3.08560 0.00001 0.00000 -0.02242 -0.02102 3.06458 D43 -0.00552 0.00005 0.00000 -0.05208 -0.05179 -0.05731 D44 0.95928 -0.00152 0.00000 0.00119 0.00127 0.96056 D45 -2.13184 -0.00148 0.00000 -0.02847 -0.02949 -2.16133 D46 -2.28332 -0.01388 0.00000 0.29468 0.29731 -1.98601 D47 1.02174 0.00062 0.00000 0.04000 0.03861 1.06035 D48 -0.76236 -0.00283 0.00000 0.11782 0.11611 -0.64626 D49 1.97667 -0.01193 0.00000 0.31737 0.32186 2.29853 D50 -1.00146 0.00257 0.00000 0.06269 0.06317 -0.93829 D51 -2.78556 -0.00087 0.00000 0.14052 0.14066 -2.64490 D52 -0.05722 -0.01420 0.00000 0.32487 0.32738 0.27016 D53 -3.03534 0.00030 0.00000 0.07019 0.06868 -2.96666 D54 1.46373 -0.00315 0.00000 0.14801 0.14618 1.60991 D55 0.10702 -0.00127 0.00000 -0.04431 -0.04411 0.06291 D56 -3.08886 -0.00130 0.00000 -0.01243 -0.01103 -3.09989 D57 -3.06130 -0.00074 0.00000 -0.02647 -0.02711 -3.08841 D58 0.02601 -0.00077 0.00000 0.00541 0.00597 0.03198 D59 0.32566 -0.00056 0.00000 -0.07940 -0.07878 0.24687 D60 -2.93969 0.00127 0.00000 -0.05886 -0.06082 -3.00051 D61 -2.73645 0.01043 0.00000 -0.12724 -0.13283 -2.86928 D62 0.24602 -0.00362 0.00000 0.12245 0.11804 0.36406 D63 1.98946 -0.00105 0.00000 0.05738 0.05564 2.04510 D64 0.55559 0.00835 0.00000 -0.15361 -0.15585 0.39974 D65 -2.74513 -0.00571 0.00000 0.09607 0.09502 -2.65010 D66 -1.00169 -0.00314 0.00000 0.03100 0.03262 -0.96907 D67 -0.79733 0.00610 0.00000 0.00729 0.00954 -0.78779 D68 2.01491 0.00356 0.00000 -0.06536 -0.06132 1.95359 D69 3.03551 -0.01008 0.00000 0.10398 0.10266 3.13817 D70 0.89807 -0.00894 0.00000 0.07253 0.07046 0.96854 D71 -0.98410 -0.00954 0.00000 0.08132 0.08027 -0.90383 D72 0.40471 -0.00968 0.00000 0.23993 0.24058 0.64529 D73 -1.73272 -0.00854 0.00000 0.20847 0.20839 -1.52434 D74 2.66829 -0.00914 0.00000 0.21726 0.21819 2.88648 D75 0.09683 -0.00205 0.00000 -0.07172 -0.07481 0.02202 D76 -2.96034 0.00648 0.00000 -0.21187 -0.20362 3.11922 D77 1.79013 0.00231 0.00000 -0.14814 -0.14692 1.64321 D78 2.36747 -0.00119 0.00000 0.01975 0.01329 2.38076 D79 -0.68970 0.00734 0.00000 -0.12040 -0.11553 -0.80523 D80 -2.22241 0.00317 0.00000 -0.05667 -0.05882 -2.28124 D81 -2.02235 -0.00172 0.00000 -0.03444 -0.03893 -2.06128 D82 1.20367 0.00681 0.00000 -0.17458 -0.16774 1.03593 D83 -0.32905 0.00264 0.00000 -0.11085 -0.11104 -0.44008 Item Value Threshold Converged? Maximum Force 0.014202 0.000450 NO RMS Force 0.003564 0.000300 NO Maximum Displacement 0.588772 0.001800 NO RMS Displacement 0.132153 0.001200 NO Predicted change in Energy= 2.326504D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.789139 -0.664054 1.508758 2 6 0 -0.657738 -1.440586 0.173484 3 6 0 -0.908819 1.141852 -0.213437 4 6 0 -0.740990 0.850727 1.281944 5 1 0 -1.798395 -0.930462 1.923873 6 1 0 -0.025606 -0.991533 2.253131 7 1 0 -1.536203 1.370970 1.871777 8 1 0 0.228759 1.259692 1.675258 9 6 0 -1.913020 -1.053203 -0.568901 10 6 0 -2.045743 0.274001 -0.719446 11 1 0 -1.170165 2.189017 -0.501915 12 1 0 -0.558323 -2.537789 0.347617 13 1 0 -2.609866 -1.819227 -0.916206 14 1 0 -2.899692 0.768740 -1.194208 15 6 0 1.683184 0.871990 -1.653329 16 8 0 2.098045 -0.362006 -2.162306 17 6 0 0.919832 -1.252886 -2.028488 18 6 0 0.506556 -0.893437 -0.621688 19 6 0 0.380207 0.646490 -0.888529 20 1 0 1.466184 -1.018392 -0.026908 21 1 0 1.025462 1.015666 0.049455 22 8 0 2.419456 1.834187 -1.780889 23 8 0 0.479940 -1.539394 -3.120466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550233 0.000000 3 C 2.498314 2.623306 0.000000 4 C 1.532425 2.546710 1.532672 0.000000 5 H 1.123339 2.150625 3.107076 2.168597 0.000000 6 H 1.115490 2.219499 3.378662 2.202022 1.804141 7 H 2.198001 3.400110 2.189571 1.118445 2.316905 8 H 2.182806 3.214453 2.207972 1.123549 2.994652 9 C 2.393994 1.508951 2.439884 2.902452 2.498425 10 C 2.724682 2.379851 1.517170 2.457755 2.915313 11 H 3.511125 3.727300 1.117173 2.270983 4.001284 12 H 2.216395 1.115374 3.738634 3.519713 2.570187 13 H 3.244984 2.267509 3.486464 3.931058 3.084548 14 H 3.716632 3.431917 2.250488 3.286038 3.717872 15 C 4.297744 3.763664 2.977347 3.806954 5.307221 16 O 4.680147 3.770092 3.885989 4.625332 5.674702 17 C 3.972331 2.715260 3.517548 4.259399 4.807689 18 C 2.504045 1.512366 2.512440 2.867454 3.434246 19 C 2.971847 2.561462 1.537115 2.451479 3.891360 20 H 2.751419 2.174730 3.215911 3.174636 3.804044 21 H 2.871202 2.980221 1.956139 2.160228 3.908328 22 O 5.230494 4.900289 3.743481 4.509607 6.257700 23 O 4.879190 3.486285 4.191485 5.156022 5.568390 6 7 8 9 10 6 H 0.000000 7 H 2.829974 0.000000 8 H 2.338088 1.779352 0.000000 9 C 3.395585 3.460565 3.869489 0.000000 10 C 3.810348 2.859617 3.446673 1.342293 0.000000 11 H 4.360756 2.537242 2.749675 3.326906 2.116894 12 H 2.511112 4.307866 4.099145 2.208892 3.355176 13 H 4.172311 4.370693 4.924756 1.092250 2.176822 14 H 4.821108 3.409112 4.273415 2.164256 1.095168 15 C 4.653290 4.799979 3.653101 4.220785 3.890324 16 O 4.939867 5.699543 4.566293 4.370964 4.433659 17 C 4.392542 5.303658 4.528616 3.193010 3.583240 18 C 2.925304 3.939260 3.160553 2.425419 2.808327 19 C 3.566207 3.437555 2.640446 2.872282 2.460197 20 H 2.724837 4.281166 3.101331 3.422570 3.805722 21 H 3.160661 3.163736 1.826888 3.646540 3.251704 22 O 5.498758 5.404052 4.132087 5.345678 4.847560 23 O 5.425060 6.120256 5.558501 3.531731 3.928406 11 12 13 14 15 11 H 0.000000 12 H 4.841358 0.000000 13 H 4.279065 2.514440 0.000000 14 H 2.342589 4.335015 2.618941 0.000000 15 C 3.346925 4.544747 5.120183 4.606973 0.000000 16 O 4.466073 4.253238 5.083373 5.214707 1.397824 17 C 4.306414 3.079252 3.743886 4.401335 2.288788 18 C 3.511020 2.185728 3.264340 3.833162 2.359125 19 C 2.220926 3.542389 3.875701 3.296379 1.527586 20 H 4.178927 2.558801 4.248102 4.859763 2.503173 21 H 2.549811 3.901835 4.710067 4.124864 1.831041 22 O 3.827147 5.701918 6.276080 5.456436 1.218273 23 O 4.845688 3.755313 3.805781 4.523257 3.068397 16 17 18 19 20 16 O 0.000000 17 C 1.483159 0.000000 18 C 2.277886 1.509665 0.000000 19 C 2.364432 2.279985 1.567974 0.000000 20 H 2.321641 2.088016 1.135897 2.166464 0.000000 21 H 2.817854 3.078203 2.089108 1.196854 2.082656 22 O 2.252120 3.440958 3.527445 2.522988 3.481721 23 O 2.218688 1.211613 2.581058 3.125632 3.288498 21 22 23 21 H 0.000000 22 O 2.441998 0.000000 23 O 4.107836 4.115486 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.240491 0.236584 -1.135428 2 6 0 1.319395 -0.959780 -0.783979 3 6 0 1.030784 1.029516 0.901590 4 6 0 1.926405 1.458641 -0.265800 5 1 0 3.287535 -0.101987 -0.909682 6 1 0 2.197516 0.484829 -2.222095 7 1 0 2.864924 1.931750 0.116652 8 1 0 1.434887 2.250748 -0.892966 9 6 0 1.723243 -1.294333 0.630911 10 6 0 1.609808 -0.252574 1.469731 11 1 0 0.944430 1.735503 1.763100 12 1 0 1.453886 -1.802903 -1.501694 13 1 0 2.073086 -2.297458 0.884603 14 1 0 1.885250 -0.268265 2.529580 15 6 0 -1.826884 0.919399 0.073218 16 8 0 -2.369553 -0.241444 -0.485233 17 6 0 -1.332007 -1.284399 -0.296810 18 6 0 -0.119231 -0.496463 -0.729732 19 6 0 -0.332706 0.681087 0.283357 20 1 0 -0.424218 -0.081769 -1.742290 21 1 0 -0.217674 1.577751 -0.501003 22 8 0 -2.538602 1.901730 0.185790 23 8 0 -1.708772 -2.117069 0.498623 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3790683 0.7810760 0.6265661 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.3940812336 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\endo_am1_optfreq no eigen v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999432 -0.030437 -0.013886 0.004013 Ang= -3.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.254830312662E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-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 0.001286651 -0.000949882 -0.001135166 2 6 -0.009931149 0.006326845 -0.008416486 3 6 -0.024097963 -0.005264770 -0.047663322 4 6 -0.001973907 -0.003610684 0.005652390 5 1 0.001276499 -0.000653396 0.002681439 6 1 0.002529782 0.000906493 -0.002303837 7 1 -0.003258036 -0.001759605 -0.002262318 8 1 -0.001200938 0.000776211 0.000260223 9 6 0.001275776 0.000632397 -0.000803810 10 6 -0.001142168 0.003143145 -0.003958195 11 1 0.008009639 0.004060732 0.008400178 12 1 -0.000598357 0.000018926 0.000067199 13 1 -0.000398652 0.000004696 0.000758514 14 1 0.000274158 -0.000242171 -0.000613101 15 6 -0.026326122 -0.004780928 -0.040582690 16 8 -0.009473490 0.006398802 -0.007872062 17 6 0.008753188 0.034287515 -0.004652725 18 6 0.000649541 -0.014136520 -0.004554701 19 6 0.056133013 0.006079176 0.100884328 20 1 -0.005210536 -0.008240095 0.005905835 21 1 0.003501510 0.002017805 -0.004886997 22 8 0.000063626 0.000468288 -0.000792254 23 8 -0.000142063 -0.025482980 0.005887557 ------------------------------------------------------------------- Cartesian Forces: Max 0.100884328 RMS 0.017708806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015705156 RMS 0.003453835 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00078 0.00501 0.00891 0.01074 0.01238 Eigenvalues --- 0.01388 0.01871 0.02244 0.02365 0.02748 Eigenvalues --- 0.03223 0.03380 0.03668 0.03712 0.04240 Eigenvalues --- 0.04288 0.04365 0.04540 0.04689 0.05205 Eigenvalues --- 0.05665 0.06192 0.06578 0.07159 0.07732 Eigenvalues --- 0.08563 0.08864 0.09253 0.10232 0.10582 Eigenvalues --- 0.10769 0.11086 0.12962 0.14085 0.15948 Eigenvalues --- 0.18530 0.19812 0.21293 0.25479 0.26146 Eigenvalues --- 0.27154 0.28023 0.29817 0.30638 0.31015 Eigenvalues --- 0.31605 0.31950 0.33010 0.33648 0.33796 Eigenvalues --- 0.35031 0.35723 0.36354 0.37387 0.38921 Eigenvalues --- 0.39586 0.40872 0.42195 0.52343 0.57783 Eigenvalues --- 0.71249 1.18144 1.19249 Eigenvectors required to have negative eigenvalues: D64 D61 D52 D46 D49 1 -0.37484 -0.34856 0.34559 0.32776 0.31090 D69 D72 D71 D74 D70 1 0.19279 0.17701 0.16787 0.15208 0.13616 RFO step: Lambda0=3.533690539D-02 Lambda=-1.89277663D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.973 Iteration 1 RMS(Cart)= 0.07107162 RMS(Int)= 0.02665455 Iteration 2 RMS(Cart)= 0.02405441 RMS(Int)= 0.00441433 Iteration 3 RMS(Cart)= 0.00086201 RMS(Int)= 0.00431564 Iteration 4 RMS(Cart)= 0.00000550 RMS(Int)= 0.00431564 Iteration 5 RMS(Cart)= 0.00000029 RMS(Int)= 0.00431564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92952 0.00047 0.00000 -0.01565 -0.01881 2.91071 R2 2.89586 -0.00002 0.00000 -0.01975 -0.02125 2.87461 R3 2.12280 0.00000 0.00000 -0.00064 -0.00064 2.12216 R4 2.10797 -0.00007 0.00000 -0.00040 -0.00040 2.10757 R5 2.85150 -0.00115 0.00000 -0.01221 -0.00851 2.84300 R6 2.10775 -0.00006 0.00000 0.00235 0.00235 2.11010 R7 2.85796 -0.00073 0.00000 -0.02545 -0.02531 2.83265 R8 2.89633 0.00238 0.00000 0.04225 0.04510 2.94143 R9 2.86704 0.00068 0.00000 0.00730 0.00555 2.87259 R10 2.11115 -0.00024 0.00000 -0.00146 -0.00146 2.10969 R11 2.90473 -0.00173 0.00000 0.01746 0.01698 2.92170 R12 2.11355 0.00030 0.00000 -0.00309 -0.00309 2.11047 R13 2.12320 -0.00066 0.00000 -0.00280 -0.00280 2.12040 R14 2.53657 -0.00050 0.00000 -0.00908 -0.00684 2.52972 R15 2.06405 0.00001 0.00000 0.00047 0.00047 2.06452 R16 2.06957 -0.00006 0.00000 -0.00026 -0.00026 2.06931 R17 2.64151 -0.00001 0.00000 -0.00141 0.00045 2.64195 R18 2.88672 -0.00294 0.00000 0.01076 0.01285 2.89957 R19 2.30220 0.00049 0.00000 0.00110 0.00110 2.30330 R20 2.80276 -0.00093 0.00000 -0.02593 -0.02981 2.77296 R21 2.85285 -0.00100 0.00000 -0.04763 -0.04470 2.80816 R22 2.28962 0.00077 0.00000 0.00080 0.00080 2.29041 R23 2.96304 -0.00024 0.00000 0.07315 0.06869 3.03173 R24 2.14653 -0.00040 0.00000 0.01172 0.01172 2.15826 R25 2.26173 -0.00132 0.00000 0.03737 0.03737 2.29909 A1 1.94443 0.00093 0.00000 -0.00785 -0.01154 1.93289 A2 1.85007 0.00005 0.00000 -0.00279 -0.00128 1.84879 A3 1.94949 -0.00049 0.00000 0.00239 0.00295 1.95244 A4 1.89373 -0.00042 0.00000 0.00435 0.00499 1.89873 A5 1.94707 -0.00030 0.00000 -0.00217 -0.00065 1.94642 A6 1.87418 0.00021 0.00000 0.00675 0.00626 1.88044 A7 1.79739 0.00088 0.00000 0.02725 0.02780 1.82519 A8 1.94533 -0.00029 0.00000 -0.02101 -0.02160 1.92372 A9 1.91443 -0.00063 0.00000 -0.01556 -0.01314 1.90129 A10 1.98613 0.00000 0.00000 0.00640 0.00688 1.99302 A11 1.86385 0.00033 0.00000 0.00737 0.00347 1.86731 A12 1.94911 -0.00023 0.00000 -0.00223 -0.00168 1.94743 A13 1.87424 0.00006 0.00000 0.00180 0.00231 1.87655 A14 2.04384 -0.00066 0.00000 -0.04857 -0.05110 1.99274 A15 1.84987 -0.00016 0.00000 0.05949 0.05581 1.90568 A16 1.84912 0.00102 0.00000 -0.02948 -0.02908 1.82005 A17 1.87297 -0.00051 0.00000 -0.01914 -0.01818 1.85479 A18 1.96583 0.00024 0.00000 0.03419 0.03680 2.00263 A19 1.90575 -0.00111 0.00000 0.00942 0.01162 1.91737 A20 1.93842 0.00021 0.00000 0.03497 0.03501 1.97343 A21 1.92658 0.00040 0.00000 0.02787 0.02523 1.95182 A22 1.94649 0.00076 0.00000 -0.02232 -0.02307 1.92342 A23 1.83356 -0.00018 0.00000 -0.02841 -0.02700 1.80655 A24 1.97281 -0.00018 0.00000 0.00097 0.00337 1.97618 A25 2.10265 0.00004 0.00000 -0.00389 -0.00558 2.09706 A26 2.20769 0.00014 0.00000 0.00334 0.00150 2.20919 A27 2.04214 0.00041 0.00000 -0.00590 -0.01127 2.03087 A28 2.06064 0.00000 0.00000 0.00094 -0.00098 2.05967 A29 2.18021 -0.00041 0.00000 0.00240 0.00077 2.18098 A30 1.88088 -0.00099 0.00000 0.03399 0.03128 1.91215 A31 2.07116 0.00044 0.00000 -0.01144 -0.01323 2.05793 A32 2.32472 0.00075 0.00000 -0.00985 -0.01165 2.31307 A33 1.83552 0.00251 0.00000 -0.02424 -0.02883 1.80669 A34 1.73000 0.00201 0.00000 -0.02414 -0.01982 1.71018 A35 1.92745 0.00130 0.00000 0.04411 0.03602 1.96347 A36 2.49272 -0.00234 0.00000 0.04156 0.03539 2.52810 A37 2.23263 -0.00106 0.00000 0.04389 0.03232 2.26495 A38 1.96357 -0.00064 0.00000 0.03927 0.03833 2.00191 A39 1.91269 -0.00010 0.00000 -0.03643 -0.03062 1.88208 A40 1.66826 0.00190 0.00000 0.02909 0.02901 1.69727 A41 1.80337 0.00026 0.00000 -0.04297 -0.03863 1.76473 A42 1.83923 -0.00006 0.00000 -0.04500 -0.04820 1.79103 A43 2.66293 -0.00394 0.00000 0.11424 0.09749 2.76042 A44 1.88529 0.00098 0.00000 -0.07497 -0.07303 1.81226 A45 1.57930 0.00239 0.00000 0.00291 0.00994 1.58924 A46 1.73295 0.00360 0.00000 -0.05062 -0.04767 1.68528 A47 1.45754 0.00249 0.00000 -0.07180 -0.06335 1.39418 A48 1.69725 0.00268 0.00000 -0.06791 -0.06683 1.63043 A49 3.85224 -0.00035 0.00000 -0.01290 -0.01145 3.84079 A50 4.16703 0.00028 0.00000 0.03657 0.03847 4.20550 D1 -1.13563 0.00096 0.00000 0.03453 0.03593 -1.09970 D2 3.01160 0.00057 0.00000 0.02118 0.02230 3.03390 D3 0.84380 0.00151 0.00000 0.04993 0.04798 0.89179 D4 0.92110 0.00098 0.00000 0.03391 0.03506 0.95616 D5 -1.21486 0.00059 0.00000 0.02057 0.02144 -1.19342 D6 2.90053 0.00153 0.00000 0.04932 0.04712 2.94765 D7 2.95709 0.00101 0.00000 0.04159 0.04334 3.00043 D8 0.82113 0.00062 0.00000 0.02825 0.02972 0.85085 D9 -1.34667 0.00156 0.00000 0.05699 0.05540 -1.29127 D10 0.23089 -0.00178 0.00000 -0.06323 -0.06300 0.16788 D11 2.35944 -0.00189 0.00000 0.00077 0.00234 2.36178 D12 -1.79932 -0.00212 0.00000 -0.05802 -0.05790 -1.85722 D13 0.32924 -0.00223 0.00000 0.00599 0.00744 0.33667 D14 2.42270 -0.00194 0.00000 -0.06775 -0.06837 2.35433 D15 -1.73193 -0.00205 0.00000 -0.00374 -0.00302 -1.73495 D16 0.98609 -0.00003 0.00000 0.04463 0.04690 1.03300 D17 -2.14643 -0.00003 0.00000 -0.00253 -0.00110 -2.14753 D18 3.09439 0.00019 0.00000 0.04023 0.04266 3.13705 D19 -0.03813 0.00020 0.00000 -0.00693 -0.00534 -0.04348 D20 -1.02998 0.00015 0.00000 0.04698 0.04764 -0.98234 D21 2.12069 0.00015 0.00000 -0.00018 -0.00037 2.12032 D22 -3.02927 -0.00151 0.00000 -0.20117 -0.19726 3.05666 D23 -0.98466 -0.00022 0.00000 -0.07583 -0.07246 -1.05712 D24 1.05533 -0.00074 0.00000 -0.13130 -0.12950 0.92583 D25 -1.09320 -0.00062 0.00000 -0.17312 -0.16947 -1.26267 D26 0.95141 0.00068 0.00000 -0.04778 -0.04468 0.90673 D27 2.99140 0.00015 0.00000 -0.10324 -0.10171 2.88969 D28 1.08832 -0.00053 0.00000 -0.16139 -0.15948 0.92884 D29 3.13294 0.00077 0.00000 -0.03605 -0.03469 3.09825 D30 -1.11026 0.00024 0.00000 -0.09151 -0.09172 -1.20198 D31 0.78455 0.00063 0.00000 0.02977 0.03204 0.81659 D32 -1.35113 0.00085 0.00000 -0.03815 -0.03844 -1.38958 D33 2.90070 0.00036 0.00000 -0.00680 -0.00643 2.89427 D34 2.86018 0.00157 0.00000 -0.03811 -0.03357 2.82662 D35 0.72451 0.00178 0.00000 -0.10603 -0.10406 0.62045 D36 -1.30685 0.00130 0.00000 -0.07468 -0.07204 -1.37889 D37 -1.21323 0.00127 0.00000 0.02261 0.02453 -1.18870 D38 2.93428 0.00148 0.00000 -0.04531 -0.04596 2.88832 D39 0.90292 0.00099 0.00000 -0.01396 -0.01394 0.88898 D40 -1.02171 0.00013 0.00000 0.04896 0.05075 -0.97096 D41 2.13959 0.00011 0.00000 0.18486 0.18633 2.32592 D42 3.06458 0.00028 0.00000 0.12356 0.12590 -3.09271 D43 -0.05731 0.00026 0.00000 0.25946 0.26148 0.20417 D44 0.96056 -0.00027 0.00000 0.10916 0.10735 1.06790 D45 -2.16133 -0.00029 0.00000 0.24506 0.24293 -1.91840 D46 -1.98601 -0.01490 0.00000 0.21524 0.22135 -1.76466 D47 1.06035 0.00075 0.00000 -0.06345 -0.05788 1.00247 D48 -0.64626 -0.00291 0.00000 0.01107 0.01196 -0.63430 D49 2.29853 -0.01465 0.00000 0.19378 0.20072 2.49925 D50 -0.93829 0.00100 0.00000 -0.08490 -0.07851 -1.01681 D51 -2.64490 -0.00266 0.00000 -0.01038 -0.00867 -2.65358 D52 0.27016 -0.01571 0.00000 0.22257 0.22765 0.49780 D53 -2.96666 -0.00006 0.00000 -0.05611 -0.05158 -3.01825 D54 1.60991 -0.00372 0.00000 0.01841 0.01826 1.62817 D55 0.06291 -0.00056 0.00000 -0.05985 -0.05975 0.00316 D56 -3.09989 -0.00053 0.00000 -0.20613 -0.20594 2.97736 D57 -3.08841 -0.00057 0.00000 -0.00934 -0.00810 -3.09651 D58 0.03198 -0.00054 0.00000 -0.15561 -0.15429 -0.12231 D59 0.24687 0.00001 0.00000 0.13055 0.13659 0.38347 D60 -3.00051 0.00169 0.00000 0.23410 0.23521 -2.76529 D61 -2.86928 0.01115 0.00000 -0.39404 -0.40462 3.00928 D62 0.36406 -0.00390 0.00000 -0.12411 -0.13079 0.23328 D63 2.04510 -0.00114 0.00000 -0.19927 -0.20060 1.84450 D64 0.39974 0.00918 0.00000 -0.51938 -0.52346 -0.12372 D65 -2.65010 -0.00587 0.00000 -0.24945 -0.24962 -2.89972 D66 -0.96907 -0.00311 0.00000 -0.32460 -0.31943 -1.28850 D67 -0.78779 0.00407 0.00000 -0.10482 -0.09996 -0.88775 D68 1.95359 0.00452 0.00000 -0.01037 -0.01159 1.94200 D69 3.13817 -0.00725 0.00000 0.15859 0.15028 -2.99474 D70 0.96854 -0.00757 0.00000 0.04473 0.03638 1.00491 D71 -0.90383 -0.00808 0.00000 0.09111 0.08589 -0.81794 D72 0.64529 -0.01076 0.00000 0.01839 0.01634 0.66164 D73 -1.52434 -0.01107 0.00000 -0.09547 -0.09756 -1.62190 D74 2.88648 -0.01159 0.00000 -0.04908 -0.04804 2.83843 D75 0.02202 -0.00056 0.00000 0.07280 0.06353 0.08555 D76 3.11922 0.00635 0.00000 -0.04666 -0.02947 3.08975 D77 1.64321 0.00300 0.00000 0.04255 0.04688 1.69009 D78 2.38076 -0.00091 0.00000 0.16793 0.15181 2.53256 D79 -0.80523 0.00600 0.00000 0.04848 0.05880 -0.74643 D80 -2.28124 0.00266 0.00000 0.13769 0.13515 -2.14609 D81 -2.06128 -0.00005 0.00000 0.12382 0.11101 -1.95026 D82 1.03593 0.00687 0.00000 0.00436 0.01801 1.05393 D83 -0.44008 0.00352 0.00000 0.09357 0.09436 -0.34573 Item Value Threshold Converged? Maximum Force 0.015705 0.000450 NO RMS Force 0.003454 0.000300 NO Maximum Displacement 0.410340 0.001800 NO RMS Displacement 0.084838 0.001200 NO Predicted change in Energy= 1.827939D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.761398 -0.699130 1.507080 2 6 0 -0.699551 -1.414232 0.144263 3 6 0 -0.930562 1.161953 -0.182037 4 6 0 -0.753645 0.810978 1.324061 5 1 0 -1.738514 -1.002343 1.970148 6 1 0 0.055795 -1.032851 2.188747 7 1 0 -1.505945 1.333137 1.963330 8 1 0 0.227807 1.203320 1.700699 9 6 0 -1.966798 -1.005154 -0.555813 10 6 0 -2.077189 0.319230 -0.716634 11 1 0 -1.250663 2.214534 -0.371666 12 1 0 -0.593073 -2.516029 0.291021 13 1 0 -2.668461 -1.764543 -0.908730 14 1 0 -2.840842 0.816049 -1.324167 15 6 0 1.680175 0.851037 -1.677441 16 8 0 2.173876 -0.420823 -1.982737 17 6 0 0.974283 -1.265864 -1.972673 18 6 0 0.440616 -0.851021 -0.649292 19 6 0 0.331038 0.719400 -0.958525 20 1 0 1.380613 -0.913171 -0.003585 21 1 0 1.043324 1.027657 -0.021610 22 8 0 2.352225 1.816014 -1.998032 23 8 0 0.680813 -1.667783 -3.077827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540281 0.000000 3 C 2.519000 2.607023 0.000000 4 C 1.521178 2.519208 1.556540 0.000000 5 H 1.122999 2.140783 3.157351 2.162297 0.000000 6 H 1.115278 2.212671 3.377970 2.191479 1.807833 7 H 2.211928 3.392243 2.227772 1.116812 2.347041 8 H 2.152982 3.183404 2.210933 1.122068 2.967149 9 C 2.408769 1.504449 2.431018 2.881667 2.536257 10 C 2.777276 2.375693 1.520108 2.481536 3.013313 11 H 3.501215 3.706461 1.116401 2.256654 4.008789 12 H 2.192773 1.116616 3.723605 3.487396 2.534314 13 H 3.257013 2.260115 3.480338 3.909627 3.119886 14 H 3.825678 3.422802 2.252394 3.371873 3.920994 15 C 4.301799 3.756747 3.024707 3.864467 5.331732 16 O 4.568600 3.710469 3.922401 4.585044 5.591982 17 C 3.929689 2.702805 3.567787 4.262331 4.793178 18 C 2.473428 1.498972 2.480024 2.842995 3.410715 19 C 3.047105 2.613549 1.546099 2.528858 3.978011 20 H 2.629854 2.144762 3.111191 3.048014 3.692225 21 H 2.928431 3.004655 1.984943 2.255411 3.978269 22 O 5.320376 4.933280 3.808191 4.657556 6.357966 23 O 4.903022 3.514478 4.357697 5.251528 5.637198 6 7 8 9 10 6 H 0.000000 7 H 2.843896 0.000000 8 H 2.295265 1.758330 0.000000 9 C 3.409437 3.467863 3.845191 0.000000 10 C 3.849543 2.921735 3.455158 1.338672 0.000000 11 H 4.336826 2.508831 2.739183 3.303506 2.096265 12 H 2.494436 4.294885 4.061354 2.210654 3.355095 13 H 4.189428 4.381300 4.899561 1.092498 2.174537 14 H 4.914215 3.585661 4.326245 2.161273 1.095031 15 C 4.597289 4.861995 3.693955 4.243102 3.914557 16 O 4.718276 5.673526 4.471322 4.418455 4.496915 17 C 4.267943 5.329020 4.488625 3.274969 3.660824 18 C 2.869777 3.922428 3.128588 2.414154 2.777294 19 C 3.612681 3.505483 2.704867 2.901089 2.453203 20 H 2.564330 4.152935 2.951793 3.393903 3.739471 21 H 3.179086 3.245316 1.913707 3.671312 3.274528 22 O 5.560462 5.550768 4.309194 5.356580 4.847891 23 O 5.341403 6.261045 5.593098 3.716110 4.138843 11 12 13 14 15 11 H 0.000000 12 H 4.821806 0.000000 13 H 4.258127 2.512244 0.000000 14 H 2.322001 4.331748 2.619496 0.000000 15 C 3.486257 4.514381 5.132525 4.534934 0.000000 16 O 4.611738 4.149202 5.138804 5.206819 1.398060 17 C 4.430212 3.023877 3.827564 4.394326 2.250936 18 C 3.512140 2.173696 3.250875 3.741998 2.343203 19 C 2.254243 3.589338 3.894798 3.194348 1.534386 20 H 4.103856 2.559567 4.235460 4.749191 2.450298 21 H 2.606453 3.915769 4.728712 4.102217 1.782849 22 O 3.972995 5.716742 6.262128 5.331226 1.218855 23 O 5.111388 3.700195 3.991488 4.652612 3.050288 16 17 18 19 20 16 O 0.000000 17 C 1.467385 0.000000 18 C 2.228752 1.486012 0.000000 19 C 2.396908 2.320244 1.604323 0.000000 20 H 2.188313 2.041275 1.142101 2.163054 0.000000 21 H 2.687426 3.011918 2.070428 1.216628 1.970001 22 O 2.243987 3.375993 3.547734 2.523555 3.517143 23 O 2.232346 1.212035 2.573436 3.211296 3.241931 21 22 23 21 H 0.000000 22 O 2.498193 0.000000 23 O 4.091121 4.012033 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.212903 0.082701 -1.201874 2 6 0 1.303627 -1.035934 -0.659347 3 6 0 1.101420 1.105182 0.814186 4 6 0 1.993351 1.376356 -0.432305 5 1 0 3.266470 -0.266017 -1.030058 6 1 0 2.078841 0.231518 -2.299018 7 1 0 2.946616 1.889096 -0.157256 8 1 0 1.489877 2.108875 -1.117116 9 6 0 1.755684 -1.235549 0.761627 10 6 0 1.650114 -0.130251 1.509433 11 1 0 1.149263 1.903584 1.593043 12 1 0 1.389189 -1.947154 -1.299026 13 1 0 2.089144 -2.219942 1.098268 14 1 0 1.783737 -0.092404 2.595621 15 6 0 -1.817052 0.935988 0.037817 16 8 0 -2.310018 -0.194736 -0.620225 17 6 0 -1.359355 -1.249154 -0.249200 18 6 0 -0.106997 -0.532008 -0.603507 19 6 0 -0.326916 0.741213 0.347490 20 1 0 -0.372897 -0.121454 -1.635561 21 1 0 -0.252197 1.533099 -0.573117 22 8 0 -2.589163 1.855153 0.248978 23 8 0 -1.851909 -2.081726 0.481035 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3906490 0.7599894 0.6211408 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6326292673 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\endo_am1_optfreq no eigen v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999630 0.026116 -0.001214 0.007452 Ang= 3.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.219452697189E-02 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 1.0000 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 -0.006925766 -0.001191603 0.001157586 2 6 -0.012896566 -0.000777985 -0.004100113 3 6 -0.030915477 0.000925187 -0.037944613 4 6 0.011793431 0.004289067 -0.012491381 5 1 0.001090384 -0.000834804 0.003493600 6 1 0.002252654 0.000278286 -0.001645532 7 1 -0.006532598 -0.003273796 -0.005615565 8 1 0.001777131 0.002581106 -0.001219237 9 6 -0.000630993 -0.004689083 -0.002936176 10 6 0.006095142 0.005349719 -0.008470241 11 1 0.012086869 0.005281339 0.005682844 12 1 -0.001431363 -0.001024537 -0.001637002 13 1 -0.000810113 -0.000014730 0.000732049 14 1 -0.003379520 0.000733543 0.004783457 15 6 -0.026109669 0.015318520 -0.047370341 16 8 -0.006381343 0.012646138 -0.019753629 17 6 0.007907272 0.014883215 -0.011813749 18 6 0.002331248 -0.003950309 0.005903026 19 6 0.060296348 -0.025548636 0.115378569 20 1 -0.006003439 -0.010762367 0.009972633 21 1 -0.004900835 0.008071240 -0.005232897 22 8 0.001803488 0.001035251 0.004635237 23 8 -0.000516287 -0.019324761 0.008491474 ------------------------------------------------------------------- Cartesian Forces: Max 0.115378569 RMS 0.019467530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015886794 RMS 0.004364353 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- 0.00168 0.00538 0.00658 0.01076 0.01214 Eigenvalues --- 0.01445 0.01887 0.02221 0.02379 0.02716 Eigenvalues --- 0.03215 0.03377 0.03653 0.03843 0.04230 Eigenvalues --- 0.04281 0.04370 0.04510 0.04702 0.05189 Eigenvalues --- 0.05604 0.06096 0.06453 0.06629 0.07197 Eigenvalues --- 0.08544 0.08834 0.09228 0.10164 0.10424 Eigenvalues --- 0.10744 0.11162 0.13236 0.14064 0.16148 Eigenvalues --- 0.18186 0.19573 0.20772 0.25505 0.25872 Eigenvalues --- 0.26739 0.27961 0.29736 0.30618 0.31001 Eigenvalues --- 0.31607 0.31945 0.33018 0.33669 0.33780 Eigenvalues --- 0.35124 0.35824 0.36350 0.37343 0.38887 Eigenvalues --- 0.39490 0.40726 0.42180 0.52300 0.57824 Eigenvalues --- 0.71206 1.18089 1.19258 Eigenvectors required to have negative eigenvalues: D64 D61 D52 D46 D49 1 -0.44665 -0.37161 0.36274 0.34894 0.32376 D72 D22 D28 D25 D66 1 0.14814 -0.13739 -0.13300 -0.12810 -0.11259 RFO step: Lambda0=2.982549021D-02 Lambda=-3.01468436D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.930 Iteration 1 RMS(Cart)= 0.08751117 RMS(Int)= 0.02286759 Iteration 2 RMS(Cart)= 0.01814928 RMS(Int)= 0.00176514 Iteration 3 RMS(Cart)= 0.00047950 RMS(Int)= 0.00173054 Iteration 4 RMS(Cart)= 0.00000069 RMS(Int)= 0.00173054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91071 0.00165 0.00000 0.00337 0.00322 2.91393 R2 2.87461 0.00501 0.00000 0.01307 0.01169 2.88630 R3 2.12216 0.00072 0.00000 -0.00498 -0.00498 2.11719 R4 2.10757 0.00056 0.00000 0.00538 0.00538 2.11295 R5 2.84300 -0.00059 0.00000 -0.01069 -0.01201 2.83098 R6 2.11010 0.00066 0.00000 -0.00243 -0.00243 2.10767 R7 2.83265 0.00427 0.00000 0.02878 0.02805 2.86069 R8 2.94143 -0.01589 0.00000 -0.08096 -0.08197 2.85946 R9 2.87259 0.00062 0.00000 -0.00278 -0.00244 2.87015 R10 2.10969 0.00055 0.00000 0.01230 0.01230 2.12199 R11 2.92170 -0.01037 0.00000 -0.01235 -0.01010 2.91160 R12 2.11047 -0.00034 0.00000 0.00605 0.00605 2.11652 R13 2.12040 0.00205 0.00000 0.01411 0.01411 2.13451 R14 2.52972 0.00391 0.00000 -0.00100 -0.00217 2.52756 R15 2.06452 0.00029 0.00000 0.00134 0.00134 2.06586 R16 2.06931 0.00004 0.00000 0.00023 0.00023 2.06954 R17 2.64195 0.00291 0.00000 -0.01551 -0.01635 2.62561 R18 2.89957 -0.00018 0.00000 -0.01740 -0.01493 2.88463 R19 2.30330 0.00059 0.00000 -0.00060 -0.00060 2.30270 R20 2.77296 0.00863 0.00000 -0.01564 -0.01810 2.75486 R21 2.80816 0.01000 0.00000 0.03507 0.03305 2.84121 R22 2.29041 -0.00121 0.00000 -0.00457 -0.00457 2.28584 R23 3.03173 0.00193 0.00000 0.04548 0.05072 3.08245 R24 2.15826 0.00128 0.00000 0.01577 0.01577 2.17402 R25 2.29909 -0.00485 0.00000 0.02069 0.02069 2.31978 A1 1.93289 -0.00208 0.00000 -0.01485 -0.01620 1.91669 A2 1.84879 0.00163 0.00000 0.04314 0.04270 1.89148 A3 1.95244 -0.00003 0.00000 -0.01451 -0.01415 1.93829 A4 1.89873 0.00089 0.00000 0.02373 0.02495 1.92368 A5 1.94642 0.00037 0.00000 -0.01925 -0.02058 1.92584 A6 1.88044 -0.00065 0.00000 -0.01360 -0.01339 1.86705 A7 1.82519 0.00124 0.00000 0.02082 0.02196 1.84715 A8 1.92372 0.00249 0.00000 0.04242 0.04149 1.96522 A9 1.90129 -0.00646 0.00000 -0.07556 -0.07626 1.82503 A10 1.99302 -0.00137 0.00000 -0.01829 -0.01912 1.97389 A11 1.86731 0.00174 0.00000 0.02574 0.02585 1.89316 A12 1.94743 0.00191 0.00000 0.00135 0.00280 1.95023 A13 1.87655 0.00168 0.00000 0.01801 0.01788 1.89444 A14 1.99274 0.00024 0.00000 -0.00549 -0.00527 1.98747 A15 1.90568 -0.00238 0.00000 0.04669 0.04806 1.95374 A16 1.82005 0.00147 0.00000 -0.01233 -0.01300 1.80705 A17 1.85479 0.00174 0.00000 -0.01243 -0.01365 1.84115 A18 2.00263 -0.00208 0.00000 -0.03525 -0.03633 1.96630 A19 1.91737 0.00314 0.00000 0.02204 0.02116 1.93853 A20 1.97343 -0.00289 0.00000 -0.01300 -0.01318 1.96025 A21 1.95182 -0.00288 0.00000 -0.04585 -0.04517 1.90665 A22 1.92342 -0.00329 0.00000 -0.01019 -0.01006 1.91336 A23 1.80655 0.00338 0.00000 0.00284 0.00143 1.80799 A24 1.97618 -0.00290 0.00000 0.00098 -0.00081 1.97537 A25 2.09706 0.00172 0.00000 0.00345 0.00432 2.10139 A26 2.20919 0.00122 0.00000 -0.00488 -0.00399 2.20520 A27 2.03087 0.00262 0.00000 -0.00301 -0.00330 2.02758 A28 2.05967 -0.00105 0.00000 0.00255 0.00259 2.06226 A29 2.18098 -0.00129 0.00000 -0.00167 -0.00150 2.17948 A30 1.91215 -0.00196 0.00000 0.02546 0.02356 1.93572 A31 2.05793 0.00240 0.00000 -0.00768 -0.01382 2.04411 A32 2.31307 -0.00041 0.00000 -0.01650 -0.02269 2.29038 A33 1.80669 0.00353 0.00000 0.05229 0.04972 1.85641 A34 1.71018 0.00286 0.00000 0.06761 0.06116 1.77134 A35 1.96347 0.00129 0.00000 -0.01639 -0.01347 1.94999 A36 2.52810 -0.00583 0.00000 -0.07679 -0.07485 2.45325 A37 2.26495 0.00203 0.00000 0.04679 0.04519 2.31013 A38 2.00191 -0.00096 0.00000 0.02493 0.02208 2.02399 A39 1.88208 -0.00314 0.00000 -0.09595 -0.09593 1.78615 A40 1.69727 -0.00116 0.00000 0.03727 0.03106 1.72833 A41 1.76473 0.00145 0.00000 -0.02047 -0.01970 1.74504 A42 1.79103 0.00254 0.00000 0.00167 0.00364 1.79467 A43 2.76042 -0.00839 0.00000 -0.01915 -0.02603 2.73439 A44 1.81226 0.00178 0.00000 -0.05140 -0.05538 1.75687 A45 1.58924 -0.00365 0.00000 -0.07969 -0.08106 1.50818 A46 1.68528 0.00795 0.00000 0.03131 0.02542 1.71070 A47 1.39418 0.00341 0.00000 -0.01775 -0.01821 1.37598 A48 1.63043 0.00520 0.00000 -0.01107 -0.01273 1.61769 A49 3.84079 -0.00015 0.00000 0.01185 0.01110 3.85189 A50 4.20550 -0.00308 0.00000 -0.06395 -0.06369 4.14181 D1 -1.09970 -0.00001 0.00000 0.05700 0.05607 -1.04363 D2 3.03390 -0.00050 0.00000 0.04286 0.04084 3.07474 D3 0.89179 -0.00024 0.00000 0.06358 0.06216 0.95394 D4 0.95616 0.00091 0.00000 0.10244 0.10248 1.05864 D5 -1.19342 0.00042 0.00000 0.08830 0.08724 -1.10618 D6 2.94765 0.00068 0.00000 0.10902 0.10856 3.05621 D7 3.00043 0.00109 0.00000 0.10426 0.10419 3.10462 D8 0.85085 0.00060 0.00000 0.09011 0.08895 0.93980 D9 -1.29127 0.00087 0.00000 0.11084 0.11028 -1.18099 D10 0.16788 0.00096 0.00000 -0.06884 -0.06978 0.09810 D11 2.36178 -0.00255 0.00000 -0.12189 -0.12257 2.23921 D12 -1.85722 -0.00037 0.00000 -0.12656 -0.12733 -1.98455 D13 0.33667 -0.00388 0.00000 -0.17961 -0.18011 0.15656 D14 2.35433 -0.00036 0.00000 -0.11326 -0.11392 2.24042 D15 -1.73495 -0.00387 0.00000 -0.16631 -0.16671 -1.90166 D16 1.03300 -0.00311 0.00000 0.01595 0.01548 1.04848 D17 -2.14753 -0.00209 0.00000 0.00445 0.00446 -2.14307 D18 3.13705 0.00003 0.00000 0.07200 0.07080 -3.07533 D19 -0.04348 0.00104 0.00000 0.06049 0.05978 0.01630 D20 -0.98234 0.00287 0.00000 0.08071 0.08064 -0.90170 D21 2.12032 0.00389 0.00000 0.06920 0.06961 2.18994 D22 3.05666 0.00026 0.00000 -0.24921 -0.25053 2.80613 D23 -1.05712 -0.00072 0.00000 -0.09954 -0.10105 -1.15817 D24 0.92583 -0.00014 0.00000 -0.14538 -0.14570 0.78014 D25 -1.26267 -0.00049 0.00000 -0.24802 -0.24945 -1.51212 D26 0.90673 -0.00147 0.00000 -0.09836 -0.09997 0.80676 D27 2.88969 -0.00089 0.00000 -0.14420 -0.14462 2.74507 D28 0.92884 0.00027 0.00000 -0.25205 -0.25336 0.67548 D29 3.09825 -0.00071 0.00000 -0.10239 -0.10388 2.99437 D30 -1.20198 -0.00013 0.00000 -0.14822 -0.14853 -1.35051 D31 0.81659 -0.00287 0.00000 0.03210 0.03269 0.84928 D32 -1.38958 0.00066 0.00000 0.06640 0.06708 -1.32250 D33 2.89427 0.00021 0.00000 0.09605 0.09638 2.99065 D34 2.82662 0.00016 0.00000 0.02545 0.02519 2.85180 D35 0.62045 0.00368 0.00000 0.05975 0.05958 0.68003 D36 -1.37889 0.00323 0.00000 0.08940 0.08888 -1.29001 D37 -1.18870 -0.00459 0.00000 0.01337 0.01291 -1.17580 D38 2.88832 -0.00107 0.00000 0.04766 0.04730 2.93561 D39 0.88898 -0.00151 0.00000 0.07732 0.07659 0.96558 D40 -0.97096 0.00044 0.00000 0.03961 0.03947 -0.93149 D41 2.32592 -0.00126 0.00000 0.05388 0.05357 2.37949 D42 -3.09271 -0.00144 0.00000 0.04360 0.04375 -3.04895 D43 0.20417 -0.00314 0.00000 0.05787 0.05785 0.26203 D44 1.06790 -0.00062 0.00000 0.09612 0.09723 1.16513 D45 -1.91840 -0.00233 0.00000 0.11039 0.11133 -1.80707 D46 -1.76466 -0.01151 0.00000 0.23039 0.22846 -1.53620 D47 1.00247 0.00264 0.00000 -0.05150 -0.04926 0.95321 D48 -0.63430 -0.00188 0.00000 -0.01854 -0.01929 -0.65359 D49 2.49925 -0.01322 0.00000 0.19297 0.19058 2.68982 D50 -1.01681 0.00093 0.00000 -0.08892 -0.08715 -1.10395 D51 -2.65358 -0.00358 0.00000 -0.05596 -0.05717 -2.71075 D52 0.49780 -0.01502 0.00000 0.23481 0.23261 0.73041 D53 -3.01825 -0.00088 0.00000 -0.04707 -0.04512 -3.06337 D54 1.62817 -0.00539 0.00000 -0.01411 -0.01514 1.61302 D55 0.00316 0.00063 0.00000 -0.05846 -0.05811 -0.05494 D56 2.97736 0.00253 0.00000 -0.07344 -0.07288 2.90448 D57 -3.09651 -0.00047 0.00000 -0.04631 -0.04653 3.14015 D58 -0.12231 0.00143 0.00000 -0.06128 -0.06130 -0.18361 D59 0.38347 -0.00404 0.00000 -0.06986 -0.07245 0.31102 D60 -2.76529 -0.00081 0.00000 0.08843 0.08765 -2.67764 D61 3.00928 0.01406 0.00000 -0.29939 -0.29895 2.71033 D62 0.23328 0.00046 0.00000 -0.01861 -0.01812 0.21515 D63 1.84450 0.00476 0.00000 -0.03728 -0.03808 1.80641 D64 -0.12372 0.01018 0.00000 -0.48930 -0.48883 -0.61255 D65 -2.89972 -0.00342 0.00000 -0.20852 -0.20800 -3.10772 D66 -1.28850 0.00088 0.00000 -0.22719 -0.22795 -1.51646 D67 -0.88775 0.00724 0.00000 0.13815 0.13985 -0.74790 D68 1.94200 0.00263 0.00000 0.07280 0.07356 2.01556 D69 -2.99474 -0.01158 0.00000 -0.03780 -0.03480 -3.02954 D70 1.00491 -0.01047 0.00000 -0.16370 -0.16233 0.84258 D71 -0.81794 -0.01309 0.00000 -0.17048 -0.16937 -0.98731 D72 0.66164 -0.00848 0.00000 0.01903 0.02069 0.68233 D73 -1.62190 -0.00737 0.00000 -0.10687 -0.10684 -1.72873 D74 2.83843 -0.00999 0.00000 -0.11366 -0.11388 2.72456 D75 0.08555 0.00177 0.00000 0.10694 0.10688 0.19244 D76 3.08975 0.00373 0.00000 0.00066 -0.00091 3.08884 D77 1.69009 -0.00058 0.00000 0.01844 0.01821 1.70830 D78 2.53256 0.00275 0.00000 0.22048 0.22101 2.75357 D79 -0.74643 0.00470 0.00000 0.11420 0.11322 -0.63321 D80 -2.14609 0.00039 0.00000 0.13198 0.13233 -2.01376 D81 -1.95026 0.00442 0.00000 0.20916 0.20936 -1.74090 D82 1.05393 0.00637 0.00000 0.10288 0.10157 1.15550 D83 -0.34573 0.00206 0.00000 0.12066 0.12069 -0.22504 Item Value Threshold Converged? Maximum Force 0.015887 0.000450 NO RMS Force 0.004364 0.000300 NO Maximum Displacement 0.494397 0.001800 NO RMS Displacement 0.097743 0.001200 NO Predicted change in Energy= 4.621866D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725863 -0.744695 1.480350 2 6 0 -0.781835 -1.432113 0.101203 3 6 0 -0.912084 1.150695 -0.149705 4 6 0 -0.722191 0.772340 1.303034 5 1 0 -1.623303 -1.063388 2.070482 6 1 0 0.175743 -1.070986 2.055540 7 1 0 -1.509537 1.274648 1.921257 8 1 0 0.241811 1.217562 1.688172 9 6 0 -2.048992 -0.956887 -0.541255 10 6 0 -2.092308 0.370263 -0.701796 11 1 0 -1.209721 2.222233 -0.305098 12 1 0 -0.717841 -2.543274 0.173253 13 1 0 -2.804982 -1.674446 -0.870930 14 1 0 -2.815102 0.901795 -1.329814 15 6 0 1.660561 0.891092 -1.678563 16 8 0 2.226105 -0.350670 -1.940574 17 6 0 1.137961 -1.318834 -1.878916 18 6 0 0.389702 -0.851279 -0.661532 19 6 0 0.294614 0.738402 -1.014466 20 1 0 1.234315 -0.889614 0.118648 21 1 0 0.991955 1.052353 -0.054208 22 8 0 2.222477 1.866810 -2.144453 23 8 0 0.942436 -1.841643 -2.952046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541986 0.000000 3 C 2.506843 2.598233 0.000000 4 C 1.527366 2.511487 1.513164 0.000000 5 H 1.120366 2.173036 3.215156 2.184234 0.000000 6 H 1.118125 2.206083 3.313962 2.184125 1.799125 7 H 2.210495 3.341960 2.158981 1.120012 2.345553 8 H 2.197733 3.253781 2.171114 1.129536 2.971118 9 C 2.425404 1.498092 2.426473 2.855176 2.648343 10 C 2.805719 2.368692 1.518818 2.461347 3.156080 11 H 3.496370 3.701677 1.122911 2.219452 4.075505 12 H 2.223388 1.115332 3.713144 3.502816 2.570876 13 H 3.273483 2.257630 3.476298 3.879549 3.228259 14 H 3.869479 3.410148 2.253017 3.365847 4.104185 15 C 4.283637 3.811843 3.003881 3.818577 5.353419 16 O 4.535647 3.792898 3.912741 4.524886 5.604863 17 C 3.884346 2.760312 3.645742 4.237686 4.825721 18 C 2.417334 1.513813 2.442235 2.780641 3.400159 19 C 3.076533 2.667320 1.540752 2.530978 4.054844 20 H 2.391136 2.087934 2.973534 2.827150 3.464944 21 H 2.921497 3.056640 1.908967 2.204271 3.978724 22 O 5.352743 4.995173 3.783823 4.664129 6.414185 23 O 4.861343 3.530320 4.499606 5.263991 5.693372 6 7 8 9 10 6 H 0.000000 7 H 2.891401 0.000000 8 H 2.318787 1.767712 0.000000 9 C 3.421376 3.366708 3.866050 0.000000 10 C 3.850215 2.835126 3.446443 1.337525 0.000000 11 H 4.282221 2.438128 2.662600 3.296506 2.089527 12 H 2.551300 4.273035 4.166509 2.190687 3.338198 13 H 4.220559 4.262821 4.918908 1.093205 2.171944 14 H 4.929264 3.523206 4.307280 2.159501 1.095155 15 C 4.471908 4.812000 3.668016 4.297590 3.912718 16 O 4.548821 5.613414 4.423186 4.538948 4.550056 17 C 4.057985 5.308174 4.467718 3.475200 3.830575 18 C 2.734325 3.846748 3.134180 2.443941 2.766615 19 C 3.565523 3.487261 2.745293 2.930943 2.435300 20 H 2.214729 3.932194 2.808676 3.349642 3.650594 21 H 3.102548 3.195206 1.904179 3.677175 3.224483 22 O 5.519031 5.550548 4.362749 5.365534 4.789393 23 O 5.124222 6.282716 5.601896 3.942506 4.377879 11 12 13 14 15 11 H 0.000000 12 H 4.814647 0.000000 13 H 4.248427 2.490249 0.000000 14 H 2.317509 4.304209 2.616809 0.000000 15 C 3.449183 4.569561 5.212996 4.489243 0.000000 16 O 4.593421 4.235870 5.311154 5.230245 1.389410 17 C 4.530748 3.025665 4.085254 4.567211 2.279698 18 C 3.483056 2.187776 3.305670 3.713574 2.384385 19 C 2.228897 3.633888 3.930641 3.129932 1.526483 20 H 3.979506 2.559001 4.232156 4.658858 2.565650 21 H 2.505782 3.987941 4.745439 4.017900 1.763963 22 O 3.910184 5.784987 6.279944 5.193467 1.218536 23 O 5.305960 3.607811 4.289772 4.927188 3.099242 16 17 18 19 20 16 O 0.000000 17 C 1.457807 0.000000 18 C 2.293237 1.503504 0.000000 19 C 2.403001 2.385525 1.631162 0.000000 20 H 2.348298 2.045428 1.150444 2.194862 0.000000 21 H 2.655179 2.995564 2.086951 1.227576 1.964650 22 O 2.226835 3.375650 3.598073 2.503364 3.700805 23 O 2.212212 1.209615 2.555933 3.290976 3.228113 21 22 23 21 H 0.000000 22 O 2.558642 0.000000 23 O 4.095745 4.005413 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.160174 -0.105595 -1.245506 2 6 0 1.339652 -1.148393 -0.459987 3 6 0 1.125388 1.202168 0.626187 4 6 0 1.954272 1.280260 -0.637346 5 1 0 3.241340 -0.394668 -1.193178 6 1 0 1.875249 -0.101839 -2.326712 7 1 0 2.923630 1.793951 -0.411751 8 1 0 1.453649 1.971290 -1.377417 9 6 0 1.847697 -1.091815 0.948193 10 6 0 1.699112 0.111201 1.513567 11 1 0 1.186648 2.121909 1.267477 12 1 0 1.402347 -2.168268 -0.907076 13 1 0 2.243374 -1.989786 1.430050 14 1 0 1.802837 0.317072 2.584185 15 6 0 -1.800018 0.966727 -0.014023 16 8 0 -2.326603 -0.184694 -0.586213 17 6 0 -1.410034 -1.267032 -0.249098 18 6 0 -0.076194 -0.613069 -0.480895 19 6 0 -0.326676 0.775974 0.336729 20 1 0 -0.200577 -0.289682 -1.577923 21 1 0 -0.242423 1.457633 -0.680712 22 8 0 -2.584609 1.854889 0.269551 23 8 0 -1.934575 -2.092716 0.462428 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3837708 0.7497690 0.6125093 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.7476993442 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\endo_am1_optfreq no eigen v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999009 0.044245 -0.004726 0.000915 Ang= 5.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111972751309E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 1.0002 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 -0.004347643 -0.000018163 0.006094237 2 6 -0.005572241 0.002717951 -0.008738877 3 6 -0.045318307 0.020376130 -0.066956039 4 6 0.009614664 0.001715274 0.011694354 5 1 -0.000156597 0.000406150 -0.000066895 6 1 0.000898149 -0.000501909 -0.000984656 7 1 -0.004580430 -0.004067784 -0.001538252 8 1 -0.001394267 -0.003731590 0.000435488 9 6 -0.000036866 -0.004614729 -0.004953253 10 6 0.002054392 0.004772416 -0.008808765 11 1 0.011248787 0.004063047 0.006014108 12 1 0.000015403 -0.000315119 0.001082305 13 1 0.000071729 -0.000139561 0.000145782 14 1 -0.004159655 0.001433186 0.006019697 15 6 -0.041753249 0.011407331 -0.057978350 16 8 -0.004545097 -0.001005626 -0.002328825 17 6 -0.016092181 0.037282688 -0.003541682 18 6 0.026700673 -0.002921420 -0.000018804 19 6 0.066071837 -0.049571302 0.122542171 20 1 -0.002268973 -0.004789205 -0.000629694 21 1 0.003292207 0.006593425 -0.007785001 22 8 0.008173087 0.006953070 0.008780988 23 8 0.002084578 -0.026044260 0.001519964 ------------------------------------------------------------------- Cartesian Forces: Max 0.122542171 RMS 0.023561438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015380842 RMS 0.004048634 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00549 0.00547 0.00834 0.01075 0.01217 Eigenvalues --- 0.01479 0.01967 0.02331 0.02380 0.02677 Eigenvalues --- 0.03216 0.03373 0.03451 0.03913 0.04256 Eigenvalues --- 0.04282 0.04327 0.04535 0.04695 0.04971 Eigenvalues --- 0.05305 0.06028 0.06233 0.06697 0.07335 Eigenvalues --- 0.08508 0.08862 0.09219 0.10138 0.10386 Eigenvalues --- 0.10785 0.11185 0.12762 0.14055 0.15795 Eigenvalues --- 0.17847 0.19487 0.20617 0.25630 0.26280 Eigenvalues --- 0.27492 0.28031 0.29944 0.30659 0.31016 Eigenvalues --- 0.31630 0.31985 0.33040 0.33728 0.33836 Eigenvalues --- 0.35509 0.36165 0.36356 0.37365 0.38874 Eigenvalues --- 0.39401 0.40687 0.42188 0.52355 0.57969 Eigenvalues --- 0.71161 1.18161 1.19294 Eigenvectors required to have negative eigenvalues: D64 D61 D46 D52 D49 1 -0.38942 -0.38574 0.33544 0.31492 0.30592 A43 D22 D28 A46 A37 1 0.17867 -0.13830 -0.13650 -0.12378 -0.11949 RFO step: Lambda0=1.825572740D-02 Lambda=-3.06348657D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.506 Iteration 1 RMS(Cart)= 0.06621380 RMS(Int)= 0.00823050 Iteration 2 RMS(Cart)= 0.00735678 RMS(Int)= 0.00265453 Iteration 3 RMS(Cart)= 0.00030538 RMS(Int)= 0.00264796 Iteration 4 RMS(Cart)= 0.00000270 RMS(Int)= 0.00264796 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00264796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91393 0.00401 0.00000 -0.02067 -0.02134 2.89259 R2 2.88630 0.00009 0.00000 -0.01422 -0.01269 2.87362 R3 2.11719 -0.00003 0.00000 -0.00374 -0.00374 2.11345 R4 2.11295 0.00036 0.00000 0.00304 0.00304 2.11599 R5 2.83098 0.00167 0.00000 0.00607 0.00872 2.83970 R6 2.10767 0.00038 0.00000 0.00138 0.00138 2.10906 R7 2.86069 0.00319 0.00000 -0.00785 -0.00730 2.85340 R8 2.85946 0.01238 0.00000 0.02290 0.02477 2.88424 R9 2.87015 0.00009 0.00000 -0.01375 -0.01504 2.85511 R10 2.12199 0.00006 0.00000 0.00215 0.00215 2.12414 R11 2.91160 0.00190 0.00000 0.02993 0.02793 2.93953 R12 2.11652 0.00055 0.00000 0.00149 0.00149 2.11801 R13 2.13451 -0.00251 0.00000 -0.00848 -0.00848 2.12604 R14 2.52756 0.00203 0.00000 -0.00229 -0.00058 2.52698 R15 2.06586 0.00000 0.00000 0.00033 0.00033 2.06619 R16 2.06954 -0.00001 0.00000 -0.00079 -0.00079 2.06875 R17 2.62561 0.00068 0.00000 -0.00348 0.00060 2.62621 R18 2.88463 -0.00614 0.00000 0.01870 0.01840 2.90303 R19 2.30270 0.00598 0.00000 0.00492 0.00492 2.30761 R20 2.75486 -0.00274 0.00000 -0.03506 -0.03397 2.72089 R21 2.84121 -0.01212 0.00000 -0.04769 -0.04588 2.79533 R22 2.28584 0.00957 0.00000 0.00449 0.00449 2.29033 R23 3.08245 -0.00422 0.00000 0.04236 0.03286 3.11531 R24 2.17402 -0.00193 0.00000 -0.00217 -0.00217 2.17186 R25 2.31978 -0.00253 0.00000 0.00067 0.00067 2.32045 A1 1.91669 -0.00036 0.00000 -0.03094 -0.03255 1.88414 A2 1.89148 0.00047 0.00000 0.02387 0.02484 1.91632 A3 1.93829 -0.00093 0.00000 -0.00479 -0.00514 1.93314 A4 1.92368 0.00044 0.00000 0.02179 0.02256 1.94624 A5 1.92584 0.00001 0.00000 -0.00516 -0.00523 1.92061 A6 1.86705 0.00040 0.00000 -0.00290 -0.00308 1.86397 A7 1.84715 0.00096 0.00000 0.01796 0.01799 1.86513 A8 1.96522 -0.00136 0.00000 0.00646 0.00711 1.97233 A9 1.82503 0.00197 0.00000 -0.00830 -0.00771 1.81732 A10 1.97389 -0.00068 0.00000 -0.01989 -0.01998 1.95391 A11 1.89316 -0.00075 0.00000 0.00442 0.00207 1.89523 A12 1.95023 0.00010 0.00000 0.00107 0.00213 1.95237 A13 1.89444 0.00022 0.00000 -0.01000 -0.00942 1.88502 A14 1.98747 0.00010 0.00000 -0.02417 -0.02359 1.96389 A15 1.95374 -0.00170 0.00000 0.02610 0.02119 1.97492 A16 1.80705 0.00128 0.00000 0.01737 0.01764 1.82469 A17 1.84115 0.00062 0.00000 0.02001 0.02052 1.86166 A18 1.96630 -0.00019 0.00000 -0.02600 -0.02306 1.94324 A19 1.93853 -0.00146 0.00000 0.02331 0.02453 1.96307 A20 1.96025 -0.00121 0.00000 -0.01494 -0.01367 1.94658 A21 1.90665 0.00012 0.00000 -0.03393 -0.03471 1.87194 A22 1.91336 0.00334 0.00000 0.00400 0.00351 1.91687 A23 1.80799 0.00144 0.00000 0.02908 0.02969 1.83768 A24 1.97537 0.00017 0.00000 0.00722 0.00891 1.98428 A25 2.10139 -0.00018 0.00000 -0.00473 -0.00562 2.09577 A26 2.20520 0.00007 0.00000 -0.00181 -0.00275 2.20245 A27 2.02758 -0.00075 0.00000 -0.02045 -0.02229 2.00528 A28 2.06226 0.00033 0.00000 0.01092 0.01181 2.07407 A29 2.17948 0.00063 0.00000 0.01220 0.01298 2.19246 A30 1.93572 0.00003 0.00000 0.05608 0.05193 1.98764 A31 2.04411 0.00007 0.00000 -0.02664 -0.02446 2.01965 A32 2.29038 0.00053 0.00000 -0.02575 -0.02357 2.26681 A33 1.85641 0.00093 0.00000 0.00156 0.00012 1.85654 A34 1.77134 -0.00389 0.00000 -0.01778 -0.01614 1.75520 A35 1.94999 0.00509 0.00000 0.03741 0.03215 1.98214 A36 2.45325 0.00220 0.00000 0.02552 0.02229 2.47554 A37 2.31013 -0.00907 0.00000 -0.12325 -0.12312 2.18701 A38 2.02399 -0.00044 0.00000 0.03032 0.02998 2.05396 A39 1.78615 0.00317 0.00000 -0.00457 -0.00295 1.78320 A40 1.72833 0.00695 0.00000 0.07682 0.07711 1.80544 A41 1.74504 0.00166 0.00000 0.03853 0.03761 1.78265 A42 1.79467 -0.00102 0.00000 0.00046 -0.00266 1.79200 A43 2.73439 0.00629 0.00000 0.15427 0.14819 2.88258 A44 1.75687 0.00189 0.00000 -0.06292 -0.05737 1.69950 A45 1.50818 0.00677 0.00000 0.05728 0.06296 1.57114 A46 1.71070 -0.00344 0.00000 -0.08718 -0.07934 1.63137 A47 1.37598 0.00059 0.00000 0.00216 0.00716 1.38313 A48 1.61769 0.00304 0.00000 0.00544 0.00947 1.62716 A49 3.85189 0.00188 0.00000 0.02730 0.02805 3.87994 A50 4.14181 0.00107 0.00000 -0.00849 -0.00699 4.13483 D1 -1.04363 -0.00143 0.00000 0.01678 0.01753 -1.02610 D2 3.07474 -0.00039 0.00000 0.02515 0.02549 3.10023 D3 0.95394 -0.00103 0.00000 0.02560 0.02394 0.97788 D4 1.05864 -0.00081 0.00000 0.03950 0.04030 1.09894 D5 -1.10618 0.00022 0.00000 0.04787 0.04827 -1.05791 D6 3.05621 -0.00041 0.00000 0.04833 0.04671 3.10292 D7 3.10462 -0.00058 0.00000 0.04766 0.04867 -3.12989 D8 0.93980 0.00046 0.00000 0.05603 0.05664 0.99644 D9 -1.18099 -0.00018 0.00000 0.05649 0.05509 -1.12591 D10 0.09810 0.00141 0.00000 -0.02990 -0.02968 0.06843 D11 2.23921 -0.00038 0.00000 -0.06763 -0.06678 2.17243 D12 -1.98455 0.00078 0.00000 -0.05351 -0.05346 -2.03801 D13 0.15656 -0.00102 0.00000 -0.09125 -0.09057 0.06599 D14 2.24042 0.00001 0.00000 -0.06018 -0.06037 2.18005 D15 -1.90166 -0.00178 0.00000 -0.09791 -0.09747 -1.99913 D16 1.04848 0.00108 0.00000 0.02355 0.02470 1.07318 D17 -2.14307 0.00207 0.00000 0.03736 0.03743 -2.10564 D18 -3.07533 -0.00038 0.00000 0.03182 0.03351 -3.04182 D19 0.01630 0.00061 0.00000 0.04562 0.04624 0.06255 D20 -0.90170 -0.00129 0.00000 0.02260 0.02401 -0.87769 D21 2.18994 -0.00030 0.00000 0.03641 0.03674 2.22668 D22 2.80613 0.00019 0.00000 -0.08430 -0.07876 2.72737 D23 -1.15817 -0.00016 0.00000 -0.06325 -0.06081 -1.21898 D24 0.78014 0.00036 0.00000 -0.05268 -0.05296 0.72718 D25 -1.51212 0.00189 0.00000 -0.06595 -0.06111 -1.57323 D26 0.80676 0.00153 0.00000 -0.04490 -0.04316 0.76360 D27 2.74507 0.00206 0.00000 -0.03433 -0.03531 2.70976 D28 0.67548 0.00054 0.00000 -0.08746 -0.08366 0.59182 D29 2.99437 0.00019 0.00000 -0.06641 -0.06571 2.92866 D30 -1.35051 0.00071 0.00000 -0.05584 -0.05787 -1.40837 D31 0.84928 -0.00031 0.00000 0.03234 0.03355 0.88283 D32 -1.32250 0.00216 0.00000 0.05931 0.05888 -1.26362 D33 2.99065 -0.00138 0.00000 0.04082 0.04054 3.03119 D34 2.85180 0.00148 0.00000 0.03351 0.03601 2.88782 D35 0.68003 0.00394 0.00000 0.06048 0.06134 0.74137 D36 -1.29001 0.00041 0.00000 0.04200 0.04300 -1.24701 D37 -1.17580 -0.00023 0.00000 -0.00082 0.00199 -1.17381 D38 2.93561 0.00224 0.00000 0.02615 0.02732 2.96293 D39 0.96558 -0.00130 0.00000 0.00767 0.00897 0.97455 D40 -0.93149 -0.00068 0.00000 0.00594 0.00742 -0.92407 D41 2.37949 -0.00207 0.00000 -0.01145 -0.00960 2.36988 D42 -3.04895 -0.00160 0.00000 0.02950 0.02998 -3.01897 D43 0.26203 -0.00299 0.00000 0.01211 0.01296 0.27499 D44 1.16513 -0.00222 0.00000 0.04240 0.03887 1.20400 D45 -1.80707 -0.00361 0.00000 0.02501 0.02185 -1.78523 D46 -1.53620 -0.01378 0.00000 0.07234 0.07459 -1.46161 D47 0.95321 0.00052 0.00000 -0.03275 -0.03043 0.92278 D48 -0.65359 -0.00373 0.00000 -0.05247 -0.05131 -0.70490 D49 2.68982 -0.01352 0.00000 0.05856 0.06153 2.75135 D50 -1.10395 0.00078 0.00000 -0.04653 -0.04349 -1.14744 D51 -2.71075 -0.00347 0.00000 -0.06626 -0.06437 -2.77512 D52 0.73041 -0.01530 0.00000 0.03897 0.04033 0.77074 D53 -3.06337 -0.00100 0.00000 -0.06612 -0.06469 -3.12805 D54 1.61302 -0.00525 0.00000 -0.08585 -0.08557 1.52746 D55 -0.05494 0.00136 0.00000 -0.00250 -0.00297 -0.05791 D56 2.90448 0.00281 0.00000 0.01574 0.01490 2.91938 D57 3.14015 0.00031 0.00000 -0.01720 -0.01656 3.12360 D58 -0.18361 0.00176 0.00000 0.00103 0.00132 -0.18229 D59 0.31102 0.00233 0.00000 0.00315 0.00704 0.31805 D60 -2.67764 -0.00140 0.00000 -0.01616 -0.01598 -2.69363 D61 2.71033 0.01103 0.00000 -0.13413 -0.13984 2.57049 D62 0.21515 -0.00373 0.00000 -0.03062 -0.03513 0.18002 D63 1.80641 0.00014 0.00000 -0.00778 -0.00965 1.79677 D64 -0.61255 0.01538 0.00000 -0.10953 -0.11124 -0.72379 D65 -3.10772 0.00062 0.00000 -0.00602 -0.00654 -3.11426 D66 -1.51646 0.00449 0.00000 0.01683 0.01895 -1.49751 D67 -0.74790 0.00036 0.00000 0.03177 0.03357 -0.71433 D68 2.01556 0.00626 0.00000 0.10985 0.10716 2.12272 D69 -3.02954 -0.00160 0.00000 0.00875 -0.00165 -3.03119 D70 0.84258 -0.00012 0.00000 -0.01104 -0.01647 0.82611 D71 -0.98731 -0.00097 0.00000 -0.03687 -0.04343 -1.03074 D72 0.68233 -0.01070 0.00000 -0.10697 -0.11096 0.57137 D73 -1.72873 -0.00922 0.00000 -0.12677 -0.12579 -1.85452 D74 2.72456 -0.01007 0.00000 -0.15260 -0.15274 2.57182 D75 0.19244 -0.00187 0.00000 0.03822 0.03262 0.22505 D76 3.08884 0.00658 0.00000 0.09636 0.10063 -3.09372 D77 1.70830 0.00565 0.00000 0.09525 0.09520 1.80350 D78 2.75357 -0.00824 0.00000 -0.03067 -0.03629 2.71728 D79 -0.63321 0.00022 0.00000 0.02746 0.03172 -0.60149 D80 -2.01376 -0.00071 0.00000 0.02636 0.02630 -1.98746 D81 -1.74090 -0.00485 0.00000 0.03041 0.02476 -1.71615 D82 1.15550 0.00361 0.00000 0.08854 0.09277 1.24827 D83 -0.22504 0.00268 0.00000 0.08744 0.08734 -0.13770 Item Value Threshold Converged? Maximum Force 0.015381 0.000450 NO RMS Force 0.004049 0.000300 NO Maximum Displacement 0.329173 0.001800 NO RMS Displacement 0.071987 0.001200 NO Predicted change in Energy=-5.846223D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.713794 -0.783570 1.473697 2 6 0 -0.758528 -1.395885 0.071521 3 6 0 -0.928594 1.169186 -0.125377 4 6 0 -0.758500 0.729251 1.326186 5 1 0 -1.574011 -1.162095 2.079948 6 1 0 0.219955 -1.089356 2.010732 7 1 0 -1.605303 1.174612 1.909947 8 1 0 0.173351 1.188920 1.757573 9 6 0 -2.029794 -0.918754 -0.572181 10 6 0 -2.096691 0.409695 -0.709686 11 1 0 -1.221247 2.250674 -0.216030 12 1 0 -0.687413 -2.509653 0.079456 13 1 0 -2.777592 -1.641281 -0.910168 14 1 0 -2.827313 0.951638 -1.318733 15 6 0 1.659734 0.857662 -1.738756 16 8 0 2.197610 -0.405178 -1.956174 17 6 0 1.111255 -1.339194 -1.812767 18 6 0 0.410529 -0.762909 -0.644442 19 6 0 0.305984 0.840558 -1.012787 20 1 0 1.228730 -0.783468 0.162409 21 1 0 1.053311 1.170963 -0.096192 22 8 0 2.251842 1.784380 -2.269584 23 8 0 0.920405 -2.015834 -2.800012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530695 0.000000 3 C 2.533068 2.578232 0.000000 4 C 1.520653 2.467871 1.526273 0.000000 5 H 1.118390 2.180241 3.273361 2.193263 0.000000 6 H 1.119732 2.193611 3.314081 2.175616 1.796774 7 H 2.195355 3.271742 2.144879 1.120803 2.343092 8 H 2.181360 3.223723 2.181782 1.125050 2.946943 9 C 2.436339 1.502706 2.402450 2.817074 2.701989 10 C 2.846655 2.379304 1.510858 2.457162 3.244345 11 H 3.509890 3.687030 1.124047 2.215242 4.128311 12 H 2.219001 1.116064 3.692422 3.471294 2.569813 13 H 3.267681 2.258440 3.454477 3.833723 3.258684 14 H 3.908398 3.423966 2.253122 3.365270 4.194003 15 C 4.318233 3.768763 3.065858 3.906177 5.396205 16 O 4.514805 3.719113 3.950137 4.560636 5.575691 17 C 3.800049 2.655155 3.646950 4.198509 4.732362 18 C 2.398133 1.509953 2.407419 2.734327 3.394120 19 C 3.140118 2.703810 1.555531 2.572219 4.136425 20 H 2.343688 2.081468 2.923991 2.755318 3.416968 21 H 3.067150 3.146363 1.982121 2.345406 4.132985 22 O 5.422316 4.965600 3.884747 4.806768 6.499022 23 O 4.738530 3.383615 4.551573 5.232563 5.546620 6 7 8 9 10 6 H 0.000000 7 H 2.909859 0.000000 8 H 2.292772 1.785227 0.000000 9 C 3.429565 3.274650 3.837173 0.000000 10 C 3.874878 2.772911 3.442041 1.337221 0.000000 11 H 4.265130 2.413543 2.639571 3.290269 2.097451 12 H 2.563277 4.215095 4.151678 2.181187 3.336376 13 H 4.221560 4.154102 4.882104 1.093381 2.170328 14 H 4.953467 3.459393 4.303945 2.166043 1.094737 15 C 4.463463 4.906522 3.813579 4.257837 3.920509 16 O 4.485037 5.648431 4.520031 4.477738 4.545192 17 C 3.933953 5.249525 4.474187 3.403236 3.816585 18 C 2.681946 3.787145 3.104120 2.446362 2.768647 19 C 3.587985 3.508131 2.795324 2.957224 2.459748 20 H 2.127791 3.862604 2.747487 3.343038 3.639040 21 H 3.200414 3.330591 2.052095 3.754866 3.298244 22 O 5.541482 5.719953 4.570852 5.340460 4.820039 23 O 4.948964 6.224296 5.621398 3.856227 4.399491 11 12 13 14 15 11 H 0.000000 12 H 4.799271 0.000000 13 H 4.248688 2.470278 0.000000 14 H 2.341559 4.302864 2.625381 0.000000 15 C 3.543900 4.489299 5.159568 4.507643 0.000000 16 O 4.665857 4.110470 5.232085 5.243770 1.389728 17 C 4.569167 2.861065 4.003633 4.583045 2.265499 18 C 3.453681 2.186463 3.317569 3.725313 2.320407 19 C 2.226136 3.661113 3.959609 3.150158 1.536217 20 H 3.918114 2.580349 4.235196 4.653585 2.548235 21 H 2.520664 4.075280 4.821524 4.074549 1.778742 22 O 4.061632 5.709284 6.235252 5.234061 1.221137 23 O 5.428326 3.334707 4.169770 5.004544 3.151167 16 17 18 19 20 16 O 0.000000 17 C 1.439833 0.000000 18 C 2.245500 1.479225 0.000000 19 C 2.453586 2.457591 1.648549 0.000000 20 H 2.360132 2.055226 1.149297 2.206809 0.000000 21 H 2.693171 3.041525 2.110357 1.227929 1.979254 22 O 2.212539 3.356536 3.538389 2.501340 3.681737 23 O 2.222055 1.211989 2.544853 3.425006 3.223310 21 22 23 21 H 0.000000 22 O 2.556636 0.000000 23 O 4.181385 4.061490 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.137244 -0.230024 -1.258791 2 6 0 1.277976 -1.148241 -0.386117 3 6 0 1.173460 1.248568 0.558162 4 6 0 2.013091 1.184559 -0.714801 5 1 0 3.198811 -0.581813 -1.248091 6 1 0 1.796312 -0.262511 -2.324863 7 1 0 3.016403 1.622049 -0.473623 8 1 0 1.573396 1.863749 -1.496534 9 6 0 1.796923 -1.025392 1.018777 10 6 0 1.703546 0.210870 1.519871 11 1 0 1.291186 2.224686 1.102969 12 1 0 1.274646 -2.207199 -0.738533 13 1 0 2.169476 -1.908711 1.544548 14 1 0 1.834426 0.483975 2.571885 15 6 0 -1.823923 0.960410 -0.018161 16 8 0 -2.321074 -0.224771 -0.546868 17 6 0 -1.369254 -1.250808 -0.208630 18 6 0 -0.098865 -0.531281 -0.446326 19 6 0 -0.326081 0.910831 0.319443 20 1 0 -0.187516 -0.244419 -1.555711 21 1 0 -0.303622 1.550045 -0.728751 22 8 0 -2.655953 1.817200 0.236420 23 8 0 -1.843999 -2.157029 0.441215 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3800459 0.7511015 0.6125634 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.8117238428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\endo_am1_optfreq no eigen v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999802 0.019855 -0.001132 -0.000919 Ang= 2.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.973113132585E-02 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 1.0002 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 -0.004376875 -0.000638698 0.007245585 2 6 -0.013248068 -0.000352274 -0.010028214 3 6 -0.033964507 0.029234609 -0.060744101 4 6 0.009234173 0.009430484 0.004774570 5 1 -0.001293264 0.001062113 -0.000401699 6 1 0.000209609 -0.001111764 0.000189173 7 1 -0.002471589 -0.002545330 -0.000404774 8 1 -0.000370430 -0.001570230 -0.000634697 9 6 -0.000748749 -0.007198779 -0.003618373 10 6 0.004204160 0.002173524 -0.008645982 11 1 0.010184068 0.002756217 0.005398579 12 1 0.000917129 -0.000561708 0.001232061 13 1 0.000318977 -0.000389886 -0.000188251 14 1 -0.003713926 0.000795076 0.005662858 15 6 -0.036366486 0.030076805 -0.061818837 16 8 -0.000497122 0.004489994 -0.008082566 17 6 -0.009079311 0.029536399 -0.015929128 18 6 0.006527918 -0.011711845 0.017749584 19 6 0.073210549 -0.074214275 0.122125284 20 1 0.000420754 -0.003273510 -0.002793085 21 1 -0.008203140 0.008477711 -0.007725645 22 8 0.005890176 0.005070543 0.009670245 23 8 0.003215955 -0.019535177 0.006967413 ------------------------------------------------------------------- Cartesian Forces: Max 0.122125284 RMS 0.024390505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012483600 RMS 0.003164343 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00602 0.00550 0.00757 0.01076 0.01221 Eigenvalues --- 0.01502 0.01969 0.02366 0.02392 0.02692 Eigenvalues --- 0.03255 0.03379 0.03535 0.04053 0.04244 Eigenvalues --- 0.04305 0.04473 0.04529 0.04683 0.04868 Eigenvalues --- 0.05268 0.06073 0.06306 0.06892 0.07586 Eigenvalues --- 0.08589 0.09078 0.09216 0.10156 0.10423 Eigenvalues --- 0.10793 0.11527 0.13116 0.14014 0.16148 Eigenvalues --- 0.17874 0.19764 0.20892 0.25642 0.26310 Eigenvalues --- 0.27733 0.28096 0.29968 0.30677 0.31029 Eigenvalues --- 0.31639 0.32194 0.33050 0.33732 0.34046 Eigenvalues --- 0.35710 0.36329 0.36505 0.37356 0.38836 Eigenvalues --- 0.39366 0.40835 0.42197 0.52328 0.58173 Eigenvalues --- 0.71249 1.18174 1.19292 Eigenvectors required to have negative eigenvalues: D61 D64 D46 D52 D49 1 0.40488 0.37977 -0.35901 -0.32119 -0.31836 D73 D15 D13 D30 D28 1 0.14455 0.11816 0.11721 0.11513 0.11335 RFO step: Lambda0=1.408811374D-02 Lambda=-2.41447660D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07706877 RMS(Int)= 0.03149736 Iteration 2 RMS(Cart)= 0.02180532 RMS(Int)= 0.00344720 Iteration 3 RMS(Cart)= 0.00174206 RMS(Int)= 0.00281152 Iteration 4 RMS(Cart)= 0.00001376 RMS(Int)= 0.00281147 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00281147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89259 0.00795 0.00000 0.01833 0.01817 2.91076 R2 2.87362 0.00490 0.00000 0.01804 0.01909 2.89271 R3 2.11345 0.00042 0.00000 -0.00720 -0.00720 2.10625 R4 2.11599 0.00057 0.00000 0.00397 0.00397 2.11996 R5 2.83970 -0.00208 0.00000 -0.01400 -0.01317 2.82653 R6 2.10906 0.00063 0.00000 0.00012 0.00012 2.10918 R7 2.85340 0.00614 0.00000 0.01485 0.01472 2.86812 R8 2.88424 0.00380 0.00000 0.01006 0.01093 2.89517 R9 2.85511 0.00321 0.00000 -0.00738 -0.00753 2.84758 R10 2.12414 -0.00044 0.00000 0.00465 0.00465 2.12879 R11 2.93953 -0.00514 0.00000 0.00100 0.00023 2.93975 R12 2.11801 0.00065 0.00000 0.00150 0.00150 2.11951 R13 2.12604 -0.00119 0.00000 -0.01684 -0.01684 2.10919 R14 2.52698 0.00274 0.00000 0.00457 0.00542 2.53240 R15 2.06619 0.00010 0.00000 0.00004 0.00004 2.06623 R16 2.06875 -0.00028 0.00000 -0.00231 -0.00231 2.06645 R17 2.62621 -0.00083 0.00000 -0.02049 -0.01982 2.60639 R18 2.90303 -0.00221 0.00000 -0.00625 -0.00856 2.89447 R19 2.30761 0.00250 0.00000 0.00506 0.00506 2.31267 R20 2.72089 0.00507 0.00000 -0.04397 -0.04181 2.67908 R21 2.79533 0.00227 0.00000 0.01771 0.02007 2.81540 R22 2.29033 0.00472 0.00000 0.00518 0.00518 2.29551 R23 3.11531 0.00136 0.00000 0.05437 0.04995 3.16526 R24 2.17186 -0.00160 0.00000 -0.01188 -0.01188 2.15998 R25 2.32045 -0.00848 0.00000 -0.03586 -0.03586 2.28459 A1 1.88414 0.00000 0.00000 -0.02174 -0.02273 1.86142 A2 1.91632 -0.00004 0.00000 0.03958 0.03994 1.95626 A3 1.93314 -0.00027 0.00000 -0.02813 -0.02864 1.90451 A4 1.94624 0.00056 0.00000 0.01941 0.02010 1.96634 A5 1.92061 -0.00059 0.00000 -0.01225 -0.01360 1.90701 A6 1.86397 0.00033 0.00000 0.00339 0.00374 1.86771 A7 1.86513 0.00158 0.00000 0.02733 0.02802 1.89315 A8 1.97233 0.00021 0.00000 0.03259 0.03269 2.00502 A9 1.81732 -0.00209 0.00000 -0.05221 -0.05291 1.76441 A10 1.95391 -0.00127 0.00000 -0.03339 -0.03385 1.92006 A11 1.89523 -0.00016 0.00000 0.03282 0.03201 1.92724 A12 1.95237 0.00169 0.00000 -0.00585 -0.00410 1.94827 A13 1.88502 0.00071 0.00000 0.01777 0.01812 1.90314 A14 1.96389 -0.00151 0.00000 -0.05954 -0.05939 1.90450 A15 1.97492 0.00143 0.00000 0.05248 0.04965 2.02458 A16 1.82469 0.00228 0.00000 0.04954 0.05021 1.87490 A17 1.86166 -0.00028 0.00000 0.00100 -0.00088 1.86078 A18 1.94324 -0.00237 0.00000 -0.05502 -0.05288 1.89036 A19 1.96307 -0.00191 0.00000 -0.00772 -0.00771 1.95535 A20 1.94658 -0.00211 0.00000 -0.03781 -0.03832 1.90826 A21 1.87194 0.00113 0.00000 -0.03529 -0.03684 1.83510 A22 1.91687 0.00134 0.00000 0.02342 0.02356 1.94042 A23 1.83768 0.00070 0.00000 0.04571 0.04637 1.88405 A24 1.98428 -0.00211 0.00000 -0.00963 -0.00957 1.97471 A25 2.09577 0.00070 0.00000 0.00286 0.00266 2.09843 A26 2.20245 0.00145 0.00000 0.00775 0.00753 2.20999 A27 2.00528 0.00239 0.00000 -0.01163 -0.01272 1.99256 A28 2.07407 -0.00109 0.00000 0.00928 0.00901 2.08308 A29 2.19246 -0.00105 0.00000 0.01112 0.01075 2.20321 A30 1.98764 -0.00031 0.00000 0.03747 0.03177 2.01941 A31 2.01965 0.00182 0.00000 0.00389 0.00561 2.02526 A32 2.26681 -0.00125 0.00000 -0.03171 -0.03002 2.23679 A33 1.85654 -0.00064 0.00000 -0.00824 -0.00486 1.85168 A34 1.75520 0.00137 0.00000 0.07579 0.06943 1.82463 A35 1.98214 0.00143 0.00000 0.04728 0.03252 2.01466 A36 2.47554 -0.00089 0.00000 -0.02036 -0.03683 2.43871 A37 2.18701 0.00211 0.00000 0.00467 0.00692 2.19393 A38 2.05396 -0.00013 0.00000 0.01698 0.01314 2.06710 A39 1.78320 0.00246 0.00000 0.05521 0.05548 1.83868 A40 1.80544 -0.00300 0.00000 -0.01856 -0.01878 1.78666 A41 1.78265 -0.00085 0.00000 -0.01403 -0.01407 1.76859 A42 1.79200 -0.00075 0.00000 -0.05995 -0.05912 1.73288 A43 2.88258 -0.00283 0.00000 0.03263 0.02658 2.90916 A44 1.69950 0.00034 0.00000 -0.06881 -0.06613 1.63337 A45 1.57114 -0.00227 0.00000 -0.05218 -0.04485 1.52629 A46 1.63137 0.00369 0.00000 0.00851 0.01085 1.64222 A47 1.38313 0.00142 0.00000 0.02273 0.02442 1.40756 A48 1.62716 0.00470 0.00000 0.09438 0.09492 1.72208 A49 3.87994 -0.00056 0.00000 0.01570 0.01584 3.89578 A50 4.13483 -0.00099 0.00000 -0.03037 -0.02942 4.10541 D1 -1.02610 -0.00183 0.00000 0.01693 0.01733 -1.00877 D2 3.10023 -0.00148 0.00000 0.01865 0.01791 3.11815 D3 0.97788 -0.00229 0.00000 0.04176 0.04016 1.01805 D4 1.09894 -0.00117 0.00000 0.05099 0.05191 1.15085 D5 -1.05791 -0.00081 0.00000 0.05271 0.05249 -1.00542 D6 3.10292 -0.00163 0.00000 0.07582 0.07474 -3.10552 D7 -3.12989 -0.00095 0.00000 0.06255 0.06313 -3.06676 D8 0.99644 -0.00059 0.00000 0.06427 0.06372 1.06016 D9 -1.12591 -0.00140 0.00000 0.08738 0.08597 -1.03994 D10 0.06843 0.00088 0.00000 -0.04296 -0.04330 0.02512 D11 2.17243 -0.00051 0.00000 -0.12089 -0.12016 2.05227 D12 -2.03801 0.00058 0.00000 -0.08960 -0.09023 -2.12824 D13 0.06599 -0.00080 0.00000 -0.16753 -0.16708 -0.10109 D14 2.18005 0.00020 0.00000 -0.09809 -0.09858 2.08147 D15 -1.99913 -0.00119 0.00000 -0.17602 -0.17544 -2.17457 D16 1.07318 -0.00116 0.00000 0.02961 0.03043 1.10361 D17 -2.10564 -0.00017 0.00000 0.05646 0.05652 -2.04912 D18 -3.04182 -0.00062 0.00000 0.06805 0.06869 -2.97313 D19 0.06255 0.00037 0.00000 0.09490 0.09477 0.15732 D20 -0.87769 0.00055 0.00000 0.06138 0.06271 -0.81498 D21 2.22668 0.00155 0.00000 0.08823 0.08880 2.31547 D22 2.72737 0.00242 0.00000 -0.11534 -0.11197 2.61539 D23 -1.21898 -0.00041 0.00000 -0.11815 -0.11775 -1.33673 D24 0.72718 0.00022 0.00000 -0.14751 -0.14732 0.57986 D25 -1.57323 0.00315 0.00000 -0.09535 -0.09308 -1.66631 D26 0.76360 0.00032 0.00000 -0.09817 -0.09886 0.66475 D27 2.70976 0.00095 0.00000 -0.12752 -0.12842 2.58134 D28 0.59182 0.00256 0.00000 -0.11845 -0.11637 0.47544 D29 2.92866 -0.00027 0.00000 -0.12126 -0.12215 2.80650 D30 -1.40837 0.00036 0.00000 -0.15062 -0.15172 -1.56009 D31 0.88283 -0.00242 0.00000 0.03294 0.03422 0.91705 D32 -1.26362 0.00067 0.00000 0.10991 0.10972 -1.15390 D33 3.03119 -0.00143 0.00000 0.06331 0.06364 3.09483 D34 2.88782 -0.00004 0.00000 0.07113 0.07231 2.96013 D35 0.74137 0.00304 0.00000 0.14810 0.14781 0.88917 D36 -1.24701 0.00095 0.00000 0.10149 0.10173 -1.14528 D37 -1.17381 -0.00339 0.00000 -0.01108 -0.00919 -1.18300 D38 2.96293 -0.00030 0.00000 0.06589 0.06631 3.02924 D39 0.97455 -0.00240 0.00000 0.01929 0.02023 0.99478 D40 -0.92407 -0.00153 0.00000 0.00867 0.00913 -0.91494 D41 2.36988 -0.00310 0.00000 -0.05056 -0.04950 2.32039 D42 -3.01897 -0.00133 0.00000 0.04299 0.04226 -2.97671 D43 0.27499 -0.00290 0.00000 -0.01624 -0.01637 0.25861 D44 1.20400 0.00041 0.00000 0.08151 0.07913 1.28313 D45 -1.78523 -0.00117 0.00000 0.02228 0.02050 -1.76473 D46 -1.46161 -0.00903 0.00000 0.16748 0.16850 -1.29311 D47 0.92278 0.00215 0.00000 -0.03488 -0.03236 0.89042 D48 -0.70490 -0.00229 0.00000 -0.12276 -0.12439 -0.82929 D49 2.75135 -0.01054 0.00000 0.11483 0.11597 2.86733 D50 -1.14744 0.00064 0.00000 -0.08753 -0.08489 -1.23233 D51 -2.77512 -0.00381 0.00000 -0.17540 -0.17692 -2.95204 D52 0.77074 -0.01191 0.00000 0.08298 0.08363 0.85437 D53 -3.12805 -0.00073 0.00000 -0.11937 -0.11723 3.03790 D54 1.52746 -0.00518 0.00000 -0.20725 -0.20926 1.31819 D55 -0.05791 0.00129 0.00000 -0.03083 -0.03106 -0.08897 D56 2.91938 0.00302 0.00000 0.03265 0.03192 2.95130 D57 3.12360 0.00025 0.00000 -0.05946 -0.05898 3.06461 D58 -0.18229 0.00198 0.00000 0.00402 0.00400 -0.17830 D59 0.31805 0.00014 0.00000 -0.03349 -0.02795 0.29010 D60 -2.69363 -0.00158 0.00000 -0.09950 -0.09991 -2.79354 D61 2.57049 0.01016 0.00000 -0.23271 -0.23662 2.33387 D62 0.18002 -0.00072 0.00000 -0.02401 -0.02884 0.15118 D63 1.79677 0.00345 0.00000 0.07177 0.06704 1.86380 D64 -0.72379 0.01248 0.00000 -0.15061 -0.15017 -0.87396 D65 -3.11426 0.00160 0.00000 0.05809 0.05761 -3.05665 D66 -1.49751 0.00578 0.00000 0.15388 0.15348 -1.34403 D67 -0.71433 -0.00009 0.00000 0.06609 0.06532 -0.64901 D68 2.12272 0.00354 0.00000 0.26977 0.28246 2.40517 D69 -3.03119 -0.00404 0.00000 -0.08306 -0.08889 -3.12008 D70 0.82611 -0.00223 0.00000 -0.09231 -0.09389 0.73222 D71 -1.03074 -0.00029 0.00000 -0.01834 -0.02192 -1.05266 D72 0.57137 -0.01066 0.00000 -0.42801 -0.42759 0.14378 D73 -1.85452 -0.00885 0.00000 -0.43726 -0.43259 -2.28711 D74 2.57182 -0.00690 0.00000 -0.36329 -0.36062 2.21120 D75 0.22505 0.00158 0.00000 0.10455 0.10115 0.32620 D76 -3.09372 0.00175 0.00000 0.08817 0.08827 -3.00545 D77 1.80350 -0.00009 0.00000 0.06015 0.05795 1.86146 D78 2.71728 0.00119 0.00000 0.10837 0.10396 2.82124 D79 -0.60149 0.00135 0.00000 0.09200 0.09108 -0.51041 D80 -1.98746 -0.00048 0.00000 0.06398 0.06077 -1.92669 D81 -1.71615 -0.00086 0.00000 0.06895 0.06706 -1.64909 D82 1.24827 -0.00070 0.00000 0.05258 0.05417 1.30244 D83 -0.13770 -0.00253 0.00000 0.02456 0.02386 -0.11384 Item Value Threshold Converged? Maximum Force 0.012484 0.000450 NO RMS Force 0.003164 0.000300 NO Maximum Displacement 0.517837 0.001800 NO RMS Displacement 0.094004 0.001200 NO Predicted change in Energy=-7.858714D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706052 -0.833871 1.459852 2 6 0 -0.817763 -1.392363 0.028713 3 6 0 -0.908851 1.149805 -0.113018 4 6 0 -0.742222 0.691712 1.339423 5 1 0 -1.504750 -1.230964 2.128197 6 1 0 0.276744 -1.147118 1.900869 7 1 0 -1.644969 1.085296 1.876191 8 1 0 0.162260 1.150323 1.805629 9 6 0 -2.083186 -0.880077 -0.582427 10 6 0 -2.102186 0.453369 -0.714347 11 1 0 -1.120503 2.256135 -0.129011 12 1 0 -0.781246 -2.505446 -0.045146 13 1 0 -2.871684 -1.576344 -0.880781 14 1 0 -2.835326 1.036731 -1.278238 15 6 0 1.627335 0.860001 -1.812216 16 8 0 2.204545 -0.379599 -1.992569 17 6 0 1.179841 -1.329130 -1.751166 18 6 0 0.387698 -0.748110 -0.631091 19 6 0 0.293668 0.868557 -1.059007 20 1 0 1.179457 -0.675807 0.190109 21 1 0 1.008362 1.326725 -0.198276 22 8 0 2.210976 1.804431 -2.327126 23 8 0 1.141778 -2.263893 -2.525984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540308 0.000000 3 C 2.539689 2.547745 0.000000 4 C 1.530757 2.463135 1.532057 0.000000 5 H 1.114579 2.214911 3.323583 2.213661 0.000000 6 H 1.121832 2.182443 3.276771 2.175961 1.797896 7 H 2.176719 3.199411 2.122023 1.121597 2.334144 8 H 2.193298 3.253172 2.197382 1.116136 2.924637 9 C 2.463643 1.495736 2.391616 2.821739 2.793778 10 C 2.886748 2.368249 1.506873 2.474728 3.357672 11 H 3.499199 3.664432 1.126507 2.178718 4.171629 12 H 2.250518 1.116129 3.658107 3.484304 2.621294 13 H 3.274108 2.253800 3.445876 3.822040 3.322911 14 H 3.940824 3.417481 2.254291 3.369313 4.303100 15 C 4.361230 3.800088 3.066513 3.946637 5.450591 16 O 4.538408 3.774337 3.945253 4.575293 5.609314 17 C 3.756661 2.676264 3.631980 4.162915 4.718699 18 C 2.361289 1.517742 2.356167 2.689373 3.380558 19 C 3.200368 2.744116 1.555651 2.618551 4.219072 20 H 2.278678 2.128001 2.790301 2.623715 3.356986 21 H 3.218196 3.283245 1.927246 2.415017 4.274341 22 O 5.459935 4.994270 3.881254 4.837675 6.547530 23 O 4.620208 3.335543 4.656267 5.217895 5.452747 6 7 8 9 10 6 H 0.000000 7 H 2.945718 0.000000 8 H 2.302262 1.809775 0.000000 9 C 3.436181 3.177975 3.855822 0.000000 10 C 3.880749 2.705414 3.458864 1.340090 0.000000 11 H 4.201766 2.380496 2.571213 3.311822 2.134545 12 H 2.598340 4.163049 4.204785 2.150708 3.308670 13 H 4.223080 4.023685 4.884293 1.093403 2.177053 14 H 4.955895 3.371903 4.302170 2.173480 1.093517 15 C 4.431661 4.935896 3.914017 4.278810 3.908963 16 O 4.411843 5.650838 4.575795 4.541323 4.568984 17 C 3.766440 5.192948 4.453531 3.494988 3.876080 18 C 2.565607 3.712084 3.097172 2.474884 2.765864 19 C 3.581075 3.524298 2.881458 2.989028 2.455869 20 H 1.990910 3.731184 2.641845 3.359074 3.586399 21 H 3.325895 3.376665 2.182348 3.817751 3.271787 22 O 5.507162 5.749203 4.658837 5.356341 4.798936 23 O 4.646773 6.193720 5.601714 4.011578 4.603134 11 12 13 14 15 11 H 0.000000 12 H 4.774388 0.000000 13 H 4.280150 2.435456 0.000000 14 H 2.397558 4.276304 2.643379 0.000000 15 C 3.511835 4.500003 5.200434 4.497967 0.000000 16 O 4.634208 4.150497 5.332576 5.283612 1.379242 17 C 4.558189 2.853083 4.151329 4.684284 2.235234 18 C 3.398859 2.190432 3.372223 3.740633 2.348995 19 C 2.188640 3.683375 4.003593 3.141170 1.531686 20 H 3.740046 2.692077 4.285967 4.605140 2.562929 21 H 2.323934 4.232220 4.893708 4.003043 1.790463 22 O 4.016777 5.721526 6.273355 5.211016 1.223813 23 O 5.594109 3.148163 4.391730 5.316798 3.240979 16 17 18 19 20 16 O 0.000000 17 C 1.417710 0.000000 18 C 2.300077 1.489846 0.000000 19 C 2.465944 2.468646 1.674982 0.000000 20 H 2.429532 2.048262 1.143013 2.174850 0.000000 21 H 2.749887 3.081304 2.208505 1.208951 2.047011 22 O 2.209515 3.348757 3.565998 2.481945 3.681316 23 O 2.228131 1.214733 2.541035 3.561398 3.146521 21 22 23 21 H 0.000000 22 O 2.491281 0.000000 23 O 4.281187 4.211175 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.100757 -0.408277 -1.256245 2 6 0 1.291225 -1.181219 -0.198054 3 6 0 1.177927 1.296412 0.384620 4 6 0 1.995937 1.074731 -0.891670 5 1 0 3.155964 -0.761961 -1.317341 6 1 0 1.639835 -0.574800 -2.265367 7 1 0 3.018055 1.472699 -0.657413 8 1 0 1.583152 1.666722 -1.743090 9 6 0 1.853027 -0.865872 1.151820 10 6 0 1.734669 0.427360 1.482552 11 1 0 1.289902 2.368110 0.713166 12 1 0 1.256458 -2.286606 -0.348569 13 1 0 2.292814 -1.658043 1.763852 14 1 0 1.915485 0.861195 2.469907 15 6 0 -1.845651 0.954089 0.004765 16 8 0 -2.359029 -0.249889 -0.430191 17 6 0 -1.383360 -1.229454 -0.116465 18 6 0 -0.079783 -0.551013 -0.361507 19 6 0 -0.340228 0.971359 0.286659 20 1 0 -0.164848 -0.295559 -1.472357 21 1 0 -0.354886 1.607085 -0.741544 22 8 0 -2.657521 1.853498 0.176953 23 8 0 -1.815829 -2.269552 0.338226 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3536964 0.7494655 0.6019044 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.7604160796 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\endo_am1_optfreq no eigen v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999247 0.038340 -0.005428 -0.002410 Ang= 4.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.870675088572E-02 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 1.0002 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 -0.002067257 0.001247977 0.002002845 2 6 -0.000310217 -0.002226372 -0.004899067 3 6 -0.038736425 0.045818970 -0.058631422 4 6 -0.000244845 -0.004622285 -0.002633730 5 1 -0.002722883 0.001529200 -0.002041569 6 1 -0.001715464 -0.002039264 0.003069068 7 1 0.000301030 0.000581099 0.002120795 8 1 0.001414955 -0.000030960 -0.000241483 9 6 -0.000491283 0.000658356 -0.003637417 10 6 0.000337912 0.000403820 -0.001784411 11 1 0.003500018 0.001098747 0.002276316 12 1 0.003214748 -0.000878841 0.004303004 13 1 0.001003515 -0.000069413 -0.001612737 14 1 -0.002630218 0.000759241 0.004207474 15 6 -0.036225030 0.046373554 -0.056314153 16 8 -0.007131470 0.000524418 -0.006189341 17 6 -0.013122228 -0.003914728 -0.002873632 18 6 0.020558392 0.005667308 -0.006393702 19 6 0.069199047 -0.079411578 0.120610092 20 1 0.001695843 -0.007465646 -0.000731169 21 1 -0.002670159 0.001282176 -0.003084296 22 8 0.004569152 0.001360074 0.006721593 23 8 0.002272866 -0.006645853 0.005756942 ------------------------------------------------------------------- Cartesian Forces: Max 0.120610092 RMS 0.024233430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011023329 RMS 0.003352128 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00555 0.00519 0.00651 0.01078 0.01389 Eigenvalues --- 0.01644 0.01986 0.02377 0.02394 0.02676 Eigenvalues --- 0.03255 0.03384 0.03535 0.04035 0.04229 Eigenvalues --- 0.04286 0.04522 0.04563 0.04667 0.04846 Eigenvalues --- 0.05249 0.05970 0.06300 0.06906 0.07597 Eigenvalues --- 0.08561 0.09112 0.09193 0.10180 0.10528 Eigenvalues --- 0.10762 0.11489 0.13841 0.14131 0.16460 Eigenvalues --- 0.17901 0.19753 0.21056 0.25636 0.26333 Eigenvalues --- 0.28044 0.28151 0.30115 0.30722 0.31042 Eigenvalues --- 0.31647 0.32259 0.33057 0.33733 0.34121 Eigenvalues --- 0.35813 0.36336 0.36995 0.37531 0.38775 Eigenvalues --- 0.39304 0.41186 0.42262 0.52272 0.58169 Eigenvalues --- 0.71220 1.18205 1.19280 Eigenvectors required to have negative eigenvalues: D61 D46 D64 D52 D49 1 0.35930 -0.34289 0.32378 -0.29720 -0.29336 A43 D73 D68 D74 D72 1 -0.20461 0.18989 -0.17235 0.15082 0.14809 RFO step: Lambda0=5.216799703D-03 Lambda=-2.62415719D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.554 Iteration 1 RMS(Cart)= 0.05539349 RMS(Int)= 0.01373095 Iteration 2 RMS(Cart)= 0.01241418 RMS(Int)= 0.00259910 Iteration 3 RMS(Cart)= 0.00298556 RMS(Int)= 0.00127255 Iteration 4 RMS(Cart)= 0.00005752 RMS(Int)= 0.00126735 Iteration 5 RMS(Cart)= 0.00000097 RMS(Int)= 0.00126735 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91076 0.00144 0.00000 -0.01472 -0.01472 2.89604 R2 2.89271 0.00121 0.00000 -0.00518 -0.00372 2.88899 R3 2.10625 0.00018 0.00000 -0.00072 -0.00072 2.10553 R4 2.11996 0.00027 0.00000 0.00084 0.00084 2.12080 R5 2.82653 0.00259 0.00000 0.01120 0.01208 2.83861 R6 2.10918 0.00070 0.00000 0.00119 0.00119 2.11037 R7 2.86812 0.00292 0.00000 -0.01046 -0.01036 2.85776 R8 2.89517 0.00256 0.00000 -0.00224 -0.00126 2.89391 R9 2.84758 -0.00100 0.00000 -0.01037 -0.01090 2.83668 R10 2.12879 0.00039 0.00000 0.00441 0.00441 2.13320 R11 2.93975 0.00146 0.00000 0.02096 0.02004 2.95979 R12 2.11951 0.00098 0.00000 0.00330 0.00330 2.12281 R13 2.10919 0.00103 0.00000 0.00281 0.00281 2.11200 R14 2.53240 -0.00110 0.00000 -0.00202 -0.00154 2.53087 R15 2.06623 -0.00024 0.00000 -0.00049 -0.00049 2.06575 R16 2.06645 0.00000 0.00000 -0.00075 -0.00075 2.06570 R17 2.60639 0.00602 0.00000 0.00112 0.00339 2.60978 R18 2.89447 -0.00201 0.00000 0.00419 0.00414 2.89861 R19 2.31267 0.00040 0.00000 0.00084 0.00084 2.31351 R20 2.67908 0.00082 0.00000 -0.02883 -0.02761 2.65147 R21 2.81540 -0.00906 0.00000 -0.01739 -0.01714 2.79826 R22 2.29551 0.00137 0.00000 -0.00062 -0.00062 2.29489 R23 3.16526 0.00482 0.00000 0.04753 0.04238 3.20763 R24 2.15998 0.00018 0.00000 -0.00332 -0.00332 2.15666 R25 2.28459 -0.00329 0.00000 -0.02688 -0.02688 2.25771 A1 1.86142 -0.00075 0.00000 -0.02122 -0.02173 1.83969 A2 1.95626 0.00028 0.00000 0.01419 0.01445 1.97071 A3 1.90451 0.00025 0.00000 0.00306 0.00308 1.90759 A4 1.96634 -0.00026 0.00000 0.00466 0.00475 1.97109 A5 1.90701 0.00080 0.00000 0.00564 0.00594 1.91294 A6 1.86771 -0.00028 0.00000 -0.00598 -0.00610 1.86160 A7 1.89315 -0.00264 0.00000 0.00257 0.00242 1.89558 A8 2.00502 -0.00082 0.00000 -0.00418 -0.00353 2.00149 A9 1.76441 0.00429 0.00000 0.01351 0.01337 1.77777 A10 1.92006 0.00154 0.00000 0.00342 0.00317 1.92323 A11 1.92724 -0.00138 0.00000 -0.01683 -0.01738 1.90985 A12 1.94827 -0.00101 0.00000 0.00110 0.00148 1.94975 A13 1.90314 -0.00184 0.00000 -0.00320 -0.00304 1.90010 A14 1.90450 0.00057 0.00000 -0.01652 -0.01590 1.88860 A15 2.02458 0.00010 0.00000 0.02158 0.01878 2.04336 A16 1.87490 0.00049 0.00000 0.01053 0.01046 1.88536 A17 1.86078 0.00104 0.00000 0.01800 0.01843 1.87921 A18 1.89036 -0.00032 0.00000 -0.02994 -0.02856 1.86180 A19 1.95535 0.00122 0.00000 0.01586 0.01617 1.97153 A20 1.90826 -0.00019 0.00000 -0.01469 -0.01428 1.89398 A21 1.83510 -0.00101 0.00000 -0.01529 -0.01545 1.81965 A22 1.94042 -0.00089 0.00000 -0.00449 -0.00464 1.93579 A23 1.88405 0.00100 0.00000 0.01163 0.01171 1.89576 A24 1.97471 0.00187 0.00000 0.00508 0.00578 1.98049 A25 2.09843 -0.00103 0.00000 -0.00403 -0.00441 2.09402 A26 2.20999 -0.00083 0.00000 -0.00094 -0.00131 2.20868 A27 1.99256 -0.00012 0.00000 -0.01398 -0.01448 1.97808 A28 2.08308 -0.00006 0.00000 0.00561 0.00575 2.08883 A29 2.20321 0.00023 0.00000 0.01047 0.01056 2.21377 A30 2.01941 -0.00071 0.00000 0.04489 0.04110 2.06051 A31 2.02526 -0.00014 0.00000 -0.02107 -0.01939 2.00586 A32 2.23679 0.00095 0.00000 -0.02195 -0.02032 2.21646 A33 1.85168 0.00529 0.00000 0.03032 0.02779 1.87946 A34 1.82463 -0.00702 0.00000 0.00315 0.00057 1.82520 A35 2.01466 0.00649 0.00000 0.02252 0.02290 2.03757 A36 2.43871 0.00043 0.00000 -0.01978 -0.01932 2.41939 A37 2.19393 -0.01044 0.00000 -0.12299 -0.12017 2.07377 A38 2.06710 -0.00225 0.00000 0.03144 0.03159 2.09869 A39 1.83868 0.00303 0.00000 0.03588 0.03635 1.87503 A40 1.78666 0.01054 0.00000 0.07059 0.06834 1.85500 A41 1.76859 0.00164 0.00000 0.02527 0.02620 1.79479 A42 1.73288 -0.00056 0.00000 -0.02527 -0.02710 1.70578 A43 2.90916 0.01008 0.00000 0.17086 0.16914 3.07830 A44 1.63337 0.00179 0.00000 -0.05309 -0.05004 1.58333 A45 1.52629 0.00538 0.00000 0.03974 0.04217 1.56846 A46 1.64222 -0.00559 0.00000 -0.05247 -0.04933 1.59289 A47 1.40756 0.00456 0.00000 0.10466 0.10692 1.51447 A48 1.72208 0.00137 0.00000 0.03956 0.04287 1.76495 A49 3.89578 0.00032 0.00000 0.01137 0.01154 3.90732 A50 4.10541 -0.00004 0.00000 -0.01575 -0.01534 4.09006 D1 -1.00877 -0.00075 0.00000 -0.00687 -0.00638 -1.01515 D2 3.11815 -0.00014 0.00000 -0.01039 -0.00991 3.10824 D3 1.01805 -0.00130 0.00000 -0.01844 -0.01868 0.99937 D4 1.15085 -0.00141 0.00000 -0.00669 -0.00645 1.14440 D5 -1.00542 -0.00080 0.00000 -0.01021 -0.00998 -1.01540 D6 -3.10552 -0.00196 0.00000 -0.01826 -0.01875 -3.12427 D7 -3.06676 -0.00142 0.00000 -0.00344 -0.00306 -3.06983 D8 1.06016 -0.00080 0.00000 -0.00695 -0.00659 1.05357 D9 -1.03994 -0.00197 0.00000 -0.01501 -0.01537 -1.05531 D10 0.02512 0.00224 0.00000 0.00655 0.00663 0.03176 D11 2.05227 0.00159 0.00000 -0.01206 -0.01188 2.04039 D12 -2.12824 0.00257 0.00000 0.00058 0.00069 -2.12755 D13 -0.10109 0.00192 0.00000 -0.01802 -0.01783 -0.11892 D14 2.08147 0.00254 0.00000 0.00137 0.00135 2.08282 D15 -2.17457 0.00190 0.00000 -0.01723 -0.01717 -2.19174 D16 1.10361 0.00033 0.00000 0.01106 0.01155 1.11516 D17 -2.04912 0.00113 0.00000 0.02084 0.02065 -2.02847 D18 -2.97313 -0.00150 0.00000 0.00990 0.01095 -2.96218 D19 0.15732 -0.00070 0.00000 0.01968 0.02005 0.17737 D20 -0.81498 -0.00267 0.00000 0.00212 0.00318 -0.81179 D21 2.31547 -0.00187 0.00000 0.01190 0.01228 2.32775 D22 2.61539 0.00220 0.00000 -0.01424 -0.01138 2.60401 D23 -1.33673 0.00376 0.00000 -0.00958 -0.00843 -1.34516 D24 0.57986 0.00402 0.00000 -0.00134 -0.00053 0.57933 D25 -1.66631 0.00081 0.00000 -0.01108 -0.00884 -1.67515 D26 0.66475 0.00238 0.00000 -0.00642 -0.00588 0.65886 D27 2.58134 0.00263 0.00000 0.00182 0.00201 2.58335 D28 0.47544 0.00110 0.00000 -0.01789 -0.01599 0.45945 D29 2.80650 0.00267 0.00000 -0.01323 -0.01304 2.79346 D30 -1.56009 0.00292 0.00000 -0.00500 -0.00514 -1.56523 D31 0.91705 -0.00029 0.00000 0.00802 0.00822 0.92527 D32 -1.15390 -0.00009 0.00000 0.02659 0.02640 -1.12750 D33 3.09483 -0.00026 0.00000 0.02376 0.02356 3.11839 D34 2.96013 -0.00042 0.00000 0.00951 0.01014 2.97026 D35 0.88917 -0.00022 0.00000 0.02808 0.02832 0.91749 D36 -1.14528 -0.00039 0.00000 0.02526 0.02548 -1.11980 D37 -1.18300 -0.00031 0.00000 -0.02784 -0.02699 -1.20999 D38 3.02924 -0.00011 0.00000 -0.00927 -0.00882 3.02042 D39 0.99478 -0.00028 0.00000 -0.01209 -0.01165 0.98313 D40 -0.91494 -0.00126 0.00000 -0.00348 -0.00299 -0.91793 D41 2.32039 -0.00177 0.00000 -0.02667 -0.02575 2.29463 D42 -2.97671 -0.00121 0.00000 0.01200 0.01173 -2.96499 D43 0.25861 -0.00173 0.00000 -0.01119 -0.01104 0.24758 D44 1.28313 -0.00160 0.00000 0.03257 0.03048 1.31361 D45 -1.76473 -0.00212 0.00000 0.00938 0.00772 -1.75701 D46 -1.29311 -0.01035 0.00000 0.03777 0.03815 -1.25497 D47 0.89042 0.00006 0.00000 0.00355 0.00434 0.89476 D48 -0.82929 -0.00155 0.00000 -0.04025 -0.04089 -0.87018 D49 2.86733 -0.00883 0.00000 0.01423 0.01487 2.88220 D50 -1.23233 0.00158 0.00000 -0.01999 -0.01894 -1.25126 D51 -2.95204 -0.00004 0.00000 -0.06380 -0.06417 -3.01621 D52 0.85437 -0.00978 0.00000 0.00745 0.00767 0.86204 D53 3.03790 0.00063 0.00000 -0.02677 -0.02614 3.01176 D54 1.31819 -0.00098 0.00000 -0.07058 -0.07137 1.24682 D55 -0.08897 0.00148 0.00000 0.00930 0.00902 -0.07996 D56 2.95130 0.00202 0.00000 0.03391 0.03328 2.98458 D57 3.06461 0.00062 0.00000 -0.00121 -0.00077 3.06384 D58 -0.17830 0.00115 0.00000 0.02341 0.02349 -0.15481 D59 0.29010 -0.00018 0.00000 -0.06830 -0.06859 0.22151 D60 -2.79354 -0.00195 0.00000 -0.09863 -0.10016 -2.89370 D61 2.33387 0.00905 0.00000 -0.03499 -0.03563 2.29824 D62 0.15118 -0.00210 0.00000 -0.00131 -0.00241 0.14877 D63 1.86380 0.00038 0.00000 0.05212 0.04902 1.91282 D64 -0.87396 0.01102 0.00000 0.00015 0.00066 -0.87330 D65 -3.05665 -0.00013 0.00000 0.03382 0.03387 -3.02277 D66 -1.34403 0.00235 0.00000 0.08725 0.08530 -1.25873 D67 -0.64901 0.00379 0.00000 0.12060 0.11982 -0.52919 D68 2.40517 0.00289 0.00000 0.16865 0.16751 2.57268 D69 -3.12008 -0.00469 0.00000 -0.09677 -0.10168 3.06142 D70 0.73222 -0.00294 0.00000 -0.10192 -0.10436 0.62785 D71 -1.05266 -0.00545 0.00000 -0.09988 -0.10221 -1.15486 D72 0.14378 -0.00374 0.00000 -0.16832 -0.17028 -0.02650 D73 -2.28711 -0.00199 0.00000 -0.17347 -0.17296 -2.46007 D74 2.21120 -0.00450 0.00000 -0.17143 -0.17081 2.04039 D75 0.32620 -0.00350 0.00000 -0.00081 -0.00260 0.32361 D76 -3.00545 0.00618 0.00000 0.13415 0.13449 -2.87097 D77 1.86146 0.00230 0.00000 0.03374 0.03303 1.89449 D78 2.82124 -0.00978 0.00000 -0.07586 -0.07630 2.74494 D79 -0.51041 -0.00010 0.00000 0.05910 0.06078 -0.44963 D80 -1.92669 -0.00398 0.00000 -0.04131 -0.04067 -1.96736 D81 -1.64909 -0.00586 0.00000 -0.04040 -0.04164 -1.69073 D82 1.30244 0.00381 0.00000 0.09456 0.09544 1.39788 D83 -0.11384 -0.00007 0.00000 -0.00585 -0.00601 -0.11985 Item Value Threshold Converged? Maximum Force 0.011023 0.000450 NO RMS Force 0.003352 0.000300 NO Maximum Displacement 0.366933 0.001800 NO RMS Displacement 0.070170 0.001200 NO Predicted change in Energy=-1.070397D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.717749 -0.867913 1.459563 2 6 0 -0.775279 -1.372011 0.013468 3 6 0 -0.901755 1.157700 -0.080543 4 6 0 -0.769083 0.656799 1.360516 5 1 0 -1.527737 -1.289042 2.098321 6 1 0 0.254440 -1.182579 1.923609 7 1 0 -1.706077 1.015772 1.865572 8 1 0 0.110709 1.125096 1.866226 9 6 0 -2.034539 -0.857595 -0.623733 10 6 0 -2.074376 0.477256 -0.724960 11 1 0 -1.114198 2.265966 -0.050616 12 1 0 -0.713185 -2.481625 -0.096311 13 1 0 -2.805618 -1.558739 -0.953586 14 1 0 -2.813244 1.071544 -1.268841 15 6 0 1.593830 0.841469 -1.889753 16 8 0 2.104715 -0.420619 -2.120804 17 6 0 1.139860 -1.352810 -1.709998 18 6 0 0.419602 -0.680966 -0.604309 19 6 0 0.336267 0.962663 -1.019912 20 1 0 1.220345 -0.594525 0.204272 21 1 0 1.041633 1.447276 -0.186253 22 8 0 2.198440 1.751846 -2.441539 23 8 0 1.086924 -2.394600 -2.331811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532520 0.000000 3 C 2.551253 2.534615 0.000000 4 C 1.528788 2.435292 1.531389 0.000000 5 H 1.114200 2.218038 3.335542 2.214997 0.000000 6 H 1.122277 2.178267 3.290945 2.178987 1.793882 7 H 2.165619 3.161991 2.110555 1.123344 2.323390 8 H 2.196316 3.233146 2.194551 1.117622 2.926847 9 C 2.464583 1.502127 2.374799 2.798574 2.802245 10 C 2.902078 2.377545 1.501105 2.466827 3.374839 11 H 3.501287 3.654292 1.128841 2.167906 4.174569 12 H 2.241613 1.116758 3.644240 3.460516 2.627196 13 H 3.264923 2.256620 3.430151 3.796202 3.319616 14 H 3.949276 3.430536 2.252390 3.356207 4.308442 15 C 4.413990 3.759578 3.098579 4.022649 5.494360 16 O 4.580983 3.708723 3.961391 4.641027 5.634703 17 C 3.705665 2.576521 3.622979 4.136502 4.650100 18 C 2.363913 1.512260 2.324007 2.657654 3.386162 19 C 3.257262 2.784620 1.566254 2.642307 4.274115 20 H 2.325232 2.150210 2.766716 2.619262 3.409066 21 H 3.341293 3.359976 1.967686 2.509191 4.394130 22 O 5.530452 4.962716 3.941894 4.945800 6.613753 23 O 4.467901 3.164462 4.652084 5.137030 5.261633 6 7 8 9 10 6 H 0.000000 7 H 2.946140 0.000000 8 H 2.312859 1.820073 0.000000 9 C 3.440058 3.132736 3.838366 0.000000 10 C 3.897866 2.671423 3.450875 1.339277 0.000000 11 H 4.202761 2.363278 2.544851 3.306377 2.139197 12 H 2.589188 4.131174 4.187934 2.159079 3.317079 13 H 4.217072 3.973002 4.864080 1.093145 2.175376 14 H 4.968248 3.324676 4.287308 2.178101 1.093119 15 C 4.520229 5.002224 4.048145 4.201749 3.865894 16 O 4.512358 5.698820 4.718231 4.423301 4.496595 17 C 3.743801 5.147256 4.470856 3.391463 3.827631 18 C 2.582492 3.673928 3.075845 2.460566 2.752447 19 C 3.643223 3.535535 2.899492 3.015132 2.476654 20 H 2.057887 3.730539 2.636377 3.368838 3.587112 21 H 3.462272 3.456312 2.276640 3.868677 3.307667 22 O 5.607540 5.859886 4.827865 5.294499 4.777885 23 O 4.502291 6.086832 5.564600 3.876009 4.563261 11 12 13 14 15 11 H 0.000000 12 H 4.764716 0.000000 13 H 4.278390 2.442317 0.000000 14 H 2.407794 4.290697 2.649120 0.000000 15 C 3.570019 4.425122 5.098289 4.456542 0.000000 16 O 4.675984 4.035700 5.173884 5.209482 1.381034 17 C 4.574917 2.704068 4.022606 4.658234 2.247946 18 C 3.368016 2.187153 3.360732 3.736868 2.312788 19 C 2.177609 3.717190 4.029058 3.161208 1.533877 20 H 3.701009 2.718461 4.298687 4.606048 2.566420 21 H 2.310034 4.303921 4.942294 4.021597 1.890460 22 O 4.117573 5.648002 6.181794 5.191821 1.224258 23 O 5.636459 2.871485 4.213080 5.324976 3.305225 16 17 18 19 20 16 O 0.000000 17 C 1.403098 0.000000 18 C 2.281917 1.480775 0.000000 19 C 2.500568 2.546251 1.697406 0.000000 20 H 2.493658 2.060558 1.141255 2.169113 0.000000 21 H 2.891655 3.189346 2.256349 1.194730 2.086480 22 O 2.198013 3.360749 3.529626 2.472150 3.669120 23 O 2.230924 1.214406 2.523118 3.681818 3.112842 21 22 23 21 H 0.000000 22 O 2.552897 0.000000 23 O 4.400624 4.294243 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.129205 -0.498508 -1.194671 2 6 0 1.242517 -1.162482 -0.135644 3 6 0 1.187014 1.331555 0.312656 4 6 0 2.049188 1.001239 -0.909105 5 1 0 3.173808 -0.886105 -1.190832 6 1 0 1.711074 -0.710488 -2.214346 7 1 0 3.074429 1.366689 -0.631203 8 1 0 1.700434 1.566377 -1.808031 9 6 0 1.756662 -0.785887 1.224583 10 6 0 1.673245 0.525751 1.482090 11 1 0 1.327775 2.424223 0.558715 12 1 0 1.162884 -2.272903 -0.223807 13 1 0 2.146894 -1.557132 1.893811 14 1 0 1.853160 1.018092 2.441330 15 6 0 -1.870364 0.941713 -0.006179 16 8 0 -2.362669 -0.311021 -0.315289 17 6 0 -1.332614 -1.238972 -0.099467 18 6 0 -0.088220 -0.485349 -0.375565 19 6 0 -0.355788 1.095633 0.181292 20 1 0 -0.165337 -0.269514 -1.493568 21 1 0 -0.358571 1.704674 -0.846541 22 8 0 -2.720293 1.814276 0.116546 23 8 0 -1.663490 -2.344764 0.278059 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3445491 0.7608019 0.6029342 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.0893339052 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\endo_am1_optfreq no eigen v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999806 0.017821 0.005977 -0.005909 Ang= 2.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.892382786333E-06 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 1.0000 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 0.000528020 0.002639777 0.002468486 2 6 -0.009339211 -0.000697905 -0.004087186 3 6 -0.034871565 0.055181237 -0.058551332 4 6 0.001492039 -0.000514563 0.000633243 5 1 -0.003159253 0.001539378 -0.002416075 6 1 -0.001451114 -0.001574506 0.002113669 7 1 0.001420832 0.001516075 0.002919965 8 1 0.000273553 -0.000718206 -0.000501136 9 6 -0.001446972 -0.004084939 -0.002085436 10 6 0.000667881 -0.000956719 -0.001732839 11 1 0.002291050 0.000239048 0.001830237 12 1 0.002860537 -0.000834039 0.003306525 13 1 0.000966197 -0.000333798 -0.001708205 14 1 -0.002264545 0.000058585 0.003224833 15 6 -0.037052663 0.052097226 -0.052807940 16 8 -0.001362065 0.003696136 -0.008808966 17 6 -0.009778854 0.003338494 -0.002468984 18 6 0.020885149 -0.000286501 0.006314755 19 6 0.066334539 -0.095766475 0.112839965 20 1 0.000377751 -0.008219658 0.000257312 21 1 -0.004793745 -0.000526809 -0.008864235 22 8 0.004424931 0.001092047 0.006019255 23 8 0.002997508 -0.006883886 0.002104091 ------------------------------------------------------------------- Cartesian Forces: Max 0.112839965 RMS 0.024694030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009229196 RMS 0.002070723 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01534 0.00571 0.00920 0.01088 0.01430 Eigenvalues --- 0.01880 0.02149 0.02361 0.02598 0.02682 Eigenvalues --- 0.03276 0.03382 0.03587 0.04219 0.04245 Eigenvalues --- 0.04384 0.04506 0.04590 0.04672 0.05233 Eigenvalues --- 0.05726 0.05963 0.06305 0.06884 0.07716 Eigenvalues --- 0.08554 0.09136 0.09189 0.10191 0.10553 Eigenvalues --- 0.10762 0.11569 0.13753 0.14202 0.16794 Eigenvalues --- 0.17975 0.19816 0.21432 0.25646 0.26355 Eigenvalues --- 0.28051 0.28698 0.30151 0.30824 0.31069 Eigenvalues --- 0.31661 0.32364 0.33075 0.33734 0.34327 Eigenvalues --- 0.35924 0.36337 0.37122 0.37797 0.38758 Eigenvalues --- 0.39316 0.41400 0.42298 0.52304 0.58280 Eigenvalues --- 0.71293 1.18276 1.19303 Eigenvectors required to have negative eigenvalues: D46 D61 D49 D52 D64 1 -0.35253 0.33332 -0.31017 -0.29555 0.26302 D72 D74 D73 D68 A43 1 0.23766 0.21745 0.20291 -0.19164 -0.17948 RFO step: Lambda0=4.961785084D-04 Lambda=-1.28557736D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04357161 RMS(Int)= 0.01015228 Iteration 2 RMS(Cart)= 0.00331551 RMS(Int)= 0.00065597 Iteration 3 RMS(Cart)= 0.00005385 RMS(Int)= 0.00065524 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00065524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89604 0.00289 0.00000 0.00500 0.00520 2.90124 R2 2.88899 0.00122 0.00000 -0.01618 -0.01577 2.87323 R3 2.10553 0.00033 0.00000 0.00490 0.00490 2.11043 R4 2.12080 0.00006 0.00000 -0.00205 -0.00205 2.11875 R5 2.83861 0.00055 0.00000 -0.00318 -0.00275 2.83586 R6 2.11037 0.00066 0.00000 0.00290 0.00290 2.11326 R7 2.85776 0.00724 0.00000 0.02023 0.02099 2.87875 R8 2.89391 0.00365 0.00000 0.01099 0.01112 2.90502 R9 2.83668 0.00223 0.00000 0.01134 0.01065 2.84732 R10 2.13320 -0.00015 0.00000 -0.00349 -0.00349 2.12971 R11 2.95979 0.00017 0.00000 -0.01158 -0.01230 2.94749 R12 2.12281 0.00061 0.00000 0.00190 0.00190 2.12472 R13 2.11200 -0.00031 0.00000 -0.00088 -0.00088 2.11112 R14 2.53087 0.00144 0.00000 0.00624 0.00590 2.53677 R15 2.06575 0.00005 0.00000 -0.00029 -0.00029 2.06546 R16 2.06570 -0.00004 0.00000 -0.00037 -0.00037 2.06532 R17 2.60978 0.00181 0.00000 -0.00710 -0.00683 2.60294 R18 2.89861 -0.00195 0.00000 -0.00607 -0.00680 2.89181 R19 2.31351 0.00028 0.00000 0.00114 0.00114 2.31465 R20 2.65147 0.00376 0.00000 -0.00359 -0.00273 2.64874 R21 2.79826 -0.00100 0.00000 -0.00155 -0.00076 2.79750 R22 2.29489 0.00470 0.00000 0.00323 0.00323 2.29813 R23 3.20763 0.00776 0.00000 0.01786 0.01672 3.22435 R24 2.15666 -0.00018 0.00000 -0.01207 -0.01207 2.14459 R25 2.25771 -0.00923 0.00000 -0.03315 -0.03315 2.22457 A1 1.83969 0.00091 0.00000 0.02024 0.01931 1.85900 A2 1.97071 -0.00082 0.00000 -0.02055 -0.02022 1.95050 A3 1.90759 -0.00001 0.00000 0.00882 0.00867 1.91625 A4 1.97109 -0.00081 0.00000 -0.01951 -0.01908 1.95201 A5 1.91294 0.00029 0.00000 0.01196 0.01178 1.92472 A6 1.86160 0.00046 0.00000 0.00050 0.00050 1.86211 A7 1.89558 -0.00123 0.00000 -0.01031 -0.01051 1.88507 A8 2.00149 0.00041 0.00000 -0.02104 -0.02072 1.98077 A9 1.77777 0.00069 0.00000 0.01817 0.01821 1.79598 A10 1.92323 -0.00002 0.00000 0.00979 0.00943 1.93265 A11 1.90985 0.00087 0.00000 0.01821 0.01796 1.92782 A12 1.94975 -0.00065 0.00000 -0.01312 -0.01296 1.93678 A13 1.90010 -0.00149 0.00000 0.00240 0.00254 1.90264 A14 1.88860 -0.00045 0.00000 -0.01001 -0.00960 1.87900 A15 2.04336 0.00048 0.00000 -0.00851 -0.01029 2.03307 A16 1.88536 0.00136 0.00000 0.01987 0.01967 1.90503 A17 1.87921 0.00114 0.00000 -0.00899 -0.00845 1.87076 A18 1.86180 -0.00089 0.00000 0.00803 0.00880 1.87060 A19 1.97153 -0.00014 0.00000 -0.01625 -0.01683 1.95470 A20 1.89398 -0.00018 0.00000 0.01238 0.01295 1.90692 A21 1.81965 0.00011 0.00000 0.01000 0.01012 1.82977 A22 1.93579 -0.00008 0.00000 -0.00024 0.00003 1.93582 A23 1.89576 -0.00019 0.00000 -0.00988 -0.00997 1.88579 A24 1.98049 0.00036 0.00000 -0.00564 -0.00560 1.97489 A25 2.09402 -0.00044 0.00000 0.00260 0.00252 2.09654 A26 2.20868 0.00008 0.00000 0.00307 0.00299 2.21166 A27 1.97808 0.00087 0.00000 0.00614 0.00519 1.98327 A28 2.08883 -0.00013 0.00000 -0.00134 -0.00086 2.08797 A29 2.21377 -0.00070 0.00000 -0.00421 -0.00378 2.20999 A30 2.06051 0.00285 0.00000 0.01610 0.01349 2.07400 A31 2.00586 -0.00129 0.00000 -0.00838 -0.00752 1.99835 A32 2.21646 -0.00152 0.00000 -0.00662 -0.00575 2.21071 A33 1.87946 0.00035 0.00000 -0.00169 -0.00284 1.87662 A34 1.82520 -0.00213 0.00000 0.00231 0.00270 1.82790 A35 2.03757 0.00199 0.00000 0.00272 0.00225 2.03982 A36 2.41939 0.00012 0.00000 -0.00357 -0.00402 2.41537 A37 2.07377 -0.00105 0.00000 0.00275 0.00077 2.07454 A38 2.09869 -0.00347 0.00000 -0.05619 -0.05664 2.04205 A39 1.87503 0.00052 0.00000 -0.02046 -0.01840 1.85663 A40 1.85500 0.00219 0.00000 -0.00842 -0.01029 1.84471 A41 1.79479 0.00043 0.00000 0.01521 0.01495 1.80974 A42 1.70578 0.00261 0.00000 0.09789 0.09763 1.80341 A43 3.07830 0.00311 0.00000 -0.02234 -0.02283 3.05548 A44 1.58333 0.00137 0.00000 0.03818 0.03951 1.62284 A45 1.56846 0.00236 0.00000 0.02587 0.02681 1.59527 A46 1.59289 -0.00295 0.00000 -0.01911 -0.01810 1.57478 A47 1.51447 0.00057 0.00000 -0.04313 -0.04247 1.47201 A48 1.76495 0.00081 0.00000 -0.01628 -0.01692 1.74803 A49 3.90732 -0.00022 0.00000 -0.01649 -0.01680 3.89052 A50 4.09006 -0.00042 0.00000 0.00655 0.00696 4.09702 D1 -1.01515 -0.00095 0.00000 -0.04398 -0.04393 -1.05908 D2 3.10824 -0.00025 0.00000 -0.03380 -0.03387 3.07437 D3 0.99937 -0.00012 0.00000 -0.01893 -0.01924 0.98012 D4 1.14440 -0.00183 0.00000 -0.06691 -0.06684 1.07755 D5 -1.01540 -0.00114 0.00000 -0.05674 -0.05679 -1.07219 D6 -3.12427 -0.00101 0.00000 -0.04186 -0.04216 3.11675 D7 -3.06983 -0.00177 0.00000 -0.07327 -0.07315 3.14021 D8 1.05357 -0.00108 0.00000 -0.06310 -0.06310 0.99047 D9 -1.05531 -0.00095 0.00000 -0.04823 -0.04847 -1.10378 D10 0.03176 0.00124 0.00000 0.06286 0.06288 0.09464 D11 2.04039 0.00118 0.00000 0.07362 0.07365 2.11404 D12 -2.12755 0.00213 0.00000 0.08646 0.08652 -2.04103 D13 -0.11892 0.00207 0.00000 0.09721 0.09728 -0.02164 D14 2.08282 0.00187 0.00000 0.09017 0.09021 2.17302 D15 -2.19174 0.00181 0.00000 0.10093 0.10097 -2.09077 D16 1.11516 -0.00079 0.00000 -0.03645 -0.03633 1.07883 D17 -2.02847 -0.00016 0.00000 -0.02065 -0.02087 -2.04935 D18 -2.96218 -0.00115 0.00000 -0.06368 -0.06345 -3.02563 D19 0.17737 -0.00053 0.00000 -0.04787 -0.04799 0.12938 D20 -0.81179 -0.00140 0.00000 -0.06145 -0.06116 -0.87295 D21 2.32775 -0.00077 0.00000 -0.04564 -0.04570 2.28206 D22 2.60401 0.00367 0.00000 0.08801 0.08846 2.69247 D23 -1.34516 0.00154 0.00000 0.00276 0.00358 -1.34158 D24 0.57933 0.00337 0.00000 0.08223 0.08268 0.66201 D25 -1.67515 0.00296 0.00000 0.09235 0.09301 -1.58215 D26 0.65886 0.00083 0.00000 0.00711 0.00813 0.66699 D27 2.58335 0.00265 0.00000 0.08657 0.08723 2.67058 D28 0.45945 0.00310 0.00000 0.10862 0.10869 0.56813 D29 2.79346 0.00097 0.00000 0.02338 0.02381 2.81727 D30 -1.56523 0.00280 0.00000 0.10284 0.10291 -1.46233 D31 0.92527 -0.00115 0.00000 -0.04152 -0.04112 0.88414 D32 -1.12750 -0.00093 0.00000 -0.05422 -0.05413 -1.18163 D33 3.11839 -0.00072 0.00000 -0.04808 -0.04808 3.07031 D34 2.97026 -0.00060 0.00000 -0.02213 -0.02169 2.94858 D35 0.91749 -0.00038 0.00000 -0.03482 -0.03469 0.88280 D36 -1.11980 -0.00018 0.00000 -0.02868 -0.02864 -1.14844 D37 -1.20999 -0.00180 0.00000 -0.02526 -0.02455 -1.23454 D38 3.02042 -0.00158 0.00000 -0.03795 -0.03755 2.98287 D39 0.98313 -0.00137 0.00000 -0.03181 -0.03151 0.95162 D40 -0.91793 -0.00093 0.00000 -0.03593 -0.03539 -0.95332 D41 2.29463 -0.00151 0.00000 -0.04402 -0.04353 2.25111 D42 -2.96499 -0.00034 0.00000 -0.03631 -0.03635 -3.00134 D43 0.24758 -0.00092 0.00000 -0.04441 -0.04448 0.20309 D44 1.31361 -0.00055 0.00000 -0.05108 -0.05221 1.26140 D45 -1.75701 -0.00113 0.00000 -0.05918 -0.06034 -1.81735 D46 -1.25497 -0.00213 0.00000 -0.14704 -0.14685 -1.40181 D47 0.89476 0.00014 0.00000 -0.01863 -0.01841 0.87635 D48 -0.87018 -0.00069 0.00000 -0.00267 -0.00310 -0.87328 D49 2.88220 -0.00141 0.00000 -0.13684 -0.13627 2.74593 D50 -1.25126 0.00086 0.00000 -0.00843 -0.00783 -1.25910 D51 -3.01621 0.00002 0.00000 0.00753 0.00748 -3.00872 D52 0.86204 -0.00309 0.00000 -0.15944 -0.15930 0.70274 D53 3.01176 -0.00082 0.00000 -0.03104 -0.03087 2.98090 D54 1.24682 -0.00166 0.00000 -0.01508 -0.01555 1.23127 D55 -0.07996 0.00130 0.00000 0.05355 0.05299 -0.02697 D56 2.98458 0.00196 0.00000 0.06252 0.06198 3.04656 D57 3.06384 0.00063 0.00000 0.03651 0.03631 3.10015 D58 -0.15481 0.00129 0.00000 0.04548 0.04530 -0.10951 D59 0.22151 -0.00158 0.00000 -0.09016 -0.08994 0.13157 D60 -2.89370 -0.00316 0.00000 -0.13188 -0.13197 -3.02567 D61 2.29824 0.00320 0.00000 0.21951 0.21939 2.51763 D62 0.14877 0.00080 0.00000 0.08966 0.08913 0.23790 D63 1.91282 0.00177 0.00000 0.07387 0.07359 1.98641 D64 -0.87330 0.00500 0.00000 0.26693 0.26710 -0.60621 D65 -3.02277 0.00261 0.00000 0.13708 0.13683 -2.88594 D66 -1.25873 0.00358 0.00000 0.12129 0.12130 -1.13743 D67 -0.52919 0.00144 0.00000 0.03464 0.03413 -0.49506 D68 2.57268 0.00119 0.00000 0.06275 0.06172 2.63440 D69 3.06142 -0.00457 0.00000 -0.07292 -0.07483 2.98659 D70 0.62785 -0.00054 0.00000 0.02283 0.02183 0.64968 D71 -1.15486 -0.00417 0.00000 -0.08598 -0.08660 -1.24146 D72 -0.02650 -0.00428 0.00000 -0.11121 -0.11220 -0.13870 D73 -2.46007 -0.00025 0.00000 -0.01546 -0.01554 -2.47562 D74 2.04039 -0.00388 0.00000 -0.12427 -0.12397 1.91643 D75 0.32361 -0.00077 0.00000 0.02304 0.02152 0.34513 D76 -2.87097 0.00192 0.00000 0.00883 0.00908 -2.86189 D77 1.89449 0.00191 0.00000 0.05671 0.05566 1.95015 D78 2.74494 -0.00363 0.00000 -0.04503 -0.04532 2.69962 D79 -0.44963 -0.00094 0.00000 -0.05925 -0.05776 -0.50739 D80 -1.96736 -0.00095 0.00000 -0.01136 -0.01117 -1.97854 D81 -1.69073 -0.00178 0.00000 0.00279 0.00286 -1.68787 D82 1.39788 0.00091 0.00000 -0.01142 -0.00958 1.38830 D83 -0.11985 0.00090 0.00000 0.03646 0.03700 -0.08285 Item Value Threshold Converged? Maximum Force 0.009229 0.000450 NO RMS Force 0.002071 0.000300 NO Maximum Displacement 0.184569 0.001800 NO RMS Displacement 0.044187 0.001200 NO Predicted change in Energy=-9.346393D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.743213 -0.840572 1.461135 2 6 0 -0.754511 -1.366535 0.018814 3 6 0 -0.911552 1.163308 -0.082228 4 6 0 -0.756965 0.676948 1.367862 5 1 0 -1.609211 -1.228529 2.049999 6 1 0 0.184611 -1.189291 1.985167 7 1 0 -1.663178 1.073167 1.902612 8 1 0 0.149128 1.124404 1.844112 9 6 0 -2.010283 -0.879365 -0.642794 10 6 0 -2.084375 0.459107 -0.713776 11 1 0 -1.118248 2.270752 -0.051181 12 1 0 -0.677016 -2.480000 -0.050209 13 1 0 -2.756640 -1.594884 -0.997215 14 1 0 -2.856216 1.043368 -1.221103 15 6 0 1.571080 0.848020 -1.889902 16 8 0 2.064270 -0.399907 -2.200906 17 6 0 1.134987 -1.346047 -1.747164 18 6 0 0.466576 -0.695815 -0.597413 19 6 0 0.314820 0.949778 -1.022024 20 1 0 1.266413 -0.685587 0.207621 21 1 0 1.040785 1.435555 -0.232866 22 8 0 2.223862 1.779721 -2.343869 23 8 0 1.078798 -2.397233 -2.356089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535270 0.000000 3 C 2.534924 2.536726 0.000000 4 C 1.520446 2.448624 1.537272 0.000000 5 H 1.116792 2.208001 3.279330 2.196014 0.000000 6 H 1.121192 2.186300 3.318195 2.179559 1.795423 7 H 2.168786 3.213489 2.124301 1.124352 2.307041 8 H 2.191820 3.217616 2.199396 1.117154 2.944561 9 C 2.456316 1.500674 2.386201 2.834723 2.744796 10 C 2.866726 2.374489 1.506739 2.478445 3.272972 11 H 3.479668 3.656100 1.126996 2.164352 4.111079 12 H 2.230755 1.118291 3.650990 3.461740 2.616494 13 H 3.265940 2.256764 3.442263 3.841031 3.276633 14 H 3.899796 3.429605 2.256798 3.353187 4.173325 15 C 4.408712 3.735750 3.087160 4.007754 5.472579 16 O 4.635373 3.715784 3.973406 4.674943 5.679020 17 C 3.751842 2.586368 3.641043 4.168379 4.686457 18 C 2.392104 1.523369 2.370863 2.691438 3.406092 19 C 3.238960 2.755380 1.559744 2.633385 4.228976 20 H 2.373586 2.140904 2.871577 2.701244 3.458086 21 H 3.351573 3.337385 1.976975 2.523830 4.396737 22 O 5.490676 4.934765 3.914819 4.886552 6.561105 23 O 4.507118 3.172305 4.670052 5.166084 5.291962 6 7 8 9 10 6 H 0.000000 7 H 2.922303 0.000000 8 H 2.318263 1.813973 0.000000 9 C 3.437992 3.226755 3.855236 0.000000 10 C 3.892275 2.720286 3.460338 1.342399 0.000000 11 H 4.220907 2.355518 2.551958 3.327006 2.157427 12 H 2.559509 4.172651 4.154840 2.165823 3.325558 13 H 4.208333 4.089395 4.889903 1.092992 2.179716 14 H 4.950915 3.343923 4.293506 2.178749 1.092923 15 C 4.592286 4.989416 4.005146 4.167169 3.859647 16 O 4.656119 5.736084 4.727945 4.388573 4.490068 17 C 3.854618 5.196459 4.469039 3.366028 3.832853 18 C 2.644379 3.730318 3.061865 2.484065 2.802631 19 C 3.692664 3.532873 2.876227 2.982563 2.468180 20 H 2.140953 3.814277 2.683747 3.390795 3.658835 21 H 3.541542 3.464535 2.281601 3.851741 3.309282 22 O 5.631530 5.800077 4.719444 5.281324 4.791882 23 O 4.594038 6.139921 5.559487 3.844700 4.567443 11 12 13 14 15 11 H 0.000000 12 H 4.771199 0.000000 13 H 4.303772 2.450528 0.000000 14 H 2.428111 4.305117 2.649607 0.000000 15 C 3.554933 4.417479 5.049142 4.481786 0.000000 16 O 4.677837 4.057947 5.110579 5.220559 1.377418 17 C 4.586356 2.729260 3.971033 4.681425 2.241535 18 C 3.407427 2.188733 3.370058 3.801933 2.296494 19 C 2.177429 3.700208 3.988708 3.178657 1.530280 20 H 3.807037 2.657689 4.296907 4.693251 2.616175 21 H 2.322065 4.279693 4.918153 4.039435 1.836349 22 O 4.082552 5.641028 6.164969 5.254523 1.224858 23 O 5.650637 2.899450 4.147394 5.348856 3.315319 16 17 18 19 20 16 O 0.000000 17 C 1.401652 0.000000 18 C 2.282844 1.480372 0.000000 19 C 2.504393 2.543484 1.706254 0.000000 20 H 2.553270 2.067526 1.134867 2.256540 0.000000 21 H 2.879171 3.168483 2.237264 1.177189 2.178114 22 O 2.190134 3.363351 3.502349 2.465871 3.674854 23 O 2.232611 1.216116 2.522415 3.683188 3.088290 21 22 23 21 H 0.000000 22 O 2.444270 0.000000 23 O 4.381756 4.331082 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.148822 -0.458594 -1.185806 2 6 0 1.222960 -1.162743 -0.183805 3 6 0 1.202047 1.315432 0.357661 4 6 0 2.054260 1.029690 -0.889452 5 1 0 3.199011 -0.831153 -1.111458 6 1 0 1.805835 -0.668986 -2.232309 7 1 0 3.076595 1.423019 -0.635894 8 1 0 1.673340 1.599215 -1.771820 9 6 0 1.718108 -0.856911 1.199422 10 6 0 1.688743 0.452662 1.493010 11 1 0 1.346218 2.399694 0.629162 12 1 0 1.151153 -2.267257 -0.343392 13 1 0 2.066752 -1.664427 1.848266 14 1 0 1.918638 0.909613 2.458839 15 6 0 -1.846375 0.956252 0.028013 16 8 0 -2.386315 -0.281487 -0.243548 17 6 0 -1.361466 -1.227991 -0.107738 18 6 0 -0.120458 -0.487902 -0.429715 19 6 0 -0.332991 1.074900 0.221270 20 1 0 -0.192483 -0.316951 -1.549318 21 1 0 -0.373532 1.708830 -0.769822 22 8 0 -2.662966 1.868162 0.071348 23 8 0 -1.689899 -2.349221 0.229773 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3369616 0.7636603 0.6017389 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.8362133005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\endo_am1_optfreq no eigen v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 -0.011185 0.000575 0.005720 Ang= -1.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.971926214021E-02 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016467 -0.002012799 0.002187269 2 6 -0.001850121 -0.001706018 -0.004406008 3 6 -0.035222185 0.043871167 -0.055892526 4 6 0.001374152 0.002903152 -0.005889118 5 1 -0.001795464 0.000497420 -0.002195042 6 1 -0.000694334 -0.000827213 0.000619290 7 1 0.001723849 0.000593799 0.001470133 8 1 0.000883274 -0.000555954 -0.000778919 9 6 0.001238603 0.002239165 -0.000731269 10 6 0.003076493 -0.001816231 0.000090551 11 1 0.001208519 0.000280283 0.000070849 12 1 0.001906197 0.000003638 0.002285658 13 1 0.000819353 0.000036798 -0.001259350 14 1 -0.001352590 0.000057540 0.002290405 15 6 -0.032491220 0.056754089 -0.055162816 16 8 -0.003289914 -0.000704693 -0.008461936 17 6 -0.007783007 -0.002943342 -0.002102315 18 6 -0.003954087 -0.001148524 0.010629244 19 6 0.073314638 -0.097474198 0.110852603 20 1 0.000494859 -0.000999560 -0.001073250 21 1 -0.003876418 0.003787206 0.001855455 22 8 0.003654038 0.002368784 0.003004226 23 8 0.002631831 -0.003204508 0.002596868 ------------------------------------------------------------------- Cartesian Forces: Max 0.110852603 RMS 0.024460350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006540073 RMS 0.001753876 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02297 0.00543 0.00647 0.01084 0.01422 Eigenvalues --- 0.01905 0.02122 0.02338 0.02618 0.02671 Eigenvalues --- 0.03291 0.03482 0.03584 0.04221 0.04258 Eigenvalues --- 0.04409 0.04515 0.04633 0.04706 0.05241 Eigenvalues --- 0.05900 0.06135 0.06435 0.06938 0.07769 Eigenvalues --- 0.08603 0.09147 0.09230 0.10207 0.10575 Eigenvalues --- 0.10804 0.11810 0.13798 0.14260 0.16859 Eigenvalues --- 0.17996 0.20030 0.21462 0.25663 0.26391 Eigenvalues --- 0.28103 0.28739 0.30167 0.30848 0.31085 Eigenvalues --- 0.31667 0.32370 0.33083 0.33744 0.34344 Eigenvalues --- 0.35952 0.36343 0.37101 0.37714 0.38812 Eigenvalues --- 0.39383 0.41494 0.42376 0.52417 0.58270 Eigenvalues --- 0.71347 1.18285 1.19301 Eigenvectors required to have negative eigenvalues: D61 D46 D64 D49 D52 1 0.39486 -0.37726 0.33301 -0.33009 -0.32156 A43 D74 D72 D73 D76 1 -0.19625 0.14909 0.14711 0.14097 -0.13643 RFO step: Lambda0=2.836163553D-03 Lambda=-8.83116591D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03040222 RMS(Int)= 0.02968227 Iteration 2 RMS(Cart)= 0.02398863 RMS(Int)= 0.00177097 Iteration 3 RMS(Cart)= 0.00126032 RMS(Int)= 0.00133846 Iteration 4 RMS(Cart)= 0.00000556 RMS(Int)= 0.00133845 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00133845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90124 -0.00099 0.00000 -0.00276 -0.00234 2.89890 R2 2.87323 0.00257 0.00000 0.00124 0.00249 2.87571 R3 2.11043 0.00006 0.00000 -0.00004 -0.00004 2.11039 R4 2.11875 -0.00003 0.00000 -0.00219 -0.00219 2.11656 R5 2.83586 -0.00177 0.00000 -0.00452 -0.00364 2.83222 R6 2.11326 -0.00001 0.00000 -0.00004 -0.00004 2.11323 R7 2.87875 -0.00393 0.00000 -0.00405 -0.00297 2.87578 R8 2.90502 -0.00337 0.00000 -0.00490 -0.00433 2.90069 R9 2.84732 -0.00119 0.00000 -0.00788 -0.00853 2.83879 R10 2.12971 0.00006 0.00000 0.00240 0.00240 2.13211 R11 2.94749 -0.00384 0.00000 0.00710 0.00526 2.95275 R12 2.12472 -0.00048 0.00000 -0.00355 -0.00355 2.12116 R13 2.11112 0.00016 0.00000 0.00000 0.00000 2.11112 R14 2.53677 -0.00173 0.00000 -0.00558 -0.00529 2.53147 R15 2.06546 -0.00018 0.00000 -0.00007 -0.00007 2.06538 R16 2.06532 -0.00008 0.00000 -0.00014 -0.00014 2.06519 R17 2.60294 0.00548 0.00000 0.00232 0.00211 2.60505 R18 2.89181 0.00098 0.00000 -0.01080 -0.01282 2.87899 R19 2.31465 0.00264 0.00000 0.00226 0.00226 2.31691 R20 2.64874 0.00654 0.00000 -0.01565 -0.01355 2.63519 R21 2.79750 0.00089 0.00000 0.00692 0.00887 2.80637 R22 2.29813 0.00135 0.00000 0.00408 0.00408 2.30221 R23 3.22435 0.00340 0.00000 0.04910 0.04601 3.27036 R24 2.14459 -0.00042 0.00000 -0.01278 -0.01278 2.13181 R25 2.22457 0.00042 0.00000 -0.02416 -0.02416 2.20041 A1 1.85900 -0.00079 0.00000 -0.00961 -0.01001 1.84898 A2 1.95050 -0.00065 0.00000 -0.00166 -0.00139 1.94911 A3 1.91625 0.00004 0.00000 0.00102 0.00093 1.91718 A4 1.95201 0.00079 0.00000 -0.00450 -0.00487 1.94714 A5 1.92472 0.00019 0.00000 0.00684 0.00740 1.93212 A6 1.86211 0.00043 0.00000 0.00815 0.00810 1.87020 A7 1.88507 0.00056 0.00000 0.00422 0.00353 1.88859 A8 1.98077 -0.00058 0.00000 -0.00573 -0.00512 1.97565 A9 1.79598 -0.00132 0.00000 -0.00701 -0.00685 1.78913 A10 1.93265 0.00098 0.00000 0.01550 0.01539 1.94805 A11 1.92782 -0.00090 0.00000 -0.00672 -0.00645 1.92137 A12 1.93678 0.00106 0.00000 -0.00207 -0.00241 1.93437 A13 1.90264 -0.00035 0.00000 0.00398 0.00438 1.90702 A14 1.87900 0.00032 0.00000 -0.01250 -0.01200 1.86699 A15 2.03307 0.00043 0.00000 0.01129 0.00891 2.04198 A16 1.90503 0.00046 0.00000 0.01197 0.01194 1.91697 A17 1.87076 0.00037 0.00000 0.00784 0.00795 1.87871 A18 1.87060 -0.00122 0.00000 -0.02221 -0.02097 1.84962 A19 1.95470 0.00053 0.00000 0.00376 0.00339 1.95809 A20 1.90692 -0.00092 0.00000 -0.00458 -0.00422 1.90270 A21 1.82977 0.00020 0.00000 0.00790 0.00774 1.83751 A22 1.93582 -0.00082 0.00000 -0.00012 0.00008 1.93590 A23 1.88579 0.00022 0.00000 -0.00207 -0.00204 1.88376 A24 1.97489 -0.00021 0.00000 0.00181 0.00240 1.97729 A25 2.09654 0.00004 0.00000 -0.00058 -0.00088 2.09567 A26 2.21166 0.00016 0.00000 -0.00127 -0.00157 2.21009 A27 1.98327 0.00152 0.00000 -0.00164 -0.00251 1.98076 A28 2.08797 -0.00076 0.00000 0.00178 0.00219 2.09016 A29 2.20999 -0.00076 0.00000 0.00079 0.00113 2.21112 A30 2.07400 -0.00522 0.00000 0.00640 -0.00049 2.07351 A31 1.99835 0.00323 0.00000 -0.00411 -0.00091 1.99744 A32 2.21071 0.00201 0.00000 -0.00272 0.00052 2.21123 A33 1.87662 0.00297 0.00000 0.02660 0.02204 1.89866 A34 1.82790 -0.00085 0.00000 0.02677 0.02383 1.85173 A35 2.03982 0.00119 0.00000 0.00304 0.00077 2.04058 A36 2.41537 -0.00033 0.00000 -0.02815 -0.03004 2.38533 A37 2.07454 -0.00149 0.00000 -0.07597 -0.07414 2.00040 A38 2.04205 0.00188 0.00000 0.01392 0.01137 2.05343 A39 1.85663 0.00025 0.00000 0.03466 0.03537 1.89199 A40 1.84471 -0.00095 0.00000 -0.00173 -0.00476 1.83995 A41 1.80974 0.00078 0.00000 0.03815 0.03952 1.84925 A42 1.80341 -0.00038 0.00000 0.00698 0.00637 1.80978 A43 3.05548 -0.00270 0.00000 0.06554 0.06477 3.12024 A44 1.62284 -0.00216 0.00000 -0.04081 -0.03715 1.58569 A45 1.59527 -0.00254 0.00000 -0.01227 -0.00995 1.58532 A46 1.57478 0.00418 0.00000 -0.00896 -0.00681 1.56797 A47 1.47201 0.00034 0.00000 0.06270 0.06452 1.53652 A48 1.74803 0.00136 0.00000 0.03388 0.03463 1.78267 A49 3.89052 -0.00029 0.00000 0.00364 0.00346 3.89399 A50 4.09702 -0.00072 0.00000 0.00314 0.00338 4.10041 D1 -1.05908 -0.00002 0.00000 -0.02298 -0.02248 -1.08155 D2 3.07437 -0.00129 0.00000 -0.04207 -0.04136 3.03300 D3 0.98012 -0.00143 0.00000 -0.03218 -0.03159 0.94854 D4 1.07755 0.00004 0.00000 -0.03589 -0.03582 1.04173 D5 -1.07219 -0.00123 0.00000 -0.05498 -0.05470 -1.12689 D6 3.11675 -0.00137 0.00000 -0.04508 -0.04493 3.07182 D7 3.14021 0.00019 0.00000 -0.02612 -0.02600 3.11421 D8 0.99047 -0.00108 0.00000 -0.04521 -0.04489 0.94558 D9 -1.10378 -0.00122 0.00000 -0.03532 -0.03511 -1.13889 D10 0.09464 0.00082 0.00000 0.04106 0.04142 0.13606 D11 2.11404 0.00081 0.00000 0.05010 0.05027 2.16430 D12 -2.04103 0.00167 0.00000 0.05219 0.05253 -1.98850 D13 -0.02164 0.00166 0.00000 0.06123 0.06139 0.03975 D14 2.17302 0.00051 0.00000 0.04036 0.04063 2.21365 D15 -2.09077 0.00050 0.00000 0.04940 0.04948 -2.04129 D16 1.07883 -0.00140 0.00000 -0.02173 -0.02145 1.05738 D17 -2.04935 -0.00079 0.00000 -0.01786 -0.01811 -2.06745 D18 -3.02563 -0.00110 0.00000 -0.01581 -0.01513 -3.04076 D19 0.12938 -0.00049 0.00000 -0.01194 -0.01178 0.11759 D20 -0.87295 0.00031 0.00000 -0.01236 -0.01203 -0.88499 D21 2.28206 0.00092 0.00000 -0.00849 -0.00869 2.27336 D22 2.69247 0.00019 0.00000 0.03681 0.03868 2.73115 D23 -1.34158 -0.00085 0.00000 -0.03383 -0.03284 -1.37442 D24 0.66201 -0.00011 0.00000 0.00687 0.00784 0.66985 D25 -1.58215 -0.00023 0.00000 0.03515 0.03649 -1.54566 D26 0.66699 -0.00128 0.00000 -0.03549 -0.03503 0.63196 D27 2.67058 -0.00053 0.00000 0.00521 0.00565 2.67623 D28 0.56813 0.00113 0.00000 0.04880 0.04993 0.61807 D29 2.81727 0.00008 0.00000 -0.02184 -0.02159 2.79568 D30 -1.46233 0.00083 0.00000 0.01886 0.01909 -1.44324 D31 0.88414 -0.00167 0.00000 -0.02798 -0.02809 0.85606 D32 -1.18163 -0.00097 0.00000 -0.02921 -0.02949 -1.21113 D33 3.07031 -0.00095 0.00000 -0.03112 -0.03147 3.03884 D34 2.94858 -0.00114 0.00000 -0.01859 -0.01828 2.93030 D35 0.88280 -0.00043 0.00000 -0.01981 -0.01969 0.86311 D36 -1.14844 -0.00041 0.00000 -0.02173 -0.02166 -1.17011 D37 -1.23454 -0.00219 0.00000 -0.04951 -0.04869 -1.28323 D38 2.98287 -0.00149 0.00000 -0.05073 -0.05010 2.93277 D39 0.95162 -0.00147 0.00000 -0.05264 -0.05208 0.89955 D40 -0.95332 -0.00062 0.00000 -0.01932 -0.01888 -0.97220 D41 2.25111 -0.00063 0.00000 -0.03432 -0.03364 2.21747 D42 -3.00134 -0.00107 0.00000 -0.01336 -0.01376 -3.01510 D43 0.20309 -0.00107 0.00000 -0.02836 -0.02852 0.17457 D44 1.26140 -0.00007 0.00000 0.00243 0.00052 1.26193 D45 -1.81735 -0.00007 0.00000 -0.01256 -0.01423 -1.83159 D46 -1.40181 -0.00330 0.00000 0.09650 0.09620 -1.30562 D47 0.87635 0.00075 0.00000 -0.01092 -0.01044 0.86591 D48 -0.87328 -0.00039 0.00000 -0.04276 -0.04374 -0.91702 D49 2.74593 -0.00342 0.00000 0.07743 0.07780 2.82372 D50 -1.25910 0.00063 0.00000 -0.02998 -0.02883 -1.28793 D51 -3.00872 -0.00052 0.00000 -0.06183 -0.06214 -3.07087 D52 0.70274 -0.00353 0.00000 0.07078 0.07062 0.77336 D53 2.98090 0.00052 0.00000 -0.03663 -0.03601 2.94489 D54 1.23127 -0.00063 0.00000 -0.06847 -0.06932 1.16195 D55 -0.02697 0.00172 0.00000 0.04094 0.04037 0.01341 D56 3.04656 0.00174 0.00000 0.05721 0.05638 3.10294 D57 3.10015 0.00106 0.00000 0.03678 0.03678 3.13692 D58 -0.10951 0.00108 0.00000 0.05305 0.05278 -0.05672 D59 0.13157 -0.00266 0.00000 -0.18658 -0.18558 -0.05401 D60 -3.02567 -0.00151 0.00000 -0.21413 -0.21483 3.04269 D61 2.51763 0.00597 0.00000 0.01024 0.00898 2.52661 D62 0.23790 0.00208 0.00000 0.11975 0.11703 0.35493 D63 1.98641 0.00303 0.00000 0.15383 0.15141 2.13782 D64 -0.60621 0.00466 0.00000 0.04150 0.04221 -0.56400 D65 -2.88594 0.00078 0.00000 0.15101 0.15026 -2.73568 D66 -1.13743 0.00173 0.00000 0.18509 0.18464 -0.95279 D67 -0.49506 0.00127 0.00000 0.14632 0.14711 -0.34795 D68 2.63440 0.00192 0.00000 0.25092 0.25335 2.88776 D69 2.98659 -0.00090 0.00000 -0.13179 -0.13335 2.85324 D70 0.64968 -0.00130 0.00000 -0.08050 -0.08267 0.56701 D71 -1.24146 -0.00084 0.00000 -0.10192 -0.10314 -1.34460 D72 -0.13870 -0.00178 0.00000 -0.27284 -0.27207 -0.41077 D73 -2.47562 -0.00218 0.00000 -0.22155 -0.22138 -2.69700 D74 1.91643 -0.00172 0.00000 -0.24297 -0.24185 1.67458 D75 0.34513 0.00132 0.00000 0.04112 0.03945 0.38458 D76 -2.86189 -0.00051 0.00000 0.08484 0.08726 -2.77462 D77 1.95015 -0.00159 0.00000 0.02321 0.02328 1.97343 D78 2.69962 -0.00008 0.00000 -0.05754 -0.05972 2.63991 D79 -0.50739 -0.00191 0.00000 -0.01381 -0.01191 -0.51930 D80 -1.97854 -0.00299 0.00000 -0.07544 -0.07589 -2.05442 D81 -1.68787 0.00030 0.00000 -0.01375 -0.01560 -1.70348 D82 1.38830 -0.00152 0.00000 0.02997 0.03221 1.42051 D83 -0.08285 -0.00260 0.00000 -0.03165 -0.03178 -0.11462 Item Value Threshold Converged? Maximum Force 0.006540 0.000450 NO RMS Force 0.001754 0.000300 NO Maximum Displacement 0.303716 0.001800 NO RMS Displacement 0.053487 0.001200 NO Predicted change in Energy=-4.925476D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.762180 -0.856915 1.459258 2 6 0 -0.738848 -1.364582 0.011854 3 6 0 -0.906205 1.159436 -0.073700 4 6 0 -0.746113 0.662121 1.369634 5 1 0 -1.659992 -1.226014 2.011415 6 1 0 0.139868 -1.230747 2.007928 7 1 0 -1.632951 1.070577 1.923368 8 1 0 0.176052 1.085130 1.837299 9 6 0 -1.977862 -0.876371 -0.675707 10 6 0 -2.071676 0.459425 -0.712718 11 1 0 -1.108389 2.268114 -0.019503 12 1 0 -0.636437 -2.475592 -0.063645 13 1 0 -2.702807 -1.592193 -1.071436 14 1 0 -2.862641 1.045513 -1.187270 15 6 0 1.538820 0.854635 -1.931495 16 8 0 1.921190 -0.404392 -2.342585 17 6 0 1.089712 -1.346188 -1.737407 18 6 0 0.486356 -0.667928 -0.562099 19 6 0 0.324375 0.992557 -1.022026 20 1 0 1.288908 -0.648432 0.230459 21 1 0 1.012795 1.528512 -0.250876 22 8 0 2.271999 1.758626 -2.316796 23 8 0 1.109949 -2.474929 -2.195369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534029 0.000000 3 C 2.537002 2.531007 0.000000 4 C 1.521763 2.439496 1.534981 0.000000 5 H 1.116771 2.205890 3.256727 2.193653 0.000000 6 H 1.120035 2.185032 3.337727 2.185253 1.799870 7 H 2.165379 3.222313 2.127049 1.122471 2.298437 8 H 2.189689 3.189103 2.197435 1.117155 2.956817 9 C 2.456896 1.498748 2.378103 2.840350 2.728354 10 C 2.857449 2.372433 1.502225 2.476771 3.229720 11 H 3.474536 3.651578 1.128265 2.154103 4.078949 12 H 2.226018 1.118272 3.645038 3.451312 2.629635 13 H 3.272778 2.254431 3.434343 3.856087 3.274983 14 H 3.877534 3.428841 2.254031 3.341322 4.103386 15 C 4.440856 3.726835 3.085847 4.019381 5.487079 16 O 4.675388 3.679830 3.948108 4.693881 5.697126 17 C 3.726601 2.530590 3.609676 4.130043 4.650697 18 C 2.383368 1.521800 2.348834 2.649453 3.397241 19 C 3.279926 2.784861 1.562529 2.641054 4.249886 20 H 2.400078 2.161586 2.859969 2.675178 3.493053 21 H 3.430066 3.392236 1.962185 2.543706 4.455240 22 O 5.505078 4.923640 3.935923 4.888874 6.565214 23 O 4.413516 3.085896 4.666365 5.098557 5.189353 6 7 8 9 10 6 H 0.000000 7 H 2.906223 0.000000 8 H 2.322437 1.811108 0.000000 9 C 3.436897 3.265695 3.847342 0.000000 10 C 3.892239 2.741338 3.456353 1.339599 0.000000 11 H 4.232098 2.341796 2.548912 3.327818 2.163290 12 H 2.538445 4.185280 4.117338 2.175212 3.330996 13 H 4.206414 4.147744 4.890463 1.092953 2.176268 14 H 4.940213 3.344971 4.287568 2.176733 1.092850 15 C 4.671717 4.996671 4.014233 4.115876 3.831094 16 O 4.773147 5.745068 4.768187 4.266598 4.398366 17 C 3.865626 5.162840 4.418666 3.279931 3.782142 18 C 2.653650 3.700191 2.987744 2.475627 2.799489 19 C 3.762678 3.537309 2.864665 2.985486 2.474057 20 H 2.195173 3.789221 2.612589 3.397776 3.662029 21 H 3.671200 3.454998 2.292859 3.861085 3.296999 22 O 5.673233 5.805260 4.701393 5.262861 4.809210 23 O 4.489627 6.087537 5.459725 3.794645 4.575087 11 12 13 14 15 11 H 0.000000 12 H 4.767329 0.000000 13 H 4.307052 2.462908 0.000000 14 H 2.436356 4.314706 2.645081 0.000000 15 C 3.558279 4.394430 4.971726 4.468015 0.000000 16 O 4.660187 4.003111 4.940449 5.130498 1.378532 17 C 4.565744 2.656431 3.858398 4.652309 2.254549 18 C 3.384961 2.185583 3.359234 3.813463 2.302416 19 C 2.164465 3.724206 3.980854 3.191736 1.523493 20 H 3.783617 2.670574 4.303418 4.702633 2.644940 21 H 2.258311 4.334497 4.921159 4.016108 1.885548 22 O 4.118757 5.609304 6.125978 5.305553 1.226054 23 O 5.670262 2.755742 4.071799 5.402892 3.367426 16 17 18 19 20 16 O 0.000000 17 C 1.394480 0.000000 18 C 2.301810 1.485067 0.000000 19 C 2.499032 2.562663 1.730601 0.000000 20 H 2.660806 2.097388 1.128104 2.278571 0.000000 21 H 2.989405 3.237219 2.279987 1.164406 2.246554 22 O 2.191433 3.372441 3.486494 2.461002 3.639904 23 O 2.228656 1.218275 2.514297 3.743971 3.041834 21 22 23 21 H 0.000000 22 O 2.430344 0.000000 23 O 4.451744 4.391821 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.170715 -0.479448 -1.147208 2 6 0 1.210213 -1.151406 -0.157685 3 6 0 1.188304 1.331418 0.333335 4 6 0 2.044986 1.016980 -0.900922 5 1 0 3.221058 -0.831762 -1.006379 6 1 0 1.874763 -0.734197 -2.196967 7 1 0 3.060431 1.436377 -0.670885 8 1 0 1.651778 1.543888 -1.804133 9 6 0 1.661498 -0.818789 1.232263 10 6 0 1.659308 0.495879 1.489497 11 1 0 1.335720 2.425439 0.566506 12 1 0 1.123245 -2.255932 -0.309310 13 1 0 1.965642 -1.616306 1.914912 14 1 0 1.913949 0.976106 2.437580 15 6 0 -1.860509 0.950536 0.046770 16 8 0 -2.374131 -0.324179 -0.061149 17 6 0 -1.317678 -1.234278 -0.075339 18 6 0 -0.110793 -0.458225 -0.458212 19 6 0 -0.354513 1.124801 0.197234 20 1 0 -0.184517 -0.300048 -1.572736 21 1 0 -0.375651 1.785992 -0.761004 22 8 0 -2.696187 1.843366 -0.041008 23 8 0 -1.596632 -2.405983 0.107659 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3281920 0.7746033 0.6039448 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.2677855605 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\endo_am1_optfreq no eigen v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.006000 0.003082 -0.006091 Ang= 1.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.143099559318E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9997 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 -0.002138314 -0.001050493 0.001806174 2 6 -0.000483299 0.000083052 0.000405836 3 6 -0.037259258 0.048856597 -0.054238106 4 6 0.003292612 0.001791225 -0.002781687 5 1 -0.001220331 0.000104384 -0.001628038 6 1 -0.000559257 -0.000476424 0.000748903 7 1 0.000664855 0.001357854 0.001388459 8 1 0.001087857 -0.000241237 -0.000779897 9 6 -0.001270274 -0.003027333 -0.000253725 10 6 0.001238754 0.001418242 -0.000761052 11 1 -0.000616064 0.000132919 -0.000427685 12 1 0.000956349 -0.000174244 0.001407942 13 1 0.000319378 -0.000217912 -0.000646183 14 1 -0.000773839 0.000039990 0.000990918 15 6 -0.032497679 0.052903465 -0.051465251 16 8 -0.002766193 -0.000199776 -0.008139384 17 6 0.002870392 -0.003931963 0.005162345 18 6 0.000689909 -0.001799293 -0.002239941 19 6 0.067638945 -0.097410895 0.110348621 20 1 0.000934802 -0.001321158 -0.001285642 21 1 0.000253580 0.003017801 0.000668242 22 8 0.000520992 -0.000610310 0.002598442 23 8 -0.000883918 0.000755510 -0.000879291 ------------------------------------------------------------------- Cartesian Forces: Max 0.110348621 RMS 0.023980901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004067032 RMS 0.000995128 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02290 0.00513 0.00584 0.01096 0.01422 Eigenvalues --- 0.01932 0.02258 0.02346 0.02598 0.02681 Eigenvalues --- 0.03293 0.03483 0.03565 0.04217 0.04266 Eigenvalues --- 0.04393 0.04506 0.04651 0.04693 0.05239 Eigenvalues --- 0.05819 0.06128 0.06446 0.06857 0.07717 Eigenvalues --- 0.08581 0.09135 0.09220 0.10207 0.10587 Eigenvalues --- 0.10801 0.11741 0.13729 0.14220 0.16903 Eigenvalues --- 0.17993 0.19935 0.21565 0.25666 0.26382 Eigenvalues --- 0.28072 0.29081 0.30119 0.30873 0.31078 Eigenvalues --- 0.31678 0.32405 0.33102 0.33740 0.34323 Eigenvalues --- 0.35949 0.36340 0.37104 0.37703 0.38780 Eigenvalues --- 0.39394 0.41639 0.42372 0.52424 0.58239 Eigenvalues --- 0.71334 1.18315 1.19278 Eigenvectors required to have negative eigenvalues: D61 D46 D49 D64 D52 1 -0.38113 0.37884 0.33225 -0.32237 0.32075 A43 D76 D72 D73 D74 1 0.21036 0.15301 -0.13992 -0.13233 -0.13152 RFO step: Lambda0=3.882178635D-06 Lambda=-5.38238397D-03. Linear search not attempted -- option 19 set. New curvilinear step failed, DQL= 6.90D+00 SP=-1.34D-01. ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.91D+00 SP=-1.43D-01. ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.92D+00 SP=-1.52D-01. ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.93D+00 SP=-1.61D-01. ITry= 4 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.94D+00 SP=-1.70D-01. ITry= 5 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.95D+00 SP=-1.79D-01. ITry= 6 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.96D+00 SP=-1.89D-01. ITry= 7 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01376361 RMS(Int)= 0.00136635 Iteration 2 RMS(Cart)= 0.00041779 RMS(Int)= 0.00011237 Iteration 3 RMS(Cart)= 0.00007758 RMS(Int)= 0.00007991 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00007990 ITry= 8 IFail=0 DXMaxC= 7.30D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89890 0.00021 0.00000 -0.00389 -0.00114 2.89776 R2 2.87571 0.00241 0.00000 0.00461 0.00144 2.87715 R3 2.11039 0.00014 0.00000 0.00009 0.00003 2.11042 R4 2.11656 0.00008 0.00000 -0.00215 -0.00064 2.11592 R5 2.83222 0.00070 0.00000 0.00224 0.00068 2.83290 R6 2.11323 0.00017 0.00000 0.00063 0.00019 2.11342 R7 2.87578 0.00175 0.00000 -0.00527 -0.00158 2.87420 R8 2.90069 -0.00100 0.00000 -0.00639 -0.00191 2.89879 R9 2.83879 0.00010 0.00000 -0.00455 -0.00137 2.83742 R10 2.13211 0.00022 0.00000 0.00197 0.00059 2.13270 R11 2.95275 -0.00097 0.00000 0.00001 -0.00002 2.95273 R12 2.12116 0.00065 0.00000 0.00071 0.00021 2.12138 R13 2.11112 0.00048 0.00000 0.00401 0.00120 2.11232 R14 2.53147 0.00227 0.00000 0.00113 0.00034 2.53181 R15 2.06538 0.00016 0.00000 -0.00038 -0.00011 2.06527 R16 2.06519 0.00015 0.00000 0.00097 0.00029 2.06548 R17 2.60505 0.00282 0.00000 -0.00114 -0.00037 2.60468 R18 2.87899 0.00088 0.00000 0.00119 0.00031 2.87930 R19 2.31691 -0.00096 0.00000 -0.00029 -0.00009 2.31682 R20 2.63519 0.00182 0.00000 0.00015 0.00008 2.63526 R21 2.80637 0.00023 0.00000 0.00457 0.00143 2.80780 R22 2.30221 -0.00038 0.00000 0.00108 0.00032 2.30253 R23 3.27036 0.00407 0.00000 0.03073 0.00915 3.27951 R24 2.13181 -0.00026 0.00000 -0.00562 -0.00169 2.13012 R25 2.20041 0.00198 0.00000 0.00057 0.00017 2.20058 A1 1.84898 -0.00025 0.00000 -0.00240 -0.00078 1.84820 A2 1.94911 -0.00042 0.00000 -0.01255 -0.00375 1.94536 A3 1.91718 -0.00012 0.00000 0.00271 0.00083 1.91801 A4 1.94714 0.00041 0.00000 -0.00247 -0.00073 1.94640 A5 1.93212 0.00011 0.00000 0.00139 0.00044 1.93257 A6 1.87020 0.00025 0.00000 0.01304 0.00391 1.87411 A7 1.88859 -0.00039 0.00000 -0.00659 -0.00198 1.88661 A8 1.97565 0.00008 0.00000 -0.01220 -0.00362 1.97202 A9 1.78913 0.00001 0.00000 0.02157 0.00645 1.79558 A10 1.94805 -0.00003 0.00000 0.01263 0.00378 1.95182 A11 1.92137 0.00044 0.00000 -0.01126 -0.00338 1.91799 A12 1.93437 -0.00010 0.00000 -0.00425 -0.00126 1.93311 A13 1.90702 0.00010 0.00000 0.01224 0.00368 1.91070 A14 1.86699 0.00038 0.00000 0.00417 0.00128 1.86827 A15 2.04198 -0.00116 0.00000 -0.02311 -0.00703 2.03495 A16 1.91697 -0.00012 0.00000 -0.00617 -0.00187 1.91510 A17 1.87871 0.00123 0.00000 0.01668 0.00505 1.88376 A18 1.84962 -0.00043 0.00000 -0.00449 -0.00132 1.84830 A19 1.95809 0.00050 0.00000 -0.00181 -0.00061 1.95748 A20 1.90270 -0.00025 0.00000 0.00500 0.00152 1.90422 A21 1.83751 -0.00051 0.00000 0.01185 0.00357 1.84108 A22 1.93590 -0.00096 0.00000 -0.00266 -0.00077 1.93513 A23 1.88376 0.00045 0.00000 -0.00674 -0.00204 1.88172 A24 1.97729 -0.00015 0.00000 -0.00482 -0.00145 1.97584 A25 2.09567 -0.00008 0.00000 0.00254 0.00076 2.09643 A26 2.21009 0.00023 0.00000 0.00232 0.00070 2.21079 A27 1.98076 0.00032 0.00000 0.00557 0.00165 1.98241 A28 2.09016 -0.00009 0.00000 -0.00093 -0.00027 2.08989 A29 2.21112 -0.00022 0.00000 -0.00385 -0.00115 2.20997 A30 2.07351 0.00144 0.00000 0.00933 0.00235 2.07586 A31 1.99744 -0.00001 0.00000 0.00014 0.00027 1.99770 A32 2.21123 -0.00139 0.00000 -0.00944 -0.00260 2.20863 A33 1.89866 -0.00051 0.00000 0.00306 0.00034 1.89900 A34 1.85173 -0.00021 0.00000 0.01483 0.00416 1.85589 A35 2.04058 -0.00028 0.00000 -0.01258 -0.00363 2.03695 A36 2.38533 0.00069 0.00000 0.00000 0.00013 2.38546 A37 2.00040 -0.00055 0.00000 -0.03861 -0.01143 1.98897 A38 2.05343 -0.00103 0.00000 0.00643 0.00189 2.05532 A39 1.89199 0.00058 0.00000 0.02206 0.00661 1.89861 A40 1.83995 0.00153 0.00000 0.00866 0.00247 1.84242 A41 1.84925 -0.00032 0.00000 0.00755 0.00226 1.85152 A42 1.80978 -0.00015 0.00000 -0.00264 -0.00081 1.80897 A43 3.12024 0.00199 0.00000 0.06006 0.01816 3.13840 A44 1.58569 0.00068 0.00000 -0.00712 -0.00212 1.58357 A45 1.58532 0.00093 0.00000 0.02628 0.00792 1.59324 A46 1.56797 -0.00178 0.00000 -0.02658 -0.00814 1.55984 A47 1.53652 0.00091 0.00000 0.02916 0.00887 1.54540 A48 1.78267 0.00110 0.00000 0.03211 0.00965 1.79232 A49 3.89399 -0.00046 0.00000 -0.00447 -0.00138 3.89261 A50 4.10041 -0.00059 0.00000 0.00972 0.00293 4.10333 D1 -1.08155 -0.00066 0.00000 -0.03921 -0.01175 -1.09330 D2 3.03300 -0.00039 0.00000 -0.04218 -0.01265 3.02036 D3 0.94854 -0.00032 0.00000 -0.04435 -0.01331 0.93523 D4 1.04173 -0.00056 0.00000 -0.05106 -0.01531 1.02643 D5 -1.12689 -0.00029 0.00000 -0.05402 -0.01621 -1.14310 D6 3.07182 -0.00022 0.00000 -0.05619 -0.01687 3.05495 D7 3.11421 -0.00059 0.00000 -0.04093 -0.01226 3.10195 D8 0.94558 -0.00032 0.00000 -0.04390 -0.01316 0.93242 D9 -1.13889 -0.00025 0.00000 -0.04606 -0.01382 -1.15271 D10 0.13606 0.00126 0.00000 0.06060 0.01818 0.15424 D11 2.16430 0.00076 0.00000 0.07723 0.02316 2.18747 D12 -1.98850 0.00170 0.00000 0.07890 0.02368 -1.96482 D13 0.03975 0.00120 0.00000 0.09553 0.02866 0.06841 D14 2.21365 0.00103 0.00000 0.06318 0.01895 2.23260 D15 -2.04129 0.00054 0.00000 0.07980 0.02393 -2.01736 D16 1.05738 -0.00018 0.00000 -0.00876 -0.00263 1.05474 D17 -2.06745 -0.00012 0.00000 -0.01144 -0.00345 -2.07090 D18 -3.04076 -0.00037 0.00000 -0.02041 -0.00610 -3.04686 D19 0.11759 -0.00031 0.00000 -0.02308 -0.00692 0.11068 D20 -0.88499 -0.00021 0.00000 -0.02509 -0.00750 -0.89249 D21 2.27336 -0.00015 0.00000 -0.02776 -0.00831 2.26505 D22 2.73115 0.00056 0.00000 0.05646 0.01702 2.74817 D23 -1.37442 0.00132 0.00000 0.03810 0.01148 -1.36294 D24 0.66985 0.00090 0.00000 0.05555 0.01670 0.68655 D25 -1.54566 0.00031 0.00000 0.05519 0.01661 -1.52905 D26 0.63196 0.00106 0.00000 0.03684 0.01106 0.64302 D27 2.67623 0.00065 0.00000 0.05428 0.01629 2.69252 D28 0.61807 0.00051 0.00000 0.06043 0.01817 0.63624 D29 2.79568 0.00126 0.00000 0.04207 0.01263 2.80831 D30 -1.44324 0.00085 0.00000 0.05951 0.01786 -1.42538 D31 0.85606 -0.00108 0.00000 -0.05013 -0.01504 0.84102 D32 -1.21113 -0.00073 0.00000 -0.06244 -0.01874 -1.22987 D33 3.03884 -0.00049 0.00000 -0.05984 -0.01797 3.02087 D34 2.93030 -0.00095 0.00000 -0.04847 -0.01453 2.91576 D35 0.86311 -0.00060 0.00000 -0.06079 -0.01823 0.84488 D36 -1.17011 -0.00037 0.00000 -0.05819 -0.01746 -1.18757 D37 -1.28323 -0.00195 0.00000 -0.06558 -0.01965 -1.30288 D38 2.93277 -0.00160 0.00000 -0.07789 -0.02334 2.90942 D39 0.89955 -0.00136 0.00000 -0.07529 -0.02257 0.87698 D40 -0.97220 0.00026 0.00000 0.00125 0.00040 -0.97180 D41 2.21747 -0.00004 0.00000 -0.01518 -0.00453 2.21294 D42 -3.01510 -0.00019 0.00000 -0.00738 -0.00222 -3.01732 D43 0.17457 -0.00048 0.00000 -0.02381 -0.00715 0.16743 D44 1.26193 -0.00028 0.00000 -0.00798 -0.00244 1.25949 D45 -1.83159 -0.00058 0.00000 -0.02441 -0.00737 -1.83895 D46 -1.30562 -0.00010 0.00000 0.02073 0.00617 -1.29945 D47 0.86591 0.00124 0.00000 0.03563 0.01065 0.87657 D48 -0.91702 0.00011 0.00000 0.00316 0.00090 -0.91613 D49 2.82372 -0.00041 0.00000 0.00732 0.00219 2.82592 D50 -1.28793 0.00093 0.00000 0.02222 0.00668 -1.28125 D51 -3.07087 -0.00019 0.00000 -0.01025 -0.00308 -3.07394 D52 0.77336 -0.00065 0.00000 0.00859 0.00256 0.77592 D53 2.94489 0.00070 0.00000 0.02349 0.00705 2.95194 D54 1.16195 -0.00043 0.00000 -0.00898 -0.00271 1.15925 D55 0.01341 0.00024 0.00000 0.01932 0.00579 0.01919 D56 3.10294 0.00056 0.00000 0.03723 0.01115 3.11410 D57 3.13692 0.00017 0.00000 0.02220 0.00667 -3.13959 D58 -0.05672 0.00049 0.00000 0.04011 0.01203 -0.04469 D59 -0.05401 -0.00249 0.00000 -0.20256 -0.06082 -0.11483 D60 3.04269 -0.00177 0.00000 -0.20221 -0.06073 2.98195 D61 2.52661 0.00239 0.00000 0.14799 0.04435 2.57096 D62 0.35493 0.00104 0.00000 0.13335 0.03999 0.39491 D63 2.13782 0.00219 0.00000 0.16613 0.04979 2.18761 D64 -0.56400 0.00152 0.00000 0.14722 0.04414 -0.51986 D65 -2.73568 0.00017 0.00000 0.13259 0.03978 -2.69591 D66 -0.95279 0.00133 0.00000 0.16537 0.04958 -0.90321 D67 -0.34795 0.00219 0.00000 0.15463 0.04634 -0.30161 D68 2.88776 0.00039 0.00000 0.13544 0.04056 2.92832 D69 2.85324 -0.00165 0.00000 -0.08450 -0.02542 2.82782 D70 0.56701 -0.00115 0.00000 -0.07096 -0.02136 0.54565 D71 -1.34460 -0.00147 0.00000 -0.07447 -0.02234 -1.36695 D72 -0.41077 0.00059 0.00000 -0.06027 -0.01813 -0.42889 D73 -2.69700 0.00109 0.00000 -0.04674 -0.01407 -2.71106 D74 1.67458 0.00077 0.00000 -0.05025 -0.01505 1.65952 D75 0.38458 -0.00144 0.00000 -0.03566 -0.01074 0.37383 D76 -2.77462 0.00022 0.00000 0.01406 0.00424 -2.77038 D77 1.97343 -0.00032 0.00000 -0.00971 -0.00292 1.97051 D78 2.63991 -0.00162 0.00000 -0.07587 -0.02273 2.61718 D79 -0.51930 0.00003 0.00000 -0.02615 -0.00774 -0.52704 D80 -2.05442 -0.00050 0.00000 -0.04992 -0.01490 -2.06933 D81 -1.70348 -0.00147 0.00000 -0.06541 -0.01965 -1.72312 D82 1.42051 0.00019 0.00000 -0.01568 -0.00466 1.41585 D83 -0.11462 -0.00035 0.00000 -0.03945 -0.01182 -0.12644 Item Value Threshold Converged? Maximum Force 0.004067 0.000450 NO RMS Force 0.000995 0.000300 NO Maximum Displacement 0.073041 0.001800 NO RMS Displacement 0.014154 0.001200 NO Predicted change in Energy=-1.478198D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.768228 -0.854917 1.461433 2 6 0 -0.730607 -1.364478 0.015636 3 6 0 -0.909916 1.158963 -0.073784 4 6 0 -0.743489 0.664583 1.368770 5 1 0 -1.677340 -1.217825 1.999043 6 1 0 0.124654 -1.232363 2.021800 7 1 0 -1.620875 1.081318 1.931547 8 1 0 0.186525 1.081426 1.827870 9 6 0 -1.968386 -0.883438 -0.679943 10 6 0 -2.069299 0.452084 -0.714607 11 1 0 -1.120614 2.266473 -0.021678 12 1 0 -0.619859 -2.475217 -0.053260 13 1 0 -2.685774 -1.602841 -1.082720 14 1 0 -2.865954 1.033757 -1.185411 15 6 0 1.537674 0.853702 -1.928660 16 8 0 1.882539 -0.402424 -2.379240 17 6 0 1.075945 -1.345379 -1.742900 18 6 0 0.491207 -0.664217 -0.558932 19 6 0 0.328186 1.002533 -1.014045 20 1 0 1.301924 -0.648024 0.224062 21 1 0 1.013633 1.545891 -0.245297 22 8 0 2.297098 1.747397 -2.285983 23 8 0 1.094878 -2.476640 -2.195119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533427 0.000000 3 C 2.536273 2.531384 0.000000 4 C 1.522523 2.438898 1.533973 0.000000 5 H 1.116786 2.202660 3.245716 2.193805 0.000000 6 H 1.119694 2.184862 3.343688 2.185983 1.802196 7 H 2.167261 3.231905 2.129048 1.122584 2.300827 8 H 2.189807 3.179272 2.196471 1.117791 2.964768 9 C 2.454931 1.499108 2.378905 2.844990 2.715417 10 C 2.852400 2.371760 1.501499 2.478585 3.210315 11 H 3.473740 3.652027 1.128577 2.154442 4.066152 12 H 2.222990 1.118371 3.645795 3.449029 2.628925 13 H 3.272474 2.255189 3.434994 3.863093 3.265338 14 H 3.869539 3.428375 2.253325 3.341406 4.077153 15 C 4.441768 3.720983 3.086170 4.014040 5.482188 16 O 4.688506 3.672807 3.943458 4.699160 5.701489 17 C 3.729514 2.521199 3.605734 4.127078 4.647470 18 C 2.388393 1.520962 2.350000 2.646926 3.398869 19 C 3.283327 2.789987 1.562517 2.634484 4.246271 20 H 2.420624 2.165163 2.871611 2.686448 3.514433 21 H 3.442649 3.403044 1.969561 2.543500 4.462793 22 O 5.496489 4.914084 3.940180 4.875949 6.553636 23 O 4.412655 3.075181 4.662282 5.093935 5.182741 6 7 8 9 10 6 H 0.000000 7 H 2.899679 0.000000 8 H 2.322726 1.810371 0.000000 9 C 3.435401 3.286475 3.846227 0.000000 10 C 3.890850 2.756655 3.456733 1.339778 0.000000 11 H 4.238909 2.338791 2.556125 3.327758 2.161518 12 H 2.530783 4.194096 4.103489 2.178306 3.332769 13 H 4.204022 4.174270 4.891516 1.092893 2.176756 14 H 4.936116 3.356771 4.289495 2.176411 1.093005 15 C 4.685555 4.992939 3.998623 4.107239 3.826941 16 O 4.811248 5.749634 4.772636 4.236580 4.372437 17 C 3.884674 5.163648 4.408044 3.257486 3.765743 18 C 2.667832 3.702739 2.972697 2.472307 2.797598 19 C 3.775253 3.532925 2.846538 2.990444 2.478021 20 H 2.226943 3.801169 2.609082 3.401114 3.668307 21 H 3.694415 3.448929 2.279881 3.870788 3.304714 22 O 5.670580 5.794975 4.671384 5.262606 4.817933 23 O 4.502440 6.088001 5.446961 3.770628 4.558658 11 12 13 14 15 11 H 0.000000 12 H 4.768163 0.000000 13 H 4.306638 2.467556 0.000000 14 H 2.433121 4.317362 2.644743 0.000000 15 C 3.563565 4.387913 4.958602 4.469539 0.000000 16 O 4.658329 3.996079 4.898107 5.102551 1.378335 17 C 4.564313 2.647105 3.827878 4.637850 2.254698 18 C 3.387559 2.184008 3.353890 3.813938 2.296808 19 C 2.163645 3.730501 3.984550 3.198886 1.523658 20 H 3.797811 2.666232 4.303614 4.710224 2.635332 21 H 2.263681 4.344478 4.929645 4.024586 1.894058 22 O 4.132466 5.596800 6.123802 5.327067 1.226008 23 O 5.668278 2.743699 4.036618 5.388004 3.370200 16 17 18 19 20 16 O 0.000000 17 C 1.394521 0.000000 18 C 2.306049 1.485826 0.000000 19 C 2.500734 2.569642 1.735442 0.000000 20 H 2.678548 2.099122 1.127211 2.281537 0.000000 21 H 3.017390 3.256707 2.292570 1.164496 2.262006 22 O 2.191412 3.369187 3.472727 2.459526 3.609535 23 O 2.226361 1.218447 2.515234 3.753318 3.039596 21 22 23 21 H 0.000000 22 O 2.419151 0.000000 23 O 4.470925 4.392731 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.177626 -0.462711 -1.146981 2 6 0 1.205445 -1.147636 -0.178921 3 6 0 1.189157 1.326987 0.353883 4 6 0 2.043056 1.031166 -0.885641 5 1 0 3.226144 -0.813375 -0.989326 6 1 0 1.898604 -0.706910 -2.203498 7 1 0 3.056742 1.457451 -0.659997 8 1 0 1.640486 1.562760 -1.782749 9 6 0 1.647837 -0.840598 1.220130 10 6 0 1.652128 0.470297 1.496792 11 1 0 1.341211 2.415993 0.608109 12 1 0 1.116832 -2.248508 -0.354939 13 1 0 1.940248 -1.650612 1.893024 14 1 0 1.911721 0.934276 2.451776 15 6 0 -1.859044 0.950267 0.052223 16 8 0 -2.371026 -0.327499 -0.018452 17 6 0 -1.312419 -1.233079 -0.081431 18 6 0 -0.112853 -0.447270 -0.470304 19 6 0 -0.354007 1.134179 0.202469 20 1 0 -0.196541 -0.279044 -1.581745 21 1 0 -0.372692 1.814184 -0.742674 22 8 0 -2.694996 1.839322 -0.065503 23 8 0 -1.587017 -2.408800 0.082544 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3277216 0.7768490 0.6050454 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.3738080006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\endo_am1_optfreq no eigen v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004545 0.000708 -0.000245 Ang= -0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.157803462627E-01 A.U. after 13 cycles NFock= 12 Conv=0.31D-08 -V/T= 0.9997 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 -0.001692977 -0.000119215 0.001246822 2 6 -0.001020320 0.000162647 0.000727914 3 6 -0.036115271 0.048894088 -0.054286209 4 6 0.003331406 0.001578480 -0.001735658 5 1 -0.000987765 0.000077604 -0.001285461 6 1 -0.000549548 -0.000406259 0.000735174 7 1 0.000674549 0.001135142 0.001142515 8 1 0.000839998 -0.000352819 -0.000874690 9 6 -0.001224629 -0.002941666 -0.000154794 10 6 0.000939354 0.001079979 -0.000824153 11 1 -0.000543502 0.000041294 -0.000333913 12 1 0.000679664 -0.000201859 0.001086801 13 1 0.000237825 -0.000206081 -0.000479483 14 1 -0.000570742 0.000020096 0.000751441 15 6 -0.032650284 0.053584796 -0.051387079 16 8 -0.002532244 -0.000931242 -0.006629269 17 6 0.003065279 -0.002567097 0.003407927 18 6 0.002297693 -0.002467858 -0.001392734 19 6 0.066765072 -0.097330177 0.109086003 20 1 0.000484207 -0.001332424 -0.000695384 21 1 -0.000700604 0.002208192 0.000075148 22 8 0.000434899 -0.000546999 0.002348541 23 8 -0.001162061 0.000621379 -0.000529459 ------------------------------------------------------------------- Cartesian Forces: Max 0.109086003 RMS 0.023836884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003987569 RMS 0.000866694 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02352 0.00419 0.00591 0.01101 0.01421 Eigenvalues --- 0.01930 0.02257 0.02335 0.02599 0.02689 Eigenvalues --- 0.03295 0.03479 0.03568 0.04218 0.04276 Eigenvalues --- 0.04415 0.04508 0.04647 0.04694 0.05237 Eigenvalues --- 0.05919 0.06144 0.06445 0.06846 0.07756 Eigenvalues --- 0.08585 0.09139 0.09236 0.10209 0.10589 Eigenvalues --- 0.10802 0.11792 0.13717 0.14234 0.16928 Eigenvalues --- 0.18004 0.19943 0.21605 0.25668 0.26376 Eigenvalues --- 0.28061 0.29123 0.30098 0.30872 0.31080 Eigenvalues --- 0.31681 0.32411 0.33108 0.33740 0.34312 Eigenvalues --- 0.35960 0.36340 0.37088 0.37693 0.38791 Eigenvalues --- 0.39401 0.41657 0.42361 0.52437 0.58240 Eigenvalues --- 0.71326 1.18317 1.19276 Eigenvectors required to have negative eigenvalues: D46 D61 D49 D52 D64 1 -0.38153 0.34642 -0.33381 -0.32161 0.28582 A43 D72 D76 D60 D68 1 -0.21389 0.15540 -0.15172 0.15097 -0.14576 RFO step: Lambda0=1.045701028D-04 Lambda=-4.66971686D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05537205 RMS(Int)= 0.00598423 Iteration 2 RMS(Cart)= 0.00288375 RMS(Int)= 0.00105043 Iteration 3 RMS(Cart)= 0.00037064 RMS(Int)= 0.00100295 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00100295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89776 0.00031 0.00000 0.00103 0.00145 2.89920 R2 2.87715 0.00161 0.00000 0.00029 0.00095 2.87810 R3 2.11042 0.00016 0.00000 0.00195 0.00195 2.11237 R4 2.11592 0.00007 0.00000 -0.00178 -0.00178 2.11414 R5 2.83290 0.00068 0.00000 -0.00030 0.00027 2.83317 R6 2.11342 0.00020 0.00000 0.00078 0.00078 2.11420 R7 2.87420 0.00201 0.00000 0.00474 0.00519 2.87939 R8 2.89879 -0.00065 0.00000 -0.00290 -0.00272 2.89607 R9 2.83742 0.00038 0.00000 -0.00105 -0.00140 2.83602 R10 2.13270 0.00013 0.00000 0.00018 0.00018 2.13289 R11 2.95273 -0.00155 0.00000 -0.01340 -0.01432 2.93841 R12 2.12138 0.00047 0.00000 -0.00090 -0.00090 2.12047 R13 2.11232 0.00021 0.00000 0.00167 0.00167 2.11399 R14 2.53181 0.00218 0.00000 0.00136 0.00162 2.53344 R15 2.06527 0.00016 0.00000 -0.00010 -0.00010 2.06517 R16 2.06548 0.00010 0.00000 0.00077 0.00077 2.06625 R17 2.60468 0.00311 0.00000 0.01165 0.01132 2.61600 R18 2.87930 0.00046 0.00000 -0.00640 -0.00764 2.87166 R19 2.31682 -0.00081 0.00000 -0.00255 -0.00255 2.31427 R20 2.63526 0.00127 0.00000 0.00232 0.00379 2.63905 R21 2.80780 0.00033 0.00000 0.00539 0.00680 2.81461 R22 2.30253 -0.00040 0.00000 0.00043 0.00043 2.30296 R23 3.27951 0.00399 0.00000 0.01953 0.01741 3.29693 R24 2.13012 -0.00015 0.00000 -0.00608 -0.00608 2.12404 R25 2.20058 0.00067 0.00000 0.00471 0.00471 2.20529 A1 1.84820 -0.00004 0.00000 0.00764 0.00661 1.85481 A2 1.94536 -0.00034 0.00000 -0.01780 -0.01743 1.92793 A3 1.91801 -0.00011 0.00000 0.00577 0.00592 1.92393 A4 1.94640 0.00020 0.00000 -0.00469 -0.00437 1.94203 A5 1.93257 0.00010 0.00000 0.00294 0.00315 1.93572 A6 1.87411 0.00017 0.00000 0.00608 0.00596 1.88008 A7 1.88661 -0.00021 0.00000 -0.01060 -0.01083 1.87578 A8 1.97202 0.00025 0.00000 -0.00887 -0.00844 1.96358 A9 1.79558 -0.00043 0.00000 0.01798 0.01792 1.81349 A10 1.95182 -0.00023 0.00000 0.00654 0.00639 1.95821 A11 1.91799 0.00066 0.00000 -0.00081 -0.00102 1.91697 A12 1.93311 -0.00002 0.00000 -0.00367 -0.00346 1.92966 A13 1.91070 0.00022 0.00000 0.01768 0.01791 1.92862 A14 1.86827 0.00026 0.00000 0.00780 0.00823 1.87650 A15 2.03495 -0.00125 0.00000 -0.03728 -0.03908 1.99587 A16 1.91510 -0.00004 0.00000 -0.00454 -0.00483 1.91027 A17 1.88376 0.00124 0.00000 0.01081 0.01139 1.89515 A18 1.84830 -0.00044 0.00000 0.00568 0.00650 1.85481 A19 1.95748 0.00042 0.00000 -0.00986 -0.01069 1.94679 A20 1.90422 -0.00030 0.00000 0.00924 0.00990 1.91412 A21 1.84108 -0.00043 0.00000 0.01556 0.01565 1.85673 A22 1.93513 -0.00090 0.00000 -0.00164 -0.00125 1.93388 A23 1.88172 0.00044 0.00000 -0.00717 -0.00728 1.87444 A24 1.97584 -0.00017 0.00000 -0.00468 -0.00439 1.97145 A25 2.09643 -0.00006 0.00000 0.00169 0.00155 2.09798 A26 2.21079 0.00023 0.00000 0.00297 0.00283 2.21361 A27 1.98241 0.00022 0.00000 0.00843 0.00784 1.99024 A28 2.08989 -0.00006 0.00000 -0.00331 -0.00303 2.08686 A29 2.20997 -0.00015 0.00000 -0.00474 -0.00447 2.20550 A30 2.07586 0.00097 0.00000 -0.01653 -0.02242 2.05344 A31 1.99770 0.00024 0.00000 0.00779 0.01070 2.00841 A32 2.20863 -0.00119 0.00000 0.00911 0.01200 2.22063 A33 1.89900 -0.00049 0.00000 -0.00245 -0.00793 1.89107 A34 1.85589 -0.00002 0.00000 0.01166 0.01001 1.86590 A35 2.03695 0.00013 0.00000 -0.00388 -0.00328 2.03367 A36 2.38546 0.00004 0.00000 -0.00431 -0.00379 2.38167 A37 1.98897 0.00015 0.00000 -0.00268 -0.00166 1.98731 A38 2.05532 -0.00132 0.00000 -0.01687 -0.01748 2.03785 A39 1.89861 0.00014 0.00000 -0.00371 -0.00331 1.89530 A40 1.84242 0.00093 0.00000 -0.01613 -0.01784 1.82457 A41 1.85152 -0.00013 0.00000 0.01779 0.01807 1.86959 A42 1.80897 0.00032 0.00000 0.02813 0.02807 1.83704 A43 3.13840 0.00103 0.00000 -0.00849 -0.00676 3.13164 A44 1.58357 0.00077 0.00000 0.01896 0.02013 1.60370 A45 1.59324 0.00033 0.00000 -0.00717 -0.00662 1.58662 A46 1.55984 -0.00136 0.00000 -0.01402 -0.01595 1.54389 A47 1.54540 0.00062 0.00000 -0.00067 0.00048 1.54588 A48 1.79232 0.00081 0.00000 0.00752 0.00806 1.80038 A49 3.89261 -0.00048 0.00000 -0.01150 -0.01194 3.88066 A50 4.10333 -0.00057 0.00000 0.01490 0.01538 4.11871 D1 -1.09330 -0.00053 0.00000 -0.04356 -0.04341 -1.13671 D2 3.02036 -0.00025 0.00000 -0.03806 -0.03804 2.98232 D3 0.93523 -0.00008 0.00000 -0.04030 -0.04063 0.89459 D4 1.02643 -0.00050 0.00000 -0.05464 -0.05450 0.97192 D5 -1.14310 -0.00022 0.00000 -0.04914 -0.04914 -1.19224 D6 3.05495 -0.00005 0.00000 -0.05138 -0.05173 3.00322 D7 3.10195 -0.00057 0.00000 -0.05454 -0.05427 3.04768 D8 0.93242 -0.00029 0.00000 -0.04905 -0.04890 0.88352 D9 -1.15271 -0.00012 0.00000 -0.05129 -0.05150 -1.20421 D10 0.15424 0.00110 0.00000 0.07081 0.07096 0.22520 D11 2.18747 0.00063 0.00000 0.08993 0.09007 2.27754 D12 -1.96482 0.00142 0.00000 0.09033 0.09049 -1.87433 D13 0.06841 0.00095 0.00000 0.10946 0.10960 0.17801 D14 2.23260 0.00101 0.00000 0.08380 0.08375 2.31635 D15 -2.01736 0.00054 0.00000 0.10293 0.10287 -1.91449 D16 1.05474 -0.00032 0.00000 -0.01482 -0.01487 1.03987 D17 -2.07090 -0.00024 0.00000 -0.01357 -0.01382 -2.08473 D18 -3.04686 -0.00031 0.00000 -0.02929 -0.02903 -3.07589 D19 0.11068 -0.00023 0.00000 -0.02804 -0.02798 0.08269 D20 -0.89249 -0.00003 0.00000 -0.03002 -0.02974 -0.92222 D21 2.26505 0.00005 0.00000 -0.02877 -0.02869 2.23636 D22 2.74817 0.00071 0.00000 0.08365 0.08522 2.83339 D23 -1.36294 0.00101 0.00000 0.04263 0.04319 -1.31975 D24 0.68655 0.00068 0.00000 0.06547 0.06574 0.75230 D25 -1.52905 0.00053 0.00000 0.08028 0.08147 -1.44758 D26 0.64302 0.00083 0.00000 0.03925 0.03944 0.68246 D27 2.69252 0.00049 0.00000 0.06209 0.06199 2.75451 D28 0.63624 0.00068 0.00000 0.08549 0.08650 0.72274 D29 2.80831 0.00098 0.00000 0.04447 0.04447 2.85278 D30 -1.42538 0.00064 0.00000 0.06731 0.06702 -1.35836 D31 0.84102 -0.00106 0.00000 -0.06191 -0.06167 0.77934 D32 -1.22987 -0.00066 0.00000 -0.07732 -0.07744 -1.30731 D33 3.02087 -0.00049 0.00000 -0.07681 -0.07705 2.94382 D34 2.91576 -0.00084 0.00000 -0.05322 -0.05261 2.86315 D35 0.84488 -0.00044 0.00000 -0.06863 -0.06838 0.77650 D36 -1.18757 -0.00027 0.00000 -0.06812 -0.06799 -1.25556 D37 -1.30288 -0.00197 0.00000 -0.06326 -0.06227 -1.36515 D38 2.90942 -0.00157 0.00000 -0.07867 -0.07804 2.83138 D39 0.87698 -0.00141 0.00000 -0.07816 -0.07765 0.79932 D40 -0.97180 0.00042 0.00000 0.00437 0.00508 -0.96672 D41 2.21294 0.00010 0.00000 -0.00436 -0.00368 2.20926 D42 -3.01732 0.00000 0.00000 -0.01277 -0.01268 -3.03000 D43 0.16743 -0.00032 0.00000 -0.02151 -0.02144 0.14598 D44 1.25949 -0.00014 0.00000 -0.02302 -0.02409 1.23540 D45 -1.83895 -0.00046 0.00000 -0.03176 -0.03285 -1.87180 D46 -1.29945 0.00083 0.00000 -0.00903 -0.00950 -1.30895 D47 0.87657 0.00108 0.00000 0.03215 0.03227 0.90883 D48 -0.91613 0.00024 0.00000 0.02427 0.02389 -0.89224 D49 2.82592 0.00043 0.00000 -0.01448 -0.01421 2.81171 D50 -1.28125 0.00067 0.00000 0.02669 0.02756 -1.25369 D51 -3.07394 -0.00016 0.00000 0.01881 0.01918 -3.05476 D52 0.77592 0.00010 0.00000 -0.01742 -0.01765 0.75828 D53 2.95194 0.00034 0.00000 0.02376 0.02413 2.97606 D54 1.15925 -0.00050 0.00000 0.01588 0.01574 1.17499 D55 0.01919 0.00015 0.00000 0.01760 0.01732 0.03651 D56 3.11410 0.00050 0.00000 0.02713 0.02685 3.14095 D57 -3.13959 0.00007 0.00000 0.01623 0.01617 -3.12343 D58 -0.04469 0.00042 0.00000 0.02576 0.02570 -0.01899 D59 -0.11483 -0.00220 0.00000 -0.19614 -0.19443 -0.30926 D60 2.98195 -0.00170 0.00000 -0.18755 -0.18707 2.79489 D61 2.57096 0.00136 0.00000 0.20057 0.19960 2.77056 D62 0.39491 0.00113 0.00000 0.15927 0.15762 0.55253 D63 2.18761 0.00197 0.00000 0.16720 0.16615 2.35376 D64 -0.51986 0.00075 0.00000 0.19100 0.19142 -0.32844 D65 -2.69591 0.00052 0.00000 0.14969 0.14944 -2.54646 D66 -0.90321 0.00136 0.00000 0.15763 0.15798 -0.74523 D67 -0.30161 0.00155 0.00000 0.11401 0.11443 -0.18719 D68 2.92832 0.00009 0.00000 0.08295 0.08209 3.01041 D69 2.82782 -0.00152 0.00000 -0.05638 -0.05875 2.76906 D70 0.54565 -0.00066 0.00000 -0.01864 -0.02045 0.52520 D71 -1.36695 -0.00134 0.00000 -0.05054 -0.05153 -1.41848 D72 -0.42889 0.00039 0.00000 -0.01553 -0.01641 -0.44530 D73 -2.71106 0.00125 0.00000 0.02221 0.02190 -2.68916 D74 1.65952 0.00057 0.00000 -0.00968 -0.00919 1.65034 D75 0.37383 -0.00115 0.00000 -0.03448 -0.03559 0.33825 D76 -2.77038 -0.00030 0.00000 -0.04138 -0.04091 -2.81129 D77 1.97051 -0.00062 0.00000 -0.03741 -0.03752 1.93299 D78 2.61718 -0.00113 0.00000 -0.06567 -0.06602 2.55116 D79 -0.52704 -0.00029 0.00000 -0.07258 -0.07134 -0.59838 D80 -2.06933 -0.00060 0.00000 -0.06860 -0.06796 -2.13728 D81 -1.72312 -0.00080 0.00000 -0.04095 -0.04187 -1.76499 D82 1.41585 0.00005 0.00000 -0.04786 -0.04719 1.36865 D83 -0.12644 -0.00027 0.00000 -0.04388 -0.04381 -0.17025 Item Value Threshold Converged? Maximum Force 0.003988 0.000450 NO RMS Force 0.000867 0.000300 NO Maximum Displacement 0.328077 0.001800 NO RMS Displacement 0.055594 0.001200 NO Predicted change in Energy=-3.380545D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.781479 -0.829189 1.467433 2 6 0 -0.708494 -1.370121 0.033623 3 6 0 -0.929812 1.154249 -0.090246 4 6 0 -0.720189 0.688417 1.354649 5 1 0 -1.727020 -1.161152 1.962684 6 1 0 0.074921 -1.219507 2.072283 7 1 0 -1.548426 1.145776 1.957949 8 1 0 0.245564 1.079360 1.761982 9 6 0 -1.947445 -0.920352 -0.680841 10 6 0 -2.072897 0.413809 -0.720623 11 1 0 -1.167266 2.257262 -0.060488 12 1 0 -0.581586 -2.481208 0.001054 13 1 0 -2.644475 -1.656356 -1.089186 14 1 0 -2.888562 0.974737 -1.184953 15 6 0 1.550452 0.865841 -1.884062 16 8 0 1.786600 -0.365644 -2.470612 17 6 0 1.039700 -1.328209 -1.788045 18 6 0 0.511073 -0.674618 -0.558507 19 6 0 0.321388 1.002330 -1.000880 20 1 0 1.336594 -0.687717 0.204188 21 1 0 0.982320 1.560086 -0.217339 22 8 0 2.397445 1.720396 -2.112373 23 8 0 1.025519 -2.447825 -2.269108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534192 0.000000 3 C 2.526341 2.537079 0.000000 4 C 1.523026 2.445982 1.532535 0.000000 5 H 1.117820 2.191424 3.195488 2.191876 0.000000 6 H 1.118755 2.189191 3.364631 2.188007 1.806214 7 H 2.174696 3.276928 2.139593 1.122107 2.313835 8 H 2.187267 3.146015 2.194965 1.118676 2.991866 9 C 2.445990 1.499250 2.385026 2.870107 2.663606 10 C 2.828497 2.369154 1.500756 2.492385 3.130538 11 H 3.465481 3.657491 1.128675 2.159575 4.011496 12 H 2.217970 1.118785 3.653238 3.449342 2.627272 13 H 3.269749 2.256248 3.440560 3.895275 3.225036 14 H 3.837851 3.425783 2.251068 3.351626 3.977288 15 C 4.420808 3.712126 3.074518 3.959361 5.444995 16 O 4.724204 3.675005 3.918560 4.693364 5.712484 17 C 3.763489 2.525156 3.595010 4.128017 4.663756 18 C 2.408114 1.523708 2.374905 2.652176 3.406197 19 C 3.265479 2.785567 1.554939 2.594599 4.202302 20 H 2.470230 2.162672 2.935325 2.729041 3.564012 21 H 3.414392 3.392336 1.958853 2.475780 4.415671 22 O 5.424108 4.878878 3.934483 4.775444 6.474613 23 O 4.454992 3.077469 4.641734 5.100503 5.209612 6 7 8 9 10 6 H 0.000000 7 H 2.871044 0.000000 8 H 2.325983 1.805883 0.000000 9 C 3.429162 3.375102 3.843894 0.000000 10 C 3.883448 2.825879 3.461438 1.340636 0.000000 11 H 4.263762 2.335545 2.589390 3.330278 2.157375 12 H 2.512545 4.233111 4.057425 2.183305 3.335558 13 H 4.192951 4.282324 4.895470 1.092839 2.179019 14 H 4.920013 3.420972 4.303269 2.175131 1.093413 15 C 4.709409 4.943931 3.878397 4.107738 3.832307 16 O 4.929181 5.746211 4.730506 4.177808 4.308796 17 C 3.980547 5.181840 4.362309 3.211742 3.723208 18 C 2.721799 3.726650 2.920891 2.473795 2.808532 19 C 3.800216 3.503063 2.764976 2.991110 2.481432 20 H 2.316118 3.841968 2.596080 3.409151 3.700441 21 H 3.713742 3.362767 2.166014 3.866643 3.301756 22 O 5.616804 5.698035 4.477962 5.282131 4.860874 23 O 4.610865 6.116140 5.412860 3.700578 4.492987 11 12 13 14 15 11 H 0.000000 12 H 4.774925 0.000000 13 H 4.307758 2.474776 0.000000 14 H 2.423253 4.321147 2.644126 0.000000 15 C 3.556328 4.393403 4.958903 4.495048 0.000000 16 O 4.627490 4.024059 4.817541 5.030575 1.384327 17 C 4.550908 2.675603 3.764204 4.593313 2.254759 18 C 3.414787 2.184212 3.347075 3.830186 2.282634 19 C 2.162241 3.735542 3.984063 3.215342 1.519617 20 H 3.874568 2.633874 4.296509 4.748201 2.611525 21 H 2.265254 4.338843 4.925369 4.032696 1.892807 22 O 4.147966 5.567286 6.153887 5.418301 1.224658 23 O 5.641290 2.781642 3.935415 5.311248 3.377010 16 17 18 19 20 16 O 0.000000 17 C 1.396527 0.000000 18 C 2.319177 1.489427 0.000000 19 C 2.485621 2.562619 1.744658 0.000000 20 H 2.731445 2.113615 1.123993 2.310648 0.000000 21 H 3.071245 3.288261 2.309193 1.166987 2.314263 22 O 2.202959 3.353006 3.421840 2.461919 3.505833 23 O 2.226057 1.218672 2.516957 3.742696 3.051547 21 22 23 21 H 0.000000 22 O 2.370534 0.000000 23 O 4.502774 4.390992 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.186815 -0.355540 -1.171261 2 6 0 1.199381 -1.132112 -0.290549 3 6 0 1.188560 1.289649 0.465577 4 6 0 2.009824 1.114975 -0.816484 5 1 0 3.233878 -0.696053 -0.978308 6 1 0 1.964285 -0.534882 -2.252893 7 1 0 3.011895 1.578441 -0.616045 8 1 0 1.545428 1.676358 -1.665379 9 6 0 1.632306 -0.956369 1.134036 10 6 0 1.649989 0.327207 1.520592 11 1 0 1.344615 2.347269 0.827510 12 1 0 1.124246 -2.210316 -0.579532 13 1 0 1.908307 -1.825694 1.736030 14 1 0 1.929197 0.702920 2.508739 15 6 0 -1.843842 0.961210 0.079147 16 8 0 -2.364251 -0.321470 0.095523 17 6 0 -1.317517 -1.223260 -0.107977 18 6 0 -0.130039 -0.423203 -0.518094 19 6 0 -0.344738 1.116659 0.273461 20 1 0 -0.238602 -0.208966 -1.616128 21 1 0 -0.337801 1.874631 -0.613832 22 8 0 -2.659320 1.849441 -0.134930 23 8 0 -1.585163 -2.405346 0.019300 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3240045 0.7839001 0.6095138 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.6944245315 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\endo_am1_optfreq no eigen v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999681 -0.025253 -0.000276 0.001010 Ang= -2.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.190284266033E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9996 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 -0.001007292 0.000199342 0.000222556 2 6 0.001189156 0.000643971 0.000199571 3 6 -0.034389817 0.044920143 -0.053716829 4 6 0.001492187 -0.000008915 -0.000595890 5 1 -0.000231799 0.000123356 -0.000345631 6 1 -0.000264052 -0.000060159 0.000304151 7 1 0.000245908 0.000289910 0.000434960 8 1 0.000581327 -0.000295994 -0.000627034 9 6 -0.000301925 -0.001302401 -0.000027541 10 6 0.000344120 0.000230254 -0.000341831 11 1 -0.000466337 -0.000015199 -0.000065263 12 1 0.000348293 0.000127818 0.000381424 13 1 0.000070589 -0.000014312 -0.000179878 14 1 -0.000130976 0.000031149 0.000220412 15 6 -0.032617032 0.047817210 -0.055246500 16 8 -0.001198486 -0.000362598 -0.000779011 17 6 0.000877987 0.000217770 0.000422977 18 6 -0.002424862 -0.003163812 -0.000653095 19 6 0.068792236 -0.090481659 0.109623904 20 1 0.000568377 0.000238977 -0.000693415 21 1 -0.000852129 0.001325734 -0.000340539 22 8 -0.000066310 -0.001134283 0.001549478 23 8 -0.000559162 0.000673699 0.000253025 ------------------------------------------------------------------- Cartesian Forces: Max 0.109623904 RMS 0.023300939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001585578 RMS 0.000443922 Search for a saddle point. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02377 0.00501 0.00586 0.01107 0.01422 Eigenvalues --- 0.01927 0.02254 0.02322 0.02599 0.02690 Eigenvalues --- 0.03298 0.03469 0.03564 0.04220 0.04277 Eigenvalues --- 0.04410 0.04511 0.04654 0.04711 0.05240 Eigenvalues --- 0.05972 0.06166 0.06455 0.06856 0.07795 Eigenvalues --- 0.08607 0.09145 0.09252 0.10212 0.10598 Eigenvalues --- 0.10817 0.11879 0.13727 0.14261 0.16912 Eigenvalues --- 0.18015 0.19969 0.21659 0.25667 0.26348 Eigenvalues --- 0.28056 0.28804 0.30018 0.30824 0.31087 Eigenvalues --- 0.31680 0.32385 0.33111 0.33739 0.34235 Eigenvalues --- 0.35954 0.36336 0.36912 0.37580 0.38837 Eigenvalues --- 0.39417 0.41656 0.42326 0.52474 0.58228 Eigenvalues --- 0.71303 1.18300 1.19265 Eigenvectors required to have negative eigenvalues: D46 D61 D49 D52 D64 1 0.38227 -0.34122 0.33405 0.32310 -0.28262 A43 D60 D72 D76 D74 1 0.21488 -0.16324 -0.15286 0.14965 -0.14642 RFO step: Lambda0=1.533207041D-05 Lambda=-1.50219477D-03. Linear search not attempted -- option 19 set. New curvilinear step failed, DQL= 6.91D+00 SP=-1.76D-01. ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.92D+00 SP=-1.82D-01. ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.93D+00 SP=-1.88D-01. ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.93D+00 SP=-1.95D-01. ITry= 4 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00220149 RMS(Int)= 0.01895520 New curvilinear step failed, DQL= 6.95D+00 SP=-2.05D-01. ITry= 5 IFail=1 DXMaxC= 1.24D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00183457 RMS(Int)= 0.01579816 Iteration 2 RMS(Cart)= 0.00015394 RMS(Int)= 0.01565086 Iteration 3 RMS(Cart)= 0.00015083 RMS(Int)= 0.01550653 Iteration 4 RMS(Cart)= 0.00014782 RMS(Int)= 0.01536508 Iteration 5 RMS(Cart)= 0.00014491 RMS(Int)= 0.01522643 Iteration 6 RMS(Cart)= 0.00014209 RMS(Int)= 0.01509047 Iteration 7 RMS(Cart)= 0.00013936 RMS(Int)= 0.01495713 Iteration 8 RMS(Cart)= 0.00013672 RMS(Int)= 0.01482633 Iteration 9 RMS(Cart)= 0.00013415 RMS(Int)= 0.01469799 Iteration 10 RMS(Cart)= 0.00013166 RMS(Int)= 0.01457203 Iteration 11 RMS(Cart)= 0.00012924 RMS(Int)= 0.01444840 Iteration 12 RMS(Cart)= 0.00012689 RMS(Int)= 0.01432701 Iteration 13 RMS(Cart)= 0.00012461 RMS(Int)= 0.01420780 Iteration 14 RMS(Cart)= 0.00012240 RMS(Int)= 0.01409072 Iteration 15 RMS(Cart)= 0.00012024 RMS(Int)= 0.01397570 Iteration 16 RMS(Cart)= 0.00011815 RMS(Int)= 0.01386269 Iteration 17 RMS(Cart)= 0.00011612 RMS(Int)= 0.01375162 Iteration 18 RMS(Cart)= 0.00011414 RMS(Int)= 0.01364246 Iteration 19 RMS(Cart)= 0.00011221 RMS(Int)= 0.01353514 Iteration 20 RMS(Cart)= 0.00011033 RMS(Int)= 0.01342961 Iteration 21 RMS(Cart)= 0.00010851 RMS(Int)= 0.01332583 Iteration 22 RMS(Cart)= 0.00010673 RMS(Int)= 0.01322376 Iteration 23 RMS(Cart)= 0.00010499 RMS(Int)= 0.01312335 Iteration 24 RMS(Cart)= 0.00010331 RMS(Int)= 0.01302456 Iteration 25 RMS(Cart)= 0.00010166 RMS(Int)= 0.01292734 Iteration 26 RMS(Cart)= 0.00010005 RMS(Int)= 0.01283166 Iteration 27 RMS(Cart)= 0.00009849 RMS(Int)= 0.01273748 Iteration 28 RMS(Cart)= 0.00009696 RMS(Int)= 0.01264476 Iteration 29 RMS(Cart)= 0.00009547 RMS(Int)= 0.01255346 Iteration 30 RMS(Cart)= 0.00009402 RMS(Int)= 0.01246356 Iteration 31 RMS(Cart)= 0.00009260 RMS(Int)= 0.01237502 Iteration 32 RMS(Cart)= 0.00009121 RMS(Int)= 0.01228781 Iteration 33 RMS(Cart)= 0.00008986 RMS(Int)= 0.01220189 Iteration 34 RMS(Cart)= 0.00008854 RMS(Int)= 0.01211724 Iteration 35 RMS(Cart)= 0.00008724 RMS(Int)= 0.01203383 Iteration 36 RMS(Cart)= 0.00008598 RMS(Int)= 0.01195162 Iteration 37 RMS(Cart)= 0.00008475 RMS(Int)= 0.01187060 Iteration 38 RMS(Cart)= 0.00008354 RMS(Int)= 0.01179073 Iteration 39 RMS(Cart)= 0.00008236 RMS(Int)= 0.01171199 Iteration 40 RMS(Cart)= 0.00008121 RMS(Int)= 0.01163435 Iteration 41 RMS(Cart)= 0.00008008 RMS(Int)= 0.01155780 Iteration 42 RMS(Cart)= 0.00007897 RMS(Int)= 0.01148230 Iteration 43 RMS(Cart)= 0.00007789 RMS(Int)= 0.01140783 Iteration 44 RMS(Cart)= 0.00007684 RMS(Int)= 0.01133438 Iteration 45 RMS(Cart)= 0.00007580 RMS(Int)= 0.01126192 Iteration 46 RMS(Cart)= 0.00007479 RMS(Int)= 0.01119043 Iteration 47 RMS(Cart)= 0.00007379 RMS(Int)= 0.01111989 Iteration 48 RMS(Cart)= 0.00007282 RMS(Int)= 0.01105028 Iteration 49 RMS(Cart)= 0.00007187 RMS(Int)= 0.01098158 Iteration 50 RMS(Cart)= 0.00007094 RMS(Int)= 0.01091378 Iteration 51 RMS(Cart)= 0.00007002 RMS(Int)= 0.01084685 Iteration 52 RMS(Cart)= 0.00006913 RMS(Int)= 0.01078077 Iteration 53 RMS(Cart)= 0.00006825 RMS(Int)= 0.01071554 Iteration 54 RMS(Cart)= 0.00006739 RMS(Int)= 0.01065113 Iteration 55 RMS(Cart)= 0.00006654 RMS(Int)= 0.01058753 Iteration 56 RMS(Cart)= 0.00006572 RMS(Int)= 0.01052472 Iteration 57 RMS(Cart)= 0.00006490 RMS(Int)= 0.01046269 Iteration 58 RMS(Cart)= 0.00006411 RMS(Int)= 0.01040142 Iteration 59 RMS(Cart)= 0.00006333 RMS(Int)= 0.01034090 Iteration 60 RMS(Cart)= 0.00006256 RMS(Int)= 0.01028111 Iteration 61 RMS(Cart)= 0.00006181 RMS(Int)= 0.01022204 Iteration 62 RMS(Cart)= 0.00006107 RMS(Int)= 0.01016368 Iteration 63 RMS(Cart)= 0.00006034 RMS(Int)= 0.01010601 Iteration 64 RMS(Cart)= 0.00005963 RMS(Int)= 0.01004902 Iteration 65 RMS(Cart)= 0.00005894 RMS(Int)= 0.00999270 Iteration 66 RMS(Cart)= 0.00005825 RMS(Int)= 0.00993704 Iteration 67 RMS(Cart)= 0.00005758 RMS(Int)= 0.00988202 Iteration 68 RMS(Cart)= 0.00005691 RMS(Int)= 0.00982763 Iteration 69 RMS(Cart)= 0.00005626 RMS(Int)= 0.00977386 Iteration 70 RMS(Cart)= 0.00005563 RMS(Int)= 0.00972071 Iteration 71 RMS(Cart)= 0.00005500 RMS(Int)= 0.00966815 Iteration 72 RMS(Cart)= 0.00005438 RMS(Int)= 0.00961619 Iteration 73 RMS(Cart)= 0.00005378 RMS(Int)= 0.00956480 Iteration 74 RMS(Cart)= 0.00005318 RMS(Int)= 0.00951399 Iteration 75 RMS(Cart)= 0.00005260 RMS(Int)= 0.00946373 Iteration 76 RMS(Cart)= 0.00005202 RMS(Int)= 0.00941402 Iteration 77 RMS(Cart)= 0.00005146 RMS(Int)= 0.00936486 Iteration 78 RMS(Cart)= 0.00005090 RMS(Int)= 0.00931622 Iteration 79 RMS(Cart)= 0.00005035 RMS(Int)= 0.00926811 Iteration 80 RMS(Cart)= 0.00004982 RMS(Int)= 0.00922051 Iteration 81 RMS(Cart)= 0.00004929 RMS(Int)= 0.00917342 Iteration 82 RMS(Cart)= 0.00004877 RMS(Int)= 0.00912683 Iteration 83 RMS(Cart)= 0.00004825 RMS(Int)= 0.00908073 Iteration 84 RMS(Cart)= 0.00004775 RMS(Int)= 0.00903511 Iteration 85 RMS(Cart)= 0.00004725 RMS(Int)= 0.00898996 Iteration 86 RMS(Cart)= 0.00004677 RMS(Int)= 0.00894528 Iteration 87 RMS(Cart)= 0.00004629 RMS(Int)= 0.00890106 Iteration 88 RMS(Cart)= 0.00004581 RMS(Int)= 0.00885728 Iteration 89 RMS(Cart)= 0.00004535 RMS(Int)= 0.00881396 Iteration 90 RMS(Cart)= 0.00004489 RMS(Int)= 0.00877107 Iteration 91 RMS(Cart)= 0.00004444 RMS(Int)= 0.00872861 Iteration 92 RMS(Cart)= 0.00004400 RMS(Int)= 0.00868658 Iteration 93 RMS(Cart)= 0.00004356 RMS(Int)= 0.00864497 Iteration 94 RMS(Cart)= 0.00004313 RMS(Int)= 0.00860376 Iteration 95 RMS(Cart)= 0.00004271 RMS(Int)= 0.00856296 Iteration 96 RMS(Cart)= 0.00004229 RMS(Int)= 0.00852257 Iteration 97 RMS(Cart)= 0.00004188 RMS(Int)= 0.00848256 Iteration 98 RMS(Cart)= 0.00004147 RMS(Int)= 0.00844294 Iteration 99 RMS(Cart)= 0.00004107 RMS(Int)= 0.00840370 Iteration100 RMS(Cart)= 0.00000269 RMS(Int)= 0.00840113 New curvilinear step not converged. ITry= 6 IFail=1 DXMaxC= 5.38D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00692928 RMS(Int)= 0.00724327 Iteration 2 RMS(Cart)= 0.00707508 RMS(Int)= 0.00109637 Iteration 3 RMS(Cart)= 0.00051962 RMS(Int)= 0.00016513 Iteration 4 RMS(Cart)= 0.00017348 RMS(Int)= 0.00004225 Iteration 5 RMS(Cart)= 0.00000072 RMS(Int)= 0.00004203 ITry= 7 IFail=0 DXMaxC= 8.25D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89920 -0.00014 0.00000 -0.00203 -0.00078 2.89842 R2 2.87810 0.00000 0.00000 -0.00209 -0.00080 2.87730 R3 2.11237 0.00001 0.00000 0.00043 0.00017 2.11255 R4 2.11414 -0.00002 0.00000 -0.00076 -0.00030 2.11384 R5 2.83317 0.00011 0.00000 0.00021 0.00008 2.83326 R6 2.11420 -0.00010 0.00000 0.00013 0.00005 2.11425 R7 2.87939 -0.00113 0.00000 -0.00922 -0.00370 2.87569 R8 2.89607 -0.00023 0.00000 -0.00315 -0.00127 2.89480 R9 2.83602 0.00011 0.00000 -0.00240 -0.00097 2.83505 R10 2.13289 0.00008 0.00000 0.00060 0.00024 2.13313 R11 2.93841 -0.00019 0.00000 -0.00080 -0.00033 2.93808 R12 2.12047 0.00017 0.00000 -0.00076 -0.00030 2.12017 R13 2.11399 0.00017 0.00000 0.00213 0.00085 2.11484 R14 2.53344 0.00069 0.00000 -0.00028 -0.00012 2.53331 R15 2.06517 0.00003 0.00000 -0.00029 -0.00011 2.06505 R16 2.06625 0.00002 0.00000 0.00063 0.00025 2.06650 R17 2.61600 0.00024 0.00000 0.00471 0.00187 2.61787 R18 2.87166 0.00051 0.00000 0.00067 0.00023 2.87189 R19 2.31427 -0.00113 0.00000 -0.00300 -0.00120 2.31307 R20 2.63905 -0.00048 0.00000 -0.00035 -0.00010 2.63896 R21 2.81461 -0.00083 0.00000 0.00271 0.00113 2.81574 R22 2.30296 -0.00071 0.00000 -0.00027 -0.00011 2.30285 R23 3.29693 0.00159 0.00000 0.01513 0.00600 3.30293 R24 2.12404 -0.00006 0.00000 -0.00116 -0.00046 2.12357 R25 2.20529 -0.00008 0.00000 -0.00279 -0.00112 2.20417 A1 1.85481 -0.00016 0.00000 -0.00062 -0.00031 1.85450 A2 1.92793 0.00007 0.00000 -0.00615 -0.00245 1.92549 A3 1.92393 0.00003 0.00000 0.00377 0.00153 1.92546 A4 1.94203 0.00007 0.00000 0.00080 0.00034 1.94237 A5 1.93572 0.00000 0.00000 -0.00068 -0.00026 1.93546 A6 1.88008 -0.00001 0.00000 0.00279 0.00111 1.88119 A7 1.87578 0.00018 0.00000 -0.00513 -0.00204 1.87374 A8 1.96358 0.00008 0.00000 -0.00329 -0.00129 1.96229 A9 1.81349 -0.00030 0.00000 0.01322 0.00525 1.81874 A10 1.95821 -0.00017 0.00000 0.00321 0.00127 1.95948 A11 1.91697 0.00017 0.00000 -0.00611 -0.00245 1.91452 A12 1.92966 0.00004 0.00000 -0.00151 -0.00058 1.92908 A13 1.92862 0.00012 0.00000 0.01164 0.00467 1.93328 A14 1.87650 0.00027 0.00000 0.00455 0.00185 1.87836 A15 1.99587 -0.00096 0.00000 -0.02897 -0.01166 1.98421 A16 1.91027 -0.00015 0.00000 -0.00770 -0.00311 1.90717 A17 1.89515 0.00084 0.00000 0.01469 0.00591 1.90106 A18 1.85481 -0.00012 0.00000 0.00553 0.00223 1.85704 A19 1.94679 0.00035 0.00000 -0.00248 -0.00107 1.94572 A20 1.91412 -0.00039 0.00000 0.00466 0.00189 1.91601 A21 1.85673 -0.00008 0.00000 0.00929 0.00373 1.86046 A22 1.93388 -0.00064 0.00000 -0.00217 -0.00083 1.93305 A23 1.87444 0.00038 0.00000 -0.00183 -0.00075 1.87369 A24 1.97145 -0.00012 0.00000 -0.00450 -0.00181 1.96964 A25 2.09798 0.00007 0.00000 0.00311 0.00125 2.09923 A26 2.21361 0.00006 0.00000 0.00144 0.00058 2.21419 A27 1.99024 0.00002 0.00000 0.00600 0.00238 1.99263 A28 2.08686 -0.00004 0.00000 -0.00335 -0.00133 2.08553 A29 2.20550 0.00002 0.00000 -0.00254 -0.00101 2.20449 A30 2.05344 0.00002 0.00000 -0.01364 -0.00569 2.04776 A31 2.00841 0.00022 0.00000 0.00745 0.00308 2.01149 A32 2.22063 -0.00025 0.00000 0.00546 0.00228 2.22291 A33 1.89107 0.00011 0.00000 -0.00617 -0.00271 1.88836 A34 1.86590 0.00041 0.00000 0.00672 0.00258 1.86848 A35 2.03367 0.00011 0.00000 -0.00051 -0.00017 2.03350 A36 2.38167 -0.00050 0.00000 -0.00496 -0.00195 2.37972 A37 1.98731 -0.00029 0.00000 -0.00548 -0.00211 1.98521 A38 2.03785 0.00047 0.00000 0.00633 0.00249 2.04034 A39 1.89530 0.00013 0.00000 0.00784 0.00313 1.89843 A40 1.82457 0.00006 0.00000 -0.00983 -0.00398 1.82060 A41 1.86959 0.00012 0.00000 0.00640 0.00255 1.87215 A42 1.83704 -0.00053 0.00000 -0.00537 -0.00215 1.83489 A43 3.13164 0.00147 0.00000 0.02184 0.00885 3.14049 A44 1.60370 -0.00045 0.00000 -0.00130 -0.00057 1.60314 A45 1.58662 0.00059 0.00000 0.00517 0.00210 1.58871 A46 1.54389 -0.00043 0.00000 -0.01155 -0.00476 1.53913 A47 1.54588 0.00075 0.00000 0.01486 0.00600 1.55188 A48 1.80038 0.00090 0.00000 0.02587 0.01034 1.81073 A49 3.88066 -0.00029 0.00000 -0.00464 -0.00190 3.87876 A50 4.11871 -0.00025 0.00000 0.01203 0.00483 4.12354 D1 -1.13671 -0.00021 0.00000 -0.02764 -0.01105 -1.14776 D2 2.98232 -0.00018 0.00000 -0.02589 -0.01036 2.97196 D3 0.89459 -0.00008 0.00000 -0.03052 -0.01223 0.88236 D4 0.97192 -0.00018 0.00000 -0.03051 -0.01220 0.95972 D5 -1.19224 -0.00015 0.00000 -0.02876 -0.01151 -1.20375 D6 3.00322 -0.00005 0.00000 -0.03340 -0.01338 2.98984 D7 3.04768 -0.00013 0.00000 -0.02854 -0.01140 3.03628 D8 0.88352 -0.00010 0.00000 -0.02679 -0.01071 0.87281 D9 -1.20421 -0.00001 0.00000 -0.03142 -0.01258 -1.21679 D10 0.22520 0.00044 0.00000 0.04283 0.01713 0.24233 D11 2.27754 0.00030 0.00000 0.05575 0.02229 2.29984 D12 -1.87433 0.00041 0.00000 0.05022 0.02009 -1.85424 D13 0.17801 0.00028 0.00000 0.06314 0.02526 0.20327 D14 2.31635 0.00038 0.00000 0.04662 0.01864 2.33499 D15 -1.91449 0.00024 0.00000 0.05954 0.02380 -1.89069 D16 1.03987 -0.00011 0.00000 -0.00124 -0.00051 1.03937 D17 -2.08473 -0.00011 0.00000 -0.00426 -0.00172 -2.08645 D18 -3.07589 0.00001 0.00000 -0.00692 -0.00275 -3.07864 D19 0.08269 0.00001 0.00000 -0.00993 -0.00397 0.07873 D20 -0.92222 0.00006 0.00000 -0.01105 -0.00439 -0.92661 D21 2.23636 0.00007 0.00000 -0.01406 -0.00560 2.23076 D22 2.83339 0.00021 0.00000 0.05054 0.02028 2.85367 D23 -1.31975 0.00044 0.00000 0.03733 0.01496 -1.30479 D24 0.75230 0.00016 0.00000 0.04048 0.01621 0.76850 D25 -1.44758 0.00034 0.00000 0.04872 0.01953 -1.42806 D26 0.68246 0.00057 0.00000 0.03550 0.01421 0.69667 D27 2.75451 0.00029 0.00000 0.03865 0.01545 2.76996 D28 0.72274 0.00027 0.00000 0.04748 0.01903 0.74177 D29 2.85278 0.00050 0.00000 0.03426 0.01372 2.86650 D30 -1.35836 0.00022 0.00000 0.03742 0.01496 -1.34340 D31 0.77934 -0.00055 0.00000 -0.04080 -0.01632 0.76303 D32 -1.30731 -0.00022 0.00000 -0.05082 -0.02033 -1.32764 D33 2.94382 -0.00030 0.00000 -0.05283 -0.02114 2.92267 D34 2.86315 -0.00050 0.00000 -0.04069 -0.01627 2.84688 D35 0.77650 -0.00018 0.00000 -0.05072 -0.02029 0.75622 D36 -1.25556 -0.00025 0.00000 -0.05272 -0.02109 -1.27665 D37 -1.36515 -0.00105 0.00000 -0.04794 -0.01914 -1.38429 D38 2.83138 -0.00072 0.00000 -0.05797 -0.02316 2.80823 D39 0.79932 -0.00080 0.00000 -0.05997 -0.02397 0.77536 D40 -0.96672 0.00040 0.00000 0.01345 0.00540 -0.96133 D41 2.20926 0.00028 0.00000 0.01014 0.00408 2.21334 D42 -3.03000 0.00010 0.00000 0.00560 0.00223 -3.02777 D43 0.14598 -0.00002 0.00000 0.00229 0.00091 0.14689 D44 1.23540 -0.00014 0.00000 -0.00493 -0.00201 1.23339 D45 -1.87180 -0.00026 0.00000 -0.00824 -0.00333 -1.87513 D46 -1.30895 -0.00002 0.00000 -0.00608 -0.00248 -1.31143 D47 0.90883 0.00086 0.00000 0.03400 0.01355 0.92238 D48 -0.89224 -0.00005 0.00000 0.00795 0.00313 -0.88911 D49 2.81171 -0.00015 0.00000 -0.01208 -0.00483 2.80688 D50 -1.25369 0.00074 0.00000 0.02801 0.01120 -1.24248 D51 -3.05476 -0.00018 0.00000 0.00196 0.00079 -3.05398 D52 0.75828 -0.00033 0.00000 -0.01344 -0.00539 0.75288 D53 2.97606 0.00055 0.00000 0.02665 0.01064 2.98670 D54 1.17499 -0.00036 0.00000 0.00060 0.00022 1.17521 D55 0.03651 0.00008 0.00000 0.00196 0.00078 0.03729 D56 3.14095 0.00021 0.00000 0.00553 0.00220 -3.14003 D57 -3.12343 0.00008 0.00000 0.00523 0.00210 -3.12133 D58 -0.01899 0.00021 0.00000 0.00880 0.00352 -0.01547 D59 -0.30926 -0.00036 0.00000 -0.10060 -0.04020 -0.34947 D60 2.79489 -0.00064 0.00000 -0.11985 -0.04794 2.74695 D61 2.77056 0.00072 0.00000 0.11855 0.04736 2.81792 D62 0.55253 -0.00013 0.00000 0.07895 0.03154 0.58408 D63 2.35376 0.00076 0.00000 0.10471 0.04183 2.39559 D64 -0.32844 0.00103 0.00000 0.14047 0.05618 -0.27225 D65 -2.54646 0.00018 0.00000 0.10087 0.04036 -2.50610 D66 -0.74523 0.00107 0.00000 0.12663 0.05065 -0.69459 D67 -0.18719 0.00031 0.00000 0.06148 0.02461 -0.16258 D68 3.01041 0.00010 0.00000 0.04378 0.01749 3.02790 D69 2.76906 0.00011 0.00000 -0.01763 -0.00711 2.76196 D70 0.52520 -0.00035 0.00000 -0.01445 -0.00582 0.51938 D71 -1.41848 0.00017 0.00000 -0.00674 -0.00271 -1.42119 D72 -0.44530 0.00042 0.00000 0.00575 0.00227 -0.44303 D73 -2.68916 -0.00004 0.00000 0.00892 0.00356 -2.68561 D74 1.65034 0.00048 0.00000 0.01663 0.00667 1.65701 D75 0.33825 -0.00090 0.00000 -0.03962 -0.01588 0.32236 D76 -2.81129 0.00028 0.00000 -0.02194 -0.00881 -2.82010 D77 1.93299 -0.00036 0.00000 -0.03361 -0.01346 1.91953 D78 2.55116 -0.00090 0.00000 -0.05051 -0.02020 2.53096 D79 -0.59838 0.00028 0.00000 -0.03284 -0.01312 -0.61150 D80 -2.13728 -0.00036 0.00000 -0.04451 -0.01778 -2.15506 D81 -1.76499 -0.00095 0.00000 -0.04951 -0.01981 -1.78481 D82 1.36865 0.00023 0.00000 -0.03184 -0.01274 1.35592 D83 -0.17025 -0.00041 0.00000 -0.04351 -0.01739 -0.18764 Item Value Threshold Converged? Maximum Force 0.001586 0.000450 NO RMS Force 0.000444 0.000300 NO Maximum Displacement 0.082510 0.001800 NO RMS Displacement 0.014694 0.001200 NO Predicted change in Energy=-4.991148D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.784191 -0.823994 1.469267 2 6 0 -0.702074 -1.371035 0.038714 3 6 0 -0.935376 1.152340 -0.094206 4 6 0 -0.715299 0.692391 1.350309 5 1 0 -1.736477 -1.150138 1.955588 6 1 0 0.064683 -1.214900 2.083969 7 1 0 -1.531334 1.158753 1.962972 8 1 0 0.259142 1.076304 1.744668 9 6 0 -1.941693 -0.930541 -0.680449 10 6 0 -2.072394 0.402942 -0.723751 11 1 0 -1.183708 2.253181 -0.068246 12 1 0 -0.569175 -2.481636 0.013330 13 1 0 -2.633735 -1.670720 -1.089570 14 1 0 -2.890675 0.958551 -1.190184 15 6 0 1.555412 0.867260 -1.873887 16 8 0 1.761327 -0.356576 -2.489454 17 6 0 1.025289 -1.321505 -1.798581 18 6 0 0.512065 -0.674527 -0.558340 19 6 0 0.323862 1.007500 -0.994557 20 1 0 1.345258 -0.690601 0.195542 21 1 0 0.975978 1.572106 -0.209416 22 8 0 2.428131 1.703106 -2.068710 23 8 0 0.998908 -2.437899 -2.286426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533780 0.000000 3 C 2.524520 2.537621 0.000000 4 C 1.522603 2.445033 1.531865 0.000000 5 H 1.117911 2.189336 3.185093 2.191821 0.000000 6 H 1.118595 2.189832 3.368737 2.187325 1.806891 7 H 2.175604 3.284855 2.141772 1.121946 2.317998 8 H 2.185297 3.134276 2.194108 1.119126 2.997337 9 C 2.443858 1.499295 2.386367 2.874357 2.653116 10 C 2.823856 2.367725 1.500245 2.495438 3.115084 11 H 3.463029 3.657644 1.128802 2.160503 3.998004 12 H 2.216701 1.118812 3.653964 3.447219 2.628278 13 H 3.268853 2.257022 3.441633 3.900987 3.216995 14 H 3.832416 3.424490 2.249870 3.355175 3.959118 15 C 4.417099 3.710020 3.074502 3.947423 5.437950 16 O 4.729653 3.672751 3.909763 4.688047 5.711635 17 C 3.768364 2.522278 3.587341 4.123219 4.663743 18 C 2.411185 1.521752 2.376542 2.649119 3.406168 19 C 3.263830 2.788839 1.554764 2.584095 4.195683 20 H 2.484899 2.163135 2.946469 2.737161 3.578551 21 H 3.414304 3.396985 1.960294 2.463141 4.410813 22 O 5.405787 4.867213 3.938933 4.753146 6.456000 23 O 4.459749 3.072102 4.630022 5.095397 5.209160 6 7 8 9 10 6 H 0.000000 7 H 2.862890 0.000000 8 H 2.324340 1.805619 0.000000 9 C 3.427596 3.394292 3.840872 0.000000 10 C 3.881727 2.842970 3.461585 1.340572 0.000000 11 H 4.268267 2.333337 2.598752 3.329478 2.154724 12 H 2.508773 4.240199 4.042596 2.184269 3.335228 13 H 4.190535 4.305719 4.893647 1.092779 2.179219 14 H 4.917124 3.439517 4.306804 2.174641 1.093547 15 C 4.714053 4.932996 3.849409 4.109274 3.833977 16 O 4.952931 5.741248 4.715664 4.161045 4.288588 17 C 4.001041 5.180472 4.346387 3.194692 3.704675 18 C 2.733854 3.727387 2.904002 2.470098 2.804947 19 C 3.805728 3.494511 2.740853 2.997901 2.486135 20 H 2.341137 3.849507 2.588704 3.410129 3.704224 21 H 3.722564 3.343164 2.139654 3.872715 3.305156 22 O 5.598696 5.676984 4.431619 5.287602 4.873814 23 O 4.633450 6.115179 5.398759 3.674021 4.466008 11 12 13 14 15 11 H 0.000000 12 H 4.775228 0.000000 13 H 4.306121 2.477172 0.000000 14 H 2.418377 4.321191 2.643710 0.000000 15 C 3.561446 4.392103 4.960388 4.499274 0.000000 16 O 4.620207 4.026295 4.796167 5.005874 1.385315 17 C 4.544460 2.677917 3.743408 4.572043 2.253308 18 C 3.418672 2.182093 3.342254 3.826853 2.279549 19 C 2.163918 3.739977 3.991149 3.220855 1.519738 20 H 3.889873 2.627939 4.294710 4.752164 2.598775 21 H 2.268929 4.343955 4.931594 4.036008 1.898160 22 O 4.165312 5.552549 6.161486 5.442046 1.224024 23 O 5.629421 2.783824 3.900913 5.278871 3.376976 16 17 18 19 20 16 O 0.000000 17 C 1.396476 0.000000 18 C 2.321841 1.490026 0.000000 19 C 2.482282 2.561781 1.747834 0.000000 20 H 2.737497 2.115880 1.123747 2.311522 0.000000 21 H 3.087905 3.301645 2.320415 1.166397 2.328132 22 O 2.205435 3.345028 3.406709 2.462848 3.468326 23 O 2.225850 1.218616 2.516501 3.741042 3.055025 21 22 23 21 H 0.000000 22 O 2.362812 0.000000 23 O 4.516042 4.386115 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.188550 -0.323411 -1.177628 2 6 0 1.198337 -1.123202 -0.321887 3 6 0 1.186641 1.278865 0.496317 4 6 0 1.999454 1.138008 -0.794460 5 1 0 3.235140 -0.662788 -0.979642 6 1 0 1.978121 -0.481208 -2.264860 7 1 0 2.997567 1.611183 -0.597895 8 1 0 1.518966 1.707039 -1.629792 9 6 0 1.629213 -0.985055 1.107500 10 6 0 1.646456 0.288640 1.525277 11 1 0 1.346709 2.325179 0.888490 12 1 0 1.125214 -2.192987 -0.641190 13 1 0 1.902831 -1.869291 1.688384 14 1 0 1.926142 0.639235 2.522625 15 6 0 -1.843936 0.960243 0.088095 16 8 0 -2.359148 -0.325265 0.121624 17 6 0 -1.313456 -1.220413 -0.113715 18 6 0 -0.131626 -0.412827 -0.527549 19 6 0 -0.345875 1.116967 0.290223 20 1 0 -0.252414 -0.180688 -1.620403 21 1 0 -0.333170 1.898317 -0.575694 22 8 0 -2.657246 1.842571 -0.153268 23 8 0 -1.574564 -2.404916 0.003761 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3245109 0.7861857 0.6113057 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.8844364006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\endo_am1_optfreq no eigen v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.007054 -0.000023 -0.000773 Ang= -0.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.195140248536E-01 A.U. after 12 cycles NFock= 11 Conv=0.91D-08 -V/T= 0.9996 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 -0.000705853 0.000121026 0.000271644 2 6 0.000415979 0.000059450 0.000412227 3 6 -0.033404466 0.044654265 -0.053703173 4 6 0.001089249 0.000171710 0.000337661 5 1 -0.000157276 0.000148102 -0.000155874 6 1 -0.000207341 -0.000092304 0.000243486 7 1 0.000144606 0.000179794 0.000340435 8 1 0.000366703 -0.000192443 -0.000490829 9 6 -0.000411129 -0.001204192 -0.000109160 10 6 0.000194069 0.000372556 -0.000520794 11 1 -0.000220867 -0.000037006 -0.000035583 12 1 0.000253908 0.000043836 0.000269634 13 1 0.000043142 -0.000031095 -0.000104533 14 1 -0.000100048 0.000019376 0.000162873 15 6 -0.032895895 0.046555003 -0.054482647 16 8 -0.000452439 -0.000483211 -0.000245630 17 6 0.000231886 0.000614086 -0.000223632 18 6 -0.000284370 -0.002549509 -0.000521518 19 6 0.067037022 -0.088932723 0.108391001 20 1 0.000359202 0.000085239 -0.000470694 21 1 -0.000851924 0.000835443 -0.000655628 22 8 -0.000074123 -0.000694658 0.001076535 23 8 -0.000370036 0.000357253 0.000214199 ------------------------------------------------------------------- Cartesian Forces: Max 0.108391001 RMS 0.022962069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001448991 RMS 0.000305488 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02366 0.00484 0.00592 0.01108 0.01422 Eigenvalues --- 0.01927 0.02250 0.02316 0.02608 0.02691 Eigenvalues --- 0.03298 0.03463 0.03569 0.04220 0.04287 Eigenvalues --- 0.04416 0.04510 0.04655 0.04703 0.05241 Eigenvalues --- 0.06011 0.06198 0.06459 0.06855 0.07817 Eigenvalues --- 0.08613 0.09146 0.09272 0.10213 0.10600 Eigenvalues --- 0.10819 0.11906 0.13722 0.14267 0.16915 Eigenvalues --- 0.18018 0.19984 0.21674 0.25668 0.26340 Eigenvalues --- 0.28047 0.28673 0.30012 0.30821 0.31090 Eigenvalues --- 0.31680 0.32377 0.33111 0.33741 0.34224 Eigenvalues --- 0.35955 0.36334 0.36863 0.37564 0.38846 Eigenvalues --- 0.39420 0.41646 0.42318 0.52498 0.58223 Eigenvalues --- 0.71308 1.18294 1.19263 Eigenvectors required to have negative eigenvalues: D46 D49 D61 D52 D64 1 -0.38143 -0.33270 0.32309 -0.32177 0.26114 A43 D60 D68 D72 D66 1 -0.21748 0.18411 -0.15355 0.15332 -0.15033 RFO step: Lambda0=3.216246262D-05 Lambda=-7.26495121D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03057405 RMS(Int)= 0.00283822 Iteration 2 RMS(Cart)= 0.00070525 RMS(Int)= 0.00020862 Iteration 3 RMS(Cart)= 0.00010758 RMS(Int)= 0.00018452 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00018452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89842 0.00032 0.00000 0.00050 0.00061 2.89903 R2 2.87730 0.00027 0.00000 -0.00041 -0.00027 2.87703 R3 2.11255 0.00002 0.00000 0.00069 0.00069 2.11323 R4 2.11384 0.00001 0.00000 -0.00050 -0.00050 2.11333 R5 2.83326 0.00035 0.00000 0.00115 0.00127 2.83453 R6 2.11425 -0.00002 0.00000 -0.00004 -0.00004 2.11420 R7 2.87569 0.00000 0.00000 -0.00093 -0.00087 2.87482 R8 2.89480 0.00049 0.00000 0.00353 0.00355 2.89835 R9 2.83505 0.00027 0.00000 -0.00113 -0.00120 2.83385 R10 2.13313 0.00001 0.00000 -0.00053 -0.00053 2.13259 R11 2.93808 -0.00028 0.00000 -0.00442 -0.00458 2.93350 R12 2.12017 0.00016 0.00000 -0.00095 -0.00095 2.11922 R13 2.11484 0.00008 0.00000 0.00088 0.00088 2.11572 R14 2.53331 0.00086 0.00000 0.00094 0.00099 2.53430 R15 2.06505 0.00003 0.00000 -0.00020 -0.00020 2.06485 R16 2.06650 0.00002 0.00000 0.00045 0.00045 2.06695 R17 2.61787 0.00029 0.00000 0.00460 0.00465 2.62251 R18 2.87189 0.00007 0.00000 -0.00168 -0.00187 2.87002 R19 2.31307 -0.00070 0.00000 -0.00228 -0.00228 2.31079 R20 2.63896 -0.00043 0.00000 0.00074 0.00109 2.64005 R21 2.81574 -0.00053 0.00000 0.00217 0.00237 2.81812 R22 2.30285 -0.00041 0.00000 -0.00028 -0.00028 2.30257 R23 3.30293 0.00145 0.00000 0.00956 0.00902 3.31195 R24 2.12357 -0.00005 0.00000 -0.00191 -0.00191 2.12166 R25 2.20417 -0.00051 0.00000 -0.00257 -0.00257 2.20160 A1 1.85450 -0.00002 0.00000 0.00385 0.00359 1.85809 A2 1.92549 0.00010 0.00000 -0.00470 -0.00463 1.92086 A3 1.92546 -0.00001 0.00000 0.00213 0.00219 1.92765 A4 1.94237 -0.00005 0.00000 -0.00273 -0.00261 1.93976 A5 1.93546 0.00002 0.00000 0.00075 0.00077 1.93623 A6 1.88119 -0.00003 0.00000 0.00067 0.00063 1.88182 A7 1.87374 0.00012 0.00000 -0.00497 -0.00496 1.86877 A8 1.96229 0.00009 0.00000 -0.00236 -0.00228 1.96000 A9 1.81874 -0.00020 0.00000 0.01054 0.01048 1.82922 A10 1.95948 -0.00013 0.00000 0.00289 0.00285 1.96233 A11 1.91452 0.00008 0.00000 -0.00323 -0.00333 1.91120 A12 1.92908 0.00004 0.00000 -0.00251 -0.00241 1.92667 A13 1.93328 0.00012 0.00000 0.01064 0.01069 1.94397 A14 1.87836 0.00015 0.00000 0.00437 0.00447 1.88283 A15 1.98421 -0.00064 0.00000 -0.02334 -0.02374 1.96048 A16 1.90717 -0.00005 0.00000 -0.00292 -0.00302 1.90415 A17 1.90106 0.00051 0.00000 0.00601 0.00615 1.90721 A18 1.85704 -0.00010 0.00000 0.00536 0.00555 1.86259 A19 1.94572 0.00016 0.00000 -0.00590 -0.00609 1.93963 A20 1.91601 -0.00026 0.00000 0.00359 0.00376 1.91977 A21 1.86046 0.00000 0.00000 0.00878 0.00882 1.86928 A22 1.93305 -0.00045 0.00000 -0.00352 -0.00343 1.92961 A23 1.87369 0.00026 0.00000 -0.00037 -0.00040 1.87329 A24 1.96964 -0.00005 0.00000 -0.00235 -0.00231 1.96732 A25 2.09923 0.00001 0.00000 0.00151 0.00149 2.10072 A26 2.21419 0.00004 0.00000 0.00086 0.00084 2.21504 A27 1.99263 0.00002 0.00000 0.00508 0.00493 1.99756 A28 2.08553 -0.00002 0.00000 -0.00246 -0.00239 2.08314 A29 2.20449 0.00001 0.00000 -0.00249 -0.00242 2.20207 A30 2.04776 0.00017 0.00000 -0.01410 -0.01501 2.03275 A31 2.01149 0.00018 0.00000 0.00789 0.00828 2.01977 A32 2.22291 -0.00036 0.00000 0.00555 0.00593 2.22884 A33 1.88836 0.00002 0.00000 -0.00665 -0.00729 1.88107 A34 1.86848 0.00025 0.00000 0.00369 0.00350 1.87198 A35 2.03350 0.00016 0.00000 0.00056 0.00066 2.03416 A36 2.37972 -0.00041 0.00000 -0.00384 -0.00376 2.37596 A37 1.98521 0.00008 0.00000 0.00510 0.00533 1.99054 A38 2.04034 0.00001 0.00000 -0.00427 -0.00445 2.03589 A39 1.89843 0.00006 0.00000 0.00236 0.00241 1.90084 A40 1.82060 -0.00003 0.00000 -0.01471 -0.01498 1.80561 A41 1.87215 0.00007 0.00000 0.00835 0.00837 1.88052 A42 1.83489 -0.00021 0.00000 0.00399 0.00402 1.83891 A43 3.14049 0.00074 0.00000 -0.00172 -0.00131 3.13918 A44 1.60314 -0.00003 0.00000 0.00872 0.00881 1.61195 A45 1.58871 0.00030 0.00000 -0.00148 -0.00139 1.58732 A46 1.53913 -0.00042 0.00000 -0.00763 -0.00794 1.53119 A47 1.55188 0.00037 0.00000 -0.00009 0.00021 1.55209 A48 1.81073 0.00061 0.00000 0.01761 0.01771 1.82843 A49 3.87876 -0.00030 0.00000 -0.00942 -0.00952 3.86925 A50 4.12354 -0.00016 0.00000 0.00923 0.00936 4.13289 D1 -1.14776 -0.00011 0.00000 -0.01954 -0.01954 -1.16730 D2 2.97196 -0.00009 0.00000 -0.01813 -0.01816 2.95380 D3 0.88236 -0.00005 0.00000 -0.02039 -0.02055 0.86181 D4 0.95972 -0.00013 0.00000 -0.02314 -0.02311 0.93661 D5 -1.20375 -0.00010 0.00000 -0.02172 -0.02173 -1.22547 D6 2.98984 -0.00007 0.00000 -0.02398 -0.02412 2.96572 D7 3.03628 -0.00011 0.00000 -0.02393 -0.02386 3.01241 D8 0.87281 -0.00008 0.00000 -0.02251 -0.02248 0.85033 D9 -1.21679 -0.00005 0.00000 -0.02478 -0.02487 -1.24166 D10 0.24233 0.00030 0.00000 0.03238 0.03238 0.27471 D11 2.29984 0.00023 0.00000 0.04191 0.04193 2.34177 D12 -1.85424 0.00022 0.00000 0.03724 0.03724 -1.81700 D13 0.20327 0.00015 0.00000 0.04676 0.04679 0.25006 D14 2.33499 0.00028 0.00000 0.03771 0.03766 2.37265 D15 -1.89069 0.00021 0.00000 0.04723 0.04721 -1.84348 D16 1.03937 -0.00008 0.00000 -0.00204 -0.00206 1.03731 D17 -2.08645 -0.00009 0.00000 -0.00328 -0.00334 -2.08979 D18 -3.07864 0.00003 0.00000 -0.00665 -0.00658 -3.08522 D19 0.07873 0.00003 0.00000 -0.00788 -0.00786 0.07086 D20 -0.92661 0.00004 0.00000 -0.01021 -0.01011 -0.93672 D21 2.23076 0.00004 0.00000 -0.01144 -0.01140 2.21936 D22 2.85367 0.00033 0.00000 0.04934 0.04971 2.90338 D23 -1.30479 0.00036 0.00000 0.02970 0.02979 -1.27499 D24 0.76850 0.00014 0.00000 0.03386 0.03390 0.80240 D25 -1.42806 0.00040 0.00000 0.04756 0.04785 -1.38021 D26 0.69667 0.00043 0.00000 0.02792 0.02793 0.72461 D27 2.76996 0.00022 0.00000 0.03209 0.03204 2.80200 D28 0.74177 0.00032 0.00000 0.04725 0.04750 0.78927 D29 2.86650 0.00035 0.00000 0.02760 0.02758 2.89408 D30 -1.34340 0.00013 0.00000 0.03177 0.03169 -1.31171 D31 0.76303 -0.00040 0.00000 -0.03169 -0.03163 0.73140 D32 -1.32764 -0.00017 0.00000 -0.03818 -0.03822 -1.36585 D33 2.92267 -0.00024 0.00000 -0.04092 -0.04098 2.88169 D34 2.84688 -0.00029 0.00000 -0.02641 -0.02625 2.82063 D35 0.75622 -0.00006 0.00000 -0.03290 -0.03284 0.72338 D36 -1.27665 -0.00013 0.00000 -0.03564 -0.03561 -1.31226 D37 -1.38429 -0.00070 0.00000 -0.03059 -0.03033 -1.41462 D38 2.80823 -0.00047 0.00000 -0.03708 -0.03692 2.77131 D39 0.77536 -0.00054 0.00000 -0.03982 -0.03968 0.73567 D40 -0.96133 0.00034 0.00000 0.01189 0.01205 -0.94927 D41 2.21334 0.00020 0.00000 0.00775 0.00791 2.22126 D42 -3.02777 0.00010 0.00000 0.00193 0.00195 -3.02582 D43 0.14689 -0.00004 0.00000 -0.00221 -0.00219 0.14470 D44 1.23339 -0.00003 0.00000 -0.00619 -0.00644 1.22695 D45 -1.87513 -0.00017 0.00000 -0.01033 -0.01058 -1.88570 D46 -1.31143 0.00026 0.00000 -0.01237 -0.01248 -1.32391 D47 0.92238 0.00052 0.00000 0.02290 0.02292 0.94530 D48 -0.88911 -0.00011 0.00000 0.00510 0.00501 -0.88409 D49 2.80688 0.00016 0.00000 -0.01424 -0.01417 2.79271 D50 -1.24248 0.00042 0.00000 0.02104 0.02123 -1.22126 D51 -3.05398 -0.00020 0.00000 0.00323 0.00332 -3.05065 D52 0.75288 0.00001 0.00000 -0.01679 -0.01684 0.73604 D53 2.98670 0.00027 0.00000 0.01849 0.01855 3.00526 D54 1.17521 -0.00035 0.00000 0.00069 0.00065 1.17586 D55 0.03729 0.00000 0.00000 -0.00095 -0.00100 0.03629 D56 -3.14003 0.00015 0.00000 0.00354 0.00349 -3.13654 D57 -3.12133 0.00001 0.00000 0.00039 0.00039 -3.12094 D58 -0.01547 0.00016 0.00000 0.00488 0.00488 -0.01059 D59 -0.34947 -0.00018 0.00000 -0.06434 -0.06390 -0.41337 D60 2.74695 -0.00044 0.00000 -0.07873 -0.07855 2.66839 D61 2.81792 0.00020 0.00000 0.09751 0.09731 2.91523 D62 0.58408 -0.00004 0.00000 0.06219 0.06186 0.64594 D63 2.39559 0.00057 0.00000 0.08003 0.07981 2.47539 D64 -0.27225 0.00048 0.00000 0.11393 0.11404 -0.15822 D65 -2.50610 0.00023 0.00000 0.07861 0.07859 -2.42751 D66 -0.69459 0.00084 0.00000 0.09645 0.09653 -0.59805 D67 -0.16258 -0.00006 0.00000 0.02594 0.02605 -0.13652 D68 3.02790 -0.00007 0.00000 0.01928 0.01909 3.04699 D69 2.76196 0.00004 0.00000 -0.00318 -0.00378 2.75818 D70 0.51938 0.00000 0.00000 0.01010 0.00972 0.52910 D71 -1.42119 0.00022 0.00000 0.00871 0.00849 -1.41270 D72 -0.44303 0.00009 0.00000 0.00574 0.00549 -0.43754 D73 -2.68561 0.00005 0.00000 0.01902 0.01899 -2.66662 D74 1.65701 0.00027 0.00000 0.01763 0.01776 1.67477 D75 0.32236 -0.00062 0.00000 -0.02913 -0.02941 0.29295 D76 -2.82010 -0.00004 0.00000 -0.03047 -0.03040 -2.85049 D77 1.91953 -0.00029 0.00000 -0.02783 -0.02783 1.89170 D78 2.53096 -0.00054 0.00000 -0.03744 -0.03755 2.49340 D79 -0.61150 0.00005 0.00000 -0.03877 -0.03854 -0.65004 D80 -2.15506 -0.00021 0.00000 -0.03613 -0.03597 -2.19103 D81 -1.78481 -0.00055 0.00000 -0.03252 -0.03276 -1.81756 D82 1.35592 0.00003 0.00000 -0.03386 -0.03374 1.32218 D83 -0.18764 -0.00022 0.00000 -0.03122 -0.03117 -0.21881 Item Value Threshold Converged? Maximum Force 0.001449 0.000450 NO RMS Force 0.000305 0.000300 NO Maximum Displacement 0.187953 0.001800 NO RMS Displacement 0.030620 0.001200 NO Predicted change in Energy=-3.878318D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.787940 -0.810205 1.473735 2 6 0 -0.690879 -1.375173 0.050759 3 6 0 -0.947117 1.148796 -0.104537 4 6 0 -0.704431 0.704346 1.343196 5 1 0 -1.752970 -1.121784 1.945088 6 1 0 0.045236 -1.203222 2.107780 7 1 0 -1.495904 1.187788 1.973664 8 1 0 0.286322 1.076909 1.708012 9 6 0 -1.932562 -0.952114 -0.676668 10 6 0 -2.072397 0.380564 -0.730945 11 1 0 -1.211756 2.245759 -0.090448 12 1 0 -0.548891 -2.484890 0.043355 13 1 0 -2.616920 -1.700858 -1.082829 14 1 0 -2.895849 0.924555 -1.202502 15 6 0 1.567082 0.871514 -1.846237 16 8 0 1.726671 -0.332645 -2.517394 17 6 0 0.998391 -1.305143 -1.827748 18 6 0 0.517272 -0.682147 -0.561130 19 6 0 0.323018 1.007123 -0.985702 20 1 0 1.363690 -0.708110 0.176051 21 1 0 0.957342 1.585933 -0.198350 22 8 0 2.482328 1.673060 -1.969250 23 8 0 0.944189 -2.409691 -2.339317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534102 0.000000 3 C 2.520707 2.541692 0.000000 4 C 1.522458 2.448464 1.533742 0.000000 5 H 1.118275 2.186487 3.163210 2.190081 0.000000 6 H 1.118328 2.191522 3.378032 2.187557 1.807386 7 H 2.177870 3.303695 2.149793 1.121444 2.324009 8 H 2.184061 3.116748 2.193599 1.119592 3.008183 9 C 2.440191 1.499968 2.390034 2.886523 2.633371 10 C 2.815737 2.366911 1.499608 2.505639 3.085487 11 H 3.459075 3.660929 1.128520 2.165332 3.971984 12 H 2.215333 1.118789 3.658434 3.447464 2.631436 13 H 3.267178 2.258479 3.444681 3.915127 3.201564 14 H 3.822946 3.423639 2.247969 3.366211 3.924410 15 C 4.404147 3.707369 3.071090 3.919208 5.419420 16 O 4.741354 3.677883 3.894315 4.678649 5.713526 17 C 3.786255 2.527316 3.574392 4.122200 4.673104 18 C 2.420878 1.521290 2.388570 2.653559 3.410044 19 C 3.253573 2.788831 1.552342 2.563414 4.175105 20 H 2.514740 2.163776 2.977694 2.763039 3.607518 21 H 3.403432 3.398064 1.956234 2.432087 4.389971 22 O 5.358674 4.841632 3.938667 4.697460 6.408661 23 O 4.483078 3.075084 4.608049 5.096673 5.223935 6 7 8 9 10 6 H 0.000000 7 H 2.847811 0.000000 8 H 2.327430 1.805325 0.000000 9 C 3.424601 3.434256 3.837588 0.000000 10 C 3.879576 2.880775 3.463664 1.341094 0.000000 11 H 4.278749 2.336793 2.616277 3.330106 2.151718 12 H 2.501502 4.255760 4.019338 2.186866 3.336382 13 H 4.185057 4.352367 4.892198 1.092671 2.180056 14 H 4.912777 3.480972 4.315149 2.174008 1.093784 15 C 4.717498 4.906481 3.783545 4.115947 3.838061 16 O 4.997735 5.732915 4.681399 4.142705 4.258285 17 C 4.050590 5.185263 4.322362 3.168612 3.670739 18 C 2.759967 3.738277 2.880385 2.467371 2.804386 19 C 3.812141 3.478357 2.694868 3.003624 2.489075 20 H 2.390614 3.873387 2.587261 3.413494 3.716793 21 H 3.732232 3.300694 2.084128 3.875825 3.303921 22 O 5.552890 5.622134 4.324360 5.296561 4.893819 23 O 4.694716 6.123538 5.382383 3.628310 4.412729 11 12 13 14 15 11 H 0.000000 12 H 4.778738 0.000000 13 H 4.305240 2.481883 0.000000 14 H 2.412139 4.322579 2.642899 0.000000 15 C 3.562763 4.394695 4.970489 4.509429 0.000000 16 O 4.601368 4.045711 4.774596 4.967613 1.387775 17 C 4.529003 2.699428 3.712408 4.530738 2.249797 18 C 3.432741 2.179906 3.336631 3.826518 2.273205 19 C 2.165925 3.743440 3.998229 3.227216 1.518750 20 H 3.928013 2.613909 4.291338 4.765467 2.574146 21 H 2.269801 4.347270 4.935651 4.036436 1.896762 22 O 4.183794 5.525162 6.178300 5.483880 1.222818 23 O 5.601672 2.812840 3.842227 5.211088 3.376008 16 17 18 19 20 16 O 0.000000 17 C 1.397052 0.000000 18 C 2.326320 1.491282 0.000000 19 C 2.472104 2.551812 1.752607 0.000000 20 H 2.743605 2.122522 1.122734 2.318339 0.000000 21 H 3.106569 3.318877 2.338687 1.165037 2.359646 22 O 2.212313 3.330433 3.375092 2.464438 3.394648 23 O 2.226681 1.218469 2.515675 3.727298 3.065686 21 22 23 21 H 0.000000 22 O 2.338645 0.000000 23 O 4.533092 4.378547 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.190031 -0.253786 -1.191574 2 6 0 1.197539 -1.105744 -0.389953 3 6 0 1.183885 1.250462 0.563098 4 6 0 1.979638 1.186887 -0.746520 5 1 0 3.236723 -0.590261 -0.987222 6 1 0 2.002944 -0.364551 -2.288564 7 1 0 2.969697 1.677531 -0.554980 8 1 0 1.465255 1.775430 -1.548090 9 6 0 1.627058 -1.047935 1.046041 10 6 0 1.641610 0.201772 1.532408 11 1 0 1.346639 2.270227 1.018233 12 1 0 1.131462 -2.154498 -0.773928 13 1 0 1.900156 -1.962417 1.578084 14 1 0 1.922959 0.496138 2.547570 15 6 0 -1.839233 0.962367 0.105544 16 8 0 -2.354425 -0.325138 0.158707 17 6 0 -1.313351 -1.213127 -0.123066 18 6 0 -0.139573 -0.397829 -0.549045 19 6 0 -0.344135 1.103095 0.332439 20 1 0 -0.283122 -0.129935 -1.629858 21 1 0 -0.320351 1.932978 -0.484898 22 8 0 -2.637769 1.842031 -0.183961 23 8 0 -1.566952 -2.400344 -0.018818 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3237207 0.7904570 0.6145583 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.1556608068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\endo_am1_optfreq no eigen v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999880 -0.015469 -0.000272 -0.000218 Ang= -1.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.198691145382E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9996 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 0.000079049 0.000167658 0.000096840 2 6 0.000364743 0.000344322 0.000028454 3 6 -0.031509023 0.042037842 -0.052498168 4 6 -0.000291221 -0.000404680 -0.000544991 5 1 -0.000003875 0.000042567 0.000038549 6 1 -0.000024313 0.000020014 0.000049929 7 1 -0.000036335 0.000010561 -0.000022276 8 1 0.000027689 -0.000183775 -0.000001671 9 6 0.000142525 -0.000258945 -0.000044156 10 6 -0.000115036 -0.000183822 0.000098775 11 1 -0.000026605 -0.000022919 0.000145739 12 1 0.000016181 0.000032060 0.000095351 13 1 0.000045871 -0.000011948 -0.000063848 14 1 -0.000010067 -0.000001101 0.000048674 15 6 -0.033002156 0.043355620 -0.054579512 16 8 0.000588811 -0.000521500 0.000775315 17 6 -0.000391781 0.000267404 -0.000161608 18 6 -0.001191248 -0.000693801 -0.000010878 19 6 0.065391235 -0.084292878 0.106936995 20 1 0.000230044 0.000044662 -0.000310716 21 1 -0.000312002 0.000320723 -0.000038025 22 8 0.000140429 -0.000098362 0.000020267 23 8 -0.000112917 0.000030298 -0.000059041 ------------------------------------------------------------------- Cartesian Forces: Max 0.106936995 RMS 0.022291059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000628750 RMS 0.000164368 Search for a saddle point. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02381 0.00570 0.00601 0.01108 0.01422 Eigenvalues --- 0.01925 0.02240 0.02307 0.02604 0.02692 Eigenvalues --- 0.03300 0.03459 0.03566 0.04223 0.04291 Eigenvalues --- 0.04421 0.04514 0.04660 0.04698 0.05243 Eigenvalues --- 0.06026 0.06220 0.06469 0.06861 0.07841 Eigenvalues --- 0.08627 0.09149 0.09281 0.10215 0.10603 Eigenvalues --- 0.10826 0.11955 0.13733 0.14276 0.16901 Eigenvalues --- 0.18020 0.19992 0.21684 0.25664 0.26308 Eigenvalues --- 0.28031 0.28388 0.29990 0.30809 0.31090 Eigenvalues --- 0.31677 0.32349 0.33105 0.33741 0.34190 Eigenvalues --- 0.35940 0.36331 0.36728 0.37524 0.38865 Eigenvalues --- 0.39425 0.41627 0.42304 0.52511 0.58204 Eigenvalues --- 0.71294 1.18280 1.19257 Eigenvectors required to have negative eigenvalues: D46 D49 D52 D61 D64 1 -0.38209 -0.33279 -0.32274 0.32026 0.26021 A43 D60 D68 D66 D72 1 -0.21705 0.19007 -0.15466 -0.15187 0.15050 RFO step: Lambda0=3.891216597D-07 Lambda=-6.48150985D-05. Linear search not attempted -- option 19 set. New curvilinear step failed, DQL= 7.02D+00 SP=-7.88D-02. ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 7.02D+00 SP=-7.93D-02. ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 7.02D+00 SP=-1.20D-02. ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 7.02D+00 SP=-1.26D-02. ITry= 4 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 7.02D+00 SP=-1.31D-02. ITry= 5 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 7.02D+00 SP=-1.36D-02. ITry= 6 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00014307 RMS(Int)= 0.00119347 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00119320 ITry= 7 IFail=0 DXMaxC= 8.33D-04 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89903 -0.00009 0.00000 -0.00155 -0.00006 2.89897 R2 2.87703 -0.00031 0.00000 -0.00194 -0.00008 2.87695 R3 2.11323 0.00001 0.00000 0.00005 0.00000 2.11324 R4 2.11333 0.00000 0.00000 -0.00005 0.00000 2.11333 R5 2.83453 -0.00024 0.00000 -0.00034 -0.00001 2.83452 R6 2.11420 -0.00003 0.00000 0.00014 0.00001 2.11421 R7 2.87482 -0.00054 0.00000 -0.00355 -0.00014 2.87468 R8 2.89835 -0.00028 0.00000 -0.00210 -0.00008 2.89827 R9 2.83385 0.00016 0.00000 0.00054 0.00002 2.83387 R10 2.13259 -0.00001 0.00000 0.00007 0.00000 2.13260 R11 2.93350 0.00017 0.00000 0.00239 0.00010 2.93360 R12 2.11922 0.00002 0.00000 0.00017 0.00001 2.11923 R13 2.11572 -0.00004 0.00000 0.00040 0.00002 2.11574 R14 2.53430 -0.00003 0.00000 -0.00042 -0.00002 2.53428 R15 2.06485 0.00000 0.00000 -0.00007 0.00000 2.06485 R16 2.06695 -0.00001 0.00000 -0.00001 0.00000 2.06695 R17 2.62251 0.00010 0.00000 0.00077 0.00003 2.62255 R18 2.87002 0.00020 0.00000 0.00175 0.00007 2.87009 R19 2.31079 0.00004 0.00000 -0.00012 0.00000 2.31079 R20 2.64005 -0.00019 0.00000 -0.00054 -0.00002 2.64002 R21 2.81812 -0.00023 0.00000 -0.00040 -0.00002 2.81810 R22 2.30257 0.00000 0.00000 -0.00004 0.00000 2.30257 R23 3.31195 0.00044 0.00000 0.00274 0.00011 3.31206 R24 2.12166 -0.00003 0.00000 0.00043 0.00002 2.12168 R25 2.20160 -0.00004 0.00000 -0.00089 -0.00004 2.20156 A1 1.85809 -0.00016 0.00000 -0.00269 -0.00011 1.85798 A2 1.92086 0.00003 0.00000 0.00039 0.00002 1.92087 A3 1.92765 0.00014 0.00000 0.00123 0.00005 1.92770 A4 1.93976 0.00003 0.00000 0.00093 0.00004 1.93980 A5 1.93623 0.00001 0.00000 0.00020 0.00001 1.93624 A6 1.88182 -0.00004 0.00000 -0.00003 0.00000 1.88182 A7 1.86877 0.00006 0.00000 0.00044 0.00002 1.86879 A8 1.96000 -0.00002 0.00000 -0.00104 -0.00004 1.95996 A9 1.82922 0.00007 0.00000 0.00222 0.00009 1.82931 A10 1.96233 -0.00005 0.00000 0.00025 0.00001 1.96234 A11 1.91120 -0.00005 0.00000 -0.00217 -0.00009 1.91111 A12 1.92667 0.00001 0.00000 0.00037 0.00001 1.92668 A13 1.94397 -0.00028 0.00000 -0.00184 -0.00007 1.94390 A14 1.88283 0.00004 0.00000 -0.00138 -0.00006 1.88278 A15 1.96048 0.00009 0.00000 0.00049 0.00002 1.96050 A16 1.90415 0.00005 0.00000 -0.00062 -0.00003 1.90412 A17 1.90721 0.00017 0.00000 0.00248 0.00010 1.90731 A18 1.86259 -0.00007 0.00000 0.00089 0.00004 1.86262 A19 1.93963 0.00031 0.00000 0.00296 0.00012 1.93975 A20 1.91977 -0.00010 0.00000 0.00114 0.00005 1.91982 A21 1.86928 -0.00005 0.00000 -0.00137 -0.00006 1.86923 A22 1.92961 -0.00006 0.00000 0.00154 0.00006 1.92968 A23 1.87329 0.00008 0.00000 0.00029 0.00001 1.87330 A24 1.96732 -0.00005 0.00000 -0.00119 -0.00005 1.96728 A25 2.10072 0.00001 0.00000 0.00070 0.00003 2.10075 A26 2.21504 0.00004 0.00000 0.00051 0.00002 2.21506 A27 1.99756 0.00003 0.00000 0.00052 0.00002 1.99758 A28 2.08314 -0.00003 0.00000 -0.00051 -0.00002 2.08312 A29 2.20207 -0.00001 0.00000 0.00000 0.00000 2.20207 A30 2.03275 -0.00007 0.00000 0.00199 0.00008 2.03283 A31 2.01977 -0.00010 0.00000 -0.00171 -0.00007 2.01970 A32 2.22884 0.00015 0.00000 -0.00077 -0.00003 2.22881 A33 1.88107 0.00021 0.00000 0.00109 0.00004 1.88112 A34 1.87198 0.00006 0.00000 -0.00018 -0.00001 1.87197 A35 2.03416 -0.00003 0.00000 -0.00021 -0.00001 2.03415 A36 2.37596 -0.00004 0.00000 0.00040 0.00002 2.37598 A37 1.99054 -0.00027 0.00000 -0.00299 -0.00012 1.99042 A38 2.03589 0.00037 0.00000 0.00530 0.00021 2.03610 A39 1.90084 0.00005 0.00000 0.00202 0.00008 1.90092 A40 1.80561 0.00003 0.00000 0.00083 0.00003 1.80564 A41 1.88052 0.00002 0.00000 -0.00196 -0.00008 1.88044 A42 1.83891 -0.00023 0.00000 -0.00385 -0.00015 1.83875 A43 3.13918 0.00063 0.00000 0.00831 0.00033 3.13951 A44 1.61195 -0.00042 0.00000 -0.00543 -0.00022 1.61173 A45 1.58732 0.00022 0.00000 0.00118 0.00005 1.58737 A46 1.53119 0.00001 0.00000 0.00009 0.00000 1.53120 A47 1.55209 0.00035 0.00000 0.00634 0.00025 1.55234 A48 1.82843 0.00030 0.00000 0.00712 0.00029 1.82872 A49 3.86925 0.00025 0.00000 0.00450 0.00018 3.86943 A50 4.13289 0.00005 0.00000 0.00262 0.00011 4.13300 D1 -1.16730 -0.00002 0.00000 -0.00202 -0.00008 -1.16738 D2 2.95380 0.00002 0.00000 -0.00197 -0.00008 2.95372 D3 0.86181 -0.00002 0.00000 -0.00324 -0.00013 0.86168 D4 0.93661 -0.00006 0.00000 -0.00229 -0.00009 0.93652 D5 -1.22547 -0.00002 0.00000 -0.00225 -0.00009 -1.22556 D6 2.96572 -0.00006 0.00000 -0.00352 -0.00014 2.96558 D7 3.01241 -0.00001 0.00000 -0.00132 -0.00005 3.01236 D8 0.85033 0.00003 0.00000 -0.00128 -0.00005 0.85028 D9 -1.24166 -0.00001 0.00000 -0.00255 -0.00010 -1.24176 D10 0.27471 -0.00012 0.00000 0.00120 0.00005 0.27476 D11 2.34177 -0.00005 0.00000 0.00206 0.00008 2.34185 D12 -1.81700 -0.00007 0.00000 0.00186 0.00007 -1.81692 D13 0.25006 -0.00001 0.00000 0.00272 0.00011 0.25017 D14 2.37265 -0.00005 0.00000 0.00115 0.00005 2.37269 D15 -1.84348 0.00002 0.00000 0.00202 0.00008 -1.84340 D16 1.03731 0.00002 0.00000 0.00142 0.00006 1.03737 D17 -2.08979 0.00004 0.00000 0.00020 0.00001 -2.08978 D18 -3.08522 0.00000 0.00000 0.00058 0.00002 -3.08520 D19 0.07086 0.00003 0.00000 -0.00064 -0.00003 0.07084 D20 -0.93672 -0.00007 0.00000 -0.00034 -0.00001 -0.93673 D21 2.21936 -0.00004 0.00000 -0.00156 -0.00006 2.21930 D22 2.90338 0.00002 0.00000 0.00008 0.00000 2.90338 D23 -1.27499 0.00014 0.00000 0.00301 0.00012 -1.27487 D24 0.80240 0.00013 0.00000 0.00310 0.00012 0.80253 D25 -1.38021 0.00010 0.00000 0.00074 0.00003 -1.38018 D26 0.72461 0.00022 0.00000 0.00367 0.00015 0.72475 D27 2.80200 0.00021 0.00000 0.00375 0.00015 2.80215 D28 0.78927 0.00000 0.00000 -0.00019 -0.00001 0.78926 D29 2.89408 0.00012 0.00000 0.00274 0.00011 2.89419 D30 -1.31171 0.00011 0.00000 0.00283 0.00011 -1.31160 D31 0.73140 0.00003 0.00000 -0.00139 -0.00006 0.73134 D32 -1.36585 0.00001 0.00000 -0.00364 -0.00015 -1.36600 D33 2.88169 -0.00002 0.00000 -0.00401 -0.00016 2.88153 D34 2.82063 -0.00005 0.00000 -0.00413 -0.00017 2.82046 D35 0.72338 -0.00007 0.00000 -0.00638 -0.00026 0.72312 D36 -1.31226 -0.00010 0.00000 -0.00675 -0.00027 -1.31253 D37 -1.41462 -0.00005 0.00000 -0.00362 -0.00015 -1.41477 D38 2.77131 -0.00007 0.00000 -0.00587 -0.00024 2.77108 D39 0.73567 -0.00010 0.00000 -0.00624 -0.00025 0.73542 D40 -0.94927 -0.00001 0.00000 0.00073 0.00003 -0.94924 D41 2.22126 -0.00001 0.00000 0.00044 0.00002 2.22127 D42 -3.02582 0.00008 0.00000 0.00397 0.00016 -3.02566 D43 0.14470 0.00008 0.00000 0.00367 0.00015 0.14485 D44 1.22695 0.00004 0.00000 0.00186 0.00007 1.22703 D45 -1.88570 0.00004 0.00000 0.00156 0.00006 -1.88564 D46 -1.32391 -0.00024 0.00000 -0.00231 -0.00011 -1.32402 D47 0.94530 0.00006 0.00000 0.00216 0.00009 0.94539 D48 -0.88409 -0.00024 0.00000 -0.00487 -0.00020 -0.88429 D49 2.79271 -0.00007 0.00000 -0.00210 -0.00010 2.79261 D50 -1.22126 0.00023 0.00000 0.00238 0.00010 -1.22116 D51 -3.05065 -0.00007 0.00000 -0.00466 -0.00019 -3.05084 D52 0.73604 -0.00018 0.00000 -0.00316 -0.00014 0.73590 D53 3.00526 0.00012 0.00000 0.00132 0.00005 3.00531 D54 1.17586 -0.00018 0.00000 -0.00572 -0.00023 1.17563 D55 0.03629 0.00011 0.00000 0.00082 0.00003 0.03633 D56 -3.13654 0.00011 0.00000 0.00113 0.00005 -3.13650 D57 -3.12094 0.00008 0.00000 0.00213 0.00009 -3.12085 D58 -0.01059 0.00008 0.00000 0.00244 0.00010 -0.01049 D59 -0.41337 0.00041 0.00000 0.01003 0.00040 -0.41296 D60 2.66839 0.00010 0.00000 0.00206 0.00008 2.66847 D61 2.91523 -0.00017 0.00000 -0.00352 -0.00013 2.91510 D62 0.64594 -0.00045 0.00000 -0.00773 -0.00031 0.64563 D63 2.47539 -0.00017 0.00000 -0.00090 -0.00004 2.47536 D64 -0.15822 0.00020 0.00000 0.00559 0.00024 -0.15798 D65 -2.42751 -0.00009 0.00000 0.00137 0.00005 -2.42745 D66 -0.59805 0.00020 0.00000 0.00821 0.00033 -0.59773 D67 -0.13652 -0.00022 0.00000 -0.00730 -0.00029 -0.13682 D68 3.04699 -0.00012 0.00000 -0.00769 -0.00031 3.04668 D69 2.75818 0.00031 0.00000 0.00817 0.00033 2.75850 D70 0.52910 -0.00001 0.00000 0.00274 0.00011 0.52921 D71 -1.41270 0.00022 0.00000 0.00743 0.00030 -1.41240 D72 -0.43754 0.00018 0.00000 0.00865 0.00035 -0.43720 D73 -2.66662 -0.00015 0.00000 0.00322 0.00013 -2.66649 D74 1.67477 0.00009 0.00000 0.00790 0.00032 1.67508 D75 0.29295 -0.00021 0.00000 -0.00403 -0.00016 0.29279 D76 -2.85049 0.00028 0.00000 0.00234 0.00009 -2.85040 D77 1.89170 -0.00007 0.00000 -0.00391 -0.00016 1.89155 D78 2.49340 -0.00028 0.00000 -0.00375 -0.00015 2.49325 D79 -0.65004 0.00020 0.00000 0.00262 0.00011 -0.64993 D80 -2.19103 -0.00015 0.00000 -0.00363 -0.00015 -2.19117 D81 -1.81756 -0.00033 0.00000 -0.00703 -0.00028 -1.81784 D82 1.32218 0.00015 0.00000 -0.00066 -0.00003 1.32216 D83 -0.21881 -0.00020 0.00000 -0.00691 -0.00028 -0.21908 Item Value Threshold Converged? Maximum Force 0.000629 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.000833 0.001800 YES RMS Displacement 0.000143 0.001200 YES Predicted change in Energy=-2.537301D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.787989 -0.810243 1.473773 2 6 0 -0.690808 -1.375135 0.050810 3 6 0 -0.947086 1.148784 -0.104526 4 6 0 -0.704474 0.704259 1.343149 5 1 0 -1.753057 -1.121835 1.945043 6 1 0 0.045134 -1.203228 2.107904 7 1 0 -1.495927 1.187790 1.973581 8 1 0 0.286320 1.076656 1.708052 9 6 0 -1.932474 -0.952167 -0.676684 10 6 0 -2.072334 0.380500 -0.730956 11 1 0 -1.211864 2.245713 -0.090306 12 1 0 -0.548727 -2.484843 0.043417 13 1 0 -2.616758 -1.700936 -1.082918 14 1 0 -2.895793 0.924477 -1.202515 15 6 0 1.567130 0.871520 -1.846359 16 8 0 1.726733 -0.332781 -2.517293 17 6 0 0.998203 -1.305115 -1.827704 18 6 0 0.517195 -0.682031 -0.561096 19 6 0 0.323162 1.007329 -0.985653 20 1 0 1.363738 -0.707968 0.175955 21 1 0 0.957353 1.586327 -0.198361 22 8 0 2.482497 1.672917 -1.969414 23 8 0 0.943749 -2.409628 -2.339318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534069 0.000000 3 C 2.520739 2.541648 0.000000 4 C 1.522417 2.448306 1.533697 0.000000 5 H 1.118276 2.186470 3.163231 2.190073 0.000000 6 H 1.118327 2.191528 3.378063 2.187525 1.807385 7 H 2.177871 3.303611 2.149715 1.121447 2.324069 8 H 2.183899 3.116490 2.193611 1.119601 3.008087 9 C 2.440174 1.499961 2.390053 2.886426 2.633330 10 C 2.815712 2.366860 1.499619 2.505548 3.085436 11 H 3.459029 3.660868 1.128522 2.165253 3.971890 12 H 2.215276 1.118792 3.658391 3.447308 2.631423 13 H 3.267169 2.258488 3.444701 3.915047 3.201544 14 H 3.822905 3.423594 2.247966 3.366123 3.924329 15 C 4.404338 3.707424 3.071179 3.919327 5.419579 16 O 4.741350 3.677793 3.894328 4.678593 5.713492 17 C 3.786176 2.527148 3.574229 4.122014 4.672969 18 C 2.420875 1.521214 2.388401 2.653380 3.410015 19 C 3.253767 2.789001 1.552393 2.563437 4.175285 20 H 2.514900 2.163778 2.977601 2.763010 3.607682 21 H 3.403792 3.398349 1.956307 2.432276 4.390290 22 O 5.358890 4.841672 3.938853 4.697676 6.408863 23 O 4.482924 3.074844 4.607803 5.096420 5.223688 6 7 8 9 10 6 H 0.000000 7 H 2.847785 0.000000 8 H 2.327214 1.805342 0.000000 9 C 3.424601 3.434223 3.837464 0.000000 10 C 3.879560 2.880708 3.463616 1.341085 0.000000 11 H 4.278711 2.336562 2.616360 3.330098 2.151711 12 H 2.501463 4.255697 4.019029 2.186869 3.336349 13 H 4.185060 4.352377 4.892074 1.092669 2.180058 14 H 4.912744 3.480882 4.315136 2.174000 1.093784 15 C 4.717759 4.906555 3.783701 4.115969 3.838088 16 O 4.997789 5.732854 4.681329 4.142617 4.258249 17 C 4.050645 5.185077 4.322173 3.168325 3.670470 18 C 2.760081 3.738111 2.880159 2.467227 2.804190 19 C 3.812343 3.478321 2.694849 3.003827 2.489214 20 H 2.390905 3.873376 2.587090 3.413450 3.716698 21 H 3.732642 3.300719 2.084337 3.876060 3.304040 22 O 5.553149 5.622314 4.324636 5.296620 4.893936 23 O 4.694751 6.123278 5.382155 3.627837 4.412301 11 12 13 14 15 11 H 0.000000 12 H 4.778681 0.000000 13 H 4.305235 2.481913 0.000000 14 H 2.412113 4.322560 2.642907 0.000000 15 C 3.562995 4.394687 4.970442 4.509436 0.000000 16 O 4.601548 4.045531 4.774432 4.967603 1.387791 17 C 4.528943 2.699230 3.712051 4.530468 2.249837 18 C 3.432633 2.179853 3.336484 3.826326 2.273276 19 C 2.165997 3.743587 3.998411 3.227315 1.518788 20 H 3.927958 2.613881 4.291282 4.765360 2.574084 21 H 2.269795 4.347546 4.935870 4.036472 1.897017 22 O 4.184190 5.525104 6.178282 5.484004 1.222815 23 O 5.601511 2.812573 3.841613 5.210629 3.376025 16 17 18 19 20 16 O 0.000000 17 C 1.397041 0.000000 18 C 2.326298 1.491274 0.000000 19 C 2.472211 2.551887 1.752665 0.000000 20 H 2.743376 2.122463 1.122743 2.318270 0.000000 21 H 3.106825 3.319166 2.338966 1.165018 2.359883 22 O 2.212278 3.330448 3.375137 2.464451 3.394531 23 O 2.226665 1.218468 2.515674 3.727349 3.065720 21 22 23 21 H 0.000000 22 O 2.338844 0.000000 23 O 4.533381 4.378556 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.190135 -0.253575 -1.191550 2 6 0 1.197601 -1.105562 -0.390075 3 6 0 1.183759 1.250517 0.563169 4 6 0 1.979568 1.186989 -0.746365 5 1 0 3.236820 -0.590024 -0.987115 6 1 0 2.003177 -0.364240 -2.288571 7 1 0 2.969543 1.677773 -0.554732 8 1 0 1.465195 1.775413 -1.548041 9 6 0 1.627028 -1.047915 1.045944 10 6 0 1.641501 0.201748 1.532402 11 1 0 1.346620 2.270242 1.018362 12 1 0 1.131547 -2.154271 -0.774185 13 1 0 1.900077 -1.962442 1.577932 14 1 0 1.922809 0.496053 2.547594 15 6 0 -1.839429 0.962222 0.105614 16 8 0 -2.354386 -0.325407 0.158474 17 6 0 -1.313098 -1.213194 -0.123086 18 6 0 -0.139462 -0.397685 -0.549024 19 6 0 -0.344313 1.103289 0.332422 20 1 0 -0.283185 -0.129716 -1.629805 21 1 0 -0.320519 1.933375 -0.484681 22 8 0 -2.638135 1.841713 -0.183943 23 8 0 -1.566457 -2.400451 -0.018715 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3237653 0.7904650 0.6145636 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.1575871990 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\endo_am1_optfreq no eigen v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000020 0.000010 -0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.198716361254E-01 A.U. after 9 cycles NFock= 8 Conv=0.47D-08 -V/T= 0.9996 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 0.000067925 0.000155722 0.000100718 2 6 0.000331990 0.000303451 0.000034231 3 6 -0.031518252 0.042046059 -0.052516649 4 6 -0.000266240 -0.000368306 -0.000493926 5 1 -0.000003816 0.000042104 0.000039746 6 1 -0.000023404 0.000017576 0.000048798 7 1 -0.000035611 0.000007840 -0.000017683 8 1 0.000025426 -0.000168732 -0.000006806 9 6 0.000128725 -0.000264552 -0.000046139 10 6 -0.000112342 -0.000161129 0.000084250 11 1 -0.000021368 -0.000021725 0.000137036 12 1 0.000016274 0.000028704 0.000091357 13 1 0.000044063 -0.000012418 -0.000061310 14 1 -0.000010226 -0.000000785 0.000047096 15 6 -0.032997726 0.043314679 -0.054521448 16 8 0.000573301 -0.000493105 0.000764988 17 6 -0.000384085 0.000281203 -0.000171753 18 6 -0.001089368 -0.000684214 -0.000013714 19 6 0.065337157 -0.084302466 0.106901104 20 1 0.000224060 0.000040832 -0.000303175 21 1 -0.000307591 0.000301984 -0.000055069 22 8 0.000132754 -0.000085916 0.000016462 23 8 -0.000111647 0.000023195 -0.000058117 ------------------------------------------------------------------- Cartesian Forces: Max 0.106901104 RMS 0.022284364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000594472 RMS 0.000154821 Search for a saddle point. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02319 0.00139 0.00579 0.01097 0.01328 Eigenvalues --- 0.01498 0.01927 0.02295 0.02689 0.02752 Eigenvalues --- 0.03244 0.03368 0.03586 0.04172 0.04257 Eigenvalues --- 0.04382 0.04479 0.04608 0.04700 0.05256 Eigenvalues --- 0.06075 0.06417 0.06653 0.07037 0.07865 Eigenvalues --- 0.08652 0.09162 0.09863 0.10224 0.10605 Eigenvalues --- 0.10833 0.12053 0.13800 0.14308 0.17165 Eigenvalues --- 0.18029 0.20025 0.21687 0.25672 0.26468 Eigenvalues --- 0.28067 0.28372 0.29996 0.30814 0.31134 Eigenvalues --- 0.31676 0.32353 0.33122 0.33784 0.34250 Eigenvalues --- 0.36097 0.36331 0.36734 0.37523 0.38865 Eigenvalues --- 0.39427 0.41627 0.42327 0.52671 0.58210 Eigenvalues --- 0.71354 1.18281 1.19257 Eigenvectors required to have negative eigenvalues: D46 D49 D61 D52 D64 1 -0.38266 -0.33108 0.32953 -0.31839 0.24141 A43 D60 D66 D76 A47 1 -0.23462 0.18973 -0.18696 -0.14571 -0.13374 RFO step: Lambda0=2.761983166D-06 Lambda=-1.16092510D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00188258 RMS(Int)= 0.01507972 Iteration 2 RMS(Cart)= 0.00000319 RMS(Int)= 0.01507688 Iteration 3 RMS(Cart)= 0.00000319 RMS(Int)= 0.01507404 Iteration 4 RMS(Cart)= 0.00000318 RMS(Int)= 0.01507120 Iteration 5 RMS(Cart)= 0.00000318 RMS(Int)= 0.01506837 Iteration 6 RMS(Cart)= 0.00000318 RMS(Int)= 0.01506555 Iteration 7 RMS(Cart)= 0.00000317 RMS(Int)= 0.01506272 Iteration 8 RMS(Cart)= 0.00000317 RMS(Int)= 0.01505990 Iteration 9 RMS(Cart)= 0.00000317 RMS(Int)= 0.01505708 Iteration 10 RMS(Cart)= 0.00000316 RMS(Int)= 0.01505427 Iteration 11 RMS(Cart)= 0.00000316 RMS(Int)= 0.01505145 Iteration 12 RMS(Cart)= 0.00000316 RMS(Int)= 0.01504864 Iteration 13 RMS(Cart)= 0.00000315 RMS(Int)= 0.01504584 Iteration 14 RMS(Cart)= 0.00000315 RMS(Int)= 0.01504303 Iteration 15 RMS(Cart)= 0.00000315 RMS(Int)= 0.01504023 Iteration 16 RMS(Cart)= 0.00000314 RMS(Int)= 0.01503744 Iteration 17 RMS(Cart)= 0.00000314 RMS(Int)= 0.01503464 Iteration 18 RMS(Cart)= 0.00000314 RMS(Int)= 0.01503185 Iteration 19 RMS(Cart)= 0.00000313 RMS(Int)= 0.01502906 Iteration 20 RMS(Cart)= 0.00000313 RMS(Int)= 0.01502628 Iteration 21 RMS(Cart)= 0.00000313 RMS(Int)= 0.01502349 Iteration 22 RMS(Cart)= 0.00000312 RMS(Int)= 0.01502071 Iteration 23 RMS(Cart)= 0.00000312 RMS(Int)= 0.01501794 Iteration 24 RMS(Cart)= 0.00000312 RMS(Int)= 0.01501516 Iteration 25 RMS(Cart)= 0.00000311 RMS(Int)= 0.01501239 Iteration 26 RMS(Cart)= 0.00000311 RMS(Int)= 0.01500963 Iteration 27 RMS(Cart)= 0.00000311 RMS(Int)= 0.01500686 Iteration 28 RMS(Cart)= 0.00000310 RMS(Int)= 0.01500410 Iteration 29 RMS(Cart)= 0.00000310 RMS(Int)= 0.01500134 Iteration 30 RMS(Cart)= 0.00000310 RMS(Int)= 0.01499859 Iteration 31 RMS(Cart)= 0.00000309 RMS(Int)= 0.01499583 Iteration 32 RMS(Cart)= 0.00000309 RMS(Int)= 0.01499308 Iteration 33 RMS(Cart)= 0.00000309 RMS(Int)= 0.01499034 Iteration 34 RMS(Cart)= 0.00000308 RMS(Int)= 0.01498759 Iteration 35 RMS(Cart)= 0.00000308 RMS(Int)= 0.01498485 Iteration 36 RMS(Cart)= 0.00000308 RMS(Int)= 0.01498211 Iteration 37 RMS(Cart)= 0.00000307 RMS(Int)= 0.01497938 Iteration 38 RMS(Cart)= 0.00000307 RMS(Int)= 0.01497664 Iteration 39 RMS(Cart)= 0.00000307 RMS(Int)= 0.01497392 Iteration 40 RMS(Cart)= 0.00000306 RMS(Int)= 0.01497119 Iteration 41 RMS(Cart)= 0.00000306 RMS(Int)= 0.01496847 Iteration 42 RMS(Cart)= 0.00000306 RMS(Int)= 0.01496574 Iteration 43 RMS(Cart)= 0.00000305 RMS(Int)= 0.01496303 Iteration 44 RMS(Cart)= 0.00000305 RMS(Int)= 0.01496031 Iteration 45 RMS(Cart)= 0.00000305 RMS(Int)= 0.01495760 Iteration 46 RMS(Cart)= 0.00000304 RMS(Int)= 0.01495489 Iteration 47 RMS(Cart)= 0.00000304 RMS(Int)= 0.01495218 Iteration 48 RMS(Cart)= 0.00000304 RMS(Int)= 0.01494948 Iteration 49 RMS(Cart)= 0.00000303 RMS(Int)= 0.01494678 Iteration 50 RMS(Cart)= 0.00000303 RMS(Int)= 0.01494408 Iteration 51 RMS(Cart)= 0.00000303 RMS(Int)= 0.01494139 Iteration 52 RMS(Cart)= 0.00000303 RMS(Int)= 0.01493870 Iteration 53 RMS(Cart)= 0.00000302 RMS(Int)= 0.01493601 New curvilinear step failed, DQL= 7.01D+00 SP=-4.66D-02. ITry= 1 IFail=1 DXMaxC= 1.15D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00169432 RMS(Int)= 0.01357238 Iteration 2 RMS(Cart)= 0.00000168 RMS(Int)= 0.01357088 Iteration 3 RMS(Cart)= 0.00000168 RMS(Int)= 0.01356938 Iteration 4 RMS(Cart)= 0.00000168 RMS(Int)= 0.01356788 Iteration 5 RMS(Cart)= 0.00000168 RMS(Int)= 0.01356639 Iteration 6 RMS(Cart)= 0.00000168 RMS(Int)= 0.01356489 Iteration 7 RMS(Cart)= 0.00000168 RMS(Int)= 0.01356340 Iteration 8 RMS(Cart)= 0.00000168 RMS(Int)= 0.01356191 Iteration 9 RMS(Cart)= 0.00000168 RMS(Int)= 0.01356042 Iteration 10 RMS(Cart)= 0.00000167 RMS(Int)= 0.01355893 Iteration 11 RMS(Cart)= 0.00000167 RMS(Int)= 0.01355744 Iteration 12 RMS(Cart)= 0.00000167 RMS(Int)= 0.01355595 Iteration 13 RMS(Cart)= 0.00000167 RMS(Int)= 0.01355447 Iteration 14 RMS(Cart)= 0.00000167 RMS(Int)= 0.01355298 Iteration 15 RMS(Cart)= 0.00000167 RMS(Int)= 0.01355150 Iteration 16 RMS(Cart)= 0.00000167 RMS(Int)= 0.01355002 Iteration 17 RMS(Cart)= 0.00000166 RMS(Int)= 0.01354853 Iteration 18 RMS(Cart)= 0.00000166 RMS(Int)= 0.01354705 Iteration 19 RMS(Cart)= 0.00000166 RMS(Int)= 0.01354557 Iteration 20 RMS(Cart)= 0.00000166 RMS(Int)= 0.01354410 Iteration 21 RMS(Cart)= 0.00000166 RMS(Int)= 0.01354262 Iteration 22 RMS(Cart)= 0.00000166 RMS(Int)= 0.01354114 Iteration 23 RMS(Cart)= 0.00000166 RMS(Int)= 0.01353967 Iteration 24 RMS(Cart)= 0.00000166 RMS(Int)= 0.01353820 Iteration 25 RMS(Cart)= 0.00000165 RMS(Int)= 0.01353672 Iteration 26 RMS(Cart)= 0.00000165 RMS(Int)= 0.01353525 Iteration 27 RMS(Cart)= 0.00000165 RMS(Int)= 0.01353378 Iteration 28 RMS(Cart)= 0.00000165 RMS(Int)= 0.01353232 Iteration 29 RMS(Cart)= 0.00000165 RMS(Int)= 0.01353085 Iteration 30 RMS(Cart)= 0.00000165 RMS(Int)= 0.01352938 Iteration 31 RMS(Cart)= 0.00000165 RMS(Int)= 0.01352792 Iteration 32 RMS(Cart)= 0.00000165 RMS(Int)= 0.01352645 Iteration 33 RMS(Cart)= 0.00000164 RMS(Int)= 0.01352499 Iteration 34 RMS(Cart)= 0.00000164 RMS(Int)= 0.01352353 Iteration 35 RMS(Cart)= 0.00000164 RMS(Int)= 0.01352207 Iteration 36 RMS(Cart)= 0.00000164 RMS(Int)= 0.01352061 Iteration 37 RMS(Cart)= 0.00000164 RMS(Int)= 0.01351915 Iteration 38 RMS(Cart)= 0.00000164 RMS(Int)= 0.01351769 Iteration 39 RMS(Cart)= 0.00000164 RMS(Int)= 0.01351624 Iteration 40 RMS(Cart)= 0.00000163 RMS(Int)= 0.01351478 Iteration 41 RMS(Cart)= 0.00000163 RMS(Int)= 0.01351333 Iteration 42 RMS(Cart)= 0.00000163 RMS(Int)= 0.01351187 Iteration 43 RMS(Cart)= 0.00000163 RMS(Int)= 0.01351042 Iteration 44 RMS(Cart)= 0.00000163 RMS(Int)= 0.01350897 Iteration 45 RMS(Cart)= 0.00000163 RMS(Int)= 0.01350752 Iteration 46 RMS(Cart)= 0.00000163 RMS(Int)= 0.01350608 Iteration 47 RMS(Cart)= 0.00000163 RMS(Int)= 0.01350463 Iteration 48 RMS(Cart)= 0.00000162 RMS(Int)= 0.01350318 Iteration 49 RMS(Cart)= 0.00000162 RMS(Int)= 0.01350174 Iteration 50 RMS(Cart)= 0.00000162 RMS(Int)= 0.01350029 Iteration 51 RMS(Cart)= 0.00000162 RMS(Int)= 0.01349885 Iteration 52 RMS(Cart)= 0.00000162 RMS(Int)= 0.01349741 Iteration 53 RMS(Cart)= 0.00000162 RMS(Int)= 0.01349597 Iteration 54 RMS(Cart)= 0.00000162 RMS(Int)= 0.01349453 Iteration 55 RMS(Cart)= 0.00000162 RMS(Int)= 0.01349309 Iteration 56 RMS(Cart)= 0.00000161 RMS(Int)= 0.01349166 Iteration 57 RMS(Cart)= 0.00000161 RMS(Int)= 0.01349022 Iteration 58 RMS(Cart)= 0.00000161 RMS(Int)= 0.01348879 Iteration 59 RMS(Cart)= 0.00000161 RMS(Int)= 0.01348735 Iteration 60 RMS(Cart)= 0.00000161 RMS(Int)= 0.01348592 Iteration 61 RMS(Cart)= 0.00000161 RMS(Int)= 0.01348449 Iteration 62 RMS(Cart)= 0.00000161 RMS(Int)= 0.01348306 Iteration 63 RMS(Cart)= 0.00000161 RMS(Int)= 0.01348163 Iteration 64 RMS(Cart)= 0.00000160 RMS(Int)= 0.01348020 Iteration 65 RMS(Cart)= 0.00000160 RMS(Int)= 0.01347878 Iteration 66 RMS(Cart)= 0.00000160 RMS(Int)= 0.01347735 Iteration 67 RMS(Cart)= 0.00000160 RMS(Int)= 0.01347593 Iteration 68 RMS(Cart)= 0.00000160 RMS(Int)= 0.01347450 Iteration 69 RMS(Cart)= 0.00000160 RMS(Int)= 0.01347308 Iteration 70 RMS(Cart)= 0.00000160 RMS(Int)= 0.01347166 Iteration 71 RMS(Cart)= 0.00000160 RMS(Int)= 0.01347024 Iteration 72 RMS(Cart)= 0.00000159 RMS(Int)= 0.01346882 Iteration 73 RMS(Cart)= 0.00000159 RMS(Int)= 0.01346740 Iteration 74 RMS(Cart)= 0.00000159 RMS(Int)= 0.01346598 Iteration 75 RMS(Cart)= 0.00000159 RMS(Int)= 0.01346457 Iteration 76 RMS(Cart)= 0.00000159 RMS(Int)= 0.01346315 Iteration 77 RMS(Cart)= 0.00000159 RMS(Int)= 0.01346174 Iteration 78 RMS(Cart)= 0.00000159 RMS(Int)= 0.01346033 Iteration 79 RMS(Cart)= 0.00000159 RMS(Int)= 0.01345892 Iteration 80 RMS(Cart)= 0.00000158 RMS(Int)= 0.01345751 Iteration 81 RMS(Cart)= 0.00000158 RMS(Int)= 0.01345610 Iteration 82 RMS(Cart)= 0.00000158 RMS(Int)= 0.01345469 Iteration 83 RMS(Cart)= 0.00000158 RMS(Int)= 0.01345328 Iteration 84 RMS(Cart)= 0.00000158 RMS(Int)= 0.01345187 Iteration 85 RMS(Cart)= 0.00000158 RMS(Int)= 0.01345047 Iteration 86 RMS(Cart)= 0.00000158 RMS(Int)= 0.01344907 Iteration 87 RMS(Cart)= 0.00000158 RMS(Int)= 0.01344766 Iteration 88 RMS(Cart)= 0.00000157 RMS(Int)= 0.01344626 Iteration 89 RMS(Cart)= 0.00000157 RMS(Int)= 0.01344486 Iteration 90 RMS(Cart)= 0.00000157 RMS(Int)= 0.01344346 Iteration 91 RMS(Cart)= 0.00000157 RMS(Int)= 0.01344206 Iteration 92 RMS(Cart)= 0.00000157 RMS(Int)= 0.01344067 Iteration 93 RMS(Cart)= 0.00000157 RMS(Int)= 0.01343927 Iteration 94 RMS(Cart)= 0.00000157 RMS(Int)= 0.01343787 Iteration 95 RMS(Cart)= 0.00000157 RMS(Int)= 0.01343648 Iteration 96 RMS(Cart)= 0.00000157 RMS(Int)= 0.01343509 Iteration 97 RMS(Cart)= 0.00000156 RMS(Int)= 0.01343369 Iteration 98 RMS(Cart)= 0.00000156 RMS(Int)= 0.01343230 Iteration 99 RMS(Cart)= 0.00000156 RMS(Int)= 0.01343091 Iteration100 RMS(Cart)= 0.00000156 RMS(Int)= 0.01342952 New curvilinear step not converged. ITry= 2 IFail=1 DXMaxC= 1.04D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00150606 RMS(Int)= 0.01206486 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.01206432 ITry= 3 IFail=0 DXMaxC= 8.44D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89897 -0.00006 0.00000 -0.00080 -0.00006 2.89891 R2 2.87695 -0.00027 0.00000 -0.00071 -0.00006 2.87689 R3 2.11324 0.00001 0.00000 0.00029 0.00003 2.11326 R4 2.11333 0.00000 0.00000 -0.00036 -0.00003 2.11330 R5 2.83452 -0.00021 0.00000 0.00292 0.00023 2.83475 R6 2.11421 -0.00003 0.00000 -0.00057 -0.00004 2.11416 R7 2.87468 -0.00048 0.00000 0.00119 0.00010 2.87477 R8 2.89827 -0.00025 0.00000 0.00432 0.00035 2.89861 R9 2.83387 0.00016 0.00000 -0.00035 -0.00003 2.83384 R10 2.13260 -0.00001 0.00000 -0.00043 -0.00003 2.13256 R11 2.93360 0.00015 0.00000 -0.00011 -0.00001 2.93359 R12 2.11923 0.00002 0.00000 -0.00102 -0.00008 2.11915 R13 2.11574 -0.00004 0.00000 0.00134 0.00011 2.11585 R14 2.53428 0.00000 0.00000 0.00163 0.00013 2.53441 R15 2.06485 0.00000 0.00000 -0.00023 -0.00002 2.06483 R16 2.06695 -0.00001 0.00000 0.00024 0.00002 2.06697 R17 2.62255 0.00008 0.00000 -0.00088 -0.00007 2.62248 R18 2.87009 0.00017 0.00000 -0.00115 -0.00009 2.87000 R19 2.31079 0.00004 0.00000 0.00020 0.00002 2.31080 R20 2.64002 -0.00020 0.00000 -0.00029 -0.00002 2.64001 R21 2.81810 -0.00022 0.00000 0.00153 0.00013 2.81823 R22 2.30257 0.00001 0.00000 -0.00009 0.00000 2.30257 R23 3.31206 0.00043 0.00000 0.00714 0.00057 3.31263 R24 2.12168 -0.00003 0.00000 -0.00127 -0.00010 2.12158 R25 2.20156 -0.00005 0.00000 -0.00181 -0.00014 2.20142 A1 1.85798 -0.00015 0.00000 -0.00016 -0.00001 1.85797 A2 1.92087 0.00003 0.00000 0.00053 0.00004 1.92092 A3 1.92770 0.00013 0.00000 0.00130 0.00010 1.92781 A4 1.93980 0.00003 0.00000 -0.00317 -0.00025 1.93955 A5 1.93624 0.00001 0.00000 0.00187 0.00015 1.93639 A6 1.88182 -0.00004 0.00000 -0.00034 -0.00003 1.88179 A7 1.86879 0.00006 0.00000 -0.00271 -0.00022 1.86858 A8 1.95996 -0.00001 0.00000 0.00024 0.00002 1.95998 A9 1.82931 0.00006 0.00000 0.00876 0.00070 1.83001 A10 1.96234 -0.00005 0.00000 0.00455 0.00036 1.96271 A11 1.91111 -0.00005 0.00000 -0.00823 -0.00066 1.91045 A12 1.92668 0.00001 0.00000 -0.00261 -0.00021 1.92647 A13 1.94390 -0.00026 0.00000 0.00932 0.00075 1.94464 A14 1.88278 0.00004 0.00000 -0.00369 -0.00029 1.88248 A15 1.96050 0.00008 0.00000 -0.01028 -0.00082 1.95967 A16 1.90412 0.00005 0.00000 -0.00185 -0.00015 1.90398 A17 1.90731 0.00016 0.00000 -0.00175 -0.00014 1.90717 A18 1.86262 -0.00006 0.00000 0.00833 0.00067 1.86329 A19 1.93975 0.00030 0.00000 -0.00168 -0.00014 1.93962 A20 1.91982 -0.00010 0.00000 0.00510 0.00041 1.92022 A21 1.86923 -0.00005 0.00000 0.00713 0.00057 1.86980 A22 1.92968 -0.00006 0.00000 -0.00277 -0.00022 1.92945 A23 1.87330 0.00007 0.00000 -0.00283 -0.00023 1.87308 A24 1.96728 -0.00005 0.00000 -0.00095 -0.00008 1.96720 A25 2.10075 0.00001 0.00000 0.00107 0.00009 2.10083 A26 2.21506 0.00004 0.00000 0.00001 0.00000 2.21506 A27 1.99758 0.00003 0.00000 0.00234 0.00019 1.99777 A28 2.08312 -0.00003 0.00000 -0.00106 -0.00008 2.08304 A29 2.20207 -0.00001 0.00000 -0.00125 -0.00010 2.20197 A30 2.03283 -0.00005 0.00000 0.00118 0.00009 2.03292 A31 2.01970 -0.00010 0.00000 0.00051 0.00004 2.01974 A32 2.22881 0.00013 0.00000 -0.00261 -0.00021 2.22860 A33 1.88112 0.00020 0.00000 -0.00197 -0.00016 1.88096 A34 1.87197 0.00005 0.00000 -0.00084 -0.00007 1.87190 A35 2.03415 -0.00002 0.00000 0.00051 0.00004 2.03420 A36 2.37598 -0.00004 0.00000 0.00036 0.00003 2.37601 A37 1.99042 -0.00025 0.00000 -0.00100 -0.00008 1.99034 A38 2.03610 0.00034 0.00000 0.00355 0.00028 2.03638 A39 1.90092 0.00005 0.00000 0.00718 0.00057 1.90149 A40 1.80564 0.00003 0.00000 -0.01124 -0.00090 1.80474 A41 1.88044 0.00002 0.00000 0.00276 0.00022 1.88066 A42 1.83875 -0.00022 0.00000 -0.00182 -0.00015 1.83861 A43 3.13951 0.00059 0.00000 0.00517 0.00041 3.13993 A44 1.61173 -0.00039 0.00000 -0.00135 -0.00011 1.61162 A45 1.58737 0.00021 0.00000 0.00100 0.00008 1.58745 A46 1.53120 0.00000 0.00000 -0.00196 -0.00016 1.53104 A47 1.55234 0.00033 0.00000 0.00367 0.00029 1.55263 A48 1.82872 0.00029 0.00000 0.02416 0.00193 1.83065 A49 3.86943 0.00023 0.00000 -0.00445 -0.00036 3.86907 A50 4.13300 0.00004 0.00000 0.00896 0.00072 4.13371 D1 -1.16738 -0.00001 0.00000 -0.01441 -0.00115 -1.16854 D2 2.95372 0.00002 0.00000 -0.01839 -0.00147 2.95225 D3 0.86168 -0.00002 0.00000 -0.02084 -0.00167 0.86001 D4 0.93652 -0.00005 0.00000 -0.01802 -0.00144 0.93508 D5 -1.22556 -0.00002 0.00000 -0.02200 -0.00176 -1.22732 D6 2.96558 -0.00006 0.00000 -0.02445 -0.00196 2.96362 D7 3.01236 -0.00001 0.00000 -0.01730 -0.00138 3.01098 D8 0.85028 0.00003 0.00000 -0.02128 -0.00170 0.84858 D9 -1.24176 -0.00001 0.00000 -0.02373 -0.00190 -1.24366 D10 0.27476 -0.00011 0.00000 0.02405 0.00192 0.27668 D11 2.34185 -0.00005 0.00000 0.03509 0.00281 2.34466 D12 -1.81692 -0.00007 0.00000 0.02529 0.00202 -1.81490 D13 0.25017 -0.00001 0.00000 0.03633 0.00291 0.25308 D14 2.37269 -0.00004 0.00000 0.02657 0.00213 2.37482 D15 -1.84340 0.00002 0.00000 0.03762 0.00301 -1.84039 D16 1.03737 0.00001 0.00000 0.00351 0.00028 1.03765 D17 -2.08978 0.00004 0.00000 -0.00571 -0.00046 -2.09024 D18 -3.08520 0.00000 0.00000 0.00484 0.00039 -3.08481 D19 0.07084 0.00003 0.00000 -0.00438 -0.00035 0.07049 D20 -0.93673 -0.00006 0.00000 -0.00132 -0.00011 -0.93684 D21 2.21930 -0.00003 0.00000 -0.01054 -0.00084 2.21846 D22 2.90338 0.00003 0.00000 0.03149 0.00252 2.90590 D23 -1.27487 0.00014 0.00000 0.01797 0.00144 -1.27343 D24 0.80253 0.00013 0.00000 0.02346 0.00188 0.80440 D25 -1.38018 0.00010 0.00000 0.02910 0.00233 -1.37785 D26 0.72475 0.00021 0.00000 0.01558 0.00125 0.72600 D27 2.80215 0.00020 0.00000 0.02107 0.00169 2.80384 D28 0.78926 0.00001 0.00000 0.02739 0.00219 0.79145 D29 2.89419 0.00012 0.00000 0.01387 0.00111 2.89530 D30 -1.31160 0.00011 0.00000 0.01936 0.00155 -1.31005 D31 0.73134 0.00002 0.00000 -0.02524 -0.00202 0.72932 D32 -1.36600 0.00001 0.00000 -0.03495 -0.00280 -1.36880 D33 2.88153 -0.00002 0.00000 -0.03420 -0.00274 2.87879 D34 2.82046 -0.00005 0.00000 -0.02431 -0.00195 2.81852 D35 0.72312 -0.00007 0.00000 -0.03402 -0.00272 0.72040 D36 -1.31253 -0.00009 0.00000 -0.03327 -0.00266 -1.31519 D37 -1.41477 -0.00005 0.00000 -0.02235 -0.00179 -1.41656 D38 2.77108 -0.00007 0.00000 -0.03206 -0.00257 2.76851 D39 0.73542 -0.00010 0.00000 -0.03131 -0.00250 0.73292 D40 -0.94924 0.00000 0.00000 0.01609 0.00129 -0.94795 D41 2.22127 0.00000 0.00000 0.01525 0.00122 2.22249 D42 -3.02566 0.00008 0.00000 0.01612 0.00129 -3.02437 D43 0.14485 0.00008 0.00000 0.01528 0.00122 0.14607 D44 1.22703 0.00004 0.00000 0.00817 0.00065 1.22768 D45 -1.88564 0.00004 0.00000 0.00732 0.00059 -1.88506 D46 -1.32402 -0.00022 0.00000 -0.00010 -0.00018 -1.32420 D47 0.94539 0.00006 0.00000 0.01085 0.00087 0.94626 D48 -0.88429 -0.00023 0.00000 -0.01335 -0.00107 -0.88536 D49 2.79261 -0.00006 0.00000 -0.00362 -0.00046 2.79215 D50 -1.22116 0.00022 0.00000 0.00733 0.00059 -1.22058 D51 -3.05084 -0.00007 0.00000 -0.01687 -0.00135 -3.05219 D52 0.73590 -0.00016 0.00000 -0.00513 -0.00059 0.73531 D53 3.00531 0.00012 0.00000 0.00582 0.00047 3.00577 D54 1.17563 -0.00017 0.00000 -0.01838 -0.00147 1.17416 D55 0.03633 0.00010 0.00000 -0.00653 -0.00052 0.03580 D56 -3.13650 0.00010 0.00000 -0.00560 -0.00045 -3.13695 D57 -3.12085 0.00008 0.00000 0.00343 0.00027 -3.12058 D58 -0.01049 0.00007 0.00000 0.00436 0.00035 -0.01014 D59 -0.41296 0.00039 0.00000 0.01994 0.00160 -0.41137 D60 2.66847 0.00010 0.00000 0.00477 0.00038 2.66886 D61 2.91510 -0.00017 0.00000 0.01286 0.00120 2.91631 D62 0.64563 -0.00043 0.00000 0.00208 0.00017 0.64580 D63 2.47536 -0.00016 0.00000 0.02616 0.00209 2.47745 D64 -0.15798 0.00018 0.00000 0.03000 0.00257 -0.15541 D65 -2.42745 -0.00008 0.00000 0.01921 0.00154 -2.42592 D66 -0.59773 0.00019 0.00000 0.04329 0.00346 -0.59426 D67 -0.13682 -0.00023 0.00000 -0.03482 -0.00279 -0.13960 D68 3.04668 -0.00012 0.00000 -0.03532 -0.00283 3.04386 D69 2.75850 0.00029 0.00000 0.02902 0.00232 2.76083 D70 0.52921 -0.00001 0.00000 0.03358 0.00269 0.53190 D71 -1.41240 0.00022 0.00000 0.03946 0.00316 -1.40924 D72 -0.43720 0.00016 0.00000 0.02966 0.00237 -0.43482 D73 -2.66649 -0.00014 0.00000 0.03422 0.00274 -2.66375 D74 1.67508 0.00008 0.00000 0.04010 0.00321 1.67829 D75 0.29279 -0.00020 0.00000 -0.01527 -0.00122 0.29157 D76 -2.85040 0.00026 0.00000 -0.01129 -0.00090 -2.85130 D77 1.89155 -0.00007 0.00000 -0.01342 -0.00107 1.89047 D78 2.49325 -0.00027 0.00000 -0.02316 -0.00185 2.49140 D79 -0.64993 0.00019 0.00000 -0.01918 -0.00154 -0.65147 D80 -2.19117 -0.00014 0.00000 -0.02131 -0.00171 -2.19288 D81 -1.81784 -0.00032 0.00000 -0.02529 -0.00202 -1.81987 D82 1.32216 0.00014 0.00000 -0.02131 -0.00171 1.32045 D83 -0.21908 -0.00019 0.00000 -0.02344 -0.00188 -0.22096 Item Value Threshold Converged? Maximum Force 0.000594 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.008442 0.001800 NO RMS Displacement 0.001507 0.001200 NO Predicted change in Energy=-8.791872D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.788605 -0.809920 1.474347 2 6 0 -0.690254 -1.375526 0.051785 3 6 0 -0.947428 1.148478 -0.104776 4 6 0 -0.703936 0.704434 1.343094 5 1 0 -1.754526 -1.120378 1.944649 6 1 0 0.043376 -1.203288 2.109715 7 1 0 -1.493699 1.189284 1.974559 8 1 0 0.287882 1.075711 1.706530 9 6 0 -1.931814 -0.953260 -0.676553 10 6 0 -2.071840 0.379422 -0.731726 11 1 0 -1.213295 2.245123 -0.090368 12 1 0 -0.547397 -2.485115 0.045067 13 1 0 -2.615481 -1.702361 -1.083189 14 1 0 -2.895037 0.922907 -1.204335 15 6 0 1.567473 0.871644 -1.845595 16 8 0 1.727162 -0.332467 -2.516773 17 6 0 0.996522 -1.304302 -1.828735 18 6 0 0.517315 -0.682220 -0.560874 19 6 0 0.323308 1.007497 -0.985267 20 1 0 1.364851 -0.708306 0.174950 21 1 0 0.956510 1.588303 -0.198622 22 8 0 2.483556 1.672485 -1.967022 23 8 0 0.939281 -2.407781 -2.342277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534036 0.000000 3 C 2.520750 2.541898 0.000000 4 C 1.522387 2.448243 1.533881 0.000000 5 H 1.118289 2.186483 3.162160 2.189873 0.000000 6 H 1.118313 2.191565 3.378826 2.187598 1.807367 7 H 2.178115 3.304668 2.150281 1.121407 2.324535 8 H 2.183653 3.115043 2.193654 1.119659 3.008478 9 C 2.440050 1.500085 2.390240 2.886972 2.632500 10 C 2.815668 2.366963 1.499605 2.506326 3.084327 11 H 3.458610 3.660994 1.128504 2.165175 3.969990 12 H 2.215243 1.118768 3.658617 3.447114 2.632124 13 H 3.267250 2.258647 3.444848 3.915803 3.201211 14 H 3.822968 3.423696 2.247909 3.367202 3.923248 15 C 4.404632 3.707715 3.071126 3.918545 5.419389 16 O 4.741950 3.678228 3.894144 4.678031 5.713776 17 C 3.787010 2.527181 3.573110 4.121538 4.673384 18 C 2.421541 1.521265 2.388505 2.653179 3.410409 19 C 3.254084 2.789549 1.552389 2.562878 4.174884 20 H 2.517168 2.164211 2.978679 2.764104 3.610007 21 H 3.405250 3.399826 1.956332 2.432117 4.390931 22 O 5.358395 4.841387 3.938807 4.696179 6.408010 23 O 4.483902 3.074487 4.605764 5.095881 5.224149 6 7 8 9 10 6 H 0.000000 7 H 2.846975 0.000000 8 H 2.327268 1.805206 0.000000 9 C 3.424497 3.436689 3.837038 0.000000 10 C 3.879807 2.883418 3.463842 1.341154 0.000000 11 H 4.279150 2.336096 2.617232 3.330095 2.151575 12 H 2.500973 4.256716 4.017167 2.187218 3.336601 13 H 4.184882 4.355436 4.891803 1.092660 2.180113 14 H 4.913034 3.484261 4.315954 2.174018 1.093795 15 C 4.719395 4.905634 3.781084 4.116059 3.837654 16 O 4.999786 5.732515 4.678759 4.142450 4.257416 17 C 4.053404 5.184999 4.320271 3.166371 3.667861 18 C 2.761915 3.738332 2.878209 2.466795 2.803569 19 C 3.813771 3.477806 2.692895 3.004238 2.489075 20 H 2.394707 3.874371 2.586178 3.413658 3.716996 21 H 3.735667 3.299312 2.083127 3.876903 3.304013 22 O 5.553768 5.620330 4.321124 5.296729 4.893833 23 O 4.698264 6.123181 5.380695 3.624011 4.407860 11 12 13 14 15 11 H 0.000000 12 H 4.778798 0.000000 13 H 4.305165 2.482466 0.000000 14 H 2.411935 4.322850 2.642888 0.000000 15 C 3.563697 4.394896 4.970298 4.508640 0.000000 16 O 4.601923 4.046052 4.773921 4.966203 1.387754 17 C 4.528094 2.699841 3.709563 4.527093 2.249669 18 C 3.433034 2.179726 3.335853 3.825523 2.273287 19 C 2.166497 3.744070 3.998675 3.226901 1.518739 20 H 3.929373 2.613544 4.291166 4.765493 2.572916 21 H 2.269623 4.349006 4.936603 4.035918 1.897208 22 O 4.185267 5.524565 6.178263 5.483870 1.222825 23 O 5.599482 2.813469 3.836568 5.204843 3.375788 16 17 18 19 20 16 O 0.000000 17 C 1.397031 0.000000 18 C 2.326284 1.491341 0.000000 19 C 2.472209 2.551289 1.752967 0.000000 20 H 2.741878 2.122647 1.122691 2.318382 0.000000 21 H 3.107585 3.320548 2.340811 1.164943 2.362352 22 O 2.212282 3.330414 3.374610 2.464290 3.392301 23 O 2.226687 1.218469 2.515753 3.726262 3.066881 21 22 23 21 H 0.000000 22 O 2.337990 0.000000 23 O 4.534782 4.378833 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.191177 -0.250023 -1.191540 2 6 0 1.198276 -1.104375 -0.393105 3 6 0 1.182953 1.249604 0.565952 4 6 0 1.978550 1.189504 -0.744087 5 1 0 3.237922 -0.585613 -0.985930 6 1 0 2.006218 -0.359011 -2.289054 7 1 0 2.967615 1.682159 -0.552791 8 1 0 1.462396 1.777902 -1.544718 9 6 0 1.626729 -1.050025 1.043463 10 6 0 1.640024 0.198530 1.532981 11 1 0 1.346176 2.268171 1.023556 12 1 0 1.132671 -2.152021 -0.780114 13 1 0 1.899370 -1.965720 1.573628 14 1 0 1.920083 0.490422 2.549226 15 6 0 -1.839850 0.961474 0.106103 16 8 0 -2.354444 -0.326354 0.156640 17 6 0 -1.312141 -1.213319 -0.123705 18 6 0 -0.139267 -0.396881 -0.550192 19 6 0 -0.344959 1.102755 0.333933 20 1 0 -0.284411 -0.127263 -1.630319 21 1 0 -0.321128 1.935801 -0.480045 22 8 0 -2.638337 1.841064 -0.183794 23 8 0 -1.564201 -2.400747 -0.018127 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3237555 0.7906772 0.6146954 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.1690520597 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\endo_am1_optfreq no eigen v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000658 0.000101 -0.000213 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.198795271257E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 0.9996 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 0.000104485 0.000175772 0.000069399 2 6 0.000281753 0.000414699 -0.000034669 3 6 -0.031478286 0.041905889 -0.052414213 4 6 -0.000236875 -0.000358546 -0.000576041 5 1 -0.000000918 0.000018248 0.000033589 6 1 -0.000009281 0.000031976 0.000038720 7 1 -0.000066956 -0.000014169 -0.000051303 8 1 0.000003201 -0.000157527 -0.000004742 9 6 0.000184727 -0.000198842 -0.000057132 10 6 -0.000122119 -0.000261466 0.000180902 11 1 0.000011770 -0.000015099 0.000098020 12 1 -0.000013612 0.000024416 0.000082483 13 1 0.000038714 -0.000014108 -0.000044867 14 1 -0.000008561 -0.000004373 0.000052651 15 6 -0.032862808 0.043250891 -0.054399196 16 8 0.000504415 -0.000467608 0.000676820 17 6 -0.000352084 0.000178026 -0.000096701 18 6 -0.001063856 -0.000619540 0.000009338 19 6 0.065160707 -0.084057432 0.106803793 20 1 0.000184466 0.000014094 -0.000262995 21 1 -0.000289118 0.000197055 -0.000023448 22 8 0.000124937 -0.000069784 -0.000032658 23 8 -0.000094700 0.000027427 -0.000047749 ------------------------------------------------------------------- Cartesian Forces: Max 0.106803793 RMS 0.022239367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000573549 RMS 0.000153785 Search for a saddle point. Step number 39 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 35 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02292 0.00389 0.00673 0.01059 0.01170 Eigenvalues --- 0.01454 0.01942 0.02308 0.02696 0.02767 Eigenvalues --- 0.03259 0.03368 0.03585 0.04154 0.04257 Eigenvalues --- 0.04378 0.04478 0.04632 0.04704 0.05257 Eigenvalues --- 0.06075 0.06417 0.06652 0.07030 0.07869 Eigenvalues --- 0.08655 0.09162 0.09843 0.10223 0.10606 Eigenvalues --- 0.10837 0.12049 0.13805 0.14305 0.17169 Eigenvalues --- 0.18030 0.20026 0.21687 0.25673 0.26471 Eigenvalues --- 0.28068 0.28377 0.29994 0.30813 0.31133 Eigenvalues --- 0.31676 0.32352 0.33124 0.33787 0.34248 Eigenvalues --- 0.36109 0.36331 0.36729 0.37521 0.38867 Eigenvalues --- 0.39427 0.41627 0.42328 0.52682 0.58209 Eigenvalues --- 0.71365 1.18281 1.19258 Eigenvectors required to have negative eigenvalues: D46 D61 D49 D52 D64 1 -0.38486 0.34422 -0.33177 -0.31975 0.25467 A43 D66 D60 D76 A47 1 -0.23505 -0.18229 0.17306 -0.14818 -0.13384 RFO step: Lambda0=3.060590244D-06 Lambda=-5.82409094D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047344 RMS(Int)= 0.00418714 Iteration 2 RMS(Cart)= 0.00000208 RMS(Int)= 0.00418509 Iteration 3 RMS(Cart)= 0.00000208 RMS(Int)= 0.00418305 Iteration 4 RMS(Cart)= 0.00000207 RMS(Int)= 0.00418102 Iteration 5 RMS(Cart)= 0.00000207 RMS(Int)= 0.00417898 Iteration 6 RMS(Cart)= 0.00000207 RMS(Int)= 0.00417694 Iteration 7 RMS(Cart)= 0.00000207 RMS(Int)= 0.00417491 Iteration 8 RMS(Cart)= 0.00000207 RMS(Int)= 0.00417288 Iteration 9 RMS(Cart)= 0.00000206 RMS(Int)= 0.00417085 Iteration 10 RMS(Cart)= 0.00000206 RMS(Int)= 0.00416883 Iteration 11 RMS(Cart)= 0.00000206 RMS(Int)= 0.00416681 Iteration 12 RMS(Cart)= 0.00000206 RMS(Int)= 0.00416478 Iteration 13 RMS(Cart)= 0.00000206 RMS(Int)= 0.00416276 Iteration 14 RMS(Cart)= 0.00000205 RMS(Int)= 0.00416075 Iteration 15 RMS(Cart)= 0.00000205 RMS(Int)= 0.00415873 Iteration 16 RMS(Cart)= 0.00000205 RMS(Int)= 0.00415672 Iteration 17 RMS(Cart)= 0.00000205 RMS(Int)= 0.00415471 Iteration 18 RMS(Cart)= 0.00000204 RMS(Int)= 0.00415270 Iteration 19 RMS(Cart)= 0.00000204 RMS(Int)= 0.00415069 Iteration 20 RMS(Cart)= 0.00000204 RMS(Int)= 0.00414869 Iteration 21 RMS(Cart)= 0.00000204 RMS(Int)= 0.00414668 Iteration 22 RMS(Cart)= 0.00000204 RMS(Int)= 0.00414468 Iteration 23 RMS(Cart)= 0.00000203 RMS(Int)= 0.00414268 Iteration 24 RMS(Cart)= 0.00000203 RMS(Int)= 0.00414069 Iteration 25 RMS(Cart)= 0.00000203 RMS(Int)= 0.00413869 Iteration 26 RMS(Cart)= 0.00000203 RMS(Int)= 0.00413670 Iteration 27 RMS(Cart)= 0.00000203 RMS(Int)= 0.00413471 Iteration 28 RMS(Cart)= 0.00000202 RMS(Int)= 0.00413272 Iteration 29 RMS(Cart)= 0.00000202 RMS(Int)= 0.00413073 Iteration 30 RMS(Cart)= 0.00000202 RMS(Int)= 0.00412875 Iteration 31 RMS(Cart)= 0.00000202 RMS(Int)= 0.00412676 Iteration 32 RMS(Cart)= 0.00000202 RMS(Int)= 0.00412478 Iteration 33 RMS(Cart)= 0.00000201 RMS(Int)= 0.00412281 Iteration 34 RMS(Cart)= 0.00000201 RMS(Int)= 0.00412083 Iteration 35 RMS(Cart)= 0.00000201 RMS(Int)= 0.00411885 Iteration 36 RMS(Cart)= 0.00000201 RMS(Int)= 0.00411688 Iteration 37 RMS(Cart)= 0.00000201 RMS(Int)= 0.00411491 Iteration 38 RMS(Cart)= 0.00000200 RMS(Int)= 0.00411294 Iteration 39 RMS(Cart)= 0.00000200 RMS(Int)= 0.00411098 Iteration 40 RMS(Cart)= 0.00000200 RMS(Int)= 0.00410901 Iteration 41 RMS(Cart)= 0.00000200 RMS(Int)= 0.00410705 Iteration 42 RMS(Cart)= 0.00000200 RMS(Int)= 0.00410509 Iteration 43 RMS(Cart)= 0.00000199 RMS(Int)= 0.00410313 Iteration 44 RMS(Cart)= 0.00000199 RMS(Int)= 0.00410117 Iteration 45 RMS(Cart)= 0.00000199 RMS(Int)= 0.00409922 Iteration 46 RMS(Cart)= 0.00000199 RMS(Int)= 0.00409726 Iteration 47 RMS(Cart)= 0.00000199 RMS(Int)= 0.00409531 Iteration 48 RMS(Cart)= 0.00000198 RMS(Int)= 0.00409336 Iteration 49 RMS(Cart)= 0.00000198 RMS(Int)= 0.00409142 Iteration 50 RMS(Cart)= 0.00000198 RMS(Int)= 0.00408947 Iteration 51 RMS(Cart)= 0.00000198 RMS(Int)= 0.00408753 Iteration 52 RMS(Cart)= 0.00000198 RMS(Int)= 0.00408559 Iteration 53 RMS(Cart)= 0.00000197 RMS(Int)= 0.00408365 Iteration 54 RMS(Cart)= 0.00000197 RMS(Int)= 0.00408171 Iteration 55 RMS(Cart)= 0.00000197 RMS(Int)= 0.00407978 Iteration 56 RMS(Cart)= 0.00000197 RMS(Int)= 0.00407784 Iteration 57 RMS(Cart)= 0.00000197 RMS(Int)= 0.00407591 Iteration 58 RMS(Cart)= 0.00000196 RMS(Int)= 0.00407398 Iteration 59 RMS(Cart)= 0.00000196 RMS(Int)= 0.00407206 Iteration 60 RMS(Cart)= 0.00000196 RMS(Int)= 0.00407013 Iteration 61 RMS(Cart)= 0.00000196 RMS(Int)= 0.00406821 Iteration 62 RMS(Cart)= 0.00000196 RMS(Int)= 0.00406629 Iteration 63 RMS(Cart)= 0.00000195 RMS(Int)= 0.00406437 Iteration 64 RMS(Cart)= 0.00000195 RMS(Int)= 0.00406245 Iteration 65 RMS(Cart)= 0.00000195 RMS(Int)= 0.00406053 Iteration 66 RMS(Cart)= 0.00000195 RMS(Int)= 0.00405862 Iteration 67 RMS(Cart)= 0.00000195 RMS(Int)= 0.00405671 Iteration 68 RMS(Cart)= 0.00000194 RMS(Int)= 0.00405480 Iteration 69 RMS(Cart)= 0.00000194 RMS(Int)= 0.00405289 Iteration 70 RMS(Cart)= 0.00000194 RMS(Int)= 0.00405098 Iteration 71 RMS(Cart)= 0.00000194 RMS(Int)= 0.00404908 Iteration 72 RMS(Cart)= 0.00000194 RMS(Int)= 0.00404718 Iteration 73 RMS(Cart)= 0.00000193 RMS(Int)= 0.00404527 Iteration 74 RMS(Cart)= 0.00000193 RMS(Int)= 0.00404338 Iteration 75 RMS(Cart)= 0.00000193 RMS(Int)= 0.00404148 Iteration 76 RMS(Cart)= 0.00000193 RMS(Int)= 0.00403958 Iteration 77 RMS(Cart)= 0.00000193 RMS(Int)= 0.00403769 Iteration 78 RMS(Cart)= 0.00000192 RMS(Int)= 0.00403580 Iteration 79 RMS(Cart)= 0.00000192 RMS(Int)= 0.00403391 Iteration 80 RMS(Cart)= 0.00000192 RMS(Int)= 0.00403202 Iteration 81 RMS(Cart)= 0.00000192 RMS(Int)= 0.00403014 Iteration 82 RMS(Cart)= 0.00000192 RMS(Int)= 0.00402825 Iteration 83 RMS(Cart)= 0.00000192 RMS(Int)= 0.00402637 Iteration 84 RMS(Cart)= 0.00000191 RMS(Int)= 0.00402449 Iteration 85 RMS(Cart)= 0.00000191 RMS(Int)= 0.00402261 Iteration 86 RMS(Cart)= 0.00000191 RMS(Int)= 0.00402074 Iteration 87 RMS(Cart)= 0.00000191 RMS(Int)= 0.00401886 Iteration 88 RMS(Cart)= 0.00000191 RMS(Int)= 0.00401699 Iteration 89 RMS(Cart)= 0.00000190 RMS(Int)= 0.00401512 Iteration 90 RMS(Cart)= 0.00000190 RMS(Int)= 0.00401325 Iteration 91 RMS(Cart)= 0.00000190 RMS(Int)= 0.00401138 Iteration 92 RMS(Cart)= 0.00000190 RMS(Int)= 0.00400952 Iteration 93 RMS(Cart)= 0.00000190 RMS(Int)= 0.00400765 Iteration 94 RMS(Cart)= 0.00000189 RMS(Int)= 0.00400579 Iteration 95 RMS(Cart)= 0.00000189 RMS(Int)= 0.00400393 Iteration 96 RMS(Cart)= 0.00000189 RMS(Int)= 0.00400208 Iteration 97 RMS(Cart)= 0.00000189 RMS(Int)= 0.00400022 Iteration 98 RMS(Cart)= 0.00000189 RMS(Int)= 0.00399836 Iteration 99 RMS(Cart)= 0.00000189 RMS(Int)= 0.00399651 Iteration100 RMS(Cart)= 0.00000188 RMS(Int)= 0.00399466 New curvilinear step not converged. ITry= 1 IFail=1 DXMaxC= 5.08D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00042609 RMS(Int)= 0.00376855 Iteration 2 RMS(Cart)= 0.00000168 RMS(Int)= 0.00376690 Iteration 3 RMS(Cart)= 0.00000168 RMS(Int)= 0.00376525 Iteration 4 RMS(Cart)= 0.00000168 RMS(Int)= 0.00376361 Iteration 5 RMS(Cart)= 0.00000168 RMS(Int)= 0.00376196 Iteration 6 RMS(Cart)= 0.00000167 RMS(Int)= 0.00376031 Iteration 7 RMS(Cart)= 0.00000167 RMS(Int)= 0.00375867 Iteration 8 RMS(Cart)= 0.00000167 RMS(Int)= 0.00375703 Iteration 9 RMS(Cart)= 0.00000167 RMS(Int)= 0.00375539 Iteration 10 RMS(Cart)= 0.00000167 RMS(Int)= 0.00375375 Iteration 11 RMS(Cart)= 0.00000167 RMS(Int)= 0.00375211 Iteration 12 RMS(Cart)= 0.00000166 RMS(Int)= 0.00375048 Iteration 13 RMS(Cart)= 0.00000166 RMS(Int)= 0.00374884 Iteration 14 RMS(Cart)= 0.00000166 RMS(Int)= 0.00374721 Iteration 15 RMS(Cart)= 0.00000166 RMS(Int)= 0.00374558 Iteration 16 RMS(Cart)= 0.00000166 RMS(Int)= 0.00374395 Iteration 17 RMS(Cart)= 0.00000166 RMS(Int)= 0.00374232 Iteration 18 RMS(Cart)= 0.00000166 RMS(Int)= 0.00374070 Iteration 19 RMS(Cart)= 0.00000165 RMS(Int)= 0.00373907 Iteration 20 RMS(Cart)= 0.00000165 RMS(Int)= 0.00373745 Iteration 21 RMS(Cart)= 0.00000165 RMS(Int)= 0.00373583 Iteration 22 RMS(Cart)= 0.00000165 RMS(Int)= 0.00373421 Iteration 23 RMS(Cart)= 0.00000165 RMS(Int)= 0.00373259 Iteration 24 RMS(Cart)= 0.00000165 RMS(Int)= 0.00373097 Iteration 25 RMS(Cart)= 0.00000164 RMS(Int)= 0.00372935 Iteration 26 RMS(Cart)= 0.00000164 RMS(Int)= 0.00372774 Iteration 27 RMS(Cart)= 0.00000164 RMS(Int)= 0.00372613 Iteration 28 RMS(Cart)= 0.00000164 RMS(Int)= 0.00372451 Iteration 29 RMS(Cart)= 0.00000164 RMS(Int)= 0.00372290 Iteration 30 RMS(Cart)= 0.00000164 RMS(Int)= 0.00372129 Iteration 31 RMS(Cart)= 0.00000164 RMS(Int)= 0.00371969 Iteration 32 RMS(Cart)= 0.00000163 RMS(Int)= 0.00371808 Iteration 33 RMS(Cart)= 0.00000163 RMS(Int)= 0.00371648 Iteration 34 RMS(Cart)= 0.00000163 RMS(Int)= 0.00371487 Iteration 35 RMS(Cart)= 0.00000163 RMS(Int)= 0.00371327 Iteration 36 RMS(Cart)= 0.00000163 RMS(Int)= 0.00371167 Iteration 37 RMS(Cart)= 0.00000163 RMS(Int)= 0.00371007 Iteration 38 RMS(Cart)= 0.00000163 RMS(Int)= 0.00370848 Iteration 39 RMS(Cart)= 0.00000162 RMS(Int)= 0.00370688 Iteration 40 RMS(Cart)= 0.00000162 RMS(Int)= 0.00370529 Iteration 41 RMS(Cart)= 0.00000162 RMS(Int)= 0.00370369 Iteration 42 RMS(Cart)= 0.00000162 RMS(Int)= 0.00370210 Iteration 43 RMS(Cart)= 0.00000162 RMS(Int)= 0.00370051 Iteration 44 RMS(Cart)= 0.00000162 RMS(Int)= 0.00369892 Iteration 45 RMS(Cart)= 0.00000161 RMS(Int)= 0.00369734 Iteration 46 RMS(Cart)= 0.00000161 RMS(Int)= 0.00369575 Iteration 47 RMS(Cart)= 0.00000161 RMS(Int)= 0.00369417 Iteration 48 RMS(Cart)= 0.00000161 RMS(Int)= 0.00369258 Iteration 49 RMS(Cart)= 0.00000161 RMS(Int)= 0.00369100 Iteration 50 RMS(Cart)= 0.00000161 RMS(Int)= 0.00368942 Iteration 51 RMS(Cart)= 0.00000161 RMS(Int)= 0.00368784 Iteration 52 RMS(Cart)= 0.00000160 RMS(Int)= 0.00368627 Iteration 53 RMS(Cart)= 0.00000160 RMS(Int)= 0.00368469 Iteration 54 RMS(Cart)= 0.00000160 RMS(Int)= 0.00368312 Iteration 55 RMS(Cart)= 0.00000160 RMS(Int)= 0.00368155 Iteration 56 RMS(Cart)= 0.00000160 RMS(Int)= 0.00367997 Iteration 57 RMS(Cart)= 0.00000160 RMS(Int)= 0.00367840 Iteration 58 RMS(Cart)= 0.00000160 RMS(Int)= 0.00367684 Iteration 59 RMS(Cart)= 0.00000159 RMS(Int)= 0.00367527 Iteration 60 RMS(Cart)= 0.00000159 RMS(Int)= 0.00367370 Iteration 61 RMS(Cart)= 0.00000159 RMS(Int)= 0.00367214 Iteration 62 RMS(Cart)= 0.00000159 RMS(Int)= 0.00367058 Iteration 63 RMS(Cart)= 0.00000159 RMS(Int)= 0.00366901 Iteration 64 RMS(Cart)= 0.00000159 RMS(Int)= 0.00366745 Iteration 65 RMS(Cart)= 0.00000159 RMS(Int)= 0.00366589 Iteration 66 RMS(Cart)= 0.00000158 RMS(Int)= 0.00366434 Iteration 67 RMS(Cart)= 0.00000158 RMS(Int)= 0.00366278 Iteration 68 RMS(Cart)= 0.00000158 RMS(Int)= 0.00366123 Iteration 69 RMS(Cart)= 0.00000158 RMS(Int)= 0.00365967 Iteration 70 RMS(Cart)= 0.00000158 RMS(Int)= 0.00365812 Iteration 71 RMS(Cart)= 0.00000158 RMS(Int)= 0.00365657 Iteration 72 RMS(Cart)= 0.00000158 RMS(Int)= 0.00365502 Iteration 73 RMS(Cart)= 0.00000157 RMS(Int)= 0.00365347 Iteration 74 RMS(Cart)= 0.00000157 RMS(Int)= 0.00365193 Iteration 75 RMS(Cart)= 0.00000157 RMS(Int)= 0.00365038 Iteration 76 RMS(Cart)= 0.00000157 RMS(Int)= 0.00364884 Iteration 77 RMS(Cart)= 0.00000157 RMS(Int)= 0.00364730 Iteration 78 RMS(Cart)= 0.00000157 RMS(Int)= 0.00364576 Iteration 79 RMS(Cart)= 0.00000157 RMS(Int)= 0.00364422 Iteration 80 RMS(Cart)= 0.00000157 RMS(Int)= 0.00364268 Iteration 81 RMS(Cart)= 0.00000156 RMS(Int)= 0.00364114 Iteration 82 RMS(Cart)= 0.00000156 RMS(Int)= 0.00363961 Iteration 83 RMS(Cart)= 0.00000156 RMS(Int)= 0.00363807 Iteration 84 RMS(Cart)= 0.00000156 RMS(Int)= 0.00363654 Iteration 85 RMS(Cart)= 0.00000156 RMS(Int)= 0.00363501 Iteration 86 RMS(Cart)= 0.00000156 RMS(Int)= 0.00363348 Iteration 87 RMS(Cart)= 0.00000156 RMS(Int)= 0.00363195 Iteration 88 RMS(Cart)= 0.00000155 RMS(Int)= 0.00363042 Iteration 89 RMS(Cart)= 0.00000155 RMS(Int)= 0.00362890 Iteration 90 RMS(Cart)= 0.00000155 RMS(Int)= 0.00362737 Iteration 91 RMS(Cart)= 0.00000155 RMS(Int)= 0.00362585 Iteration 92 RMS(Cart)= 0.00000155 RMS(Int)= 0.00362433 Iteration 93 RMS(Cart)= 0.00000155 RMS(Int)= 0.00362281 Iteration 94 RMS(Cart)= 0.00000155 RMS(Int)= 0.00362129 Iteration 95 RMS(Cart)= 0.00000154 RMS(Int)= 0.00361977 Iteration 96 RMS(Cart)= 0.00000154 RMS(Int)= 0.00361826 Iteration 97 RMS(Cart)= 0.00000154 RMS(Int)= 0.00361674 Iteration 98 RMS(Cart)= 0.00000154 RMS(Int)= 0.00361523 Iteration 99 RMS(Cart)= 0.00000154 RMS(Int)= 0.00361371 Iteration100 RMS(Cart)= 0.00000154 RMS(Int)= 0.00361220 New curvilinear step not converged. ITry= 2 IFail=1 DXMaxC= 4.44D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00037875 RMS(Int)= 0.00334993 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00334863 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00334733 Iteration 4 RMS(Cart)= 0.00000132 RMS(Int)= 0.00334604 Iteration 5 RMS(Cart)= 0.00000132 RMS(Int)= 0.00334474 Iteration 6 RMS(Cart)= 0.00000132 RMS(Int)= 0.00334344 Iteration 7 RMS(Cart)= 0.00000132 RMS(Int)= 0.00334215 Iteration 8 RMS(Cart)= 0.00000132 RMS(Int)= 0.00334085 Iteration 9 RMS(Cart)= 0.00000132 RMS(Int)= 0.00333956 Iteration 10 RMS(Cart)= 0.00000131 RMS(Int)= 0.00333827 Iteration 11 RMS(Cart)= 0.00000131 RMS(Int)= 0.00333698 Iteration 12 RMS(Cart)= 0.00000131 RMS(Int)= 0.00333569 Iteration 13 RMS(Cart)= 0.00000131 RMS(Int)= 0.00333440 Iteration 14 RMS(Cart)= 0.00000131 RMS(Int)= 0.00333311 Iteration 15 RMS(Cart)= 0.00000131 RMS(Int)= 0.00333182 Iteration 16 RMS(Cart)= 0.00000131 RMS(Int)= 0.00333054 Iteration 17 RMS(Cart)= 0.00000131 RMS(Int)= 0.00332925 Iteration 18 RMS(Cart)= 0.00000131 RMS(Int)= 0.00332797 Iteration 19 RMS(Cart)= 0.00000131 RMS(Int)= 0.00332669 Iteration 20 RMS(Cart)= 0.00000130 RMS(Int)= 0.00332540 Iteration 21 RMS(Cart)= 0.00000130 RMS(Int)= 0.00332412 Iteration 22 RMS(Cart)= 0.00000130 RMS(Int)= 0.00332284 Iteration 23 RMS(Cart)= 0.00000130 RMS(Int)= 0.00332157 Iteration 24 RMS(Cart)= 0.00000130 RMS(Int)= 0.00332029 Iteration 25 RMS(Cart)= 0.00000130 RMS(Int)= 0.00331901 Iteration 26 RMS(Cart)= 0.00000130 RMS(Int)= 0.00331774 Iteration 27 RMS(Cart)= 0.00000130 RMS(Int)= 0.00331646 Iteration 28 RMS(Cart)= 0.00000130 RMS(Int)= 0.00331519 Iteration 29 RMS(Cart)= 0.00000129 RMS(Int)= 0.00331392 Iteration 30 RMS(Cart)= 0.00000129 RMS(Int)= 0.00331264 Iteration 31 RMS(Cart)= 0.00000129 RMS(Int)= 0.00331137 Iteration 32 RMS(Cart)= 0.00000129 RMS(Int)= 0.00331010 Iteration 33 RMS(Cart)= 0.00000129 RMS(Int)= 0.00330884 Iteration 34 RMS(Cart)= 0.00000129 RMS(Int)= 0.00330757 Iteration 35 RMS(Cart)= 0.00000129 RMS(Int)= 0.00330630 Iteration 36 RMS(Cart)= 0.00000129 RMS(Int)= 0.00330504 Iteration 37 RMS(Cart)= 0.00000129 RMS(Int)= 0.00330377 Iteration 38 RMS(Cart)= 0.00000129 RMS(Int)= 0.00330251 Iteration 39 RMS(Cart)= 0.00000128 RMS(Int)= 0.00330125 Iteration 40 RMS(Cart)= 0.00000128 RMS(Int)= 0.00329999 Iteration 41 RMS(Cart)= 0.00000128 RMS(Int)= 0.00329873 Iteration 42 RMS(Cart)= 0.00000128 RMS(Int)= 0.00329747 Iteration 43 RMS(Cart)= 0.00000128 RMS(Int)= 0.00329621 Iteration 44 RMS(Cart)= 0.00000128 RMS(Int)= 0.00329495 Iteration 45 RMS(Cart)= 0.00000128 RMS(Int)= 0.00329370 Iteration 46 RMS(Cart)= 0.00000128 RMS(Int)= 0.00329244 Iteration 47 RMS(Cart)= 0.00000128 RMS(Int)= 0.00329119 Iteration 48 RMS(Cart)= 0.00000128 RMS(Int)= 0.00328993 Iteration 49 RMS(Cart)= 0.00000127 RMS(Int)= 0.00328868 Iteration 50 RMS(Cart)= 0.00000127 RMS(Int)= 0.00328743 Iteration 51 RMS(Cart)= 0.00000127 RMS(Int)= 0.00328618 Iteration 52 RMS(Cart)= 0.00000127 RMS(Int)= 0.00328493 Iteration 53 RMS(Cart)= 0.00000127 RMS(Int)= 0.00328368 Iteration 54 RMS(Cart)= 0.00000127 RMS(Int)= 0.00328244 Iteration 55 RMS(Cart)= 0.00000127 RMS(Int)= 0.00328119 Iteration 56 RMS(Cart)= 0.00000127 RMS(Int)= 0.00327994 Iteration 57 RMS(Cart)= 0.00000127 RMS(Int)= 0.00327870 Iteration 58 RMS(Cart)= 0.00000127 RMS(Int)= 0.00327746 Iteration 59 RMS(Cart)= 0.00000126 RMS(Int)= 0.00327621 Iteration 60 RMS(Cart)= 0.00000126 RMS(Int)= 0.00327497 Iteration 61 RMS(Cart)= 0.00000126 RMS(Int)= 0.00327373 Iteration 62 RMS(Cart)= 0.00000126 RMS(Int)= 0.00327249 Iteration 63 RMS(Cart)= 0.00000126 RMS(Int)= 0.00327125 Iteration 64 RMS(Cart)= 0.00000126 RMS(Int)= 0.00327002 Iteration 65 RMS(Cart)= 0.00000126 RMS(Int)= 0.00326878 Iteration 66 RMS(Cart)= 0.00000126 RMS(Int)= 0.00326755 Iteration 67 RMS(Cart)= 0.00000126 RMS(Int)= 0.00326631 Iteration 68 RMS(Cart)= 0.00000126 RMS(Int)= 0.00326508 Iteration 69 RMS(Cart)= 0.00000125 RMS(Int)= 0.00326385 Iteration 70 RMS(Cart)= 0.00000125 RMS(Int)= 0.00326261 Iteration 71 RMS(Cart)= 0.00000125 RMS(Int)= 0.00326138 Iteration 72 RMS(Cart)= 0.00000125 RMS(Int)= 0.00326015 Iteration 73 RMS(Cart)= 0.00000125 RMS(Int)= 0.00325893 Iteration 74 RMS(Cart)= 0.00000125 RMS(Int)= 0.00325770 Iteration 75 RMS(Cart)= 0.00000125 RMS(Int)= 0.00325647 Iteration 76 RMS(Cart)= 0.00000125 RMS(Int)= 0.00325525 Iteration 77 RMS(Cart)= 0.00000125 RMS(Int)= 0.00325402 Iteration 78 RMS(Cart)= 0.00000125 RMS(Int)= 0.00325280 Iteration 79 RMS(Cart)= 0.00000124 RMS(Int)= 0.00325157 Iteration 80 RMS(Cart)= 0.00000124 RMS(Int)= 0.00325035 Iteration 81 RMS(Cart)= 0.00000124 RMS(Int)= 0.00324913 Iteration 82 RMS(Cart)= 0.00000124 RMS(Int)= 0.00324791 Iteration 83 RMS(Cart)= 0.00000124 RMS(Int)= 0.00324669 Iteration 84 RMS(Cart)= 0.00000124 RMS(Int)= 0.00324548 Iteration 85 RMS(Cart)= 0.00000124 RMS(Int)= 0.00324426 Iteration 86 RMS(Cart)= 0.00000124 RMS(Int)= 0.00324304 Iteration 87 RMS(Cart)= 0.00000124 RMS(Int)= 0.00324183 Iteration 88 RMS(Cart)= 0.00000124 RMS(Int)= 0.00324061 Iteration 89 RMS(Cart)= 0.00000123 RMS(Int)= 0.00323940 Iteration 90 RMS(Cart)= 0.00000123 RMS(Int)= 0.00323819 Iteration 91 RMS(Cart)= 0.00000123 RMS(Int)= 0.00323698 Iteration 92 RMS(Cart)= 0.00000123 RMS(Int)= 0.00323577 Iteration 93 RMS(Cart)= 0.00000123 RMS(Int)= 0.00323456 Iteration 94 RMS(Cart)= 0.00000123 RMS(Int)= 0.00323335 Iteration 95 RMS(Cart)= 0.00000123 RMS(Int)= 0.00323214 Iteration 96 RMS(Cart)= 0.00000123 RMS(Int)= 0.00323093 Iteration 97 RMS(Cart)= 0.00000123 RMS(Int)= 0.00322973 Iteration 98 RMS(Cart)= 0.00000123 RMS(Int)= 0.00322852 Iteration 99 RMS(Cart)= 0.00000122 RMS(Int)= 0.00322732 Iteration100 RMS(Cart)= 0.00000122 RMS(Int)= 0.00322612 New curvilinear step not converged. ITry= 3 IFail=1 DXMaxC= 3.83D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00033141 RMS(Int)= 0.00293128 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00293029 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00292930 Iteration 4 RMS(Cart)= 0.00000101 RMS(Int)= 0.00292831 Iteration 5 RMS(Cart)= 0.00000101 RMS(Int)= 0.00292732 Iteration 6 RMS(Cart)= 0.00000101 RMS(Int)= 0.00292633 Iteration 7 RMS(Cart)= 0.00000101 RMS(Int)= 0.00292534 Iteration 8 RMS(Cart)= 0.00000101 RMS(Int)= 0.00292435 Iteration 9 RMS(Cart)= 0.00000100 RMS(Int)= 0.00292336 Iteration 10 RMS(Cart)= 0.00000100 RMS(Int)= 0.00292238 Iteration 11 RMS(Cart)= 0.00000100 RMS(Int)= 0.00292139 Iteration 12 RMS(Cart)= 0.00000100 RMS(Int)= 0.00292040 Iteration 13 RMS(Cart)= 0.00000100 RMS(Int)= 0.00291942 Iteration 14 RMS(Cart)= 0.00000100 RMS(Int)= 0.00291844 Iteration 15 RMS(Cart)= 0.00000100 RMS(Int)= 0.00291745 Iteration 16 RMS(Cart)= 0.00000100 RMS(Int)= 0.00291647 ITry= 4 IFail=0 DXMaxC= 2.63D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89891 -0.00013 0.00000 -0.00072 -0.00005 2.89886 R2 2.87689 -0.00033 0.00000 -0.00090 -0.00007 2.87683 R3 2.11326 0.00001 0.00000 0.00011 0.00001 2.11327 R4 2.11330 0.00000 0.00000 -0.00007 -0.00001 2.11330 R5 2.83475 -0.00028 0.00000 -0.00039 -0.00003 2.83472 R6 2.11416 -0.00003 0.00000 0.00010 0.00001 2.11417 R7 2.87477 -0.00054 0.00000 -0.00236 -0.00017 2.87460 R8 2.89861 -0.00037 0.00000 -0.00137 -0.00010 2.89851 R9 2.83384 0.00015 0.00000 0.00058 0.00004 2.83389 R10 2.13256 -0.00002 0.00000 -0.00004 0.00000 2.13256 R11 2.93359 0.00011 0.00000 0.00097 0.00007 2.93366 R12 2.11915 0.00001 0.00000 -0.00005 0.00000 2.11915 R13 2.11585 -0.00005 0.00000 0.00020 0.00001 2.11586 R14 2.53441 -0.00009 0.00000 -0.00026 -0.00002 2.53439 R15 2.06483 0.00000 0.00000 -0.00006 0.00000 2.06482 R16 2.06697 -0.00002 0.00000 -0.00001 0.00000 2.06697 R17 2.62248 0.00012 0.00000 -0.00002 0.00000 2.62247 R18 2.87000 0.00021 0.00000 0.00081 0.00006 2.87006 R19 2.31080 0.00005 0.00000 0.00015 0.00001 2.31082 R20 2.64001 -0.00014 0.00000 0.00024 0.00002 2.64002 R21 2.81823 -0.00023 0.00000 -0.00059 -0.00004 2.81818 R22 2.30257 0.00000 0.00000 -0.00010 -0.00001 2.30257 R23 3.31263 0.00040 0.00000 0.00226 0.00017 3.31279 R24 2.12158 -0.00003 0.00000 0.00021 0.00002 2.12159 R25 2.20142 -0.00007 0.00000 -0.00126 -0.00009 2.20133 A1 1.85797 -0.00016 0.00000 -0.00117 -0.00009 1.85788 A2 1.92092 0.00001 0.00000 -0.00007 -0.00001 1.92091 A3 1.92781 0.00014 0.00000 0.00099 0.00007 1.92788 A4 1.93955 0.00004 0.00000 0.00000 0.00000 1.93955 A5 1.93639 0.00001 0.00000 0.00030 0.00002 1.93641 A6 1.88179 -0.00004 0.00000 -0.00003 0.00000 1.88179 A7 1.86858 0.00005 0.00000 0.00034 0.00003 1.86860 A8 1.95998 -0.00001 0.00000 -0.00108 -0.00008 1.95990 A9 1.83001 0.00004 0.00000 0.00218 0.00016 1.83017 A10 1.96271 -0.00006 0.00000 0.00049 0.00004 1.96274 A11 1.91045 -0.00001 0.00000 -0.00215 -0.00016 1.91030 A12 1.92647 0.00001 0.00000 0.00026 0.00002 1.92649 A13 1.94464 -0.00028 0.00000 -0.00142 -0.00010 1.94454 A14 1.88248 0.00005 0.00000 -0.00043 -0.00003 1.88245 A15 1.95967 0.00008 0.00000 -0.00085 -0.00006 1.95961 A16 1.90398 0.00006 0.00000 -0.00010 -0.00001 1.90397 A17 1.90717 0.00019 0.00000 0.00261 0.00019 1.90736 A18 1.86329 -0.00008 0.00000 0.00022 0.00002 1.86331 A19 1.93962 0.00030 0.00000 0.00167 0.00012 1.93974 A20 1.92022 -0.00011 0.00000 0.00047 0.00003 1.92026 A21 1.86980 -0.00006 0.00000 0.00016 0.00001 1.86981 A22 1.92945 -0.00007 0.00000 0.00050 0.00004 1.92949 A23 1.87308 0.00008 0.00000 0.00025 0.00002 1.87310 A24 1.96720 -0.00005 0.00000 -0.00095 -0.00007 1.96713 A25 2.10083 0.00001 0.00000 0.00042 0.00003 2.10086 A26 2.21506 0.00005 0.00000 0.00055 0.00004 2.21510 A27 1.99777 0.00004 0.00000 0.00094 0.00007 1.99784 A28 2.08304 -0.00003 0.00000 -0.00077 -0.00006 2.08298 A29 2.20197 -0.00001 0.00000 -0.00016 -0.00001 2.20196 A30 2.03292 -0.00009 0.00000 0.00168 0.00012 2.03305 A31 2.01974 -0.00010 0.00000 -0.00143 -0.00010 2.01964 A32 2.22860 0.00018 0.00000 -0.00056 -0.00004 2.22856 A33 1.88096 0.00020 0.00000 0.00108 0.00008 1.88104 A34 1.87190 0.00005 0.00000 -0.00156 -0.00011 1.87179 A35 2.03420 -0.00002 0.00000 -0.00003 0.00000 2.03419 A36 2.37601 -0.00003 0.00000 0.00161 0.00012 2.37612 A37 1.99034 -0.00026 0.00000 -0.00063 -0.00005 1.99029 A38 2.03638 0.00033 0.00000 0.00347 0.00025 2.03664 A39 1.90149 0.00004 0.00000 0.00199 0.00015 1.90164 A40 1.80474 0.00005 0.00000 -0.00144 -0.00011 1.80464 A41 1.88066 0.00003 0.00000 -0.00200 -0.00015 1.88052 A42 1.83861 -0.00020 0.00000 -0.00199 -0.00015 1.83846 A43 3.13993 0.00057 0.00000 0.00412 0.00030 3.14023 A44 1.61162 -0.00040 0.00000 -0.00268 -0.00020 1.61143 A45 1.58745 0.00020 0.00000 0.00030 0.00002 1.58747 A46 1.53104 0.00003 0.00000 0.00003 0.00000 1.53104 A47 1.55263 0.00032 0.00000 0.00343 0.00025 1.55289 A48 1.83065 0.00025 0.00000 0.00613 0.00045 1.83110 A49 3.86907 0.00024 0.00000 0.00217 0.00016 3.86923 A50 4.13371 0.00003 0.00000 0.00229 0.00017 4.13388 D1 -1.16854 -0.00002 0.00000 -0.00090 -0.00007 -1.16860 D2 2.95225 0.00003 0.00000 -0.00106 -0.00008 2.95217 D3 0.86001 0.00001 0.00000 -0.00216 -0.00016 0.85985 D4 0.93508 -0.00006 0.00000 -0.00164 -0.00012 0.93496 D5 -1.22732 -0.00001 0.00000 -0.00181 -0.00013 -1.22746 D6 2.96362 -0.00003 0.00000 -0.00290 -0.00021 2.96341 D7 3.01098 -0.00001 0.00000 -0.00111 -0.00008 3.01089 D8 0.84858 0.00004 0.00000 -0.00127 -0.00009 0.84848 D9 -1.24366 0.00001 0.00000 -0.00236 -0.00017 -1.24384 D10 0.27668 -0.00012 0.00000 0.00042 0.00003 0.27671 D11 2.34466 -0.00008 0.00000 0.00195 0.00014 2.34480 D12 -1.81490 -0.00006 0.00000 0.00123 0.00009 -1.81481 D13 0.25308 -0.00001 0.00000 0.00277 0.00020 0.25328 D14 2.37482 -0.00005 0.00000 0.00107 0.00008 2.37490 D15 -1.84039 0.00000 0.00000 0.00260 0.00019 -1.84020 D16 1.03765 0.00001 0.00000 0.00024 0.00002 1.03767 D17 -2.09024 0.00004 0.00000 -0.00099 -0.00007 -2.09031 D18 -3.08481 -0.00001 0.00000 -0.00055 -0.00004 -3.08485 D19 0.07049 0.00002 0.00000 -0.00179 -0.00013 0.07036 D20 -0.93684 -0.00006 0.00000 -0.00143 -0.00010 -0.93694 D21 2.21846 -0.00002 0.00000 -0.00266 -0.00019 2.21826 D22 2.90590 0.00001 0.00000 0.00506 0.00037 2.90627 D23 -1.27343 0.00012 0.00000 0.00536 0.00039 -1.27304 D24 0.80440 0.00011 0.00000 0.00661 0.00048 0.80489 D25 -1.37785 0.00008 0.00000 0.00560 0.00041 -1.37744 D26 0.72600 0.00019 0.00000 0.00589 0.00043 0.72643 D27 2.80384 0.00019 0.00000 0.00714 0.00052 2.80436 D28 0.79145 0.00000 0.00000 0.00491 0.00036 0.79181 D29 2.89530 0.00011 0.00000 0.00521 0.00038 2.89568 D30 -1.31005 0.00010 0.00000 0.00646 0.00047 -1.30957 D31 0.72932 0.00003 0.00000 -0.00095 -0.00007 0.72925 D32 -1.36880 0.00002 0.00000 -0.00259 -0.00019 -1.36899 D33 2.87879 0.00000 0.00000 -0.00324 -0.00024 2.87856 D34 2.81852 -0.00004 0.00000 -0.00219 -0.00016 2.81836 D35 0.72040 -0.00004 0.00000 -0.00383 -0.00028 0.72012 D36 -1.31519 -0.00007 0.00000 -0.00449 -0.00033 -1.31552 D37 -1.41656 -0.00006 0.00000 -0.00268 -0.00020 -1.41675 D38 2.76851 -0.00007 0.00000 -0.00432 -0.00032 2.76819 D39 0.73292 -0.00009 0.00000 -0.00497 -0.00036 0.73255 D40 -0.94795 -0.00003 0.00000 0.00025 0.00002 -0.94794 D41 2.22249 -0.00001 0.00000 -0.00032 -0.00002 2.22247 D42 -3.02437 0.00005 0.00000 0.00173 0.00013 -3.02425 D43 0.14607 0.00007 0.00000 0.00115 0.00008 0.14616 D44 1.22768 0.00001 0.00000 0.00006 0.00000 1.22769 D45 -1.88506 0.00003 0.00000 -0.00052 -0.00004 -1.88509 D46 -1.32420 -0.00020 0.00000 -0.00188 -0.00019 -1.32439 D47 0.94626 0.00006 0.00000 0.00402 0.00029 0.94655 D48 -0.88536 -0.00019 0.00000 -0.00205 -0.00015 -0.88551 D49 2.79215 -0.00003 0.00000 -0.00137 -0.00015 2.79200 D50 -1.22058 0.00023 0.00000 0.00453 0.00033 -1.22024 D51 -3.05219 -0.00002 0.00000 -0.00154 -0.00011 -3.05230 D52 0.73531 -0.00015 0.00000 -0.00274 -0.00025 0.73507 D53 3.00577 0.00011 0.00000 0.00316 0.00023 3.00600 D54 1.17416 -0.00014 0.00000 -0.00292 -0.00021 1.17394 D55 0.03580 0.00012 0.00000 0.00082 0.00006 0.03586 D56 -3.13695 0.00010 0.00000 0.00143 0.00010 -3.13684 D57 -3.12058 0.00008 0.00000 0.00214 0.00016 -3.12042 D58 -0.01014 0.00006 0.00000 0.00276 0.00020 -0.00994 D59 -0.41137 0.00036 0.00000 0.01585 0.00116 -0.41021 D60 2.66886 0.00009 0.00000 0.01103 0.00081 2.66966 D61 2.91631 -0.00017 0.00000 -0.00169 -0.00008 2.91623 D62 0.64580 -0.00041 0.00000 -0.00746 -0.00055 0.64525 D63 2.47745 -0.00018 0.00000 -0.00148 -0.00011 2.47734 D64 -0.15541 0.00015 0.00000 0.00383 0.00033 -0.15508 D65 -2.42592 -0.00010 0.00000 -0.00194 -0.00014 -2.42606 D66 -0.59426 0.00014 0.00000 0.00404 0.00030 -0.59397 D67 -0.13960 -0.00018 0.00000 -0.01666 -0.00122 -0.14082 D68 3.04386 -0.00010 0.00000 -0.01703 -0.00125 3.04261 D69 2.76083 0.00026 0.00000 0.01480 0.00108 2.76191 D70 0.53190 -0.00003 0.00000 0.01188 0.00087 0.53277 D71 -1.40924 0.00016 0.00000 0.01550 0.00113 -1.40811 D72 -0.43482 0.00016 0.00000 0.01519 0.00111 -0.43371 D73 -2.66375 -0.00013 0.00000 0.01226 0.00090 -2.66285 D74 1.67829 0.00006 0.00000 0.01588 0.00116 1.67946 D75 0.29157 -0.00018 0.00000 -0.00642 -0.00047 0.29110 D76 -2.85130 0.00026 0.00000 -0.00326 -0.00024 -2.85154 D77 1.89047 -0.00007 0.00000 -0.00653 -0.00048 1.88999 D78 2.49140 -0.00026 0.00000 -0.00610 -0.00045 2.49095 D79 -0.65147 0.00017 0.00000 -0.00294 -0.00022 -0.65168 D80 -2.19288 -0.00015 0.00000 -0.00621 -0.00045 -2.19333 D81 -1.81987 -0.00029 0.00000 -0.00963 -0.00070 -1.82057 D82 1.32045 0.00015 0.00000 -0.00647 -0.00047 1.31998 D83 -0.22096 -0.00018 0.00000 -0.00974 -0.00071 -0.22167 Item Value Threshold Converged? Maximum Force 0.000574 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.002630 0.001800 NO RMS Displacement 0.000346 0.001200 YES Predicted change in Energy=-3.906791D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.788630 -0.809854 1.474457 2 6 0 -0.690127 -1.375539 0.051967 3 6 0 -0.947414 1.148430 -0.104863 4 6 0 -0.704015 0.704448 1.342985 5 1 0 -1.754608 -1.120286 1.944669 6 1 0 0.043275 -1.203109 2.109991 7 1 0 -1.493742 1.189399 1.974413 8 1 0 0.287851 1.075590 1.706454 9 6 0 -1.931661 -0.953483 -0.676505 10 6 0 -2.071747 0.379180 -0.731770 11 1 0 -1.213463 2.245029 -0.090454 12 1 0 -0.547136 -2.485116 0.045425 13 1 0 -2.615189 -1.702671 -1.083208 14 1 0 -2.894985 0.922582 -1.204401 15 6 0 1.567728 0.871657 -1.845467 16 8 0 1.727698 -0.332617 -2.516284 17 6 0 0.996040 -1.304173 -1.828914 18 6 0 0.517218 -0.682207 -0.560877 19 6 0 0.323535 1.007669 -0.985148 20 1 0 1.365080 -0.708414 0.174580 21 1 0 0.956445 1.588729 -0.198527 22 8 0 2.483881 1.672431 -1.966866 23 8 0 0.937889 -2.407311 -2.343077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534008 0.000000 3 C 2.520783 2.541891 0.000000 4 C 1.522352 2.448115 1.533828 0.000000 5 H 1.118294 2.186458 3.162154 2.189846 0.000000 6 H 1.118310 2.191591 3.378872 2.187581 1.807367 7 H 2.178108 3.304619 2.150243 1.121405 2.324560 8 H 2.183469 3.114771 2.193640 1.119667 3.008365 9 C 2.440038 1.500070 2.390304 2.886900 2.632437 10 C 2.815605 2.366887 1.499628 2.506212 3.084202 11 H 3.458575 3.660966 1.128503 2.165104 3.969875 12 H 2.215165 1.118772 3.658615 3.446968 2.632086 13 H 3.267276 2.258651 3.444910 3.915765 3.201220 14 H 3.822872 3.423626 2.247893 3.367062 3.923061 15 C 4.404747 3.707836 3.071196 3.918545 5.419491 16 O 4.741907 3.678244 3.894185 4.677893 5.713754 17 C 3.787039 2.527047 3.572762 4.121370 4.673308 18 C 2.421595 1.521173 2.388374 2.653095 3.410407 19 C 3.254223 2.789767 1.552426 2.562812 4.175009 20 H 2.517625 2.164246 2.978857 2.764508 3.610444 21 H 3.405491 3.400122 1.956353 2.432147 4.391112 22 O 5.358524 4.841501 3.938962 4.696252 6.408133 23 O 4.484006 3.074285 4.605135 5.095680 5.224055 6 7 8 9 10 6 H 0.000000 7 H 2.846910 0.000000 8 H 2.327042 1.805223 0.000000 9 C 3.424506 3.436726 3.836908 0.000000 10 C 3.879762 2.883396 3.463759 1.341144 0.000000 11 H 4.279135 2.335934 2.617329 3.330126 2.151588 12 H 2.500912 4.256656 4.016820 2.187234 3.336564 13 H 4.184915 4.355544 4.891686 1.092657 2.180123 14 H 4.912954 3.484183 4.315893 2.174002 1.093794 15 C 4.719561 4.905614 3.780980 4.116228 3.837790 16 O 4.999746 5.732414 4.678431 4.142605 4.257574 17 C 4.053757 5.184807 4.320142 3.165828 3.667250 18 C 2.762154 3.738258 2.878064 2.466571 2.803300 19 C 3.813918 3.477719 2.692695 3.004545 2.489293 20 H 2.395351 3.874785 2.586451 3.413635 3.717003 21 H 3.735972 3.299174 2.083094 3.877172 3.304135 22 O 5.553922 5.620364 4.321116 5.296931 4.894049 23 O 4.698963 6.122899 5.380693 3.622900 4.406672 11 12 13 14 15 11 H 0.000000 12 H 4.778778 0.000000 13 H 4.305198 2.482514 0.000000 14 H 2.411900 4.322830 2.642901 0.000000 15 C 3.563881 4.395002 4.970412 4.508810 0.000000 16 O 4.602102 4.046044 4.774037 4.966464 1.387754 17 C 4.527801 2.699845 3.708889 4.526426 2.249741 18 C 3.432968 2.179663 3.335589 3.825259 2.273375 19 C 2.166541 3.744288 3.998957 3.227101 1.518770 20 H 3.929625 2.613411 4.291051 4.765489 2.572602 21 H 2.269562 4.349308 4.936855 4.035969 1.897438 22 O 4.185588 5.524634 6.178405 5.484144 1.222831 23 O 5.598830 2.813591 3.835121 5.203431 3.375788 16 17 18 19 20 16 O 0.000000 17 C 1.397041 0.000000 18 C 2.326175 1.491318 0.000000 19 C 2.472330 2.551239 1.753055 0.000000 20 H 2.741070 2.122524 1.122699 2.318346 0.000000 21 H 3.107796 3.320935 2.341232 1.164894 2.362849 22 O 2.212214 3.330597 3.374743 2.464300 3.392040 23 O 2.226692 1.218466 2.515787 3.726056 3.067139 21 22 23 21 H 0.000000 22 O 2.338181 0.000000 23 O 4.535171 4.379033 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.191320 -0.249080 -1.191655 2 6 0 1.198474 -1.103971 -0.393783 3 6 0 1.182646 1.249485 0.566533 4 6 0 1.978342 1.190114 -0.743418 5 1 0 3.238096 -0.584589 -0.986051 6 1 0 2.006571 -0.357495 -2.289258 7 1 0 2.967266 1.682944 -0.551854 8 1 0 1.462105 1.778653 -1.543903 9 6 0 1.626779 -1.050391 1.042843 10 6 0 1.639841 0.197908 1.532992 11 1 0 1.345829 2.267813 1.024679 12 1 0 1.133067 -2.151390 -0.781448 13 1 0 1.899412 -1.966346 1.572559 14 1 0 1.919843 0.489323 2.549389 15 6 0 -1.840136 0.961199 0.106183 16 8 0 -2.354486 -0.326766 0.155674 17 6 0 -1.311722 -1.213477 -0.123809 18 6 0 -0.139137 -0.396680 -0.550322 19 6 0 -0.345267 1.102775 0.334183 20 1 0 -0.284777 -0.126778 -1.630319 21 1 0 -0.321358 1.936366 -0.479164 22 8 0 -2.638791 1.840734 -0.183444 23 8 0 -1.563335 -2.400943 -0.017619 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3237946 0.7907085 0.6147021 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.1718293222 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\endo_am1_optfreq no eigen v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000146 0.000014 -0.000090 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.198834349943E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-08 -V/T= 0.9996 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 0.000092255 0.000168703 0.000065319 2 6 0.000255602 0.000374392 -0.000022850 3 6 -0.031490993 0.041896118 -0.052432527 4 6 -0.000203709 -0.000334766 -0.000517025 5 1 0.000000499 0.000015753 0.000034915 6 1 -0.000006994 0.000030495 0.000034804 7 1 -0.000068737 -0.000014057 -0.000049257 8 1 0.000001635 -0.000140328 -0.000005357 9 6 0.000166783 -0.000199967 -0.000056878 10 6 -0.000115929 -0.000225461 0.000161492 11 1 0.000012210 -0.000013278 0.000090253 12 1 -0.000014524 0.000021633 0.000076053 13 1 0.000034438 -0.000013650 -0.000040950 14 1 -0.000009229 -0.000003990 0.000048695 15 6 -0.032823663 0.043208279 -0.054338882 16 8 0.000466730 -0.000440762 0.000643216 17 6 -0.000327613 0.000187081 -0.000109627 18 6 -0.000963297 -0.000600549 0.000016985 19 6 0.065070395 -0.084066918 0.106751527 20 1 0.000171081 0.000011520 -0.000245132 21 1 -0.000270729 0.000176750 -0.000030436 22 8 0.000111778 -0.000060567 -0.000033365 23 8 -0.000087989 0.000023569 -0.000040972 ------------------------------------------------------------------- Cartesian Forces: Max 0.106751527 RMS 0.022228674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000529479 RMS 0.000141678 Search for a saddle point. Step number 40 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 35 36 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02201 0.00547 0.00708 0.00805 0.01134 Eigenvalues --- 0.01450 0.01946 0.02309 0.02700 0.02761 Eigenvalues --- 0.03253 0.03370 0.03590 0.04137 0.04258 Eigenvalues --- 0.04369 0.04473 0.04628 0.04704 0.05257 Eigenvalues --- 0.06070 0.06418 0.06664 0.07047 0.07869 Eigenvalues --- 0.08654 0.09163 0.09896 0.10223 0.10607 Eigenvalues --- 0.10841 0.12076 0.13805 0.14298 0.17201 Eigenvalues --- 0.18034 0.20027 0.21681 0.25676 0.26482 Eigenvalues --- 0.28068 0.28378 0.29994 0.30816 0.31136 Eigenvalues --- 0.31676 0.32352 0.33128 0.33794 0.34252 Eigenvalues --- 0.36115 0.36331 0.36729 0.37521 0.38867 Eigenvalues --- 0.39428 0.41628 0.42330 0.52701 0.58209 Eigenvalues --- 0.71375 1.18281 1.19258 Eigenvectors required to have negative eigenvalues: D46 D61 D49 D52 D64 1 -0.39072 0.36036 -0.33676 -0.32367 0.26511 A43 D66 D60 D76 A47 1 -0.23963 -0.18308 0.14820 -0.14560 -0.13842 RFO step: Lambda0=4.829707384D-06 Lambda=-5.59700360D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053427 RMS(Int)= 0.00489887 Iteration 2 RMS(Cart)= 0.00000316 RMS(Int)= 0.00489565 Iteration 3 RMS(Cart)= 0.00000316 RMS(Int)= 0.00489243 Iteration 4 RMS(Cart)= 0.00000315 RMS(Int)= 0.00488922 Iteration 5 RMS(Cart)= 0.00000315 RMS(Int)= 0.00488601 Iteration 6 RMS(Cart)= 0.00000314 RMS(Int)= 0.00488281 Iteration 7 RMS(Cart)= 0.00000314 RMS(Int)= 0.00487961 Iteration 8 RMS(Cart)= 0.00000314 RMS(Int)= 0.00487642 Iteration 9 RMS(Cart)= 0.00000313 RMS(Int)= 0.00487322 Iteration 10 RMS(Cart)= 0.00000313 RMS(Int)= 0.00487004 Iteration 11 RMS(Cart)= 0.00000312 RMS(Int)= 0.00486686 Iteration 12 RMS(Cart)= 0.00000312 RMS(Int)= 0.00486368 Iteration 13 RMS(Cart)= 0.00000311 RMS(Int)= 0.00486051 Iteration 14 RMS(Cart)= 0.00000311 RMS(Int)= 0.00485734 Iteration 15 RMS(Cart)= 0.00000311 RMS(Int)= 0.00485418 Iteration 16 RMS(Cart)= 0.00000310 RMS(Int)= 0.00485102 Iteration 17 RMS(Cart)= 0.00000310 RMS(Int)= 0.00484786 Iteration 18 RMS(Cart)= 0.00000309 RMS(Int)= 0.00484471 Iteration 19 RMS(Cart)= 0.00000309 RMS(Int)= 0.00484156 Iteration 20 RMS(Cart)= 0.00000308 RMS(Int)= 0.00483842 Iteration 21 RMS(Cart)= 0.00000308 RMS(Int)= 0.00483528 Iteration 22 RMS(Cart)= 0.00000308 RMS(Int)= 0.00483215 Iteration 23 RMS(Cart)= 0.00000307 RMS(Int)= 0.00482902 Iteration 24 RMS(Cart)= 0.00000307 RMS(Int)= 0.00482590 Iteration 25 RMS(Cart)= 0.00000306 RMS(Int)= 0.00482278 Iteration 26 RMS(Cart)= 0.00000306 RMS(Int)= 0.00481966 Iteration 27 RMS(Cart)= 0.00000305 RMS(Int)= 0.00481655 Iteration 28 RMS(Cart)= 0.00000305 RMS(Int)= 0.00481344 Iteration 29 RMS(Cart)= 0.00000305 RMS(Int)= 0.00481034 Iteration 30 RMS(Cart)= 0.00000304 RMS(Int)= 0.00480724 Iteration 31 RMS(Cart)= 0.00000304 RMS(Int)= 0.00480414 Iteration 32 RMS(Cart)= 0.00000303 RMS(Int)= 0.00480105 Iteration 33 RMS(Cart)= 0.00000303 RMS(Int)= 0.00479797 Iteration 34 RMS(Cart)= 0.00000303 RMS(Int)= 0.00479489 Iteration 35 RMS(Cart)= 0.00000302 RMS(Int)= 0.00479181 Iteration 36 RMS(Cart)= 0.00000302 RMS(Int)= 0.00478873 Iteration 37 RMS(Cart)= 0.00000301 RMS(Int)= 0.00478567 Iteration 38 RMS(Cart)= 0.00000301 RMS(Int)= 0.00478260 Iteration 39 RMS(Cart)= 0.00000300 RMS(Int)= 0.00477954 Iteration 40 RMS(Cart)= 0.00000300 RMS(Int)= 0.00477648 Iteration 41 RMS(Cart)= 0.00000300 RMS(Int)= 0.00477343 Iteration 42 RMS(Cart)= 0.00000299 RMS(Int)= 0.00477038 Iteration 43 RMS(Cart)= 0.00000299 RMS(Int)= 0.00476734 Iteration 44 RMS(Cart)= 0.00000298 RMS(Int)= 0.00476430 Iteration 45 RMS(Cart)= 0.00000298 RMS(Int)= 0.00476126 Iteration 46 RMS(Cart)= 0.00000298 RMS(Int)= 0.00475823 Iteration 47 RMS(Cart)= 0.00000297 RMS(Int)= 0.00475520 Iteration 48 RMS(Cart)= 0.00000297 RMS(Int)= 0.00475218 Iteration 49 RMS(Cart)= 0.00000296 RMS(Int)= 0.00474916 Iteration 50 RMS(Cart)= 0.00000296 RMS(Int)= 0.00474614 Iteration 51 RMS(Cart)= 0.00000296 RMS(Int)= 0.00474313 Iteration 52 RMS(Cart)= 0.00000295 RMS(Int)= 0.00474012 Iteration 53 RMS(Cart)= 0.00000295 RMS(Int)= 0.00473712 Iteration 54 RMS(Cart)= 0.00000294 RMS(Int)= 0.00473412 Iteration 55 RMS(Cart)= 0.00000294 RMS(Int)= 0.00473113 Iteration 56 RMS(Cart)= 0.00000294 RMS(Int)= 0.00472813 Iteration 57 RMS(Cart)= 0.00000293 RMS(Int)= 0.00472515 Iteration 58 RMS(Cart)= 0.00000293 RMS(Int)= 0.00472216 Iteration 59 RMS(Cart)= 0.00000292 RMS(Int)= 0.00471918 Iteration 60 RMS(Cart)= 0.00000292 RMS(Int)= 0.00471621 Iteration 61 RMS(Cart)= 0.00000292 RMS(Int)= 0.00471324 Iteration 62 RMS(Cart)= 0.00000291 RMS(Int)= 0.00471027 Iteration 63 RMS(Cart)= 0.00000291 RMS(Int)= 0.00470731 Iteration 64 RMS(Cart)= 0.00000290 RMS(Int)= 0.00470435 Iteration 65 RMS(Cart)= 0.00000290 RMS(Int)= 0.00470139 Iteration 66 RMS(Cart)= 0.00000290 RMS(Int)= 0.00469844 Iteration 67 RMS(Cart)= 0.00000289 RMS(Int)= 0.00469549 Iteration 68 RMS(Cart)= 0.00000289 RMS(Int)= 0.00469255 Iteration 69 RMS(Cart)= 0.00000289 RMS(Int)= 0.00468961 Iteration 70 RMS(Cart)= 0.00000288 RMS(Int)= 0.00468668 Iteration 71 RMS(Cart)= 0.00000288 RMS(Int)= 0.00468374 Iteration 72 RMS(Cart)= 0.00000287 RMS(Int)= 0.00468082 Iteration 73 RMS(Cart)= 0.00000287 RMS(Int)= 0.00467789 Iteration 74 RMS(Cart)= 0.00000287 RMS(Int)= 0.00467497 Iteration 75 RMS(Cart)= 0.00000286 RMS(Int)= 0.00467206 Iteration 76 RMS(Cart)= 0.00000286 RMS(Int)= 0.00466914 Iteration 77 RMS(Cart)= 0.00000285 RMS(Int)= 0.00466624 Iteration 78 RMS(Cart)= 0.00000285 RMS(Int)= 0.00466333 Iteration 79 RMS(Cart)= 0.00000285 RMS(Int)= 0.00466043 Iteration 80 RMS(Cart)= 0.00000284 RMS(Int)= 0.00465753 Iteration 81 RMS(Cart)= 0.00000284 RMS(Int)= 0.00465464 Iteration 82 RMS(Cart)= 0.00000284 RMS(Int)= 0.00465175 Iteration 83 RMS(Cart)= 0.00000283 RMS(Int)= 0.00464887 Iteration 84 RMS(Cart)= 0.00000283 RMS(Int)= 0.00464598 Iteration 85 RMS(Cart)= 0.00000282 RMS(Int)= 0.00464311 Iteration 86 RMS(Cart)= 0.00000282 RMS(Int)= 0.00464023 Iteration 87 RMS(Cart)= 0.00000282 RMS(Int)= 0.00463736 Iteration 88 RMS(Cart)= 0.00000281 RMS(Int)= 0.00463450 Iteration 89 RMS(Cart)= 0.00000281 RMS(Int)= 0.00463163 Iteration 90 RMS(Cart)= 0.00000281 RMS(Int)= 0.00462877 Iteration 91 RMS(Cart)= 0.00000280 RMS(Int)= 0.00462592 Iteration 92 RMS(Cart)= 0.00000280 RMS(Int)= 0.00462307 Iteration 93 RMS(Cart)= 0.00000280 RMS(Int)= 0.00462022 Iteration 94 RMS(Cart)= 0.00000279 RMS(Int)= 0.00461738 Iteration 95 RMS(Cart)= 0.00000279 RMS(Int)= 0.00461454 Iteration 96 RMS(Cart)= 0.00000278 RMS(Int)= 0.00461170 Iteration 97 RMS(Cart)= 0.00000278 RMS(Int)= 0.00460887 Iteration 98 RMS(Cart)= 0.00000278 RMS(Int)= 0.00460604 Iteration 99 RMS(Cart)= 0.00000277 RMS(Int)= 0.00460321 Iteration100 RMS(Cart)= 0.00000277 RMS(Int)= 0.00460039 New curvilinear step not converged. ITry= 1 IFail=1 DXMaxC= 5.94D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00048084 RMS(Int)= 0.00440907 Iteration 2 RMS(Cart)= 0.00000256 RMS(Int)= 0.00440646 Iteration 3 RMS(Cart)= 0.00000255 RMS(Int)= 0.00440386 Iteration 4 RMS(Cart)= 0.00000255 RMS(Int)= 0.00440127 Iteration 5 RMS(Cart)= 0.00000255 RMS(Int)= 0.00439867 Iteration 6 RMS(Cart)= 0.00000254 RMS(Int)= 0.00439608 Iteration 7 RMS(Cart)= 0.00000254 RMS(Int)= 0.00439349 Iteration 8 RMS(Cart)= 0.00000254 RMS(Int)= 0.00439091 Iteration 9 RMS(Cart)= 0.00000253 RMS(Int)= 0.00438832 Iteration 10 RMS(Cart)= 0.00000253 RMS(Int)= 0.00438575 Iteration 11 RMS(Cart)= 0.00000253 RMS(Int)= 0.00438317 Iteration 12 RMS(Cart)= 0.00000252 RMS(Int)= 0.00438060 Iteration 13 RMS(Cart)= 0.00000252 RMS(Int)= 0.00437803 Iteration 14 RMS(Cart)= 0.00000252 RMS(Int)= 0.00437546 Iteration 15 RMS(Cart)= 0.00000252 RMS(Int)= 0.00437290 Iteration 16 RMS(Cart)= 0.00000251 RMS(Int)= 0.00437034 Iteration 17 RMS(Cart)= 0.00000251 RMS(Int)= 0.00436779 Iteration 18 RMS(Cart)= 0.00000251 RMS(Int)= 0.00436523 Iteration 19 RMS(Cart)= 0.00000250 RMS(Int)= 0.00436268 Iteration 20 RMS(Cart)= 0.00000250 RMS(Int)= 0.00436014 Iteration 21 RMS(Cart)= 0.00000250 RMS(Int)= 0.00435759 Iteration 22 RMS(Cart)= 0.00000249 RMS(Int)= 0.00435505 Iteration 23 RMS(Cart)= 0.00000249 RMS(Int)= 0.00435252 Iteration 24 RMS(Cart)= 0.00000249 RMS(Int)= 0.00434998 Iteration 25 RMS(Cart)= 0.00000248 RMS(Int)= 0.00434745 Iteration 26 RMS(Cart)= 0.00000248 RMS(Int)= 0.00434493 Iteration 27 RMS(Cart)= 0.00000248 RMS(Int)= 0.00434240 Iteration 28 RMS(Cart)= 0.00000247 RMS(Int)= 0.00433988 Iteration 29 RMS(Cart)= 0.00000247 RMS(Int)= 0.00433736 Iteration 30 RMS(Cart)= 0.00000247 RMS(Int)= 0.00433485 Iteration 31 RMS(Cart)= 0.00000247 RMS(Int)= 0.00433234 Iteration 32 RMS(Cart)= 0.00000246 RMS(Int)= 0.00432983 Iteration 33 RMS(Cart)= 0.00000246 RMS(Int)= 0.00432732 Iteration 34 RMS(Cart)= 0.00000246 RMS(Int)= 0.00432482 Iteration 35 RMS(Cart)= 0.00000245 RMS(Int)= 0.00432232 Iteration 36 RMS(Cart)= 0.00000245 RMS(Int)= 0.00431982 Iteration 37 RMS(Cart)= 0.00000245 RMS(Int)= 0.00431733 Iteration 38 RMS(Cart)= 0.00000244 RMS(Int)= 0.00431484 Iteration 39 RMS(Cart)= 0.00000244 RMS(Int)= 0.00431235 Iteration 40 RMS(Cart)= 0.00000244 RMS(Int)= 0.00430987 Iteration 41 RMS(Cart)= 0.00000244 RMS(Int)= 0.00430739 Iteration 42 RMS(Cart)= 0.00000243 RMS(Int)= 0.00430491 Iteration 43 RMS(Cart)= 0.00000243 RMS(Int)= 0.00430244 Iteration 44 RMS(Cart)= 0.00000243 RMS(Int)= 0.00429996 Iteration 45 RMS(Cart)= 0.00000242 RMS(Int)= 0.00429749 Iteration 46 RMS(Cart)= 0.00000242 RMS(Int)= 0.00429503 Iteration 47 RMS(Cart)= 0.00000242 RMS(Int)= 0.00429257 Iteration 48 RMS(Cart)= 0.00000241 RMS(Int)= 0.00429011 Iteration 49 RMS(Cart)= 0.00000241 RMS(Int)= 0.00428765 Iteration 50 RMS(Cart)= 0.00000241 RMS(Int)= 0.00428520 Iteration 51 RMS(Cart)= 0.00000241 RMS(Int)= 0.00428274 Iteration 52 RMS(Cart)= 0.00000240 RMS(Int)= 0.00428030 Iteration 53 RMS(Cart)= 0.00000240 RMS(Int)= 0.00427785 Iteration 54 RMS(Cart)= 0.00000240 RMS(Int)= 0.00427541 Iteration 55 RMS(Cart)= 0.00000239 RMS(Int)= 0.00427297 Iteration 56 RMS(Cart)= 0.00000239 RMS(Int)= 0.00427054 Iteration 57 RMS(Cart)= 0.00000239 RMS(Int)= 0.00426810 Iteration 58 RMS(Cart)= 0.00000239 RMS(Int)= 0.00426567 Iteration 59 RMS(Cart)= 0.00000238 RMS(Int)= 0.00426325 Iteration 60 RMS(Cart)= 0.00000238 RMS(Int)= 0.00426082 Iteration 61 RMS(Cart)= 0.00000238 RMS(Int)= 0.00425840 Iteration 62 RMS(Cart)= 0.00000237 RMS(Int)= 0.00425598 Iteration 63 RMS(Cart)= 0.00000237 RMS(Int)= 0.00425357 Iteration 64 RMS(Cart)= 0.00000237 RMS(Int)= 0.00425115 Iteration 65 RMS(Cart)= 0.00000237 RMS(Int)= 0.00424874 Iteration 66 RMS(Cart)= 0.00000236 RMS(Int)= 0.00424634 Iteration 67 RMS(Cart)= 0.00000236 RMS(Int)= 0.00424393 Iteration 68 RMS(Cart)= 0.00000236 RMS(Int)= 0.00424153 Iteration 69 RMS(Cart)= 0.00000235 RMS(Int)= 0.00423914 Iteration 70 RMS(Cart)= 0.00000235 RMS(Int)= 0.00423674 Iteration 71 RMS(Cart)= 0.00000235 RMS(Int)= 0.00423435 Iteration 72 RMS(Cart)= 0.00000235 RMS(Int)= 0.00423196 Iteration 73 RMS(Cart)= 0.00000234 RMS(Int)= 0.00422957 Iteration 74 RMS(Cart)= 0.00000234 RMS(Int)= 0.00422719 Iteration 75 RMS(Cart)= 0.00000234 RMS(Int)= 0.00422481 Iteration 76 RMS(Cart)= 0.00000233 RMS(Int)= 0.00422243 Iteration 77 RMS(Cart)= 0.00000233 RMS(Int)= 0.00422006 Iteration 78 RMS(Cart)= 0.00000233 RMS(Int)= 0.00421768 Iteration 79 RMS(Cart)= 0.00000233 RMS(Int)= 0.00421532 Iteration 80 RMS(Cart)= 0.00000232 RMS(Int)= 0.00421295 Iteration 81 RMS(Cart)= 0.00000232 RMS(Int)= 0.00421059 Iteration 82 RMS(Cart)= 0.00000232 RMS(Int)= 0.00420822 Iteration 83 RMS(Cart)= 0.00000231 RMS(Int)= 0.00420587 Iteration 84 RMS(Cart)= 0.00000231 RMS(Int)= 0.00420351 Iteration 85 RMS(Cart)= 0.00000231 RMS(Int)= 0.00420116 Iteration 86 RMS(Cart)= 0.00000231 RMS(Int)= 0.00419881 Iteration 87 RMS(Cart)= 0.00000230 RMS(Int)= 0.00419646 Iteration 88 RMS(Cart)= 0.00000230 RMS(Int)= 0.00419412 Iteration 89 RMS(Cart)= 0.00000230 RMS(Int)= 0.00419178 Iteration 90 RMS(Cart)= 0.00000230 RMS(Int)= 0.00418944 Iteration 91 RMS(Cart)= 0.00000229 RMS(Int)= 0.00418710 Iteration 92 RMS(Cart)= 0.00000229 RMS(Int)= 0.00418477 Iteration 93 RMS(Cart)= 0.00000229 RMS(Int)= 0.00418244 Iteration 94 RMS(Cart)= 0.00000228 RMS(Int)= 0.00418011 Iteration 95 RMS(Cart)= 0.00000228 RMS(Int)= 0.00417779 Iteration 96 RMS(Cart)= 0.00000228 RMS(Int)= 0.00417547 Iteration 97 RMS(Cart)= 0.00000228 RMS(Int)= 0.00417315 Iteration 98 RMS(Cart)= 0.00000227 RMS(Int)= 0.00417083 Iteration 99 RMS(Cart)= 0.00000227 RMS(Int)= 0.00416852 Iteration100 RMS(Cart)= 0.00000227 RMS(Int)= 0.00416621 New curvilinear step not converged. ITry= 2 IFail=1 DXMaxC= 5.16D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00042741 RMS(Int)= 0.00391924 Iteration 2 RMS(Cart)= 0.00012612 RMS(Int)= 0.00379071 Iteration 3 RMS(Cart)= 0.00012336 RMS(Int)= 0.00366499 Iteration 4 RMS(Cart)= 0.00012084 RMS(Int)= 0.00354184 Iteration 5 RMS(Cart)= 0.00011857 RMS(Int)= 0.00342101 Iteration 6 RMS(Cart)= 0.00011652 RMS(Int)= 0.00330226 Iteration 7 RMS(Cart)= 0.00011470 RMS(Int)= 0.00318538 Iteration 8 RMS(Cart)= 0.00011309 RMS(Int)= 0.00307013 Iteration 9 RMS(Cart)= 0.00011170 RMS(Int)= 0.00295631 Iteration 10 RMS(Cart)= 0.00011052 RMS(Int)= 0.00284369 Iteration 11 RMS(Cart)= 0.00010953 RMS(Int)= 0.00273208 Iteration 12 RMS(Cart)= 0.00010878 RMS(Int)= 0.00262123 Iteration 13 RMS(Cart)= 0.00010825 RMS(Int)= 0.00251094 Iteration 14 RMS(Cart)= 0.00010794 RMS(Int)= 0.00240095 Iteration 15 RMS(Cart)= 0.00010790 RMS(Int)= 0.00229101 Iteration 16 RMS(Cart)= 0.00010812 RMS(Int)= 0.00218084 Iteration 17 RMS(Cart)= 0.00010866 RMS(Int)= 0.00207013 Iteration 18 RMS(Cart)= 0.00010953 RMS(Int)= 0.00195853 Iteration 19 RMS(Cart)= 0.00011081 RMS(Int)= 0.00184563 Iteration 20 RMS(Cart)= 0.00011256 RMS(Int)= 0.00173094 Iteration 21 RMS(Cart)= 0.00011489 RMS(Int)= 0.00161389 Iteration 22 RMS(Cart)= 0.00011794 RMS(Int)= 0.00149373 Iteration 23 RMS(Cart)= 0.00012192 RMS(Int)= 0.00136952 Iteration 24 RMS(Cart)= 0.00012715 RMS(Int)= 0.00123997 Iteration 25 RMS(Cart)= 0.00013415 RMS(Int)= 0.00110329 Iteration 26 RMS(Cart)= 0.00014377 RMS(Int)= 0.00095682 Iteration 27 RMS(Cart)= 0.00015759 RMS(Int)= 0.00079626 Iteration 28 RMS(Cart)= 0.00017884 RMS(Int)= 0.00061408 Iteration 29 RMS(Cart)= 0.00021477 RMS(Int)= 0.00039549 Iteration 30 RMS(Cart)= 0.00027324 RMS(Int)= 0.00012497 Iteration 31 RMS(Cart)= 0.00008481 RMS(Int)= 0.00003441 Iteration 32 RMS(Cart)= 0.00002775 RMS(Int)= 0.00001026 Iteration 33 RMS(Cart)= 0.00000320 RMS(Int)= 0.00000849 Iteration 34 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000849 ITry= 3 IFail=0 DXMaxC= 3.06D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89886 -0.00011 0.00000 -0.00049 -0.00039 2.89846 R2 2.87683 -0.00030 0.00000 -0.00091 -0.00072 2.87611 R3 2.11327 0.00001 0.00000 0.00008 0.00007 2.11333 R4 2.11330 0.00000 0.00000 0.00000 0.00000 2.11330 R5 2.83472 -0.00025 0.00000 -0.00016 -0.00013 2.83459 R6 2.11417 -0.00002 0.00000 0.00005 0.00004 2.11421 R7 2.87460 -0.00048 0.00000 -0.00190 -0.00152 2.87308 R8 2.89851 -0.00033 0.00000 -0.00076 -0.00061 2.89791 R9 2.83389 0.00015 0.00000 0.00052 0.00042 2.83430 R10 2.13256 -0.00001 0.00000 -0.00002 -0.00002 2.13255 R11 2.93366 0.00010 0.00000 0.00054 0.00043 2.93409 R12 2.11915 0.00001 0.00000 0.00020 0.00016 2.11931 R13 2.11586 -0.00005 0.00000 0.00014 0.00011 2.11598 R14 2.53439 -0.00006 0.00000 0.00002 0.00002 2.53441 R15 2.06482 0.00000 0.00000 -0.00004 -0.00004 2.06479 R16 2.06697 -0.00002 0.00000 0.00001 0.00001 2.06698 R17 2.62247 0.00011 0.00000 -0.00030 -0.00024 2.62224 R18 2.87006 0.00018 0.00000 0.00068 0.00055 2.87061 R19 2.31082 0.00005 0.00000 0.00020 0.00016 2.31097 R20 2.64002 -0.00014 0.00000 0.00024 0.00019 2.64022 R21 2.81818 -0.00021 0.00000 -0.00051 -0.00041 2.81777 R22 2.30257 0.00000 0.00000 -0.00010 -0.00008 2.30248 R23 3.31279 0.00039 0.00000 0.00199 0.00158 3.31437 R24 2.12159 -0.00003 0.00000 0.00021 0.00017 2.12176 R25 2.20133 -0.00008 0.00000 -0.00115 -0.00092 2.20041 A1 1.85788 -0.00014 0.00000 -0.00051 -0.00041 1.85747 A2 1.92091 0.00001 0.00000 0.00007 0.00006 1.92097 A3 1.92788 0.00013 0.00000 0.00046 0.00037 1.92825 A4 1.93955 0.00003 0.00000 0.00002 0.00002 1.93956 A5 1.93641 0.00001 0.00000 0.00001 0.00001 1.93642 A6 1.88179 -0.00003 0.00000 -0.00005 -0.00004 1.88175 A7 1.86860 0.00005 0.00000 0.00056 0.00045 1.86905 A8 1.95990 -0.00001 0.00000 -0.00107 -0.00086 1.95905 A9 1.83017 0.00003 0.00000 0.00180 0.00144 1.83161 A10 1.96274 -0.00006 0.00000 0.00041 0.00033 1.96307 A11 1.91030 -0.00001 0.00000 -0.00206 -0.00165 1.90865 A12 1.92649 0.00001 0.00000 0.00039 0.00032 1.92681 A13 1.94454 -0.00026 0.00000 -0.00125 -0.00100 1.94354 A14 1.88245 0.00004 0.00000 -0.00072 -0.00058 1.88188 A15 1.95961 0.00007 0.00000 -0.00065 -0.00053 1.95908 A16 1.90397 0.00005 0.00000 -0.00016 -0.00013 1.90384 A17 1.90736 0.00018 0.00000 0.00213 0.00171 1.90907 A18 1.86331 -0.00008 0.00000 0.00068 0.00055 1.86386 A19 1.93974 0.00028 0.00000 0.00138 0.00110 1.94084 A20 1.92026 -0.00010 0.00000 0.00028 0.00022 1.92048 A21 1.86981 -0.00006 0.00000 -0.00063 -0.00050 1.86931 A22 1.92949 -0.00007 0.00000 0.00037 0.00029 1.92978 A23 1.87310 0.00008 0.00000 0.00036 0.00029 1.87339 A24 1.96713 -0.00005 0.00000 -0.00075 -0.00060 1.96653 A25 2.10086 0.00001 0.00000 0.00044 0.00035 2.10121 A26 2.21510 0.00004 0.00000 0.00034 0.00027 2.21537 A27 1.99784 0.00003 0.00000 0.00085 0.00068 1.99852 A28 2.08298 -0.00002 0.00000 -0.00057 -0.00046 2.08253 A29 2.20196 -0.00001 0.00000 -0.00026 -0.00020 2.20176 A30 2.03305 -0.00009 0.00000 0.00166 0.00129 2.03434 A31 2.01964 -0.00009 0.00000 -0.00126 -0.00099 2.01864 A32 2.22856 0.00016 0.00000 -0.00060 -0.00047 2.22809 A33 1.88104 0.00019 0.00000 0.00138 0.00104 1.88208 A34 1.87179 0.00004 0.00000 -0.00178 -0.00147 1.87032 A35 2.03419 -0.00002 0.00000 0.00013 0.00013 2.03432 A36 2.37612 -0.00003 0.00000 0.00164 0.00133 2.37746 A37 1.99029 -0.00023 0.00000 0.00115 0.00094 1.99123 A38 2.03664 0.00030 0.00000 0.00280 0.00224 2.03888 A39 1.90164 0.00004 0.00000 0.00188 0.00151 1.90315 A40 1.80464 0.00004 0.00000 -0.00251 -0.00203 1.80261 A41 1.88052 0.00002 0.00000 -0.00243 -0.00195 1.87857 A42 1.83846 -0.00018 0.00000 -0.00161 -0.00129 1.83717 A43 3.14023 0.00053 0.00000 0.00167 0.00135 3.14158 A44 1.61143 -0.00036 0.00000 -0.00178 -0.00143 1.61000 A45 1.58747 0.00019 0.00000 0.00009 0.00008 1.58755 A46 1.53104 0.00002 0.00000 0.00072 0.00056 1.53160 A47 1.55289 0.00029 0.00000 0.00142 0.00114 1.55403 A48 1.83110 0.00023 0.00000 0.00491 0.00393 1.83503 A49 3.86923 0.00022 0.00000 0.00175 0.00140 3.87063 A50 4.13388 0.00003 0.00000 0.00102 0.00081 4.13470 D1 -1.16860 -0.00001 0.00000 0.00049 0.00039 -1.16821 D2 2.95217 0.00003 0.00000 0.00027 0.00022 2.95238 D3 0.85985 0.00001 0.00000 -0.00075 -0.00061 0.85925 D4 0.93496 -0.00005 0.00000 0.00025 0.00020 0.93515 D5 -1.22746 -0.00001 0.00000 0.00003 0.00002 -1.22743 D6 2.96341 -0.00003 0.00000 -0.00099 -0.00080 2.96261 D7 3.01089 -0.00001 0.00000 0.00052 0.00042 3.01131 D8 0.84848 0.00004 0.00000 0.00030 0.00024 0.84873 D9 -1.24384 0.00001 0.00000 -0.00072 -0.00058 -1.24441 D10 0.27671 -0.00011 0.00000 -0.00128 -0.00103 0.27568 D11 2.34480 -0.00007 0.00000 -0.00102 -0.00082 2.34398 D12 -1.81481 -0.00005 0.00000 -0.00107 -0.00085 -1.81566 D13 0.25328 -0.00002 0.00000 -0.00081 -0.00064 0.25264 D14 2.37490 -0.00004 0.00000 -0.00103 -0.00083 2.37407 D15 -1.84020 0.00000 0.00000 -0.00077 -0.00062 -1.84082 D16 1.03767 0.00001 0.00000 0.00031 0.00025 1.03791 D17 -2.09031 0.00004 0.00000 -0.00128 -0.00102 -2.09134 D18 -3.08485 -0.00001 0.00000 -0.00039 -0.00030 -3.08516 D19 0.07036 0.00002 0.00000 -0.00197 -0.00157 0.06878 D20 -0.93694 -0.00005 0.00000 -0.00109 -0.00086 -0.93781 D21 2.21826 -0.00002 0.00000 -0.00267 -0.00213 2.21613 D22 2.90627 0.00001 0.00000 0.00566 0.00454 2.91081 D23 -1.27304 0.00011 0.00000 0.00544 0.00436 -1.26869 D24 0.80489 0.00011 0.00000 0.00666 0.00533 0.81022 D25 -1.37744 0.00008 0.00000 0.00630 0.00505 -1.37239 D26 0.72643 0.00018 0.00000 0.00607 0.00486 0.73129 D27 2.80436 0.00017 0.00000 0.00730 0.00584 2.81020 D28 0.79181 0.00000 0.00000 0.00566 0.00454 0.79635 D29 2.89568 0.00010 0.00000 0.00544 0.00435 2.90003 D30 -1.30957 0.00010 0.00000 0.00666 0.00533 -1.30425 D31 0.72925 0.00003 0.00000 0.00033 0.00026 0.72951 D32 -1.36899 0.00002 0.00000 -0.00042 -0.00034 -1.36933 D33 2.87856 0.00000 0.00000 -0.00069 -0.00055 2.87800 D34 2.81836 -0.00003 0.00000 -0.00107 -0.00085 2.81751 D35 0.72012 -0.00004 0.00000 -0.00182 -0.00145 0.71867 D36 -1.31552 -0.00006 0.00000 -0.00208 -0.00167 -1.31719 D37 -1.41675 -0.00006 0.00000 -0.00106 -0.00084 -1.41759 D38 2.76819 -0.00006 0.00000 -0.00181 -0.00144 2.76675 D39 0.73255 -0.00009 0.00000 -0.00207 -0.00166 0.73090 D40 -0.94794 -0.00002 0.00000 0.00054 0.00043 -0.94750 D41 2.22247 -0.00001 0.00000 -0.00044 -0.00035 2.22212 D42 -3.02425 0.00005 0.00000 0.00230 0.00184 -3.02241 D43 0.14616 0.00006 0.00000 0.00132 0.00106 0.14722 D44 1.22769 0.00001 0.00000 0.00037 0.00029 1.22798 D45 -1.88509 0.00003 0.00000 -0.00060 -0.00049 -1.88558 D46 -1.32439 -0.00018 0.00000 -0.00340 -0.00272 -1.32711 D47 0.94655 0.00006 0.00000 0.00405 0.00324 0.94979 D48 -0.88551 -0.00017 0.00000 -0.00082 -0.00066 -0.88617 D49 2.79200 -0.00002 0.00000 -0.00290 -0.00232 2.78968 D50 -1.22024 0.00021 0.00000 0.00455 0.00364 -1.21660 D51 -3.05230 -0.00002 0.00000 -0.00032 -0.00025 -3.05256 D52 0.73507 -0.00013 0.00000 -0.00421 -0.00337 0.73169 D53 3.00600 0.00010 0.00000 0.00323 0.00258 3.00859 D54 1.17394 -0.00013 0.00000 -0.00163 -0.00131 1.17263 D55 0.03586 0.00011 0.00000 -0.00011 -0.00009 0.03577 D56 -3.13684 0.00009 0.00000 0.00094 0.00075 -3.13609 D57 -3.12042 0.00007 0.00000 0.00159 0.00128 -3.11914 D58 -0.00994 0.00006 0.00000 0.00265 0.00212 -0.00782 D59 -0.41021 0.00033 0.00000 0.02053 0.01643 -0.39378 D60 2.66966 0.00009 0.00000 0.01720 0.01376 2.68343 D61 2.91623 -0.00016 0.00000 -0.00193 -0.00155 2.91468 D62 0.64525 -0.00038 0.00000 -0.00933 -0.00747 0.63778 D63 2.47734 -0.00016 0.00000 -0.00450 -0.00361 2.47374 D64 -0.15508 0.00013 0.00000 0.00186 0.00149 -0.15359 D65 -2.42606 -0.00009 0.00000 -0.00553 -0.00442 -2.43048 D66 -0.59397 0.00013 0.00000 -0.00070 -0.00056 -0.59453 D67 -0.14082 -0.00017 0.00000 -0.02162 -0.01730 -0.15812 D68 3.04261 -0.00010 0.00000 -0.02147 -0.01719 3.02542 D69 2.76191 0.00024 0.00000 0.01792 0.01432 2.77622 D70 0.53277 -0.00002 0.00000 0.01549 0.01238 0.54515 D71 -1.40811 0.00015 0.00000 0.01931 0.01544 -1.39267 D72 -0.43371 0.00014 0.00000 0.01764 0.01410 -0.41961 D73 -2.66285 -0.00012 0.00000 0.01521 0.01217 -2.65069 D74 1.67946 0.00006 0.00000 0.01903 0.01522 1.69468 D75 0.29110 -0.00017 0.00000 -0.00667 -0.00534 0.28575 D76 -2.85154 0.00023 0.00000 -0.00539 -0.00431 -2.85585 D77 1.88999 -0.00006 0.00000 -0.00682 -0.00546 1.88453 D78 2.49095 -0.00024 0.00000 -0.00533 -0.00426 2.48669 D79 -0.65168 0.00016 0.00000 -0.00405 -0.00323 -0.65491 D80 -2.19333 -0.00014 0.00000 -0.00548 -0.00438 -2.19771 D81 -1.82057 -0.00027 0.00000 -0.00962 -0.00769 -1.82827 D82 1.31998 0.00013 0.00000 -0.00834 -0.00666 1.31331 D83 -0.22167 -0.00016 0.00000 -0.00977 -0.00781 -0.22949 Item Value Threshold Converged? Maximum Force 0.000529 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.030593 0.001800 NO RMS Displacement 0.004275 0.001200 NO Predicted change in Energy=-2.462833D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.788299 -0.808805 1.475858 2 6 0 -0.689263 -1.376067 0.054256 3 6 0 -0.947143 1.147794 -0.106140 4 6 0 -0.705044 0.704975 1.341941 5 1 0 -1.754103 -1.119360 1.946429 6 1 0 0.043829 -1.200273 2.112201 7 1 0 -1.495728 1.190492 1.971887 8 1 0 0.286507 1.076264 1.706303 9 6 0 -1.930642 -0.955921 -0.675446 10 6 0 -2.070782 0.376670 -0.732517 11 1 0 -1.214875 2.243977 -0.091963 12 1 0 -0.545486 -2.485575 0.050031 13 1 0 -2.613153 -1.705863 -1.082416 14 1 0 -2.894265 0.919202 -1.205727 15 6 0 1.571228 0.871841 -1.843126 16 8 0 1.736683 -0.334390 -2.508816 17 6 0 0.990995 -1.302622 -1.831702 18 6 0 0.515974 -0.683193 -0.561252 19 6 0 0.325808 1.008297 -0.984137 20 1 0 1.367556 -0.711103 0.169966 21 1 0 0.956077 1.591158 -0.197449 22 8 0 2.486350 1.673841 -1.965050 23 8 0 0.921700 -2.400976 -2.354548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533801 0.000000 3 C 2.521157 2.542066 0.000000 4 C 1.521971 2.447267 1.533506 0.000000 5 H 1.118328 2.186344 3.162944 2.189550 0.000000 6 H 1.118310 2.191680 3.378828 2.187254 1.807370 7 H 2.178002 3.303773 2.149643 1.121490 2.324398 8 H 2.182154 3.113729 2.193618 1.119727 3.007077 9 C 2.440225 1.500003 2.391024 2.886263 2.632889 10 C 2.815498 2.366367 1.499849 2.505275 3.084662 11 H 3.458252 3.660924 1.128494 2.164379 3.969616 12 H 2.214385 1.118794 3.658837 3.445882 2.631278 13 H 3.267961 2.258792 3.445586 3.915422 3.202476 14 H 3.822565 3.423134 2.247806 3.365887 3.923238 15 C 4.405405 3.709847 3.071719 3.918407 5.420648 16 O 4.741121 3.679625 3.895207 4.676606 5.714103 17 C 3.788100 2.526955 3.569101 4.120559 4.673695 18 C 2.422132 1.520368 2.387541 2.653308 3.410565 19 C 3.254946 2.791742 1.552656 2.562284 4.176263 20 H 2.522422 2.164734 2.981537 2.770284 3.614865 21 H 3.406263 3.402193 1.956311 2.431947 4.391833 22 O 5.359730 4.843971 3.939688 4.696796 6.409608 23 O 4.486772 3.073757 4.598009 5.094828 5.225023 6 7 8 9 10 6 H 0.000000 7 H 2.847048 0.000000 8 H 2.325138 1.805532 0.000000 9 C 3.424794 3.435784 3.836437 0.000000 10 C 3.879529 2.882151 3.463248 1.341154 0.000000 11 H 4.278497 2.334135 2.617530 3.330483 2.151679 12 H 2.500367 4.255580 4.015239 2.187423 3.336369 13 H 4.185779 4.355029 4.891340 1.092639 2.180261 14 H 4.912557 3.482346 4.315310 2.173903 1.093798 15 C 4.719238 4.905311 3.780310 4.119135 3.839646 16 O 4.996929 5.731531 4.675487 4.146904 4.261177 17 C 4.057335 5.183310 4.321213 3.161185 3.660971 18 C 2.763628 3.738239 2.879262 2.464416 2.800705 19 C 3.813739 3.476962 2.691585 3.007492 2.491167 20 H 2.400795 3.880899 2.593005 3.413615 3.717512 21 H 3.736143 3.298166 2.082717 3.879334 3.305019 22 O 5.554315 5.620502 4.321486 5.299862 4.895839 23 O 4.707886 6.120510 5.383789 3.611568 4.393319 11 12 13 14 15 11 H 0.000000 12 H 4.778798 0.000000 13 H 4.305510 2.483069 0.000000 14 H 2.411607 4.322754 2.642952 0.000000 15 C 3.565347 4.397358 4.973155 4.511003 0.000000 16 O 4.604438 4.047665 4.778768 4.971440 1.387628 17 C 4.524480 2.702050 3.703231 4.519247 2.250574 18 C 3.432841 2.179207 3.333001 3.822662 2.274839 19 C 2.167161 3.746439 4.001727 3.228918 1.519063 20 H 3.933199 2.612062 4.289994 4.765873 2.568994 21 H 2.269435 4.351516 4.938918 4.036494 1.898442 22 O 4.187192 5.527506 6.181130 5.486080 1.222914 23 O 5.591050 2.818119 3.820562 5.187000 3.375614 16 17 18 19 20 16 O 0.000000 17 C 1.397142 0.000000 18 C 2.324823 1.491101 0.000000 19 C 2.473464 2.549743 1.753891 0.000000 20 H 2.730209 2.120936 1.122788 2.318087 0.000000 21 H 3.107973 3.323547 2.344934 1.164407 2.367427 22 O 2.211486 3.333646 3.377668 2.464362 3.390862 23 O 2.226830 1.218422 2.516208 3.722400 3.070445 21 22 23 21 H 0.000000 22 O 2.339442 0.000000 23 O 4.537774 4.382233 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.192552 -0.237661 -1.193613 2 6 0 1.201438 -1.099713 -0.401713 3 6 0 1.178964 1.247789 0.573392 4 6 0 1.976132 1.197556 -0.735669 5 1 0 3.240040 -0.572203 -0.989877 6 1 0 2.008540 -0.338933 -2.292021 7 1 0 2.963774 1.691360 -0.539561 8 1 0 1.459757 1.789448 -1.533672 9 6 0 1.628481 -1.054682 1.035511 10 6 0 1.637885 0.190643 1.533277 11 1 0 1.341214 2.263388 1.037863 12 1 0 1.139071 -2.144554 -0.796830 13 1 0 1.901855 -1.973415 1.559970 14 1 0 1.916945 0.476437 2.551531 15 6 0 -1.843213 0.958153 0.106473 16 8 0 -2.355718 -0.330884 0.141594 17 6 0 -1.307635 -1.215491 -0.124858 18 6 0 -0.137664 -0.395591 -0.551838 19 6 0 -0.348649 1.101375 0.337384 20 1 0 -0.289108 -0.122567 -1.630344 21 1 0 -0.324226 1.940462 -0.469573 22 8 0 -2.643124 1.838505 -0.177501 23 8 0 -1.554610 -2.403082 -0.010039 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3239875 0.7909136 0.6146442 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.1817662842 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\endo_am1_optfreq no eigen v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001734 0.000127 -0.000964 Ang= -0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.199080687387E-01 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 0.9996 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 0.000040850 0.000077988 0.000013295 2 6 0.000035886 0.000093013 -0.000000882 3 6 -0.031579308 0.041740986 -0.052548283 4 6 -0.000016039 -0.000058947 -0.000110242 5 1 0.000010843 -0.000007430 0.000029047 6 1 0.000003611 0.000007941 0.000008126 7 1 -0.000027087 -0.000038168 -0.000024525 8 1 -0.000020830 -0.000025995 -0.000012702 9 6 0.000052596 -0.000077760 -0.000040961 10 6 -0.000052301 -0.000045350 0.000047723 11 1 0.000038176 0.000002724 -0.000006008 12 1 -0.000018865 0.000002848 0.000007452 13 1 0.000001899 -0.000008816 0.000004646 14 1 -0.000003015 -0.000001219 0.000013664 15 6 -0.032386286 0.042798233 -0.053815107 16 8 0.000028285 -0.000120775 0.000186099 17 6 -0.000114866 0.000111236 -0.000048820 18 6 -0.000139895 -0.000286650 -0.000014292 19 6 0.064198412 -0.084155721 0.106334445 20 1 0.000014635 -0.000009052 -0.000036171 21 1 -0.000095922 0.000019473 0.000024676 22 8 0.000029074 -0.000011061 -0.000029920 23 8 0.000000148 -0.000007499 0.000018740 ------------------------------------------------------------------- Cartesian Forces: Max 0.106334445 RMS 0.022128871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000175520 RMS 0.000040921 Search for a saddle point. Step number 41 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 35 36 37 38 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.02189 0.00572 0.00714 0.00792 0.01135 Eigenvalues --- 0.01448 0.01948 0.02311 0.02701 0.02755 Eigenvalues --- 0.03271 0.03368 0.03588 0.04127 0.04258 Eigenvalues --- 0.04367 0.04472 0.04629 0.04705 0.05257 Eigenvalues --- 0.06070 0.06415 0.06669 0.07038 0.07871 Eigenvalues --- 0.08655 0.09162 0.09889 0.10223 0.10608 Eigenvalues --- 0.10843 0.12085 0.13808 0.14296 0.17204 Eigenvalues --- 0.18035 0.20031 0.21678 0.25676 0.26488 Eigenvalues --- 0.28077 0.28409 0.29985 0.30816 0.31135 Eigenvalues --- 0.31676 0.32349 0.33127 0.33793 0.34253 Eigenvalues --- 0.36114 0.36331 0.36724 0.37517 0.38867 Eigenvalues --- 0.39429 0.41630 0.42338 0.52702 0.58207 Eigenvalues --- 0.71376 1.18283 1.19258 Eigenvectors required to have negative eigenvalues: D46 D61 D49 D52 D64 1 -0.39306 0.37827 -0.33877 -0.32623 0.28528 A43 D66 D76 A47 D60 1 -0.23866 -0.16688 -0.14807 -0.13685 0.12856 RFO step: Lambda0=5.279879502D-07 Lambda=-3.44350227D-06. Linear search not attempted -- option 19 set. SLEqS3 Cycle: 92 Max:0.157534E-03 RMS: 32.6918 Conv:0.156890E-03 Iteration 1 RMS(Cart)= 0.00015886 RMS(Int)= 0.55860873 New curvilinear step failed, DQL= 7.02D+00 SP=-2.02D-01. ITry= 1 IFail=1 DXMaxC= 9.60D-04 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00014336 RMS(Int)= 0.55856466 Iteration 2 RMS(Cart)= 0.00002166 RMS(Int)= 0.00107368 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00107333 ITry= 2 IFail=0 DXMaxC= 7.88D-04 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89846 -0.00002 0.00000 -0.00009 0.00000 2.89846 R2 2.87611 -0.00008 0.00000 -0.00019 0.00000 2.87610 R3 2.11333 0.00000 0.00000 0.00003 0.00000 2.11334 R4 2.11330 0.00000 0.00000 0.00002 0.00000 2.11330 R5 2.83459 -0.00006 0.00000 -0.00017 -0.00002 2.83458 R6 2.11421 -0.00001 0.00000 0.00004 0.00001 2.11422 R7 2.87308 -0.00012 0.00000 -0.00061 -0.00005 2.87303 R8 2.89791 -0.00008 0.00000 -0.00032 -0.00003 2.89788 R9 2.83430 0.00006 0.00000 0.00016 0.00002 2.83433 R10 2.13255 -0.00001 0.00000 0.00000 0.00000 2.13254 R11 2.93409 -0.00004 0.00000 -0.00004 -0.00002 2.93408 R12 2.11931 -0.00001 0.00000 -0.00003 0.00000 2.11931 R13 2.11598 -0.00003 0.00000 -0.00007 -0.00001 2.11597 R14 2.53441 0.00002 0.00000 -0.00005 0.00001 2.53442 R15 2.06479 0.00000 0.00000 0.00000 0.00000 2.06479 R16 2.06698 0.00000 0.00000 -0.00001 0.00000 2.06698 R17 2.62224 0.00003 0.00000 0.00005 0.00002 2.62225 R18 2.87061 0.00005 0.00000 0.00016 0.00002 2.87063 R19 2.31097 0.00002 0.00000 0.00000 0.00000 2.31097 R20 2.64022 -0.00007 0.00000 0.00006 0.00003 2.64025 R21 2.81777 -0.00011 0.00000 -0.00036 -0.00003 2.81774 R22 2.30248 0.00000 0.00000 -0.00002 0.00000 2.30248 R23 3.31437 0.00018 0.00000 0.00061 0.00004 3.31442 R24 2.12176 -0.00001 0.00000 0.00007 0.00001 2.12177 R25 2.20041 -0.00003 0.00000 -0.00026 -0.00002 2.20039 A1 1.85747 -0.00004 0.00000 0.00001 0.00001 1.85748 A2 1.92097 0.00001 0.00000 -0.00007 -0.00001 1.92096 A3 1.92825 0.00003 0.00000 0.00011 0.00001 1.92825 A4 1.93956 0.00000 0.00000 0.00006 0.00001 1.93957 A5 1.93642 0.00001 0.00000 0.00002 0.00000 1.93642 A6 1.88175 -0.00002 0.00000 -0.00013 -0.00001 1.88174 A7 1.86905 0.00003 0.00000 0.00029 0.00002 1.86907 A8 1.95905 0.00001 0.00000 -0.00026 -0.00002 1.95902 A9 1.83161 -0.00003 0.00000 0.00022 0.00002 1.83163 A10 1.96307 -0.00003 0.00000 -0.00014 -0.00001 1.96306 A11 1.90865 0.00001 0.00000 -0.00024 -0.00002 1.90863 A12 1.92681 0.00001 0.00000 0.00015 0.00001 1.92682 A13 1.94354 -0.00007 0.00000 -0.00069 -0.00006 1.94348 A14 1.88188 0.00003 0.00000 0.00012 0.00001 1.88189 A15 1.95908 -0.00001 0.00000 -0.00014 -0.00001 1.95908 A16 1.90384 0.00002 0.00000 0.00007 0.00001 1.90385 A17 1.90907 0.00008 0.00000 0.00099 0.00007 1.90914 A18 1.86386 -0.00004 0.00000 -0.00035 -0.00002 1.86384 A19 1.94084 0.00009 0.00000 0.00040 0.00003 1.94088 A20 1.92048 -0.00005 0.00000 -0.00036 -0.00003 1.92045 A21 1.86931 -0.00001 0.00000 -0.00007 -0.00001 1.86930 A22 1.92978 -0.00003 0.00000 0.00016 0.00002 1.92980 A23 1.87339 0.00003 0.00000 0.00024 0.00002 1.87341 A24 1.96653 -0.00001 0.00000 -0.00018 -0.00002 1.96651 A25 2.10121 0.00000 0.00000 0.00004 0.00000 2.10121 A26 2.21537 0.00002 0.00000 0.00014 0.00001 2.21538 A27 1.99852 0.00001 0.00000 0.00022 0.00002 1.99854 A28 2.08253 -0.00001 0.00000 -0.00017 -0.00002 2.08251 A29 2.20176 0.00000 0.00000 -0.00004 -0.00001 2.20175 A30 2.03434 -0.00007 0.00000 -0.00015 -0.00005 2.03429 A31 2.01864 -0.00001 0.00000 -0.00021 0.00000 2.01864 A32 2.22809 0.00008 0.00000 0.00034 0.00005 2.22814 A33 1.88208 0.00009 0.00000 0.00041 0.00005 1.88213 A34 1.87032 0.00002 0.00000 -0.00051 -0.00005 1.87028 A35 2.03432 0.00001 0.00000 0.00008 0.00001 2.03433 A36 2.37746 -0.00003 0.00000 0.00042 0.00004 2.37749 A37 1.99123 -0.00005 0.00000 0.00055 0.00008 1.99131 A38 2.03888 0.00007 0.00000 0.00053 0.00003 2.03891 A39 1.90315 -0.00001 0.00000 0.00011 0.00000 1.90315 A40 1.80261 -0.00001 0.00000 -0.00068 -0.00008 1.80253 A41 1.87857 0.00003 0.00000 -0.00041 -0.00005 1.87852 A42 1.83717 -0.00004 0.00000 -0.00024 -0.00001 1.83716 A43 3.14158 0.00013 0.00000 0.00026 -0.00006 3.14152 A44 1.61000 -0.00009 0.00000 -0.00023 0.00000 1.61000 A45 1.58755 0.00003 0.00000 -0.00041 -0.00007 1.58747 A46 1.53160 0.00001 0.00000 0.00006 0.00004 1.53164 A47 1.55403 0.00008 0.00000 0.00065 0.00002 1.55405 A48 1.83503 0.00005 0.00000 0.00056 0.00004 1.83507 A49 3.87063 0.00005 0.00000 0.00056 0.00005 3.87068 A50 4.13470 0.00000 0.00000 0.00009 0.00001 4.13471 D1 -1.16821 0.00001 0.00000 0.00094 0.00008 -1.16813 D2 2.95238 0.00002 0.00000 0.00108 0.00009 2.95248 D3 0.85925 0.00002 0.00000 0.00090 0.00008 0.85932 D4 0.93515 0.00000 0.00000 0.00098 0.00009 0.93524 D5 -1.22743 0.00001 0.00000 0.00112 0.00010 -1.22733 D6 2.96261 0.00001 0.00000 0.00094 0.00009 2.96270 D7 3.01131 0.00000 0.00000 0.00084 0.00007 3.01139 D8 0.84873 0.00001 0.00000 0.00098 0.00009 0.84881 D9 -1.24441 0.00001 0.00000 0.00081 0.00007 -1.24434 D10 0.27568 -0.00004 0.00000 -0.00161 -0.00014 0.27554 D11 2.34398 -0.00003 0.00000 -0.00168 -0.00015 2.34384 D12 -1.81566 -0.00003 0.00000 -0.00157 -0.00014 -1.81580 D13 0.25264 -0.00001 0.00000 -0.00164 -0.00015 0.25249 D14 2.37407 -0.00002 0.00000 -0.00146 -0.00013 2.37394 D15 -1.84082 0.00000 0.00000 -0.00153 -0.00014 -1.84095 D16 1.03791 -0.00001 0.00000 0.00002 0.00000 1.03791 D17 -2.09134 0.00000 0.00000 0.00003 0.00000 -2.09134 D18 -3.08516 0.00000 0.00000 -0.00019 -0.00002 -3.08518 D19 0.06878 0.00002 0.00000 -0.00018 -0.00002 0.06876 D20 -0.93781 0.00000 0.00000 -0.00028 -0.00003 -0.93783 D21 2.21613 0.00002 0.00000 -0.00027 -0.00002 2.21611 D22 2.91081 0.00002 0.00000 0.00156 0.00014 2.91095 D23 -1.26869 0.00002 0.00000 0.00152 0.00013 -1.26856 D24 0.81022 0.00002 0.00000 0.00165 0.00014 0.81037 D25 -1.37239 0.00004 0.00000 0.00190 0.00017 -1.37223 D26 0.73129 0.00004 0.00000 0.00186 0.00016 0.73145 D27 2.81020 0.00004 0.00000 0.00199 0.00017 2.81037 D28 0.79635 0.00002 0.00000 0.00166 0.00015 0.79650 D29 2.90003 0.00002 0.00000 0.00162 0.00014 2.90017 D30 -1.30425 0.00002 0.00000 0.00175 0.00015 -1.30409 D31 0.72951 0.00001 0.00000 0.00123 0.00011 0.72962 D32 -1.36933 0.00002 0.00000 0.00148 0.00013 -1.36920 D33 2.87800 0.00001 0.00000 0.00114 0.00009 2.87810 D34 2.81751 0.00000 0.00000 0.00099 0.00009 2.81760 D35 0.71867 0.00002 0.00000 0.00124 0.00011 0.71878 D36 -1.31719 0.00001 0.00000 0.00090 0.00008 -1.31711 D37 -1.41759 -0.00004 0.00000 0.00055 0.00007 -1.41753 D38 2.76675 -0.00002 0.00000 0.00080 0.00009 2.76684 D39 0.73090 -0.00003 0.00000 0.00046 0.00006 0.73095 D40 -0.94750 0.00001 0.00000 -0.00031 -0.00003 -0.94753 D41 2.22212 0.00001 0.00000 -0.00063 -0.00005 2.22207 D42 -3.02241 0.00001 0.00000 -0.00009 -0.00001 -3.02242 D43 0.14722 0.00001 0.00000 -0.00040 -0.00004 0.14718 D44 1.22798 0.00000 0.00000 -0.00026 -0.00003 1.22794 D45 -1.88558 0.00000 0.00000 -0.00058 -0.00006 -1.88564 D46 -1.32711 -0.00002 0.00000 -0.00097 0.00000 -1.32711 D47 0.94979 0.00003 0.00000 0.00141 0.00011 0.94990 D48 -0.88617 -0.00003 0.00000 0.00087 0.00007 -0.88610 D49 2.78968 0.00002 0.00000 -0.00071 0.00003 2.78972 D50 -1.21660 0.00007 0.00000 0.00167 0.00014 -1.21646 D51 -3.05256 0.00001 0.00000 0.00113 0.00011 -3.05245 D52 0.73169 -0.00002 0.00000 -0.00112 0.00000 0.73169 D53 3.00859 0.00003 0.00000 0.00126 0.00011 3.00870 D54 1.17263 -0.00002 0.00000 0.00072 0.00007 1.17270 D55 0.03577 0.00003 0.00000 -0.00005 -0.00001 0.03577 D56 -3.13609 0.00003 0.00000 0.00028 0.00002 -3.13607 D57 -3.11914 0.00002 0.00000 -0.00007 -0.00001 -3.11915 D58 -0.00782 0.00001 0.00000 0.00027 0.00002 -0.00780 D59 -0.39378 0.00006 0.00000 0.00353 0.00032 -0.39345 D60 2.68343 0.00001 0.00000 0.00313 0.00029 2.68371 D61 2.91468 -0.00004 0.00000 0.00117 0.00001 2.91469 D62 0.63778 -0.00009 0.00000 -0.00120 -0.00010 0.63768 D63 2.47374 -0.00004 0.00000 -0.00067 -0.00006 2.47367 D64 -0.15359 0.00002 0.00000 0.00166 0.00005 -0.15353 D65 -2.43048 -0.00003 0.00000 -0.00072 -0.00006 -2.43054 D66 -0.59453 0.00002 0.00000 -0.00019 -0.00002 -0.59454 D67 -0.15812 -0.00003 0.00000 -0.00428 -0.00039 -0.15851 D68 3.02542 -0.00001 0.00000 -0.00404 -0.00037 3.02506 D69 2.77622 0.00004 0.00000 0.00401 0.00036 2.77659 D70 0.54515 -0.00001 0.00000 0.00349 0.00032 0.54547 D71 -1.39267 0.00002 0.00000 0.00420 0.00038 -1.39229 D72 -0.41961 0.00002 0.00000 0.00368 0.00033 -0.41928 D73 -2.65069 -0.00004 0.00000 0.00316 0.00029 -2.65040 D74 1.69468 -0.00001 0.00000 0.00387 0.00035 1.69503 D75 0.28575 -0.00005 0.00000 -0.00226 -0.00018 0.28557 D76 -2.85585 0.00004 0.00000 -0.00206 -0.00023 -2.85608 D77 1.88453 -0.00004 0.00000 -0.00272 -0.00026 1.88427 D78 2.48669 -0.00007 0.00000 -0.00174 -0.00011 2.48658 D79 -0.65491 0.00003 0.00000 -0.00153 -0.00016 -0.65507 D80 -2.19771 -0.00006 0.00000 -0.00220 -0.00019 -2.19790 D81 -1.82827 -0.00006 0.00000 -0.00254 -0.00020 -1.82847 D82 1.31331 0.00004 0.00000 -0.00234 -0.00024 1.31307 D83 -0.22949 -0.00005 0.00000 -0.00301 -0.00027 -0.22976 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.000788 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-2.140053D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5338 -DE/DX = 0.0 ! ! R2 R(1,4) 1.522 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.1183 -DE/DX = 0.0 ! ! R4 R(1,6) 1.1183 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5 -DE/DX = -0.0001 ! ! R6 R(2,12) 1.1188 -DE/DX = 0.0 ! ! R7 R(2,18) 1.5204 -DE/DX = -0.0001 ! ! R8 R(3,4) 1.5335 -DE/DX = -0.0001 ! ! R9 R(3,10) 1.4998 -DE/DX = 0.0001 ! ! R10 R(3,11) 1.1285 -DE/DX = 0.0 ! ! R11 R(3,19) 1.5527 -DE/DX = 0.0 ! ! R12 R(4,7) 1.1215 -DE/DX = 0.0 ! ! R13 R(4,8) 1.1197 -DE/DX = 0.0 ! ! R14 R(9,10) 1.3412 -DE/DX = 0.0 ! ! R15 R(9,13) 1.0926 -DE/DX = 0.0 ! ! R16 R(10,14) 1.0938 -DE/DX = 0.0 ! ! R17 R(15,16) 1.3876 -DE/DX = 0.0 ! ! R18 R(15,19) 1.5191 -DE/DX = 0.0 ! ! R19 R(15,22) 1.2229 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3971 -DE/DX = -0.0001 ! ! R21 R(17,18) 1.4911 -DE/DX = -0.0001 ! ! R22 R(17,23) 1.2184 -DE/DX = 0.0 ! ! R23 R(18,19) 1.7539 -DE/DX = 0.0002 ! ! R24 R(18,20) 1.1228 -DE/DX = 0.0 ! ! R25 R(19,21) 1.1644 -DE/DX = 0.0 ! ! A1 A(2,1,4) 106.4253 -DE/DX = 0.0 ! ! A2 A(2,1,5) 110.0634 -DE/DX = 0.0 ! ! A3 A(2,1,6) 110.4805 -DE/DX = 0.0 ! ! A4 A(4,1,5) 111.1289 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.9488 -DE/DX = 0.0 ! ! A6 A(5,1,6) 107.8164 -DE/DX = 0.0 ! ! A7 A(1,2,9) 107.0888 -DE/DX = 0.0 ! ! A8 A(1,2,12) 112.2451 -DE/DX = 0.0 ! ! A9 A(1,2,18) 104.9435 -DE/DX = 0.0 ! ! A10 A(9,2,12) 112.4755 -DE/DX = 0.0 ! ! A11 A(9,2,18) 109.3573 -DE/DX = 0.0 ! ! A12 A(12,2,18) 110.3982 -DE/DX = 0.0 ! ! A13 A(4,3,10) 111.3567 -DE/DX = -0.0001 ! ! A14 A(4,3,11) 107.8235 -DE/DX = 0.0 ! ! A15 A(4,3,19) 112.2473 -DE/DX = 0.0 ! ! A16 A(10,3,11) 109.0821 -DE/DX = 0.0 ! ! A17 A(10,3,19) 109.3815 -DE/DX = 0.0001 ! ! A18 A(11,3,19) 106.7912 -DE/DX = 0.0 ! ! A19 A(1,4,3) 111.2022 -DE/DX = 0.0001 ! ! A20 A(1,4,7) 110.0354 -DE/DX = -0.0001 ! ! A21 A(3,4,7) 107.1035 -DE/DX = 0.0 ! ! A22 A(3,4,8) 110.5684 -DE/DX = 0.0 ! ! A23 A(7,4,8) 107.3371 -DE/DX = 0.0 ! ! A24 A(2,9,10) 112.6739 -DE/DX = 0.0 ! ! A25 A(2,9,13) 120.3905 -DE/DX = 0.0 ! ! A26 A(10,9,13) 126.9312 -DE/DX = 0.0 ! ! A27 A(3,10,9) 114.5066 -DE/DX = 0.0 ! ! A28 A(3,10,14) 119.32 -DE/DX = 0.0 ! ! A29 A(9,10,14) 126.1513 -DE/DX = 0.0 ! ! A30 A(16,15,19) 116.559 -DE/DX = -0.0001 ! ! A31 A(16,15,22) 115.6597 -DE/DX = 0.0 ! ! A32 A(19,15,22) 127.6603 -DE/DX = 0.0001 ! ! A33 A(15,16,17) 107.8351 -DE/DX = 0.0001 ! ! A34 A(16,17,18) 107.1615 -DE/DX = 0.0 ! ! A35 A(16,17,23) 116.558 -DE/DX = 0.0 ! ! A36 A(18,17,23) 136.2182 -DE/DX = 0.0 ! ! A37 A(2,18,17) 114.0891 -DE/DX = 0.0 ! ! A38 A(2,18,19) 116.819 -DE/DX = 0.0001 ! ! A39 A(2,18,20) 109.0422 -DE/DX = 0.0 ! ! A40 A(17,18,19) 103.2821 -DE/DX = 0.0 ! ! A41 A(17,18,20) 107.6339 -DE/DX = 0.0 ! ! A42 A(19,18,20) 105.262 -DE/DX = 0.0 ! ! A43 A(3,19,15) 179.999 -DE/DX = 0.0001 ! ! A44 A(3,19,18) 92.2463 -DE/DX = -0.0001 ! ! A45 A(3,19,21) 90.9598 -DE/DX = 0.0 ! ! A46 A(15,19,18) 87.7543 -DE/DX = 0.0 ! ! A47 A(15,19,21) 89.0393 -DE/DX = 0.0001 ! ! A48 A(18,19,21) 105.1394 -DE/DX = 0.0001 ! ! A49 L(1,4,8,3,-1) 221.7706 -DE/DX = 0.0001 ! ! A50 L(1,4,8,3,-2) 236.9006 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -66.9337 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 169.1592 -DE/DX = 0.0 ! ! D3 D(4,1,2,18) 49.2312 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 53.5804 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -70.3267 -DE/DX = 0.0 ! ! D6 D(5,1,2,18) 169.7453 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) 172.5355 -DE/DX = 0.0 ! ! D8 D(6,1,2,12) 48.6284 -DE/DX = 0.0 ! ! D9 D(6,1,2,18) -71.2996 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 15.7955 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 134.3004 -DE/DX = 0.0 ! ! D12 D(5,1,4,3) -104.0298 -DE/DX = 0.0 ! ! D13 D(5,1,4,7) 14.4751 -DE/DX = 0.0 ! ! D14 D(6,1,4,3) 136.0242 -DE/DX = 0.0 ! ! D15 D(6,1,4,7) -105.4709 -DE/DX = 0.0 ! ! D16 D(1,2,9,10) 59.468 -DE/DX = 0.0 ! ! D17 D(1,2,9,13) -119.8248 -DE/DX = 0.0 ! ! D18 D(12,2,9,10) -176.7664 -DE/DX = 0.0 ! ! D19 D(12,2,9,13) 3.9409 -DE/DX = 0.0 ! ! D20 D(18,2,9,10) -53.7323 -DE/DX = 0.0 ! ! D21 D(18,2,9,13) 126.975 -DE/DX = 0.0 ! ! D22 D(1,2,18,17) 166.7773 -DE/DX = 0.0 ! ! D23 D(1,2,18,19) -72.6904 -DE/DX = 0.0 ! ! D24 D(1,2,18,20) 46.4223 -DE/DX = 0.0 ! ! D25 D(9,2,18,17) -78.6324 -DE/DX = 0.0 ! ! D26 D(9,2,18,19) 41.8999 -DE/DX = 0.0 ! ! D27 D(9,2,18,20) 161.0126 -DE/DX = 0.0 ! ! D28 D(12,2,18,17) 45.6273 -DE/DX = 0.0 ! ! D29 D(12,2,18,19) 166.1596 -DE/DX = 0.0 ! ! D30 D(12,2,18,20) -74.7277 -DE/DX = 0.0 ! ! D31 D(10,3,4,1) 41.798 -DE/DX = 0.0 ! ! D32 D(10,3,4,7) -78.4566 -DE/DX = 0.0 ! ! D33 D(10,3,4,8) 164.8974 -DE/DX = 0.0 ! ! D34 D(11,3,4,1) 161.4312 -DE/DX = 0.0 ! ! D35 D(11,3,4,7) 41.1765 -DE/DX = 0.0 ! ! D36 D(11,3,4,8) -75.4694 -DE/DX = 0.0 ! ! D37 D(19,3,4,1) -81.2222 -DE/DX = 0.0 ! ! D38 D(19,3,4,7) 158.5232 -DE/DX = 0.0 ! ! D39 D(19,3,4,8) 41.8772 -DE/DX = 0.0 ! ! D40 D(4,3,10,9) -54.2879 -DE/DX = 0.0 ! ! D41 D(4,3,10,14) 127.3184 -DE/DX = 0.0 ! ! D42 D(11,3,10,9) -173.1714 -DE/DX = 0.0 ! ! D43 D(11,3,10,14) 8.4348 -DE/DX = 0.0 ! ! D44 D(19,3,10,9) 70.3578 -DE/DX = 0.0 ! ! D45 D(19,3,10,14) -108.0359 -DE/DX = 0.0 ! ! D46 D(4,3,19,15) -76.0377 -DE/DX = 0.0 ! ! D47 D(4,3,19,18) 54.4189 -DE/DX = 0.0 ! ! D48 D(4,3,19,21) -50.7736 -DE/DX = 0.0 ! ! D49 D(10,3,19,15) 159.8371 -DE/DX = 0.0 ! ! D50 D(10,3,19,18) -69.7063 -DE/DX = 0.0001 ! ! D51 D(10,3,19,21) -174.8988 -DE/DX = 0.0 ! ! D52 D(11,3,19,15) 41.9229 -DE/DX = 0.0 ! ! D53 D(11,3,19,18) 172.3795 -DE/DX = 0.0 ! ! D54 D(11,3,19,21) 67.187 -DE/DX = 0.0 ! ! D55 D(2,9,10,3) 2.0496 -DE/DX = 0.0 ! ! D56 D(2,9,10,14) -179.6849 -DE/DX = 0.0 ! ! D57 D(13,9,10,3) -178.7137 -DE/DX = 0.0 ! ! D58 D(13,9,10,14) -0.4482 -DE/DX = 0.0 ! ! D59 D(19,15,16,17) -22.5617 -DE/DX = 0.0001 ! ! D60 D(22,15,16,17) 153.7491 -DE/DX = 0.0 ! ! D61 D(16,15,19,3) 166.9987 -DE/DX = 0.0 ! ! D62 D(16,15,19,18) 36.5421 -DE/DX = -0.0001 ! ! D63 D(16,15,19,21) 141.7346 -DE/DX = 0.0 ! ! D64 D(22,15,19,3) -8.7998 -DE/DX = 0.0 ! ! D65 D(22,15,19,18) -139.2564 -DE/DX = 0.0 ! ! D66 D(22,15,19,21) -34.0639 -DE/DX = 0.0 ! ! D67 D(15,16,17,18) -9.0596 -DE/DX = 0.0 ! ! D68 D(15,16,17,23) 173.344 -DE/DX = 0.0 ! ! D69 D(16,17,18,2) 159.066 -DE/DX = 0.0 ! ! D70 D(16,17,18,19) 31.2347 -DE/DX = 0.0 ! ! D71 D(16,17,18,20) -79.7942 -DE/DX = 0.0 ! ! D72 D(23,17,18,2) -24.0419 -DE/DX = 0.0 ! ! D73 D(23,17,18,19) -151.8731 -DE/DX = 0.0 ! ! D74 D(23,17,18,20) 97.0979 -DE/DX = 0.0 ! ! D75 D(2,18,19,3) 16.3724 -DE/DX = -0.0001 ! ! D76 D(2,18,19,15) -163.6284 -DE/DX = 0.0 ! ! D77 D(2,18,19,21) 107.9757 -DE/DX = 0.0 ! ! D78 D(17,18,19,3) 142.477 -DE/DX = -0.0001 ! ! D79 D(17,18,19,15) -37.5237 -DE/DX = 0.0 ! ! D80 D(17,18,19,21) -125.9197 -DE/DX = -0.0001 ! ! D81 D(20,18,19,3) -104.752 -DE/DX = -0.0001 ! ! D82 D(20,18,19,15) 75.2472 -DE/DX = 0.0 ! ! D83 D(20,18,19,21) -13.1487 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.788299 -0.808805 1.475858 2 6 0 -0.689263 -1.376067 0.054256 3 6 0 -0.947143 1.147794 -0.106140 4 6 0 -0.705044 0.704975 1.341941 5 1 0 -1.754103 -1.119360 1.946429 6 1 0 0.043829 -1.200273 2.112201 7 1 0 -1.495728 1.190492 1.971887 8 1 0 0.286507 1.076264 1.706303 9 6 0 -1.930642 -0.955921 -0.675446 10 6 0 -2.070782 0.376670 -0.732517 11 1 0 -1.214875 2.243977 -0.091963 12 1 0 -0.545486 -2.485575 0.050031 13 1 0 -2.613153 -1.705863 -1.082416 14 1 0 -2.894265 0.919202 -1.205727 15 6 0 1.571228 0.871841 -1.843126 16 8 0 1.736683 -0.334390 -2.508816 17 6 0 0.990995 -1.302622 -1.831702 18 6 0 0.515974 -0.683193 -0.561252 19 6 0 0.325808 1.008297 -0.984137 20 1 0 1.367556 -0.711103 0.169966 21 1 0 0.956077 1.591158 -0.197449 22 8 0 2.486350 1.673841 -1.965050 23 8 0 0.921700 -2.400976 -2.354548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533801 0.000000 3 C 2.521157 2.542066 0.000000 4 C 1.521971 2.447267 1.533506 0.000000 5 H 1.118328 2.186344 3.162944 2.189550 0.000000 6 H 1.118310 2.191680 3.378828 2.187254 1.807370 7 H 2.178002 3.303773 2.149643 1.121490 2.324398 8 H 2.182154 3.113729 2.193618 1.119727 3.007077 9 C 2.440225 1.500003 2.391024 2.886263 2.632889 10 C 2.815498 2.366367 1.499849 2.505275 3.084662 11 H 3.458252 3.660924 1.128494 2.164379 3.969616 12 H 2.214385 1.118794 3.658837 3.445882 2.631278 13 H 3.267961 2.258792 3.445586 3.915422 3.202476 14 H 3.822565 3.423134 2.247806 3.365887 3.923238 15 C 4.405405 3.709847 3.071719 3.918407 5.420648 16 O 4.741121 3.679625 3.895207 4.676606 5.714103 17 C 3.788100 2.526955 3.569101 4.120559 4.673695 18 C 2.422132 1.520368 2.387541 2.653308 3.410565 19 C 3.254946 2.791742 1.552656 2.562284 4.176263 20 H 2.522422 2.164734 2.981537 2.770284 3.614865 21 H 3.406263 3.402193 1.956311 2.431947 4.391833 22 O 5.359730 4.843971 3.939688 4.696796 6.409608 23 O 4.486772 3.073757 4.598009 5.094828 5.225023 6 7 8 9 10 6 H 0.000000 7 H 2.847048 0.000000 8 H 2.325138 1.805532 0.000000 9 C 3.424794 3.435784 3.836437 0.000000 10 C 3.879529 2.882151 3.463248 1.341154 0.000000 11 H 4.278497 2.334135 2.617530 3.330483 2.151679 12 H 2.500367 4.255580 4.015239 2.187423 3.336369 13 H 4.185779 4.355029 4.891340 1.092639 2.180261 14 H 4.912557 3.482346 4.315310 2.173903 1.093798 15 C 4.719238 4.905311 3.780310 4.119135 3.839646 16 O 4.996929 5.731531 4.675487 4.146904 4.261177 17 C 4.057335 5.183310 4.321213 3.161185 3.660971 18 C 2.763628 3.738239 2.879262 2.464416 2.800705 19 C 3.813739 3.476962 2.691585 3.007492 2.491167 20 H 2.400795 3.880899 2.593005 3.413615 3.717512 21 H 3.736143 3.298166 2.082717 3.879334 3.305019 22 O 5.554315 5.620502 4.321486 5.299862 4.895839 23 O 4.707886 6.120510 5.383789 3.611568 4.393319 11 12 13 14 15 11 H 0.000000 12 H 4.778798 0.000000 13 H 4.305510 2.483069 0.000000 14 H 2.411607 4.322754 2.642952 0.000000 15 C 3.565347 4.397358 4.973155 4.511003 0.000000 16 O 4.604438 4.047665 4.778768 4.971440 1.387628 17 C 4.524480 2.702050 3.703231 4.519247 2.250574 18 C 3.432841 2.179207 3.333001 3.822662 2.274839 19 C 2.167161 3.746439 4.001727 3.228918 1.519063 20 H 3.933199 2.612062 4.289994 4.765873 2.568994 21 H 2.269435 4.351516 4.938918 4.036494 1.898442 22 O 4.187192 5.527506 6.181130 5.486080 1.222914 23 O 5.591050 2.818119 3.820562 5.187000 3.375614 16 17 18 19 20 16 O 0.000000 17 C 1.397142 0.000000 18 C 2.324823 1.491101 0.000000 19 C 2.473464 2.549743 1.753891 0.000000 20 H 2.730209 2.120936 1.122788 2.318087 0.000000 21 H 3.107973 3.323547 2.344934 1.164407 2.367427 22 O 2.211486 3.333646 3.377668 2.464362 3.390862 23 O 2.226830 1.218422 2.516208 3.722400 3.070445 21 22 23 21 H 0.000000 22 O 2.339442 0.000000 23 O 4.537774 4.382233 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.192552 -0.237661 -1.193613 2 6 0 1.201438 -1.099713 -0.401713 3 6 0 1.178964 1.247789 0.573392 4 6 0 1.976132 1.197556 -0.735669 5 1 0 3.240040 -0.572203 -0.989877 6 1 0 2.008540 -0.338933 -2.292021 7 1 0 2.963774 1.691360 -0.539561 8 1 0 1.459757 1.789448 -1.533672 9 6 0 1.628481 -1.054682 1.035511 10 6 0 1.637885 0.190643 1.533277 11 1 0 1.341214 2.263388 1.037863 12 1 0 1.139071 -2.144554 -0.796830 13 1 0 1.901855 -1.973415 1.559970 14 1 0 1.916945 0.476437 2.551531 15 6 0 -1.843213 0.958153 0.106473 16 8 0 -2.355718 -0.330884 0.141594 17 6 0 -1.307635 -1.215491 -0.124858 18 6 0 -0.137664 -0.395591 -0.551838 19 6 0 -0.348649 1.101375 0.337384 20 1 0 -0.289108 -0.122567 -1.630344 21 1 0 -0.324226 1.940462 -0.469573 22 8 0 -2.643124 1.838505 -0.177501 23 8 0 -1.554610 -2.403082 -0.010039 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3239875 0.7909136 0.6146442 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.57976 -1.49844 -1.45395 -1.37622 -1.21353 Alpha occ. eigenvalues -- -1.19453 -1.18277 -0.98561 -0.91085 -0.86665 Alpha occ. eigenvalues -- -0.85353 -0.76594 -0.70250 -0.68452 -0.66914 Alpha occ. eigenvalues -- -0.66269 -0.61323 -0.60654 -0.58994 -0.56011 Alpha occ. eigenvalues -- -0.55428 -0.54027 -0.53336 -0.51540 -0.50504 Alpha occ. eigenvalues -- -0.48957 -0.47283 -0.46342 -0.45883 -0.44028 Alpha occ. eigenvalues -- -0.43107 -0.42516 -0.39957 -0.38292 Alpha virt. eigenvalues -- -0.01118 0.01239 0.02298 0.03895 0.06371 Alpha virt. eigenvalues -- 0.07270 0.08672 0.10410 0.11096 0.11404 Alpha virt. eigenvalues -- 0.11879 0.12157 0.12347 0.12999 0.13547 Alpha virt. eigenvalues -- 0.13731 0.14295 0.14479 0.15148 0.15222 Alpha virt. eigenvalues -- 0.15726 0.16107 0.16489 0.18057 0.18628 Alpha virt. eigenvalues -- 0.19504 0.21727 0.22365 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.158629 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.068004 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.975278 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.160355 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.900378 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.908614 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.896932 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.908261 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.149071 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.172108 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.898425 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871954 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.848299 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852665 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.629768 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.236945 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.682383 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.204655 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.181130 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.870730 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.908443 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265454 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.251522 Mulliken charges: 1 1 C -0.158629 2 C -0.068004 3 C 0.024722 4 C -0.160355 5 H 0.099622 6 H 0.091386 7 H 0.103068 8 H 0.091739 9 C -0.149071 10 C -0.172108 11 H 0.101575 12 H 0.128046 13 H 0.151701 14 H 0.147335 15 C 0.370232 16 O -0.236945 17 C 0.317617 18 C -0.204655 19 C -0.181130 20 H 0.129270 21 H 0.091557 22 O -0.265454 23 O -0.251522 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.032379 2 C 0.060043 3 C 0.126297 4 C 0.034453 9 C 0.002630 10 C -0.024773 15 C 0.370232 16 O -0.236945 17 C 0.317617 18 C -0.075385 19 C -0.089573 22 O -0.265454 23 O -0.251522 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5367 Y= 1.2917 Z= -1.0214 Tot= 5.7764 N-N= 4.681817662842D+02 E-N=-8.380934408687D+02 KE=-4.714498122338D+01 1|1| IMPERIAL COLLEGE-CHWS-117|FTS|RAM1|ZDO|C10H10O3|SDS111|18-Mar-201 4|0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity||Title Card Required||0,1|C,-0.7882994171,-0.8088052413,1.4758578246|C,-0.68926332 79,-1.3760666105,0.0542560167|C,-0.9471425644,1.1477941523,-0.10614040 81|C,-0.7050441701,0.7049751851,1.3419413826|H,-1.7541029924,-1.119360 4443,1.9464287683|H,0.0438287638,-1.2002731747,2.1122005225|H,-1.49572 7968,1.1904923267,1.9718868664|H,0.2865070425,1.0762635434,1.706302912 7|C,-1.9306417241,-0.955920533,-0.6754461734|C,-2.0707820766,0.3766699 474,-0.7325168094|H,-1.2148753207,2.2439772791,-0.0919628815|H,-0.5454 858699,-2.4855753593,0.050030823|H,-2.6131527855,-1.7058626806,-1.0824 158964|H,-2.8942650552,0.9192021896,-1.2057272848|C,1.5712276446,0.871 8406072,-1.8431258664|O,1.7366828416,-0.3343897679,-2.5088158631|C,0.9 909953786,-1.3026215278,-1.8317024326|C,0.5159735186,-0.6831932411,-0. 5612520171|C,0.3258081944,1.0082973745,-0.9841369185|H,1.3675563115,-0 .7111027891,0.1699660138|H,0.9560768316,1.5911577889,-0.1974486225|O,2 .4863501644,1.6738407073,-1.9650497326|O,0.9217004602,-2.4009761518,-2 .3545484444||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0199081|RMSD=7.9 95e-009|RMSF=2.213e-002|Dipole=-1.2926831,0.2833698,1.8475665|PG=C01 [ X(C10H10O3)]||@ I WANT TO KNOW HOW GOD CREATED THE WORLD. I AM NOT INTERESTED IN THIS OR THAT PHENOMENON, IN THE SPECTRUM OF THIS OR THAT ELEMENT. I WANT TO KNOW HIS THOUGHTS, THE REST ARE DETAILS. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 2 minutes 46.0 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 18 16:06:55 2014. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\endo_am1_optfreq no eigen v5.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7882994171,-0.8088052413,1.4758578246 C,0,-0.6892633279,-1.3760666105,0.0542560167 C,0,-0.9471425644,1.1477941523,-0.1061404081 C,0,-0.7050441701,0.7049751851,1.3419413826 H,0,-1.7541029924,-1.1193604443,1.9464287683 H,0,0.0438287638,-1.2002731747,2.1122005225 H,0,-1.495727968,1.1904923267,1.9718868664 H,0,0.2865070425,1.0762635434,1.7063029127 C,0,-1.9306417241,-0.955920533,-0.6754461734 C,0,-2.0707820766,0.3766699474,-0.7325168094 H,0,-1.2148753207,2.2439772791,-0.0919628815 H,0,-0.5454858699,-2.4855753593,0.050030823 H,0,-2.6131527855,-1.7058626806,-1.0824158964 H,0,-2.8942650552,0.9192021896,-1.2057272848 C,0,1.5712276446,0.8718406072,-1.8431258664 O,0,1.7366828416,-0.3343897679,-2.5088158631 C,0,0.9909953786,-1.3026215278,-1.8317024326 C,0,0.5159735186,-0.6831932411,-0.5612520171 C,0,0.3258081944,1.0082973745,-0.9841369185 H,0,1.3675563115,-0.7111027891,0.1699660138 H,0,0.9560768316,1.5911577889,-0.1974486225 O,0,2.4863501644,1.6738407073,-1.9650497326 O,0,0.9217004602,-2.4009761518,-2.3545484444 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5338 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.522 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1183 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1183 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.5 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.1188 calculate D2E/DX2 analytically ! ! R7 R(2,18) 1.5204 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5335 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.4998 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.1285 calculate D2E/DX2 analytically ! ! R11 R(3,19) 1.5527 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.1215 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.1197 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.3412 calculate D2E/DX2 analytically ! ! R15 R(9,13) 1.0926 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.0938 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.3876 calculate D2E/DX2 analytically ! ! R18 R(15,19) 1.5191 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.2229 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.3971 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.4911 calculate D2E/DX2 analytically ! ! R22 R(17,23) 1.2184 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.7539 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.1228 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.1644 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 106.4253 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 110.0634 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 110.4805 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 111.1289 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 110.9488 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 107.8164 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 107.0888 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 112.2451 calculate D2E/DX2 analytically ! ! A9 A(1,2,18) 104.9435 calculate D2E/DX2 analytically ! ! A10 A(9,2,12) 112.4755 calculate D2E/DX2 analytically ! ! A11 A(9,2,18) 109.3573 calculate D2E/DX2 analytically ! ! A12 A(12,2,18) 110.3982 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 111.3567 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 107.8235 calculate D2E/DX2 analytically ! ! A15 A(4,3,19) 112.2473 calculate D2E/DX2 analytically ! ! A16 A(10,3,11) 109.0821 calculate D2E/DX2 analytically ! ! A17 A(10,3,19) 109.3815 calculate D2E/DX2 analytically ! ! A18 A(11,3,19) 106.7912 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 111.2022 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 110.0354 calculate D2E/DX2 analytically ! ! A21 A(3,4,7) 107.1035 calculate D2E/DX2 analytically ! ! A22 A(3,4,8) 110.5684 calculate D2E/DX2 analytically ! ! A23 A(7,4,8) 107.3371 calculate D2E/DX2 analytically ! ! A24 A(2,9,10) 112.6739 calculate D2E/DX2 analytically ! ! A25 A(2,9,13) 120.3905 calculate D2E/DX2 analytically ! ! A26 A(10,9,13) 126.9312 calculate D2E/DX2 analytically ! ! A27 A(3,10,9) 114.5066 calculate D2E/DX2 analytically ! ! A28 A(3,10,14) 119.32 calculate D2E/DX2 analytically ! ! A29 A(9,10,14) 126.1513 calculate D2E/DX2 analytically ! ! A30 A(16,15,19) 116.559 calculate D2E/DX2 analytically ! ! A31 A(16,15,22) 115.6597 calculate D2E/DX2 analytically ! ! A32 A(19,15,22) 127.6603 calculate D2E/DX2 analytically ! ! A33 A(15,16,17) 107.8351 calculate D2E/DX2 analytically ! ! A34 A(16,17,18) 107.1615 calculate D2E/DX2 analytically ! ! A35 A(16,17,23) 116.558 calculate D2E/DX2 analytically ! ! A36 A(18,17,23) 136.2182 calculate D2E/DX2 analytically ! ! A37 A(2,18,17) 114.0891 calculate D2E/DX2 analytically ! ! A38 A(2,18,19) 116.819 calculate D2E/DX2 analytically ! ! A39 A(2,18,20) 109.0422 calculate D2E/DX2 analytically ! ! A40 A(17,18,19) 103.2821 calculate D2E/DX2 analytically ! ! A41 A(17,18,20) 107.6339 calculate D2E/DX2 analytically ! ! A42 A(19,18,20) 105.262 calculate D2E/DX2 analytically ! ! A43 A(3,19,15) 179.999 calculate D2E/DX2 analytically ! ! A44 A(3,19,18) 92.2463 calculate D2E/DX2 analytically ! ! A45 A(3,19,21) 90.9598 calculate D2E/DX2 analytically ! ! A46 A(15,19,18) 87.7543 calculate D2E/DX2 analytically ! ! A47 A(15,19,21) 89.0393 calculate D2E/DX2 analytically ! ! A48 A(18,19,21) 105.1394 calculate D2E/DX2 analytically ! ! A49 L(1,4,8,3,-1) 221.7706 calculate D2E/DX2 analytically ! ! A50 L(1,4,8,3,-2) 236.9006 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -66.9337 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 169.1592 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,18) 49.2312 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 53.5804 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -70.3267 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,18) 169.7453 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) 172.5355 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,12) 48.6284 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,18) -71.2996 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 15.7955 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 134.3004 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,3) -104.0298 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,7) 14.4751 calculate D2E/DX2 analytically ! ! D14 D(6,1,4,3) 136.0242 calculate D2E/DX2 analytically ! ! D15 D(6,1,4,7) -105.4709 calculate D2E/DX2 analytically ! ! D16 D(1,2,9,10) 59.468 calculate D2E/DX2 analytically ! ! D17 D(1,2,9,13) -119.8248 calculate D2E/DX2 analytically ! ! D18 D(12,2,9,10) -176.7664 calculate D2E/DX2 analytically ! ! D19 D(12,2,9,13) 3.9409 calculate D2E/DX2 analytically ! ! D20 D(18,2,9,10) -53.7323 calculate D2E/DX2 analytically ! ! D21 D(18,2,9,13) 126.975 calculate D2E/DX2 analytically ! ! D22 D(1,2,18,17) 166.7773 calculate D2E/DX2 analytically ! ! D23 D(1,2,18,19) -72.6904 calculate D2E/DX2 analytically ! ! D24 D(1,2,18,20) 46.4223 calculate D2E/DX2 analytically ! ! D25 D(9,2,18,17) -78.6324 calculate D2E/DX2 analytically ! ! D26 D(9,2,18,19) 41.8999 calculate D2E/DX2 analytically ! ! D27 D(9,2,18,20) 161.0126 calculate D2E/DX2 analytically ! ! D28 D(12,2,18,17) 45.6273 calculate D2E/DX2 analytically ! ! D29 D(12,2,18,19) 166.1596 calculate D2E/DX2 analytically ! ! D30 D(12,2,18,20) -74.7277 calculate D2E/DX2 analytically ! ! D31 D(10,3,4,1) 41.798 calculate D2E/DX2 analytically ! ! D32 D(10,3,4,7) -78.4566 calculate D2E/DX2 analytically ! ! D33 D(10,3,4,8) 164.8974 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,1) 161.4312 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,7) 41.1765 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,8) -75.4694 calculate D2E/DX2 analytically ! ! D37 D(19,3,4,1) -81.2222 calculate D2E/DX2 analytically ! ! D38 D(19,3,4,7) 158.5232 calculate D2E/DX2 analytically ! ! D39 D(19,3,4,8) 41.8772 calculate D2E/DX2 analytically ! ! D40 D(4,3,10,9) -54.2879 calculate D2E/DX2 analytically ! ! D41 D(4,3,10,14) 127.3184 calculate D2E/DX2 analytically ! ! D42 D(11,3,10,9) -173.1714 calculate D2E/DX2 analytically ! ! D43 D(11,3,10,14) 8.4348 calculate D2E/DX2 analytically ! ! D44 D(19,3,10,9) 70.3578 calculate D2E/DX2 analytically ! ! D45 D(19,3,10,14) -108.0359 calculate D2E/DX2 analytically ! ! D46 D(4,3,19,15) -76.0377 calculate D2E/DX2 analytically ! ! D47 D(4,3,19,18) 54.4189 calculate D2E/DX2 analytically ! ! D48 D(4,3,19,21) -50.7736 calculate D2E/DX2 analytically ! ! D49 D(10,3,19,15) 159.8371 calculate D2E/DX2 analytically ! ! D50 D(10,3,19,18) -69.7063 calculate D2E/DX2 analytically ! ! D51 D(10,3,19,21) -174.8988 calculate D2E/DX2 analytically ! ! D52 D(11,3,19,15) 41.9229 calculate D2E/DX2 analytically ! ! D53 D(11,3,19,18) 172.3795 calculate D2E/DX2 analytically ! ! D54 D(11,3,19,21) 67.187 calculate D2E/DX2 analytically ! ! D55 D(2,9,10,3) 2.0496 calculate D2E/DX2 analytically ! ! D56 D(2,9,10,14) -179.6849 calculate D2E/DX2 analytically ! ! D57 D(13,9,10,3) -178.7137 calculate D2E/DX2 analytically ! ! D58 D(13,9,10,14) -0.4482 calculate D2E/DX2 analytically ! ! D59 D(19,15,16,17) -22.5617 calculate D2E/DX2 analytically ! ! D60 D(22,15,16,17) 153.7491 calculate D2E/DX2 analytically ! ! D61 D(16,15,19,3) 166.9987 calculate D2E/DX2 analytically ! ! D62 D(16,15,19,18) 36.5421 calculate D2E/DX2 analytically ! ! D63 D(16,15,19,21) 141.7346 calculate D2E/DX2 analytically ! ! D64 D(22,15,19,3) -8.7998 calculate D2E/DX2 analytically ! ! D65 D(22,15,19,18) -139.2564 calculate D2E/DX2 analytically ! ! D66 D(22,15,19,21) -34.0639 calculate D2E/DX2 analytically ! ! D67 D(15,16,17,18) -9.0596 calculate D2E/DX2 analytically ! ! D68 D(15,16,17,23) 173.344 calculate D2E/DX2 analytically ! ! D69 D(16,17,18,2) 159.066 calculate D2E/DX2 analytically ! ! D70 D(16,17,18,19) 31.2347 calculate D2E/DX2 analytically ! ! D71 D(16,17,18,20) -79.7942 calculate D2E/DX2 analytically ! ! D72 D(23,17,18,2) -24.0419 calculate D2E/DX2 analytically ! ! D73 D(23,17,18,19) -151.8731 calculate D2E/DX2 analytically ! ! D74 D(23,17,18,20) 97.0979 calculate D2E/DX2 analytically ! ! D75 D(2,18,19,3) 16.3724 calculate D2E/DX2 analytically ! ! D76 D(2,18,19,15) -163.6284 calculate D2E/DX2 analytically ! ! D77 D(2,18,19,21) 107.9757 calculate D2E/DX2 analytically ! ! D78 D(17,18,19,3) 142.477 calculate D2E/DX2 analytically ! ! D79 D(17,18,19,15) -37.5237 calculate D2E/DX2 analytically ! ! D80 D(17,18,19,21) -125.9197 calculate D2E/DX2 analytically ! ! D81 D(20,18,19,3) -104.752 calculate D2E/DX2 analytically ! ! D82 D(20,18,19,15) 75.2472 calculate D2E/DX2 analytically ! ! D83 D(20,18,19,21) -13.1487 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.788299 -0.808805 1.475858 2 6 0 -0.689263 -1.376067 0.054256 3 6 0 -0.947143 1.147794 -0.106140 4 6 0 -0.705044 0.704975 1.341941 5 1 0 -1.754103 -1.119360 1.946429 6 1 0 0.043829 -1.200273 2.112201 7 1 0 -1.495728 1.190492 1.971887 8 1 0 0.286507 1.076264 1.706303 9 6 0 -1.930642 -0.955921 -0.675446 10 6 0 -2.070782 0.376670 -0.732517 11 1 0 -1.214875 2.243977 -0.091963 12 1 0 -0.545486 -2.485575 0.050031 13 1 0 -2.613153 -1.705863 -1.082416 14 1 0 -2.894265 0.919202 -1.205727 15 6 0 1.571228 0.871841 -1.843126 16 8 0 1.736683 -0.334390 -2.508816 17 6 0 0.990995 -1.302622 -1.831702 18 6 0 0.515974 -0.683193 -0.561252 19 6 0 0.325808 1.008297 -0.984137 20 1 0 1.367556 -0.711103 0.169966 21 1 0 0.956077 1.591158 -0.197449 22 8 0 2.486350 1.673841 -1.965050 23 8 0 0.921700 -2.400976 -2.354548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533801 0.000000 3 C 2.521157 2.542066 0.000000 4 C 1.521971 2.447267 1.533506 0.000000 5 H 1.118328 2.186344 3.162944 2.189550 0.000000 6 H 1.118310 2.191680 3.378828 2.187254 1.807370 7 H 2.178002 3.303773 2.149643 1.121490 2.324398 8 H 2.182154 3.113729 2.193618 1.119727 3.007077 9 C 2.440225 1.500003 2.391024 2.886263 2.632889 10 C 2.815498 2.366367 1.499849 2.505275 3.084662 11 H 3.458252 3.660924 1.128494 2.164379 3.969616 12 H 2.214385 1.118794 3.658837 3.445882 2.631278 13 H 3.267961 2.258792 3.445586 3.915422 3.202476 14 H 3.822565 3.423134 2.247806 3.365887 3.923238 15 C 4.405405 3.709847 3.071719 3.918407 5.420648 16 O 4.741121 3.679625 3.895207 4.676606 5.714103 17 C 3.788100 2.526955 3.569101 4.120559 4.673695 18 C 2.422132 1.520368 2.387541 2.653308 3.410565 19 C 3.254946 2.791742 1.552656 2.562284 4.176263 20 H 2.522422 2.164734 2.981537 2.770284 3.614865 21 H 3.406263 3.402193 1.956311 2.431947 4.391833 22 O 5.359730 4.843971 3.939688 4.696796 6.409608 23 O 4.486772 3.073757 4.598009 5.094828 5.225023 6 7 8 9 10 6 H 0.000000 7 H 2.847048 0.000000 8 H 2.325138 1.805532 0.000000 9 C 3.424794 3.435784 3.836437 0.000000 10 C 3.879529 2.882151 3.463248 1.341154 0.000000 11 H 4.278497 2.334135 2.617530 3.330483 2.151679 12 H 2.500367 4.255580 4.015239 2.187423 3.336369 13 H 4.185779 4.355029 4.891340 1.092639 2.180261 14 H 4.912557 3.482346 4.315310 2.173903 1.093798 15 C 4.719238 4.905311 3.780310 4.119135 3.839646 16 O 4.996929 5.731531 4.675487 4.146904 4.261177 17 C 4.057335 5.183310 4.321213 3.161185 3.660971 18 C 2.763628 3.738239 2.879262 2.464416 2.800705 19 C 3.813739 3.476962 2.691585 3.007492 2.491167 20 H 2.400795 3.880899 2.593005 3.413615 3.717512 21 H 3.736143 3.298166 2.082717 3.879334 3.305019 22 O 5.554315 5.620502 4.321486 5.299862 4.895839 23 O 4.707886 6.120510 5.383789 3.611568 4.393319 11 12 13 14 15 11 H 0.000000 12 H 4.778798 0.000000 13 H 4.305510 2.483069 0.000000 14 H 2.411607 4.322754 2.642952 0.000000 15 C 3.565347 4.397358 4.973155 4.511003 0.000000 16 O 4.604438 4.047665 4.778768 4.971440 1.387628 17 C 4.524480 2.702050 3.703231 4.519247 2.250574 18 C 3.432841 2.179207 3.333001 3.822662 2.274839 19 C 2.167161 3.746439 4.001727 3.228918 1.519063 20 H 3.933199 2.612062 4.289994 4.765873 2.568994 21 H 2.269435 4.351516 4.938918 4.036494 1.898442 22 O 4.187192 5.527506 6.181130 5.486080 1.222914 23 O 5.591050 2.818119 3.820562 5.187000 3.375614 16 17 18 19 20 16 O 0.000000 17 C 1.397142 0.000000 18 C 2.324823 1.491101 0.000000 19 C 2.473464 2.549743 1.753891 0.000000 20 H 2.730209 2.120936 1.122788 2.318087 0.000000 21 H 3.107973 3.323547 2.344934 1.164407 2.367427 22 O 2.211486 3.333646 3.377668 2.464362 3.390862 23 O 2.226830 1.218422 2.516208 3.722400 3.070445 21 22 23 21 H 0.000000 22 O 2.339442 0.000000 23 O 4.537774 4.382233 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.192552 -0.237661 -1.193613 2 6 0 1.201438 -1.099713 -0.401713 3 6 0 1.178964 1.247789 0.573392 4 6 0 1.976132 1.197556 -0.735669 5 1 0 3.240040 -0.572203 -0.989877 6 1 0 2.008540 -0.338933 -2.292021 7 1 0 2.963774 1.691360 -0.539561 8 1 0 1.459757 1.789448 -1.533672 9 6 0 1.628481 -1.054682 1.035511 10 6 0 1.637885 0.190643 1.533277 11 1 0 1.341214 2.263388 1.037863 12 1 0 1.139071 -2.144554 -0.796830 13 1 0 1.901855 -1.973415 1.559970 14 1 0 1.916945 0.476437 2.551531 15 6 0 -1.843213 0.958153 0.106473 16 8 0 -2.355718 -0.330884 0.141594 17 6 0 -1.307635 -1.215491 -0.124858 18 6 0 -0.137664 -0.395591 -0.551838 19 6 0 -0.348649 1.101375 0.337384 20 1 0 -0.289108 -0.122567 -1.630344 21 1 0 -0.324226 1.940462 -0.469573 22 8 0 -2.643124 1.838505 -0.177501 23 8 0 -1.554610 -2.403082 -0.010039 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3239875 0.7909136 0.6146442 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.1817662842 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\iii\endo_am1_optfreq no eigen v5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.199080687349E-01 A.U. after 2 cycles NFock= 1 Conv=0.14D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.23D-01 Max=2.38D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.17D-02 Max=1.82D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=4.00D-03 Max=2.45D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=8.27D-04 Max=5.67D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.88D-04 Max=1.59D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=3.85D-05 Max=3.70D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=6.67D-06 Max=5.89D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=1.21D-06 Max=1.14D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=1.93D-07 Max=2.26D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=3.30D-08 Max=1.96D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=5.28D-09 Max=4.12D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 89.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.57976 -1.49844 -1.45395 -1.37622 -1.21353 Alpha occ. eigenvalues -- -1.19453 -1.18277 -0.98561 -0.91085 -0.86665 Alpha occ. eigenvalues -- -0.85353 -0.76594 -0.70250 -0.68452 -0.66914 Alpha occ. eigenvalues -- -0.66269 -0.61323 -0.60654 -0.58994 -0.56011 Alpha occ. eigenvalues -- -0.55428 -0.54027 -0.53336 -0.51540 -0.50504 Alpha occ. eigenvalues -- -0.48957 -0.47283 -0.46342 -0.45883 -0.44028 Alpha occ. eigenvalues -- -0.43107 -0.42516 -0.39957 -0.38292 Alpha virt. eigenvalues -- -0.01118 0.01239 0.02298 0.03895 0.06371 Alpha virt. eigenvalues -- 0.07270 0.08672 0.10410 0.11096 0.11404 Alpha virt. eigenvalues -- 0.11879 0.12157 0.12347 0.12999 0.13547 Alpha virt. eigenvalues -- 0.13731 0.14295 0.14479 0.15148 0.15222 Alpha virt. eigenvalues -- 0.15726 0.16107 0.16489 0.18057 0.18628 Alpha virt. eigenvalues -- 0.19504 0.21727 0.22365 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.158629 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.068004 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.975278 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.160355 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.900378 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.908614 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.896932 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.908261 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.149071 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.172108 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.898425 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871954 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.848299 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852665 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.629768 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.236945 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.682383 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.204655 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.181130 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.870730 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.908443 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265454 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.251522 Mulliken charges: 1 1 C -0.158629 2 C -0.068004 3 C 0.024722 4 C -0.160355 5 H 0.099622 6 H 0.091386 7 H 0.103068 8 H 0.091739 9 C -0.149071 10 C -0.172108 11 H 0.101575 12 H 0.128046 13 H 0.151701 14 H 0.147335 15 C 0.370232 16 O -0.236945 17 C 0.317617 18 C -0.204655 19 C -0.181130 20 H 0.129270 21 H 0.091557 22 O -0.265454 23 O -0.251522 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.032379 2 C 0.060043 3 C 0.126297 4 C 0.034453 9 C 0.002630 10 C -0.024773 15 C 0.370232 16 O -0.236945 17 C 0.317617 18 C -0.075385 19 C -0.089573 22 O -0.265454 23 O -0.251522 APT charges: 1 1 C -0.055949 2 C 0.005379 3 C 0.316930 4 C -0.094273 5 H 0.046452 6 H 0.037239 7 H 0.053614 8 H 0.036608 9 C -0.121504 10 C -0.178191 11 H 0.029175 12 H 0.072858 13 H 0.138636 14 H 0.130967 15 C 1.367470 16 O -0.870619 17 C 1.085502 18 C -0.186611 19 C -0.442332 20 H 0.063625 21 H 0.039261 22 O -0.769297 23 O -0.704930 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.027742 2 C 0.078237 3 C 0.346104 4 C -0.004050 9 C 0.017133 10 C -0.047224 15 C 1.367470 16 O -0.870619 17 C 1.085502 18 C -0.122986 19 C -0.403071 22 O -0.769297 23 O -0.704930 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5367 Y= 1.2917 Z= -1.0214 Tot= 5.7764 N-N= 4.681817662842D+02 E-N=-8.380934408288D+02 KE=-4.714498122298D+01 Exact polarizability: 89.033 -6.078 114.014 2.421 2.950 64.173 Approx polarizability: 60.577 -7.261 98.069 2.165 3.171 45.872 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 --- -104.2959 -22.6489 -0.1167 -0.0108 -0.0038 2.1908 Low frequencies --- 46.0475 127.1556 154.6943 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 15.4229644 15.3070033 8.1747319 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 -- -58.2848 124.6145 149.1745 Red. masses -- 5.9963 6.8249 5.0900 Frc consts -- 0.0120 0.0624 0.0667 IR Inten -- 0.3739 2.8548 1.6877 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.09 0.05 0.01 -0.10 0.05 -0.13 0.09 -0.08 2 6 0.02 -0.02 0.14 -0.04 -0.02 0.08 0.04 0.01 0.06 3 6 0.01 0.07 -0.11 0.05 0.04 -0.04 0.01 0.00 0.08 4 6 0.06 -0.05 -0.07 -0.08 -0.06 -0.12 -0.06 0.06 0.03 5 1 0.02 -0.09 0.05 0.00 -0.04 0.19 -0.08 0.10 -0.31 6 1 -0.01 -0.18 0.06 0.11 -0.23 0.05 -0.34 0.14 -0.05 7 1 0.07 -0.07 -0.06 -0.11 0.07 -0.30 -0.04 0.02 0.02 8 1 0.11 -0.08 -0.13 -0.24 -0.23 -0.14 -0.08 0.14 0.10 9 6 0.05 0.13 0.13 -0.05 0.04 0.08 0.25 0.03 -0.01 10 6 0.05 0.18 0.00 0.05 0.07 0.00 0.20 0.02 0.01 11 1 -0.11 0.13 -0.21 0.16 0.05 -0.11 -0.05 0.00 0.09 12 1 0.02 -0.06 0.24 -0.08 -0.04 0.13 0.06 0.01 0.06 13 1 0.06 0.19 0.22 -0.10 0.06 0.13 0.43 0.05 -0.06 14 1 0.07 0.29 -0.03 0.09 0.12 -0.03 0.33 0.03 -0.02 15 6 -0.01 -0.01 0.04 0.03 -0.01 0.11 -0.02 -0.01 -0.04 16 8 -0.04 -0.01 -0.12 0.07 -0.02 0.33 -0.07 0.01 -0.08 17 6 -0.04 -0.03 -0.08 0.00 0.02 -0.04 -0.07 -0.04 0.06 18 6 0.02 -0.02 0.08 0.00 0.03 0.00 -0.01 -0.06 0.19 19 6 0.03 -0.17 -0.16 0.00 0.15 0.15 0.00 -0.12 0.12 20 1 0.10 -0.13 0.03 0.04 0.13 0.03 -0.03 -0.06 0.18 21 1 -0.01 -0.29 -0.30 -0.04 0.21 0.22 0.03 -0.13 0.08 22 8 -0.04 0.06 0.32 0.02 -0.11 -0.17 0.09 0.03 -0.19 23 8 -0.09 -0.03 -0.22 -0.04 -0.01 -0.37 -0.19 -0.03 -0.06 4 5 6 A A A Frequencies -- 181.8778 264.8153 325.8011 Red. masses -- 3.1772 3.4545 3.7065 Frc consts -- 0.0619 0.1427 0.2318 IR Inten -- 0.5688 3.0256 7.7421 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 -0.05 0.15 0.10 0.10 -0.07 -0.02 -0.13 2 6 0.00 0.04 -0.03 0.10 0.00 -0.06 0.08 -0.04 0.02 3 6 -0.03 0.02 -0.01 -0.05 0.00 -0.01 -0.02 0.02 -0.01 4 6 0.17 0.03 0.12 -0.09 0.10 -0.04 0.05 -0.05 0.03 5 1 -0.04 -0.06 -0.22 0.15 0.24 0.37 -0.02 -0.06 -0.44 6 1 -0.19 0.19 -0.04 0.42 0.02 0.06 -0.36 0.07 -0.10 7 1 0.24 -0.20 0.37 -0.19 0.34 -0.16 0.12 -0.23 0.16 8 1 0.43 0.26 0.12 -0.26 -0.09 -0.07 0.20 0.11 0.06 9 6 -0.02 0.03 -0.03 0.00 -0.02 -0.03 0.05 0.06 0.02 10 6 -0.07 0.01 0.01 -0.06 -0.02 -0.03 -0.13 0.04 0.05 11 1 -0.13 0.02 0.02 -0.06 -0.02 0.04 0.12 0.03 -0.05 12 1 0.02 0.04 -0.04 0.24 0.02 -0.12 0.16 -0.09 0.11 13 1 -0.01 0.02 -0.04 0.00 -0.01 -0.02 0.11 0.09 0.06 14 1 -0.12 -0.01 0.03 -0.13 -0.03 0.00 -0.33 0.05 0.11 15 6 0.02 0.00 -0.01 0.06 -0.01 -0.01 0.06 0.01 0.00 16 8 0.02 -0.01 0.22 0.05 0.02 0.06 0.11 0.01 -0.06 17 6 -0.02 -0.01 0.06 -0.01 -0.06 0.01 0.05 -0.05 -0.05 18 6 -0.03 0.00 0.00 0.03 -0.14 -0.06 0.06 -0.13 -0.08 19 6 0.04 -0.10 -0.20 0.02 -0.02 -0.05 -0.02 0.24 0.12 20 1 -0.07 -0.13 -0.04 0.00 -0.16 -0.06 0.07 0.00 -0.03 21 1 0.05 -0.19 -0.30 0.01 -0.08 -0.12 -0.01 0.22 0.12 22 8 0.00 -0.03 -0.06 0.07 0.02 0.03 -0.05 -0.07 0.06 23 8 -0.05 -0.02 -0.05 -0.25 -0.01 0.04 -0.15 -0.01 0.02 7 8 9 A A A Frequencies -- 340.9309 372.8115 434.2348 Red. masses -- 4.9941 3.7865 3.8706 Frc consts -- 0.3420 0.3101 0.4300 IR Inten -- 8.4565 2.6580 3.5650 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.07 0.09 -0.02 -0.03 -0.05 -0.01 0.06 -0.07 2 6 0.02 -0.01 -0.02 0.08 -0.07 0.03 0.07 0.04 0.00 3 6 -0.01 -0.04 0.00 -0.10 -0.06 0.02 0.18 0.01 -0.01 4 6 0.11 -0.06 0.06 -0.15 -0.06 -0.03 0.02 0.07 -0.11 5 1 0.12 -0.10 0.29 0.02 0.07 -0.13 0.02 0.09 -0.18 6 1 0.37 -0.08 0.06 -0.09 -0.06 -0.04 -0.13 0.03 -0.05 7 1 0.09 -0.07 0.17 -0.20 0.07 -0.13 0.02 0.15 -0.30 8 1 0.19 -0.08 0.00 -0.28 -0.14 -0.02 -0.14 0.01 -0.05 9 6 0.20 -0.04 -0.07 0.19 -0.05 0.00 -0.14 -0.09 0.05 10 6 0.13 -0.05 -0.06 -0.20 -0.08 0.07 -0.04 -0.07 0.02 11 1 0.00 -0.05 0.02 -0.04 -0.08 0.03 0.20 -0.03 0.02 12 1 -0.08 0.01 -0.05 0.02 -0.07 0.05 0.04 0.08 -0.10 13 1 0.46 -0.02 -0.17 0.47 0.00 -0.06 -0.55 -0.15 0.15 14 1 0.29 -0.04 -0.10 -0.48 -0.08 0.15 -0.27 -0.12 0.10 15 6 -0.10 0.06 -0.05 -0.02 0.08 -0.06 0.01 0.04 -0.04 16 8 -0.02 0.04 0.02 0.03 0.06 0.07 0.04 0.02 -0.07 17 6 -0.01 0.08 0.02 0.04 0.07 0.07 0.07 0.02 0.16 18 6 0.02 0.06 0.02 0.06 -0.01 0.08 0.06 0.07 0.21 19 6 -0.06 0.07 -0.03 -0.02 -0.02 -0.11 0.08 -0.05 -0.02 20 1 0.05 0.04 0.01 0.08 -0.11 0.04 -0.04 -0.03 0.17 21 1 -0.03 0.07 -0.02 0.00 -0.08 -0.18 0.08 -0.09 -0.05 22 8 -0.32 -0.11 -0.01 -0.02 0.10 0.01 -0.15 -0.10 -0.01 23 8 -0.11 0.10 0.01 0.13 0.04 -0.08 -0.07 0.03 -0.04 10 11 12 A A A Frequencies -- 456.5513 512.5563 576.6398 Red. masses -- 3.7233 5.8306 3.5395 Frc consts -- 0.4573 0.9025 0.6934 IR Inten -- 2.7062 2.5941 4.8069 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.05 -0.03 0.01 -0.03 -0.09 0.08 0.03 -0.07 2 6 0.03 0.06 -0.09 0.02 0.09 0.03 0.19 -0.07 0.01 3 6 0.03 0.04 -0.09 0.07 -0.05 0.05 -0.07 -0.06 -0.08 4 6 0.13 -0.05 -0.05 -0.04 -0.05 -0.04 0.02 0.01 -0.02 5 1 0.11 -0.10 0.15 0.03 -0.02 -0.19 0.14 0.12 -0.29 6 1 0.34 -0.06 -0.06 -0.09 -0.05 -0.07 -0.12 0.06 -0.05 7 1 0.14 -0.09 0.06 -0.07 0.08 -0.25 0.01 -0.04 0.20 8 1 0.22 -0.04 -0.09 -0.26 -0.14 0.02 0.16 0.11 -0.03 9 6 0.06 0.06 -0.10 0.07 0.07 0.03 -0.07 -0.05 0.09 10 6 -0.18 0.03 -0.02 -0.05 0.01 0.18 0.06 0.01 -0.07 11 1 0.07 0.07 -0.18 0.01 -0.02 -0.02 -0.15 -0.03 -0.10 12 1 -0.06 0.07 -0.11 -0.07 0.06 0.13 0.33 -0.07 -0.01 13 1 0.13 0.07 -0.13 0.13 0.03 -0.05 -0.45 -0.05 0.29 14 1 -0.56 -0.01 0.09 -0.33 -0.03 0.26 0.11 0.12 -0.11 15 6 -0.08 -0.06 0.11 0.01 -0.09 0.14 -0.14 0.01 0.02 16 8 -0.11 -0.05 -0.03 -0.04 -0.04 0.04 -0.05 0.01 0.09 17 6 -0.02 -0.02 0.09 -0.01 0.11 -0.29 0.01 0.07 -0.08 18 6 -0.02 0.06 0.14 0.03 0.19 -0.12 0.09 -0.10 -0.02 19 6 -0.06 -0.03 0.16 0.07 -0.23 -0.04 -0.12 -0.11 0.13 20 1 -0.10 0.12 0.16 0.22 0.26 -0.13 0.22 0.02 0.00 21 1 -0.09 -0.01 0.17 0.00 -0.09 0.10 -0.10 -0.13 0.09 22 8 0.09 0.04 -0.03 0.02 -0.15 -0.05 -0.04 0.10 -0.03 23 8 -0.02 -0.03 -0.02 -0.11 0.18 0.14 0.04 0.08 0.01 13 14 15 A A A Frequencies -- 616.7136 628.5663 647.7921 Red. masses -- 6.0590 5.8574 5.8742 Frc consts -- 1.3578 1.3635 1.4523 IR Inten -- 6.7396 7.5443 8.3298 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.11 -0.12 -0.08 -0.04 0.07 0.09 -0.05 -0.09 2 6 0.00 0.08 -0.11 -0.03 -0.17 -0.05 0.03 -0.01 -0.15 3 6 -0.10 0.00 0.12 -0.20 0.13 -0.01 0.04 0.04 0.12 4 6 -0.10 -0.19 0.09 -0.11 -0.02 0.08 -0.04 -0.12 0.07 5 1 0.07 -0.14 -0.15 -0.07 0.03 0.13 0.07 -0.07 0.00 6 1 0.09 0.00 -0.13 0.00 0.01 0.05 0.25 0.07 -0.13 7 1 -0.14 -0.10 0.08 -0.06 -0.18 0.30 -0.08 0.00 -0.07 8 1 -0.20 -0.26 0.10 0.15 0.07 -0.02 -0.21 -0.22 0.10 9 6 -0.11 0.13 -0.07 -0.07 -0.02 -0.08 -0.07 0.20 -0.11 10 6 0.08 0.07 0.08 -0.07 0.04 -0.20 0.04 0.10 0.13 11 1 -0.17 0.06 -0.01 -0.24 0.13 0.00 -0.03 0.12 -0.03 12 1 -0.16 0.05 -0.02 -0.12 -0.14 -0.09 0.19 -0.07 -0.02 13 1 -0.26 0.06 -0.11 0.05 0.08 0.05 -0.24 0.14 -0.11 14 1 0.38 -0.01 0.02 0.17 0.04 -0.27 -0.02 -0.07 0.19 15 6 -0.11 -0.06 -0.18 0.11 0.03 0.28 0.11 0.18 0.04 16 8 0.15 -0.10 0.02 0.12 0.06 -0.12 0.00 0.18 -0.01 17 6 0.27 -0.06 0.15 0.14 0.09 0.05 -0.17 0.00 0.01 18 6 0.06 0.17 -0.01 0.09 0.04 0.10 -0.06 -0.21 -0.04 19 6 -0.07 -0.08 0.00 0.02 -0.11 0.02 0.07 -0.16 0.12 20 1 -0.13 0.10 0.00 0.08 0.12 0.11 -0.16 -0.12 -0.01 21 1 -0.04 0.05 0.12 -0.09 -0.28 -0.24 0.15 -0.34 -0.12 22 8 0.02 0.13 0.03 0.05 -0.15 -0.07 -0.13 -0.05 -0.04 23 8 -0.13 0.01 -0.02 -0.02 0.13 -0.01 0.12 -0.07 -0.02 16 17 18 A A A Frequencies -- 679.8202 736.0716 771.0029 Red. masses -- 5.4460 6.4604 3.6078 Frc consts -- 1.4829 2.0623 1.2636 IR Inten -- 14.7744 4.7028 2.1181 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.01 -0.08 0.04 0.04 -0.06 0.10 -0.03 -0.04 2 6 0.10 0.05 -0.01 -0.05 0.24 0.08 0.08 0.00 -0.01 3 6 -0.07 -0.10 0.02 -0.12 -0.26 -0.13 0.00 0.09 0.07 4 6 -0.03 -0.06 0.04 0.03 0.01 -0.12 0.00 -0.06 0.08 5 1 0.13 0.03 -0.25 0.01 0.02 0.05 0.13 -0.07 -0.36 6 1 -0.04 0.06 -0.07 0.08 -0.16 -0.04 -0.17 0.14 -0.02 7 1 -0.10 0.06 0.05 -0.01 -0.03 0.20 -0.09 0.18 -0.16 8 1 -0.13 -0.11 0.06 0.19 0.16 -0.10 -0.25 -0.30 0.03 9 6 -0.03 0.02 0.05 0.01 -0.05 0.13 -0.01 -0.03 -0.02 10 6 0.06 0.00 0.08 0.01 -0.05 0.12 0.01 -0.02 -0.03 11 1 -0.02 -0.09 0.02 -0.12 -0.23 -0.16 0.06 0.05 0.10 12 1 0.19 0.02 0.04 -0.06 0.23 0.07 -0.01 0.04 -0.09 13 1 -0.15 -0.02 0.04 0.19 -0.14 -0.13 -0.20 -0.05 0.06 14 1 0.34 0.07 -0.02 0.24 0.23 -0.03 0.22 -0.09 -0.07 15 6 0.03 -0.11 0.17 -0.01 0.18 0.28 -0.07 0.05 0.18 16 8 -0.23 -0.02 -0.09 0.19 0.09 -0.09 0.00 -0.03 0.00 17 6 -0.03 0.13 0.26 0.06 -0.12 0.04 -0.07 -0.10 -0.17 18 6 0.00 -0.05 -0.11 -0.10 0.04 -0.07 0.02 0.05 0.16 19 6 0.01 0.17 -0.17 -0.07 -0.06 -0.01 0.00 0.17 -0.15 20 1 -0.18 -0.40 -0.15 -0.20 -0.03 -0.07 0.12 0.14 0.15 21 1 -0.07 0.29 0.02 -0.06 -0.04 -0.02 -0.05 -0.09 -0.39 22 8 0.10 -0.12 0.01 -0.05 0.05 -0.09 0.00 0.06 -0.05 23 8 0.02 0.11 -0.08 -0.01 -0.13 0.00 -0.01 -0.12 0.05 19 20 21 A A A Frequencies -- 806.5817 834.2871 869.5071 Red. masses -- 3.4137 1.5346 1.6148 Frc consts -- 1.3085 0.6293 0.7193 IR Inten -- 6.5585 27.9662 29.6770 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.11 0.07 0.00 0.03 -0.04 0.02 -0.06 2 6 -0.03 -0.09 0.00 -0.01 0.03 0.02 0.01 -0.03 -0.02 3 6 0.14 0.07 0.03 -0.03 0.00 -0.03 0.06 0.02 0.03 4 6 0.10 0.05 0.04 0.07 0.00 0.01 -0.01 0.01 -0.06 5 1 -0.06 -0.15 -0.14 0.08 -0.14 -0.36 -0.04 0.14 0.25 6 1 -0.30 0.14 0.12 -0.30 0.14 0.06 0.25 -0.15 -0.08 7 1 0.07 0.26 -0.42 -0.06 0.29 -0.15 0.10 -0.20 -0.02 8 1 -0.24 -0.21 0.04 -0.15 -0.26 -0.06 0.11 0.23 0.04 9 6 0.00 0.02 -0.03 -0.07 -0.02 0.02 -0.09 0.02 0.01 10 6 0.01 0.01 0.00 -0.10 0.00 -0.03 -0.07 -0.02 0.10 11 1 0.07 0.05 0.06 -0.05 0.01 -0.03 0.18 0.00 0.00 12 1 0.09 -0.12 0.05 0.00 0.05 -0.05 0.14 -0.05 0.00 13 1 0.23 0.07 -0.05 0.47 0.05 -0.13 0.44 0.06 -0.18 14 1 -0.16 -0.12 0.08 0.41 0.10 -0.20 0.55 -0.02 -0.07 15 6 -0.18 0.02 0.16 0.06 0.00 -0.07 -0.06 -0.02 0.02 16 8 0.02 -0.04 -0.04 0.00 0.03 0.01 -0.02 -0.03 0.01 17 6 0.13 -0.01 0.10 -0.03 0.01 0.01 0.02 0.01 -0.03 18 6 0.00 -0.07 -0.19 -0.01 0.01 0.01 0.04 -0.05 0.03 19 6 -0.01 -0.05 0.00 0.00 -0.04 0.06 0.02 0.03 -0.01 20 1 -0.11 -0.21 -0.19 -0.01 0.05 0.02 0.06 0.01 0.04 21 1 -0.07 -0.12 -0.03 0.01 0.01 0.09 0.01 -0.15 -0.18 22 8 -0.05 0.10 -0.06 0.01 -0.03 0.02 -0.01 0.02 -0.01 23 8 -0.01 0.01 -0.02 0.01 0.00 0.00 0.00 0.02 0.00 22 23 24 A A A Frequencies -- 969.6596 979.8916 988.6929 Red. masses -- 1.9077 1.6287 2.8910 Frc consts -- 1.0568 0.9214 1.6650 IR Inten -- 8.2062 1.0650 1.4173 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.02 0.05 -0.01 0.01 0.03 -0.05 -0.02 2 6 0.06 -0.08 0.00 0.01 0.08 0.03 0.04 0.14 0.08 3 6 0.05 0.03 0.02 -0.01 0.06 0.02 0.02 0.21 0.09 4 6 -0.07 -0.01 0.02 -0.06 -0.03 -0.02 -0.05 -0.02 -0.03 5 1 0.14 0.28 -0.08 0.09 0.05 -0.16 0.09 0.09 -0.07 6 1 0.02 -0.05 -0.01 -0.14 -0.12 0.04 -0.05 -0.34 0.02 7 1 0.00 -0.18 0.15 -0.04 -0.11 0.16 0.07 -0.27 0.03 8 1 0.04 0.17 0.10 0.13 0.00 -0.11 0.13 0.05 -0.07 9 6 -0.06 -0.02 0.04 -0.12 -0.04 0.03 0.13 -0.10 0.02 10 6 0.00 0.03 -0.07 0.13 -0.01 -0.04 -0.12 -0.06 -0.07 11 1 0.08 0.01 0.06 0.02 0.05 0.00 0.11 0.15 0.14 12 1 0.00 -0.07 0.02 0.06 0.09 -0.04 -0.02 0.12 0.11 13 1 0.38 0.17 0.15 0.48 -0.04 -0.27 -0.35 -0.17 0.13 14 1 -0.10 0.02 -0.04 -0.51 -0.16 0.18 0.38 -0.13 -0.18 15 6 0.00 0.04 0.03 0.00 -0.01 -0.01 0.00 0.01 -0.02 16 8 -0.03 0.03 0.00 -0.01 -0.01 0.00 -0.03 0.01 0.00 17 6 -0.04 -0.05 0.03 0.01 0.01 0.00 -0.01 -0.01 0.05 18 6 0.01 0.10 -0.05 0.00 -0.02 -0.01 -0.02 0.02 -0.14 19 6 0.06 -0.06 -0.06 -0.01 0.03 0.03 0.02 -0.04 0.07 20 1 0.02 0.02 -0.06 -0.03 -0.01 -0.01 -0.08 -0.17 -0.17 21 1 0.00 0.46 0.52 0.02 -0.27 -0.31 0.02 -0.24 -0.15 22 8 -0.03 0.02 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 23 8 -0.01 -0.09 0.01 0.00 0.01 0.00 0.00 -0.02 0.00 25 26 27 A A A Frequencies -- 1028.5205 1051.4214 1069.3498 Red. masses -- 1.7825 1.8782 1.4995 Frc consts -- 1.1110 1.2233 1.0103 IR Inten -- 0.1447 0.6238 1.0533 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.14 0.03 -0.08 -0.11 0.06 0.00 -0.03 2 6 0.02 -0.05 -0.01 -0.01 -0.04 0.04 -0.03 -0.10 -0.03 3 6 -0.01 -0.02 -0.01 -0.08 0.04 0.08 0.01 -0.05 -0.01 4 6 -0.04 0.04 -0.09 0.10 0.14 -0.06 -0.01 0.05 0.00 5 1 0.16 0.20 -0.27 0.00 -0.09 0.04 0.11 0.14 -0.12 6 1 -0.48 -0.27 0.23 0.11 -0.32 -0.09 0.02 0.11 -0.03 7 1 -0.04 -0.05 0.21 0.03 0.24 -0.12 -0.08 0.15 0.11 8 1 0.29 0.07 -0.26 0.00 0.05 -0.05 0.05 0.09 -0.01 9 6 0.00 0.08 -0.12 -0.04 0.01 -0.02 0.03 0.00 0.03 10 6 0.00 -0.01 0.10 0.03 -0.01 0.00 0.00 0.00 0.03 11 1 0.03 -0.02 -0.04 -0.40 -0.06 0.38 0.10 -0.08 0.05 12 1 0.03 -0.04 -0.04 -0.25 -0.16 0.38 -0.32 -0.14 0.15 13 1 -0.22 -0.05 -0.23 0.03 0.03 -0.02 0.01 0.12 0.26 14 1 0.18 -0.24 0.11 -0.06 -0.31 0.11 0.00 0.14 -0.01 15 6 0.00 0.01 0.01 0.01 0.00 0.01 0.01 0.00 -0.02 16 8 -0.01 0.00 0.00 0.01 0.02 0.00 -0.04 -0.01 0.00 17 6 -0.01 -0.01 0.00 -0.02 0.00 0.01 0.00 -0.01 0.06 18 6 0.01 0.02 0.01 0.03 -0.01 0.01 -0.02 0.06 -0.08 19 6 0.01 0.00 -0.02 -0.05 0.00 -0.01 0.02 0.03 0.05 20 1 0.03 0.09 0.03 0.14 -0.08 -0.02 0.00 0.49 0.04 21 1 0.02 0.09 0.08 -0.01 0.12 0.12 0.06 -0.39 -0.42 22 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.03 -0.01 28 29 30 A A A Frequencies -- 1109.5609 1129.3373 1142.3286 Red. masses -- 1.4458 1.2809 1.1589 Frc consts -- 1.0488 0.9625 0.8910 IR Inten -- 3.3768 1.3110 0.3744 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 0.02 0.02 -0.01 0.00 -0.01 -0.01 0.00 2 6 0.06 -0.01 -0.03 -0.01 -0.03 -0.02 0.01 0.03 0.03 3 6 -0.06 0.04 0.02 -0.01 0.07 0.00 0.01 0.00 -0.04 4 6 0.05 -0.01 -0.03 -0.06 0.03 -0.06 -0.02 0.00 0.05 5 1 -0.13 -0.15 0.12 -0.14 -0.51 -0.04 -0.03 -0.04 0.04 6 1 0.02 -0.08 0.00 0.15 0.57 -0.09 0.04 0.11 -0.01 7 1 0.11 -0.08 -0.23 -0.12 0.05 0.26 -0.02 0.01 0.02 8 1 0.00 -0.10 -0.07 0.26 -0.08 -0.34 -0.05 0.01 0.06 9 6 0.01 -0.03 0.04 0.01 -0.03 0.05 -0.01 0.01 -0.03 10 6 0.03 -0.01 0.04 0.01 -0.02 0.06 -0.01 -0.01 -0.03 11 1 -0.25 0.09 -0.04 0.04 0.07 -0.02 0.11 -0.03 0.01 12 1 0.47 0.07 -0.30 -0.08 -0.02 -0.01 0.13 -0.19 0.58 13 1 0.02 -0.05 0.00 0.01 -0.07 -0.03 -0.11 -0.30 -0.53 14 1 -0.02 -0.04 0.06 0.05 -0.05 0.06 -0.04 0.21 -0.09 15 6 0.02 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 16 8 -0.04 0.04 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 17 6 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 -0.01 0.03 18 6 0.02 0.04 -0.05 0.02 0.00 -0.01 0.03 -0.01 -0.01 19 6 -0.01 0.00 -0.02 0.03 -0.01 -0.01 0.02 -0.01 -0.01 20 1 0.10 0.63 0.10 0.03 -0.10 -0.03 0.20 0.28 0.05 21 1 -0.01 0.03 0.00 -0.01 0.10 0.11 -0.02 0.03 0.03 22 8 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 23 8 -0.01 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 31 32 33 A A A Frequencies -- 1147.3455 1166.2052 1171.5757 Red. masses -- 1.2805 1.2153 1.2436 Frc consts -- 0.9931 0.9738 1.0057 IR Inten -- 2.6473 0.9995 2.1997 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 0.01 -0.06 0.01 -0.06 0.03 -0.06 2 6 0.00 0.05 -0.01 0.01 -0.03 -0.07 -0.01 -0.03 -0.01 3 6 -0.01 -0.05 0.04 0.00 0.03 0.02 0.01 0.04 -0.01 4 6 -0.02 0.02 -0.02 -0.01 0.05 0.00 0.05 -0.02 0.05 5 1 -0.08 -0.27 0.02 0.04 0.02 -0.07 0.01 0.34 0.11 6 1 -0.06 -0.14 0.02 -0.06 -0.14 0.02 0.05 -0.29 -0.04 7 1 -0.09 0.08 0.19 0.07 -0.06 -0.10 -0.24 0.42 0.36 8 1 0.08 -0.07 -0.13 0.01 0.08 0.02 0.13 -0.44 -0.32 9 6 0.00 0.04 -0.01 0.01 -0.02 0.05 0.01 -0.02 0.02 10 6 -0.02 0.02 -0.07 0.01 0.01 0.04 0.00 -0.01 0.02 11 1 0.26 -0.33 0.56 -0.13 -0.06 0.26 0.00 0.10 -0.14 12 1 0.38 0.02 0.00 -0.22 0.07 -0.31 0.07 -0.03 0.00 13 1 0.03 0.19 0.21 -0.05 -0.23 -0.30 -0.01 -0.08 -0.07 14 1 -0.05 0.13 -0.09 -0.11 0.69 -0.11 -0.01 0.09 -0.01 15 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 8 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 17 6 0.02 0.01 -0.01 0.00 0.00 -0.02 0.01 0.00 -0.01 18 6 -0.02 -0.02 0.02 0.01 -0.01 0.00 -0.01 0.01 0.00 19 6 0.06 -0.01 -0.01 0.01 0.00 0.00 0.04 0.00 0.00 20 1 -0.13 0.14 0.07 -0.14 -0.11 0.00 -0.13 -0.02 0.01 21 1 0.10 0.00 0.02 0.00 0.02 0.02 0.03 0.05 0.06 22 8 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 23 8 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1205.6317 1207.4319 1233.4286 Red. masses -- 1.5278 1.5962 1.1914 Frc consts -- 1.3084 1.3710 1.0679 IR Inten -- 8.7608 13.8603 3.2271 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.04 -0.06 0.01 0.00 -0.03 0.05 0.02 2 6 0.08 -0.04 -0.05 0.04 0.00 0.03 0.00 0.03 0.01 3 6 -0.02 -0.02 -0.01 -0.02 -0.05 0.00 -0.01 0.01 0.00 4 6 0.02 -0.01 -0.01 0.02 -0.01 0.01 0.02 -0.07 -0.01 5 1 0.01 0.12 0.04 -0.13 -0.13 0.13 0.09 0.40 -0.03 6 1 0.05 0.22 0.00 -0.01 -0.09 0.00 0.10 0.27 -0.03 7 1 0.11 -0.12 -0.18 -0.06 0.11 0.06 0.15 -0.24 -0.24 8 1 0.08 -0.11 -0.14 -0.02 -0.09 -0.03 0.18 -0.32 -0.31 9 6 -0.01 0.00 0.00 -0.03 0.04 -0.05 -0.01 0.02 0.01 10 6 0.01 -0.02 0.01 0.00 0.02 -0.01 0.00 0.00 0.00 11 1 -0.09 -0.08 0.14 0.24 -0.12 0.07 0.07 -0.19 0.39 12 1 0.31 -0.21 0.39 -0.11 0.12 -0.27 -0.31 0.04 0.01 13 1 0.03 0.00 -0.02 -0.01 0.03 -0.08 0.01 0.02 0.01 14 1 0.01 0.03 0.00 -0.02 0.08 -0.03 0.00 -0.03 0.01 15 6 0.02 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.01 16 8 -0.01 0.03 0.01 -0.06 0.05 0.01 0.01 -0.01 0.00 17 6 0.00 -0.02 -0.04 0.01 -0.03 0.02 -0.01 0.01 0.02 18 6 -0.02 0.15 0.01 0.10 0.10 -0.03 0.00 -0.05 0.00 19 6 -0.03 0.02 0.05 -0.01 0.01 0.05 -0.04 -0.02 -0.02 20 1 -0.50 -0.40 -0.07 0.63 -0.42 -0.23 0.20 0.13 0.02 21 1 0.01 -0.14 -0.15 0.02 -0.17 -0.15 0.05 0.05 0.06 22 8 0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 -0.02 0.01 -0.01 -0.06 0.00 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 1252.3071 1268.8043 1276.8832 Red. masses -- 1.6484 2.4004 3.4596 Frc consts -- 1.5232 2.2768 3.3234 IR Inten -- 43.2641 57.2033 91.2290 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 0.09 0.07 -0.04 0.05 -0.02 -0.05 2 6 0.02 -0.01 -0.02 -0.15 -0.11 0.08 -0.09 -0.07 0.03 3 6 -0.19 0.02 0.06 -0.07 0.03 0.08 0.08 0.08 -0.04 4 6 0.07 0.01 -0.03 0.04 -0.04 -0.07 -0.01 0.02 0.04 5 1 -0.01 -0.01 0.02 0.12 0.13 -0.17 0.08 0.07 -0.10 6 1 -0.02 -0.06 0.02 0.11 0.11 -0.05 0.07 -0.04 -0.05 7 1 0.09 0.00 -0.20 0.05 -0.04 -0.12 -0.08 0.15 0.13 8 1 -0.07 0.04 0.07 0.02 0.09 0.04 0.03 0.05 0.03 9 6 0.00 -0.01 0.03 0.02 -0.01 -0.02 0.03 0.01 0.03 10 6 0.03 0.01 0.00 0.01 0.00 0.01 0.02 0.01 0.04 11 1 0.81 0.01 -0.26 0.14 0.03 -0.02 0.59 -0.17 0.29 12 1 -0.21 -0.03 0.06 0.64 -0.08 -0.08 0.32 0.01 -0.22 13 1 -0.03 -0.05 -0.02 -0.10 -0.10 -0.12 -0.05 -0.11 -0.13 14 1 -0.07 -0.03 0.04 -0.11 0.25 -0.03 0.03 -0.06 0.06 15 6 -0.02 -0.01 0.00 0.03 0.06 0.00 -0.06 -0.15 -0.01 16 8 -0.02 0.02 0.01 0.06 -0.12 -0.02 0.06 0.23 0.00 17 6 0.02 -0.01 -0.02 -0.07 0.04 0.04 0.03 -0.03 0.00 18 6 0.02 -0.02 0.00 -0.08 0.08 0.00 -0.05 0.01 0.01 19 6 0.07 -0.03 -0.01 0.00 0.00 0.02 -0.24 -0.04 -0.06 20 1 -0.27 0.03 0.05 0.39 -0.19 -0.12 -0.01 0.07 0.02 21 1 -0.06 0.07 0.08 0.09 -0.01 -0.01 -0.25 0.00 0.00 22 8 -0.01 0.00 0.00 0.00 0.02 0.00 0.07 -0.07 0.02 23 8 0.00 0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.00 40 41 42 A A A Frequencies -- 1303.3861 1312.7603 1353.4849 Red. masses -- 4.7002 1.5602 2.7006 Frc consts -- 4.7045 1.5842 2.9149 IR Inten -- 118.6239 3.4318 20.9908 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.12 -0.01 0.00 0.04 0.02 0.02 0.19 0.00 2 6 -0.20 -0.01 0.08 0.00 0.05 -0.07 0.03 -0.08 0.06 3 6 -0.05 -0.03 0.07 0.03 0.00 0.10 0.07 -0.04 0.14 4 6 0.02 -0.09 -0.09 -0.01 0.01 -0.01 0.04 -0.14 -0.13 5 1 0.11 0.18 -0.11 -0.05 -0.14 0.00 -0.16 -0.29 0.21 6 1 0.00 0.13 0.00 -0.11 -0.18 0.05 -0.18 -0.09 0.06 7 1 0.06 -0.20 -0.04 0.04 -0.08 -0.04 -0.12 0.05 0.28 8 1 0.00 -0.03 -0.03 0.12 -0.10 -0.18 -0.08 0.05 0.10 9 6 0.01 0.00 -0.06 -0.02 -0.04 -0.07 0.00 0.02 0.02 10 6 -0.02 -0.02 -0.02 0.02 -0.07 0.03 -0.03 0.07 -0.08 11 1 -0.65 0.09 0.04 0.06 0.17 -0.32 -0.09 0.01 0.06 12 1 0.16 -0.02 0.06 -0.03 -0.11 0.34 -0.29 -0.02 0.00 13 1 -0.06 0.07 0.12 0.10 0.24 0.37 -0.07 -0.18 -0.30 14 1 -0.10 0.24 -0.07 -0.10 0.52 -0.11 -0.02 -0.01 -0.05 15 6 -0.12 -0.13 0.00 -0.01 -0.02 0.01 0.03 0.02 0.01 16 8 -0.11 0.21 0.03 0.02 0.03 0.00 -0.01 0.00 0.00 17 6 0.21 -0.10 -0.07 -0.02 0.00 0.01 0.00 0.00 -0.01 18 6 0.04 -0.05 0.03 0.01 -0.02 0.01 0.06 0.00 -0.03 19 6 0.24 0.05 0.03 -0.10 -0.01 -0.04 -0.13 -0.01 -0.03 20 1 0.01 -0.09 0.01 0.22 0.00 -0.01 -0.44 0.12 0.08 21 1 -0.07 0.01 0.03 0.05 0.03 0.03 0.31 -0.03 -0.01 22 8 -0.02 -0.01 0.00 0.02 -0.01 0.01 0.01 -0.01 0.00 23 8 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 43 44 45 A A A Frequencies -- 1375.7950 1394.3062 1401.0561 Red. masses -- 1.8938 2.1964 1.6619 Frc consts -- 2.1120 2.5158 1.9220 IR Inten -- 14.8075 91.6806 27.6426 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.17 -0.04 0.05 0.01 -0.06 -0.03 0.01 0.03 2 6 -0.02 -0.06 0.00 -0.08 -0.02 0.06 0.05 -0.03 0.02 3 6 -0.02 0.06 -0.14 0.02 -0.05 0.00 0.03 -0.09 0.08 4 6 -0.04 0.00 0.07 -0.08 0.07 0.13 -0.01 0.11 0.01 5 1 -0.14 -0.41 0.04 0.01 -0.12 -0.12 0.03 -0.14 -0.45 6 1 -0.12 -0.47 0.06 0.10 -0.18 -0.04 0.46 -0.18 -0.05 7 1 0.18 -0.39 -0.01 0.12 -0.03 -0.51 0.17 -0.34 0.15 8 1 -0.19 -0.29 -0.06 0.44 -0.05 -0.31 -0.18 -0.33 -0.18 9 6 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.02 0.03 10 6 0.02 -0.03 0.07 -0.01 0.02 -0.02 -0.03 0.06 -0.07 11 1 -0.02 -0.11 0.23 0.10 0.03 -0.19 -0.03 0.07 -0.22 12 1 -0.08 -0.07 0.07 0.10 0.03 -0.11 -0.06 0.01 -0.06 13 1 0.01 0.03 0.05 -0.03 -0.03 -0.06 -0.03 -0.10 -0.18 14 1 0.02 -0.03 0.06 0.00 -0.06 0.00 0.01 -0.10 -0.03 15 6 -0.01 0.00 -0.01 0.09 0.08 0.01 -0.05 -0.05 0.00 16 8 0.02 -0.02 0.00 -0.10 -0.02 0.02 0.04 0.03 -0.01 17 6 -0.05 0.01 0.01 0.12 -0.03 -0.04 -0.02 0.00 0.01 18 6 0.02 0.02 -0.01 0.06 -0.01 0.00 -0.09 0.01 0.00 19 6 0.04 0.00 0.02 -0.08 -0.01 -0.01 0.03 0.02 0.00 20 1 -0.08 0.00 0.00 -0.23 0.00 0.04 0.07 0.02 -0.01 21 1 -0.29 -0.01 -0.03 0.36 0.04 0.04 0.09 -0.05 -0.03 22 8 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 23 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 46 47 48 A A A Frequencies -- 1411.0895 1420.5211 1429.1798 Red. masses -- 1.7791 1.4842 2.7586 Frc consts -- 2.0872 1.7646 3.3198 IR Inten -- 66.5992 23.4181 7.9855 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.02 0.06 -0.06 -0.09 -0.05 -0.02 0.00 2 6 0.09 -0.03 0.05 0.01 -0.01 0.08 0.11 -0.03 0.27 3 6 -0.01 -0.03 0.02 0.01 -0.04 0.04 -0.01 0.05 -0.03 4 6 -0.05 -0.06 0.06 -0.01 0.09 0.02 0.02 0.00 -0.02 5 1 -0.08 -0.19 0.10 -0.03 0.14 0.58 0.01 -0.03 -0.22 6 1 -0.04 -0.10 0.01 -0.49 0.30 0.01 0.46 0.15 -0.09 7 1 -0.11 0.34 -0.50 0.15 -0.27 0.05 -0.04 0.05 0.11 8 1 0.59 0.29 -0.13 -0.09 -0.26 -0.17 -0.11 0.03 0.09 9 6 -0.01 0.01 -0.01 -0.01 0.01 -0.03 -0.07 0.01 -0.21 10 6 -0.01 0.01 -0.03 -0.01 0.01 -0.02 0.03 -0.10 0.06 11 1 -0.10 0.01 -0.02 0.01 0.05 -0.15 0.02 0.01 0.03 12 1 -0.12 0.03 -0.04 0.04 0.06 -0.13 -0.10 0.16 -0.23 13 1 -0.01 -0.03 -0.09 -0.02 0.00 -0.05 0.01 0.20 0.11 14 1 0.00 0.00 -0.02 -0.02 0.04 -0.03 -0.06 0.36 -0.06 15 6 -0.09 -0.08 -0.01 -0.03 -0.03 0.00 0.02 0.02 0.00 16 8 0.08 0.03 -0.02 0.03 0.01 -0.01 -0.01 -0.01 0.00 17 6 -0.08 0.02 0.02 -0.05 0.01 0.01 0.01 0.00 -0.01 18 6 -0.08 0.02 -0.01 0.02 0.01 -0.01 -0.01 0.00 -0.03 19 6 0.08 0.02 0.01 0.01 0.01 0.00 -0.02 -0.01 -0.01 20 1 0.03 0.03 -0.01 -0.12 0.05 0.02 -0.42 0.17 0.09 21 1 -0.04 -0.03 -0.01 0.00 -0.03 -0.02 -0.11 0.01 0.00 22 8 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 23 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 49 50 51 A A A Frequencies -- 1448.9625 1560.6498 1824.9506 Red. masses -- 4.4791 1.2537 8.2970 Frc consts -- 5.5405 1.7992 16.2807 IR Inten -- 69.2381 27.2134 0.4536 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.04 0.00 0.00 0.00 0.00 0.01 0.00 2 6 -0.17 0.07 0.00 0.00 0.00 0.00 -0.01 -0.04 -0.03 3 6 0.01 -0.06 0.03 -0.04 0.04 -0.07 0.00 0.05 0.00 4 6 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 0.00 5 1 0.08 0.13 -0.38 0.00 -0.01 -0.01 0.00 0.00 0.00 6 1 0.33 -0.01 -0.04 0.01 -0.01 0.00 -0.02 -0.02 0.00 7 1 -0.02 0.07 -0.08 0.00 -0.02 0.02 0.00 0.00 0.01 8 1 0.15 0.04 -0.06 -0.13 0.02 0.09 -0.02 0.01 0.02 9 6 0.01 0.01 0.01 0.00 -0.01 -0.01 0.02 0.51 0.26 10 6 -0.01 0.01 -0.03 0.01 -0.02 0.03 0.02 -0.56 -0.16 11 1 -0.04 -0.01 -0.07 -0.01 0.00 0.03 -0.09 0.10 -0.19 12 1 0.16 0.05 -0.03 0.00 0.00 0.01 -0.06 0.07 -0.19 13 1 -0.02 0.04 0.05 0.01 0.01 0.03 -0.10 0.25 -0.22 14 1 -0.03 -0.03 -0.02 0.01 -0.01 0.02 -0.11 -0.01 -0.32 15 6 -0.08 -0.06 0.01 -0.07 -0.05 0.02 0.00 0.00 0.00 16 8 0.09 0.00 -0.01 0.03 0.02 -0.01 0.00 0.00 0.00 17 6 -0.25 0.07 0.05 -0.04 0.01 0.01 0.00 0.00 0.00 18 6 0.42 0.02 -0.04 0.02 0.01 -0.01 -0.01 0.00 0.00 19 6 0.01 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 20 1 -0.48 0.02 0.08 0.00 -0.01 0.00 0.02 -0.01 -0.01 21 1 -0.29 -0.07 -0.05 0.97 0.01 0.06 0.04 0.02 0.01 22 8 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2067.5924 2164.7154 2727.1857 Red. masses -- 13.0193 12.9366 1.0697 Frc consts -- 32.7920 35.7168 4.6877 IR Inten -- 638.3285 165.8861 3.1564 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 0.01 0.00 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 12 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 13 1 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 0.00 0.00 0.00 15 6 -0.47 0.53 -0.15 0.22 -0.33 0.06 -0.01 -0.01 0.00 16 8 -0.02 -0.01 0.00 0.02 0.02 0.00 0.00 0.00 0.00 17 6 0.13 0.35 -0.05 0.17 0.72 -0.08 0.00 0.00 0.00 18 6 -0.02 -0.05 0.00 -0.09 -0.04 0.04 0.00 0.00 0.00 19 6 0.04 0.00 0.00 -0.02 -0.01 0.00 0.00 -0.05 0.05 20 1 -0.03 -0.01 -0.01 -0.07 0.00 -0.03 0.00 -0.01 0.01 21 1 -0.12 0.01 0.07 0.06 -0.03 -0.02 0.03 0.74 -0.67 22 8 0.32 -0.36 0.11 -0.15 0.17 -0.05 0.00 0.00 0.00 23 8 -0.05 -0.26 0.03 -0.09 -0.45 0.04 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3010.6748 3023.6607 3033.2170 Red. masses -- 1.0737 1.0903 1.0713 Frc consts -- 5.7343 5.8728 5.8071 IR Inten -- 5.6700 3.5478 16.2750 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.01 0.03 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 -0.01 -0.07 -0.03 0.00 -0.02 -0.01 0.00 0.00 0.00 4 6 0.02 0.00 0.01 -0.06 0.00 -0.04 0.00 0.00 0.00 5 1 0.04 -0.01 0.01 -0.29 0.09 -0.05 -0.03 0.01 0.00 6 1 0.01 0.00 0.05 -0.04 -0.03 -0.28 0.00 0.00 -0.02 7 1 -0.16 -0.08 -0.03 0.56 0.29 0.09 -0.01 -0.01 0.00 8 1 -0.06 0.08 -0.10 0.26 -0.33 0.43 -0.01 0.01 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.14 0.87 0.40 0.03 0.21 0.10 0.00 -0.02 -0.01 12 1 0.00 0.01 0.00 0.00 0.02 0.01 0.00 0.02 0.00 13 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.07 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 0.02 0.00 0.00 0.01 0.13 -0.25 0.95 21 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3051.7074 3081.8697 3098.2814 Red. masses -- 1.0966 1.0741 1.0492 Frc consts -- 6.0169 6.0105 5.9341 IR Inten -- 8.5725 22.0478 5.4879 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 -0.01 -0.07 -0.03 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 -0.03 0.00 -0.02 0.00 0.00 0.00 -0.02 -0.05 0.03 5 1 0.59 -0.19 0.09 0.04 -0.01 0.01 0.05 -0.01 0.01 6 1 0.08 0.07 0.64 0.00 0.00 0.01 -0.02 -0.01 -0.10 7 1 0.29 0.16 0.05 0.03 0.02 0.01 0.59 0.27 0.13 8 1 0.11 -0.14 0.18 -0.02 0.02 -0.02 -0.35 0.37 -0.52 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 0.02 0.01 12 1 0.00 -0.04 -0.02 0.05 0.93 0.35 0.00 -0.05 -0.02 13 1 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.01 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3115.0836 3222.4318 3237.2195 Red. masses -- 1.0497 1.0787 1.0910 Frc consts -- 6.0017 6.5993 6.7365 IR Inten -- 4.2166 45.1817 41.9601 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.04 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.67 -0.21 0.15 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.13 -0.05 -0.67 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.05 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.04 -0.05 0.06 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.01 -0.03 0.02 0.02 -0.07 0.03 10 6 0.00 0.00 0.00 -0.02 -0.02 -0.07 0.01 0.01 0.04 11 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 12 1 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 13 1 0.00 0.00 0.00 -0.12 0.40 -0.23 -0.22 0.74 -0.42 14 1 0.00 0.00 0.00 0.22 0.23 0.81 -0.12 -0.13 -0.44 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 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 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1363.110462281.843662936.23736 X 0.99993 0.00960 -0.00667 Y -0.00964 0.99994 -0.00487 Z 0.00662 0.00494 0.99997 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06354 0.03796 0.02950 Rotational constants (GHZ): 1.32399 0.79091 0.61464 1 imaginary frequencies ignored. Zero-point vibrational energy 495245.1 (Joules/Mol) 118.36641 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 179.29 214.63 261.68 381.01 468.75 (Kelvin) 490.52 536.39 624.77 656.87 737.45 829.66 887.31 904.37 932.03 978.11 1059.04 1109.30 1160.49 1200.35 1251.03 1395.12 1409.84 1422.51 1479.81 1512.76 1538.55 1596.41 1624.86 1643.55 1650.77 1677.91 1685.63 1734.63 1737.22 1774.63 1801.79 1825.52 1837.15 1875.28 1888.77 1947.36 1979.46 2006.09 2015.80 2030.24 2043.81 2056.27 2084.73 2245.42 2625.69 2974.80 3114.54 3923.81 4331.68 4350.37 4364.12 4390.72 4434.12 4457.73 4481.90 4636.35 4657.63 Zero-point correction= 0.188629 (Hartree/Particle) Thermal correction to Energy= 0.197326 Thermal correction to Enthalpy= 0.198270 Thermal correction to Gibbs Free Energy= 0.154647 Sum of electronic and zero-point Energies= 0.168721 Sum of electronic and thermal Energies= 0.177417 Sum of electronic and thermal Enthalpies= 0.178362 Sum of electronic and thermal Free Energies= 0.134739 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 123.824 36.153 91.812 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.591 Vibrational 122.046 30.191 19.783 Vibration 1 0.610 1.928 3.028 Vibration 2 0.618 1.904 2.683 Vibration 3 0.630 1.864 2.309 Vibration 4 0.671 1.737 1.630 Vibration 5 0.710 1.624 1.281 Vibration 6 0.720 1.594 1.208 Vibration 7 0.744 1.528 1.068 Vibration 8 0.795 1.396 0.845 Vibration 9 0.815 1.346 0.776 Vibration 10 0.868 1.222 0.627 Vibration 11 0.933 1.082 0.492 Vibration 12 0.976 0.997 0.422 Q Log10(Q) Ln(Q) Total Bot 0.737283D-71 -71.132366 -163.788326 Total V=0 0.427278D+16 15.630710 35.991040 Vib (Bot) 0.729739D-85 -85.136832 -196.034801 Vib (Bot) 1 0.163813D+01 0.214349 0.493557 Vib (Bot) 2 0.135960D+01 0.133410 0.307188 Vib (Bot) 3 0.110360D+01 0.042811 0.098576 Vib (Bot) 4 0.731711D+00 -0.135660 -0.312370 Vib (Bot) 5 0.574972D+00 -0.240353 -0.553434 Vib (Bot) 6 0.544321D+00 -0.264145 -0.608217 Vib (Bot) 7 0.487401D+00 -0.312113 -0.718667 Vib (Bot) 8 0.399926D+00 -0.398021 -0.916476 Vib (Bot) 9 0.373610D+00 -0.427581 -0.984542 Vib (Bot) 10 0.317063D+00 -0.498854 -1.148654 Vib (Bot) 11 0.265148D+00 -0.576512 -1.327469 Vib (Bot) 12 0.237951D+00 -0.623512 -1.435690 Vib (V=0) 0.422906D+02 1.626244 3.744565 Vib (V=0) 1 0.221274D+01 0.344930 0.794232 Vib (V=0) 2 0.194862D+01 0.289727 0.667122 Vib (V=0) 3 0.171158D+01 0.233398 0.537418 Vib (V=0) 4 0.138623D+01 0.141835 0.326587 Vib (V=0) 5 0.126197D+01 0.101048 0.232671 Vib (V=0) 6 0.123911D+01 0.093110 0.214394 Vib (V=0) 7 0.119826D+01 0.078549 0.180866 Vib (V=0) 8 0.114027D+01 0.057006 0.131262 Vib (V=0) 9 0.112417D+01 0.050831 0.117043 Vib (V=0) 10 0.109206D+01 0.038245 0.088061 Vib (V=0) 11 0.106595D+01 0.027738 0.063870 Vib (V=0) 12 0.105373D+01 0.022731 0.052339 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.108181D+07 6.034150 13.894145 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040849 0.000077987 0.000013296 2 6 0.000035887 0.000093013 -0.000000882 3 6 -0.031579309 0.041740987 -0.052548285 4 6 -0.000016037 -0.000058947 -0.000110242 5 1 0.000010843 -0.000007430 0.000029047 6 1 0.000003612 0.000007941 0.000008125 7 1 -0.000027088 -0.000038168 -0.000024525 8 1 -0.000020830 -0.000025995 -0.000012702 9 6 0.000052593 -0.000077760 -0.000040958 10 6 -0.000052300 -0.000045351 0.000047720 11 1 0.000038175 0.000002724 -0.000006008 12 1 -0.000018865 0.000002848 0.000007452 13 1 0.000001899 -0.000008816 0.000004647 14 1 -0.000003014 -0.000001218 0.000013664 15 6 -0.032386285 0.042798230 -0.053815109 16 8 0.000028282 -0.000120770 0.000186098 17 6 -0.000114862 0.000111237 -0.000048818 18 6 -0.000139898 -0.000286650 -0.000014293 19 6 0.064198412 -0.084155722 0.106334446 20 1 0.000014635 -0.000009051 -0.000036171 21 1 -0.000095922 0.000019473 0.000024676 22 8 0.000029078 -0.000011062 -0.000029918 23 8 0.000000144 -0.000007499 0.000018740 ------------------------------------------------------------------- Cartesian Forces: Max 0.106334446 RMS 0.022128871 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000175518 RMS 0.000040921 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03128 0.00351 0.00598 0.00669 0.01082 Eigenvalues --- 0.01424 0.01694 0.01934 0.02374 0.02458 Eigenvalues --- 0.02892 0.03241 0.03554 0.04024 0.04094 Eigenvalues --- 0.04297 0.04361 0.04450 0.04642 0.04767 Eigenvalues --- 0.05300 0.06135 0.06747 0.07541 0.07761 Eigenvalues --- 0.07784 0.08664 0.09260 0.09999 0.10211 Eigenvalues --- 0.10545 0.10622 0.12095 0.12779 0.14209 Eigenvalues --- 0.17492 0.18221 0.21097 0.24269 0.25954 Eigenvalues --- 0.28606 0.30084 0.31527 0.31794 0.32201 Eigenvalues --- 0.32302 0.32627 0.33015 0.33725 0.35012 Eigenvalues --- 0.36191 0.36581 0.37447 0.38464 0.39080 Eigenvalues --- 0.41241 0.43201 0.43711 0.53211 0.57907 Eigenvalues --- 0.70330 1.17791 1.19336 Eigenvectors required to have negative eigenvalues: D46 D49 D52 D61 D64 1 -0.41102 -0.36086 -0.34187 0.33887 0.30400 A43 R23 D78 D76 D60 1 -0.25249 -0.21657 0.15508 -0.13279 0.11966 Angle between quadratic step and forces= 72.34 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023364 RMS(Int)= 0.00166135 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00166042 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00165948 Iteration 4 RMS(Cart)= 0.00000118 RMS(Int)= 0.00165856 Iteration 5 RMS(Cart)= 0.00000118 RMS(Int)= 0.00165763 Iteration 6 RMS(Cart)= 0.00000118 RMS(Int)= 0.00165670 Iteration 7 RMS(Cart)= 0.00000117 RMS(Int)= 0.00165578 Iteration 8 RMS(Cart)= 0.00000117 RMS(Int)= 0.00165486 Iteration 9 RMS(Cart)= 0.00000117 RMS(Int)= 0.00165394 Iteration 10 RMS(Cart)= 0.00000117 RMS(Int)= 0.00165301 Iteration 11 RMS(Cart)= 0.00000117 RMS(Int)= 0.00165209 Iteration 12 RMS(Cart)= 0.00000117 RMS(Int)= 0.00165117 Iteration 13 RMS(Cart)= 0.00000117 RMS(Int)= 0.00165026 Iteration 14 RMS(Cart)= 0.00000117 RMS(Int)= 0.00164934 Iteration 15 RMS(Cart)= 0.00000116 RMS(Int)= 0.00164842 Iteration 16 RMS(Cart)= 0.00000116 RMS(Int)= 0.00164751 Iteration 17 RMS(Cart)= 0.00000116 RMS(Int)= 0.00164659 Iteration 18 RMS(Cart)= 0.00000116 RMS(Int)= 0.00164568 Iteration 19 RMS(Cart)= 0.00000116 RMS(Int)= 0.00164477 Iteration 20 RMS(Cart)= 0.00000116 RMS(Int)= 0.00164386 Iteration 21 RMS(Cart)= 0.00000116 RMS(Int)= 0.00164295 Iteration 22 RMS(Cart)= 0.00000116 RMS(Int)= 0.00164204 Iteration 23 RMS(Cart)= 0.00000115 RMS(Int)= 0.00164113 Iteration 24 RMS(Cart)= 0.00000115 RMS(Int)= 0.00164022 Iteration 25 RMS(Cart)= 0.00000115 RMS(Int)= 0.00163932 Iteration 26 RMS(Cart)= 0.00000115 RMS(Int)= 0.00163841 Iteration 27 RMS(Cart)= 0.00000115 RMS(Int)= 0.00163751 Iteration 28 RMS(Cart)= 0.00000115 RMS(Int)= 0.00163661 Iteration 29 RMS(Cart)= 0.00000115 RMS(Int)= 0.00163571 Iteration 30 RMS(Cart)= 0.00000115 RMS(Int)= 0.00163480 Iteration 31 RMS(Cart)= 0.00000114 RMS(Int)= 0.00163390 Iteration 32 RMS(Cart)= 0.00000114 RMS(Int)= 0.00163301 Iteration 33 RMS(Cart)= 0.00000114 RMS(Int)= 0.00163211 Iteration 34 RMS(Cart)= 0.00000114 RMS(Int)= 0.00163121 Iteration 35 RMS(Cart)= 0.00000114 RMS(Int)= 0.00163032 Iteration 36 RMS(Cart)= 0.00000114 RMS(Int)= 0.00162942 Iteration 37 RMS(Cart)= 0.00000114 RMS(Int)= 0.00162853 Iteration 38 RMS(Cart)= 0.00000114 RMS(Int)= 0.00162763 Iteration 39 RMS(Cart)= 0.00000113 RMS(Int)= 0.00162674 Iteration 40 RMS(Cart)= 0.00000113 RMS(Int)= 0.00162585 Iteration 41 RMS(Cart)= 0.00000113 RMS(Int)= 0.00162496 Iteration 42 RMS(Cart)= 0.00000113 RMS(Int)= 0.00162407 Iteration 43 RMS(Cart)= 0.00000113 RMS(Int)= 0.00162318 Iteration 44 RMS(Cart)= 0.00000113 RMS(Int)= 0.00162230 Iteration 45 RMS(Cart)= 0.00000113 RMS(Int)= 0.00162141 Iteration 46 RMS(Cart)= 0.00000113 RMS(Int)= 0.00162053 Iteration 47 RMS(Cart)= 0.00000112 RMS(Int)= 0.00161964 Iteration 48 RMS(Cart)= 0.00000112 RMS(Int)= 0.00161876 Iteration 49 RMS(Cart)= 0.00000112 RMS(Int)= 0.00161788 Iteration 50 RMS(Cart)= 0.00000112 RMS(Int)= 0.00161699 Iteration 51 RMS(Cart)= 0.00000112 RMS(Int)= 0.00161611 Iteration 52 RMS(Cart)= 0.00000112 RMS(Int)= 0.00161523 Iteration 53 RMS(Cart)= 0.00000112 RMS(Int)= 0.00161436 Iteration 54 RMS(Cart)= 0.00000112 RMS(Int)= 0.00161348 Iteration 55 RMS(Cart)= 0.00000111 RMS(Int)= 0.00161260 Iteration 56 RMS(Cart)= 0.00000111 RMS(Int)= 0.00161173 Iteration 57 RMS(Cart)= 0.00000111 RMS(Int)= 0.00161085 Iteration 58 RMS(Cart)= 0.00000111 RMS(Int)= 0.00160998 Iteration 59 RMS(Cart)= 0.00000111 RMS(Int)= 0.00160911 Iteration 60 RMS(Cart)= 0.00000111 RMS(Int)= 0.00160823 Iteration 61 RMS(Cart)= 0.00000111 RMS(Int)= 0.00160736 Iteration 62 RMS(Cart)= 0.00000111 RMS(Int)= 0.00160649 Iteration 63 RMS(Cart)= 0.00000110 RMS(Int)= 0.00160563 Iteration 64 RMS(Cart)= 0.00000110 RMS(Int)= 0.00160476 Iteration 65 RMS(Cart)= 0.00000110 RMS(Int)= 0.00160389 Iteration 66 RMS(Cart)= 0.00000110 RMS(Int)= 0.00160302 Iteration 67 RMS(Cart)= 0.00000110 RMS(Int)= 0.00160216 Iteration 68 RMS(Cart)= 0.00000110 RMS(Int)= 0.00160129 Iteration 69 RMS(Cart)= 0.00000110 RMS(Int)= 0.00160043 Iteration 70 RMS(Cart)= 0.00000110 RMS(Int)= 0.00159957 Iteration 71 RMS(Cart)= 0.00000110 RMS(Int)= 0.00159871 Iteration 72 RMS(Cart)= 0.00000109 RMS(Int)= 0.00159785 Iteration 73 RMS(Cart)= 0.00000109 RMS(Int)= 0.00159699 Iteration 74 RMS(Cart)= 0.00000109 RMS(Int)= 0.00159613 Iteration 75 RMS(Cart)= 0.00000109 RMS(Int)= 0.00159527 Iteration 76 RMS(Cart)= 0.00000109 RMS(Int)= 0.00159441 Iteration 77 RMS(Cart)= 0.00000109 RMS(Int)= 0.00159356 Iteration 78 RMS(Cart)= 0.00000109 RMS(Int)= 0.00159270 Iteration 79 RMS(Cart)= 0.00000109 RMS(Int)= 0.00159185 Iteration 80 RMS(Cart)= 0.00000108 RMS(Int)= 0.00159100 Iteration 81 RMS(Cart)= 0.00000108 RMS(Int)= 0.00159014 Iteration 82 RMS(Cart)= 0.00000108 RMS(Int)= 0.00158929 Iteration 83 RMS(Cart)= 0.00000108 RMS(Int)= 0.00158844 Iteration 84 RMS(Cart)= 0.00000108 RMS(Int)= 0.00158759 Iteration 85 RMS(Cart)= 0.00000108 RMS(Int)= 0.00158675 Iteration 86 RMS(Cart)= 0.00000108 RMS(Int)= 0.00158590 Iteration 87 RMS(Cart)= 0.00000108 RMS(Int)= 0.00158505 Iteration 88 RMS(Cart)= 0.00000108 RMS(Int)= 0.00158421 Iteration 89 RMS(Cart)= 0.00000107 RMS(Int)= 0.00158336 Iteration 90 RMS(Cart)= 0.00000107 RMS(Int)= 0.00158252 Iteration 91 RMS(Cart)= 0.00000107 RMS(Int)= 0.00158167 Iteration 92 RMS(Cart)= 0.00000107 RMS(Int)= 0.00158083 Iteration 93 RMS(Cart)= 0.00000107 RMS(Int)= 0.00157999 Iteration 94 RMS(Cart)= 0.00000107 RMS(Int)= 0.00157915 Iteration 95 RMS(Cart)= 0.00000107 RMS(Int)= 0.00157831 Iteration 96 RMS(Cart)= 0.00000107 RMS(Int)= 0.00157747 Iteration 97 RMS(Cart)= 0.00000107 RMS(Int)= 0.00157663 Iteration 98 RMS(Cart)= 0.00000106 RMS(Int)= 0.00157580 Iteration 99 RMS(Cart)= 0.00000106 RMS(Int)= 0.00157496 Iteration100 RMS(Cart)= 0.00000106 RMS(Int)= 0.00157413 New curvilinear step not converged. ITry= 1 IFail=1 DXMaxC= 1.63D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00021028 RMS(Int)= 0.00149569 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00149493 ITry= 2 IFail=0 DXMaxC= 9.99D-04 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89846 -0.00002 0.00000 -0.00007 -0.00001 2.89846 R2 2.87611 -0.00008 0.00000 -0.00026 -0.00002 2.87609 R3 2.11333 0.00000 0.00000 0.00001 0.00000 2.11333 R4 2.11330 0.00000 0.00000 0.00008 0.00001 2.11331 R5 2.83459 -0.00006 0.00000 -0.00012 -0.00001 2.83458 R6 2.11421 -0.00001 0.00000 0.00004 0.00000 2.11422 R7 2.87308 -0.00012 0.00000 -0.00065 -0.00006 2.87302 R8 2.89791 -0.00008 0.00000 -0.00017 -0.00002 2.89789 R9 2.83430 0.00006 0.00000 0.00019 0.00002 2.83432 R10 2.13255 -0.00001 0.00000 0.00004 0.00000 2.13255 R11 2.93409 -0.00004 0.00000 -0.00048 -0.00005 2.93405 R12 2.11931 -0.00001 0.00000 0.00006 0.00000 2.11931 R13 2.11598 -0.00003 0.00000 -0.00009 -0.00001 2.11597 R14 2.53441 0.00002 0.00000 0.00002 0.00000 2.53442 R15 2.06479 0.00000 0.00000 0.00001 0.00000 2.06479 R16 2.06698 0.00000 0.00000 -0.00001 0.00000 2.06698 R17 2.62224 0.00003 0.00000 0.00009 0.00001 2.62224 R18 2.87061 0.00005 0.00000 -0.00015 0.00000 2.87061 R19 2.31097 0.00002 0.00000 -0.00001 0.00000 2.31097 R20 2.64022 -0.00007 0.00000 0.00000 0.00000 2.64021 R21 2.81777 -0.00011 0.00000 -0.00044 -0.00004 2.81773 R22 2.30248 0.00000 0.00000 -0.00001 0.00000 2.30248 R23 3.31437 0.00018 0.00000 0.00169 0.00015 3.31452 R24 2.12176 -0.00001 0.00000 0.00002 0.00000 2.12176 R25 2.20041 -0.00003 0.00000 -0.00013 -0.00001 2.20040 A1 1.85747 -0.00004 0.00000 0.00024 0.00002 1.85750 A2 1.92097 0.00001 0.00000 0.00017 0.00001 1.92098 A3 1.92825 0.00003 0.00000 -0.00015 -0.00001 1.92823 A4 1.93956 0.00000 0.00000 0.00013 0.00001 1.93958 A5 1.93642 0.00001 0.00000 -0.00010 -0.00001 1.93641 A6 1.88175 -0.00002 0.00000 -0.00028 -0.00002 1.88173 A7 1.86905 0.00003 0.00000 0.00062 0.00006 1.86911 A8 1.95905 0.00001 0.00000 -0.00028 -0.00002 1.95902 A9 1.83161 -0.00003 0.00000 0.00002 0.00001 1.83161 A10 1.96307 -0.00003 0.00000 -0.00026 -0.00002 1.96305 A11 1.90865 0.00001 0.00000 -0.00029 -0.00003 1.90862 A12 1.92681 0.00001 0.00000 0.00020 0.00002 1.92683 A13 1.94354 -0.00007 0.00000 -0.00098 -0.00008 1.94346 A14 1.88188 0.00003 0.00000 -0.00002 0.00000 1.88187 A15 1.95908 -0.00001 0.00000 0.00009 0.00001 1.95910 A16 1.90384 0.00002 0.00000 0.00011 0.00001 1.90385 A17 1.90907 0.00008 0.00000 0.00114 0.00009 1.90916 A18 1.86386 -0.00004 0.00000 -0.00033 -0.00003 1.86383 A19 1.94084 0.00009 0.00000 0.00064 0.00006 1.94090 A20 1.92048 -0.00005 0.00000 -0.00048 -0.00004 1.92044 A21 1.86931 -0.00001 0.00000 -0.00047 -0.00004 1.86926 A22 1.92978 -0.00003 0.00000 0.00008 0.00001 1.92979 A23 1.87339 0.00003 0.00000 0.00032 0.00003 1.87342 A24 1.96653 -0.00001 0.00000 0.00001 0.00000 1.96653 A25 2.10121 0.00000 0.00000 -0.00005 0.00000 2.10121 A26 2.21537 0.00002 0.00000 0.00004 0.00000 2.21537 A27 1.99852 0.00001 0.00000 0.00021 0.00002 1.99854 A28 2.08253 -0.00001 0.00000 -0.00012 -0.00001 2.08252 A29 2.20176 0.00000 0.00000 -0.00007 -0.00001 2.20175 A30 2.03434 -0.00007 0.00000 -0.00034 -0.00003 2.03431 A31 2.01864 -0.00001 0.00000 -0.00013 -0.00001 2.01863 A32 2.22809 0.00008 0.00000 0.00046 0.00004 2.22813 A33 1.88208 0.00009 0.00000 0.00052 0.00004 1.88212 A34 1.87032 0.00002 0.00000 -0.00043 -0.00004 1.87028 A35 2.03432 0.00001 0.00000 0.00008 0.00001 2.03433 A36 2.37746 -0.00003 0.00000 0.00031 0.00003 2.37748 A37 1.99123 -0.00005 0.00000 0.00133 0.00012 1.99135 A38 2.03888 0.00007 0.00000 0.00027 0.00002 2.03890 A39 1.90315 -0.00001 0.00000 0.00015 0.00002 1.90316 A40 1.80261 -0.00001 0.00000 -0.00125 -0.00011 1.80250 A41 1.87857 0.00003 0.00000 -0.00030 -0.00003 1.87854 A42 1.83717 -0.00004 0.00000 -0.00041 -0.00004 1.83713 A43 3.14158 0.00013 0.00000 0.00002 0.00000 3.14158 A44 1.61000 -0.00009 0.00000 -0.00003 0.00000 1.61000 A45 1.58755 0.00003 0.00000 -0.00036 -0.00003 1.58751 A46 1.53160 0.00001 0.00000 0.00002 0.00000 1.53160 A47 1.55403 0.00008 0.00000 0.00037 0.00004 1.55406 A48 1.83503 0.00005 0.00000 0.00040 0.00003 1.83506 A49 3.87063 0.00005 0.00000 0.00073 0.00006 3.87069 A50 4.13470 0.00000 0.00000 -0.00036 -0.00003 4.13466 D1 -1.16821 0.00001 0.00000 0.00235 0.00021 -1.16800 D2 2.95238 0.00002 0.00000 0.00241 0.00022 2.95260 D3 0.85925 0.00002 0.00000 0.00231 0.00021 0.85945 D4 0.93515 0.00000 0.00000 0.00274 0.00025 0.93540 D5 -1.22743 0.00001 0.00000 0.00281 0.00025 -1.22718 D6 2.96261 0.00001 0.00000 0.00270 0.00024 2.96286 D7 3.01131 0.00000 0.00000 0.00241 0.00022 3.01153 D8 0.84873 0.00001 0.00000 0.00247 0.00022 0.84895 D9 -1.24441 0.00001 0.00000 0.00237 0.00021 -1.24420 D10 0.27568 -0.00004 0.00000 -0.00341 -0.00031 0.27538 D11 2.34398 -0.00003 0.00000 -0.00390 -0.00035 2.34363 D12 -1.81566 -0.00003 0.00000 -0.00384 -0.00035 -1.81601 D13 0.25264 -0.00001 0.00000 -0.00433 -0.00039 0.25225 D14 2.37407 -0.00002 0.00000 -0.00350 -0.00032 2.37375 D15 -1.84082 0.00000 0.00000 -0.00399 -0.00036 -1.84118 D16 1.03791 -0.00001 0.00000 0.00004 0.00000 1.03791 D17 -2.09134 0.00000 0.00000 -0.00004 -0.00001 -2.09134 D18 -3.08516 0.00000 0.00000 -0.00004 0.00000 -3.08516 D19 0.06878 0.00002 0.00000 -0.00012 -0.00001 0.06877 D20 -0.93781 0.00000 0.00000 -0.00017 -0.00002 -0.93782 D21 2.21613 0.00002 0.00000 -0.00025 -0.00003 2.21611 D22 2.91081 0.00002 0.00000 0.00227 0.00021 2.91102 D23 -1.26869 0.00002 0.00000 0.00189 0.00017 -1.26851 D24 0.81022 0.00002 0.00000 0.00166 0.00015 0.81037 D25 -1.37239 0.00004 0.00000 0.00286 0.00026 -1.37213 D26 0.73129 0.00004 0.00000 0.00249 0.00023 0.73152 D27 2.81020 0.00004 0.00000 0.00226 0.00021 2.81041 D28 0.79635 0.00002 0.00000 0.00248 0.00022 0.79657 D29 2.90003 0.00002 0.00000 0.00210 0.00019 2.90022 D30 -1.30425 0.00002 0.00000 0.00187 0.00017 -1.30408 D31 0.72951 0.00001 0.00000 0.00253 0.00023 0.72974 D32 -1.36933 0.00002 0.00000 0.00304 0.00027 -1.36905 D33 2.87800 0.00001 0.00000 0.00289 0.00026 2.87826 D34 2.81751 0.00000 0.00000 0.00207 0.00019 2.81769 D35 0.71867 0.00002 0.00000 0.00258 0.00023 0.71890 D36 -1.31719 0.00001 0.00000 0.00243 0.00022 -1.31697 D37 -1.41759 -0.00004 0.00000 0.00170 0.00016 -1.41744 D38 2.76675 -0.00002 0.00000 0.00221 0.00020 2.76696 D39 0.73090 -0.00003 0.00000 0.00206 0.00019 0.73109 D40 -0.94750 0.00001 0.00000 -0.00019 -0.00002 -0.94752 D41 2.22212 0.00001 0.00000 -0.00085 -0.00008 2.22205 D42 -3.02241 0.00001 0.00000 0.00037 0.00003 -3.02238 D43 0.14722 0.00001 0.00000 -0.00030 -0.00003 0.14719 D44 1.22798 0.00000 0.00000 0.00007 0.00001 1.22798 D45 -1.88558 0.00000 0.00000 -0.00060 -0.00005 -1.88564 D46 -1.32711 -0.00002 0.00000 -0.00165 -0.00025 -1.32736 D47 0.94979 0.00003 0.00000 0.00178 0.00016 0.94995 D48 -0.88617 -0.00003 0.00000 0.00140 0.00013 -0.88604 D49 2.78968 0.00002 0.00000 -0.00129 -0.00022 2.78946 D50 -1.21660 0.00007 0.00000 0.00215 0.00019 -1.21641 D51 -3.05256 0.00001 0.00000 0.00177 0.00016 -3.05240 D52 0.73169 -0.00002 0.00000 -0.00183 -0.00027 0.73143 D53 3.00859 0.00003 0.00000 0.00160 0.00014 3.00873 D54 1.17263 -0.00002 0.00000 0.00122 0.00011 1.17275 D55 0.03577 0.00003 0.00000 -0.00057 -0.00005 0.03572 D56 -3.13609 0.00003 0.00000 0.00015 0.00001 -3.13608 D57 -3.11914 0.00002 0.00000 -0.00049 -0.00005 -3.11919 D58 -0.00782 0.00001 0.00000 0.00023 0.00002 -0.00780 D59 -0.39378 0.00006 0.00000 0.00337 0.00030 -0.39347 D60 2.68343 0.00001 0.00000 0.00322 0.00029 2.68372 D61 2.91468 -0.00004 0.00000 0.00270 0.00034 2.91502 D62 0.63778 -0.00009 0.00000 -0.00073 -0.00007 0.63771 D63 2.47374 -0.00004 0.00000 -0.00035 -0.00003 2.47370 D64 -0.15359 0.00002 0.00000 0.00290 0.00036 -0.15322 D65 -2.43048 -0.00003 0.00000 -0.00054 -0.00005 -2.43053 D66 -0.59453 0.00002 0.00000 -0.00016 -0.00001 -0.59454 D67 -0.15812 -0.00003 0.00000 -0.00479 -0.00043 -0.15855 D68 3.02542 -0.00001 0.00000 -0.00397 -0.00036 3.02506 D69 2.77622 0.00004 0.00000 0.00437 0.00039 2.77662 D70 0.54515 -0.00001 0.00000 0.00409 0.00037 0.54552 D71 -1.39267 0.00002 0.00000 0.00520 0.00047 -1.39220 D72 -0.41961 0.00002 0.00000 0.00330 0.00030 -0.41931 D73 -2.65069 -0.00004 0.00000 0.00303 0.00027 -2.65041 D74 1.69468 -0.00001 0.00000 0.00413 0.00037 1.69505 D75 0.28575 -0.00005 0.00000 -0.00311 -0.00028 0.28547 D76 -2.85585 0.00004 0.00000 -0.00309 -0.00028 -2.85613 D77 1.88453 -0.00004 0.00000 -0.00347 -0.00031 1.88422 D78 2.48669 -0.00007 0.00000 -0.00219 -0.00020 2.48650 D79 -0.65491 0.00003 0.00000 -0.00218 -0.00019 -0.65511 D80 -2.19771 -0.00006 0.00000 -0.00255 -0.00023 -2.19794 D81 -1.82827 -0.00006 0.00000 -0.00317 -0.00028 -1.82855 D82 1.31331 0.00004 0.00000 -0.00315 -0.00028 1.31303 D83 -0.22949 -0.00005 0.00000 -0.00352 -0.00032 -0.22981 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.000999 0.001800 YES RMS Displacement 0.000211 0.001200 YES Predicted change in Energy=-3.093447D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5338 -DE/DX = 0.0 ! ! R2 R(1,4) 1.522 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.1183 -DE/DX = 0.0 ! ! R4 R(1,6) 1.1183 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5 -DE/DX = -0.0001 ! ! R6 R(2,12) 1.1188 -DE/DX = 0.0 ! ! R7 R(2,18) 1.5204 -DE/DX = -0.0001 ! ! R8 R(3,4) 1.5335 -DE/DX = -0.0001 ! ! R9 R(3,10) 1.4998 -DE/DX = 0.0001 ! ! R10 R(3,11) 1.1285 -DE/DX = 0.0 ! ! R11 R(3,19) 1.5527 -DE/DX = 0.0 ! ! R12 R(4,7) 1.1215 -DE/DX = 0.0 ! ! R13 R(4,8) 1.1197 -DE/DX = 0.0 ! ! R14 R(9,10) 1.3412 -DE/DX = 0.0 ! ! R15 R(9,13) 1.0926 -DE/DX = 0.0 ! ! R16 R(10,14) 1.0938 -DE/DX = 0.0 ! ! R17 R(15,16) 1.3876 -DE/DX = 0.0 ! ! R18 R(15,19) 1.5191 -DE/DX = 0.0 ! ! R19 R(15,22) 1.2229 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3971 -DE/DX = -0.0001 ! ! R21 R(17,18) 1.4911 -DE/DX = -0.0001 ! ! R22 R(17,23) 1.2184 -DE/DX = 0.0 ! ! R23 R(18,19) 1.7539 -DE/DX = 0.0002 ! ! R24 R(18,20) 1.1228 -DE/DX = 0.0 ! ! R25 R(19,21) 1.1644 -DE/DX = 0.0 ! ! A1 A(2,1,4) 106.4253 -DE/DX = 0.0 ! ! A2 A(2,1,5) 110.0634 -DE/DX = 0.0 ! ! A3 A(2,1,6) 110.4805 -DE/DX = 0.0 ! ! A4 A(4,1,5) 111.1289 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.9488 -DE/DX = 0.0 ! ! A6 A(5,1,6) 107.8164 -DE/DX = 0.0 ! ! A7 A(1,2,9) 107.0888 -DE/DX = 0.0 ! ! A8 A(1,2,12) 112.2451 -DE/DX = 0.0 ! ! A9 A(1,2,18) 104.9435 -DE/DX = 0.0 ! ! A10 A(9,2,12) 112.4755 -DE/DX = 0.0 ! ! A11 A(9,2,18) 109.3573 -DE/DX = 0.0 ! ! A12 A(12,2,18) 110.3982 -DE/DX = 0.0 ! ! A13 A(4,3,10) 111.3567 -DE/DX = -0.0001 ! ! A14 A(4,3,11) 107.8235 -DE/DX = 0.0 ! ! A15 A(4,3,19) 112.2473 -DE/DX = 0.0 ! ! A16 A(10,3,11) 109.0821 -DE/DX = 0.0 ! ! A17 A(10,3,19) 109.3815 -DE/DX = 0.0001 ! ! A18 A(11,3,19) 106.7912 -DE/DX = 0.0 ! ! A19 A(1,4,3) 111.2022 -DE/DX = 0.0001 ! ! A20 A(1,4,7) 110.0354 -DE/DX = -0.0001 ! ! A21 A(3,4,7) 107.1035 -DE/DX = 0.0 ! ! A22 A(3,4,8) 110.5684 -DE/DX = 0.0 ! ! A23 A(7,4,8) 107.3371 -DE/DX = 0.0 ! ! A24 A(2,9,10) 112.6739 -DE/DX = 0.0 ! ! A25 A(2,9,13) 120.3905 -DE/DX = 0.0 ! ! A26 A(10,9,13) 126.9312 -DE/DX = 0.0 ! ! A27 A(3,10,9) 114.5066 -DE/DX = 0.0 ! ! A28 A(3,10,14) 119.32 -DE/DX = 0.0 ! ! A29 A(9,10,14) 126.1513 -DE/DX = 0.0 ! ! A30 A(16,15,19) 116.559 -DE/DX = -0.0001 ! ! A31 A(16,15,22) 115.6597 -DE/DX = 0.0 ! ! A32 A(19,15,22) 127.6603 -DE/DX = 0.0001 ! ! A33 A(15,16,17) 107.8351 -DE/DX = 0.0001 ! ! A34 A(16,17,18) 107.1615 -DE/DX = 0.0 ! ! A35 A(16,17,23) 116.558 -DE/DX = 0.0 ! ! A36 A(18,17,23) 136.2182 -DE/DX = 0.0 ! ! A37 A(2,18,17) 114.0891 -DE/DX = 0.0 ! ! A38 A(2,18,19) 116.819 -DE/DX = 0.0001 ! ! A39 A(2,18,20) 109.0422 -DE/DX = 0.0 ! ! A40 A(17,18,19) 103.2821 -DE/DX = 0.0 ! ! A41 A(17,18,20) 107.6339 -DE/DX = 0.0 ! ! A42 A(19,18,20) 105.262 -DE/DX = 0.0 ! ! A43 A(3,19,15) 179.999 -DE/DX = 0.0001 ! ! A44 A(3,19,18) 92.2463 -DE/DX = -0.0001 ! ! A45 A(3,19,21) 90.9598 -DE/DX = 0.0 ! ! A46 A(15,19,18) 87.7543 -DE/DX = 0.0 ! ! A47 A(15,19,21) 89.0393 -DE/DX = 0.0001 ! ! A48 A(18,19,21) 105.1394 -DE/DX = 0.0001 ! ! A49 L(1,4,8,3,-1) 221.7706 -DE/DX = 0.0001 ! ! A50 L(1,4,8,3,-2) 236.9006 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -66.9337 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 169.1592 -DE/DX = 0.0 ! ! D3 D(4,1,2,18) 49.2312 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 53.5804 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -70.3267 -DE/DX = 0.0 ! ! D6 D(5,1,2,18) 169.7453 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) 172.5355 -DE/DX = 0.0 ! ! D8 D(6,1,2,12) 48.6284 -DE/DX = 0.0 ! ! D9 D(6,1,2,18) -71.2996 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 15.7955 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 134.3004 -DE/DX = 0.0 ! ! D12 D(5,1,4,3) -104.0298 -DE/DX = 0.0 ! ! D13 D(5,1,4,7) 14.4751 -DE/DX = 0.0 ! ! D14 D(6,1,4,3) 136.0242 -DE/DX = 0.0 ! ! D15 D(6,1,4,7) -105.4709 -DE/DX = 0.0 ! ! D16 D(1,2,9,10) 59.468 -DE/DX = 0.0 ! ! D17 D(1,2,9,13) -119.8248 -DE/DX = 0.0 ! ! D18 D(12,2,9,10) -176.7664 -DE/DX = 0.0 ! ! D19 D(12,2,9,13) 3.9409 -DE/DX = 0.0 ! ! D20 D(18,2,9,10) -53.7323 -DE/DX = 0.0 ! ! D21 D(18,2,9,13) 126.975 -DE/DX = 0.0 ! ! D22 D(1,2,18,17) 166.7773 -DE/DX = 0.0 ! ! D23 D(1,2,18,19) -72.6904 -DE/DX = 0.0 ! ! D24 D(1,2,18,20) 46.4223 -DE/DX = 0.0 ! ! D25 D(9,2,18,17) -78.6324 -DE/DX = 0.0 ! ! D26 D(9,2,18,19) 41.8999 -DE/DX = 0.0 ! ! D27 D(9,2,18,20) 161.0126 -DE/DX = 0.0 ! ! D28 D(12,2,18,17) 45.6273 -DE/DX = 0.0 ! ! D29 D(12,2,18,19) 166.1596 -DE/DX = 0.0 ! ! D30 D(12,2,18,20) -74.7277 -DE/DX = 0.0 ! ! D31 D(10,3,4,1) 41.798 -DE/DX = 0.0 ! ! D32 D(10,3,4,7) -78.4566 -DE/DX = 0.0 ! ! D33 D(10,3,4,8) 164.8974 -DE/DX = 0.0 ! ! D34 D(11,3,4,1) 161.4312 -DE/DX = 0.0 ! ! D35 D(11,3,4,7) 41.1765 -DE/DX = 0.0 ! ! D36 D(11,3,4,8) -75.4694 -DE/DX = 0.0 ! ! D37 D(19,3,4,1) -81.2222 -DE/DX = 0.0 ! ! D38 D(19,3,4,7) 158.5232 -DE/DX = 0.0 ! ! D39 D(19,3,4,8) 41.8772 -DE/DX = 0.0 ! ! D40 D(4,3,10,9) -54.2879 -DE/DX = 0.0 ! ! D41 D(4,3,10,14) 127.3184 -DE/DX = 0.0 ! ! D42 D(11,3,10,9) -173.1714 -DE/DX = 0.0 ! ! D43 D(11,3,10,14) 8.4348 -DE/DX = 0.0 ! ! D44 D(19,3,10,9) 70.3578 -DE/DX = 0.0 ! ! D45 D(19,3,10,14) -108.0359 -DE/DX = 0.0 ! ! D46 D(4,3,19,15) -76.0377 -DE/DX = 0.0 ! ! D47 D(4,3,19,18) 54.4189 -DE/DX = 0.0 ! ! D48 D(4,3,19,21) -50.7736 -DE/DX = 0.0 ! ! D49 D(10,3,19,15) 159.8371 -DE/DX = 0.0 ! ! D50 D(10,3,19,18) -69.7063 -DE/DX = 0.0001 ! ! D51 D(10,3,19,21) -174.8988 -DE/DX = 0.0 ! ! D52 D(11,3,19,15) 41.9229 -DE/DX = 0.0 ! ! D53 D(11,3,19,18) 172.3795 -DE/DX = 0.0 ! ! D54 D(11,3,19,21) 67.187 -DE/DX = 0.0 ! ! D55 D(2,9,10,3) 2.0496 -DE/DX = 0.0 ! ! D56 D(2,9,10,14) -179.6849 -DE/DX = 0.0 ! ! D57 D(13,9,10,3) -178.7137 -DE/DX = 0.0 ! ! D58 D(13,9,10,14) -0.4482 -DE/DX = 0.0 ! ! D59 D(19,15,16,17) -22.5617 -DE/DX = 0.0001 ! ! D60 D(22,15,16,17) 153.7491 -DE/DX = 0.0 ! ! D61 D(16,15,19,3) 166.9987 -DE/DX = 0.0 ! ! D62 D(16,15,19,18) 36.5421 -DE/DX = -0.0001 ! ! D63 D(16,15,19,21) 141.7346 -DE/DX = 0.0 ! ! D64 D(22,15,19,3) -8.7998 -DE/DX = 0.0 ! ! D65 D(22,15,19,18) -139.2564 -DE/DX = 0.0 ! ! D66 D(22,15,19,21) -34.0639 -DE/DX = 0.0 ! ! D67 D(15,16,17,18) -9.0596 -DE/DX = 0.0 ! ! D68 D(15,16,17,23) 173.344 -DE/DX = 0.0 ! ! D69 D(16,17,18,2) 159.066 -DE/DX = 0.0 ! ! D70 D(16,17,18,19) 31.2347 -DE/DX = 0.0 ! ! D71 D(16,17,18,20) -79.7942 -DE/DX = 0.0 ! ! D72 D(23,17,18,2) -24.0419 -DE/DX = 0.0 ! ! D73 D(23,17,18,19) -151.8731 -DE/DX = 0.0 ! ! D74 D(23,17,18,20) 97.0979 -DE/DX = 0.0 ! ! D75 D(2,18,19,3) 16.3724 -DE/DX = -0.0001 ! ! D76 D(2,18,19,15) -163.6284 -DE/DX = 0.0 ! ! D77 D(2,18,19,21) 107.9757 -DE/DX = 0.0 ! ! D78 D(17,18,19,3) 142.477 -DE/DX = -0.0001 ! ! D79 D(17,18,19,15) -37.5237 -DE/DX = 0.0 ! ! D80 D(17,18,19,21) -125.9197 -DE/DX = -0.0001 ! ! D81 D(20,18,19,3) -104.752 -DE/DX = -0.0001 ! ! D82 D(20,18,19,15) 75.2472 -DE/DX = 0.0 ! ! 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I AM NOT INTERESTED IN THIS OR THAT PHENOMENON, IN THE SPECTRUM OF THIS OR THAT ELEMENT. I WANT TO KNOW HIS THOUGHTS, THE REST ARE DETAILS. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 18 16:07:01 2014.