Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7468. 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 21-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\ENDO product\ENDO product B3LYP optimisation ex 2 jjr115.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity gfprint integral=grid=ultr afine pop=full ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------------------------------- ENDO product B3LYP optimisation ex 2 jjr115 ------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.60157 0.67044 1.46998 C -0.72406 1.30237 0.09913 C -0.72398 -1.30246 0.09873 C -0.601 -0.67093 1.46973 C 0.4279 0.77948 -0.8023 H 0.4049 1.23407 -1.81045 C 0.42802 -0.77932 -0.80247 H 0.40532 -1.23365 -1.81077 H -0.70707 -2.40857 0.14421 H -0.70711 2.40847 0.14493 C -2.04011 -0.77324 -0.53703 H -2.15583 -1.16511 -1.56126 H -2.90177 -1.15604 0.03814 C -2.04024 0.77337 -0.5367 H -2.15633 1.16577 -1.56065 H -2.90175 1.15575 0.039 O 1.72298 1.15206 -0.28352 O 1.72298 -1.1519 -0.28336 C 2.3257 0.00007 0.33574 H -0.52396 -1.30984 2.33476 H -0.5235 1.30908 2.33511 H 3.38879 0.00003 0.06046 H 2.10666 0.00013 1.41271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5145 estimate D2E/DX2 ! ! R2 R(1,4) 1.3414 estimate D2E/DX2 ! ! R3 R(1,21) 1.0782 estimate D2E/DX2 ! ! R4 R(2,5) 1.5534 estimate D2E/DX2 ! ! R5 R(2,10) 1.1072 estimate D2E/DX2 ! ! R6 R(2,14) 1.5545 estimate D2E/DX2 ! ! R7 R(3,4) 1.5145 estimate D2E/DX2 ! ! R8 R(3,7) 1.5534 estimate D2E/DX2 ! ! R9 R(3,9) 1.1072 estimate D2E/DX2 ! ! R10 R(3,11) 1.5545 estimate D2E/DX2 ! ! R11 R(4,20) 1.0782 estimate D2E/DX2 ! ! R12 R(5,6) 1.1061 estimate D2E/DX2 ! ! R13 R(5,7) 1.5588 estimate D2E/DX2 ! ! R14 R(5,17) 1.444 estimate D2E/DX2 ! ! R15 R(7,8) 1.1062 estimate D2E/DX2 ! ! R16 R(7,18) 1.444 estimate D2E/DX2 ! ! R17 R(11,12) 1.1027 estimate D2E/DX2 ! ! R18 R(11,13) 1.1045 estimate D2E/DX2 ! ! R19 R(11,14) 1.5466 estimate D2E/DX2 ! ! R20 R(14,15) 1.1027 estimate D2E/DX2 ! ! R21 R(14,16) 1.1045 estimate D2E/DX2 ! ! R22 R(17,19) 1.4401 estimate D2E/DX2 ! ! R23 R(18,19) 1.44 estimate D2E/DX2 ! ! R24 R(19,22) 1.0982 estimate D2E/DX2 ! ! R25 R(19,23) 1.099 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.6537 estimate D2E/DX2 ! ! A2 A(2,1,21) 119.0138 estimate D2E/DX2 ! ! A3 A(4,1,21) 126.3324 estimate D2E/DX2 ! ! A4 A(1,2,5) 108.9556 estimate D2E/DX2 ! ! A5 A(1,2,10) 112.221 estimate D2E/DX2 ! ! A6 A(1,2,14) 107.261 estimate D2E/DX2 ! ! A7 A(5,2,10) 110.4225 estimate D2E/DX2 ! ! A8 A(5,2,14) 106.0206 estimate D2E/DX2 ! ! A9 A(10,2,14) 111.7066 estimate D2E/DX2 ! ! A10 A(4,3,7) 108.9383 estimate D2E/DX2 ! ! A11 A(4,3,9) 112.2206 estimate D2E/DX2 ! ! A12 A(4,3,11) 107.2793 estimate D2E/DX2 ! ! A13 A(7,3,9) 110.4233 estimate D2E/DX2 ! ! A14 A(7,3,11) 106.0193 estimate D2E/DX2 ! ! A15 A(9,3,11) 111.7064 estimate D2E/DX2 ! ! A16 A(1,4,3) 114.6537 estimate D2E/DX2 ! ! A17 A(1,4,20) 126.3332 estimate D2E/DX2 ! ! A18 A(3,4,20) 119.0131 estimate D2E/DX2 ! ! A19 A(2,5,6) 112.033 estimate D2E/DX2 ! ! A20 A(2,5,7) 109.6782 estimate D2E/DX2 ! ! A21 A(2,5,17) 111.7014 estimate D2E/DX2 ! ! A22 A(6,5,7) 114.2587 estimate D2E/DX2 ! ! A23 A(6,5,17) 103.8894 estimate D2E/DX2 ! ! A24 A(7,5,17) 104.9504 estimate D2E/DX2 ! ! A25 A(3,7,5) 109.6731 estimate D2E/DX2 ! ! A26 A(3,7,8) 112.0426 estimate D2E/DX2 ! ! A27 A(3,7,18) 111.6911 estimate D2E/DX2 ! ! A28 A(5,7,8) 114.2569 estimate D2E/DX2 ! ! A29 A(5,7,18) 104.9538 estimate D2E/DX2 ! ! A30 A(8,7,18) 103.893 estimate D2E/DX2 ! ! A31 A(3,11,12) 110.3491 estimate D2E/DX2 ! ! A32 A(3,11,13) 109.2414 estimate D2E/DX2 ! ! A33 A(3,11,14) 109.9029 estimate D2E/DX2 ! ! A34 A(12,11,13) 106.1808 estimate D2E/DX2 ! ! A35 A(12,11,14) 110.8276 estimate D2E/DX2 ! ! A36 A(13,11,14) 110.2683 estimate D2E/DX2 ! ! A37 A(2,14,11) 109.8965 estimate D2E/DX2 ! ! A38 A(2,14,15) 110.3565 estimate D2E/DX2 ! ! A39 A(2,14,16) 109.2335 estimate D2E/DX2 ! ! A40 A(11,14,15) 110.8341 estimate D2E/DX2 ! ! A41 A(11,14,16) 110.2669 estimate D2E/DX2 ! ! A42 A(15,14,16) 106.1827 estimate D2E/DX2 ! ! A43 A(5,17,19) 108.8723 estimate D2E/DX2 ! ! A44 A(7,18,19) 108.8748 estimate D2E/DX2 ! ! A45 A(17,19,18) 106.2531 estimate D2E/DX2 ! ! A46 A(17,19,22) 107.3017 estimate D2E/DX2 ! ! A47 A(17,19,23) 109.7513 estimate D2E/DX2 ! ! A48 A(18,19,22) 107.301 estimate D2E/DX2 ! ! A49 A(18,19,23) 109.7506 estimate D2E/DX2 ! ! A50 A(22,19,23) 116.0135 estimate D2E/DX2 ! ! D1 D(4,1,2,5) -56.651 estimate D2E/DX2 ! ! D2 D(4,1,2,10) -179.257 estimate D2E/DX2 ! ! D3 D(4,1,2,14) 57.6977 estimate D2E/DX2 ! ! D4 D(21,1,2,5) 123.2754 estimate D2E/DX2 ! ! D5 D(21,1,2,10) 0.6694 estimate D2E/DX2 ! ! D6 D(21,1,2,14) -122.3759 estimate D2E/DX2 ! ! D7 D(2,1,4,3) -0.0423 estimate D2E/DX2 ! ! D8 D(2,1,4,20) -179.9767 estimate D2E/DX2 ! ! D9 D(21,1,4,3) -179.9624 estimate D2E/DX2 ! ! D10 D(21,1,4,20) 0.1032 estimate D2E/DX2 ! ! D11 D(1,2,5,6) -178.2634 estimate D2E/DX2 ! ! D12 D(1,2,5,7) 53.7522 estimate D2E/DX2 ! ! D13 D(1,2,5,17) -62.1738 estimate D2E/DX2 ! ! D14 D(10,2,5,6) -54.5824 estimate D2E/DX2 ! ! D15 D(10,2,5,7) 177.4332 estimate D2E/DX2 ! ! D16 D(10,2,5,17) 61.5072 estimate D2E/DX2 ! ! D17 D(14,2,5,6) 66.5837 estimate D2E/DX2 ! ! D18 D(14,2,5,7) -61.4008 estimate D2E/DX2 ! ! D19 D(14,2,5,17) -177.3267 estimate D2E/DX2 ! ! D20 D(1,2,14,11) -54.765 estimate D2E/DX2 ! ! D21 D(1,2,14,15) -177.2938 estimate D2E/DX2 ! ! D22 D(1,2,14,16) 66.3283 estimate D2E/DX2 ! ! D23 D(5,2,14,11) 61.538 estimate D2E/DX2 ! ! D24 D(5,2,14,15) -60.9908 estimate D2E/DX2 ! ! D25 D(5,2,14,16) -177.3687 estimate D2E/DX2 ! ! D26 D(10,2,14,11) -178.1273 estimate D2E/DX2 ! ! D27 D(10,2,14,15) 59.344 estimate D2E/DX2 ! ! D28 D(10,2,14,16) -57.034 estimate D2E/DX2 ! ! D29 D(7,3,4,1) 56.7181 estimate D2E/DX2 ! ! D30 D(7,3,4,20) -123.3424 estimate D2E/DX2 ! ! D31 D(9,3,4,1) 179.3127 estimate D2E/DX2 ! ! D32 D(9,3,4,20) -0.7478 estimate D2E/DX2 ! ! D33 D(11,3,4,1) -57.6299 estimate D2E/DX2 ! ! D34 D(11,3,4,20) 122.3096 estimate D2E/DX2 ! ! D35 D(4,3,7,5) -53.7738 estimate D2E/DX2 ! ! D36 D(4,3,7,8) 178.2408 estimate D2E/DX2 ! ! D37 D(4,3,7,18) 62.1472 estimate D2E/DX2 ! ! D38 D(9,3,7,5) -177.4432 estimate D2E/DX2 ! ! D39 D(9,3,7,8) 54.5714 estimate D2E/DX2 ! ! D40 D(9,3,7,18) -61.5223 estimate D2E/DX2 ! ! D41 D(11,3,7,5) 61.3914 estimate D2E/DX2 ! ! D42 D(11,3,7,8) -66.594 estimate D2E/DX2 ! ! D43 D(11,3,7,18) 177.3123 estimate D2E/DX2 ! ! D44 D(4,3,11,12) 177.2604 estimate D2E/DX2 ! ! D45 D(4,3,11,13) -66.3636 estimate D2E/DX2 ! ! D46 D(4,3,11,14) 54.7404 estimate D2E/DX2 ! ! D47 D(7,3,11,12) 60.9693 estimate D2E/DX2 ! ! D48 D(7,3,11,13) 177.3453 estimate D2E/DX2 ! ! D49 D(7,3,11,14) -61.5507 estimate D2E/DX2 ! ! D50 D(9,3,11,12) -59.3654 estimate D2E/DX2 ! ! D51 D(9,3,11,13) 57.0106 estimate D2E/DX2 ! ! D52 D(9,3,11,14) 178.1146 estimate D2E/DX2 ! ! D53 D(2,5,7,3) 0.0061 estimate D2E/DX2 ! ! D54 D(2,5,7,8) 126.7515 estimate D2E/DX2 ! ! D55 D(2,5,7,18) -120.1106 estimate D2E/DX2 ! ! D56 D(6,5,7,3) -126.732 estimate D2E/DX2 ! ! D57 D(6,5,7,8) 0.0134 estimate D2E/DX2 ! ! D58 D(6,5,7,18) 113.1513 estimate D2E/DX2 ! ! D59 D(17,5,7,3) 120.1356 estimate D2E/DX2 ! ! D60 D(17,5,7,8) -113.119 estimate D2E/DX2 ! ! D61 D(17,5,7,18) 0.0189 estimate D2E/DX2 ! ! D62 D(2,5,17,19) 103.853 estimate D2E/DX2 ! ! D63 D(6,5,17,19) -135.1943 estimate D2E/DX2 ! ! D64 D(7,5,17,19) -14.9233 estimate D2E/DX2 ! ! D65 D(3,7,18,19) -103.8738 estimate D2E/DX2 ! ! D66 D(5,7,18,19) 14.8931 estimate D2E/DX2 ! ! D67 D(8,7,18,19) 135.1652 estimate D2E/DX2 ! ! D68 D(3,11,14,2) 0.0083 estimate D2E/DX2 ! ! D69 D(3,11,14,15) 122.2542 estimate D2E/DX2 ! ! D70 D(3,11,14,16) -120.4621 estimate D2E/DX2 ! ! D71 D(12,11,14,2) -122.2282 estimate D2E/DX2 ! ! D72 D(12,11,14,15) 0.0177 estimate D2E/DX2 ! ! D73 D(12,11,14,16) 117.3014 estimate D2E/DX2 ! ! D74 D(13,11,14,2) 120.4936 estimate D2E/DX2 ! ! D75 D(13,11,14,15) -117.2605 estimate D2E/DX2 ! ! D76 D(13,11,14,16) 0.0232 estimate D2E/DX2 ! ! D77 D(5,17,19,18) 24.4776 estimate D2E/DX2 ! ! D78 D(5,17,19,22) 139.0136 estimate D2E/DX2 ! ! D79 D(5,17,19,23) -94.1214 estimate D2E/DX2 ! ! D80 D(7,18,19,17) -24.4645 estimate D2E/DX2 ! ! D81 D(7,18,19,22) -139.001 estimate D2E/DX2 ! ! D82 D(7,18,19,23) 94.135 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.601566 0.670435 1.469983 2 6 0 -0.724059 1.302371 0.099129 3 6 0 -0.723981 -1.302460 0.098733 4 6 0 -0.601004 -0.670933 1.469733 5 6 0 0.427896 0.779484 -0.802296 6 1 0 0.404896 1.234065 -1.810453 7 6 0 0.428018 -0.779321 -0.802474 8 1 0 0.405324 -1.233650 -1.810768 9 1 0 -0.707066 -2.408567 0.144208 10 1 0 -0.707113 2.408473 0.144930 11 6 0 -2.040107 -0.773241 -0.537034 12 1 0 -2.155825 -1.165107 -1.561255 13 1 0 -2.901769 -1.156040 0.038141 14 6 0 -2.040239 0.773368 -0.536700 15 1 0 -2.156333 1.165767 -1.560654 16 1 0 -2.901745 1.155748 0.038996 17 8 0 1.722979 1.152056 -0.283523 18 8 0 1.722982 -1.151897 -0.283361 19 6 0 2.325700 0.000071 0.335740 20 1 0 -0.523960 -1.309844 2.334756 21 1 0 -0.523498 1.309077 2.335113 22 1 0 3.388793 0.000033 0.060463 23 1 0 2.106663 0.000125 1.412705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514460 0.000000 3 C 2.405749 2.604831 0.000000 4 C 1.341368 2.405749 1.514461 0.000000 5 C 2.496985 1.553376 2.544241 2.885214 0.000000 6 H 3.477342 2.219394 3.369468 3.924344 1.106143 7 C 2.885463 2.544329 1.553367 2.496710 1.558805 8 H 3.924627 3.369661 2.219518 3.477216 2.251718 9 H 3.353962 3.711251 1.107171 2.188067 3.513926 10 H 2.188077 1.107180 3.711259 3.353968 2.199793 11 C 2.860370 2.538671 1.554497 2.471558 2.927859 12 H 3.869540 3.300799 2.196498 3.442174 3.321606 13 H 3.267586 3.284802 2.183545 2.752872 3.941986 14 C 2.471265 1.554494 2.538774 2.860625 2.482392 15 H 3.442007 2.196577 3.301112 3.869853 2.720765 16 H 2.752104 2.183445 3.284663 3.267596 3.454831 17 O 2.951314 2.481333 3.486887 3.434835 1.444014 18 O 3.434914 3.486795 2.481188 2.950521 2.382598 19 C 3.210106 3.324605 3.324652 3.209639 2.346118 20 H 2.162258 3.444087 2.244964 1.078150 3.887469 21 H 1.078150 2.244971 3.444084 2.162251 3.320987 22 H 4.284758 4.314294 4.314263 4.284241 3.181007 23 H 2.790538 3.381466 3.381685 2.790167 2.886501 6 7 8 9 10 6 H 0.000000 7 C 2.251728 0.000000 8 H 2.467715 1.106159 0.000000 9 H 4.280879 2.199787 2.537671 0.000000 10 H 2.537582 3.513990 4.281043 4.817040 0.000000 11 C 3.410119 2.482365 2.795444 2.217066 3.516426 12 H 3.517871 2.720446 2.574187 2.560019 4.216670 13 H 4.479278 3.454856 3.789637 2.529189 4.187323 14 C 2.795241 2.928100 3.410594 3.516489 2.217073 15 H 2.574288 3.322209 3.518785 4.216965 2.559995 16 H 3.789521 3.942066 4.479682 4.187126 2.529220 17 O 2.018807 2.382530 3.124146 4.331987 2.769026 18 O 3.124448 1.444030 2.018880 2.768965 4.331862 19 C 3.133428 2.346099 3.133274 3.877614 3.877469 20 H 4.951465 3.321134 4.249087 2.457483 4.319116 21 H 4.248913 3.887318 4.951414 4.319102 2.457496 22 H 3.731863 3.180918 3.731564 4.752308 4.752280 23 H 3.848034 2.886590 3.848056 3.915093 3.914681 11 12 13 14 15 11 C 0.000000 12 H 1.102714 0.000000 13 H 1.104456 1.764818 0.000000 14 C 1.546609 2.195623 2.189815 0.000000 15 H 2.195691 2.330874 2.915923 1.102695 0.000000 16 H 2.189801 2.916088 2.311788 1.104460 1.764828 17 O 4.234602 4.695419 5.178713 3.790688 4.084154 18 O 3.790590 4.083911 4.635914 4.234697 4.695969 19 C 4.518851 5.004028 5.362051 4.518912 5.004376 20 H 3.291477 4.226445 3.309391 3.857996 4.895662 21 H 3.858158 4.895688 4.124204 3.291625 4.226546 22 H 5.516150 5.893243 6.395950 5.516252 5.893673 23 H 4.647072 5.326444 5.320764 4.647029 5.326605 16 17 18 19 20 16 H 0.000000 17 O 4.635958 0.000000 18 O 5.178536 2.303953 0.000000 19 C 5.361887 1.440079 1.439995 0.000000 20 H 4.123532 4.238522 3.453727 3.719207 0.000000 21 H 3.309339 3.453776 4.237862 3.718725 2.618921 22 H 6.395859 2.054366 2.054284 1.098155 4.711457 23 H 5.320403 2.085988 2.085906 1.099014 3.079996 21 22 23 21 H 0.000000 22 H 4.711014 0.000000 23 H 3.079276 1.863442 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.601566 -0.670435 1.469983 2 6 0 0.724059 -1.302371 0.099129 3 6 0 0.723981 1.302460 0.098733 4 6 0 0.601004 0.670933 1.469733 5 6 0 -0.427896 -0.779484 -0.802296 6 1 0 -0.404896 -1.234065 -1.810453 7 6 0 -0.428018 0.779321 -0.802474 8 1 0 -0.405324 1.233650 -1.810768 9 1 0 0.707066 2.408567 0.144208 10 1 0 0.707113 -2.408473 0.144930 11 6 0 2.040107 0.773241 -0.537034 12 1 0 2.155825 1.165107 -1.561255 13 1 0 2.901769 1.156040 0.038141 14 6 0 2.040239 -0.773368 -0.536700 15 1 0 2.156333 -1.165767 -1.560654 16 1 0 2.901745 -1.155748 0.038996 17 8 0 -1.722979 -1.152056 -0.283523 18 8 0 -1.722982 1.151897 -0.283361 19 6 0 -2.325700 -0.000071 0.335740 20 1 0 0.523960 1.309844 2.334756 21 1 0 0.523498 -1.309077 2.335113 22 1 0 -3.388793 -0.000034 0.060463 23 1 0 -2.106663 -0.000125 1.412705 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0267882 1.1687875 1.0614469 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.136795271655 -1.266938442162 2.777865428270 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.136795271655 -1.266938442162 2.777865428270 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.136795271655 -1.266938442162 2.777865428270 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.136795271655 -1.266938442162 2.777865428270 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.368273694360 -2.461124377001 0.187326800099 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.368273694360 -2.461124377001 0.187326800099 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.368273694360 -2.461124377001 0.187326800099 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.368273694360 -2.461124377001 0.187326800099 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.368125473348 2.461292835425 0.186578468551 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.368125473348 2.461292835425 0.186578468551 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.368125473348 2.461292835425 0.186578468551 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.368125473348 2.461292835425 0.186578468551 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.135732822084 1.267879721077 2.777392996737 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.135732822084 1.267879721077 2.777392996737 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.135732822084 1.267879721077 2.777392996737 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.135732822084 1.267879721077 2.777392996737 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -0.808605938129 -1.473011512239 -1.516119579237 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -0.808605938129 -1.473011512239 -1.516119579237 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -0.808605938129 -1.473011512239 -1.516119579237 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -0.808605938129 -1.473011512239 -1.516119579237 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 -0.765142093557 -2.332045100191 -3.421260208189 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 22 S 1 bf 77 - 77 -0.765142093557 -2.332045100191 -3.421260208189 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 23 S 6 bf 78 - 78 -0.808836976849 1.472703032295 -1.516455950489 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 24 SP 3 bf 79 - 82 -0.808836976849 1.472703032295 -1.516455950489 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 25 SP 1 bf 83 - 86 -0.808836976849 1.472703032295 -1.516455950489 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 26 D 1 bf 87 - 92 -0.808836976849 1.472703032295 -1.516455950489 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -0.765951675426 2.331260423687 -3.421855471920 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -0.765951675426 2.331260423687 -3.421855471920 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 1.336160406601 4.551532133752 0.272513764444 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 1.336160406601 4.551532133752 0.272513764444 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 1.336250744520 -4.551354237388 0.273878146712 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 1.336250744520 -4.551354237388 0.273878146712 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 3.855243336799 1.461214276621 -1.014847045775 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 3.855243336799 1.461214276621 -1.014847045775 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 3.855243336799 1.461214276621 -1.014847045775 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 3.855243336799 1.461214276621 -1.014847045775 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 37 S 3 bf 114 - 114 4.073918541728 2.201733733943 -2.950344235326 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 38 S 1 bf 115 - 115 4.073918541728 2.201733733943 -2.950344235326 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 5.483548415059 2.184599822599 0.072076182707 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 5.483548415059 2.184599822599 0.072076182707 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 3.855493268929 -1.461453167994 -1.014215877247 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 42 SP 3 bf 119 - 122 3.855493268929 -1.461453167994 -1.014215877247 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 43 SP 1 bf 123 - 126 3.855493268929 -1.461453167994 -1.014215877247 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 3.855493268929 -1.461453167994 -1.014215877247 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 4.074879258485 -2.202979776160 -2.949208509920 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 4.074879258485 -2.202979776160 -2.949208509920 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 5.483503791489 -2.184046374700 0.073691898551 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 5.483503791489 -2.184046374700 0.073691898551 0.1612777588D+00 0.1000000000D+01 Atom O17 Shell 49 S 6 bf 137 - 137 -3.255958009860 -2.177070965892 -0.535780684101 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O17 Shell 50 SP 3 bf 138 - 141 -3.255958009860 -2.177070965892 -0.535780684101 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O17 Shell 51 SP 1 bf 142 - 145 -3.255958009860 -2.177070965892 -0.535780684101 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O17 Shell 52 D 1 bf 146 - 151 -3.255958009860 -2.177070965892 -0.535780684101 0.8000000000D+00 0.1000000000D+01 Atom O18 Shell 53 S 6 bf 152 - 152 -3.255964406421 2.176769227147 -0.535474548468 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O18 Shell 54 SP 3 bf 153 - 156 -3.255964406421 2.176769227147 -0.535474548468 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O18 Shell 55 SP 1 bf 157 - 160 -3.255964406421 2.176769227147 -0.535474548468 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O18 Shell 56 D 1 bf 161 - 166 -3.255964406421 2.176769227147 -0.535474548468 0.8000000000D+00 0.1000000000D+01 Atom C19 Shell 57 S 6 bf 167 - 167 -4.394935998093 -0.000134996986 0.634456790128 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C19 Shell 58 SP 3 bf 168 - 171 -4.394935998093 -0.000134996986 0.634456790128 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C19 Shell 59 SP 1 bf 172 - 175 -4.394935998093 -0.000134996986 0.634456790128 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 60 D 1 bf 176 - 181 -4.394935998093 -0.000134996986 0.634456790128 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 0.990140560191 2.475246510041 4.412049565384 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 0.990140560191 2.475246510041 4.412049565384 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 0.989268333539 -2.473796943767 4.412724197614 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 0.989268333539 -2.473796943767 4.412724197614 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.403890621893 -0.000063523022 0.114258649445 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -6.403890621893 -0.000063523022 0.114258649445 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -3.981016055107 -0.000236973044 2.669625694831 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -3.981016055107 -0.000236973044 2.669625694831 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.3677098518 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.89D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580888663 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0096 ********************************************************************** 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) (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) (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) (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) (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) (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 -- -19.14338 -19.14338 -10.27062 -10.23984 -10.23966 Alpha occ. eigenvalues -- -10.19465 -10.19462 -10.18920 -10.18901 -10.18419 Alpha occ. eigenvalues -- -10.18335 -1.06222 -0.97497 -0.86202 -0.74929 Alpha occ. eigenvalues -- -0.74900 -0.74083 -0.63569 -0.60867 -0.59303 Alpha occ. eigenvalues -- -0.59196 -0.52569 -0.49654 -0.49609 -0.47688 Alpha occ. eigenvalues -- -0.46112 -0.43031 -0.42450 -0.41246 -0.39979 Alpha occ. eigenvalues -- -0.38819 -0.38001 -0.37523 -0.34911 -0.34170 Alpha occ. eigenvalues -- -0.31700 -0.30649 -0.30440 -0.26337 -0.25402 Alpha occ. eigenvalues -- -0.23231 Alpha virt. eigenvalues -- 0.01465 0.07641 0.09036 0.11845 0.12085 Alpha virt. eigenvalues -- 0.13806 0.13864 0.14087 0.15925 0.16033 Alpha virt. eigenvalues -- 0.16431 0.18108 0.18348 0.19328 0.20295 Alpha virt. eigenvalues -- 0.20973 0.22028 0.22511 0.23270 0.23913 Alpha virt. eigenvalues -- 0.25360 0.28700 0.30581 0.34315 0.40797 Alpha virt. eigenvalues -- 0.41236 0.48277 0.50690 0.52660 0.53345 Alpha virt. eigenvalues -- 0.53513 0.56049 0.56512 0.58063 0.59858 Alpha virt. eigenvalues -- 0.60460 0.61546 0.63632 0.64227 0.65558 Alpha virt. eigenvalues -- 0.68558 0.68664 0.70675 0.73104 0.74873 Alpha virt. eigenvalues -- 0.79247 0.80407 0.81913 0.82139 0.84075 Alpha virt. eigenvalues -- 0.84226 0.85031 0.85277 0.85970 0.86768 Alpha virt. eigenvalues -- 0.88536 0.89102 0.90077 0.91518 0.93341 Alpha virt. eigenvalues -- 0.94732 0.95285 0.97226 0.98332 1.01660 Alpha virt. eigenvalues -- 1.06274 1.10881 1.11574 1.14431 1.17300 Alpha virt. eigenvalues -- 1.19066 1.21363 1.26269 1.28300 1.30344 Alpha virt. eigenvalues -- 1.39415 1.39423 1.47794 1.48994 1.50917 Alpha virt. eigenvalues -- 1.58526 1.62196 1.64346 1.68464 1.70455 Alpha virt. eigenvalues -- 1.70811 1.71064 1.74890 1.75296 1.76019 Alpha virt. eigenvalues -- 1.80411 1.82717 1.83030 1.86336 1.86745 Alpha virt. eigenvalues -- 1.92164 1.95427 1.96237 1.96567 1.98459 Alpha virt. eigenvalues -- 2.02632 2.03328 2.05946 2.06111 2.10109 Alpha virt. eigenvalues -- 2.10341 2.13511 2.20940 2.21985 2.22717 Alpha virt. eigenvalues -- 2.24044 2.27070 2.29003 2.30046 2.36048 Alpha virt. eigenvalues -- 2.39370 2.40469 2.43588 2.43881 2.46787 Alpha virt. eigenvalues -- 2.47789 2.54225 2.59406 2.61411 2.65741 Alpha virt. eigenvalues -- 2.66298 2.69361 2.69574 2.70075 2.74806 Alpha virt. eigenvalues -- 2.77557 2.84213 2.86880 2.89202 2.92716 Alpha virt. eigenvalues -- 2.97410 3.13465 4.00044 4.17374 4.18034 Alpha virt. eigenvalues -- 4.26862 4.30011 4.42938 4.43193 4.56426 Alpha virt. eigenvalues -- 4.56624 4.71896 4.98224 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14338 -19.14338 -10.27062 -10.23984 -10.23966 1 1 C 1S 0.00001 -0.00001 -0.00006 -0.00012 0.00021 2 2S 0.00001 -0.00006 -0.00013 -0.00027 0.00057 3 2PX -0.00004 -0.00002 0.00006 0.00001 0.00004 4 2PY -0.00001 -0.00004 -0.00004 -0.00007 -0.00006 5 2PZ -0.00002 0.00000 0.00002 0.00016 -0.00024 6 3S -0.00016 0.00024 0.00100 -0.00005 -0.00293 7 3PX 0.00003 -0.00003 -0.00004 0.00002 0.00005 8 3PY -0.00006 0.00007 -0.00011 0.00043 -0.00225 9 3PZ 0.00003 -0.00019 -0.00052 -0.00038 0.00102 10 4XX 0.00004 -0.00001 -0.00011 -0.00009 0.00016 11 4YY 0.00004 0.00000 -0.00005 -0.00009 0.00020 12 4ZZ 0.00003 0.00000 -0.00002 -0.00008 0.00015 13 4XY 0.00002 0.00000 0.00001 -0.00007 0.00009 14 4XZ 0.00001 0.00002 -0.00001 0.00008 -0.00011 15 4YZ 0.00000 0.00001 0.00003 0.00003 0.00008 16 2 C 1S 0.00001 0.00001 0.00005 0.00134 -0.00132 17 2S 0.00006 0.00007 0.00020 -0.00024 0.00047 18 2PX -0.00005 -0.00005 0.00003 0.00007 0.00021 19 2PY 0.00002 0.00001 0.00003 -0.00004 0.00002 20 2PZ 0.00002 0.00001 0.00000 -0.00001 0.00030 21 3S 0.00013 -0.00004 -0.00135 0.00344 -0.00606 22 3PX 0.00023 0.00032 0.00021 -0.00181 0.00276 23 3PY -0.00003 -0.00016 -0.00074 0.00049 -0.00162 24 3PZ -0.00009 -0.00024 -0.00046 -0.00055 0.00019 25 4XX 0.00002 -0.00001 0.00001 -0.00021 0.00012 26 4YY 0.00003 0.00001 0.00002 -0.00012 0.00021 27 4ZZ 0.00002 0.00002 0.00004 -0.00025 0.00026 28 4XY 0.00002 0.00003 0.00003 -0.00002 0.00008 29 4XZ -0.00002 0.00000 0.00003 -0.00006 0.00006 30 4YZ 0.00000 -0.00001 -0.00003 0.00003 -0.00002 31 3 C 1S -0.00001 0.00001 0.00005 0.00134 0.00132 32 2S -0.00006 0.00007 0.00020 -0.00023 -0.00047 33 2PX 0.00005 -0.00005 0.00003 0.00007 -0.00021 34 2PY 0.00002 -0.00001 -0.00003 0.00004 0.00002 35 2PZ -0.00002 0.00001 0.00000 -0.00001 -0.00030 36 3S -0.00014 -0.00003 -0.00135 0.00342 0.00607 37 3PX -0.00021 0.00034 0.00021 -0.00181 -0.00276 38 3PY -0.00002 0.00016 0.00075 -0.00048 -0.00162 39 3PZ 0.00007 -0.00025 -0.00046 -0.00055 -0.00019 40 4XX -0.00002 -0.00001 0.00001 -0.00021 -0.00012 41 4YY -0.00003 0.00001 0.00002 -0.00012 -0.00021 42 4ZZ -0.00001 0.00002 0.00004 -0.00025 -0.00026 43 4XY 0.00002 -0.00003 -0.00003 0.00002 0.00008 44 4XZ 0.00002 0.00000 0.00003 -0.00006 -0.00006 45 4YZ 0.00000 0.00001 0.00003 -0.00003 -0.00002 46 4 C 1S -0.00001 -0.00001 -0.00006 -0.00012 -0.00021 47 2S -0.00002 -0.00006 -0.00013 -0.00027 -0.00058 48 2PX 0.00003 -0.00002 0.00006 0.00001 -0.00004 49 2PY 0.00000 0.00004 0.00004 0.00007 -0.00006 50 2PZ 0.00002 0.00000 0.00002 0.00016 0.00024 51 3S 0.00018 0.00023 0.00101 -0.00004 0.00293 52 3PX -0.00003 -0.00003 -0.00004 0.00002 -0.00005 53 3PY -0.00007 -0.00007 0.00010 -0.00044 -0.00226 54 3PZ -0.00005 -0.00019 -0.00053 -0.00039 -0.00102 55 4XX -0.00004 -0.00001 -0.00011 -0.00009 -0.00016 56 4YY -0.00004 0.00001 -0.00005 -0.00009 -0.00020 57 4ZZ -0.00003 0.00000 -0.00002 -0.00008 -0.00015 58 4XY 0.00002 0.00000 -0.00001 0.00006 0.00009 59 4XZ -0.00001 0.00002 -0.00001 0.00008 0.00011 60 4YZ 0.00000 -0.00001 -0.00003 -0.00003 0.00008 61 5 C 1S 0.00001 0.00000 -0.00021 0.70300 -0.70183 62 2S 0.00009 0.00013 -0.00042 0.03510 -0.03640 63 2PX -0.00025 -0.00019 0.00001 -0.00037 0.00025 64 2PY -0.00009 -0.00009 -0.00015 0.00010 0.00003 65 2PZ 0.00010 0.00006 -0.00003 0.00039 -0.00046 66 3S -0.00158 -0.00107 0.00126 -0.01067 0.02555 67 3PX 0.00134 0.00068 -0.00063 -0.00022 -0.00001 68 3PY 0.00028 0.00037 0.00049 0.00072 0.00484 69 3PZ -0.00039 -0.00004 0.00088 -0.00159 0.00469 70 4XX 0.00020 0.00013 0.00008 -0.00614 0.00584 71 4YY 0.00010 0.00001 -0.00008 -0.00640 0.00577 72 4ZZ 0.00005 0.00002 -0.00008 -0.00608 0.00568 73 4XY 0.00006 0.00007 -0.00004 0.00005 0.00001 74 4XZ -0.00006 -0.00005 -0.00013 -0.00006 0.00004 75 4YZ -0.00003 -0.00004 0.00001 0.00012 0.00001 76 6 H 1S 0.00008 0.00008 0.00005 -0.00019 -0.00013 77 2S 0.00000 0.00010 0.00024 0.00150 -0.00097 78 7 C 1S -0.00001 0.00000 -0.00021 0.70147 0.70335 79 2S -0.00008 0.00014 -0.00042 0.03502 0.03648 80 2PX 0.00024 -0.00020 0.00001 -0.00037 -0.00025 81 2PY -0.00009 0.00010 0.00015 -0.00010 0.00003 82 2PZ -0.00010 0.00007 -0.00003 0.00039 0.00046 83 3S 0.00151 -0.00116 0.00127 -0.01061 -0.02557 84 3PX -0.00130 0.00076 -0.00063 -0.00022 0.00000 85 3PY 0.00026 -0.00039 -0.00049 -0.00073 0.00484 86 3PZ 0.00039 -0.00007 0.00088 -0.00158 -0.00469 87 4XX -0.00019 0.00014 0.00008 -0.00613 -0.00586 88 4YY -0.00010 0.00002 -0.00008 -0.00638 -0.00578 89 4ZZ -0.00005 0.00003 -0.00008 -0.00606 -0.00570 90 4XY 0.00006 -0.00008 0.00004 -0.00005 0.00001 91 4XZ 0.00006 -0.00005 -0.00013 -0.00006 -0.00004 92 4YZ -0.00002 0.00004 -0.00001 -0.00012 0.00001 93 8 H 1S -0.00007 0.00008 0.00005 -0.00020 0.00013 94 2S 0.00001 0.00010 0.00024 0.00150 0.00098 95 9 H 1S -0.00001 0.00001 0.00001 -0.00017 -0.00015 96 2S 0.00003 -0.00006 -0.00021 0.00004 0.00002 97 10 H 1S 0.00001 0.00001 0.00001 -0.00017 0.00015 98 2S -0.00003 -0.00006 -0.00021 0.00005 -0.00002 99 11 C 1S -0.00002 0.00002 -0.00001 -0.00007 -0.00007 100 2S -0.00011 0.00010 -0.00005 -0.00016 -0.00019 101 2PX 0.00003 -0.00003 -0.00001 0.00010 0.00014 102 2PY -0.00001 -0.00002 0.00002 0.00002 -0.00004 103 2PZ 0.00002 -0.00001 0.00004 0.00008 0.00002 104 3S 0.00065 -0.00050 0.00020 0.00045 0.00043 105 3PX -0.00042 0.00027 -0.00024 -0.00041 -0.00083 106 3PY -0.00008 -0.00007 -0.00011 0.00009 0.00040 107 3PZ -0.00012 0.00002 -0.00002 -0.00040 -0.00080 108 4XX -0.00001 0.00002 0.00003 0.00001 0.00000 109 4YY -0.00003 0.00004 -0.00002 -0.00005 -0.00008 110 4ZZ -0.00003 0.00005 -0.00001 -0.00005 -0.00008 111 4XY 0.00000 0.00002 0.00001 -0.00002 0.00003 112 4XZ -0.00001 0.00000 -0.00002 0.00004 0.00005 113 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 114 12 H 1S -0.00006 0.00004 -0.00003 -0.00005 -0.00010 115 2S -0.00004 0.00004 0.00000 -0.00036 -0.00049 116 13 H 1S 0.00001 0.00001 0.00002 0.00000 0.00003 117 2S 0.00013 -0.00006 0.00009 0.00041 0.00059 118 14 C 1S 0.00002 0.00002 -0.00001 -0.00007 0.00007 119 2S 0.00011 0.00009 -0.00005 -0.00016 0.00019 120 2PX -0.00003 -0.00003 -0.00001 0.00011 -0.00014 121 2PY -0.00001 0.00002 -0.00002 -0.00002 -0.00004 122 2PZ -0.00002 -0.00001 0.00004 0.00008 -0.00002 123 3S -0.00067 -0.00046 0.00020 0.00045 -0.00043 124 3PX 0.00044 0.00024 -0.00024 -0.00040 0.00083 125 3PY -0.00008 0.00008 0.00011 -0.00009 0.00040 126 3PZ 0.00012 0.00001 -0.00002 -0.00040 0.00080 127 4XX 0.00001 0.00002 0.00003 0.00001 0.00000 128 4YY 0.00003 0.00004 -0.00002 -0.00005 0.00008 129 4ZZ 0.00004 0.00004 -0.00001 -0.00005 0.00008 130 4XY 0.00000 -0.00002 -0.00001 0.00002 0.00003 131 4XZ 0.00001 0.00000 -0.00002 0.00004 -0.00005 132 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 133 15 H 1S 0.00006 0.00003 -0.00003 -0.00005 0.00010 134 2S 0.00004 0.00003 0.00000 -0.00036 0.00049 135 16 H 1S -0.00001 0.00001 0.00002 0.00000 -0.00003 136 2S -0.00013 -0.00005 0.00009 0.00041 -0.00059 137 17 O 1S 0.72323 0.68002 -0.00010 -0.00007 0.00018 138 2S 0.01870 0.01764 -0.00015 -0.00012 0.00066 139 2PX 0.00025 0.00023 0.00009 -0.00008 0.00006 140 2PY 0.00058 0.00052 -0.00002 0.00000 0.00002 141 2PZ 0.00008 0.00009 -0.00005 0.00006 0.00001 142 3S 0.00958 0.00898 0.00201 0.00123 -0.00548 143 3PX 0.00037 0.00017 -0.00064 0.00060 -0.00151 144 3PY 0.00022 0.00039 0.00003 -0.00034 -0.00063 145 3PZ -0.00008 -0.00006 0.00033 -0.00035 0.00000 146 4XX -0.00600 -0.00562 -0.00025 -0.00036 0.00055 147 4YY -0.00599 -0.00570 -0.00052 -0.00004 0.00048 148 4ZZ -0.00598 -0.00561 -0.00010 -0.00017 0.00041 149 4XY 0.00001 -0.00001 0.00015 -0.00008 0.00009 150 4XZ 0.00000 0.00004 0.00016 0.00020 -0.00026 151 4YZ -0.00003 -0.00002 -0.00023 0.00000 -0.00009 152 18 O 1S -0.68001 0.72323 -0.00010 -0.00007 -0.00018 153 2S -0.01758 0.01876 -0.00015 -0.00012 -0.00066 154 2PX -0.00023 0.00025 0.00009 -0.00008 -0.00006 155 2PY 0.00055 -0.00056 0.00002 0.00000 0.00002 156 2PZ -0.00007 0.00009 -0.00005 0.00006 -0.00001 157 3S -0.00901 0.00955 0.00201 0.00122 0.00548 158 3PX -0.00035 0.00020 -0.00064 0.00060 0.00151 159 3PY 0.00020 -0.00041 -0.00003 0.00034 -0.00063 160 3PZ 0.00008 -0.00007 0.00033 -0.00035 -0.00001 161 4XX 0.00565 -0.00598 -0.00025 -0.00036 -0.00056 162 4YY 0.00563 -0.00606 -0.00052 -0.00004 -0.00048 163 4ZZ 0.00562 -0.00597 -0.00010 -0.00017 -0.00041 164 4XY 0.00001 0.00001 -0.00015 0.00008 0.00009 165 4XZ 0.00000 0.00004 0.00016 0.00020 0.00026 166 4YZ -0.00003 0.00002 0.00023 0.00000 -0.00009 167 19 C 1S 0.00000 0.00003 0.99307 0.00008 0.00000 168 2S 0.00001 0.00033 0.04861 -0.00070 0.00000 169 2PX 0.00001 0.00017 0.00070 -0.00006 0.00000 170 2PY -0.00041 0.00001 0.00000 0.00000 -0.00018 171 2PZ -0.00001 -0.00021 -0.00055 -0.00008 0.00000 172 3S -0.00009 -0.00294 -0.01442 0.00286 0.00000 173 3PX -0.00002 -0.00057 -0.00115 0.00176 0.00000 174 3PY 0.00110 -0.00003 0.00000 0.00000 -0.00002 175 3PZ 0.00002 0.00079 0.00023 -0.00023 0.00000 176 4XX 0.00000 0.00012 -0.00870 0.00004 0.00000 177 4YY 0.00001 0.00041 -0.00876 -0.00007 0.00000 178 4ZZ 0.00000 0.00013 -0.00873 -0.00012 0.00000 179 4XY -0.00014 0.00000 0.00000 0.00000 -0.00001 180 4XZ 0.00000 -0.00009 0.00003 -0.00019 0.00000 181 4YZ 0.00018 -0.00001 0.00000 0.00000 -0.00002 182 20 H 1S 0.00000 0.00000 0.00001 0.00009 0.00009 183 2S -0.00001 0.00009 0.00000 0.00027 0.00062 184 21 H 1S 0.00000 0.00000 0.00001 0.00009 -0.00009 185 2S 0.00001 0.00009 0.00000 0.00027 -0.00062 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0.00005 -0.00003 -0.00014 16 2 C 1S -0.69167 0.71283 -0.01209 -0.01215 -0.00834 17 2S -0.03739 0.03607 -0.00072 -0.00074 -0.00038 18 2PX -0.00011 0.00001 -0.00008 0.00011 0.00003 19 2PY -0.00083 0.00024 -0.00002 0.00002 0.00002 20 2PZ 0.00004 0.00002 0.00001 -0.00014 -0.00006 21 3S 0.02993 -0.01528 0.00255 0.00356 0.00123 22 3PX -0.00064 0.00030 0.00119 0.00119 -0.00032 23 3PY 0.00982 -0.00146 0.00001 0.00031 0.00001 24 3PZ -0.00006 0.00000 -0.00064 -0.00059 0.00120 25 4XX 0.00572 -0.00639 -0.00010 -0.00008 -0.00001 26 4YY 0.00546 -0.00611 0.00005 -0.00003 0.00010 27 4ZZ 0.00561 -0.00634 -0.00005 -0.00003 -0.00014 28 4XY -0.00005 0.00003 -0.00004 -0.00004 -0.00002 29 4XZ 0.00001 0.00000 0.00006 0.00008 0.00000 30 4YZ 0.00005 -0.00001 0.00001 0.00001 -0.00003 31 3 C 1S 0.71333 0.69116 -0.01236 0.01189 -0.00834 32 2S 0.03849 0.03490 -0.00074 0.00072 -0.00038 33 2PX 0.00011 0.00001 -0.00008 -0.00011 0.00003 34 2PY -0.00084 -0.00021 0.00002 0.00002 -0.00002 35 2PZ -0.00004 0.00002 0.00001 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4ZZ 0.00519 111 4XY 0.00706 112 4XZ 0.00730 113 4YZ 0.00693 114 12 H 1S 0.52934 115 2S 0.33565 116 13 H 1S 0.52799 117 2S 0.32799 118 14 C 1S 1.99223 119 2S 0.67955 120 2PX 0.69433 121 2PY 0.68499 122 2PZ 0.71119 123 3S 0.59789 124 3PX 0.29527 125 3PY 0.27091 126 3PZ 0.32293 127 4XX 0.00115 128 4YY -0.00241 129 4ZZ 0.00518 130 4XY 0.00705 131 4XZ 0.00731 132 4YZ 0.00693 133 15 H 1S 0.52934 134 2S 0.33564 135 16 H 1S 0.52799 136 2S 0.32798 137 17 O 1S 1.99239 138 2S 0.89557 139 2PX 0.87865 140 2PY 0.95704 141 2PZ 1.06402 142 3S 1.03003 143 3PX 0.48976 144 3PY 0.57327 145 3PZ 0.63219 146 4XX 0.00533 147 4YY -0.00318 148 4ZZ -0.01072 149 4XY 0.00715 150 4XZ 0.00326 151 4YZ 0.00529 152 18 O 1S 1.99239 153 2S 0.89556 154 2PX 0.87871 155 2PY 0.95702 156 2PZ 1.06401 157 3S 1.03001 158 3PX 0.48980 159 3PY 0.57324 160 3PZ 0.63216 161 4XX 0.00533 162 4YY -0.00318 163 4ZZ -0.01072 164 4XY 0.00715 165 4XZ 0.00326 166 4YZ 0.00529 167 19 C 1S 1.99201 168 2S 0.71263 169 2PX 0.71788 170 2PY 0.52608 171 2PZ 0.72051 172 3S 0.46072 173 3PX 0.23983 174 3PY 0.11457 175 3PZ 0.23536 176 4XX 0.01270 177 4YY 0.00213 178 4ZZ 0.01380 179 4XY 0.01652 180 4XZ 0.00731 181 4YZ 0.01947 182 20 H 1S 0.53338 183 2S 0.33320 184 21 H 1S 0.53337 185 2S 0.33318 186 22 H 1S 0.53926 187 2S 0.31517 188 23 H 1S 0.53952 189 2S 0.32549 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.947636 0.358576 -0.042517 0.660056 -0.026556 0.005468 2 C 0.358576 5.078461 0.006063 -0.042509 0.340569 -0.057045 3 C -0.042517 0.006063 5.078352 0.358591 -0.047102 0.002812 4 C 0.660056 -0.042509 0.358591 4.947599 -0.027309 0.000677 5 C -0.026556 0.340569 -0.047102 -0.027309 4.900610 0.365960 6 H 0.005468 -0.057045 0.002812 0.000677 0.365960 0.615776 7 C -0.027355 -0.047066 0.340518 -0.026533 0.324396 -0.032238 8 H 0.000678 0.002811 -0.057024 0.005466 -0.032237 -0.004910 9 H 0.005949 0.000118 0.369013 -0.036209 0.005009 -0.000145 10 H -0.036205 0.369012 0.000119 0.005947 -0.035642 -0.003870 11 C -0.031460 -0.043322 0.324361 -0.031806 -0.015250 0.000280 12 H 0.000989 0.001164 -0.035472 0.005334 0.001406 -0.000351 13 H 0.002182 0.001587 -0.025617 -0.004822 0.000212 0.000020 14 C -0.031761 0.324240 -0.043270 -0.031520 -0.036204 0.000326 15 H 0.005331 -0.035453 0.001163 0.000991 -0.004647 0.005102 16 H -0.004836 -0.025619 0.001581 0.002188 0.003854 -0.000217 17 O 0.005832 -0.050762 0.000028 -0.001079 0.239192 -0.042990 18 O -0.001079 0.000025 -0.050787 0.005845 -0.036119 0.002222 19 C -0.000444 -0.000446 -0.000440 -0.000446 -0.054742 0.006338 20 H -0.046773 0.005174 -0.044139 0.369110 0.000099 0.000017 21 H 0.369099 -0.044136 0.005173 -0.046765 0.002316 -0.000168 22 H 0.000434 -0.000392 -0.000392 0.000435 0.003503 0.000138 23 H 0.001992 0.002878 0.002880 0.001987 0.000762 -0.000474 7 8 9 10 11 12 1 C -0.027355 0.000678 0.005949 -0.036205 -0.031460 0.000989 2 C -0.047066 0.002811 0.000118 0.369012 -0.043322 0.001164 3 C 0.340518 -0.057024 0.369013 0.000119 0.324361 -0.035472 4 C -0.026533 0.005466 -0.036209 0.005947 -0.031806 0.005334 5 C 0.324396 -0.032237 0.005009 -0.035642 -0.015250 0.001406 6 H -0.032238 -0.004910 -0.000145 -0.003870 0.000280 -0.000351 7 C 4.900749 0.365943 -0.035643 0.005008 -0.036219 -0.004648 8 H 0.365943 0.615774 -0.003870 -0.000145 0.000322 0.005104 9 H -0.035643 -0.003870 0.605013 0.000002 -0.035478 -0.001910 10 H 0.005008 -0.000145 0.000002 0.605008 0.005142 -0.000145 11 C -0.036219 0.000322 -0.035478 0.005142 5.119504 0.360647 12 H -0.004648 0.005104 -0.001910 -0.000145 0.360647 0.608054 13 H 0.003854 -0.000217 -0.002448 -0.000131 0.365779 -0.037343 14 C -0.015251 0.000281 0.005141 -0.035478 0.350661 -0.033268 15 H 0.001406 -0.000350 -0.000145 -0.001911 -0.033255 -0.008945 16 H 0.000212 0.000020 -0.000131 -0.002445 -0.031499 0.004491 17 O -0.036131 0.002222 -0.000059 0.000564 0.000216 0.000001 18 O 0.239184 -0.042986 0.000564 -0.000059 0.002982 0.000057 19 C -0.054755 0.006336 -0.000357 -0.000357 -0.000067 -0.000004 20 H 0.002321 -0.000168 -0.005895 -0.000128 0.003125 -0.000189 21 H 0.000098 0.000017 -0.000128 -0.005893 -0.000073 0.000019 22 H 0.003501 0.000138 -0.000002 -0.000002 0.000013 0.000000 23 H 0.000767 -0.000474 0.000105 0.000105 -0.000109 -0.000003 13 14 15 16 17 18 1 C 0.002182 -0.031761 0.005331 -0.004836 0.005832 -0.001079 2 C 0.001587 0.324240 -0.035453 -0.025619 -0.050762 0.000025 3 C -0.025617 -0.043270 0.001163 0.001581 0.000028 -0.050787 4 C -0.004822 -0.031520 0.000991 0.002188 -0.001079 0.005845 5 C 0.000212 -0.036204 -0.004647 0.003854 0.239192 -0.036119 6 H 0.000020 0.000326 0.005102 -0.000217 -0.042990 0.002222 7 C 0.003854 -0.015251 0.001406 0.000212 -0.036131 0.239184 8 H -0.000217 0.000281 -0.000350 0.000020 0.002222 -0.042986 9 H -0.002448 0.005141 -0.000145 -0.000131 -0.000059 0.000564 10 H -0.000131 -0.035478 -0.001911 -0.002445 0.000564 -0.000059 11 C 0.365779 0.350661 -0.033255 -0.031499 0.000216 0.002982 12 H -0.037343 -0.033268 -0.008945 0.004491 0.000001 0.000057 13 H 0.590327 -0.031501 0.004489 -0.010912 0.000001 -0.000063 14 C -0.031501 5.119603 0.360634 0.365778 0.002981 0.000216 15 H 0.004489 0.360634 0.608039 -0.037341 0.000057 0.000001 16 H -0.010912 0.365778 -0.037341 0.590334 -0.000063 0.000001 17 O 0.000001 0.002981 0.000057 -0.000063 8.276286 -0.048606 18 O -0.000063 0.000216 0.000001 0.000001 -0.048606 8.276291 19 C 0.000002 -0.000066 -0.000004 0.000002 0.254603 0.254611 20 H 0.000596 -0.000075 0.000019 -0.000019 -0.000030 0.000196 21 H -0.000019 0.003130 -0.000189 0.000595 0.000197 -0.000030 22 H 0.000000 0.000013 0.000000 0.000000 -0.033348 -0.033354 23 H 0.000002 -0.000109 -0.000003 0.000002 -0.049069 -0.049084 19 20 21 22 23 1 C -0.000444 -0.046773 0.369099 0.000434 0.001992 2 C -0.000446 0.005174 -0.044136 -0.000392 0.002878 3 C -0.000440 -0.044139 0.005173 -0.000392 0.002880 4 C -0.000446 0.369110 -0.046765 0.000435 0.001987 5 C -0.054742 0.000099 0.002316 0.003503 0.000762 6 H 0.006338 0.000017 -0.000168 0.000138 -0.000474 7 C -0.054755 0.002321 0.000098 0.003501 0.000767 8 H 0.006336 -0.000168 0.000017 0.000138 -0.000474 9 H -0.000357 -0.005895 -0.000128 -0.000002 0.000105 10 H -0.000357 -0.000128 -0.005893 -0.000002 0.000105 11 C -0.000067 0.003125 -0.000073 0.000013 -0.000109 12 H -0.000004 -0.000189 0.000019 0.000000 -0.000003 13 H 0.000002 0.000596 -0.000019 0.000000 0.000002 14 C -0.000066 -0.000075 0.003130 0.000013 -0.000109 15 H -0.000004 0.000019 -0.000189 0.000000 -0.000003 16 H 0.000002 -0.000019 0.000595 0.000000 0.000002 17 O 0.254603 -0.000030 0.000197 -0.033348 -0.049069 18 O 0.254611 0.000196 -0.000030 -0.033354 -0.049084 19 C 4.665043 -0.000156 -0.000157 0.363696 0.353308 20 H -0.000156 0.589137 -0.006061 -0.000003 0.000417 21 H -0.000157 -0.006061 0.589116 -0.000003 0.000418 22 H 0.363696 -0.000003 -0.000003 0.608105 -0.058044 23 H 0.353308 0.000417 0.000418 -0.058044 0.656751 Mulliken charges: 1 1 C -0.115237 2 C -0.143928 3 C -0.143893 4 C -0.115227 5 C 0.127921 6 H 0.137271 7 C 0.127880 8 H 0.137270 9 H 0.131506 10 H 0.131505 11 C -0.274495 12 H 0.135013 13 H 0.144021 14 C -0.274502 15 H 0.135015 16 H 0.144024 17 O -0.520044 18 O -0.520028 19 C 0.208503 20 H 0.133425 21 H 0.133444 22 H 0.145564 23 H 0.134994 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018207 2 C -0.012423 3 C -0.012387 4 C 0.018199 5 C 0.265192 7 C 0.265150 11 C 0.004538 14 C 0.004537 17 O -0.520044 18 O -0.520028 19 C 0.489060 Electronic spatial extent (au): = 1341.7044 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7070 Y= 0.0001 Z= 0.1990 Tot= 1.7185 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1505 YY= -66.7140 ZZ= -61.9966 XY= 0.0001 XZ= -2.0757 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1968 YY= -1.7603 ZZ= 2.9571 XY= 0.0001 XZ= -2.0757 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.8024 YYY= 0.0020 ZZZ= -1.9796 XYY= 6.9874 XXY= 0.0018 XXZ= 3.6146 XZZ= -5.4053 YZZ= -0.0006 YYZ= 1.8658 XYZ= 0.0030 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.8589 YYYY= -449.8826 ZZZZ= -349.9240 XXXY= 0.0028 XXXZ= -5.3941 YYYX= 0.0014 YYYZ= 0.0038 ZZZX= 2.1560 ZZZY= 0.0009 XXYY= -251.4420 XXZZ= -221.3599 YYZZ= -127.8486 XXYZ= 0.0003 YYXZ= 1.2575 ZZXY= 0.0017 N-N= 6.733677098518D+02 E-N=-2.511953165897D+03 KE= 4.958007409725D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.143382 29.026996 2 O -19.143378 29.026833 3 O -10.270623 15.889599 4 O -10.239841 15.887622 5 O -10.239661 15.895894 6 O -10.194650 15.894951 7 O -10.194623 15.886124 8 O -10.189205 15.882906 9 O -10.189014 15.889558 10 O -10.184185 15.875337 11 O -10.183350 15.888555 12 O -1.062216 2.255763 13 O -0.974967 2.721706 14 O -0.862020 1.367178 15 O -0.749293 1.502912 16 O -0.749004 1.587953 17 O -0.740831 1.500520 18 O -0.635689 1.702680 19 O -0.608674 1.633295 20 O -0.593029 1.371621 21 O -0.591960 1.505031 22 O -0.525689 0.966536 23 O -0.496537 1.162603 24 O -0.496089 1.535506 25 O -0.476879 1.404635 26 O -0.461122 1.153811 27 O -0.430305 1.516130 28 O -0.424496 1.176172 29 O -0.412457 1.269302 30 O -0.399788 1.305288 31 O -0.388194 1.491482 32 O -0.380011 1.268922 33 O -0.375227 1.495738 34 O -0.349114 1.575618 35 O -0.341704 1.545477 36 O -0.316997 2.237068 37 O -0.306489 1.454553 38 O -0.304399 1.567505 39 O -0.263372 1.626048 40 O -0.254024 2.189805 41 O -0.232309 1.765139 42 V 0.014646 1.386229 43 V 0.076415 0.914551 44 V 0.090362 1.350309 45 V 0.118451 0.915309 46 V 0.120851 1.819418 47 V 0.138061 1.109726 48 V 0.138640 1.075313 49 V 0.140872 1.173318 50 V 0.159254 1.440393 51 V 0.160330 1.268293 52 V 0.164308 1.640069 53 V 0.181079 1.309852 54 V 0.183481 1.196190 55 V 0.193284 1.293763 56 V 0.202945 1.866308 57 V 0.209734 1.604235 58 V 0.220280 1.615342 59 V 0.225114 1.276064 60 V 0.232696 2.131491 61 V 0.239130 1.404332 62 V 0.253605 1.723157 63 V 0.287003 2.019084 64 V 0.305809 2.089401 65 V 0.343147 1.933282 66 V 0.407974 2.418163 67 V 0.412361 1.910675 68 V 0.482767 1.607565 69 V 0.506896 2.122370 70 V 0.526603 1.946936 71 V 0.533452 1.863479 72 V 0.535135 2.535255 73 V 0.560494 2.154840 74 V 0.565124 2.153452 75 V 0.580628 1.930266 76 V 0.598581 2.466146 77 V 0.604600 2.212177 78 V 0.615463 2.524381 79 V 0.636325 2.137841 80 V 0.642269 2.751649 81 V 0.655583 2.566916 82 V 0.685577 2.595411 83 V 0.686638 2.198072 84 V 0.706749 2.310365 85 V 0.731039 2.093383 86 V 0.748726 2.239188 87 V 0.792475 2.422518 88 V 0.804075 2.458672 89 V 0.819127 2.390414 90 V 0.821392 2.792876 91 V 0.840749 2.597009 92 V 0.842258 2.616574 93 V 0.850313 2.702217 94 V 0.852767 2.618624 95 V 0.859703 2.396971 96 V 0.867677 2.727271 97 V 0.885357 2.435624 98 V 0.891016 2.855216 99 V 0.900772 2.620462 100 V 0.915180 2.574232 101 V 0.933406 2.637671 102 V 0.947323 2.710295 103 V 0.952848 2.742762 104 V 0.972261 2.645858 105 V 0.983316 2.472691 106 V 1.016602 2.588722 107 V 1.062737 2.431630 108 V 1.108811 2.953037 109 V 1.115739 2.581927 110 V 1.144309 2.618228 111 V 1.173000 2.461225 112 V 1.190655 2.700204 113 V 1.213628 2.298463 114 V 1.262687 2.375774 115 V 1.283003 2.653279 116 V 1.303444 2.448863 117 V 1.394148 2.860938 118 V 1.394234 2.980638 119 V 1.477940 2.625205 120 V 1.489944 2.640507 121 V 1.509174 2.693245 122 V 1.585262 2.838465 123 V 1.621965 2.816967 124 V 1.643463 2.805897 125 V 1.684642 2.915526 126 V 1.704553 2.920736 127 V 1.708110 3.023113 128 V 1.710636 3.000773 129 V 1.748897 3.081368 130 V 1.752964 3.012912 131 V 1.760195 3.011786 132 V 1.804112 3.120148 133 V 1.827168 3.128591 134 V 1.830304 3.007209 135 V 1.863362 3.133839 136 V 1.867454 3.528614 137 V 1.921644 3.403061 138 V 1.954266 3.383047 139 V 1.962367 3.270875 140 V 1.965672 3.690552 141 V 1.984587 3.643052 142 V 2.026324 3.626657 143 V 2.033277 3.577676 144 V 2.059464 3.697088 145 V 2.061107 3.435395 146 V 2.101089 3.471529 147 V 2.103408 3.448280 148 V 2.135114 3.676248 149 V 2.209401 3.850955 150 V 2.219848 3.608482 151 V 2.227169 3.692868 152 V 2.240444 3.929105 153 V 2.270695 3.665705 154 V 2.290029 3.603481 155 V 2.300456 3.685776 156 V 2.360484 3.794959 157 V 2.393698 3.832796 158 V 2.404694 3.766883 159 V 2.435879 3.868768 160 V 2.438810 3.878227 161 V 2.467867 3.905404 162 V 2.477890 3.933356 163 V 2.542247 4.019853 164 V 2.594057 4.087624 165 V 2.614111 4.249347 166 V 2.657414 4.208821 167 V 2.662985 4.128798 168 V 2.693605 4.168770 169 V 2.695745 4.199755 170 V 2.700748 4.188589 171 V 2.748063 4.371555 172 V 2.775572 4.305419 173 V 2.842127 4.448431 174 V 2.868801 4.656405 175 V 2.892023 4.605508 176 V 2.927162 4.640515 177 V 2.974098 4.520097 178 V 3.134648 5.056644 179 V 4.000437 10.710561 180 V 4.173739 10.586248 181 V 4.180344 10.209656 182 V 4.268617 10.215874 183 V 4.300113 10.339301 184 V 4.429375 10.539880 185 V 4.431927 10.746158 186 V 4.564258 10.571407 187 V 4.566239 10.657415 188 V 4.718957 11.136129 189 V 4.982239 11.914872 Total kinetic energy from orbitals= 4.958007409725D+02 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 0.000601518 -0.003016665 -0.006859172 2 6 -0.001113023 0.001550482 -0.004308924 3 6 -0.001071272 -0.001542803 -0.004322218 4 6 0.000358965 0.003016540 -0.006840013 5 6 0.013426927 0.006292949 0.003668943 6 1 -0.006651630 -0.005546197 0.005137495 7 6 0.013412132 -0.006297785 0.003666965 8 1 -0.006655191 0.005542401 0.005148602 9 1 0.000213758 0.008774039 -0.001305601 10 1 0.000213909 -0.008778553 -0.001308128 11 6 -0.008709247 -0.008326657 -0.000694623 12 1 0.001656240 0.000829081 0.002888672 13 1 0.005088746 0.001277790 -0.003081702 14 6 -0.008704704 0.008323748 -0.000665277 15 1 0.001658557 -0.000834762 0.002876312 16 1 0.005084697 -0.001276260 -0.003093245 17 8 0.002112223 -0.012024304 0.005508826 18 8 0.002094929 0.012007577 0.005473926 19 6 -0.020228233 0.000019933 -0.023281281 20 1 0.000551688 0.000123194 0.007345920 21 1 0.000487724 -0.000124280 0.007351399 22 1 -0.001513111 0.000006823 0.008184495 23 1 0.007684398 0.000003709 -0.001491369 ------------------------------------------------------------------- Cartesian Forces: Max 0.023281281 RMS 0.006506123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014081988 RMS 0.002967077 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00622 0.01206 0.01319 0.01622 Eigenvalues --- 0.01901 0.01918 0.02697 0.03167 0.03627 Eigenvalues --- 0.03986 0.04480 0.04521 0.04908 0.04912 Eigenvalues --- 0.04916 0.05036 0.05515 0.06869 0.07308 Eigenvalues --- 0.07634 0.07752 0.07843 0.07857 0.08367 Eigenvalues --- 0.08523 0.08781 0.09458 0.10154 0.10225 Eigenvalues --- 0.11377 0.11856 0.12319 0.16000 0.16000 Eigenvalues --- 0.16727 0.18434 0.20525 0.23533 0.24171 Eigenvalues --- 0.25529 0.25748 0.27090 0.27424 0.28067 Eigenvalues --- 0.30078 0.32900 0.32901 0.33010 0.33012 Eigenvalues --- 0.33194 0.33194 0.33384 0.33386 0.33791 Eigenvalues --- 0.33887 0.35836 0.36032 0.36219 0.36219 Eigenvalues --- 0.38992 0.39097 0.50957 RFO step: Lambda=-7.60583601D-03 EMin= 3.63924289D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03171648 RMS(Int)= 0.00079131 Iteration 2 RMS(Cart)= 0.00075963 RMS(Int)= 0.00031361 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00031361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86191 -0.00013 0.00000 -0.00180 -0.00194 2.85998 R2 2.53482 -0.00474 0.00000 -0.01003 -0.01036 2.52445 R3 2.03741 0.00586 0.00000 0.01585 0.01585 2.05326 R4 2.93546 -0.00290 0.00000 -0.01047 -0.01036 2.92509 R5 2.09227 -0.00882 0.00000 -0.02620 -0.02620 2.06606 R6 2.93757 0.00089 0.00000 0.00463 0.00463 2.94219 R7 2.86192 -0.00013 0.00000 -0.00180 -0.00194 2.85998 R8 2.93544 -0.00290 0.00000 -0.01040 -0.01028 2.92516 R9 2.09225 -0.00882 0.00000 -0.02619 -0.02619 2.06606 R10 2.93757 0.00089 0.00000 0.00455 0.00455 2.94212 R11 2.03741 0.00586 0.00000 0.01585 0.01585 2.05326 R12 2.09031 -0.00682 0.00000 -0.02020 -0.02020 2.07010 R13 2.94571 -0.00413 0.00000 -0.01641 -0.01624 2.92947 R14 2.72879 -0.00609 0.00000 -0.01548 -0.01553 2.71326 R15 2.09034 -0.00683 0.00000 -0.02023 -0.02023 2.07010 R16 2.72882 -0.00609 0.00000 -0.01550 -0.01554 2.71328 R17 2.08383 -0.00315 0.00000 -0.00923 -0.00923 2.07460 R18 2.08712 -0.00602 0.00000 -0.01772 -0.01772 2.06940 R19 2.92267 0.00288 0.00000 0.01412 0.01410 2.93677 R20 2.08379 -0.00314 0.00000 -0.00920 -0.00920 2.07459 R21 2.08713 -0.00602 0.00000 -0.01773 -0.01773 2.06940 R22 2.72136 -0.01408 0.00000 -0.03432 -0.03418 2.68718 R23 2.72120 -0.01404 0.00000 -0.03420 -0.03406 2.68714 R24 2.07521 -0.00352 0.00000 -0.01015 -0.01015 2.06506 R25 2.07683 -0.00299 0.00000 -0.00866 -0.00866 2.06817 A1 2.00109 -0.00010 0.00000 -0.00593 -0.00590 1.99519 A2 2.07718 0.00460 0.00000 0.03009 0.03007 2.10726 A3 2.20492 -0.00450 0.00000 -0.02416 -0.02418 2.18074 A4 1.90163 -0.00121 0.00000 0.00068 0.00074 1.90238 A5 1.95863 0.00058 0.00000 0.00287 0.00278 1.96140 A6 1.87206 0.00146 0.00000 0.01401 0.01402 1.88608 A7 1.92724 -0.00051 0.00000 -0.01252 -0.01259 1.91465 A8 1.85041 0.00146 0.00000 0.00682 0.00671 1.85712 A9 1.94965 -0.00169 0.00000 -0.01080 -0.01078 1.93887 A10 1.90133 -0.00120 0.00000 0.00090 0.00096 1.90230 A11 1.95862 0.00058 0.00000 0.00287 0.00277 1.96139 A12 1.87238 0.00146 0.00000 0.01378 0.01379 1.88616 A13 1.92725 -0.00051 0.00000 -0.01250 -0.01257 1.91468 A14 1.85039 0.00146 0.00000 0.00683 0.00672 1.85711 A15 1.94964 -0.00169 0.00000 -0.01082 -0.01079 1.93885 A16 2.00108 -0.00009 0.00000 -0.00592 -0.00589 1.99519 A17 2.20493 -0.00450 0.00000 -0.02417 -0.02419 2.18074 A18 2.07717 0.00459 0.00000 0.03009 0.03008 2.10725 A19 1.95535 -0.00291 0.00000 -0.03956 -0.04100 1.91434 A20 1.91425 0.00013 0.00000 -0.00347 -0.00358 1.91067 A21 1.94956 0.00287 0.00000 0.03621 0.03611 1.98566 A22 1.99419 -0.00025 0.00000 -0.02968 -0.03099 1.96320 A23 1.81321 0.00196 0.00000 0.04155 0.04233 1.85554 A24 1.83173 -0.00143 0.00000 0.00255 0.00231 1.83404 A25 1.91416 0.00013 0.00000 -0.00338 -0.00349 1.91067 A26 1.95551 -0.00291 0.00000 -0.03966 -0.04110 1.91442 A27 1.94938 0.00288 0.00000 0.03634 0.03624 1.98562 A28 1.99416 -0.00024 0.00000 -0.02968 -0.03099 1.96317 A29 1.83179 -0.00145 0.00000 0.00247 0.00223 1.83402 A30 1.81328 0.00196 0.00000 0.04150 0.04229 1.85556 A31 1.92596 -0.00036 0.00000 -0.01050 -0.01054 1.91542 A32 1.90662 0.00021 0.00000 0.00158 0.00164 1.90826 A33 1.91817 -0.00160 0.00000 -0.01084 -0.01085 1.90732 A34 1.85320 -0.00005 0.00000 0.00520 0.00515 1.85836 A35 1.93431 0.00068 0.00000 0.00218 0.00206 1.93637 A36 1.92454 0.00121 0.00000 0.01304 0.01299 1.93753 A37 1.91806 -0.00160 0.00000 -0.01074 -0.01075 1.90730 A38 1.92608 -0.00036 0.00000 -0.01054 -0.01059 1.91550 A39 1.90648 0.00021 0.00000 0.00166 0.00171 1.90820 A40 1.93442 0.00067 0.00000 0.00207 0.00195 1.93637 A41 1.92452 0.00121 0.00000 0.01305 0.01299 1.93751 A42 1.85324 -0.00005 0.00000 0.00518 0.00514 1.85837 A43 1.90018 -0.00080 0.00000 -0.01090 -0.01067 1.88951 A44 1.90022 -0.00080 0.00000 -0.01088 -0.01065 1.88957 A45 1.85447 0.00467 0.00000 0.02674 0.02642 1.88089 A46 1.87277 0.00099 0.00000 0.01691 0.01624 1.88901 A47 1.91552 0.00084 0.00000 0.00889 0.00861 1.92413 A48 1.87276 0.00100 0.00000 0.01701 0.01634 1.88909 A49 1.91551 0.00084 0.00000 0.00895 0.00866 1.92417 A50 2.02482 -0.00731 0.00000 -0.07033 -0.07031 1.95451 D1 -0.98875 -0.00085 0.00000 -0.00871 -0.00874 -0.99749 D2 -3.12862 0.00027 0.00000 0.00479 0.00486 -3.12376 D3 1.00702 0.00102 0.00000 0.00685 0.00689 1.01391 D4 2.15156 -0.00088 0.00000 -0.00562 -0.00564 2.14593 D5 0.01168 0.00023 0.00000 0.00788 0.00797 0.01965 D6 -2.13586 0.00098 0.00000 0.00994 0.01000 -2.12587 D7 -0.00074 0.00002 0.00000 0.00081 0.00081 0.00007 D8 -3.14119 -0.00007 0.00000 0.00225 0.00218 -3.13901 D9 -3.14094 0.00005 0.00000 -0.00259 -0.00250 3.13975 D10 0.00180 -0.00004 0.00000 -0.00115 -0.00112 0.00068 D11 -3.11128 -0.00159 0.00000 -0.06318 -0.06254 3.10936 D12 0.93815 0.00087 0.00000 0.00936 0.00931 0.94746 D13 -1.08514 0.00085 0.00000 -0.01304 -0.01317 -1.09831 D14 -0.95264 -0.00202 0.00000 -0.06739 -0.06682 -1.01946 D15 3.09679 0.00044 0.00000 0.00515 0.00504 3.10183 D16 1.07350 0.00042 0.00000 -0.01725 -0.01745 1.05605 D17 1.16210 -0.00346 0.00000 -0.08328 -0.08274 1.07937 D18 -1.07165 -0.00100 0.00000 -0.01074 -0.01088 -1.08253 D19 -3.09494 -0.00102 0.00000 -0.03314 -0.03337 -3.12831 D20 -0.95583 -0.00017 0.00000 -0.00495 -0.00500 -0.96083 D21 -3.09436 0.00030 0.00000 0.00669 0.00651 -3.08785 D22 1.15765 0.00046 0.00000 0.00549 0.00536 1.16301 D23 1.07404 -0.00015 0.00000 0.00581 0.00603 1.08007 D24 -1.06449 0.00032 0.00000 0.01744 0.01753 -1.04696 D25 -3.09567 0.00047 0.00000 0.01624 0.01639 -3.07928 D26 -3.10891 -0.00081 0.00000 -0.01123 -0.01110 -3.12001 D27 1.03575 -0.00034 0.00000 0.00040 0.00040 1.03615 D28 -0.99543 -0.00019 0.00000 -0.00080 -0.00074 -0.99617 D29 0.98992 0.00081 0.00000 0.00749 0.00752 0.99744 D30 -2.15273 0.00089 0.00000 0.00613 0.00617 -2.14656 D31 3.12960 -0.00030 0.00000 -0.00583 -0.00591 3.12369 D32 -0.01305 -0.00022 0.00000 -0.00720 -0.00726 -0.02031 D33 -1.00583 -0.00105 0.00000 -0.00807 -0.00812 -1.01395 D34 2.13471 -0.00097 0.00000 -0.00943 -0.00946 2.12524 D35 -0.93853 -0.00087 0.00000 -0.00926 -0.00922 -0.94774 D36 3.11089 0.00159 0.00000 0.06329 0.06264 -3.10966 D37 1.08467 -0.00086 0.00000 0.01317 0.01330 1.09797 D38 -3.09697 -0.00044 0.00000 -0.00521 -0.00510 -3.10206 D39 0.95245 0.00202 0.00000 0.06733 0.06676 1.01921 D40 -1.07377 -0.00043 0.00000 0.01721 0.01742 -1.05635 D41 1.07148 0.00100 0.00000 0.01068 0.01082 1.08231 D42 -1.16228 0.00346 0.00000 0.08322 0.08268 -1.07961 D43 3.09468 0.00101 0.00000 0.03310 0.03334 3.12802 D44 3.09378 -0.00030 0.00000 -0.00646 -0.00628 3.08749 D45 -1.15826 -0.00045 0.00000 -0.00526 -0.00513 -1.16339 D46 0.95540 0.00017 0.00000 0.00506 0.00511 0.96051 D47 1.06411 -0.00032 0.00000 -0.01736 -0.01746 1.04666 D48 3.09526 -0.00047 0.00000 -0.01616 -0.01630 3.07896 D49 -1.07426 0.00015 0.00000 -0.00585 -0.00607 -1.08033 D50 -1.03612 0.00034 0.00000 -0.00035 -0.00035 -1.03647 D51 0.99502 0.00019 0.00000 0.00085 0.00081 0.99583 D52 3.10869 0.00081 0.00000 0.01117 0.01104 3.11973 D53 0.00011 0.00000 0.00000 0.00010 0.00010 0.00020 D54 2.21223 -0.00400 0.00000 -0.07937 -0.07902 2.13321 D55 -2.09633 -0.00265 0.00000 -0.04247 -0.04234 -2.13867 D56 -2.21189 0.00400 0.00000 0.07951 0.07916 -2.13273 D57 0.00023 0.00000 0.00000 0.00004 0.00004 0.00028 D58 1.97486 0.00135 0.00000 0.03694 0.03672 2.01158 D59 2.09676 0.00264 0.00000 0.04251 0.04238 2.13915 D60 -1.97430 -0.00136 0.00000 -0.03696 -0.03674 -2.01103 D61 0.00033 -0.00001 0.00000 -0.00006 -0.00006 0.00027 D62 1.81258 0.00155 0.00000 0.03106 0.03116 1.84374 D63 -2.35959 0.00077 0.00000 0.02817 0.02892 -2.33067 D64 -0.26046 0.00075 0.00000 0.01473 0.01446 -0.24600 D65 -1.81294 -0.00154 0.00000 -0.03109 -0.03120 -1.84414 D66 0.25993 -0.00074 0.00000 -0.01464 -0.01438 0.24556 D67 2.35908 -0.00077 0.00000 -0.02813 -0.02889 2.33019 D68 0.00015 0.00000 0.00000 0.00008 0.00008 0.00022 D69 2.13374 -0.00109 0.00000 -0.01913 -0.01912 2.11462 D70 -2.10246 0.00000 0.00000 -0.00341 -0.00335 -2.10581 D71 -2.13328 0.00109 0.00000 0.01921 0.01920 -2.11408 D72 0.00031 0.00000 0.00000 0.00000 0.00001 0.00031 D73 2.04730 0.00109 0.00000 0.01572 0.01577 2.06307 D74 2.10301 0.00000 0.00000 0.00341 0.00334 2.10635 D75 -2.04658 -0.00109 0.00000 -0.01580 -0.01585 -2.06243 D76 0.00040 0.00000 0.00000 -0.00008 -0.00008 0.00032 D77 0.42721 0.00031 0.00000 -0.01733 -0.01717 0.41005 D78 2.42625 0.00414 0.00000 0.02269 0.02309 2.44934 D79 -1.64273 -0.00378 0.00000 -0.04782 -0.04799 -1.69072 D80 -0.42699 -0.00032 0.00000 0.01727 0.01712 -0.40987 D81 -2.42602 -0.00413 0.00000 -0.02268 -0.02308 -2.44911 D82 1.64297 0.00377 0.00000 0.04773 0.04790 1.69087 Item Value Threshold Converged? Maximum Force 0.014082 0.000450 NO RMS Force 0.002967 0.000300 NO Maximum Displacement 0.175446 0.001800 NO RMS Displacement 0.031761 0.001200 NO Predicted change in Energy=-4.141738D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.622166 0.667651 1.485403 2 6 0 -0.729414 1.291059 0.110505 3 6 0 -0.729470 -1.291195 0.110088 4 6 0 -0.622243 -0.668233 1.485189 5 6 0 0.435249 0.775178 -0.768928 6 1 0 0.349685 1.194163 -1.777464 7 6 0 0.435337 -0.775033 -0.769047 8 1 0 0.350100 -1.193843 -1.777683 9 1 0 -0.708619 -2.383741 0.145274 10 1 0 -0.708510 2.383594 0.146030 11 6 0 -2.041386 -0.776990 -0.552040 12 1 0 -2.119230 -1.169179 -1.574468 13 1 0 -2.903125 -1.169842 -0.002253 14 6 0 -2.041466 0.777080 -0.551625 15 1 0 -2.119671 1.169804 -1.573814 16 1 0 -2.903075 1.169533 -0.001347 17 8 0 1.734680 1.148832 -0.285847 18 8 0 1.734698 -1.148581 -0.285662 19 6 0 2.342883 0.000162 0.290966 20 1 0 -0.555296 -1.290771 2.373179 21 1 0 -0.554545 1.289895 2.373548 22 1 0 3.401063 0.000199 0.018144 23 1 0 2.199505 0.000271 1.375964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513435 0.000000 3 C 2.395846 2.582253 0.000000 4 C 1.335883 2.395843 1.513434 0.000000 5 C 2.492327 1.547893 2.529651 2.877980 0.000000 6 H 3.444998 2.176757 3.302186 3.880473 1.095452 7 C 2.877880 2.529622 1.547926 2.492280 1.550211 8 H 3.880488 3.302323 2.176839 3.445004 2.214019 9 H 3.333828 3.675023 1.093312 2.178486 3.481806 10 H 2.178494 1.093312 3.675024 3.333832 2.175393 11 C 2.872690 2.537137 1.556902 2.485176 2.930868 12 H 3.870136 3.289908 2.187247 3.442880 3.309801 13 H 3.285159 3.285387 2.179937 2.768848 3.938989 14 C 2.485129 1.556942 2.537116 2.872583 2.486230 15 H 3.442890 2.187338 3.290091 3.870164 2.707616 16 H 2.768548 2.179927 3.285142 3.284717 3.448058 17 O 2.987237 2.499816 3.490348 3.463146 1.435794 18 O 3.462684 3.490077 2.499816 2.986942 2.371279 19 C 3.265538 3.337362 3.337615 3.265715 2.315836 20 H 2.151286 3.437420 2.269783 1.086536 3.888722 21 H 1.086537 2.269790 3.437422 2.151285 3.334634 22 H 4.334134 4.328474 4.328678 4.334284 3.164827 23 H 2.901586 3.441814 3.442269 2.901911 2.883339 6 7 8 9 10 6 H 0.000000 7 C 2.214040 0.000000 8 H 2.388006 1.095451 0.000000 9 H 4.197420 2.175445 2.496899 0.000000 10 H 2.496869 3.481763 4.197545 4.767335 0.000000 11 C 3.332316 2.486212 2.719406 2.200946 3.500450 12 H 3.423761 2.707372 2.477800 2.534265 4.191950 13 H 4.395529 3.448068 3.706238 2.512205 4.179142 14 C 2.719236 2.931020 3.332768 3.500420 2.200995 15 H 2.477859 3.310303 3.424639 4.192137 2.534270 16 H 3.706163 3.938996 4.395913 4.178862 2.512325 17 O 2.035973 2.371293 3.103347 4.316787 2.771342 18 O 3.103576 1.435806 2.035998 2.771484 4.316467 19 C 3.110769 2.315878 3.110650 3.875034 3.874630 20 H 4.921557 3.334804 4.249563 2.486292 4.299374 21 H 4.249436 3.888405 4.921387 4.299365 2.486306 22 H 3.736397 3.164836 3.736189 4.752770 4.752423 23 H 3.845949 2.883480 3.845998 3.956677 3.955947 11 12 13 14 15 11 C 0.000000 12 H 1.097830 0.000000 13 H 1.095077 1.756802 0.000000 14 C 1.554070 2.200041 2.198811 0.000000 15 H 2.200036 2.338983 2.925329 1.097825 0.000000 16 H 2.198800 2.925525 2.339375 1.095077 1.756808 17 O 4.247155 4.678284 5.192871 3.803698 4.063905 18 O 3.803663 4.063768 4.646523 4.247155 4.678719 19 C 4.531715 4.975707 5.382889 4.531675 4.975928 20 H 3.321045 4.247892 3.342095 3.878038 4.907184 21 H 3.878373 4.907353 4.148561 3.321227 4.248025 22 H 5.527150 5.863232 6.411880 5.527142 5.863515 23 H 4.722975 5.359490 5.413454 4.722802 5.359504 16 17 18 19 20 16 H 0.000000 17 O 4.646519 0.000000 18 O 5.192632 2.297413 0.000000 19 C 5.382653 1.421994 1.421971 0.000000 20 H 4.147714 4.273882 3.511941 3.794939 0.000000 21 H 3.342186 3.511814 4.272962 3.794160 2.580665 22 H 6.411698 2.046607 2.046648 1.092784 4.781796 23 H 5.412992 2.072890 2.072899 1.094430 3.201586 21 22 23 21 H 0.000000 22 H 4.781013 0.000000 23 H 3.200483 1.813124 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.631083 -0.667668 1.479473 2 6 0 0.730475 -1.291120 0.104004 3 6 0 0.730762 1.291133 0.103522 4 6 0 0.631279 0.668216 1.479224 5 6 0 -0.439110 -0.775156 -0.768822 6 1 0 -0.359305 -1.194174 -1.777817 7 6 0 -0.439059 0.775055 -0.768980 8 1 0 -0.359506 1.193832 -1.778094 9 1 0 0.710209 2.383683 0.138797 10 1 0 0.709675 -2.383652 0.139676 11 6 0 2.038855 0.776794 -0.566024 12 1 0 2.110934 1.168950 -1.588887 13 1 0 2.903734 1.169582 -0.021142 14 6 0 2.038797 -0.777276 -0.565568 15 1 0 2.111168 -1.170033 -1.588175 16 1 0 2.903478 -1.169793 -0.020177 17 8 0 -1.735814 -1.148680 -0.278370 18 8 0 -1.735624 1.148733 -0.278244 19 6 0 -2.340633 0.000058 0.301854 20 1 0 0.569426 1.290782 2.367563 21 1 0 0.568444 -1.289883 2.368003 22 1 0 -3.400343 0.000110 0.035038 23 1 0 -2.191103 -0.000036 1.386022 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0390620 1.1591648 1.0568271 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.1646250699 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.05D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\ENDO product\ENDO product B3LYP optimisation ex 2 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000014 -0.002994 0.000046 Ang= 0.34 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585294294 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0093 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 0.000060744 0.003878630 -0.001277123 2 6 -0.000134596 0.000415656 0.000886341 3 6 -0.000119531 -0.000414247 0.000886416 4 6 0.000015347 -0.003879361 -0.001275028 5 6 0.005316876 0.002319226 0.001585861 6 1 -0.001179039 -0.000419206 -0.000781164 7 6 0.005318067 -0.002315412 0.001598353 8 1 -0.001183579 0.000414739 -0.000779683 9 1 -0.000082237 -0.000379159 -0.000027750 10 1 -0.000085801 0.000378769 -0.000026706 11 6 -0.000747105 -0.001043728 -0.000620948 12 1 0.000553282 0.000227233 0.000033136 13 1 0.000688161 0.000213019 0.000185933 14 6 -0.000737783 0.001047466 -0.000610213 15 1 0.000557909 -0.000224413 0.000032389 16 1 0.000688096 -0.000212729 0.000183641 17 8 -0.003059614 -0.005478102 0.001091233 18 8 -0.003059110 0.005465839 0.001086497 19 6 -0.007208982 0.000013279 -0.008439487 20 1 0.000107279 0.001077106 0.000855066 21 1 0.000072675 -0.001077147 0.000856704 22 1 0.002182666 -0.000003793 0.002027219 23 1 0.002036275 -0.000003664 0.002529314 ------------------------------------------------------------------- Cartesian Forces: Max 0.008439487 RMS 0.002237969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005007327 RMS 0.000912318 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.41D-03 DEPred=-4.14D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3482D-01 Trust test= 1.06D+00 RLast= 3.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00626 0.01176 0.01313 0.01618 Eigenvalues --- 0.01863 0.01959 0.02898 0.03153 0.03704 Eigenvalues --- 0.04214 0.04485 0.04572 0.04869 0.04893 Eigenvalues --- 0.04934 0.05012 0.05472 0.06583 0.07022 Eigenvalues --- 0.07456 0.07570 0.07730 0.07739 0.08341 Eigenvalues --- 0.08369 0.08824 0.09283 0.09746 0.10087 Eigenvalues --- 0.11663 0.12082 0.12381 0.15461 0.16000 Eigenvalues --- 0.16860 0.18495 0.20636 0.23432 0.24212 Eigenvalues --- 0.25525 0.25741 0.27024 0.27412 0.28044 Eigenvalues --- 0.30095 0.31994 0.32901 0.32972 0.33011 Eigenvalues --- 0.33182 0.33194 0.33363 0.33385 0.33848 Eigenvalues --- 0.34373 0.34767 0.35898 0.36219 0.36253 Eigenvalues --- 0.38951 0.39026 0.51770 RFO step: Lambda=-5.03213237D-04 EMin= 3.65856534D-03 Quartic linear search produced a step of 0.17008. Iteration 1 RMS(Cart)= 0.00720426 RMS(Int)= 0.00008173 Iteration 2 RMS(Cart)= 0.00005052 RMS(Int)= 0.00006283 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85998 -0.00047 -0.00033 -0.00166 -0.00202 2.85796 R2 2.52445 0.00256 -0.00176 0.00621 0.00439 2.52884 R3 2.05326 0.00009 0.00270 -0.00140 0.00130 2.05456 R4 2.92509 -0.00012 -0.00176 0.00089 -0.00086 2.92424 R5 2.06606 0.00038 -0.00446 0.00413 -0.00033 2.06573 R6 2.94219 -0.00008 0.00079 -0.00106 -0.00027 2.94192 R7 2.85998 -0.00047 -0.00033 -0.00167 -0.00202 2.85795 R8 2.92516 -0.00013 -0.00175 0.00081 -0.00092 2.92424 R9 2.06606 0.00038 -0.00445 0.00412 -0.00033 2.06573 R10 2.94212 -0.00007 0.00077 -0.00097 -0.00020 2.94192 R11 2.05326 0.00009 0.00270 -0.00140 0.00130 2.05455 R12 2.07010 0.00065 -0.00344 0.00445 0.00102 2.07112 R13 2.92947 0.00009 -0.00276 0.00516 0.00240 2.93188 R14 2.71326 -0.00501 -0.00264 -0.01296 -0.01562 2.69764 R15 2.07010 0.00065 -0.00344 0.00446 0.00102 2.07112 R16 2.71328 -0.00501 -0.00264 -0.01297 -0.01562 2.69766 R17 2.07460 -0.00015 -0.00157 0.00046 -0.00111 2.07349 R18 2.06940 -0.00053 -0.00301 0.00004 -0.00298 2.06642 R19 2.93677 0.00115 0.00240 0.00265 0.00505 2.94181 R20 2.07459 -0.00015 -0.00157 0.00046 -0.00111 2.07348 R21 2.06940 -0.00053 -0.00302 0.00003 -0.00298 2.06641 R22 2.68718 -0.00399 -0.00581 -0.00933 -0.01510 2.67208 R23 2.68714 -0.00398 -0.00579 -0.00933 -0.01508 2.67206 R24 2.06506 0.00161 -0.00173 0.00662 0.00489 2.06995 R25 2.06817 0.00224 -0.00147 0.00868 0.00720 2.07538 A1 1.99519 -0.00003 -0.00100 0.00278 0.00179 1.99697 A2 2.10726 0.00142 0.00512 0.00587 0.01098 2.11824 A3 2.18074 -0.00140 -0.00411 -0.00865 -0.01277 2.16797 A4 1.90238 -0.00002 0.00013 -0.00144 -0.00130 1.90108 A5 1.96140 -0.00001 0.00047 0.00272 0.00317 1.96458 A6 1.88608 0.00029 0.00238 0.00005 0.00243 1.88850 A7 1.91465 0.00035 -0.00214 0.00409 0.00194 1.91659 A8 1.85712 -0.00084 0.00114 -0.00785 -0.00673 1.85040 A9 1.93887 0.00019 -0.00183 0.00172 -0.00011 1.93876 A10 1.90230 -0.00002 0.00016 -0.00147 -0.00129 1.90101 A11 1.96139 -0.00001 0.00047 0.00272 0.00318 1.96457 A12 1.88616 0.00028 0.00235 0.00008 0.00242 1.88858 A13 1.91468 0.00034 -0.00214 0.00404 0.00189 1.91657 A14 1.85711 -0.00084 0.00114 -0.00784 -0.00672 1.85039 A15 1.93885 0.00019 -0.00184 0.00176 -0.00007 1.93878 A16 1.99519 -0.00003 -0.00100 0.00278 0.00178 1.99697 A17 2.18074 -0.00140 -0.00411 -0.00865 -0.01277 2.16797 A18 2.10725 0.00143 0.00512 0.00588 0.01099 2.11824 A19 1.91434 -0.00037 -0.00697 0.00033 -0.00692 1.90742 A20 1.91067 0.00037 -0.00061 0.00247 0.00185 1.91251 A21 1.98566 0.00006 0.00614 -0.00588 0.00025 1.98592 A22 1.96320 -0.00019 -0.00527 -0.00192 -0.00742 1.95578 A23 1.85554 0.00078 0.00720 0.00748 0.01483 1.87037 A24 1.83404 -0.00066 0.00039 -0.00269 -0.00235 1.83169 A25 1.91067 0.00037 -0.00059 0.00246 0.00185 1.91252 A26 1.91442 -0.00037 -0.00699 0.00029 -0.00698 1.90743 A27 1.98562 0.00006 0.00616 -0.00592 0.00024 1.98586 A28 1.96317 -0.00019 -0.00527 -0.00188 -0.00739 1.95578 A29 1.83402 -0.00065 0.00038 -0.00264 -0.00232 1.83170 A30 1.85556 0.00078 0.00719 0.00749 0.01484 1.87040 A31 1.91542 -0.00019 -0.00179 -0.00205 -0.00385 1.91157 A32 1.90826 -0.00025 0.00028 -0.00363 -0.00334 1.90492 A33 1.90732 0.00017 -0.00185 0.00313 0.00128 1.90859 A34 1.85836 0.00030 0.00088 0.00496 0.00583 1.86419 A35 1.93637 -0.00003 0.00035 -0.00149 -0.00116 1.93521 A36 1.93753 -0.00001 0.00221 -0.00103 0.00117 1.93870 A37 1.90730 0.00017 -0.00183 0.00312 0.00129 1.90859 A38 1.91550 -0.00020 -0.00180 -0.00209 -0.00390 1.91159 A39 1.90820 -0.00025 0.00029 -0.00363 -0.00333 1.90487 A40 1.93637 -0.00003 0.00033 -0.00145 -0.00114 1.93523 A41 1.93751 -0.00001 0.00221 -0.00103 0.00117 1.93869 A42 1.85837 0.00031 0.00087 0.00497 0.00583 1.86421 A43 1.88951 0.00054 -0.00181 0.00380 0.00204 1.89156 A44 1.88957 0.00054 -0.00181 0.00376 0.00200 1.89158 A45 1.88089 0.00031 0.00449 -0.00030 0.00411 1.88500 A46 1.88901 0.00064 0.00276 0.00635 0.00892 1.89793 A47 1.92413 0.00047 0.00146 0.00394 0.00531 1.92945 A48 1.88909 0.00063 0.00278 0.00627 0.00886 1.89796 A49 1.92417 0.00046 0.00147 0.00386 0.00525 1.92942 A50 1.95451 -0.00240 -0.01196 -0.01939 -0.03133 1.92318 D1 -0.99749 0.00045 -0.00149 0.00426 0.00277 -0.99472 D2 -3.12376 0.00003 0.00083 -0.00173 -0.00088 -3.12464 D3 1.01391 -0.00041 0.00117 -0.00572 -0.00455 1.00936 D4 2.14593 0.00043 -0.00096 0.00315 0.00219 2.14811 D5 0.01965 0.00001 0.00136 -0.00284 -0.00146 0.01819 D6 -2.12587 -0.00043 0.00170 -0.00683 -0.00513 -2.13100 D7 0.00007 0.00000 0.00014 -0.00027 -0.00013 -0.00006 D8 -3.13901 -0.00003 0.00037 -0.00159 -0.00122 -3.14023 D9 3.13975 0.00002 -0.00042 0.00091 0.00050 3.14025 D10 0.00068 -0.00001 -0.00019 -0.00041 -0.00059 0.00009 D11 3.10936 -0.00044 -0.01064 -0.00467 -0.01519 3.09417 D12 0.94746 -0.00020 0.00158 -0.00414 -0.00257 0.94490 D13 -1.09831 0.00034 -0.00224 0.00124 -0.00101 -1.09933 D14 -1.01946 -0.00024 -0.01136 0.00043 -0.01083 -1.03029 D15 3.10183 0.00000 0.00086 0.00096 0.00179 3.10362 D16 1.05605 0.00053 -0.00297 0.00634 0.00334 1.05940 D17 1.07937 -0.00031 -0.01407 0.00013 -0.01384 1.06553 D18 -1.08253 -0.00008 -0.00185 0.00067 -0.00122 -1.08375 D19 -3.12831 0.00046 -0.00568 0.00605 0.00034 -3.12797 D20 -0.96083 0.00026 -0.00085 0.00556 0.00470 -0.95612 D21 -3.08785 0.00032 0.00111 0.00668 0.00776 -3.08009 D22 1.16301 0.00020 0.00091 0.00397 0.00486 1.16787 D23 1.08007 -0.00006 0.00103 -0.00013 0.00093 1.08100 D24 -1.04696 0.00000 0.00298 0.00099 0.00399 -1.04296 D25 -3.07928 -0.00012 0.00279 -0.00172 0.00109 -3.07819 D26 -3.12001 -0.00004 -0.00189 0.00099 -0.00087 -3.12088 D27 1.03615 0.00001 0.00007 0.00212 0.00219 1.03834 D28 -0.99617 -0.00010 -0.00013 -0.00059 -0.00071 -0.99688 D29 0.99744 -0.00044 0.00128 -0.00386 -0.00259 0.99485 D30 -2.14656 -0.00041 0.00105 -0.00263 -0.00157 -2.14813 D31 3.12369 -0.00003 -0.00101 0.00203 0.00101 3.12469 D32 -0.02031 0.00000 -0.00123 0.00327 0.00203 -0.01828 D33 -1.01395 0.00041 -0.00138 0.00611 0.00472 -1.00923 D34 2.12524 0.00044 -0.00161 0.00734 0.00574 2.13098 D35 -0.94774 0.00020 -0.00157 0.00422 0.00267 -0.94508 D36 -3.10966 0.00044 0.01065 0.00475 0.01528 -3.09437 D37 1.09797 -0.00033 0.00226 -0.00113 0.00115 1.09912 D38 -3.10206 0.00000 -0.00087 -0.00083 -0.00167 -3.10373 D39 1.01921 0.00024 0.01135 -0.00030 0.01095 1.03016 D40 -1.05635 -0.00053 0.00296 -0.00618 -0.00319 -1.05953 D41 1.08231 0.00008 0.00184 -0.00056 0.00131 1.08362 D42 -1.07961 0.00031 0.01406 -0.00003 0.01393 -1.06568 D43 3.12802 -0.00046 0.00567 -0.00591 -0.00020 3.12782 D44 3.08749 -0.00032 -0.00107 -0.00659 -0.00763 3.07987 D45 -1.16339 -0.00020 -0.00087 -0.00386 -0.00471 -1.16810 D46 0.96051 -0.00026 0.00087 -0.00545 -0.00457 0.95594 D47 1.04666 0.00000 -0.00297 -0.00088 -0.00387 1.04279 D48 3.07896 0.00012 -0.00277 0.00185 -0.00095 3.07801 D49 -1.08033 0.00006 -0.00103 0.00026 -0.00081 -1.08114 D50 -1.03647 -0.00001 -0.00006 -0.00197 -0.00203 -1.03850 D51 0.99583 0.00010 0.00014 0.00076 0.00088 0.99671 D52 3.11973 0.00005 0.00188 -0.00083 0.00102 3.12075 D53 0.00020 0.00000 0.00002 -0.00011 -0.00010 0.00011 D54 2.13321 -0.00034 -0.01344 0.00073 -0.01264 2.12056 D55 -2.13867 0.00011 -0.00720 0.00717 -0.00002 -2.13869 D56 -2.13273 0.00034 0.01346 -0.00099 0.01240 -2.12032 D57 0.00028 0.00000 0.00001 -0.00015 -0.00014 0.00013 D58 2.01158 0.00045 0.00625 0.00629 0.01248 2.02407 D59 2.13915 -0.00011 0.00721 -0.00737 -0.00018 2.13896 D60 -2.01103 -0.00045 -0.00625 -0.00653 -0.01273 -2.02376 D61 0.00027 0.00000 -0.00001 -0.00009 -0.00010 0.00017 D62 1.84374 0.00018 0.00530 0.00032 0.00563 1.84937 D63 -2.33067 0.00030 0.00492 0.00233 0.00739 -2.32328 D64 -0.24600 0.00013 0.00246 0.00237 0.00478 -0.24122 D65 -1.84414 -0.00019 -0.00531 -0.00017 -0.00549 -1.84962 D66 0.24556 -0.00013 -0.00244 -0.00222 -0.00461 0.24095 D67 2.33019 -0.00030 -0.00491 -0.00211 -0.00717 2.32302 D68 0.00022 0.00000 0.00001 -0.00012 -0.00011 0.00011 D69 2.11462 -0.00015 -0.00325 -0.00161 -0.00486 2.10976 D70 -2.10581 0.00020 -0.00057 0.00301 0.00245 -2.10336 D71 -2.11408 0.00015 0.00327 0.00132 0.00459 -2.10950 D72 0.00031 0.00000 0.00000 -0.00016 -0.00016 0.00016 D73 2.06307 0.00035 0.00268 0.00446 0.00715 2.07022 D74 2.10635 -0.00020 0.00057 -0.00325 -0.00270 2.10366 D75 -2.06243 -0.00036 -0.00270 -0.00474 -0.00745 -2.06988 D76 0.00032 0.00000 -0.00001 -0.00012 -0.00014 0.00018 D77 0.41005 -0.00006 -0.00292 -0.00378 -0.00668 0.40336 D78 2.44934 0.00118 0.00393 0.00678 0.01082 2.46016 D79 -1.69072 -0.00108 -0.00816 -0.01061 -0.01883 -1.70955 D80 -0.40987 0.00006 0.00291 0.00372 0.00662 -0.40325 D81 -2.44911 -0.00119 -0.00393 -0.00688 -0.01092 -2.46003 D82 1.69087 0.00109 0.00815 0.01061 0.01881 1.70968 Item Value Threshold Converged? Maximum Force 0.005007 0.000450 NO RMS Force 0.000912 0.000300 NO Maximum Displacement 0.029322 0.001800 NO RMS Displacement 0.007218 0.001200 NO Predicted change in Energy=-3.548908D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.622415 0.668839 1.486725 2 6 0 -0.729239 1.294258 0.113884 3 6 0 -0.729219 -1.294349 0.113475 4 6 0 -0.622359 -0.669365 1.486509 5 6 0 0.433634 0.775846 -0.765633 6 1 0 0.334346 1.187539 -1.776495 7 6 0 0.433699 -0.775637 -0.765801 8 1 0 0.334583 -1.187124 -1.776764 9 1 0 -0.709422 -2.386786 0.147224 10 1 0 -0.709483 2.386685 0.147975 11 6 0 -2.036838 -0.778321 -0.555449 12 1 0 -2.104321 -1.169166 -1.578496 13 1 0 -2.898513 -1.171757 -0.009126 14 6 0 -2.036898 0.778419 -0.555115 15 1 0 -2.104570 1.169715 -1.577975 16 1 0 -2.898505 1.171543 -0.008463 17 8 0 1.726737 1.144072 -0.285907 18 8 0 1.726758 -1.143867 -0.285934 19 6 0 2.334265 0.000095 0.281221 20 1 0 -0.553831 -1.280864 2.382850 21 1 0 -0.553860 1.280054 2.383258 22 1 0 3.397899 0.000120 0.019452 23 1 0 2.212535 0.000062 1.372696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512367 0.000000 3 C 2.398193 2.588607 0.000000 4 C 1.338204 2.398195 1.512365 0.000000 5 C 2.489940 1.547441 2.531948 2.876785 0.000000 6 H 3.439920 2.171667 3.295895 3.874348 1.095989 7 C 2.876762 2.531943 1.547439 2.489870 1.551482 8 H 3.874378 3.295986 2.171676 3.439878 2.210305 9 H 3.337465 3.681248 1.093137 2.179632 3.484555 10 H 2.179638 1.093137 3.681248 3.337469 2.176281 11 C 2.874950 2.540356 1.556796 2.486406 2.926233 12 H 3.869094 3.289903 2.183883 3.440969 3.299247 13 H 3.287246 3.286657 2.176212 2.769512 3.933021 14 C 2.486338 1.556798 2.540355 2.874931 2.479486 15 H 3.440937 2.183903 3.290016 3.869137 2.693976 16 H 2.769275 2.176176 3.286532 3.287054 3.439917 17 O 2.981038 2.492831 3.483837 3.456626 1.427531 18 O 3.456419 3.483709 2.492788 2.980781 2.363806 19 C 3.262271 3.329852 3.329963 3.262287 2.304364 20 H 2.146878 3.436602 2.276183 1.087224 3.888198 21 H 1.087224 2.276185 3.436600 2.146878 3.338396 22 H 4.331628 4.326312 4.326384 4.331621 3.163065 23 H 2.914997 3.451606 3.451819 2.915083 2.887694 6 7 8 9 10 6 H 0.000000 7 C 2.210302 0.000000 8 H 2.374663 1.095989 0.000000 9 H 4.191175 2.176268 2.496170 0.000000 10 H 2.496221 3.484556 4.191277 4.773470 0.000000 11 C 3.313318 2.479478 2.698586 2.200668 3.503418 12 H 3.397111 2.693861 2.447016 2.531097 4.191700 13 H 4.375071 3.439928 3.684792 2.508557 4.180794 14 C 2.698509 2.926317 3.313564 3.503426 2.200655 15 H 2.447047 3.299520 3.397598 4.191831 2.531045 16 H 3.684769 3.933021 4.375278 4.180673 2.508557 17 O 2.040219 2.363795 3.097615 4.311546 2.769026 18 O 3.097747 1.427538 2.040244 2.769016 4.311419 19 C 3.105462 2.304379 3.105401 3.870295 3.870138 20 H 4.917523 3.338334 4.254463 2.499059 4.297651 21 H 4.254530 3.888150 4.917528 4.297646 2.499068 22 H 3.744429 3.163053 3.744308 4.752235 4.752136 23 H 3.854231 2.887756 3.854246 3.966946 3.966622 11 12 13 14 15 11 C 0.000000 12 H 1.097241 0.000000 13 H 1.093501 1.758883 0.000000 14 C 1.556740 2.201123 2.200834 0.000000 15 H 2.201134 2.338881 2.928160 1.097240 0.000000 16 H 2.200826 2.928250 2.343300 1.093500 1.758893 17 O 4.234707 4.658204 5.180020 3.790926 4.043391 18 O 3.790899 4.043331 4.633630 4.234707 4.658444 19 C 4.518018 4.952451 5.370242 4.517998 4.952562 20 H 3.329484 4.255439 3.351267 3.882238 4.908998 21 H 3.882284 4.908982 4.151178 3.329426 4.255378 22 H 5.520222 5.847658 6.404601 5.520226 5.847811 23 H 4.730835 5.358347 5.422675 4.730748 5.358352 16 17 18 19 20 16 H 0.000000 17 O 4.633637 0.000000 18 O 5.179881 2.287938 0.000000 19 C 5.370110 1.414004 1.413993 0.000000 20 H 4.150925 4.266564 3.513155 3.794575 0.000000 21 H 3.351039 3.513412 4.266286 3.794486 2.560918 22 H 6.404507 2.048085 2.048092 1.095373 4.779408 23 H 5.422425 2.072612 2.072584 1.098242 3.211536 21 22 23 21 H 0.000000 22 H 4.779353 0.000000 23 H 3.211317 1.798988 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.629972 -0.668927 1.480775 2 6 0 0.728867 -1.294291 0.107315 3 6 0 0.728960 1.294316 0.107018 4 6 0 0.629974 0.669277 1.480617 5 6 0 -0.439023 -0.775788 -0.765474 6 1 0 -0.345572 -1.187442 -1.776909 7 6 0 -0.439021 0.775694 -0.765575 8 1 0 -0.345705 1.187221 -1.777073 9 1 0 0.709407 2.386752 0.140928 10 1 0 0.709258 -2.386718 0.141472 11 6 0 2.032686 0.778259 -0.569441 12 1 0 2.094300 1.169146 -1.592842 13 1 0 2.897508 1.171633 -0.028068 14 6 0 2.032678 -0.778481 -0.569174 15 1 0 2.094446 -1.169735 -1.592424 16 1 0 2.897398 -1.171667 -0.027506 17 8 0 -1.729362 -1.143978 -0.278333 18 8 0 -1.729280 1.143961 -0.278260 19 6 0 -2.333565 0.000002 0.292332 20 1 0 0.566631 1.280740 2.377364 21 1 0 0.566549 -1.280178 2.377662 22 1 0 -3.398688 0.000035 0.036686 23 1 0 -2.205558 -0.000019 1.383088 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0387892 1.1641460 1.0614154 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1249665183 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\ENDO product\ENDO product B3LYP optimisation ex 2 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000030 0.000100 -0.000021 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585670232 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0092 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 -0.000135729 0.001022747 -0.000227805 2 6 -0.000290020 -0.000614036 0.000756017 3 6 -0.000279100 0.000613596 0.000755250 4 6 -0.000159681 -0.001022618 -0.000225783 5 6 0.001300769 0.001184804 0.000411267 6 1 0.000097208 0.000152042 -0.000568076 7 6 0.001301635 -0.001187411 0.000412940 8 1 0.000098156 -0.000151704 -0.000569689 9 1 0.000007215 -0.000478966 0.000034339 10 1 0.000009095 0.000479259 0.000034757 11 6 0.000019673 0.000308477 -0.000033258 12 1 -0.000016530 0.000057607 -0.000161744 13 1 -0.000453015 0.000083072 0.000174467 14 6 0.000020409 -0.000307789 -0.000032707 15 1 -0.000016927 -0.000058176 -0.000162712 16 1 -0.000455112 -0.000082609 0.000172158 17 8 -0.001064795 -0.000980124 -0.000129749 18 8 -0.001067753 0.000975766 -0.000138376 19 6 0.000212904 0.000003919 -0.000789908 20 1 0.000027586 0.000409987 -0.000178297 21 1 0.000024975 -0.000409607 -0.000178177 22 1 0.000700163 0.000000114 -0.000116594 23 1 0.000118871 0.000001650 0.000761679 ------------------------------------------------------------------- Cartesian Forces: Max 0.001301635 RMS 0.000526673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000827285 RMS 0.000252870 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.76D-04 DEPred=-3.55D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.60D-02 DXNew= 8.4853D-01 2.5788D-01 Trust test= 1.06D+00 RLast= 8.60D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01162 0.01266 0.01619 Eigenvalues --- 0.01842 0.01963 0.02917 0.03162 0.03711 Eigenvalues --- 0.04252 0.04478 0.04625 0.04843 0.04889 Eigenvalues --- 0.04941 0.05010 0.05486 0.06542 0.06946 Eigenvalues --- 0.07468 0.07569 0.07740 0.07809 0.08298 Eigenvalues --- 0.08388 0.08822 0.09079 0.09861 0.10129 Eigenvalues --- 0.11742 0.12148 0.12374 0.14949 0.16000 Eigenvalues --- 0.16847 0.18517 0.20498 0.23416 0.24220 Eigenvalues --- 0.25536 0.25593 0.27283 0.27640 0.28059 Eigenvalues --- 0.30077 0.32554 0.32901 0.33011 0.33084 Eigenvalues --- 0.33181 0.33194 0.33360 0.33385 0.33847 Eigenvalues --- 0.34065 0.35483 0.35892 0.36219 0.36474 Eigenvalues --- 0.37855 0.39038 0.51518 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.18599202D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07716 -0.07716 Iteration 1 RMS(Cart)= 0.00576262 RMS(Int)= 0.00002456 Iteration 2 RMS(Cart)= 0.00002902 RMS(Int)= 0.00000552 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85796 -0.00049 -0.00016 -0.00168 -0.00184 2.85612 R2 2.52884 0.00034 0.00034 0.00047 0.00081 2.52965 R3 2.05456 -0.00038 0.00010 -0.00093 -0.00083 2.05373 R4 2.92424 0.00083 -0.00007 0.00323 0.00317 2.92741 R5 2.06573 0.00048 -0.00003 0.00124 0.00122 2.06695 R6 2.94192 0.00045 -0.00002 0.00167 0.00165 2.94357 R7 2.85795 -0.00049 -0.00016 -0.00168 -0.00184 2.85612 R8 2.92424 0.00083 -0.00007 0.00325 0.00318 2.92742 R9 2.06573 0.00048 -0.00003 0.00124 0.00122 2.06695 R10 2.94192 0.00045 -0.00002 0.00165 0.00164 2.94356 R11 2.05455 -0.00038 0.00010 -0.00093 -0.00083 2.05373 R12 2.07112 0.00057 0.00008 0.00159 0.00167 2.07279 R13 2.93188 0.00063 0.00019 0.00271 0.00289 2.93477 R14 2.69764 -0.00074 -0.00121 -0.00202 -0.00323 2.69441 R15 2.07112 0.00057 0.00008 0.00159 0.00167 2.07279 R16 2.69766 -0.00074 -0.00121 -0.00203 -0.00323 2.69442 R17 2.07349 0.00013 -0.00009 0.00032 0.00024 2.07372 R18 2.06642 0.00041 -0.00023 0.00114 0.00091 2.06733 R19 2.94181 -0.00027 0.00039 -0.00133 -0.00094 2.94088 R20 2.07348 0.00013 -0.00009 0.00033 0.00024 2.07372 R21 2.06641 0.00041 -0.00023 0.00115 0.00092 2.06733 R22 2.67208 -0.00007 -0.00116 -0.00042 -0.00158 2.67050 R23 2.67206 -0.00006 -0.00116 -0.00040 -0.00156 2.67050 R24 2.06995 0.00071 0.00038 0.00204 0.00242 2.07238 R25 2.07538 0.00075 0.00056 0.00217 0.00272 2.07810 A1 1.99697 0.00007 0.00014 0.00009 0.00023 1.99720 A2 2.11824 0.00021 0.00085 0.00179 0.00263 2.12087 A3 2.16797 -0.00028 -0.00099 -0.00188 -0.00286 2.16511 A4 1.90108 0.00009 -0.00010 0.00035 0.00026 1.90134 A5 1.96458 0.00001 0.00024 -0.00037 -0.00012 1.96445 A6 1.88850 -0.00016 0.00019 -0.00051 -0.00032 1.88818 A7 1.91659 -0.00010 0.00015 -0.00035 -0.00020 1.91638 A8 1.85040 0.00011 -0.00052 0.00117 0.00065 1.85105 A9 1.93876 0.00006 -0.00001 -0.00019 -0.00020 1.93856 A10 1.90101 0.00010 -0.00010 0.00042 0.00032 1.90133 A11 1.96457 0.00001 0.00025 -0.00036 -0.00012 1.96445 A12 1.88858 -0.00017 0.00019 -0.00058 -0.00039 1.88819 A13 1.91657 -0.00010 0.00015 -0.00034 -0.00019 1.91638 A14 1.85039 0.00011 -0.00052 0.00117 0.00065 1.85105 A15 1.93878 0.00006 -0.00001 -0.00021 -0.00022 1.93856 A16 1.99697 0.00007 0.00014 0.00009 0.00023 1.99720 A17 2.16797 -0.00028 -0.00099 -0.00188 -0.00286 2.16511 A18 2.11824 0.00021 0.00085 0.00179 0.00264 2.12087 A19 1.90742 0.00001 -0.00053 0.00032 -0.00022 1.90720 A20 1.91251 -0.00016 0.00014 -0.00097 -0.00082 1.91169 A21 1.98592 0.00043 0.00002 0.00311 0.00313 1.98905 A22 1.95578 0.00007 -0.00057 -0.00078 -0.00135 1.95442 A23 1.87037 -0.00010 0.00114 -0.00094 0.00020 1.87058 A24 1.83169 -0.00025 -0.00018 -0.00076 -0.00095 1.83074 A25 1.91252 -0.00016 0.00014 -0.00096 -0.00082 1.91170 A26 1.90743 0.00001 -0.00054 0.00033 -0.00022 1.90722 A27 1.98586 0.00043 0.00002 0.00313 0.00316 1.98901 A28 1.95578 0.00007 -0.00057 -0.00080 -0.00137 1.95442 A29 1.83170 -0.00025 -0.00018 -0.00077 -0.00096 1.83074 A30 1.87040 -0.00010 0.00114 -0.00096 0.00019 1.87059 A31 1.91157 0.00001 -0.00030 0.00047 0.00017 1.91174 A32 1.90492 0.00016 -0.00026 0.00206 0.00181 1.90672 A33 1.90859 0.00005 0.00010 -0.00004 0.00006 1.90865 A34 1.86419 0.00004 0.00045 0.00048 0.00093 1.86512 A35 1.93521 -0.00003 -0.00009 -0.00093 -0.00102 1.93419 A36 1.93870 -0.00022 0.00009 -0.00196 -0.00187 1.93683 A37 1.90859 0.00005 0.00010 -0.00004 0.00006 1.90865 A38 1.91159 0.00001 -0.00030 0.00046 0.00016 1.91175 A39 1.90487 0.00016 -0.00026 0.00209 0.00183 1.90670 A40 1.93523 -0.00003 -0.00009 -0.00095 -0.00104 1.93419 A41 1.93869 -0.00022 0.00009 -0.00195 -0.00186 1.93683 A42 1.86421 0.00004 0.00045 0.00047 0.00091 1.86512 A43 1.89156 0.00061 0.00016 0.00435 0.00448 1.89603 A44 1.89158 0.00061 0.00015 0.00435 0.00447 1.89605 A45 1.88500 -0.00061 0.00032 -0.00105 -0.00076 1.88424 A46 1.89793 0.00026 0.00069 0.00126 0.00195 1.89988 A47 1.92945 0.00011 0.00041 0.00007 0.00049 1.92994 A48 1.89796 0.00026 0.00068 0.00127 0.00195 1.89991 A49 1.92942 0.00011 0.00040 0.00010 0.00051 1.92993 A50 1.92318 -0.00014 -0.00242 -0.00160 -0.00402 1.91916 D1 -0.99472 -0.00008 0.00021 -0.00102 -0.00081 -0.99552 D2 -3.12464 -0.00003 -0.00007 -0.00058 -0.00065 -3.12529 D3 1.00936 0.00000 -0.00035 0.00027 -0.00008 1.00928 D4 2.14811 -0.00007 0.00017 -0.00219 -0.00203 2.14609 D5 0.01819 -0.00002 -0.00011 -0.00175 -0.00187 0.01632 D6 -2.13100 0.00002 -0.00040 -0.00090 -0.00130 -2.13229 D7 -0.00006 0.00000 -0.00001 0.00016 0.00015 0.00008 D8 -3.14023 0.00001 -0.00009 -0.00132 -0.00141 3.14155 D9 3.14025 -0.00001 0.00004 0.00137 0.00141 -3.14153 D10 0.00009 0.00000 -0.00005 -0.00010 -0.00015 -0.00006 D11 3.09417 -0.00006 -0.00117 -0.00108 -0.00225 3.09192 D12 0.94490 -0.00005 -0.00020 0.00031 0.00011 0.94501 D13 -1.09933 0.00010 -0.00008 -0.00002 -0.00009 -1.09942 D14 -1.03029 -0.00005 -0.00084 -0.00153 -0.00237 -1.03266 D15 3.10362 -0.00004 0.00014 -0.00014 0.00000 3.10362 D16 1.05940 0.00012 0.00026 -0.00047 -0.00021 1.05919 D17 1.06553 0.00003 -0.00107 -0.00127 -0.00234 1.06319 D18 -1.08375 0.00004 -0.00009 0.00012 0.00002 -1.08372 D19 -3.12797 0.00019 0.00003 -0.00021 -0.00018 -3.12815 D20 -0.95612 0.00002 0.00036 -0.00023 0.00013 -0.95599 D21 -3.08009 0.00002 0.00060 0.00067 0.00127 -3.07882 D22 1.16787 -0.00012 0.00038 -0.00134 -0.00097 1.16690 D23 1.08100 0.00010 0.00007 0.00053 0.00060 1.08160 D24 -1.04296 0.00010 0.00031 0.00144 0.00175 -1.04122 D25 -3.07819 -0.00004 0.00008 -0.00058 -0.00049 -3.07868 D26 -3.12088 0.00008 -0.00007 0.00070 0.00064 -3.12024 D27 1.03834 0.00008 0.00017 0.00161 0.00178 1.04012 D28 -0.99688 -0.00006 -0.00005 -0.00040 -0.00046 -0.99734 D29 0.99485 0.00008 -0.00020 0.00078 0.00058 0.99542 D30 -2.14813 0.00007 -0.00012 0.00220 0.00208 -2.14604 D31 3.12469 0.00003 0.00008 0.00041 0.00048 3.12518 D32 -0.01828 0.00002 0.00016 0.00183 0.00199 -0.01629 D33 -1.00923 -0.00001 0.00036 -0.00052 -0.00015 -1.00938 D34 2.13098 -0.00002 0.00044 0.00091 0.00135 2.13234 D35 -0.94508 0.00005 0.00021 -0.00024 -0.00003 -0.94511 D36 -3.09437 0.00006 0.00118 0.00116 0.00234 -3.09203 D37 1.09912 -0.00010 0.00009 0.00010 0.00018 1.09930 D38 -3.10373 0.00004 -0.00013 0.00015 0.00003 -3.10371 D39 1.03016 0.00005 0.00084 0.00156 0.00240 1.03255 D40 -1.05953 -0.00012 -0.00025 0.00049 0.00024 -1.05929 D41 1.08362 -0.00004 0.00010 -0.00010 0.00001 1.08363 D42 -1.06568 -0.00003 0.00107 0.00131 0.00238 -1.06330 D43 3.12782 -0.00019 -0.00002 0.00024 0.00022 3.12804 D44 3.07987 -0.00002 -0.00059 -0.00057 -0.00116 3.07871 D45 -1.16810 0.00012 -0.00036 0.00145 0.00109 -1.16702 D46 0.95594 -0.00001 -0.00035 0.00031 -0.00004 0.95590 D47 1.04279 -0.00010 -0.00030 -0.00138 -0.00167 1.04112 D48 3.07801 0.00004 -0.00007 0.00064 0.00057 3.07858 D49 -1.08114 -0.00010 -0.00006 -0.00049 -0.00056 -1.08169 D50 -1.03850 -0.00008 -0.00016 -0.00156 -0.00172 -1.04022 D51 0.99671 0.00006 0.00007 0.00046 0.00053 0.99724 D52 3.12075 -0.00008 0.00008 -0.00068 -0.00060 3.12015 D53 0.00011 0.00000 -0.00001 -0.00002 -0.00002 0.00008 D54 2.12056 -0.00005 -0.00098 -0.00080 -0.00177 2.11879 D55 -2.13869 -0.00028 0.00000 -0.00277 -0.00278 -2.14146 D56 -2.12032 0.00005 0.00096 0.00077 0.00172 -2.11860 D57 0.00013 0.00000 -0.00001 -0.00001 -0.00003 0.00011 D58 2.02407 -0.00023 0.00096 -0.00199 -0.00103 2.02304 D59 2.13896 0.00028 -0.00001 0.00271 0.00270 2.14167 D60 -2.02376 0.00023 -0.00098 0.00193 0.00095 -2.02281 D61 0.00017 0.00000 -0.00001 -0.00004 -0.00005 0.00012 D62 1.84937 -0.00004 0.00043 0.00753 0.00797 1.85734 D63 -2.32328 0.00017 0.00057 0.00922 0.00980 -2.31348 D64 -0.24122 0.00007 0.00037 0.00748 0.00786 -0.23336 D65 -1.84962 0.00005 -0.00042 -0.00748 -0.00791 -1.85753 D66 0.24095 -0.00007 -0.00036 -0.00741 -0.00778 0.23317 D67 2.32302 -0.00017 -0.00055 -0.00918 -0.00974 2.31328 D68 0.00011 0.00000 -0.00001 -0.00002 -0.00003 0.00008 D69 2.10976 0.00002 -0.00037 -0.00008 -0.00045 2.10931 D70 -2.10336 -0.00009 0.00019 -0.00137 -0.00118 -2.10454 D71 -2.10950 -0.00002 0.00035 0.00002 0.00037 -2.10913 D72 0.00016 0.00000 -0.00001 -0.00004 -0.00005 0.00011 D73 2.07022 -0.00011 0.00055 -0.00133 -0.00078 2.06944 D74 2.10366 0.00009 -0.00021 0.00128 0.00107 2.10473 D75 -2.06988 0.00011 -0.00057 0.00122 0.00065 -2.06923 D76 0.00018 0.00000 -0.00001 -0.00007 -0.00008 0.00011 D77 0.40336 -0.00028 -0.00052 -0.01316 -0.01367 0.38969 D78 2.46016 -0.00016 0.00084 -0.01155 -0.01071 2.44945 D79 -1.70955 -0.00009 -0.00145 -0.01267 -0.01412 -1.72367 D80 -0.40325 0.00028 0.00051 0.01313 0.01364 -0.38961 D81 -2.46003 0.00016 -0.00084 0.01152 0.01067 -2.44936 D82 1.70968 0.00009 0.00145 0.01262 0.01407 1.72375 Item Value Threshold Converged? Maximum Force 0.000827 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.045602 0.001800 NO RMS Displacement 0.005762 0.001200 NO Predicted change in Energy=-3.075158D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628517 0.669053 1.488067 2 6 0 -0.731709 1.294385 0.115980 3 6 0 -0.731679 -1.294475 0.115570 4 6 0 -0.628560 -0.669578 1.487859 5 6 0 0.435162 0.776622 -0.761570 6 1 0 0.336736 1.187283 -1.773893 7 6 0 0.435224 -0.776390 -0.761757 8 1 0 0.336940 -1.186809 -1.774194 9 1 0 -0.712499 -2.387552 0.149817 10 1 0 -0.712569 2.387452 0.150572 11 6 0 -2.038423 -0.778083 -0.556794 12 1 0 -2.103125 -1.167942 -1.580532 13 1 0 -2.902982 -1.169775 -0.012810 14 6 0 -2.038477 0.778161 -0.556485 15 1 0 -2.103314 1.168419 -1.580061 16 1 0 -2.903005 1.169574 -0.012252 17 8 0 1.727044 1.143089 -0.282286 18 8 0 1.727082 -1.142871 -0.282406 19 6 0 2.342475 0.000091 0.276140 20 1 0 -0.561001 -1.278254 2.385662 21 1 0 -0.560976 1.277447 2.386064 22 1 0 3.404493 0.000137 0.002701 23 1 0 2.236667 0.000028 1.370720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511394 0.000000 3 C 2.397881 2.588860 0.000000 4 C 1.338631 2.397883 1.511393 0.000000 5 C 2.490753 1.549116 2.533838 2.878008 0.000000 6 H 3.441027 2.173630 3.297076 3.875405 1.096872 7 C 2.877944 2.533824 1.549122 2.490747 1.553013 8 H 3.875394 3.297134 2.173649 3.441034 2.211361 9 H 3.337784 3.682143 1.093782 2.179183 3.487083 10 H 2.179186 1.093782 3.682143 3.337787 2.178086 11 C 2.874629 2.540718 1.557662 2.485979 2.928765 12 H 3.868504 3.289679 2.184865 3.440601 3.300747 13 H 3.287417 3.286806 2.178666 2.770415 3.936027 14 C 2.485977 1.557671 2.540708 2.874571 2.482126 15 H 3.440611 2.184885 3.289741 3.868497 2.695792 16 H 2.770338 2.178657 3.286721 3.287235 3.443726 17 O 2.984548 2.495391 3.485015 3.459486 1.425823 18 O 3.459262 3.484908 2.495371 2.984442 2.362861 19 C 3.277663 3.339380 3.339477 3.277769 2.306011 20 H 2.145283 3.434977 2.276557 1.086785 3.888435 21 H 1.086785 2.276558 3.434976 2.145284 3.339268 22 H 4.349590 4.335445 4.335514 4.349682 3.162905 23 H 2.944596 3.472893 3.473070 2.944761 2.897443 6 7 8 9 10 6 H 0.000000 7 C 2.211365 0.000000 8 H 2.374092 1.096874 0.000000 9 H 4.192971 2.178090 2.498985 0.000000 10 H 2.499002 3.487072 4.193034 4.775004 0.000000 11 C 3.314419 2.482124 2.700272 2.201763 3.504121 12 H 3.396674 2.695722 2.447811 2.532863 4.191801 13 H 4.376404 3.443732 3.687798 2.511502 4.180726 14 C 2.700204 2.928816 3.314593 3.504114 2.201767 15 H 2.447810 3.300921 3.397003 4.191870 2.532845 16 H 3.687766 3.936027 4.376554 4.180638 2.511523 17 O 2.039559 2.362857 3.096225 4.313179 2.772637 18 O 3.096323 1.425827 2.039573 2.772652 4.313067 19 C 3.104038 2.306027 3.103993 3.879389 3.879246 20 H 4.917999 3.339248 4.256650 2.500500 4.296045 21 H 4.256672 3.888372 4.917983 4.296042 2.500503 22 H 3.738548 3.162902 3.738460 4.761546 4.761443 23 H 3.861075 2.897495 3.861091 3.986066 3.985792 11 12 13 14 15 11 C 0.000000 12 H 1.097368 0.000000 13 H 1.093985 1.759979 0.000000 14 C 1.556244 2.200039 2.199410 0.000000 15 H 2.200036 2.336362 2.926243 1.097367 0.000000 16 H 2.199409 2.926311 2.339350 1.093985 1.759981 17 O 4.236154 4.657951 5.182576 3.793087 4.044318 18 O 3.793070 4.044285 4.637984 4.236144 4.658101 19 C 4.526765 4.957306 5.382090 4.526742 4.957370 20 H 3.330314 4.256878 3.353999 3.881753 4.908350 21 H 3.881812 4.908363 4.150721 3.330298 4.256858 22 H 5.526662 5.848495 6.415074 5.526657 5.848586 23 H 4.753646 5.376600 5.449640 4.753573 5.376586 16 17 18 19 20 16 H 0.000000 17 O 4.637993 0.000000 18 O 5.182479 2.285961 0.000000 19 C 5.382000 1.413167 1.413168 0.000000 20 H 4.150523 4.268021 3.517420 3.809780 0.000000 21 H 3.353901 3.517553 4.267772 3.809652 2.555701 22 H 6.415009 2.049730 2.049747 1.096655 4.799785 23 H 5.449466 2.073338 2.073335 1.099682 3.238991 21 22 23 21 H 0.000000 22 H 4.799675 0.000000 23 H 3.238754 1.798692 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.636718 -0.669187 1.480523 2 6 0 0.730914 -1.294426 0.107746 3 6 0 0.731018 1.294434 0.107521 4 6 0 0.636830 0.669444 1.480410 5 6 0 -0.441636 -0.776539 -0.762128 6 1 0 -0.349846 -1.187132 -1.775102 7 6 0 -0.441617 0.776474 -0.762203 8 1 0 -0.349926 1.186960 -1.775231 9 1 0 0.712120 2.387510 0.141971 10 1 0 0.711941 -2.387494 0.142384 11 6 0 2.033315 0.778022 -0.573399 12 1 0 2.091351 1.167952 -1.597510 13 1 0 2.901429 1.169630 -0.035045 14 6 0 2.033289 -0.778222 -0.573202 15 1 0 2.091419 -1.168410 -1.597208 16 1 0 2.901332 -1.169720 -0.034655 17 8 0 -1.730380 -1.142972 -0.274443 18 8 0 -1.730298 1.142988 -0.274399 19 6 0 -2.342091 0.000019 0.288072 20 1 0 0.575168 1.278059 2.378679 21 1 0 0.575010 -1.277642 2.378897 22 1 0 -3.405872 0.000048 0.021575 23 1 0 -2.229136 -0.000003 1.381937 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400889 1.1612143 1.0588985 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.8126324993 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.02D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\ENDO product\ENDO product B3LYP optimisation ex 2 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000012 -0.000658 0.000004 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585700882 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0092 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 0.000122688 0.000141904 -0.000071807 2 6 -0.000094839 0.000004227 0.000337995 3 6 -0.000094973 -0.000004067 0.000338033 4 6 0.000135964 -0.000141459 -0.000072961 5 6 0.000246818 0.000263025 -0.000246041 6 1 0.000014055 0.000032946 -0.000068965 7 6 0.000247835 -0.000264198 -0.000243086 8 1 0.000012981 -0.000033470 -0.000068232 9 1 -0.000004877 -0.000090733 -0.000029341 10 1 -0.000004726 0.000090815 -0.000029167 11 6 0.000248839 0.000134773 -0.000057422 12 1 -0.000037832 -0.000046735 -0.000023577 13 1 -0.000018196 -0.000070630 0.000044585 14 6 0.000250642 -0.000134091 -0.000055991 15 1 -0.000036791 0.000047475 -0.000023194 16 1 -0.000018567 0.000070517 0.000044137 17 8 -0.000527453 0.000188447 0.000164311 18 8 -0.000526405 -0.000188551 0.000162619 19 6 0.000257743 0.000001074 0.000260987 20 1 -0.000003116 0.000024524 -0.000076194 21 1 -0.000001679 -0.000024591 -0.000076401 22 1 -0.000057413 -0.000000787 -0.000267183 23 1 -0.000110698 -0.000000415 0.000056897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000527453 RMS 0.000163720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000381596 RMS 0.000087500 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.07D-05 DEPred=-3.08D-05 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 4.22D-02 DXNew= 8.4853D-01 1.2647D-01 Trust test= 9.97D-01 RLast= 4.22D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01041 0.01163 0.01620 Eigenvalues --- 0.01839 0.01966 0.03036 0.03160 0.03711 Eigenvalues --- 0.04257 0.04479 0.04609 0.04833 0.04886 Eigenvalues --- 0.04944 0.05004 0.05544 0.06534 0.06852 Eigenvalues --- 0.07467 0.07565 0.07737 0.07815 0.08217 Eigenvalues --- 0.08375 0.08840 0.09672 0.10131 0.10212 Eigenvalues --- 0.11744 0.12147 0.12398 0.15090 0.16000 Eigenvalues --- 0.16865 0.18519 0.21745 0.23563 0.24228 Eigenvalues --- 0.25354 0.25536 0.27278 0.28061 0.28778 Eigenvalues --- 0.29807 0.32475 0.32901 0.33011 0.33079 Eigenvalues --- 0.33192 0.33194 0.33352 0.33385 0.33761 Eigenvalues --- 0.33932 0.34891 0.35912 0.36219 0.36247 Eigenvalues --- 0.37180 0.39066 0.51356 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.97639929D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98993 0.02989 -0.01982 Iteration 1 RMS(Cart)= 0.00127682 RMS(Int)= 0.00000225 Iteration 2 RMS(Cart)= 0.00000267 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85612 -0.00012 -0.00002 -0.00063 -0.00065 2.85547 R2 2.52965 0.00013 0.00008 0.00019 0.00027 2.52991 R3 2.05373 -0.00008 0.00003 -0.00030 -0.00026 2.05347 R4 2.92741 -0.00010 -0.00005 0.00025 0.00020 2.92761 R5 2.06695 0.00009 -0.00002 0.00035 0.00033 2.06727 R6 2.94357 -0.00012 -0.00002 -0.00027 -0.00030 2.94327 R7 2.85612 -0.00012 -0.00002 -0.00063 -0.00065 2.85547 R8 2.92742 -0.00010 -0.00005 0.00024 0.00019 2.92761 R9 2.06695 0.00009 -0.00002 0.00035 0.00033 2.06727 R10 2.94356 -0.00011 -0.00002 -0.00026 -0.00028 2.94327 R11 2.05373 -0.00008 0.00003 -0.00030 -0.00026 2.05346 R12 2.07279 0.00007 0.00000 0.00036 0.00037 2.07315 R13 2.93477 0.00025 0.00002 0.00175 0.00177 2.93654 R14 2.69441 -0.00038 -0.00028 -0.00111 -0.00139 2.69302 R15 2.07279 0.00007 0.00000 0.00036 0.00037 2.07316 R16 2.69442 -0.00038 -0.00028 -0.00112 -0.00139 2.69303 R17 2.07372 0.00004 -0.00002 0.00014 0.00012 2.07384 R18 2.06733 0.00006 -0.00007 0.00031 0.00024 2.06757 R19 2.94088 0.00008 0.00011 -0.00033 -0.00022 2.94065 R20 2.07372 0.00004 -0.00002 0.00014 0.00012 2.07384 R21 2.06733 0.00006 -0.00007 0.00031 0.00024 2.06757 R22 2.67050 0.00021 -0.00028 0.00042 0.00014 2.67064 R23 2.67050 0.00021 -0.00028 0.00042 0.00014 2.67064 R24 2.07238 0.00001 0.00007 0.00024 0.00032 2.07269 R25 2.07810 0.00007 0.00012 0.00041 0.00052 2.07862 A1 1.99720 0.00003 0.00003 0.00019 0.00023 1.99743 A2 2.12087 -0.00004 0.00019 0.00003 0.00022 2.12109 A3 2.16511 0.00001 -0.00022 -0.00022 -0.00045 2.16466 A4 1.90134 -0.00006 -0.00003 -0.00084 -0.00087 1.90047 A5 1.96445 0.00001 0.00006 0.00028 0.00034 1.96479 A6 1.88818 0.00005 0.00005 0.00071 0.00076 1.88894 A7 1.91638 0.00002 0.00004 -0.00010 -0.00006 1.91632 A8 1.85105 -0.00005 -0.00014 -0.00006 -0.00020 1.85084 A9 1.93856 0.00003 0.00000 -0.00001 -0.00001 1.93854 A10 1.90133 -0.00006 -0.00003 -0.00084 -0.00087 1.90045 A11 1.96445 0.00001 0.00006 0.00028 0.00034 1.96479 A12 1.88819 0.00005 0.00005 0.00071 0.00076 1.88895 A13 1.91638 0.00002 0.00004 -0.00010 -0.00006 1.91632 A14 1.85105 -0.00005 -0.00014 -0.00006 -0.00020 1.85085 A15 1.93856 0.00003 0.00000 -0.00002 -0.00002 1.93854 A16 1.99720 0.00003 0.00003 0.00019 0.00023 1.99743 A17 2.16511 0.00001 -0.00022 -0.00022 -0.00045 2.16466 A18 2.12087 -0.00004 0.00019 0.00003 0.00022 2.12109 A19 1.90720 0.00009 -0.00013 0.00093 0.00079 1.90799 A20 1.91169 0.00000 0.00004 -0.00022 -0.00018 1.91151 A21 1.98905 -0.00023 -0.00003 -0.00208 -0.00210 1.98694 A22 1.95442 -0.00002 -0.00013 0.00061 0.00048 1.95490 A23 1.87058 0.00008 0.00029 0.00067 0.00096 1.87154 A24 1.83074 0.00008 -0.00004 0.00006 0.00003 1.83076 A25 1.91170 0.00000 0.00004 -0.00023 -0.00018 1.91152 A26 1.90722 0.00009 -0.00014 0.00092 0.00079 1.90800 A27 1.98901 -0.00023 -0.00003 -0.00207 -0.00210 1.98692 A28 1.95442 -0.00002 -0.00013 0.00062 0.00048 1.95490 A29 1.83074 0.00008 -0.00004 0.00006 0.00003 1.83077 A30 1.87059 0.00008 0.00029 0.00067 0.00096 1.87155 A31 1.91174 0.00000 -0.00008 0.00023 0.00015 1.91189 A32 1.90672 -0.00006 -0.00008 -0.00032 -0.00040 1.90632 A33 1.90865 0.00003 0.00002 0.00022 0.00024 1.90889 A34 1.86512 -0.00001 0.00011 -0.00026 -0.00016 1.86496 A35 1.93419 0.00003 -0.00001 0.00022 0.00020 1.93440 A36 1.93683 0.00000 0.00004 -0.00010 -0.00005 1.93678 A37 1.90865 0.00003 0.00002 0.00021 0.00024 1.90889 A38 1.91175 0.00000 -0.00008 0.00022 0.00014 1.91190 A39 1.90670 -0.00006 -0.00008 -0.00031 -0.00039 1.90631 A40 1.93419 0.00003 -0.00001 0.00022 0.00021 1.93440 A41 1.93683 0.00000 0.00004 -0.00010 -0.00005 1.93677 A42 1.86512 -0.00001 0.00011 -0.00026 -0.00016 1.86496 A43 1.89603 -0.00011 0.00000 0.00095 0.00094 1.89697 A44 1.89605 -0.00011 -0.00001 0.00094 0.00093 1.89698 A45 1.88424 0.00009 0.00009 0.00053 0.00061 1.88485 A46 1.89988 -0.00009 0.00016 -0.00084 -0.00069 1.89920 A47 1.92994 -0.00005 0.00010 -0.00014 -0.00004 1.92989 A48 1.89991 -0.00009 0.00016 -0.00085 -0.00070 1.89921 A49 1.92993 -0.00005 0.00010 -0.00015 -0.00005 1.92988 A50 1.91916 0.00019 -0.00058 0.00141 0.00083 1.91999 D1 -0.99552 -0.00003 0.00006 -0.00075 -0.00069 -0.99621 D2 -3.12529 -0.00001 -0.00001 -0.00022 -0.00023 -3.12551 D3 1.00928 -0.00010 -0.00009 -0.00088 -0.00097 1.00831 D4 2.14609 0.00000 0.00006 -0.00080 -0.00073 2.14535 D5 0.01632 0.00002 -0.00001 -0.00026 -0.00027 0.01605 D6 -2.13229 -0.00006 -0.00009 -0.00093 -0.00102 -2.13331 D7 0.00008 0.00000 0.00000 -0.00007 -0.00008 0.00001 D8 3.14155 0.00004 -0.00001 0.00000 -0.00001 3.14153 D9 -3.14153 -0.00004 0.00000 -0.00003 -0.00003 -3.14156 D10 -0.00006 0.00000 -0.00001 0.00004 0.00003 -0.00003 D11 3.09192 0.00004 -0.00028 0.00173 0.00145 3.09337 D12 0.94501 0.00001 -0.00005 0.00051 0.00045 0.94546 D13 -1.09942 0.00005 -0.00002 0.00188 0.00186 -1.09756 D14 -1.03266 0.00003 -0.00019 0.00145 0.00126 -1.03139 D15 3.10362 0.00000 0.00004 0.00023 0.00027 3.10388 D16 1.05919 0.00004 0.00007 0.00160 0.00167 1.06086 D17 1.06319 0.00004 -0.00025 0.00135 0.00110 1.06429 D18 -1.08372 0.00001 -0.00002 0.00012 0.00010 -1.08362 D19 -3.12815 0.00005 0.00001 0.00149 0.00150 -3.12665 D20 -0.95599 0.00009 0.00009 0.00087 0.00097 -0.95503 D21 -3.07882 0.00003 0.00014 0.00033 0.00047 -3.07835 D22 1.16690 0.00008 0.00011 0.00069 0.00080 1.16770 D23 1.08160 0.00001 0.00001 0.00021 0.00023 1.08183 D24 -1.04122 -0.00004 0.00006 -0.00033 -0.00027 -1.04149 D25 -3.07868 0.00000 0.00003 0.00003 0.00006 -3.07862 D26 -3.12024 0.00002 -0.00002 0.00005 0.00003 -3.12021 D27 1.04012 -0.00004 0.00003 -0.00050 -0.00047 1.03965 D28 -0.99734 0.00000 -0.00001 -0.00013 -0.00014 -0.99748 D29 0.99542 0.00003 -0.00006 0.00085 0.00079 0.99622 D30 -2.14604 0.00000 -0.00005 0.00078 0.00073 -2.14531 D31 3.12518 0.00002 0.00002 0.00031 0.00033 3.12550 D32 -0.01629 -0.00002 0.00002 0.00025 0.00027 -0.01602 D33 -1.00938 0.00010 0.00010 0.00098 0.00108 -1.00830 D34 2.13234 0.00006 0.00010 0.00092 0.00102 2.13335 D35 -0.94511 -0.00001 0.00005 -0.00047 -0.00041 -0.94553 D36 -3.09203 -0.00004 0.00028 -0.00169 -0.00141 -3.09344 D37 1.09930 -0.00005 0.00002 -0.00184 -0.00182 1.09748 D38 -3.10371 0.00000 -0.00003 -0.00019 -0.00022 -3.10393 D39 1.03255 -0.00003 0.00019 -0.00141 -0.00122 1.03134 D40 -1.05929 -0.00004 -0.00007 -0.00156 -0.00163 -1.06092 D41 1.08363 -0.00001 0.00003 -0.00008 -0.00006 1.08357 D42 -1.06330 -0.00004 0.00025 -0.00130 -0.00105 -1.06435 D43 3.12804 -0.00005 -0.00001 -0.00145 -0.00146 3.12658 D44 3.07871 -0.00003 -0.00014 -0.00028 -0.00042 3.07829 D45 -1.16702 -0.00008 -0.00010 -0.00064 -0.00075 -1.16776 D46 0.95590 -0.00009 -0.00009 -0.00082 -0.00092 0.95498 D47 1.04112 0.00004 -0.00006 0.00039 0.00033 1.04145 D48 3.07858 0.00000 -0.00002 0.00002 0.00000 3.07858 D49 -1.08169 -0.00001 -0.00001 -0.00016 -0.00017 -1.08187 D50 -1.04022 0.00004 -0.00002 0.00055 0.00053 -1.03970 D51 0.99724 0.00000 0.00001 0.00018 0.00020 0.99743 D52 3.12015 -0.00002 0.00003 0.00000 0.00003 3.12018 D53 0.00008 0.00000 0.00000 -0.00004 -0.00004 0.00004 D54 2.11879 0.00010 -0.00023 0.00138 0.00115 2.11994 D55 -2.14146 0.00023 0.00003 0.00251 0.00254 -2.13892 D56 -2.11860 -0.00010 0.00023 -0.00147 -0.00124 -2.11984 D57 0.00011 0.00000 0.00000 -0.00005 -0.00005 0.00006 D58 2.02304 0.00013 0.00026 0.00109 0.00135 2.02439 D59 2.14167 -0.00023 -0.00003 -0.00260 -0.00263 2.13903 D60 -2.02281 -0.00013 -0.00026 -0.00118 -0.00144 -2.02425 D61 0.00012 0.00000 0.00000 -0.00004 -0.00005 0.00007 D62 1.85734 -0.00004 0.00003 0.00197 0.00200 1.85934 D63 -2.31348 -0.00001 0.00005 0.00230 0.00235 -2.31113 D64 -0.23336 0.00004 0.00002 0.00336 0.00338 -0.22999 D65 -1.85753 0.00004 -0.00003 -0.00189 -0.00192 -1.85945 D66 0.23317 -0.00004 -0.00001 -0.00329 -0.00330 0.22987 D67 2.31328 0.00001 -0.00004 -0.00223 -0.00227 2.31101 D68 0.00008 0.00000 0.00000 -0.00005 -0.00005 0.00003 D69 2.10931 0.00004 -0.00009 0.00051 0.00042 2.10973 D70 -2.10454 0.00005 0.00006 0.00026 0.00032 -2.10422 D71 -2.10913 -0.00004 0.00009 -0.00061 -0.00053 -2.10965 D72 0.00011 0.00000 0.00000 -0.00006 -0.00006 0.00005 D73 2.06944 0.00001 0.00015 -0.00030 -0.00016 2.06929 D74 2.10473 -0.00005 -0.00006 -0.00036 -0.00043 2.10430 D75 -2.06923 -0.00001 -0.00015 0.00019 0.00004 -2.06919 D76 0.00011 0.00000 0.00000 -0.00005 -0.00006 0.00005 D77 0.38969 -0.00005 0.00001 -0.00562 -0.00561 0.38408 D78 2.44945 -0.00016 0.00032 -0.00680 -0.00648 2.44297 D79 -1.72367 -0.00001 -0.00023 -0.00569 -0.00592 -1.72958 D80 -0.38961 0.00005 -0.00001 0.00559 0.00558 -0.38403 D81 -2.44936 0.00016 -0.00032 0.00677 0.00644 -2.44292 D82 1.72375 0.00001 0.00023 0.00566 0.00589 1.72964 Item Value Threshold Converged? Maximum Force 0.000382 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.005955 0.001800 NO RMS Displacement 0.001277 0.001200 NO Predicted change in Energy=-5.069798D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627648 0.669133 1.487396 2 6 0 -0.732182 1.294631 0.115865 3 6 0 -0.732121 -1.294709 0.115457 4 6 0 -0.627621 -0.669640 1.487185 5 6 0 0.434947 0.777102 -0.761670 6 1 0 0.337857 1.188341 -1.774098 7 6 0 0.435004 -0.776848 -0.761884 8 1 0 0.338004 -1.187812 -1.774434 9 1 0 -0.713188 -2.387967 0.149589 10 1 0 -0.713301 2.387879 0.150340 11 6 0 -2.038439 -0.778027 -0.557163 12 1 0 -2.103342 -1.168143 -1.580858 13 1 0 -2.903066 -1.169694 -0.013010 14 6 0 -2.038490 0.778099 -0.556893 15 1 0 -2.103466 1.168569 -1.580448 16 1 0 -2.903114 1.169519 -0.012559 17 8 0 1.724852 1.143402 -0.279134 18 8 0 1.724903 -1.143188 -0.279355 19 6 0 2.341683 0.000069 0.277245 20 1 0 -0.559126 -1.277833 2.385077 21 1 0 -0.559207 1.277047 2.385481 22 1 0 3.402770 0.000127 -0.000444 23 1 0 2.239277 -0.000045 1.372426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511050 0.000000 3 C 2.397875 2.589340 0.000000 4 C 1.338773 2.397876 1.511049 0.000000 5 C 2.489792 1.549224 2.534522 2.877405 0.000000 6 H 3.440802 2.174452 3.298607 3.875591 1.097066 7 C 2.877386 2.534520 1.549223 2.489775 1.553950 8 H 3.875598 3.298643 2.174462 3.440798 2.212685 9 H 3.338099 3.682801 1.093954 2.179251 3.488018 10 H 2.179253 1.093955 3.682802 3.338101 2.178265 11 C 2.874861 2.540706 1.557513 2.486266 2.928803 12 H 3.868778 3.290016 2.184892 3.440807 3.301206 13 H 3.287861 3.286676 2.178333 2.770973 3.936094 14 C 2.486255 1.557514 2.540706 2.874849 2.481899 15 H 3.440805 2.184900 3.290049 3.868786 2.695771 16 H 2.770920 2.178324 3.286643 3.287797 3.443517 17 O 2.979902 2.493173 3.483792 3.455594 1.425087 18 O 3.455490 3.483737 2.493152 2.979812 2.363076 19 C 3.275521 3.339249 3.339296 3.275550 2.306246 20 H 2.145042 3.434653 2.276266 1.086647 3.887539 21 H 1.086647 2.276266 3.434653 2.145042 3.338090 22 H 4.348046 4.334409 4.334439 4.348066 3.160875 23 H 2.946230 3.476305 3.476396 2.946290 2.900677 6 7 8 9 10 6 H 0.000000 7 C 2.212686 0.000000 8 H 2.376152 1.097067 0.000000 9 H 4.194669 2.178264 2.499448 0.000000 10 H 2.499458 3.488016 4.194706 4.775846 0.000000 11 C 3.315768 2.481902 2.701325 2.201749 3.504214 12 H 3.398501 2.695744 2.449088 2.532775 4.192201 13 H 4.377824 3.443523 3.688831 2.511214 4.180679 14 C 2.701280 2.928832 3.315861 3.504214 2.201748 15 H 2.449072 3.301291 3.398667 4.192237 2.532766 16 H 3.688804 3.936098 4.377906 4.180643 2.511219 17 O 2.039777 2.363073 3.097390 4.312587 2.770878 18 O 3.097447 1.425089 2.039790 2.770877 4.312529 19 C 3.104080 2.306255 3.104058 3.879594 3.879520 20 H 4.917858 3.338061 4.256110 2.500708 4.295959 21 H 4.256136 3.887525 4.917866 4.295958 2.500709 22 H 3.735156 3.160873 3.735108 4.760947 4.760897 23 H 3.863711 2.900707 3.863723 3.989305 3.989159 11 12 13 14 15 11 C 0.000000 12 H 1.097431 0.000000 13 H 1.094113 1.760031 0.000000 14 C 1.556126 2.200129 2.199363 0.000000 15 H 2.200131 2.336712 2.926379 1.097430 0.000000 16 H 2.199362 2.926407 2.339213 1.094114 1.760033 17 O 4.234566 4.657553 5.180623 3.791219 4.043522 18 O 3.791209 4.043513 4.635703 4.234560 4.657625 19 C 4.526273 4.957370 5.381448 4.526260 4.957395 20 H 3.330909 4.257380 3.355082 3.882082 4.908692 21 H 3.882089 4.908682 4.151262 3.330885 4.257358 22 H 5.524692 5.846353 6.413440 5.524689 5.846393 23 H 4.756829 5.380026 5.452632 4.756792 5.380012 16 17 18 19 20 16 H 0.000000 17 O 4.635711 0.000000 18 O 5.180573 2.286589 0.000000 19 C 5.381403 1.413241 1.413243 0.000000 20 H 4.151201 4.263444 3.511996 3.806663 0.000000 21 H 3.355005 3.512117 4.263338 3.806639 2.554881 22 H 6.413408 2.049428 2.049438 1.096822 4.797970 23 H 5.452545 2.073585 2.073580 1.099958 3.238713 21 22 23 21 H 0.000000 22 H 4.797961 0.000000 23 H 3.238635 1.799581 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633699 -0.669308 1.480150 2 6 0 0.730875 -1.294665 0.108014 3 6 0 0.730918 1.294675 0.107880 4 6 0 0.633725 0.669464 1.480081 5 6 0 -0.440906 -0.776996 -0.763216 6 1 0 -0.349246 -1.188132 -1.776192 7 6 0 -0.440901 0.776953 -0.763266 8 1 0 -0.349297 1.188020 -1.776276 9 1 0 0.712212 2.387930 0.142227 10 1 0 0.712134 -2.387916 0.142474 11 6 0 2.033602 0.778011 -0.571768 12 1 0 2.093048 1.168232 -1.595754 13 1 0 2.901140 1.169585 -0.032203 14 6 0 2.033590 -0.778115 -0.571662 15 1 0 2.093078 -1.168479 -1.595591 16 1 0 2.901095 -1.169627 -0.031998 17 8 0 -1.728229 -1.143295 -0.273832 18 8 0 -1.728188 1.143294 -0.273811 19 6 0 -2.342030 0.000004 0.285957 20 1 0 0.570056 1.277565 2.378390 21 1 0 0.570034 -1.277315 2.378524 22 1 0 -3.404587 0.000017 0.013943 23 1 0 -2.233772 -0.000003 1.380575 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400886 1.1622109 1.0594481 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9032921493 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.00D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\ENDO product\ENDO product B3LYP optimisation ex 2 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000015 0.000438 -0.000006 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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(RB3LYP) = -500.585707224 A.U. after 7 cycles NFock= 7 Conv=0.98D-08 -V/T= 2.0092 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 0.000022884 -0.000099583 0.000006298 2 6 -0.000078024 0.000026859 -0.000003724 3 6 -0.000077576 -0.000026523 -0.000004056 4 6 0.000023837 0.000099939 0.000006419 5 6 -0.000028572 -0.000057349 -0.000169487 6 1 0.000002991 -0.000043144 0.000022265 7 6 -0.000027815 0.000057120 -0.000168213 8 1 0.000003016 0.000042879 0.000022771 9 1 0.000004602 0.000023016 -0.000016949 10 1 0.000004693 -0.000023094 -0.000016953 11 6 0.000059670 0.000033472 0.000041417 12 1 -0.000010457 -0.000025677 0.000014097 13 1 0.000006638 -0.000023113 -0.000016470 14 6 0.000059569 -0.000033386 0.000042285 15 1 -0.000010164 0.000025721 0.000014056 16 1 0.000006229 0.000022986 -0.000017047 17 8 -0.000125451 0.000135240 0.000148322 18 8 -0.000124449 -0.000134835 0.000146382 19 6 0.000422451 -0.000000070 0.000190411 20 1 0.000011315 -0.000045837 -0.000012111 21 1 0.000012821 0.000045679 -0.000012318 22 1 -0.000083417 -0.000000397 -0.000079803 23 1 -0.000074788 0.000000097 -0.000137592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422451 RMS 0.000084371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135942 RMS 0.000033064 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.34D-06 DEPred=-5.07D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.86D-02 DXNew= 8.4853D-01 5.5688D-02 Trust test= 1.25D+00 RLast= 1.86D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.00716 0.01163 0.01620 Eigenvalues --- 0.01838 0.01963 0.02959 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04616 0.04853 0.04891 Eigenvalues --- 0.04943 0.05016 0.05476 0.06535 0.06670 Eigenvalues --- 0.07455 0.07566 0.07740 0.07890 0.08383 Eigenvalues --- 0.08479 0.08780 0.09220 0.10139 0.10364 Eigenvalues --- 0.11746 0.12151 0.12556 0.15315 0.16000 Eigenvalues --- 0.16852 0.18523 0.21828 0.23868 0.24226 Eigenvalues --- 0.25537 0.25939 0.27239 0.28062 0.28856 Eigenvalues --- 0.29996 0.32689 0.32901 0.33011 0.33077 Eigenvalues --- 0.33194 0.33198 0.33366 0.33385 0.33875 Eigenvalues --- 0.34481 0.35564 0.35924 0.36219 0.37136 Eigenvalues --- 0.39077 0.39471 0.52188 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.50193712D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39584 -0.35485 -0.06528 0.02429 Iteration 1 RMS(Cart)= 0.00123519 RMS(Int)= 0.00000263 Iteration 2 RMS(Cart)= 0.00000271 RMS(Int)= 0.00000169 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85547 0.00000 -0.00028 0.00009 -0.00019 2.85528 R2 2.52991 -0.00005 0.00003 0.00002 0.00005 2.52996 R3 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R4 2.92761 -0.00001 0.00023 -0.00003 0.00020 2.92781 R5 2.06727 -0.00002 0.00019 -0.00013 0.00006 2.06734 R6 2.94327 -0.00007 -0.00004 -0.00032 -0.00036 2.94291 R7 2.85547 0.00000 -0.00028 0.00009 -0.00019 2.85528 R8 2.92761 -0.00001 0.00023 -0.00003 0.00020 2.92781 R9 2.06727 -0.00002 0.00019 -0.00013 0.00006 2.06734 R10 2.94327 -0.00007 -0.00004 -0.00032 -0.00036 2.94291 R11 2.05346 0.00002 -0.00017 0.00012 -0.00005 2.05342 R12 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R13 2.93654 -0.00006 0.00076 -0.00058 0.00018 2.93672 R14 2.69302 0.00006 -0.00030 0.00004 -0.00026 2.69276 R15 2.07316 -0.00004 0.00019 -0.00016 0.00003 2.07319 R16 2.69303 0.00006 -0.00031 0.00004 -0.00027 2.69276 R17 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R18 2.06757 -0.00001 0.00021 -0.00013 0.00008 2.06765 R19 2.94065 0.00001 -0.00025 0.00006 -0.00019 2.94046 R20 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07387 R21 2.06757 -0.00001 0.00021 -0.00013 0.00008 2.06765 R22 2.67064 0.00014 0.00036 0.00008 0.00044 2.67108 R23 2.67064 0.00014 0.00036 0.00008 0.00044 2.67108 R24 2.07269 -0.00006 0.00011 -0.00013 -0.00003 2.07266 R25 2.07862 -0.00013 0.00014 -0.00039 -0.00024 2.07838 A1 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A2 2.12109 -0.00004 -0.00007 -0.00010 -0.00017 2.12092 A3 2.16466 0.00005 0.00002 0.00016 0.00017 2.16483 A4 1.90047 -0.00003 -0.00030 -0.00032 -0.00062 1.89985 A5 1.96479 0.00001 0.00005 0.00014 0.00019 1.96499 A6 1.88894 0.00001 0.00023 0.00015 0.00038 1.88932 A7 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A8 1.85084 0.00002 0.00011 0.00017 0.00028 1.85113 A9 1.93854 0.00000 -0.00001 -0.00002 -0.00003 1.93851 A10 1.90045 -0.00003 -0.00030 -0.00031 -0.00061 1.89984 A11 1.96479 0.00001 0.00005 0.00014 0.00019 1.96499 A12 1.88895 0.00001 0.00023 0.00014 0.00037 1.88932 A13 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A14 1.85085 0.00002 0.00011 0.00017 0.00028 1.85113 A15 1.93854 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A16 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A17 2.16466 0.00005 0.00002 0.00016 0.00017 2.16483 A18 2.12109 -0.00004 -0.00007 -0.00010 -0.00018 2.12092 A19 1.90799 0.00003 0.00047 0.00003 0.00050 1.90850 A20 1.91151 0.00000 -0.00015 0.00008 -0.00007 1.91144 A21 1.98694 -0.00007 -0.00071 -0.00047 -0.00118 1.98576 A22 1.95490 -0.00002 0.00031 -0.00039 -0.00008 1.95482 A23 1.87154 0.00002 0.00003 0.00059 0.00061 1.87216 A24 1.83076 0.00003 0.00003 0.00016 0.00019 1.83095 A25 1.91152 0.00000 -0.00015 0.00008 -0.00008 1.91144 A26 1.90800 0.00003 0.00047 0.00003 0.00050 1.90850 A27 1.98692 -0.00007 -0.00071 -0.00046 -0.00117 1.98575 A28 1.95490 -0.00002 0.00031 -0.00040 -0.00008 1.95482 A29 1.83077 0.00003 0.00003 0.00017 0.00019 1.83096 A30 1.87155 0.00002 0.00003 0.00058 0.00061 1.87216 A31 1.91189 -0.00001 0.00016 -0.00026 -0.00010 1.91179 A32 1.90632 -0.00001 0.00000 -0.00009 -0.00009 1.90623 A33 1.90889 0.00000 0.00007 -0.00001 0.00006 1.90895 A34 1.86496 -0.00001 -0.00017 -0.00011 -0.00028 1.86468 A35 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A36 1.93678 0.00002 -0.00013 0.00028 0.00015 1.93693 A37 1.90889 0.00000 0.00006 0.00000 0.00006 1.90895 A38 1.91190 -0.00001 0.00016 -0.00026 -0.00010 1.91179 A39 1.90631 -0.00001 0.00000 -0.00008 -0.00008 1.90623 A40 1.93440 0.00001 0.00007 0.00017 0.00023 1.93463 A41 1.93677 0.00002 -0.00013 0.00028 0.00016 1.93693 A42 1.86496 -0.00001 -0.00017 -0.00012 -0.00028 1.86468 A43 1.89697 0.00001 0.00050 0.00059 0.00109 1.89806 A44 1.89698 0.00001 0.00050 0.00059 0.00108 1.89806 A45 1.88485 -0.00005 0.00011 0.00010 0.00021 1.88506 A46 1.89920 0.00002 -0.00041 0.00048 0.00008 1.89927 A47 1.92989 -0.00004 -0.00013 -0.00061 -0.00073 1.92917 A48 1.89921 0.00002 -0.00041 0.00048 0.00007 1.89928 A49 1.92988 -0.00004 -0.00012 -0.00061 -0.00073 1.92916 A50 1.91999 0.00009 0.00093 0.00018 0.00110 1.92110 D1 -0.99621 -0.00002 -0.00037 -0.00019 -0.00057 -0.99678 D2 -3.12551 0.00000 -0.00009 0.00009 0.00000 -3.12552 D3 1.00831 -0.00001 -0.00028 -0.00008 -0.00036 1.00795 D4 2.14535 -0.00002 -0.00043 -0.00076 -0.00118 2.14417 D5 0.01605 0.00000 -0.00015 -0.00047 -0.00062 0.01543 D6 -2.13331 0.00000 -0.00033 -0.00064 -0.00098 -2.13429 D7 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 D8 3.14153 0.00000 -0.00003 -0.00057 -0.00061 3.14093 D9 -3.14156 0.00000 0.00003 0.00060 0.00063 -3.14093 D10 -0.00003 0.00000 0.00002 0.00001 0.00003 -0.00001 D11 3.09337 0.00001 0.00085 -0.00018 0.00067 3.09404 D12 0.94546 0.00002 0.00025 0.00024 0.00049 0.94595 D13 -1.09756 0.00002 0.00076 0.00028 0.00103 -1.09653 D14 -1.03139 0.00000 0.00067 -0.00030 0.00037 -1.03103 D15 3.10388 0.00001 0.00006 0.00012 0.00018 3.10407 D16 1.06086 0.00000 0.00057 0.00016 0.00073 1.06159 D17 1.06429 0.00000 0.00067 -0.00029 0.00038 1.06467 D18 -1.08362 0.00001 0.00007 0.00013 0.00020 -1.08342 D19 -3.12665 0.00001 0.00058 0.00017 0.00075 -3.12590 D20 -0.95503 0.00001 0.00027 0.00003 0.00031 -0.95472 D21 -3.07835 0.00000 0.00005 -0.00001 0.00004 -3.07831 D22 1.16770 0.00002 0.00016 0.00033 0.00049 1.16819 D23 1.08183 -0.00001 0.00009 -0.00018 -0.00009 1.08175 D24 -1.04149 -0.00002 -0.00013 -0.00021 -0.00035 -1.04184 D25 -3.07862 0.00000 -0.00002 0.00012 0.00010 -3.07853 D26 -3.12021 -0.00001 0.00006 -0.00023 -0.00017 -3.12039 D27 1.03965 -0.00002 -0.00017 -0.00027 -0.00044 1.03921 D28 -0.99748 0.00001 -0.00006 0.00007 0.00001 -0.99748 D29 0.99622 0.00002 0.00040 0.00016 0.00056 0.99678 D30 -2.14531 0.00002 0.00041 0.00074 0.00115 -2.14416 D31 3.12550 0.00000 0.00013 -0.00012 0.00001 3.12551 D32 -0.01602 0.00000 0.00014 0.00046 0.00060 -0.01542 D33 -1.00830 0.00001 0.00031 0.00005 0.00035 -1.00795 D34 2.13335 0.00000 0.00032 0.00063 0.00094 2.13430 D35 -0.94553 -0.00002 -0.00023 -0.00022 -0.00045 -0.94598 D36 -3.09344 -0.00001 -0.00083 0.00020 -0.00063 -3.09407 D37 1.09748 -0.00002 -0.00074 -0.00025 -0.00099 1.09650 D38 -3.10393 -0.00001 -0.00005 -0.00011 -0.00016 -3.10409 D39 1.03134 0.00000 -0.00065 0.00031 -0.00034 1.03100 D40 -1.06092 0.00000 -0.00056 -0.00014 -0.00070 -1.06162 D41 1.08357 -0.00001 -0.00005 -0.00012 -0.00017 1.08340 D42 -1.06435 0.00000 -0.00066 0.00031 -0.00035 -1.06470 D43 3.12658 -0.00001 -0.00056 -0.00015 -0.00071 3.12587 D44 3.07829 0.00000 -0.00003 0.00002 0.00000 3.07829 D45 -1.16776 -0.00002 -0.00014 -0.00031 -0.00045 -1.16821 D46 0.95498 -0.00001 -0.00025 -0.00002 -0.00027 0.95471 D47 1.04145 0.00002 0.00015 0.00023 0.00038 1.04183 D48 3.07858 0.00000 0.00004 -0.00011 -0.00006 3.07851 D49 -1.08187 0.00001 -0.00007 0.00018 0.00011 -1.08176 D50 -1.03970 0.00002 0.00019 0.00028 0.00047 -1.03923 D51 0.99743 -0.00001 0.00008 -0.00005 0.00002 0.99746 D52 3.12018 0.00001 -0.00004 0.00024 0.00020 3.12037 D53 0.00004 0.00000 -0.00002 -0.00001 -0.00002 0.00002 D54 2.11994 0.00002 0.00069 -0.00018 0.00050 2.12044 D55 -2.13892 0.00006 0.00089 0.00040 0.00129 -2.13762 D56 -2.11984 -0.00002 -0.00072 0.00016 -0.00056 -2.12040 D57 0.00006 0.00000 -0.00002 -0.00001 -0.00003 0.00003 D58 2.02439 0.00004 0.00019 0.00057 0.00076 2.02514 D59 2.13903 -0.00006 -0.00093 -0.00043 -0.00136 2.13768 D60 -2.02425 -0.00004 -0.00022 -0.00061 -0.00083 -2.02509 D61 0.00007 0.00000 -0.00002 -0.00002 -0.00004 0.00003 D62 1.85934 0.00002 0.00098 0.00208 0.00306 1.86240 D63 -2.31113 0.00003 0.00115 0.00223 0.00339 -2.30774 D64 -0.22999 0.00003 0.00154 0.00214 0.00369 -0.22630 D65 -1.85945 -0.00002 -0.00095 -0.00205 -0.00300 -1.86245 D66 0.22987 -0.00003 -0.00151 -0.00210 -0.00362 0.22625 D67 2.31101 -0.00003 -0.00112 -0.00220 -0.00332 2.30769 D68 0.00003 0.00000 -0.00002 0.00000 -0.00002 0.00001 D69 2.10973 0.00000 0.00026 -0.00023 0.00004 2.10977 D70 -2.10422 0.00000 0.00002 -0.00009 -0.00007 -2.10428 D71 -2.10965 0.00000 -0.00030 0.00021 -0.00009 -2.10974 D72 0.00005 0.00000 -0.00002 -0.00001 -0.00003 0.00001 D73 2.06929 0.00000 -0.00027 0.00013 -0.00014 2.06915 D74 2.10430 0.00000 -0.00006 0.00006 0.00001 2.10430 D75 -2.06919 0.00000 0.00022 -0.00016 0.00006 -2.06912 D76 0.00005 0.00000 -0.00002 -0.00002 -0.00004 0.00001 D77 0.38408 -0.00007 -0.00262 -0.00366 -0.00628 0.37780 D78 2.44297 -0.00007 -0.00327 -0.00277 -0.00604 2.43694 D79 -1.72958 0.00003 -0.00246 -0.00262 -0.00508 -1.73466 D80 -0.38403 0.00007 0.00261 0.00364 0.00625 -0.37778 D81 -2.44292 0.00007 0.00325 0.00275 0.00601 -2.43691 D82 1.72964 -0.00003 0.00245 0.00260 0.00505 1.73469 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.008466 0.001800 NO RMS Displacement 0.001235 0.001200 NO Predicted change in Energy=-1.536958D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628022 0.669153 1.487195 2 6 0 -0.732929 1.294609 0.115786 3 6 0 -0.732851 -1.294680 0.115381 4 6 0 -0.627986 -0.669646 1.486986 5 6 0 0.434833 0.777160 -0.761140 6 1 0 0.338885 1.188334 -1.773720 7 6 0 0.434889 -0.776887 -0.761369 8 1 0 0.338998 -1.187767 -1.774075 9 1 0 -0.713927 -2.387977 0.149304 10 1 0 -0.714067 2.387896 0.150050 11 6 0 -2.038818 -0.777981 -0.557469 12 1 0 -2.103537 -1.168358 -1.581094 13 1 0 -2.903574 -1.169815 -0.013558 14 6 0 -2.038869 0.778043 -0.557217 15 1 0 -2.103628 1.168747 -1.580715 16 1 0 -2.903645 1.169643 -0.013168 17 8 0 1.723613 1.143678 -0.276182 18 8 0 1.723681 -1.143460 -0.276477 19 6 0 2.342871 0.000057 0.277495 20 1 0 -0.558705 -1.277980 2.384693 21 1 0 -0.558780 1.277210 2.385093 22 1 0 3.402797 0.000126 -0.004537 23 1 0 2.243756 -0.000093 1.372849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510948 0.000000 3 C 2.397812 2.589288 0.000000 4 C 1.338799 2.397811 1.510948 0.000000 5 C 2.489244 1.549329 2.534619 2.876960 0.000000 6 H 3.440644 2.174929 3.298891 3.875453 1.097082 7 C 2.876952 2.534620 1.549328 2.489238 1.554047 8 H 3.875457 3.298908 2.174934 3.440644 2.212726 9 H 3.338169 3.682787 1.093987 2.179321 3.488072 10 H 2.179321 1.093987 3.682787 3.338169 2.178236 11 C 2.874925 2.540521 1.557323 2.486359 2.928974 12 H 3.868849 3.290012 2.184666 3.440797 3.301619 13 H 3.288191 3.286612 2.178131 2.771300 3.936311 14 C 2.486357 1.557323 2.540522 2.874920 2.482093 15 H 3.440797 2.184668 3.290022 3.868850 2.696076 16 H 2.771289 2.178131 3.286603 3.288172 3.443681 17 O 2.977392 2.492192 3.483264 3.453538 1.424948 18 O 3.453493 3.483243 2.492181 2.977354 2.363219 19 C 3.276778 3.341042 3.341061 3.276791 2.307220 20 H 2.145142 3.434604 2.276046 1.086622 3.886770 21 H 1.086622 2.276045 3.434604 2.145142 3.337079 22 H 4.349754 4.335249 4.335261 4.349763 3.159911 23 H 2.950945 3.480964 3.481002 2.950971 2.903486 6 7 8 9 10 6 H 0.000000 7 C 2.212728 0.000000 8 H 2.376101 1.097083 0.000000 9 H 4.194811 2.178236 2.499709 0.000000 10 H 2.499710 3.488071 4.194827 4.775873 0.000000 11 C 3.316494 2.482096 2.702233 2.201579 3.504045 12 H 3.399490 2.696072 2.450224 2.532344 4.192187 13 H 4.378651 3.443683 3.689718 2.510975 4.180672 14 C 2.702210 2.928988 3.316535 3.504044 2.201580 15 H 2.450205 3.301650 3.399554 4.192197 2.532341 16 H 3.689701 3.936317 4.378688 4.180660 2.510982 17 O 2.040120 2.363215 3.097818 4.312218 2.769844 18 O 3.097847 1.424949 2.040124 2.769846 4.312194 19 C 3.104102 2.307223 3.104090 3.881128 3.881094 20 H 4.917395 3.337069 4.255510 2.500630 4.296093 21 H 4.255517 3.886762 4.917397 4.296093 2.500630 22 H 3.732211 3.159908 3.732186 4.761735 4.761713 23 H 3.865461 2.903497 3.865463 3.993362 3.993300 11 12 13 14 15 11 C 0.000000 12 H 1.097448 0.000000 13 H 1.094156 1.759895 0.000000 14 C 1.556024 2.200224 2.199416 0.000000 15 H 2.200223 2.337105 2.926562 1.097447 0.000000 16 H 2.199416 2.926571 2.339459 1.094156 1.759895 17 O 4.234122 4.657831 5.179970 3.790639 4.043539 18 O 3.790637 4.043543 4.634793 4.234120 4.657857 19 C 4.527881 4.958840 5.383168 4.527876 4.958844 20 H 3.331224 4.257464 3.355849 3.882390 4.908943 21 H 3.882395 4.908943 4.152050 3.331219 4.257458 22 H 5.524704 5.845563 6.413981 5.524703 5.845573 23 H 4.761479 5.384198 5.457599 4.761463 5.384187 16 17 18 19 20 16 H 0.000000 17 O 4.634800 0.000000 18 O 5.179953 2.287137 0.000000 19 C 5.383154 1.413474 1.413475 0.000000 20 H 4.152028 4.260711 3.508449 3.806942 0.000000 21 H 3.355833 3.508494 4.260660 3.806924 2.555190 22 H 6.413973 2.049673 2.049676 1.096806 4.799528 23 H 5.457569 2.073176 2.073172 1.099829 3.242008 21 22 23 21 H 0.000000 22 H 4.799517 0.000000 23 H 3.241967 1.800157 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632572 -0.669364 1.479926 2 6 0 0.731206 -1.294642 0.107970 3 6 0 0.731223 1.294646 0.107909 4 6 0 0.632585 0.669435 1.479894 5 6 0 -0.440520 -0.777034 -0.763558 6 1 0 -0.349203 -1.188077 -1.776619 7 6 0 -0.440520 0.777013 -0.763581 8 1 0 -0.349229 1.188024 -1.776659 9 1 0 0.712494 2.387939 0.142062 10 1 0 0.712459 -2.387933 0.142175 11 6 0 2.034091 0.777989 -0.570954 12 1 0 2.094160 1.168500 -1.594812 13 1 0 2.901331 1.169720 -0.030937 14 6 0 2.034086 -0.778035 -0.570909 15 1 0 2.094165 -1.168605 -1.594743 16 1 0 2.901316 -1.169739 -0.030857 17 8 0 -1.727091 -1.143569 -0.272781 18 8 0 -1.727075 1.143568 -0.272773 19 6 0 -2.343777 0.000001 0.283864 20 1 0 0.567418 1.277651 2.377988 21 1 0 0.567399 -1.277538 2.378048 22 1 0 -3.404977 0.000008 0.006664 23 1 0 -2.239672 0.000001 1.378754 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404787 1.1623242 1.0593433 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9085112581 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\ENDO product\ENDO product B3LYP optimisation ex 2 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000012 0.000234 -0.000002 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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(RB3LYP) = -500.585709198 A.U. after 7 cycles NFock= 7 Conv=0.80D-08 -V/T= 2.0092 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 0.000014801 -0.000123837 0.000037199 2 6 -0.000010339 0.000041431 -0.000102189 3 6 -0.000010942 -0.000041224 -0.000102039 4 6 0.000015304 0.000123697 0.000037191 5 6 -0.000047381 -0.000168940 -0.000033924 6 1 -0.000001421 -0.000025018 0.000026441 7 6 -0.000047562 0.000168509 -0.000033737 8 1 -0.000001644 0.000024751 0.000026680 9 1 0.000003175 0.000043696 0.000004106 10 1 0.000002969 -0.000043682 0.000004069 11 6 -0.000018754 -0.000026540 0.000028328 12 1 -0.000003350 0.000002633 0.000007201 13 1 0.000015007 0.000007296 -0.000019269 14 6 -0.000018832 0.000026495 0.000028438 15 1 -0.000003273 -0.000002569 0.000007132 16 1 0.000015077 -0.000007314 -0.000019284 17 8 0.000066892 0.000095445 0.000071904 18 8 0.000066993 -0.000094593 0.000070889 19 6 -0.000025472 -0.000000625 -0.000000636 20 1 0.000003899 -0.000034371 0.000013825 21 1 0.000004096 0.000034368 0.000013878 22 1 -0.000045652 0.000000057 -0.000008651 23 1 0.000026408 0.000000333 -0.000057554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168940 RMS 0.000051159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111473 RMS 0.000021575 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.97D-06 DEPred=-1.54D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.74D-02 DXNew= 8.4853D-01 5.2078D-02 Trust test= 1.28D+00 RLast= 1.74D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00513 0.00626 0.01163 0.01620 Eigenvalues --- 0.01839 0.01963 0.03040 0.03160 0.03710 Eigenvalues --- 0.04255 0.04474 0.04639 0.04842 0.04894 Eigenvalues --- 0.04943 0.05013 0.05514 0.06535 0.06876 Eigenvalues --- 0.07489 0.07567 0.07741 0.07926 0.08388 Eigenvalues --- 0.08441 0.08791 0.09266 0.10144 0.10587 Eigenvalues --- 0.11747 0.12149 0.12697 0.15079 0.16000 Eigenvalues --- 0.16846 0.18526 0.21785 0.24065 0.24225 Eigenvalues --- 0.25536 0.25914 0.27384 0.28062 0.28687 Eigenvalues --- 0.30295 0.32821 0.32901 0.33011 0.33145 Eigenvalues --- 0.33194 0.33212 0.33385 0.33388 0.33902 Eigenvalues --- 0.34217 0.35739 0.35937 0.36219 0.37046 Eigenvalues --- 0.39089 0.39548 0.52350 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.60256860D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35150 -0.40474 0.03938 0.01398 -0.00012 Iteration 1 RMS(Cart)= 0.00071892 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85528 0.00005 -0.00001 0.00015 0.00014 2.85542 R2 2.52996 -0.00008 -0.00001 -0.00009 -0.00010 2.52987 R3 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R4 2.92781 -0.00002 0.00002 -0.00003 -0.00002 2.92779 R5 2.06734 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R6 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R7 2.85528 0.00005 -0.00001 0.00015 0.00014 2.85542 R8 2.92781 -0.00002 0.00002 -0.00003 -0.00002 2.92779 R9 2.06734 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R10 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R11 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R12 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R13 2.93672 -0.00011 -0.00007 -0.00039 -0.00046 2.93626 R14 2.69276 0.00007 0.00002 0.00001 0.00004 2.69280 R15 2.07319 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R16 2.69276 0.00007 0.00002 0.00001 0.00004 2.69280 R17 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R18 2.06765 -0.00002 0.00000 -0.00004 -0.00004 2.06762 R19 2.94046 -0.00001 -0.00004 -0.00004 -0.00009 2.94037 R20 2.07387 -0.00001 0.00000 0.00000 0.00000 2.07388 R21 2.06765 -0.00002 0.00000 -0.00004 -0.00004 2.06762 R22 2.67108 0.00000 0.00017 -0.00006 0.00011 2.67119 R23 2.67108 0.00000 0.00017 -0.00006 0.00011 2.67119 R24 2.07266 -0.00004 -0.00006 -0.00003 -0.00009 2.07257 R25 2.07838 -0.00006 -0.00015 -0.00001 -0.00016 2.07822 A1 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A2 2.12092 -0.00002 -0.00011 -0.00002 -0.00013 2.12079 A3 2.16483 0.00003 0.00012 0.00007 0.00020 2.16503 A4 1.89985 -0.00002 -0.00018 -0.00016 -0.00033 1.89952 A5 1.96499 0.00000 0.00005 -0.00010 -0.00005 1.96494 A6 1.88932 0.00001 0.00010 0.00008 0.00017 1.88949 A7 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A8 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A9 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A10 1.89984 -0.00002 -0.00017 -0.00016 -0.00033 1.89952 A11 1.96499 0.00000 0.00005 -0.00010 -0.00005 1.96494 A12 1.88932 0.00001 0.00009 0.00008 0.00017 1.88949 A13 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A14 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A15 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A16 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A17 2.16483 0.00003 0.00012 0.00007 0.00020 2.16503 A18 2.12092 -0.00002 -0.00011 -0.00002 -0.00013 2.12079 A19 1.90850 0.00000 0.00014 -0.00002 0.00012 1.90861 A20 1.91144 0.00001 0.00000 0.00003 0.00002 1.91146 A21 1.98576 -0.00003 -0.00035 -0.00010 -0.00044 1.98532 A22 1.95482 -0.00001 -0.00004 -0.00008 -0.00012 1.95471 A23 1.87216 0.00000 0.00016 -0.00003 0.00014 1.87229 A24 1.83095 0.00003 0.00008 0.00020 0.00027 1.83123 A25 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A26 1.90850 0.00000 0.00014 -0.00002 0.00011 1.90862 A27 1.98575 -0.00002 -0.00034 -0.00009 -0.00044 1.98532 A28 1.95482 -0.00001 -0.00004 -0.00008 -0.00011 1.95471 A29 1.83096 0.00003 0.00008 0.00019 0.00027 1.83123 A30 1.87216 0.00000 0.00016 -0.00003 0.00014 1.87230 A31 1.91179 0.00000 -0.00004 0.00006 0.00001 1.91181 A32 1.90623 0.00001 -0.00004 0.00012 0.00008 1.90632 A33 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90892 A34 1.86468 0.00000 -0.00010 0.00001 -0.00010 1.86458 A35 1.93463 0.00000 0.00009 -0.00009 0.00000 1.93463 A36 1.93693 0.00001 0.00008 -0.00005 0.00004 1.93697 A37 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A38 1.91179 0.00000 -0.00005 0.00006 0.00001 1.91181 A39 1.90623 0.00001 -0.00003 0.00012 0.00008 1.90632 A40 1.93463 0.00000 0.00009 -0.00009 0.00000 1.93463 A41 1.93693 0.00001 0.00008 -0.00005 0.00004 1.93697 A42 1.86468 0.00000 -0.00010 0.00001 -0.00010 1.86458 A43 1.89806 -0.00005 0.00027 -0.00014 0.00012 1.89818 A44 1.89806 -0.00005 0.00027 -0.00014 0.00012 1.89818 A45 1.88506 0.00004 0.00005 0.00046 0.00051 1.88557 A46 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A47 1.92917 0.00000 -0.00026 0.00016 -0.00010 1.92907 A48 1.89928 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A49 1.92916 0.00000 -0.00026 0.00017 -0.00009 1.92907 A50 1.92110 0.00000 0.00040 -0.00027 0.00013 1.92123 D1 -0.99678 -0.00001 -0.00015 -0.00011 -0.00026 -0.99704 D2 -3.12552 0.00000 0.00002 0.00005 0.00007 -3.12545 D3 1.00795 0.00001 -0.00007 0.00004 -0.00003 1.00791 D4 2.14417 -0.00001 -0.00035 -0.00013 -0.00048 2.14369 D5 0.01543 0.00000 -0.00018 0.00003 -0.00014 0.01529 D6 -2.13429 0.00001 -0.00027 0.00002 -0.00025 -2.13454 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D8 3.14093 0.00000 -0.00019 -0.00002 -0.00021 3.14071 D9 -3.14093 0.00000 0.00020 0.00001 0.00021 -3.14072 D10 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 D11 3.09404 0.00001 0.00019 0.00007 0.00026 3.09430 D12 0.94595 0.00002 0.00014 0.00016 0.00031 0.94625 D13 -1.09653 0.00000 0.00027 -0.00004 0.00022 -1.09630 D14 -1.03103 -0.00001 0.00009 -0.00015 -0.00006 -1.03109 D15 3.10407 0.00000 0.00005 -0.00006 -0.00001 3.10406 D16 1.06159 -0.00002 0.00017 -0.00027 -0.00009 1.06150 D17 1.06467 -0.00001 0.00011 -0.00003 0.00008 1.06475 D18 -1.08342 0.00000 0.00007 0.00006 0.00013 -1.08329 D19 -3.12590 -0.00002 0.00019 -0.00014 0.00004 -3.12585 D20 -0.95472 -0.00001 0.00005 -0.00004 0.00002 -0.95471 D21 -3.07831 0.00000 -0.00003 0.00006 0.00003 -3.07827 D22 1.16819 0.00000 0.00014 -0.00005 0.00009 1.16828 D23 1.08175 -0.00002 -0.00005 -0.00010 -0.00015 1.08160 D24 -1.04184 -0.00001 -0.00013 0.00000 -0.00013 -1.04197 D25 -3.07853 -0.00001 0.00004 -0.00011 -0.00007 -3.07860 D26 -3.12039 -0.00001 -0.00007 0.00002 -0.00005 -3.12044 D27 1.03921 0.00000 -0.00015 0.00012 -0.00003 1.03918 D28 -0.99748 0.00000 0.00002 0.00001 0.00003 -0.99745 D29 0.99678 0.00001 0.00015 0.00013 0.00028 0.99705 D30 -2.14416 0.00001 0.00034 0.00013 0.00047 -2.14369 D31 3.12551 0.00000 -0.00002 -0.00004 -0.00006 3.12546 D32 -0.01542 0.00000 0.00017 -0.00003 0.00014 -0.01529 D33 -1.00795 -0.00001 0.00007 -0.00002 0.00005 -1.00790 D34 2.13430 -0.00001 0.00026 -0.00002 0.00024 2.13454 D35 -0.94598 -0.00002 -0.00014 -0.00015 -0.00029 -0.94626 D36 -3.09407 -0.00001 -0.00018 -0.00006 -0.00023 -3.09430 D37 1.09650 0.00000 -0.00025 0.00005 -0.00020 1.09629 D38 -3.10409 0.00000 -0.00004 0.00007 0.00003 -3.10406 D39 1.03100 0.00001 -0.00009 0.00017 0.00008 1.03108 D40 -1.06162 0.00002 -0.00016 0.00028 0.00011 -1.06151 D41 1.08340 0.00000 -0.00006 -0.00005 -0.00011 1.08329 D42 -1.06470 0.00001 -0.00010 0.00004 -0.00006 -1.06475 D43 3.12587 0.00002 -0.00018 0.00015 -0.00002 3.12584 D44 3.07829 0.00000 0.00004 -0.00005 -0.00001 3.07827 D45 -1.16821 0.00000 -0.00013 0.00006 -0.00007 -1.16828 D46 0.95471 0.00001 -0.00005 0.00005 0.00000 0.95471 D47 1.04183 0.00001 0.00014 0.00001 0.00015 1.04197 D48 3.07851 0.00001 -0.00003 0.00012 0.00009 3.07860 D49 -1.08176 0.00002 0.00006 0.00011 0.00016 -1.08159 D50 -1.03923 0.00000 0.00016 -0.00011 0.00005 -1.03918 D51 0.99746 0.00000 -0.00001 0.00000 -0.00001 0.99745 D52 3.12037 0.00001 0.00008 -0.00001 0.00006 3.12044 D53 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 D54 2.12044 0.00000 0.00014 -0.00007 0.00007 2.12051 D55 -2.13762 0.00001 0.00036 -0.00003 0.00033 -2.13729 D56 -2.12040 0.00000 -0.00015 0.00005 -0.00011 -2.12050 D57 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00001 D58 2.02514 0.00001 0.00021 0.00003 0.00024 2.02538 D59 2.13768 -0.00001 -0.00037 0.00000 -0.00037 2.13731 D60 -2.02509 -0.00001 -0.00023 -0.00005 -0.00028 -2.02537 D61 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00001 D62 1.86240 0.00002 0.00086 0.00091 0.00177 1.86417 D63 -2.30774 0.00001 0.00093 0.00080 0.00173 -2.30601 D64 -0.22630 0.00001 0.00101 0.00080 0.00180 -0.22450 D65 -1.86245 -0.00002 -0.00084 -0.00089 -0.00173 -1.86418 D66 0.22625 -0.00001 -0.00099 -0.00078 -0.00177 0.22448 D67 2.30769 -0.00001 -0.00091 -0.00078 -0.00170 2.30599 D68 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D69 2.10977 -0.00001 0.00000 -0.00002 -0.00002 2.10975 D70 -2.10428 -0.00001 -0.00002 -0.00010 -0.00012 -2.10440 D71 -2.10974 0.00001 -0.00001 0.00000 -0.00001 -2.10975 D72 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 D73 2.06915 0.00000 -0.00003 -0.00009 -0.00011 2.06904 D74 2.10430 0.00001 0.00001 0.00008 0.00009 2.10440 D75 -2.06912 0.00000 0.00001 0.00007 0.00008 -2.06904 D76 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 D77 0.37780 0.00000 -0.00172 -0.00126 -0.00298 0.37482 D78 2.43694 -0.00001 -0.00163 -0.00146 -0.00308 2.43385 D79 -1.73466 -0.00003 -0.00128 -0.00185 -0.00313 -1.73779 D80 -0.37778 0.00000 0.00171 0.00125 0.00296 -0.37482 D81 -2.43691 0.00001 0.00162 0.00145 0.00307 -2.43385 D82 1.73469 0.00002 0.00127 0.00184 0.00311 1.73780 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.005526 0.001800 NO RMS Displacement 0.000719 0.001200 YES Predicted change in Energy=-3.158113D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628330 0.669131 1.487237 2 6 0 -0.733287 1.294521 0.115720 3 6 0 -0.733201 -1.294589 0.115317 4 6 0 -0.628280 -0.669617 1.487028 5 6 0 0.434840 0.777043 -0.760684 6 1 0 0.339427 1.188096 -1.773337 7 6 0 0.434893 -0.776762 -0.760923 8 1 0 0.339514 -1.187510 -1.773703 9 1 0 -0.714208 -2.387841 0.149213 10 1 0 -0.714364 2.387765 0.149955 11 6 0 -2.039060 -0.777961 -0.557671 12 1 0 -2.103657 -1.168344 -1.581303 13 1 0 -2.903909 -1.169820 -0.013962 14 6 0 -2.039111 0.778018 -0.557431 15 1 0 -2.103731 1.168714 -1.580942 16 1 0 -2.903986 1.169652 -0.013603 17 8 0 1.723162 1.143936 -0.274731 18 8 0 1.723236 -1.143717 -0.275071 19 6 0 2.343398 0.000049 0.277449 20 1 0 -0.558788 -1.278143 2.384622 21 1 0 -0.558878 1.277383 2.385020 22 1 0 3.402623 0.000127 -0.007019 23 1 0 2.246681 -0.000118 1.372932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511022 0.000000 3 C 2.397781 2.589110 0.000000 4 C 1.338749 2.397781 1.511022 0.000000 5 C 2.489001 1.549319 2.534434 2.876676 0.000000 6 H 3.440526 2.174989 3.298677 3.875247 1.097057 7 C 2.876677 2.534435 1.549318 2.488996 1.553804 8 H 3.875250 3.298681 2.174990 3.440524 2.212411 9 H 3.338078 3.682564 1.093943 2.179318 3.487795 10 H 2.179318 1.093943 3.682565 3.338078 2.178155 11 C 2.875045 2.540410 1.557269 2.486531 2.929067 12 H 3.868959 3.289910 2.184631 3.440948 3.301804 13 H 3.288404 3.286548 2.178131 2.771581 3.936383 14 C 2.486529 1.557269 2.540411 2.875049 2.482287 15 H 3.440947 2.184630 3.289910 3.868961 2.696400 16 H 2.771580 2.178131 3.286550 3.288411 3.443840 17 O 2.976489 2.491841 3.483139 3.452833 1.424969 18 O 3.452826 3.483135 2.491836 2.976473 2.363282 19 C 3.277564 3.341827 3.341831 3.277561 2.307387 20 H 2.145231 3.434672 2.276057 1.086650 3.886391 21 H 1.086650 2.276057 3.434672 2.145231 3.336655 22 H 4.350741 4.335467 4.335469 4.350737 3.159011 23 H 2.954089 3.483802 3.483811 2.954090 2.905006 6 7 8 9 10 6 H 0.000000 7 C 2.212411 0.000000 8 H 2.375606 1.097057 0.000000 9 H 4.194482 2.178155 2.499747 0.000000 10 H 2.499746 3.487796 4.194485 4.775606 0.000000 11 C 3.316689 2.482289 2.702606 2.201507 3.503908 12 H 3.399757 2.696405 2.450810 2.532278 4.192052 13 H 4.378857 3.443841 3.690094 2.510974 4.180596 14 C 2.702598 2.929069 3.316696 3.503909 2.201507 15 H 2.450798 3.301805 3.399763 4.192051 2.532278 16 H 3.690086 3.936385 4.378865 4.180598 2.510975 17 O 2.040219 2.363282 3.097909 4.312071 2.769297 18 O 3.097915 1.424969 2.040221 2.769296 4.312065 19 C 3.103720 2.307389 3.103719 3.881678 3.881669 20 H 4.917087 3.336651 4.255212 2.500527 4.296141 21 H 4.255215 3.886393 4.917090 4.296141 2.500528 22 H 3.730191 3.159011 3.730187 4.761838 4.761832 23 H 3.866326 2.905010 3.866328 3.995694 3.995678 11 12 13 14 15 11 C 0.000000 12 H 1.097449 0.000000 13 H 1.094137 1.759819 0.000000 14 C 1.555978 2.200183 2.199387 0.000000 15 H 2.200183 2.337057 2.926508 1.097449 0.000000 16 H 2.199387 2.926506 2.339472 1.094137 1.759819 17 O 4.234154 4.658145 5.179889 3.790583 4.043750 18 O 3.790583 4.043756 4.634580 4.234153 4.658144 19 C 4.528650 4.959476 5.384027 4.528647 4.959471 20 H 3.331438 4.257610 3.356268 3.882632 4.909140 21 H 3.882629 4.909138 4.152479 3.331437 4.257609 22 H 5.524542 5.844897 6.414138 5.524540 5.844892 23 H 4.764435 5.386807 5.460792 4.764431 5.386800 16 17 18 19 20 16 H 0.000000 17 O 4.634582 0.000000 18 O 5.179887 2.287653 0.000000 19 C 5.384025 1.413532 1.413534 0.000000 20 H 4.152486 4.259803 3.507089 3.807445 0.000000 21 H 3.356267 3.507106 4.259794 3.807446 2.555526 22 H 6.414137 2.049527 2.049529 1.096759 4.800697 23 H 5.460788 2.073095 2.073095 1.099744 3.244613 21 22 23 21 H 0.000000 22 H 4.800700 0.000000 23 H 3.244609 1.800130 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632217 -0.669364 1.479906 2 6 0 0.731375 -1.294554 0.107866 3 6 0 0.731377 1.294556 0.107848 4 6 0 0.632213 0.669385 1.479896 5 6 0 -0.440415 -0.776905 -0.763533 6 1 0 -0.349282 -1.187812 -1.776640 7 6 0 -0.440415 0.776899 -0.763541 8 1 0 -0.349288 1.187794 -1.776653 9 1 0 0.712566 2.387804 0.141986 10 1 0 0.712559 -2.387802 0.142019 11 6 0 2.034373 0.777983 -0.570711 12 1 0 2.094672 1.168516 -1.594548 13 1 0 2.901517 1.169732 -0.030591 14 6 0 2.034371 -0.777995 -0.570702 15 1 0 2.094665 -1.168541 -1.594534 16 1 0 2.901515 -1.169740 -0.030580 17 8 0 -1.726691 -1.143827 -0.272213 18 8 0 -1.726687 1.143826 -0.272213 19 6 0 -2.344556 0.000000 0.282744 20 1 0 0.566523 1.277780 2.377865 21 1 0 0.566526 -1.277746 2.377883 22 1 0 -3.404970 0.000000 0.002741 23 1 0 -2.243225 0.000000 1.377810 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406897 1.1622970 1.0592397 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9065996246 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\ENDO product\ENDO product B3LYP optimisation ex 2 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 0.000090 -0.000001 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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(RB3LYP) = -500.585709604 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0092 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 0.000001900 -0.000043617 0.000020970 2 6 0.000002221 0.000024129 -0.000058406 3 6 0.000002121 -0.000024032 -0.000058301 4 6 0.000000291 0.000043585 0.000021094 5 6 -0.000056170 -0.000081231 -0.000014441 6 1 -0.000008377 -0.000006894 0.000005214 7 6 -0.000055942 0.000081538 -0.000014353 8 1 -0.000008287 0.000006823 0.000005297 9 1 0.000002438 0.000015155 0.000005274 10 1 0.000002347 -0.000015191 0.000005295 11 6 -0.000011223 -0.000031982 0.000011156 12 1 0.000003133 0.000002527 0.000004470 13 1 0.000009761 0.000003160 -0.000003600 14 6 -0.000011528 0.000031918 0.000011190 15 1 0.000003073 -0.000002625 0.000004441 16 1 0.000009754 -0.000003121 -0.000003599 17 8 0.000045109 -0.000011762 0.000043330 18 8 0.000045680 0.000012169 0.000043220 19 6 -0.000004268 -0.000000458 -0.000060956 20 1 0.000001198 -0.000011046 0.000005416 21 1 0.000001102 0.000011046 0.000005421 22 1 0.000015790 -0.000000104 0.000024611 23 1 0.000009878 0.000000014 -0.000002744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081538 RMS 0.000026769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066140 RMS 0.000011563 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.06D-07 DEPred=-3.16D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 8.84D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00465 0.00626 0.01163 0.01620 Eigenvalues --- 0.01839 0.01963 0.03013 0.03159 0.03710 Eigenvalues --- 0.04255 0.04473 0.04593 0.04838 0.04894 Eigenvalues --- 0.04942 0.05011 0.05547 0.06535 0.06869 Eigenvalues --- 0.07559 0.07568 0.07741 0.07961 0.08391 Eigenvalues --- 0.08442 0.08783 0.09669 0.10147 0.10458 Eigenvalues --- 0.11750 0.12152 0.12470 0.14613 0.16000 Eigenvalues --- 0.16845 0.18528 0.20200 0.24224 0.24763 Eigenvalues --- 0.25536 0.25783 0.27423 0.28062 0.28580 Eigenvalues --- 0.30122 0.32885 0.32901 0.33011 0.33188 Eigenvalues --- 0.33194 0.33230 0.33343 0.33385 0.33904 Eigenvalues --- 0.34489 0.35082 0.35944 0.36219 0.36344 Eigenvalues --- 0.39095 0.39298 0.51261 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.15676059D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11894 -0.02142 -0.18454 0.08133 0.00569 Iteration 1 RMS(Cart)= 0.00013941 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85542 0.00003 0.00006 0.00005 0.00011 2.85553 R2 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R3 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R4 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R5 2.06725 -0.00001 -0.00004 -0.00001 -0.00005 2.06720 R6 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R7 2.85542 0.00003 0.00006 0.00005 0.00011 2.85553 R8 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R9 2.06725 -0.00001 -0.00004 -0.00001 -0.00005 2.06720 R10 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R11 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R12 2.07314 -0.00001 -0.00004 0.00002 -0.00002 2.07312 R13 2.93626 -0.00007 -0.00021 -0.00013 -0.00033 2.93593 R14 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R15 2.07314 -0.00001 -0.00004 0.00002 -0.00002 2.07312 R16 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R17 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R18 2.06762 -0.00001 -0.00002 -0.00001 -0.00003 2.06758 R19 2.94037 0.00002 0.00000 0.00008 0.00008 2.94045 R20 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R21 2.06762 -0.00001 -0.00002 -0.00001 -0.00003 2.06758 R22 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R23 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R24 2.07257 0.00001 -0.00005 0.00008 0.00002 2.07259 R25 2.07822 0.00000 -0.00010 0.00009 -0.00001 2.07820 A1 1.99736 0.00000 -0.00003 0.00000 -0.00002 1.99734 A2 2.12079 0.00000 -0.00007 0.00001 -0.00006 2.12074 A3 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A4 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A5 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A6 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A7 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A8 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A9 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A10 1.89952 -0.00001 -0.00002 -0.00005 -0.00008 1.89944 A11 1.96494 0.00000 -0.00002 -0.00003 -0.00005 1.96488 A12 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A13 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A14 1.85139 0.00000 0.00007 0.00000 0.00007 1.85147 A15 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A16 1.99736 0.00000 -0.00003 0.00000 -0.00002 1.99734 A17 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A18 2.12079 0.00000 -0.00007 0.00001 -0.00006 2.12074 A19 1.90861 -0.00001 0.00000 -0.00003 -0.00003 1.90858 A20 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A21 1.98532 0.00000 0.00000 -0.00010 -0.00010 1.98522 A22 1.95471 0.00000 -0.00006 0.00001 -0.00004 1.95466 A23 1.87229 0.00001 -0.00001 0.00008 0.00007 1.87237 A24 1.83123 0.00000 0.00005 -0.00001 0.00005 1.83128 A25 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A26 1.90862 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A27 1.98532 0.00000 0.00000 -0.00010 -0.00010 1.98522 A28 1.95471 0.00000 -0.00006 0.00001 -0.00004 1.95466 A29 1.83123 0.00000 0.00005 0.00000 0.00005 1.83128 A30 1.87230 0.00001 -0.00001 0.00008 0.00007 1.87237 A31 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A32 1.90632 0.00000 0.00003 -0.00002 0.00000 1.90632 A33 1.90892 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A34 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A35 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A36 1.93697 0.00001 0.00003 0.00000 0.00003 1.93700 A37 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A38 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A39 1.90632 0.00000 0.00003 -0.00002 0.00000 1.90632 A40 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A41 1.93697 0.00001 0.00003 0.00000 0.00003 1.93700 A42 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A43 1.89818 0.00001 0.00001 0.00006 0.00007 1.89825 A44 1.89818 0.00001 0.00001 0.00006 0.00007 1.89825 A45 1.88557 -0.00002 0.00003 0.00001 0.00004 1.88561 A46 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A47 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A48 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A49 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A50 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 D1 -0.99704 0.00001 -0.00002 0.00001 -0.00001 -0.99705 D2 -3.12545 0.00001 0.00003 0.00003 0.00006 -3.12539 D3 1.00791 0.00001 0.00005 -0.00001 0.00004 1.00795 D4 2.14369 0.00000 -0.00010 0.00007 -0.00003 2.14366 D5 0.01529 0.00000 -0.00004 0.00009 0.00004 0.01533 D6 -2.13454 0.00000 -0.00003 0.00005 0.00002 -2.13452 D7 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D8 3.14071 0.00000 -0.00008 0.00005 -0.00002 3.14069 D9 -3.14072 0.00000 0.00008 -0.00005 0.00003 -3.14069 D10 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 D11 3.09430 0.00000 -0.00002 0.00003 0.00001 3.09431 D12 0.94625 0.00000 0.00004 0.00001 0.00005 0.94630 D13 -1.09630 0.00000 -0.00003 0.00005 0.00002 -1.09629 D14 -1.03109 0.00000 -0.00007 -0.00003 -0.00010 -1.03118 D15 3.10406 0.00000 -0.00001 -0.00005 -0.00006 3.10400 D16 1.06150 0.00000 -0.00008 -0.00001 -0.00009 1.06141 D17 1.06475 0.00000 -0.00004 0.00004 0.00001 1.06475 D18 -1.08329 0.00000 0.00003 0.00002 0.00004 -1.08325 D19 -3.12585 0.00000 -0.00005 0.00006 0.00001 -3.12584 D20 -0.95471 -0.00001 -0.00005 0.00001 -0.00004 -0.95475 D21 -3.07827 0.00000 -0.00004 0.00003 -0.00001 -3.07828 D22 1.16828 0.00000 -0.00001 -0.00001 -0.00002 1.16827 D23 1.08160 -0.00001 -0.00005 -0.00005 -0.00010 1.08150 D24 -1.04197 0.00000 -0.00004 -0.00002 -0.00006 -1.04203 D25 -3.07860 0.00000 0.00000 -0.00007 -0.00007 -3.07867 D26 -3.12044 0.00000 -0.00003 0.00002 -0.00001 -3.12045 D27 1.03918 0.00000 -0.00002 0.00004 0.00003 1.03921 D28 -0.99745 0.00000 0.00002 0.00000 0.00002 -0.99743 D29 0.99705 -0.00001 0.00002 -0.00002 0.00000 0.99705 D30 -2.14369 0.00000 0.00009 -0.00006 0.00003 -2.14366 D31 3.12546 -0.00001 -0.00004 -0.00004 -0.00007 3.12538 D32 -0.01529 0.00000 0.00004 -0.00008 -0.00004 -0.01533 D33 -1.00790 -0.00001 -0.00005 0.00000 -0.00005 -1.00795 D34 2.13454 0.00000 0.00002 -0.00005 -0.00002 2.13452 D35 -0.94626 0.00000 -0.00004 0.00000 -0.00004 -0.94631 D36 -3.09430 0.00000 0.00002 -0.00003 -0.00001 -3.09431 D37 1.09629 0.00000 0.00004 -0.00004 -0.00001 1.09629 D38 -3.10406 0.00000 0.00001 0.00005 0.00006 -3.10400 D39 1.03108 0.00000 0.00007 0.00003 0.00010 1.03118 D40 -1.06151 0.00000 0.00009 0.00001 0.00010 -1.06141 D41 1.08329 0.00000 -0.00003 -0.00002 -0.00004 1.08325 D42 -1.06475 0.00000 0.00004 -0.00004 0.00000 -1.06476 D43 3.12584 0.00000 0.00005 -0.00006 0.00000 3.12584 D44 3.07827 0.00000 0.00004 -0.00003 0.00001 3.07828 D45 -1.16828 0.00000 0.00001 0.00001 0.00002 -1.16826 D46 0.95471 0.00001 0.00005 -0.00001 0.00004 0.95475 D47 1.04197 0.00000 0.00004 0.00002 0.00006 1.04203 D48 3.07860 0.00000 0.00000 0.00006 0.00007 3.07867 D49 -1.08159 0.00001 0.00005 0.00004 0.00009 -1.08150 D50 -1.03918 0.00000 0.00002 -0.00004 -0.00003 -1.03921 D51 0.99745 0.00000 -0.00002 0.00000 -0.00002 0.99743 D52 3.12044 0.00000 0.00003 -0.00002 0.00001 3.12045 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.12051 0.00000 -0.00003 0.00000 -0.00003 2.12048 D55 -2.13729 0.00000 -0.00004 0.00010 0.00006 -2.13724 D56 -2.12050 0.00000 0.00003 0.00000 0.00003 -2.12047 D57 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.02538 0.00000 -0.00001 0.00010 0.00009 2.02548 D59 2.13731 0.00000 0.00004 -0.00010 -0.00007 2.13724 D60 -2.02537 0.00000 0.00001 -0.00011 -0.00010 -2.02547 D61 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D62 1.86417 0.00001 0.00029 0.00015 0.00044 1.86461 D63 -2.30601 0.00001 0.00028 0.00011 0.00039 -2.30562 D64 -0.22450 0.00000 0.00024 0.00016 0.00040 -0.22410 D65 -1.86418 -0.00001 -0.00029 -0.00015 -0.00043 -1.86461 D66 0.22448 0.00000 -0.00023 -0.00016 -0.00039 0.22409 D67 2.30599 -0.00001 -0.00027 -0.00010 -0.00038 2.30561 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10975 0.00000 -0.00003 0.00000 -0.00004 2.10971 D70 -2.10440 0.00000 -0.00004 0.00003 -0.00001 -2.10441 D71 -2.10975 0.00000 0.00003 0.00001 0.00004 -2.10971 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.06904 0.00000 -0.00001 0.00004 0.00003 2.06907 D74 2.10440 0.00000 0.00004 -0.00003 0.00001 2.10441 D75 -2.06904 0.00000 0.00001 -0.00004 -0.00003 -2.06907 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.37482 -0.00001 -0.00040 -0.00027 -0.00067 0.37415 D78 2.43385 0.00001 -0.00033 -0.00008 -0.00041 2.43345 D79 -1.73779 0.00000 -0.00027 -0.00028 -0.00055 -1.73834 D80 -0.37482 0.00001 0.00040 0.00027 0.00067 -0.37415 D81 -2.43385 -0.00001 0.00033 0.00007 0.00040 -2.43344 D82 1.73780 0.00000 0.00027 0.00028 0.00055 1.73834 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001144 0.001800 YES RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-4.903440D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3387 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5493 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0939 -DE/DX = 0.0 ! ! R6 R(2,14) 1.5573 -DE/DX = 0.0 ! ! R7 R(3,4) 1.511 -DE/DX = 0.0 ! ! R8 R(3,7) 1.5493 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0939 -DE/DX = 0.0 ! ! R10 R(3,11) 1.5573 -DE/DX = 0.0 ! ! R11 R(4,20) 1.0866 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0971 -DE/DX = 0.0 ! ! R13 R(5,7) 1.5538 -DE/DX = -0.0001 ! ! R14 R(5,17) 1.425 -DE/DX = 0.0001 ! ! R15 R(7,8) 1.0971 -DE/DX = 0.0 ! ! R16 R(7,18) 1.425 -DE/DX = 0.0001 ! ! R17 R(11,12) 1.0974 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0941 -DE/DX = 0.0 ! ! R19 R(11,14) 1.556 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0974 -DE/DX = 0.0 ! ! R21 R(14,16) 1.0941 -DE/DX = 0.0 ! ! R22 R(17,19) 1.4135 -DE/DX = 0.0 ! ! R23 R(18,19) 1.4135 -DE/DX = 0.0 ! ! R24 R(19,22) 1.0968 -DE/DX = 0.0 ! ! R25 R(19,23) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4404 -DE/DX = 0.0 ! ! A2 A(2,1,21) 121.5124 -DE/DX = 0.0 ! ! A3 A(4,1,21) 124.0472 -DE/DX = 0.0 ! ! A4 A(1,2,5) 108.8344 -DE/DX = 0.0 ! ! A5 A(1,2,10) 112.5825 -DE/DX = 0.0 ! ! A6 A(1,2,14) 108.2598 -DE/DX = 0.0 ! ! A7 A(5,2,10) 109.7826 -DE/DX = 0.0 ! ! A8 A(5,2,14) 106.0767 -DE/DX = 0.0 ! ! A9 A(10,2,14) 111.0691 -DE/DX = 0.0 ! ! A10 A(4,3,7) 108.8342 -DE/DX = 0.0 ! ! A11 A(4,3,9) 112.5825 -DE/DX = 0.0 ! ! A12 A(4,3,11) 108.2598 -DE/DX = 0.0 ! ! A13 A(7,3,9) 109.7826 -DE/DX = 0.0 ! ! A14 A(7,3,11) 106.0769 -DE/DX = 0.0 ! ! A15 A(9,3,11) 111.069 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4404 -DE/DX = 0.0 ! ! A17 A(1,4,20) 124.0472 -DE/DX = 0.0 ! ! A18 A(3,4,20) 121.5124 -DE/DX = 0.0 ! ! A19 A(2,5,6) 109.3555 -DE/DX = 0.0 ! ! A20 A(2,5,7) 109.5188 -DE/DX = 0.0 ! ! A21 A(2,5,17) 113.7505 -DE/DX = 0.0 ! ! A22 A(6,5,7) 111.9964 -DE/DX = 0.0 ! ! A23 A(6,5,17) 107.2744 -DE/DX = 0.0 ! ! A24 A(7,5,17) 104.9216 -DE/DX = 0.0 ! ! A25 A(3,7,5) 109.5188 -DE/DX = 0.0 ! ! A26 A(3,7,8) 109.3557 -DE/DX = 0.0 ! ! A27 A(3,7,18) 113.7502 -DE/DX = 0.0 ! ! A28 A(5,7,8) 111.9964 -DE/DX = 0.0 ! ! A29 A(5,7,18) 104.9216 -DE/DX = 0.0 ! ! A30 A(8,7,18) 107.2746 -DE/DX = 0.0 ! ! A31 A(3,11,12) 109.5384 -DE/DX = 0.0 ! ! A32 A(3,11,13) 109.2239 -DE/DX = 0.0 ! ! A33 A(3,11,14) 109.3728 -DE/DX = 0.0 ! ! A34 A(12,11,13) 106.8328 -DE/DX = 0.0 ! ! A35 A(12,11,14) 110.8462 -DE/DX = 0.0 ! ! A36 A(13,11,14) 110.98 -DE/DX = 0.0 ! ! A37 A(2,14,11) 109.3727 -DE/DX = 0.0 ! ! A38 A(2,14,15) 109.5384 -DE/DX = 0.0 ! ! A39 A(2,14,16) 109.2239 -DE/DX = 0.0 ! ! A40 A(11,14,15) 110.8462 -DE/DX = 0.0 ! ! A41 A(11,14,16) 110.98 -DE/DX = 0.0 ! ! A42 A(15,14,16) 106.8328 -DE/DX = 0.0 ! ! A43 A(5,17,19) 108.7577 -DE/DX = 0.0 ! ! A44 A(7,18,19) 108.7577 -DE/DX = 0.0 ! ! A45 A(17,19,18) 108.0351 -DE/DX = 0.0 ! ! A46 A(17,19,22) 108.8076 -DE/DX = 0.0 ! ! A47 A(17,19,23) 110.5276 -DE/DX = 0.0 ! ! A48 A(18,19,22) 108.8077 -DE/DX = 0.0 ! ! A49 A(18,19,23) 110.5275 -DE/DX = 0.0 ! ! A50 A(22,19,23) 110.0782 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -57.1263 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -179.0748 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) 57.7492 -DE/DX = 0.0 ! ! D4 D(21,1,2,5) 122.8245 -DE/DX = 0.0 ! ! D5 D(21,1,2,10) 0.876 -DE/DX = 0.0 ! ! D6 D(21,1,2,14) -122.3 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0004 -DE/DX = 0.0 ! ! D8 D(2,1,4,20) 179.9497 -DE/DX = 0.0 ! ! D9 D(21,1,4,3) -179.9498 -DE/DX = 0.0 ! ! D10 D(21,1,4,20) 0.0003 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) 177.2901 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) 54.2164 -DE/DX = 0.0 ! ! D13 D(1,2,5,17) -62.8136 -DE/DX = 0.0 ! ! D14 D(10,2,5,6) -59.0769 -DE/DX = 0.0 ! ! D15 D(10,2,5,7) 177.8494 -DE/DX = 0.0 ! ! D16 D(10,2,5,17) 60.8194 -DE/DX = 0.0 ! ! D17 D(14,2,5,6) 61.0056 -DE/DX = 0.0 ! ! D18 D(14,2,5,7) -62.0681 -DE/DX = 0.0 ! ! D19 D(14,2,5,17) -179.0981 -DE/DX = 0.0 ! ! D20 D(1,2,14,11) -54.7006 -DE/DX = 0.0 ! ! D21 D(1,2,14,15) -176.3721 -DE/DX = 0.0 ! ! D22 D(1,2,14,16) 66.9377 -DE/DX = 0.0 ! ! D23 D(5,2,14,11) 61.971 -DE/DX = 0.0 ! ! D24 D(5,2,14,15) -59.7005 -DE/DX = 0.0 ! ! D25 D(5,2,14,16) -176.3907 -DE/DX = 0.0 ! ! D26 D(10,2,14,11) -178.7878 -DE/DX = 0.0 ! ! D27 D(10,2,14,15) 59.5406 -DE/DX = 0.0 ! ! D28 D(10,2,14,16) -57.1495 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 57.127 -DE/DX = 0.0 ! ! D30 D(7,3,4,20) -122.8245 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) 179.0755 -DE/DX = 0.0 ! ! D32 D(9,3,4,20) -0.876 -DE/DX = 0.0 ! ! D33 D(11,3,4,1) -57.7486 -DE/DX = 0.0 ! ! D34 D(11,3,4,20) 122.2999 -DE/DX = 0.0 ! ! D35 D(4,3,7,5) -54.2168 -DE/DX = 0.0 ! ! D36 D(4,3,7,8) -177.2905 -DE/DX = 0.0 ! ! D37 D(4,3,7,18) 62.813 -DE/DX = 0.0 ! ! D38 D(9,3,7,5) -177.8497 -DE/DX = 0.0 ! ! D39 D(9,3,7,8) 59.0766 -DE/DX = 0.0 ! ! D40 D(9,3,7,18) -60.8199 -DE/DX = 0.0 ! ! D41 D(11,3,7,5) 62.0678 -DE/DX = 0.0 ! ! D42 D(11,3,7,8) -61.006 -DE/DX = 0.0 ! ! D43 D(11,3,7,18) 179.0976 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 176.3722 -DE/DX = 0.0 ! ! D45 D(4,3,11,13) -66.9377 -DE/DX = 0.0 ! ! D46 D(4,3,11,14) 54.7007 -DE/DX = 0.0 ! ! D47 D(7,3,11,12) 59.7007 -DE/DX = 0.0 ! ! D48 D(7,3,11,13) 176.3909 -DE/DX = 0.0 ! ! D49 D(7,3,11,14) -61.9708 -DE/DX = 0.0 ! ! D50 D(9,3,11,12) -59.5406 -DE/DX = 0.0 ! ! D51 D(9,3,11,13) 57.1495 -DE/DX = 0.0 ! ! D52 D(9,3,11,14) 178.7879 -DE/DX = 0.0 ! ! D53 D(2,5,7,3) 0.0002 -DE/DX = 0.0 ! ! D54 D(2,5,7,8) 121.4964 -DE/DX = 0.0 ! ! D55 D(2,5,7,18) -122.4579 -DE/DX = 0.0 ! ! D56 D(6,5,7,3) -121.4959 -DE/DX = 0.0 ! ! D57 D(6,5,7,8) 0.0003 -DE/DX = 0.0 ! ! D58 D(6,5,7,18) 116.046 -DE/DX = 0.0 ! ! D59 D(17,5,7,3) 122.4587 -DE/DX = 0.0 ! ! D60 D(17,5,7,8) -116.0451 -DE/DX = 0.0 ! ! D61 D(17,5,7,18) 0.0005 -DE/DX = 0.0 ! ! D62 D(2,5,17,19) 106.8089 -DE/DX = 0.0 ! ! D63 D(6,5,17,19) -132.1244 -DE/DX = 0.0 ! ! D64 D(7,5,17,19) -12.8627 -DE/DX = 0.0 ! ! D65 D(3,7,18,19) -106.8096 -DE/DX = 0.0 ! ! D66 D(5,7,18,19) 12.8618 -DE/DX = 0.0 ! ! D67 D(8,7,18,19) 132.1235 -DE/DX = 0.0 ! ! D68 D(3,11,14,2) -0.0001 -DE/DX = 0.0 ! ! D69 D(3,11,14,15) 120.8795 -DE/DX = 0.0 ! ! D70 D(3,11,14,16) -120.5732 -DE/DX = 0.0 ! ! D71 D(12,11,14,2) -120.8798 -DE/DX = 0.0 ! ! D72 D(12,11,14,15) -0.0001 -DE/DX = 0.0 ! ! D73 D(12,11,14,16) 118.5471 -DE/DX = 0.0 ! ! D74 D(13,11,14,2) 120.573 -DE/DX = 0.0 ! ! D75 D(13,11,14,15) -118.5474 -DE/DX = 0.0 ! ! D76 D(13,11,14,16) -0.0001 -DE/DX = 0.0 ! ! D77 D(5,17,19,18) 21.4759 -DE/DX = 0.0 ! ! D78 D(5,17,19,22) 139.4495 -DE/DX = 0.0 ! ! D79 D(5,17,19,23) -99.5679 -DE/DX = 0.0 ! ! D80 D(7,18,19,17) -21.4755 -DE/DX = 0.0 ! ! D81 D(7,18,19,22) -139.4491 -DE/DX = 0.0 ! ! D82 D(7,18,19,23) 99.5684 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628330 0.669131 1.487237 2 6 0 -0.733287 1.294521 0.115720 3 6 0 -0.733201 -1.294589 0.115317 4 6 0 -0.628280 -0.669617 1.487028 5 6 0 0.434840 0.777043 -0.760684 6 1 0 0.339427 1.188096 -1.773337 7 6 0 0.434893 -0.776762 -0.760923 8 1 0 0.339514 -1.187510 -1.773703 9 1 0 -0.714208 -2.387841 0.149213 10 1 0 -0.714364 2.387765 0.149955 11 6 0 -2.039060 -0.777961 -0.557671 12 1 0 -2.103657 -1.168344 -1.581303 13 1 0 -2.903909 -1.169820 -0.013962 14 6 0 -2.039111 0.778018 -0.557431 15 1 0 -2.103731 1.168714 -1.580942 16 1 0 -2.903986 1.169652 -0.013603 17 8 0 1.723162 1.143936 -0.274731 18 8 0 1.723236 -1.143717 -0.275071 19 6 0 2.343398 0.000049 0.277449 20 1 0 -0.558788 -1.278143 2.384622 21 1 0 -0.558878 1.277383 2.385020 22 1 0 3.402623 0.000127 -0.007019 23 1 0 2.246681 -0.000118 1.372932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511022 0.000000 3 C 2.397781 2.589110 0.000000 4 C 1.338749 2.397781 1.511022 0.000000 5 C 2.489001 1.549319 2.534434 2.876676 0.000000 6 H 3.440526 2.174989 3.298677 3.875247 1.097057 7 C 2.876677 2.534435 1.549318 2.488996 1.553804 8 H 3.875250 3.298681 2.174990 3.440524 2.212411 9 H 3.338078 3.682564 1.093943 2.179318 3.487795 10 H 2.179318 1.093943 3.682565 3.338078 2.178155 11 C 2.875045 2.540410 1.557269 2.486531 2.929067 12 H 3.868959 3.289910 2.184631 3.440948 3.301804 13 H 3.288404 3.286548 2.178131 2.771581 3.936383 14 C 2.486529 1.557269 2.540411 2.875049 2.482287 15 H 3.440947 2.184630 3.289910 3.868961 2.696400 16 H 2.771580 2.178131 3.286550 3.288411 3.443840 17 O 2.976489 2.491841 3.483139 3.452833 1.424969 18 O 3.452826 3.483135 2.491836 2.976473 2.363282 19 C 3.277564 3.341827 3.341831 3.277561 2.307387 20 H 2.145231 3.434672 2.276057 1.086650 3.886391 21 H 1.086650 2.276057 3.434672 2.145231 3.336655 22 H 4.350741 4.335467 4.335469 4.350737 3.159011 23 H 2.954089 3.483802 3.483811 2.954090 2.905006 6 7 8 9 10 6 H 0.000000 7 C 2.212411 0.000000 8 H 2.375606 1.097057 0.000000 9 H 4.194482 2.178155 2.499747 0.000000 10 H 2.499746 3.487796 4.194485 4.775606 0.000000 11 C 3.316689 2.482289 2.702606 2.201507 3.503908 12 H 3.399757 2.696405 2.450810 2.532278 4.192052 13 H 4.378857 3.443841 3.690094 2.510974 4.180596 14 C 2.702598 2.929069 3.316696 3.503909 2.201507 15 H 2.450798 3.301805 3.399763 4.192051 2.532278 16 H 3.690086 3.936385 4.378865 4.180598 2.510975 17 O 2.040219 2.363282 3.097909 4.312071 2.769297 18 O 3.097915 1.424969 2.040221 2.769296 4.312065 19 C 3.103720 2.307389 3.103719 3.881678 3.881669 20 H 4.917087 3.336651 4.255212 2.500527 4.296141 21 H 4.255215 3.886393 4.917090 4.296141 2.500528 22 H 3.730191 3.159011 3.730187 4.761838 4.761832 23 H 3.866326 2.905010 3.866328 3.995694 3.995678 11 12 13 14 15 11 C 0.000000 12 H 1.097449 0.000000 13 H 1.094137 1.759819 0.000000 14 C 1.555978 2.200183 2.199387 0.000000 15 H 2.200183 2.337057 2.926508 1.097449 0.000000 16 H 2.199387 2.926506 2.339472 1.094137 1.759819 17 O 4.234154 4.658145 5.179889 3.790583 4.043750 18 O 3.790583 4.043756 4.634580 4.234153 4.658144 19 C 4.528650 4.959476 5.384027 4.528647 4.959471 20 H 3.331438 4.257610 3.356268 3.882632 4.909140 21 H 3.882629 4.909138 4.152479 3.331437 4.257609 22 H 5.524542 5.844897 6.414138 5.524540 5.844892 23 H 4.764435 5.386807 5.460792 4.764431 5.386800 16 17 18 19 20 16 H 0.000000 17 O 4.634582 0.000000 18 O 5.179887 2.287653 0.000000 19 C 5.384025 1.413532 1.413534 0.000000 20 H 4.152486 4.259803 3.507089 3.807445 0.000000 21 H 3.356267 3.507106 4.259794 3.807446 2.555526 22 H 6.414137 2.049527 2.049529 1.096759 4.800697 23 H 5.460788 2.073095 2.073095 1.099744 3.244613 21 22 23 21 H 0.000000 22 H 4.800700 0.000000 23 H 3.244609 1.800130 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632217 -0.669364 1.479906 2 6 0 0.731375 -1.294554 0.107866 3 6 0 0.731377 1.294556 0.107848 4 6 0 0.632213 0.669385 1.479896 5 6 0 -0.440415 -0.776905 -0.763533 6 1 0 -0.349282 -1.187812 -1.776640 7 6 0 -0.440415 0.776899 -0.763541 8 1 0 -0.349288 1.187794 -1.776653 9 1 0 0.712566 2.387804 0.141986 10 1 0 0.712559 -2.387802 0.142019 11 6 0 2.034373 0.777983 -0.570711 12 1 0 2.094672 1.168516 -1.594548 13 1 0 2.901517 1.169732 -0.030591 14 6 0 2.034371 -0.777995 -0.570702 15 1 0 2.094665 -1.168541 -1.594534 16 1 0 2.901515 -1.169740 -0.030580 17 8 0 -1.726691 -1.143827 -0.272213 18 8 0 -1.726687 1.143826 -0.272213 19 6 0 -2.344556 0.000000 0.282744 20 1 0 0.566523 1.277780 2.377865 21 1 0 0.566526 -1.277746 2.377883 22 1 0 -3.404970 0.000000 0.002741 23 1 0 -2.243225 0.000000 1.377810 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406897 1.1622970 1.0592397 ********************************************************************** 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) (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) (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) (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) (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) (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 -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23840 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27201 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63616 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95744 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14582 4.02867 4.18226 4.20413 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 C 1S 0.00001 -0.00001 -0.00005 -0.00012 0.00020 2 2S 0.00000 -0.00006 -0.00010 -0.00028 0.00057 3 2PX -0.00003 -0.00002 0.00006 0.00001 0.00003 4 2PY -0.00001 -0.00004 -0.00003 -0.00007 -0.00006 5 2PZ -0.00002 0.00000 0.00000 0.00016 -0.00023 6 3S -0.00008 0.00025 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2 C 0.360505 5.082384 0.008009 -0.045469 0.343219 -0.064674 3 C -0.045470 0.008009 5.082383 0.360505 -0.048107 0.002838 4 C 0.664726 -0.045469 0.360505 4.941697 -0.028431 0.000872 5 C -0.026688 0.343219 -0.048107 -0.028431 4.892628 0.365725 6 H 0.005960 -0.064674 0.002838 0.000872 0.365725 0.627301 7 C -0.028431 -0.048107 0.343219 -0.026688 0.331144 -0.034798 8 H 0.000872 0.002838 -0.064674 0.005960 -0.034799 -0.005568 9 H 0.006232 0.000148 0.369219 -0.036686 0.005480 -0.000193 10 H -0.036686 0.369219 0.000148 0.006232 -0.037270 -0.003932 11 C -0.030770 -0.043914 0.327553 -0.029883 -0.016249 0.000491 12 H 0.000968 0.001133 -0.036319 0.005205 0.001435 -0.000441 13 H 0.002201 0.001518 -0.025572 -0.004543 0.000220 0.000020 14 C -0.029883 0.327552 -0.043914 -0.030771 -0.033795 0.000160 15 H 0.005205 -0.036319 0.001133 0.000968 -0.005205 0.006535 16 H -0.004543 -0.025572 0.001518 0.002201 0.003783 -0.000230 17 O 0.005344 -0.049862 0.000024 -0.000935 0.246286 -0.041649 18 O -0.000935 0.000023 -0.049862 0.005344 -0.036360 0.002296 19 C 0.001171 0.000408 0.000408 0.001171 -0.059601 0.006309 20 H -0.047095 0.005446 -0.042708 0.367828 0.000063 0.000019 21 H 0.367828 -0.042708 0.005446 -0.047095 0.002309 -0.000173 22 H 0.000368 -0.000444 -0.000444 0.000368 0.003252 0.000260 23 H 0.001422 0.002649 0.002649 0.001422 0.001235 -0.000527 7 8 9 10 11 12 1 C -0.028431 0.000872 0.006232 -0.036686 -0.030770 0.000968 2 C -0.048107 0.002838 0.000148 0.369219 -0.043914 0.001133 3 C 0.343219 -0.064674 0.369219 0.000148 0.327553 -0.036319 4 C -0.026688 0.005960 -0.036686 0.006232 -0.029883 0.005205 5 C 0.331144 -0.034799 0.005480 -0.037270 -0.016249 0.001435 6 H -0.034798 -0.005568 -0.000193 -0.003932 0.000491 -0.000441 7 C 4.892628 0.365725 -0.037270 0.005480 -0.033795 -0.005205 8 H 0.365725 0.627302 -0.003932 -0.000193 0.000160 0.006535 9 H -0.037270 -0.003932 0.606830 0.000001 -0.036562 -0.001858 10 H 0.005480 -0.000193 0.000001 0.606830 0.005288 -0.000157 11 C -0.033795 0.000160 -0.036562 0.005288 5.111680 0.360620 12 H -0.005205 0.006535 -0.001858 -0.000157 0.360620 0.605968 13 H 0.003783 -0.000230 -0.002562 -0.000133 0.367223 -0.036783 14 C -0.016249 0.000491 0.005288 -0.036562 0.351543 -0.032473 15 H 0.001435 -0.000441 -0.000157 -0.001858 -0.032473 -0.008683 16 H 0.000220 0.000020 -0.000133 -0.002562 -0.030269 0.004279 17 O -0.036360 0.002296 -0.000065 0.000432 0.000215 0.000001 18 O 0.246286 -0.041649 0.000432 -0.000065 0.002811 0.000069 19 C -0.059601 0.006308 -0.000365 -0.000365 -0.000047 -0.000008 20 H 0.002309 -0.000173 -0.005661 -0.000137 0.003026 -0.000170 21 H 0.000063 0.000019 -0.000137 -0.005661 -0.000116 0.000018 22 H 0.003252 0.000260 -0.000004 -0.000004 0.000014 0.000000 23 H 0.001236 -0.000527 0.000090 0.000090 -0.000086 -0.000003 13 14 15 16 17 18 1 C 0.002201 -0.029883 0.005205 -0.004543 0.005344 -0.000935 2 C 0.001518 0.327552 -0.036319 -0.025572 -0.049862 0.000023 3 C -0.025572 -0.043914 0.001133 0.001518 0.000024 -0.049862 4 C -0.004543 -0.030771 0.000968 0.002201 -0.000935 0.005344 5 C 0.000220 -0.033795 -0.005205 0.003783 0.246286 -0.036360 6 H 0.000020 0.000160 0.006535 -0.000230 -0.041649 0.002296 7 C 0.003783 -0.016249 0.001435 0.000220 -0.036360 0.246286 8 H -0.000230 0.000491 -0.000441 0.000020 0.002296 -0.041649 9 H -0.002562 0.005288 -0.000157 -0.000133 -0.000065 0.000432 10 H -0.000133 -0.036562 -0.001858 -0.002562 0.000432 -0.000065 11 C 0.367223 0.351543 -0.032473 -0.030269 0.000215 0.002811 12 H -0.036783 -0.032473 -0.008683 0.004279 0.000001 0.000069 13 H 0.583397 -0.030269 0.004279 -0.009863 0.000001 -0.000061 14 C -0.030269 5.111680 0.360620 0.367223 0.002811 0.000215 15 H 0.004279 0.360620 0.605968 -0.036783 0.000069 0.000001 16 H -0.009863 0.367223 -0.036783 0.583397 -0.000061 0.000001 17 O 0.000001 0.002811 0.000069 -0.000061 8.247637 -0.048660 18 O -0.000061 0.000215 0.000001 0.000001 -0.048660 8.247639 19 C 0.000002 -0.000047 -0.000008 0.000002 0.264798 0.264797 20 H 0.000506 -0.000116 0.000018 -0.000009 -0.000027 0.000132 21 H -0.000009 0.003026 -0.000170 0.000506 0.000132 -0.000027 22 H 0.000000 0.000014 0.000000 0.000000 -0.034085 -0.034085 23 H 0.000001 -0.000086 -0.000003 0.000001 -0.049625 -0.049626 19 20 21 22 23 1 C 0.001171 -0.047095 0.367828 0.000368 0.001422 2 C 0.000408 0.005446 -0.042708 -0.000444 0.002649 3 C 0.000408 -0.042708 0.005446 -0.000444 0.002649 4 C 0.001171 0.367828 -0.047095 0.000368 0.001422 5 C -0.059601 0.000063 0.002309 0.003252 0.001235 6 H 0.006309 0.000019 -0.000173 0.000260 -0.000527 7 C -0.059601 0.002309 0.000063 0.003252 0.001236 8 H 0.006308 -0.000173 0.000019 0.000260 -0.000527 9 H -0.000365 -0.005661 -0.000137 -0.000004 0.000090 10 H -0.000365 -0.000137 -0.005661 -0.000004 0.000090 11 C -0.000047 0.003026 -0.000116 0.000014 -0.000086 12 H -0.000008 -0.000170 0.000018 0.000000 -0.000003 13 H 0.000002 0.000506 -0.000009 0.000000 0.000001 14 C -0.000047 -0.000116 0.003026 0.000014 -0.000086 15 H -0.000008 0.000018 -0.000170 0.000000 -0.000003 16 H 0.000002 -0.000009 0.000506 0.000000 0.000001 17 O 0.264798 -0.000027 0.000132 -0.034085 -0.049625 18 O 0.264797 0.000132 -0.000027 -0.034085 -0.049626 19 C 4.639602 -0.000082 -0.000082 0.364983 0.358832 20 H -0.000082 0.592201 -0.006758 -0.000003 0.000313 21 H -0.000082 -0.006758 0.592201 -0.000003 0.000313 22 H 0.364983 -0.000003 -0.000003 0.627355 -0.069859 23 H 0.358832 0.000313 0.000313 -0.069859 0.673620 Mulliken charges: 1 1 C -0.113997 2 C -0.147984 3 C -0.147984 4 C -0.113997 5 C 0.129725 6 H 0.133402 7 C 0.129725 8 H 0.133401 9 H 0.131865 10 H 0.131865 11 C -0.276459 12 H 0.135870 13 H 0.146875 14 C -0.276459 15 H 0.135870 16 H 0.146875 17 O -0.508716 18 O -0.508717 19 C 0.211414 20 H 0.131078 21 H 0.131078 22 H 0.138805 23 H 0.126466 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017081 2 C -0.016119 3 C -0.016118 4 C 0.017080 5 C 0.263126 7 C 0.263126 11 C 0.006286 14 C 0.006286 17 O -0.508716 18 O -0.508717 19 C 0.476685 Electronic spatial extent (au): = 1343.1043 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= -1.9486 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= -1.9486 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3699 YYY= 0.0000 ZZZ= -1.2827 XYY= 6.8157 XXY= 0.0000 XXZ= 3.2840 XZZ= -5.0457 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7044 YYYY= -445.6099 ZZZZ= -349.6676 XXXY= 0.0000 XXXZ= -5.4134 YYYX= 0.0001 YYYZ= 0.0001 ZZZX= 2.3188 ZZZY= 0.0000 XXYY= -250.0535 XXZZ= -222.8158 YYZZ= -128.5711 XXYZ= 0.0000 YYXZ= 0.8283 ZZXY= 0.0000 N-N= 6.749065996246D+02 E-N=-2.515053729964D+03 KE= 4.960199760372D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148004 29.025979 2 O -19.147999 29.025868 3 O -10.270339 15.888441 4 O -10.237730 15.886682 5 O -10.237544 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885559 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079004 2.271091 13 O -0.988644 2.734629 14 O -0.863257 1.364114 15 O -0.751948 1.611602 16 O -0.750885 1.498670 17 O -0.742103 1.487951 18 O -0.639410 1.697249 19 O -0.613844 1.655556 20 O -0.594222 1.496207 21 O -0.592836 1.385348 22 O -0.528678 1.004353 23 O -0.499175 1.573287 24 O -0.497107 1.188450 25 O -0.482779 1.455074 26 O -0.463443 1.149508 27 O -0.438168 1.470877 28 O -0.425412 1.185424 29 O -0.410118 1.247949 30 O -0.400080 1.349448 31 O -0.392427 1.552681 32 O -0.380534 1.272568 33 O -0.377142 1.418571 34 O -0.348714 1.567190 35 O -0.344939 1.574099 36 O -0.325572 2.237098 37 O -0.309059 1.459702 38 O -0.302317 1.580019 39 O -0.261940 1.612200 40 O -0.257652 2.138162 41 O -0.232181 1.732971 42 V 0.017470 1.384898 43 V 0.076171 0.907068 44 V 0.097385 1.288847 45 V 0.116761 0.925707 46 V 0.126804 1.647543 47 V 0.139418 1.036993 48 V 0.145294 1.227530 49 V 0.145501 1.326041 50 V 0.161940 1.279271 51 V 0.163582 1.437121 52 V 0.165199 1.462200 53 V 0.184129 1.231458 54 V 0.185445 1.244468 55 V 0.195132 1.330529 56 V 0.206792 1.720888 57 V 0.211609 1.642459 58 V 0.224739 1.678901 59 V 0.228397 1.345000 60 V 0.238404 2.262695 61 V 0.239835 1.342935 62 V 0.256817 1.671848 63 V 0.284357 1.908807 64 V 0.316902 2.134029 65 V 0.344927 1.940991 66 V 0.412314 2.084088 67 V 0.414581 2.306897 68 V 0.482693 1.591794 69 V 0.507009 2.120536 70 V 0.527164 1.955152 71 V 0.535600 1.884533 72 V 0.540798 2.627007 73 V 0.559944 2.117059 74 V 0.564685 2.336893 75 V 0.581442 1.864692 76 V 0.596313 2.428202 77 V 0.607634 2.275313 78 V 0.616797 2.488698 79 V 0.637086 2.072862 80 V 0.639006 2.727392 81 V 0.655241 2.555911 82 V 0.686248 2.595890 83 V 0.686550 2.258102 84 V 0.708334 2.306675 85 V 0.730287 2.110506 86 V 0.752589 2.250407 87 V 0.794190 2.417480 88 V 0.802983 2.483145 89 V 0.817738 2.356046 90 V 0.825673 2.815876 91 V 0.838850 2.570418 92 V 0.841881 2.706112 93 V 0.854249 2.520649 94 V 0.856023 2.398223 95 V 0.857284 2.699941 96 V 0.876614 2.743622 97 V 0.888610 2.396603 98 V 0.889501 2.818867 99 V 0.899358 2.612433 100 V 0.919023 2.545508 101 V 0.931547 2.697239 102 V 0.948391 2.792770 103 V 0.962358 2.762708 104 V 0.964046 2.503745 105 V 0.977222 2.597598 106 V 1.008644 2.595915 107 V 1.070068 2.655770 108 V 1.107316 2.604101 109 V 1.108403 2.749571 110 V 1.147202 2.600378 111 V 1.178598 2.470596 112 V 1.195583 2.769848 113 V 1.215934 2.252883 114 V 1.272005 2.385678 115 V 1.284792 2.421365 116 V 1.300880 2.671118 117 V 1.385272 2.960376 118 V 1.393040 2.854091 119 V 1.479630 2.625838 120 V 1.495970 2.645312 121 V 1.503249 2.698775 122 V 1.566464 2.836018 123 V 1.618787 2.806166 124 V 1.636165 2.820499 125 V 1.681342 2.894473 126 V 1.707063 3.007277 127 V 1.707860 2.953005 128 V 1.712532 3.023380 129 V 1.746572 3.099276 130 V 1.749884 3.004561 131 V 1.761732 3.038214 132 V 1.798944 3.075318 133 V 1.834616 3.160425 134 V 1.851491 3.053068 135 V 1.865301 3.147529 136 V 1.878028 3.566525 137 V 1.928310 3.416692 138 V 1.957436 3.268098 139 V 1.959291 3.422002 140 V 1.999322 3.447021 141 V 2.013071 3.952876 142 V 2.026600 3.614264 143 V 2.043205 3.410292 144 V 2.045762 3.629229 145 V 2.059921 3.704479 146 V 2.110503 3.472696 147 V 2.117962 3.452022 148 V 2.137187 3.626194 149 V 2.218587 3.817072 150 V 2.222344 3.630898 151 V 2.245368 3.718510 152 V 2.250942 3.954192 153 V 2.282062 3.635575 154 V 2.285167 3.656075 155 V 2.310644 3.676150 156 V 2.364174 3.797317 157 V 2.417373 3.754906 158 V 2.420580 3.906933 159 V 2.446787 3.920771 160 V 2.454272 3.866001 161 V 2.483784 3.936185 162 V 2.494380 3.967512 163 V 2.546862 4.033786 164 V 2.589886 4.107256 165 V 2.630361 4.334971 166 V 2.667282 4.166692 167 V 2.674616 4.225478 168 V 2.696778 4.184090 169 V 2.699857 4.172214 170 V 2.702998 4.205270 171 V 2.743157 4.380079 172 V 2.819710 4.336337 173 V 2.843540 4.520619 174 V 2.878590 4.677367 175 V 2.888332 4.567137 176 V 2.937281 4.677532 177 V 2.970388 4.504516 178 V 3.145816 5.105373 179 V 4.028670 10.807899 180 V 4.182260 10.211091 181 V 4.204131 10.679774 182 V 4.275298 10.184718 183 V 4.293748 10.399079 184 V 4.418461 10.691710 185 V 4.422061 10.511265 186 V 4.564748 10.565206 187 V 4.570098 10.684281 188 V 4.723815 11.154858 189 V 4.981175 11.893038 Total kinetic energy from orbitals= 4.960199760372D+02 1|1| IMPERIAL COLLEGE-CHWS-286|FOpt|RB3LYP|6-31G(d)|C9H12O2|JJR115|21- Feb-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity gfprint integr al=grid=ultrafine pop=full||ENDO product B3LYP optimisation ex 2 jjr11 5||0,1|C,-0.6283296036,0.6691312029,1.4872367444|C,-0.7332865936,1.294 5214998,0.1157198982|C,-0.733200594,-1.2945885877,0.1153174082|C,-0.62 82799539,-0.6696174817,1.4870283241|C,0.4348401656,0.7770426779,-0.760 6842949|H,0.339426907,1.1880962338,-1.7733367257|C,0.4348931821,-0.776 7617579,-0.760923211|H,0.3395140658,-1.1875097874,-1.773703013|H,-0.71 42082793,-2.3878412368,0.1492134525|H,-0.7143642739,2.3877648452,0.149 9549185|C,-2.0390604745,-0.7779606858,-0.557671258|H,-2.1036572203,-1. 1683436306,-1.581303376|H,-2.9039087212,-1.1698197524,-0.0139623514|C, -2.0391111319,0.7780177741,-0.5574309804|H,-2.1037306821,1.1687135146, -1.5809423223|H,-2.9039862609,1.1696521355,-0.0136029718|O,1.723162336 2,1.1439363138,-0.2747310599|O,1.7232362036,-1.1437166719,-0.275070951 |C,2.3433982613,0.0000487974,0.2774485126|H,-0.5587875239,-1.278143335 2,2.3846222203|H,-0.5588777858,1.2773825884,2.3850197951|H,3.402623467 2,0.0001265093,-0.0070185467|H,2.2466805101,-0.0001181652,1.3729317881 ||Version=EM64W-G09RevD.01|State=1-A|HF=-500.5857096|RMSD=4.296e-009|R MSF=2.677e-005|Dipole=-0.6590034,-0.0000249,0.0374379|Quadrupole=-0.69 58813,-1.3341166,2.0299979,-0.0001953,1.4603003,-0.0004477|PG=C01 [X(C 9H12O2)]||@ SATCHEL PAIGE'S GUIDE TO LONGEVITY 1. AVOID FRIED MEATS, WHICH ANGRY UP THE BLOOD. 2. IF YOUR STOMACH DISPUTES YOU, LIE DOWN AND PACIFY IT WITH COOL THOUGHTS. 3. KEEP THE JUICES FLOWING BY JANGLING AROUND GENTLY AS YOU MOVE. 4. GO VERY LIGHT ON THE VICES, SUCH AS CARRYING ON IN SOCIETY. THE SOCIAL RUMBLE AIN'T RESTFUL. 5. AVOID RUNNING AT ALL TIMES. 6. DON'T LOOK BACK. SOMETHING MAY BE GAINING ON YOU. Job cpu time: 0 days 0 hours 9 minutes 58.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 20:33:24 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\ENDO product\ENDO product B3LYP optimisation ex 2 jjr115.chk" ------------------------------------------- ENDO product B3LYP optimisation ex 2 jjr115 ------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6283296036,0.6691312029,1.4872367444 C,0,-0.7332865936,1.2945214998,0.1157198982 C,0,-0.733200594,-1.2945885877,0.1153174082 C,0,-0.6282799539,-0.6696174817,1.4870283241 C,0,0.4348401656,0.7770426779,-0.7606842949 H,0,0.339426907,1.1880962338,-1.7733367257 C,0,0.4348931821,-0.7767617579,-0.760923211 H,0,0.3395140658,-1.1875097874,-1.773703013 H,0,-0.7142082793,-2.3878412368,0.1492134525 H,0,-0.7143642739,2.3877648452,0.1499549185 C,0,-2.0390604745,-0.7779606858,-0.557671258 H,0,-2.1036572203,-1.1683436306,-1.581303376 H,0,-2.9039087212,-1.1698197524,-0.0139623514 C,0,-2.0391111319,0.7780177741,-0.5574309804 H,0,-2.1037306821,1.1687135146,-1.5809423223 H,0,-2.9039862609,1.1696521355,-0.0136029718 O,0,1.7231623362,1.1439363138,-0.2747310599 O,0,1.7232362036,-1.1437166719,-0.275070951 C,0,2.3433982613,0.0000487974,0.2774485126 H,0,-0.5587875239,-1.2781433352,2.3846222203 H,0,-0.5588777858,1.2773825884,2.3850197951 H,0,3.4026234672,0.0001265093,-0.0070185467 H,0,2.2466805101,-0.0001181652,1.3729317881 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3387 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.0866 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5493 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0939 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.5573 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.511 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.5493 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0939 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.5573 calculate D2E/DX2 analytically ! ! R11 R(4,20) 1.0866 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0971 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.5538 calculate D2E/DX2 analytically ! ! R14 R(5,17) 1.425 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0971 calculate D2E/DX2 analytically ! ! R16 R(7,18) 1.425 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0974 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.0941 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.556 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.0974 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.0941 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.4135 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.4135 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.0968 calculate D2E/DX2 analytically ! ! R25 R(19,23) 1.0997 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.4404 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 121.5124 calculate D2E/DX2 analytically ! ! A3 A(4,1,21) 124.0472 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 108.8344 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 112.5825 calculate D2E/DX2 analytically ! ! A6 A(1,2,14) 108.2598 calculate D2E/DX2 analytically ! ! A7 A(5,2,10) 109.7826 calculate D2E/DX2 analytically ! ! A8 A(5,2,14) 106.0767 calculate D2E/DX2 analytically ! ! A9 A(10,2,14) 111.0691 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 108.8342 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 112.5825 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 108.2598 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 109.7826 calculate D2E/DX2 analytically ! ! A14 A(7,3,11) 106.0769 calculate D2E/DX2 analytically ! ! A15 A(9,3,11) 111.069 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.4404 calculate D2E/DX2 analytically ! ! A17 A(1,4,20) 124.0472 calculate D2E/DX2 analytically ! ! A18 A(3,4,20) 121.5124 calculate D2E/DX2 analytically ! ! A19 A(2,5,6) 109.3555 calculate D2E/DX2 analytically ! ! A20 A(2,5,7) 109.5188 calculate D2E/DX2 analytically ! ! A21 A(2,5,17) 113.7505 calculate D2E/DX2 analytically ! ! A22 A(6,5,7) 111.9964 calculate D2E/DX2 analytically ! ! A23 A(6,5,17) 107.2744 calculate D2E/DX2 analytically ! ! A24 A(7,5,17) 104.9216 calculate D2E/DX2 analytically ! ! A25 A(3,7,5) 109.5188 calculate D2E/DX2 analytically ! ! A26 A(3,7,8) 109.3557 calculate D2E/DX2 analytically ! ! A27 A(3,7,18) 113.7502 calculate D2E/DX2 analytically ! ! A28 A(5,7,8) 111.9964 calculate D2E/DX2 analytically ! ! A29 A(5,7,18) 104.9216 calculate D2E/DX2 analytically ! ! A30 A(8,7,18) 107.2746 calculate D2E/DX2 analytically ! ! A31 A(3,11,12) 109.5384 calculate D2E/DX2 analytically ! ! A32 A(3,11,13) 109.2239 calculate D2E/DX2 analytically ! ! A33 A(3,11,14) 109.3728 calculate D2E/DX2 analytically ! ! A34 A(12,11,13) 106.8328 calculate D2E/DX2 analytically ! ! A35 A(12,11,14) 110.8462 calculate D2E/DX2 analytically ! ! A36 A(13,11,14) 110.98 calculate D2E/DX2 analytically ! ! A37 A(2,14,11) 109.3727 calculate D2E/DX2 analytically ! ! A38 A(2,14,15) 109.5384 calculate D2E/DX2 analytically ! ! A39 A(2,14,16) 109.2239 calculate D2E/DX2 analytically ! ! A40 A(11,14,15) 110.8462 calculate D2E/DX2 analytically ! ! A41 A(11,14,16) 110.98 calculate D2E/DX2 analytically ! ! A42 A(15,14,16) 106.8328 calculate D2E/DX2 analytically ! ! A43 A(5,17,19) 108.7577 calculate D2E/DX2 analytically ! ! A44 A(7,18,19) 108.7577 calculate D2E/DX2 analytically ! ! A45 A(17,19,18) 108.0351 calculate D2E/DX2 analytically ! ! A46 A(17,19,22) 108.8076 calculate D2E/DX2 analytically ! ! A47 A(17,19,23) 110.5276 calculate D2E/DX2 analytically ! ! A48 A(18,19,22) 108.8077 calculate D2E/DX2 analytically ! ! A49 A(18,19,23) 110.5275 calculate D2E/DX2 analytically ! ! A50 A(22,19,23) 110.0782 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -57.1263 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) -179.0748 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,14) 57.7492 calculate D2E/DX2 analytically ! ! D4 D(21,1,2,5) 122.8245 calculate D2E/DX2 analytically ! ! D5 D(21,1,2,10) 0.876 calculate D2E/DX2 analytically ! ! D6 D(21,1,2,14) -122.3 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0004 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,20) 179.9497 calculate D2E/DX2 analytically ! ! D9 D(21,1,4,3) -179.9498 calculate D2E/DX2 analytically ! ! D10 D(21,1,4,20) 0.0003 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) 177.2901 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,7) 54.2164 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,17) -62.8136 calculate D2E/DX2 analytically ! ! D14 D(10,2,5,6) -59.0769 calculate D2E/DX2 analytically ! ! D15 D(10,2,5,7) 177.8494 calculate D2E/DX2 analytically ! ! D16 D(10,2,5,17) 60.8194 calculate D2E/DX2 analytically ! ! D17 D(14,2,5,6) 61.0056 calculate D2E/DX2 analytically ! ! D18 D(14,2,5,7) -62.0681 calculate D2E/DX2 analytically ! ! D19 D(14,2,5,17) -179.0981 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,11) -54.7006 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,15) -176.3721 calculate D2E/DX2 analytically ! ! D22 D(1,2,14,16) 66.9377 calculate D2E/DX2 analytically ! ! D23 D(5,2,14,11) 61.971 calculate D2E/DX2 analytically ! ! D24 D(5,2,14,15) -59.7005 calculate D2E/DX2 analytically ! ! D25 D(5,2,14,16) -176.3907 calculate D2E/DX2 analytically ! ! D26 D(10,2,14,11) -178.7878 calculate D2E/DX2 analytically ! ! D27 D(10,2,14,15) 59.5406 calculate D2E/DX2 analytically ! ! D28 D(10,2,14,16) -57.1495 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 57.127 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,20) -122.8245 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) 179.0755 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,20) -0.876 calculate D2E/DX2 analytically ! ! D33 D(11,3,4,1) -57.7486 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,20) 122.2999 calculate D2E/DX2 analytically ! ! D35 D(4,3,7,5) -54.2168 calculate D2E/DX2 analytically ! ! D36 D(4,3,7,8) -177.2905 calculate D2E/DX2 analytically ! ! D37 D(4,3,7,18) 62.813 calculate D2E/DX2 analytically ! ! D38 D(9,3,7,5) -177.8497 calculate D2E/DX2 analytically ! ! D39 D(9,3,7,8) 59.0766 calculate D2E/DX2 analytically ! ! D40 D(9,3,7,18) -60.8199 calculate D2E/DX2 analytically ! ! D41 D(11,3,7,5) 62.0678 calculate D2E/DX2 analytically ! ! D42 D(11,3,7,8) -61.006 calculate D2E/DX2 analytically ! ! D43 D(11,3,7,18) 179.0976 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 176.3722 calculate D2E/DX2 analytically ! ! D45 D(4,3,11,13) -66.9377 calculate D2E/DX2 analytically ! ! D46 D(4,3,11,14) 54.7007 calculate D2E/DX2 analytically ! ! D47 D(7,3,11,12) 59.7007 calculate D2E/DX2 analytically ! ! D48 D(7,3,11,13) 176.3909 calculate D2E/DX2 analytically ! ! D49 D(7,3,11,14) -61.9708 calculate D2E/DX2 analytically ! ! D50 D(9,3,11,12) -59.5406 calculate D2E/DX2 analytically ! ! D51 D(9,3,11,13) 57.1495 calculate D2E/DX2 analytically ! ! D52 D(9,3,11,14) 178.7879 calculate D2E/DX2 analytically ! ! D53 D(2,5,7,3) 0.0002 calculate D2E/DX2 analytically ! ! D54 D(2,5,7,8) 121.4964 calculate D2E/DX2 analytically ! ! D55 D(2,5,7,18) -122.4579 calculate D2E/DX2 analytically ! ! D56 D(6,5,7,3) -121.4959 calculate D2E/DX2 analytically ! ! D57 D(6,5,7,8) 0.0003 calculate D2E/DX2 analytically ! ! D58 D(6,5,7,18) 116.046 calculate D2E/DX2 analytically ! ! D59 D(17,5,7,3) 122.4587 calculate D2E/DX2 analytically ! ! D60 D(17,5,7,8) -116.0451 calculate D2E/DX2 analytically ! ! D61 D(17,5,7,18) 0.0005 calculate D2E/DX2 analytically ! ! D62 D(2,5,17,19) 106.8089 calculate D2E/DX2 analytically ! ! D63 D(6,5,17,19) -132.1244 calculate D2E/DX2 analytically ! ! D64 D(7,5,17,19) -12.8627 calculate D2E/DX2 analytically ! ! D65 D(3,7,18,19) -106.8096 calculate D2E/DX2 analytically ! ! D66 D(5,7,18,19) 12.8618 calculate D2E/DX2 analytically ! ! D67 D(8,7,18,19) 132.1235 calculate D2E/DX2 analytically ! ! D68 D(3,11,14,2) -0.0001 calculate D2E/DX2 analytically ! ! D69 D(3,11,14,15) 120.8795 calculate D2E/DX2 analytically ! ! D70 D(3,11,14,16) -120.5732 calculate D2E/DX2 analytically ! ! D71 D(12,11,14,2) -120.8798 calculate D2E/DX2 analytically ! ! D72 D(12,11,14,15) -0.0001 calculate D2E/DX2 analytically ! ! D73 D(12,11,14,16) 118.5471 calculate D2E/DX2 analytically ! ! D74 D(13,11,14,2) 120.573 calculate D2E/DX2 analytically ! ! D75 D(13,11,14,15) -118.5474 calculate D2E/DX2 analytically ! ! D76 D(13,11,14,16) -0.0001 calculate D2E/DX2 analytically ! ! D77 D(5,17,19,18) 21.4759 calculate D2E/DX2 analytically ! ! D78 D(5,17,19,22) 139.4495 calculate D2E/DX2 analytically ! ! D79 D(5,17,19,23) -99.5679 calculate D2E/DX2 analytically ! ! D80 D(7,18,19,17) -21.4755 calculate D2E/DX2 analytically ! ! D81 D(7,18,19,22) -139.4491 calculate D2E/DX2 analytically ! ! D82 D(7,18,19,23) 99.5684 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628330 0.669131 1.487237 2 6 0 -0.733287 1.294521 0.115720 3 6 0 -0.733201 -1.294589 0.115317 4 6 0 -0.628280 -0.669617 1.487028 5 6 0 0.434840 0.777043 -0.760684 6 1 0 0.339427 1.188096 -1.773337 7 6 0 0.434893 -0.776762 -0.760923 8 1 0 0.339514 -1.187510 -1.773703 9 1 0 -0.714208 -2.387841 0.149213 10 1 0 -0.714364 2.387765 0.149955 11 6 0 -2.039060 -0.777961 -0.557671 12 1 0 -2.103657 -1.168344 -1.581303 13 1 0 -2.903909 -1.169820 -0.013962 14 6 0 -2.039111 0.778018 -0.557431 15 1 0 -2.103731 1.168714 -1.580942 16 1 0 -2.903986 1.169652 -0.013603 17 8 0 1.723162 1.143936 -0.274731 18 8 0 1.723236 -1.143717 -0.275071 19 6 0 2.343398 0.000049 0.277449 20 1 0 -0.558788 -1.278143 2.384622 21 1 0 -0.558878 1.277383 2.385020 22 1 0 3.402623 0.000127 -0.007019 23 1 0 2.246681 -0.000118 1.372932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511022 0.000000 3 C 2.397781 2.589110 0.000000 4 C 1.338749 2.397781 1.511022 0.000000 5 C 2.489001 1.549319 2.534434 2.876676 0.000000 6 H 3.440526 2.174989 3.298677 3.875247 1.097057 7 C 2.876677 2.534435 1.549318 2.488996 1.553804 8 H 3.875250 3.298681 2.174990 3.440524 2.212411 9 H 3.338078 3.682564 1.093943 2.179318 3.487795 10 H 2.179318 1.093943 3.682565 3.338078 2.178155 11 C 2.875045 2.540410 1.557269 2.486531 2.929067 12 H 3.868959 3.289910 2.184631 3.440948 3.301804 13 H 3.288404 3.286548 2.178131 2.771581 3.936383 14 C 2.486529 1.557269 2.540411 2.875049 2.482287 15 H 3.440947 2.184630 3.289910 3.868961 2.696400 16 H 2.771580 2.178131 3.286550 3.288411 3.443840 17 O 2.976489 2.491841 3.483139 3.452833 1.424969 18 O 3.452826 3.483135 2.491836 2.976473 2.363282 19 C 3.277564 3.341827 3.341831 3.277561 2.307387 20 H 2.145231 3.434672 2.276057 1.086650 3.886391 21 H 1.086650 2.276057 3.434672 2.145231 3.336655 22 H 4.350741 4.335467 4.335469 4.350737 3.159011 23 H 2.954089 3.483802 3.483811 2.954090 2.905006 6 7 8 9 10 6 H 0.000000 7 C 2.212411 0.000000 8 H 2.375606 1.097057 0.000000 9 H 4.194482 2.178155 2.499747 0.000000 10 H 2.499746 3.487796 4.194485 4.775606 0.000000 11 C 3.316689 2.482289 2.702606 2.201507 3.503908 12 H 3.399757 2.696405 2.450810 2.532278 4.192052 13 H 4.378857 3.443841 3.690094 2.510974 4.180596 14 C 2.702598 2.929069 3.316696 3.503909 2.201507 15 H 2.450798 3.301805 3.399763 4.192051 2.532278 16 H 3.690086 3.936385 4.378865 4.180598 2.510975 17 O 2.040219 2.363282 3.097909 4.312071 2.769297 18 O 3.097915 1.424969 2.040221 2.769296 4.312065 19 C 3.103720 2.307389 3.103719 3.881678 3.881669 20 H 4.917087 3.336651 4.255212 2.500527 4.296141 21 H 4.255215 3.886393 4.917090 4.296141 2.500528 22 H 3.730191 3.159011 3.730187 4.761838 4.761832 23 H 3.866326 2.905010 3.866328 3.995694 3.995678 11 12 13 14 15 11 C 0.000000 12 H 1.097449 0.000000 13 H 1.094137 1.759819 0.000000 14 C 1.555978 2.200183 2.199387 0.000000 15 H 2.200183 2.337057 2.926508 1.097449 0.000000 16 H 2.199387 2.926506 2.339472 1.094137 1.759819 17 O 4.234154 4.658145 5.179889 3.790583 4.043750 18 O 3.790583 4.043756 4.634580 4.234153 4.658144 19 C 4.528650 4.959476 5.384027 4.528647 4.959471 20 H 3.331438 4.257610 3.356268 3.882632 4.909140 21 H 3.882629 4.909138 4.152479 3.331437 4.257609 22 H 5.524542 5.844897 6.414138 5.524540 5.844892 23 H 4.764435 5.386807 5.460792 4.764431 5.386800 16 17 18 19 20 16 H 0.000000 17 O 4.634582 0.000000 18 O 5.179887 2.287653 0.000000 19 C 5.384025 1.413532 1.413534 0.000000 20 H 4.152486 4.259803 3.507089 3.807445 0.000000 21 H 3.356267 3.507106 4.259794 3.807446 2.555526 22 H 6.414137 2.049527 2.049529 1.096759 4.800697 23 H 5.460788 2.073095 2.073095 1.099744 3.244613 21 22 23 21 H 0.000000 22 H 4.800700 0.000000 23 H 3.244609 1.800130 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632217 -0.669364 1.479906 2 6 0 0.731375 -1.294554 0.107866 3 6 0 0.731377 1.294556 0.107848 4 6 0 0.632213 0.669385 1.479896 5 6 0 -0.440415 -0.776905 -0.763533 6 1 0 -0.349282 -1.187812 -1.776640 7 6 0 -0.440415 0.776899 -0.763541 8 1 0 -0.349288 1.187794 -1.776653 9 1 0 0.712566 2.387804 0.141986 10 1 0 0.712559 -2.387802 0.142019 11 6 0 2.034373 0.777983 -0.570711 12 1 0 2.094672 1.168516 -1.594548 13 1 0 2.901517 1.169732 -0.030591 14 6 0 2.034371 -0.777995 -0.570702 15 1 0 2.094665 -1.168541 -1.594534 16 1 0 2.901515 -1.169740 -0.030580 17 8 0 -1.726691 -1.143827 -0.272213 18 8 0 -1.726687 1.143826 -0.272213 19 6 0 -2.344556 0.000000 0.282744 20 1 0 0.566523 1.277780 2.377865 21 1 0 0.566526 -1.277746 2.377883 22 1 0 -3.404970 0.000000 0.002741 23 1 0 -2.243225 0.000000 1.377810 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406897 1.1622970 1.0592397 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.194717689084 -1.264914787499 2.796616829147 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.194717689084 -1.264914787499 2.796616829147 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.194717689084 -1.264914787499 2.796616829147 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.194717689084 -1.264914787499 2.796616829147 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.382098496801 -2.446352932727 0.203837853584 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.382098496801 -2.446352932727 0.203837853584 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.382098496801 -2.446352932727 0.203837853584 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.382098496801 -2.446352932727 0.203837853584 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.382103006139 2.446356122194 0.203804039573 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.382103006139 2.446356122194 0.203804039573 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.382103006139 2.446356122194 0.203804039573 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.382103006139 2.446356122194 0.203804039573 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.194710225936 1.264953619489 2.796598809560 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.194710225936 1.264953619489 2.796598809560 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.194710225936 1.264953619489 2.796598809560 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.194710225936 1.264953619489 2.796598809560 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -0.832263105855 -1.468138250922 -1.442868767522 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -0.832263105855 -1.468138250922 -1.442868767522 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -0.832263105855 -1.468138250922 -1.442868767522 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -0.832263105855 -1.468138250922 -1.442868767522 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 -0.660046783643 -2.244638782433 -3.357362232054 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 22 S 1 bf 77 - 77 -0.660046783643 -2.244638782433 -3.357362232054 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 23 S 6 bf 78 - 78 -0.832263034744 1.468126633205 -1.442884078181 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 24 SP 3 bf 79 - 82 -0.832263034744 1.468126633205 -1.442884078181 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 25 SP 1 bf 83 - 86 -0.832263034744 1.468126633205 -1.442884078181 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 26 D 1 bf 87 - 92 -0.832263034744 1.468126633205 -1.442884078181 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -0.660058214010 2.244606053690 -3.357387499263 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -0.660058214010 2.244606053690 -3.357387499263 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 1.346554717669 4.512295910248 0.268315468897 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 1.346554717669 4.512295910248 0.268315468897 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 1.346541420060 -4.512291816815 0.268376110189 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 1.346541420060 -4.512291816815 0.268376110189 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 3.844408188439 1.470175490450 -1.078487531310 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 3.844408188439 1.470175490450 -1.078487531310 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 3.844408188439 1.470175490450 -1.078487531310 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 3.844408188439 1.470175490450 -1.078487531310 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 37 S 3 bf 114 - 114 3.958355559712 2.208175512378 -3.013259380817 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 38 S 1 bf 115 - 115 3.958355559712 2.208175512378 -3.013259380817 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 5.483073317063 2.210473334015 -0.057809408521 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 5.483073317063 2.210473334015 -0.057809408521 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 3.844403527075 -1.470197703897 -1.078470238831 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 42 SP 3 bf 119 - 122 3.844403527075 -1.470197703897 -1.078470238831 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 43 SP 1 bf 123 - 126 3.844403527075 -1.470197703897 -1.078470238831 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 3.844403527075 -1.470197703897 -1.078470238831 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 3.958343599408 -2.208222503661 -3.013233084052 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 3.958343599408 -2.208222503661 -3.013233084052 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 5.483068890873 -2.210487884296 -0.057786984741 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 5.483068890873 -2.210487884296 -0.057786984741 0.1612777588D+00 0.1000000000D+01 Atom O17 Shell 49 S 6 bf 137 - 137 -3.262973869278 -2.161519967378 -0.514407162305 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O17 Shell 50 SP 3 bf 138 - 141 -3.262973869278 -2.161519967378 -0.514407162305 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O17 Shell 51 SP 1 bf 142 - 145 -3.262973869278 -2.161519967378 -0.514407162305 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O17 Shell 52 D 1 bf 146 - 151 -3.262973869278 -2.161519967378 -0.514407162305 0.8000000000D+00 0.1000000000D+01 Atom O18 Shell 53 S 6 bf 152 - 152 -3.262965755388 2.161517712536 -0.514407319729 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O18 Shell 54 SP 3 bf 153 - 156 -3.262965755388 2.161517712536 -0.514407319729 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O18 Shell 55 SP 1 bf 157 - 160 -3.262965755388 2.161517712536 -0.514407319729 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O18 Shell 56 D 1 bf 161 - 166 -3.262965755388 2.161517712536 -0.514407319729 0.8000000000D+00 0.1000000000D+01 Atom C19 Shell 57 S 6 bf 167 - 167 -4.430569350909 -0.000000818736 0.534309166137 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C19 Shell 58 SP 3 bf 168 - 171 -4.430569350909 -0.000000818736 0.534309166137 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C19 Shell 59 SP 1 bf 172 - 175 -4.430569350909 -0.000000818736 0.534309166137 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 60 D 1 bf 176 - 181 -4.430569350909 -0.000000818736 0.534309166137 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 1.070573936899 2.414653333040 4.493514153361 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 1.070573936899 2.414653333040 4.493514153361 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 1.070579650896 -2.414590849381 4.493548063390 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 1.070579650896 -2.414590849381 4.493548063390 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.434461304599 0.000000570726 0.005179759351 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -6.434461304599 0.000000570726 0.005179759351 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -4.239081644795 0.000000931875 2.603684397584 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -4.239081644795 0.000000931875 2.603684397584 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9065996246 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 2\ENDO product\ENDO product B3LYP optimisation ex 2 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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(RB3LYP) = -500.585709604 A.U. after 1 cycles NFock= 1 Conv=0.28D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.50D+01 3.70D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D+01 7.78D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 5.76D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.89D-04 2.18D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-07 9.30D-05. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.19D-10 2.61D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.34D-13 8.38D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.74D-16 2.06D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 401 with 72 vectors. Isotropic polarizability for W= 0.000000 88.00 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) (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) (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) (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) (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) (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 -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23840 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27201 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63616 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95744 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 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2 C 0.360505 5.082384 0.008009 -0.045469 0.343219 -0.064674 3 C -0.045470 0.008009 5.082383 0.360505 -0.048107 0.002838 4 C 0.664726 -0.045469 0.360505 4.941696 -0.028431 0.000872 5 C -0.026688 0.343219 -0.048107 -0.028431 4.892628 0.365725 6 H 0.005960 -0.064674 0.002838 0.000872 0.365725 0.627301 7 C -0.028431 -0.048107 0.343219 -0.026688 0.331144 -0.034798 8 H 0.000872 0.002838 -0.064674 0.005960 -0.034799 -0.005568 9 H 0.006232 0.000148 0.369219 -0.036686 0.005480 -0.000193 10 H -0.036686 0.369219 0.000148 0.006232 -0.037270 -0.003932 11 C -0.030770 -0.043914 0.327553 -0.029883 -0.016249 0.000491 12 H 0.000968 0.001133 -0.036319 0.005205 0.001435 -0.000441 13 H 0.002201 0.001518 -0.025572 -0.004543 0.000220 0.000020 14 C -0.029883 0.327552 -0.043914 -0.030771 -0.033795 0.000160 15 H 0.005205 -0.036319 0.001133 0.000968 -0.005205 0.006535 16 H -0.004543 -0.025572 0.001518 0.002201 0.003783 -0.000230 17 O 0.005344 -0.049862 0.000024 -0.000935 0.246286 -0.041649 18 O -0.000935 0.000023 -0.049862 0.005344 -0.036360 0.002296 19 C 0.001171 0.000408 0.000408 0.001171 -0.059601 0.006309 20 H -0.047095 0.005446 -0.042708 0.367828 0.000063 0.000019 21 H 0.367828 -0.042708 0.005446 -0.047095 0.002309 -0.000173 22 H 0.000368 -0.000444 -0.000444 0.000368 0.003252 0.000260 23 H 0.001422 0.002649 0.002649 0.001422 0.001235 -0.000527 7 8 9 10 11 12 1 C -0.028431 0.000872 0.006232 -0.036686 -0.030770 0.000968 2 C -0.048107 0.002838 0.000148 0.369219 -0.043914 0.001133 3 C 0.343219 -0.064674 0.369219 0.000148 0.327553 -0.036319 4 C -0.026688 0.005960 -0.036686 0.006232 -0.029883 0.005205 5 C 0.331144 -0.034799 0.005480 -0.037270 -0.016249 0.001435 6 H -0.034798 -0.005568 -0.000193 -0.003932 0.000491 -0.000441 7 C 4.892628 0.365725 -0.037270 0.005480 -0.033795 -0.005205 8 H 0.365725 0.627302 -0.003932 -0.000193 0.000160 0.006535 9 H -0.037270 -0.003932 0.606830 0.000001 -0.036562 -0.001858 10 H 0.005480 -0.000193 0.000001 0.606830 0.005288 -0.000157 11 C -0.033795 0.000160 -0.036562 0.005288 5.111680 0.360620 12 H -0.005205 0.006535 -0.001858 -0.000157 0.360620 0.605968 13 H 0.003783 -0.000230 -0.002562 -0.000133 0.367223 -0.036783 14 C -0.016249 0.000491 0.005288 -0.036562 0.351543 -0.032473 15 H 0.001435 -0.000441 -0.000157 -0.001858 -0.032473 -0.008683 16 H 0.000220 0.000020 -0.000133 -0.002562 -0.030269 0.004279 17 O -0.036360 0.002296 -0.000065 0.000432 0.000215 0.000001 18 O 0.246286 -0.041649 0.000432 -0.000065 0.002811 0.000069 19 C -0.059601 0.006308 -0.000365 -0.000365 -0.000047 -0.000008 20 H 0.002309 -0.000173 -0.005661 -0.000137 0.003026 -0.000170 21 H 0.000063 0.000019 -0.000137 -0.005661 -0.000116 0.000018 22 H 0.003252 0.000260 -0.000004 -0.000004 0.000014 0.000000 23 H 0.001236 -0.000527 0.000090 0.000090 -0.000086 -0.000003 13 14 15 16 17 18 1 C 0.002201 -0.029883 0.005205 -0.004543 0.005344 -0.000935 2 C 0.001518 0.327552 -0.036319 -0.025572 -0.049862 0.000023 3 C -0.025572 -0.043914 0.001133 0.001518 0.000024 -0.049862 4 C -0.004543 -0.030771 0.000968 0.002201 -0.000935 0.005344 5 C 0.000220 -0.033795 -0.005205 0.003783 0.246286 -0.036360 6 H 0.000020 0.000160 0.006535 -0.000230 -0.041649 0.002296 7 C 0.003783 -0.016249 0.001435 0.000220 -0.036360 0.246286 8 H -0.000230 0.000491 -0.000441 0.000020 0.002296 -0.041649 9 H -0.002562 0.005288 -0.000157 -0.000133 -0.000065 0.000432 10 H -0.000133 -0.036562 -0.001858 -0.002562 0.000432 -0.000065 11 C 0.367223 0.351543 -0.032473 -0.030269 0.000215 0.002811 12 H -0.036783 -0.032473 -0.008683 0.004279 0.000001 0.000069 13 H 0.583397 -0.030269 0.004279 -0.009863 0.000001 -0.000061 14 C -0.030269 5.111681 0.360620 0.367223 0.002811 0.000215 15 H 0.004279 0.360620 0.605968 -0.036783 0.000069 0.000001 16 H -0.009863 0.367223 -0.036783 0.583397 -0.000061 0.000001 17 O 0.000001 0.002811 0.000069 -0.000061 8.247637 -0.048660 18 O -0.000061 0.000215 0.000001 0.000001 -0.048660 8.247639 19 C 0.000002 -0.000047 -0.000008 0.000002 0.264798 0.264797 20 H 0.000506 -0.000116 0.000018 -0.000009 -0.000027 0.000132 21 H -0.000009 0.003026 -0.000170 0.000506 0.000132 -0.000027 22 H 0.000000 0.000014 0.000000 0.000000 -0.034085 -0.034085 23 H 0.000001 -0.000086 -0.000003 0.000001 -0.049625 -0.049626 19 20 21 22 23 1 C 0.001171 -0.047095 0.367828 0.000368 0.001422 2 C 0.000408 0.005446 -0.042708 -0.000444 0.002649 3 C 0.000408 -0.042708 0.005446 -0.000444 0.002649 4 C 0.001171 0.367828 -0.047095 0.000368 0.001422 5 C -0.059601 0.000063 0.002309 0.003252 0.001235 6 H 0.006309 0.000019 -0.000173 0.000260 -0.000527 7 C -0.059601 0.002309 0.000063 0.003252 0.001236 8 H 0.006308 -0.000173 0.000019 0.000260 -0.000527 9 H -0.000365 -0.005661 -0.000137 -0.000004 0.000090 10 H -0.000365 -0.000137 -0.005661 -0.000004 0.000090 11 C -0.000047 0.003026 -0.000116 0.000014 -0.000086 12 H -0.000008 -0.000170 0.000018 0.000000 -0.000003 13 H 0.000002 0.000506 -0.000009 0.000000 0.000001 14 C -0.000047 -0.000116 0.003026 0.000014 -0.000086 15 H -0.000008 0.000018 -0.000170 0.000000 -0.000003 16 H 0.000002 -0.000009 0.000506 0.000000 0.000001 17 O 0.264798 -0.000027 0.000132 -0.034085 -0.049625 18 O 0.264797 0.000132 -0.000027 -0.034085 -0.049626 19 C 4.639602 -0.000082 -0.000082 0.364983 0.358832 20 H -0.000082 0.592201 -0.006758 -0.000003 0.000313 21 H -0.000082 -0.006758 0.592201 -0.000003 0.000313 22 H 0.364983 -0.000003 -0.000003 0.627355 -0.069859 23 H 0.358832 0.000313 0.000313 -0.069859 0.673620 Mulliken charges: 1 1 C -0.113998 2 C -0.147984 3 C -0.147983 4 C -0.113997 5 C 0.129724 6 H 0.133402 7 C 0.129725 8 H 0.133401 9 H 0.131865 10 H 0.131865 11 C -0.276459 12 H 0.135870 13 H 0.146875 14 C -0.276459 15 H 0.135870 16 H 0.146875 17 O -0.508716 18 O -0.508717 19 C 0.211414 20 H 0.131078 21 H 0.131078 22 H 0.138805 23 H 0.126466 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017080 2 C -0.016119 3 C -0.016118 4 C 0.017081 5 C 0.263126 7 C 0.263126 11 C 0.006286 14 C 0.006286 17 O -0.508716 18 O -0.508717 19 C 0.476685 APT charges: 1 1 C -0.035101 2 C 0.049085 3 C 0.049087 4 C -0.035100 5 C 0.434935 6 H -0.070862 7 C 0.434934 8 H -0.070863 9 H -0.043183 10 H -0.043183 11 C 0.091033 12 H -0.042335 13 H -0.040329 14 C 0.091033 15 H -0.042335 16 H -0.040329 17 O -0.688289 18 O -0.688289 19 C 0.839489 20 H 0.011830 21 H 0.011830 22 H -0.079995 23 H -0.093064 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023271 2 C 0.005902 3 C 0.005904 4 C -0.023270 5 C 0.364073 7 C 0.364071 11 C 0.008368 14 C 0.008369 17 O -0.688289 18 O -0.688289 19 C 0.666431 Electronic spatial extent (au): = 1343.1043 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= -1.9486 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= -1.9486 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3699 YYY= 0.0000 ZZZ= -1.2827 XYY= 6.8157 XXY= 0.0000 XXZ= 3.2840 XZZ= -5.0457 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7045 YYYY= -445.6099 ZZZZ= -349.6676 XXXY= 0.0000 XXXZ= -5.4134 YYYX= 0.0001 YYYZ= 0.0001 ZZZX= 2.3188 ZZZY= 0.0000 XXYY= -250.0535 XXZZ= -222.8158 YYZZ= -128.5711 XXYZ= 0.0000 YYXZ= 0.8283 ZZXY= 0.0000 N-N= 6.749065996246D+02 E-N=-2.515053727536D+03 KE= 4.960199752084D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148004 29.025979 2 O -19.147999 29.025868 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237544 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885559 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079004 2.271091 13 O -0.988644 2.734628 14 O -0.863257 1.364114 15 O -0.751948 1.611602 16 O -0.750885 1.498670 17 O -0.742103 1.487951 18 O -0.639410 1.697249 19 O -0.613844 1.655556 20 O -0.594222 1.496207 21 O -0.592836 1.385348 22 O -0.528678 1.004353 23 O -0.499175 1.573287 24 O -0.497107 1.188450 25 O -0.482779 1.455073 26 O -0.463443 1.149508 27 O -0.438168 1.470877 28 O -0.425412 1.185424 29 O -0.410118 1.247949 30 O -0.400080 1.349448 31 O -0.392427 1.552681 32 O -0.380534 1.272568 33 O -0.377142 1.418571 34 O -0.348714 1.567190 35 O -0.344939 1.574098 36 O -0.325572 2.237098 37 O -0.309059 1.459701 38 O -0.302317 1.580020 39 O -0.261940 1.612198 40 O -0.257652 2.138162 41 O -0.232181 1.732973 42 V 0.017470 1.384898 43 V 0.076171 0.907068 44 V 0.097385 1.288847 45 V 0.116761 0.925707 46 V 0.126804 1.647541 47 V 0.139418 1.036993 48 V 0.145294 1.227530 49 V 0.145501 1.326042 50 V 0.161940 1.279271 51 V 0.163582 1.437121 52 V 0.165199 1.462200 53 V 0.184129 1.231457 54 V 0.185445 1.244468 55 V 0.195132 1.330529 56 V 0.206792 1.720886 57 V 0.211610 1.642459 58 V 0.224739 1.678900 59 V 0.228397 1.345000 60 V 0.238404 2.262696 61 V 0.239835 1.342935 62 V 0.256817 1.671848 63 V 0.284357 1.908807 64 V 0.316902 2.134029 65 V 0.344927 1.940991 66 V 0.412314 2.084083 67 V 0.414581 2.306903 68 V 0.482693 1.591794 69 V 0.507009 2.120535 70 V 0.527164 1.955151 71 V 0.535600 1.884533 72 V 0.540798 2.627007 73 V 0.559944 2.117060 74 V 0.564685 2.336893 75 V 0.581442 1.864692 76 V 0.596313 2.428202 77 V 0.607634 2.275313 78 V 0.616797 2.488698 79 V 0.637086 2.072862 80 V 0.639006 2.727392 81 V 0.655241 2.555911 82 V 0.686248 2.595890 83 V 0.686550 2.258102 84 V 0.708334 2.306675 85 V 0.730287 2.110506 86 V 0.752589 2.250407 87 V 0.794190 2.417480 88 V 0.802983 2.483145 89 V 0.817738 2.356046 90 V 0.825673 2.815876 91 V 0.838850 2.570419 92 V 0.841881 2.706112 93 V 0.854249 2.520649 94 V 0.856023 2.398223 95 V 0.857284 2.699941 96 V 0.876614 2.743622 97 V 0.888610 2.396603 98 V 0.889501 2.818867 99 V 0.899358 2.612433 100 V 0.919023 2.545508 101 V 0.931547 2.697239 102 V 0.948391 2.792770 103 V 0.962358 2.762708 104 V 0.964046 2.503746 105 V 0.977222 2.597598 106 V 1.008644 2.595915 107 V 1.070068 2.655769 108 V 1.107316 2.604101 109 V 1.108403 2.749572 110 V 1.147202 2.600378 111 V 1.178598 2.470596 112 V 1.195583 2.769848 113 V 1.215934 2.252883 114 V 1.272005 2.385678 115 V 1.284792 2.421365 116 V 1.300880 2.671118 117 V 1.385272 2.960376 118 V 1.393040 2.854091 119 V 1.479630 2.625838 120 V 1.495970 2.645312 121 V 1.503249 2.698775 122 V 1.566464 2.836018 123 V 1.618787 2.806166 124 V 1.636165 2.820499 125 V 1.681342 2.894473 126 V 1.707063 3.007277 127 V 1.707860 2.953005 128 V 1.712532 3.023380 129 V 1.746572 3.099276 130 V 1.749884 3.004561 131 V 1.761732 3.038214 132 V 1.798944 3.075318 133 V 1.834616 3.160425 134 V 1.851491 3.053068 135 V 1.865301 3.147529 136 V 1.878028 3.566525 137 V 1.928310 3.416692 138 V 1.957436 3.268098 139 V 1.959291 3.422002 140 V 1.999322 3.447020 141 V 2.013071 3.952876 142 V 2.026600 3.614264 143 V 2.043205 3.410292 144 V 2.045762 3.629229 145 V 2.059921 3.704479 146 V 2.110502 3.472696 147 V 2.117962 3.452022 148 V 2.137187 3.626194 149 V 2.218587 3.817072 150 V 2.222344 3.630898 151 V 2.245368 3.718510 152 V 2.250942 3.954192 153 V 2.282063 3.635575 154 V 2.285167 3.656074 155 V 2.310644 3.676150 156 V 2.364174 3.797317 157 V 2.417373 3.754906 158 V 2.420580 3.906933 159 V 2.446787 3.920771 160 V 2.454272 3.866001 161 V 2.483784 3.936185 162 V 2.494380 3.967512 163 V 2.546862 4.033786 164 V 2.589886 4.107256 165 V 2.630361 4.334971 166 V 2.667282 4.166692 167 V 2.674616 4.225478 168 V 2.696778 4.184090 169 V 2.699857 4.172214 170 V 2.702998 4.205270 171 V 2.743157 4.380079 172 V 2.819710 4.336337 173 V 2.843540 4.520619 174 V 2.878590 4.677366 175 V 2.888332 4.567137 176 V 2.937281 4.677532 177 V 2.970388 4.504516 178 V 3.145816 5.105373 179 V 4.028670 10.807899 180 V 4.182260 10.211091 181 V 4.204131 10.679774 182 V 4.275298 10.184719 183 V 4.293748 10.399079 184 V 4.418461 10.691710 185 V 4.422061 10.511265 186 V 4.564748 10.565206 187 V 4.570098 10.684281 188 V 4.723815 11.154858 189 V 4.981175 11.893038 Total kinetic energy from orbitals= 4.960199752084D+02 Exact polarizability: 91.661 0.000 87.263 -4.524 0.000 85.071 Approx polarizability: 121.204 0.000 141.886 -5.895 0.000 125.786 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 --- -5.8893 -0.0008 -0.0005 0.0002 8.7582 9.7007 Low frequencies --- 82.0104 179.8543 221.6548 Diagonal vibrational polarizability: 11.8391723 3.6651734 7.4619060 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 -- 82.0102 179.8496 221.6544 Red. masses -- 4.7992 2.3096 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0565 6.1536 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.12 -0.03 0.07 0.00 0.02 0.03 0.07 0.02 2 6 0.06 -0.03 -0.07 0.03 0.00 0.02 0.00 0.01 0.04 3 6 -0.06 -0.03 0.07 0.03 0.00 0.02 0.00 0.01 -0.04 4 6 -0.06 -0.12 0.03 0.07 0.00 0.02 -0.03 0.07 -0.02 5 6 -0.03 -0.04 0.05 0.00 0.00 0.05 -0.01 -0.04 0.02 6 1 -0.18 -0.10 0.05 0.00 0.02 0.04 0.03 -0.06 0.03 7 6 0.03 -0.04 -0.05 0.00 0.00 0.05 0.01 -0.04 -0.02 8 1 0.18 -0.10 -0.05 0.00 -0.02 0.04 -0.03 -0.06 -0.03 9 1 -0.12 -0.04 0.13 0.03 0.00 0.02 -0.01 0.01 -0.08 10 1 0.12 -0.04 -0.13 0.03 0.00 0.02 0.01 0.01 0.08 11 6 0.00 0.07 0.11 -0.01 0.00 -0.05 0.08 0.00 0.13 12 1 0.10 0.22 0.17 -0.06 0.00 -0.05 0.38 0.17 0.22 13 1 -0.05 0.00 0.25 0.02 0.00 -0.09 -0.01 -0.19 0.42 14 6 0.00 0.07 -0.11 -0.01 0.00 -0.05 -0.08 0.00 -0.13 15 1 -0.10 0.22 -0.17 -0.06 0.00 -0.05 -0.38 0.17 -0.22 16 1 0.05 0.00 -0.25 0.02 0.00 -0.09 0.01 -0.19 -0.42 17 8 0.04 0.03 0.28 0.02 -0.02 0.07 -0.03 -0.02 -0.05 18 8 -0.04 0.03 -0.28 0.02 0.02 0.07 0.03 -0.02 0.05 19 6 0.00 0.15 0.00 -0.19 0.00 -0.21 0.00 -0.03 0.00 20 1 -0.10 -0.17 0.07 0.10 0.00 0.02 -0.04 0.09 -0.04 21 1 0.10 -0.17 -0.07 0.10 0.00 0.02 0.04 0.09 0.04 22 1 0.00 0.06 0.00 -0.09 0.00 -0.62 0.00 0.01 0.00 23 1 0.00 0.40 0.00 -0.64 0.00 -0.16 0.00 -0.07 0.00 4 5 6 A A A Frequencies -- 223.0762 340.8092 349.4028 Red. masses -- 4.2795 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9117 0.1465 1.0231 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 0.12 -0.04 0.06 -0.03 0.12 0.00 -0.07 2 6 -0.02 0.00 0.11 -0.06 0.05 -0.04 -0.03 0.00 -0.07 3 6 -0.02 0.00 0.11 0.06 0.05 0.04 -0.03 0.00 -0.07 4 6 0.20 0.00 0.12 0.04 0.06 0.03 0.12 0.00 -0.07 5 6 0.00 0.00 0.06 0.06 0.18 -0.05 -0.08 0.01 -0.04 6 1 0.14 0.01 0.07 0.05 0.27 -0.09 -0.12 0.00 -0.04 7 6 0.00 0.00 0.06 -0.06 0.18 0.05 -0.08 -0.01 -0.04 8 1 0.14 -0.01 0.07 -0.05 0.27 0.09 -0.12 0.00 -0.04 9 1 -0.02 0.00 0.12 0.29 0.06 0.03 -0.04 0.00 -0.08 10 1 -0.02 0.00 0.12 -0.29 0.06 -0.03 -0.04 0.00 -0.08 11 6 -0.09 0.00 -0.04 0.04 -0.16 0.04 0.09 0.00 0.13 12 1 -0.21 0.00 -0.05 0.16 -0.12 0.06 0.34 0.00 0.15 13 1 -0.02 0.00 -0.14 0.04 -0.26 0.12 -0.05 0.00 0.35 14 6 -0.09 0.00 -0.04 -0.04 -0.16 -0.04 0.09 0.00 0.13 15 1 -0.21 0.00 -0.05 -0.16 -0.12 -0.06 0.34 0.00 0.15 16 1 -0.02 0.00 -0.14 -0.04 -0.26 -0.12 -0.05 0.00 0.35 17 8 -0.10 0.02 -0.20 0.21 -0.04 0.10 -0.07 0.00 0.01 18 8 -0.10 -0.02 -0.19 -0.21 -0.04 -0.10 -0.07 0.00 0.01 19 6 0.01 0.00 -0.04 0.00 -0.12 0.00 -0.08 0.00 0.02 20 1 0.44 0.00 0.14 0.09 0.03 0.05 0.37 0.00 -0.05 21 1 0.44 0.00 0.14 -0.09 0.03 -0.05 0.37 0.00 -0.05 22 1 -0.04 0.00 0.18 0.00 -0.32 0.00 -0.08 0.00 0.02 23 1 0.25 0.00 -0.06 0.00 -0.02 0.00 -0.07 0.00 0.02 7 8 9 A A A Frequencies -- 408.3575 482.8093 568.3995 Red. masses -- 4.3969 3.6530 4.1833 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3751 1.2702 1.0320 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.03 0.05 -0.03 0.00 0.00 0.14 0.16 -0.14 2 6 0.13 -0.05 0.05 0.15 0.02 0.01 -0.03 0.05 -0.16 3 6 -0.13 -0.05 -0.05 0.15 -0.02 0.01 0.03 0.05 0.16 4 6 -0.26 -0.03 -0.05 -0.03 0.00 0.00 -0.14 0.16 0.14 5 6 0.08 0.07 0.05 -0.03 0.00 0.10 -0.09 -0.04 -0.08 6 1 0.15 0.04 0.06 -0.04 0.04 0.09 -0.21 0.03 -0.12 7 6 -0.08 0.07 -0.05 -0.03 0.00 0.10 0.09 -0.04 0.08 8 1 -0.15 0.04 -0.06 -0.04 -0.04 0.09 0.21 0.03 0.12 9 1 -0.01 -0.05 -0.04 0.22 -0.01 0.01 0.06 0.06 -0.05 10 1 0.01 -0.05 0.04 0.22 0.01 0.01 -0.06 0.06 0.05 11 6 -0.09 -0.12 0.01 0.19 -0.01 -0.07 -0.04 -0.08 0.04 12 1 -0.05 -0.12 0.02 0.14 0.02 -0.06 -0.30 -0.09 0.03 13 1 -0.15 -0.06 0.06 0.18 0.02 -0.08 0.10 -0.07 -0.19 14 6 0.09 -0.12 -0.01 0.19 0.01 -0.07 0.04 -0.08 -0.04 15 1 0.05 -0.12 -0.02 0.14 -0.02 -0.06 0.30 -0.09 -0.03 16 1 0.15 -0.06 -0.06 0.18 -0.02 -0.08 -0.10 -0.07 0.19 17 8 0.05 0.10 -0.06 -0.16 0.01 -0.05 -0.10 -0.07 0.03 18 8 -0.05 0.10 0.06 -0.16 -0.01 -0.05 0.10 -0.07 -0.03 19 6 0.00 0.04 0.00 -0.12 0.00 0.04 0.00 0.00 0.00 20 1 -0.52 0.00 -0.09 -0.49 0.00 -0.03 -0.29 0.03 0.22 21 1 0.52 0.00 0.09 -0.49 0.00 -0.03 0.29 0.03 -0.22 22 1 0.00 -0.02 0.00 -0.14 0.00 0.15 0.00 0.13 0.00 23 1 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 10 11 12 A A A Frequencies -- 641.3395 652.8396 733.9142 Red. masses -- 5.7697 4.1347 1.7528 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0191 0.0465 38.7877 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.23 0.16 -0.10 0.07 0.13 0.00 0.03 2 6 -0.02 0.30 0.00 -0.15 0.07 0.03 0.01 0.03 -0.01 3 6 -0.02 -0.30 0.00 0.15 0.07 -0.03 0.01 -0.03 -0.01 4 6 -0.04 -0.01 0.23 -0.16 -0.10 -0.07 0.13 0.00 0.03 5 6 -0.08 0.05 -0.19 -0.06 0.09 0.06 -0.04 -0.01 -0.05 6 1 -0.07 -0.17 -0.10 0.00 0.05 0.08 -0.02 -0.05 -0.03 7 6 -0.08 -0.05 -0.19 0.06 0.09 -0.06 -0.04 0.01 -0.05 8 1 -0.07 0.17 -0.10 0.00 0.05 -0.08 -0.02 0.05 -0.03 9 1 -0.06 -0.30 -0.04 0.13 0.06 0.16 0.01 -0.03 -0.01 10 1 -0.06 0.30 -0.04 -0.13 0.06 -0.16 0.01 0.03 -0.01 11 6 0.12 -0.04 -0.07 0.17 0.08 -0.08 -0.07 -0.01 0.03 12 1 -0.04 0.03 -0.05 0.12 -0.02 -0.12 0.03 0.01 0.05 13 1 0.09 0.09 -0.11 0.28 -0.01 -0.19 -0.09 -0.06 0.11 14 6 0.12 0.04 -0.07 -0.17 0.08 0.08 -0.07 0.01 0.03 15 1 -0.04 -0.03 -0.05 -0.12 -0.02 0.12 0.03 -0.01 0.05 16 1 0.09 -0.09 -0.11 -0.28 -0.01 0.19 -0.09 0.06 0.11 17 8 0.01 -0.01 0.03 -0.04 -0.07 0.03 0.00 -0.06 0.01 18 8 0.01 0.01 0.03 0.04 -0.07 -0.03 0.00 0.06 0.01 19 6 0.00 0.00 0.01 0.00 -0.08 0.00 0.03 0.00 -0.03 20 1 0.23 0.22 0.10 -0.38 -0.09 -0.10 -0.66 0.03 -0.05 21 1 0.23 -0.22 0.10 0.38 -0.09 0.10 -0.66 -0.03 -0.05 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 23 1 -0.02 0.00 0.01 0.00 -0.04 0.00 0.06 0.00 -0.03 13 14 15 A A A Frequencies -- 744.3312 791.6759 812.5855 Red. masses -- 7.1276 2.1583 4.8431 Frc consts -- 2.3266 0.7970 1.8841 IR Inten -- 3.8473 4.4203 6.3663 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 -0.01 -0.02 0.00 -0.01 -0.05 -0.04 0.08 2 6 -0.02 0.05 -0.02 -0.05 0.10 -0.05 0.06 0.04 0.03 3 6 -0.02 -0.05 -0.02 -0.05 -0.10 -0.05 -0.06 0.04 -0.03 4 6 0.08 0.00 -0.01 -0.02 0.00 -0.01 0.05 -0.04 -0.08 5 6 0.08 0.14 -0.03 0.02 0.08 0.15 -0.03 0.20 0.09 6 1 0.00 0.01 0.02 0.11 0.23 0.09 -0.06 0.23 0.09 7 6 0.08 -0.14 -0.03 0.02 -0.08 0.15 0.03 0.20 -0.09 8 1 0.00 -0.01 0.02 0.11 -0.23 0.09 0.06 0.23 -0.09 9 1 -0.13 -0.05 -0.08 -0.09 -0.10 -0.11 0.20 0.05 0.10 10 1 -0.13 0.05 -0.08 -0.09 0.10 -0.11 -0.20 0.05 -0.10 11 6 -0.06 0.00 0.02 -0.02 -0.02 -0.07 -0.17 -0.05 0.05 12 1 -0.01 0.01 0.03 0.31 0.24 0.05 -0.06 0.03 0.09 13 1 -0.08 -0.02 0.07 -0.19 -0.20 0.32 -0.29 0.05 0.18 14 6 -0.06 0.00 0.02 -0.02 0.02 -0.07 0.17 -0.05 -0.05 15 1 -0.01 -0.01 0.03 0.31 -0.24 0.05 0.06 0.03 -0.09 16 1 -0.08 0.02 0.07 -0.19 0.20 0.32 0.29 0.05 -0.18 17 8 0.05 0.40 -0.03 0.02 -0.03 -0.02 -0.18 -0.14 0.04 18 8 0.05 -0.40 -0.03 0.02 0.03 -0.02 0.18 -0.14 -0.04 19 6 -0.15 0.00 0.13 0.04 0.00 -0.03 0.00 -0.03 0.00 20 1 -0.36 0.03 -0.06 0.02 0.07 -0.05 0.18 0.04 -0.13 21 1 -0.36 -0.03 -0.06 0.02 -0.07 -0.05 -0.18 0.04 0.13 22 1 -0.12 0.00 -0.04 0.04 0.00 0.00 0.00 0.30 0.00 23 1 -0.40 0.00 0.18 0.09 0.00 -0.04 0.00 0.03 0.00 16 17 18 A A A Frequencies -- 834.7069 859.3923 865.8230 Red. masses -- 2.1907 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1418 4.1441 9.1980 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.10 -0.02 -0.04 -0.13 0.04 0.00 0.00 2 6 0.03 0.12 -0.02 0.06 0.15 -0.01 -0.11 -0.03 0.00 3 6 0.03 -0.12 -0.02 -0.06 0.15 0.01 -0.11 0.03 0.00 4 6 0.00 -0.01 -0.10 0.02 -0.04 0.13 0.04 0.00 0.00 5 6 0.00 0.06 0.07 0.06 -0.01 0.16 -0.02 0.08 0.03 6 1 0.05 0.13 0.05 0.15 -0.23 0.26 0.02 0.17 0.00 7 6 0.00 -0.06 0.07 -0.06 -0.01 -0.16 -0.02 -0.08 0.03 8 1 0.05 -0.13 0.05 -0.15 -0.23 -0.26 0.02 -0.17 0.00 9 1 0.08 -0.12 -0.11 -0.06 0.15 0.00 -0.45 0.03 -0.01 10 1 0.08 0.12 -0.11 0.06 0.15 0.00 -0.45 -0.03 -0.01 11 6 -0.02 -0.09 0.11 0.03 -0.05 -0.01 0.10 0.13 0.00 12 1 -0.37 -0.35 -0.02 0.08 -0.14 -0.05 -0.08 -0.06 -0.09 13 1 0.04 0.24 -0.23 0.09 -0.12 -0.06 0.11 0.34 -0.17 14 6 -0.02 0.09 0.11 -0.03 -0.05 0.01 0.10 -0.13 0.00 15 1 -0.37 0.35 -0.02 -0.08 -0.14 0.05 -0.08 0.06 -0.09 16 1 0.04 -0.24 -0.23 -0.09 -0.12 0.06 0.11 -0.34 -0.17 17 8 0.00 -0.03 -0.01 -0.02 0.01 -0.02 0.02 -0.02 0.00 18 8 0.00 0.03 -0.01 0.02 0.01 0.02 0.02 0.02 0.00 19 6 0.00 0.00 -0.01 0.00 -0.02 0.00 0.02 0.00 -0.02 20 1 0.04 0.02 -0.12 0.12 -0.30 0.32 -0.19 -0.03 0.01 21 1 0.04 -0.02 -0.12 -0.12 -0.30 -0.32 -0.19 0.03 0.01 22 1 0.00 0.00 0.02 0.00 -0.03 0.00 0.02 0.00 0.00 23 1 0.05 0.00 -0.01 0.00 0.01 0.00 0.06 0.00 -0.02 19 20 21 A A A Frequencies -- 916.2205 959.8044 971.3699 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2325 0.0114 0.7731 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 -0.01 -0.04 0.15 0.11 0.00 0.03 2 6 -0.10 -0.06 -0.03 0.02 -0.11 -0.13 0.02 0.00 -0.01 3 6 0.10 -0.06 0.03 0.02 0.11 -0.13 -0.02 0.00 0.01 4 6 -0.01 0.02 -0.01 -0.01 0.04 0.15 -0.11 0.00 -0.03 5 6 0.00 0.00 0.13 -0.02 0.05 0.02 0.00 0.00 -0.01 6 1 0.00 -0.17 0.20 -0.11 0.30 -0.10 0.00 0.02 -0.02 7 6 0.00 0.00 -0.13 -0.02 -0.05 0.02 0.00 0.00 0.01 8 1 0.00 -0.17 -0.20 -0.11 -0.30 -0.10 0.00 0.02 0.02 9 1 0.26 -0.06 0.03 0.10 0.12 -0.41 -0.06 0.00 0.04 10 1 -0.26 -0.06 -0.03 0.10 -0.12 -0.41 0.06 0.00 -0.04 11 6 -0.04 0.02 0.12 -0.01 -0.07 0.02 0.02 0.00 0.00 12 1 -0.42 0.12 0.13 0.06 -0.30 -0.07 -0.03 -0.02 -0.01 13 1 0.09 0.10 -0.15 0.00 0.00 -0.06 0.06 -0.02 -0.05 14 6 0.04 0.02 -0.12 -0.01 0.07 0.02 -0.02 0.00 0.00 15 1 0.42 0.12 -0.13 0.06 0.30 -0.07 0.03 -0.02 0.01 16 1 -0.09 0.10 0.15 0.00 0.00 -0.06 -0.06 -0.02 0.05 17 8 0.02 0.06 -0.01 0.01 0.00 -0.01 0.00 -0.01 0.00 18 8 -0.02 0.06 0.01 0.01 0.00 -0.01 0.00 -0.01 0.00 19 6 0.00 -0.12 0.00 0.01 0.00 -0.01 0.00 0.02 0.00 20 1 0.08 0.08 -0.05 0.00 0.04 0.17 0.69 0.04 0.00 21 1 -0.08 0.08 0.05 0.00 -0.04 0.17 -0.69 0.04 0.00 22 1 0.00 -0.25 0.00 0.01 0.00 0.00 0.00 0.02 0.00 23 1 0.00 -0.06 0.00 0.04 0.00 -0.02 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 997.5436 999.6210 1003.2437 Red. masses -- 3.1319 4.9522 2.1892 Frc consts -- 1.8362 2.9156 1.2982 IR Inten -- 52.1137 9.9719 3.6514 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.06 -0.01 -0.01 0.02 -0.06 -0.01 0.13 2 6 0.05 -0.05 0.02 0.07 -0.01 -0.02 0.09 0.08 -0.08 3 6 -0.05 -0.05 -0.02 0.07 0.01 -0.02 -0.09 0.08 0.08 4 6 -0.02 0.02 0.06 -0.01 0.01 0.02 0.06 -0.01 -0.13 5 6 -0.11 0.05 0.00 0.22 0.13 -0.11 -0.02 -0.02 -0.01 6 1 -0.39 0.01 0.00 0.27 0.19 -0.13 -0.13 -0.05 -0.01 7 6 0.11 0.05 0.00 0.22 -0.13 -0.11 0.02 -0.02 0.01 8 1 0.39 0.01 0.00 0.27 -0.19 -0.13 0.13 -0.05 0.01 9 1 -0.17 -0.05 -0.12 -0.17 0.00 -0.14 -0.32 0.07 0.27 10 1 0.17 -0.05 0.12 -0.17 0.00 -0.14 0.32 0.07 -0.27 11 6 0.00 0.01 -0.08 -0.07 0.07 0.02 0.04 -0.05 0.05 12 1 0.25 -0.02 -0.08 -0.07 0.16 0.05 -0.12 -0.14 0.01 13 1 -0.14 0.01 0.14 0.01 -0.11 0.01 0.22 -0.14 -0.17 14 6 0.00 0.01 0.08 -0.07 -0.07 0.02 -0.04 -0.05 -0.05 15 1 -0.25 -0.02 0.08 -0.07 -0.16 0.05 0.12 -0.14 -0.01 16 1 0.14 0.01 -0.14 0.01 0.11 0.01 -0.22 -0.14 0.17 17 8 -0.05 0.11 0.04 -0.05 -0.15 -0.01 -0.02 0.04 0.01 18 8 0.05 0.11 -0.04 -0.05 0.15 -0.01 0.02 0.04 -0.01 19 6 0.00 -0.29 0.00 -0.26 0.00 0.20 0.00 -0.07 0.00 20 1 0.08 -0.05 0.11 0.07 0.04 0.00 -0.10 0.17 -0.26 21 1 -0.08 -0.05 -0.11 0.07 -0.04 0.00 0.10 0.17 0.26 22 1 0.00 -0.37 0.00 -0.28 0.00 0.25 0.00 -0.11 0.00 23 1 0.00 -0.16 0.00 -0.18 0.00 0.19 0.00 -0.03 0.00 25 26 27 A A A Frequencies -- 1035.0225 1050.6214 1055.8829 Red. masses -- 3.8594 2.7355 2.4472 Frc consts -- 2.4359 1.7790 1.6075 IR Inten -- 0.7102 7.1447 8.9834 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 0.08 -0.03 0.00 -0.01 -0.01 -0.01 0.05 2 6 -0.10 0.21 0.05 0.16 0.00 0.02 0.04 0.05 -0.12 3 6 0.10 0.21 -0.05 0.16 0.00 0.02 0.04 -0.05 -0.12 4 6 -0.03 -0.09 -0.08 -0.03 0.00 -0.01 -0.01 0.01 0.05 5 6 -0.10 -0.11 -0.10 -0.13 0.10 -0.02 0.06 -0.11 0.05 6 1 -0.11 -0.27 -0.04 -0.20 0.36 -0.13 -0.01 -0.22 0.09 7 6 0.10 -0.11 0.10 -0.13 -0.10 -0.02 0.06 0.11 0.05 8 1 0.11 -0.27 0.04 -0.20 -0.36 -0.13 -0.01 0.22 0.09 9 1 0.26 0.22 -0.16 0.14 0.00 0.06 0.15 -0.04 -0.12 10 1 -0.26 0.22 0.16 0.14 0.00 0.06 0.15 0.04 -0.12 11 6 -0.14 -0.03 0.01 -0.06 0.13 0.04 -0.04 0.15 0.03 12 1 0.05 0.02 0.04 -0.17 0.37 0.12 -0.06 0.05 -0.02 13 1 -0.25 0.01 0.15 0.06 -0.07 0.01 -0.21 0.45 0.08 14 6 0.14 -0.03 -0.01 -0.06 -0.13 0.04 -0.04 -0.15 0.03 15 1 -0.05 0.02 -0.04 -0.17 -0.37 0.12 -0.06 -0.05 -0.02 16 1 0.25 0.01 -0.15 0.06 0.07 0.01 -0.21 -0.45 0.08 17 8 0.04 0.04 -0.01 0.02 0.02 0.00 -0.02 0.02 0.00 18 8 -0.04 0.04 0.01 0.02 -0.02 0.00 -0.02 -0.02 0.00 19 6 0.00 -0.02 0.00 0.05 0.00 -0.06 0.01 0.00 0.00 20 1 0.04 -0.18 -0.01 0.13 -0.02 0.02 0.04 0.26 -0.10 21 1 -0.04 -0.18 0.01 0.13 0.02 0.02 0.04 -0.26 -0.10 22 1 0.00 -0.20 0.00 0.04 0.00 0.00 0.02 0.00 -0.05 23 1 0.00 -0.08 0.00 0.13 0.00 -0.07 -0.04 0.00 0.00 28 29 30 A A A Frequencies -- 1108.7016 1114.8391 1140.4509 Red. masses -- 6.9743 1.7387 2.7901 Frc consts -- 5.0510 1.2732 2.1381 IR Inten -- 18.0144 0.1834 165.7518 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.03 -0.01 -0.03 -0.01 -0.01 0.00 0.00 2 6 -0.06 0.02 0.01 0.03 0.01 0.11 0.03 0.00 0.00 3 6 0.06 0.02 -0.01 -0.03 0.01 -0.11 0.03 0.00 0.00 4 6 -0.03 0.00 -0.03 0.01 -0.03 0.01 -0.01 0.00 0.00 5 6 0.37 -0.03 -0.19 -0.02 0.03 -0.05 0.10 0.05 -0.03 6 1 0.23 -0.23 -0.11 -0.01 0.16 -0.09 0.00 -0.22 0.08 7 6 -0.37 -0.03 0.19 0.02 0.03 0.05 0.10 -0.05 -0.03 8 1 -0.23 -0.23 0.11 0.01 0.16 0.09 0.00 0.22 0.08 9 1 0.25 0.02 0.03 -0.17 0.02 -0.44 -0.23 0.00 -0.19 10 1 -0.25 0.02 -0.03 0.17 0.02 0.44 -0.23 0.00 -0.19 11 6 0.01 0.02 0.00 0.05 0.00 0.11 -0.01 0.00 0.01 12 1 0.00 0.05 0.01 -0.26 -0.10 0.05 -0.03 0.02 0.02 13 1 0.04 -0.04 -0.01 0.17 0.13 -0.18 0.07 -0.14 -0.03 14 6 -0.01 0.02 0.00 -0.05 0.00 -0.11 -0.01 0.00 0.01 15 1 0.00 0.05 -0.01 0.26 -0.10 -0.05 -0.03 -0.02 0.02 16 1 -0.04 -0.04 0.01 -0.17 0.13 0.18 0.07 0.14 -0.03 17 8 -0.18 0.08 0.11 0.00 0.00 0.02 -0.11 0.05 0.11 18 8 0.18 0.08 -0.11 0.00 0.00 -0.02 -0.11 -0.05 0.11 19 6 0.00 -0.22 0.00 0.00 -0.02 0.00 0.08 0.00 -0.24 20 1 0.02 -0.07 0.02 -0.01 -0.18 0.11 0.02 -0.03 0.02 21 1 -0.02 -0.07 -0.02 0.01 -0.18 -0.11 0.02 0.03 0.02 22 1 0.00 0.12 0.00 0.00 0.07 0.00 -0.09 0.00 0.34 23 1 0.00 0.30 0.00 0.00 -0.05 0.00 0.56 0.00 -0.27 31 32 33 A A A Frequencies -- 1152.8559 1175.9747 1195.8866 Red. masses -- 1.0374 1.3439 1.7400 Frc consts -- 0.8123 1.0950 1.4661 IR Inten -- 1.5715 14.4174 112.9520 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.00 0.01 0.00 -0.01 -0.02 0.00 2 6 0.00 -0.02 0.00 -0.04 0.00 0.01 0.05 0.00 -0.01 3 6 0.00 0.02 0.00 -0.04 0.00 0.01 0.05 0.00 -0.01 4 6 0.00 0.02 0.01 0.00 -0.01 0.00 -0.01 0.02 0.00 5 6 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.08 -0.02 0.04 6 1 -0.05 0.15 -0.07 0.02 0.18 -0.09 0.03 -0.36 0.18 7 6 0.01 0.00 0.00 0.00 0.01 -0.01 -0.08 0.02 0.04 8 1 -0.05 -0.15 -0.07 0.02 -0.18 -0.09 0.03 0.36 0.18 9 1 -0.07 0.01 0.30 0.29 0.00 0.16 -0.30 0.01 -0.17 10 1 -0.07 -0.01 0.30 0.29 0.00 0.16 -0.30 -0.01 -0.17 11 6 -0.01 -0.01 0.00 0.01 0.00 -0.02 -0.01 0.01 0.02 12 1 0.07 -0.13 -0.04 0.04 -0.03 -0.03 0.03 -0.05 -0.01 13 1 0.06 -0.09 -0.03 -0.16 0.23 0.08 0.13 -0.19 -0.06 14 6 -0.01 0.01 0.00 0.01 0.00 -0.02 -0.01 -0.01 0.02 15 1 0.07 0.13 -0.04 0.04 0.03 -0.03 0.03 0.05 -0.01 16 1 0.06 0.09 -0.03 -0.16 -0.23 0.08 0.13 0.19 -0.06 17 8 -0.01 0.01 0.01 0.04 0.01 0.02 0.09 -0.01 -0.03 18 8 -0.01 -0.01 0.01 0.04 -0.01 0.02 0.09 0.01 -0.03 19 6 0.00 0.00 -0.02 -0.12 0.00 -0.06 -0.13 0.00 0.00 20 1 0.02 0.49 -0.31 -0.02 -0.10 0.05 0.03 0.10 -0.05 21 1 0.02 -0.49 -0.31 -0.02 0.10 0.05 0.03 -0.10 -0.05 22 1 -0.02 0.00 0.04 -0.27 0.00 0.45 -0.22 0.00 0.32 23 1 0.05 0.00 -0.02 0.41 0.00 -0.12 0.27 0.00 -0.06 34 35 36 A A A Frequencies -- 1212.2296 1223.0170 1262.4163 Red. masses -- 1.2449 1.0643 1.2673 Frc consts -- 1.0779 0.9379 1.1899 IR Inten -- 2.6957 0.1543 0.1131 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 2 6 -0.07 -0.02 0.02 0.00 0.00 0.00 -0.07 0.00 -0.01 3 6 -0.07 0.02 0.02 0.00 0.00 0.00 0.07 0.00 0.01 4 6 0.02 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 5 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 0.03 6 1 0.02 0.02 -0.01 -0.01 0.09 -0.03 0.10 0.17 -0.03 7 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 -0.03 8 1 0.02 -0.02 -0.01 0.01 0.09 0.03 -0.10 0.17 0.03 9 1 0.21 0.04 -0.30 -0.01 0.00 -0.04 -0.42 0.00 -0.14 10 1 0.21 -0.04 -0.30 0.01 0.00 0.04 0.42 0.00 0.14 11 6 0.05 -0.03 0.01 0.00 0.00 0.00 -0.06 -0.01 -0.04 12 1 -0.30 0.40 0.15 0.00 -0.01 0.00 -0.06 0.30 0.08 13 1 0.10 -0.06 -0.05 0.00 0.01 0.00 0.09 -0.38 -0.01 14 6 0.05 0.03 0.01 0.00 0.00 0.00 0.06 -0.01 0.04 15 1 -0.30 -0.40 0.15 0.00 -0.01 0.00 0.06 0.30 -0.08 16 1 0.10 0.06 -0.05 0.00 0.01 0.00 -0.09 -0.38 0.01 17 8 0.01 0.00 0.00 -0.02 -0.02 -0.03 0.00 0.00 0.01 18 8 0.01 0.00 0.00 0.02 -0.02 0.03 0.00 0.00 -0.01 19 6 -0.02 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 20 1 -0.04 0.22 -0.13 0.00 -0.01 0.00 0.00 -0.03 0.01 21 1 -0.04 -0.22 -0.13 0.00 -0.01 0.00 0.00 -0.03 -0.01 22 1 -0.03 0.00 0.04 0.00 -0.71 0.00 0.00 0.02 0.00 23 1 0.03 0.00 -0.01 0.00 0.68 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1271.8321 1284.1749 1326.5228 Red. masses -- 1.6789 1.3367 1.3868 Frc consts -- 1.6000 1.2988 1.4377 IR Inten -- 1.6237 0.8272 0.3985 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 -0.01 -0.01 0.02 0.00 0.00 0.02 2 6 0.03 -0.05 0.10 0.09 0.01 -0.02 0.00 0.01 -0.04 3 6 0.03 0.05 0.10 -0.09 0.01 0.02 0.00 0.01 0.04 4 6 -0.01 0.04 -0.02 0.01 -0.01 -0.02 0.00 0.00 -0.02 5 6 -0.04 0.10 -0.03 -0.01 0.00 0.00 0.03 -0.08 0.07 6 1 0.19 -0.24 0.13 -0.11 -0.03 0.00 -0.01 0.56 -0.20 7 6 -0.04 -0.10 -0.03 0.01 0.00 0.00 -0.03 -0.08 -0.07 8 1 0.19 0.24 0.13 0.11 -0.03 0.00 0.01 0.56 0.20 9 1 0.14 0.06 -0.22 0.38 0.02 -0.26 0.20 0.02 -0.13 10 1 0.14 -0.06 -0.22 -0.38 0.02 0.26 -0.20 0.02 0.13 11 6 -0.01 -0.01 -0.04 0.04 -0.01 -0.06 -0.01 0.03 0.01 12 1 0.15 -0.10 -0.06 -0.17 0.42 0.09 0.13 -0.18 -0.06 13 1 -0.27 0.32 0.14 0.11 -0.19 -0.02 0.01 0.01 -0.01 14 6 -0.01 0.01 -0.04 -0.04 -0.01 0.06 0.01 0.03 -0.01 15 1 0.15 0.10 -0.06 0.17 0.42 -0.09 -0.13 -0.18 0.06 16 1 -0.27 -0.32 0.14 -0.11 -0.19 0.02 -0.01 0.01 0.01 17 8 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 0.01 18 8 0.00 0.01 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 19 6 0.03 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 20 1 0.04 0.20 -0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 21 1 0.04 -0.20 -0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 22 1 0.05 0.00 -0.07 0.00 0.00 0.00 0.00 -0.04 0.00 23 1 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 -0.20 0.00 40 41 42 A A A Frequencies -- 1344.2452 1357.9293 1359.2490 Red. masses -- 1.3238 1.2299 1.4596 Frc consts -- 1.4094 1.3362 1.5888 IR Inten -- 0.2701 2.5666 0.3597 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.04 0.00 0.00 -0.01 0.00 -0.03 0.02 2 6 -0.01 0.01 0.02 -0.03 0.02 0.00 -0.04 0.01 -0.10 3 6 0.01 0.01 -0.02 -0.03 -0.02 0.00 0.04 0.01 0.10 4 6 0.00 0.04 -0.04 0.00 0.00 -0.01 0.00 -0.03 -0.02 5 6 -0.01 -0.03 0.01 -0.04 -0.03 -0.01 0.05 0.02 0.03 6 1 0.10 0.16 -0.06 0.52 0.11 -0.03 -0.24 -0.09 0.05 7 6 0.01 -0.03 -0.01 -0.04 0.03 -0.01 -0.05 0.02 -0.03 8 1 -0.10 0.16 0.06 0.52 -0.11 -0.03 0.24 -0.09 -0.05 9 1 -0.09 0.00 0.26 0.22 -0.01 -0.13 -0.19 0.03 -0.42 10 1 0.09 0.00 -0.26 0.22 0.01 -0.13 0.19 0.03 0.42 11 6 0.06 -0.07 -0.03 -0.02 0.07 0.01 0.04 -0.04 -0.02 12 1 -0.20 0.27 0.09 0.15 -0.16 -0.07 0.01 0.00 0.00 13 1 -0.20 0.31 0.11 0.19 -0.20 -0.12 -0.20 0.33 0.11 14 6 -0.06 -0.07 0.03 -0.02 -0.07 0.01 -0.04 -0.04 0.02 15 1 0.20 0.27 -0.09 0.15 0.16 -0.07 -0.01 0.00 0.00 16 1 0.20 0.31 -0.11 0.19 0.20 -0.12 0.20 0.32 -0.11 17 8 -0.01 0.01 0.01 -0.01 0.02 0.02 0.01 -0.01 -0.02 18 8 0.01 0.01 -0.01 -0.01 -0.02 0.02 -0.01 -0.01 0.02 19 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 -0.26 0.17 0.00 0.00 -0.01 0.00 0.09 -0.10 21 1 0.01 -0.26 -0.17 0.00 0.00 -0.01 0.00 0.09 0.10 22 1 0.00 -0.06 0.00 0.02 0.00 -0.02 0.00 0.16 0.00 23 1 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.11 0.00 43 44 45 A A A Frequencies -- 1369.1232 1377.1706 1416.8264 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1174 1.6947 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.06 0.00 0.01 0.00 0.00 -0.01 -0.02 2 6 0.01 0.02 -0.02 -0.06 0.00 -0.02 -0.01 0.04 0.11 3 6 -0.01 0.02 0.02 -0.06 0.00 -0.02 -0.01 -0.04 0.11 4 6 0.00 -0.04 0.06 0.00 -0.01 0.00 0.00 0.01 -0.02 5 6 -0.05 0.00 -0.02 0.03 0.10 0.01 0.04 -0.06 0.00 6 1 0.53 0.02 0.02 -0.31 -0.29 0.16 -0.42 0.18 -0.13 7 6 0.05 0.00 0.02 0.03 -0.10 0.01 0.04 0.06 0.00 8 1 -0.53 0.02 -0.02 -0.31 0.29 0.16 -0.42 -0.18 -0.13 9 1 -0.01 0.02 -0.13 0.41 0.00 0.13 -0.01 -0.03 -0.41 10 1 0.01 0.02 0.13 0.41 0.00 0.13 -0.01 0.03 -0.41 11 6 0.02 -0.02 -0.01 -0.01 0.05 0.01 -0.02 0.05 -0.01 12 1 -0.04 0.05 0.01 0.08 -0.10 -0.05 0.16 -0.20 -0.09 13 1 -0.07 0.11 0.05 0.17 -0.18 -0.09 0.03 -0.07 0.01 14 6 -0.02 -0.02 0.01 -0.01 -0.05 0.01 -0.02 -0.05 -0.01 15 1 0.04 0.05 -0.01 0.08 0.10 -0.05 0.16 0.20 -0.09 16 1 0.07 0.11 -0.05 0.17 0.18 -0.09 0.03 0.07 0.01 17 8 -0.03 0.02 0.03 0.01 -0.02 -0.02 0.01 0.00 -0.01 18 8 0.03 0.02 -0.03 0.01 0.02 -0.02 0.01 0.00 -0.01 19 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 20 1 0.02 0.31 -0.19 -0.01 -0.02 0.01 0.00 0.02 -0.04 21 1 -0.02 0.31 0.19 -0.01 0.02 0.01 0.00 -0.02 -0.04 22 1 0.00 -0.20 0.00 0.01 0.00 -0.01 -0.03 0.00 0.05 23 1 0.00 -0.17 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 46 47 48 A A A Frequencies -- 1429.9334 1457.1129 1517.7672 Red. masses -- 1.6319 1.2830 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5457 10.9667 0.4948 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.11 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 0.01 -0.04 -0.09 -0.01 0.00 0.01 -0.01 0.01 0.01 3 6 -0.01 -0.04 0.09 0.01 0.00 -0.01 0.01 0.01 -0.01 4 6 0.01 0.05 -0.11 0.00 0.00 0.00 0.00 0.00 0.01 5 6 -0.04 0.04 -0.01 0.05 0.02 -0.01 0.01 0.00 0.00 6 1 0.35 -0.18 0.10 -0.21 -0.08 0.01 -0.04 0.01 -0.01 7 6 0.04 0.04 0.01 -0.05 0.02 0.01 -0.01 0.00 0.00 8 1 -0.35 -0.18 -0.10 0.21 -0.08 -0.01 0.04 0.01 0.01 9 1 0.00 -0.04 -0.23 -0.04 0.00 -0.01 -0.01 0.01 0.01 10 1 0.00 -0.04 0.23 0.04 0.00 0.01 0.01 0.01 -0.01 11 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.04 0.04 -0.02 12 1 0.08 -0.19 -0.07 0.01 0.02 0.01 -0.42 -0.24 -0.13 13 1 0.01 -0.07 0.04 0.02 0.00 -0.03 -0.13 -0.24 0.41 14 6 0.01 0.03 0.00 0.00 0.00 0.00 -0.04 0.04 0.02 15 1 -0.08 -0.19 0.07 -0.01 0.02 -0.01 0.42 -0.24 0.13 16 1 -0.01 -0.07 -0.04 -0.02 0.00 0.03 0.13 -0.24 -0.41 17 8 -0.01 0.00 0.01 -0.03 -0.01 0.02 0.00 0.00 0.00 18 8 0.01 0.00 -0.01 0.03 -0.01 -0.02 0.00 0.00 0.00 19 6 0.00 0.01 0.00 0.00 0.12 0.00 0.00 0.00 0.00 20 1 -0.01 -0.39 0.18 0.00 0.02 -0.01 0.00 0.03 -0.01 21 1 0.01 -0.39 -0.18 0.00 0.02 0.01 0.00 0.03 0.01 22 1 0.00 -0.13 0.00 0.00 -0.60 0.00 0.00 -0.01 0.00 23 1 0.00 -0.11 0.00 0.00 -0.71 0.00 0.00 -0.02 0.00 49 50 51 A A A Frequencies -- 1536.8573 1580.6867 1693.7270 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6229 IR Inten -- 3.5014 4.5881 1.2299 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.45 0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 4 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.45 0.05 5 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 0.00 6 1 -0.03 0.01 0.00 -0.02 0.01 -0.01 0.05 -0.02 0.01 7 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 8 1 -0.03 -0.01 0.00 -0.02 -0.01 -0.01 0.05 0.02 0.01 9 1 -0.02 -0.01 -0.01 0.00 0.00 -0.01 0.02 0.07 -0.28 10 1 -0.02 0.01 -0.01 0.00 0.00 -0.01 0.02 -0.07 -0.28 11 6 -0.04 -0.04 0.02 0.00 0.00 0.00 0.01 -0.01 0.00 12 1 0.42 0.24 0.14 0.01 0.00 0.00 -0.07 0.00 -0.01 13 1 0.12 0.24 -0.41 0.00 0.00 0.00 -0.03 0.00 0.06 14 6 -0.04 0.04 0.02 0.00 0.00 0.00 0.01 0.01 0.00 15 1 0.42 -0.24 0.14 0.01 0.00 0.00 -0.07 0.00 -0.01 16 1 0.12 -0.24 -0.41 0.00 0.00 0.00 -0.03 0.00 0.06 17 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.07 0.00 0.05 0.00 0.00 0.00 20 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 0.12 -0.41 21 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 -0.12 -0.41 22 1 0.00 0.00 0.01 0.16 0.00 -0.69 0.01 0.00 -0.05 23 1 -0.01 0.00 0.00 0.70 0.00 -0.05 0.04 0.00 0.00 52 53 54 A A A Frequencies -- 3017.0834 3042.4275 3046.0004 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8711 5.8887 IR Inten -- 105.7877 1.1360 32.8198 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 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 -0.02 -0.04 6 1 0.00 -0.01 -0.04 -0.04 0.18 0.44 -0.03 0.19 0.47 7 6 0.00 0.00 0.00 0.00 -0.02 0.04 0.00 -0.02 0.04 8 1 0.00 0.01 -0.04 0.04 0.18 -0.44 0.03 0.19 -0.47 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 11 6 0.00 0.00 0.00 0.01 0.02 -0.03 -0.01 -0.02 0.03 12 1 0.00 0.00 0.00 -0.02 -0.17 0.46 0.02 0.15 -0.42 13 1 0.00 0.00 0.00 -0.13 -0.06 -0.10 0.14 0.06 0.10 14 6 0.00 0.00 0.00 -0.01 0.02 0.03 0.01 -0.02 -0.03 15 1 0.00 0.00 0.00 0.02 -0.17 -0.46 -0.02 0.15 0.42 16 1 0.00 0.00 0.00 0.13 -0.06 0.10 -0.14 0.06 -0.10 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.02 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1 0.33 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.12 0.00 -0.92 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3055.9037 3061.7853 3075.8298 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1611 IR Inten -- 6.0073 102.5585 88.4884 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.03 0.00 -0.02 -0.04 0.00 0.00 0.01 6 1 0.03 -0.16 -0.37 -0.04 0.21 0.50 0.01 -0.05 -0.12 7 6 0.00 -0.01 0.03 0.00 0.02 -0.04 0.00 0.00 0.01 8 1 0.03 0.16 -0.37 -0.04 -0.21 0.50 0.01 0.05 -0.12 9 1 0.00 0.02 0.00 0.00 0.14 0.00 0.00 -0.05 0.00 10 1 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 0.05 0.00 11 6 0.02 0.02 -0.03 0.01 0.02 -0.02 0.00 0.00 0.00 12 1 -0.02 -0.18 0.49 -0.01 -0.12 0.33 0.00 0.01 -0.02 13 1 -0.18 -0.07 -0.12 -0.15 -0.06 -0.10 0.02 0.01 0.01 14 6 0.02 -0.02 -0.03 0.01 -0.02 -0.02 0.00 0.00 0.00 15 1 -0.02 0.18 0.49 -0.01 0.12 0.33 0.00 -0.01 -0.02 16 1 -0.18 0.07 -0.12 -0.15 0.06 -0.10 0.02 -0.01 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 -0.01 0.01 0.00 0.01 0.08 0.00 0.05 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.06 0.00 0.02 -0.16 0.00 -0.04 -0.89 0.00 -0.25 23 1 0.00 0.00 0.05 -0.01 0.00 -0.10 -0.02 0.00 -0.31 58 59 60 A A A Frequencies -- 3093.4886 3098.4038 3099.9990 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4496 68.3975 10.5894 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 -0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 3 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 1 0.00 0.01 0.03 0.00 0.02 0.05 0.00 -0.04 -0.10 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 8 1 0.00 0.01 -0.03 0.00 0.02 -0.05 0.00 0.04 -0.10 9 1 0.00 0.30 0.01 -0.01 0.63 0.02 -0.01 0.68 0.02 10 1 0.00 0.30 -0.01 0.01 0.63 -0.02 -0.01 -0.68 0.02 11 6 0.04 0.01 0.04 -0.02 -0.01 -0.02 0.00 0.00 0.01 12 1 0.02 0.08 -0.22 0.00 -0.02 0.05 0.01 0.04 -0.12 13 1 -0.47 -0.21 -0.30 0.24 0.10 0.15 -0.03 -0.01 -0.02 14 6 -0.04 0.01 -0.04 0.02 -0.01 0.02 0.00 0.00 0.01 15 1 -0.02 0.08 0.22 0.00 -0.02 -0.05 0.01 -0.04 -0.12 16 1 0.47 -0.21 0.30 -0.24 0.10 -0.15 -0.03 0.01 -0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 -0.01 -0.02 0.00 -0.03 -0.04 0.00 -0.03 -0.03 21 1 0.00 -0.01 0.02 0.00 -0.03 0.04 0.00 0.03 -0.03 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 61 62 63 A A A Frequencies -- 3113.2468 3185.5559 3207.7020 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5171 7.6401 26.1227 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 0.04 -0.05 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.03 0.05 0.00 -0.04 -0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 10 1 0.00 -0.09 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 11 6 -0.04 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.02 -0.10 0.26 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.51 0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.04 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.02 0.10 0.26 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.51 -0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 -0.01 -0.01 0.04 -0.39 -0.58 -0.04 0.40 0.58 21 1 0.00 0.01 -0.01 -0.04 -0.39 0.58 -0.04 -0.40 0.58 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.378071552.736741703.80812 X 0.99968 0.00000 -0.02522 Y 0.00000 1.00000 0.00000 Z 0.02522 0.00000 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09794 0.05578 0.05084 Rotational constants (GHZ): 2.04069 1.16230 1.05924 Zero-point vibrational energy 525096.4 (Joules/Mol) 125.50105 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.99 258.76 318.91 320.96 490.35 (Kelvin) 502.71 587.53 694.65 817.80 922.74 939.29 1055.94 1070.93 1139.04 1169.13 1200.96 1236.47 1245.72 1318.24 1380.94 1397.58 1435.24 1438.23 1443.44 1489.16 1511.61 1519.18 1595.17 1604.00 1640.85 1658.70 1691.96 1720.61 1744.13 1759.65 1816.33 1829.88 1847.64 1908.57 1934.07 1953.75 1955.65 1969.86 1981.44 2038.49 2057.35 2096.46 2183.73 2211.19 2274.25 2436.89 4340.90 4377.37 4382.51 4396.76 4405.22 4425.43 4450.83 4457.91 4460.20 4479.26 4583.30 4615.16 Zero-point correction= 0.199999 (Hartree/Particle) Thermal correction to Energy= 0.208132 Thermal correction to Enthalpy= 0.209076 Thermal correction to Gibbs Free Energy= 0.167018 Sum of electronic and zero-point Energies= -500.385711 Sum of electronic and thermal Energies= -500.377578 Sum of electronic and thermal Enthalpies= -500.376634 Sum of electronic and thermal Free Energies= -500.418692 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.605 33.798 88.519 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.238 Vibrational 128.827 27.837 18.313 Vibration 1 0.600 1.961 3.842 Vibration 2 0.629 1.867 2.330 Vibration 3 0.648 1.808 1.946 Vibration 4 0.649 1.806 1.934 Vibration 5 0.720 1.594 1.208 Vibration 6 0.727 1.576 1.169 Vibration 7 0.773 1.452 0.932 Vibration 8 0.839 1.288 0.703 Vibration 9 0.924 1.100 0.507 Q Log10(Q) Ln(Q) Total Bot 0.150390D-76 -76.822780 -176.890988 Total V=0 0.147918D+16 15.170020 34.930261 Vib (Bot) 0.372577D-90 -90.428784 -208.219970 Vib (Bot) 1 0.251040D+01 0.399744 0.920444 Vib (Bot) 2 0.111683D+01 0.047987 0.110493 Vib (Bot) 3 0.891776D+00 -0.049744 -0.114540 Vib (Bot) 4 0.885559D+00 -0.052782 -0.121536 Vib (Bot) 5 0.544557D+00 -0.263957 -0.607783 Vib (Bot) 6 0.528247D+00 -0.277163 -0.638191 Vib (Bot) 7 0.433785D+00 -0.362725 -0.835206 Vib (Bot) 8 0.345567D+00 -0.461467 -1.062567 Vib (Bot) 9 0.271198D+00 -0.566714 -1.304907 Vib (V=0) 0.366451D+02 1.564016 3.601280 Vib (V=0) 1 0.305971D+01 0.485681 1.118321 Vib (V=0) 2 0.172364D+01 0.236448 0.544441 Vib (V=0) 3 0.152238D+01 0.182524 0.420276 Vib (V=0) 4 0.151696D+01 0.180975 0.416711 Vib (V=0) 5 0.123928D+01 0.093171 0.214535 Vib (V=0) 6 0.122735D+01 0.088970 0.204861 Vib (V=0) 7 0.116194D+01 0.065185 0.150094 Vib (V=0) 8 0.110780D+01 0.044460 0.102373 Vib (V=0) 9 0.106881D+01 0.028902 0.066549 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547551D+06 5.738425 13.213211 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001900 -0.000043590 0.000020984 2 6 0.000002212 0.000024149 -0.000058484 3 6 0.000002138 -0.000024036 -0.000058279 4 6 0.000000286 0.000043454 0.000021056 5 6 -0.000056164 -0.000081224 -0.000014425 6 1 -0.000008382 -0.000006888 0.000005203 7 6 -0.000055954 0.000081511 -0.000014315 8 1 -0.000008289 0.000006828 0.000005287 9 1 0.000002435 0.000015187 0.000005272 10 1 0.000002346 -0.000015185 0.000005305 11 6 -0.000011200 -0.000032020 0.000011174 12 1 0.000003127 0.000002534 0.000004470 13 1 0.000009752 0.000003167 -0.000003603 14 6 -0.000011516 0.000031930 0.000011182 15 1 0.000003071 -0.000002623 0.000004441 16 1 0.000009740 -0.000003114 -0.000003589 17 8 0.000045131 -0.000011786 0.000043347 18 8 0.000045691 0.000012212 0.000043237 19 6 -0.000004308 -0.000000481 -0.000060970 20 1 0.000001199 -0.000011013 0.000005404 21 1 0.000001107 0.000011068 0.000005448 22 1 0.000015792 -0.000000101 0.000024611 23 1 0.000009887 0.000000020 -0.000002756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081511 RMS 0.000026769 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066129 RMS 0.000011563 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00161 0.00354 0.00463 0.01043 0.01355 Eigenvalues --- 0.01947 0.02189 0.02607 0.02745 0.03355 Eigenvalues --- 0.03885 0.04075 0.04079 0.04212 0.04365 Eigenvalues --- 0.04564 0.04954 0.05620 0.06003 0.06334 Eigenvalues --- 0.06823 0.06829 0.07810 0.08035 0.08549 Eigenvalues --- 0.08626 0.08783 0.09606 0.09856 0.10490 Eigenvalues --- 0.10781 0.11099 0.11203 0.11524 0.12400 Eigenvalues --- 0.17089 0.17400 0.19644 0.20341 0.22136 Eigenvalues --- 0.22976 0.24103 0.24615 0.24667 0.27060 Eigenvalues --- 0.27549 0.29844 0.30186 0.31517 0.32399 Eigenvalues --- 0.32905 0.32976 0.33282 0.33620 0.33934 Eigenvalues --- 0.34005 0.34076 0.34309 0.35093 0.35993 Eigenvalues --- 0.36087 0.40009 0.53273 Angle between quadratic step and forces= 64.11 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014513 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R2 2.52987 -0.00003 0.00000 -0.00005 -0.00005 2.52982 R3 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R4 2.92779 -0.00001 0.00000 -0.00010 -0.00010 2.92769 R5 2.06725 -0.00001 0.00000 -0.00005 -0.00005 2.06721 R6 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R7 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R8 2.92779 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R9 2.06725 -0.00001 0.00000 -0.00005 -0.00005 2.06721 R10 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R11 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R12 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R13 2.93626 -0.00007 0.00000 -0.00040 -0.00040 2.93587 R14 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R15 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R16 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R17 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R18 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R19 2.94037 0.00002 0.00000 0.00012 0.00012 2.94050 R20 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R21 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R22 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R23 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R24 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 R25 2.07822 0.00000 0.00000 0.00003 0.00003 2.07824 A1 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A2 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A3 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A4 1.89952 -0.00001 0.00000 -0.00006 -0.00006 1.89946 A5 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A6 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A7 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A8 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A9 1.93852 0.00000 0.00000 0.00006 0.00006 1.93859 A10 1.89952 -0.00001 0.00000 -0.00006 -0.00006 1.89946 A11 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A12 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A13 1.91607 0.00000 0.00000 0.00002 0.00002 1.91609 A14 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A15 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A16 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A17 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A18 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A19 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A20 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A21 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A22 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A23 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A24 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A25 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A26 1.90862 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A27 1.98532 0.00000 0.00000 -0.00010 -0.00010 1.98521 A28 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A29 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A30 1.87230 0.00001 0.00000 0.00002 0.00002 1.87232 A31 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A32 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A33 1.90892 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A34 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A35 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A36 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A37 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A38 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A39 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A40 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A41 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A42 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A43 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A44 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A45 1.88557 -0.00002 0.00000 0.00008 0.00008 1.88564 A46 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A47 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A48 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A49 1.92907 0.00000 0.00000 -0.00005 -0.00005 1.92901 A50 1.92123 -0.00002 0.00000 -0.00025 -0.00025 1.92097 D1 -0.99704 0.00001 0.00000 0.00003 0.00003 -0.99702 D2 -3.12545 0.00001 0.00000 0.00008 0.00008 -3.12536 D3 1.00791 0.00001 0.00000 0.00007 0.00007 1.00798 D4 2.14369 0.00000 0.00000 0.00002 0.00002 2.14371 D5 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D6 -2.13454 0.00000 0.00000 0.00006 0.00006 -2.13448 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 3.14071 0.00000 0.00000 -0.00002 -0.00002 3.14070 D9 -3.14072 0.00000 0.00000 0.00002 0.00002 -3.14070 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 3.09430 0.00000 0.00000 0.00003 0.00003 3.09433 D12 0.94625 0.00000 0.00000 0.00003 0.00003 0.94628 D13 -1.09630 0.00000 0.00000 -0.00002 -0.00002 -1.09633 D14 -1.03109 0.00000 0.00000 -0.00008 -0.00008 -1.03116 D15 3.10406 0.00000 0.00000 -0.00008 -0.00008 3.10397 D16 1.06150 0.00000 0.00000 -0.00013 -0.00013 1.06137 D17 1.06475 0.00000 0.00000 0.00006 0.00006 1.06481 D18 -1.08329 0.00000 0.00000 0.00005 0.00005 -1.08324 D19 -3.12585 0.00000 0.00000 0.00001 0.00001 -3.12585 D20 -0.95471 -0.00001 0.00000 -0.00007 -0.00007 -0.95477 D21 -3.07827 0.00000 0.00000 -0.00001 -0.00001 -3.07828 D22 1.16828 0.00000 0.00000 -0.00006 -0.00006 1.16822 D23 1.08160 -0.00001 0.00000 -0.00012 -0.00012 1.08148 D24 -1.04197 0.00000 0.00000 -0.00005 -0.00005 -1.04203 D25 -3.07860 0.00000 0.00000 -0.00011 -0.00011 -3.07871 D26 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D27 1.03918 0.00000 0.00000 0.00006 0.00006 1.03924 D28 -0.99745 0.00000 0.00000 0.00001 0.00001 -0.99744 D29 0.99705 -0.00001 0.00000 -0.00004 -0.00004 0.99702 D30 -2.14369 0.00000 0.00000 -0.00002 -0.00002 -2.14371 D31 3.12546 -0.00001 0.00000 -0.00009 -0.00009 3.12536 D32 -0.01529 0.00000 0.00000 -0.00007 -0.00007 -0.01536 D33 -1.00790 -0.00001 0.00000 -0.00008 -0.00008 -1.00798 D34 2.13454 0.00000 0.00000 -0.00006 -0.00006 2.13448 D35 -0.94626 0.00000 0.00000 -0.00002 -0.00002 -0.94628 D36 -3.09430 0.00000 0.00000 -0.00003 -0.00003 -3.09433 D37 1.09629 0.00000 0.00000 0.00003 0.00003 1.09633 D38 -3.10406 0.00000 0.00000 0.00009 0.00009 -3.10397 D39 1.03108 0.00000 0.00000 0.00008 0.00008 1.03116 D40 -1.06151 0.00000 0.00000 0.00014 0.00014 -1.06137 D41 1.08329 0.00000 0.00000 -0.00005 -0.00005 1.08324 D42 -1.06475 0.00000 0.00000 -0.00005 -0.00005 -1.06481 D43 3.12584 0.00000 0.00000 0.00000 0.00000 3.12585 D44 3.07827 0.00000 0.00000 0.00000 0.00000 3.07828 D45 -1.16828 0.00000 0.00000 0.00006 0.00006 -1.16822 D46 0.95471 0.00001 0.00000 0.00007 0.00007 0.95477 D47 1.04197 0.00000 0.00000 0.00005 0.00005 1.04202 D48 3.07860 0.00000 0.00000 0.00011 0.00011 3.07871 D49 -1.08159 0.00001 0.00000 0.00011 0.00011 -1.08148 D50 -1.03918 0.00000 0.00000 -0.00006 -0.00006 -1.03924 D51 0.99745 0.00000 0.00000 -0.00001 -0.00001 0.99744 D52 3.12044 0.00000 0.00000 0.00000 0.00000 3.12044 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.12051 0.00000 0.00000 0.00000 0.00000 2.12052 D55 -2.13729 0.00000 0.00000 0.00005 0.00005 -2.13724 D56 -2.12050 0.00000 0.00000 -0.00001 -0.00001 -2.12052 D57 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D58 2.02538 0.00000 0.00000 0.00004 0.00004 2.02542 D59 2.13731 0.00000 0.00000 -0.00006 -0.00006 2.13724 D60 -2.02537 0.00000 0.00000 -0.00005 -0.00005 -2.02542 D61 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D62 1.86417 0.00001 0.00000 0.00046 0.00046 1.86462 D63 -2.30601 0.00001 0.00000 0.00038 0.00038 -2.30562 D64 -0.22450 0.00000 0.00000 0.00039 0.00039 -0.22410 D65 -1.86418 -0.00001 0.00000 -0.00044 -0.00044 -1.86462 D66 0.22448 0.00000 0.00000 -0.00038 -0.00038 0.22410 D67 2.30599 -0.00001 0.00000 -0.00037 -0.00037 2.30562 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10975 0.00000 0.00000 -0.00004 -0.00004 2.10971 D70 -2.10440 0.00000 0.00000 -0.00001 -0.00001 -2.10441 D71 -2.10975 0.00000 0.00000 0.00004 0.00004 -2.10971 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.06904 0.00000 0.00000 0.00003 0.00003 2.06907 D74 2.10440 0.00000 0.00000 0.00001 0.00001 2.10441 D75 -2.06904 0.00000 0.00000 -0.00003 -0.00003 -2.06907 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.37482 -0.00001 0.00000 -0.00065 -0.00065 0.37417 D78 2.43385 0.00001 0.00000 -0.00035 -0.00035 2.43351 D79 -1.73779 0.00000 0.00000 -0.00060 -0.00060 -1.73839 D80 -0.37482 0.00001 0.00000 0.00065 0.00065 -0.37417 D81 -2.43385 -0.00001 0.00000 0.00034 0.00034 -2.43351 D82 1.73780 0.00000 0.00000 0.00059 0.00059 1.73839 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001227 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-5.996564D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3387 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5493 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0939 -DE/DX = 0.0 ! ! R6 R(2,14) 1.5573 -DE/DX = 0.0 ! ! R7 R(3,4) 1.511 -DE/DX = 0.0 ! ! R8 R(3,7) 1.5493 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0939 -DE/DX = 0.0 ! ! R10 R(3,11) 1.5573 -DE/DX = 0.0 ! ! R11 R(4,20) 1.0866 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0971 -DE/DX = 0.0 ! ! R13 R(5,7) 1.5538 -DE/DX = -0.0001 ! ! R14 R(5,17) 1.425 -DE/DX = 0.0001 ! ! R15 R(7,8) 1.0971 -DE/DX = 0.0 ! ! R16 R(7,18) 1.425 -DE/DX = 0.0001 ! ! R17 R(11,12) 1.0974 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0941 -DE/DX = 0.0 ! ! R19 R(11,14) 1.556 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0974 -DE/DX = 0.0 ! ! R21 R(14,16) 1.0941 -DE/DX = 0.0 ! ! R22 R(17,19) 1.4135 -DE/DX = 0.0 ! ! R23 R(18,19) 1.4135 -DE/DX = 0.0 ! ! R24 R(19,22) 1.0968 -DE/DX = 0.0 ! ! R25 R(19,23) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4404 -DE/DX = 0.0 ! ! A2 A(2,1,21) 121.5124 -DE/DX = 0.0 ! ! A3 A(4,1,21) 124.0472 -DE/DX = 0.0 ! ! A4 A(1,2,5) 108.8344 -DE/DX = 0.0 ! ! A5 A(1,2,10) 112.5825 -DE/DX = 0.0 ! ! A6 A(1,2,14) 108.2598 -DE/DX = 0.0 ! ! A7 A(5,2,10) 109.7826 -DE/DX = 0.0 ! ! A8 A(5,2,14) 106.0767 -DE/DX = 0.0 ! ! A9 A(10,2,14) 111.0691 -DE/DX = 0.0 ! ! A10 A(4,3,7) 108.8342 -DE/DX = 0.0 ! ! A11 A(4,3,9) 112.5825 -DE/DX = 0.0 ! ! A12 A(4,3,11) 108.2598 -DE/DX = 0.0 ! ! A13 A(7,3,9) 109.7826 -DE/DX = 0.0 ! ! A14 A(7,3,11) 106.0769 -DE/DX = 0.0 ! ! A15 A(9,3,11) 111.069 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4404 -DE/DX = 0.0 ! ! A17 A(1,4,20) 124.0472 -DE/DX = 0.0 ! ! A18 A(3,4,20) 121.5124 -DE/DX = 0.0 ! ! A19 A(2,5,6) 109.3555 -DE/DX = 0.0 ! ! A20 A(2,5,7) 109.5188 -DE/DX = 0.0 ! ! A21 A(2,5,17) 113.7505 -DE/DX = 0.0 ! ! A22 A(6,5,7) 111.9964 -DE/DX = 0.0 ! ! A23 A(6,5,17) 107.2744 -DE/DX = 0.0 ! ! A24 A(7,5,17) 104.9216 -DE/DX = 0.0 ! ! A25 A(3,7,5) 109.5188 -DE/DX = 0.0 ! ! A26 A(3,7,8) 109.3557 -DE/DX = 0.0 ! ! A27 A(3,7,18) 113.7502 -DE/DX = 0.0 ! ! A28 A(5,7,8) 111.9964 -DE/DX = 0.0 ! ! A29 A(5,7,18) 104.9216 -DE/DX = 0.0 ! ! A30 A(8,7,18) 107.2746 -DE/DX = 0.0 ! ! A31 A(3,11,12) 109.5384 -DE/DX = 0.0 ! ! A32 A(3,11,13) 109.2239 -DE/DX = 0.0 ! ! A33 A(3,11,14) 109.3728 -DE/DX = 0.0 ! ! A34 A(12,11,13) 106.8328 -DE/DX = 0.0 ! ! A35 A(12,11,14) 110.8462 -DE/DX = 0.0 ! ! A36 A(13,11,14) 110.98 -DE/DX = 0.0 ! ! A37 A(2,14,11) 109.3727 -DE/DX = 0.0 ! ! A38 A(2,14,15) 109.5384 -DE/DX = 0.0 ! ! A39 A(2,14,16) 109.2239 -DE/DX = 0.0 ! ! A40 A(11,14,15) 110.8462 -DE/DX = 0.0 ! ! A41 A(11,14,16) 110.98 -DE/DX = 0.0 ! ! A42 A(15,14,16) 106.8328 -DE/DX = 0.0 ! ! A43 A(5,17,19) 108.7577 -DE/DX = 0.0 ! ! A44 A(7,18,19) 108.7577 -DE/DX = 0.0 ! ! A45 A(17,19,18) 108.0351 -DE/DX = 0.0 ! ! A46 A(17,19,22) 108.8076 -DE/DX = 0.0 ! ! A47 A(17,19,23) 110.5276 -DE/DX = 0.0 ! ! A48 A(18,19,22) 108.8077 -DE/DX = 0.0 ! ! A49 A(18,19,23) 110.5275 -DE/DX = 0.0 ! ! A50 A(22,19,23) 110.0782 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -57.1263 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -179.0748 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) 57.7492 -DE/DX = 0.0 ! ! D4 D(21,1,2,5) 122.8245 -DE/DX = 0.0 ! ! D5 D(21,1,2,10) 0.876 -DE/DX = 0.0 ! ! D6 D(21,1,2,14) -122.3 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0004 -DE/DX = 0.0 ! ! D8 D(2,1,4,20) 179.9497 -DE/DX = 0.0 ! ! D9 D(21,1,4,3) -179.9498 -DE/DX = 0.0 ! ! D10 D(21,1,4,20) 0.0003 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) 177.2901 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) 54.2164 -DE/DX = 0.0 ! ! D13 D(1,2,5,17) -62.8136 -DE/DX = 0.0 ! ! D14 D(10,2,5,6) -59.0769 -DE/DX = 0.0 ! ! D15 D(10,2,5,7) 177.8494 -DE/DX = 0.0 ! ! D16 D(10,2,5,17) 60.8194 -DE/DX = 0.0 ! ! D17 D(14,2,5,6) 61.0056 -DE/DX = 0.0 ! ! D18 D(14,2,5,7) -62.0681 -DE/DX = 0.0 ! ! D19 D(14,2,5,17) -179.0981 -DE/DX = 0.0 ! ! D20 D(1,2,14,11) -54.7006 -DE/DX = 0.0 ! ! D21 D(1,2,14,15) -176.3721 -DE/DX = 0.0 ! ! D22 D(1,2,14,16) 66.9377 -DE/DX = 0.0 ! ! D23 D(5,2,14,11) 61.971 -DE/DX = 0.0 ! ! D24 D(5,2,14,15) -59.7005 -DE/DX = 0.0 ! ! D25 D(5,2,14,16) -176.3907 -DE/DX = 0.0 ! ! D26 D(10,2,14,11) -178.7878 -DE/DX = 0.0 ! ! D27 D(10,2,14,15) 59.5406 -DE/DX = 0.0 ! ! D28 D(10,2,14,16) -57.1495 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 57.127 -DE/DX = 0.0 ! ! D30 D(7,3,4,20) -122.8245 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) 179.0755 -DE/DX = 0.0 ! ! D32 D(9,3,4,20) -0.876 -DE/DX = 0.0 ! ! D33 D(11,3,4,1) -57.7486 -DE/DX = 0.0 ! ! D34 D(11,3,4,20) 122.2999 -DE/DX = 0.0 ! ! D35 D(4,3,7,5) -54.2168 -DE/DX = 0.0 ! ! D36 D(4,3,7,8) -177.2905 -DE/DX = 0.0 ! ! D37 D(4,3,7,18) 62.813 -DE/DX = 0.0 ! ! D38 D(9,3,7,5) -177.8497 -DE/DX = 0.0 ! ! D39 D(9,3,7,8) 59.0766 -DE/DX = 0.0 ! ! D40 D(9,3,7,18) -60.8199 -DE/DX = 0.0 ! ! D41 D(11,3,7,5) 62.0678 -DE/DX = 0.0 ! ! D42 D(11,3,7,8) -61.006 -DE/DX = 0.0 ! ! D43 D(11,3,7,18) 179.0976 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 176.3722 -DE/DX = 0.0 ! ! D45 D(4,3,11,13) -66.9377 -DE/DX = 0.0 ! ! D46 D(4,3,11,14) 54.7007 -DE/DX = 0.0 ! ! D47 D(7,3,11,12) 59.7007 -DE/DX = 0.0 ! ! D48 D(7,3,11,13) 176.3909 -DE/DX = 0.0 ! ! D49 D(7,3,11,14) -61.9708 -DE/DX = 0.0 ! ! D50 D(9,3,11,12) -59.5406 -DE/DX = 0.0 ! ! D51 D(9,3,11,13) 57.1495 -DE/DX = 0.0 ! ! D52 D(9,3,11,14) 178.7879 -DE/DX = 0.0 ! ! D53 D(2,5,7,3) 0.0002 -DE/DX = 0.0 ! ! D54 D(2,5,7,8) 121.4964 -DE/DX = 0.0 ! ! D55 D(2,5,7,18) -122.4579 -DE/DX = 0.0 ! ! D56 D(6,5,7,3) -121.4959 -DE/DX = 0.0 ! ! D57 D(6,5,7,8) 0.0003 -DE/DX = 0.0 ! ! D58 D(6,5,7,18) 116.046 -DE/DX = 0.0 ! ! D59 D(17,5,7,3) 122.4587 -DE/DX = 0.0 ! ! D60 D(17,5,7,8) -116.0451 -DE/DX = 0.0 ! ! D61 D(17,5,7,18) 0.0005 -DE/DX = 0.0 ! ! D62 D(2,5,17,19) 106.8089 -DE/DX = 0.0 ! ! D63 D(6,5,17,19) -132.1244 -DE/DX = 0.0 ! ! D64 D(7,5,17,19) -12.8627 -DE/DX = 0.0 ! ! D65 D(3,7,18,19) -106.8096 -DE/DX = 0.0 ! ! D66 D(5,7,18,19) 12.8618 -DE/DX = 0.0 ! ! D67 D(8,7,18,19) 132.1235 -DE/DX = 0.0 ! ! D68 D(3,11,14,2) -0.0001 -DE/DX = 0.0 ! ! D69 D(3,11,14,15) 120.8795 -DE/DX = 0.0 ! ! D70 D(3,11,14,16) -120.5732 -DE/DX = 0.0 ! ! D71 D(12,11,14,2) -120.8798 -DE/DX = 0.0 ! ! D72 D(12,11,14,15) -0.0001 -DE/DX = 0.0 ! ! D73 D(12,11,14,16) 118.5471 -DE/DX = 0.0 ! ! D74 D(13,11,14,2) 120.573 -DE/DX = 0.0 ! ! D75 D(13,11,14,15) -118.5474 -DE/DX = 0.0 ! ! D76 D(13,11,14,16) -0.0001 -DE/DX = 0.0 ! ! D77 D(5,17,19,18) 21.4759 -DE/DX = 0.0 ! ! D78 D(5,17,19,22) 139.4495 -DE/DX = 0.0 ! ! D79 D(5,17,19,23) -99.5679 -DE/DX = 0.0 ! ! D80 D(7,18,19,17) -21.4755 -DE/DX = 0.0 ! ! D81 D(7,18,19,22) -139.4491 -DE/DX = 0.0 ! ! 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EINSTEIN Job cpu time: 0 days 0 hours 10 minutes 10.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 20:43:34 2018.