Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10080. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex2\endo_B3LYP_product.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 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=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.6008 -0.67118 -1.46955 C 0.72395 -1.30239 -0.09847 C -0.42771 -0.77899 0.80282 C -0.42785 0.77968 0.80219 C 0.724 1.30238 -0.0994 C 0.60095 0.67019 -1.46999 H 0.52301 -1.31041 -2.3343 H 0.70688 -2.40846 -0.14373 H 0.70703 2.40841 -0.14547 H 0.52329 1.30884 -2.33519 H -0.40501 1.23449 1.81017 H -0.40488 -1.23298 1.81115 C 2.04043 -0.77309 0.5364 H 2.15751 -1.16549 1.56027 H 2.90157 -1.15521 -0.04004 C 2.03999 0.77348 0.53682 H 2.90184 1.15653 -0.03785 H 2.15511 1.16526 1.56119 O -1.72286 1.15208 0.28291 O -1.72269 -1.15199 0.28377 C -2.32562 -0.00024 -0.33542 H -3.38858 -0.00017 -0.0596 H -2.10693 -0.00064 -1.41247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 estimate D2E/DX2 ! ! R2 R(1,6) 1.3414 estimate D2E/DX2 ! ! R3 R(1,7) 1.0782 estimate D2E/DX2 ! ! R4 R(2,3) 1.5533 estimate D2E/DX2 ! ! R5 R(2,8) 1.1071 estimate D2E/DX2 ! ! R6 R(2,13) 1.5545 estimate D2E/DX2 ! ! R7 R(3,4) 1.5587 estimate D2E/DX2 ! ! R8 R(3,12) 1.1061 estimate D2E/DX2 ! ! R9 R(3,20) 1.4441 estimate D2E/DX2 ! ! R10 R(4,5) 1.5533 estimate D2E/DX2 ! ! R11 R(4,11) 1.1061 estimate D2E/DX2 ! ! R12 R(4,19) 1.4441 estimate D2E/DX2 ! ! R13 R(5,6) 1.5144 estimate D2E/DX2 ! ! R14 R(5,9) 1.1071 estimate D2E/DX2 ! ! R15 R(5,16) 1.5545 estimate D2E/DX2 ! ! R16 R(6,10) 1.0782 estimate D2E/DX2 ! ! R17 R(13,14) 1.1027 estimate D2E/DX2 ! ! R18 R(13,15) 1.1045 estimate D2E/DX2 ! ! R19 R(13,16) 1.5466 estimate D2E/DX2 ! ! R20 R(16,17) 1.1044 estimate D2E/DX2 ! ! R21 R(16,18) 1.1028 estimate D2E/DX2 ! ! R22 R(19,21) 1.44 estimate D2E/DX2 ! ! R23 R(20,21) 1.4399 estimate D2E/DX2 ! ! R24 R(21,22) 1.0982 estimate D2E/DX2 ! ! R25 R(21,23) 1.099 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.6508 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.005 estimate D2E/DX2 ! ! A3 A(6,1,7) 126.3442 estimate D2E/DX2 ! ! A4 A(1,2,3) 108.9409 estimate D2E/DX2 ! ! A5 A(1,2,8) 112.2189 estimate D2E/DX2 ! ! A6 A(1,2,13) 107.2604 estimate D2E/DX2 ! ! A7 A(3,2,8) 110.4216 estimate D2E/DX2 ! ! A8 A(3,2,13) 106.0341 estimate D2E/DX2 ! ! A9 A(8,2,13) 111.7117 estimate D2E/DX2 ! ! A10 A(2,3,4) 109.6818 estimate D2E/DX2 ! ! A11 A(2,3,12) 112.0471 estimate D2E/DX2 ! ! A12 A(2,3,20) 111.6716 estimate D2E/DX2 ! ! A13 A(4,3,12) 114.2571 estimate D2E/DX2 ! ! A14 A(4,3,20) 104.9552 estimate D2E/DX2 ! ! A15 A(12,3,20) 103.896 estimate D2E/DX2 ! ! A16 A(3,4,5) 109.6742 estimate D2E/DX2 ! ! A17 A(3,4,11) 114.2563 estimate D2E/DX2 ! ! A18 A(3,4,19) 104.9576 estimate D2E/DX2 ! ! A19 A(5,4,11) 112.0411 estimate D2E/DX2 ! ! A20 A(5,4,19) 111.6848 estimate D2E/DX2 ! ! A21 A(11,4,19) 103.8968 estimate D2E/DX2 ! ! A22 A(4,5,6) 108.9408 estimate D2E/DX2 ! ! A23 A(4,5,9) 110.4236 estimate D2E/DX2 ! ! A24 A(4,5,16) 106.0055 estimate D2E/DX2 ! ! A25 A(6,5,9) 112.2184 estimate D2E/DX2 ! ! A26 A(6,5,16) 107.288 estimate D2E/DX2 ! ! A27 A(9,5,16) 111.7104 estimate D2E/DX2 ! ! A28 A(1,6,5) 114.6562 estimate D2E/DX2 ! ! A29 A(1,6,10) 126.3409 estimate D2E/DX2 ! ! A30 A(5,6,10) 119.0029 estimate D2E/DX2 ! ! A31 A(2,13,14) 110.3633 estimate D2E/DX2 ! ! A32 A(2,13,15) 109.2293 estimate D2E/DX2 ! ! A33 A(2,13,16) 109.8998 estimate D2E/DX2 ! ! A34 A(14,13,15) 106.1823 estimate D2E/DX2 ! ! A35 A(14,13,16) 110.8318 estimate D2E/DX2 ! ! A36 A(15,13,16) 110.2635 estimate D2E/DX2 ! ! A37 A(5,16,13) 109.8997 estimate D2E/DX2 ! ! A38 A(5,16,17) 109.2488 estimate D2E/DX2 ! ! A39 A(5,16,18) 110.3459 estimate D2E/DX2 ! ! A40 A(13,16,17) 110.2715 estimate D2E/DX2 ! ! A41 A(13,16,18) 110.8237 estimate D2E/DX2 ! ! A42 A(17,16,18) 106.1807 estimate D2E/DX2 ! ! A43 A(4,19,21) 108.8701 estimate D2E/DX2 ! ! A44 A(3,20,21) 108.8708 estimate D2E/DX2 ! ! A45 A(19,21,20) 106.2693 estimate D2E/DX2 ! ! A46 A(19,21,22) 107.2937 estimate D2E/DX2 ! ! A47 A(19,21,23) 109.7439 estimate D2E/DX2 ! ! A48 A(20,21,22) 107.2982 estimate D2E/DX2 ! ! A49 A(20,21,23) 109.7431 estimate D2E/DX2 ! ! A50 A(22,21,23) 116.0243 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 56.6914 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.2844 estimate D2E/DX2 ! ! D3 D(6,1,2,13) -57.6655 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -123.3104 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -0.7173 estimate D2E/DX2 ! ! D6 D(7,1,2,13) 122.3327 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -0.0103 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 179.9985 estimate D2E/DX2 ! ! D9 D(7,1,6,5) 179.9916 estimate D2E/DX2 ! ! D10 D(7,1,6,10) 0.0004 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -53.7594 estimate D2E/DX2 ! ! D12 D(1,2,3,12) 178.2447 estimate D2E/DX2 ! ! D13 D(1,2,3,20) 62.1571 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -177.4273 estimate D2E/DX2 ! ! D15 D(8,2,3,12) 54.5768 estimate D2E/DX2 ! ! D16 D(8,2,3,20) -61.5108 estimate D2E/DX2 ! ! D17 D(13,2,3,4) 61.3928 estimate D2E/DX2 ! ! D18 D(13,2,3,12) -66.6032 estimate D2E/DX2 ! ! D19 D(13,2,3,20) 177.3093 estimate D2E/DX2 ! ! D20 D(1,2,13,14) 177.335 estimate D2E/DX2 ! ! D21 D(1,2,13,15) -66.2862 estimate D2E/DX2 ! ! D22 D(1,2,13,16) 54.8023 estimate D2E/DX2 ! ! D23 D(3,2,13,14) 61.0426 estimate D2E/DX2 ! ! D24 D(3,2,13,15) 177.4214 estimate D2E/DX2 ! ! D25 D(3,2,13,16) -61.4901 estimate D2E/DX2 ! ! D26 D(8,2,13,14) -59.3025 estimate D2E/DX2 ! ! D27 D(8,2,13,15) 57.0764 estimate D2E/DX2 ! ! D28 D(8,2,13,16) 178.1648 estimate D2E/DX2 ! ! D29 D(2,3,4,5) -0.0107 estimate D2E/DX2 ! ! D30 D(2,3,4,11) -126.7545 estimate D2E/DX2 ! ! D31 D(2,3,4,19) 120.1012 estimate D2E/DX2 ! ! D32 D(12,3,4,5) 126.7481 estimate D2E/DX2 ! ! D33 D(12,3,4,11) 0.0044 estimate D2E/DX2 ! ! D34 D(12,3,4,19) -113.14 estimate D2E/DX2 ! ! D35 D(20,3,4,5) -120.1095 estimate D2E/DX2 ! ! D36 D(20,3,4,11) 113.1467 estimate D2E/DX2 ! ! D37 D(20,3,4,19) 0.0023 estimate D2E/DX2 ! ! D38 D(2,3,20,21) -103.8851 estimate D2E/DX2 ! ! D39 D(4,3,20,21) 14.8828 estimate D2E/DX2 ! ! D40 D(12,3,20,21) 135.1571 estimate D2E/DX2 ! ! D41 D(3,4,5,6) 53.7724 estimate D2E/DX2 ! ! D42 D(3,4,5,9) 177.441 estimate D2E/DX2 ! ! D43 D(3,4,5,16) -61.397 estimate D2E/DX2 ! ! D44 D(11,4,5,6) -178.2433 estimate D2E/DX2 ! ! D45 D(11,4,5,9) -54.5748 estimate D2E/DX2 ! ! D46 D(11,4,5,16) 66.5873 estimate D2E/DX2 ! ! D47 D(19,4,5,6) -62.1501 estimate D2E/DX2 ! ! D48 D(19,4,5,9) 61.5184 estimate D2E/DX2 ! ! D49 D(19,4,5,16) -177.3195 estimate D2E/DX2 ! ! D50 D(3,4,19,21) -14.8864 estimate D2E/DX2 ! ! D51 D(5,4,19,21) 103.8807 estimate D2E/DX2 ! ! D52 D(11,4,19,21) -135.1612 estimate D2E/DX2 ! ! D53 D(4,5,6,1) -56.6815 estimate D2E/DX2 ! ! D54 D(4,5,6,10) 123.3104 estimate D2E/DX2 ! ! D55 D(9,5,6,1) -179.2767 estimate D2E/DX2 ! ! D56 D(9,5,6,10) 0.7152 estimate D2E/DX2 ! ! D57 D(16,5,6,1) 57.6562 estimate D2E/DX2 ! ! D58 D(16,5,6,10) -122.3519 estimate D2E/DX2 ! ! D59 D(4,5,16,13) 61.5931 estimate D2E/DX2 ! ! D60 D(4,5,16,17) -177.2961 estimate D2E/DX2 ! ! D61 D(4,5,16,18) -60.9177 estimate D2E/DX2 ! ! D62 D(6,5,16,13) -54.6982 estimate D2E/DX2 ! ! D63 D(6,5,16,17) 66.4125 estimate D2E/DX2 ! ! D64 D(6,5,16,18) -177.2091 estimate D2E/DX2 ! ! D65 D(9,5,16,13) -178.0781 estimate D2E/DX2 ! ! D66 D(9,5,16,17) -56.9674 estimate D2E/DX2 ! ! D67 D(9,5,16,18) 59.411 estimate D2E/DX2 ! ! D68 D(2,13,16,5) -0.0708 estimate D2E/DX2 ! ! D69 D(2,13,16,17) -120.5653 estimate D2E/DX2 ! ! D70 D(2,13,16,18) 122.157 estimate D2E/DX2 ! ! D71 D(14,13,16,5) -122.326 estimate D2E/DX2 ! ! D72 D(14,13,16,17) 117.1796 estimate D2E/DX2 ! ! D73 D(14,13,16,18) -0.0982 estimate D2E/DX2 ! ! D74 D(15,13,16,5) 120.3943 estimate D2E/DX2 ! ! D75 D(15,13,16,17) -0.1002 estimate D2E/DX2 ! ! D76 D(15,13,16,18) -117.3779 estimate D2E/DX2 ! ! D77 D(4,19,21,20) 24.4359 estimate D2E/DX2 ! ! D78 D(4,19,21,22) 138.9727 estimate D2E/DX2 ! ! D79 D(4,19,21,23) -94.1593 estimate D2E/DX2 ! ! D80 D(3,20,21,19) -24.4343 estimate D2E/DX2 ! ! D81 D(3,20,21,22) -138.968 estimate D2E/DX2 ! ! D82 D(3,20,21,23) 94.1615 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 0.600799 -0.671175 -1.469551 2 6 0 0.723954 -1.302387 -0.098474 3 6 0 -0.427714 -0.778989 0.802818 4 6 0 -0.427850 0.779683 0.802185 5 6 0 0.723996 1.302375 -0.099396 6 6 0 0.600952 0.670193 -1.469986 7 1 0 0.523005 -1.310409 -2.334297 8 1 0 0.706876 -2.408463 -0.143726 9 1 0 0.707031 2.408410 -0.145466 10 1 0 0.523294 1.308840 -2.335190 11 1 0 -0.405014 1.234492 1.810169 12 1 0 -0.404876 -1.232983 1.811154 13 6 0 2.040426 -0.773089 0.536401 14 1 0 2.157509 -1.165489 1.560265 15 1 0 2.901566 -1.155209 -0.040039 16 6 0 2.039988 0.773477 0.536821 17 1 0 2.901836 1.156527 -0.037851 18 1 0 2.155105 1.165257 1.561194 19 8 0 -1.722859 1.152084 0.282912 20 8 0 -1.722689 -1.151989 0.283774 21 6 0 -2.325622 -0.000242 -0.335423 22 1 0 -3.388584 -0.000168 -0.059602 23 1 0 -2.106930 -0.000642 -1.412467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514413 0.000000 3 C 2.496622 1.553258 0.000000 4 C 2.885116 2.544181 1.558672 0.000000 5 C 2.405702 2.604762 2.544111 1.553320 0.000000 6 C 1.341368 2.405670 2.885120 2.496634 1.514368 7 H 1.078173 2.244850 3.320808 3.887175 3.444099 8 H 2.187975 1.107133 2.199642 3.513777 3.711142 9 H 3.353853 3.711133 3.513745 2.199716 1.107124 10 H 2.162359 3.444077 3.887228 3.320814 2.244794 11 H 3.924257 3.369457 2.251528 1.106076 2.219394 12 H 3.477073 2.219404 1.106062 2.251526 3.369361 13 C 2.471185 1.554452 2.482484 2.928161 2.538656 14 H 3.442016 2.196642 2.721486 3.323020 3.301483 15 H 2.751604 2.183362 3.454860 3.941847 3.284061 16 C 2.860736 2.538653 2.927534 2.482072 1.554458 17 H 3.268797 3.285286 3.941935 3.454632 2.183586 18 H 3.869595 3.300297 3.320569 2.719636 2.196459 19 O 3.434354 3.486657 2.382592 1.444083 2.481098 20 O 2.950242 2.480886 1.444125 2.382586 3.486687 21 C 3.209414 3.324401 2.346081 2.346055 3.324559 22 H 4.284085 4.313960 3.180736 3.180690 4.314107 23 H 2.790102 3.381571 2.886707 2.886676 3.381738 6 7 8 9 10 6 C 0.000000 7 H 2.162381 0.000000 8 H 3.353850 2.457261 0.000000 9 H 2.187922 4.319081 4.816873 0.000000 10 H 1.078183 2.619249 4.319092 2.457174 0.000000 11 H 3.477042 4.951196 4.280786 2.537565 4.248680 12 H 3.924239 4.248732 2.537578 4.280706 4.951215 13 C 2.860199 3.291229 2.217065 3.516365 3.857739 14 H 3.869757 4.226135 2.559864 4.217364 4.895665 15 H 3.266445 3.308362 2.529439 4.186464 4.122552 16 C 2.471592 3.858385 3.516401 2.217047 3.291720 17 H 2.753470 4.125321 4.187865 2.529024 3.310352 18 H 3.442170 4.895664 4.216111 2.560280 4.226728 19 O 2.950418 4.237636 4.331643 2.768795 3.453148 20 O 3.434433 3.452902 2.768442 4.331770 4.237817 21 C 3.209603 3.718429 3.877154 3.877457 3.718748 22 H 4.284269 4.710785 4.751816 4.752124 4.711114 23 H 2.790332 3.079256 3.914692 3.914997 3.079649 11 12 13 14 15 11 H 0.000000 12 H 2.467475 0.000000 13 C 3.410725 2.795711 0.000000 14 H 3.519785 2.575523 1.102717 0.000000 15 H 4.479666 3.790188 1.104473 1.764851 0.000000 16 C 2.794993 3.409863 1.546566 2.195641 2.189729 17 H 3.788999 4.479165 2.189797 2.915434 2.311737 18 H 2.573129 3.516751 2.195572 2.330747 2.916456 19 O 2.018916 3.124284 4.234721 4.696811 5.178147 20 O 3.124330 2.018931 3.790570 4.084795 4.635580 21 C 3.133188 3.133163 4.518821 5.004987 5.361408 22 H 3.731236 3.731230 5.516047 5.894157 6.395349 23 H 3.848046 3.848036 4.647077 5.327236 5.319926 16 17 18 19 20 16 C 0.000000 17 H 1.104426 0.000000 18 H 1.102762 1.764831 0.000000 19 O 3.790360 4.635808 4.083232 0.000000 20 O 4.234287 5.178699 4.694541 2.304073 0.000000 21 C 4.518628 5.362181 5.003245 1.439971 1.439949 22 H 5.515763 6.395921 5.892171 2.054176 2.054216 23 H 4.647140 5.321311 5.326061 2.085809 2.085779 21 22 23 21 C 0.000000 22 H 1.098165 0.000000 23 H 1.099022 1.863567 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 -0.600799 -0.671175 1.469551 2 6 0 -0.723954 -1.302387 0.098474 3 6 0 0.427714 -0.778989 -0.802818 4 6 0 0.427850 0.779683 -0.802185 5 6 0 -0.723996 1.302375 0.099396 6 6 0 -0.600952 0.670193 1.469986 7 1 0 -0.523005 -1.310409 2.334297 8 1 0 -0.706875 -2.408463 0.143726 9 1 0 -0.707031 2.408410 0.145466 10 1 0 -0.523294 1.308840 2.335190 11 1 0 0.405014 1.234492 -1.810169 12 1 0 0.404876 -1.232983 -1.811154 13 6 0 -2.040426 -0.773089 -0.536401 14 1 0 -2.157509 -1.165489 -1.560265 15 1 0 -2.901566 -1.155210 0.040039 16 6 0 -2.039988 0.773477 -0.536821 17 1 0 -2.901836 1.156526 0.037851 18 1 0 -2.155105 1.165257 -1.561194 19 8 0 1.722859 1.152084 -0.282912 20 8 0 1.722689 -1.151989 -0.283774 21 6 0 2.325622 -0.000242 0.335423 22 1 0 3.388584 -0.000167 0.059602 23 1 0 2.106930 -0.000642 1.412467 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269360 1.1689438 1.0615441 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 673.3936601597 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=164757679. 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) = -500.580887535 A.U. after 12 cycles NFock= 12 Conv=0.74D-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 -- -19.14337 -19.14337 -10.27060 -10.23983 -10.23965 Alpha occ. eigenvalues -- -10.19463 -10.19461 -10.18920 -10.18901 -10.18418 Alpha occ. eigenvalues -- -10.18335 -1.06222 -0.97497 -0.86205 -0.74932 Alpha occ. eigenvalues -- -0.74902 -0.74085 -0.63567 -0.60869 -0.59304 Alpha occ. eigenvalues -- -0.59199 -0.52571 -0.49654 -0.49608 -0.47689 Alpha occ. eigenvalues -- -0.46110 -0.43032 -0.42452 -0.41246 -0.39980 Alpha occ. eigenvalues -- -0.38818 -0.38002 -0.37524 -0.34913 -0.34170 Alpha occ. eigenvalues -- -0.31700 -0.30649 -0.30442 -0.26334 -0.25403 Alpha occ. eigenvalues -- -0.23231 Alpha virt. eigenvalues -- 0.01465 0.07641 0.09035 0.11844 0.12089 Alpha virt. eigenvalues -- 0.13806 0.13863 0.14088 0.15924 0.16033 Alpha virt. eigenvalues -- 0.16433 0.18110 0.18348 0.19329 0.20298 Alpha virt. eigenvalues -- 0.20975 0.22029 0.22513 0.23268 0.23914 Alpha virt. eigenvalues -- 0.25365 0.28705 0.30580 0.34318 0.40799 Alpha virt. eigenvalues -- 0.41238 0.48275 0.50693 0.52659 0.53344 Alpha virt. eigenvalues -- 0.53517 0.56052 0.56512 0.58066 0.59861 Alpha virt. eigenvalues -- 0.60460 0.61549 0.63634 0.64230 0.65560 Alpha virt. eigenvalues -- 0.68560 0.68664 0.70675 0.73103 0.74873 Alpha virt. eigenvalues -- 0.79250 0.80416 0.81913 0.82141 0.84075 Alpha virt. eigenvalues -- 0.84228 0.85030 0.85277 0.85970 0.86770 Alpha virt. eigenvalues -- 0.88539 0.89104 0.90077 0.91516 0.93342 Alpha virt. eigenvalues -- 0.94734 0.95284 0.97226 0.98335 1.01663 Alpha virt. eigenvalues -- 1.06265 1.10886 1.11574 1.14435 1.17300 Alpha virt. eigenvalues -- 1.19064 1.21366 1.26271 1.28298 1.30348 Alpha virt. eigenvalues -- 1.39416 1.39422 1.47804 1.48993 1.50921 Alpha virt. eigenvalues -- 1.58531 1.62197 1.64344 1.68472 1.70451 Alpha virt. eigenvalues -- 1.70814 1.71069 1.74898 1.75295 1.76025 Alpha virt. eigenvalues -- 1.80417 1.82719 1.83030 1.86335 1.86747 Alpha virt. eigenvalues -- 1.92174 1.95436 1.96246 1.96577 1.98464 Alpha virt. eigenvalues -- 2.02642 2.03326 2.05958 2.06118 2.10108 Alpha virt. eigenvalues -- 2.10348 2.13525 2.20950 2.21995 2.22743 Alpha virt. eigenvalues -- 2.24042 2.27069 2.29009 2.30057 2.36055 Alpha virt. eigenvalues -- 2.39372 2.40473 2.43586 2.43881 2.46792 Alpha virt. eigenvalues -- 2.47785 2.54222 2.59413 2.61429 2.65742 Alpha virt. eigenvalues -- 2.66301 2.69373 2.69574 2.70085 2.74811 Alpha virt. eigenvalues -- 2.77574 2.84215 2.86883 2.89207 2.92712 Alpha virt. eigenvalues -- 2.97417 3.13476 4.00059 4.17355 4.18046 Alpha virt. eigenvalues -- 4.26864 4.30016 4.42951 4.43195 4.56433 Alpha virt. eigenvalues -- 4.56629 4.71903 4.98232 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.947666 0.358572 -0.026549 -0.027343 -0.042488 0.660060 2 C 0.358572 5.078309 0.340589 -0.047064 0.006079 -0.042542 3 C -0.026549 0.340589 4.900722 0.324435 -0.047095 -0.027348 4 C -0.027343 -0.047064 0.324435 4.900688 0.340602 -0.026560 5 C -0.042488 0.006079 -0.047095 0.340602 5.078294 0.358616 6 C 0.660060 -0.042542 -0.027348 -0.026560 0.358616 4.947556 7 H 0.369104 -0.044145 0.002319 0.000099 0.005172 -0.046761 8 H -0.036212 0.369027 -0.035649 0.005010 0.000119 0.005950 9 H 0.005949 0.000119 0.005011 -0.035642 0.369026 -0.036212 10 H -0.046769 0.005174 0.000099 0.002319 -0.044147 0.369105 11 H 0.000678 0.002812 -0.032258 0.365950 -0.057032 0.005470 12 H 0.005470 -0.057025 0.365954 -0.032257 0.002813 0.000678 13 C -0.031789 0.324304 -0.036211 -0.015257 -0.043313 -0.031480 14 H 0.005335 -0.035433 -0.004641 0.001403 0.001173 0.000991 15 H -0.004835 -0.025638 0.003857 0.000212 0.001575 0.002189 16 C -0.031502 -0.043291 -0.015263 -0.036239 0.324306 -0.031770 17 H 0.002181 0.001593 0.000212 0.003854 -0.025595 -0.004823 18 H 0.000989 0.001152 0.001411 -0.004658 -0.035489 0.005331 19 O -0.001081 0.000025 -0.036117 0.239148 -0.050801 0.005844 20 O 0.005846 -0.050810 0.239141 -0.036117 0.000028 -0.001083 21 C -0.000445 -0.000440 -0.054741 -0.054744 -0.000438 -0.000446 22 H 0.000435 -0.000392 0.003501 0.003501 -0.000393 0.000435 23 H 0.001989 0.002878 0.000772 0.000771 0.002878 0.001990 7 8 9 10 11 12 1 C 0.369104 -0.036212 0.005949 -0.046769 0.000678 0.005470 2 C -0.044145 0.369027 0.000119 0.005174 0.002812 -0.057025 3 C 0.002319 -0.035649 0.005011 0.000099 -0.032258 0.365954 4 C 0.000099 0.005010 -0.035642 0.002319 0.365950 -0.032257 5 C 0.005172 0.000119 0.369026 -0.044147 -0.057032 0.002813 6 C -0.046761 0.005950 -0.036212 0.369105 0.005470 0.000678 7 H 0.589119 -0.005897 -0.000128 -0.006059 0.000017 -0.000168 8 H -0.005897 0.604993 0.000002 -0.000128 -0.000145 -0.003873 9 H -0.000128 0.000002 0.604999 -0.005898 -0.003872 -0.000145 10 H -0.006059 -0.000128 -0.005898 0.589138 -0.000168 0.000017 11 H 0.000017 -0.000145 -0.003872 -0.000168 0.615765 -0.004911 12 H -0.000168 -0.003873 -0.000145 0.000017 -0.004911 0.615757 13 C 0.003127 -0.035476 0.005142 -0.000074 0.000282 0.000334 14 H -0.000189 -0.001917 -0.000145 0.000019 -0.000350 0.005089 15 H 0.000598 -0.002441 -0.000131 -0.000019 0.000020 -0.000217 16 C -0.000073 0.005143 -0.035481 0.003129 0.000316 0.000280 17 H -0.000019 -0.000131 -0.002453 0.000594 -0.000217 0.000020 18 H 0.000019 -0.000145 -0.001904 -0.000189 0.005115 -0.000352 19 O -0.000030 -0.000059 0.000564 0.000197 -0.042975 0.002222 20 O 0.000197 0.000563 -0.000059 -0.000030 0.002222 -0.042974 21 C -0.000157 -0.000358 -0.000357 -0.000156 0.006335 0.006335 22 H -0.000003 -0.000002 -0.000002 -0.000003 0.000139 0.000139 23 H 0.000418 0.000106 0.000105 0.000418 -0.000474 -0.000474 13 14 15 16 17 18 1 C -0.031789 0.005335 -0.004835 -0.031502 0.002181 0.000989 2 C 0.324304 -0.035433 -0.025638 -0.043291 0.001593 0.001152 3 C -0.036211 -0.004641 0.003857 -0.015263 0.000212 0.001411 4 C -0.015257 0.001403 0.000212 -0.036239 0.003854 -0.004658 5 C -0.043313 0.001173 0.001575 0.324306 -0.025595 -0.035489 6 C -0.031480 0.000991 0.002189 -0.031770 -0.004823 0.005331 7 H 0.003127 -0.000189 0.000598 -0.000073 -0.000019 0.000019 8 H -0.035476 -0.001917 -0.002441 0.005143 -0.000131 -0.000145 9 H 0.005142 -0.000145 -0.000131 -0.035481 -0.002453 -0.001904 10 H -0.000074 0.000019 -0.000019 0.003129 0.000594 -0.000189 11 H 0.000282 -0.000350 0.000020 0.000316 -0.000217 0.005115 12 H 0.000334 0.005089 -0.000217 0.000280 0.000020 -0.000352 13 C 5.119573 0.360627 0.365775 0.350661 -0.031495 -0.033270 14 H 0.360627 0.608044 -0.037338 -0.033263 0.004487 -0.008948 15 H 0.365775 -0.037338 0.590357 -0.031507 -0.010913 0.004495 16 C 0.350661 -0.033263 -0.031507 5.119607 0.365777 0.360651 17 H -0.031495 0.004487 -0.010913 0.365777 0.590306 -0.037344 18 H -0.033270 -0.008948 0.004495 0.360651 -0.037344 0.608089 19 O 0.000217 0.000001 0.000001 0.002983 -0.000063 0.000057 20 O 0.002985 0.000057 -0.000063 0.000216 0.000001 0.000001 21 C -0.000067 -0.000004 0.000002 -0.000067 0.000002 -0.000004 22 H 0.000013 0.000000 0.000000 0.000013 0.000000 0.000000 23 H -0.000110 -0.000003 0.000002 -0.000109 0.000002 -0.000003 19 20 21 22 23 1 C -0.001081 0.005846 -0.000445 0.000435 0.001989 2 C 0.000025 -0.050810 -0.000440 -0.000392 0.002878 3 C -0.036117 0.239141 -0.054741 0.003501 0.000772 4 C 0.239148 -0.036117 -0.054744 0.003501 0.000771 5 C -0.050801 0.000028 -0.000438 -0.000393 0.002878 6 C 0.005844 -0.001083 -0.000446 0.000435 0.001990 7 H -0.000030 0.000197 -0.000157 -0.000003 0.000418 8 H -0.000059 0.000563 -0.000358 -0.000002 0.000106 9 H 0.000564 -0.000059 -0.000357 -0.000002 0.000105 10 H 0.000197 -0.000030 -0.000156 -0.000003 0.000418 11 H -0.042975 0.002222 0.006335 0.000139 -0.000474 12 H 0.002222 -0.042974 0.006335 0.000139 -0.000474 13 C 0.000217 0.002985 -0.000067 0.000013 -0.000110 14 H 0.000001 0.000057 -0.000004 0.000000 -0.000003 15 H 0.000001 -0.000063 0.000002 0.000000 0.000002 16 C 0.002983 0.000216 -0.000067 0.000013 -0.000109 17 H -0.000063 0.000001 0.000002 0.000000 0.000002 18 H 0.000057 0.000001 -0.000004 0.000000 -0.000003 19 O 8.276371 -0.048568 0.254597 -0.033376 -0.049095 20 O -0.048568 8.276363 0.254603 -0.033374 -0.049102 21 C 0.254597 0.254603 4.664970 0.363691 0.353327 22 H -0.033376 -0.033374 0.363691 0.608196 -0.058041 23 H -0.049095 -0.049102 0.353327 -0.058041 0.656792 Mulliken charges: 1 1 C -0.115261 2 C -0.143855 3 C 0.127849 4 C 0.127889 5 C -0.143890 6 C -0.115190 7 H 0.133439 8 H 0.131521 9 H 0.131513 10 H 0.133434 11 H 0.137281 12 H 0.137291 13 C -0.274496 14 H 0.135008 15 H 0.144019 16 C -0.274518 17 H 0.144026 18 H 0.134996 19 O -0.520061 20 O -0.520042 21 C 0.208560 22 H 0.145523 23 H 0.134964 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018179 2 C -0.012334 3 C 0.265140 4 C 0.265170 5 C -0.012376 6 C 0.018244 13 C 0.004531 16 C 0.004503 19 O -0.520061 20 O -0.520042 21 C 0.489047 Electronic spatial extent (au): = 1341.5889 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7074 Y= -0.0001 Z= 0.1977 Tot= 1.7188 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1523 YY= -66.7133 ZZ= -61.9963 XY= -0.0016 XZ= 2.0728 YZ= -0.0019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1983 YY= -1.7593 ZZ= 2.9576 XY= -0.0016 XZ= 2.0728 YZ= -0.0019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.7910 YYY= -0.0012 ZZZ= -1.9851 XYY= -6.9869 XXY= -0.0011 XXZ= 3.6060 XZZ= 5.4058 YZZ= -0.0003 YYZ= 1.8681 XYZ= -0.0063 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.8157 YYYY= -449.8644 ZZZZ= -349.8871 XXXY= -0.0199 XXXZ= 5.3632 YYYX= -0.0006 YYYZ= -0.0016 ZZZX= -2.1503 ZZZY= 0.0069 XXYY= -251.4248 XXZZ= -221.3358 YYZZ= -127.8362 XXYZ= -0.0018 YYXZ= -1.2577 ZZXY= 0.0052 N-N= 6.733936601597D+02 E-N=-2.512005913400D+03 KE= 4.958019358014D+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 -0.000470074 0.003013307 0.006815047 2 6 0.001120737 -0.001534405 0.004314621 3 6 -0.013476523 -0.006334982 -0.003718385 4 6 -0.013455265 0.006332106 -0.003725209 5 6 0.001093199 0.001541385 0.004364297 6 6 -0.000459392 -0.003004699 0.006784543 7 1 -0.000523399 0.000146416 -0.007346074 8 1 -0.000206271 0.008752270 0.001306536 9 1 -0.000210791 -0.008745484 0.001316097 10 1 -0.000524178 -0.000153838 -0.007340561 11 1 0.006648877 -0.005522196 -0.005102630 12 1 0.006650634 0.005516243 -0.005099854 13 6 0.008740754 -0.008348952 0.000680664 14 1 -0.001666846 0.000834661 -0.002887850 15 1 -0.005088100 0.001270989 0.003103375 16 6 0.008717441 0.008341952 0.000723756 17 1 -0.005074757 -0.001276447 0.003068633 18 1 -0.001655839 -0.000830704 -0.002918537 19 8 -0.002059000 -0.012036590 -0.005422851 20 8 -0.002064389 0.012026109 -0.005415349 21 6 0.020170738 0.000018290 0.023221485 22 1 0.001500910 -0.000007618 -0.008213225 23 1 -0.007708466 0.000002187 0.001491470 ------------------------------------------------------------------- Cartesian Forces: Max 0.023221485 RMS 0.006502485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014017194 RMS 0.002962599 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 0.00621 0.01207 0.01319 0.01623 Eigenvalues --- 0.01902 0.01918 0.02697 0.03167 0.03626 Eigenvalues --- 0.03986 0.04480 0.04520 0.04908 0.04913 Eigenvalues --- 0.04916 0.05037 0.05515 0.06869 0.07308 Eigenvalues --- 0.07634 0.07752 0.07843 0.07857 0.08367 Eigenvalues --- 0.08525 0.08781 0.09458 0.10154 0.10226 Eigenvalues --- 0.11379 0.11857 0.12318 0.16000 0.16000 Eigenvalues --- 0.16726 0.18435 0.20527 0.23537 0.24175 Eigenvalues --- 0.25532 0.25752 0.27097 0.27428 0.28072 Eigenvalues --- 0.30084 0.32905 0.32906 0.33019 0.33021 Eigenvalues --- 0.33192 0.33197 0.33379 0.33383 0.33790 Eigenvalues --- 0.33886 0.35833 0.36039 0.36215 0.36216 Eigenvalues --- 0.39000 0.39088 0.50957 RFO step: Lambda=-7.60517154D-03 EMin= 3.63890747D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03183846 RMS(Int)= 0.00079428 Iteration 2 RMS(Cart)= 0.00076408 RMS(Int)= 0.00031453 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00031453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86183 -0.00010 0.00000 -0.00168 -0.00181 2.86001 R2 2.53482 -0.00474 0.00000 -0.01004 -0.01038 2.52444 R3 2.03745 0.00584 0.00000 0.01580 0.01580 2.05325 R4 2.93523 -0.00284 0.00000 -0.01023 -0.01012 2.92512 R5 2.09218 -0.00879 0.00000 -0.02612 -0.02612 2.06606 R6 2.93749 0.00091 0.00000 0.00466 0.00466 2.94215 R7 2.94546 -0.00408 0.00000 -0.01628 -0.01611 2.92935 R8 2.09015 -0.00678 0.00000 -0.02006 -0.02006 2.07010 R9 2.72900 -0.00610 0.00000 -0.01553 -0.01558 2.71342 R10 2.93535 -0.00286 0.00000 -0.01029 -0.01017 2.92518 R11 2.09018 -0.00678 0.00000 -0.02008 -0.02008 2.07010 R12 2.72892 -0.00610 0.00000 -0.01552 -0.01557 2.71335 R13 2.86174 -0.00008 0.00000 -0.00165 -0.00178 2.85996 R14 2.09216 -0.00879 0.00000 -0.02610 -0.02610 2.06606 R15 2.93750 0.00091 0.00000 0.00467 0.00467 2.94217 R16 2.03747 0.00584 0.00000 0.01579 0.01579 2.05326 R17 2.08383 -0.00316 0.00000 -0.00924 -0.00924 2.07459 R18 2.08715 -0.00603 0.00000 -0.01775 -0.01775 2.06940 R19 2.92259 0.00291 0.00000 0.01421 0.01420 2.93678 R20 2.08706 -0.00600 0.00000 -0.01767 -0.01767 2.06939 R21 2.08392 -0.00318 0.00000 -0.00931 -0.00931 2.07461 R22 2.72115 -0.01402 0.00000 -0.03414 -0.03399 2.68716 R23 2.72111 -0.01401 0.00000 -0.03412 -0.03398 2.68713 R24 2.07523 -0.00352 0.00000 -0.01015 -0.01015 2.06508 R25 2.07685 -0.00300 0.00000 -0.00867 -0.00867 2.06818 A1 2.00103 -0.00009 0.00000 -0.00590 -0.00587 1.99516 A2 2.07703 0.00461 0.00000 0.03020 0.03019 2.10722 A3 2.20512 -0.00452 0.00000 -0.02430 -0.02432 2.18080 A4 1.90138 -0.00120 0.00000 0.00088 0.00094 1.90232 A5 1.95859 0.00058 0.00000 0.00291 0.00282 1.96140 A6 1.87205 0.00145 0.00000 0.01388 0.01389 1.88594 A7 1.92722 -0.00052 0.00000 -0.01252 -0.01259 1.91463 A8 1.85064 0.00146 0.00000 0.00680 0.00669 1.85733 A9 1.94974 -0.00170 0.00000 -0.01088 -0.01086 1.93888 A10 1.91431 0.00012 0.00000 -0.00347 -0.00358 1.91072 A11 1.95559 -0.00291 0.00000 -0.03966 -0.04110 1.91449 A12 1.94904 0.00291 0.00000 0.03656 0.03646 1.98550 A13 1.99416 -0.00024 0.00000 -0.02968 -0.03099 1.96317 A14 1.83181 -0.00145 0.00000 0.00247 0.00223 1.83404 A15 1.81333 0.00194 0.00000 0.04141 0.04219 1.85552 A16 1.91418 0.00013 0.00000 -0.00343 -0.00354 1.91064 A17 1.99415 -0.00024 0.00000 -0.02967 -0.03098 1.96317 A18 1.83186 -0.00145 0.00000 0.00245 0.00220 1.83406 A19 1.95549 -0.00292 0.00000 -0.03966 -0.04110 1.91438 A20 1.94927 0.00291 0.00000 0.03651 0.03640 1.98567 A21 1.81334 0.00195 0.00000 0.04141 0.04220 1.85554 A22 1.90137 -0.00120 0.00000 0.00088 0.00094 1.90232 A23 1.92726 -0.00052 0.00000 -0.01252 -0.01259 1.91467 A24 1.85014 0.00147 0.00000 0.00692 0.00681 1.85696 A25 1.95858 0.00058 0.00000 0.00289 0.00280 1.96138 A26 1.87253 0.00145 0.00000 0.01375 0.01376 1.88629 A27 1.94971 -0.00169 0.00000 -0.01086 -0.01084 1.93888 A28 2.00113 -0.00010 0.00000 -0.00596 -0.00592 1.99520 A29 2.20506 -0.00452 0.00000 -0.02427 -0.02428 2.18078 A30 2.07699 0.00461 0.00000 0.03022 0.03020 2.10720 A31 1.92620 -0.00036 0.00000 -0.01052 -0.01057 1.91563 A32 1.90641 0.00021 0.00000 0.00162 0.00167 1.90808 A33 1.91811 -0.00160 0.00000 -0.01083 -0.01084 1.90728 A34 1.85323 -0.00006 0.00000 0.00517 0.00513 1.85836 A35 1.93438 0.00068 0.00000 0.00215 0.00203 1.93641 A36 1.92446 0.00121 0.00000 0.01308 0.01302 1.93749 A37 1.91811 -0.00160 0.00000 -0.01078 -0.01079 1.90732 A38 1.90675 0.00021 0.00000 0.00163 0.00168 1.90843 A39 1.92590 -0.00037 0.00000 -0.01059 -0.01063 1.91527 A40 1.92460 0.00121 0.00000 0.01303 0.01298 1.93758 A41 1.93424 0.00068 0.00000 0.00220 0.00208 1.93632 A42 1.85320 -0.00005 0.00000 0.00517 0.00513 1.85833 A43 1.90014 -0.00076 0.00000 -0.01073 -0.01049 1.88965 A44 1.90015 -0.00076 0.00000 -0.01075 -0.01052 1.88964 A45 1.85475 0.00461 0.00000 0.02651 0.02619 1.88093 A46 1.87263 0.00102 0.00000 0.01711 0.01644 1.88907 A47 1.91539 0.00086 0.00000 0.00900 0.00872 1.92411 A48 1.87271 0.00101 0.00000 0.01705 0.01638 1.88909 A49 1.91538 0.00086 0.00000 0.00902 0.00874 1.92412 A50 2.02501 -0.00734 0.00000 -0.07053 -0.07051 1.95449 D1 0.98945 0.00083 0.00000 0.00806 0.00809 0.99754 D2 3.12910 -0.00028 0.00000 -0.00528 -0.00536 3.12375 D3 -1.00645 -0.00104 0.00000 -0.00750 -0.00755 -1.01400 D4 -2.15217 0.00089 0.00000 0.00590 0.00593 -2.14624 D5 -0.01252 -0.00022 0.00000 -0.00744 -0.00752 -0.02004 D6 2.13511 -0.00098 0.00000 -0.00966 -0.00971 2.12540 D7 -0.00018 0.00000 0.00000 0.00001 0.00001 -0.00017 D8 3.14157 0.00006 0.00000 -0.00232 -0.00224 3.13932 D9 3.14145 -0.00007 0.00000 0.00236 0.00227 -3.13946 D10 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 D11 -0.93828 -0.00086 0.00000 -0.00926 -0.00922 -0.94749 D12 3.11096 0.00160 0.00000 0.06339 0.06274 -3.10949 D13 1.08485 -0.00085 0.00000 0.01324 0.01337 1.09822 D14 -3.09669 -0.00044 0.00000 -0.00523 -0.00512 -3.10181 D15 0.95254 0.00202 0.00000 0.06741 0.06684 1.01938 D16 -1.07357 -0.00043 0.00000 0.01726 0.01747 -1.05610 D17 1.07151 0.00100 0.00000 0.01077 0.01092 1.08243 D18 -1.16244 0.00346 0.00000 0.08342 0.08287 -1.07957 D19 3.09463 0.00101 0.00000 0.03327 0.03351 3.12814 D20 3.09508 -0.00030 0.00000 -0.00672 -0.00655 3.08853 D21 -1.15691 -0.00045 0.00000 -0.00555 -0.00542 -1.16233 D22 0.95648 0.00017 0.00000 0.00485 0.00490 0.96138 D23 1.06539 -0.00032 0.00000 -0.01764 -0.01773 1.04766 D24 3.09659 -0.00048 0.00000 -0.01646 -0.01661 3.07998 D25 -1.07321 0.00014 0.00000 -0.00607 -0.00629 -1.07949 D26 -1.03502 0.00034 0.00000 -0.00053 -0.00053 -1.03555 D27 0.99617 0.00019 0.00000 0.00065 0.00060 0.99677 D28 3.10956 0.00081 0.00000 0.01104 0.01091 3.12048 D29 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D30 -2.21228 0.00401 0.00000 0.07951 0.07916 -2.13312 D31 2.09616 0.00267 0.00000 0.04273 0.04260 2.13876 D32 2.21217 -0.00401 0.00000 -0.07957 -0.07922 2.13295 D33 0.00008 0.00000 0.00000 -0.00006 -0.00006 0.00001 D34 -1.97467 -0.00134 0.00000 -0.03684 -0.03662 -2.01129 D35 -2.09631 -0.00267 0.00000 -0.04279 -0.04266 -2.13896 D36 1.97478 0.00134 0.00000 0.03672 0.03650 2.01128 D37 0.00004 0.00000 0.00000 -0.00006 -0.00006 -0.00002 D38 -1.81314 -0.00154 0.00000 -0.03102 -0.03113 -1.84427 D39 0.25975 -0.00074 0.00000 -0.01458 -0.01431 0.24544 D40 2.35894 -0.00077 0.00000 -0.02811 -0.02887 2.33007 D41 0.93851 0.00086 0.00000 0.00928 0.00923 0.94774 D42 3.09693 0.00044 0.00000 0.00523 0.00512 3.10205 D43 -1.07158 -0.00100 0.00000 -0.01066 -0.01081 -1.08238 D44 -3.11093 -0.00160 0.00000 -0.06330 -0.06265 3.10960 D45 -0.95251 -0.00202 0.00000 -0.06734 -0.06677 -1.01928 D46 1.16217 -0.00346 0.00000 -0.08323 -0.08269 1.07948 D47 -1.08472 0.00085 0.00000 -0.01319 -0.01332 -1.09804 D48 1.07370 0.00043 0.00000 -0.01723 -0.01744 1.05626 D49 -3.09481 -0.00101 0.00000 -0.03312 -0.03336 -3.12817 D50 -0.25982 0.00074 0.00000 0.01467 0.01441 -0.24541 D51 1.81306 0.00154 0.00000 0.03113 0.03124 1.84430 D52 -2.35901 0.00077 0.00000 0.02820 0.02896 -2.33005 D53 -0.98928 -0.00083 0.00000 -0.00808 -0.00811 -0.99739 D54 2.15217 -0.00089 0.00000 -0.00593 -0.00596 2.14621 D55 -3.12897 0.00028 0.00000 0.00527 0.00534 -3.12363 D56 0.01248 0.00022 0.00000 0.00742 0.00749 0.01997 D57 1.00629 0.00104 0.00000 0.00756 0.00760 1.01390 D58 -2.13544 0.00098 0.00000 0.00970 0.00975 -2.12569 D59 1.07500 -0.00015 0.00000 0.00563 0.00585 1.08085 D60 -3.09440 0.00047 0.00000 0.01599 0.01614 -3.07826 D61 -1.06322 0.00032 0.00000 0.01714 0.01723 -1.04598 D62 -0.95466 -0.00018 0.00000 -0.00528 -0.00533 -0.95999 D63 1.15912 0.00045 0.00000 0.00509 0.00496 1.16408 D64 -3.09288 0.00029 0.00000 0.00623 0.00605 -3.08683 D65 -3.10805 -0.00081 0.00000 -0.01138 -0.01125 -3.11930 D66 -0.99427 -0.00019 0.00000 -0.00101 -0.00096 -0.99523 D67 1.03692 -0.00035 0.00000 0.00014 0.00013 1.03705 D68 -0.00124 0.00001 0.00000 0.00030 0.00030 -0.00094 D69 -2.10426 0.00000 0.00000 -0.00312 -0.00306 -2.10732 D70 2.13204 -0.00109 0.00000 -0.01889 -0.01888 2.11316 D71 -2.13499 0.00110 0.00000 0.01948 0.01947 -2.11552 D72 2.04517 0.00110 0.00000 0.01607 0.01612 2.06129 D73 -0.00171 0.00000 0.00000 0.00029 0.00029 -0.00142 D74 2.10128 0.00001 0.00000 0.00370 0.00364 2.10491 D75 -0.00175 0.00000 0.00000 0.00028 0.00028 -0.00146 D76 -2.04863 -0.00109 0.00000 -0.01549 -0.01554 -2.06417 D77 0.42649 0.00031 0.00000 -0.01729 -0.01713 0.40936 D78 2.42553 0.00414 0.00000 0.02276 0.02317 2.44870 D79 -1.64339 -0.00378 0.00000 -0.04780 -0.04796 -1.69135 D80 -0.42646 -0.00031 0.00000 0.01725 0.01709 -0.40937 D81 -2.42545 -0.00414 0.00000 -0.02284 -0.02325 -2.44870 D82 1.64343 0.00378 0.00000 0.04775 0.04791 1.69134 Item Value Threshold Converged? Maximum Force 0.014017 0.000450 NO RMS Force 0.002963 0.000300 NO Maximum Displacement 0.176730 0.001800 NO RMS Displacement 0.031880 0.001200 NO Predicted change in Energy=-4.141902D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622024 -0.668362 -1.485155 2 6 0 0.729462 -1.291110 -0.109951 3 6 0 -0.435132 -0.774768 0.769323 4 6 0 -0.435261 0.775379 0.768728 5 6 0 0.729472 1.291123 -0.110769 6 6 0 0.622150 0.667515 -1.485561 7 1 0 0.554593 -1.291073 -2.372985 8 1 0 0.708503 -2.383659 -0.144936 9 1 0 0.708595 2.383650 -0.146484 10 1 0 0.554811 1.289680 -2.373783 11 1 0 -0.349872 1.194651 1.777157 12 1 0 -0.349686 -1.193255 1.778071 13 6 0 2.041725 -0.776856 0.551488 14 1 0 2.120683 -1.169500 1.573652 15 1 0 2.903057 -1.169176 0.000677 16 6 0 2.041349 0.777222 0.551733 17 1 0 2.903264 1.170224 0.002328 18 1 0 2.118668 1.169486 1.574177 19 8 0 -1.734732 1.148741 0.285379 20 8 0 -1.734588 -1.148699 0.286271 21 6 0 -2.343198 -0.000249 -0.290491 22 1 0 -3.401234 -0.000200 -0.017067 23 1 0 -2.200452 -0.000658 -1.375577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513455 0.000000 3 C 2.492303 1.547906 0.000000 4 C 2.877887 2.529632 1.550147 0.000000 5 C 2.395843 2.582233 2.529579 1.547937 0.000000 6 C 1.335877 2.395836 2.877938 2.492302 1.513425 7 H 1.086535 2.269781 3.334701 3.888496 3.437433 8 H 2.178511 1.093310 2.175385 3.481738 3.675001 9 H 3.333814 3.675001 3.481727 2.175444 1.093310 10 H 2.151303 3.437429 3.888579 3.334685 2.269745 11 H 3.880474 3.302294 2.213958 1.095449 2.176822 12 H 3.445052 2.176871 1.095447 2.213960 3.302186 13 C 2.485002 1.556917 2.486418 2.931227 2.537150 14 H 3.442880 2.187419 2.708311 3.311089 3.290503 15 H 2.767963 2.179821 3.448170 3.938980 3.284808 16 C 2.872823 2.537099 2.930696 2.486100 1.556928 17 H 3.285888 3.285755 3.939056 3.448046 2.180087 18 H 3.870031 3.289485 3.309049 2.706773 2.187168 19 O 3.462796 3.490188 2.371297 1.435845 2.499901 20 O 2.987022 2.499764 1.435880 2.371306 3.490267 21 C 3.265906 3.337688 2.315988 2.315980 3.337850 22 H 4.334551 4.328710 3.164827 3.164805 4.328859 23 H 2.902449 3.442597 2.883782 2.883777 3.442802 6 7 8 9 10 6 C 0.000000 7 H 2.151315 0.000000 8 H 3.333826 2.486290 0.000000 9 H 2.178467 4.299374 4.767310 0.000000 10 H 1.086537 2.580753 4.299396 2.486218 0.000000 11 H 3.445000 4.921439 4.197488 2.496891 4.249445 12 H 3.880493 4.249536 2.496955 4.197395 4.921481 13 C 2.872450 3.320922 2.200978 3.500457 3.877976 14 H 3.870272 4.247748 2.534163 4.192581 4.907318 15 H 3.284033 3.341319 2.512417 4.178504 4.147082 16 C 2.485302 3.878436 3.500428 2.200989 3.321303 17 H 2.769478 4.149259 4.179563 2.512194 3.342963 18 H 3.442896 4.907216 4.191510 2.534398 4.248115 19 O 2.987089 4.273243 4.316529 2.771526 3.511839 20 O 3.462981 3.511733 2.771238 4.316702 4.273515 21 C 3.266097 3.794760 3.874882 3.875198 3.795060 22 H 4.334736 4.781764 4.752596 4.752913 4.782069 23 H 2.902694 3.201604 3.956664 3.957038 3.202009 11 12 13 14 15 11 H 0.000000 12 H 2.387906 0.000000 13 C 3.332993 2.719695 0.000000 14 H 3.425531 2.478926 1.097827 0.000000 15 H 4.396033 3.706757 1.095080 1.756804 0.000000 16 C 2.719163 3.332228 1.554079 2.200078 2.198788 17 H 3.705875 4.395564 2.198852 2.925030 2.339401 18 H 2.476999 3.422995 2.200014 2.338987 2.925835 19 O 2.036012 3.103454 4.247395 4.679542 5.192580 20 O 3.103460 2.036027 3.803833 4.064591 4.646475 21 C 3.110675 3.110675 4.532063 4.976787 5.382783 22 H 3.736003 3.736020 5.527409 5.864232 6.411778 23 H 3.846185 3.846182 4.723571 5.360629 5.413437 16 17 18 19 20 16 C 0.000000 17 H 1.095077 0.000000 18 H 1.097834 1.756787 0.000000 19 O 3.803651 4.646675 4.063265 0.000000 20 O 4.247040 5.193043 4.677634 2.297440 0.000000 21 C 4.531893 5.383411 4.975290 1.421983 1.421969 22 H 5.527172 6.412251 5.862554 2.046647 2.046649 23 H 4.723610 5.414563 5.359578 2.072869 2.072864 21 22 23 21 C 0.000000 22 H 1.092795 0.000000 23 H 1.094435 1.813126 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 -0.631174 -0.668205 1.479217 2 6 0 -0.730639 -1.291109 0.103483 3 6 0 0.439018 -0.774846 -0.769092 4 6 0 0.439120 0.775302 -0.768669 5 6 0 -0.730694 1.291125 0.104012 6 6 0 -0.631323 0.667672 1.479472 7 1 0 -0.568873 -1.290816 2.367492 8 1 0 -0.709865 -2.383653 0.138711 9 1 0 -0.710042 2.383656 0.139726 10 1 0 -0.569136 1.289937 2.368000 11 1 0 0.359563 1.194459 -1.777623 12 1 0 0.359420 -1.193447 -1.778271 13 6 0 -2.039058 -0.776950 -0.565599 14 1 0 -2.112092 -1.169709 -1.588159 15 1 0 -2.903558 -1.169223 -0.019739 16 6 0 -2.038706 0.777128 -0.566015 17 1 0 -2.903793 1.170178 -0.021653 18 1 0 -2.110110 1.169277 -1.588934 19 8 0 1.735765 1.148739 -0.277848 20 8 0 1.735662 -1.148701 -0.278484 21 6 0 2.340904 -0.000177 0.301664 22 1 0 3.400505 -0.000140 0.034370 23 1 0 2.191879 -0.000467 1.385905 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0391127 1.1591003 1.0567636 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 674.1566139832 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: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex2\endo_B3LYP_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000060 0.003050 -0.000006 Ang= 0.35 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=164757679. 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) = -500.585293161 A.U. after 11 cycles NFock= 11 Conv=0.35D-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 -0.000043924 -0.003889549 0.001288133 2 6 0.000126258 -0.000412952 -0.000895518 3 6 -0.005352929 -0.002339504 -0.001609488 4 6 -0.005340394 0.002333252 -0.001612128 5 6 0.000119135 0.000414226 -0.000877666 6 6 -0.000040493 0.003887767 0.001272633 7 1 -0.000089780 0.001080660 -0.000859481 8 1 0.000086561 -0.000379906 0.000024690 9 1 0.000085498 0.000379792 0.000030029 10 1 -0.000090536 -0.001081567 -0.000857735 11 1 0.001183235 -0.000413105 0.000780963 12 1 0.001187856 0.000412684 0.000779716 13 6 0.000740868 -0.001042299 0.000616626 14 1 -0.000564294 0.000228134 -0.000031433 15 1 -0.000687402 0.000212430 -0.000179655 16 6 0.000739092 0.001045034 0.000627214 17 1 -0.000694035 -0.000214196 -0.000194486 18 1 -0.000547996 -0.000226197 -0.000035075 19 8 0.003079507 -0.005469110 -0.001074009 20 8 0.003083453 0.005469135 -0.001066099 21 6 0.007238392 0.000007650 0.008429226 22 1 -0.002180476 -0.000001678 -0.002026111 23 1 -0.002037598 -0.000000698 -0.002530344 ------------------------------------------------------------------- Cartesian Forces: Max 0.008429226 RMS 0.002242877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005049522 RMS 0.000915381 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 9.3558D-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 0.01177 0.01313 0.01619 Eigenvalues --- 0.01863 0.01959 0.02899 0.03153 0.03704 Eigenvalues --- 0.04214 0.04485 0.04571 0.04869 0.04893 Eigenvalues --- 0.04934 0.05012 0.05471 0.06583 0.07022 Eigenvalues --- 0.07456 0.07570 0.07730 0.07739 0.08343 Eigenvalues --- 0.08369 0.08824 0.09281 0.09749 0.10087 Eigenvalues --- 0.11664 0.12082 0.12382 0.15457 0.16000 Eigenvalues --- 0.16860 0.18496 0.20633 0.23437 0.24216 Eigenvalues --- 0.25528 0.25744 0.27029 0.27416 0.28049 Eigenvalues --- 0.30101 0.31997 0.32906 0.32979 0.33020 Eigenvalues --- 0.33185 0.33195 0.33359 0.33381 0.33847 Eigenvalues --- 0.34376 0.34768 0.35894 0.36215 0.36248 Eigenvalues --- 0.38948 0.39033 0.51773 RFO step: Lambda=-5.06614751D-04 EMin= 3.65835698D-03 Quartic linear search produced a step of 0.17039. Iteration 1 RMS(Cart)= 0.00720854 RMS(Int)= 0.00008175 Iteration 2 RMS(Cart)= 0.00005036 RMS(Int)= 0.00006313 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86001 -0.00048 -0.00031 -0.00169 -0.00203 2.85799 R2 2.52444 0.00257 -0.00177 0.00622 0.00439 2.52883 R3 2.05325 0.00009 0.00269 -0.00139 0.00131 2.05456 R4 2.92512 -0.00014 -0.00172 0.00077 -0.00093 2.92419 R5 2.06606 0.00038 -0.00445 0.00411 -0.00034 2.06572 R6 2.94215 -0.00008 0.00079 -0.00104 -0.00024 2.94190 R7 2.92935 0.00011 -0.00274 0.00524 0.00250 2.93185 R8 2.07010 0.00065 -0.00342 0.00444 0.00102 2.07112 R9 2.71342 -0.00505 -0.00265 -0.01310 -0.01577 2.69765 R10 2.92518 -0.00015 -0.00173 0.00078 -0.00093 2.92424 R11 2.07010 0.00065 -0.00342 0.00444 0.00102 2.07112 R12 2.71335 -0.00504 -0.00265 -0.01307 -0.01574 2.69761 R13 2.85996 -0.00047 -0.00030 -0.00168 -0.00201 2.85795 R14 2.06606 0.00038 -0.00445 0.00411 -0.00034 2.06572 R15 2.94217 -0.00008 0.00080 -0.00104 -0.00025 2.94192 R16 2.05326 0.00009 0.00269 -0.00139 0.00130 2.05456 R17 2.07459 -0.00015 -0.00157 0.00046 -0.00112 2.07347 R18 2.06940 -0.00053 -0.00302 0.00003 -0.00300 2.06640 R19 2.93678 0.00115 0.00242 0.00262 0.00504 2.94183 R20 2.06939 -0.00053 -0.00301 0.00002 -0.00299 2.06641 R21 2.07461 -0.00015 -0.00159 0.00046 -0.00113 2.07348 R22 2.68716 -0.00399 -0.00579 -0.00936 -0.01511 2.67205 R23 2.68713 -0.00398 -0.00579 -0.00935 -0.01509 2.67204 R24 2.06508 0.00160 -0.00173 0.00661 0.00488 2.06996 R25 2.06818 0.00225 -0.00148 0.00868 0.00721 2.07539 A1 1.99516 -0.00002 -0.00100 0.00281 0.00181 1.99697 A2 2.10722 0.00143 0.00514 0.00589 0.01103 2.11825 A3 2.18080 -0.00140 -0.00414 -0.00870 -0.01284 2.16796 A4 1.90232 -0.00002 0.00016 -0.00148 -0.00130 1.90102 A5 1.96140 -0.00001 0.00048 0.00272 0.00318 1.96458 A6 1.88594 0.00029 0.00237 0.00019 0.00254 1.88848 A7 1.91463 0.00035 -0.00215 0.00410 0.00193 1.91656 A8 1.85733 -0.00084 0.00114 -0.00796 -0.00685 1.85049 A9 1.93888 0.00019 -0.00185 0.00174 -0.00010 1.93877 A10 1.91072 0.00037 -0.00061 0.00245 0.00182 1.91254 A11 1.91449 -0.00037 -0.00700 0.00025 -0.00703 1.90746 A12 1.98550 0.00006 0.00621 -0.00594 0.00027 1.98577 A13 1.96317 -0.00019 -0.00528 -0.00187 -0.00739 1.95578 A14 1.83404 -0.00065 0.00038 -0.00265 -0.00233 1.83171 A15 1.85552 0.00078 0.00719 0.00757 0.01491 1.87043 A16 1.91064 0.00037 -0.00060 0.00249 0.00187 1.91251 A17 1.96317 -0.00019 -0.00528 -0.00187 -0.00738 1.95578 A18 1.83406 -0.00065 0.00038 -0.00266 -0.00235 1.83172 A19 1.91438 -0.00037 -0.00700 0.00031 -0.00697 1.90741 A20 1.98567 0.00006 0.00620 -0.00603 0.00017 1.98584 A21 1.85554 0.00078 0.00719 0.00755 0.01490 1.87044 A22 1.90232 -0.00003 0.00016 -0.00151 -0.00134 1.90098 A23 1.91467 0.00035 -0.00214 0.00408 0.00192 1.91659 A24 1.85696 -0.00084 0.00116 -0.00777 -0.00664 1.85032 A25 1.96138 -0.00001 0.00048 0.00274 0.00320 1.96458 A26 1.88629 0.00029 0.00234 0.00005 0.00238 1.88867 A27 1.93888 0.00019 -0.00185 0.00173 -0.00012 1.93876 A28 1.99520 -0.00003 -0.00101 0.00277 0.00177 1.99697 A29 2.18078 -0.00140 -0.00414 -0.00868 -0.01282 2.16796 A30 2.10720 0.00143 0.00515 0.00591 0.01105 2.11825 A31 1.91563 -0.00020 -0.00180 -0.00214 -0.00394 1.91169 A32 1.90808 -0.00025 0.00028 -0.00360 -0.00331 1.90477 A33 1.90728 0.00017 -0.00185 0.00315 0.00130 1.90857 A34 1.85836 0.00031 0.00087 0.00500 0.00586 1.86422 A35 1.93641 -0.00003 0.00035 -0.00150 -0.00118 1.93524 A36 1.93749 -0.00001 0.00222 -0.00102 0.00119 1.93868 A37 1.90732 0.00017 -0.00184 0.00313 0.00128 1.90860 A38 1.90843 -0.00025 0.00029 -0.00374 -0.00344 1.90499 A39 1.91527 -0.00019 -0.00181 -0.00199 -0.00380 1.91147 A40 1.93758 -0.00001 0.00221 -0.00106 0.00114 1.93872 A41 1.93632 -0.00003 0.00035 -0.00145 -0.00111 1.93520 A42 1.85833 0.00031 0.00087 0.00499 0.00585 1.86418 A43 1.88965 0.00053 -0.00179 0.00366 0.00193 1.89158 A44 1.88964 0.00053 -0.00179 0.00366 0.00192 1.89155 A45 1.88093 0.00032 0.00446 -0.00024 0.00415 1.88508 A46 1.88907 0.00063 0.00280 0.00625 0.00887 1.89794 A47 1.92411 0.00046 0.00149 0.00393 0.00533 1.92944 A48 1.88909 0.00063 0.00279 0.00625 0.00885 1.89794 A49 1.92412 0.00046 0.00149 0.00393 0.00533 1.92945 A50 1.95449 -0.00240 -0.01201 -0.01940 -0.03139 1.92310 D1 0.99754 -0.00044 0.00138 -0.00410 -0.00272 0.99482 D2 3.12375 -0.00003 -0.00091 0.00185 0.00092 3.12467 D3 -1.01400 0.00041 -0.00129 0.00597 0.00468 -1.00932 D4 -2.14624 -0.00042 0.00101 -0.00290 -0.00188 -2.14812 D5 -0.02004 0.00000 -0.00128 0.00305 0.00176 -0.01828 D6 2.12540 0.00043 -0.00165 0.00717 0.00552 2.13092 D7 -0.00017 0.00000 0.00000 0.00011 0.00011 -0.00005 D8 3.13932 0.00003 -0.00038 0.00126 0.00089 3.14021 D9 -3.13946 -0.00003 0.00039 -0.00117 -0.00079 -3.14025 D10 0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00001 D11 -0.94749 0.00020 -0.00157 0.00414 0.00258 -0.94491 D12 -3.10949 0.00044 0.01069 0.00469 0.01526 -3.09423 D13 1.09822 -0.00033 0.00228 -0.00124 0.00105 1.09927 D14 -3.10181 0.00000 -0.00087 -0.00092 -0.00177 -3.10358 D15 1.01938 0.00024 0.01139 -0.00038 0.01090 1.03028 D16 -1.05610 -0.00053 0.00298 -0.00631 -0.00330 -1.05940 D17 1.08243 0.00008 0.00186 -0.00059 0.00130 1.08373 D18 -1.07957 0.00031 0.01412 -0.00005 0.01398 -1.06560 D19 3.12814 -0.00046 0.00571 -0.00598 -0.00023 3.12791 D20 3.08853 -0.00032 -0.00112 -0.00707 -0.00816 3.08037 D21 -1.16233 -0.00021 -0.00092 -0.00434 -0.00524 -1.16757 D22 0.96138 -0.00027 0.00083 -0.00587 -0.00503 0.95634 D23 1.04766 0.00000 -0.00302 -0.00134 -0.00438 1.04328 D24 3.07998 0.00012 -0.00283 0.00139 -0.00146 3.07852 D25 -1.07949 0.00005 -0.00107 -0.00014 -0.00125 -1.08075 D26 -1.03555 -0.00001 -0.00009 -0.00241 -0.00250 -1.03806 D27 0.99677 0.00010 0.00010 0.00032 0.00042 0.99719 D28 3.12048 0.00004 0.00186 -0.00121 0.00062 3.12110 D29 -0.00019 0.00000 0.00000 0.00005 0.00005 -0.00014 D30 -2.13312 0.00034 0.01349 -0.00085 0.01257 -2.12055 D31 2.13876 -0.00012 0.00726 -0.00736 -0.00012 2.13864 D32 2.13295 -0.00034 -0.01350 0.00084 -0.01259 2.12036 D33 0.00001 0.00000 -0.00001 -0.00006 -0.00007 -0.00006 D34 -2.01129 -0.00045 -0.00624 -0.00657 -0.01276 -2.02405 D35 -2.13896 0.00012 -0.00727 0.00737 0.00012 -2.13885 D36 2.01128 0.00045 0.00622 0.00647 0.01264 2.02392 D37 -0.00002 0.00000 -0.00001 -0.00004 -0.00005 -0.00007 D38 -1.84427 -0.00018 -0.00530 0.00001 -0.00530 -1.84957 D39 0.24544 -0.00013 -0.00244 -0.00207 -0.00446 0.24098 D40 2.33007 -0.00029 -0.00492 -0.00192 -0.00699 2.32308 D41 0.94774 -0.00020 0.00157 -0.00418 -0.00262 0.94512 D42 3.10205 0.00000 0.00087 0.00088 0.00173 3.10378 D43 -1.08238 -0.00008 -0.00184 0.00064 -0.00124 -1.08362 D44 3.10960 -0.00044 -0.01067 -0.00466 -0.01521 3.09439 D45 -1.01928 -0.00024 -0.01138 0.00041 -0.01086 -1.03013 D46 1.07948 -0.00031 -0.01409 0.00016 -0.01383 1.06565 D47 -1.09804 0.00033 -0.00227 0.00124 -0.00104 -1.09908 D48 1.05626 0.00053 -0.00297 0.00631 0.00331 1.05957 D49 -3.12817 0.00046 -0.00568 0.00606 0.00034 -3.12783 D50 -0.24541 0.00013 0.00245 0.00214 0.00454 -0.24087 D51 1.84430 0.00018 0.00532 0.00005 0.00538 1.84968 D52 -2.33005 0.00029 0.00493 0.00199 0.00707 -2.32298 D53 -0.99739 0.00044 -0.00138 0.00397 0.00259 -0.99480 D54 2.14621 0.00042 -0.00102 0.00289 0.00187 2.14808 D55 -3.12363 0.00003 0.00091 -0.00196 -0.00103 -3.12465 D56 0.01997 0.00000 0.00128 -0.00303 -0.00174 0.01823 D57 1.01390 -0.00041 0.00130 -0.00597 -0.00467 1.00923 D58 -2.12569 -0.00043 0.00166 -0.00705 -0.00539 -2.13108 D59 1.08085 -0.00006 0.00100 -0.00052 0.00052 1.08137 D60 -3.07826 -0.00012 0.00275 -0.00220 0.00057 -3.07769 D61 -1.04598 0.00000 0.00294 0.00054 0.00349 -1.04250 D62 -0.95999 0.00026 -0.00091 0.00523 0.00431 -0.95568 D63 1.16408 0.00020 0.00085 0.00354 0.00437 1.16844 D64 -3.08683 0.00032 0.00103 0.00628 0.00728 -3.07955 D65 -3.11930 -0.00004 -0.00192 0.00064 -0.00125 -3.12055 D66 -0.99523 -0.00011 -0.00016 -0.00105 -0.00120 -0.99643 D67 1.03705 0.00001 0.00002 0.00169 0.00172 1.03877 D68 -0.00094 0.00000 0.00005 0.00043 0.00048 -0.00045 D69 -2.10732 0.00021 -0.00052 0.00371 0.00320 -2.10411 D70 2.11316 -0.00015 -0.00322 -0.00091 -0.00413 2.10903 D71 -2.11552 0.00015 0.00332 0.00198 0.00530 -2.11022 D72 2.06129 0.00036 0.00275 0.00526 0.00802 2.06930 D73 -0.00142 0.00000 0.00005 0.00064 0.00069 -0.00073 D74 2.10491 -0.00020 0.00062 -0.00263 -0.00203 2.10289 D75 -0.00146 0.00000 0.00005 0.00064 0.00069 -0.00077 D76 -2.06417 -0.00035 -0.00265 -0.00398 -0.00664 -2.07081 D77 0.40936 -0.00005 -0.00292 -0.00342 -0.00632 0.40304 D78 2.44870 0.00119 0.00395 0.00710 0.01116 2.45986 D79 -1.69135 -0.00108 -0.00817 -0.01037 -0.01860 -1.70996 D80 -0.40937 0.00005 0.00291 0.00339 0.00629 -0.40308 D81 -2.44870 -0.00119 -0.00396 -0.00713 -0.01120 -2.45990 D82 1.69134 0.00108 0.00816 0.01034 0.01857 1.70991 Item Value Threshold Converged? Maximum Force 0.005050 0.000450 NO RMS Force 0.000915 0.000300 NO Maximum Displacement 0.029383 0.001800 NO RMS Displacement 0.007222 0.001200 NO Predicted change in Energy=-3.568315D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622090 -0.669437 -1.486462 2 6 0 0.729213 -1.294286 -0.113366 3 6 0 -0.433516 -0.775505 0.766073 4 6 0 -0.433634 0.775964 0.765576 5 6 0 0.729175 1.294319 -0.114060 6 6 0 0.622109 0.668763 -1.486814 7 1 0 0.553391 -1.281020 -2.382736 8 1 0 0.709417 -2.386721 -0.146986 9 1 0 0.709393 2.386737 -0.148257 10 1 0 0.553413 1.279876 -2.383408 11 1 0 -0.334375 1.187890 1.776346 12 1 0 -0.334137 -1.186766 1.777101 13 6 0 2.037032 -0.778179 0.555090 14 1 0 2.105182 -1.169214 1.578012 15 1 0 2.898431 -1.171350 0.008155 16 6 0 2.036824 0.778568 0.555028 17 1 0 2.898527 1.171968 0.008735 18 1 0 2.104120 1.169670 1.577985 19 8 0 -1.726724 1.143966 0.285689 20 8 0 -1.726601 -1.144014 0.286502 21 6 0 -2.334305 -0.000262 -0.280836 22 1 0 -3.397872 -0.000225 -0.018781 23 1 0 -2.212955 -0.000634 -1.372360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512383 0.000000 3 C 2.489873 1.547413 0.000000 4 C 2.876701 2.531934 1.551469 0.000000 5 C 2.398185 2.588605 2.531928 1.547442 0.000000 6 C 1.338200 2.398206 2.876761 2.489849 1.512361 7 H 1.087226 2.276209 3.338342 3.888093 3.436592 8 H 2.179653 1.093131 2.176233 3.484524 3.681241 9 H 3.337456 3.681242 3.484539 2.176279 1.093132 10 H 2.146870 3.436613 3.888169 3.338307 2.276191 11 H 3.874326 3.295972 2.210294 1.095989 2.171658 12 H 3.439890 2.171668 1.095987 2.210292 3.295892 13 C 2.486326 1.556789 2.479543 2.926407 2.540374 14 H 3.440979 2.183963 2.694298 3.299903 3.290213 15 H 2.769029 2.176095 3.439914 3.932986 3.286355 16 C 2.875042 2.540339 2.926135 2.479415 1.556798 17 H 3.287636 3.286828 3.933030 3.439902 2.176266 18 H 3.869052 3.289699 3.298864 2.693550 2.183810 19 O 3.456281 3.483669 2.363795 1.427514 2.492759 20 O 2.980768 2.492689 1.427535 2.363808 3.483785 21 C 3.262147 3.329818 2.304348 2.304356 3.329965 22 H 4.331516 4.326242 3.162983 3.162972 4.326366 23 H 2.915098 3.451804 2.887858 2.887881 3.452007 6 7 8 9 10 6 C 0.000000 7 H 2.146870 0.000000 8 H 3.337476 2.499100 0.000000 9 H 2.179630 4.297636 4.773458 0.000000 10 H 1.087226 2.560896 4.297658 2.499075 0.000000 11 H 3.439849 4.917479 4.191247 2.496153 4.254431 12 H 3.874343 4.254507 2.496198 4.191167 4.917510 13 C 2.874895 3.329393 2.200655 3.503429 3.882202 14 H 3.869215 4.255359 2.531028 4.192019 4.909061 15 H 3.286729 3.350761 2.508581 4.180471 4.150565 16 C 2.486482 3.882387 3.503411 2.200656 3.329598 17 H 2.769830 4.151620 4.180995 2.508509 3.351649 18 H 3.440968 4.908967 4.191496 2.531092 4.255523 19 O 2.980705 4.266143 4.311351 2.769016 3.513058 20 O 3.456480 3.513113 2.768829 4.311529 4.266396 21 C 3.262263 3.794352 3.870058 3.870328 3.794533 22 H 4.331618 4.779246 4.752012 4.752260 4.779412 23 H 2.915267 3.211373 3.966763 3.967126 3.211654 11 12 13 14 15 11 H 0.000000 12 H 2.374656 0.000000 13 C 3.313679 2.698648 0.000000 14 H 3.398046 2.447494 1.097234 0.000000 15 H 4.375334 3.684957 1.093494 1.758892 0.000000 16 C 2.698471 3.313225 1.556747 2.201142 2.200822 17 H 3.684610 4.375027 2.200852 2.927996 2.343318 18 H 2.446617 3.396695 2.201121 2.338884 2.928425 19 O 2.040250 3.097728 4.234747 4.658799 5.179746 20 O 3.097694 2.040262 3.790899 4.043661 4.633481 21 C 3.105387 3.105410 4.518022 4.952860 5.369962 22 H 3.744211 3.744268 5.520211 5.848067 6.404350 23 H 3.854349 3.854344 4.730965 5.358786 5.422422 16 17 18 19 20 16 C 0.000000 17 H 1.093495 0.000000 18 H 1.097238 1.758873 0.000000 19 O 3.790824 4.633620 4.043025 0.000000 20 O 4.234595 5.180033 4.657841 2.287981 0.000000 21 C 4.517966 5.370336 4.952128 1.413989 1.413983 22 H 5.520117 6.404641 5.847241 2.048075 2.048072 23 H 4.731025 5.423068 5.358291 2.072597 2.072603 21 22 23 21 C 0.000000 22 H 1.095375 0.000000 23 H 1.098249 1.798945 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 -0.629804 -0.669100 1.480682 2 6 0 -0.728861 -1.294290 0.107136 3 6 0 0.438968 -0.775664 -0.765613 4 6 0 0.439005 0.775804 -0.765494 5 6 0 -0.728956 1.294315 0.107197 6 6 0 -0.629891 0.669100 1.480707 7 1 0 -0.566318 -1.280461 2.377492 8 1 0 -0.709207 -2.386716 0.141138 9 1 0 -0.709428 2.386742 0.141242 10 1 0 -0.566472 1.280436 2.377539 11 1 0 0.345640 1.187479 -1.776928 12 1 0 0.345525 -1.187177 -1.777104 13 6 0 -2.032773 -0.778414 -0.569085 14 1 0 -2.094918 -1.169702 -1.592293 15 1 0 -2.897337 -1.171495 -0.027102 16 6 0 -2.032642 0.778334 -0.569402 17 1 0 -2.897546 1.171823 -0.028256 18 1 0 -2.093972 1.169182 -1.592832 19 8 0 1.729247 1.143991 -0.278141 20 8 0 1.729243 -1.143990 -0.278396 21 6 0 2.333561 -0.000068 0.292209 22 1 0 3.398642 -0.000040 0.036380 23 1 0 2.205827 -0.000180 1.383004 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0388007 1.1641801 1.0614351 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 675.1292081624 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: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex2\endo_B3LYP_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000076 -0.000117 -0.000013 Ang= 0.02 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=164757679. 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) = -500.585670273 A.U. after 10 cycles NFock= 10 Conv=0.48D-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 0.000150237 -0.001030563 0.000229616 2 6 0.000290431 0.000619470 -0.000762710 3 6 -0.001300146 -0.001193494 -0.000414381 4 6 -0.001290980 0.001192862 -0.000414090 5 6 0.000283803 -0.000619277 -0.000752981 6 6 0.000157528 0.001025207 0.000225330 7 1 -0.000027018 0.000409389 0.000180594 8 1 -0.000007234 -0.000482662 -0.000036602 9 1 -0.000009144 0.000482337 -0.000034046 10 1 -0.000026647 -0.000409735 0.000180500 11 1 -0.000100896 0.000151755 0.000571306 12 1 -0.000099392 -0.000152820 0.000570303 13 6 -0.000020665 0.000315162 0.000024499 14 1 0.000011917 0.000055964 0.000164450 15 1 0.000462028 0.000082885 -0.000170098 16 6 -0.000023438 -0.000311582 0.000033107 17 1 0.000454202 -0.000082463 -0.000178987 18 1 0.000021707 -0.000057812 0.000164588 19 8 0.001062745 -0.000982414 0.000140148 20 8 0.001067462 0.000986698 0.000146181 21 6 -0.000243027 0.000001883 0.000772703 22 1 -0.000702183 -0.000000185 0.000119225 23 1 -0.000111290 -0.000000604 -0.000758658 ------------------------------------------------------------------- Cartesian Forces: Max 0.001300146 RMS 0.000527992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000839642 RMS 0.000254520 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= -3.77D-04 DEPred=-3.57D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.60D-02 DXNew= 8.4853D-01 2.5814D-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 0.01163 0.01269 0.01620 Eigenvalues --- 0.01843 0.01963 0.02916 0.03161 0.03711 Eigenvalues --- 0.04252 0.04478 0.04623 0.04842 0.04889 Eigenvalues --- 0.04941 0.05010 0.05487 0.06542 0.06946 Eigenvalues --- 0.07468 0.07569 0.07740 0.07809 0.08303 Eigenvalues --- 0.08388 0.08822 0.09078 0.09864 0.10130 Eigenvalues --- 0.11742 0.12149 0.12375 0.14942 0.16000 Eigenvalues --- 0.16847 0.18518 0.20503 0.23418 0.24224 Eigenvalues --- 0.25538 0.25596 0.27290 0.27647 0.28064 Eigenvalues --- 0.30085 0.32571 0.32906 0.33020 0.33093 Eigenvalues --- 0.33183 0.33195 0.33358 0.33381 0.33847 Eigenvalues --- 0.34075 0.35487 0.35887 0.36215 0.36470 Eigenvalues --- 0.37849 0.39045 0.51521 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.21114268D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07398 -0.07398 Iteration 1 RMS(Cart)= 0.00577126 RMS(Int)= 0.00002431 Iteration 2 RMS(Cart)= 0.00002881 RMS(Int)= 0.00000545 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85799 -0.00050 -0.00015 -0.00170 -0.00186 2.85613 R2 2.52883 0.00035 0.00032 0.00049 0.00082 2.52965 R3 2.05456 -0.00038 0.00010 -0.00093 -0.00083 2.05373 R4 2.92419 0.00084 -0.00007 0.00328 0.00321 2.92739 R5 2.06572 0.00048 -0.00002 0.00125 0.00123 2.06695 R6 2.94190 0.00045 -0.00002 0.00167 0.00165 2.94355 R7 2.93185 0.00063 0.00018 0.00271 0.00289 2.93474 R8 2.07112 0.00057 0.00008 0.00160 0.00168 2.07279 R9 2.69765 -0.00073 -0.00117 -0.00205 -0.00322 2.69443 R10 2.92424 0.00083 -0.00007 0.00326 0.00319 2.92743 R11 2.07112 0.00057 0.00008 0.00160 0.00168 2.07279 R12 2.69761 -0.00072 -0.00116 -0.00204 -0.00320 2.69441 R13 2.85795 -0.00049 -0.00015 -0.00168 -0.00183 2.85612 R14 2.06572 0.00048 -0.00002 0.00125 0.00123 2.06695 R15 2.94192 0.00045 -0.00002 0.00165 0.00163 2.94356 R16 2.05456 -0.00038 0.00010 -0.00093 -0.00083 2.05373 R17 2.07347 0.00014 -0.00008 0.00033 0.00025 2.07372 R18 2.06640 0.00042 -0.00022 0.00115 0.00093 2.06733 R19 2.94183 -0.00027 0.00037 -0.00132 -0.00094 2.94088 R20 2.06641 0.00042 -0.00022 0.00115 0.00092 2.06733 R21 2.07348 0.00014 -0.00008 0.00033 0.00025 2.07373 R22 2.67205 -0.00006 -0.00112 -0.00044 -0.00155 2.67050 R23 2.67204 -0.00006 -0.00112 -0.00043 -0.00155 2.67049 R24 2.06996 0.00071 0.00036 0.00207 0.00243 2.07239 R25 2.07539 0.00074 0.00053 0.00218 0.00271 2.07810 A1 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A2 2.11825 0.00021 0.00082 0.00181 0.00262 2.12087 A3 2.16796 -0.00028 -0.00095 -0.00190 -0.00285 2.16511 A4 1.90102 0.00010 -0.00010 0.00041 0.00031 1.90133 A5 1.96458 0.00001 0.00024 -0.00037 -0.00013 1.96445 A6 1.88848 -0.00017 0.00019 -0.00052 -0.00034 1.88815 A7 1.91656 -0.00010 0.00014 -0.00033 -0.00018 1.91638 A8 1.85049 0.00011 -0.00051 0.00111 0.00060 1.85109 A9 1.93877 0.00006 -0.00001 -0.00020 -0.00021 1.93856 A10 1.91254 -0.00016 0.00013 -0.00097 -0.00083 1.91171 A11 1.90746 0.00001 -0.00052 0.00029 -0.00024 1.90722 A12 1.98577 0.00044 0.00002 0.00322 0.00324 1.98901 A13 1.95578 0.00007 -0.00055 -0.00083 -0.00137 1.95441 A14 1.83171 -0.00025 -0.00017 -0.00079 -0.00097 1.83074 A15 1.87043 -0.00010 0.00110 -0.00094 0.00016 1.87059 A16 1.91251 -0.00016 0.00014 -0.00096 -0.00082 1.91169 A17 1.95578 0.00007 -0.00055 -0.00083 -0.00137 1.95441 A18 1.83172 -0.00025 -0.00017 -0.00079 -0.00097 1.83075 A19 1.90741 0.00001 -0.00052 0.00032 -0.00020 1.90721 A20 1.98584 0.00044 0.00001 0.00316 0.00318 1.98902 A21 1.87044 -0.00010 0.00110 -0.00094 0.00017 1.87060 A22 1.90098 0.00010 -0.00010 0.00042 0.00033 1.90131 A23 1.91659 -0.00010 0.00014 -0.00035 -0.00020 1.91638 A24 1.85032 0.00011 -0.00049 0.00120 0.00071 1.85102 A25 1.96458 0.00001 0.00024 -0.00035 -0.00012 1.96446 A26 1.88867 -0.00017 0.00018 -0.00062 -0.00044 1.88822 A27 1.93876 0.00006 -0.00001 -0.00020 -0.00021 1.93855 A28 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A29 2.16796 -0.00028 -0.00095 -0.00191 -0.00285 2.16511 A30 2.11825 0.00021 0.00082 0.00181 0.00263 2.12088 A31 1.91169 0.00000 -0.00029 0.00039 0.00009 1.91179 A32 1.90477 0.00016 -0.00024 0.00214 0.00189 1.90667 A33 1.90857 0.00005 0.00010 -0.00003 0.00007 1.90864 A34 1.86422 0.00004 0.00043 0.00048 0.00091 1.86513 A35 1.93524 -0.00003 -0.00009 -0.00096 -0.00104 1.93419 A36 1.93868 -0.00022 0.00009 -0.00194 -0.00185 1.93683 A37 1.90860 0.00005 0.00009 -0.00004 0.00005 1.90866 A38 1.90499 0.00016 -0.00025 0.00202 0.00176 1.90676 A39 1.91147 0.00001 -0.00028 0.00051 0.00023 1.91169 A40 1.93872 -0.00022 0.00008 -0.00197 -0.00188 1.93684 A41 1.93520 -0.00003 -0.00008 -0.00093 -0.00101 1.93419 A42 1.86418 0.00004 0.00043 0.00050 0.00093 1.86511 A43 1.89158 0.00062 0.00014 0.00439 0.00450 1.89608 A44 1.89155 0.00062 0.00014 0.00440 0.00451 1.89606 A45 1.88508 -0.00062 0.00031 -0.00111 -0.00084 1.88424 A46 1.89794 0.00027 0.00066 0.00133 0.00198 1.89992 A47 1.92944 0.00011 0.00039 0.00008 0.00048 1.92992 A48 1.89794 0.00027 0.00065 0.00132 0.00198 1.89992 A49 1.92945 0.00011 0.00039 0.00007 0.00048 1.92993 A50 1.92310 -0.00013 -0.00232 -0.00163 -0.00395 1.91914 D1 0.99482 0.00008 -0.00020 0.00087 0.00067 0.99549 D2 3.12467 0.00003 0.00007 0.00050 0.00057 3.12524 D3 -1.00932 -0.00001 0.00035 -0.00037 -0.00002 -1.00934 D4 -2.14812 0.00007 -0.00014 0.00221 0.00207 -2.14605 D5 -0.01828 0.00002 0.00013 0.00184 0.00197 -0.01630 D6 2.13092 -0.00002 0.00041 0.00097 0.00138 2.13230 D7 -0.00005 0.00000 0.00001 0.00001 0.00002 -0.00003 D8 3.14021 -0.00001 0.00007 0.00138 0.00145 -3.14153 D9 -3.14025 0.00001 -0.00006 -0.00137 -0.00143 3.14151 D10 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D11 -0.94491 0.00005 0.00019 -0.00029 -0.00010 -0.94501 D12 -3.09423 0.00006 0.00113 0.00118 0.00230 -3.09193 D13 1.09927 -0.00010 0.00008 0.00007 0.00014 1.09941 D14 -3.10358 0.00004 -0.00013 0.00011 -0.00002 -3.10360 D15 1.03028 0.00005 0.00081 0.00158 0.00238 1.03266 D16 -1.05940 -0.00012 -0.00024 0.00047 0.00022 -1.05919 D17 1.08373 -0.00004 0.00010 -0.00012 -0.00002 1.08370 D18 -1.06560 -0.00003 0.00103 0.00135 0.00238 -1.06322 D19 3.12791 -0.00020 -0.00002 0.00024 0.00021 3.12812 D20 3.08037 -0.00001 -0.00060 -0.00084 -0.00144 3.07893 D21 -1.16757 0.00012 -0.00039 0.00118 0.00079 -1.16678 D22 0.95634 -0.00001 -0.00037 0.00012 -0.00026 0.95608 D23 1.04328 -0.00010 -0.00032 -0.00163 -0.00195 1.04133 D24 3.07852 0.00004 -0.00011 0.00039 0.00028 3.07881 D25 -1.08075 -0.00010 -0.00009 -0.00067 -0.00076 -1.08151 D26 -1.03806 -0.00008 -0.00019 -0.00179 -0.00198 -1.04003 D27 0.99719 0.00006 0.00003 0.00023 0.00026 0.99744 D28 3.12110 -0.00008 0.00005 -0.00084 -0.00079 3.12031 D29 -0.00014 0.00000 0.00000 0.00006 0.00006 -0.00008 D30 -2.12055 0.00005 0.00093 0.00086 0.00179 -2.11877 D31 2.13864 0.00028 -0.00001 0.00284 0.00283 2.14147 D32 2.12036 -0.00005 -0.00093 -0.00080 -0.00173 2.11863 D33 -0.00006 0.00000 -0.00001 0.00001 0.00000 -0.00006 D34 -2.02405 0.00023 -0.00094 0.00199 0.00104 -2.02300 D35 -2.13885 -0.00028 0.00001 -0.00279 -0.00278 -2.14163 D36 2.02392 -0.00023 0.00094 -0.00198 -0.00105 2.02287 D37 -0.00007 0.00000 0.00000 0.00000 -0.00001 -0.00007 D38 -1.84957 0.00005 -0.00039 -0.00750 -0.00790 -1.85747 D39 0.24098 -0.00007 -0.00033 -0.00741 -0.00775 0.23324 D40 2.32308 -0.00017 -0.00052 -0.00921 -0.00974 2.31334 D41 0.94512 -0.00005 -0.00019 0.00020 0.00001 0.94513 D42 3.10378 -0.00004 0.00013 -0.00018 -0.00006 3.10372 D43 -1.08362 0.00004 -0.00009 0.00009 -0.00001 -1.08363 D44 3.09439 -0.00007 -0.00113 -0.00124 -0.00236 3.09203 D45 -1.03013 -0.00005 -0.00080 -0.00162 -0.00243 -1.03256 D46 1.06565 0.00003 -0.00102 -0.00135 -0.00237 1.06327 D47 -1.09908 0.00010 -0.00008 -0.00014 -0.00021 -1.09929 D48 1.05957 0.00012 0.00024 -0.00052 -0.00027 1.05930 D49 -3.12783 0.00019 0.00003 -0.00025 -0.00022 -3.12805 D50 -0.24087 0.00007 0.00034 0.00741 0.00776 -0.23311 D51 1.84968 -0.00004 0.00040 0.00749 0.00790 1.85758 D52 -2.32298 0.00017 0.00052 0.00921 0.00975 -2.31323 D53 -0.99480 -0.00008 0.00019 -0.00087 -0.00067 -0.99547 D54 2.14808 -0.00007 0.00014 -0.00219 -0.00205 2.14603 D55 -3.12465 -0.00003 -0.00008 -0.00049 -0.00056 -3.12522 D56 0.01823 -0.00002 -0.00013 -0.00182 -0.00195 0.01628 D57 1.00923 0.00001 -0.00035 0.00044 0.00009 1.00932 D58 -2.13108 0.00002 -0.00040 -0.00089 -0.00129 -2.13237 D59 1.08137 0.00010 0.00004 0.00036 0.00040 1.08177 D60 -3.07769 -0.00004 0.00004 -0.00082 -0.00078 -3.07847 D61 -1.04250 0.00010 0.00026 0.00121 0.00147 -1.04102 D62 -0.95568 0.00001 0.00032 -0.00045 -0.00013 -0.95581 D63 1.16844 -0.00012 0.00032 -0.00163 -0.00130 1.16714 D64 -3.07955 0.00001 0.00054 0.00041 0.00095 -3.07860 D65 -3.12055 0.00008 -0.00009 0.00056 0.00046 -3.12009 D66 -0.99643 -0.00006 -0.00009 -0.00062 -0.00071 -0.99714 D67 1.03877 0.00008 0.00013 0.00141 0.00154 1.04031 D68 -0.00045 0.00000 0.00004 0.00022 0.00026 -0.00019 D69 -2.10411 -0.00009 0.00024 -0.00101 -0.00077 -2.10489 D70 2.10903 0.00002 -0.00031 0.00024 -0.00007 2.10897 D71 -2.11022 -0.00002 0.00039 0.00037 0.00076 -2.10946 D72 2.06930 -0.00011 0.00059 -0.00087 -0.00027 2.06903 D73 -0.00073 0.00000 0.00005 0.00038 0.00043 -0.00030 D74 2.10289 0.00009 -0.00015 0.00164 0.00149 2.10438 D75 -0.00077 0.00000 0.00005 0.00040 0.00045 -0.00032 D76 -2.07081 0.00012 -0.00049 0.00165 0.00116 -2.06965 D77 0.40304 -0.00028 -0.00047 -0.01310 -0.01357 0.38947 D78 2.45986 -0.00016 0.00083 -0.01142 -0.01059 2.44927 D79 -1.70996 -0.00009 -0.00138 -0.01254 -0.01391 -1.72387 D80 -0.40308 0.00028 0.00047 0.01310 0.01356 -0.38952 D81 -2.45990 0.00016 -0.00083 0.01141 0.01058 -2.44932 D82 1.70991 0.00009 0.00137 0.01253 0.01390 1.72381 Item Value Threshold Converged? Maximum Force 0.000840 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.045536 0.001800 NO RMS Displacement 0.005771 0.001200 NO Predicted change in Energy=-3.092242D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628320 -0.669628 -1.487840 2 6 0 0.731705 -1.294417 -0.115512 3 6 0 -0.435059 -0.776322 0.761975 4 6 0 -0.435166 0.776678 0.761555 5 6 0 0.731617 1.294443 -0.116134 6 6 0 0.628298 0.669003 -1.488160 7 1 0 0.560638 -1.278379 -2.385583 8 1 0 0.712564 -2.387498 -0.149672 9 1 0 0.712419 2.387507 -0.150802 10 1 0 0.560586 1.277319 -2.386195 11 1 0 -0.336740 1.187491 1.773820 12 1 0 -0.336519 -1.186571 1.774456 13 6 0 2.038577 -0.777911 0.556513 14 1 0 2.103675 -1.167819 1.580205 15 1 0 2.902991 -1.169464 0.012199 16 6 0 2.038443 0.778336 0.556290 17 1 0 2.902958 1.169893 0.012141 18 1 0 2.103166 1.168548 1.579893 19 8 0 -1.727092 1.142940 0.282238 20 8 0 -1.726980 -1.143018 0.282948 21 6 0 -2.342596 -0.000244 -0.275728 22 1 0 -3.404557 -0.000213 -0.002049 23 1 0 -2.237051 -0.000573 -1.370335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511401 0.000000 3 C 2.490747 1.549110 0.000000 4 C 2.877947 2.533825 1.553000 0.000000 5 C 2.397879 2.588861 2.533826 1.549129 0.000000 6 C 1.338632 2.397890 2.877985 2.490736 1.511392 7 H 1.086785 2.276565 3.339251 3.888362 3.434975 8 H 2.179190 1.093782 2.178078 3.487066 3.682143 9 H 3.337787 3.682144 3.487073 2.178100 1.093782 10 H 2.145282 3.434984 3.888409 3.339236 2.276560 11 H 3.875391 3.297122 2.211348 1.096876 2.173649 12 H 3.441034 2.173640 1.096874 2.211345 3.297071 13 C 2.485947 1.557662 2.482155 2.928856 2.540719 14 H 3.440605 2.184899 2.695912 3.301056 3.289809 15 H 2.770213 2.178625 3.443734 3.936025 3.286666 16 C 2.874633 2.540707 2.928734 2.482112 1.557663 17 H 3.287516 3.286862 3.936034 3.443735 2.178689 18 H 3.868468 3.289605 3.300621 2.695621 2.184835 19 O 3.459269 3.484910 2.362851 1.425821 2.495377 20 O 2.984498 2.495361 1.425830 2.362854 3.484994 21 C 3.277748 3.339443 2.306040 2.306047 3.339532 22 H 4.349688 4.335493 3.162910 3.162900 4.335561 23 H 2.944791 3.473057 2.897535 2.897561 3.473195 6 7 8 9 10 6 C 0.000000 7 H 2.145284 0.000000 8 H 3.337792 2.500505 0.000000 9 H 2.179188 4.296046 4.775005 0.000000 10 H 1.086785 2.555698 4.296047 2.500511 0.000000 11 H 3.441023 4.917971 4.193018 2.498988 4.256641 12 H 3.875396 4.256671 2.499013 4.192961 4.917985 13 C 2.874568 3.330271 2.201767 3.504121 3.881748 14 H 3.868529 4.256837 2.532841 4.191935 4.908376 15 H 3.287137 3.353781 2.511530 4.180576 4.150410 16 C 2.486009 3.881830 3.504118 2.201760 3.330355 17 H 2.770537 4.150854 4.180795 2.511492 3.354141 18 H 3.440601 4.908345 4.191734 2.532853 4.256905 19 O 2.984424 4.267759 4.313057 2.772668 3.517395 20 O 3.459419 3.517468 2.772592 4.313168 4.267941 21 C 3.277819 3.809709 3.879288 3.879444 3.809818 22 H 4.349747 4.799762 4.761471 4.761600 4.799855 23 H 2.944901 3.238917 3.985933 3.986172 3.239098 11 12 13 14 15 11 H 0.000000 12 H 2.374062 0.000000 13 C 3.314630 2.700272 0.000000 14 H 3.397145 2.447986 1.097365 0.000000 15 H 4.376574 3.687854 1.093985 1.759986 0.000000 16 C 2.700237 3.314398 1.556248 2.200040 2.199410 17 H 3.687745 4.376402 2.199418 2.926188 2.339357 18 H 2.447674 3.396544 2.200042 2.336367 2.926377 19 O 2.039579 3.096293 4.236173 4.658229 5.182451 20 O 3.096246 2.039577 3.793094 4.044429 4.637956 21 C 3.104001 3.104025 4.526817 4.957524 5.382022 22 H 3.738430 3.738486 5.526710 5.848714 6.415023 23 H 3.861138 3.861130 4.753735 5.376807 5.449564 16 17 18 19 20 16 C 0.000000 17 H 1.093984 0.000000 18 H 1.097368 1.759976 0.000000 19 O 3.793059 4.638000 4.044186 0.000000 20 O 4.236122 5.182588 4.657835 2.285958 0.000000 21 C 4.526803 5.382186 4.957238 1.413167 1.413164 22 H 5.526675 6.415146 5.848381 2.049758 2.049754 23 H 4.753781 5.449856 5.376633 2.073325 2.073330 21 22 23 21 C 0.000000 22 H 1.096659 0.000000 23 H 1.099684 1.798687 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 -0.636741 -0.669267 1.480480 2 6 0 -0.730940 -1.294423 0.107658 3 6 0 0.441616 -0.776487 -0.762169 4 6 0 0.441627 0.776512 -0.762158 5 6 0 -0.731011 1.294437 0.107598 6 6 0 -0.636801 0.669365 1.480447 7 1 0 -0.575007 -1.277777 2.378815 8 1 0 -0.711961 -2.387494 0.142233 9 1 0 -0.712110 2.387511 0.142104 10 1 0 -0.575113 1.277922 2.378753 11 1 0 0.349925 1.187053 -1.775165 12 1 0 0.349851 -1.187010 -1.775176 13 6 0 -2.033335 -0.778175 -0.573199 14 1 0 -2.091585 -1.168356 -1.597198 15 1 0 -2.901334 -1.169637 -0.034555 16 6 0 -2.033295 0.778073 -0.573385 17 1 0 -2.901441 1.169720 -0.035114 18 1 0 -2.091218 1.168011 -1.597500 19 8 0 1.730308 1.142980 -0.274338 20 8 0 1.730338 -1.142977 -0.274446 21 6 0 2.342148 -0.000019 0.288019 22 1 0 3.405910 0.000006 0.021425 23 1 0 2.229310 -0.000066 1.381899 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401044 1.1612079 1.0588903 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 674.8121621886 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: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex2\endo_B3LYP_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000016 0.000674 -0.000003 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=164757679. 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) = -500.585700940 A.U. after 10 cycles NFock= 10 Conv=0.35D-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 -0.000131036 -0.000142882 0.000073998 2 6 0.000095841 -0.000003595 -0.000344196 3 6 -0.000251923 -0.000265866 0.000244701 4 6 -0.000244765 0.000266850 0.000241965 5 6 0.000091350 0.000003100 -0.000337810 6 6 -0.000129501 0.000140529 0.000072917 7 1 0.000002787 0.000024621 0.000076505 8 1 0.000005437 -0.000090504 0.000029216 9 1 0.000004325 0.000090443 0.000029059 10 1 0.000002903 -0.000024238 0.000076376 11 1 -0.000014253 0.000033720 0.000067561 12 1 -0.000013924 -0.000034326 0.000067808 13 6 -0.000250104 0.000137058 0.000055812 14 1 0.000036186 -0.000048110 0.000024390 15 1 0.000019884 -0.000070157 -0.000042193 16 6 -0.000250498 -0.000135242 0.000059355 17 1 0.000017521 0.000070806 -0.000046369 18 1 0.000039895 0.000045747 0.000023761 19 8 0.000522868 0.000193862 -0.000161068 20 8 0.000526276 -0.000191983 -0.000159366 21 6 -0.000249995 0.000000417 -0.000264797 22 1 0.000060089 -0.000000089 0.000269379 23 1 0.000110638 -0.000000161 -0.000057006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000526276 RMS 0.000163923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000386110 RMS 0.000087994 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=-3.09D-05 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 4.19D-02 DXNew= 8.4853D-01 1.2580D-01 Trust test= 9.92D-01 RLast= 4.19D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01047 0.01164 0.01620 Eigenvalues --- 0.01839 0.01966 0.03037 0.03159 0.03711 Eigenvalues --- 0.04257 0.04479 0.04608 0.04833 0.04886 Eigenvalues --- 0.04944 0.05005 0.05548 0.06534 0.06855 Eigenvalues --- 0.07468 0.07565 0.07737 0.07813 0.08223 Eigenvalues --- 0.08376 0.08839 0.09668 0.10131 0.10209 Eigenvalues --- 0.11744 0.12147 0.12400 0.15075 0.16000 Eigenvalues --- 0.16865 0.18519 0.21744 0.23580 0.24233 Eigenvalues --- 0.25352 0.25539 0.27285 0.28066 0.28763 Eigenvalues --- 0.29822 0.32495 0.32906 0.33020 0.33089 Eigenvalues --- 0.33192 0.33196 0.33349 0.33381 0.33762 Eigenvalues --- 0.33931 0.34902 0.35907 0.36215 0.36245 Eigenvalues --- 0.37210 0.39072 0.51353 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.99037006D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98598 0.03346 -0.01944 Iteration 1 RMS(Cart)= 0.00126441 RMS(Int)= 0.00000218 Iteration 2 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85613 -0.00012 -0.00001 -0.00064 -0.00065 2.85548 R2 2.52965 0.00013 0.00007 0.00019 0.00026 2.52991 R3 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R4 2.92739 -0.00010 -0.00006 0.00027 0.00020 2.92760 R5 2.06695 0.00009 -0.00002 0.00035 0.00032 2.06727 R6 2.94355 -0.00012 -0.00003 -0.00026 -0.00028 2.94327 R7 2.93474 0.00025 0.00001 0.00177 0.00178 2.93652 R8 2.07279 0.00007 0.00000 0.00037 0.00036 2.07315 R9 2.69443 -0.00039 -0.00026 -0.00113 -0.00139 2.69304 R10 2.92743 -0.00011 -0.00006 0.00025 0.00018 2.92761 R11 2.07279 0.00007 0.00000 0.00036 0.00036 2.07315 R12 2.69441 -0.00038 -0.00026 -0.00111 -0.00138 2.69304 R13 2.85612 -0.00012 -0.00001 -0.00063 -0.00064 2.85547 R14 2.06695 0.00009 -0.00002 0.00035 0.00032 2.06727 R15 2.94356 -0.00011 -0.00003 -0.00026 -0.00029 2.94327 R16 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R17 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R18 2.06733 0.00006 -0.00007 0.00032 0.00024 2.06758 R19 2.94088 0.00007 0.00011 -0.00034 -0.00023 2.94065 R20 2.06733 0.00006 -0.00007 0.00032 0.00024 2.06757 R21 2.07373 0.00004 -0.00003 0.00014 0.00012 2.07385 R22 2.67050 0.00021 -0.00027 0.00042 0.00015 2.67065 R23 2.67049 0.00021 -0.00027 0.00042 0.00015 2.67065 R24 2.07239 0.00001 0.00006 0.00024 0.00030 2.07269 R25 2.07810 0.00007 0.00010 0.00041 0.00051 2.07861 A1 1.99720 0.00003 0.00003 0.00019 0.00022 1.99743 A2 2.12087 -0.00004 0.00018 0.00003 0.00021 2.12108 A3 2.16511 0.00001 -0.00021 -0.00023 -0.00044 2.16467 A4 1.90133 -0.00006 -0.00003 -0.00083 -0.00086 1.90047 A5 1.96445 0.00001 0.00006 0.00027 0.00034 1.96479 A6 1.88815 0.00005 0.00005 0.00073 0.00078 1.88893 A7 1.91638 0.00002 0.00004 -0.00010 -0.00006 1.91632 A8 1.85109 -0.00005 -0.00014 -0.00008 -0.00023 1.85086 A9 1.93856 0.00003 0.00000 -0.00002 -0.00002 1.93855 A10 1.91171 0.00000 0.00005 -0.00023 -0.00019 1.91152 A11 1.90722 0.00010 -0.00013 0.00092 0.00078 1.90800 A12 1.98901 -0.00024 -0.00004 -0.00204 -0.00208 1.98693 A13 1.95441 -0.00002 -0.00012 0.00062 0.00049 1.95490 A14 1.83074 0.00008 -0.00003 0.00006 0.00003 1.83077 A15 1.87059 0.00008 0.00029 0.00065 0.00094 1.87153 A16 1.91169 0.00000 0.00005 -0.00023 -0.00018 1.91151 A17 1.95441 -0.00002 -0.00012 0.00061 0.00049 1.95490 A18 1.83075 0.00008 -0.00003 0.00006 0.00003 1.83077 A19 1.90721 0.00009 -0.00013 0.00093 0.00080 1.90800 A20 1.98902 -0.00024 -0.00004 -0.00206 -0.00210 1.98692 A21 1.87060 0.00008 0.00029 0.00065 0.00094 1.87155 A22 1.90131 -0.00006 -0.00003 -0.00083 -0.00086 1.90045 A23 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91632 A24 1.85102 -0.00005 -0.00014 -0.00004 -0.00018 1.85085 A25 1.96446 0.00001 0.00006 0.00027 0.00034 1.96479 A26 1.88822 0.00005 0.00005 0.00068 0.00073 1.88896 A27 1.93855 0.00003 0.00000 -0.00001 -0.00001 1.93854 A28 1.99720 0.00003 0.00003 0.00020 0.00023 1.99743 A29 2.16511 0.00001 -0.00021 -0.00023 -0.00044 2.16467 A30 2.12088 -0.00004 0.00018 0.00003 0.00021 2.12109 A31 1.91179 0.00000 -0.00008 0.00020 0.00012 1.91191 A32 1.90667 -0.00006 -0.00009 -0.00027 -0.00036 1.90631 A33 1.90864 0.00003 0.00002 0.00022 0.00024 1.90888 A34 1.86513 -0.00001 0.00010 -0.00027 -0.00017 1.86496 A35 1.93419 0.00003 -0.00001 0.00021 0.00020 1.93440 A36 1.93683 0.00000 0.00005 -0.00010 -0.00005 1.93677 A37 1.90866 0.00003 0.00002 0.00021 0.00023 1.90889 A38 1.90676 -0.00006 -0.00009 -0.00033 -0.00042 1.90633 A39 1.91169 0.00000 -0.00008 0.00026 0.00019 1.91188 A40 1.93684 0.00000 0.00005 -0.00011 -0.00006 1.93678 A41 1.93419 0.00003 -0.00001 0.00021 0.00021 1.93440 A42 1.86511 -0.00001 0.00010 -0.00026 -0.00016 1.86496 A43 1.89608 -0.00012 -0.00003 0.00093 0.00090 1.89698 A44 1.89606 -0.00012 -0.00003 0.00094 0.00091 1.89697 A45 1.88424 0.00009 0.00009 0.00053 0.00062 1.88486 A46 1.89992 -0.00009 0.00014 -0.00086 -0.00072 1.89920 A47 1.92992 -0.00005 0.00010 -0.00013 -0.00004 1.92988 A48 1.89992 -0.00009 0.00014 -0.00086 -0.00072 1.89920 A49 1.92993 -0.00005 0.00010 -0.00014 -0.00004 1.92989 A50 1.91914 0.00019 -0.00055 0.00142 0.00087 1.92001 D1 0.99549 0.00003 -0.00006 0.00079 0.00073 0.99622 D2 3.12524 0.00002 0.00001 0.00026 0.00027 3.12551 D3 -1.00934 0.00010 0.00009 0.00094 0.00103 -1.00832 D4 -2.14605 0.00000 -0.00007 0.00078 0.00072 -2.14533 D5 -0.01630 -0.00002 0.00001 0.00026 0.00026 -0.01604 D6 2.13230 0.00006 0.00009 0.00093 0.00102 2.13332 D7 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D8 -3.14153 -0.00004 0.00000 -0.00001 -0.00001 -3.14154 D9 3.14151 0.00004 0.00000 0.00002 0.00003 3.14154 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 -0.94501 -0.00001 0.00005 -0.00051 -0.00046 -0.94546 D12 -3.09193 -0.00004 0.00026 -0.00172 -0.00145 -3.09338 D13 1.09941 -0.00005 0.00002 -0.00187 -0.00185 1.09756 D14 -3.10360 0.00000 -0.00003 -0.00024 -0.00027 -3.10387 D15 1.03266 -0.00003 0.00018 -0.00145 -0.00127 1.03139 D16 -1.05919 -0.00004 -0.00007 -0.00159 -0.00166 -1.06085 D17 1.08370 -0.00001 0.00003 -0.00011 -0.00009 1.08362 D18 -1.06322 -0.00004 0.00024 -0.00132 -0.00108 -1.06430 D19 3.12812 -0.00005 -0.00001 -0.00147 -0.00148 3.12664 D20 3.07893 -0.00003 -0.00014 -0.00041 -0.00055 3.07838 D21 -1.16678 -0.00008 -0.00011 -0.00077 -0.00089 -1.16767 D22 0.95608 -0.00009 -0.00009 -0.00093 -0.00103 0.95506 D23 1.04133 0.00004 -0.00006 0.00025 0.00019 1.04152 D24 3.07881 0.00000 -0.00003 -0.00012 -0.00015 3.07866 D25 -1.08151 -0.00002 -0.00001 -0.00028 -0.00029 -1.08180 D26 -1.04003 0.00004 -0.00002 0.00043 0.00040 -1.03963 D27 0.99744 0.00000 0.00000 0.00006 0.00006 0.99751 D28 3.12031 -0.00002 0.00002 -0.00010 -0.00008 3.12023 D29 -0.00008 0.00000 0.00000 0.00004 0.00004 -0.00004 D30 -2.11877 -0.00011 0.00022 -0.00139 -0.00117 -2.11994 D31 2.14147 -0.00023 -0.00004 -0.00250 -0.00255 2.13893 D32 2.11863 0.00010 -0.00022 0.00144 0.00122 2.11985 D33 -0.00006 0.00000 0.00000 0.00002 0.00001 -0.00004 D34 -2.02300 -0.00013 -0.00026 -0.00110 -0.00136 -2.02436 D35 -2.14163 0.00023 0.00004 0.00255 0.00260 -2.13903 D36 2.02287 0.00013 0.00026 0.00113 0.00139 2.02426 D37 -0.00007 0.00000 0.00000 0.00002 0.00001 -0.00006 D38 -1.85747 0.00004 0.00001 -0.00192 -0.00191 -1.85938 D39 0.23324 -0.00004 0.00002 -0.00331 -0.00328 0.22995 D40 2.31334 0.00001 0.00000 -0.00226 -0.00226 2.31109 D41 0.94513 0.00001 -0.00005 0.00046 0.00040 0.94553 D42 3.10372 0.00000 0.00003 0.00018 0.00021 3.10394 D43 -1.08363 0.00001 -0.00002 0.00009 0.00006 -1.08357 D44 3.09203 0.00004 -0.00026 0.00168 0.00141 3.09345 D45 -1.03256 0.00003 -0.00018 0.00140 0.00122 -1.03134 D46 1.06327 0.00004 -0.00024 0.00131 0.00107 1.06435 D47 -1.09929 0.00005 -0.00002 0.00182 0.00180 -1.09749 D48 1.05930 0.00004 0.00007 0.00154 0.00161 1.06092 D49 -3.12805 0.00005 0.00001 0.00145 0.00146 -3.12659 D50 -0.23311 0.00004 -0.00002 0.00328 0.00326 -0.22985 D51 1.85758 -0.00004 -0.00001 0.00189 0.00189 1.85947 D52 -2.31323 -0.00001 0.00000 0.00223 0.00224 -2.31100 D53 -0.99547 -0.00003 0.00006 -0.00081 -0.00075 -0.99622 D54 2.14603 0.00000 0.00007 -0.00078 -0.00071 2.14532 D55 -3.12522 -0.00001 -0.00001 -0.00027 -0.00029 -3.12550 D56 0.01628 0.00002 -0.00001 -0.00024 -0.00025 0.01603 D57 1.00932 -0.00010 -0.00009 -0.00092 -0.00101 1.00831 D58 -2.13237 -0.00006 -0.00009 -0.00089 -0.00098 -2.13335 D59 1.08177 0.00002 0.00000 0.00011 0.00012 1.08189 D60 -3.07847 0.00000 0.00002 -0.00010 -0.00008 -3.07855 D61 -1.04102 -0.00004 0.00005 -0.00045 -0.00040 -1.04142 D62 -0.95581 0.00009 0.00009 0.00076 0.00085 -0.95496 D63 1.16714 0.00008 0.00010 0.00055 0.00065 1.16779 D64 -3.07860 0.00003 0.00013 0.00020 0.00033 -3.07827 D65 -3.12009 0.00002 -0.00003 -0.00004 -0.00007 -3.12016 D66 -0.99714 0.00000 -0.00001 -0.00025 -0.00027 -0.99741 D67 1.04031 -0.00004 0.00001 -0.00060 -0.00059 1.03972 D68 -0.00019 0.00000 0.00001 0.00012 0.00013 -0.00007 D69 -2.10489 0.00005 0.00007 0.00047 0.00054 -2.10435 D70 2.10897 0.00004 -0.00008 0.00072 0.00064 2.10961 D71 -2.10946 -0.00004 0.00009 -0.00041 -0.00031 -2.10977 D72 2.06903 0.00001 0.00016 -0.00006 0.00010 2.06913 D73 -0.00030 0.00000 0.00001 0.00019 0.00020 -0.00010 D74 2.10438 -0.00005 -0.00006 -0.00014 -0.00020 2.10417 D75 -0.00032 0.00000 0.00001 0.00020 0.00021 -0.00011 D76 -2.06965 0.00000 -0.00015 0.00046 0.00031 -2.06934 D77 0.38947 -0.00005 0.00007 -0.00555 -0.00548 0.38399 D78 2.44927 -0.00016 0.00037 -0.00675 -0.00639 2.44288 D79 -1.72387 -0.00001 -0.00017 -0.00563 -0.00580 -1.72967 D80 -0.38952 0.00005 -0.00007 0.00556 0.00549 -0.38403 D81 -2.44932 0.00016 -0.00037 0.00676 0.00639 -2.44292 D82 1.72381 0.00001 0.00017 0.00564 0.00581 1.72962 Item Value Threshold Converged? Maximum Force 0.000386 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.005847 0.001800 NO RMS Displacement 0.001265 0.001200 NO Predicted change in Energy=-5.039040D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627417 -0.669690 -1.487177 2 6 0 0.732164 -1.294657 -0.115414 3 6 0 -0.434849 -0.776816 0.762081 4 6 0 -0.434949 0.777124 0.761699 5 6 0 0.732046 1.294678 -0.116006 6 6 0 0.627364 0.669081 -1.487482 7 1 0 0.558841 -1.277962 -2.385009 8 1 0 0.713297 -2.387918 -0.149472 9 1 0 0.713083 2.387922 -0.150552 10 1 0 0.558735 1.276936 -2.385593 11 1 0 -0.337817 1.188480 1.774076 12 1 0 -0.337623 -1.187661 1.774655 13 6 0 2.038568 -0.777841 0.556934 14 1 0 2.103738 -1.167930 1.580622 15 1 0 2.903110 -1.169434 0.012593 16 6 0 2.038468 0.778285 0.556632 17 1 0 2.903016 1.169780 0.012231 18 1 0 2.103485 1.168781 1.580175 19 8 0 -1.724929 1.143255 0.279217 20 8 0 -1.724816 -1.143343 0.279855 21 6 0 -2.341778 -0.000231 -0.276844 22 1 0 -3.402813 -0.000210 0.001041 23 1 0 -2.239557 -0.000526 -1.372038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511055 0.000000 3 C 2.489788 1.549218 0.000000 4 C 2.877383 2.534513 1.553940 0.000000 5 C 2.397873 2.589335 2.534515 1.549227 0.000000 6 C 1.338771 2.397878 2.877403 2.489778 1.511052 7 H 1.086647 2.276265 3.338075 3.887515 3.434655 8 H 2.179252 1.093954 2.178260 3.488007 3.682795 9 H 3.338097 3.682796 3.488009 2.178266 1.093954 10 H 2.145046 3.434659 3.887539 3.338063 2.276264 11 H 3.875595 3.298636 2.212676 1.097066 2.174464 12 H 3.440805 2.174455 1.097065 2.212676 3.298605 13 C 2.486249 1.557512 2.481910 2.928845 2.540706 14 H 3.440807 2.184906 2.695812 3.301333 3.290064 15 H 2.770890 2.178319 3.443523 3.936100 3.286625 16 C 2.874864 2.540701 2.928796 2.481903 1.557511 17 H 3.287890 3.286692 3.936096 3.443529 2.178338 18 H 3.868772 3.289996 3.301177 2.695727 2.184886 19 O 3.455496 3.483742 2.363078 1.425093 2.493162 20 O 2.979891 2.493168 1.425097 2.363076 3.483795 21 C 3.275546 3.339269 2.306258 2.306263 3.339319 22 H 4.348074 4.334419 3.160871 3.160865 4.334454 23 H 2.946282 3.476350 2.900701 2.900722 3.476435 6 7 8 9 10 6 C 0.000000 7 H 2.145048 0.000000 8 H 3.338098 2.500697 0.000000 9 H 2.179253 4.295963 4.775839 0.000000 10 H 1.086647 2.554899 4.295961 2.500704 0.000000 11 H 3.440800 4.917857 4.194698 2.499448 4.256110 12 H 3.875594 4.256126 2.499462 4.194663 4.917861 13 C 2.874843 3.330878 2.201749 3.504212 3.882073 14 H 3.868792 4.257352 2.532769 4.192251 4.908693 15 H 3.287763 3.354978 2.511225 4.180624 4.151159 16 C 2.486270 3.882100 3.504211 2.201746 3.330908 17 H 2.770999 4.151309 4.180697 2.511210 3.355101 18 H 3.440807 4.908683 4.192184 2.532773 4.257378 19 O 2.979824 4.263332 4.312529 2.770884 3.512009 20 O 3.455591 3.512081 2.770863 4.312590 4.263446 21 C 3.275580 3.806646 3.879531 3.879613 3.806699 22 H 4.348100 4.797977 4.760899 4.760961 4.798019 23 H 2.946343 3.238670 3.989193 3.989335 3.238772 11 12 13 14 15 11 H 0.000000 12 H 2.376141 0.000000 13 C 3.315880 2.701311 0.000000 14 H 3.398717 2.449139 1.097430 0.000000 15 H 4.377920 3.688841 1.094114 1.760032 0.000000 16 C 2.701325 3.315770 1.556126 2.200129 2.199362 17 H 3.688827 4.377831 2.199364 2.926360 2.339213 18 H 2.449070 3.398478 2.200131 2.336711 2.926425 19 O 2.039786 3.097438 4.234578 4.657673 5.180576 20 O 3.097396 2.039779 3.791230 4.043566 4.635711 21 C 3.104056 3.104074 4.526290 4.957450 5.381418 22 H 3.735081 3.735122 5.524704 5.846430 6.413414 23 H 3.863727 3.863719 4.756838 5.380079 5.452576 16 17 18 19 20 16 C 0.000000 17 H 1.094113 0.000000 18 H 1.097432 1.760028 0.000000 19 O 3.791216 4.635716 4.043501 0.000000 20 O 4.234568 5.180637 4.657537 2.286599 0.000000 21 C 4.526292 5.381483 4.957366 1.413247 1.413245 22 H 5.524696 6.413461 5.846326 2.049436 2.049430 23 H 4.756870 5.452695 5.380043 2.073577 2.073582 21 22 23 21 C 0.000000 22 H 1.096820 0.000000 23 H 1.099955 1.799586 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 -0.633703 -0.669329 1.480138 2 6 0 -0.730879 -1.294663 0.107986 3 6 0 0.440902 -0.776979 -0.763226 4 6 0 0.440904 0.776961 -0.763252 5 6 0 -0.730923 1.294672 0.107897 6 6 0 -0.633733 0.669442 1.480091 7 1 0 -0.570019 -1.277361 2.378494 8 1 0 -0.712132 -2.387914 0.142434 9 1 0 -0.712216 2.387926 0.142259 10 1 0 -0.570072 1.277537 2.378406 11 1 0 0.349307 1.188044 -1.776255 12 1 0 0.349261 -1.188097 -1.776210 13 6 0 -2.033604 -0.778106 -0.571661 14 1 0 -2.093129 -1.168467 -1.595588 15 1 0 -2.901097 -1.169609 -0.031971 16 6 0 -2.033600 0.778020 -0.571767 17 1 0 -2.901149 1.169604 -0.032224 18 1 0 -2.093022 1.168244 -1.595754 19 8 0 1.728194 1.143299 -0.273792 20 8 0 1.728225 -1.143299 -0.273829 21 6 0 2.342051 -0.000002 0.285947 22 1 0 3.404595 0.000013 0.013891 23 1 0 2.233820 -0.000016 1.380564 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400931 1.1622050 1.0594421 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 674.9025048531 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: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex2\endo_B3LYP_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000435 0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.585707250 A.U. after 7 cycles NFock= 7 Conv=0.88D-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 -0.000024460 0.000096364 -0.000004550 2 6 0.000078661 -0.000026712 -0.000000312 3 6 0.000022740 0.000053819 0.000169149 4 6 0.000026962 -0.000053096 0.000167078 5 6 0.000075942 0.000026281 0.000002994 6 6 -0.000023371 -0.000097384 -0.000005219 7 1 -0.000011951 -0.000044711 0.000011908 8 1 -0.000004469 0.000022646 0.000017320 9 1 -0.000004691 -0.000022605 0.000016844 10 1 -0.000011879 0.000045044 0.000011909 11 1 -0.000002293 -0.000042792 -0.000022235 12 1 -0.000002013 0.000042743 -0.000022026 13 6 -0.000059653 0.000033928 -0.000041245 14 1 0.000009651 -0.000026056 -0.000013909 15 1 -0.000006403 -0.000022957 0.000017176 16 6 -0.000059263 -0.000033243 -0.000040021 17 1 -0.000007029 0.000023184 0.000015841 18 1 0.000010611 0.000025121 -0.000014314 19 8 0.000126205 0.000132057 -0.000146906 20 8 0.000128243 -0.000131726 -0.000147385 21 6 -0.000417646 0.000000084 -0.000186381 22 1 0.000082226 0.000000100 0.000078689 23 1 0.000073879 -0.000000091 0.000135595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000417646 RMS 0.000083439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000133935 RMS 0.000032665 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= -6.31D-06 DEPred=-5.04D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.83D-02 DXNew= 8.4853D-01 5.4957D-02 Trust test= 1.25D+00 RLast= 1.83D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00626 0.00723 0.01164 0.01620 Eigenvalues --- 0.01839 0.01963 0.02959 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04615 0.04852 0.04891 Eigenvalues --- 0.04943 0.05016 0.05473 0.06535 0.06675 Eigenvalues --- 0.07456 0.07566 0.07740 0.07888 0.08383 Eigenvalues --- 0.08481 0.08780 0.09215 0.10140 0.10355 Eigenvalues --- 0.11746 0.12151 0.12553 0.15300 0.16000 Eigenvalues --- 0.16852 0.18523 0.21830 0.23896 0.24230 Eigenvalues --- 0.25539 0.25940 0.27248 0.28067 0.28840 Eigenvalues --- 0.29995 0.32700 0.32906 0.33020 0.33085 Eigenvalues --- 0.33194 0.33201 0.33363 0.33381 0.33875 Eigenvalues --- 0.34491 0.35558 0.35919 0.36215 0.37127 Eigenvalues --- 0.39083 0.39434 0.52168 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.41676196D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39581 -0.35571 -0.06358 0.02348 Iteration 1 RMS(Cart)= 0.00121802 RMS(Int)= 0.00000256 Iteration 2 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85548 0.00000 -0.00029 0.00009 -0.00020 2.85528 R2 2.52991 -0.00004 0.00003 0.00002 0.00005 2.52996 R3 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R4 2.92760 -0.00001 0.00023 -0.00003 0.00020 2.92780 R5 2.06727 -0.00002 0.00019 -0.00012 0.00006 2.06733 R6 2.94327 -0.00007 -0.00004 -0.00032 -0.00036 2.94291 R7 2.93652 -0.00006 0.00076 -0.00056 0.00020 2.93672 R8 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R9 2.69304 0.00006 -0.00031 0.00003 -0.00027 2.69277 R10 2.92761 -0.00001 0.00022 -0.00004 0.00019 2.92780 R11 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R12 2.69304 0.00006 -0.00030 0.00004 -0.00027 2.69277 R13 2.85547 0.00000 -0.00028 0.00009 -0.00019 2.85528 R14 2.06727 -0.00002 0.00019 -0.00012 0.00006 2.06733 R15 2.94327 -0.00007 -0.00004 -0.00032 -0.00036 2.94291 R16 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R17 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R18 2.06758 -0.00001 0.00020 -0.00013 0.00008 2.06765 R19 2.94065 0.00001 -0.00025 0.00005 -0.00019 2.94046 R20 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 R21 2.07385 0.00000 0.00008 -0.00005 0.00003 2.07388 R22 2.67065 0.00013 0.00035 0.00008 0.00043 2.67108 R23 2.67065 0.00013 0.00035 0.00008 0.00044 2.67108 R24 2.07269 -0.00006 0.00010 -0.00013 -0.00003 2.07266 R25 2.07861 -0.00013 0.00014 -0.00038 -0.00024 2.07837 A1 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A2 2.12108 -0.00004 -0.00007 -0.00010 -0.00017 2.12091 A3 2.16467 0.00005 0.00001 0.00015 0.00017 2.16484 A4 1.90047 -0.00003 -0.00030 -0.00032 -0.00062 1.89985 A5 1.96479 0.00001 0.00005 0.00014 0.00020 1.96498 A6 1.88893 0.00001 0.00024 0.00015 0.00039 1.88932 A7 1.91632 0.00000 -0.00007 -0.00012 -0.00020 1.91612 A8 1.85086 0.00002 0.00010 0.00016 0.00026 1.85112 A9 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A10 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A11 1.90800 0.00003 0.00047 0.00003 0.00049 1.90850 A12 1.98693 -0.00007 -0.00070 -0.00047 -0.00117 1.98576 A13 1.95490 -0.00002 0.00031 -0.00039 -0.00007 1.95482 A14 1.83077 0.00003 0.00003 0.00016 0.00019 1.83096 A15 1.87153 0.00003 0.00003 0.00059 0.00062 1.87215 A16 1.91151 0.00000 -0.00015 0.00008 -0.00007 1.91144 A17 1.95490 -0.00002 0.00031 -0.00039 -0.00008 1.95482 A18 1.83077 0.00003 0.00003 0.00016 0.00018 1.83096 A19 1.90800 0.00003 0.00047 0.00003 0.00050 1.90850 A20 1.98692 -0.00007 -0.00071 -0.00047 -0.00118 1.98575 A21 1.87155 0.00003 0.00003 0.00058 0.00061 1.87216 A22 1.90045 -0.00003 -0.00029 -0.00031 -0.00061 1.89984 A23 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A24 1.85085 0.00002 0.00011 0.00017 0.00029 1.85114 A25 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A26 1.88896 0.00001 0.00022 0.00014 0.00036 1.88931 A27 1.93854 0.00000 -0.00001 -0.00002 -0.00003 1.93851 A28 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A29 2.16467 0.00005 0.00001 0.00015 0.00017 2.16484 A30 2.12109 -0.00004 -0.00007 -0.00010 -0.00017 2.12091 A31 1.91191 -0.00001 0.00015 -0.00026 -0.00012 1.91179 A32 1.90631 -0.00001 0.00001 -0.00008 -0.00007 1.90624 A33 1.90888 0.00000 0.00007 0.00000 0.00006 1.90895 A34 1.86496 -0.00001 -0.00017 -0.00012 -0.00028 1.86468 A35 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A36 1.93677 0.00002 -0.00012 0.00028 0.00016 1.93693 A37 1.90889 0.00000 0.00006 -0.00001 0.00006 1.90895 A38 1.90633 -0.00001 -0.00002 -0.00009 -0.00010 1.90623 A39 1.91188 -0.00001 0.00017 -0.00025 -0.00008 1.91180 A40 1.93678 0.00002 -0.00013 0.00028 0.00015 1.93693 A41 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A42 1.86496 -0.00001 -0.00016 -0.00011 -0.00028 1.86468 A43 1.89698 0.00001 0.00049 0.00059 0.00107 1.89805 A44 1.89697 0.00001 0.00049 0.00059 0.00108 1.89805 A45 1.88486 -0.00005 0.00011 0.00010 0.00020 1.88506 A46 1.89920 0.00002 -0.00041 0.00048 0.00007 1.89927 A47 1.92988 -0.00004 -0.00012 -0.00060 -0.00072 1.92916 A48 1.89920 0.00002 -0.00041 0.00048 0.00007 1.89927 A49 1.92989 -0.00004 -0.00012 -0.00061 -0.00072 1.92916 A50 1.92001 0.00009 0.00092 0.00018 0.00110 1.92111 D1 0.99622 0.00002 0.00038 0.00018 0.00056 0.99678 D2 3.12551 0.00000 0.00011 -0.00010 0.00001 3.12552 D3 -1.00832 0.00001 0.00030 0.00007 0.00037 -1.00795 D4 -2.14533 0.00002 0.00041 0.00075 0.00116 -2.14417 D5 -0.01604 0.00000 0.00014 0.00046 0.00060 -0.01543 D6 2.13332 0.00000 0.00033 0.00064 0.00097 2.13429 D7 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D8 -3.14154 0.00000 0.00003 0.00058 0.00061 -3.14093 D9 3.14154 0.00000 -0.00003 -0.00058 -0.00061 3.14093 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.94546 -0.00002 -0.00025 -0.00024 -0.00049 -0.94595 D12 -3.09338 -0.00001 -0.00084 0.00018 -0.00066 -3.09405 D13 1.09756 -0.00002 -0.00075 -0.00028 -0.00104 1.09653 D14 -3.10387 -0.00001 -0.00007 -0.00013 -0.00020 -3.10407 D15 1.03139 0.00000 -0.00066 0.00029 -0.00037 1.03102 D16 -1.06085 0.00000 -0.00057 -0.00017 -0.00075 -1.06159 D17 1.08362 -0.00001 -0.00007 -0.00013 -0.00020 1.08342 D18 -1.06430 0.00000 -0.00066 0.00029 -0.00037 -1.06467 D19 3.12664 -0.00001 -0.00057 -0.00017 -0.00075 3.12590 D20 3.07838 0.00000 -0.00008 -0.00001 -0.00010 3.07829 D21 -1.16767 -0.00002 -0.00020 -0.00035 -0.00054 -1.16821 D22 0.95506 -0.00001 -0.00030 -0.00005 -0.00035 0.95471 D23 1.04152 0.00002 0.00010 0.00019 0.00029 1.04182 D24 3.07866 0.00000 -0.00001 -0.00014 -0.00015 3.07850 D25 -1.08180 0.00001 -0.00012 0.00015 0.00004 -1.08176 D26 -1.03963 0.00002 0.00014 0.00026 0.00040 -1.03923 D27 0.99751 -0.00001 0.00003 -0.00008 -0.00005 0.99745 D28 3.12023 0.00001 -0.00008 0.00022 0.00014 3.12037 D29 -0.00004 0.00000 0.00002 0.00001 0.00003 -0.00001 D30 -2.11994 -0.00002 -0.00069 0.00018 -0.00050 -2.12044 D31 2.13893 -0.00006 -0.00089 -0.00041 -0.00130 2.13762 D32 2.11985 0.00002 0.00071 -0.00016 0.00055 2.12040 D33 -0.00004 0.00000 0.00001 0.00001 0.00002 -0.00002 D34 -2.02436 -0.00004 -0.00020 -0.00058 -0.00078 -2.02514 D35 -2.13903 0.00006 0.00091 0.00044 0.00136 -2.13767 D36 2.02426 0.00004 0.00021 0.00061 0.00082 2.02508 D37 -0.00006 0.00000 0.00001 0.00002 0.00003 -0.00003 D38 -1.85938 -0.00002 -0.00095 -0.00206 -0.00301 -1.86238 D39 0.22995 -0.00003 -0.00151 -0.00213 -0.00363 0.22632 D40 2.31109 -0.00003 -0.00112 -0.00221 -0.00333 2.30776 D41 0.94553 0.00002 0.00022 0.00022 0.00044 0.94597 D42 3.10394 0.00001 0.00004 0.00011 0.00015 3.10409 D43 -1.08357 0.00001 0.00005 0.00012 0.00017 -1.08340 D44 3.09345 0.00001 0.00082 -0.00020 0.00063 3.09407 D45 -1.03134 0.00000 0.00064 -0.00031 0.00033 -1.03100 D46 1.06435 0.00000 0.00065 -0.00030 0.00036 1.06470 D47 -1.09749 0.00002 0.00073 0.00026 0.00099 -1.09650 D48 1.06092 0.00000 0.00055 0.00015 0.00070 1.06161 D49 -3.12659 0.00001 0.00056 0.00016 0.00072 -3.12587 D50 -0.22985 0.00003 0.00150 0.00209 0.00359 -0.22626 D51 1.85947 0.00002 0.00094 0.00203 0.00297 1.86243 D52 -2.31100 0.00003 0.00111 0.00218 0.00329 -2.30770 D53 -0.99622 -0.00002 -0.00038 -0.00018 -0.00056 -0.99678 D54 2.14532 -0.00002 -0.00041 -0.00074 -0.00115 2.14417 D55 -3.12550 0.00000 -0.00011 0.00010 -0.00001 -3.12551 D56 0.01603 0.00000 -0.00014 -0.00046 -0.00060 0.01544 D57 1.00831 -0.00001 -0.00029 -0.00007 -0.00035 1.00795 D58 -2.13335 0.00000 -0.00031 -0.00063 -0.00094 -2.13428 D59 1.08189 -0.00001 0.00005 -0.00020 -0.00015 1.08174 D60 -3.07855 0.00000 -0.00007 0.00009 0.00001 -3.07854 D61 -1.04142 -0.00002 -0.00018 -0.00024 -0.00042 -1.04185 D62 -0.95496 0.00001 0.00023 0.00001 0.00023 -0.95473 D63 1.16779 0.00002 0.00010 0.00029 0.00040 1.16818 D64 -3.07827 0.00000 0.00000 -0.00004 -0.00004 -3.07831 D65 -3.12016 -0.00001 0.00002 -0.00025 -0.00023 -3.12039 D66 -0.99741 0.00001 -0.00011 0.00004 -0.00007 -0.99748 D67 1.03972 -0.00002 -0.00021 -0.00029 -0.00051 1.03921 D68 -0.00007 0.00000 0.00005 0.00003 0.00008 0.00001 D69 -2.10435 0.00000 0.00011 -0.00003 0.00007 -2.10427 D70 2.10961 0.00000 0.00035 -0.00018 0.00017 2.10978 D71 -2.10977 0.00000 -0.00022 0.00026 0.00004 -2.10974 D72 2.06913 0.00000 -0.00016 0.00019 0.00003 2.06916 D73 -0.00010 0.00000 0.00008 0.00004 0.00012 0.00003 D74 2.10417 0.00000 0.00003 0.00011 0.00014 2.10431 D75 -0.00011 0.00000 0.00009 0.00005 0.00013 0.00003 D76 -2.06934 0.00000 0.00033 -0.00010 0.00023 -2.06911 D77 0.38399 -0.00007 -0.00256 -0.00362 -0.00619 0.37780 D78 2.44288 -0.00007 -0.00321 -0.00273 -0.00595 2.43693 D79 -1.72967 0.00003 -0.00242 -0.00258 -0.00499 -1.73466 D80 -0.38403 0.00007 0.00257 0.00364 0.00621 -0.37783 D81 -2.44292 0.00007 0.00322 0.00274 0.00597 -2.43696 D82 1.72962 -0.00003 0.00242 0.00259 0.00501 1.73463 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.008308 0.001800 NO RMS Displacement 0.001217 0.001200 NO Predicted change in Energy=-1.518684D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627775 -0.669701 -1.486977 2 6 0 0.732904 -1.294636 -0.115346 3 6 0 -0.434737 -0.776885 0.761558 4 6 0 -0.434829 0.777159 0.761203 5 6 0 0.732762 1.294651 -0.115920 6 6 0 0.627702 0.669097 -1.487274 7 1 0 0.558415 -1.278106 -2.384631 8 1 0 0.714067 -2.387936 -0.149196 9 1 0 0.713802 2.387933 -0.150254 10 1 0 0.558275 1.277094 -2.385198 11 1 0 -0.338796 1.188425 1.773738 12 1 0 -0.338631 -1.187679 1.774278 13 6 0 2.038929 -0.777783 0.557273 14 1 0 2.103833 -1.168085 1.580915 15 1 0 2.903638 -1.169580 0.013261 16 6 0 2.038849 0.778242 0.556917 17 1 0 2.903504 1.169879 0.012705 18 1 0 2.103738 1.169019 1.580379 19 8 0 -1.723704 1.143522 0.276365 20 8 0 -1.723585 -1.143619 0.276930 21 6 0 -2.342937 -0.000218 -0.277102 22 1 0 -3.402823 -0.000208 0.005067 23 1 0 -2.243954 -0.000481 -1.372465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510949 0.000000 3 C 2.489243 1.549326 0.000000 4 C 2.876951 2.534615 1.554045 0.000000 5 C 2.397811 2.589287 2.534617 1.549326 0.000000 6 C 1.338798 2.397811 2.876958 2.489237 1.510949 7 H 1.086622 2.276043 3.337076 3.886762 3.434606 8 H 2.179320 1.093986 2.178235 3.488068 3.682784 9 H 3.338167 3.682784 3.488068 2.178233 1.093986 10 H 2.145144 3.434606 3.886770 3.337069 2.276044 11 H 3.875456 3.298904 2.212726 1.097082 2.174932 12 H 3.440643 2.174926 1.097081 2.212727 3.298892 13 C 2.486362 1.557323 2.482087 2.928977 2.540520 14 H 3.440798 2.184665 2.696056 3.301622 3.290008 15 H 2.771308 2.178134 3.443676 3.936315 3.286613 16 C 2.874921 2.540522 2.928980 2.482099 1.557321 17 H 3.288168 3.286600 3.936309 3.443682 2.178126 18 H 3.868854 3.290025 3.301646 2.696094 2.184671 19 O 3.453492 3.483242 2.363221 1.424952 2.492178 20 O 2.977392 2.492192 1.424951 2.363218 3.483264 21 C 3.276757 3.341029 2.307218 2.307221 3.341046 22 H 4.349729 4.335237 3.159912 3.159910 4.335247 23 H 2.950898 3.480929 2.903468 2.903481 3.480964 6 7 8 9 10 6 C 0.000000 7 H 2.145145 0.000000 8 H 3.338167 2.500623 0.000000 9 H 2.179320 4.296094 4.775869 0.000000 10 H 1.086622 2.555200 4.296094 2.500625 0.000000 11 H 3.440643 4.917397 4.194824 2.499706 4.255508 12 H 3.875453 4.255512 2.499708 4.194811 4.917396 13 C 2.874925 3.331222 2.201579 3.504043 3.882395 14 H 3.868848 4.257460 2.532345 4.192184 4.908941 15 H 3.288195 3.355851 2.510977 4.180673 4.152054 16 C 2.486356 3.882390 3.504044 2.201579 3.331215 17 H 2.771281 4.152022 4.180657 2.510978 3.355821 18 H 3.440800 4.908945 4.192200 2.532344 4.257457 19 O 2.977350 4.260663 4.312194 2.769837 3.508445 20 O 3.453535 3.508492 2.769847 4.312215 4.260712 21 C 3.276766 3.806904 3.881085 3.881109 3.806918 22 H 4.349734 4.799489 4.761704 4.761717 4.799497 23 H 2.950919 3.241925 3.993271 3.993324 3.241961 11 12 13 14 15 11 H 0.000000 12 H 2.376104 0.000000 13 C 3.316525 2.702204 0.000000 14 H 3.399524 2.450185 1.097448 0.000000 15 H 4.378681 3.689691 1.094155 1.759894 0.000000 16 C 2.702240 3.316507 1.556024 2.200223 2.199416 17 H 3.689729 4.378660 2.199416 2.926573 2.339459 18 H 2.450253 3.399528 2.200223 2.337104 2.926558 19 O 2.040125 3.097849 4.234114 4.657834 5.179957 20 O 3.097821 2.040119 3.790638 4.043526 4.634802 21 C 3.104093 3.104104 4.527862 4.958821 5.383147 22 H 3.732198 3.732220 5.524692 5.845554 6.413966 23 H 3.865452 3.865448 4.761426 5.384144 5.457540 16 17 18 19 20 16 C 0.000000 17 H 1.094155 0.000000 18 H 1.097448 1.759894 0.000000 19 O 3.790639 4.634789 4.043565 0.000000 20 O 4.234128 5.179965 4.657861 2.287141 0.000000 21 C 4.527873 5.383146 4.958858 1.413477 1.413476 22 H 5.524701 6.413964 5.845590 2.049674 2.049669 23 H 4.761441 5.457542 5.384185 2.073172 2.073175 21 22 23 21 C 0.000000 22 H 1.096804 0.000000 23 H 1.099827 1.800160 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 -0.632564 -0.669356 1.479930 2 6 0 -0.731202 -1.294642 0.107977 3 6 0 0.440519 -0.777039 -0.763556 4 6 0 0.440514 0.777006 -0.763592 5 6 0 -0.731221 1.294645 0.107900 6 6 0 -0.632574 0.669442 1.479890 7 1 0 -0.567390 -1.277531 2.378053 8 1 0 -0.712457 -2.387932 0.142190 9 1 0 -0.712488 2.387937 0.142048 10 1 0 -0.567409 1.277670 2.377978 11 1 0 0.349221 1.188011 -1.776670 12 1 0 0.349203 -1.188093 -1.776613 13 6 0 -2.034080 -0.778039 -0.570908 14 1 0 -2.094145 -1.168603 -1.594745 15 1 0 -2.901315 -1.169753 -0.030871 16 6 0 -2.034097 0.777985 -0.570944 17 1 0 -2.901326 1.169706 -0.030903 18 1 0 -2.094195 1.168501 -1.594797 19 8 0 1.727072 1.143570 -0.272788 20 8 0 1.727095 -1.143570 -0.272779 21 6 0 2.343765 0.000008 0.283873 22 1 0 3.404967 0.000013 0.006692 23 1 0 2.239631 0.000015 1.378758 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404772 1.1623272 1.0593462 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 674.9088065499 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: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex2\endo_B3LYP_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 -0.000234 0.000001 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.585709199 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 -0.000014534 0.000122158 -0.000036719 2 6 0.000011203 -0.000041001 0.000101370 3 6 0.000045286 0.000167416 0.000033430 4 6 0.000045938 -0.000167097 0.000032903 5 6 0.000010715 0.000040857 0.000101394 6 6 -0.000014542 -0.000122196 -0.000036950 7 1 -0.000004113 -0.000033725 -0.000013963 8 1 -0.000003135 0.000043236 -0.000003879 9 1 -0.000002985 -0.000043184 -0.000004065 10 1 -0.000004114 0.000033815 -0.000013885 11 1 0.000001585 -0.000024737 -0.000026079 12 1 0.000001525 0.000025023 -0.000025929 13 6 0.000019128 -0.000026737 -0.000028184 14 1 0.000003333 0.000002685 -0.000007305 15 1 -0.000015017 0.000007281 0.000018916 16 6 0.000019412 0.000026425 -0.000028212 17 1 -0.000014770 -0.000007384 0.000019360 18 1 0.000002822 -0.000002497 -0.000007305 19 8 -0.000066018 0.000092677 -0.000070554 20 8 -0.000065268 -0.000093234 -0.000071706 21 6 0.000025974 0.000000166 0.000002636 22 1 0.000044607 0.000000203 0.000008097 23 1 -0.000027030 -0.000000151 0.000056628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167416 RMS 0.000050561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110973 RMS 0.000021317 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= -1.95D-06 DEPred=-1.52D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-02 DXNew= 8.4853D-01 5.1544D-02 Trust test= 1.28D+00 RLast= 1.72D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00516 0.00626 0.01164 0.01621 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 0.06881 Eigenvalues --- 0.07491 0.07567 0.07741 0.07924 0.08388 Eigenvalues --- 0.08443 0.08791 0.09271 0.10145 0.10583 Eigenvalues --- 0.11747 0.12150 0.12700 0.15074 0.16000 Eigenvalues --- 0.16846 0.18526 0.21789 0.24091 0.24229 Eigenvalues --- 0.25539 0.25925 0.27387 0.28067 0.28676 Eigenvalues --- 0.30306 0.32831 0.32906 0.33020 0.33154 Eigenvalues --- 0.33195 0.33213 0.33380 0.33386 0.33901 Eigenvalues --- 0.34225 0.35737 0.35931 0.36215 0.37027 Eigenvalues --- 0.39095 0.39548 0.52346 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.57091630D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34967 -0.40268 0.04011 0.01291 -0.00002 Iteration 1 RMS(Cart)= 0.00072121 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000028 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 -0.00009 2.52987 R3 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R4 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R5 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R6 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R7 2.93672 -0.00011 -0.00006 -0.00039 -0.00045 2.93627 R8 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R9 2.69277 0.00007 0.00002 0.00001 0.00003 2.69280 R10 2.92780 -0.00002 0.00001 -0.00003 -0.00002 2.92778 R11 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R12 2.69277 0.00007 0.00002 0.00001 0.00003 2.69280 R13 2.85528 0.00005 -0.00001 0.00015 0.00014 2.85542 R14 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R15 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R16 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R17 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R18 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R19 2.94046 -0.00001 -0.00004 -0.00004 -0.00009 2.94037 R20 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R21 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R22 2.67108 0.00000 0.00016 -0.00006 0.00011 2.67119 R23 2.67108 0.00000 0.00016 -0.00006 0.00011 2.67119 R24 2.07266 -0.00004 -0.00006 -0.00003 -0.00009 2.07257 R25 2.07837 -0.00006 -0.00015 -0.00001 -0.00016 2.07822 A1 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A2 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A3 2.16484 0.00002 0.00012 0.00007 0.00019 2.16503 A4 1.89985 -0.00002 -0.00017 -0.00016 -0.00033 1.89952 A5 1.96498 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 1.85112 0.00002 0.00009 0.00017 0.00026 1.85138 A9 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A10 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A11 1.90850 0.00000 0.00013 -0.00002 0.00012 1.90861 A12 1.98576 -0.00002 -0.00034 -0.00010 -0.00044 1.98533 A13 1.95482 -0.00001 -0.00003 -0.00008 -0.00012 1.95471 A14 1.83096 0.00003 0.00008 0.00019 0.00027 1.83123 A15 1.87215 0.00000 0.00016 -0.00003 0.00014 1.87229 A16 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91147 A17 1.95482 -0.00001 -0.00004 -0.00008 -0.00012 1.95471 A18 1.83096 0.00003 0.00008 0.00019 0.00027 1.83123 A19 1.90850 0.00000 0.00014 -0.00002 0.00011 1.90862 A20 1.98575 -0.00002 -0.00034 -0.00009 -0.00043 1.98531 A21 1.87216 0.00000 0.00016 -0.00003 0.00013 1.87229 A22 1.89984 -0.00002 -0.00017 -0.00015 -0.00033 1.89952 A23 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A24 1.85114 0.00002 0.00010 0.00016 0.00026 1.85139 A25 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96493 A26 1.88931 0.00001 0.00009 0.00008 0.00017 1.88948 A27 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A28 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A29 2.16484 0.00002 0.00012 0.00007 0.00019 2.16503 A30 2.12091 -0.00002 -0.00011 -0.00002 -0.00013 2.12079 A31 1.91179 0.00000 -0.00005 0.00006 0.00001 1.91180 A32 1.90624 0.00001 -0.00003 0.00011 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 1.90623 0.00001 -0.00004 0.00012 0.00008 1.90631 A39 1.91180 0.00000 -0.00004 0.00005 0.00001 1.91181 A40 1.93693 0.00001 0.00008 -0.00005 0.00004 1.93697 A41 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A42 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86459 A43 1.89805 -0.00005 0.00027 -0.00014 0.00013 1.89818 A44 1.89805 -0.00005 0.00027 -0.00014 0.00013 1.89818 A45 1.88506 0.00004 0.00005 0.00046 0.00050 1.88556 A46 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A47 1.92916 0.00000 -0.00026 0.00017 -0.00009 1.92907 A48 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A49 1.92916 0.00000 -0.00026 0.00016 -0.00009 1.92907 A50 1.92111 0.00000 0.00039 -0.00027 0.00012 1.92123 D1 0.99678 0.00001 0.00015 0.00012 0.00027 0.99704 D2 3.12552 0.00000 -0.00002 -0.00005 -0.00007 3.12545 D3 -1.00795 -0.00001 0.00007 -0.00003 0.00004 -1.00791 D4 -2.14417 0.00001 0.00034 0.00014 0.00048 -2.14370 D5 -0.01543 0.00000 0.00017 -0.00003 0.00014 -0.01529 D6 2.13429 -0.00001 0.00027 -0.00002 0.00025 2.13454 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14093 0.00000 0.00020 0.00002 0.00021 -3.14072 D9 3.14093 0.00000 -0.00019 -0.00002 -0.00021 3.14072 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.94595 -0.00002 -0.00014 -0.00016 -0.00030 -0.94626 D12 -3.09405 -0.00001 -0.00018 -0.00006 -0.00025 -3.09430 D13 1.09653 0.00000 -0.00027 0.00005 -0.00022 1.09630 D14 -3.10407 0.00000 -0.00005 0.00006 0.00001 -3.10406 D15 1.03102 0.00001 -0.00009 0.00016 0.00006 1.03108 D16 -1.06159 0.00002 -0.00018 0.00027 0.00009 -1.06150 D17 1.08342 0.00000 -0.00006 -0.00006 -0.00013 1.08329 D18 -1.06467 0.00001 -0.00010 0.00003 -0.00007 -1.06475 D19 3.12590 0.00002 -0.00019 0.00014 -0.00004 3.12585 D20 3.07829 0.00000 0.00001 -0.00005 -0.00003 3.07825 D21 -1.16821 0.00000 -0.00015 0.00006 -0.00009 -1.16831 D22 0.95471 0.00001 -0.00007 0.00005 -0.00002 0.95469 D23 1.04182 0.00001 0.00012 0.00001 0.00013 1.04195 D24 3.07850 0.00001 -0.00005 0.00012 0.00007 3.07857 D25 -1.08176 0.00002 0.00004 0.00011 0.00015 -1.08162 D26 -1.03923 0.00000 0.00014 -0.00011 0.00004 -1.03920 D27 0.99745 0.00000 -0.00003 0.00000 -0.00003 0.99743 D28 3.12037 0.00001 0.00006 -0.00001 0.00005 3.12042 D29 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 D30 -2.12044 0.00000 -0.00014 0.00007 -0.00007 -2.12051 D31 2.13762 -0.00001 -0.00036 0.00003 -0.00033 2.13730 D32 2.12040 0.00000 0.00015 -0.00005 0.00010 2.12050 D33 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 D34 -2.02514 -0.00001 -0.00021 -0.00003 -0.00024 -2.02539 D35 -2.13767 0.00001 0.00037 -0.00001 0.00036 -2.13731 D36 2.02508 0.00001 0.00023 0.00005 0.00028 2.02536 D37 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 D38 -1.86238 -0.00002 -0.00085 -0.00092 -0.00177 -1.86415 D39 0.22632 -0.00001 -0.00100 -0.00081 -0.00180 0.22451 D40 2.30776 -0.00001 -0.00092 -0.00081 -0.00173 2.30602 D41 0.94597 0.00002 0.00013 0.00015 0.00028 0.94626 D42 3.10409 0.00000 0.00004 -0.00007 -0.00003 3.10406 D43 -1.08340 0.00000 0.00006 0.00005 0.00011 -1.08329 D44 3.09407 0.00001 0.00017 0.00005 0.00023 3.09430 D45 -1.03100 -0.00001 0.00008 -0.00016 -0.00008 -1.03108 D46 1.06470 -0.00001 0.00010 -0.00004 0.00005 1.06476 D47 -1.09650 0.00000 0.00025 -0.00006 0.00020 -1.09630 D48 1.06161 -0.00002 0.00016 -0.00027 -0.00011 1.06150 D49 -3.12587 -0.00002 0.00018 -0.00015 0.00002 -3.12584 D50 -0.22626 0.00001 0.00098 0.00079 0.00177 -0.22449 D51 1.86243 0.00002 0.00084 0.00090 0.00174 1.86417 D52 -2.30770 0.00001 0.00091 0.00080 0.00170 -2.30600 D53 -0.99678 -0.00001 -0.00015 -0.00012 -0.00027 -0.99705 D54 2.14417 -0.00001 -0.00034 -0.00014 -0.00047 2.14369 D55 -3.12551 0.00000 0.00002 0.00004 0.00006 -3.12545 D56 0.01544 0.00000 -0.00017 0.00003 -0.00014 0.01529 D57 1.00795 0.00001 -0.00007 0.00003 -0.00004 1.00791 D58 -2.13428 0.00001 -0.00026 0.00001 -0.00025 -2.13453 D59 1.08174 -0.00002 -0.00006 -0.00010 -0.00016 1.08158 D60 -3.07854 -0.00001 0.00002 -0.00011 -0.00009 -3.07862 D61 -1.04185 -0.00001 -0.00015 0.00000 -0.00015 -1.04199 D62 -0.95473 -0.00001 0.00004 -0.00004 0.00000 -0.95472 D63 1.16818 0.00000 0.00012 -0.00005 0.00007 1.16826 D64 -3.07831 0.00000 -0.00004 0.00006 0.00001 -3.07830 D65 -3.12039 -0.00001 -0.00008 0.00002 -0.00006 -3.12045 D66 -0.99748 0.00000 0.00000 0.00001 0.00001 -0.99747 D67 1.03921 0.00000 -0.00017 0.00012 -0.00005 1.03916 D68 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00002 D69 -2.10427 -0.00001 0.00001 -0.00010 -0.00009 -2.10436 D70 2.10978 -0.00001 0.00003 -0.00002 0.00001 2.10978 D71 -2.10974 0.00001 0.00002 0.00000 0.00002 -2.10971 D72 2.06916 0.00000 0.00001 -0.00009 -0.00008 2.06908 D73 0.00003 0.00000 0.00003 -0.00001 0.00002 0.00004 D74 2.10431 0.00001 0.00004 0.00008 0.00012 2.10443 D75 0.00003 0.00000 0.00003 -0.00001 0.00002 0.00004 D76 -2.06911 0.00000 0.00005 0.00007 0.00011 -2.06900 D77 0.37780 0.00000 -0.00170 -0.00126 -0.00296 0.37484 D78 2.43693 -0.00001 -0.00160 -0.00146 -0.00307 2.43386 D79 -1.73466 -0.00003 -0.00126 -0.00185 -0.00311 -1.73777 D80 -0.37783 0.00001 0.00170 0.00127 0.00298 -0.37485 D81 -2.43696 0.00001 0.00161 0.00147 0.00308 -2.43388 D82 1.73463 0.00003 0.00127 0.00186 0.00313 1.73776 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005555 0.001800 NO RMS Displacement 0.000721 0.001200 YES Predicted change in Energy=-3.135461D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628087 -0.669681 -1.487021 2 6 0 0.733263 -1.294550 -0.115285 3 6 0 -0.434745 -0.776770 0.761100 4 6 0 -0.434834 0.777036 0.760753 5 6 0 0.733113 1.294561 -0.115859 6 6 0 0.628007 0.669068 -1.487318 7 1 0 0.558519 -1.278274 -2.384563 8 1 0 0.714367 -2.387807 -0.149104 9 1 0 0.714086 2.387800 -0.150166 10 1 0 0.558368 1.277254 -2.385131 11 1 0 -0.339314 1.188168 1.773364 12 1 0 -0.339168 -1.187441 1.773892 13 6 0 2.039171 -0.777757 0.557486 14 1 0 2.103930 -1.168054 1.581141 15 1 0 2.903983 -1.169588 0.013700 16 6 0 2.039090 0.778221 0.557121 17 1 0 2.903839 1.169885 0.013113 18 1 0 2.103852 1.169005 1.580590 19 8 0 -1.723260 1.143777 0.274957 20 8 0 -1.723135 -1.143874 0.275486 21 6 0 -2.343470 -0.000211 -0.277048 22 1 0 -3.402657 -0.000205 0.007559 23 1 0 -2.246894 -0.000457 -1.372544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511021 0.000000 3 C 2.489002 1.549320 0.000000 4 C 2.876678 2.534435 1.553806 0.000000 5 C 2.397782 2.589111 2.534436 1.549317 0.000000 6 C 1.338749 2.397780 2.876678 2.488999 1.511023 7 H 1.086650 2.276055 3.336657 3.886395 3.434673 8 H 2.179317 1.093943 2.178157 3.487797 3.682565 9 H 3.338078 3.682565 3.487797 2.178153 1.093943 10 H 2.145231 3.434671 3.886395 3.336654 2.276056 11 H 3.875252 3.298682 2.212412 1.097057 2.174990 12 H 3.440525 2.174988 1.097057 2.212413 3.298678 13 C 2.486533 1.557270 2.482281 2.929061 2.540409 14 H 3.440945 2.184625 2.696376 3.301777 3.289896 15 H 2.771601 2.178136 3.443838 3.936386 3.286562 16 C 2.875043 2.540412 2.929073 2.482291 1.557269 17 H 3.288382 3.286537 3.936382 3.443840 2.178125 18 H 3.868964 3.289925 3.301830 2.696424 2.184635 19 O 3.452829 3.483136 2.363283 1.424970 2.491836 20 O 2.976497 2.491846 1.424968 2.363281 3.483141 21 C 3.277556 3.341821 2.307385 2.307387 3.341823 22 H 4.350731 4.335465 3.159015 3.159015 4.335464 23 H 2.954061 3.483778 2.904992 2.904998 3.483787 6 7 8 9 10 6 C 0.000000 7 H 2.145231 0.000000 8 H 3.338077 2.500527 0.000000 9 H 2.179318 4.296141 4.775607 0.000000 10 H 1.086650 2.555527 4.296140 2.500526 0.000000 11 H 3.440526 4.917092 4.194487 2.499747 4.255214 12 H 3.875248 4.255214 2.499745 4.194484 4.917089 13 C 2.875049 3.331441 2.201507 3.503908 3.882633 14 H 3.868954 4.257611 2.532278 4.192038 4.909135 15 H 3.288431 3.356290 2.510972 4.180611 4.152509 16 C 2.486524 3.882625 3.503910 2.201508 3.331430 17 H 2.771556 4.152452 4.180583 2.510976 3.356239 18 H 3.440947 4.909141 4.192066 2.532278 4.257603 19 O 2.976478 4.259800 4.312069 2.769292 3.507095 20 O 3.452841 3.507117 2.769306 4.312070 4.259812 21 C 3.277555 3.807441 3.881668 3.881667 3.807439 22 H 4.350729 4.800690 4.761834 4.761829 4.800686 23 H 2.954064 3.244586 3.995661 3.995670 3.244591 11 12 13 14 15 11 H 0.000000 12 H 2.375609 0.000000 13 C 3.316687 2.702587 0.000000 14 H 3.399731 2.450766 1.097449 0.000000 15 H 4.378859 3.690071 1.094137 1.759818 0.000000 16 C 2.702612 3.316696 1.555979 2.200183 2.199388 17 H 3.690103 4.378861 2.199387 2.926520 2.339473 18 H 2.450835 3.399786 2.200184 2.337059 2.926495 19 O 2.040220 3.097918 4.234147 4.658118 5.179894 20 O 3.097905 2.040217 3.790582 4.043729 4.634589 21 C 3.103719 3.103724 4.528638 4.959444 5.384026 22 H 3.730196 3.730205 5.524536 5.844872 6.414141 23 H 3.866319 3.866317 4.764405 5.386762 5.460775 16 17 18 19 20 16 C 0.000000 17 H 1.094137 0.000000 18 H 1.097449 1.759819 0.000000 19 O 3.790585 4.634576 4.043774 0.000000 20 O 4.234160 5.179885 4.658169 2.287652 0.000000 21 C 4.528646 5.384011 4.959492 1.413534 1.413533 22 H 5.524543 6.414128 5.844923 2.049529 2.049526 23 H 4.764411 5.460751 5.386802 2.073095 2.073096 21 22 23 21 C 0.000000 22 H 1.096758 0.000000 23 H 1.099744 1.800131 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 -0.632218 -0.669355 1.479911 2 6 0 -0.731373 -1.294555 0.107877 3 6 0 0.440417 -0.776913 -0.763527 4 6 0 0.440413 0.776893 -0.763548 5 6 0 -0.731377 1.294556 0.107839 6 6 0 -0.632218 0.669393 1.479892 7 1 0 -0.566530 -1.277732 2.377892 8 1 0 -0.712560 -2.387803 0.142037 9 1 0 -0.712564 2.387804 0.141970 10 1 0 -0.566531 1.277796 2.377856 11 1 0 0.349288 1.187780 -1.776662 12 1 0 0.349282 -1.187829 -1.776629 13 6 0 -2.034363 -0.777999 -0.570706 14 1 0 -2.094634 -1.168542 -1.594541 15 1 0 -2.901517 -1.169753 -0.030605 16 6 0 -2.034376 0.777979 -0.570710 17 1 0 -2.901513 1.169720 -0.030572 18 1 0 -2.094696 1.168517 -1.594544 19 8 0 1.726687 1.143826 -0.272223 20 8 0 1.726698 -1.143826 -0.272211 21 6 0 2.344550 0.000006 0.282754 22 1 0 3.404968 0.000007 0.002769 23 1 0 2.243196 0.000012 1.377817 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406877 1.1622975 1.0592406 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 674.9066158613 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: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex2\endo_B3LYP_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 -0.000088 0.000001 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.585709603 A.U. after 7 cycles NFock= 7 Conv=0.42D-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 -0.000001120 0.000043921 -0.000021268 2 6 -0.000002416 -0.000024134 0.000059208 3 6 0.000056231 0.000081956 0.000014329 4 6 0.000055350 -0.000081950 0.000014319 5 6 -0.000001944 0.000024126 0.000058107 6 6 -0.000001337 -0.000043466 -0.000021120 7 1 -0.000001147 -0.000010977 -0.000005516 8 1 -0.000002463 0.000015216 -0.000005268 9 1 -0.000002285 -0.000015211 -0.000005314 10 1 -0.000001166 0.000010976 -0.000005472 11 1 0.000008481 -0.000006779 -0.000005221 12 1 0.000008354 0.000007008 -0.000005071 13 6 0.000011505 -0.000032241 -0.000010850 14 1 -0.000002783 0.000002817 -0.000004491 15 1 -0.000009981 0.000003200 0.000003297 16 6 0.000011692 0.000031798 -0.000011397 17 1 -0.000009555 -0.000003276 0.000003942 18 1 -0.000003423 -0.000002515 -0.000004432 19 8 -0.000045312 -0.000012387 -0.000043174 20 8 -0.000045325 0.000011727 -0.000044085 21 6 0.000004742 0.000000195 0.000061562 22 1 -0.000015930 0.000000093 -0.000024705 23 1 -0.000010170 -0.000000095 0.000002619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081956 RMS 0.000026876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066635 RMS 0.000011601 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= -4.04D-07 DEPred=-3.14D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.85D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00466 0.00625 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03012 0.03159 0.03710 Eigenvalues --- 0.04255 0.04473 0.04593 0.04838 0.04894 Eigenvalues --- 0.04942 0.05010 0.05547 0.06535 0.06874 Eigenvalues --- 0.07562 0.07569 0.07741 0.07959 0.08391 Eigenvalues --- 0.08444 0.08785 0.09669 0.10147 0.10451 Eigenvalues --- 0.11750 0.12153 0.12470 0.14615 0.16000 Eigenvalues --- 0.16845 0.18528 0.20202 0.24229 0.24779 Eigenvalues --- 0.25539 0.25808 0.27425 0.28067 0.28580 Eigenvalues --- 0.30131 0.32890 0.32906 0.33020 0.33194 Eigenvalues --- 0.33195 0.33230 0.33340 0.33381 0.33904 Eigenvalues --- 0.34495 0.35087 0.35939 0.36215 0.36341 Eigenvalues --- 0.39101 0.39341 0.51257 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.18416172D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12568 -0.02720 -0.18707 0.08282 0.00577 Iteration 1 RMS(Cart)= 0.00014407 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85542 0.00003 0.00007 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 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R6 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R7 2.93627 -0.00007 -0.00021 -0.00013 -0.00034 2.93593 R8 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R9 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R10 2.92778 -0.00001 -0.00002 -0.00005 -0.00007 2.92771 R11 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R12 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R13 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R14 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R15 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R16 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R17 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R18 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R19 2.94037 0.00002 0.00000 0.00008 0.00008 2.94045 R20 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R21 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 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 -0.00005 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 1.96489 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 1.85138 0.00000 0.00007 0.00001 0.00008 1.85146 A9 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A10 1.91146 0.00001 0.00002 0.00004 0.00006 1.91152 A11 1.90861 -0.00001 0.00000 -0.00003 -0.00003 1.90858 A12 1.98533 0.00000 0.00000 -0.00010 -0.00011 1.98522 A13 1.95471 0.00000 -0.00006 0.00001 -0.00004 1.95466 A14 1.83123 0.00000 0.00006 0.00000 0.00005 1.83128 A15 1.87229 0.00001 -0.00001 0.00008 0.00008 1.87237 A16 1.91147 0.00001 0.00002 0.00004 0.00005 1.91152 A17 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A18 1.83123 0.00000 0.00005 0.00000 0.00005 1.83128 A19 1.90862 -0.00001 -0.00001 -0.00003 -0.00004 1.90858 A20 1.98531 0.00000 0.00000 -0.00010 -0.00010 1.98521 A21 1.87229 0.00001 -0.00001 0.00008 0.00007 1.87237 A22 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A23 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A24 1.85139 0.00000 0.00007 0.00000 0.00007 1.85147 A25 1.96493 0.00000 -0.00002 -0.00003 -0.00005 1.96488 A26 1.88948 0.00000 -0.00001 0.00001 0.00001 1.88949 A27 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A28 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A29 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A30 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A31 1.91180 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 0.00004 -0.00001 0.00003 1.93700 A37 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A38 1.90631 0.00000 0.00003 -0.00002 0.00001 1.90632 A39 1.91181 0.00000 -0.00002 0.00001 -0.00002 1.91180 A40 1.93697 0.00001 0.00004 0.00000 0.00003 1.93700 A41 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A42 1.86459 0.00000 -0.00003 0.00004 0.00001 1.86460 A43 1.89818 0.00001 0.00002 0.00006 0.00008 1.89825 A44 1.89818 0.00001 0.00002 0.00006 0.00008 1.89825 A45 1.88556 -0.00002 0.00003 0.00001 0.00005 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 -0.00004 -0.00003 -0.00007 3.12538 D3 -1.00791 -0.00001 -0.00005 0.00000 -0.00005 -1.00795 D4 -2.14370 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14072 0.00000 0.00008 -0.00005 0.00003 -3.14069 D9 3.14072 0.00000 -0.00008 0.00005 -0.00003 3.14069 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.94626 0.00000 -0.00005 0.00000 -0.00005 -0.94631 D12 -3.09430 0.00000 0.00002 -0.00003 -0.00001 -3.09431 D13 1.09630 0.00000 0.00003 -0.00005 -0.00001 1.09629 D14 -3.10406 0.00000 0.00001 0.00005 0.00006 -3.10400 D15 1.03108 0.00000 0.00007 0.00003 0.00010 1.03118 D16 -1.06150 0.00000 0.00008 0.00001 0.00009 -1.06141 D17 1.08329 0.00000 -0.00003 -0.00002 -0.00005 1.08325 D18 -1.06475 0.00000 0.00004 -0.00004 -0.00001 -1.06475 D19 3.12585 0.00000 0.00005 -0.00006 -0.00001 3.12584 D20 3.07825 0.00000 0.00004 -0.00003 0.00002 3.07827 D21 -1.16831 0.00000 0.00001 0.00002 0.00003 -1.16828 D22 0.95469 0.00001 0.00006 0.00000 0.00005 0.95474 D23 1.04195 0.00000 0.00004 0.00003 0.00007 1.04202 D24 3.07857 0.00000 0.00001 0.00008 0.00008 3.07865 D25 -1.08162 0.00001 0.00005 0.00005 0.00010 -1.08151 D26 -1.03920 0.00000 0.00002 -0.00004 -0.00002 -1.03922 D27 0.99743 0.00000 -0.00002 0.00001 -0.00001 0.99742 D28 3.12042 0.00000 0.00003 -0.00001 0.00002 3.12044 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.12051 0.00000 0.00003 0.00000 0.00004 -2.12048 D31 2.13730 0.00000 0.00004 -0.00010 -0.00006 2.13724 D32 2.12050 0.00000 -0.00003 0.00000 -0.00003 2.12047 D33 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D34 -2.02539 0.00000 0.00001 -0.00010 -0.00009 -2.02548 D35 -2.13731 0.00000 -0.00003 0.00010 0.00007 -2.13724 D36 2.02536 0.00000 0.00000 0.00011 0.00010 2.02547 D37 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 D38 -1.86415 -0.00001 -0.00030 -0.00015 -0.00045 -1.86460 D39 0.22451 0.00000 -0.00025 -0.00016 -0.00041 0.22410 D40 2.30602 -0.00001 -0.00029 -0.00011 -0.00040 2.30562 D41 0.94626 0.00000 0.00004 0.00000 0.00005 0.94630 D42 3.10406 0.00000 -0.00001 -0.00005 -0.00006 3.10400 D43 -1.08329 0.00000 0.00003 0.00002 0.00004 -1.08325 D44 3.09430 0.00000 -0.00002 0.00003 0.00001 3.09431 D45 -1.03108 0.00000 -0.00007 -0.00003 -0.00010 -1.03118 D46 1.06476 0.00000 -0.00004 0.00004 0.00000 1.06476 D47 -1.09630 0.00000 -0.00004 0.00005 0.00001 -1.09629 D48 1.06150 0.00000 -0.00009 -0.00001 -0.00010 1.06141 D49 -3.12584 0.00000 -0.00005 0.00006 0.00000 -3.12584 D50 -0.22449 0.00000 0.00024 0.00016 0.00040 -0.22409 D51 1.86417 0.00001 0.00030 0.00014 0.00044 1.86461 D52 -2.30600 0.00001 0.00028 0.00010 0.00039 -2.30561 D53 -0.99705 0.00001 -0.00002 0.00001 -0.00001 -0.99705 D54 2.14369 0.00000 -0.00010 0.00007 -0.00003 2.14366 D55 -3.12545 0.00001 0.00004 0.00003 0.00007 -3.12539 D56 0.01529 0.00000 -0.00004 0.00008 0.00004 0.01533 D57 1.00791 0.00001 0.00005 -0.00001 0.00004 1.00795 D58 -2.13453 0.00000 -0.00003 0.00005 0.00002 -2.13451 D59 1.08158 -0.00001 -0.00005 -0.00004 -0.00009 1.08149 D60 -3.07862 0.00000 0.00000 -0.00006 -0.00006 -3.07868 D61 -1.04199 0.00000 -0.00003 -0.00001 -0.00005 -1.04204 D62 -0.95472 -0.00001 -0.00005 0.00002 -0.00004 -0.95476 D63 1.16826 0.00000 0.00000 0.00000 -0.00001 1.16825 D64 -3.07830 0.00000 -0.00004 0.00004 0.00000 -3.07829 D65 -3.12045 0.00000 -0.00003 0.00002 0.00000 -3.12045 D66 -0.99747 0.00000 0.00002 0.00001 0.00003 -0.99744 D67 1.03916 0.00000 -0.00001 0.00005 0.00004 1.03920 D68 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D69 -2.10436 0.00000 -0.00005 0.00002 -0.00003 -2.10439 D70 2.10978 0.00000 -0.00004 -0.00002 -0.00006 2.10973 D71 -2.10971 0.00000 0.00003 -0.00001 0.00002 -2.10969 D72 2.06908 0.00000 -0.00001 0.00002 0.00001 2.06909 D73 0.00004 0.00000 -0.00001 -0.00002 -0.00002 0.00002 D74 2.10443 0.00000 0.00004 -0.00004 -0.00001 2.10443 D75 0.00004 0.00000 -0.00001 -0.00002 -0.00002 0.00002 D76 -2.06900 0.00000 0.00000 -0.00005 -0.00005 -2.06905 D77 0.37484 -0.00001 -0.00042 -0.00027 -0.00069 0.37415 D78 2.43386 0.00001 -0.00034 -0.00008 -0.00042 2.43345 D79 -1.73777 0.00000 -0.00029 -0.00028 -0.00057 -1.73834 D80 -0.37485 0.00001 0.00042 0.00027 0.00069 -0.37416 D81 -2.43388 -0.00001 0.00035 0.00008 0.00043 -2.43345 D82 1.73776 0.00000 0.00029 0.00028 0.00058 1.73834 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001186 0.001800 YES RMS Displacement 0.000144 0.001200 YES Predicted change in Energy=-4.967116D-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(1,6) 1.3387 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5493 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0939 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5573 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5538 -DE/DX = -0.0001 ! ! R8 R(3,12) 1.0971 -DE/DX = 0.0 ! ! R9 R(3,20) 1.425 -DE/DX = 0.0001 ! ! R10 R(4,5) 1.5493 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0971 -DE/DX = 0.0 ! ! R12 R(4,19) 1.425 -DE/DX = 0.0001 ! ! R13 R(5,6) 1.511 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0939 -DE/DX = 0.0 ! ! R15 R(5,16) 1.5573 -DE/DX = 0.0 ! ! R16 R(6,10) 1.0866 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0974 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0941 -DE/DX = 0.0 ! ! R19 R(13,16) 1.556 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0941 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0974 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4135 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4135 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0968 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.4404 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5123 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.0472 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.8345 -DE/DX = 0.0 ! ! A5 A(1,2,8) 112.5826 -DE/DX = 0.0 ! ! A6 A(1,2,13) 108.26 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.7826 -DE/DX = 0.0 ! ! A8 A(3,2,13) 106.0763 -DE/DX = 0.0 ! ! A9 A(8,2,13) 111.069 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.5187 -DE/DX = 0.0 ! ! A11 A(2,3,12) 109.3554 -DE/DX = 0.0 ! ! A12 A(2,3,20) 113.7509 -DE/DX = 0.0 ! ! A13 A(4,3,12) 111.9965 -DE/DX = 0.0 ! ! A14 A(4,3,20) 104.9215 -DE/DX = 0.0 ! ! A15 A(12,3,20) 107.2743 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.5189 -DE/DX = 0.0 ! ! A17 A(3,4,11) 111.9964 -DE/DX = 0.0 ! ! A18 A(3,4,19) 104.9215 -DE/DX = 0.0 ! ! A19 A(5,4,11) 109.3558 -DE/DX = 0.0 ! ! A20 A(5,4,19) 113.7502 -DE/DX = 0.0 ! ! A21 A(11,4,19) 107.2745 -DE/DX = 0.0 ! ! A22 A(4,5,6) 108.8344 -DE/DX = 0.0 ! ! A23 A(4,5,9) 109.7826 -DE/DX = 0.0 ! ! A24 A(4,5,16) 106.0771 -DE/DX = 0.0 ! ! A25 A(6,5,9) 112.5825 -DE/DX = 0.0 ! ! A26 A(6,5,16) 108.2595 -DE/DX = 0.0 ! ! A27 A(9,5,16) 111.0691 -DE/DX = 0.0 ! ! A28 A(1,6,5) 114.4405 -DE/DX = 0.0 ! ! A29 A(1,6,10) 124.0472 -DE/DX = 0.0 ! ! A30 A(5,6,10) 121.5123 -DE/DX = 0.0 ! ! A31 A(2,13,14) 109.538 -DE/DX = 0.0 ! ! A32 A(2,13,15) 109.2243 -DE/DX = 0.0 ! ! A33 A(2,13,16) 109.3728 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.8327 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.8462 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.9801 -DE/DX = 0.0 ! ! A37 A(5,16,13) 109.3727 -DE/DX = 0.0 ! ! A38 A(5,16,17) 109.2235 -DE/DX = 0.0 ! ! A39 A(5,16,18) 109.5388 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.9799 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.8463 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.8329 -DE/DX = 0.0 ! ! A43 A(4,19,21) 108.7575 -DE/DX = 0.0 ! ! A44 A(3,20,21) 108.7576 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.0349 -DE/DX = 0.0 ! ! A46 A(19,21,22) 108.8077 -DE/DX = 0.0 ! ! A47 A(19,21,23) 110.5275 -DE/DX = 0.0 ! ! A48 A(20,21,22) 108.8075 -DE/DX = 0.0 ! ! A49 A(20,21,23) 110.5276 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0783 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 57.1264 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.0752 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) -57.7487 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -122.8247 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -0.8759 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) 122.3002 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0001 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -179.9497 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 179.9498 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -54.2164 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) -177.2901 -DE/DX = 0.0 ! ! D13 D(1,2,3,20) 62.8136 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -177.8496 -DE/DX = 0.0 ! ! D15 D(8,2,3,12) 59.0767 -DE/DX = 0.0 ! ! D16 D(8,2,3,20) -60.8196 -DE/DX = 0.0 ! ! D17 D(13,2,3,4) 62.0682 -DE/DX = 0.0 ! ! D18 D(13,2,3,12) -61.0054 -DE/DX = 0.0 ! ! D19 D(13,2,3,20) 179.0982 -DE/DX = 0.0 ! ! D20 D(1,2,13,14) 176.3709 -DE/DX = 0.0 ! ! D21 D(1,2,13,15) -66.9391 -DE/DX = 0.0 ! ! D22 D(1,2,13,16) 54.6996 -DE/DX = 0.0 ! ! D23 D(3,2,13,14) 59.6993 -DE/DX = 0.0 ! ! D24 D(3,2,13,15) 176.3893 -DE/DX = 0.0 ! ! D25 D(3,2,13,16) -61.972 -DE/DX = 0.0 ! ! D26 D(8,2,13,14) -59.5417 -DE/DX = 0.0 ! ! D27 D(8,2,13,15) 57.1483 -DE/DX = 0.0 ! ! D28 D(8,2,13,16) 178.787 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -0.0001 -DE/DX = 0.0 ! ! D30 D(2,3,4,11) -121.4965 -DE/DX = 0.0 ! ! D31 D(2,3,4,19) 122.458 -DE/DX = 0.0 ! ! D32 D(12,3,4,5) 121.4958 -DE/DX = 0.0 ! ! D33 D(12,3,4,11) -0.0006 -DE/DX = 0.0 ! ! D34 D(12,3,4,19) -116.0461 -DE/DX = 0.0 ! ! D35 D(20,3,4,5) -122.4589 -DE/DX = 0.0 ! ! D36 D(20,3,4,11) 116.0447 -DE/DX = 0.0 ! ! D37 D(20,3,4,19) -0.0008 -DE/DX = 0.0 ! ! D38 D(2,3,20,21) -106.8079 -DE/DX = 0.0 ! ! D39 D(4,3,20,21) 12.8637 -DE/DX = 0.0 ! ! D40 D(12,3,20,21) 132.1254 -DE/DX = 0.0 ! ! D41 D(3,4,5,6) 54.2165 -DE/DX = 0.0 ! ! D42 D(3,4,5,9) 177.8495 -DE/DX = 0.0 ! ! D43 D(3,4,5,16) -62.0678 -DE/DX = 0.0 ! ! D44 D(11,4,5,6) 177.2904 -DE/DX = 0.0 ! ! D45 D(11,4,5,9) -59.0767 -DE/DX = 0.0 ! ! D46 D(11,4,5,16) 61.0061 -DE/DX = 0.0 ! ! D47 D(19,4,5,6) -62.8133 -DE/DX = 0.0 ! ! D48 D(19,4,5,9) 60.8197 -DE/DX = 0.0 ! ! D49 D(19,4,5,16) -179.0976 -DE/DX = 0.0 ! ! D50 D(3,4,19,21) -12.8624 -DE/DX = 0.0 ! ! D51 D(5,4,19,21) 106.8091 -DE/DX = 0.0 ! ! D52 D(11,4,19,21) -132.1241 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) -57.1266 -DE/DX = 0.0 ! ! D54 D(4,5,6,10) 122.8246 -DE/DX = 0.0 ! ! D55 D(9,5,6,1) -179.0751 -DE/DX = 0.0 ! ! D56 D(9,5,6,10) 0.8761 -DE/DX = 0.0 ! ! D57 D(16,5,6,1) 57.7491 -DE/DX = 0.0 ! ! D58 D(16,5,6,10) -122.2996 -DE/DX = 0.0 ! ! D59 D(4,5,16,13) 61.9699 -DE/DX = 0.0 ! ! D60 D(4,5,16,17) -176.3921 -DE/DX = 0.0 ! ! D61 D(4,5,16,18) -59.7019 -DE/DX = 0.0 ! ! D62 D(6,5,16,13) -54.7017 -DE/DX = 0.0 ! ! D63 D(6,5,16,17) 66.9363 -DE/DX = 0.0 ! ! D64 D(6,5,16,18) -176.3735 -DE/DX = 0.0 ! ! D65 D(9,5,16,13) -178.7886 -DE/DX = 0.0 ! ! D66 D(9,5,16,17) -57.1507 -DE/DX = 0.0 ! ! D67 D(9,5,16,18) 59.5396 -DE/DX = 0.0 ! ! D68 D(2,13,16,5) 0.0014 -DE/DX = 0.0 ! ! D69 D(2,13,16,17) -120.5711 -DE/DX = 0.0 ! ! D70 D(2,13,16,18) 120.8816 -DE/DX = 0.0 ! ! D71 D(14,13,16,5) -120.8778 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 118.5497 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 0.0024 -DE/DX = 0.0 ! ! D74 D(15,13,16,5) 120.575 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) 0.0025 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) -118.5448 -DE/DX = 0.0 ! ! D77 D(4,19,21,20) 21.4768 -DE/DX = 0.0 ! ! D78 D(4,19,21,22) 139.4502 -DE/DX = 0.0 ! ! D79 D(4,19,21,23) -99.567 -DE/DX = 0.0 ! ! D80 D(3,20,21,19) -21.4773 -DE/DX = 0.0 ! ! D81 D(3,20,21,22) -139.4508 -DE/DX = 0.0 ! ! D82 D(3,20,21,23) 99.5664 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628087 -0.669681 -1.487021 2 6 0 0.733263 -1.294550 -0.115285 3 6 0 -0.434745 -0.776770 0.761100 4 6 0 -0.434834 0.777036 0.760753 5 6 0 0.733113 1.294561 -0.115859 6 6 0 0.628007 0.669068 -1.487318 7 1 0 0.558519 -1.278274 -2.384563 8 1 0 0.714367 -2.387807 -0.149104 9 1 0 0.714086 2.387800 -0.150166 10 1 0 0.558368 1.277254 -2.385131 11 1 0 -0.339314 1.188168 1.773364 12 1 0 -0.339168 -1.187441 1.773892 13 6 0 2.039171 -0.777757 0.557486 14 1 0 2.103930 -1.168054 1.581141 15 1 0 2.903983 -1.169588 0.013700 16 6 0 2.039090 0.778221 0.557121 17 1 0 2.903839 1.169885 0.013113 18 1 0 2.103852 1.169005 1.580590 19 8 0 -1.723260 1.143777 0.274957 20 8 0 -1.723135 -1.143874 0.275486 21 6 0 -2.343470 -0.000211 -0.277048 22 1 0 -3.402657 -0.000205 0.007559 23 1 0 -2.246894 -0.000457 -1.372544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511021 0.000000 3 C 2.489002 1.549320 0.000000 4 C 2.876678 2.534435 1.553806 0.000000 5 C 2.397782 2.589111 2.534436 1.549317 0.000000 6 C 1.338749 2.397780 2.876678 2.488999 1.511023 7 H 1.086650 2.276055 3.336657 3.886395 3.434673 8 H 2.179317 1.093943 2.178157 3.487797 3.682565 9 H 3.338078 3.682565 3.487797 2.178153 1.093943 10 H 2.145231 3.434671 3.886395 3.336654 2.276056 11 H 3.875252 3.298682 2.212412 1.097057 2.174990 12 H 3.440525 2.174988 1.097057 2.212413 3.298678 13 C 2.486533 1.557270 2.482281 2.929061 2.540409 14 H 3.440945 2.184625 2.696376 3.301777 3.289896 15 H 2.771601 2.178136 3.443838 3.936386 3.286562 16 C 2.875043 2.540412 2.929073 2.482291 1.557269 17 H 3.288382 3.286537 3.936382 3.443840 2.178125 18 H 3.868964 3.289925 3.301830 2.696424 2.184635 19 O 3.452829 3.483136 2.363283 1.424970 2.491836 20 O 2.976497 2.491846 1.424968 2.363281 3.483141 21 C 3.277556 3.341821 2.307385 2.307387 3.341823 22 H 4.350731 4.335465 3.159015 3.159015 4.335464 23 H 2.954061 3.483778 2.904992 2.904998 3.483787 6 7 8 9 10 6 C 0.000000 7 H 2.145231 0.000000 8 H 3.338077 2.500527 0.000000 9 H 2.179318 4.296141 4.775607 0.000000 10 H 1.086650 2.555527 4.296140 2.500526 0.000000 11 H 3.440526 4.917092 4.194487 2.499747 4.255214 12 H 3.875248 4.255214 2.499745 4.194484 4.917089 13 C 2.875049 3.331441 2.201507 3.503908 3.882633 14 H 3.868954 4.257611 2.532278 4.192038 4.909135 15 H 3.288431 3.356290 2.510972 4.180611 4.152509 16 C 2.486524 3.882625 3.503910 2.201508 3.331430 17 H 2.771556 4.152452 4.180583 2.510976 3.356239 18 H 3.440947 4.909141 4.192066 2.532278 4.257603 19 O 2.976478 4.259800 4.312069 2.769292 3.507095 20 O 3.452841 3.507117 2.769306 4.312070 4.259812 21 C 3.277555 3.807441 3.881668 3.881667 3.807439 22 H 4.350729 4.800690 4.761834 4.761829 4.800686 23 H 2.954064 3.244586 3.995661 3.995670 3.244591 11 12 13 14 15 11 H 0.000000 12 H 2.375609 0.000000 13 C 3.316687 2.702587 0.000000 14 H 3.399731 2.450766 1.097449 0.000000 15 H 4.378859 3.690071 1.094137 1.759818 0.000000 16 C 2.702612 3.316696 1.555979 2.200183 2.199388 17 H 3.690103 4.378861 2.199387 2.926520 2.339473 18 H 2.450835 3.399786 2.200184 2.337059 2.926495 19 O 2.040220 3.097918 4.234147 4.658118 5.179894 20 O 3.097905 2.040217 3.790582 4.043729 4.634589 21 C 3.103719 3.103724 4.528638 4.959444 5.384026 22 H 3.730196 3.730205 5.524536 5.844872 6.414141 23 H 3.866319 3.866317 4.764405 5.386762 5.460775 16 17 18 19 20 16 C 0.000000 17 H 1.094137 0.000000 18 H 1.097449 1.759819 0.000000 19 O 3.790585 4.634576 4.043774 0.000000 20 O 4.234160 5.179885 4.658169 2.287652 0.000000 21 C 4.528646 5.384011 4.959492 1.413534 1.413533 22 H 5.524543 6.414128 5.844923 2.049529 2.049526 23 H 4.764411 5.460751 5.386802 2.073095 2.073096 21 22 23 21 C 0.000000 22 H 1.096758 0.000000 23 H 1.099744 1.800131 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 -0.632218 -0.669355 1.479911 2 6 0 -0.731373 -1.294555 0.107877 3 6 0 0.440417 -0.776913 -0.763527 4 6 0 0.440413 0.776893 -0.763548 5 6 0 -0.731377 1.294556 0.107839 6 6 0 -0.632218 0.669393 1.479892 7 1 0 -0.566530 -1.277732 2.377892 8 1 0 -0.712560 -2.387803 0.142037 9 1 0 -0.712564 2.387804 0.141970 10 1 0 -0.566531 1.277796 2.377856 11 1 0 0.349288 1.187780 -1.776662 12 1 0 0.349282 -1.187829 -1.776629 13 6 0 -2.034363 -0.777999 -0.570706 14 1 0 -2.094634 -1.168542 -1.594541 15 1 0 -2.901517 -1.169753 -0.030605 16 6 0 -2.034376 0.777979 -0.570710 17 1 0 -2.901513 1.169720 -0.030572 18 1 0 -2.094696 1.168517 -1.594544 19 8 0 1.726687 1.143826 -0.272223 20 8 0 1.726698 -1.143826 -0.272211 21 6 0 2.344550 0.000006 0.282754 22 1 0 3.404968 0.000007 0.002769 23 1 0 2.243196 0.000012 1.377817 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406877 1.1622975 1.0592406 ********************************************************************** 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 0.23841 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 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 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 1.95743 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 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941695 0.360506 -0.026687 -0.028431 -0.045470 0.664726 2 C 0.360506 5.082385 0.343219 -0.048107 0.008009 -0.045469 3 C -0.026687 0.343219 4.892628 0.331143 -0.048106 -0.028432 4 C -0.028431 -0.048107 0.331143 4.892630 0.343219 -0.026687 5 C -0.045470 0.008009 -0.048106 0.343219 5.082383 0.360505 6 C 0.664726 -0.045469 -0.028432 -0.026687 0.360505 4.941699 7 H 0.367828 -0.042708 0.002309 0.000063 0.005446 -0.047095 8 H -0.036686 0.369219 -0.037270 0.005480 0.000148 0.006232 9 H 0.006232 0.000148 0.005480 -0.037270 0.369219 -0.036686 10 H -0.047095 0.005446 0.000063 0.002309 -0.042708 0.367828 11 H 0.000872 0.002838 -0.034798 0.365725 -0.064674 0.005960 12 H 0.005960 -0.064674 0.365725 -0.034798 0.002838 0.000872 13 C -0.029883 0.327552 -0.033795 -0.016249 -0.043913 -0.030771 14 H 0.005205 -0.036320 -0.005206 0.001435 0.001133 0.000968 15 H -0.004543 -0.025571 0.003783 0.000220 0.001518 0.002201 16 C -0.030770 -0.043914 -0.016249 -0.033794 0.327552 -0.029883 17 H 0.002201 0.001518 0.000220 0.003783 -0.025572 -0.004543 18 H 0.000968 0.001133 0.001435 -0.005205 -0.036318 0.005205 19 O -0.000935 0.000023 -0.036360 0.246286 -0.049862 0.005344 20 O 0.005344 -0.049861 0.246287 -0.036360 0.000024 -0.000935 21 C 0.001171 0.000408 -0.059601 -0.059601 0.000408 0.001171 22 H 0.000368 -0.000444 0.003252 0.003252 -0.000444 0.000368 23 H 0.001422 0.002649 0.001235 0.001235 0.002649 0.001422 7 8 9 10 11 12 1 C 0.367828 -0.036686 0.006232 -0.047095 0.000872 0.005960 2 C -0.042708 0.369219 0.000148 0.005446 0.002838 -0.064674 3 C 0.002309 -0.037270 0.005480 0.000063 -0.034798 0.365725 4 C 0.000063 0.005480 -0.037270 0.002309 0.365725 -0.034798 5 C 0.005446 0.000148 0.369219 -0.042708 -0.064674 0.002838 6 C -0.047095 0.006232 -0.036686 0.367828 0.005960 0.000872 7 H 0.592201 -0.005661 -0.000137 -0.006758 0.000019 -0.000173 8 H -0.005661 0.606830 0.000001 -0.000137 -0.000193 -0.003932 9 H -0.000137 0.000001 0.606830 -0.005661 -0.003932 -0.000193 10 H -0.006758 -0.000137 -0.005661 0.592201 -0.000173 0.000019 11 H 0.000019 -0.000193 -0.003932 -0.000173 0.627300 -0.005568 12 H -0.000173 -0.003932 -0.000193 0.000019 -0.005568 0.627300 13 C 0.003026 -0.036562 0.005288 -0.000116 0.000491 0.000160 14 H -0.000170 -0.001858 -0.000157 0.000018 -0.000441 0.006536 15 H 0.000506 -0.002562 -0.000133 -0.000009 0.000020 -0.000230 16 C -0.000116 0.005288 -0.036562 0.003026 0.000160 0.000491 17 H -0.000009 -0.000133 -0.002562 0.000506 -0.000230 0.000020 18 H 0.000018 -0.000157 -0.001859 -0.000170 0.006535 -0.000441 19 O -0.000027 -0.000065 0.000432 0.000132 -0.041649 0.002296 20 O 0.000132 0.000432 -0.000065 -0.000027 0.002296 -0.041649 21 C -0.000082 -0.000365 -0.000365 -0.000082 0.006308 0.006309 22 H -0.000003 -0.000004 -0.000004 -0.000003 0.000260 0.000260 23 H 0.000313 0.000090 0.000090 0.000313 -0.000527 -0.000527 13 14 15 16 17 18 1 C -0.029883 0.005205 -0.004543 -0.030770 0.002201 0.000968 2 C 0.327552 -0.036320 -0.025571 -0.043914 0.001518 0.001133 3 C -0.033795 -0.005206 0.003783 -0.016249 0.000220 0.001435 4 C -0.016249 0.001435 0.000220 -0.033794 0.003783 -0.005205 5 C -0.043913 0.001133 0.001518 0.327552 -0.025572 -0.036318 6 C -0.030771 0.000968 0.002201 -0.029883 -0.004543 0.005205 7 H 0.003026 -0.000170 0.000506 -0.000116 -0.000009 0.000018 8 H -0.036562 -0.001858 -0.002562 0.005288 -0.000133 -0.000157 9 H 0.005288 -0.000157 -0.000133 -0.036562 -0.002562 -0.001859 10 H -0.000116 0.000018 -0.000009 0.003026 0.000506 -0.000170 11 H 0.000491 -0.000441 0.000020 0.000160 -0.000230 0.006535 12 H 0.000160 0.006536 -0.000230 0.000491 0.000020 -0.000441 13 C 5.111682 0.360620 0.367223 0.351543 -0.030269 -0.032473 14 H 0.360620 0.605968 -0.036783 -0.032473 0.004279 -0.008683 15 H 0.367223 -0.036783 0.583397 -0.030269 -0.009863 0.004279 16 C 0.351543 -0.032473 -0.030269 5.111679 0.367223 0.360620 17 H -0.030269 0.004279 -0.009863 0.367223 0.583398 -0.036783 18 H -0.032473 -0.008683 0.004279 0.360620 -0.036783 0.605967 19 O 0.000215 0.000001 0.000001 0.002811 -0.000061 0.000069 20 O 0.002811 0.000069 -0.000061 0.000215 0.000001 0.000001 21 C -0.000047 -0.000008 0.000002 -0.000047 0.000002 -0.000008 22 H 0.000014 0.000000 0.000000 0.000014 0.000000 0.000000 23 H -0.000086 -0.000003 0.000001 -0.000086 0.000001 -0.000003 19 20 21 22 23 1 C -0.000935 0.005344 0.001171 0.000368 0.001422 2 C 0.000023 -0.049861 0.000408 -0.000444 0.002649 3 C -0.036360 0.246287 -0.059601 0.003252 0.001235 4 C 0.246286 -0.036360 -0.059601 0.003252 0.001235 5 C -0.049862 0.000024 0.000408 -0.000444 0.002649 6 C 0.005344 -0.000935 0.001171 0.000368 0.001422 7 H -0.000027 0.000132 -0.000082 -0.000003 0.000313 8 H -0.000065 0.000432 -0.000365 -0.000004 0.000090 9 H 0.000432 -0.000065 -0.000365 -0.000004 0.000090 10 H 0.000132 -0.000027 -0.000082 -0.000003 0.000313 11 H -0.041649 0.002296 0.006308 0.000260 -0.000527 12 H 0.002296 -0.041649 0.006309 0.000260 -0.000527 13 C 0.000215 0.002811 -0.000047 0.000014 -0.000086 14 H 0.000001 0.000069 -0.000008 0.000000 -0.000003 15 H 0.000001 -0.000061 0.000002 0.000000 0.000001 16 C 0.002811 0.000215 -0.000047 0.000014 -0.000086 17 H -0.000061 0.000001 0.000002 0.000000 0.000001 18 H 0.000069 0.000001 -0.000008 0.000000 -0.000003 19 O 8.247640 -0.048661 0.264797 -0.034085 -0.049626 20 O -0.048661 8.247637 0.264798 -0.034085 -0.049625 21 C 0.264797 0.264798 4.639605 0.364983 0.358832 22 H -0.034085 -0.034085 0.364983 0.627352 -0.069858 23 H -0.049626 -0.049625 0.358832 -0.069858 0.673620 Mulliken charges: 1 1 C -0.113996 2 C -0.147984 3 C 0.129725 4 C 0.129724 5 C -0.147983 6 C -0.113999 7 H 0.131078 8 H 0.131865 9 H 0.131865 10 H 0.131078 11 H 0.133402 12 H 0.133402 13 C -0.276459 14 H 0.135870 15 H 0.146875 16 C -0.276458 17 H 0.146875 18 H 0.135870 19 O -0.508717 20 O -0.508716 21 C 0.211413 22 H 0.138806 23 H 0.126467 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017082 2 C -0.016119 3 C 0.263126 4 C 0.263125 5 C -0.016118 6 C 0.017079 13 C 0.006285 16 C 0.006287 19 O -0.508717 20 O -0.508716 21 C 0.476685 Electronic spatial extent (au): = 1343.1038 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= 1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3698 YYY= 0.0000 ZZZ= -1.2827 XYY= -6.8158 XXY= 0.0001 XXZ= 3.2841 XZZ= 5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7028 YYYY= -445.6100 ZZZZ= -349.6682 XXXY= 0.0006 XXXZ= 5.4138 YYYX= -0.0001 YYYZ= 0.0001 ZZZX= -2.3190 ZZZY= -0.0002 XXYY= -250.0533 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= 0.0000 YYXZ= -0.8283 ZZXY= -0.0001 N-N= 6.749066158613D+02 E-N=-2.515053763059D+03 KE= 4.960199759656D+02 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RB3LYP|6-31G(d)|C9H12O2|OHC15|23-J an-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|C,0.6280867967,-0.66968089,-1.48702 08579|C,0.7332634693,-1.2945500162,-0.1152846717|C,-0.4347454462,-0.77 67703385,0.7611004839|C,-0.4348341537,0.7770357827,0.7607533389|C,0.73 3113298,1.2945606534,-0.1158589183|C,0.6280074528,0.6690678576,-1.4873 181986|H,0.5585189273,-1.2782736474,-2.3845634773|H,0.714366544,-2.387 8067948,-0.1491035146|H,0.7140858628,2.3877999557,-0.1501660196|H,0.55 83679528,1.277253509,-2.385131267|H,-0.3393142599,1.1881681182,1.77336 3584|H,-0.3391675907,-1.1874410437,1.7738924127|C,2.039170666,-0.77775 71901,0.5574858339|H,2.1039299802,-1.1680537858,1.5811409138|H,2.90398 30604,-1.1695881981,0.013699581|C,2.0390904745,0.7782214232,0.55712146 61|H,2.9038393738,1.1698847199,0.0131132902|H,2.1038522657,1.169004680 9,1.5805902264|O,-1.7232604689,1.1437770981,0.2749571846|O,-1.72313492 34,-1.1438744148,0.2754864157|C,-2.3434698154,-0.0002108969,-0.2770482 799|H,-3.4026567856,-0.0002051978,0.0075590764|H,-2.2468936807,-0.0004 573845,-1.3725436028||Version=EM64W-G09RevD.01|State=1-A|HF=-500.58570 96|RMSD=4.166e-009|RMSF=2.688e-005|Dipole=0.6590051,0.0000266,-0.03754 75|Quadrupole=-0.6954769,-1.3340923,2.0295691,0.000362,1.4607538,0.000 8644|PG=C01 [X(C9H12O2)]||@ The hours that make us happy make us wise. -- John Masefield Job cpu time: 0 days 0 hours 25 minutes 33.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 19:22:15 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=1,25=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex2\endo_B3LYP_product.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6280867967,-0.66968089,-1.4870208579 C,0,0.7332634693,-1.2945500162,-0.1152846717 C,0,-0.4347454462,-0.7767703385,0.7611004839 C,0,-0.4348341537,0.7770357827,0.7607533389 C,0,0.733113298,1.2945606534,-0.1158589183 C,0,0.6280074528,0.6690678576,-1.4873181986 H,0,0.5585189273,-1.2782736474,-2.3845634773 H,0,0.714366544,-2.3878067948,-0.1491035146 H,0,0.7140858628,2.3877999557,-0.1501660196 H,0,0.5583679528,1.277253509,-2.385131267 H,0,-0.3393142599,1.1881681182,1.773363584 H,0,-0.3391675907,-1.1874410437,1.7738924127 C,0,2.039170666,-0.7777571901,0.5574858339 H,0,2.1039299802,-1.1680537858,1.5811409138 H,0,2.9039830604,-1.1695881981,0.013699581 C,0,2.0390904745,0.7782214232,0.5571214661 H,0,2.9038393738,1.1698847199,0.0131132902 H,0,2.1038522657,1.1690046809,1.5805902264 O,0,-1.7232604689,1.1437770981,0.2749571846 O,0,-1.7231349234,-1.1438744148,0.2754864157 C,0,-2.3434698154,-0.0002108969,-0.2770482799 H,0,-3.4026567856,-0.0002051978,0.0075590764 H,0,-2.2468936807,-0.0004573845,-1.3725436028 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(1,6) 1.3387 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0866 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5493 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0939 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.5573 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5538 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.0971 calculate D2E/DX2 analytically ! ! R9 R(3,20) 1.425 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5493 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.0971 calculate D2E/DX2 analytically ! ! R12 R(4,19) 1.425 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.511 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0939 calculate D2E/DX2 analytically ! ! R15 R(5,16) 1.5573 calculate D2E/DX2 analytically ! ! R16 R(6,10) 1.0866 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0974 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0941 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.556 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0941 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0974 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4135 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4135 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0968 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0997 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.4404 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.5123 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 124.0472 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 108.8345 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 112.5826 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 108.26 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 109.7826 calculate D2E/DX2 analytically ! ! A8 A(3,2,13) 106.0763 calculate D2E/DX2 analytically ! ! A9 A(8,2,13) 111.069 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 109.5187 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 109.3554 calculate D2E/DX2 analytically ! ! A12 A(2,3,20) 113.7509 calculate D2E/DX2 analytically ! ! A13 A(4,3,12) 111.9965 calculate D2E/DX2 analytically ! ! A14 A(4,3,20) 104.9215 calculate D2E/DX2 analytically ! ! A15 A(12,3,20) 107.2743 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 109.5189 calculate D2E/DX2 analytically ! ! A17 A(3,4,11) 111.9964 calculate D2E/DX2 analytically ! ! A18 A(3,4,19) 104.9215 calculate D2E/DX2 analytically ! ! A19 A(5,4,11) 109.3558 calculate D2E/DX2 analytically ! ! A20 A(5,4,19) 113.7502 calculate D2E/DX2 analytically ! ! A21 A(11,4,19) 107.2745 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 108.8344 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 109.7826 calculate D2E/DX2 analytically ! ! A24 A(4,5,16) 106.0771 calculate D2E/DX2 analytically ! ! A25 A(6,5,9) 112.5825 calculate D2E/DX2 analytically ! ! A26 A(6,5,16) 108.2595 calculate D2E/DX2 analytically ! ! A27 A(9,5,16) 111.0691 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 114.4405 calculate D2E/DX2 analytically ! ! A29 A(1,6,10) 124.0472 calculate D2E/DX2 analytically ! ! A30 A(5,6,10) 121.5123 calculate D2E/DX2 analytically ! ! A31 A(2,13,14) 109.538 calculate D2E/DX2 analytically ! ! A32 A(2,13,15) 109.2243 calculate D2E/DX2 analytically ! ! A33 A(2,13,16) 109.3728 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.8327 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.8462 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.9801 calculate D2E/DX2 analytically ! ! A37 A(5,16,13) 109.3727 calculate D2E/DX2 analytically ! ! A38 A(5,16,17) 109.2235 calculate D2E/DX2 analytically ! ! A39 A(5,16,18) 109.5388 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.9799 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.8463 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.8329 calculate D2E/DX2 analytically ! ! A43 A(4,19,21) 108.7575 calculate D2E/DX2 analytically ! ! A44 A(3,20,21) 108.7576 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 108.0349 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.8077 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 110.5275 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.8075 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 110.5276 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.0783 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 57.1264 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.0752 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,13) -57.7487 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -122.8247 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -0.8759 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,13) 122.3002 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0001 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -179.9497 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 179.9498 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -54.2164 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) -177.2901 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,20) 62.8136 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -177.8496 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,12) 59.0767 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,20) -60.8196 calculate D2E/DX2 analytically ! ! D17 D(13,2,3,4) 62.0682 calculate D2E/DX2 analytically ! ! D18 D(13,2,3,12) -61.0054 calculate D2E/DX2 analytically ! ! D19 D(13,2,3,20) 179.0982 calculate D2E/DX2 analytically ! ! D20 D(1,2,13,14) 176.3709 calculate D2E/DX2 analytically ! ! D21 D(1,2,13,15) -66.9391 calculate D2E/DX2 analytically ! ! D22 D(1,2,13,16) 54.6996 calculate D2E/DX2 analytically ! ! D23 D(3,2,13,14) 59.6993 calculate D2E/DX2 analytically ! ! D24 D(3,2,13,15) 176.3893 calculate D2E/DX2 analytically ! ! D25 D(3,2,13,16) -61.972 calculate D2E/DX2 analytically ! ! D26 D(8,2,13,14) -59.5417 calculate D2E/DX2 analytically ! ! D27 D(8,2,13,15) 57.1483 calculate D2E/DX2 analytically ! ! D28 D(8,2,13,16) 178.787 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) -0.0001 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,11) -121.4965 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,19) 122.458 calculate D2E/DX2 analytically ! ! D32 D(12,3,4,5) 121.4958 calculate D2E/DX2 analytically ! ! D33 D(12,3,4,11) -0.0006 calculate D2E/DX2 analytically ! ! D34 D(12,3,4,19) -116.0461 calculate D2E/DX2 analytically ! ! D35 D(20,3,4,5) -122.4589 calculate D2E/DX2 analytically ! ! D36 D(20,3,4,11) 116.0447 calculate D2E/DX2 analytically ! ! D37 D(20,3,4,19) -0.0008 calculate D2E/DX2 analytically ! ! D38 D(2,3,20,21) -106.8079 calculate D2E/DX2 analytically ! ! D39 D(4,3,20,21) 12.8637 calculate D2E/DX2 analytically ! ! D40 D(12,3,20,21) 132.1254 calculate D2E/DX2 analytically ! ! D41 D(3,4,5,6) 54.2165 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,9) 177.8495 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,16) -62.0678 calculate D2E/DX2 analytically ! ! D44 D(11,4,5,6) 177.2904 calculate D2E/DX2 analytically ! ! D45 D(11,4,5,9) -59.0767 calculate D2E/DX2 analytically ! ! D46 D(11,4,5,16) 61.0061 calculate D2E/DX2 analytically ! ! D47 D(19,4,5,6) -62.8133 calculate D2E/DX2 analytically ! ! D48 D(19,4,5,9) 60.8197 calculate D2E/DX2 analytically ! ! D49 D(19,4,5,16) -179.0976 calculate D2E/DX2 analytically ! ! D50 D(3,4,19,21) -12.8624 calculate D2E/DX2 analytically ! ! D51 D(5,4,19,21) 106.8091 calculate D2E/DX2 analytically ! ! D52 D(11,4,19,21) -132.1241 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) -57.1266 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,10) 122.8246 calculate D2E/DX2 analytically ! ! D55 D(9,5,6,1) -179.0751 calculate D2E/DX2 analytically ! ! D56 D(9,5,6,10) 0.8761 calculate D2E/DX2 analytically ! ! D57 D(16,5,6,1) 57.7491 calculate D2E/DX2 analytically ! ! D58 D(16,5,6,10) -122.2996 calculate D2E/DX2 analytically ! ! D59 D(4,5,16,13) 61.9699 calculate D2E/DX2 analytically ! ! D60 D(4,5,16,17) -176.3921 calculate D2E/DX2 analytically ! ! D61 D(4,5,16,18) -59.7019 calculate D2E/DX2 analytically ! ! D62 D(6,5,16,13) -54.7017 calculate D2E/DX2 analytically ! ! D63 D(6,5,16,17) 66.9363 calculate D2E/DX2 analytically ! ! D64 D(6,5,16,18) -176.3735 calculate D2E/DX2 analytically ! ! D65 D(9,5,16,13) -178.7886 calculate D2E/DX2 analytically ! ! D66 D(9,5,16,17) -57.1507 calculate D2E/DX2 analytically ! ! D67 D(9,5,16,18) 59.5396 calculate D2E/DX2 analytically ! ! D68 D(2,13,16,5) 0.0014 calculate D2E/DX2 analytically ! ! D69 D(2,13,16,17) -120.5711 calculate D2E/DX2 analytically ! ! D70 D(2,13,16,18) 120.8816 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,5) -120.8778 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) 118.5497 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 0.0024 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,5) 120.575 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) 0.0025 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) -118.5448 calculate D2E/DX2 analytically ! ! D77 D(4,19,21,20) 21.4768 calculate D2E/DX2 analytically ! ! D78 D(4,19,21,22) 139.4502 calculate D2E/DX2 analytically ! ! D79 D(4,19,21,23) -99.567 calculate D2E/DX2 analytically ! ! D80 D(3,20,21,19) -21.4773 calculate D2E/DX2 analytically ! ! D81 D(3,20,21,22) -139.4508 calculate D2E/DX2 analytically ! ! D82 D(3,20,21,23) 99.5664 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 0.628087 -0.669681 -1.487021 2 6 0 0.733263 -1.294550 -0.115285 3 6 0 -0.434745 -0.776770 0.761100 4 6 0 -0.434834 0.777036 0.760753 5 6 0 0.733113 1.294561 -0.115859 6 6 0 0.628007 0.669068 -1.487318 7 1 0 0.558519 -1.278274 -2.384563 8 1 0 0.714367 -2.387807 -0.149104 9 1 0 0.714086 2.387800 -0.150166 10 1 0 0.558368 1.277254 -2.385131 11 1 0 -0.339314 1.188168 1.773364 12 1 0 -0.339168 -1.187441 1.773892 13 6 0 2.039171 -0.777757 0.557486 14 1 0 2.103930 -1.168054 1.581141 15 1 0 2.903983 -1.169588 0.013700 16 6 0 2.039090 0.778221 0.557121 17 1 0 2.903839 1.169885 0.013113 18 1 0 2.103852 1.169005 1.580590 19 8 0 -1.723260 1.143777 0.274957 20 8 0 -1.723135 -1.143874 0.275486 21 6 0 -2.343470 -0.000211 -0.277048 22 1 0 -3.402657 -0.000205 0.007559 23 1 0 -2.246894 -0.000457 -1.372544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511021 0.000000 3 C 2.489002 1.549320 0.000000 4 C 2.876678 2.534435 1.553806 0.000000 5 C 2.397782 2.589111 2.534436 1.549317 0.000000 6 C 1.338749 2.397780 2.876678 2.488999 1.511023 7 H 1.086650 2.276055 3.336657 3.886395 3.434673 8 H 2.179317 1.093943 2.178157 3.487797 3.682565 9 H 3.338078 3.682565 3.487797 2.178153 1.093943 10 H 2.145231 3.434671 3.886395 3.336654 2.276056 11 H 3.875252 3.298682 2.212412 1.097057 2.174990 12 H 3.440525 2.174988 1.097057 2.212413 3.298678 13 C 2.486533 1.557270 2.482281 2.929061 2.540409 14 H 3.440945 2.184625 2.696376 3.301777 3.289896 15 H 2.771601 2.178136 3.443838 3.936386 3.286562 16 C 2.875043 2.540412 2.929073 2.482291 1.557269 17 H 3.288382 3.286537 3.936382 3.443840 2.178125 18 H 3.868964 3.289925 3.301830 2.696424 2.184635 19 O 3.452829 3.483136 2.363283 1.424970 2.491836 20 O 2.976497 2.491846 1.424968 2.363281 3.483141 21 C 3.277556 3.341821 2.307385 2.307387 3.341823 22 H 4.350731 4.335465 3.159015 3.159015 4.335464 23 H 2.954061 3.483778 2.904992 2.904998 3.483787 6 7 8 9 10 6 C 0.000000 7 H 2.145231 0.000000 8 H 3.338077 2.500527 0.000000 9 H 2.179318 4.296141 4.775607 0.000000 10 H 1.086650 2.555527 4.296140 2.500526 0.000000 11 H 3.440526 4.917092 4.194487 2.499747 4.255214 12 H 3.875248 4.255214 2.499745 4.194484 4.917089 13 C 2.875049 3.331441 2.201507 3.503908 3.882633 14 H 3.868954 4.257611 2.532278 4.192038 4.909135 15 H 3.288431 3.356290 2.510972 4.180611 4.152509 16 C 2.486524 3.882625 3.503910 2.201508 3.331430 17 H 2.771556 4.152452 4.180583 2.510976 3.356239 18 H 3.440947 4.909141 4.192066 2.532278 4.257603 19 O 2.976478 4.259800 4.312069 2.769292 3.507095 20 O 3.452841 3.507117 2.769306 4.312070 4.259812 21 C 3.277555 3.807441 3.881668 3.881667 3.807439 22 H 4.350729 4.800690 4.761834 4.761829 4.800686 23 H 2.954064 3.244586 3.995661 3.995670 3.244591 11 12 13 14 15 11 H 0.000000 12 H 2.375609 0.000000 13 C 3.316687 2.702587 0.000000 14 H 3.399731 2.450766 1.097449 0.000000 15 H 4.378859 3.690071 1.094137 1.759818 0.000000 16 C 2.702612 3.316696 1.555979 2.200183 2.199388 17 H 3.690103 4.378861 2.199387 2.926520 2.339473 18 H 2.450835 3.399786 2.200184 2.337059 2.926495 19 O 2.040220 3.097918 4.234147 4.658118 5.179894 20 O 3.097905 2.040217 3.790582 4.043729 4.634589 21 C 3.103719 3.103724 4.528638 4.959444 5.384026 22 H 3.730196 3.730205 5.524536 5.844872 6.414141 23 H 3.866319 3.866317 4.764405 5.386762 5.460775 16 17 18 19 20 16 C 0.000000 17 H 1.094137 0.000000 18 H 1.097449 1.759819 0.000000 19 O 3.790585 4.634576 4.043774 0.000000 20 O 4.234160 5.179885 4.658169 2.287652 0.000000 21 C 4.528646 5.384011 4.959492 1.413534 1.413533 22 H 5.524543 6.414128 5.844923 2.049529 2.049526 23 H 4.764411 5.460751 5.386802 2.073095 2.073096 21 22 23 21 C 0.000000 22 H 1.096758 0.000000 23 H 1.099744 1.800131 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 -0.632218 -0.669355 1.479911 2 6 0 -0.731373 -1.294555 0.107877 3 6 0 0.440417 -0.776913 -0.763527 4 6 0 0.440413 0.776893 -0.763548 5 6 0 -0.731377 1.294556 0.107839 6 6 0 -0.632218 0.669393 1.479892 7 1 0 -0.566530 -1.277732 2.377892 8 1 0 -0.712560 -2.387803 0.142037 9 1 0 -0.712564 2.387804 0.141970 10 1 0 -0.566531 1.277796 2.377856 11 1 0 0.349288 1.187780 -1.776662 12 1 0 0.349282 -1.187829 -1.776629 13 6 0 -2.034363 -0.777999 -0.570706 14 1 0 -2.094634 -1.168542 -1.594541 15 1 0 -2.901517 -1.169753 -0.030605 16 6 0 -2.034376 0.777979 -0.570710 17 1 0 -2.901513 1.169720 -0.030572 18 1 0 -2.094696 1.168517 -1.594544 19 8 0 1.726687 1.143826 -0.272223 20 8 0 1.726698 -1.143826 -0.272211 21 6 0 2.344550 0.000006 0.282754 22 1 0 3.404968 0.000007 0.002769 23 1 0 2.243196 0.000012 1.377817 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406877 1.1622975 1.0592406 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 674.9066158613 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: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex2\endo_B3LYP_product.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=164757679. 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) = -500.585709603 A.U. after 1 cycles NFock= 1 Conv=0.23D-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. 53 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= 3.28D-13 8.31D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.58D-16 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 403 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 0.23841 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 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 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 1.95743 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 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941695 0.360506 -0.026687 -0.028431 -0.045470 0.664726 2 C 0.360506 5.082384 0.343219 -0.048107 0.008009 -0.045469 3 C -0.026687 0.343219 4.892628 0.331143 -0.048106 -0.028432 4 C -0.028431 -0.048107 0.331143 4.892630 0.343219 -0.026687 5 C -0.045470 0.008009 -0.048106 0.343219 5.082383 0.360505 6 C 0.664726 -0.045469 -0.028432 -0.026687 0.360505 4.941699 7 H 0.367828 -0.042708 0.002309 0.000063 0.005446 -0.047095 8 H -0.036686 0.369219 -0.037270 0.005480 0.000148 0.006232 9 H 0.006232 0.000148 0.005480 -0.037270 0.369219 -0.036686 10 H -0.047095 0.005446 0.000063 0.002309 -0.042708 0.367828 11 H 0.000872 0.002838 -0.034798 0.365725 -0.064674 0.005960 12 H 0.005960 -0.064674 0.365725 -0.034798 0.002838 0.000872 13 C -0.029883 0.327552 -0.033795 -0.016249 -0.043913 -0.030771 14 H 0.005205 -0.036320 -0.005206 0.001435 0.001133 0.000968 15 H -0.004543 -0.025571 0.003783 0.000220 0.001518 0.002201 16 C -0.030770 -0.043914 -0.016249 -0.033794 0.327552 -0.029883 17 H 0.002201 0.001518 0.000220 0.003783 -0.025572 -0.004543 18 H 0.000968 0.001133 0.001435 -0.005205 -0.036318 0.005205 19 O -0.000935 0.000023 -0.036360 0.246286 -0.049862 0.005344 20 O 0.005344 -0.049861 0.246287 -0.036360 0.000024 -0.000935 21 C 0.001171 0.000408 -0.059601 -0.059601 0.000408 0.001171 22 H 0.000368 -0.000444 0.003252 0.003252 -0.000444 0.000368 23 H 0.001422 0.002649 0.001235 0.001235 0.002649 0.001422 7 8 9 10 11 12 1 C 0.367828 -0.036686 0.006232 -0.047095 0.000872 0.005960 2 C -0.042708 0.369219 0.000148 0.005446 0.002838 -0.064674 3 C 0.002309 -0.037270 0.005480 0.000063 -0.034798 0.365725 4 C 0.000063 0.005480 -0.037270 0.002309 0.365725 -0.034798 5 C 0.005446 0.000148 0.369219 -0.042708 -0.064674 0.002838 6 C -0.047095 0.006232 -0.036686 0.367828 0.005960 0.000872 7 H 0.592201 -0.005661 -0.000137 -0.006758 0.000019 -0.000173 8 H -0.005661 0.606830 0.000001 -0.000137 -0.000193 -0.003932 9 H -0.000137 0.000001 0.606830 -0.005661 -0.003932 -0.000193 10 H -0.006758 -0.000137 -0.005661 0.592201 -0.000173 0.000019 11 H 0.000019 -0.000193 -0.003932 -0.000173 0.627301 -0.005568 12 H -0.000173 -0.003932 -0.000193 0.000019 -0.005568 0.627300 13 C 0.003026 -0.036562 0.005288 -0.000116 0.000491 0.000160 14 H -0.000170 -0.001858 -0.000157 0.000018 -0.000441 0.006536 15 H 0.000506 -0.002562 -0.000133 -0.000009 0.000020 -0.000230 16 C -0.000116 0.005288 -0.036562 0.003026 0.000160 0.000491 17 H -0.000009 -0.000133 -0.002562 0.000506 -0.000230 0.000020 18 H 0.000018 -0.000157 -0.001859 -0.000170 0.006535 -0.000441 19 O -0.000027 -0.000065 0.000432 0.000132 -0.041649 0.002296 20 O 0.000132 0.000432 -0.000065 -0.000027 0.002296 -0.041649 21 C -0.000082 -0.000365 -0.000365 -0.000082 0.006308 0.006309 22 H -0.000003 -0.000004 -0.000004 -0.000003 0.000260 0.000260 23 H 0.000313 0.000090 0.000090 0.000313 -0.000527 -0.000527 13 14 15 16 17 18 1 C -0.029883 0.005205 -0.004543 -0.030770 0.002201 0.000968 2 C 0.327552 -0.036320 -0.025571 -0.043914 0.001518 0.001133 3 C -0.033795 -0.005206 0.003783 -0.016249 0.000220 0.001435 4 C -0.016249 0.001435 0.000220 -0.033794 0.003783 -0.005205 5 C -0.043913 0.001133 0.001518 0.327552 -0.025572 -0.036318 6 C -0.030771 0.000968 0.002201 -0.029883 -0.004543 0.005205 7 H 0.003026 -0.000170 0.000506 -0.000116 -0.000009 0.000018 8 H -0.036562 -0.001858 -0.002562 0.005288 -0.000133 -0.000157 9 H 0.005288 -0.000157 -0.000133 -0.036562 -0.002562 -0.001859 10 H -0.000116 0.000018 -0.000009 0.003026 0.000506 -0.000170 11 H 0.000491 -0.000441 0.000020 0.000160 -0.000230 0.006535 12 H 0.000160 0.006536 -0.000230 0.000491 0.000020 -0.000441 13 C 5.111682 0.360620 0.367223 0.351543 -0.030269 -0.032473 14 H 0.360620 0.605968 -0.036783 -0.032473 0.004279 -0.008683 15 H 0.367223 -0.036783 0.583397 -0.030269 -0.009863 0.004279 16 C 0.351543 -0.032473 -0.030269 5.111680 0.367223 0.360620 17 H -0.030269 0.004279 -0.009863 0.367223 0.583398 -0.036783 18 H -0.032473 -0.008683 0.004279 0.360620 -0.036783 0.605967 19 O 0.000215 0.000001 0.000001 0.002811 -0.000061 0.000069 20 O 0.002811 0.000069 -0.000061 0.000215 0.000001 0.000001 21 C -0.000047 -0.000008 0.000002 -0.000047 0.000002 -0.000008 22 H 0.000014 0.000000 0.000000 0.000014 0.000000 0.000000 23 H -0.000086 -0.000003 0.000001 -0.000086 0.000001 -0.000003 19 20 21 22 23 1 C -0.000935 0.005344 0.001171 0.000368 0.001422 2 C 0.000023 -0.049861 0.000408 -0.000444 0.002649 3 C -0.036360 0.246287 -0.059601 0.003252 0.001235 4 C 0.246286 -0.036360 -0.059601 0.003252 0.001235 5 C -0.049862 0.000024 0.000408 -0.000444 0.002649 6 C 0.005344 -0.000935 0.001171 0.000368 0.001422 7 H -0.000027 0.000132 -0.000082 -0.000003 0.000313 8 H -0.000065 0.000432 -0.000365 -0.000004 0.000090 9 H 0.000432 -0.000065 -0.000365 -0.000004 0.000090 10 H 0.000132 -0.000027 -0.000082 -0.000003 0.000313 11 H -0.041649 0.002296 0.006308 0.000260 -0.000527 12 H 0.002296 -0.041649 0.006309 0.000260 -0.000527 13 C 0.000215 0.002811 -0.000047 0.000014 -0.000086 14 H 0.000001 0.000069 -0.000008 0.000000 -0.000003 15 H 0.000001 -0.000061 0.000002 0.000000 0.000001 16 C 0.002811 0.000215 -0.000047 0.000014 -0.000086 17 H -0.000061 0.000001 0.000002 0.000000 0.000001 18 H 0.000069 0.000001 -0.000008 0.000000 -0.000003 19 O 8.247639 -0.048661 0.264797 -0.034085 -0.049626 20 O -0.048661 8.247637 0.264798 -0.034085 -0.049625 21 C 0.264797 0.264798 4.639604 0.364983 0.358832 22 H -0.034085 -0.034085 0.364983 0.627352 -0.069858 23 H -0.049626 -0.049625 0.358832 -0.069858 0.673620 Mulliken charges: 1 1 C -0.113997 2 C -0.147984 3 C 0.129725 4 C 0.129723 5 C -0.147983 6 C -0.113998 7 H 0.131078 8 H 0.131865 9 H 0.131865 10 H 0.131078 11 H 0.133402 12 H 0.133402 13 C -0.276459 14 H 0.135870 15 H 0.146875 16 C -0.276459 17 H 0.146875 18 H 0.135870 19 O -0.508717 20 O -0.508716 21 C 0.211413 22 H 0.138806 23 H 0.126467 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 0.263126 4 C 0.263125 5 C -0.016117 6 C 0.017079 13 C 0.006285 16 C 0.006287 19 O -0.508717 20 O -0.508716 21 C 0.476685 APT charges: 1 1 C -0.035101 2 C 0.049083 3 C 0.434936 4 C 0.434932 5 C 0.049087 6 C -0.035101 7 H 0.011831 8 H -0.043183 9 H -0.043183 10 H 0.011830 11 H -0.070862 12 H -0.070861 13 C 0.091033 14 H -0.042335 15 H -0.040329 16 C 0.091033 17 H -0.040329 18 H -0.042335 19 O -0.688287 20 O -0.688288 21 C 0.839484 22 H -0.079992 23 H -0.093062 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023271 2 C 0.005900 3 C 0.364075 4 C 0.364070 5 C 0.005904 6 C -0.023270 13 C 0.008369 16 C 0.008369 19 O -0.688287 20 O -0.688288 21 C 0.666430 Electronic spatial extent (au): = 1343.1038 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= 1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3698 YYY= 0.0000 ZZZ= -1.2827 XYY= -6.8158 XXY= 0.0001 XXZ= 3.2841 XZZ= 5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7029 YYYY= -445.6100 ZZZZ= -349.6682 XXXY= 0.0006 XXXZ= 5.4138 YYYX= -0.0001 YYYZ= 0.0001 ZZZX= -2.3190 ZZZY= -0.0002 XXYY= -250.0533 XXZZ= -222.8157 YYZZ= -128.5711 XXYZ= 0.0000 YYXZ= -0.8283 ZZXY= -0.0001 N-N= 6.749066158613D+02 E-N=-2.515053760603D+03 KE= 4.960199750975D+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 --- -5.8831 0.0001 0.0007 0.0008 8.7558 9.7015 Low frequencies --- 82.0109 179.8685 221.6561 Diagonal vibrational polarizability: 11.8386863 3.6652869 7.4611388 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 -- 82.0107 179.8639 221.6557 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0565 6.1524 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 -0.03 0.04 -0.05 0.00 0.00 -0.05 -0.01 0.04 -0.02 4 6 0.03 0.04 0.05 0.00 0.00 -0.05 0.01 0.04 0.02 5 6 -0.06 0.03 -0.07 0.03 0.00 -0.02 0.00 -0.01 0.04 6 6 -0.06 0.12 -0.03 0.07 0.00 -0.02 -0.03 -0.07 0.02 7 1 0.10 0.17 0.07 0.10 0.00 -0.02 0.04 -0.09 -0.04 8 1 0.12 0.04 0.13 0.03 0.00 -0.02 0.01 -0.01 -0.08 9 1 -0.12 0.04 -0.13 0.03 0.00 -0.02 -0.01 -0.01 0.08 10 1 -0.10 0.17 -0.07 0.10 0.00 -0.02 -0.04 -0.09 0.04 11 1 0.18 0.10 0.05 0.00 0.02 -0.04 -0.03 0.06 0.03 12 1 -0.18 0.10 -0.05 0.00 -0.02 -0.04 0.03 0.06 -0.03 13 6 0.00 -0.07 0.11 -0.01 0.00 0.05 -0.08 0.00 0.13 14 1 -0.10 -0.22 0.17 -0.06 0.00 0.05 -0.38 -0.17 0.22 15 1 0.05 0.00 0.25 0.02 0.00 0.09 0.01 0.19 0.42 16 6 0.00 -0.07 -0.11 -0.01 0.00 0.05 0.08 0.00 -0.13 17 1 -0.05 0.00 -0.25 0.02 0.00 0.09 -0.01 0.19 -0.42 18 1 0.10 -0.22 -0.17 -0.06 0.00 0.05 0.38 -0.17 -0.22 19 8 -0.04 -0.03 0.28 0.02 -0.02 -0.07 0.03 0.02 -0.05 20 8 0.04 -0.03 -0.28 0.02 0.02 -0.07 -0.03 0.02 0.05 21 6 0.00 -0.15 0.00 -0.19 0.00 0.21 0.00 0.03 0.00 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 -- 223.0782 340.8100 349.4032 Red. masses -- 4.2793 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9130 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 0.00 0.00 -0.06 -0.06 0.18 -0.05 -0.08 -0.01 0.04 4 6 0.00 0.00 -0.06 0.06 0.18 0.05 -0.08 0.01 0.04 5 6 -0.02 0.00 -0.11 -0.06 0.05 0.04 -0.03 0.00 0.07 6 6 0.20 0.00 -0.12 -0.04 0.06 0.03 0.12 0.00 0.07 7 1 0.44 0.00 -0.14 0.09 0.03 -0.05 0.37 0.00 0.05 8 1 -0.02 0.00 -0.12 0.29 0.06 -0.03 -0.04 0.00 0.08 9 1 -0.02 0.00 -0.12 -0.29 0.06 0.03 -0.04 0.00 0.08 10 1 0.44 0.00 -0.14 -0.09 0.03 0.05 0.37 0.00 0.05 11 1 0.14 0.01 -0.07 0.05 0.27 0.09 -0.12 0.00 0.04 12 1 0.14 -0.01 -0.07 -0.05 0.27 -0.09 -0.12 0.00 0.04 13 6 -0.09 0.00 0.04 0.04 -0.16 -0.04 0.09 0.00 -0.13 14 1 -0.21 0.00 0.05 0.16 -0.12 -0.06 0.34 0.00 -0.15 15 1 -0.02 0.00 0.14 0.04 -0.26 -0.12 -0.05 0.00 -0.35 16 6 -0.09 0.00 0.04 -0.04 -0.16 0.04 0.09 0.00 -0.13 17 1 -0.02 0.00 0.14 -0.04 -0.26 0.12 -0.05 0.00 -0.35 18 1 -0.21 0.00 0.04 -0.16 -0.12 0.06 0.34 0.00 -0.15 19 8 -0.10 0.02 0.19 0.21 -0.04 -0.10 -0.07 0.00 -0.01 20 8 -0.10 -0.02 0.20 -0.21 -0.04 0.10 -0.07 0.00 -0.01 21 6 0.01 0.00 0.04 0.00 -0.12 0.00 -0.08 0.00 -0.02 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 -- 408.3576 482.8099 568.3996 Red. masses -- 4.3969 3.6530 4.1833 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3751 1.2704 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 0.08 -0.07 -0.05 -0.03 0.00 -0.10 0.09 -0.04 -0.08 4 6 -0.08 -0.07 0.05 -0.03 0.00 -0.10 -0.09 -0.04 0.08 5 6 -0.13 0.05 0.05 0.15 0.02 -0.01 -0.03 0.05 0.16 6 6 -0.26 0.03 0.05 -0.03 0.00 0.00 0.14 0.16 0.14 7 1 0.52 0.00 -0.09 -0.49 0.00 0.03 -0.29 0.03 -0.22 8 1 0.01 0.05 -0.04 0.22 -0.01 -0.01 0.06 0.06 0.05 9 1 -0.01 0.05 0.04 0.22 0.01 -0.01 -0.06 0.06 -0.05 10 1 -0.52 0.00 0.09 -0.49 0.00 0.03 0.29 0.03 0.22 11 1 -0.15 -0.04 0.06 -0.04 0.04 -0.09 -0.21 0.03 0.12 12 1 0.15 -0.04 -0.06 -0.04 -0.04 -0.09 0.21 0.03 -0.12 13 6 0.09 0.12 0.01 0.19 -0.01 0.07 -0.04 -0.08 -0.04 14 1 0.05 0.12 0.02 0.14 0.02 0.06 -0.30 -0.09 -0.03 15 1 0.15 0.06 0.06 0.18 0.02 0.08 0.10 -0.07 0.19 16 6 -0.09 0.12 -0.01 0.19 0.01 0.07 0.04 -0.08 0.04 17 1 -0.15 0.06 -0.06 0.18 -0.02 0.08 -0.10 -0.07 -0.19 18 1 -0.05 0.12 -0.02 0.14 -0.02 0.06 0.30 -0.09 0.03 19 8 -0.05 -0.10 -0.06 -0.16 0.01 0.05 -0.10 -0.07 -0.03 20 8 0.05 -0.10 0.06 -0.16 -0.01 0.05 0.10 -0.07 0.03 21 6 0.00 -0.04 0.00 -0.12 0.00 -0.04 0.00 0.00 0.00 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 -- 641.3394 652.8396 733.9140 Red. masses -- 5.7697 4.1347 1.7529 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0191 0.0465 38.7865 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 0.08 0.05 -0.19 0.06 0.09 0.06 0.04 -0.01 -0.05 4 6 0.08 -0.05 -0.19 -0.06 0.09 -0.06 0.04 0.01 -0.05 5 6 0.02 -0.30 0.00 -0.15 0.07 -0.03 -0.01 -0.03 -0.01 6 6 0.04 -0.01 0.23 0.16 -0.10 -0.07 -0.13 0.00 0.03 7 1 -0.23 -0.22 0.10 -0.38 -0.09 0.10 0.66 -0.03 -0.05 8 1 0.06 0.30 -0.04 0.13 0.06 -0.16 -0.01 0.03 -0.01 9 1 0.06 -0.30 -0.04 -0.13 0.06 0.16 -0.01 -0.03 -0.01 10 1 -0.23 0.22 0.10 0.38 -0.09 -0.10 0.66 0.03 -0.05 11 1 0.07 0.17 -0.10 0.00 0.05 -0.08 0.02 0.05 -0.03 12 1 0.07 -0.17 -0.10 0.00 0.05 0.08 0.02 -0.05 -0.03 13 6 -0.12 0.04 -0.07 0.17 0.08 0.08 0.07 0.01 0.03 14 1 0.04 -0.03 -0.05 0.12 -0.02 0.12 -0.03 -0.01 0.05 15 1 -0.09 -0.09 -0.11 0.28 -0.01 0.19 0.09 0.06 0.11 16 6 -0.12 -0.04 -0.07 -0.17 0.08 -0.08 0.07 -0.01 0.03 17 1 -0.09 0.09 -0.11 -0.28 -0.01 -0.19 0.09 -0.06 0.11 18 1 0.04 0.03 -0.05 -0.12 -0.02 -0.12 -0.03 0.01 0.05 19 8 -0.01 0.01 0.03 -0.04 -0.07 -0.03 0.00 0.06 0.01 20 8 -0.01 -0.01 0.03 0.04 -0.07 0.03 0.00 -0.06 0.01 21 6 0.00 0.00 0.01 0.00 -0.08 0.00 -0.03 0.00 -0.03 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 -- 744.3302 791.6757 812.5852 Red. masses -- 7.1268 2.1583 4.8431 Frc consts -- 2.3263 0.7970 1.8841 IR Inten -- 3.8488 4.4203 6.3664 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 0.08 -0.14 0.03 -0.02 0.08 0.15 0.03 0.20 0.09 4 6 0.08 0.14 0.03 -0.02 -0.08 0.15 -0.03 0.20 -0.09 5 6 -0.02 0.05 0.02 0.05 -0.10 -0.05 0.06 0.04 -0.03 6 6 0.08 0.00 0.01 0.02 0.00 -0.01 -0.05 -0.04 -0.08 7 1 -0.36 0.03 0.06 -0.02 -0.07 -0.05 0.18 0.04 0.13 8 1 -0.13 -0.05 0.08 0.09 0.10 -0.11 0.20 0.05 -0.10 9 1 -0.13 0.05 0.08 0.09 -0.10 -0.11 -0.20 0.05 0.10 10 1 -0.36 -0.03 0.06 -0.02 0.07 -0.05 -0.18 0.04 -0.13 11 1 0.00 0.01 -0.02 -0.11 -0.23 0.09 -0.06 0.23 -0.09 12 1 0.00 -0.01 -0.02 -0.11 0.23 0.09 0.06 0.23 0.09 13 6 -0.06 0.00 -0.02 0.02 0.02 -0.07 -0.17 -0.05 -0.05 14 1 -0.01 0.01 -0.03 -0.31 -0.24 0.05 -0.06 0.03 -0.09 15 1 -0.08 -0.02 -0.07 0.19 0.20 0.32 -0.29 0.05 -0.18 16 6 -0.06 0.00 -0.02 0.02 -0.02 -0.07 0.17 -0.05 0.05 17 1 -0.08 0.02 -0.07 0.19 -0.20 0.32 0.29 0.05 0.18 18 1 -0.01 -0.01 -0.03 -0.31 0.24 0.05 0.06 0.03 0.09 19 8 0.05 0.40 0.03 -0.02 0.03 -0.02 -0.18 -0.14 -0.04 20 8 0.05 -0.40 0.03 -0.02 -0.03 -0.02 0.18 -0.14 0.04 21 6 -0.15 0.00 -0.13 -0.04 0.00 -0.03 0.00 -0.03 0.00 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 -- 834.7070 859.3931 865.8222 Red. masses -- 2.1907 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1418 4.1444 9.1979 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 0.00 0.06 0.07 -0.06 -0.01 0.16 -0.02 -0.08 -0.03 4 6 0.00 -0.06 0.07 0.06 -0.01 -0.16 -0.02 0.08 -0.03 5 6 -0.03 -0.12 -0.02 0.06 0.15 0.01 -0.11 -0.03 0.00 6 6 0.00 -0.01 -0.10 -0.02 -0.04 0.13 0.04 0.00 0.00 7 1 -0.04 -0.02 -0.12 0.12 -0.30 -0.32 -0.19 -0.03 -0.01 8 1 -0.08 0.12 -0.11 -0.06 0.15 0.00 -0.45 0.03 0.01 9 1 -0.08 -0.12 -0.11 0.06 0.15 0.00 -0.45 -0.03 0.01 10 1 -0.04 0.02 -0.12 -0.12 -0.30 0.32 -0.19 0.03 -0.01 11 1 -0.05 -0.13 0.05 0.15 -0.23 -0.26 0.02 0.17 0.00 12 1 -0.05 0.13 0.05 -0.15 -0.23 0.26 0.03 -0.17 0.00 13 6 0.02 0.09 0.11 0.03 -0.05 0.01 0.10 0.13 0.00 14 1 0.37 0.35 -0.02 0.08 -0.14 0.05 -0.08 -0.06 0.09 15 1 -0.04 -0.24 -0.23 0.09 -0.12 0.06 0.11 0.34 0.17 16 6 0.02 -0.09 0.11 -0.03 -0.05 -0.01 0.10 -0.13 0.00 17 1 -0.04 0.24 -0.23 -0.09 -0.12 -0.06 0.11 -0.34 0.17 18 1 0.37 -0.35 -0.02 -0.08 -0.14 -0.05 -0.08 0.06 0.09 19 8 0.00 0.03 -0.01 -0.02 0.01 0.02 0.02 -0.02 0.00 20 8 0.00 -0.03 -0.01 0.02 0.01 -0.02 0.02 0.02 0.00 21 6 0.00 0.00 -0.01 0.00 -0.02 0.00 0.02 0.00 0.02 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 -- 916.2201 959.8045 971.3698 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2334 0.0114 0.7732 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 0.00 0.00 0.13 0.02 0.05 0.02 0.00 0.00 -0.01 4 6 0.00 0.00 -0.13 0.02 -0.05 0.02 0.00 0.00 0.01 5 6 -0.10 -0.06 0.03 -0.02 0.11 -0.13 0.02 0.00 0.01 6 6 0.01 0.02 -0.01 0.01 0.04 0.15 0.11 0.00 -0.03 7 1 0.08 0.08 0.05 0.00 -0.04 0.17 0.69 0.04 0.00 8 1 0.26 -0.06 -0.03 -0.10 -0.12 -0.41 -0.06 0.00 -0.04 9 1 -0.26 -0.06 0.03 -0.10 0.12 -0.41 0.06 0.00 0.04 10 1 -0.08 0.08 -0.05 0.00 0.04 0.17 -0.69 0.04 0.00 11 1 0.00 -0.17 -0.20 0.11 -0.30 -0.10 0.00 0.02 0.02 12 1 0.00 -0.17 0.20 0.11 0.30 -0.10 0.00 0.02 -0.02 13 6 -0.04 0.02 -0.12 0.01 0.07 0.02 0.02 0.00 0.00 14 1 -0.42 0.12 -0.13 -0.06 0.30 -0.07 -0.03 -0.02 0.01 15 1 0.09 0.10 0.15 0.00 0.00 -0.06 0.06 -0.02 0.05 16 6 0.04 0.02 0.12 0.01 -0.07 0.02 -0.02 0.00 0.00 17 1 -0.09 0.10 -0.15 0.00 0.00 -0.06 -0.06 -0.02 -0.05 18 1 0.42 0.12 0.13 -0.06 -0.30 -0.07 0.03 -0.02 -0.01 19 8 0.02 0.06 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 20 8 -0.02 0.06 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 21 6 0.00 -0.12 0.00 -0.01 0.00 -0.01 0.00 0.02 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 -- 997.5419 999.6204 1003.2435 Red. masses -- 3.1320 4.9522 2.1892 Frc consts -- 1.8363 2.9155 1.2982 IR Inten -- 52.1187 9.9722 3.6467 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 0.11 0.05 0.00 0.22 -0.13 0.11 0.02 -0.02 -0.01 4 6 -0.11 0.05 0.00 0.22 0.13 0.11 -0.02 -0.02 0.01 5 6 0.05 -0.05 -0.02 0.07 -0.01 0.02 0.09 0.08 0.08 6 6 0.02 0.02 0.06 -0.01 -0.01 -0.02 -0.06 -0.01 -0.13 7 1 0.08 -0.05 -0.11 0.07 0.04 0.00 -0.10 0.17 0.26 8 1 -0.17 -0.05 0.12 -0.17 0.00 0.14 -0.32 0.07 -0.27 9 1 0.17 -0.05 -0.12 -0.17 0.00 0.14 0.32 0.07 0.27 10 1 -0.08 -0.05 0.11 0.07 -0.04 0.00 0.10 0.17 -0.26 11 1 -0.39 0.01 0.00 0.27 0.19 0.13 -0.13 -0.05 0.01 12 1 0.39 0.01 0.00 0.27 -0.19 0.13 0.13 -0.05 -0.01 13 6 0.00 0.01 0.08 -0.07 0.07 -0.02 0.04 -0.05 -0.05 14 1 0.25 -0.02 0.08 -0.07 0.16 -0.05 -0.12 -0.14 -0.01 15 1 -0.14 0.01 -0.14 0.01 -0.11 -0.01 0.22 -0.14 0.17 16 6 0.00 0.01 -0.08 -0.07 -0.07 -0.02 -0.04 -0.05 0.05 17 1 0.14 0.01 0.14 0.01 0.11 -0.01 -0.22 -0.14 -0.17 18 1 -0.25 -0.02 -0.08 -0.07 -0.16 -0.05 0.12 -0.14 0.01 19 8 -0.05 0.11 -0.04 -0.05 -0.15 0.01 -0.02 0.04 -0.01 20 8 0.05 0.11 0.04 -0.05 0.15 0.01 0.02 0.04 0.01 21 6 0.00 -0.29 0.00 -0.26 0.00 -0.20 0.00 -0.07 0.00 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 1050.6207 1055.8822 Red. masses -- 3.8594 2.7355 2.4473 Frc consts -- 2.4359 1.7790 1.6076 IR Inten -- 0.7103 7.1454 8.9827 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 -0.11 -0.10 -0.13 -0.10 0.02 0.06 0.11 -0.05 4 6 -0.10 -0.11 0.10 -0.13 0.10 0.02 0.06 -0.11 -0.05 5 6 -0.10 0.21 -0.05 0.16 0.00 -0.02 0.04 0.05 0.12 6 6 0.03 -0.09 -0.08 -0.03 0.00 0.01 -0.01 -0.01 -0.05 7 1 0.04 -0.18 0.01 0.13 -0.02 -0.02 0.04 0.26 0.10 8 1 0.26 0.22 0.16 0.14 0.00 -0.06 0.15 -0.04 0.12 9 1 -0.26 0.22 -0.16 0.14 0.00 -0.06 0.15 0.04 0.12 10 1 -0.04 -0.18 -0.01 0.13 0.02 -0.02 0.04 -0.26 0.10 11 1 -0.11 -0.27 0.04 -0.20 0.36 0.13 -0.01 -0.22 -0.09 12 1 0.11 -0.27 -0.04 -0.20 -0.36 0.13 -0.01 0.22 -0.09 13 6 -0.14 -0.03 -0.01 -0.06 0.13 -0.04 -0.04 0.15 -0.03 14 1 0.05 0.02 -0.04 -0.17 0.37 -0.12 -0.06 0.05 0.02 15 1 -0.25 0.01 -0.15 0.06 -0.07 -0.01 -0.21 0.45 -0.08 16 6 0.14 -0.03 0.01 -0.06 -0.13 -0.04 -0.04 -0.15 -0.03 17 1 0.25 0.01 0.15 0.06 0.07 -0.01 -0.21 -0.45 -0.08 18 1 -0.05 0.02 0.04 -0.17 -0.37 -0.12 -0.06 -0.05 0.02 19 8 0.04 0.04 0.01 0.02 0.02 0.00 -0.02 0.02 0.00 20 8 -0.04 0.04 -0.01 0.02 -0.02 0.00 -0.02 -0.02 0.00 21 6 0.00 -0.02 0.00 0.05 0.00 0.06 0.01 0.00 0.00 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 -- 1108.7002 1114.8396 1140.4483 Red. masses -- 6.9741 1.7387 2.7902 Frc consts -- 5.0509 1.2732 2.1382 IR Inten -- 18.0131 0.1834 165.7570 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 0.37 0.03 0.19 -0.02 -0.03 0.05 -0.10 0.05 -0.03 4 6 -0.37 0.03 -0.19 0.02 -0.03 -0.05 -0.10 -0.05 -0.03 5 6 0.06 -0.02 0.01 -0.03 -0.01 0.11 -0.03 0.00 0.00 6 6 -0.03 0.00 0.03 0.01 0.03 -0.01 0.01 0.00 0.00 7 1 -0.02 0.07 0.02 0.01 0.18 0.11 -0.02 0.03 0.02 8 1 -0.25 -0.02 0.03 0.17 -0.02 -0.44 0.23 0.00 -0.19 9 1 0.25 -0.02 -0.03 -0.17 -0.02 0.44 0.23 0.00 -0.19 10 1 0.02 0.07 -0.02 -0.01 0.18 -0.11 -0.02 -0.03 0.02 11 1 -0.23 0.23 -0.11 0.01 -0.16 -0.09 0.00 0.22 0.08 12 1 0.23 0.23 0.11 -0.01 -0.16 0.09 0.00 -0.22 0.08 13 6 -0.01 -0.02 0.00 -0.05 0.00 0.11 0.01 0.00 0.01 14 1 0.00 -0.05 0.01 0.26 0.10 0.05 0.03 -0.02 0.02 15 1 -0.04 0.04 -0.01 -0.17 -0.13 -0.18 -0.07 0.14 -0.03 16 6 0.01 -0.02 0.00 0.05 0.00 -0.11 0.01 0.00 0.01 17 1 0.04 0.04 0.01 0.17 -0.13 0.18 -0.07 -0.14 -0.03 18 1 0.00 -0.05 -0.01 -0.26 0.10 -0.05 0.03 0.02 0.02 19 8 0.18 -0.08 0.11 0.00 0.00 0.02 0.11 -0.05 0.11 20 8 -0.18 -0.08 -0.11 0.00 0.00 -0.02 0.11 0.05 0.11 21 6 0.00 0.22 0.00 0.00 0.02 0.00 -0.08 0.00 -0.24 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 -- 1152.8560 1175.9759 1195.8856 Red. masses -- 1.0374 1.3439 1.7400 Frc consts -- 0.8123 1.0950 1.4661 IR Inten -- 1.5713 14.4134 112.9468 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 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.08 0.02 -0.04 4 6 0.01 0.00 0.00 0.00 0.01 -0.01 -0.08 -0.02 -0.04 5 6 0.00 -0.02 0.00 0.04 0.00 0.01 0.05 0.00 0.01 6 6 0.00 -0.02 -0.01 0.00 -0.01 0.00 -0.01 -0.02 0.00 7 1 0.02 0.49 0.31 0.02 0.10 0.05 0.03 0.10 0.05 8 1 -0.07 0.01 -0.30 -0.29 0.00 0.16 -0.30 0.01 0.17 9 1 -0.07 -0.01 -0.30 -0.29 0.00 0.16 -0.30 -0.01 0.17 10 1 0.02 -0.49 0.31 0.02 -0.10 0.05 0.03 -0.10 0.05 11 1 -0.05 0.15 0.07 -0.02 -0.18 -0.09 0.03 -0.36 -0.18 12 1 -0.05 -0.15 0.07 -0.02 0.18 -0.09 0.03 0.36 -0.18 13 6 -0.01 -0.01 0.00 -0.01 0.00 -0.02 -0.01 0.01 -0.02 14 1 0.07 -0.13 0.04 -0.04 0.03 -0.03 0.03 -0.05 0.01 15 1 0.06 -0.09 0.03 0.16 -0.23 0.08 0.13 -0.19 0.06 16 6 -0.01 0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.01 -0.02 17 1 0.06 0.09 0.03 0.16 0.23 0.08 0.13 0.19 0.06 18 1 0.07 0.13 0.04 -0.04 -0.03 -0.03 0.03 0.05 0.01 19 8 -0.01 0.01 -0.01 -0.04 -0.01 0.02 0.09 -0.01 0.03 20 8 -0.01 -0.01 -0.01 -0.04 0.01 0.02 0.09 0.01 0.03 21 6 0.00 0.00 0.02 0.12 0.00 -0.06 -0.13 0.00 0.00 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 -- 1212.2295 1223.0184 1262.4162 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 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 4 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 -0.03 5 6 -0.07 -0.02 -0.02 0.00 0.00 0.00 -0.07 0.00 0.01 6 6 0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 7 1 -0.04 0.22 0.13 0.00 0.01 0.00 0.00 -0.03 -0.01 8 1 0.21 0.04 0.30 0.01 0.00 -0.04 -0.42 0.00 0.14 9 1 0.21 -0.04 0.30 -0.01 0.00 0.04 0.42 0.00 -0.14 10 1 -0.04 -0.22 0.13 0.00 0.01 0.00 0.00 -0.03 0.01 11 1 0.02 0.02 0.01 0.01 -0.09 -0.03 0.10 0.17 0.03 12 1 0.02 -0.02 0.01 -0.01 -0.09 0.03 -0.10 0.17 -0.03 13 6 0.05 -0.03 -0.01 0.00 0.00 0.00 -0.06 -0.01 0.04 14 1 -0.30 0.40 -0.15 0.00 0.01 0.00 -0.06 0.30 -0.08 15 1 0.10 -0.06 0.05 0.00 -0.01 0.00 0.09 -0.38 0.01 16 6 0.05 0.03 -0.01 0.00 0.00 0.00 0.06 -0.01 -0.04 17 1 0.10 0.06 0.05 0.00 -0.01 0.00 -0.09 -0.38 -0.01 18 1 -0.30 -0.40 -0.15 0.00 0.01 0.00 0.06 0.30 0.08 19 8 0.01 0.00 0.00 0.02 0.02 -0.03 0.00 0.00 -0.01 20 8 0.01 0.00 0.00 -0.02 0.02 0.03 0.00 0.00 0.01 21 6 -0.02 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 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 -- 1271.8316 1284.1748 1326.5217 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 0.04 0.10 -0.03 0.01 0.00 0.00 -0.03 -0.08 0.07 4 6 0.04 -0.10 -0.03 -0.01 0.00 0.00 0.03 -0.08 -0.07 5 6 -0.03 0.05 0.10 0.09 0.01 0.02 0.00 0.01 0.04 6 6 0.01 0.04 -0.02 -0.01 -0.01 -0.02 0.00 0.00 -0.02 7 1 -0.04 -0.20 -0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 8 1 -0.14 -0.06 -0.22 0.38 0.02 0.26 0.20 0.02 0.13 9 1 -0.14 0.06 -0.22 -0.38 0.02 -0.26 -0.20 0.02 -0.13 10 1 -0.04 0.20 -0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 11 1 -0.19 0.24 0.13 -0.11 -0.03 0.00 -0.01 0.56 0.20 12 1 -0.19 -0.24 0.13 0.11 -0.03 0.00 0.01 0.56 -0.20 13 6 0.01 0.01 -0.04 0.04 -0.01 0.06 -0.01 0.03 -0.01 14 1 -0.15 0.10 -0.06 -0.17 0.42 -0.09 0.13 -0.18 0.06 15 1 0.27 -0.32 0.14 0.11 -0.19 0.02 0.01 0.01 0.01 16 6 0.01 -0.01 -0.04 -0.04 -0.01 -0.06 0.01 0.03 0.01 17 1 0.27 0.32 0.14 -0.11 -0.19 -0.02 -0.01 0.01 -0.01 18 1 -0.15 -0.10 -0.06 0.17 0.42 0.09 -0.13 -0.18 -0.06 19 8 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.02 -0.01 20 8 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 21 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 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 1357.9294 1359.2494 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 0.03 -0.01 -0.04 0.03 0.01 0.05 -0.02 -0.03 4 6 0.01 0.03 0.01 -0.04 -0.03 0.01 -0.05 -0.02 0.03 5 6 0.01 -0.01 0.02 -0.03 0.02 -0.01 0.04 -0.01 -0.10 6 6 0.00 -0.04 0.04 0.00 0.00 0.01 0.00 0.03 0.02 7 1 0.01 0.26 0.17 0.00 0.00 0.01 0.00 -0.09 -0.10 8 1 0.09 0.00 0.26 0.22 -0.01 0.13 0.19 -0.03 -0.42 9 1 -0.09 0.00 -0.26 0.22 0.01 0.13 -0.19 -0.03 0.42 10 1 -0.01 0.26 -0.17 0.00 0.00 0.01 0.00 -0.09 0.10 11 1 -0.10 -0.16 -0.06 0.52 0.11 0.03 0.24 0.09 0.05 12 1 0.10 -0.16 0.06 0.52 -0.11 0.02 -0.24 0.09 -0.05 13 6 -0.06 0.07 -0.03 -0.02 0.07 -0.01 -0.04 0.04 -0.02 14 1 0.20 -0.27 0.09 0.15 -0.16 0.07 -0.01 0.00 0.00 15 1 0.20 -0.31 0.11 0.19 -0.20 0.12 0.20 -0.32 0.11 16 6 0.06 0.07 0.03 -0.02 -0.07 -0.01 0.04 0.04 0.02 17 1 -0.20 -0.31 -0.11 0.19 0.20 0.12 -0.20 -0.33 -0.11 18 1 -0.20 -0.27 -0.09 0.15 0.16 0.07 0.01 0.00 0.00 19 8 0.01 -0.01 0.01 -0.01 0.02 -0.02 -0.01 0.01 -0.02 20 8 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 0.01 0.01 0.02 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 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 -- 1369.1234 1377.1699 1416.8265 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1173 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 0.05 0.00 -0.02 0.03 -0.10 -0.01 -0.04 -0.06 0.00 4 6 -0.05 0.00 0.02 0.03 0.10 -0.01 -0.04 0.06 0.00 5 6 0.01 0.02 0.02 -0.06 0.00 0.02 0.01 -0.04 0.11 6 6 0.00 -0.04 0.06 0.00 0.01 0.00 0.00 0.01 -0.02 7 1 0.02 0.31 0.19 -0.01 -0.02 -0.01 0.00 -0.02 -0.04 8 1 -0.01 0.02 0.13 0.41 0.00 -0.13 0.01 0.03 -0.41 9 1 0.01 0.02 -0.13 0.41 0.00 -0.13 0.01 -0.03 -0.41 10 1 -0.02 0.31 -0.19 -0.01 0.02 -0.01 0.00 0.02 -0.04 11 1 0.53 0.02 -0.02 -0.31 -0.29 -0.16 0.42 -0.18 -0.13 12 1 -0.53 0.02 0.02 -0.31 0.29 -0.16 0.42 0.18 -0.13 13 6 0.02 -0.02 0.01 -0.01 0.05 -0.01 0.02 -0.05 -0.01 14 1 -0.04 0.05 -0.01 0.08 -0.10 0.05 -0.16 0.20 -0.09 15 1 -0.07 0.11 -0.05 0.17 -0.18 0.09 -0.03 0.07 0.01 16 6 -0.02 -0.02 -0.01 -0.01 -0.05 -0.01 0.02 0.05 -0.01 17 1 0.07 0.11 0.05 0.17 0.18 0.09 -0.03 -0.07 0.01 18 1 0.04 0.05 0.01 0.08 0.10 0.05 -0.16 -0.20 -0.09 19 8 -0.03 0.02 -0.03 0.01 -0.02 0.02 -0.01 0.00 -0.01 20 8 0.03 0.02 0.03 0.01 0.02 0.02 -0.01 0.00 -0.01 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 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 -- 1429.9337 1457.1114 1517.7675 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 -0.04 -0.04 0.01 -0.05 0.02 -0.01 -0.01 0.00 0.00 4 6 0.04 -0.04 -0.01 0.05 0.02 0.01 0.01 0.00 0.00 5 6 -0.01 0.04 -0.09 -0.01 0.00 -0.01 -0.01 0.01 -0.01 6 6 0.01 -0.05 0.11 0.00 0.00 0.00 0.00 0.00 0.01 7 1 0.01 0.39 0.18 0.00 0.02 0.01 0.00 0.03 0.01 8 1 0.00 0.04 -0.23 -0.04 0.00 0.01 -0.01 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 -0.01 0.39 -0.18 0.00 0.02 -0.01 0.00 0.03 -0.01 11 1 -0.35 0.18 0.10 -0.21 -0.08 -0.01 -0.04 0.01 0.01 12 1 0.35 0.18 -0.10 0.21 -0.08 0.01 0.04 0.01 -0.01 13 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.04 0.04 0.02 14 1 -0.08 0.19 -0.07 0.01 0.02 -0.01 -0.42 -0.24 0.13 15 1 -0.01 0.07 0.04 0.02 0.00 0.03 -0.13 -0.24 -0.41 16 6 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 -0.02 17 1 0.01 0.07 -0.04 -0.02 0.00 -0.03 0.13 -0.24 0.41 18 1 0.08 0.19 0.07 -0.01 0.02 0.01 0.42 -0.24 -0.13 19 8 0.01 0.00 0.01 -0.03 -0.01 -0.02 0.00 0.00 0.00 20 8 -0.01 0.00 -0.01 0.03 -0.01 0.02 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 0.00 0.00 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 -- 1536.8576 1580.6851 1693.7268 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6229 IR Inten -- 3.5014 4.5876 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 -0.01 0.00 0.00 0.02 0.01 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 6 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.45 0.05 7 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 -0.12 -0.41 8 1 -0.02 -0.01 0.01 0.00 0.00 -0.01 -0.02 -0.07 -0.28 9 1 -0.02 0.01 0.01 0.00 0.00 -0.01 -0.02 0.07 -0.28 10 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.12 -0.41 11 1 -0.03 0.01 0.00 0.02 -0.01 -0.01 -0.05 0.02 0.01 12 1 -0.03 -0.01 0.00 0.02 0.01 -0.01 -0.05 -0.02 0.01 13 6 -0.04 -0.04 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 14 1 0.42 0.24 -0.14 -0.01 0.00 0.00 0.07 0.00 -0.01 15 1 0.12 0.24 0.41 0.00 0.00 0.00 0.03 0.00 0.06 16 6 -0.04 0.04 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 17 1 0.12 -0.24 0.41 0.00 0.00 0.00 0.03 0.00 0.06 18 1 0.42 -0.24 -0.14 -0.01 0.00 0.00 0.07 0.00 -0.01 19 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.07 0.00 0.05 0.00 0.00 0.00 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 -- 3017.0878 3042.4288 3046.0020 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8711 5.8888 IR Inten -- 105.7852 1.1427 32.8125 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 0.02 0.04 0.00 0.02 0.04 4 6 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 0.02 -0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 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 0.00 0.00 11 1 0.00 -0.01 0.04 0.04 -0.18 0.44 0.03 -0.19 0.47 12 1 0.00 0.01 0.04 -0.04 -0.18 -0.44 -0.03 -0.19 -0.47 13 6 0.00 0.00 0.00 -0.01 -0.02 -0.03 0.01 0.02 0.03 14 1 0.00 0.00 0.00 0.02 0.17 0.46 -0.02 -0.15 -0.42 15 1 0.00 0.00 0.00 0.13 0.06 -0.10 -0.14 -0.06 0.10 16 6 0.00 0.00 0.00 0.01 -0.02 0.03 -0.01 0.02 -0.03 17 1 0.00 0.00 0.00 -0.13 0.06 0.10 0.14 -0.06 -0.10 18 1 0.00 0.00 0.00 -0.02 0.17 -0.46 0.02 -0.15 0.42 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.02 0.00 -0.07 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 -- 3055.9044 3061.7873 3075.8365 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1611 IR Inten -- 6.0168 102.5481 88.4837 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 0.01 0.03 0.00 -0.02 -0.04 0.00 0.00 -0.01 4 6 0.00 -0.01 0.03 0.00 0.02 -0.04 0.00 0.00 -0.01 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 9 1 0.00 0.02 0.00 0.00 0.14 0.00 0.00 0.05 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.03 0.16 -0.37 0.04 -0.21 0.50 0.01 -0.05 0.12 12 1 -0.03 -0.16 -0.37 0.04 0.21 0.50 0.01 0.05 0.12 13 6 -0.02 -0.02 -0.03 -0.01 -0.02 -0.02 0.00 0.00 0.00 14 1 0.02 0.18 0.49 0.01 0.12 0.33 0.00 0.01 0.02 15 1 0.18 0.07 -0.12 0.15 0.06 -0.10 0.02 0.01 -0.01 16 6 -0.02 0.02 -0.03 -0.01 0.02 -0.02 0.00 0.00 0.00 17 1 0.18 -0.07 -0.12 0.15 -0.06 -0.10 0.02 -0.01 -0.01 18 1 0.02 -0.18 0.49 0.01 -0.12 0.33 0.00 -0.01 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.08 0.00 -0.05 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 -- 3093.4877 3098.4032 3099.9985 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4488 68.3987 10.5905 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 5 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.02 0.00 -0.03 0.04 0.00 -0.03 0.03 8 1 0.00 0.30 -0.01 -0.01 0.63 -0.02 -0.01 0.68 -0.02 9 1 0.00 0.30 0.01 0.01 0.63 0.02 -0.01 -0.68 -0.02 10 1 0.00 -0.01 -0.02 0.00 -0.03 -0.04 0.00 0.03 0.03 11 1 0.00 0.01 -0.03 0.00 0.02 -0.05 0.00 -0.04 0.10 12 1 0.00 0.01 0.03 0.00 0.02 0.05 0.00 0.04 0.10 13 6 0.04 0.01 -0.04 -0.02 -0.01 0.02 0.00 0.00 -0.01 14 1 0.02 0.08 0.22 0.00 -0.02 -0.05 0.01 0.04 0.12 15 1 -0.47 -0.21 0.30 0.24 0.10 -0.15 -0.03 -0.01 0.02 16 6 -0.04 0.01 0.04 0.02 -0.01 -0.02 0.00 0.00 -0.01 17 1 0.47 -0.21 -0.30 -0.24 0.10 0.15 -0.03 0.01 0.02 18 1 -0.02 0.08 -0.22 0.00 -0.02 0.05 0.01 -0.04 0.12 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -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 -- 3113.2458 3185.5561 3207.7022 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5174 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.03 0.05 0.00 -0.04 -0.05 7 1 0.00 -0.01 0.01 0.04 -0.39 0.58 0.04 -0.40 0.58 8 1 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 -0.04 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 0.01 0.01 -0.04 -0.39 -0.58 0.04 0.40 0.58 11 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.04 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 -0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.51 0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.04 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.51 -0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.378951552.736081703.80674 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 525096.5 (Joules/Mol) 125.50108 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 118.00 258.78 318.91 320.96 490.35 (Kelvin) 502.71 587.53 694.65 817.80 922.74 939.29 1055.94 1070.92 1139.04 1169.13 1200.96 1236.47 1245.72 1318.23 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 1953.76 1955.65 1969.86 1981.44 2038.49 2057.35 2096.46 2183.73 2211.19 2274.25 2436.89 4340.91 4377.37 4382.51 4396.76 4405.22 4425.44 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= -500.418691 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.605 33.798 88.518 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 18.312 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 0.150373D-76 -76.822831 -176.891105 Total V=0 0.147908D+16 15.169992 34.930197 Vib (Bot) 0.372533D-90 -90.428835 -208.220087 Vib (Bot) 1 0.251039D+01 0.399741 0.920437 Vib (Bot) 2 0.111673D+01 0.047950 0.110409 Vib (Bot) 3 0.891771D+00 -0.049747 -0.114546 Vib (Bot) 4 0.885551D+00 -0.052787 -0.121546 Vib (Bot) 5 0.544555D+00 -0.263958 -0.607786 Vib (Bot) 6 0.528247D+00 -0.277163 -0.638192 Vib (Bot) 7 0.433785D+00 -0.362726 -0.835207 Vib (Bot) 8 0.345567D+00 -0.461468 -1.062569 Vib (Bot) 9 0.271198D+00 -0.566714 -1.304907 Vib (V=0) 0.366427D+02 1.563988 3.601215 Vib (V=0) 1 0.305970D+01 0.485678 1.118316 Vib (V=0) 2 0.172356D+01 0.236426 0.544391 Vib (V=0) 3 0.152238D+01 0.182522 0.420273 Vib (V=0) 4 0.151696D+01 0.180973 0.416706 Vib (V=0) 5 0.123928D+01 0.093171 0.214534 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 -0.000001118 0.000043868 -0.000021269 2 6 -0.000002413 -0.000024151 0.000059261 3 6 0.000056226 0.000081943 0.000014307 4 6 0.000055359 -0.000081927 0.000014287 5 6 -0.000001955 0.000024134 0.000058109 6 6 -0.000001334 -0.000043360 -0.000021094 7 1 -0.000001151 -0.000010986 -0.000005534 8 1 -0.000002461 0.000015219 -0.000005276 9 1 -0.000002282 -0.000015234 -0.000005315 10 1 -0.000001168 0.000010956 -0.000005469 11 1 0.000008483 -0.000006781 -0.000005211 12 1 0.000008359 0.000007005 -0.000005060 13 6 0.000011490 -0.000032260 -0.000010848 14 1 -0.000002780 0.000002817 -0.000004491 15 1 -0.000009968 0.000003196 0.000003290 16 6 0.000011672 0.000031831 -0.000011410 17 1 -0.000009545 -0.000003280 0.000003942 18 1 -0.000003418 -0.000002520 -0.000004432 19 8 -0.000045326 -0.000012424 -0.000043191 20 8 -0.000045344 0.000011756 -0.000044103 21 6 0.000004783 0.000000202 0.000061578 22 1 -0.000015932 0.000000092 -0.000024705 23 1 -0.000010179 -0.000000097 0.000002631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081943 RMS 0.000026876 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066623 RMS 0.000011601 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= 64.71 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015049 RMS(Int)= 0.00000003 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 0.00015 0.00015 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 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R6 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R7 2.93627 -0.00007 0.00000 -0.00040 -0.00040 2.93587 R8 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R9 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R10 2.92778 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R11 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R12 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R13 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R14 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R15 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R16 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 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 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R21 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 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 -0.00007 -0.00007 1.89946 A5 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A6 1.88949 0.00000 0.00000 -0.00004 -0.00004 1.88946 A7 1.91607 0.00000 0.00000 0.00002 0.00002 1.91609 A8 1.85138 0.00000 0.00000 0.00009 0.00009 1.85147 A9 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A10 1.91146 0.00001 0.00000 0.00008 0.00008 1.91154 A11 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A12 1.98533 0.00000 0.00000 -0.00012 -0.00012 1.98521 A13 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A14 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A15 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A16 1.91147 0.00001 0.00000 0.00007 0.00007 1.91154 A17 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A18 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A19 1.90862 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A20 1.98531 0.00000 0.00000 -0.00010 -0.00010 1.98521 A21 1.87229 0.00001 0.00000 0.00002 0.00002 1.87232 A22 1.89952 -0.00001 0.00000 -0.00006 -0.00006 1.89946 A23 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A24 1.85139 0.00000 0.00000 0.00007 0.00007 1.85147 A25 1.96493 0.00000 0.00000 -0.00007 -0.00007 1.96487 A26 1.88948 0.00000 0.00000 -0.00003 -0.00003 1.88946 A27 1.93852 0.00000 0.00000 0.00006 0.00006 1.93859 A28 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A29 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A30 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A31 1.91180 0.00000 0.00000 0.00001 0.00001 1.91181 A32 1.90632 0.00000 0.00000 0.00001 0.00001 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 1.90631 0.00000 0.00000 0.00002 0.00002 1.90633 A39 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A40 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A41 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A42 1.86459 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 1.88556 -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 -0.00005 -0.00005 1.92901 A48 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A49 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A50 1.92123 -0.00002 0.00000 -0.00026 -0.00026 1.92097 D1 0.99704 -0.00001 0.00000 -0.00003 -0.00003 0.99702 D2 3.12545 -0.00001 0.00000 -0.00009 -0.00009 3.12536 D3 -1.00791 -0.00001 0.00000 -0.00008 -0.00008 -1.00798 D4 -2.14370 0.00000 0.00000 -0.00001 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14072 0.00000 0.00000 0.00002 0.00002 -3.14070 D9 3.14072 0.00000 0.00000 -0.00002 -0.00002 3.14070 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.94626 0.00000 0.00000 -0.00003 -0.00003 -0.94628 D12 -3.09430 0.00000 0.00000 -0.00003 -0.00003 -3.09433 D13 1.09630 0.00000 0.00000 0.00002 0.00002 1.09633 D14 -3.10406 0.00000 0.00000 0.00009 0.00009 -3.10397 D15 1.03108 0.00000 0.00000 0.00008 0.00008 1.03116 D16 -1.06150 0.00000 0.00000 0.00014 0.00013 -1.06137 D17 1.08329 0.00000 0.00000 -0.00005 -0.00005 1.08324 D18 -1.06475 0.00000 0.00000 -0.00006 -0.00006 -1.06481 D19 3.12585 0.00000 0.00000 -0.00001 -0.00001 3.12585 D20 3.07825 0.00000 0.00000 0.00003 0.00003 3.07828 D21 -1.16831 0.00000 0.00000 0.00009 0.00009 -1.16822 D22 0.95469 0.00001 0.00000 0.00009 0.00009 0.95478 D23 1.04195 0.00000 0.00000 0.00008 0.00008 1.04203 D24 3.07857 0.00000 0.00000 0.00013 0.00013 3.07871 D25 -1.08162 0.00001 0.00000 0.00014 0.00014 -1.08148 D26 -1.03920 0.00000 0.00000 -0.00004 -0.00004 -1.03924 D27 0.99743 0.00000 0.00000 0.00002 0.00002 0.99744 D28 3.12042 0.00000 0.00000 0.00002 0.00002 3.12044 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.12051 0.00000 0.00000 0.00000 0.00000 -2.12052 D31 2.13730 0.00000 0.00000 -0.00005 -0.00005 2.13724 D32 2.12050 0.00000 0.00000 0.00001 0.00001 2.12052 D33 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D34 -2.02539 0.00000 0.00000 -0.00004 -0.00004 -2.02542 D35 -2.13731 0.00000 0.00000 0.00007 0.00007 -2.13724 D36 2.02536 0.00000 0.00000 0.00006 0.00006 2.02542 D37 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D38 -1.86415 -0.00001 0.00000 -0.00047 -0.00047 -1.86462 D39 0.22451 0.00000 0.00000 -0.00041 -0.00041 0.22410 D40 2.30602 -0.00001 0.00000 -0.00040 -0.00040 2.30562 D41 0.94626 0.00000 0.00000 0.00002 0.00002 0.94628 D42 3.10406 0.00000 0.00000 -0.00009 -0.00009 3.10397 D43 -1.08329 0.00000 0.00000 0.00005 0.00005 -1.08324 D44 3.09430 0.00000 0.00000 0.00003 0.00003 3.09433 D45 -1.03108 0.00000 0.00000 -0.00008 -0.00008 -1.03116 D46 1.06476 0.00000 0.00000 0.00005 0.00005 1.06481 D47 -1.09630 0.00000 0.00000 -0.00003 -0.00003 -1.09633 D48 1.06150 0.00000 0.00000 -0.00014 -0.00014 1.06137 D49 -3.12584 0.00000 0.00000 0.00000 0.00000 -3.12585 D50 -0.22449 0.00000 0.00000 0.00039 0.00039 -0.22410 D51 1.86417 0.00001 0.00000 0.00045 0.00045 1.86462 D52 -2.30600 0.00001 0.00000 0.00038 0.00038 -2.30562 D53 -0.99705 0.00001 0.00000 0.00003 0.00003 -0.99702 D54 2.14369 0.00000 0.00000 0.00001 0.00001 2.14371 D55 -3.12545 0.00001 0.00000 0.00009 0.00009 -3.12536 D56 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D57 1.00791 0.00001 0.00000 0.00007 0.00007 1.00798 D58 -2.13453 0.00000 0.00000 0.00005 0.00005 -2.13448 D59 1.08158 -0.00001 0.00000 -0.00010 -0.00010 1.08148 D60 -3.07862 0.00000 0.00000 -0.00009 -0.00009 -3.07871 D61 -1.04199 0.00000 0.00000 -0.00003 -0.00003 -1.04202 D62 -0.95472 -0.00001 0.00000 -0.00005 -0.00005 -0.95477 D63 1.16826 0.00000 0.00000 -0.00004 -0.00004 1.16822 D64 -3.07830 0.00000 0.00000 0.00002 0.00002 -3.07828 D65 -3.12045 0.00000 0.00000 0.00001 0.00001 -3.12044 D66 -0.99747 0.00000 0.00000 0.00002 0.00002 -0.99744 D67 1.03916 0.00000 0.00000 0.00008 0.00008 1.03924 D68 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D69 -2.10436 0.00000 0.00000 -0.00005 -0.00005 -2.10441 D70 2.10978 0.00000 0.00000 -0.00007 -0.00007 2.10971 D71 -2.10971 0.00000 0.00000 0.00001 0.00001 -2.10971 D72 2.06908 0.00000 0.00000 -0.00002 -0.00002 2.06907 D73 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D74 2.10443 0.00000 0.00000 -0.00002 -0.00002 2.10441 D75 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D76 -2.06900 0.00000 0.00000 -0.00007 -0.00007 -2.06907 D77 0.37484 -0.00001 0.00000 -0.00067 -0.00067 0.37417 D78 2.43386 0.00001 0.00000 -0.00036 -0.00036 2.43351 D79 -1.73777 0.00000 0.00000 -0.00061 -0.00061 -1.73839 D80 -0.37485 0.00001 0.00000 0.00068 0.00068 -0.37417 D81 -2.43388 -0.00001 0.00000 0.00037 0.00037 -2.43351 D82 1.73776 0.00000 0.00000 0.00063 0.00063 1.73839 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001274 0.001800 YES RMS Displacement 0.000150 0.001200 YES Predicted change in Energy=-6.092327D-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(1,6) 1.3387 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5493 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0939 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5573 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5538 -DE/DX = -0.0001 ! ! R8 R(3,12) 1.0971 -DE/DX = 0.0 ! ! R9 R(3,20) 1.425 -DE/DX = 0.0001 ! ! R10 R(4,5) 1.5493 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0971 -DE/DX = 0.0 ! ! R12 R(4,19) 1.425 -DE/DX = 0.0001 ! ! R13 R(5,6) 1.511 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0939 -DE/DX = 0.0 ! ! R15 R(5,16) 1.5573 -DE/DX = 0.0 ! ! R16 R(6,10) 1.0866 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0974 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0941 -DE/DX = 0.0 ! ! R19 R(13,16) 1.556 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0941 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0974 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4135 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4135 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0968 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.4404 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5123 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.0472 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.8345 -DE/DX = 0.0 ! ! A5 A(1,2,8) 112.5826 -DE/DX = 0.0 ! ! A6 A(1,2,13) 108.26 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.7826 -DE/DX = 0.0 ! ! A8 A(3,2,13) 106.0763 -DE/DX = 0.0 ! ! A9 A(8,2,13) 111.069 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.5187 -DE/DX = 0.0 ! ! A11 A(2,3,12) 109.3554 -DE/DX = 0.0 ! ! A12 A(2,3,20) 113.7509 -DE/DX = 0.0 ! ! A13 A(4,3,12) 111.9965 -DE/DX = 0.0 ! ! A14 A(4,3,20) 104.9215 -DE/DX = 0.0 ! ! A15 A(12,3,20) 107.2743 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.5189 -DE/DX = 0.0 ! ! A17 A(3,4,11) 111.9964 -DE/DX = 0.0 ! ! A18 A(3,4,19) 104.9215 -DE/DX = 0.0 ! ! A19 A(5,4,11) 109.3558 -DE/DX = 0.0 ! ! A20 A(5,4,19) 113.7502 -DE/DX = 0.0 ! ! A21 A(11,4,19) 107.2745 -DE/DX = 0.0 ! ! A22 A(4,5,6) 108.8344 -DE/DX = 0.0 ! ! A23 A(4,5,9) 109.7826 -DE/DX = 0.0 ! ! A24 A(4,5,16) 106.0771 -DE/DX = 0.0 ! ! A25 A(6,5,9) 112.5825 -DE/DX = 0.0 ! ! A26 A(6,5,16) 108.2595 -DE/DX = 0.0 ! ! A27 A(9,5,16) 111.0691 -DE/DX = 0.0 ! ! A28 A(1,6,5) 114.4405 -DE/DX = 0.0 ! ! A29 A(1,6,10) 124.0472 -DE/DX = 0.0 ! ! A30 A(5,6,10) 121.5123 -DE/DX = 0.0 ! ! A31 A(2,13,14) 109.538 -DE/DX = 0.0 ! ! A32 A(2,13,15) 109.2243 -DE/DX = 0.0 ! ! A33 A(2,13,16) 109.3728 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.8327 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.8462 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.9801 -DE/DX = 0.0 ! ! A37 A(5,16,13) 109.3727 -DE/DX = 0.0 ! ! A38 A(5,16,17) 109.2235 -DE/DX = 0.0 ! ! A39 A(5,16,18) 109.5388 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.9799 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.8463 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.8329 -DE/DX = 0.0 ! ! A43 A(4,19,21) 108.7575 -DE/DX = 0.0 ! ! A44 A(3,20,21) 108.7576 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.0349 -DE/DX = 0.0 ! ! A46 A(19,21,22) 108.8077 -DE/DX = 0.0 ! ! A47 A(19,21,23) 110.5275 -DE/DX = 0.0 ! ! A48 A(20,21,22) 108.8075 -DE/DX = 0.0 ! ! A49 A(20,21,23) 110.5276 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0783 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 57.1264 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.0752 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) -57.7487 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -122.8247 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -0.8759 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) 122.3002 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0001 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -179.9497 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 179.9498 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -54.2164 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) -177.2901 -DE/DX = 0.0 ! ! D13 D(1,2,3,20) 62.8136 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -177.8496 -DE/DX = 0.0 ! ! D15 D(8,2,3,12) 59.0767 -DE/DX = 0.0 ! ! D16 D(8,2,3,20) -60.8196 -DE/DX = 0.0 ! ! D17 D(13,2,3,4) 62.0682 -DE/DX = 0.0 ! ! D18 D(13,2,3,12) -61.0054 -DE/DX = 0.0 ! ! D19 D(13,2,3,20) 179.0982 -DE/DX = 0.0 ! ! D20 D(1,2,13,14) 176.3709 -DE/DX = 0.0 ! ! D21 D(1,2,13,15) -66.9391 -DE/DX = 0.0 ! ! D22 D(1,2,13,16) 54.6996 -DE/DX = 0.0 ! ! D23 D(3,2,13,14) 59.6993 -DE/DX = 0.0 ! ! D24 D(3,2,13,15) 176.3893 -DE/DX = 0.0 ! ! D25 D(3,2,13,16) -61.972 -DE/DX = 0.0 ! ! D26 D(8,2,13,14) -59.5417 -DE/DX = 0.0 ! ! D27 D(8,2,13,15) 57.1483 -DE/DX = 0.0 ! ! D28 D(8,2,13,16) 178.787 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -0.0001 -DE/DX = 0.0 ! ! D30 D(2,3,4,11) -121.4965 -DE/DX = 0.0 ! ! D31 D(2,3,4,19) 122.458 -DE/DX = 0.0 ! ! D32 D(12,3,4,5) 121.4958 -DE/DX = 0.0 ! ! D33 D(12,3,4,11) -0.0006 -DE/DX = 0.0 ! ! D34 D(12,3,4,19) -116.0461 -DE/DX = 0.0 ! ! D35 D(20,3,4,5) -122.4589 -DE/DX = 0.0 ! ! D36 D(20,3,4,11) 116.0447 -DE/DX = 0.0 ! ! D37 D(20,3,4,19) -0.0008 -DE/DX = 0.0 ! ! D38 D(2,3,20,21) -106.8079 -DE/DX = 0.0 ! ! D39 D(4,3,20,21) 12.8637 -DE/DX = 0.0 ! ! D40 D(12,3,20,21) 132.1254 -DE/DX = 0.0 ! ! D41 D(3,4,5,6) 54.2165 -DE/DX = 0.0 ! ! D42 D(3,4,5,9) 177.8495 -DE/DX = 0.0 ! ! D43 D(3,4,5,16) -62.0678 -DE/DX = 0.0 ! ! D44 D(11,4,5,6) 177.2904 -DE/DX = 0.0 ! ! D45 D(11,4,5,9) -59.0767 -DE/DX = 0.0 ! ! D46 D(11,4,5,16) 61.0061 -DE/DX = 0.0 ! ! D47 D(19,4,5,6) -62.8133 -DE/DX = 0.0 ! ! D48 D(19,4,5,9) 60.8197 -DE/DX = 0.0 ! ! D49 D(19,4,5,16) -179.0976 -DE/DX = 0.0 ! ! D50 D(3,4,19,21) -12.8624 -DE/DX = 0.0 ! ! D51 D(5,4,19,21) 106.8091 -DE/DX = 0.0 ! ! D52 D(11,4,19,21) -132.1241 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) -57.1266 -DE/DX = 0.0 ! ! D54 D(4,5,6,10) 122.8246 -DE/DX = 0.0 ! ! D55 D(9,5,6,1) -179.0751 -DE/DX = 0.0 ! ! D56 D(9,5,6,10) 0.8761 -DE/DX = 0.0 ! ! D57 D(16,5,6,1) 57.7491 -DE/DX = 0.0 ! ! D58 D(16,5,6,10) -122.2996 -DE/DX = 0.0 ! ! D59 D(4,5,16,13) 61.9699 -DE/DX = 0.0 ! ! D60 D(4,5,16,17) -176.3921 -DE/DX = 0.0 ! ! D61 D(4,5,16,18) -59.7019 -DE/DX = 0.0 ! ! D62 D(6,5,16,13) -54.7017 -DE/DX = 0.0 ! ! D63 D(6,5,16,17) 66.9363 -DE/DX = 0.0 ! ! D64 D(6,5,16,18) -176.3735 -DE/DX = 0.0 ! ! D65 D(9,5,16,13) -178.7886 -DE/DX = 0.0 ! ! D66 D(9,5,16,17) -57.1507 -DE/DX = 0.0 ! ! D67 D(9,5,16,18) 59.5396 -DE/DX = 0.0 ! ! D68 D(2,13,16,5) 0.0014 -DE/DX = 0.0 ! ! D69 D(2,13,16,17) -120.5711 -DE/DX = 0.0 ! ! D70 D(2,13,16,18) 120.8816 -DE/DX = 0.0 ! ! D71 D(14,13,16,5) -120.8778 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 118.5497 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 0.0024 -DE/DX = 0.0 ! ! D74 D(15,13,16,5) 120.575 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) 0.0025 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) -118.5448 -DE/DX = 0.0 ! ! D77 D(4,19,21,20) 21.4768 -DE/DX = 0.0 ! ! D78 D(4,19,21,22) 139.4502 -DE/DX = 0.0 ! ! D79 D(4,19,21,23) -99.567 -DE/DX = 0.0 ! ! D80 D(3,20,21,19) -21.4773 -DE/DX = 0.0 ! ! D81 D(3,20,21,22) -139.4508 -DE/DX = 0.0 ! ! D82 D(3,20,21,23) 99.5664 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-266|Freq|RB3LYP|6-31G(d)|C9H12O2|OHC15|23-J an-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||Title Card Required||0,1|C,0.6280867967,-0.66968089,-1.4870 208579|C,0.7332634693,-1.2945500162,-0.1152846717|C,-0.4347454462,-0.7 767703385,0.7611004839|C,-0.4348341537,0.7770357827,0.7607533389|C,0.7 33113298,1.2945606534,-0.1158589183|C,0.6280074528,0.6690678576,-1.487 3181986|H,0.5585189273,-1.2782736474,-2.3845634773|H,0.714366544,-2.38 78067948,-0.1491035146|H,0.7140858628,2.3877999557,-0.1501660196|H,0.5 583679528,1.277253509,-2.385131267|H,-0.3393142599,1.1881681182,1.7733 63584|H,-0.3391675907,-1.1874410437,1.7738924127|C,2.039170666,-0.7777 571901,0.5574858339|H,2.1039299802,-1.1680537858,1.5811409138|H,2.9039 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File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 20:06:22 2018.