Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9624. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Nov-2016 ****************************************** %chk=H:\Trans_states_complab\exo_reactants_B3LYP_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.21332 0.66596 0.47866 H -2.87924 1.26671 1.10354 C -2.21282 -0.66755 0.4786 H -2.87829 -1.26885 1.10343 C -1.27511 -1.4545 -0.3894 C -0.49702 -0.6672 -1.3978 H 0.08102 -1.26568 -2.107 C -0.49752 0.66708 -1.39774 H 0.08007 1.26606 -2.10688 C -1.2762 1.4537 -0.38926 O -1.15677 -2.65242 -0.27384 O -1.15876 2.6517 -0.27359 C 1.92275 -1.1817 0.88293 C 2.6446 -0.73691 -0.17155 C 2.64415 0.73847 -0.17164 C 1.92202 1.18293 0.8828 H 1.71603 -2.19282 1.17858 H 3.15814 -1.31776 -0.91559 H 3.15733 1.31955 -0.91575 H 1.71467 2.19396 1.17833 C 1.40024 0.0005 1.67361 H 0.29998 0.00017 1.75621 H 1.79675 0.00069 2.70725 Add virtual bond connecting atoms H22 and C1 Dist= 5.47D+00. Add virtual bond connecting atoms H22 and C3 Dist= 5.47D+00. Add virtual bond connecting atoms H22 and C5 Dist= 5.73D+00. Add virtual bond connecting atoms H22 and C10 Dist= 5.73D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0931 estimate D2E/DX2 ! ! R2 R(1,3) 1.3335 estimate D2E/DX2 ! ! R3 R(1,10) 1.5007 estimate D2E/DX2 ! ! R4 R(1,22) 2.8969 estimate D2E/DX2 ! ! R5 R(3,4) 1.0931 estimate D2E/DX2 ! ! R6 R(3,5) 1.5007 estimate D2E/DX2 ! ! R7 R(3,22) 2.8969 estimate D2E/DX2 ! ! R8 R(5,6) 1.4974 estimate D2E/DX2 ! ! R9 R(5,11) 1.2093 estimate D2E/DX2 ! ! R10 R(5,22) 3.0332 estimate D2E/DX2 ! ! R11 R(6,7) 1.0933 estimate D2E/DX2 ! ! R12 R(6,8) 1.3343 estimate D2E/DX2 ! ! R13 R(8,9) 1.0933 estimate D2E/DX2 ! ! R14 R(8,10) 1.4974 estimate D2E/DX2 ! ! R15 R(10,12) 1.2093 estimate D2E/DX2 ! ! R16 R(10,22) 3.0332 estimate D2E/DX2 ! ! R17 R(13,14) 1.3531 estimate D2E/DX2 ! ! R18 R(13,17) 1.0736 estimate D2E/DX2 ! ! R19 R(13,21) 1.5152 estimate D2E/DX2 ! ! R20 R(14,15) 1.4754 estimate D2E/DX2 ! ! R21 R(14,18) 1.0746 estimate D2E/DX2 ! ! R22 R(15,16) 1.3531 estimate D2E/DX2 ! ! R23 R(15,19) 1.0746 estimate D2E/DX2 ! ! R24 R(16,20) 1.0736 estimate D2E/DX2 ! ! R25 R(16,21) 1.5152 estimate D2E/DX2 ! ! R26 R(21,22) 1.1034 estimate D2E/DX2 ! ! R27 R(21,23) 1.1071 estimate D2E/DX2 ! ! A1 A(2,1,3) 123.3564 estimate D2E/DX2 ! ! A2 A(2,1,10) 114.9969 estimate D2E/DX2 ! ! A3 A(2,1,22) 113.75 estimate D2E/DX2 ! ! A4 A(3,1,10) 121.6456 estimate D2E/DX2 ! ! A5 A(1,3,4) 123.3564 estimate D2E/DX2 ! ! A6 A(1,3,5) 121.6456 estimate D2E/DX2 ! ! A7 A(4,3,5) 114.997 estimate D2E/DX2 ! ! A8 A(4,3,22) 113.7515 estimate D2E/DX2 ! ! A9 A(3,5,6) 116.0081 estimate D2E/DX2 ! ! A10 A(3,5,11) 121.6919 estimate D2E/DX2 ! ! A11 A(6,5,11) 122.2996 estimate D2E/DX2 ! ! A12 A(6,5,22) 87.3854 estimate D2E/DX2 ! ! A13 A(11,5,22) 110.8954 estimate D2E/DX2 ! ! A14 A(5,6,7) 115.0727 estimate D2E/DX2 ! ! A15 A(5,6,8) 121.706 estimate D2E/DX2 ! ! A16 A(7,6,8) 123.2057 estimate D2E/DX2 ! ! A17 A(6,8,9) 123.2058 estimate D2E/DX2 ! ! A18 A(6,8,10) 121.706 estimate D2E/DX2 ! ! A19 A(9,8,10) 115.0726 estimate D2E/DX2 ! ! A20 A(1,10,8) 116.0081 estimate D2E/DX2 ! ! A21 A(1,10,12) 121.692 estimate D2E/DX2 ! ! A22 A(8,10,12) 122.2996 estimate D2E/DX2 ! ! A23 A(8,10,22) 87.3869 estimate D2E/DX2 ! ! A24 A(12,10,22) 110.8926 estimate D2E/DX2 ! ! A25 A(14,13,17) 128.8253 estimate D2E/DX2 ! ! A26 A(14,13,21) 109.5219 estimate D2E/DX2 ! ! A27 A(17,13,21) 121.6517 estimate D2E/DX2 ! ! A28 A(13,14,15) 109.1838 estimate D2E/DX2 ! ! A29 A(13,14,18) 128.088 estimate D2E/DX2 ! ! A30 A(15,14,18) 122.7278 estimate D2E/DX2 ! ! A31 A(14,15,16) 109.1838 estimate D2E/DX2 ! ! A32 A(14,15,19) 122.7277 estimate D2E/DX2 ! ! A33 A(16,15,19) 128.0881 estimate D2E/DX2 ! ! A34 A(15,16,20) 128.8254 estimate D2E/DX2 ! ! A35 A(15,16,21) 109.5219 estimate D2E/DX2 ! ! A36 A(20,16,21) 121.6516 estimate D2E/DX2 ! ! A37 A(13,21,16) 102.5784 estimate D2E/DX2 ! ! A38 A(13,21,22) 112.5015 estimate D2E/DX2 ! ! A39 A(13,21,23) 111.3364 estimate D2E/DX2 ! ! A40 A(16,21,22) 112.5014 estimate D2E/DX2 ! ! A41 A(16,21,23) 111.3363 estimate D2E/DX2 ! ! A42 A(22,21,23) 106.6933 estimate D2E/DX2 ! ! A43 A(1,22,5) 49.2892 estimate D2E/DX2 ! ! A44 A(1,22,21) 146.3109 estimate D2E/DX2 ! ! A45 A(3,22,10) 49.2897 estimate D2E/DX2 ! ! A46 A(3,22,21) 146.3063 estimate D2E/DX2 ! ! A47 A(5,22,10) 57.2916 estimate D2E/DX2 ! ! A48 A(5,22,21) 117.7106 estimate D2E/DX2 ! ! A49 A(10,22,21) 117.7159 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.0001 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -179.6096 estimate D2E/DX2 ! ! D3 D(10,1,3,4) 179.6095 estimate D2E/DX2 ! ! D4 D(10,1,3,5) -0.0001 estimate D2E/DX2 ! ! D5 D(2,1,10,8) -171.3337 estimate D2E/DX2 ! ! D6 D(2,1,10,12) 8.8636 estimate D2E/DX2 ! ! D7 D(3,1,10,8) 9.0261 estimate D2E/DX2 ! ! D8 D(3,1,10,12) -170.7766 estimate D2E/DX2 ! ! D9 D(2,1,22,5) 152.2973 estimate D2E/DX2 ! ! D10 D(2,1,22,21) -128.3517 estimate D2E/DX2 ! ! D11 D(1,3,5,6) -9.026 estimate D2E/DX2 ! ! D12 D(1,3,5,11) 170.7769 estimate D2E/DX2 ! ! D13 D(4,3,5,6) 171.3338 estimate D2E/DX2 ! ! D14 D(4,3,5,11) -8.8633 estimate D2E/DX2 ! ! D15 D(4,3,22,10) -152.2967 estimate D2E/DX2 ! ! D16 D(4,3,22,21) 128.3348 estimate D2E/DX2 ! ! D17 D(3,5,6,7) -172.3617 estimate D2E/DX2 ! ! D18 D(3,5,6,8) 9.0319 estimate D2E/DX2 ! ! D19 D(11,5,6,7) 7.8367 estimate D2E/DX2 ! ! D20 D(11,5,6,8) -170.7697 estimate D2E/DX2 ! ! D21 D(22,5,6,7) 121.0108 estimate D2E/DX2 ! ! D22 D(22,5,6,8) -57.5956 estimate D2E/DX2 ! ! D23 D(6,5,22,1) 90.245 estimate D2E/DX2 ! ! D24 D(6,5,22,10) 54.9321 estimate D2E/DX2 ! ! D25 D(6,5,22,21) -51.7481 estimate D2E/DX2 ! ! D26 D(11,5,22,1) -146.0356 estimate D2E/DX2 ! ! D27 D(11,5,22,10) 178.6515 estimate D2E/DX2 ! ! D28 D(11,5,22,21) 71.9712 estimate D2E/DX2 ! ! D29 D(5,6,8,9) 178.4915 estimate D2E/DX2 ! ! D30 D(5,6,8,10) 0.0001 estimate D2E/DX2 ! ! D31 D(7,6,8,9) 0.0002 estimate D2E/DX2 ! ! D32 D(7,6,8,10) -178.4912 estimate D2E/DX2 ! ! D33 D(6,8,10,1) -9.0321 estimate D2E/DX2 ! ! D34 D(6,8,10,12) 170.7694 estimate D2E/DX2 ! ! D35 D(6,8,10,22) 57.5977 estimate D2E/DX2 ! ! D36 D(9,8,10,1) 172.3615 estimate D2E/DX2 ! ! D37 D(9,8,10,12) -7.8371 estimate D2E/DX2 ! ! D38 D(9,8,10,22) -121.0088 estimate D2E/DX2 ! ! D39 D(8,10,22,3) -90.2441 estimate D2E/DX2 ! ! D40 D(8,10,22,5) -54.932 estimate D2E/DX2 ! ! D41 D(8,10,22,21) 51.7389 estimate D2E/DX2 ! ! D42 D(12,10,22,3) 146.0365 estimate D2E/DX2 ! ! D43 D(12,10,22,5) -178.6514 estimate D2E/DX2 ! ! D44 D(12,10,22,21) -71.9805 estimate D2E/DX2 ! ! D45 D(17,13,14,15) 179.7375 estimate D2E/DX2 ! ! D46 D(17,13,14,18) -0.48 estimate D2E/DX2 ! ! D47 D(21,13,14,15) -0.6386 estimate D2E/DX2 ! ! D48 D(21,13,14,18) 179.144 estimate D2E/DX2 ! ! D49 D(14,13,21,16) 0.9644 estimate D2E/DX2 ! ! D50 D(14,13,21,22) 122.0863 estimate D2E/DX2 ! ! D51 D(14,13,21,23) -118.204 estimate D2E/DX2 ! ! D52 D(17,13,21,16) -179.3798 estimate D2E/DX2 ! ! D53 D(17,13,21,22) -58.2579 estimate D2E/DX2 ! ! D54 D(17,13,21,23) 61.4518 estimate D2E/DX2 ! ! D55 D(13,14,15,16) 0.0 estimate D2E/DX2 ! ! D56 D(13,14,15,19) 179.7964 estimate D2E/DX2 ! ! D57 D(18,14,15,16) -179.7965 estimate D2E/DX2 ! ! D58 D(18,14,15,19) -0.0002 estimate D2E/DX2 ! ! D59 D(14,15,16,20) -179.7375 estimate D2E/DX2 ! ! D60 D(14,15,16,21) 0.6386 estimate D2E/DX2 ! ! D61 D(19,15,16,20) 0.4801 estimate D2E/DX2 ! ! D62 D(19,15,16,21) -179.1438 estimate D2E/DX2 ! ! D63 D(15,16,21,13) -0.9644 estimate D2E/DX2 ! ! D64 D(15,16,21,22) -122.0863 estimate D2E/DX2 ! ! D65 D(15,16,21,23) 118.204 estimate D2E/DX2 ! ! D66 D(20,16,21,13) 179.3798 estimate D2E/DX2 ! ! D67 D(20,16,21,22) 58.2579 estimate D2E/DX2 ! ! D68 D(20,16,21,23) -61.4518 estimate D2E/DX2 ! ! D69 D(13,21,22,1) -82.1416 estimate D2E/DX2 ! ! D70 D(13,21,22,3) -33.1142 estimate D2E/DX2 ! ! D71 D(13,21,22,5) -24.8463 estimate D2E/DX2 ! ! D72 D(13,21,22,10) -90.4196 estimate D2E/DX2 ! ! D73 D(16,21,22,1) 33.1194 estimate D2E/DX2 ! ! D74 D(16,21,22,3) 82.1467 estimate D2E/DX2 ! ! D75 D(16,21,22,5) 90.4147 estimate D2E/DX2 ! ! D76 D(16,21,22,10) 24.8414 estimate D2E/DX2 ! ! D77 D(23,21,22,1) 155.4889 estimate D2E/DX2 ! ! D78 D(23,21,22,3) -155.4838 estimate D2E/DX2 ! ! D79 D(23,21,22,5) -147.2158 estimate D2E/DX2 ! ! D80 D(23,21,22,10) 147.2108 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 -2.213319 0.665961 0.478664 2 1 0 -2.879241 1.266707 1.103543 3 6 0 -2.212819 -0.667545 0.478602 4 1 0 -2.878290 -1.268848 1.103426 5 6 0 -1.275108 -1.454502 -0.389395 6 6 0 -0.497015 -0.667198 -1.397799 7 1 0 0.081022 -1.265682 -2.106996 8 6 0 -0.497515 0.667075 -1.397737 9 1 0 0.080071 1.266059 -2.106880 10 6 0 -1.276197 1.453702 -0.389258 11 8 0 -1.156773 -2.652420 -0.273844 12 8 0 -1.158755 2.651696 -0.273592 13 6 0 1.922746 -1.181696 0.882934 14 6 0 2.644601 -0.736909 -0.171553 15 6 0 2.644145 0.738470 -0.171639 16 6 0 1.922015 1.182933 0.882797 17 1 0 1.716025 -2.192822 1.178580 18 1 0 3.158141 -1.317760 -0.915594 19 1 0 3.157328 1.319550 -0.915746 20 1 0 1.714669 2.193964 1.178327 21 6 0 1.400244 0.000503 1.673611 22 1 0 0.299980 0.000168 1.756213 23 1 0 1.796745 0.000686 2.707248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093079 0.000000 3 C 1.333506 2.139159 0.000000 4 H 2.139159 2.535555 1.093079 0.000000 5 C 2.475910 3.493864 1.500674 2.198448 0.000000 6 C 2.871259 3.958750 2.542610 3.505507 1.497383 7 H 3.959909 5.048139 3.507819 4.366274 2.196564 8 C 2.542610 3.505507 2.871259 3.958750 2.474367 9 H 3.507819 4.366273 3.959910 5.048140 3.491091 10 C 1.500674 2.198448 2.475910 3.493864 2.908204 11 O 3.562894 4.497071 2.370894 2.602838 1.209282 12 O 2.370894 2.602838 3.562893 4.497071 4.109478 13 C 4.548000 5.394666 4.186972 4.806887 3.452465 14 C 5.098060 6.012751 4.901229 5.693053 3.990804 15 C 4.901337 5.693234 5.098018 6.012687 4.496342 16 C 4.187072 4.807058 4.548021 5.394704 4.335451 17 H 4.909406 5.752429 4.272266 4.686908 3.456955 18 H 5.893360 6.870689 5.586929 6.365323 4.466462 19 H 5.587075 6.365570 5.893321 6.870629 5.255369 20 H 4.272401 4.687153 4.909482 5.752560 4.970696 21 C 3.863751 4.499138 3.863749 4.499135 3.678388 22 H 2.896909 3.483898 2.896945 3.483954 3.033249 23 H 4.635708 5.102894 4.635731 5.102932 4.598157 6 7 8 9 10 6 C 0.000000 7 H 1.093284 0.000000 8 C 1.334273 2.138528 0.000000 9 H 2.138529 2.531741 1.093285 0.000000 10 C 2.474368 3.491091 1.497384 2.196565 0.000000 11 O 2.374797 2.610675 3.566063 4.499365 4.109479 12 O 3.566062 4.499363 2.374797 2.610675 1.209281 13 C 3.364773 3.512646 3.804876 4.280881 4.335554 14 C 3.373172 3.255377 3.653436 3.786051 4.496535 15 C 3.653253 3.785741 3.373194 3.255454 3.990989 16 C 3.804709 4.280635 3.364680 3.512526 3.452535 17 H 3.723279 3.785212 4.440290 5.043258 4.970779 18 H 3.743784 3.300123 4.187583 4.191634 5.255605 19 H 4.187334 4.191200 3.743784 3.300178 4.466691 20 H 4.440070 5.042946 3.723070 3.784905 3.456963 21 C 3.671372 4.199591 3.671374 4.199595 3.678390 22 H 3.320899 4.071204 3.320868 4.071158 3.033173 23 H 4.749612 5.265391 4.749590 5.265355 4.598106 11 12 13 14 15 11 O 0.000000 12 O 5.304116 0.000000 13 C 3.603415 5.052534 0.000000 14 C 4.257944 5.094956 1.353090 0.000000 15 C 5.094660 4.258272 2.306421 1.475379 0.000000 16 C 5.052394 3.603560 2.364629 2.306421 1.353091 17 H 3.251728 5.817432 1.073553 2.191984 3.358120 18 H 4.561978 5.899520 2.186188 1.074574 2.246273 19 H 5.899157 4.562406 3.318987 2.246272 1.074572 20 H 5.817338 3.251792 3.394942 3.358119 2.191985 21 C 4.167603 4.167601 1.515181 2.344532 2.344532 22 H 3.644103 3.643984 2.189244 3.123590 3.123590 23 H 4.964791 4.964700 2.177619 3.090372 3.090373 16 17 18 19 20 16 C 0.000000 17 H 3.394943 0.000000 18 H 3.318988 2.689051 0.000000 19 H 2.186188 4.335933 2.637310 0.000000 20 H 1.073552 4.386786 4.335934 2.689053 0.000000 21 C 1.515181 2.270561 3.395880 3.395880 2.270560 22 H 2.189243 2.673583 4.128507 4.128507 2.673582 23 H 2.177618 2.674849 4.088604 4.088603 2.674847 21 22 23 21 C 0.000000 22 H 1.103360 0.000000 23 H 1.107077 1.773351 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.150255 -0.666552 -0.798954 2 1 0 -2.713224 -1.267500 -1.517806 3 6 0 -2.150099 0.666954 -0.798935 4 1 0 -2.712928 1.268055 -1.517770 5 6 0 -1.355532 1.454196 0.201533 6 6 0 -0.739696 0.667143 1.316633 7 1 0 -0.276415 1.265811 2.105453 8 6 0 -0.739851 -0.667130 1.316613 9 1 0 -0.276712 -1.265930 2.105418 10 6 0 -1.355870 -1.454008 0.201489 11 8 0 -1.221293 2.652139 0.105222 12 8 0 -1.221905 -2.651978 0.105140 13 6 0 1.998717 1.182150 -0.569516 14 6 0 2.551875 0.737601 0.582545 15 6 0 2.551776 -0.737778 0.582691 16 6 0 1.998557 -1.182479 -0.569283 17 1 0 1.839125 2.193208 -0.893257 18 1 0 2.946114 1.318621 1.395994 19 1 0 2.945938 -1.318689 1.396254 20 1 0 1.838829 -2.193578 -0.892825 21 6 0 1.602863 -0.000223 -1.430369 22 1 0 0.527968 -0.000175 -1.679379 23 1 0 2.151984 -0.000356 -2.391662 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0319622 0.7549896 0.5575608 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -4.063392891724 -1.259599951802 -1.509804731692 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -4.063392891724 -1.259599951802 -1.509804731692 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -4.063392891724 -1.259599951802 -1.509804731692 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -4.063392891724 -1.259599951802 -1.509804731692 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -5.127250425506 -2.395228161145 -2.868238114688 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -5.127250425506 -2.395228161145 -2.868238114688 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 -4.063098762090 1.260361347190 -1.509768178544 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 8 SP 3 bf 19 - 22 -4.063098762090 1.260361347190 -1.509768178544 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 9 SP 1 bf 23 - 26 -4.063098762090 1.260361347190 -1.509768178544 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 -4.063098762090 1.260361347190 -1.509768178544 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -5.126690364629 2.396276692633 -2.868170187064 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 -5.126690364629 2.396276692633 -2.868170187064 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 -2.561585110236 2.748032462291 0.380842342092 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 14 SP 3 bf 36 - 39 -2.561585110236 2.748032462291 0.380842342092 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 15 SP 1 bf 40 - 43 -2.561585110236 2.748032462291 0.380842342092 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 -2.561585110236 2.748032462291 0.380842342092 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 17 S 6 bf 50 - 50 -1.397822658643 1.260717135621 2.488075304683 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 18 SP 3 bf 51 - 54 -1.397822658643 1.260717135621 2.488075304683 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 19 SP 1 bf 55 - 58 -1.397822658643 1.260717135621 2.488075304683 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 20 D 1 bf 59 - 64 -1.397822658643 1.260717135621 2.488075304683 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -0.522347943811 2.392035991687 3.978729281077 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -0.522347943811 2.392035991687 3.978729281077 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 23 S 6 bf 67 - 67 -1.398116430566 -1.260693583265 2.488038879785 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C8 Shell 24 SP 3 bf 68 - 71 -1.398116430566 -1.260693583265 2.488038879785 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C8 Shell 25 SP 1 bf 72 - 75 -1.398116430566 -1.260693583265 2.488038879785 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 26 D 1 bf 76 - 81 -1.398116430566 -1.260693583265 2.488038879785 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -0.522910070905 -2.392261446773 3.978662583446 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 -0.522910070905 -2.392261446773 3.978662583446 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -2.562223374752 -2.747676989986 0.380759701175 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 -2.562223374752 -2.747676989986 0.380759701175 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 -2.562223374752 -2.747676989986 0.380759701175 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -2.562223374752 -2.747676989986 0.380759701175 0.8000000000D+00 0.1000000000D+01 Atom O11 Shell 33 S 6 bf 99 - 99 -2.307909171500 5.011815991524 0.198840028098 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O11 Shell 34 SP 3 bf 100 - 103 -2.307909171500 5.011815991524 0.198840028098 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O11 Shell 35 SP 1 bf 104 - 107 -2.307909171500 5.011815991524 0.198840028098 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O11 Shell 36 D 1 bf 108 - 113 -2.307909171500 5.011815991524 0.198840028098 0.8000000000D+00 0.1000000000D+01 Atom O12 Shell 37 S 6 bf 114 - 114 -2.309064869347 -5.011511268826 0.198686517911 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O12 Shell 38 SP 3 bf 115 - 118 -2.309064869347 -5.011511268826 0.198686517911 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O12 Shell 39 SP 1 bf 119 - 122 -2.309064869347 -5.011511268826 0.198686517911 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O12 Shell 40 D 1 bf 123 - 128 -2.309064869347 -5.011511268826 0.198686517911 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 3.777027319275 2.233939230451 -1.076229934385 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 42 SP 3 bf 130 - 133 3.777027319275 2.233939230451 -1.076229934385 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 43 SP 1 bf 134 - 137 3.777027319275 2.233939230451 -1.076229934385 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 3.777027319275 2.233939230451 -1.076229934385 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 4.822345372419 1.393864200719 1.100850390105 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 46 SP 3 bf 145 - 148 4.822345372419 1.393864200719 1.100850390105 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 47 SP 1 bf 149 - 152 4.822345372419 1.393864200719 1.100850390105 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 4.822345372419 1.393864200719 1.100850390105 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 4.822157045171 -1.394198169349 1.101126632544 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 50 SP 3 bf 160 - 163 4.822157045171 -1.394198169349 1.101126632544 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 51 SP 1 bf 164 - 167 4.822157045171 -1.394198169349 1.101126632544 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 4.822157045171 -1.394198169349 1.101126632544 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 53 S 6 bf 174 - 174 3.776725429370 -2.234562174476 -1.075788796945 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 54 SP 3 bf 175 - 178 3.776725429370 -2.234562174476 -1.075788796945 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 55 SP 1 bf 179 - 182 3.776725429370 -2.234562174476 -1.075788796945 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 56 D 1 bf 183 - 188 3.776725429370 -2.234562174476 -1.075788796945 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 57 S 3 bf 189 - 189 3.475442221945 4.144561959248 -1.688011191110 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 58 S 1 bf 190 - 190 3.475442221945 4.144561959248 -1.688011191110 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 59 S 3 bf 191 - 191 5.567348798298 2.491833433236 2.638046351699 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 60 S 1 bf 192 - 192 5.567348798298 2.491833433236 2.638046351699 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 61 S 3 bf 193 - 193 5.567016614117 -2.491960404091 2.638537528594 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 62 S 1 bf 194 - 194 5.567016614117 -2.491960404091 2.638537528594 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 63 S 3 bf 195 - 195 3.474882737955 -4.145262535091 -1.687194932850 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 64 S 1 bf 196 - 196 3.474882737955 -4.145262535091 -1.687194932850 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 65 S 6 bf 197 - 197 3.028971692867 -0.000421751290 -2.703005219361 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 66 SP 3 bf 198 - 201 3.028971692867 -0.000421751290 -2.703005219361 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 67 SP 1 bf 202 - 205 3.028971692867 -0.000421751290 -2.703005219361 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 68 D 1 bf 206 - 211 3.028971692867 -0.000421751290 -2.703005219361 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 69 S 3 bf 212 - 212 0.997715479848 -0.000331634955 -3.173565618011 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 70 S 1 bf 213 - 213 0.997715479848 -0.000331634955 -3.173565618011 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 71 S 3 bf 214 - 214 4.066659492933 -0.000672212953 -4.519586405907 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 72 S 1 bf 215 - 215 4.066659492933 -0.000672212953 -4.519586405907 0.1612777588D+00 0.1000000000D+01 There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 736.5510467232 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= 215 RedAO= T EigKep= 6.03D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 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. 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) = -575.549316059 A.U. after 14 cycles NFock= 14 Conv=0.45D-08 -V/T= 2.0093 ********************************************************************** 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) (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) (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 -- -19.15725 -19.15724 -10.29232 -10.29231 -10.22508 Alpha occ. eigenvalues -- -10.22419 -10.21872 -10.21785 -10.19519 -10.18741 Alpha occ. eigenvalues -- -10.18717 -10.18635 -10.18629 -1.06097 -1.05930 Alpha occ. eigenvalues -- -0.85403 -0.84962 -0.78484 -0.70406 -0.70401 Alpha occ. eigenvalues -- -0.69622 -0.63035 -0.59709 -0.55415 -0.53446 Alpha occ. eigenvalues -- -0.51415 -0.50632 -0.50014 -0.47888 -0.45607 Alpha occ. eigenvalues -- -0.44976 -0.43272 -0.42650 -0.41390 -0.40763 Alpha occ. eigenvalues -- -0.40172 -0.39429 -0.37714 -0.35906 -0.35491 Alpha occ. eigenvalues -- -0.31287 -0.30183 -0.28203 -0.27268 -0.26065 Alpha occ. eigenvalues -- -0.21941 Alpha virt. eigenvalues -- -0.11656 -0.02004 -0.01339 0.01797 0.07811 Alpha virt. eigenvalues -- 0.09572 0.10918 0.11943 0.13621 0.14416 Alpha virt. eigenvalues -- 0.14528 0.16741 0.16946 0.16949 0.17246 Alpha virt. eigenvalues -- 0.17601 0.18652 0.19613 0.23282 0.25396 Alpha virt. eigenvalues -- 0.28063 0.28285 0.33131 0.34256 0.35170 Alpha virt. eigenvalues -- 0.35793 0.43073 0.43652 0.44645 0.46403 Alpha virt. eigenvalues -- 0.48920 0.50389 0.51069 0.52905 0.53716 Alpha virt. eigenvalues -- 0.56300 0.57001 0.57144 0.59373 0.59410 Alpha virt. eigenvalues -- 0.60089 0.61254 0.63419 0.65031 0.65335 Alpha virt. eigenvalues -- 0.66181 0.66826 0.67915 0.70504 0.72767 Alpha virt. eigenvalues -- 0.74734 0.76181 0.77384 0.77743 0.79193 Alpha virt. eigenvalues -- 0.81480 0.81722 0.83372 0.83551 0.85494 Alpha virt. eigenvalues -- 0.85494 0.86326 0.86784 0.87207 0.88353 Alpha virt. eigenvalues -- 0.89297 0.93424 0.94083 0.95362 0.97495 Alpha virt. eigenvalues -- 0.99974 1.00300 1.01125 1.02153 1.04306 Alpha virt. eigenvalues -- 1.06705 1.07883 1.10493 1.10585 1.16202 Alpha virt. eigenvalues -- 1.16321 1.21023 1.23366 1.27378 1.29868 Alpha virt. eigenvalues -- 1.30430 1.37550 1.38587 1.38591 1.40194 Alpha virt. eigenvalues -- 1.42499 1.43482 1.44764 1.46349 1.47544 Alpha virt. eigenvalues -- 1.48050 1.53380 1.53974 1.54499 1.65914 Alpha virt. eigenvalues -- 1.66722 1.70843 1.75150 1.79846 1.81011 Alpha virt. eigenvalues -- 1.81748 1.82853 1.83856 1.86256 1.87714 Alpha virt. eigenvalues -- 1.90733 1.91873 1.92316 1.92643 1.96307 Alpha virt. eigenvalues -- 1.98604 2.00932 2.03147 2.04786 2.06265 Alpha virt. eigenvalues -- 2.06902 2.09423 2.09608 2.10746 2.14231 Alpha virt. eigenvalues -- 2.16049 2.22384 2.26249 2.27358 2.29274 Alpha virt. eigenvalues -- 2.29843 2.33046 2.37202 2.38243 2.48052 Alpha virt. eigenvalues -- 2.48887 2.49026 2.57354 2.57716 2.58856 Alpha virt. eigenvalues -- 2.61545 2.62459 2.62496 2.64513 2.69738 Alpha virt. eigenvalues -- 2.69944 2.77473 2.79490 2.82266 2.92024 Alpha virt. eigenvalues -- 2.95814 2.97100 3.00497 3.01669 3.16890 Alpha virt. eigenvalues -- 3.27102 3.95325 4.00359 4.07904 4.09270 Alpha virt. eigenvalues -- 4.17897 4.19850 4.25298 4.35261 4.35870 Alpha virt. eigenvalues -- 4.45261 4.50046 4.55886 4.79961 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15725 -19.15724 -10.29232 -10.29231 -10.22508 1 1 C 1S 0.00002 0.00002 0.00121 0.00119 0.70176 2 2S 0.00019 0.00011 -0.00049 -0.00023 0.03483 3 2PX 0.00000 0.00002 -0.00007 -0.00011 0.00019 4 2PY 0.00000 0.00011 0.00010 -0.00008 -0.00011 5 2PZ -0.00001 0.00001 -0.00011 -0.00016 0.00007 6 3S -0.00366 0.00067 0.01286 0.00217 -0.00740 7 3PX -0.00110 -0.00019 0.00348 0.00108 -0.00079 8 3PY -0.00193 -0.00011 0.00414 0.00033 0.00063 9 3PZ -0.00165 -0.00024 0.00487 0.00149 -0.00074 10 4XX 0.00002 0.00004 -0.00027 -0.00020 -0.00682 11 4YY -0.00009 0.00001 -0.00027 -0.00018 -0.00664 12 4ZZ -0.00002 0.00002 -0.00025 -0.00020 -0.00680 13 4XY 0.00002 -0.00001 0.00013 0.00010 0.00003 14 4XZ -0.00004 -0.00004 -0.00003 -0.00001 0.00003 15 4YZ 0.00001 -0.00001 0.00014 0.00011 0.00004 16 2 H 1S -0.00009 -0.00002 0.00017 0.00004 -0.00029 17 2S -0.00076 -0.00027 0.00161 0.00068 0.00122 18 3 C 1S -0.00001 0.00003 -0.00110 0.00129 0.70190 19 2S -0.00010 0.00020 0.00047 -0.00027 0.03483 20 2PX 0.00002 0.00002 0.00006 -0.00011 0.00019 21 2PY -0.00006 -0.00009 0.00011 0.00007 0.00011 22 2PZ 0.00002 0.00000 0.00010 -0.00017 0.00007 23 3S 0.00339 -0.00153 -0.01263 0.00328 -0.00740 24 3PX 0.00079 -0.00078 -0.00338 0.00138 -0.00079 25 3PY -0.00153 0.00118 0.00409 -0.00069 -0.00063 26 3PZ 0.00122 -0.00113 -0.00473 0.00191 -0.00074 27 4XX 0.00000 0.00005 0.00025 -0.00022 -0.00682 28 4YY 0.00008 -0.00005 0.00026 -0.00020 -0.00664 29 4ZZ 0.00002 0.00000 0.00023 -0.00022 -0.00680 30 4XY 0.00002 0.00000 0.00012 -0.00012 -0.00003 31 4XZ 0.00001 -0.00005 0.00003 -0.00001 0.00003 32 4YZ 0.00002 0.00000 0.00013 -0.00012 -0.00004 33 4 H 1S 0.00006 -0.00007 -0.00017 0.00005 -0.00029 34 2S 0.00047 -0.00066 -0.00155 0.00082 0.00122 35 5 C 1S 0.00006 -0.00004 -0.67122 0.73183 -0.00145 36 2S 0.00005 0.00023 -0.03384 0.03628 -0.00032 37 2PX 0.00000 0.00001 -0.00008 0.00008 0.00013 38 2PY 0.00000 -0.00004 -0.00042 0.00054 0.00006 39 2PZ -0.00001 0.00000 0.00007 -0.00008 0.00010 40 3S 0.00015 -0.00227 0.01242 -0.00813 0.00233 41 3PX 0.00043 -0.00059 -0.00081 0.00039 -0.00089 42 3PY 0.00427 -0.00541 -0.01050 0.00563 -0.00151 43 3PZ -0.00026 0.00036 0.00066 -0.00036 -0.00086 44 4XX 0.00010 -0.00008 0.00617 -0.00692 -0.00018 45 4YY 0.00056 -0.00091 0.00536 -0.00605 -0.00014 46 4ZZ 0.00006 -0.00007 0.00619 -0.00686 -0.00022 47 4XY 0.00006 -0.00011 -0.00010 0.00011 -0.00006 48 4XZ -0.00005 0.00002 0.00002 0.00008 -0.00012 49 4YZ -0.00004 0.00008 0.00007 -0.00008 -0.00004 50 6 C 1S -0.00001 0.00003 -0.00102 0.00118 -0.00044 51 2S -0.00011 0.00019 0.00047 -0.00031 -0.00013 52 2PX -0.00002 0.00000 -0.00007 0.00009 0.00006 53 2PY -0.00006 -0.00008 0.00010 0.00009 0.00000 54 2PZ -0.00001 -0.00002 -0.00008 0.00018 0.00006 55 3S 0.00357 -0.00153 -0.01265 0.00348 0.00002 56 3PX -0.00082 0.00075 0.00313 -0.00123 -0.00002 57 3PY -0.00164 0.00123 0.00400 -0.00065 0.00018 58 3PZ -0.00124 0.00115 0.00493 -0.00207 -0.00003 59 4XX 0.00000 0.00004 0.00020 -0.00023 -0.00003 60 4YY 0.00007 -0.00004 0.00024 -0.00020 0.00003 61 4ZZ 0.00000 0.00001 0.00026 -0.00024 0.00000 62 4XY -0.00001 0.00000 -0.00007 0.00006 0.00000 63 4XZ 0.00001 -0.00005 0.00001 0.00000 0.00004 64 4YZ -0.00002 0.00000 -0.00015 0.00015 -0.00003 65 7 H 1S 0.00006 -0.00007 -0.00016 0.00004 -0.00002 66 2S 0.00049 -0.00066 -0.00154 0.00081 0.00009 67 8 C 1S 0.00003 0.00002 0.00112 0.00109 -0.00044 68 2S 0.00020 0.00009 -0.00050 -0.00027 -0.00013 69 2PX 0.00001 -0.00001 0.00008 0.00009 0.00006 70 2PY -0.00001 0.00011 0.00010 -0.00009 0.00000 71 2PZ 0.00000 -0.00003 0.00009 0.00017 0.00006 72 3S -0.00381 0.00076 0.01291 0.00237 0.00002 73 3PX 0.00110 0.00015 -0.00323 -0.00095 -0.00002 74 3PY -0.00205 -0.00008 0.00404 0.00030 -0.00018 75 3PZ 0.00168 0.00024 -0.00509 -0.00164 -0.00003 76 4XX 0.00002 0.00004 -0.00022 -0.00022 -0.00003 77 4YY -0.00008 0.00001 -0.00026 -0.00018 0.00003 78 4ZZ 0.00001 0.00001 -0.00028 -0.00022 0.00000 79 4XY -0.00001 0.00000 -0.00008 -0.00006 0.00000 80 4XZ -0.00004 -0.00003 -0.00001 0.00000 0.00004 81 4YZ -0.00002 0.00001 -0.00016 -0.00013 0.00003 82 9 H 1S -0.00009 -0.00003 0.00017 0.00003 -0.00002 83 2S -0.00078 -0.00027 0.00161 0.00068 0.00009 84 10 C 1S -0.00007 0.00000 0.73195 0.67108 -0.00145 85 2S 0.00009 0.00021 0.03685 0.03322 -0.00032 86 2PX 0.00001 0.00001 0.00008 0.00007 0.00013 87 2PY 0.00002 0.00004 -0.00047 -0.00050 -0.00006 88 2PZ 0.00001 0.00000 -0.00008 -0.00007 0.00010 89 3S -0.00141 -0.00178 -0.01307 -0.00702 0.00233 90 3PX -0.00069 -0.00024 0.00084 0.00032 -0.00089 91 3PY 0.00659 0.00202 -0.01094 -0.00471 0.00151 92 3PZ 0.00042 0.00014 -0.00069 -0.00031 -0.00086 93 4XX -0.00012 -0.00001 -0.00674 -0.00636 -0.00018 94 4YY -0.00097 -0.00043 -0.00586 -0.00557 -0.00014 95 4ZZ -0.00009 -0.00002 -0.00676 -0.00630 -0.00022 96 4XY 0.00011 0.00006 -0.00010 -0.00010 0.00006 97 4XZ 0.00006 -0.00001 -0.00002 0.00008 -0.00012 98 4YZ -0.00008 -0.00004 0.00008 0.00007 0.00004 99 11 O 1S -0.46135 0.87891 -0.00007 -0.00003 -0.00004 100 2S -0.01161 0.02238 -0.00105 0.00066 -0.00023 101 2PX 0.00006 -0.00012 0.00001 -0.00001 -0.00001 102 2PY 0.00055 -0.00104 -0.00004 0.00003 0.00001 103 2PZ -0.00004 0.00008 0.00000 0.00000 0.00000 104 3S -0.00887 0.01493 0.00762 -0.00471 0.00113 105 3PX 0.00016 -0.00024 -0.00037 0.00030 0.00005 106 3PY 0.00131 -0.00207 -0.00243 0.00199 -0.00031 107 3PZ -0.00013 0.00019 0.00025 -0.00020 0.00008 108 4XX 0.00401 -0.00745 -0.00072 0.00048 -0.00015 109 4YY 0.00367 -0.00688 -0.00019 -0.00004 -0.00005 110 4ZZ 0.00402 -0.00746 -0.00070 0.00045 -0.00012 111 4XY -0.00004 0.00007 0.00009 -0.00009 0.00001 112 4XZ 0.00001 -0.00001 0.00002 -0.00004 0.00004 113 4YZ 0.00003 -0.00006 -0.00006 0.00006 0.00001 114 12 O 1S 0.87888 0.46140 0.00007 -0.00004 -0.00004 115 2S 0.02227 0.01183 0.00110 0.00056 -0.00023 116 2PX -0.00012 -0.00006 -0.00001 0.00000 -0.00001 117 2PY 0.00105 0.00054 -0.00004 -0.00003 -0.00001 118 2PZ 0.00008 0.00004 0.00001 0.00000 0.00000 119 3S 0.01578 0.00725 -0.00800 -0.00404 0.00113 120 3PX -0.00027 -0.00010 0.00040 0.00026 0.00005 121 3PY 0.00225 0.00096 -0.00260 -0.00177 0.00031 122 3PZ 0.00021 0.00008 -0.00026 -0.00017 0.00008 123 4XX -0.00753 -0.00386 0.00076 0.00042 -0.00015 124 4YY -0.00693 -0.00358 0.00018 -0.00006 -0.00005 125 4ZZ -0.00754 -0.00386 0.00074 0.00039 -0.00012 126 4XY -0.00008 -0.00004 0.00010 0.00008 -0.00001 127 4XZ -0.00002 0.00000 -0.00003 -0.00004 0.00004 128 4YZ 0.00006 0.00003 -0.00006 -0.00005 -0.00001 129 13 C 1S 0.00001 -0.00002 0.00004 -0.00002 0.00004 130 2S 0.00002 -0.00006 0.00008 -0.00001 0.00007 131 2PX -0.00002 0.00003 -0.00008 0.00007 -0.00001 132 2PY 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 133 2PZ 0.00000 -0.00001 -0.00002 0.00002 0.00000 134 3S -0.00011 0.00041 -0.00089 -0.00001 -0.00054 135 3PX 0.00008 -0.00015 0.00013 -0.00016 -0.00017 136 3PY -0.00007 0.00002 0.00034 0.00030 0.00041 137 3PZ 0.00001 -0.00005 -0.00014 -0.00009 -0.00015 138 4XX 0.00002 -0.00004 0.00007 -0.00004 0.00004 139 4YY 0.00002 -0.00003 0.00003 -0.00003 0.00001 140 4ZZ 0.00002 -0.00004 0.00006 -0.00003 0.00003 141 4XY 0.00000 0.00000 -0.00001 0.00000 0.00002 142 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 144 14 C 1S 0.00000 0.00000 -0.00002 0.00002 -0.00001 145 2S 0.00000 0.00000 -0.00007 0.00003 -0.00003 146 2PX 0.00000 0.00001 0.00002 -0.00004 0.00001 147 2PY 0.00000 0.00000 0.00000 -0.00001 0.00002 148 2PZ 0.00000 0.00000 0.00001 -0.00002 -0.00001 149 3S -0.00005 -0.00003 0.00086 0.00002 0.00034 150 3PX 0.00000 0.00002 -0.00035 0.00010 -0.00010 151 3PY 0.00005 -0.00002 -0.00035 0.00003 -0.00003 152 3PZ 0.00006 -0.00002 -0.00045 0.00002 -0.00018 153 4XX 0.00000 -0.00001 -0.00002 0.00002 -0.00001 154 4YY 0.00000 0.00000 0.00000 0.00002 -0.00001 155 4ZZ -0.00001 0.00001 -0.00003 0.00004 0.00000 156 4XY 0.00000 0.00000 0.00001 0.00001 0.00001 157 4XZ 0.00000 0.00000 0.00002 -0.00001 0.00001 158 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00002 0.00001 -0.00001 160 2S 0.00000 0.00000 0.00007 0.00003 -0.00003 161 2PX 0.00001 0.00001 -0.00003 -0.00004 0.00001 162 2PY 0.00000 0.00000 0.00000 0.00001 -0.00002 163 2PZ 0.00000 0.00000 -0.00001 -0.00002 -0.00001 164 3S 0.00002 -0.00005 -0.00086 0.00010 0.00034 165 3PX 0.00001 0.00001 0.00036 0.00007 -0.00010 166 3PY 0.00005 -0.00001 -0.00035 0.00000 0.00003 167 3PZ -0.00006 0.00002 0.00045 -0.00002 -0.00018 168 4XX -0.00001 0.00000 0.00002 0.00002 -0.00001 169 4YY 0.00000 0.00000 0.00001 0.00002 -0.00001 170 4ZZ 0.00001 0.00000 0.00003 0.00003 0.00000 171 4XY 0.00000 0.00000 0.00001 -0.00001 -0.00001 172 4XZ 0.00000 0.00000 -0.00002 -0.00001 0.00001 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 C 1S -0.00002 -0.00001 -0.00004 -0.00002 0.00004 175 2S -0.00005 -0.00003 -0.00008 0.00000 0.00007 176 2PX 0.00003 0.00001 0.00008 0.00006 -0.00001 177 2PY 0.00001 0.00001 -0.00002 0.00002 0.00003 178 2PZ -0.00001 0.00000 0.00002 0.00002 0.00000 179 3S 0.00033 0.00028 0.00089 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0.38250 181 3PY 0.20473 182 3PZ 0.24089 183 4XX -0.01946 184 4YY 0.01397 185 4ZZ -0.00482 186 4XY 0.00387 187 4XZ 0.00495 188 4YZ 0.01104 189 17 H 1S 0.53168 190 2S 0.32285 191 18 H 1S 0.53463 192 2S 0.33524 193 19 H 1S 0.53463 194 2S 0.33524 195 20 H 1S 0.53168 196 2S 0.32285 197 21 C 1S 1.99212 198 2S 0.68328 199 2PX 0.71133 200 2PY 0.68731 201 2PZ 0.71882 202 3S 0.60716 203 3PX 0.34133 204 3PY 0.26879 205 3PZ 0.31955 206 4XX 0.00730 207 4YY -0.00655 208 4ZZ 0.00359 209 4XY 0.00643 210 4XZ 0.00732 211 4YZ 0.00938 212 22 H 1S 0.51813 213 2S 0.31709 214 23 H 1S 0.51529 215 2S 0.31185 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.250239 0.342656 0.421081 -0.031649 -0.008880 -0.001420 2 H 0.342656 0.550791 -0.031649 -0.006519 0.003018 -0.000695 3 C 0.421081 -0.031649 5.250238 0.342656 0.358259 -0.109084 4 H -0.031649 -0.006519 0.342656 0.550791 -0.031711 0.006217 5 C -0.008880 0.003018 0.358259 -0.031711 4.415246 0.366559 6 C -0.001420 -0.000695 -0.109084 0.006217 0.366559 5.223751 7 H -0.000692 0.000015 0.006266 -0.000135 -0.032299 0.343715 8 C -0.109085 0.006217 -0.001420 -0.000695 -0.005012 0.421552 9 H 0.006266 -0.000135 -0.000692 0.000015 0.003161 -0.031918 10 C 0.358259 -0.031711 -0.008881 0.003018 -0.025518 -0.005013 11 O 0.006042 -0.000065 -0.066574 0.001847 0.516558 -0.066225 12 O -0.066574 0.001847 0.006042 -0.000065 -0.000133 0.006125 13 C -0.000458 -0.000003 0.000544 0.000024 0.002218 0.005348 14 C -0.000028 0.000000 0.000089 0.000001 -0.000337 0.003442 15 C 0.000089 0.000001 -0.000028 0.000000 0.000007 -0.003186 16 C 0.000544 0.000024 -0.000458 -0.000003 0.000233 -0.004856 17 H -0.000017 0.000000 0.000015 0.000002 0.000302 -0.000297 18 H 0.000000 0.000000 0.000001 0.000000 0.000022 -0.000162 19 H 0.000001 0.000000 0.000000 0.000000 0.000001 -0.000006 20 H 0.000015 0.000002 -0.000017 0.000000 0.000003 -0.000047 21 C -0.002170 -0.000004 -0.002170 -0.000004 -0.000464 0.001403 22 H 0.005161 0.000069 0.005161 0.000069 0.000815 -0.000518 23 H 0.000042 0.000000 0.000042 0.000000 -0.000013 0.000051 7 8 9 10 11 12 1 C -0.000692 -0.109085 0.006266 0.358259 0.006042 -0.066574 2 H 0.000015 0.006217 -0.000135 -0.031711 -0.000065 0.001847 3 C 0.006266 -0.001420 -0.000692 -0.008881 -0.066574 0.006042 4 H -0.000135 -0.000695 0.000015 0.003018 0.001847 -0.000065 5 C -0.032299 -0.005012 0.003161 -0.025518 0.516558 -0.000133 6 C 0.343715 0.421552 -0.031918 -0.005013 -0.066225 0.006125 7 H 0.553039 -0.031918 -0.006663 0.003161 0.001193 -0.000061 8 C -0.031918 5.223753 0.343715 0.366559 0.006125 -0.066226 9 H -0.006663 0.343715 0.553039 -0.032299 -0.000061 0.001193 10 C 0.003161 0.366559 -0.032299 4.415248 -0.000133 0.516564 11 O 0.001193 0.006125 -0.000061 -0.000133 8.059164 0.000000 12 O -0.000061 -0.066226 0.001193 0.516564 0.000000 8.059156 13 C 0.000776 -0.004855 -0.000100 0.000233 -0.001122 0.000026 14 C 0.001639 -0.003185 -0.000241 0.000007 -0.000282 0.000009 15 C -0.000241 0.003441 0.001639 -0.000337 0.000009 -0.000282 16 C -0.000100 0.005348 0.000776 0.002217 0.000026 -0.001122 17 H 0.000033 -0.000047 -0.000001 0.000003 0.001139 0.000000 18 H 0.000295 -0.000006 -0.000009 0.000001 -0.000002 0.000000 19 H -0.000009 -0.000162 0.000295 0.000022 0.000000 -0.000002 20 H -0.000001 -0.000297 0.000033 0.000302 0.000000 0.001140 21 C 0.000025 0.001403 0.000025 -0.000464 -0.000203 -0.000203 22 H -0.000010 -0.000517 -0.000010 0.000815 -0.000182 -0.000182 23 H 0.000001 0.000051 0.000001 -0.000013 -0.000002 -0.000002 13 14 15 16 17 18 1 C -0.000458 -0.000028 0.000089 0.000544 -0.000017 0.000000 2 H -0.000003 0.000000 0.000001 0.000024 0.000000 0.000000 3 C 0.000544 0.000089 -0.000028 -0.000458 0.000015 0.000001 4 H 0.000024 0.000001 0.000000 -0.000003 0.000002 0.000000 5 C 0.002218 -0.000337 0.000007 0.000233 0.000302 0.000022 6 C 0.005348 0.003442 -0.003186 -0.004856 -0.000297 -0.000162 7 H 0.000776 0.001639 -0.000241 -0.000100 0.000033 0.000295 8 C -0.004855 -0.003185 0.003441 0.005348 -0.000047 -0.000006 9 H -0.000100 -0.000241 0.001639 0.000776 -0.000001 -0.000009 10 C 0.000233 0.000007 -0.000337 0.002217 0.000003 0.000001 11 O -0.001122 -0.000282 0.000009 0.000026 0.001139 -0.000002 12 O 0.000026 0.000009 -0.000282 -0.001122 0.000000 0.000000 13 C 4.956898 0.653002 -0.034736 -0.094921 0.366689 -0.051835 14 C 0.653002 4.856276 0.427322 -0.034736 -0.038403 0.363704 15 C -0.034736 0.427322 4.856277 0.653003 0.005792 -0.048736 16 C -0.094921 -0.034736 0.653003 4.956903 0.004731 0.005327 17 H 0.366689 -0.038403 0.005792 0.004731 0.568468 -0.003837 18 H -0.051835 0.363704 -0.048736 0.005327 -0.003837 0.599377 19 H 0.005327 -0.048736 0.363704 -0.051836 -0.000153 -0.002004 20 H 0.004731 0.005792 -0.038404 0.366689 -0.000096 -0.000153 21 C 0.377936 -0.069587 -0.069587 0.377936 -0.050372 0.008232 22 H -0.027967 0.001012 0.001012 -0.027967 0.000120 -0.000164 23 H -0.024211 0.000214 0.000214 -0.024211 0.000457 -0.000178 19 20 21 22 23 1 C 0.000001 0.000015 -0.002170 0.005161 0.000042 2 H 0.000000 0.000002 -0.000004 0.000069 0.000000 3 C 0.000000 -0.000017 -0.002170 0.005161 0.000042 4 H 0.000000 0.000000 -0.000004 0.000069 0.000000 5 C 0.000001 0.000003 -0.000464 0.000815 -0.000013 6 C -0.000006 -0.000047 0.001403 -0.000518 0.000051 7 H -0.000009 -0.000001 0.000025 -0.000010 0.000001 8 C -0.000162 -0.000297 0.001403 -0.000517 0.000051 9 H 0.000295 0.000033 0.000025 -0.000010 0.000001 10 C 0.000022 0.000302 -0.000464 0.000815 -0.000013 11 O 0.000000 0.000000 -0.000203 -0.000182 -0.000002 12 O -0.000002 0.001140 -0.000203 -0.000182 -0.000002 13 C 0.005327 0.004731 0.377936 -0.027967 -0.024211 14 C -0.048736 0.005792 -0.069587 0.001012 0.000214 15 C 0.363704 -0.038404 -0.069587 0.001012 0.000214 16 C -0.051836 0.366689 0.377936 -0.027967 -0.024211 17 H -0.000153 -0.000096 -0.050372 0.000120 0.000457 18 H -0.002004 -0.000153 0.008232 -0.000164 -0.000178 19 H 0.599379 -0.003837 0.008232 -0.000164 -0.000178 20 H -0.003837 0.568468 -0.050372 0.000120 0.000457 21 C 0.008232 -0.050372 5.135413 0.344202 0.347945 22 H -0.000164 0.000120 0.344202 0.565083 -0.030732 23 H -0.000178 0.000457 0.347945 -0.030732 0.557206 Mulliken charges: 1 1 C -0.169421 2 H 0.166143 3 C -0.169418 4 H 0.166143 5 C 0.437966 6 C -0.154736 7 H 0.161972 8 C -0.154739 9 H 0.161972 10 C 0.437962 11 O -0.457252 12 O -0.457249 13 C -0.133543 14 C -0.116972 15 C -0.116970 16 C -0.133545 17 H 0.145474 18 H 0.130129 19 H 0.130127 20 H 0.145473 21 C -0.357153 22 H 0.164775 23 H 0.172861 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003278 3 C -0.003275 5 C 0.437966 6 C 0.007236 8 C 0.007233 10 C 0.437962 11 O -0.457252 12 O -0.457249 13 C 0.011931 14 C 0.013157 15 C 0.013157 16 C 0.011928 21 C -0.019517 Electronic spatial extent (au): = 2174.6206 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0643 Y= 0.0000 Z= -0.0709 Tot= 0.0957 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.7470 YY= -88.4398 ZZ= -67.0085 XY= -0.0018 XZ= 3.5439 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9848 YY= -12.7080 ZZ= 8.7232 XY= -0.0018 XZ= 3.5439 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.7092 YYY= -0.0037 ZZZ= 2.8444 XYY= 19.1281 XXY= 0.0074 XXZ= -1.9545 XZZ= -0.2501 YZZ= 0.0000 YYZ= -1.2156 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1526.9878 YYYY= -1058.6808 ZZZZ= -416.8313 XXXY= 0.0066 XXXZ= 50.8608 YYYX= -0.0119 YYYZ= -0.0048 ZZZX= 8.7779 ZZZY= -0.0006 XXYY= -407.5627 XXZZ= -293.0834 YYZZ= -209.4822 XXYZ= -0.0015 YYXZ= 5.8015 ZZXY= 0.0008 N-N= 7.365510467232D+02 E-N=-2.811874623279D+03 KE= 5.702403195509D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.157246 29.024725 2 O -19.157244 29.026041 3 O -10.292322 15.887175 4 O -10.292312 15.884716 5 O -10.225075 15.872589 6 O -10.224193 15.887067 7 O -10.218724 15.872482 8 O -10.217851 15.887739 9 O -10.195195 15.884375 10 O -10.187414 15.873375 11 O -10.187170 15.878186 12 O -10.186351 15.885339 13 O -10.186295 15.887463 14 O -1.060965 2.646202 15 O -1.059296 2.684099 16 O -0.854034 1.498898 17 O -0.849617 1.547153 18 O -0.784839 1.644005 19 O -0.704057 1.460418 20 O -0.704006 1.622462 21 O -0.696222 1.839558 22 O -0.630351 1.404497 23 O -0.597094 1.552940 24 O -0.554154 1.358087 25 O -0.534458 1.324535 26 O -0.514153 0.989291 27 O -0.506318 1.474719 28 O -0.500145 1.732398 29 O -0.478879 1.768637 30 O -0.456072 1.200640 31 O -0.449760 1.059173 32 O -0.432725 2.021361 33 O -0.426501 1.418386 34 O -0.413900 1.840048 35 O -0.407625 1.616479 36 O -0.401722 1.414934 37 O -0.394286 1.568860 38 O -0.377136 1.385524 39 O -0.359058 1.334804 40 O -0.354910 1.320761 41 O -0.312873 1.017473 42 O -0.301825 1.615634 43 O -0.282027 1.235810 44 O -0.272681 2.360952 45 O -0.260650 2.228506 46 O -0.219415 1.181642 47 V -0.116564 1.805638 48 V -0.020038 1.277517 49 V -0.013395 1.359765 50 V 0.017972 1.936101 51 V 0.078107 1.406435 52 V 0.095717 1.028584 53 V 0.109176 0.965459 54 V 0.119433 1.014079 55 V 0.136213 1.812665 56 V 0.144161 1.029682 57 V 0.145279 1.238559 58 V 0.167412 1.186483 59 V 0.169462 1.108236 60 V 0.169489 1.043708 61 V 0.172456 1.192643 62 V 0.176014 2.061377 63 V 0.186519 1.269945 64 V 0.196131 1.518621 65 V 0.232821 1.374395 66 V 0.253963 1.582528 67 V 0.280627 1.938366 68 V 0.282851 1.649527 69 V 0.331311 1.367234 70 V 0.342564 1.864605 71 V 0.351700 1.964737 72 V 0.357932 2.288057 73 V 0.430732 1.775991 74 V 0.436521 1.865003 75 V 0.446449 2.340086 76 V 0.464026 2.125943 77 V 0.489203 1.790252 78 V 0.503892 2.087896 79 V 0.510693 1.880308 80 V 0.529052 2.107497 81 V 0.537155 1.914096 82 V 0.563003 1.881132 83 V 0.570007 2.305934 84 V 0.571445 1.934839 85 V 0.593729 2.201125 86 V 0.594098 2.201604 87 V 0.600889 2.037727 88 V 0.612536 2.121128 89 V 0.634191 2.386862 90 V 0.650312 2.073858 91 V 0.653354 2.910957 92 V 0.661809 3.151367 93 V 0.668261 2.307781 94 V 0.679152 2.516541 95 V 0.705042 2.556613 96 V 0.727672 2.376077 97 V 0.747340 2.153895 98 V 0.761808 2.416977 99 V 0.773838 2.489709 100 V 0.777425 2.418003 101 V 0.791930 2.415349 102 V 0.814801 2.431005 103 V 0.817221 2.619515 104 V 0.833724 2.709241 105 V 0.835510 2.757001 106 V 0.854936 2.619026 107 V 0.854942 2.374712 108 V 0.863256 2.784483 109 V 0.867840 2.672419 110 V 0.872073 2.486965 111 V 0.883525 2.497815 112 V 0.892971 2.752647 113 V 0.934236 2.515761 114 V 0.940827 2.615047 115 V 0.953620 2.417569 116 V 0.974954 2.677580 117 V 0.999738 2.839809 118 V 1.002996 2.840521 119 V 1.011253 2.985589 120 V 1.021530 2.317333 121 V 1.043064 2.830784 122 V 1.067053 2.494112 123 V 1.078830 2.669399 124 V 1.104932 2.937932 125 V 1.105853 2.381749 126 V 1.162018 2.327062 127 V 1.163214 2.289669 128 V 1.210226 2.472685 129 V 1.233657 2.576505 130 V 1.273779 2.448108 131 V 1.298685 2.452114 132 V 1.304296 2.470597 133 V 1.375504 2.559785 134 V 1.385870 2.548300 135 V 1.385908 2.512391 136 V 1.401941 2.558109 137 V 1.424992 2.672632 138 V 1.434823 2.442089 139 V 1.447643 2.697235 140 V 1.463489 2.618751 141 V 1.475445 2.698696 142 V 1.480498 2.647280 143 V 1.533796 2.720088 144 V 1.539745 2.732093 145 V 1.544993 2.722870 146 V 1.659136 3.234249 147 V 1.667215 2.934257 148 V 1.708432 2.980917 149 V 1.751504 2.818439 150 V 1.798463 2.964677 151 V 1.810111 2.872508 152 V 1.817484 3.240776 153 V 1.828526 3.446466 154 V 1.838560 3.250409 155 V 1.862564 3.360954 156 V 1.877137 3.190960 157 V 1.907329 3.023947 158 V 1.918733 3.352293 159 V 1.923162 3.198204 160 V 1.926427 3.211181 161 V 1.963072 3.217155 162 V 1.986044 3.458886 163 V 2.009324 3.727544 164 V 2.031468 3.419783 165 V 2.047856 3.623236 166 V 2.062648 3.660908 167 V 2.069020 3.554777 168 V 2.094228 3.655111 169 V 2.096083 3.357735 170 V 2.107459 3.512473 171 V 2.142310 3.382313 172 V 2.160486 3.658980 173 V 2.223835 3.482369 174 V 2.262489 3.654670 175 V 2.273578 3.573234 176 V 2.292741 3.690900 177 V 2.298431 3.540835 178 V 2.330458 3.785391 179 V 2.372023 3.766363 180 V 2.382434 3.737908 181 V 2.480523 4.107611 182 V 2.488869 3.735680 183 V 2.490259 4.085149 184 V 2.573539 3.905755 185 V 2.577155 4.193108 186 V 2.588558 3.858113 187 V 2.615454 3.913922 188 V 2.624593 4.202404 189 V 2.624961 4.638735 190 V 2.645133 4.283162 191 V 2.697376 4.536470 192 V 2.699437 4.669034 193 V 2.774735 4.567817 194 V 2.794899 4.249727 195 V 2.822663 4.535560 196 V 2.920243 4.729744 197 V 2.958143 4.472714 198 V 2.970997 5.174842 199 V 3.004966 4.638990 200 V 3.016689 5.034810 201 V 3.168897 4.906479 202 V 3.271016 5.215445 203 V 3.953248 10.063447 204 V 4.003588 10.187972 205 V 4.079044 10.258078 206 V 4.092705 10.347984 207 V 4.178974 10.297776 208 V 4.198501 10.136041 209 V 4.252982 10.351413 210 V 4.352610 10.815945 211 V 4.358696 10.335653 212 V 4.452608 10.543052 213 V 4.500457 10.349905 214 V 4.558855 10.778046 215 V 4.799611 11.425059 Total kinetic energy from orbitals= 5.702403195509D+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 -0.001275043 0.015390479 -0.000085808 2 1 0.002671198 -0.003081729 -0.000829897 3 6 -0.001263400 -0.015391174 -0.000087224 4 1 0.002668930 0.003083827 -0.000829772 5 6 -0.001415856 0.028714053 -0.003509062 6 6 -0.000539422 -0.016480397 -0.000739935 7 1 -0.001669066 0.003472681 0.003303072 8 6 -0.000551185 0.016479898 -0.000738381 9 1 -0.001666410 -0.003474501 0.003302978 10 6 -0.001394646 -0.028716651 -0.003512024 11 8 -0.000114976 -0.021407631 0.000840960 12 8 -0.000130156 0.021408570 0.000843296 13 6 -0.000509142 0.008511916 0.001443255 14 6 -0.004381544 0.010083871 0.008810474 15 6 -0.004375163 -0.010085361 0.008814007 16 6 -0.000502512 -0.008512264 0.001443454 17 1 0.000514699 -0.008325984 -0.000983544 18 1 0.002593445 -0.006735890 -0.003852394 19 1 0.002589555 0.006737514 -0.003853790 20 1 0.000509425 0.008326876 -0.000984208 21 6 0.006975513 0.000001821 -0.006464130 22 1 0.003566553 0.000000997 0.001000718 23 1 -0.002300796 -0.000000921 -0.003332046 ------------------------------------------------------------------- Cartesian Forces: Max 0.028716651 RMS 0.008205724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021276743 RMS 0.003359882 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 --- 0.00230 0.00815 0.01181 0.01214 0.01277 Eigenvalues --- 0.01435 0.01550 0.01643 0.01693 0.01773 Eigenvalues --- 0.01839 0.01889 0.02028 0.02145 0.02229 Eigenvalues --- 0.02754 0.03175 0.03227 0.03790 0.04014 Eigenvalues --- 0.04786 0.06079 0.06665 0.06701 0.08093 Eigenvalues --- 0.09153 0.09530 0.10134 0.11285 0.15992 Eigenvalues --- 0.15996 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.17915 0.18017 0.18065 0.19743 0.21999 Eigenvalues --- 0.27976 0.28849 0.28852 0.30102 0.30577 Eigenvalues --- 0.31293 0.32912 0.33313 0.33945 0.34436 Eigenvalues --- 0.34436 0.34459 0.34459 0.36658 0.36658 Eigenvalues --- 0.36785 0.36785 0.48070 0.49627 0.53665 Eigenvalues --- 0.53804 1.00294 1.00295 RFO step: Lambda=-5.51812339D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07645455 RMS(Int)= 0.00134141 Iteration 2 RMS(Cart)= 0.00189897 RMS(Int)= 0.00019751 Iteration 3 RMS(Cart)= 0.00000146 RMS(Int)= 0.00019751 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06562 -0.00380 0.00000 -0.01084 -0.01084 2.05478 R2 2.51996 0.00623 0.00000 0.01594 0.01584 2.53580 R3 2.83586 -0.00407 0.00000 -0.01053 -0.01048 2.82539 R4 5.47437 0.00067 0.00000 0.02167 0.02175 5.49612 R5 2.06562 -0.00380 0.00000 -0.01084 -0.01084 2.05478 R6 2.83586 -0.00407 0.00000 -0.01053 -0.01048 2.82539 R7 5.47443 0.00067 0.00000 0.02168 0.02176 5.49620 R8 2.82964 -0.00527 0.00000 -0.01445 -0.01455 2.81510 R9 2.28521 0.02128 0.00000 0.02110 0.02110 2.30631 R10 5.73201 0.00263 0.00000 0.08719 0.08721 5.81922 R11 2.06601 -0.00493 0.00000 -0.01408 -0.01408 2.05193 R12 2.52141 0.00845 0.00000 0.01584 0.01564 2.53705 R13 2.06601 -0.00493 0.00000 -0.01408 -0.01408 2.05193 R14 2.82964 -0.00527 0.00000 -0.01444 -0.01454 2.81510 R15 2.28521 0.02128 0.00000 0.02110 0.02110 2.30631 R16 5.73187 0.00263 0.00000 0.08716 0.08718 5.81904 R17 2.55697 -0.00502 0.00000 -0.00864 -0.00872 2.54825 R18 2.02872 0.00747 0.00000 0.02001 0.02001 2.04873 R19 2.86328 -0.00311 0.00000 -0.01198 -0.01179 2.85148 R20 2.78806 -0.00396 0.00000 -0.00877 -0.00901 2.77906 R21 2.03065 0.00755 0.00000 0.02028 0.02028 2.05093 R22 2.55697 -0.00502 0.00000 -0.00864 -0.00872 2.54825 R23 2.03065 0.00755 0.00000 0.02029 0.02029 2.05093 R24 2.02872 0.00747 0.00000 0.02001 0.02001 2.04873 R25 2.86328 -0.00311 0.00000 -0.01198 -0.01179 2.85148 R26 2.08505 0.00103 0.00000 0.00304 0.00304 2.08809 R27 2.09207 -0.00393 0.00000 -0.01176 -0.01176 2.08031 A1 2.15298 -0.00068 0.00000 -0.00620 -0.00624 2.14674 A2 2.00707 0.00156 0.00000 0.00855 0.00865 2.01572 A3 1.98531 -0.00105 0.00000 -0.01608 -0.01625 1.96907 A4 2.12312 -0.00088 0.00000 -0.00227 -0.00242 2.12070 A5 2.15298 -0.00068 0.00000 -0.00620 -0.00624 2.14674 A6 2.12312 -0.00088 0.00000 -0.00227 -0.00242 2.12070 A7 2.00708 0.00156 0.00000 0.00855 0.00865 2.01572 A8 1.98534 -0.00105 0.00000 -0.01607 -0.01624 1.96910 A9 2.02472 0.00203 0.00000 0.00759 0.00748 2.03221 A10 2.12393 -0.00154 0.00000 -0.00753 -0.00720 2.11672 A11 2.13453 -0.00048 0.00000 -0.00003 -0.00029 2.13424 A12 1.52516 0.00120 0.00000 0.00604 0.00607 1.53124 A13 1.93549 0.00028 0.00000 0.02093 0.02097 1.95646 A14 2.00840 0.00148 0.00000 0.00631 0.00635 2.01474 A15 2.12417 -0.00108 0.00000 -0.00140 -0.00149 2.12268 A16 2.15035 -0.00040 0.00000 -0.00506 -0.00503 2.14532 A17 2.15035 -0.00040 0.00000 -0.00507 -0.00503 2.14532 A18 2.12417 -0.00108 0.00000 -0.00140 -0.00149 2.12268 A19 2.00840 0.00148 0.00000 0.00631 0.00635 2.01474 A20 2.02472 0.00203 0.00000 0.00759 0.00748 2.03221 A21 2.12393 -0.00154 0.00000 -0.00753 -0.00720 2.11672 A22 2.13453 -0.00048 0.00000 -0.00003 -0.00029 2.13424 A23 1.52519 0.00120 0.00000 0.00605 0.00608 1.53127 A24 1.93544 0.00028 0.00000 0.02092 0.02096 1.95640 A25 2.24843 -0.00317 0.00000 -0.01763 -0.01786 2.23056 A26 1.91152 -0.00145 0.00000 -0.01199 -0.01189 1.89963 A27 2.12322 0.00462 0.00000 0.02944 0.02916 2.15238 A28 1.90562 0.00090 0.00000 0.00444 0.00429 1.90991 A29 2.23556 -0.00366 0.00000 -0.02158 -0.02151 2.21405 A30 2.14200 0.00275 0.00000 0.01716 0.01722 2.15923 A31 1.90562 0.00090 0.00000 0.00444 0.00429 1.90990 A32 2.14200 0.00275 0.00000 0.01716 0.01722 2.15922 A33 2.23556 -0.00366 0.00000 -0.02158 -0.02151 2.21405 A34 2.24843 -0.00317 0.00000 -0.01763 -0.01786 2.23056 A35 1.91152 -0.00145 0.00000 -0.01199 -0.01189 1.89963 A36 2.12322 0.00462 0.00000 0.02944 0.02916 2.15238 A37 1.79033 0.00109 0.00000 0.01435 0.01368 1.80401 A38 1.96352 0.00086 0.00000 0.02499 0.02425 1.98777 A39 1.94319 -0.00037 0.00000 -0.01348 -0.01328 1.92991 A40 1.96352 0.00086 0.00000 0.02500 0.02425 1.98777 A41 1.94319 -0.00037 0.00000 -0.01349 -0.01329 1.92990 A42 1.86215 -0.00194 0.00000 -0.03533 -0.03495 1.82720 A43 0.86026 -0.00017 0.00000 -0.00924 -0.00927 0.85099 A44 2.55361 0.00135 0.00000 0.01483 0.01458 2.56819 A45 0.86027 -0.00017 0.00000 -0.00924 -0.00927 0.85100 A46 2.55353 0.00135 0.00000 0.01485 0.01459 2.56812 A47 0.99993 -0.00096 0.00000 -0.01782 -0.01766 0.98227 A48 2.05444 0.00200 0.00000 0.02051 0.02047 2.07491 A49 2.05453 0.00200 0.00000 0.02049 0.02045 2.07498 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13478 -0.00004 0.00000 -0.01527 -0.01523 3.13317 D3 3.13478 0.00004 0.00000 0.01527 0.01523 -3.13318 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.99034 -0.00031 0.00000 -0.01334 -0.01327 -3.00360 D6 0.15470 -0.00108 0.00000 -0.02234 -0.02221 0.13249 D7 0.15754 -0.00034 0.00000 -0.02736 -0.02737 0.13017 D8 -2.98061 -0.00111 0.00000 -0.03636 -0.03631 -3.01693 D9 2.65809 -0.00130 0.00000 -0.00479 -0.00488 2.65321 D10 -2.24016 0.00112 0.00000 0.00639 0.00661 -2.23355 D11 -0.15753 0.00034 0.00000 0.02736 0.02737 -0.13017 D12 2.98062 0.00111 0.00000 0.03636 0.03631 3.01693 D13 2.99034 0.00031 0.00000 0.01334 0.01327 3.00361 D14 -0.15469 0.00108 0.00000 0.02234 0.02221 -0.13248 D15 -2.65808 0.00130 0.00000 0.00479 0.00488 -2.65320 D16 2.23987 -0.00112 0.00000 -0.00634 -0.00656 2.23331 D17 -3.00828 -0.00035 0.00000 -0.03413 -0.03418 -3.04246 D18 0.15764 -0.00036 0.00000 -0.02729 -0.02731 0.13033 D19 0.13678 -0.00112 0.00000 -0.04317 -0.04321 0.09357 D20 -2.98049 -0.00114 0.00000 -0.03633 -0.03634 -3.01683 D21 2.11204 -0.00009 0.00000 -0.01396 -0.01390 2.09814 D22 -1.00523 -0.00011 0.00000 -0.00712 -0.00703 -1.01226 D23 1.57507 -0.00002 0.00000 -0.00050 -0.00058 1.57449 D24 0.95875 0.00068 0.00000 0.00074 0.00082 0.95957 D25 -0.90317 -0.00044 0.00000 -0.00782 -0.00765 -0.91082 D26 -2.54880 0.00002 0.00000 0.00624 0.00629 -2.54252 D27 3.11806 0.00072 0.00000 0.00747 0.00769 3.12575 D28 1.25614 -0.00039 0.00000 -0.00108 -0.00078 1.25535 D29 3.11526 0.00004 0.00000 -0.00724 -0.00722 3.10804 D30 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 -3.11526 -0.00004 0.00000 0.00724 0.00722 -3.10804 D33 -0.15764 0.00036 0.00000 0.02730 0.02732 -0.13032 D34 2.98049 0.00114 0.00000 0.03634 0.03634 3.01683 D35 1.00527 0.00011 0.00000 0.00713 0.00704 1.01231 D36 3.00828 0.00035 0.00000 0.03413 0.03418 3.04245 D37 -0.13678 0.00112 0.00000 0.04318 0.04321 -0.09358 D38 -2.11200 0.00009 0.00000 0.01397 0.01391 -2.09810 D39 -1.57506 0.00002 0.00000 0.00050 0.00059 -1.57447 D40 -0.95874 -0.00068 0.00000 -0.00073 -0.00082 -0.95957 D41 0.90301 0.00044 0.00000 0.00786 0.00768 0.91070 D42 2.54882 -0.00002 0.00000 -0.00624 -0.00628 2.54254 D43 -3.11805 -0.00072 0.00000 -0.00747 -0.00769 -3.12574 D44 -1.25630 0.00039 0.00000 0.00112 0.00082 -1.25548 D45 3.13701 0.00044 0.00000 0.00773 0.00733 -3.13884 D46 -0.00838 0.00036 0.00000 0.01540 0.01502 0.00665 D47 -0.01115 -0.00010 0.00000 -0.02338 -0.02324 -0.03439 D48 3.12665 -0.00018 0.00000 -0.01571 -0.01555 3.11110 D49 0.01683 0.00015 0.00000 0.03544 0.03549 0.05232 D50 2.13081 0.00229 0.00000 0.08701 0.08729 2.21810 D51 -2.06305 0.00013 0.00000 0.04945 0.04962 -2.01343 D52 -3.13077 -0.00037 0.00000 0.00678 0.00638 -3.12438 D53 -1.01679 0.00177 0.00000 0.05834 0.05819 -0.95861 D54 1.07254 -0.00039 0.00000 0.02078 0.02052 1.09305 D55 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D56 3.13804 -0.00009 0.00000 0.00708 0.00731 -3.13784 D57 -3.13804 0.00009 0.00000 -0.00709 -0.00731 3.13783 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -3.13701 -0.00044 0.00000 -0.00772 -0.00732 3.13885 D60 0.01114 0.00010 0.00000 0.02340 0.02326 0.03440 D61 0.00838 -0.00036 0.00000 -0.01541 -0.01503 -0.00665 D62 -3.12665 0.00018 0.00000 0.01571 0.01555 -3.11110 D63 -0.01683 -0.00015 0.00000 -0.03545 -0.03550 -0.05233 D64 -2.13081 -0.00229 0.00000 -0.08701 -0.08730 -2.21810 D65 2.06305 -0.00013 0.00000 -0.04945 -0.04962 2.01343 D66 3.13077 0.00037 0.00000 -0.00678 -0.00638 3.12438 D67 1.01679 -0.00177 0.00000 -0.05834 -0.05818 0.95861 D68 -1.07254 0.00039 0.00000 -0.02077 -0.02051 -1.09304 D69 -1.43364 -0.00325 0.00000 -0.03660 -0.03702 -1.47066 D70 -0.57795 0.00074 0.00000 -0.01414 -0.01431 -0.59226 D71 -0.43365 -0.00114 0.00000 -0.02892 -0.02906 -0.46271 D72 -1.57812 -0.00136 0.00000 -0.02178 -0.02224 -1.60036 D73 0.57804 -0.00074 0.00000 0.01422 0.01440 0.59244 D74 1.43373 0.00325 0.00000 0.03668 0.03710 1.47083 D75 1.57803 0.00136 0.00000 0.02190 0.02235 1.60039 D76 0.43356 0.00114 0.00000 0.02904 0.02918 0.46274 D77 2.71379 -0.00200 0.00000 -0.01119 -0.01132 2.70248 D78 -2.71370 0.00200 0.00000 0.01127 0.01139 -2.70231 D79 -2.56940 0.00011 0.00000 -0.00352 -0.00336 -2.57276 D80 2.56931 -0.00011 0.00000 0.00362 0.00347 2.57278 Item Value Threshold Converged? Maximum Force 0.021277 0.000450 NO RMS Force 0.003360 0.000300 NO Maximum Displacement 0.346418 0.001800 NO RMS Displacement 0.076247 0.001200 NO Predicted change in Energy=-3.019591D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.233944 0.670159 0.500706 2 1 0 -2.872619 1.262106 1.151862 3 6 0 -2.233473 -0.671728 0.500663 4 1 0 -2.871730 -1.264165 1.151784 5 6 0 -1.348437 -1.452750 -0.417013 6 6 0 -0.601121 -0.671431 -1.441815 7 1 0 -0.039329 -1.261292 -2.159791 8 6 0 -0.601588 0.671121 -1.441771 9 1 0 -0.040209 1.261419 -2.159711 10 6 0 -1.349452 1.451856 -0.416920 11 8 0 -1.255082 -2.666256 -0.326586 12 8 0 -1.256940 2.665420 -0.326417 13 6 0 1.970341 -1.183219 0.883608 14 6 0 2.773571 -0.734423 -0.102187 15 6 0 2.773140 0.736190 -0.102197 16 6 0 1.969637 1.184526 0.883583 17 1 0 1.756599 -2.212160 1.149992 18 1 0 3.341429 -1.336667 -0.804136 19 1 0 3.340645 1.338756 -0.804155 20 1 0 1.755281 2.213345 1.149948 21 6 0 1.417822 0.000497 1.638882 22 1 0 0.316430 0.000165 1.727736 23 1 0 1.781729 0.000623 2.677848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087342 0.000000 3 C 1.341887 2.138290 0.000000 4 H 2.138290 2.526272 1.087342 0.000000 5 C 2.476504 3.486395 1.495130 2.194792 0.000000 6 C 2.870429 3.952902 2.537281 3.497679 1.489685 7 H 3.952857 5.036082 3.498553 4.357641 2.188080 8 C 2.537283 3.497682 2.870425 3.952898 2.473609 9 H 3.498554 4.357644 3.952854 5.036078 3.480685 10 C 1.495130 2.194794 2.476502 3.486392 2.904606 11 O 3.574108 4.498251 2.370597 2.600959 1.220446 12 O 2.370598 2.600965 3.574106 4.498251 4.120183 13 C 4.610601 5.431928 4.252096 4.850168 3.574710 14 C 5.235603 6.118679 5.043595 5.807108 4.195957 15 C 5.043684 5.807224 5.235632 6.118697 4.677388 16 C 4.252206 4.850303 4.610687 5.432021 4.433552 17 H 4.965256 5.787935 4.326110 4.724418 3.559979 18 H 6.067516 7.013840 5.764041 6.514156 4.707248 19 H 5.764176 6.514332 6.067568 7.013879 5.470820 20 H 4.326298 4.724651 4.965418 5.788118 5.052592 21 C 3.883206 4.498526 3.883218 4.498544 3.740430 22 H 2.908419 3.477666 2.908462 3.477731 3.079398 23 H 4.616693 5.057957 4.616713 5.057988 4.635558 6 7 8 9 10 6 C 0.000000 7 H 1.085834 0.000000 8 C 1.342552 2.136798 0.000000 9 H 2.136798 2.522711 1.085834 0.000000 10 C 2.473612 3.480688 1.489687 2.188082 0.000000 11 O 2.377126 2.610100 3.578935 4.501432 4.120183 12 O 3.578936 4.501434 2.377127 2.610100 1.220446 13 C 3.504559 3.647896 3.932020 4.390940 4.433511 14 C 3.631407 3.524731 3.893807 4.016733 4.677413 15 C 3.893791 4.016667 3.631457 3.524793 4.196069 16 C 3.932028 4.390910 3.504576 3.647880 3.574790 17 H 3.827551 3.883834 4.537795 5.123319 5.052502 18 H 4.048811 3.643214 4.470478 4.474719 5.470846 19 H 4.470456 4.474620 4.048887 3.643307 4.707414 20 H 4.537818 5.123290 3.827570 3.883786 3.560100 21 C 3.744103 4.259732 3.744085 4.259705 3.740397 22 H 3.367342 4.102524 3.367300 4.102462 3.079305 23 H 4.806376 5.320849 4.806353 5.320812 4.635511 11 12 13 14 15 11 O 0.000000 12 O 5.331676 0.000000 13 C 3.750643 5.166384 0.000000 14 C 4.473519 5.277711 1.348476 0.000000 15 C 5.277647 4.473673 2.302266 1.470613 0.000000 16 C 5.166414 3.750726 2.367745 2.302264 1.348475 17 H 3.384775 5.920472 1.084143 2.187668 3.360670 18 H 4.808718 6.114729 2.179887 1.085307 2.261063 19 H 6.114646 4.808956 3.329659 2.261062 1.085307 20 H 5.920552 3.384893 3.413771 3.360668 2.187668 21 C 4.256647 4.256591 1.508939 2.325829 2.325830 22 H 3.714793 3.714650 2.201902 3.150521 3.150526 23 H 5.035979 5.035897 2.157859 3.041815 3.041810 16 17 18 19 20 16 C 0.000000 17 H 3.413771 0.000000 18 H 3.329658 2.663980 0.000000 19 H 2.179887 4.351654 2.675423 0.000000 20 H 1.084143 4.425505 4.351653 2.663982 0.000000 21 C 1.508940 2.291208 3.384760 3.384761 2.291207 22 H 2.201908 2.702269 4.165107 4.165114 2.702277 23 H 2.157852 2.689124 4.042922 4.042915 2.689111 21 22 23 21 C 0.000000 22 H 1.104971 0.000000 23 H 1.100854 1.746372 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.138345 -0.670919 -0.858440 2 1 0 -2.660124 -1.263100 -1.606358 3 6 0 -2.138318 0.670968 -0.858439 4 1 0 -2.660071 1.263171 -1.606357 5 6 0 -1.417799 1.452314 0.193115 6 6 0 -0.850344 0.671278 1.327635 7 1 0 -0.415456 1.261349 2.128712 8 6 0 -0.850366 -0.671274 1.327633 9 1 0 -0.415501 -1.261362 2.128709 10 6 0 -1.417853 -1.452292 0.193112 11 8 0 -1.311143 2.665848 0.119296 12 8 0 -1.311235 -2.665828 0.119293 13 6 0 2.070681 1.183839 -0.539670 14 6 0 2.699633 0.735342 0.565616 15 6 0 2.699679 -0.735271 0.565684 16 6 0 2.070742 -1.183906 -0.539553 17 1 0 1.903695 2.212700 -0.837876 18 1 0 3.143155 1.337798 1.351890 19 1 0 3.143237 -1.337625 1.352015 20 1 0 1.903810 -2.212805 -0.837660 21 6 0 1.651308 -0.000085 -1.375941 22 1 0 0.579856 -0.000122 -1.646040 23 1 0 2.182316 -0.000127 -2.340259 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0263456 0.7078276 0.5298769 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 728.3139538588 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= 215 RedAO= T EigKep= 6.01D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Trans_states_complab\exo_reactants_B3LYP_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.000002 0.006632 -0.000038 Ang= 0.76 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. 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) = -575.552458286 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0094 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 -0.000046327 0.003346105 -0.001861418 2 1 0.000921157 -0.000624969 0.001051552 3 6 -0.000044180 -0.003346300 -0.001861061 4 1 0.000920498 0.000625604 0.001051549 5 6 -0.001984387 0.010464682 -0.000046730 6 6 -0.000131239 -0.004047521 0.001507610 7 1 0.000649997 0.000601939 -0.000111157 8 6 -0.000134954 0.004047870 0.001507871 9 1 0.000650503 -0.000601414 -0.000111033 10 6 -0.001976346 -0.010466458 -0.000048076 11 8 -0.000458846 -0.005375721 -0.000989649 12 8 -0.000462624 0.005375500 -0.000989235 13 6 -0.001620506 0.000793978 0.004109190 14 6 0.001107601 0.002649103 -0.002359264 15 6 0.001107976 -0.002649053 -0.002360798 16 6 -0.001620614 -0.000794421 0.004110099 17 1 0.000735845 -0.000101855 -0.001061230 18 1 -0.000330823 -0.000881681 0.000384511 19 1 -0.000331410 0.000881499 0.000384558 20 1 0.000735942 0.000102214 -0.001061109 21 6 -0.002725814 -0.000000420 -0.000153905 22 1 0.004188399 0.000001506 -0.001997059 23 1 0.000850153 -0.000000188 0.000904783 ------------------------------------------------------------------- Cartesian Forces: Max 0.010466458 RMS 0.002592952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005236769 RMS 0.000946542 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= -3.14D-03 DEPred=-3.02D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.97D-01 DXNew= 5.0454D-01 8.8969D-01 Trust test= 1.04D+00 RLast= 2.97D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00907 0.01127 0.01213 0.01252 Eigenvalues --- 0.01401 0.01543 0.01634 0.01638 0.01777 Eigenvalues --- 0.01834 0.01859 0.02009 0.02136 0.02209 Eigenvalues --- 0.02589 0.03149 0.03209 0.03909 0.03913 Eigenvalues --- 0.04765 0.05972 0.06759 0.06945 0.08137 Eigenvalues --- 0.08810 0.09821 0.10144 0.11192 0.14497 Eigenvalues --- 0.15982 0.15987 0.15993 0.16000 0.16026 Eigenvalues --- 0.17688 0.18007 0.18352 0.19843 0.21989 Eigenvalues --- 0.27980 0.28417 0.28882 0.30103 0.30107 Eigenvalues --- 0.30576 0.33014 0.33286 0.33833 0.34436 Eigenvalues --- 0.34448 0.34459 0.34720 0.36658 0.36698 Eigenvalues --- 0.36785 0.37967 0.48104 0.49622 0.53486 Eigenvalues --- 0.55388 0.94144 1.00294 RFO step: Lambda=-1.23594803D-03 EMin= 2.30000014D-03 Quartic linear search produced a step of 0.24597. Iteration 1 RMS(Cart)= 0.02288021 RMS(Int)= 0.00035368 Iteration 2 RMS(Cart)= 0.00041069 RMS(Int)= 0.00015585 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00015585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05478 -0.00025 -0.00267 -0.00071 -0.00338 2.05140 R2 2.53580 0.00038 0.00390 0.00086 0.00466 2.54046 R3 2.82539 -0.00230 -0.00258 -0.00803 -0.01066 2.81472 R4 5.49612 0.00039 0.00535 0.01819 0.02378 5.51990 R5 2.05478 -0.00025 -0.00267 -0.00071 -0.00338 2.05140 R6 2.82539 -0.00230 -0.00258 -0.00803 -0.01066 2.81472 R7 5.49620 0.00040 0.00535 0.01819 0.02379 5.51998 R8 2.81510 -0.00214 -0.00358 -0.00741 -0.01096 2.80413 R9 2.30631 0.00524 0.00519 0.00607 0.01126 2.31757 R10 5.81922 0.00054 0.02145 0.05206 0.07330 5.89252 R11 2.05193 0.00008 -0.00346 0.00055 -0.00292 2.04901 R12 2.53705 0.00070 0.00385 0.00164 0.00553 2.54259 R13 2.05193 0.00008 -0.00346 0.00055 -0.00292 2.04901 R14 2.81510 -0.00214 -0.00358 -0.00741 -0.01097 2.80413 R15 2.30631 0.00524 0.00519 0.00607 0.01126 2.31757 R16 5.81904 0.00054 0.02144 0.05206 0.07330 5.89234 R17 2.54825 0.00197 -0.00214 0.00460 0.00245 2.55070 R18 2.04873 -0.00031 0.00492 -0.00140 0.00353 2.05226 R19 2.85148 -0.00127 -0.00290 -0.00471 -0.00761 2.84388 R20 2.77906 -0.00158 -0.00222 -0.00559 -0.00781 2.77124 R21 2.05093 0.00007 0.00499 -0.00013 0.00486 2.05579 R22 2.54825 0.00197 -0.00215 0.00460 0.00245 2.55070 R23 2.05093 0.00007 0.00499 -0.00013 0.00486 2.05579 R24 2.04873 -0.00031 0.00492 -0.00140 0.00353 2.05226 R25 2.85148 -0.00127 -0.00290 -0.00471 -0.00761 2.84388 R26 2.08809 -0.00232 0.00075 -0.00865 -0.00791 2.08019 R27 2.08031 0.00113 -0.00289 0.00447 0.00158 2.08189 A1 2.14674 -0.00029 -0.00153 -0.00258 -0.00412 2.14262 A2 2.01572 0.00083 0.00213 0.00606 0.00857 2.02429 A3 1.96907 -0.00073 -0.00400 -0.01725 -0.02128 1.94778 A4 2.12070 -0.00054 -0.00060 -0.00347 -0.00448 2.11621 A5 2.14674 -0.00029 -0.00153 -0.00258 -0.00412 2.14262 A6 2.12070 -0.00054 -0.00059 -0.00348 -0.00449 2.11621 A7 2.01572 0.00083 0.00213 0.00606 0.00857 2.02429 A8 1.96910 -0.00073 -0.00400 -0.01725 -0.02128 1.94781 A9 2.03221 0.00126 0.00184 0.01290 0.01416 2.04637 A10 2.11672 -0.00037 -0.00177 -0.00458 -0.00605 2.11067 A11 2.13424 -0.00089 -0.00007 -0.00824 -0.00813 2.12611 A12 1.53124 0.00030 0.00149 -0.01858 -0.01692 1.51432 A13 1.95646 0.00016 0.00516 0.01941 0.02465 1.98111 A14 2.01474 0.00109 0.00156 0.00775 0.00953 2.02428 A15 2.12268 -0.00064 -0.00037 -0.00379 -0.00461 2.11806 A16 2.14532 -0.00045 -0.00124 -0.00403 -0.00504 2.14028 A17 2.14532 -0.00045 -0.00124 -0.00403 -0.00504 2.14028 A18 2.12268 -0.00064 -0.00037 -0.00379 -0.00461 2.11806 A19 2.01474 0.00109 0.00156 0.00775 0.00953 2.02427 A20 2.03221 0.00126 0.00184 0.01290 0.01416 2.04637 A21 2.11672 -0.00037 -0.00177 -0.00458 -0.00605 2.11068 A22 2.13424 -0.00089 -0.00007 -0.00824 -0.00813 2.12611 A23 1.53127 0.00030 0.00149 -0.01857 -0.01692 1.51435 A24 1.95640 0.00016 0.00516 0.01941 0.02464 1.98105 A25 2.23056 -0.00145 -0.00439 -0.01067 -0.01514 2.21542 A26 1.89963 0.00036 -0.00293 0.00340 0.00029 1.89992 A27 2.15238 0.00111 0.00717 0.00827 0.01537 2.16775 A28 1.90991 -0.00035 0.00105 -0.00146 -0.00051 1.90940 A29 2.21405 -0.00086 -0.00529 -0.00696 -0.01222 2.20183 A30 2.15923 0.00122 0.00424 0.00846 0.01273 2.17195 A31 1.90990 -0.00035 0.00105 -0.00146 -0.00051 1.90940 A32 2.15922 0.00122 0.00424 0.00846 0.01273 2.17195 A33 2.21405 -0.00086 -0.00529 -0.00696 -0.01222 2.20183 A34 2.23056 -0.00145 -0.00439 -0.01067 -0.01514 2.21542 A35 1.89963 0.00036 -0.00293 0.00340 0.00029 1.89992 A36 2.15238 0.00111 0.00717 0.00827 0.01537 2.16775 A37 1.80401 0.00002 0.00337 -0.00122 0.00188 1.80589 A38 1.98777 -0.00006 0.00596 -0.00235 0.00342 1.99119 A39 1.92991 -0.00024 -0.00327 -0.00221 -0.00537 1.92454 A40 1.98777 -0.00006 0.00597 -0.00236 0.00341 1.99119 A41 1.92990 -0.00024 -0.00327 -0.00220 -0.00536 1.92454 A42 1.82720 0.00053 -0.00860 0.00982 0.00129 1.82849 A43 0.85099 -0.00055 -0.00228 -0.00814 -0.01048 0.84051 A44 2.56819 0.00050 0.00359 0.00252 0.00600 2.57419 A45 0.85100 -0.00055 -0.00228 -0.00813 -0.01048 0.84052 A46 2.56812 0.00050 0.00359 0.00253 0.00601 2.57413 A47 0.98227 -0.00100 -0.00434 -0.01430 -0.01866 0.96361 A48 2.07491 0.00087 0.00504 0.00703 0.01208 2.08699 A49 2.07498 0.00087 0.00503 0.00702 0.01207 2.08705 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13317 0.00016 -0.00375 -0.00054 -0.00430 3.12887 D3 -3.13318 -0.00016 0.00375 0.00054 0.00430 -3.12888 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.00360 -0.00082 -0.00326 -0.04722 -0.05055 -3.05416 D6 0.13249 -0.00093 -0.00546 -0.03143 -0.03679 0.09570 D7 0.13017 -0.00068 -0.00673 -0.04775 -0.05463 0.07554 D8 -3.01693 -0.00079 -0.00893 -0.03197 -0.04087 -3.05779 D9 2.65321 -0.00022 -0.00120 0.00053 -0.00052 2.65269 D10 -2.23355 0.00016 0.00163 -0.00114 0.00070 -2.23285 D11 -0.13017 0.00068 0.00673 0.04776 0.05463 -0.07554 D12 3.01693 0.00079 0.00893 0.03197 0.04087 3.05780 D13 3.00361 0.00082 0.00326 0.04722 0.05055 3.05416 D14 -0.13248 0.00093 0.00546 0.03143 0.03679 -0.09569 D15 -2.65320 0.00022 0.00120 -0.00053 0.00052 -2.65268 D16 2.23331 -0.00016 -0.00161 0.00114 -0.00068 2.23263 D17 -3.04246 -0.00039 -0.00841 -0.05024 -0.05886 -3.10132 D18 0.13033 -0.00069 -0.00672 -0.04784 -0.05471 0.07562 D19 0.09357 -0.00050 -0.01063 -0.03427 -0.04496 0.04861 D20 -3.01683 -0.00080 -0.00894 -0.03187 -0.04080 -3.05763 D21 2.09814 -0.00032 -0.00342 -0.02545 -0.02858 2.06956 D22 -1.01226 -0.00062 -0.00173 -0.02305 -0.02442 -1.03668 D23 1.57449 0.00063 -0.00014 0.01886 0.01860 1.59309 D24 0.95957 0.00073 0.00020 0.01842 0.01855 0.97812 D25 -0.91082 0.00046 -0.00188 0.01860 0.01677 -0.89405 D26 -2.54252 -0.00017 0.00155 0.00557 0.00709 -2.53543 D27 3.12575 -0.00007 0.00189 0.00513 0.00704 3.13279 D28 1.25535 -0.00034 -0.00019 0.00531 0.00526 1.26061 D29 3.10804 0.00034 -0.00178 -0.00238 -0.00418 3.10386 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 -3.10804 -0.00034 0.00178 0.00238 0.00418 -3.10386 D33 -0.13032 0.00069 0.00672 0.04784 0.05470 -0.07562 D34 3.01683 0.00080 0.00894 0.03187 0.04080 3.05763 D35 1.01231 0.00062 0.00173 0.02304 0.02442 1.03673 D36 3.04245 0.00039 0.00841 0.05025 0.05886 3.10132 D37 -0.09358 0.00050 0.01063 0.03427 0.04496 -0.04861 D38 -2.09810 0.00032 0.00342 0.02545 0.02858 -2.06951 D39 -1.57447 -0.00063 0.00014 -0.01885 -0.01860 -1.59307 D40 -0.95957 -0.00073 -0.00020 -0.01842 -0.01855 -0.97812 D41 0.91070 -0.00046 0.00189 -0.01860 -0.01676 0.89394 D42 2.54254 0.00017 -0.00154 -0.00557 -0.00709 2.53545 D43 -3.12574 0.00007 -0.00189 -0.00513 -0.00704 -3.13278 D44 -1.25548 0.00034 0.00020 -0.00531 -0.00525 -1.26072 D45 -3.13884 -0.00010 0.00180 -0.00334 -0.00139 -3.14024 D46 0.00665 -0.00016 0.00370 -0.01271 -0.00890 -0.00226 D47 -0.03439 0.00031 -0.00572 0.02688 0.02119 -0.01319 D48 3.11110 0.00024 -0.00382 0.01751 0.01368 3.12479 D49 0.05232 -0.00047 0.00873 -0.04095 -0.03224 0.02008 D50 2.21810 -0.00056 0.02147 -0.04611 -0.02465 2.19345 D51 -2.01343 -0.00009 0.01221 -0.03666 -0.02450 -2.03793 D52 -3.12438 -0.00014 0.00157 -0.01285 -0.01119 -3.13557 D53 -0.95861 -0.00023 0.01431 -0.01801 -0.00359 -0.96220 D54 1.09305 0.00023 0.00505 -0.00857 -0.00345 1.08960 D55 -0.00001 0.00000 0.00000 0.00003 0.00002 0.00001 D56 -3.13784 -0.00006 0.00180 -0.00898 -0.00729 3.13805 D57 3.13783 0.00006 -0.00180 0.00900 0.00731 -3.13804 D58 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D59 3.13885 0.00010 -0.00180 0.00332 0.00137 3.14022 D60 0.03440 -0.00031 0.00572 -0.02692 -0.02123 0.01317 D61 -0.00665 0.00017 -0.00370 0.01272 0.00891 0.00226 D62 -3.11110 -0.00024 0.00382 -0.01752 -0.01369 -3.12479 D63 -0.05233 0.00047 -0.00873 0.04096 0.03226 -0.02007 D64 -2.21810 0.00056 -0.02147 0.04612 0.02466 -2.19345 D65 2.01343 0.00009 -0.01221 0.03667 0.02452 2.03794 D66 3.12438 0.00014 -0.00157 0.01285 0.01119 3.13558 D67 0.95861 0.00023 -0.01431 0.01801 0.00359 0.96220 D68 -1.09304 -0.00023 -0.00504 0.00857 0.00345 -1.08959 D69 -1.47066 -0.00037 -0.00911 0.00212 -0.00703 -1.47768 D70 -0.59226 0.00043 -0.00352 0.00300 -0.00054 -0.59280 D71 -0.46271 -0.00026 -0.00715 -0.00351 -0.01068 -0.47339 D72 -1.60036 0.00032 -0.00547 0.00863 0.00313 -1.59723 D73 0.59244 -0.00043 0.00354 -0.00298 0.00057 0.59301 D74 1.47083 0.00037 0.00913 -0.00210 0.00706 1.47790 D75 1.60039 -0.00032 0.00550 -0.00861 -0.00308 1.59730 D76 0.46274 0.00026 0.00718 0.00353 0.01073 0.47347 D77 2.70248 -0.00040 -0.00278 -0.00043 -0.00323 2.69925 D78 -2.70231 0.00040 0.00280 0.00045 0.00326 -2.69905 D79 -2.57276 -0.00029 -0.00083 -0.00606 -0.00688 -2.57964 D80 2.57278 0.00029 0.00085 0.00608 0.00693 2.57971 Item Value Threshold Converged? Maximum Force 0.005237 0.000450 NO RMS Force 0.000947 0.000300 NO Maximum Displacement 0.113057 0.001800 NO RMS Displacement 0.022910 0.001200 NO Predicted change in Energy=-7.247304D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.233060 0.671401 0.503035 2 1 0 -2.854783 1.258634 1.171650 3 6 0 -2.232603 -0.672953 0.503002 4 1 0 -2.853925 -1.260643 1.171590 5 6 0 -1.377293 -1.445349 -0.440620 6 6 0 -0.603083 -0.672917 -1.443543 7 1 0 -0.017904 -1.257347 -2.144752 8 6 0 -0.603538 0.672562 -1.443509 9 1 0 -0.018755 1.257422 -2.144688 10 6 0 -1.378271 1.444421 -0.440548 11 8 0 -1.314909 -2.668562 -0.377912 12 8 0 -1.316711 2.667672 -0.377781 13 6 0 1.988148 -1.180926 0.901887 14 6 0 2.772339 -0.732333 -0.100955 15 6 0 2.771894 0.734146 -0.100950 16 6 0 1.987443 1.182255 0.901905 17 1 0 1.787828 -2.216541 1.160326 18 1 0 3.327724 -1.347461 -0.805684 19 1 0 3.326908 1.349616 -0.805671 20 1 0 1.786506 2.217746 1.160365 21 6 0 1.428539 0.000491 1.647446 22 1 0 0.330921 0.000164 1.730923 23 1 0 1.789287 0.000594 2.688397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085554 0.000000 3 C 1.344354 2.136640 0.000000 4 H 2.136640 2.519277 1.085555 0.000000 5 C 2.470516 3.477631 1.489487 2.194032 0.000000 6 C 2.872835 3.954779 2.538577 3.500090 1.483883 7 H 3.954461 5.037516 3.501001 4.363616 2.188001 8 C 2.538578 3.500092 2.872833 3.954777 2.467799 9 H 3.501001 4.363617 3.954458 5.037513 3.471952 10 C 1.489487 2.194034 2.470515 3.477630 2.889770 11 O 3.574132 4.493910 2.366564 2.598416 1.226407 12 O 2.366565 2.598420 3.574131 4.493911 4.113948 13 C 4.626963 5.429383 4.269881 4.850233 3.632965 14 C 5.233478 6.103112 5.041600 5.792523 4.224122 15 C 5.041656 5.792589 5.233514 6.103144 4.699077 16 C 4.269978 4.850334 4.627062 5.429486 4.475279 17 H 4.993974 5.799207 4.356444 4.739170 3.629842 18 H 6.058949 6.994638 5.751943 6.490757 4.720173 19 H 5.752037 6.490869 6.059008 6.994691 5.484032 20 H 4.356624 4.739365 4.994147 5.799389 5.098141 21 C 3.894496 4.489560 3.894514 4.489587 3.784596 22 H 2.921004 3.470626 2.921050 3.470696 3.118189 23 H 4.626560 5.044856 4.626577 5.044882 4.680676 6 7 8 9 10 6 C 0.000000 7 H 1.084290 0.000000 8 C 1.345479 2.135241 0.000000 9 H 2.135241 2.514769 1.084290 0.000000 10 C 2.467800 3.471953 1.483883 2.188001 0.000000 11 O 2.371679 2.606813 3.578359 4.496095 4.113948 12 O 3.578359 4.496094 2.371679 2.606810 1.226407 13 C 3.531797 3.648574 3.956404 4.388031 4.475193 14 C 3.633118 3.498314 3.895218 3.990761 4.699058 15 C 3.895234 3.990758 3.633153 3.498343 4.224179 16 C 3.956465 4.388074 3.531846 3.648590 3.633035 17 H 3.857378 3.886421 4.565688 5.123991 5.098002 18 H 4.038950 3.604782 4.465662 4.447164 5.484005 19 H 4.465686 4.447152 4.039016 3.604848 4.720277 20 H 4.565786 5.124057 3.857469 3.886459 3.629982 21 C 3.759678 4.249132 3.759657 4.249096 3.784552 22 H 3.376779 4.089483 3.376737 4.089417 3.118092 23 H 4.821823 5.311091 4.821805 5.311059 4.680636 11 12 13 14 15 11 O 0.000000 12 O 5.336235 0.000000 13 C 3.842021 5.231764 0.000000 14 C 4.531146 5.325129 1.349772 0.000000 15 C 5.325137 4.531208 2.299443 1.466479 0.000000 16 C 5.231850 3.842069 2.363181 2.299443 1.349771 17 H 3.492489 5.988278 1.086010 2.182422 3.356450 18 H 4.845857 6.154281 2.176693 1.087877 2.266867 19 H 6.154283 4.845984 3.333418 2.266866 1.087877 20 H 5.988412 3.492604 3.414446 3.356450 2.182423 21 C 4.330407 4.330334 1.504915 2.323733 2.323733 22 H 3.778630 3.778481 2.197425 3.138925 3.138922 23 H 5.114946 5.114878 2.151082 3.046975 3.046977 16 17 18 19 20 16 C 0.000000 17 H 3.414446 0.000000 18 H 3.333418 2.644196 0.000000 19 H 2.176693 4.353319 2.697077 0.000000 20 H 1.086010 4.434287 4.353320 2.644198 0.000000 21 C 1.504915 2.298175 3.382561 3.382562 2.298174 22 H 2.197424 2.713289 4.151059 4.151056 2.713288 23 H 2.151079 2.692710 4.048782 4.048784 2.692703 21 22 23 21 C 0.000000 22 H 1.100788 0.000000 23 H 1.101689 1.744588 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118049 -0.672203 -0.885724 2 1 0 -2.613302 -1.259673 -1.652557 3 6 0 -2.118064 0.672151 -0.885729 4 1 0 -2.613328 1.259604 -1.652568 5 6 0 -1.440884 1.444872 0.192649 6 6 0 -0.853383 0.672739 1.315396 7 1 0 -0.399803 1.257393 2.107943 8 6 0 -0.853366 -0.672740 1.315401 9 1 0 -0.399770 -1.257376 2.107952 10 6 0 -1.440848 -1.444898 0.192660 11 8 0 -1.368929 2.668105 0.141689 12 8 0 -1.368857 -2.668129 0.141711 13 6 0 2.107334 1.181597 -0.541701 14 6 0 2.704566 0.733306 0.582680 15 6 0 2.704630 -0.733173 0.582725 16 6 0 2.107450 -1.181584 -0.541636 17 1 0 1.954853 2.217135 -0.831233 18 1 0 3.128185 1.348648 1.373488 19 1 0 3.128306 -1.348429 1.373569 20 1 0 1.955073 -2.217152 -0.831114 21 6 0 1.686877 -0.000037 -1.373401 22 1 0 0.620687 -0.000098 -1.647211 23 1 0 2.223808 -0.000040 -2.335390 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0242484 0.6966911 0.5243572 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 726.7008967254 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= 215 RedAO= T EigKep= 5.87D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Trans_states_complab\exo_reactants_B3LYP_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.003296 -0.000011 Ang= -0.38 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. 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) = -575.553317448 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0094 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 -0.000583629 -0.001700105 -0.002201463 2 1 0.000459764 0.000567083 0.001135351 3 6 -0.000584901 0.001699539 -0.002201155 4 1 0.000460014 -0.000566696 0.001135254 5 6 0.000001242 -0.001480077 0.001487755 6 6 -0.000129528 0.001778592 0.001057967 7 1 0.000364193 -0.000586825 -0.000577574 8 6 -0.000128593 -0.001778561 0.001057879 9 1 0.000363832 0.000587158 -0.000577613 10 6 0.000000488 0.001480050 0.001487336 11 8 -0.001014629 0.001219675 -0.001283584 12 8 -0.001014012 -0.001220227 -0.001283483 13 6 -0.002075559 -0.001681807 -0.000230781 14 6 0.001940323 -0.001177872 -0.002308719 15 6 0.001941732 0.001179129 -0.002307707 16 6 -0.002077856 0.001680530 -0.000231396 17 1 0.000138926 0.001589159 -0.000239275 18 1 -0.000679754 0.001047128 0.001171369 19 1 -0.000679170 -0.001047586 0.001171476 20 1 0.000139695 -0.001589249 -0.000239633 21 6 0.001321283 0.000000798 0.004975540 22 1 0.001688436 0.000000476 -0.002006129 23 1 0.000147704 -0.000000311 0.001008586 ------------------------------------------------------------------- Cartesian Forces: Max 0.004975540 RMS 0.001361948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001698037 RMS 0.000522299 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= -8.59D-04 DEPred=-7.25D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.62D-01 DXNew= 8.4853D-01 7.8632D-01 Trust test= 1.19D+00 RLast= 2.62D-01 DXMaxT set to 7.86D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00773 0.01009 0.01207 0.01233 Eigenvalues --- 0.01286 0.01524 0.01617 0.01622 0.01783 Eigenvalues --- 0.01826 0.01839 0.01979 0.02127 0.02190 Eigenvalues --- 0.02287 0.03184 0.03206 0.03902 0.04181 Eigenvalues --- 0.04773 0.05889 0.06891 0.06981 0.08146 Eigenvalues --- 0.08509 0.09870 0.10082 0.11068 0.15709 Eigenvalues --- 0.15983 0.15997 0.16000 0.16002 0.16056 Eigenvalues --- 0.17936 0.18127 0.18360 0.19951 0.21998 Eigenvalues --- 0.27966 0.28281 0.28944 0.30112 0.30311 Eigenvalues --- 0.30546 0.33017 0.33562 0.34008 0.34436 Eigenvalues --- 0.34459 0.34462 0.34806 0.36658 0.36732 Eigenvalues --- 0.36785 0.39898 0.48238 0.49613 0.53572 Eigenvalues --- 0.56744 0.99619 1.00294 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.18405097D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.24010 -0.24010 Iteration 1 RMS(Cart)= 0.02453351 RMS(Int)= 0.00029458 Iteration 2 RMS(Cart)= 0.00032405 RMS(Int)= 0.00009695 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00009695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05140 0.00074 -0.00081 0.00080 -0.00001 2.05139 R2 2.54046 -0.00131 0.00112 0.00058 0.00154 2.54200 R3 2.81472 -0.00077 -0.00256 -0.00507 -0.00774 2.80698 R4 5.51990 0.00051 0.00571 0.05117 0.05703 5.57693 R5 2.05140 0.00074 -0.00081 0.00080 -0.00001 2.05139 R6 2.81472 -0.00077 -0.00256 -0.00507 -0.00774 2.80698 R7 5.51998 0.00051 0.00571 0.05117 0.05703 5.57701 R8 2.80413 -0.00014 -0.00263 -0.00393 -0.00654 2.79760 R9 2.31757 -0.00133 0.00270 0.00266 0.00537 2.32294 R10 5.89252 0.00046 0.01760 0.05699 0.07452 5.96705 R11 2.04901 0.00089 -0.00070 0.00102 0.00032 2.04934 R12 2.54259 -0.00107 0.00133 0.00057 0.00195 2.54453 R13 2.04901 0.00089 -0.00070 0.00102 0.00032 2.04934 R14 2.80413 -0.00014 -0.00263 -0.00393 -0.00654 2.79759 R15 2.31757 -0.00133 0.00270 0.00266 0.00537 2.32294 R16 5.89234 0.00046 0.01760 0.05700 0.07453 5.96687 R17 2.55070 0.00168 0.00059 0.00300 0.00360 2.55430 R18 2.05226 -0.00160 0.00085 -0.00238 -0.00154 2.05072 R19 2.84388 0.00038 -0.00183 -0.00049 -0.00234 2.84153 R20 2.77124 0.00043 -0.00188 -0.00159 -0.00343 2.76781 R21 2.05579 -0.00170 0.00117 -0.00247 -0.00130 2.05449 R22 2.55070 0.00168 0.00059 0.00300 0.00360 2.55430 R23 2.05579 -0.00170 0.00117 -0.00247 -0.00130 2.05449 R24 2.05226 -0.00160 0.00085 -0.00238 -0.00154 2.05072 R25 2.84388 0.00038 -0.00183 -0.00049 -0.00234 2.84153 R26 2.08019 -0.00009 -0.00190 -0.00136 -0.00326 2.07693 R27 2.08189 0.00100 0.00038 0.00261 0.00299 2.08488 A1 2.14262 0.00000 -0.00099 0.00003 -0.00099 2.14163 A2 2.02429 -0.00023 0.00206 0.00062 0.00290 2.02719 A3 1.94778 -0.00041 -0.00511 -0.01658 -0.02165 1.92614 A4 2.11621 0.00023 -0.00108 -0.00055 -0.00185 2.11436 A5 2.14262 0.00000 -0.00099 0.00003 -0.00098 2.14163 A6 2.11621 0.00023 -0.00108 -0.00055 -0.00185 2.11436 A7 2.02429 -0.00023 0.00206 0.00062 0.00290 2.02719 A8 1.94781 -0.00041 -0.00511 -0.01658 -0.02164 1.92617 A9 2.04637 -0.00026 0.00340 0.00268 0.00579 2.05216 A10 2.11067 0.00031 -0.00145 -0.00092 -0.00239 2.10829 A11 2.12611 -0.00005 -0.00195 -0.00162 -0.00340 2.12271 A12 1.51432 -0.00020 -0.00406 -0.00977 -0.01380 1.50052 A13 1.98111 0.00046 0.00592 0.02687 0.03291 2.01402 A14 2.02428 -0.00015 0.00229 0.00141 0.00383 2.02811 A15 2.11806 0.00004 -0.00111 -0.00079 -0.00220 2.11586 A16 2.14028 0.00012 -0.00121 -0.00035 -0.00143 2.13885 A17 2.14028 0.00012 -0.00121 -0.00035 -0.00143 2.13885 A18 2.11806 0.00004 -0.00111 -0.00080 -0.00220 2.11586 A19 2.02427 -0.00015 0.00229 0.00141 0.00383 2.02811 A20 2.04637 -0.00026 0.00340 0.00268 0.00579 2.05216 A21 2.11068 0.00031 -0.00145 -0.00092 -0.00239 2.10829 A22 2.12611 -0.00005 -0.00195 -0.00162 -0.00340 2.12271 A23 1.51435 -0.00020 -0.00406 -0.00977 -0.01380 1.50055 A24 1.98105 0.00046 0.00592 0.02687 0.03291 2.01396 A25 2.21542 0.00008 -0.00364 -0.00467 -0.00830 2.20712 A26 1.89992 0.00029 0.00007 0.00185 0.00169 1.90161 A27 2.16775 -0.00037 0.00369 0.00251 0.00620 2.17395 A28 1.90940 -0.00024 -0.00012 -0.00114 -0.00136 1.90803 A29 2.20183 0.00023 -0.00293 -0.00293 -0.00582 2.19601 A30 2.17195 0.00001 0.00306 0.00409 0.00719 2.17914 A31 1.90940 -0.00024 -0.00012 -0.00114 -0.00137 1.90803 A32 2.17195 0.00001 0.00306 0.00409 0.00719 2.17914 A33 2.20183 0.00023 -0.00293 -0.00293 -0.00582 2.19601 A34 2.21542 0.00008 -0.00364 -0.00467 -0.00830 2.20712 A35 1.89992 0.00029 0.00007 0.00185 0.00169 1.90161 A36 2.16775 -0.00037 0.00369 0.00251 0.00620 2.17395 A37 1.80589 -0.00012 0.00045 -0.00246 -0.00224 1.80365 A38 1.99119 -0.00039 0.00082 -0.00884 -0.00800 1.98319 A39 1.92454 0.00039 -0.00129 0.00866 0.00739 1.93193 A40 1.99119 -0.00040 0.00082 -0.00884 -0.00801 1.98318 A41 1.92454 0.00040 -0.00129 0.00867 0.00740 1.93194 A42 1.82849 0.00017 0.00031 0.00391 0.00424 1.83273 A43 0.84051 -0.00037 -0.00252 -0.00946 -0.01193 0.82858 A44 2.57419 0.00043 0.00144 0.00496 0.00637 2.58056 A45 0.84052 -0.00037 -0.00252 -0.00946 -0.01192 0.82859 A46 2.57413 0.00043 0.00144 0.00496 0.00637 2.58050 A47 0.96361 -0.00027 -0.00448 -0.01152 -0.01594 0.94767 A48 2.08699 0.00061 0.00290 0.01047 0.01331 2.10030 A49 2.08705 0.00061 0.00290 0.01047 0.01331 2.10036 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12887 0.00026 -0.00103 0.01015 0.00910 3.13797 D3 -3.12888 -0.00026 0.00103 -0.01014 -0.00910 -3.13797 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.05416 -0.00047 -0.01214 -0.02930 -0.04151 -3.09567 D6 0.09570 -0.00092 -0.00883 -0.04846 -0.05727 0.03843 D7 0.07554 -0.00023 -0.01312 -0.01982 -0.03301 0.04253 D8 -3.05779 -0.00068 -0.00981 -0.03897 -0.04876 -3.10655 D9 2.65269 -0.00002 -0.00012 0.00131 0.00132 2.65400 D10 -2.23285 0.00018 0.00017 0.00198 0.00224 -2.23061 D11 -0.07554 0.00023 0.01312 0.01981 0.03301 -0.04253 D12 3.05780 0.00068 0.00981 0.03897 0.04876 3.10656 D13 3.05416 0.00047 0.01214 0.02930 0.04151 3.09567 D14 -0.09569 0.00092 0.00883 0.04846 0.05727 -0.03843 D15 -2.65268 0.00002 0.00012 -0.00131 -0.00132 -2.65400 D16 2.23263 -0.00018 -0.00016 -0.00198 -0.00224 2.23039 D17 -3.10132 0.00010 -0.01413 -0.01191 -0.02616 -3.12748 D18 0.07562 -0.00024 -0.01313 -0.01985 -0.03306 0.04257 D19 0.04861 -0.00036 -0.01079 -0.03125 -0.04206 0.00656 D20 -3.05763 -0.00070 -0.00980 -0.03919 -0.04895 -3.10659 D21 2.06956 0.00005 -0.00686 -0.00584 -0.01249 2.05707 D22 -1.03668 -0.00028 -0.00586 -0.01378 -0.01939 -1.05607 D23 1.59309 -0.00001 0.00447 0.00644 0.01087 1.60397 D24 0.97812 0.00010 0.00445 0.00835 0.01268 0.99081 D25 -0.89405 -0.00023 0.00403 0.00513 0.00917 -0.88488 D26 -2.53543 -0.00006 0.00170 0.00581 0.00747 -2.52795 D27 3.13279 0.00006 0.00169 0.00772 0.00929 -3.14111 D28 1.26061 -0.00028 0.00126 0.00450 0.00577 1.26638 D29 3.10386 0.00036 -0.00100 0.00851 0.00744 3.11130 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 -3.10386 -0.00036 0.00100 -0.00851 -0.00744 -3.11131 D33 -0.07562 0.00024 0.01313 0.01985 0.03305 -0.04257 D34 3.05763 0.00070 0.00980 0.03919 0.04895 3.10658 D35 1.03673 0.00028 0.00586 0.01378 0.01938 1.05612 D36 3.10132 -0.00010 0.01413 0.01191 0.02616 3.12748 D37 -0.04861 0.00036 0.01080 0.03125 0.04206 -0.00656 D38 -2.06951 -0.00005 0.00686 0.00584 0.01249 -2.05702 D39 -1.59307 0.00001 -0.00447 -0.00644 -0.01087 -1.60394 D40 -0.97812 -0.00010 -0.00445 -0.00835 -0.01268 -0.99080 D41 0.89394 0.00023 -0.00402 -0.00513 -0.00916 0.88478 D42 2.53545 0.00006 -0.00170 -0.00582 -0.00748 2.52797 D43 -3.13278 -0.00006 -0.00169 -0.00772 -0.00929 3.14111 D44 -1.26072 0.00028 -0.00126 -0.00450 -0.00577 -1.26649 D45 -3.14024 -0.00016 -0.00033 -0.00350 -0.00388 3.13907 D46 -0.00226 -0.00007 -0.00214 0.00394 0.00176 -0.00049 D47 -0.01319 -0.00044 0.00509 -0.02756 -0.02247 -0.03566 D48 3.12479 -0.00034 0.00329 -0.02012 -0.01683 3.10796 D49 0.02008 0.00067 -0.00774 0.04198 0.03421 0.05429 D50 2.19345 -0.00015 -0.00592 0.02391 0.01802 2.21147 D51 -2.03793 0.00009 -0.00588 0.02919 0.02332 -2.01461 D52 -3.13557 0.00041 -0.00269 0.01865 0.01591 -3.11966 D53 -0.96220 -0.00041 -0.00086 0.00059 -0.00028 -0.96248 D54 1.08960 -0.00017 -0.00083 0.00587 0.00502 1.09462 D55 0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00001 D56 3.13805 0.00009 -0.00175 0.00727 0.00555 -3.13958 D57 -3.13804 -0.00009 0.00176 -0.00729 -0.00557 3.13957 D58 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D59 3.14022 0.00016 0.00033 0.00353 0.00391 -3.13906 D60 0.01317 0.00044 -0.00510 0.02760 0.02251 0.03568 D61 0.00226 0.00007 0.00214 -0.00394 -0.00177 0.00049 D62 -3.12479 0.00034 -0.00329 0.02013 0.01683 -3.10795 D63 -0.02007 -0.00067 0.00774 -0.04199 -0.03422 -0.05430 D64 -2.19345 0.00015 0.00592 -0.02393 -0.01804 -2.21148 D65 2.03794 -0.00009 0.00589 -0.02921 -0.02335 2.01460 D66 3.13558 -0.00041 0.00269 -0.01866 -0.01591 3.11967 D67 0.96220 0.00041 0.00086 -0.00059 0.00028 0.96248 D68 -1.08959 0.00017 0.00083 -0.00587 -0.00503 -1.09462 D69 -1.47768 0.00035 -0.00169 0.00888 0.00721 -1.47048 D70 -0.59280 0.00041 -0.00013 0.00769 0.00757 -0.58523 D71 -0.47339 0.00043 -0.00256 0.00509 0.00256 -0.47083 D72 -1.59723 0.00033 0.00075 0.01148 0.01222 -1.58500 D73 0.59301 -0.00041 0.00014 -0.00771 -0.00758 0.58542 D74 1.47790 -0.00035 0.00170 -0.00891 -0.00722 1.47068 D75 1.59730 -0.00033 -0.00074 -0.01150 -0.01223 1.58507 D76 0.47347 -0.00043 0.00258 -0.00511 -0.00257 0.47090 D77 2.69925 -0.00003 -0.00077 0.00059 -0.00019 2.69907 D78 -2.69905 0.00003 0.00078 -0.00061 0.00018 -2.69887 D79 -2.57964 0.00005 -0.00165 -0.00320 -0.00483 -2.58447 D80 2.57971 -0.00005 0.00166 0.00319 0.00483 2.58454 Item Value Threshold Converged? Maximum Force 0.001698 0.000450 NO RMS Force 0.000522 0.000300 NO Maximum Displacement 0.128773 0.001800 NO RMS Displacement 0.024544 0.001200 NO Predicted change in Energy=-3.467309D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.243048 0.671804 0.504182 2 1 0 -2.846174 1.258142 1.190377 3 6 0 -2.242593 -0.673363 0.504149 4 1 0 -2.845322 -1.260143 1.190314 5 6 0 -1.406652 -1.441286 -0.453912 6 6 0 -0.617630 -0.673436 -1.443613 7 1 0 -0.026089 -1.256651 -2.140747 8 6 0 -0.618086 0.673073 -1.443580 9 1 0 -0.026938 1.256723 -2.140683 10 6 0 -1.407625 1.440339 -0.453840 11 8 0 -1.383052 -2.669948 -0.424255 12 8 0 -1.384852 2.669016 -0.424119 13 6 0 1.998609 -1.178908 0.901228 14 6 0 2.804099 -0.731415 -0.087696 15 6 0 2.803661 0.733248 -0.087683 16 6 0 1.997892 1.180243 0.901238 17 1 0 1.795258 -2.215989 1.147728 18 1 0 3.366367 -1.352579 -0.780507 19 1 0 3.365557 1.354759 -0.780486 20 1 0 1.793912 2.217197 1.147749 21 6 0 1.449452 0.000497 1.655197 22 1 0 0.353355 0.000169 1.735879 23 1 0 1.812600 0.000601 2.696991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085549 0.000000 3 C 1.345167 2.136803 0.000000 4 H 2.136804 2.518285 1.085549 0.000000 5 C 2.466303 3.473157 1.485390 2.192274 0.000000 6 C 2.871508 3.954150 2.536588 3.499201 1.480424 7 H 3.953415 5.037206 3.499798 4.363950 2.187569 8 C 2.536588 3.499201 2.871508 3.954150 2.464100 9 H 3.499798 4.363949 3.953415 5.037206 3.468149 10 C 1.485390 2.192275 2.466303 3.473157 2.881625 11 O 3.573359 4.491954 2.363704 2.594729 1.229247 12 O 2.363704 2.594730 3.573359 4.491955 4.110467 13 C 4.644828 5.430906 4.289643 4.853229 3.674377 14 C 5.271910 6.125144 5.081609 5.816255 4.285843 15 C 5.081668 5.816321 5.271954 6.125186 4.752837 16 C 4.289724 4.853313 4.644916 5.431001 4.505525 17 H 5.006138 5.797784 4.370141 4.738190 3.663011 18 H 6.100335 7.021105 5.794144 6.517496 4.785002 19 H 5.794242 6.517610 6.100402 7.021167 5.540622 20 H 4.370294 4.738355 5.006289 5.797948 5.117952 21 C 3.925562 4.500015 3.925582 4.500046 3.832024 22 H 2.951182 3.480956 2.951228 3.481028 3.157625 23 H 4.659098 5.055242 4.659117 5.055273 4.729779 6 7 8 9 10 6 C 0.000000 7 H 1.084461 0.000000 8 C 1.346509 2.135495 0.000000 9 H 2.135495 2.513374 1.084461 0.000000 10 C 2.464100 3.468148 1.480423 2.187567 0.000000 11 O 2.368759 2.604823 3.577707 4.494877 4.110467 12 O 3.577706 4.494875 2.368758 2.604821 1.229247 13 C 3.549435 3.655004 3.971782 4.391852 4.505451 14 C 3.681047 3.535655 3.939843 4.022713 4.752809 15 C 3.939866 4.022717 3.681092 3.535693 4.285905 16 C 3.971826 4.391881 3.549469 3.655006 3.674429 17 H 3.862195 3.879653 4.570098 5.117986 5.117834 18 H 4.095507 3.656257 4.518717 4.491442 5.540587 19 H 4.518749 4.491440 4.095583 3.656333 4.785111 20 H 4.570170 5.118030 3.862259 3.879664 3.663118 21 C 3.785450 4.262256 3.785431 4.262221 3.831980 22 H 3.392008 4.092896 3.391969 4.092833 3.157532 23 H 4.848189 5.325895 4.848173 5.325864 4.729739 11 12 13 14 15 11 O 0.000000 12 O 5.338964 0.000000 13 C 3.926288 5.292529 0.000000 14 C 4.626383 5.405869 1.351678 0.000000 15 C 5.405885 4.626449 2.298346 1.464663 0.000000 16 C 5.292606 3.926318 2.359151 2.298346 1.351678 17 H 3.574755 6.037142 1.085196 2.178988 3.352778 18 H 4.941595 6.234927 2.174662 1.087188 2.268770 19 H 6.234938 4.941725 3.334093 2.268770 1.087188 20 H 6.037259 3.574836 3.411189 3.352778 2.178989 21 C 4.413443 4.413369 1.503675 2.325605 2.325605 22 H 3.848482 3.848337 2.189458 3.141144 3.141144 23 H 5.204440 5.204370 2.156526 3.045225 3.045223 16 17 18 19 20 16 C 0.000000 17 H 3.411189 0.000000 18 H 3.334093 2.632859 0.000000 19 H 2.174662 4.351332 2.707338 0.000000 20 H 1.085196 4.433187 4.351332 2.632861 0.000000 21 C 1.503675 2.299982 3.382015 3.382015 2.299982 22 H 2.189453 2.708573 4.152152 4.152152 2.708564 23 H 2.156529 2.704401 4.042063 4.042061 2.704404 21 22 23 21 C 0.000000 22 H 1.099063 0.000000 23 H 1.103273 1.747322 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.111034 -0.672607 -0.905378 2 1 0 -2.580420 -1.259174 -1.688981 3 6 0 -2.111049 0.672560 -0.905384 4 1 0 -2.580448 1.259111 -1.688990 5 6 0 -1.461719 1.440801 0.187575 6 6 0 -0.863720 0.673254 1.303337 7 1 0 -0.407700 1.256694 2.095612 8 6 0 -0.863705 -0.673255 1.303342 9 1 0 -0.407670 -1.256680 2.095620 10 6 0 -1.461684 -1.440824 0.187586 11 8 0 -1.433578 2.669471 0.162548 12 8 0 -1.433510 -2.669493 0.162565 13 6 0 2.132098 1.179580 -0.531656 14 6 0 2.746327 0.732396 0.586281 15 6 0 2.746396 -0.732268 0.586320 16 6 0 2.132196 -1.179571 -0.531584 17 1 0 1.976149 2.216583 -0.810860 18 1 0 3.174319 1.353774 1.369025 19 1 0 3.174445 -1.353564 1.369099 20 1 0 1.976335 -2.216604 -0.810728 21 6 0 1.728214 -0.000037 -1.372143 22 1 0 0.664604 -0.000095 -1.649043 23 1 0 2.273168 -0.000041 -2.331433 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0243876 0.6803725 0.5151801 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 724.2739942691 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= 215 RedAO= T EigKep= 5.78D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Trans_states_complab\exo_reactants_B3LYP_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.002199 0.000001 Ang= -0.25 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. 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) = -575.553658585 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0094 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 -0.000364546 -0.003534890 -0.000307216 2 1 0.000047152 0.000701628 0.000468746 3 6 -0.000366822 0.003534576 -0.000307126 4 1 0.000047588 -0.000701515 0.000468719 5 6 -0.001205709 -0.007423283 0.000091259 6 6 0.001096985 0.003909166 0.000488013 7 1 -0.000044132 -0.000731648 -0.000482457 8 6 0.001099921 -0.003908548 0.000487819 9 1 -0.000044676 0.000731603 -0.000482566 10 6 -0.001210839 0.007422824 0.000091738 11 8 -0.000162574 0.004151806 -0.000512614 12 8 -0.000159952 -0.004151970 -0.000512775 13 6 0.001951129 -0.001917029 -0.000415764 14 6 0.000009503 -0.002368466 -0.000899588 15 6 0.000006301 0.002368641 -0.000901194 16 6 0.001951434 0.001918098 -0.000414655 17 1 -0.000116457 0.001174445 0.000585699 18 1 -0.000576160 0.001259299 0.000412169 19 1 -0.000575561 -0.001259740 0.000412124 20 1 -0.000115621 -0.001174592 0.000585689 21 6 -0.001636083 -0.000000256 0.002681130 22 1 0.000295761 -0.000000481 -0.001084810 23 1 0.000073359 0.000000330 -0.000452340 ------------------------------------------------------------------- Cartesian Forces: Max 0.007423283 RMS 0.001930675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004165406 RMS 0.000686529 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 2 3 4 DE= -3.41D-04 DEPred=-3.47D-04 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 2.48D-01 DXNew= 1.3224D+00 7.4330D-01 Trust test= 9.84D-01 RLast= 2.48D-01 DXMaxT set to 7.86D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00457 0.01063 0.01204 0.01225 Eigenvalues --- 0.01275 0.01506 0.01614 0.01781 0.01787 Eigenvalues --- 0.01818 0.01829 0.01948 0.02122 0.02198 Eigenvalues --- 0.02298 0.03208 0.03227 0.03897 0.04548 Eigenvalues --- 0.04777 0.05884 0.06981 0.07092 0.08126 Eigenvalues --- 0.08310 0.09798 0.09985 0.10942 0.15986 Eigenvalues --- 0.15989 0.15992 0.16000 0.16015 0.16598 Eigenvalues --- 0.17868 0.18280 0.19229 0.20015 0.21989 Eigenvalues --- 0.27963 0.28754 0.29054 0.30101 0.30526 Eigenvalues --- 0.31631 0.33111 0.33750 0.34436 0.34436 Eigenvalues --- 0.34459 0.34734 0.35145 0.36658 0.36785 Eigenvalues --- 0.36792 0.39499 0.48227 0.49589 0.54534 Eigenvalues --- 0.55950 1.00294 1.07012 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.19057924D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.87344 0.40934 -0.28278 Iteration 1 RMS(Cart)= 0.01706343 RMS(Int)= 0.00017909 Iteration 2 RMS(Cart)= 0.00017569 RMS(Int)= 0.00011981 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05139 0.00065 -0.00095 0.00161 0.00065 2.05204 R2 2.54200 -0.00158 0.00112 -0.00094 0.00008 2.54208 R3 2.80698 0.00082 -0.00204 0.00060 -0.00152 2.80546 R4 5.57693 0.00032 -0.00049 0.03670 0.03637 5.61329 R5 2.05139 0.00065 -0.00095 0.00161 0.00065 2.05204 R6 2.80698 0.00082 -0.00204 0.00060 -0.00152 2.80546 R7 5.57701 0.00032 -0.00049 0.03670 0.03637 5.61338 R8 2.79760 0.00140 -0.00227 0.00172 -0.00052 2.79708 R9 2.32294 -0.00417 0.00251 -0.00188 0.00063 2.32357 R10 5.96705 0.00047 0.01130 0.05310 0.06428 6.03132 R11 2.04934 0.00068 -0.00087 0.00156 0.00070 2.05003 R12 2.54453 -0.00156 0.00132 -0.00137 0.00002 2.54455 R13 2.04934 0.00068 -0.00087 0.00156 0.00070 2.05003 R14 2.79759 0.00140 -0.00227 0.00172 -0.00052 2.79707 R15 2.32294 -0.00417 0.00251 -0.00188 0.00063 2.32357 R16 5.96687 0.00047 0.01129 0.05310 0.06428 6.03115 R17 2.55430 0.00007 0.00024 0.00086 0.00111 2.55541 R18 2.05072 -0.00097 0.00119 -0.00250 -0.00130 2.04942 R19 2.84153 0.00109 -0.00185 0.00273 0.00086 2.84239 R20 2.76781 0.00126 -0.00177 0.00211 0.00036 2.76818 R21 2.05449 -0.00128 0.00154 -0.00332 -0.00178 2.05270 R22 2.55430 0.00007 0.00024 0.00086 0.00111 2.55541 R23 2.05449 -0.00128 0.00154 -0.00332 -0.00178 2.05270 R24 2.05072 -0.00097 0.00119 -0.00250 -0.00131 2.04942 R25 2.84153 0.00109 -0.00185 0.00273 0.00086 2.84239 R26 2.07693 0.00085 -0.00182 0.00227 0.00045 2.07738 R27 2.08488 -0.00040 0.00007 -0.00041 -0.00034 2.08455 A1 2.14163 0.00009 -0.00104 0.00128 0.00025 2.14188 A2 2.02719 -0.00058 0.00206 -0.00310 -0.00070 2.02649 A3 1.92614 0.00003 -0.00328 -0.01046 -0.01372 1.91241 A4 2.11436 0.00050 -0.00103 0.00183 0.00045 2.11481 A5 2.14163 0.00009 -0.00104 0.00128 0.00025 2.14188 A6 2.11436 0.00050 -0.00103 0.00183 0.00045 2.11481 A7 2.02719 -0.00058 0.00206 -0.00310 -0.00070 2.02649 A8 1.92617 0.00003 -0.00328 -0.01046 -0.01372 1.91245 A9 2.05216 -0.00085 0.00327 -0.00277 0.00005 2.05221 A10 2.10829 0.00056 -0.00141 0.00186 0.00067 2.10896 A11 2.12271 0.00030 -0.00187 0.00088 -0.00070 2.12201 A12 1.50052 -0.00064 -0.00304 -0.00946 -0.01241 1.48810 A13 2.01402 0.00030 0.00280 0.01596 0.01883 2.03285 A14 2.02811 -0.00062 0.00221 -0.00276 -0.00038 2.02773 A15 2.11586 0.00037 -0.00103 0.00168 0.00025 2.11611 A16 2.13885 0.00026 -0.00124 0.00147 0.00040 2.13925 A17 2.13885 0.00026 -0.00124 0.00147 0.00040 2.13925 A18 2.11586 0.00037 -0.00103 0.00168 0.00025 2.11611 A19 2.02811 -0.00062 0.00221 -0.00276 -0.00038 2.02773 A20 2.05216 -0.00085 0.00327 -0.00277 0.00005 2.05221 A21 2.10829 0.00056 -0.00141 0.00186 0.00067 2.10896 A22 2.12271 0.00030 -0.00187 0.00088 -0.00070 2.12201 A23 1.50055 -0.00065 -0.00304 -0.00947 -0.01242 1.48813 A24 2.01396 0.00030 0.00280 0.01596 0.01883 2.03279 A25 2.20712 0.00088 -0.00323 0.00230 -0.00091 2.20620 A26 1.90161 0.00002 -0.00013 0.00091 0.00072 1.90233 A27 2.17395 -0.00088 0.00356 -0.00303 0.00054 2.17449 A28 1.90803 0.00005 0.00003 0.00001 0.00002 1.90805 A29 2.19601 0.00063 -0.00272 0.00159 -0.00113 2.19488 A30 2.17914 -0.00069 0.00269 -0.00159 0.00110 2.18024 A31 1.90803 0.00005 0.00003 0.00000 0.00002 1.90805 A32 2.17914 -0.00069 0.00269 -0.00159 0.00110 2.18024 A33 2.19601 0.00064 -0.00272 0.00159 -0.00113 2.19489 A34 2.20712 0.00088 -0.00323 0.00230 -0.00091 2.20620 A35 1.90161 0.00002 -0.00013 0.00091 0.00072 1.90233 A36 2.17395 -0.00088 0.00356 -0.00303 0.00054 2.17449 A37 1.80365 -0.00009 0.00081 -0.00090 -0.00009 1.80356 A38 1.98319 0.00005 0.00198 -0.00372 -0.00172 1.98147 A39 1.93193 -0.00023 -0.00245 0.00234 -0.00009 1.93184 A40 1.98318 0.00005 0.00198 -0.00372 -0.00172 1.98146 A41 1.93194 -0.00023 -0.00245 0.00234 -0.00009 1.93185 A42 1.83273 0.00041 -0.00017 0.00378 0.00358 1.83631 A43 0.82858 -0.00006 -0.00145 -0.00667 -0.00812 0.82047 A44 2.58056 0.00025 0.00089 0.00326 0.00412 2.58467 A45 0.82859 -0.00006 -0.00145 -0.00667 -0.00812 0.82048 A46 2.58050 0.00025 0.00089 0.00326 0.00412 2.58461 A47 0.94767 0.00023 -0.00326 -0.00754 -0.01079 0.93688 A48 2.10030 0.00017 0.00173 0.00727 0.00898 2.10928 A49 2.10036 0.00017 0.00173 0.00727 0.00898 2.10934 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13797 0.00003 -0.00237 0.00146 -0.00094 3.13704 D3 -3.13797 -0.00003 0.00237 -0.00146 0.00094 -3.13704 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.09567 -0.00040 -0.00904 -0.02094 -0.03004 -3.12571 D6 0.03843 -0.00022 -0.00316 -0.02474 -0.02785 0.01058 D7 0.04253 -0.00037 -0.01127 -0.01956 -0.03091 0.01162 D8 -3.10655 -0.00019 -0.00538 -0.02336 -0.02873 -3.13528 D9 2.65400 0.00009 -0.00031 0.00189 0.00175 2.65576 D10 -2.23061 0.00007 -0.00009 0.00237 0.00242 -2.22818 D11 -0.04253 0.00037 0.01127 0.01956 0.03091 -0.01162 D12 3.10656 0.00019 0.00538 0.02336 0.02873 3.13529 D13 3.09567 0.00040 0.00904 0.02093 0.03004 3.12571 D14 -0.03843 0.00022 0.00316 0.02474 0.02785 -0.01057 D15 -2.65400 -0.00009 0.00031 -0.00189 -0.00175 -2.65575 D16 2.23039 -0.00007 0.00009 -0.00237 -0.00242 2.22797 D17 -3.12748 -0.00003 -0.01333 -0.00425 -0.01771 3.13800 D18 0.04257 -0.00037 -0.01129 -0.01958 -0.03094 0.01162 D19 0.00656 0.00015 -0.00739 -0.00808 -0.01550 -0.00895 D20 -3.10659 -0.00019 -0.00534 -0.02341 -0.02874 -3.13532 D21 2.05707 0.00016 -0.00650 0.00504 -0.00125 2.05582 D22 -1.05607 -0.00019 -0.00445 -0.01029 -0.01448 -1.07055 D23 1.60397 -0.00007 0.00388 0.00270 0.00656 1.61052 D24 0.99081 -0.00009 0.00364 0.00438 0.00793 0.99874 D25 -0.88488 -0.00030 0.00358 0.00205 0.00567 -0.87921 D26 -2.52795 -0.00001 0.00106 0.00239 0.00343 -2.52452 D27 -3.14111 -0.00002 0.00081 0.00407 0.00480 -3.13631 D28 1.26638 -0.00024 0.00076 0.00174 0.00255 1.26893 D29 3.11130 0.00035 -0.00212 0.01625 0.01408 3.12538 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 -3.11131 -0.00035 0.00212 -0.01625 -0.01408 -3.12538 D33 -0.04257 0.00037 0.01129 0.01958 0.03094 -0.01163 D34 3.10658 0.00019 0.00534 0.02341 0.02873 3.13531 D35 1.05612 0.00019 0.00445 0.01029 0.01448 1.07060 D36 3.12748 0.00003 0.01333 0.00425 0.01771 -3.13800 D37 -0.00656 -0.00015 0.00739 0.00808 0.01550 0.00895 D38 -2.05702 -0.00016 0.00650 -0.00504 0.00125 -2.05577 D39 -1.60394 0.00007 -0.00388 -0.00270 -0.00656 -1.61050 D40 -0.99080 0.00009 -0.00364 -0.00438 -0.00793 -0.99873 D41 0.88478 0.00030 -0.00358 -0.00205 -0.00567 0.87910 D42 2.52797 0.00001 -0.00106 -0.00239 -0.00343 2.52454 D43 3.14111 0.00002 -0.00081 -0.00407 -0.00481 3.13631 D44 -1.26649 0.00024 -0.00075 -0.00174 -0.00255 -1.26904 D45 3.13907 0.00007 0.00010 0.00322 0.00340 -3.14072 D46 -0.00049 0.00000 -0.00274 -0.00113 -0.00381 -0.00430 D47 -0.03566 0.00045 0.00884 0.00916 0.01802 -0.01765 D48 3.10796 0.00038 0.00600 0.00482 0.01081 3.11877 D49 0.05429 -0.00069 -0.01345 -0.01399 -0.02744 0.02685 D50 2.21147 -0.00065 -0.00925 -0.02133 -0.03060 2.18087 D51 -2.01461 -0.00026 -0.00988 -0.01734 -0.02724 -2.04184 D52 -3.11966 -0.00028 -0.00518 -0.00806 -0.01318 -3.13285 D53 -0.96248 -0.00024 -0.00098 -0.01540 -0.01634 -0.97883 D54 1.09462 0.00015 -0.00161 -0.01141 -0.01298 1.08164 D55 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D56 -3.13958 -0.00007 -0.00276 -0.00430 -0.00712 3.13648 D57 3.13957 0.00007 0.00277 0.00431 0.00714 -3.13647 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -3.13906 -0.00007 -0.00011 -0.00322 -0.00340 3.14072 D60 0.03568 -0.00045 -0.00885 -0.00917 -0.01804 0.01764 D61 0.00049 0.00000 0.00274 0.00113 0.00381 0.00430 D62 -3.10795 -0.00038 -0.00600 -0.00482 -0.01082 -3.11878 D63 -0.05430 0.00069 0.01345 0.01399 0.02745 -0.02685 D64 -2.21148 0.00066 0.00925 0.02133 0.03061 -2.18087 D65 2.01460 0.00026 0.00989 0.01734 0.02724 2.04184 D66 3.11967 0.00028 0.00518 0.00806 0.01318 3.13284 D67 0.96248 0.00024 0.00098 0.01540 0.01634 0.97882 D68 -1.09462 -0.00015 0.00161 0.01141 0.01297 -1.08165 D69 -1.47048 0.00015 -0.00290 0.00411 0.00124 -1.46923 D70 -0.58523 -0.00011 -0.00111 0.00244 0.00135 -0.58387 D71 -0.47083 0.00022 -0.00334 0.00135 -0.00198 -0.47281 D72 -1.58500 -0.00018 -0.00066 0.00520 0.00458 -1.58042 D73 0.58542 0.00011 0.00112 -0.00245 -0.00135 0.58407 D74 1.47068 -0.00015 0.00291 -0.00413 -0.00125 1.46943 D75 1.58507 0.00018 0.00068 -0.00522 -0.00458 1.58049 D76 0.47090 -0.00022 0.00336 -0.00136 0.00198 0.47288 D77 2.69907 0.00013 -0.00089 0.00083 -0.00005 2.69901 D78 -2.69887 -0.00013 0.00090 -0.00084 0.00005 -2.69881 D79 -2.58447 0.00020 -0.00133 -0.00193 -0.00328 -2.58775 D80 2.58454 -0.00020 0.00135 0.00192 0.00328 2.58782 Item Value Threshold Converged? Maximum Force 0.004165 0.000450 NO RMS Force 0.000687 0.000300 NO Maximum Displacement 0.071594 0.001800 NO RMS Displacement 0.017069 0.001200 NO Predicted change in Energy=-2.158506D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.243668 0.671826 0.500312 2 1 0 -2.837623 1.258580 1.194650 3 6 0 -2.243214 -0.673384 0.500279 4 1 0 -2.836774 -1.260574 1.194587 5 6 0 -1.421787 -1.441466 -0.468895 6 6 0 -0.615660 -0.673441 -1.444158 7 1 0 -0.021557 -1.257215 -2.139216 8 6 0 -0.616115 0.673079 -1.444125 9 1 0 -0.022406 1.257289 -2.139153 10 6 0 -1.422759 1.440510 -0.468823 11 8 0 -1.420939 -2.671005 -0.459139 12 8 0 -1.422737 2.670050 -0.459001 13 6 0 2.016171 -1.179216 0.918750 14 6 0 2.797099 -0.731513 -0.090374 15 6 0 2.796653 0.733342 -0.090368 16 6 0 2.015455 1.180561 0.918762 17 1 0 1.822093 -2.215935 1.171142 18 1 0 3.346055 -1.353119 -0.791929 19 1 0 3.345230 1.355287 -0.791919 20 1 0 1.820746 2.217158 1.171163 21 6 0 1.464871 0.000501 1.671569 22 1 0 0.368077 0.000172 1.745744 23 1 0 1.825488 0.000603 2.714053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085895 0.000000 3 C 1.345210 2.137278 0.000000 4 H 2.137279 2.519154 1.085895 0.000000 5 C 2.465938 3.473071 1.484584 2.191365 0.000000 6 C 2.870734 3.953876 2.535699 3.498721 1.480149 7 H 3.952984 5.037272 3.499079 4.363450 2.187364 8 C 2.535698 3.498720 2.870736 3.953877 2.464038 9 H 3.499078 4.363449 3.952985 5.037273 3.468617 10 C 1.484584 2.191365 2.465939 3.473072 2.881976 11 O 3.573786 4.492622 2.363707 2.593976 1.229579 12 O 2.363707 2.593976 3.573787 4.492623 4.111528 13 C 4.663441 5.438593 4.309681 4.861458 3.716704 14 C 5.265701 6.112434 5.075136 5.802719 4.294916 15 C 5.075187 5.802777 5.265739 6.112472 4.761125 16 C 4.309761 4.861540 4.663529 5.438689 4.540402 17 H 5.031857 5.812552 4.399573 4.755871 3.716488 18 H 6.084019 7.000382 5.776831 6.494781 4.779589 19 H 5.776916 6.494881 6.084077 7.000436 5.536300 20 H 4.399722 4.756031 5.032007 5.812716 5.156485 21 C 3.946617 4.507957 3.946637 4.507990 3.872164 22 H 2.970426 3.487665 2.970472 3.487739 3.191639 23 H 4.680729 5.063171 4.680747 5.063203 4.770274 6 7 8 9 10 6 C 0.000000 7 H 1.084830 0.000000 8 C 1.346520 2.136044 0.000000 9 H 2.136045 2.514504 1.084830 0.000000 10 C 2.464036 3.468616 1.480148 2.187364 0.000000 11 O 2.368333 2.603792 3.577826 4.495536 4.111527 12 O 3.577826 4.495535 2.368332 2.603791 1.229579 13 C 3.572909 3.675538 3.992883 4.409436 4.540326 14 C 3.671923 3.524051 3.931355 4.012784 4.761104 15 C 3.931369 4.012780 3.671959 3.524080 4.294968 16 C 3.992928 4.409466 3.572945 3.675542 3.716757 17 H 3.893805 3.908537 4.596834 5.140381 5.156369 18 H 4.072167 3.628387 4.497736 4.469427 5.536275 19 H 4.497754 4.469410 4.072227 3.628445 4.779683 20 H 4.596905 5.140424 3.893868 3.908548 3.716592 21 C 3.806647 4.279416 3.806628 4.279382 3.872120 22 H 3.405432 4.101920 3.405393 4.101859 3.191547 23 H 4.868701 5.343023 4.868685 5.342994 4.770235 11 12 13 14 15 11 O 0.000000 12 O 5.341055 0.000000 13 C 3.992209 5.342390 0.000000 14 C 4.657194 5.432636 1.352264 0.000000 15 C 5.432647 4.657250 2.298989 1.464855 0.000000 16 C 5.342469 3.992239 2.359777 2.298989 1.352264 17 H 3.658163 6.087621 1.084506 2.178432 3.352522 18 H 4.956995 6.248048 2.173766 1.086244 2.268777 19 H 6.248050 4.957110 3.334141 2.268777 1.086244 20 H 6.087737 3.658241 3.411343 3.352522 2.178432 21 C 4.472668 4.472594 1.504128 2.327041 2.327041 22 H 3.898368 3.898225 2.188856 3.131587 3.131585 23 H 5.267439 5.267370 2.156721 3.056932 3.056934 16 17 18 19 20 16 C 0.000000 17 H 3.411344 0.000000 18 H 3.334140 2.630695 0.000000 19 H 2.173766 4.350538 2.708407 0.000000 20 H 1.084506 4.433093 4.350538 2.630696 0.000000 21 C 1.504128 2.300136 3.382301 3.382302 2.300135 22 H 2.188852 2.712095 4.139992 4.139989 2.712088 23 H 2.156724 2.700671 4.054207 4.054211 2.700676 21 22 23 21 C 0.000000 22 H 1.099300 0.000000 23 H 1.103094 1.749763 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.098790 -0.672628 -0.922756 2 1 0 -2.551213 -1.259608 -1.716441 3 6 0 -2.098807 0.672582 -0.922762 4 1 0 -2.551244 1.259546 -1.716450 5 6 0 -1.474780 1.440977 0.183652 6 6 0 -0.866405 0.673259 1.293306 7 1 0 -0.413972 1.257259 2.087726 8 6 0 -0.866391 -0.673261 1.293311 9 1 0 -0.413943 -1.257245 2.087735 10 6 0 -1.474744 -1.441000 0.183662 11 8 0 -1.472526 2.670516 0.174117 12 8 0 -1.472458 -2.670539 0.174133 13 6 0 2.163029 1.179894 -0.531941 14 6 0 2.740171 0.732491 0.606196 15 6 0 2.740231 -0.732365 0.606240 16 6 0 2.163127 -1.179883 -0.531871 17 1 0 2.019585 2.216537 -0.816451 18 1 0 3.147029 1.354307 1.398494 19 1 0 3.147138 -1.354100 1.398577 20 1 0 2.019767 -2.216556 -0.816319 21 6 0 1.763709 -0.000037 -1.374977 22 1 0 0.700489 -0.000093 -1.654304 23 1 0 2.314132 -0.000039 -2.330933 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0214041 0.6727343 0.5113057 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 722.8742300247 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= 215 RedAO= T EigKep= 5.76D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Trans_states_complab\exo_reactants_B3LYP_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.003093 0.000000 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. 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) = -575.553895719 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 2.0094 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 -0.000636163 -0.003389178 0.000196392 2 1 -0.000052478 0.000506191 0.000178070 3 6 -0.000638326 0.003388730 0.000196395 4 1 -0.000052121 -0.000506180 0.000178091 5 6 -0.000590556 -0.007908409 0.000101233 6 6 0.000820842 0.003862389 -0.000181440 7 1 -0.000073499 -0.000555471 -0.000251465 8 6 0.000823787 -0.003861950 -0.000181638 9 1 -0.000073931 0.000555392 -0.000251544 10 6 -0.000596107 0.007908394 0.000101924 11 8 -0.000041041 0.004583968 -0.000268323 12 8 -0.000038055 -0.004584100 -0.000268625 13 6 0.000796359 -0.000952963 -0.002198502 14 6 -0.000250634 -0.002139742 0.000487078 15 6 -0.000251932 0.002139696 0.000487157 16 6 0.000796001 0.000953315 -0.002198441 17 1 -0.000354253 0.000729321 0.000661221 18 1 -0.000120663 0.000975144 0.000031572 19 1 -0.000120072 -0.000975287 0.000031622 20 1 -0.000353831 -0.000729550 0.000661165 21 6 0.000920391 0.000000391 0.003744419 22 1 0.000404830 -0.000000231 -0.001045915 23 1 -0.000318547 0.000000130 -0.000210446 ------------------------------------------------------------------- Cartesian Forces: Max 0.007908409 RMS 0.001968348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004586101 RMS 0.000685099 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 3 4 5 DE= -2.37D-04 DEPred=-2.16D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 1.3224D+00 5.4321D-01 Trust test= 1.10D+00 RLast= 1.81D-01 DXMaxT set to 7.86D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00348 0.01073 0.01202 0.01224 Eigenvalues --- 0.01261 0.01481 0.01610 0.01786 0.01811 Eigenvalues --- 0.01828 0.01881 0.01930 0.02119 0.02198 Eigenvalues --- 0.02408 0.03203 0.03225 0.03887 0.04779 Eigenvalues --- 0.04823 0.05862 0.07055 0.07379 0.08113 Eigenvalues --- 0.08195 0.09787 0.09939 0.10876 0.15995 Eigenvalues --- 0.15997 0.15998 0.16000 0.16044 0.16585 Eigenvalues --- 0.17826 0.18236 0.18764 0.20066 0.21997 Eigenvalues --- 0.27962 0.28947 0.29016 0.30107 0.30512 Eigenvalues --- 0.32075 0.33130 0.33745 0.34404 0.34436 Eigenvalues --- 0.34459 0.34575 0.34773 0.36658 0.36746 Eigenvalues --- 0.36785 0.38916 0.48031 0.49600 0.54489 Eigenvalues --- 0.56424 1.00294 1.04392 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.05869328D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.21546 -0.91216 -0.78796 0.48466 Iteration 1 RMS(Cart)= 0.02108209 RMS(Int)= 0.00022642 Iteration 2 RMS(Cart)= 0.00026907 RMS(Int)= 0.00012305 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00012305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05204 0.00042 0.00243 -0.00087 0.00155 2.05360 R2 2.54208 -0.00159 -0.00169 -0.00089 -0.00266 2.53942 R3 2.80546 0.00116 0.00097 0.00369 0.00464 2.81010 R4 5.61329 0.00033 0.04997 0.01935 0.06911 5.68240 R5 2.05204 0.00042 0.00243 -0.00087 0.00155 2.05360 R6 2.80546 0.00116 0.00097 0.00369 0.00464 2.81010 R7 5.61338 0.00033 0.04997 0.01935 0.06911 5.68248 R8 2.79708 0.00156 0.00270 0.00312 0.00580 2.80287 R9 2.32357 -0.00459 -0.00307 -0.00216 -0.00523 2.31834 R10 6.03132 0.00040 0.06520 0.03985 0.10530 6.13662 R11 2.05003 0.00042 0.00236 -0.00068 0.00168 2.05171 R12 2.54455 -0.00164 -0.00207 -0.00153 -0.00365 2.54091 R13 2.05003 0.00042 0.00236 -0.00068 0.00168 2.05171 R14 2.79707 0.00156 0.00270 0.00312 0.00580 2.80287 R15 2.32357 -0.00459 -0.00307 -0.00216 -0.00523 2.31834 R16 6.03115 0.00040 0.06521 0.03985 0.10530 6.13645 R17 2.55541 -0.00061 0.00125 -0.00252 -0.00129 2.55412 R18 2.04942 -0.00048 -0.00376 0.00187 -0.00189 2.04752 R19 2.84239 0.00074 0.00402 -0.00076 0.00331 2.84570 R20 2.76818 0.00113 0.00319 0.00018 0.00330 2.77148 R21 2.05270 -0.00064 -0.00492 0.00236 -0.00255 2.05015 R22 2.55541 -0.00061 0.00125 -0.00252 -0.00129 2.55412 R23 2.05270 -0.00064 -0.00492 0.00236 -0.00255 2.05015 R24 2.04942 -0.00048 -0.00376 0.00187 -0.00189 2.04752 R25 2.84239 0.00074 0.00402 -0.00076 0.00331 2.84570 R26 2.07738 0.00064 0.00339 -0.00172 0.00167 2.07904 R27 2.08455 -0.00030 -0.00027 -0.00118 -0.00145 2.08310 A1 2.14188 0.00004 0.00200 -0.00071 0.00132 2.14320 A2 2.02649 -0.00047 -0.00413 0.00061 -0.00372 2.02277 A3 1.91241 0.00010 -0.01293 -0.00276 -0.01570 1.89672 A4 2.11481 0.00043 0.00216 0.00007 0.00238 2.11719 A5 2.14188 0.00004 0.00200 -0.00071 0.00132 2.14320 A6 2.11481 0.00043 0.00216 0.00007 0.00238 2.11719 A7 2.02649 -0.00047 -0.00412 0.00061 -0.00372 2.02277 A8 1.91245 0.00010 -0.01293 -0.00276 -0.01570 1.89675 A9 2.05221 -0.00078 -0.00505 -0.00022 -0.00498 2.04723 A10 2.10896 0.00046 0.00302 0.00102 0.00380 2.11275 A11 2.12201 0.00031 0.00205 -0.00075 0.00119 2.12320 A12 1.48810 -0.00045 -0.01108 -0.00531 -0.01656 1.47154 A13 2.03285 0.00021 0.02093 0.00233 0.02315 2.05600 A14 2.02773 -0.00057 -0.00392 0.00013 -0.00403 2.02369 A15 2.11611 0.00035 0.00187 0.00033 0.00234 2.11845 A16 2.13925 0.00022 0.00249 -0.00046 0.00179 2.14103 A17 2.13925 0.00022 0.00249 -0.00046 0.00179 2.14103 A18 2.11611 0.00035 0.00187 0.00033 0.00234 2.11845 A19 2.02773 -0.00057 -0.00392 0.00013 -0.00403 2.02369 A20 2.05221 -0.00078 -0.00505 -0.00022 -0.00498 2.04723 A21 2.10896 0.00046 0.00302 0.00102 0.00380 2.11275 A22 2.12201 0.00031 0.00206 -0.00075 0.00119 2.12320 A23 1.48813 -0.00045 -0.01108 -0.00531 -0.01656 1.47157 A24 2.03279 0.00021 0.02093 0.00233 0.02315 2.05594 A25 2.20620 0.00099 0.00371 0.00248 0.00616 2.21236 A26 1.90233 -0.00009 0.00124 -0.00053 0.00076 1.90309 A27 2.17449 -0.00090 -0.00491 -0.00194 -0.00689 2.16760 A28 1.90805 0.00009 -0.00015 0.00023 0.00003 1.90808 A29 2.19488 0.00072 0.00279 0.00214 0.00496 2.19984 A30 2.18024 -0.00081 -0.00265 -0.00235 -0.00498 2.17526 A31 1.90805 0.00009 -0.00015 0.00023 0.00003 1.90808 A32 2.18024 -0.00081 -0.00265 -0.00235 -0.00498 2.17526 A33 2.19489 0.00072 0.00279 0.00214 0.00496 2.19984 A34 2.20620 0.00099 0.00371 0.00248 0.00616 2.21236 A35 1.90233 -0.00009 0.00124 -0.00053 0.00076 1.90309 A36 2.17449 -0.00090 -0.00491 -0.00194 -0.00689 2.16760 A37 1.80356 0.00000 -0.00170 0.00047 -0.00147 1.80210 A38 1.98147 -0.00022 -0.00617 -0.00546 -0.01176 1.96971 A39 1.93184 0.00017 0.00473 0.00447 0.00919 1.94104 A40 1.98146 -0.00022 -0.00617 -0.00546 -0.01176 1.96970 A41 1.93185 0.00017 0.00473 0.00447 0.00919 1.94104 A42 1.83631 0.00012 0.00501 0.00189 0.00703 1.84334 A43 0.82047 -0.00001 -0.00840 -0.00423 -0.01245 0.80802 A44 2.58467 0.00029 0.00403 0.00244 0.00648 2.59115 A45 0.82048 -0.00001 -0.00840 -0.00423 -0.01245 0.80803 A46 2.58461 0.00029 0.00403 0.00244 0.00648 2.59109 A47 0.93688 0.00024 -0.00891 -0.00608 -0.01486 0.92202 A48 2.10928 0.00014 0.00910 0.00455 0.01352 2.12280 A49 2.10934 0.00014 0.00910 0.00455 0.01352 2.12286 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13704 0.00000 0.00371 -0.00800 -0.00425 3.13278 D3 -3.13704 0.00000 -0.00370 0.00800 0.00426 -3.13278 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.12571 -0.00012 -0.02460 -0.00971 -0.03420 3.12327 D6 0.01058 -0.00010 -0.03339 0.00129 -0.03217 -0.02159 D7 0.01162 -0.00012 -0.02111 -0.01720 -0.03817 -0.02655 D8 -3.13528 -0.00009 -0.02990 -0.00621 -0.03614 3.11177 D9 2.65576 0.00011 0.00278 0.00054 0.00321 2.65897 D10 -2.22818 0.00005 0.00328 0.00024 0.00341 -2.22477 D11 -0.01162 0.00012 0.02111 0.01720 0.03817 0.02655 D12 3.13529 0.00009 0.02990 0.00621 0.03614 -3.11176 D13 3.12571 0.00012 0.02460 0.00971 0.03420 -3.12327 D14 -0.01057 0.00010 0.03339 -0.00129 0.03217 0.02160 D15 -2.65575 -0.00011 -0.00278 -0.00054 -0.00321 -2.65896 D16 2.22797 -0.00005 -0.00329 -0.00023 -0.00341 2.22456 D17 3.13800 0.00005 -0.00094 -0.01755 -0.01832 3.11967 D18 0.01162 -0.00012 -0.02112 -0.01722 -0.03820 -0.02657 D19 -0.00895 0.00007 -0.00981 -0.00646 -0.01627 -0.02522 D20 -3.13532 -0.00009 -0.03000 -0.00613 -0.03614 3.11172 D21 2.05582 0.00011 0.00855 -0.00731 0.00093 2.05675 D22 -1.07055 -0.00006 -0.01164 -0.00698 -0.01894 -1.08950 D23 1.61052 -0.00008 0.00225 0.00330 0.00568 1.61620 D24 0.99874 -0.00018 0.00450 0.00323 0.00779 1.00653 D25 -0.87921 -0.00038 0.00155 0.00234 0.00397 -0.87524 D26 -2.52452 0.00008 0.00300 0.00010 0.00309 -2.52143 D27 -3.13631 -0.00002 0.00525 0.00003 0.00521 -3.13110 D28 1.26893 -0.00021 0.00230 -0.00085 0.00139 1.27032 D29 3.12538 0.00017 0.02139 -0.00035 0.02118 -3.13662 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 -3.12538 -0.00017 -0.02139 0.00035 -0.02118 3.13663 D33 -0.01163 0.00012 0.02112 0.01722 0.03820 0.02657 D34 3.13531 0.00009 0.03000 0.00613 0.03614 -3.11173 D35 1.07060 0.00006 0.01164 0.00698 0.01894 1.08954 D36 -3.13800 -0.00005 0.00093 0.01755 0.01832 -3.11967 D37 0.00895 -0.00007 0.00981 0.00646 0.01627 0.02522 D38 -2.05577 -0.00011 -0.00855 0.00731 -0.00093 -2.05670 D39 -1.61050 0.00008 -0.00225 -0.00330 -0.00568 -1.61618 D40 -0.99873 0.00018 -0.00450 -0.00323 -0.00779 -1.00652 D41 0.87910 0.00038 -0.00155 -0.00234 -0.00397 0.87513 D42 2.52454 -0.00008 -0.00300 -0.00010 -0.00310 2.52144 D43 3.13631 0.00002 -0.00525 -0.00003 -0.00521 3.13110 D44 -1.26904 0.00021 -0.00230 0.00086 -0.00139 -1.27043 D45 -3.14072 -0.00007 0.00362 -0.00258 0.00087 -3.13985 D46 -0.00430 0.00003 0.00022 0.00319 0.00327 -0.00103 D47 -0.01765 -0.00012 0.00481 -0.00244 0.00236 -0.01529 D48 3.11877 -0.00002 0.00141 0.00332 0.00476 3.12353 D49 0.02685 0.00018 -0.00735 0.00372 -0.00362 0.02324 D50 2.18087 -0.00022 -0.01978 -0.00581 -0.02551 2.15536 D51 -2.04184 -0.00010 -0.01415 -0.00389 -0.01801 -2.05985 D52 -3.13285 0.00015 -0.00577 0.00391 -0.00201 -3.13485 D53 -0.97883 -0.00025 -0.01821 -0.00562 -0.02390 -1.00273 D54 1.08164 -0.00013 -0.01258 -0.00370 -0.01640 1.06525 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 3.13648 0.00011 -0.00344 0.00572 0.00239 3.13887 D57 -3.13647 -0.00011 0.00344 -0.00572 -0.00239 -3.13886 D58 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D59 3.14072 0.00007 -0.00362 0.00257 -0.00087 3.13985 D60 0.01764 0.00012 -0.00481 0.00244 -0.00236 0.01528 D61 0.00430 -0.00003 -0.00022 -0.00319 -0.00327 0.00103 D62 -3.11878 0.00002 -0.00141 -0.00332 -0.00476 -3.12354 D63 -0.02685 -0.00018 0.00735 -0.00372 0.00362 -0.02323 D64 -2.18087 0.00022 0.01978 0.00581 0.02552 -2.15536 D65 2.04184 0.00010 0.01415 0.00390 0.01801 2.05985 D66 3.13284 -0.00015 0.00577 -0.00390 0.00200 3.13485 D67 0.97882 0.00025 0.01820 0.00562 0.02390 1.00272 D68 -1.08165 0.00013 0.01257 0.00371 0.01639 -1.06526 D69 -1.46923 0.00027 0.00710 0.00357 0.01051 -1.45873 D70 -0.58387 0.00006 0.00420 0.00368 0.00785 -0.57602 D71 -0.47281 0.00036 0.00354 0.00159 0.00511 -0.46770 D72 -1.58042 -0.00003 0.00775 0.00565 0.01325 -1.56718 D73 0.58407 -0.00006 -0.00422 -0.00368 -0.00788 0.57619 D74 1.46943 -0.00027 -0.00713 -0.00357 -0.01053 1.45890 D75 1.58049 0.00003 -0.00778 -0.00565 -0.01327 1.56722 D76 0.47288 -0.00036 -0.00357 -0.00159 -0.00513 0.46775 D77 2.69901 0.00011 0.00144 -0.00006 0.00132 2.70033 D78 -2.69881 -0.00011 -0.00146 0.00005 -0.00134 -2.70015 D79 -2.58775 0.00020 -0.00212 -0.00203 -0.00408 -2.59183 D80 2.58782 -0.00020 0.00209 0.00203 0.00406 2.59188 Item Value Threshold Converged? Maximum Force 0.004586 0.000450 NO RMS Force 0.000685 0.000300 NO Maximum Displacement 0.093611 0.001800 NO RMS Displacement 0.021067 0.001200 NO Predicted change in Energy=-1.402906D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.246673 0.671117 0.496569 2 1 0 -2.830196 1.259521 1.199590 3 6 0 -2.246214 -0.672683 0.496531 4 1 0 -2.829338 -1.261524 1.199518 5 6 0 -1.443287 -1.445064 -0.488366 6 6 0 -0.616744 -0.672466 -1.447454 7 1 0 -0.023256 -1.258349 -2.142651 8 6 0 -0.617203 0.672124 -1.447418 9 1 0 -0.024116 1.258450 -2.142582 10 6 0 -1.444271 1.444102 -0.488284 11 8 0 -1.470455 -2.671475 -0.504171 12 8 0 -1.472274 2.670496 -0.504014 13 6 0 2.035528 -1.179902 0.935494 14 6 0 2.796793 -0.732398 -0.087729 15 6 0 2.796343 0.734206 -0.087737 16 6 0 2.034808 1.181253 0.935485 17 1 0 1.843268 -2.213690 1.196832 18 1 0 3.331829 -1.348801 -0.802414 19 1 0 3.330999 1.350930 -0.802429 20 1 0 1.841912 2.214925 1.196813 21 6 0 1.494701 0.000513 1.698252 22 1 0 0.396469 0.000181 1.763725 23 1 0 1.854077 0.000625 2.740353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086718 0.000000 3 C 1.343801 2.137461 0.000000 4 H 2.137461 2.521045 1.086718 0.000000 5 C 2.468552 3.476707 1.487040 2.191752 0.000000 6 C 2.870734 3.954590 2.536583 3.499861 1.483217 7 H 3.953720 5.038765 3.499976 4.363966 2.188152 8 C 2.536583 3.499860 2.870735 3.954592 2.466714 9 H 3.499976 4.363966 3.953722 5.038767 3.472674 10 C 1.487040 2.191751 2.468553 3.476708 2.889167 11 O 3.574481 4.494933 2.366088 2.595588 1.226813 12 O 2.366088 2.595586 3.574482 4.494933 4.115691 13 C 4.685741 5.449385 4.333968 4.872709 3.768268 14 C 5.267618 6.106385 5.077091 5.795716 4.318180 15 C 5.077144 5.795783 5.267645 6.106410 4.783741 16 C 4.334047 4.872796 4.685821 5.449476 4.584980 17 H 5.053721 5.822754 4.425944 4.768634 3.772548 18 H 6.073476 6.984405 5.767059 6.478837 4.786401 19 H 5.767145 6.478947 6.073518 6.984444 5.541663 20 H 4.426083 4.768794 5.053856 5.822910 5.198835 21 C 3.986430 4.531942 3.986449 4.531974 3.937355 22 H 3.006998 3.509352 3.007042 3.509424 3.247360 23 H 4.722317 5.089321 4.722338 5.089359 4.836037 6 7 8 9 10 6 C 0.000000 7 H 1.085718 0.000000 8 C 1.344590 2.136082 0.000000 9 H 2.136082 2.516799 1.085718 0.000000 10 C 2.466713 3.472673 1.483216 2.188152 0.000000 11 O 2.369524 2.603061 3.577346 4.496732 4.115691 12 O 3.577346 4.496732 2.369524 2.603063 1.226814 13 C 3.601455 3.704015 4.018115 4.434213 4.584926 14 C 3.674871 3.528740 3.934057 4.017888 4.783746 15 C 3.934046 4.017846 3.674899 3.528768 4.318240 16 C 4.018134 4.434209 3.601472 3.704001 3.768315 17 H 3.926738 3.943188 4.623191 5.166678 5.198747 18 H 4.057676 3.614003 4.482748 4.456027 5.541672 19 H 4.482729 4.455958 4.057720 3.614050 4.786499 20 H 4.623220 5.166672 3.926759 3.943153 3.772628 21 C 3.847930 4.317576 3.847913 4.317547 3.937314 22 H 3.433762 4.125510 3.433726 4.125453 3.247272 23 H 4.908741 5.380811 4.908723 5.380779 4.835993 11 12 13 14 15 11 O 0.000000 12 O 5.341971 0.000000 13 C 4.073002 5.403926 0.000000 14 C 4.705619 5.475208 1.351580 0.000000 15 C 5.475184 4.705697 2.299924 1.466604 0.000000 16 C 5.403979 4.073036 2.361155 2.299924 1.351580 17 H 3.752830 6.143367 1.083503 2.180260 3.353887 18 H 4.990025 6.270821 2.174683 1.084893 2.266369 19 H 6.270779 4.990163 3.332226 2.266369 1.084892 20 H 6.143454 3.752890 3.410370 3.353887 2.180260 21 C 4.558765 4.558697 1.505880 2.328590 2.328590 22 H 3.970705 3.970569 2.182906 3.118671 3.118669 23 H 5.359064 5.358987 2.164275 3.069868 3.069869 16 17 18 19 20 16 C 0.000000 17 H 3.410370 0.000000 18 H 3.332227 2.638339 0.000000 19 H 2.174683 4.349357 2.699732 0.000000 20 H 1.083503 4.428615 4.349357 2.638339 0.000000 21 C 1.505880 2.296871 3.383640 3.383640 2.296871 22 H 2.182903 2.704777 4.125671 4.125668 2.704771 23 H 2.164277 2.699216 4.068895 4.068898 2.699220 21 22 23 21 C 0.000000 22 H 1.100182 0.000000 23 H 1.102328 1.754545 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.084630 -0.671904 -0.947128 2 1 0 -2.516473 -1.260528 -1.752106 3 6 0 -2.084632 0.671897 -0.947131 4 1 0 -2.516477 1.260517 -1.752110 5 6 0 -1.493894 1.444581 0.177714 6 6 0 -0.874370 0.672294 1.282112 7 1 0 -0.431206 1.258401 2.081405 8 6 0 -0.874370 -0.672295 1.282115 9 1 0 -0.431205 -1.258398 2.081410 10 6 0 -1.493890 -1.444585 0.177718 11 8 0 -1.524067 2.670983 0.187680 12 8 0 -1.524058 -2.670988 0.187684 13 6 0 2.198705 1.180567 -0.525746 14 6 0 2.741391 0.733354 0.628490 15 6 0 2.741431 -0.733250 0.628550 16 6 0 2.198775 -1.180588 -0.525652 17 1 0 2.061924 2.214281 -0.820203 18 1 0 3.123386 1.349962 1.435253 19 1 0 3.123458 -1.349770 1.435365 20 1 0 2.062051 -2.214334 -0.820024 21 6 0 1.820782 -0.000056 -1.380719 22 1 0 0.757514 -0.000101 -1.663319 23 1 0 2.380249 -0.000076 -2.330521 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0173697 0.6610189 0.5051865 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 720.6703703050 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= 215 RedAO= T EigKep= 5.80D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Trans_states_complab\exo_reactants_B3LYP_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000000 0.004176 0.000004 Ang= 0.48 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. 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) = -575.554147023 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0094 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 -0.000524371 -0.000627455 0.000069114 2 1 -0.000080686 -0.000000065 -0.000144254 3 6 -0.000524865 0.000627235 0.000068952 4 1 -0.000080602 -0.000000022 -0.000144199 5 6 0.000344608 -0.002517056 0.000199793 6 6 -0.000160009 0.000743377 -0.000488415 7 1 -0.000044340 -0.000046292 0.000137771 8 6 -0.000159319 -0.000743544 -0.000488392 9 1 -0.000044380 0.000046254 0.000137797 10 6 0.000342586 0.002517538 0.000200066 11 8 0.000004943 0.001656722 0.000061685 12 8 0.000006120 -0.001656926 0.000061477 13 6 0.000547568 0.000190486 -0.000842690 14 6 -0.000544245 -0.000554518 0.000752528 15 6 -0.000544121 0.000554315 0.000752976 16 6 0.000547543 -0.000190206 -0.000843140 17 1 -0.000142479 -0.000166416 0.000327544 18 1 0.000220032 0.000082370 -0.000360685 19 1 0.000220169 -0.000082213 -0.000360703 20 1 -0.000142574 0.000166336 0.000327561 21 6 0.000481286 0.000000095 0.001108323 22 1 0.000602693 -0.000000006 -0.000286154 23 1 -0.000325558 -0.000000007 -0.000246956 ------------------------------------------------------------------- Cartesian Forces: Max 0.002517538 RMS 0.000645560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001657287 RMS 0.000245696 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 4 5 6 DE= -2.51D-04 DEPred=-1.40D-04 R= 1.79D+00 TightC=F SS= 1.41D+00 RLast= 2.43D-01 DXNew= 1.3224D+00 7.3005D-01 Trust test= 1.79D+00 RLast= 2.43D-01 DXMaxT set to 7.86D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00329 0.01036 0.01201 0.01231 Eigenvalues --- 0.01269 0.01556 0.01607 0.01784 0.01799 Eigenvalues --- 0.01835 0.01898 0.01909 0.02118 0.02197 Eigenvalues --- 0.02462 0.03197 0.03260 0.03882 0.04782 Eigenvalues --- 0.04933 0.05826 0.07116 0.07406 0.08061 Eigenvalues --- 0.08087 0.09700 0.09882 0.10810 0.14745 Eigenvalues --- 0.15996 0.16000 0.16000 0.16005 0.16056 Eigenvalues --- 0.17776 0.18080 0.18239 0.20126 0.21998 Eigenvalues --- 0.27964 0.28749 0.28968 0.30107 0.30341 Eigenvalues --- 0.30498 0.33053 0.33627 0.33838 0.34436 Eigenvalues --- 0.34459 0.34462 0.34764 0.36658 0.36749 Eigenvalues --- 0.36785 0.39797 0.47838 0.49607 0.53210 Eigenvalues --- 0.56703 0.93715 1.00294 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.94534952D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.99898 0.43589 -0.39894 -0.25424 0.21831 Iteration 1 RMS(Cart)= 0.00829506 RMS(Int)= 0.00008961 Iteration 2 RMS(Cart)= 0.00003631 RMS(Int)= 0.00008590 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05360 -0.00005 0.00102 -0.00072 0.00030 2.05390 R2 2.53942 -0.00045 -0.00092 -0.00010 -0.00105 2.53837 R3 2.81010 0.00031 0.00138 0.00096 0.00236 2.81246 R4 5.68240 0.00036 0.01260 0.03036 0.04283 5.72523 R5 2.05360 -0.00005 0.00102 -0.00072 0.00030 2.05390 R6 2.81010 0.00031 0.00138 0.00096 0.00236 2.81246 R7 5.68248 0.00036 0.01260 0.03036 0.04283 5.72531 R8 2.80287 0.00034 0.00193 0.00057 0.00248 2.80535 R9 2.31834 -0.00166 -0.00199 -0.00095 -0.00294 2.31540 R10 6.13662 0.00018 0.01452 0.01831 0.03296 6.16958 R11 2.05171 -0.00009 0.00095 -0.00068 0.00027 2.05198 R12 2.54091 -0.00027 -0.00113 -0.00023 -0.00139 2.53952 R13 2.05171 -0.00009 0.00095 -0.00068 0.00027 2.05198 R14 2.80287 0.00034 0.00193 0.00057 0.00248 2.80535 R15 2.31834 -0.00166 -0.00199 -0.00095 -0.00294 2.31540 R16 6.13645 0.00018 0.01452 0.01832 0.03297 6.16942 R17 2.55412 -0.00052 0.00008 -0.00119 -0.00112 2.55300 R18 2.04752 0.00026 -0.00139 0.00147 0.00008 2.04760 R19 2.84570 0.00017 0.00195 -0.00062 0.00134 2.84704 R20 2.77148 0.00035 0.00174 0.00004 0.00175 2.77323 R21 2.05015 0.00030 -0.00188 0.00191 0.00003 2.05018 R22 2.55412 -0.00052 0.00008 -0.00119 -0.00112 2.55300 R23 2.05015 0.00030 -0.00188 0.00191 0.00003 2.05018 R24 2.04752 0.00026 -0.00139 0.00147 0.00008 2.04760 R25 2.84570 0.00017 0.00195 -0.00062 0.00134 2.84704 R26 2.07904 0.00028 0.00180 -0.00077 0.00103 2.08007 R27 2.08310 -0.00034 -0.00038 -0.00084 -0.00123 2.08187 A1 2.14320 -0.00004 0.00097 -0.00085 0.00013 2.14332 A2 2.02277 -0.00007 -0.00207 0.00079 -0.00148 2.02129 A3 1.89672 0.00008 -0.00208 0.00049 -0.00160 1.89512 A4 2.11719 0.00011 0.00111 0.00008 0.00137 2.11856 A5 2.14320 -0.00004 0.00097 -0.00085 0.00013 2.14332 A6 2.11719 0.00011 0.00111 0.00008 0.00137 2.11856 A7 2.02277 -0.00008 -0.00207 0.00079 -0.00148 2.02129 A8 1.89675 0.00008 -0.00208 0.00049 -0.00160 1.89515 A9 2.04723 -0.00017 -0.00286 -0.00013 -0.00271 2.04452 A10 2.11275 0.00006 0.00152 0.00014 0.00146 2.11421 A11 2.12320 0.00012 0.00135 -0.00003 0.00116 2.12436 A12 1.47154 0.00001 -0.00218 0.00105 -0.00121 1.47034 A13 2.05600 -0.00001 0.00397 0.00150 0.00539 2.06139 A14 2.02369 -0.00015 -0.00210 0.00024 -0.00205 2.02164 A15 2.11845 0.00007 0.00103 0.00019 0.00142 2.11987 A16 2.14103 0.00008 0.00122 -0.00040 0.00063 2.14166 A17 2.14103 0.00008 0.00122 -0.00040 0.00063 2.14166 A18 2.11845 0.00007 0.00103 0.00019 0.00142 2.11987 A19 2.02369 -0.00015 -0.00210 0.00024 -0.00205 2.02164 A20 2.04723 -0.00017 -0.00286 -0.00013 -0.00271 2.04452 A21 2.11275 0.00006 0.00152 0.00014 0.00146 2.11421 A22 2.12320 0.00012 0.00135 -0.00003 0.00116 2.12436 A23 1.47157 0.00001 -0.00219 0.00105 -0.00121 1.47037 A24 2.05594 -0.00001 0.00397 0.00150 0.00539 2.06133 A25 2.21236 0.00032 0.00260 0.00077 0.00337 2.21573 A26 1.90309 -0.00005 0.00031 -0.00026 0.00004 1.90313 A27 2.16760 -0.00026 -0.00289 -0.00047 -0.00337 2.16424 A28 1.90808 0.00005 0.00007 0.00011 0.00015 1.90824 A29 2.19984 0.00029 0.00196 0.00108 0.00306 2.20290 A30 2.17526 -0.00034 -0.00204 -0.00119 -0.00322 2.17204 A31 1.90808 0.00005 0.00007 0.00011 0.00015 1.90824 A32 2.17526 -0.00034 -0.00204 -0.00119 -0.00322 2.17204 A33 2.19984 0.00029 0.00196 0.00108 0.00306 2.20290 A34 2.21236 0.00032 0.00260 0.00077 0.00337 2.21573 A35 1.90309 -0.00005 0.00031 -0.00026 0.00004 1.90313 A36 2.16760 -0.00026 -0.00289 -0.00047 -0.00337 2.16424 A37 1.80210 0.00000 -0.00053 0.00043 -0.00020 1.80190 A38 1.96971 0.00000 -0.00177 -0.00146 -0.00327 1.96643 A39 1.94104 0.00005 0.00139 0.00159 0.00298 1.94401 A40 1.96970 0.00000 -0.00177 -0.00147 -0.00327 1.96643 A41 1.94104 0.00005 0.00139 0.00159 0.00298 1.94402 A42 1.84334 -0.00010 0.00142 -0.00057 0.00089 1.84423 A43 0.80802 -0.00003 -0.00166 -0.00318 -0.00476 0.80326 A44 2.59115 0.00020 0.00070 0.00198 0.00269 2.59384 A45 0.80803 -0.00003 -0.00166 -0.00318 -0.00476 0.80327 A46 2.59109 0.00020 0.00070 0.00198 0.00269 2.59378 A47 0.92202 0.00004 -0.00118 -0.00274 -0.00386 0.91816 A48 2.12280 0.00016 0.00173 0.00354 0.00522 2.12802 A49 2.12286 0.00016 0.00173 0.00354 0.00522 2.12808 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13278 0.00000 0.00086 0.00210 0.00298 3.13577 D3 -3.13278 0.00000 -0.00086 -0.00210 -0.00298 -3.13577 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.12327 0.00020 -0.00348 0.00382 0.00040 3.12367 D6 -0.02159 0.00002 -0.00611 -0.00529 -0.01144 -0.03303 D7 -0.02655 0.00020 -0.00266 0.00577 0.00319 -0.02336 D8 3.11177 0.00002 -0.00529 -0.00334 -0.00864 3.10312 D9 2.65897 -0.00002 0.00092 -0.00092 -0.00010 2.65887 D10 -2.22477 0.00005 0.00098 -0.00110 -0.00022 -2.22499 D11 0.02655 -0.00020 0.00266 -0.00577 -0.00319 0.02336 D12 -3.11176 -0.00002 0.00529 0.00334 0.00864 -3.10312 D13 -3.12327 -0.00020 0.00348 -0.00382 -0.00040 -3.12367 D14 0.02160 -0.00002 0.00611 0.00529 0.01144 0.03303 D15 -2.65896 0.00002 -0.00092 0.00092 0.00010 -2.65886 D16 2.22456 -0.00005 -0.00098 0.00111 0.00022 2.22477 D17 3.11967 0.00011 0.00423 -0.00027 0.00405 3.12372 D18 -0.02657 0.00020 -0.00266 0.00578 0.00319 -0.02338 D19 -0.02522 -0.00007 0.00158 -0.00944 -0.00786 -0.03308 D20 3.11172 0.00002 -0.00531 -0.00339 -0.00872 3.10300 D21 2.05675 -0.00004 0.00525 -0.00696 -0.00192 2.05483 D22 -1.08950 0.00005 -0.00164 -0.00092 -0.00277 -1.09227 D23 1.61620 -0.00006 -0.00083 -0.00112 -0.00189 1.61432 D24 1.00653 -0.00008 -0.00015 -0.00050 -0.00060 1.00593 D25 -0.87524 -0.00022 -0.00087 -0.00194 -0.00279 -0.87803 D26 -2.52143 0.00008 0.00021 -0.00023 -0.00002 -2.52145 D27 -3.13110 0.00005 0.00088 0.00039 0.00127 -3.12984 D28 1.27032 -0.00008 0.00017 -0.00105 -0.00093 1.26939 D29 -3.13662 -0.00010 0.00728 -0.00646 0.00093 -3.13570 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.13663 0.00010 -0.00728 0.00646 -0.00093 3.13570 D33 0.02657 -0.00020 0.00266 -0.00578 -0.00319 0.02338 D34 -3.11173 -0.00002 0.00531 0.00339 0.00872 -3.10301 D35 1.08954 -0.00005 0.00164 0.00092 0.00277 1.09231 D36 -3.11967 -0.00011 -0.00423 0.00027 -0.00405 -3.12372 D37 0.02522 0.00007 -0.00158 0.00944 0.00786 0.03307 D38 -2.05670 0.00004 -0.00525 0.00696 0.00191 -2.05479 D39 -1.61618 0.00006 0.00082 0.00112 0.00189 -1.61429 D40 -1.00652 0.00008 0.00015 0.00050 0.00060 -1.00593 D41 0.87513 0.00022 0.00087 0.00194 0.00279 0.87792 D42 2.52144 -0.00008 -0.00021 0.00023 0.00002 2.52147 D43 3.13110 -0.00005 -0.00088 -0.00039 -0.00127 3.12984 D44 -1.27043 0.00008 -0.00017 0.00105 0.00092 -1.26950 D45 -3.13985 0.00001 0.00164 0.00032 0.00188 -3.13797 D46 -0.00103 0.00002 0.00035 0.00068 0.00095 -0.00008 D47 -0.01529 0.00001 0.00240 0.00281 0.00521 -0.01007 D48 3.12353 0.00003 0.00111 0.00317 0.00429 3.12782 D49 0.02324 -0.00002 -0.00366 -0.00427 -0.00792 0.01531 D50 2.15536 -0.00001 -0.00725 -0.00656 -0.01378 2.14158 D51 -2.05985 -0.00009 -0.00564 -0.00717 -0.01278 -2.07263 D52 -3.13485 -0.00001 -0.00272 -0.00184 -0.00463 -3.13948 D53 -1.00273 0.00000 -0.00631 -0.00414 -0.01049 -1.01321 D54 1.06525 -0.00009 -0.00469 -0.00475 -0.00949 1.05576 D55 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D56 3.13887 0.00002 -0.00131 0.00035 -0.00090 3.13797 D57 -3.13886 -0.00002 0.00131 -0.00036 0.00089 -3.13797 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 3.13985 -0.00001 -0.00164 -0.00032 -0.00188 3.13798 D60 0.01528 -0.00001 -0.00240 -0.00281 -0.00520 0.01008 D61 0.00103 -0.00002 -0.00035 -0.00068 -0.00095 0.00008 D62 -3.12354 -0.00003 -0.00111 -0.00316 -0.00428 -3.12782 D63 -0.02323 0.00002 0.00366 0.00426 0.00792 -0.01531 D64 -2.15536 0.00001 0.00725 0.00656 0.01378 -2.14158 D65 2.05985 0.00009 0.00564 0.00717 0.01278 2.07263 D66 3.13485 0.00001 0.00271 0.00185 0.00463 3.13948 D67 1.00272 0.00000 0.00631 0.00414 0.01049 1.01321 D68 -1.06526 0.00009 0.00469 0.00475 0.00949 -1.05576 D69 -1.45873 -0.00004 0.00232 0.00174 0.00400 -1.45473 D70 -0.57602 0.00003 0.00097 -0.00029 0.00068 -0.57534 D71 -0.46770 0.00008 0.00156 0.00037 0.00193 -0.46577 D72 -1.56718 -0.00009 0.00173 0.00108 0.00275 -1.56443 D73 0.57619 -0.00003 -0.00098 0.00029 -0.00069 0.57551 D74 1.45890 0.00004 -0.00233 -0.00174 -0.00401 1.45489 D75 1.56722 0.00009 -0.00174 -0.00108 -0.00276 1.56446 D76 0.46775 -0.00008 -0.00157 -0.00037 -0.00194 0.46581 D77 2.70033 -0.00004 0.00067 0.00102 0.00165 2.70198 D78 -2.70015 0.00004 -0.00068 -0.00102 -0.00167 -2.70182 D79 -2.59183 0.00009 -0.00009 -0.00035 -0.00041 -2.59225 D80 2.59188 -0.00009 0.00008 0.00035 0.00040 2.59228 Item Value Threshold Converged? Maximum Force 0.001657 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.026287 0.001800 NO RMS Displacement 0.008293 0.001200 NO Predicted change in Energy=-4.509496D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.253584 0.670837 0.491280 2 1 0 -2.837151 1.259440 1.194341 3 6 0 -2.253124 -0.672410 0.491241 4 1 0 -2.836288 -1.261454 1.194266 5 6 0 -1.447245 -1.447175 -0.491257 6 6 0 -0.620950 -0.672095 -1.450589 7 1 0 -0.028454 -1.258629 -2.146308 8 6 0 -0.621411 0.671758 -1.450550 9 1 0 -0.029319 1.258739 -2.146235 10 6 0 -1.448237 1.446213 -0.491171 11 8 0 -1.481141 -2.671769 -0.513064 12 8 0 -1.482971 2.670785 -0.512902 13 6 0 2.047155 -1.180361 0.943599 14 6 0 2.796548 -0.732866 -0.087576 15 6 0 2.796101 0.734666 -0.087587 16 6 0 2.046433 1.181718 0.943582 17 1 0 1.857178 -2.213131 1.210735 18 1 0 3.325372 -1.346409 -0.809339 19 1 0 3.324549 1.348521 -0.809358 20 1 0 1.855822 2.214375 1.210701 21 6 0 1.508493 0.000519 1.708565 22 1 0 0.409521 0.000185 1.770712 23 1 0 1.865404 0.000635 2.750828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086876 0.000000 3 C 1.343247 2.137167 0.000000 4 H 2.137167 2.520895 1.086876 0.000000 5 C 2.470129 3.478339 1.488289 2.192013 0.000000 6 C 2.870509 3.954495 2.536670 3.500047 1.484530 7 H 3.953595 5.038789 3.499925 4.363872 2.188084 8 C 2.536670 3.500046 2.870510 3.954497 2.468222 9 H 3.499925 4.363872 3.953597 5.038790 3.474397 10 C 1.488289 2.192013 2.470130 3.478340 2.893388 11 O 3.574687 4.495375 2.366858 2.596225 1.225257 12 O 2.366858 2.596224 3.574688 4.495375 4.118171 13 C 4.704028 5.465523 4.353738 4.890544 3.786929 14 C 5.273452 6.111560 5.083097 5.800980 4.322381 15 C 5.083156 5.801056 5.273478 6.111583 4.788461 16 C 4.353817 4.890635 4.704103 5.465610 4.601698 17 H 5.072796 5.839156 4.448154 4.789007 3.795086 18 H 6.073356 6.984402 5.767616 6.479792 4.784266 19 H 5.767711 6.479915 6.073397 6.984440 5.539596 20 H 4.448292 4.789172 5.072927 5.839312 5.216691 21 C 4.010527 4.553452 4.010545 4.553482 3.958715 22 H 3.029661 3.529703 3.029704 3.529773 3.264802 23 H 4.745607 5.110897 4.745629 5.110936 4.856018 6 7 8 9 10 6 C 0.000000 7 H 1.085863 0.000000 8 C 1.343854 2.135901 0.000000 9 H 2.135901 2.517369 1.085863 0.000000 10 C 2.468221 3.474397 1.484530 2.188084 0.000000 11 O 2.370142 2.602835 3.577316 4.497102 4.118171 12 O 3.577315 4.497102 2.370143 2.602836 1.225257 13 C 3.620670 3.723144 4.035287 4.450621 4.601654 14 C 3.679781 3.534889 3.938669 4.023691 4.788473 15 C 3.938653 4.023639 3.679812 3.534923 4.322451 16 C 4.035295 4.450603 3.620679 3.723123 3.786976 17 H 3.949500 3.966916 4.642029 5.184786 5.216613 18 H 4.054548 3.611557 4.478979 4.452869 5.539613 19 H 4.478954 4.452785 4.054595 3.611610 4.784378 20 H 4.642044 5.184763 3.949507 3.966865 3.795161 21 C 3.868745 4.336785 3.868729 4.336758 3.958676 22 H 3.448276 4.137570 3.448240 4.137513 3.264717 23 H 4.928126 5.399480 4.928106 5.399447 4.855972 11 12 13 14 15 11 O 0.000000 12 O 5.342554 0.000000 13 C 4.098175 5.423514 0.000000 14 C 4.715826 5.484526 1.350987 0.000000 15 C 5.484490 4.715920 2.300346 1.467532 0.000000 16 C 5.423555 4.098213 2.362079 2.300346 1.350987 17 H 3.784998 6.162804 1.083544 2.181562 3.355104 18 H 4.994690 6.272629 2.175823 1.084910 2.265376 19 H 6.272574 4.994849 3.331642 2.265376 1.084910 20 H 6.162880 3.785056 3.410599 3.355104 2.181562 21 C 4.584176 4.584112 1.506588 2.328748 2.328748 22 H 3.991187 3.991055 2.181662 3.112636 3.112636 23 H 5.384617 5.384537 2.166532 3.075970 3.075970 16 17 18 19 20 16 C 0.000000 17 H 3.410599 0.000000 18 H 3.331642 2.643388 0.000000 19 H 2.175823 4.349635 2.694930 0.000000 20 H 1.083544 4.427507 4.349635 2.643388 0.000000 21 C 1.506588 2.295575 3.384539 3.384539 2.295575 22 H 2.181661 2.703342 4.119729 4.119729 2.703339 23 H 2.166533 2.696797 4.076864 4.076865 2.696800 21 22 23 21 C 0.000000 22 H 1.100728 0.000000 23 H 1.101679 1.755057 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.087554 -0.671620 -0.951720 2 1 0 -2.516520 -1.260443 -1.758302 3 6 0 -2.087549 0.671627 -0.951721 4 1 0 -2.516512 1.260452 -1.758303 5 6 0 -1.497504 1.446696 0.173499 6 6 0 -0.882269 0.671926 1.280318 7 1 0 -0.443073 1.258683 2.081518 8 6 0 -0.882276 -0.671928 1.280320 9 1 0 -0.443085 -1.258686 2.081521 10 6 0 -1.497514 -1.446692 0.173500 11 8 0 -1.535512 2.671278 0.187871 12 8 0 -1.535529 -2.671275 0.187871 13 6 0 2.215101 1.181023 -0.524223 14 6 0 2.740375 0.733814 0.637353 15 6 0 2.740413 -0.733718 0.637418 16 6 0 2.215161 -1.181056 -0.524118 17 1 0 2.082800 2.213720 -0.824388 18 1 0 3.111937 1.347558 1.451165 19 1 0 3.112006 -1.347371 1.451284 20 1 0 2.082908 -2.213787 -0.824190 21 6 0 1.842835 -0.000064 -1.382279 22 1 0 0.779199 -0.000105 -1.665613 23 1 0 2.403351 -0.000091 -2.330709 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0159140 0.6564849 0.5026888 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 719.7568049935 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= 215 RedAO= T EigKep= 5.82D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Trans_states_complab\exo_reactants_B3LYP_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001496 0.000002 Ang= 0.17 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. 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) = -575.554191653 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0094 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 0.000128099 0.000435757 0.000361201 2 1 -0.000211187 -0.000121420 -0.000245452 3 6 0.000128363 -0.000435562 0.000361099 4 1 -0.000211171 0.000121249 -0.000245400 5 6 -0.000693470 0.000487518 -0.000665534 6 6 0.000029162 -0.000461319 -0.000046597 7 1 -0.000038890 0.000100553 0.000069835 8 6 0.000028855 0.000461254 -0.000046530 9 1 -0.000038812 -0.000100557 0.000069860 10 6 -0.000693177 -0.000487910 -0.000665408 11 8 0.000381112 -0.000133737 0.000384512 12 8 0.000381013 0.000133950 0.000384400 13 6 -0.000193781 0.000333040 -0.000287967 14 6 -0.000185157 0.000060102 0.000442554 15 6 -0.000185436 -0.000060201 0.000442394 16 6 -0.000193396 -0.000333128 -0.000287965 17 1 -0.000034490 -0.000243993 0.000024552 18 1 0.000164393 -0.000141795 -0.000201221 19 1 0.000164323 0.000141907 -0.000201257 20 1 -0.000034576 0.000243990 0.000024633 21 6 0.000735215 0.000000200 0.000540456 22 1 0.000781899 0.000000096 -0.000211067 23 1 -0.000208891 0.000000009 -0.000001098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000781899 RMS 0.000320371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000313557 RMS 0.000111155 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 4 5 6 7 DE= -4.46D-05 DEPred=-4.51D-05 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 9.24D-02 DXNew= 1.3224D+00 2.7707D-01 Trust test= 9.90D-01 RLast= 9.24D-02 DXMaxT set to 7.86D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00264 0.01085 0.01200 0.01235 Eigenvalues --- 0.01241 0.01605 0.01668 0.01783 0.01793 Eigenvalues --- 0.01840 0.01882 0.01903 0.02118 0.02182 Eigenvalues --- 0.02507 0.03201 0.03546 0.03885 0.04785 Eigenvalues --- 0.04927 0.05835 0.07082 0.07377 0.08011 Eigenvalues --- 0.08067 0.09679 0.09856 0.10538 0.15040 Eigenvalues --- 0.15998 0.16000 0.16000 0.16008 0.16078 Eigenvalues --- 0.17770 0.18030 0.18864 0.20136 0.21999 Eigenvalues --- 0.27976 0.28890 0.28967 0.30109 0.30505 Eigenvalues --- 0.30610 0.33068 0.33696 0.33826 0.34436 Eigenvalues --- 0.34459 0.34468 0.34760 0.36658 0.36755 Eigenvalues --- 0.36785 0.39759 0.47771 0.49612 0.52964 Eigenvalues --- 0.56351 0.94009 1.00294 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-6.74060658D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91067 0.27332 -0.29619 0.06583 0.04637 Iteration 1 RMS(Cart)= 0.00477304 RMS(Int)= 0.00001740 Iteration 2 RMS(Cart)= 0.00000680 RMS(Int)= 0.00001707 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05390 -0.00011 0.00019 -0.00018 0.00001 2.05391 R2 2.53837 -0.00001 -0.00048 0.00032 -0.00014 2.53823 R3 2.81246 -0.00009 0.00117 -0.00025 0.00093 2.81339 R4 5.72523 0.00025 0.00217 0.02214 0.02429 5.74952 R5 2.05390 -0.00011 0.00019 -0.00018 0.00001 2.05391 R6 2.81246 -0.00009 0.00117 -0.00025 0.00093 2.81339 R7 5.72531 0.00025 0.00217 0.02214 0.02429 5.74960 R8 2.80535 -0.00012 0.00121 -0.00036 0.00084 2.80620 R9 2.31540 0.00012 -0.00102 -0.00014 -0.00116 2.31424 R10 6.16958 0.00019 0.00576 0.01839 0.02417 6.19376 R11 2.05198 -0.00012 0.00019 -0.00017 0.00002 2.05201 R12 2.53952 0.00016 -0.00064 0.00035 -0.00030 2.53921 R13 2.05198 -0.00012 0.00019 -0.00017 0.00002 2.05201 R14 2.80535 -0.00012 0.00121 -0.00036 0.00084 2.80620 R15 2.31540 0.00012 -0.00102 -0.00014 -0.00116 2.31424 R16 6.16942 0.00019 0.00576 0.01840 0.02418 6.19360 R17 2.55300 -0.00022 -0.00043 -0.00011 -0.00054 2.55245 R18 2.04760 0.00024 -0.00014 0.00039 0.00026 2.04786 R19 2.84704 -0.00010 0.00050 -0.00012 0.00039 2.84743 R20 2.77323 0.00002 0.00057 0.00027 0.00082 2.77406 R21 2.05018 0.00029 -0.00021 0.00053 0.00032 2.05050 R22 2.55300 -0.00022 -0.00043 -0.00011 -0.00054 2.55245 R23 2.05018 0.00029 -0.00021 0.00053 0.00032 2.05050 R24 2.04760 0.00024 -0.00014 0.00039 0.00026 2.04786 R25 2.84704 -0.00010 0.00050 -0.00012 0.00039 2.84743 R26 2.08007 0.00000 0.00032 0.00004 0.00036 2.08043 R27 2.08187 -0.00007 -0.00026 -0.00024 -0.00050 2.08137 A1 2.14332 -0.00006 0.00025 -0.00046 -0.00021 2.14311 A2 2.02129 0.00011 -0.00061 0.00047 -0.00018 2.02110 A3 1.89512 0.00006 -0.00020 0.00101 0.00081 1.89593 A4 2.11856 -0.00005 0.00035 -0.00002 0.00038 2.11894 A5 2.14332 -0.00006 0.00025 -0.00046 -0.00021 2.14311 A6 2.11856 -0.00005 0.00035 -0.00002 0.00038 2.11894 A7 2.02129 0.00011 -0.00061 0.00047 -0.00019 2.02110 A8 1.89515 0.00006 -0.00020 0.00101 0.00081 1.89596 A9 2.04452 0.00013 -0.00095 0.00002 -0.00086 2.04366 A10 2.11421 -0.00011 0.00060 0.00013 0.00073 2.11494 A11 2.12436 -0.00002 0.00035 -0.00013 0.00017 2.12453 A12 1.47034 0.00006 -0.00091 -0.00032 -0.00123 1.46911 A13 2.06139 -0.00023 0.00014 -0.00290 -0.00277 2.05862 A14 2.02164 0.00008 -0.00069 0.00016 -0.00056 2.02109 A15 2.11987 -0.00008 0.00038 0.00000 0.00044 2.12030 A16 2.14166 0.00000 0.00029 -0.00015 0.00012 2.14178 A17 2.14166 0.00000 0.00029 -0.00015 0.00012 2.14178 A18 2.11987 -0.00008 0.00038 0.00000 0.00044 2.12030 A19 2.02164 0.00008 -0.00069 0.00016 -0.00056 2.02109 A20 2.04452 0.00013 -0.00095 0.00002 -0.00086 2.04366 A21 2.11421 -0.00011 0.00060 0.00013 0.00073 2.11494 A22 2.12436 -0.00002 0.00035 -0.00013 0.00017 2.12453 A23 1.47037 0.00006 -0.00091 -0.00032 -0.00123 1.46914 A24 2.06133 -0.00023 0.00014 -0.00290 -0.00277 2.05856 A25 2.21573 -0.00001 0.00132 -0.00003 0.00128 2.21701 A26 1.90313 -0.00004 -0.00002 -0.00008 -0.00007 1.90306 A27 2.16424 0.00006 -0.00132 0.00011 -0.00122 2.16302 A28 1.90824 0.00002 0.00005 -0.00001 0.00005 1.90828 A29 2.20290 0.00002 0.00103 0.00039 0.00143 2.20433 A30 2.17204 -0.00004 -0.00109 -0.00038 -0.00147 2.17057 A31 1.90824 0.00002 0.00005 -0.00001 0.00005 1.90828 A32 2.17204 -0.00004 -0.00109 -0.00038 -0.00147 2.17057 A33 2.20290 0.00002 0.00103 0.00039 0.00143 2.20433 A34 2.21573 -0.00001 0.00132 -0.00003 0.00128 2.21701 A35 1.90313 -0.00004 -0.00002 -0.00007 -0.00007 1.90306 A36 2.16424 0.00006 -0.00132 0.00011 -0.00122 2.16302 A37 1.80190 0.00006 -0.00014 0.00019 0.00004 1.80194 A38 1.96643 -0.00005 -0.00131 -0.00062 -0.00195 1.96449 A39 1.94401 0.00008 0.00109 0.00106 0.00215 1.94616 A40 1.96643 -0.00005 -0.00131 -0.00062 -0.00195 1.96449 A41 1.94402 0.00008 0.00109 0.00106 0.00215 1.94616 A42 1.84423 -0.00011 0.00062 -0.00097 -0.00034 1.84389 A43 0.80326 -0.00006 -0.00040 -0.00284 -0.00323 0.80003 A44 2.59384 0.00017 0.00019 0.00167 0.00186 2.59570 A45 0.80327 -0.00006 -0.00040 -0.00284 -0.00323 0.80004 A46 2.59378 0.00017 0.00019 0.00167 0.00186 2.59565 A47 0.91816 -0.00009 -0.00044 -0.00295 -0.00338 0.91478 A48 2.12802 0.00019 0.00040 0.00323 0.00362 2.13164 A49 2.12808 0.00019 0.00040 0.00323 0.00362 2.13170 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13577 -0.00012 -0.00137 -0.00176 -0.00312 3.13265 D3 -3.13577 0.00012 0.00137 0.00175 0.00312 -3.13265 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.12367 0.00010 -0.00103 0.00193 0.00090 3.12457 D6 -0.03303 0.00031 0.00088 0.00339 0.00427 -0.02876 D7 -0.02336 -0.00001 -0.00231 0.00029 -0.00201 -0.02537 D8 3.10312 0.00020 -0.00039 0.00175 0.00136 3.10448 D9 2.65887 -0.00005 0.00034 -0.00054 -0.00022 2.65865 D10 -2.22499 0.00007 0.00027 -0.00041 -0.00016 -2.22515 D11 0.02336 0.00001 0.00231 -0.00029 0.00201 0.02537 D12 -3.10312 -0.00020 0.00039 -0.00175 -0.00136 -3.10448 D13 -3.12367 -0.00010 0.00103 -0.00193 -0.00090 -3.12457 D14 0.03303 -0.00031 -0.00088 -0.00339 -0.00427 0.02877 D15 -2.65886 0.00005 -0.00034 0.00054 0.00022 -2.65864 D16 2.22477 -0.00007 -0.00027 0.00041 0.00016 2.22493 D17 3.12372 -0.00006 -0.00053 -0.00099 -0.00151 3.12221 D18 -0.02338 -0.00001 -0.00231 0.00029 -0.00201 -0.02539 D19 -0.03308 0.00016 0.00140 0.00048 0.00188 -0.03119 D20 3.10300 0.00020 -0.00038 0.00176 0.00138 3.10438 D21 2.05483 -0.00008 0.00106 -0.00323 -0.00220 2.05263 D22 -1.09227 -0.00003 -0.00071 -0.00196 -0.00270 -1.09497 D23 1.61432 0.00008 -0.00003 -0.00015 -0.00017 1.61414 D24 1.00593 0.00007 0.00001 0.00045 0.00047 1.00640 D25 -0.87803 -0.00003 -0.00008 -0.00068 -0.00076 -0.87879 D26 -2.52145 0.00003 -0.00016 -0.00114 -0.00129 -2.52274 D27 -3.12984 0.00003 -0.00013 -0.00054 -0.00065 -3.13049 D28 1.26939 -0.00007 -0.00022 -0.00167 -0.00188 1.26751 D29 -3.13570 -0.00005 0.00189 -0.00137 0.00054 -3.13516 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.13570 0.00005 -0.00189 0.00136 -0.00054 3.13516 D33 0.02338 0.00001 0.00231 -0.00029 0.00201 0.02539 D34 -3.10301 -0.00020 0.00038 -0.00176 -0.00138 -3.10439 D35 1.09231 0.00003 0.00071 0.00196 0.00270 1.09501 D36 -3.12372 0.00006 0.00053 0.00099 0.00151 -3.12221 D37 0.03307 -0.00016 -0.00140 -0.00048 -0.00188 0.03119 D38 -2.05479 0.00008 -0.00106 0.00323 0.00220 -2.05259 D39 -1.61429 -0.00008 0.00003 0.00015 0.00017 -1.61412 D40 -1.00593 -0.00007 -0.00001 -0.00045 -0.00047 -1.00640 D41 0.87792 0.00003 0.00008 0.00068 0.00076 0.87868 D42 2.52147 -0.00003 0.00016 0.00114 0.00129 2.52276 D43 3.12984 -0.00003 0.00013 0.00054 0.00065 3.13049 D44 -1.26950 0.00007 0.00021 0.00167 0.00188 -1.26762 D45 -3.13797 -0.00002 -0.00021 0.00060 0.00039 -3.13758 D46 -0.00008 0.00001 0.00086 0.00015 0.00102 0.00094 D47 -0.01007 -0.00010 -0.00101 0.00058 -0.00044 -0.01051 D48 3.12782 -0.00006 0.00006 0.00013 0.00019 3.12801 D49 0.01531 0.00015 0.00154 -0.00088 0.00066 0.01597 D50 2.14158 0.00010 -0.00087 -0.00184 -0.00271 2.13887 D51 -2.07263 -0.00002 -0.00020 -0.00277 -0.00297 -2.07561 D52 -3.13948 0.00008 0.00079 -0.00091 -0.00012 -3.13960 D53 -1.01321 0.00003 -0.00161 -0.00187 -0.00348 -1.01670 D54 1.05576 -0.00009 -0.00095 -0.00279 -0.00375 1.05201 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 3.13797 0.00003 0.00106 -0.00044 0.00062 3.13859 D57 -3.13797 -0.00003 -0.00106 0.00044 -0.00061 -3.13859 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 3.13798 0.00002 0.00021 -0.00061 -0.00040 3.13758 D60 0.01008 0.00010 0.00101 -0.00058 0.00043 0.01051 D61 0.00008 -0.00001 -0.00086 -0.00015 -0.00102 -0.00094 D62 -3.12782 0.00006 -0.00006 -0.00013 -0.00019 -3.12801 D63 -0.01531 -0.00015 -0.00153 0.00088 -0.00066 -0.01597 D64 -2.14158 -0.00010 0.00087 0.00185 0.00271 -2.13887 D65 2.07263 0.00002 0.00020 0.00277 0.00298 2.07561 D66 3.13948 -0.00008 -0.00079 0.00091 0.00012 3.13960 D67 1.01321 -0.00003 0.00162 0.00187 0.00349 1.01670 D68 -1.05576 0.00009 0.00095 0.00280 0.00375 -1.05201 D69 -1.45473 -0.00011 0.00110 0.00077 0.00186 -1.45287 D70 -0.57534 0.00010 0.00088 -0.00018 0.00070 -0.57465 D71 -0.46577 0.00001 0.00087 -0.00030 0.00057 -0.46520 D72 -1.56443 -0.00002 0.00111 0.00089 0.00198 -1.56244 D73 0.57551 -0.00010 -0.00088 0.00017 -0.00070 0.57480 D74 1.45489 0.00011 -0.00111 -0.00077 -0.00186 1.45303 D75 1.56446 0.00002 -0.00112 -0.00089 -0.00199 1.56247 D76 0.46581 -0.00001 -0.00087 0.00029 -0.00057 0.46523 D77 2.70198 -0.00011 0.00011 0.00047 0.00058 2.70256 D78 -2.70182 0.00011 -0.00011 -0.00048 -0.00058 -2.70240 D79 -2.59225 0.00001 -0.00012 -0.00060 -0.00071 -2.59296 D80 2.59228 -0.00001 0.00012 0.00059 0.00070 2.59299 Item Value Threshold Converged? Maximum Force 0.000314 0.000450 YES RMS Force 0.000111 0.000300 YES Maximum Displacement 0.015566 0.001800 NO RMS Displacement 0.004770 0.001200 NO Predicted change in Energy=-1.824248D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.257924 0.670797 0.489543 2 1 0 -2.842448 1.259205 1.191980 3 6 0 -2.257462 -0.672374 0.489503 4 1 0 -2.841582 -1.261227 1.191903 5 6 0 -1.453346 -1.447880 -0.494602 6 6 0 -0.626793 -0.672015 -1.453766 7 1 0 -0.034544 -1.258663 -2.149619 8 6 0 -0.627256 0.671679 -1.453727 9 1 0 -0.035411 1.258776 -2.149544 10 6 0 -1.454342 1.446916 -0.494514 11 8 0 -1.485901 -2.671908 -0.515731 12 8 0 -1.487736 2.670922 -0.515565 13 6 0 2.053662 -1.180542 0.946809 14 6 0 2.801151 -0.733085 -0.085388 15 6 0 2.800701 0.734883 -0.085402 16 6 0 2.052939 1.181901 0.946788 17 1 0 1.863638 -2.213034 1.215530 18 1 0 3.328930 -1.345409 -0.809203 19 1 0 3.328105 1.347516 -0.809229 20 1 0 1.862283 2.214282 1.215489 21 6 0 1.516730 0.000523 1.713117 22 1 0 0.417486 0.000187 1.773814 23 1 0 1.871819 0.000641 2.755724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086881 0.000000 3 C 1.343172 2.136980 0.000000 4 H 2.136980 2.520433 1.086881 0.000000 5 C 2.470765 3.478861 1.488782 2.192336 0.000000 6 C 2.870572 3.954581 2.536804 3.500290 1.484976 7 H 3.953658 5.038876 3.500008 4.364085 2.188123 8 C 2.536804 3.500290 2.870573 3.954583 2.468780 9 H 3.500009 4.364085 3.953659 5.038877 3.474961 10 C 1.488782 2.192336 2.470765 3.478861 2.894796 11 O 3.574950 4.495570 2.367263 2.596903 1.224643 12 O 2.367263 2.596902 3.574951 4.495569 4.118999 13 C 4.714480 5.475798 4.364991 4.902039 3.801084 14 C 5.281635 6.119730 5.091537 5.809548 4.333490 15 C 5.091597 5.809626 5.281657 6.119749 4.798835 16 C 4.365071 4.902133 4.714553 5.475883 4.613826 17 H 5.082402 5.848440 4.459172 4.800582 3.809514 18 H 6.079866 6.991041 5.774720 6.487429 4.793709 19 H 5.774814 6.487554 6.079903 6.991074 5.547568 20 H 4.459310 4.800751 5.082533 5.848595 5.227737 21 C 4.024228 4.567089 4.024245 4.567117 3.974072 22 H 3.042514 3.542715 3.042555 3.542783 3.277595 23 H 4.758094 5.123826 4.758116 5.123865 4.870273 6 7 8 9 10 6 C 0.000000 7 H 1.085875 0.000000 8 C 1.343694 2.135835 0.000000 9 H 2.135835 2.517438 1.085875 0.000000 10 C 2.468779 3.474961 1.484975 2.188124 0.000000 11 O 2.370137 2.602554 3.577245 4.497059 4.118999 12 O 3.577244 4.497059 2.370137 2.602555 1.224643 13 C 3.634034 3.735582 4.047297 4.461154 4.613788 14 C 3.691476 3.546611 3.949644 4.034146 4.798855 15 C 3.949621 4.034083 3.691504 3.546643 4.333562 16 C 4.047299 4.461129 3.634039 3.735557 3.801132 17 H 3.962591 3.979717 4.653069 5.194571 5.227664 18 H 4.064071 3.621767 4.487256 4.460614 5.547594 19 H 4.487221 4.460518 4.064113 3.621817 4.793822 20 H 4.653078 5.194539 3.962592 3.979658 3.809588 21 C 3.882802 4.348876 3.882786 4.348849 3.974035 22 H 3.458273 4.145161 3.458238 4.145105 3.277511 23 H 4.941188 5.411326 4.941168 5.411291 4.870226 11 12 13 14 15 11 O 0.000000 12 O 5.342830 0.000000 13 C 4.109952 5.432662 0.000000 14 C 4.724727 5.492438 1.350699 0.000000 15 C 5.492392 4.724827 2.300518 1.467968 0.000000 16 C 5.432697 4.109993 2.362443 2.300517 1.350699 17 H 3.798321 6.171016 1.083679 2.182102 3.355701 18 H 5.002832 6.278329 2.176481 1.085080 2.265067 19 H 6.278261 5.002997 3.331509 2.265066 1.085080 20 H 6.171086 3.798381 3.410813 3.355700 2.182102 21 C 4.596242 4.596181 1.506797 2.328634 2.328635 22 H 4.000624 4.000495 2.180626 3.110656 3.110655 23 H 5.396223 5.396142 2.168047 3.077974 3.077974 16 17 18 19 20 16 C 0.000000 17 H 3.410813 0.000000 18 H 3.331509 2.645637 0.000000 19 H 2.176481 4.349923 2.692925 0.000000 20 H 1.083679 4.427316 4.349923 2.645638 0.000000 21 C 1.506797 2.295163 3.384922 3.384923 2.295163 22 H 2.180626 2.702108 4.118144 4.118144 2.702107 23 H 2.168048 2.696780 4.079672 4.079672 2.696780 21 22 23 21 C 0.000000 22 H 1.100918 0.000000 23 H 1.101415 1.754774 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.089578 -0.671578 -0.954830 2 1 0 -2.518203 -1.260205 -1.761743 3 6 0 -2.089569 0.671594 -0.954830 4 1 0 -2.518187 1.260227 -1.761743 5 6 0 -1.503539 1.447402 0.172628 6 6 0 -0.889950 0.671847 1.280407 7 1 0 -0.452417 1.258716 2.082451 8 6 0 -0.889960 -0.671848 1.280408 9 1 0 -0.452436 -1.258722 2.082453 10 6 0 -1.503558 -1.447394 0.172628 11 8 0 -1.540118 2.671419 0.186544 12 8 0 -1.540151 -2.671411 0.186541 13 6 0 2.223957 1.181201 -0.522463 14 6 0 2.745132 0.734029 0.640637 15 6 0 2.745164 -0.733939 0.640706 16 6 0 2.224011 -1.181243 -0.522353 17 1 0 2.092459 2.213621 -0.824420 18 1 0 3.113835 1.346554 1.456891 19 1 0 3.113894 -1.346371 1.457018 20 1 0 2.092557 -2.213696 -0.824214 21 6 0 1.855153 -0.000069 -1.382127 22 1 0 0.791450 -0.000106 -1.665951 23 1 0 2.415608 -0.000101 -2.330287 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0152566 0.6530990 0.5007821 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 719.0954202029 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= 215 RedAO= T EigKep= 5.83D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Trans_states_complab\exo_reactants_B3LYP_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000790 0.000001 Ang= -0.09 deg. 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) = -575.554216830 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0094 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 -0.000008447 0.000653205 0.000082041 2 1 -0.000132465 -0.000121292 -0.000167441 3 6 -0.000008030 -0.000653122 0.000081958 4 1 -0.000132471 0.000121176 -0.000167395 5 6 -0.000306316 0.001576386 -0.000321772 6 6 -0.000142331 -0.000693726 -0.000078584 7 1 0.000009524 0.000123238 0.000065906 8 6 -0.000142819 0.000693567 -0.000078509 9 1 0.000009613 -0.000123216 0.000065923 10 6 -0.000305216 -0.001576589 -0.000321765 11 8 0.000217995 -0.000847279 0.000299370 12 8 0.000217396 0.000847436 0.000299328 13 6 -0.000199628 0.000268481 0.000157465 14 6 -0.000049298 0.000281079 0.000149420 15 6 -0.000048909 -0.000281148 0.000149646 16 6 -0.000199635 -0.000268553 0.000157351 17 1 0.000028957 -0.000192508 -0.000098097 18 1 0.000061092 -0.000182733 -0.000071390 19 1 0.000060988 0.000182773 -0.000071395 20 1 0.000028834 0.000192539 -0.000098068 21 6 0.000314392 0.000000119 0.000094105 22 1 0.000783733 0.000000194 -0.000165329 23 1 -0.000056958 -0.000000027 0.000037234 ------------------------------------------------------------------- Cartesian Forces: Max 0.001576589 RMS 0.000390671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000835922 RMS 0.000143293 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -2.52D-05 DEPred=-1.82D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 5.21D-02 DXNew= 1.3224D+00 1.5634D-01 Trust test= 1.38D+00 RLast= 5.21D-02 DXMaxT set to 7.86D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00182 0.00230 0.00769 0.01166 0.01200 Eigenvalues --- 0.01236 0.01515 0.01602 0.01782 0.01788 Eigenvalues --- 0.01842 0.01886 0.01900 0.02119 0.02213 Eigenvalues --- 0.02379 0.03203 0.03703 0.03891 0.04789 Eigenvalues --- 0.05016 0.05811 0.06967 0.07308 0.08017 Eigenvalues --- 0.08068 0.09668 0.09856 0.10190 0.15997 Eigenvalues --- 0.15998 0.16000 0.16000 0.16048 0.16480 Eigenvalues --- 0.17762 0.18002 0.19401 0.20145 0.21999 Eigenvalues --- 0.27980 0.28950 0.29111 0.30109 0.30506 Eigenvalues --- 0.31968 0.33121 0.33731 0.34413 0.34436 Eigenvalues --- 0.34459 0.34640 0.34757 0.36658 0.36745 Eigenvalues --- 0.36785 0.39189 0.47862 0.49613 0.53645 Eigenvalues --- 0.56041 1.00294 1.09702 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-8.52668006D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.15129 -1.83000 -0.57075 0.31406 -0.06461 Iteration 1 RMS(Cart)= 0.01596539 RMS(Int)= 0.00004586 Iteration 2 RMS(Cart)= 0.00006523 RMS(Int)= 0.00003209 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05391 -0.00010 -0.00023 0.00003 -0.00020 2.05371 R2 2.53823 0.00007 0.00003 -0.00002 -0.00006 2.53817 R3 2.81339 -0.00027 0.00151 -0.00061 0.00086 2.81425 R4 5.74952 0.00027 0.05112 0.03968 0.09083 5.84035 R5 2.05391 -0.00010 -0.00023 0.00003 -0.00020 2.05371 R6 2.81339 -0.00027 0.00151 -0.00061 0.00086 2.81425 R7 5.74960 0.00027 0.05112 0.03968 0.09083 5.84042 R8 2.80620 -0.00025 0.00113 -0.00003 0.00107 2.80727 R9 2.31424 0.00084 -0.00210 0.00091 -0.00119 2.31305 R10 6.19376 0.00010 0.04048 0.02571 0.06622 6.25997 R11 2.05201 -0.00010 -0.00024 0.00011 -0.00013 2.05188 R12 2.53921 0.00021 -0.00019 -0.00006 -0.00030 2.53891 R13 2.05201 -0.00010 -0.00024 0.00011 -0.00013 2.05188 R14 2.80620 -0.00025 0.00113 -0.00003 0.00107 2.80727 R15 2.31424 0.00084 -0.00210 0.00091 -0.00119 2.31305 R16 6.19360 0.00010 0.04049 0.02571 0.06623 6.25982 R17 2.55245 -0.00006 -0.00113 -0.00004 -0.00117 2.55128 R18 2.04786 0.00015 0.00096 -0.00028 0.00068 2.04854 R19 2.84743 -0.00016 0.00051 -0.00035 0.00015 2.84758 R20 2.77406 -0.00013 0.00153 -0.00008 0.00147 2.77553 R21 2.05050 0.00018 0.00122 -0.00042 0.00080 2.05131 R22 2.55245 -0.00006 -0.00114 -0.00004 -0.00117 2.55128 R23 2.05050 0.00018 0.00122 -0.00042 0.00080 2.05131 R24 2.04786 0.00015 0.00096 -0.00028 0.00068 2.04854 R25 2.84743 -0.00016 0.00051 -0.00035 0.00015 2.84758 R26 2.08043 -0.00008 0.00072 -0.00029 0.00043 2.08086 R27 2.08137 0.00002 -0.00113 0.00022 -0.00091 2.08047 A1 2.14311 -0.00005 -0.00073 -0.00008 -0.00084 2.14227 A2 2.02110 0.00014 0.00001 0.00044 0.00045 2.02155 A3 1.89593 0.00002 0.00425 0.00032 0.00462 1.90055 A4 2.11894 -0.00009 0.00069 -0.00034 0.00037 2.11931 A5 2.14311 -0.00005 -0.00073 -0.00008 -0.00084 2.14227 A6 2.11894 -0.00009 0.00070 -0.00034 0.00037 2.11931 A7 2.02110 0.00014 0.00001 0.00044 0.00045 2.02155 A8 1.89596 0.00002 0.00425 0.00032 0.00462 1.90058 A9 2.04366 0.00021 -0.00148 0.00084 -0.00063 2.04303 A10 2.11494 -0.00016 0.00113 -0.00051 0.00069 2.11563 A11 2.12453 -0.00006 0.00040 -0.00035 -0.00004 2.12449 A12 1.46911 0.00012 0.00030 -0.00173 -0.00141 1.46770 A13 2.05862 -0.00021 -0.00879 -0.00276 -0.01153 2.04709 A14 2.02109 0.00014 -0.00087 0.00065 -0.00022 2.02087 A15 2.12030 -0.00012 0.00082 -0.00046 0.00038 2.12068 A16 2.14178 -0.00002 0.00004 -0.00018 -0.00014 2.14164 A17 2.14178 -0.00002 0.00004 -0.00018 -0.00014 2.14164 A18 2.12030 -0.00012 0.00082 -0.00046 0.00038 2.12068 A19 2.02109 0.00014 -0.00087 0.00065 -0.00022 2.02087 A20 2.04366 0.00021 -0.00148 0.00084 -0.00063 2.04303 A21 2.11494 -0.00016 0.00113 -0.00051 0.00069 2.11563 A22 2.12453 -0.00006 0.00040 -0.00035 -0.00005 2.12449 A23 1.46914 0.00012 0.00030 -0.00174 -0.00141 1.46773 A24 2.05856 -0.00021 -0.00879 -0.00276 -0.01152 2.04704 A25 2.21701 -0.00014 0.00224 -0.00069 0.00156 2.21857 A26 1.90306 -0.00003 -0.00029 -0.00006 -0.00038 1.90268 A27 2.16302 0.00017 -0.00195 0.00078 -0.00116 2.16186 A28 1.90828 0.00000 0.00014 -0.00003 0.00011 1.90839 A29 2.20433 -0.00010 0.00274 -0.00068 0.00206 2.20639 A30 2.17057 0.00010 -0.00288 0.00072 -0.00217 2.16840 A31 1.90828 0.00000 0.00014 -0.00003 0.00011 1.90839 A32 2.17057 0.00010 -0.00288 0.00072 -0.00217 2.16840 A33 2.20433 -0.00010 0.00274 -0.00068 0.00206 2.20639 A34 2.21701 -0.00014 0.00224 -0.00069 0.00156 2.21857 A35 1.90306 -0.00003 -0.00029 -0.00007 -0.00038 1.90268 A36 2.16302 0.00017 -0.00195 0.00078 -0.00116 2.16186 A37 1.80194 0.00005 0.00038 0.00017 0.00057 1.80250 A38 1.96449 -0.00001 -0.00242 -0.00196 -0.00434 1.96014 A39 1.94616 0.00002 0.00328 0.00132 0.00460 1.95076 A40 1.96449 -0.00001 -0.00242 -0.00196 -0.00434 1.96014 A41 1.94616 0.00002 0.00328 0.00133 0.00459 1.95076 A42 1.84389 -0.00006 -0.00196 0.00108 -0.00089 1.84300 A43 0.80003 -0.00008 -0.00589 -0.00461 -0.01041 0.78962 A44 2.59570 0.00014 0.00352 0.00253 0.00601 2.60171 A45 0.80004 -0.00008 -0.00589 -0.00461 -0.01041 0.78963 A46 2.59565 0.00014 0.00352 0.00253 0.00601 2.60166 A47 0.91478 -0.00013 -0.00550 -0.00450 -0.00993 0.90485 A48 2.13164 0.00019 0.00668 0.00492 0.01153 2.14318 A49 2.13170 0.00019 0.00668 0.00492 0.01153 2.14323 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13265 -0.00005 -0.00475 0.00193 -0.00279 3.12986 D3 -3.13265 0.00005 0.00475 -0.00193 0.00279 -3.12986 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.12457 0.00011 0.00866 0.00002 0.00865 3.13322 D6 -0.02876 0.00020 0.01173 -0.00115 0.01058 -0.01818 D7 -0.02537 0.00006 0.00422 0.00182 0.00603 -0.01934 D8 3.10448 0.00015 0.00730 0.00065 0.00797 3.11245 D9 2.65865 -0.00004 -0.00120 0.00001 -0.00119 2.65746 D10 -2.22515 0.00007 -0.00110 -0.00033 -0.00140 -2.22655 D11 0.02537 -0.00006 -0.00422 -0.00182 -0.00603 0.01934 D12 -3.10448 -0.00015 -0.00730 -0.00065 -0.00797 -3.11245 D13 -3.12457 -0.00011 -0.00866 -0.00002 -0.00865 -3.13322 D14 0.02877 -0.00020 -0.01173 0.00115 -0.01059 0.01818 D15 -2.65864 0.00004 0.00120 -0.00001 0.00119 -2.65745 D16 2.22493 -0.00007 0.00110 0.00033 0.00141 2.22634 D17 3.12221 -0.00001 0.00148 0.00116 0.00262 3.12483 D18 -0.02539 0.00006 0.00423 0.00182 0.00604 -0.01935 D19 -0.03119 0.00009 0.00458 -0.00002 0.00457 -0.02662 D20 3.10438 0.00015 0.00733 0.00065 0.00799 3.11238 D21 2.05263 -0.00009 -0.00566 -0.00454 -0.01015 2.04248 D22 -1.09497 -0.00002 -0.00291 -0.00387 -0.00673 -1.10170 D23 1.61414 0.00008 -0.00197 0.00100 -0.00097 1.61317 D24 1.00640 0.00009 -0.00061 0.00185 0.00123 1.00763 D25 -0.87879 0.00001 -0.00316 0.00014 -0.00298 -0.88177 D26 -2.52274 0.00004 -0.00334 -0.00100 -0.00430 -2.52704 D27 -3.13049 0.00005 -0.00198 -0.00015 -0.00209 -3.13258 D28 1.26751 -0.00003 -0.00453 -0.00186 -0.00631 1.26120 D29 -3.13516 -0.00007 -0.00291 -0.00072 -0.00366 -3.13882 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.13516 0.00007 0.00291 0.00072 0.00366 3.13882 D33 0.02539 -0.00006 -0.00422 -0.00182 -0.00604 0.01935 D34 -3.10439 -0.00015 -0.00733 -0.00065 -0.00799 -3.11238 D35 1.09501 0.00002 0.00291 0.00387 0.00673 1.10174 D36 -3.12221 0.00001 -0.00148 -0.00116 -0.00262 -3.12483 D37 0.03119 -0.00009 -0.00458 0.00002 -0.00457 0.02662 D38 -2.05259 0.00009 0.00566 0.00454 0.01015 -2.04244 D39 -1.61412 -0.00008 0.00197 -0.00100 0.00097 -1.61315 D40 -1.00640 -0.00009 0.00061 -0.00185 -0.00123 -1.00763 D41 0.87868 -0.00001 0.00316 -0.00014 0.00299 0.88167 D42 2.52276 -0.00004 0.00334 0.00100 0.00430 2.52706 D43 3.13049 -0.00005 0.00198 0.00015 0.00209 3.13258 D44 -1.26762 0.00003 0.00453 0.00186 0.00631 -1.26131 D45 -3.13758 -0.00001 0.00145 -0.00183 -0.00038 -3.13795 D46 0.00094 0.00000 0.00144 -0.00020 0.00123 0.00217 D47 -0.01051 -0.00004 0.00131 -0.00047 0.00085 -0.00966 D48 3.12801 -0.00002 0.00130 0.00116 0.00245 3.13046 D49 0.01597 0.00006 -0.00200 0.00072 -0.00128 0.01469 D50 2.13887 0.00006 -0.00587 -0.00258 -0.00845 2.13042 D51 -2.07561 -0.00001 -0.00777 -0.00161 -0.00937 -2.08498 D52 -3.13960 0.00003 -0.00209 0.00202 -0.00007 -3.13967 D53 -1.01670 0.00004 -0.00596 -0.00128 -0.00724 -1.02394 D54 1.05201 -0.00003 -0.00786 -0.00031 -0.00817 1.04384 D55 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D56 3.13859 0.00001 -0.00002 0.00159 0.00157 3.14016 D57 -3.13859 -0.00001 0.00002 -0.00160 -0.00158 -3.14017 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 3.13758 0.00001 -0.00146 0.00184 0.00038 3.13796 D60 0.01051 0.00004 -0.00132 0.00049 -0.00084 0.00967 D61 -0.00094 0.00000 -0.00144 0.00020 -0.00123 -0.00217 D62 -3.12801 0.00002 -0.00130 -0.00115 -0.00245 -3.13046 D63 -0.01597 -0.00006 0.00200 -0.00073 0.00127 -0.01470 D64 -2.13887 -0.00006 0.00587 0.00257 0.00844 -2.13043 D65 2.07561 0.00001 0.00778 0.00160 0.00937 2.08498 D66 3.13960 -0.00003 0.00209 -0.00202 0.00008 3.13967 D67 1.01670 -0.00004 0.00596 0.00128 0.00725 1.02395 D68 -1.05201 0.00003 0.00786 0.00031 0.00818 -1.04384 D69 -1.45287 -0.00012 0.00274 0.00249 0.00520 -1.44768 D70 -0.57465 0.00008 -0.00015 -0.00009 -0.00017 -0.57482 D71 -0.46520 -0.00003 0.00044 0.00030 0.00079 -0.46441 D72 -1.56244 -0.00001 0.00214 0.00211 0.00423 -1.55821 D73 0.57480 -0.00008 0.00014 0.00009 0.00017 0.57497 D74 1.45303 0.00012 -0.00275 -0.00248 -0.00520 1.44783 D75 1.56247 0.00001 -0.00215 -0.00210 -0.00423 1.55824 D76 0.46523 0.00003 -0.00045 -0.00029 -0.00079 0.46444 D77 2.70256 -0.00010 0.00144 0.00129 0.00268 2.70524 D78 -2.70240 0.00010 -0.00145 -0.00128 -0.00269 -2.70509 D79 -2.59296 -0.00001 -0.00086 -0.00090 -0.00172 -2.59468 D80 2.59299 0.00001 0.00085 0.00091 0.00172 2.59470 Item Value Threshold Converged? Maximum Force 0.000836 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.049971 0.001800 NO RMS Displacement 0.015946 0.001200 NO Predicted change in Energy=-3.538516D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.278421 0.670777 0.480666 2 1 0 -2.867479 1.258357 1.179839 3 6 0 -2.277958 -0.672366 0.480627 4 1 0 -2.866610 -1.260393 1.179765 5 6 0 -1.470531 -1.448579 -0.500894 6 6 0 -0.646720 -0.671942 -1.462668 7 1 0 -0.053982 -1.258424 -2.158140 8 6 0 -0.647183 0.671591 -1.462629 9 1 0 -0.054849 1.258522 -2.158066 10 6 0 -1.471529 1.447604 -0.500809 11 8 0 -1.496387 -2.672214 -0.517003 12 8 0 -1.498227 2.671221 -0.516845 13 6 0 2.076613 -1.180860 0.956730 14 6 0 2.817927 -0.733467 -0.079132 15 6 0 2.817482 0.735278 -0.079141 16 6 0 2.075892 1.182235 0.956711 17 1 0 1.886898 -2.213219 1.227624 18 1 0 3.341464 -1.344087 -0.808084 19 1 0 3.340650 1.346205 -0.808101 20 1 0 1.885547 2.214482 1.227590 21 6 0 1.543174 0.000531 1.725125 22 1 0 0.443493 0.000194 1.781893 23 1 0 1.893436 0.000648 2.768855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086776 0.000000 3 C 1.343142 2.136381 0.000000 4 H 2.136381 2.518750 1.086776 0.000000 5 C 2.471400 3.479056 1.489238 2.192959 0.000000 6 C 2.870869 3.954828 2.537189 3.500948 1.485543 7 H 3.953889 5.039053 3.500374 4.364916 2.188431 8 C 2.537190 3.500949 2.870869 3.954828 2.469404 9 H 3.500374 4.364916 3.953889 5.039052 3.475452 10 C 1.489238 2.192959 2.471399 3.479056 2.896183 11 O 3.575263 4.495392 2.367595 2.598032 1.224013 12 O 2.367596 2.598032 3.575262 4.495392 4.119924 13 C 4.756208 5.517572 4.409935 4.948891 3.844291 14 C 5.315829 6.154365 5.126900 5.846061 4.368081 15 C 5.126965 5.846146 5.315854 6.154384 4.830544 16 C 4.410017 4.948989 4.756280 5.517654 4.650043 17 H 5.121060 5.887123 4.503138 4.848299 3.852891 18 H 6.107672 7.019652 5.804298 6.519105 4.822922 19 H 5.804402 6.519239 6.107716 7.019689 5.572491 20 H 4.503283 4.848475 5.121193 5.887278 5.260127 21 C 4.074616 4.618800 4.074630 4.618824 4.017150 22 H 3.090581 3.592768 3.090619 3.592829 3.312635 23 H 4.805130 5.174275 4.805150 5.174309 4.909969 6 7 8 9 10 6 C 0.000000 7 H 1.085808 0.000000 8 C 1.343534 2.135552 0.000000 9 H 2.135552 2.516946 1.085808 0.000000 10 C 2.469405 3.475453 1.485543 2.188432 0.000000 11 O 2.370085 2.602434 3.577204 4.496866 4.119924 12 O 3.577204 4.496866 2.370085 2.602434 1.224013 13 C 3.678183 3.774635 4.087045 4.493959 4.650005 14 C 3.731184 3.584092 3.986883 4.067288 4.830560 15 C 3.986867 4.067233 3.731219 3.584132 4.368160 16 C 4.087050 4.493937 3.678192 3.774614 3.844343 17 H 4.004051 4.017716 4.688406 5.223625 5.260050 18 H 4.097056 3.655002 4.516712 4.486755 5.572508 19 H 4.516691 4.486671 4.097111 3.655066 4.823046 20 H 4.688423 5.223602 4.004062 4.017669 3.852976 21 C 3.925542 4.383562 3.925526 4.383536 4.017117 22 H 3.488196 4.165988 3.488161 4.165935 3.312557 23 H 4.981020 5.445455 4.981001 5.445422 4.909926 11 12 13 14 15 11 O 0.000000 12 O 5.343435 0.000000 13 C 4.142748 5.457969 0.000000 14 C 4.750134 5.514768 1.350080 0.000000 15 C 5.514725 4.750242 2.300760 1.468745 0.000000 16 C 5.458001 4.142797 2.363094 2.300760 1.350080 17 H 3.834190 6.193544 1.084039 2.182680 3.356673 18 H 5.025281 6.295246 2.177397 1.085504 2.264878 19 H 6.295185 5.025457 3.331437 2.264877 1.085504 20 H 6.193616 3.834265 3.411483 3.356673 2.182680 21 C 4.627054 4.627000 1.506875 2.327894 2.327894 22 H 4.023658 4.023538 2.177811 3.104771 3.104773 23 H 5.425123 5.425050 2.171016 3.082959 3.082957 16 17 18 19 20 16 C 0.000000 17 H 3.411483 0.000000 18 H 3.331437 2.648633 0.000000 19 H 2.177397 4.350525 2.690292 0.000000 20 H 1.084039 4.427701 4.350525 2.648634 0.000000 21 C 1.506875 2.294851 3.385113 3.385113 2.294851 22 H 2.177813 2.699968 4.112579 4.112582 2.699971 23 H 2.171015 2.697526 4.086513 4.086510 2.697522 21 22 23 21 C 0.000000 22 H 1.101144 0.000000 23 H 1.100935 1.753975 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.105571 -0.671562 -0.958557 2 1 0 -2.536140 -1.259363 -1.764897 3 6 0 -2.105560 0.671580 -0.958557 4 1 0 -2.536119 1.259388 -1.764897 5 6 0 -1.520182 1.448096 0.169354 6 6 0 -0.914171 0.671766 1.281515 7 1 0 -0.479232 1.258469 2.085000 8 6 0 -0.914181 -0.671767 1.281515 9 1 0 -0.479252 -1.258477 2.085000 10 6 0 -1.520205 -1.448087 0.169354 11 8 0 -1.549219 2.671722 0.179610 12 8 0 -1.549259 -2.671713 0.179609 13 6 0 2.252643 1.181526 -0.518614 14 6 0 2.762446 0.734415 0.648823 15 6 0 2.762484 -0.734330 0.648887 16 6 0 2.252697 -1.181568 -0.518508 17 1 0 2.123085 2.213813 -0.823145 18 1 0 3.122726 1.345234 1.470661 19 1 0 3.122795 -1.345058 1.470778 20 1 0 2.123187 -2.213888 -0.822948 21 6 0 1.891065 -0.000068 -1.381034 22 1 0 0.827240 -0.000103 -1.665278 23 1 0 2.450749 -0.000099 -2.329091 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0142637 0.6423505 0.4945597 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 717.0446255498 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= 215 RedAO= T EigKep= 5.84D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Trans_states_complab\exo_reactants_B3LYP_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.001883 0.000000 Ang= -0.22 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. 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) = -575.554276308 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0094 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 -0.000021275 0.000718293 -0.000206715 2 1 -0.000016300 -0.000024771 -0.000041687 3 6 -0.000020854 -0.000718351 -0.000206726 4 1 -0.000016315 0.000024766 -0.000041677 5 6 -0.000172529 0.002606213 -0.000137389 6 6 -0.000154675 -0.000792288 0.000118605 7 1 0.000047076 0.000077792 -0.000000617 8 6 -0.000155303 0.000792243 0.000118681 9 1 0.000047145 -0.000077750 -0.000000618 10 6 -0.000170666 -0.002606451 -0.000137714 11 8 0.000096732 -0.001554412 0.000213115 12 8 0.000095639 0.001554600 0.000213210 13 6 -0.000250756 -0.000001850 0.000751706 14 6 0.000268969 0.000557226 -0.000506803 15 6 0.000268616 -0.000557126 -0.000507388 16 6 -0.000250463 0.000001728 0.000752115 17 1 0.000120920 0.000012409 -0.000254841 18 1 -0.000113138 -0.000171317 0.000211632 19 1 -0.000113303 0.000171260 0.000211616 20 1 0.000120962 -0.000012348 -0.000254841 21 6 -0.000446981 -0.000000053 -0.000337288 22 1 0.000619447 0.000000197 -0.000063759 23 1 0.000217052 -0.000000010 0.000107385 ------------------------------------------------------------------- Cartesian Forces: Max 0.002606451 RMS 0.000598622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001549217 RMS 0.000219536 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -5.95D-05 DEPred=-3.54D-05 R= 1.68D+00 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 1.3224D+00 5.0539D-01 Trust test= 1.68D+00 RLast= 1.68D-01 DXMaxT set to 7.86D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00124 0.00230 0.00599 0.01156 0.01197 Eigenvalues --- 0.01238 0.01469 0.01591 0.01770 0.01781 Eigenvalues --- 0.01845 0.01886 0.01894 0.02121 0.02221 Eigenvalues --- 0.02472 0.03219 0.03741 0.03906 0.04809 Eigenvalues --- 0.05054 0.05833 0.06913 0.07427 0.08042 Eigenvalues --- 0.08060 0.09651 0.09846 0.10110 0.15977 Eigenvalues --- 0.15998 0.16000 0.16000 0.16053 0.16955 Eigenvalues --- 0.17732 0.17931 0.18713 0.20159 0.21999 Eigenvalues --- 0.28000 0.28926 0.29054 0.30110 0.30516 Eigenvalues --- 0.31490 0.33114 0.33709 0.34296 0.34436 Eigenvalues --- 0.34459 0.34473 0.34778 0.36658 0.36749 Eigenvalues --- 0.36785 0.40200 0.47973 0.49616 0.53714 Eigenvalues --- 0.57394 1.00294 1.14332 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.08057599D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.07199 -5.02853 2.36828 0.77831 -0.19006 Iteration 1 RMS(Cart)= 0.01995124 RMS(Int)= 0.00007848 Iteration 2 RMS(Cart)= 0.00011146 RMS(Int)= 0.00005173 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05371 -0.00003 -0.00032 0.00002 -0.00030 2.05341 R2 2.53817 0.00018 0.00042 0.00010 0.00039 2.53856 R3 2.81425 -0.00045 -0.00148 -0.00032 -0.00185 2.81240 R4 5.84035 0.00022 0.10434 0.01605 0.12040 5.96075 R5 2.05371 -0.00003 -0.00032 0.00002 -0.00030 2.05341 R6 2.81425 -0.00045 -0.00148 -0.00032 -0.00185 2.81240 R7 5.84042 0.00022 0.10433 0.01604 0.12039 5.96081 R8 2.80727 -0.00039 -0.00063 -0.00041 -0.00107 2.80620 R9 2.31305 0.00155 0.00170 -0.00009 0.00161 2.31466 R10 6.25997 -0.00004 0.06635 0.00626 0.07268 6.33265 R11 2.05188 -0.00002 -0.00017 -0.00002 -0.00019 2.05169 R12 2.53891 0.00023 0.00039 0.00013 0.00045 2.53936 R13 2.05188 -0.00002 -0.00017 -0.00002 -0.00019 2.05169 R14 2.80727 -0.00039 -0.00063 -0.00041 -0.00107 2.80620 R15 2.31305 0.00155 0.00170 -0.00009 0.00161 2.31466 R16 6.25982 -0.00004 0.06636 0.00627 0.07270 6.33252 R17 2.55128 0.00033 -0.00041 0.00054 0.00014 2.55142 R18 2.04854 -0.00010 0.00025 -0.00019 0.00006 2.04860 R19 2.84758 -0.00015 -0.00102 0.00052 -0.00049 2.84709 R20 2.77553 -0.00032 0.00020 -0.00041 -0.00022 2.77530 R21 2.05131 -0.00010 0.00020 -0.00006 0.00014 2.05145 R22 2.55128 0.00033 -0.00041 0.00054 0.00014 2.55142 R23 2.05131 -0.00010 0.00020 -0.00006 0.00014 2.05145 R24 2.04854 -0.00010 0.00025 -0.00019 0.00006 2.04860 R25 2.84758 -0.00015 -0.00102 0.00052 -0.00049 2.84709 R26 2.08086 -0.00019 -0.00047 0.00007 -0.00039 2.08047 R27 2.08047 0.00017 0.00004 -0.00010 -0.00006 2.08040 A1 2.14227 0.00001 -0.00093 0.00091 -0.00003 2.14224 A2 2.02155 0.00010 0.00164 -0.00084 0.00088 2.02243 A3 1.90055 -0.00001 0.00515 0.00106 0.00627 1.90682 A4 2.11931 -0.00011 -0.00071 -0.00005 -0.00083 2.11849 A5 2.14227 0.00001 -0.00093 0.00091 -0.00003 2.14224 A6 2.11931 -0.00011 -0.00071 -0.00005 -0.00083 2.11849 A7 2.02155 0.00010 0.00164 -0.00084 0.00087 2.02243 A8 1.90058 -0.00001 0.00515 0.00106 0.00626 1.90684 A9 2.04303 0.00025 0.00189 0.00010 0.00196 2.04499 A10 2.11563 -0.00017 -0.00085 -0.00013 -0.00081 2.11482 A11 2.12449 -0.00008 -0.00106 0.00006 -0.00113 2.12336 A12 1.46770 0.00009 -0.00174 -0.00247 -0.00428 1.46343 A13 2.04709 -0.00017 -0.01446 -0.00304 -0.01751 2.02958 A14 2.02087 0.00015 0.00162 -0.00054 0.00110 2.02196 A15 2.12068 -0.00014 -0.00089 -0.00004 -0.00101 2.11967 A16 2.14164 -0.00002 -0.00067 0.00058 -0.00009 2.14155 A17 2.14164 -0.00002 -0.00067 0.00058 -0.00009 2.14155 A18 2.12068 -0.00014 -0.00089 -0.00004 -0.00101 2.11967 A19 2.02087 0.00015 0.00162 -0.00054 0.00110 2.02196 A20 2.04303 0.00025 0.00189 0.00010 0.00196 2.04499 A21 2.11563 -0.00017 -0.00085 -0.00013 -0.00081 2.11482 A22 2.12449 -0.00008 -0.00106 0.00006 -0.00113 2.12336 A23 1.46773 0.00009 -0.00174 -0.00247 -0.00428 1.46345 A24 2.04704 -0.00017 -0.01445 -0.00305 -0.01750 2.02954 A25 2.21857 -0.00029 -0.00137 -0.00034 -0.00172 2.21685 A26 1.90268 0.00005 -0.00046 0.00071 0.00027 1.90294 A27 2.16186 0.00024 0.00187 -0.00037 0.00149 2.16335 A28 1.90839 -0.00004 0.00001 -0.00018 -0.00018 1.90822 A29 2.20639 -0.00026 -0.00081 -0.00041 -0.00122 2.20517 A30 2.16840 0.00030 0.00080 0.00059 0.00139 2.16979 A31 1.90839 -0.00004 0.00001 -0.00018 -0.00018 1.90822 A32 2.16840 0.00030 0.00080 0.00059 0.00139 2.16979 A33 2.20639 -0.00026 -0.00081 -0.00041 -0.00122 2.20517 A34 2.21857 -0.00029 -0.00137 -0.00034 -0.00172 2.21685 A35 1.90268 0.00005 -0.00046 0.00071 0.00027 1.90294 A36 2.16186 0.00024 0.00187 -0.00037 0.00149 2.16335 A37 1.80250 -0.00002 0.00089 -0.00099 -0.00012 1.80238 A38 1.96014 0.00004 -0.00355 0.00069 -0.00289 1.95726 A39 1.95076 -0.00006 0.00316 -0.00065 0.00253 1.95329 A40 1.96014 0.00004 -0.00355 0.00069 -0.00289 1.95726 A41 1.95076 -0.00006 0.00316 -0.00065 0.00253 1.95328 A42 1.84300 0.00005 -0.00005 0.00086 0.00082 1.84382 A43 0.78962 -0.00008 -0.01160 -0.00145 -0.01290 0.77672 A44 2.60171 0.00005 0.00660 0.00040 0.00693 2.60864 A45 0.78963 -0.00008 -0.01160 -0.00145 -0.01290 0.77673 A46 2.60166 0.00005 0.00660 0.00040 0.00693 2.60859 A47 0.90485 -0.00014 -0.01115 -0.00106 -0.01211 0.89274 A48 2.14318 0.00012 0.01269 0.00117 0.01376 2.15693 A49 2.14323 0.00012 0.01268 0.00117 0.01375 2.15699 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12986 0.00002 0.00087 0.00175 0.00264 3.13250 D3 -3.12986 -0.00002 -0.00087 -0.00175 -0.00264 -3.13250 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.13322 0.00002 0.00853 -0.00102 0.00750 3.14072 D6 -0.01818 0.00009 0.00993 0.00137 0.01129 -0.00689 D7 -0.01934 0.00003 0.00932 0.00063 0.00997 -0.00937 D8 3.11245 0.00010 0.01072 0.00301 0.01376 3.12621 D9 2.65746 0.00000 -0.00115 0.00078 -0.00037 2.65709 D10 -2.22655 0.00007 -0.00167 0.00029 -0.00131 -2.22787 D11 0.01934 -0.00003 -0.00932 -0.00063 -0.00997 0.00937 D12 -3.11245 -0.00010 -0.01072 -0.00301 -0.01376 -3.12620 D13 -3.13322 -0.00002 -0.00852 0.00101 -0.00750 -3.14072 D14 0.01818 -0.00009 -0.00993 -0.00137 -0.01129 0.00689 D15 -2.65745 0.00000 0.00115 -0.00078 0.00037 -2.65708 D16 2.22634 -0.00007 0.00168 -0.00029 0.00132 2.22766 D17 3.12483 0.00000 0.00402 0.00064 0.00465 3.12949 D18 -0.01935 0.00003 0.00933 0.00063 0.00998 -0.00938 D19 -0.02662 0.00007 0.00543 0.00303 0.00847 -0.01816 D20 3.11238 0.00010 0.01074 0.00302 0.01379 3.12617 D21 2.04248 -0.00009 -0.01323 -0.00219 -0.01541 2.02707 D22 -1.10170 -0.00005 -0.00792 -0.00221 -0.01008 -1.11179 D23 1.61317 0.00009 0.00069 0.00099 0.00165 1.61482 D24 1.00763 0.00012 0.00300 0.00140 0.00437 1.01200 D25 -0.88177 0.00010 -0.00153 0.00099 -0.00047 -0.88225 D26 -2.52704 0.00002 -0.00448 -0.00093 -0.00536 -2.53240 D27 -3.13258 0.00005 -0.00217 -0.00053 -0.00264 -3.13522 D28 1.26120 0.00002 -0.00670 -0.00093 -0.00748 1.25372 D29 -3.13882 -0.00004 -0.00570 0.00001 -0.00570 3.13867 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.13882 0.00004 0.00570 -0.00001 0.00569 -3.13867 D33 0.01935 -0.00003 -0.00933 -0.00063 -0.00998 0.00938 D34 -3.11238 -0.00010 -0.01074 -0.00303 -0.01379 -3.12617 D35 1.10174 0.00005 0.00792 0.00220 0.01008 1.11182 D36 -3.12483 0.00000 -0.00402 -0.00064 -0.00465 -3.12948 D37 0.02662 -0.00007 -0.00543 -0.00304 -0.00847 0.01816 D38 -2.04244 0.00009 0.01323 0.00219 0.01540 -2.02704 D39 -1.61315 -0.00009 -0.00069 -0.00099 -0.00165 -1.61481 D40 -1.00763 -0.00012 -0.00300 -0.00140 -0.00437 -1.01200 D41 0.88167 -0.00010 0.00153 -0.00100 0.00047 0.88214 D42 2.52706 -0.00002 0.00448 0.00093 0.00535 2.53241 D43 3.13258 -0.00005 0.00217 0.00053 0.00264 3.13522 D44 -1.26131 -0.00002 0.00670 0.00093 0.00748 -1.25383 D45 -3.13795 0.00001 -0.00289 0.00218 -0.00070 -3.13866 D46 0.00217 -0.00003 -0.00040 -0.00144 -0.00184 0.00033 D47 -0.00966 0.00004 0.00042 0.00204 0.00246 -0.00720 D48 3.13046 0.00001 0.00291 -0.00158 0.00133 3.13179 D49 0.01469 -0.00007 -0.00062 -0.00315 -0.00377 0.01092 D50 2.13042 0.00000 -0.00623 -0.00258 -0.00881 2.12161 D51 -2.08498 0.00005 -0.00654 -0.00146 -0.00800 -2.09298 D52 -3.13967 -0.00004 0.00253 -0.00329 -0.00076 -3.14043 D53 -1.02394 0.00002 -0.00308 -0.00272 -0.00580 -1.02974 D54 1.04384 0.00008 -0.00338 -0.00160 -0.00498 1.03886 D55 -0.00001 0.00000 -0.00002 0.00005 0.00003 0.00003 D56 3.14016 -0.00003 0.00242 -0.00353 -0.00112 3.13905 D57 -3.14017 0.00003 -0.00243 0.00358 0.00114 -3.13902 D58 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D59 3.13796 -0.00001 0.00290 -0.00222 0.00067 3.13863 D60 0.00967 -0.00004 -0.00039 -0.00212 -0.00252 0.00715 D61 -0.00217 0.00003 0.00039 0.00146 0.00185 -0.00032 D62 -3.13046 -0.00001 -0.00290 0.00156 -0.00134 -3.13180 D63 -0.01470 0.00007 0.00061 0.00319 0.00380 -0.01090 D64 -2.13043 0.00000 0.00622 0.00261 0.00884 -2.12159 D65 2.08498 -0.00005 0.00652 0.00149 0.00802 2.09300 D66 3.13967 0.00004 -0.00253 0.00329 0.00076 3.14043 D67 1.02395 -0.00002 0.00309 0.00271 0.00580 1.02974 D68 -1.04384 -0.00008 0.00339 0.00159 0.00498 -1.03886 D69 -1.44768 -0.00007 0.00492 0.00111 0.00594 -1.44174 D70 -0.57482 0.00004 -0.00133 -0.00079 -0.00204 -0.57686 D71 -0.46441 -0.00006 -0.00020 -0.00004 -0.00021 -0.46462 D72 -1.55821 0.00003 0.00380 0.00036 0.00411 -1.55410 D73 0.57497 -0.00004 0.00134 0.00077 0.00203 0.57700 D74 1.44783 0.00007 -0.00491 -0.00114 -0.00595 1.44188 D75 1.55824 -0.00003 -0.00378 -0.00039 -0.00411 1.55413 D76 0.46444 0.00006 0.00022 0.00002 0.00020 0.46464 D77 2.70524 -0.00005 0.00313 0.00094 0.00398 2.70922 D78 -2.70509 0.00005 -0.00312 -0.00096 -0.00400 -2.70909 D79 -2.59468 -0.00004 -0.00199 -0.00021 -0.00216 -2.59684 D80 2.59470 0.00004 0.00201 0.00019 0.00215 2.59686 Item Value Threshold Converged? Maximum Force 0.001549 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.070320 0.001800 NO RMS Displacement 0.019939 0.001200 NO Predicted change in Energy=-9.363554D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.310461 0.670871 0.467049 2 1 0 -2.904691 1.258337 1.161678 3 6 0 -2.309997 -0.672477 0.467010 4 1 0 -2.903818 -1.260394 1.161605 5 6 0 -1.492751 -1.447128 -0.506100 6 6 0 -0.668992 -0.672066 -1.468311 7 1 0 -0.072500 -1.258412 -2.160526 8 6 0 -0.669457 0.671707 -1.468272 9 1 0 -0.073370 1.258506 -2.160452 10 6 0 -1.493753 1.446143 -0.506017 11 8 0 -1.507527 -2.671885 -0.513114 12 8 0 -1.509373 2.670891 -0.512958 13 6 0 2.105047 -1.180594 0.966264 14 6 0 2.840123 -0.733404 -0.074214 15 6 0 2.839655 0.735224 -0.074239 16 6 0 2.104324 1.181981 0.966244 17 1 0 1.917423 -2.213493 1.236676 18 1 0 3.359582 -1.345316 -0.805109 19 1 0 3.358728 1.347442 -0.805152 20 1 0 1.916067 2.214770 1.236641 21 6 0 1.573433 0.000537 1.735810 22 1 0 0.473785 0.000199 1.789070 23 1 0 1.921224 0.000654 2.780331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086616 0.000000 3 C 1.343347 2.136414 0.000000 4 H 2.136414 2.518731 1.086616 0.000000 5 C 2.470140 3.477729 1.488261 2.192538 0.000000 6 C 2.871153 3.954952 2.537393 3.501005 1.484975 7 H 3.954081 5.039084 3.500522 4.364965 2.188573 8 C 2.537393 3.501006 2.871153 3.954951 2.468410 9 H 3.500522 4.364965 3.954080 5.039083 3.474475 10 C 1.488260 2.192538 2.470139 3.477728 2.893272 11 O 3.574834 4.494846 2.366904 2.597425 1.224866 12 O 2.366905 2.597427 3.574834 4.494846 4.118058 13 C 4.813923 5.575307 4.472142 5.013309 3.896543 14 C 5.365955 6.204623 5.178839 5.898969 4.412452 15 C 5.178884 5.899038 5.365956 6.204619 4.870206 16 C 4.472221 5.013407 4.813987 5.575379 4.692436 17 H 5.175605 5.942391 4.564887 4.915119 3.905620 18 H 6.150836 7.063170 5.849369 6.565467 4.862603 19 H 5.849440 6.565575 6.150846 7.063174 5.606773 20 H 4.565023 4.915291 5.175725 5.942532 5.297800 21 C 4.140499 4.686713 4.140510 4.686730 4.064896 22 H 3.154294 3.659321 3.154326 3.659373 3.351094 23 H 4.869048 5.243211 4.869064 5.243239 4.954990 6 7 8 9 10 6 C 0.000000 7 H 1.085710 0.000000 8 C 1.343773 2.135634 0.000000 9 H 2.135634 2.516919 1.085710 0.000000 10 C 2.468411 3.474476 1.484975 2.188572 0.000000 11 O 2.369561 2.602148 3.576912 4.496500 4.118058 12 O 3.576912 4.496499 2.369561 2.602147 1.224866 13 C 3.725728 3.811113 4.129874 4.524496 4.692411 14 C 3.776396 3.621009 4.029254 4.099822 4.870253 15 C 4.029207 4.099735 3.776405 3.621026 4.412512 16 C 4.129870 4.524463 3.725736 3.811093 3.896599 17 H 4.047530 4.051291 4.725788 5.249621 5.297739 18 H 4.137936 3.691056 4.554264 4.516858 5.606831 19 H 4.554198 4.516729 4.137949 3.691076 4.862694 20 H 4.725793 5.249584 4.047534 4.051239 3.905702 21 C 3.968281 4.413103 3.968270 4.413083 4.064873 22 H 3.516876 4.181129 3.516846 4.181082 3.351027 23 H 5.021228 5.474692 5.021212 5.474663 4.954956 11 12 13 14 15 11 O 0.000000 12 O 5.342776 0.000000 13 C 4.178900 5.485076 0.000000 14 C 4.780420 5.540743 1.350151 0.000000 15 C 5.540668 4.780515 2.300576 1.468627 0.000000 16 C 5.485093 4.178959 2.362575 2.300576 1.350151 17 H 3.873263 6.217826 1.084070 2.181852 3.356180 18 H 5.053098 6.318385 2.176867 1.085579 2.265643 19 H 6.318284 5.053247 3.331755 2.265643 1.085579 20 H 6.217880 3.873342 3.411350 3.356180 2.181852 21 C 4.657447 4.657407 1.506614 2.327952 2.327952 22 H 4.045453 4.045348 2.175385 3.099929 3.099924 23 H 5.453951 5.453890 2.172551 3.087336 3.087341 16 17 18 19 20 16 C 0.000000 17 H 3.411350 0.000000 18 H 3.331755 2.646213 0.000000 19 H 2.176867 4.350481 2.692758 0.000000 20 H 1.084070 4.428263 4.350481 2.646214 0.000000 21 C 1.506614 2.295516 3.384954 3.384955 2.295516 22 H 2.175387 2.699938 4.107067 4.107061 2.699940 23 H 2.172549 2.699136 4.090951 4.090958 2.699131 21 22 23 21 C 0.000000 22 H 1.100937 0.000000 23 H 1.100901 1.754331 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.134860 -0.671654 -0.955924 2 1 0 -2.569668 -1.259338 -1.759854 3 6 0 -2.134841 0.671694 -0.955922 4 1 0 -2.569631 1.259394 -1.759850 5 6 0 -1.540575 1.446646 0.167117 6 6 0 -0.937158 0.671886 1.281023 7 1 0 -0.499630 1.258451 2.083068 8 6 0 -0.937178 -0.671887 1.281020 9 1 0 -0.499666 -1.258468 2.083063 10 6 0 -1.540617 -1.446626 0.167112 11 8 0 -1.556884 2.671398 0.170747 12 8 0 -1.556959 -2.671378 0.170738 13 6 0 2.286374 1.181259 -0.516317 14 6 0 2.786537 0.734344 0.655439 15 6 0 2.786541 -0.734284 0.655511 16 6 0 2.286413 -1.181316 -0.516215 17 1 0 2.159434 2.214088 -0.820222 18 1 0 3.140615 1.346450 1.479111 19 1 0 3.140627 -1.346307 1.479241 20 1 0 2.159508 -2.214175 -0.820032 21 6 0 1.928714 -0.000071 -1.380276 22 1 0 0.864811 -0.000100 -1.663423 23 1 0 2.488232 -0.000105 -2.328391 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0149129 0.6296465 0.4869934 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 714.7344555009 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= 215 RedAO= T EigKep= 5.84D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Trans_states_complab\exo_reactants_B3LYP_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000001 0.001230 0.000003 Ang= -0.14 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. 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) = -575.554330359 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0094 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 -0.000087353 0.000138058 -0.000117723 2 1 0.000011184 0.000065367 0.000010718 3 6 -0.000087083 -0.000138157 -0.000117564 4 1 0.000011216 -0.000065316 0.000010721 5 6 -0.000029667 0.000798605 -0.000061504 6 6 0.000010981 -0.000146775 0.000139077 7 1 0.000035223 -0.000019033 -0.000025914 8 6 0.000010823 0.000146766 0.000139013 9 1 0.000035154 0.000019009 -0.000025970 10 6 -0.000028697 -0.000798621 -0.000061363 11 8 -0.000012937 -0.000521625 0.000070403 12 8 -0.000013473 0.000521659 0.000070416 13 6 -0.000059195 -0.000194157 0.000359280 14 6 0.000200345 0.000244569 -0.000311369 15 6 0.000204952 -0.000244483 -0.000308195 16 6 -0.000061833 0.000194096 0.000357668 17 1 0.000036940 0.000078446 -0.000129825 18 1 -0.000125208 -0.000045301 0.000174914 19 1 -0.000125101 0.000045221 0.000175062 20 1 0.000036528 -0.000078408 -0.000130162 21 6 -0.000444745 -0.000000004 -0.000345886 22 1 0.000275686 0.000000392 0.000099142 23 1 0.000206261 -0.000000306 0.000029061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000798621 RMS 0.000220059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000521381 RMS 0.000085214 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -5.41D-05 DEPred=-9.36D-06 R= 5.77D+00 TightC=F SS= 1.41D+00 RLast= 2.11D-01 DXNew= 1.3224D+00 6.3377D-01 Trust test= 5.77D+00 RLast= 2.11D-01 DXMaxT set to 7.86D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00096 0.00230 0.00562 0.01155 0.01192 Eigenvalues --- 0.01236 0.01465 0.01573 0.01746 0.01782 Eigenvalues --- 0.01843 0.01886 0.01890 0.02123 0.02209 Eigenvalues --- 0.02609 0.03245 0.03726 0.03909 0.04842 Eigenvalues --- 0.05092 0.05916 0.06859 0.07521 0.08043 Eigenvalues --- 0.08083 0.09636 0.09827 0.10176 0.15846 Eigenvalues --- 0.15999 0.16000 0.16000 0.16046 0.16331 Eigenvalues --- 0.17675 0.17826 0.17977 0.20162 0.22000 Eigenvalues --- 0.28025 0.28783 0.28942 0.30110 0.30394 Eigenvalues --- 0.30524 0.33085 0.33691 0.33995 0.34436 Eigenvalues --- 0.34459 0.34463 0.34771 0.36658 0.36755 Eigenvalues --- 0.36785 0.40228 0.48061 0.49615 0.53503 Eigenvalues --- 0.57078 1.00294 1.01667 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.31212477D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.57279 -0.86581 0.44933 -0.08489 -0.07142 Iteration 1 RMS(Cart)= 0.00913099 RMS(Int)= 0.00002379 Iteration 2 RMS(Cart)= 0.00002857 RMS(Int)= 0.00001891 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05341 0.00004 -0.00009 0.00011 0.00001 2.05342 R2 2.53856 0.00011 0.00014 -0.00007 0.00002 2.53858 R3 2.81240 -0.00011 -0.00100 0.00023 -0.00078 2.81163 R4 5.96075 0.00014 0.04920 0.01034 0.05955 6.02030 R5 2.05341 0.00004 -0.00009 0.00011 0.00001 2.05342 R6 2.81240 -0.00011 -0.00100 0.00023 -0.00078 2.81163 R7 5.96081 0.00014 0.04920 0.01033 0.05954 6.02036 R8 2.80620 -0.00010 -0.00062 0.00019 -0.00044 2.80575 R9 2.31466 0.00052 0.00088 -0.00011 0.00077 2.31544 R10 6.33265 -0.00012 0.02836 0.00204 0.03041 6.36306 R11 2.05169 0.00005 -0.00005 0.00012 0.00007 2.05176 R12 2.53936 0.00006 0.00020 -0.00002 0.00016 2.53952 R13 2.05169 0.00005 -0.00005 0.00012 0.00007 2.05176 R14 2.80620 -0.00010 -0.00062 0.00019 -0.00044 2.80575 R15 2.31466 0.00052 0.00088 -0.00011 0.00077 2.31544 R16 6.33252 -0.00012 0.02837 0.00203 0.03042 6.36294 R17 2.55142 0.00018 0.00026 -0.00007 0.00018 2.55160 R18 2.04860 -0.00011 -0.00012 -0.00008 -0.00020 2.04840 R19 2.84709 -0.00001 -0.00017 0.00016 -0.00001 2.84708 R20 2.77530 -0.00011 -0.00030 0.00014 -0.00016 2.77514 R21 2.05145 -0.00015 -0.00010 -0.00021 -0.00031 2.05114 R22 2.55142 0.00018 0.00026 -0.00007 0.00018 2.55160 R23 2.05145 -0.00015 -0.00010 -0.00021 -0.00031 2.05114 R24 2.04860 -0.00011 -0.00012 -0.00008 -0.00020 2.04840 R25 2.84709 -0.00001 -0.00017 0.00016 -0.00001 2.84708 R26 2.08047 -0.00012 -0.00022 -0.00021 -0.00043 2.08004 R27 2.08040 0.00009 0.00006 -0.00001 0.00005 2.08045 A1 2.14224 0.00004 0.00021 0.00038 0.00058 2.14282 A2 2.02243 -0.00002 0.00024 -0.00030 -0.00006 2.02236 A3 1.90682 0.00006 0.00225 0.00091 0.00318 1.91000 A4 2.11849 -0.00002 -0.00042 -0.00006 -0.00050 2.11799 A5 2.14224 0.00004 0.00021 0.00038 0.00058 2.14282 A6 2.11849 -0.00002 -0.00042 -0.00006 -0.00050 2.11799 A7 2.02243 -0.00002 0.00024 -0.00030 -0.00006 2.02236 A8 1.90684 0.00006 0.00225 0.00091 0.00318 1.91002 A9 2.04499 0.00004 0.00098 0.00012 0.00112 2.04611 A10 2.11482 -0.00005 -0.00045 -0.00024 -0.00064 2.11417 A11 2.12336 0.00001 -0.00052 0.00012 -0.00047 2.12289 A12 1.46343 -0.00008 -0.00231 -0.00283 -0.00517 1.45825 A13 2.02958 -0.00002 -0.00670 -0.00051 -0.00721 2.02237 A14 2.02196 0.00001 0.00046 -0.00011 0.00035 2.02232 A15 2.11967 -0.00002 -0.00052 -0.00006 -0.00060 2.11907 A16 2.14155 0.00000 0.00005 0.00018 0.00024 2.14179 A17 2.14155 0.00000 0.00005 0.00018 0.00024 2.14179 A18 2.11967 -0.00002 -0.00052 -0.00006 -0.00060 2.11907 A19 2.02196 0.00001 0.00046 -0.00011 0.00035 2.02232 A20 2.04499 0.00004 0.00098 0.00012 0.00112 2.04611 A21 2.11482 -0.00005 -0.00045 -0.00024 -0.00064 2.11417 A22 2.12336 0.00001 -0.00052 0.00012 -0.00047 2.12289 A23 1.46345 -0.00008 -0.00232 -0.00282 -0.00517 1.45827 A24 2.02954 -0.00002 -0.00670 -0.00051 -0.00721 2.02233 A25 2.21685 -0.00010 -0.00100 0.00016 -0.00084 2.21601 A26 1.90294 -0.00001 0.00026 -0.00032 -0.00007 1.90287 A27 2.16335 0.00010 0.00076 0.00017 0.00093 2.16428 A28 1.90822 0.00000 -0.00012 0.00015 0.00004 1.90825 A29 2.20517 -0.00016 -0.00086 -0.00045 -0.00131 2.20386 A30 2.16979 0.00016 0.00097 0.00030 0.00127 2.17107 A31 1.90822 0.00000 -0.00012 0.00015 0.00004 1.90825 A32 2.16979 0.00016 0.00097 0.00030 0.00127 2.17107 A33 2.20517 -0.00016 -0.00086 -0.00045 -0.00131 2.20386 A34 2.21685 -0.00010 -0.00100 0.00016 -0.00084 2.21601 A35 1.90294 -0.00001 0.00026 -0.00032 -0.00007 1.90287 A36 2.16335 0.00010 0.00076 0.00017 0.00093 2.16428 A37 1.80238 0.00001 -0.00024 0.00033 0.00008 1.80247 A38 1.95726 0.00001 -0.00092 -0.00007 -0.00099 1.95626 A39 1.95329 -0.00006 0.00065 -0.00046 0.00019 1.95348 A40 1.95726 0.00001 -0.00092 -0.00007 -0.00100 1.95626 A41 1.95328 -0.00006 0.00065 -0.00046 0.00020 1.95348 A42 1.84382 0.00008 0.00075 0.00068 0.00143 1.84525 A43 0.77672 -0.00001 -0.00518 -0.00071 -0.00584 0.77088 A44 2.60864 -0.00004 0.00269 -0.00017 0.00249 2.61113 A45 0.77673 -0.00001 -0.00518 -0.00071 -0.00584 0.77089 A46 2.60859 -0.00004 0.00269 -0.00017 0.00249 2.61108 A47 0.89274 0.00000 -0.00483 -0.00033 -0.00513 0.88762 A48 2.15693 -0.00002 0.00544 0.00018 0.00559 2.16252 A49 2.15699 -0.00002 0.00544 0.00018 0.00559 2.16257 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13250 0.00003 0.00206 0.00184 0.00390 3.13640 D3 -3.13250 -0.00003 -0.00206 -0.00184 -0.00390 -3.13641 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14072 -0.00004 0.00193 -0.00193 0.00000 3.14072 D6 -0.00689 0.00000 0.00322 -0.00132 0.00190 -0.00499 D7 -0.00937 -0.00002 0.00385 -0.00021 0.00365 -0.00572 D8 3.12621 0.00002 0.00514 0.00040 0.00555 3.13176 D9 2.65709 0.00003 0.00010 0.00028 0.00036 2.65745 D10 -2.22787 0.00002 -0.00038 -0.00042 -0.00078 -2.22864 D11 0.00937 0.00002 -0.00386 0.00021 -0.00364 0.00573 D12 -3.12620 -0.00002 -0.00514 -0.00041 -0.00555 -3.13175 D13 -3.14072 0.00004 -0.00193 0.00193 0.00001 -3.14071 D14 0.00689 0.00000 -0.00322 0.00131 -0.00190 0.00499 D15 -2.65708 -0.00003 -0.00010 -0.00028 -0.00036 -2.65745 D16 2.22766 -0.00002 0.00038 0.00043 0.00079 2.22845 D17 3.12949 -0.00001 0.00195 -0.00023 0.00172 3.13120 D18 -0.00938 -0.00002 0.00386 -0.00021 0.00365 -0.00573 D19 -0.01816 0.00003 0.00324 0.00039 0.00364 -0.01452 D20 3.12617 0.00002 0.00515 0.00041 0.00556 3.13173 D21 2.02707 -0.00005 -0.00633 -0.00200 -0.00831 2.01876 D22 -1.11179 -0.00006 -0.00442 -0.00198 -0.00639 -1.11817 D23 1.61482 0.00004 0.00107 0.00130 0.00233 1.61715 D24 1.01200 0.00006 0.00217 0.00150 0.00365 1.01565 D25 -0.88225 0.00008 0.00029 0.00152 0.00181 -0.88044 D26 -2.53240 0.00001 -0.00201 -0.00012 -0.00212 -2.53452 D27 -3.13522 0.00002 -0.00091 0.00008 -0.00080 -3.13602 D28 1.25372 0.00004 -0.00280 0.00009 -0.00264 1.25108 D29 3.13867 0.00001 -0.00204 -0.00001 -0.00206 3.13661 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 -3.13867 -0.00001 0.00204 0.00002 0.00206 -3.13661 D33 0.00938 0.00002 -0.00386 0.00021 -0.00365 0.00573 D34 -3.12617 -0.00002 -0.00515 -0.00040 -0.00556 -3.13173 D35 1.11182 0.00006 0.00442 0.00198 0.00638 1.11821 D36 -3.12948 0.00001 -0.00195 0.00022 -0.00172 -3.13121 D37 0.01816 -0.00003 -0.00324 -0.00039 -0.00363 0.01452 D38 -2.02704 0.00005 0.00633 0.00200 0.00831 -2.01873 D39 -1.61481 -0.00004 -0.00107 -0.00130 -0.00233 -1.61714 D40 -1.01200 -0.00006 -0.00217 -0.00150 -0.00365 -1.01565 D41 0.88214 -0.00008 -0.00029 -0.00151 -0.00180 0.88034 D42 2.53241 -0.00001 0.00201 0.00012 0.00212 2.53453 D43 3.13522 -0.00002 0.00091 -0.00008 0.00080 3.13602 D44 -1.25383 -0.00004 0.00280 -0.00009 0.00265 -1.25118 D45 -3.13866 0.00000 -0.00010 -0.00134 -0.00143 -3.14008 D46 0.00033 -0.00001 -0.00119 0.00026 -0.00093 -0.00059 D47 -0.00720 0.00003 0.00147 -0.00074 0.00073 -0.00647 D48 3.13179 0.00002 0.00038 0.00085 0.00123 3.13302 D49 0.01092 -0.00004 -0.00225 0.00122 -0.00103 0.00989 D50 2.12161 -0.00002 -0.00398 0.00130 -0.00268 2.11893 D51 -2.09298 0.00005 -0.00321 0.00180 -0.00141 -2.09438 D52 -3.14043 -0.00002 -0.00076 0.00180 0.00104 -3.13939 D53 -1.02974 0.00001 -0.00249 0.00187 -0.00062 -1.03036 D54 1.03886 0.00008 -0.00172 0.00238 0.00066 1.03952 D55 0.00003 0.00000 0.00002 -0.00011 -0.00009 -0.00006 D56 3.13905 -0.00001 -0.00107 0.00157 0.00050 3.13955 D57 -3.13902 0.00001 0.00109 -0.00166 -0.00058 -3.13960 D58 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D59 3.13863 0.00000 0.00008 0.00143 0.00151 3.14013 D60 0.00715 -0.00003 -0.00150 0.00091 -0.00059 0.00657 D61 -0.00032 0.00001 0.00119 -0.00030 0.00089 0.00057 D62 -3.13180 -0.00002 -0.00039 -0.00081 -0.00120 -3.13300 D63 -0.01090 0.00004 0.00226 -0.00129 0.00097 -0.00993 D64 -2.12159 0.00002 0.00400 -0.00137 0.00262 -2.11897 D65 2.09300 -0.00005 0.00322 -0.00188 0.00135 2.09435 D66 3.14043 0.00002 0.00076 -0.00179 -0.00103 3.13940 D67 1.02974 -0.00001 0.00249 -0.00187 0.00062 1.03036 D68 -1.03886 -0.00008 0.00172 -0.00237 -0.00066 -1.03951 D69 -1.44174 0.00001 0.00245 0.00080 0.00322 -1.43852 D70 -0.57686 -0.00004 -0.00096 -0.00109 -0.00202 -0.57888 D71 -0.46462 -0.00003 -0.00012 -0.00028 -0.00039 -0.46501 D72 -1.55410 0.00000 0.00162 -0.00001 0.00160 -1.55251 D73 0.57700 0.00004 0.00095 0.00112 0.00204 0.57905 D74 1.44188 -0.00001 -0.00246 -0.00077 -0.00320 1.43868 D75 1.55413 0.00000 -0.00162 0.00004 -0.00157 1.55256 D76 0.46464 0.00003 0.00012 0.00031 0.00042 0.46506 D77 2.70922 0.00002 0.00170 0.00096 0.00263 2.71186 D78 -2.70909 -0.00002 -0.00171 -0.00093 -0.00261 -2.71169 D79 -2.59684 -0.00001 -0.00087 -0.00012 -0.00098 -2.59782 D80 2.59686 0.00001 0.00087 0.00015 0.00101 2.59787 Item Value Threshold Converged? Maximum Force 0.000521 0.000450 NO RMS Force 0.000085 0.000300 YES Maximum Displacement 0.037450 0.001800 NO RMS Displacement 0.009137 0.001200 NO Predicted change in Energy=-7.367138D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.327959 0.670873 0.459739 2 1 0 -2.924501 1.258881 1.151934 3 6 0 -2.327498 -0.672484 0.459710 4 1 0 -2.923636 -1.260931 1.151879 5 6 0 -1.502904 -1.446297 -0.507220 6 6 0 -0.675366 -0.672127 -1.466539 7 1 0 -0.074935 -1.258718 -2.155190 8 6 0 -0.675827 0.671732 -1.466510 9 1 0 -0.075798 1.258764 -2.155135 10 6 0 -1.503894 1.445293 -0.507155 11 8 0 -1.513351 -2.671524 -0.510403 12 8 0 -1.515180 2.670512 -0.510285 13 6 0 2.117267 -1.180618 0.968649 14 6 0 2.849892 -0.733341 -0.073643 15 6 0 2.849481 0.735200 -0.073613 16 6 0 2.116541 1.182024 0.968652 17 1 0 1.929783 -2.213711 1.237997 18 1 0 3.366679 -1.346296 -0.805316 19 1 0 3.365917 1.348475 -0.805266 20 1 0 1.928426 2.215001 1.238007 21 6 0 1.586732 0.000539 1.738889 22 1 0 0.487289 0.000203 1.791632 23 1 0 1.935541 0.000643 2.783099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086623 0.000000 3 C 1.343358 2.136764 0.000000 4 H 2.136764 2.519812 1.086623 0.000000 5 C 2.469440 3.477314 1.487848 2.192133 0.000000 6 C 2.871456 3.955225 2.537711 3.501075 1.484740 7 H 3.954402 5.039385 3.500773 4.364838 2.188627 8 C 2.537711 3.501075 2.871455 3.955224 2.467862 9 H 3.500773 4.364839 3.954401 5.039384 3.474135 10 C 1.487848 2.192134 2.469439 3.477314 2.891590 11 O 3.574406 4.494751 2.366455 2.596509 1.225275 12 O 2.366455 2.596509 3.574406 4.494751 4.116829 13 C 4.842215 5.603943 4.502572 5.044872 3.918471 14 C 5.391331 6.230137 5.205145 5.925697 4.432057 15 C 5.205236 5.925798 5.391393 6.230189 4.887761 16 C 4.502649 5.044959 4.842283 5.604016 4.710271 17 H 5.201431 5.969119 4.594078 4.946806 3.926583 18 H 6.172376 7.084964 5.871793 6.588320 4.879723 19 H 5.871933 6.588476 6.172472 7.085047 5.621833 20 H 4.594219 4.946967 5.201558 5.969257 5.312716 21 C 4.172575 4.720081 4.172584 4.720097 4.084629 22 H 3.185806 3.692397 3.185836 3.692445 3.367187 23 H 4.901493 5.278624 4.901503 5.278641 4.974207 6 7 8 9 10 6 C 0.000000 7 H 1.085747 0.000000 8 C 1.343859 2.135881 0.000000 9 H 2.135881 2.517483 1.085747 0.000000 10 C 2.467862 3.474136 1.484740 2.188627 0.000000 11 O 2.369389 2.601997 3.576723 4.496540 4.116829 12 O 3.576723 4.496540 2.369389 2.601996 1.225275 13 C 3.739987 3.817096 4.142773 4.529696 4.710225 14 C 3.790957 3.628150 4.042895 4.106185 4.887723 15 C 4.042940 4.106201 3.791040 3.628238 4.432163 16 C 4.142799 4.529700 3.740018 3.817104 3.918529 17 H 4.059286 4.055198 4.735963 5.252979 5.312627 18 H 4.150885 3.697909 4.566340 4.523162 5.621775 19 H 4.566408 4.523186 4.151014 3.698053 4.879888 20 H 4.736012 5.252996 4.059338 4.055209 3.926687 21 C 3.980495 4.417094 3.980484 4.417076 4.084605 22 H 3.524128 4.180716 3.524100 4.180672 3.367124 23 H 5.032780 5.478567 5.032770 5.478549 4.974183 11 12 13 14 15 11 O 0.000000 12 O 5.342036 0.000000 13 C 4.194256 5.496647 0.000000 14 C 4.794289 5.552543 1.350248 0.000000 15 C 5.552554 4.794412 2.300610 1.468541 0.000000 16 C 5.496686 4.194312 2.362643 2.300610 1.350248 17 H 3.888659 6.227351 1.083965 2.181398 3.355927 18 H 5.065362 6.328850 2.176104 1.085416 2.266166 19 H 6.328870 5.065561 3.331998 2.266166 1.085416 20 H 6.227431 3.888759 3.411516 3.355927 2.181398 21 C 4.670091 4.670054 1.506608 2.327966 2.327966 22 H 4.054633 4.054536 2.174504 3.098263 3.098276 23 H 5.466487 5.466448 2.172701 3.088000 3.087987 16 17 18 19 20 16 C 0.000000 17 H 3.411516 0.000000 18 H 3.331998 2.644278 0.000000 19 H 2.176105 4.350468 2.694771 0.000000 20 H 1.083965 4.428712 4.350468 2.644279 0.000000 21 C 1.506608 2.295970 3.384546 3.384546 2.295970 22 H 2.174502 2.699762 4.104642 4.104658 2.699761 23 H 2.172703 2.700136 4.091347 4.091330 2.700136 21 22 23 21 C 0.000000 22 H 1.100708 0.000000 23 H 1.100928 1.755118 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.152427 -0.671683 -0.951233 2 1 0 -2.590277 -1.259911 -1.753121 3 6 0 -2.152424 0.671675 -0.951237 4 1 0 -2.590271 1.259901 -1.753127 5 6 0 -1.549298 1.445793 0.167099 6 6 0 -0.941188 0.671929 1.278760 7 1 0 -0.498791 1.258742 2.077998 8 6 0 -0.941190 -0.671930 1.278762 9 1 0 -0.498795 -1.258741 2.078004 10 6 0 -1.549302 -1.445797 0.167105 11 8 0 -1.560583 2.671016 0.167902 12 8 0 -1.560591 -2.671021 0.167914 13 6 0 2.300028 1.181314 -0.516387 14 6 0 2.797823 0.734312 0.656455 15 6 0 2.797910 -0.734229 0.656480 16 6 0 2.300096 -1.181329 -0.516317 17 1 0 2.172887 2.214336 -0.819174 18 1 0 3.149401 1.347462 1.480208 19 1 0 3.149553 -1.347309 1.480256 20 1 0 2.173018 -2.214376 -0.819045 21 6 0 1.943285 -0.000043 -1.380678 22 1 0 0.879376 -0.000084 -1.662911 23 1 0 2.503406 -0.000054 -2.328468 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0160009 0.6243445 0.4836687 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 713.8154557707 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= 215 RedAO= T EigKep= 5.83D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Trans_states_complab\exo_reactants_B3LYP_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000037 -0.000005 Ang= 0.00 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. 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) = -575.554341450 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0094 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 -0.000019402 -0.000009284 0.000016152 2 1 -0.000033047 0.000035449 -0.000040346 3 6 -0.000019601 0.000009141 0.000016087 4 1 -0.000033067 -0.000035467 -0.000040357 5 6 -0.000001848 -0.000048363 -0.000044758 6 6 0.000065171 0.000055281 0.000115375 7 1 0.000004539 -0.000010816 -0.000000821 8 6 0.000065182 -0.000055038 0.000115463 9 1 0.000004596 0.000010826 -0.000000798 10 6 -0.000002135 0.000048419 -0.000045248 11 8 -0.000036258 -0.000044811 -0.000004929 12 8 -0.000036205 0.000044747 -0.000004847 13 6 0.000017872 -0.000038384 0.000098085 14 6 0.000058887 0.000098955 -0.000119669 15 6 0.000049602 -0.000098959 -0.000126381 16 6 0.000023159 0.000038433 0.000101917 17 1 0.000010266 0.000039850 -0.000017926 18 1 -0.000011865 -0.000005660 0.000049302 19 1 -0.000012254 0.000005629 0.000049050 20 1 0.000011114 -0.000039857 -0.000017370 21 6 -0.000280788 -0.000000051 -0.000346790 22 1 0.000085638 -0.000000660 0.000229538 23 1 0.000090445 0.000000620 0.000019272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346790 RMS 0.000078283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156039 RMS 0.000043624 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -1.11D-05 DEPred=-7.37D-06 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 9.97D-02 DXNew= 1.3224D+00 2.9911D-01 Trust test= 1.51D+00 RLast= 9.97D-02 DXMaxT set to 7.86D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00080 0.00230 0.00546 0.01126 0.01189 Eigenvalues --- 0.01235 0.01458 0.01564 0.01735 0.01782 Eigenvalues --- 0.01841 0.01856 0.01889 0.02125 0.02195 Eigenvalues --- 0.02394 0.03259 0.03587 0.03906 0.04861 Eigenvalues --- 0.05067 0.05917 0.06673 0.07176 0.08025 Eigenvalues --- 0.08081 0.09632 0.09808 0.10251 0.15274 Eigenvalues --- 0.15986 0.15999 0.16000 0.16000 0.16051 Eigenvalues --- 0.17638 0.17931 0.18957 0.20157 0.22000 Eigenvalues --- 0.28038 0.28885 0.28996 0.30110 0.30314 Eigenvalues --- 0.30527 0.33081 0.33678 0.33891 0.34436 Eigenvalues --- 0.34459 0.34464 0.34765 0.36658 0.36757 Eigenvalues --- 0.36785 0.39446 0.48032 0.49615 0.53214 Eigenvalues --- 0.56031 0.97610 1.00294 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.04422175D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.52939 -0.51747 -0.12338 0.21644 -0.10498 Iteration 1 RMS(Cart)= 0.00592568 RMS(Int)= 0.00001036 Iteration 2 RMS(Cart)= 0.00001442 RMS(Int)= 0.00000698 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000698 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05342 0.00001 0.00003 -0.00002 0.00000 2.05342 R2 2.53858 0.00010 0.00001 0.00000 0.00000 2.53858 R3 2.81163 0.00004 -0.00043 0.00015 -0.00028 2.81135 R4 6.02030 0.00010 0.02538 0.00902 0.03441 6.05471 R5 2.05342 0.00001 0.00003 -0.00002 0.00000 2.05342 R6 2.81163 0.00004 -0.00043 0.00015 -0.00028 2.81135 R7 6.02036 0.00010 0.02538 0.00902 0.03441 6.05476 R8 2.80575 0.00000 -0.00028 0.00007 -0.00021 2.80554 R9 2.31544 0.00005 0.00044 -0.00008 0.00036 2.31579 R10 6.36306 -0.00012 0.01212 0.00078 0.01289 6.37595 R11 2.05176 0.00001 0.00005 -0.00005 0.00001 2.05177 R12 2.53952 0.00001 0.00009 0.00000 0.00010 2.53962 R13 2.05176 0.00001 0.00005 -0.00005 0.00001 2.05177 R14 2.80575 0.00000 -0.00028 0.00006 -0.00021 2.80554 R15 2.31544 0.00005 0.00044 -0.00008 0.00036 2.31579 R16 6.36294 -0.00012 0.01213 0.00079 0.01291 6.37585 R17 2.55160 0.00009 0.00017 0.00004 0.00021 2.55181 R18 2.04840 -0.00004 -0.00015 0.00000 -0.00015 2.04825 R19 2.84708 0.00001 0.00001 0.00002 0.00003 2.84711 R20 2.77514 -0.00008 -0.00017 -0.00019 -0.00036 2.77479 R21 2.05114 -0.00004 -0.00022 0.00008 -0.00014 2.05100 R22 2.55160 0.00009 0.00017 0.00004 0.00021 2.55181 R23 2.05114 -0.00004 -0.00022 0.00008 -0.00014 2.05100 R24 2.04840 -0.00004 -0.00015 0.00000 -0.00015 2.04825 R25 2.84708 0.00001 0.00001 0.00002 0.00003 2.84711 R26 2.08004 -0.00003 -0.00024 0.00000 -0.00024 2.07980 R27 2.08045 0.00005 0.00007 0.00006 0.00014 2.08059 A1 2.14282 0.00003 0.00038 0.00010 0.00048 2.14330 A2 2.02236 -0.00005 -0.00009 -0.00016 -0.00026 2.02211 A3 1.91000 0.00011 0.00133 0.00183 0.00315 1.91315 A4 2.11799 0.00002 -0.00027 0.00007 -0.00021 2.11778 A5 2.14282 0.00003 0.00038 0.00010 0.00048 2.14330 A6 2.11799 0.00002 -0.00027 0.00007 -0.00021 2.11778 A7 2.02236 -0.00005 -0.00009 -0.00016 -0.00026 2.02211 A8 1.91002 0.00011 0.00133 0.00183 0.00315 1.91317 A9 2.04611 -0.00007 0.00060 -0.00015 0.00047 2.04658 A10 2.11417 0.00002 -0.00035 0.00000 -0.00035 2.11382 A11 2.12289 0.00005 -0.00024 0.00014 -0.00011 2.12278 A12 1.45825 -0.00016 -0.00276 -0.00265 -0.00543 1.45282 A13 2.02237 0.00004 -0.00303 -0.00028 -0.00331 2.01906 A14 2.02232 -0.00003 0.00017 -0.00009 0.00008 2.02239 A15 2.11907 0.00005 -0.00033 0.00008 -0.00025 2.11882 A16 2.14179 -0.00002 0.00015 0.00001 0.00017 2.14196 A17 2.14179 -0.00002 0.00015 0.00001 0.00017 2.14196 A18 2.11907 0.00005 -0.00033 0.00008 -0.00025 2.11882 A19 2.02232 -0.00003 0.00017 -0.00009 0.00008 2.02239 A20 2.04611 -0.00007 0.00060 -0.00015 0.00047 2.04658 A21 2.11417 0.00002 -0.00035 0.00001 -0.00035 2.11382 A22 2.12289 0.00005 -0.00024 0.00014 -0.00011 2.12278 A23 1.45827 -0.00016 -0.00276 -0.00265 -0.00544 1.45284 A24 2.02233 0.00004 -0.00303 -0.00028 -0.00331 2.01902 A25 2.21601 -0.00002 -0.00050 0.00002 -0.00049 2.21552 A26 1.90287 0.00003 0.00000 0.00018 0.00018 1.90305 A27 2.16428 -0.00001 0.00051 -0.00020 0.00031 2.16458 A28 1.90825 -0.00001 0.00001 -0.00005 -0.00004 1.90821 A29 2.20386 -0.00003 -0.00079 0.00009 -0.00070 2.20316 A30 2.17107 0.00004 0.00078 -0.00004 0.00074 2.17181 A31 1.90825 -0.00001 0.00001 -0.00005 -0.00004 1.90821 A32 2.17107 0.00004 0.00078 -0.00004 0.00074 2.17181 A33 2.20386 -0.00003 -0.00079 0.00009 -0.00070 2.20317 A34 2.21601 -0.00002 -0.00051 0.00002 -0.00049 2.21552 A35 1.90287 0.00003 0.00000 0.00018 0.00018 1.90305 A36 2.16428 -0.00001 0.00051 -0.00020 0.00031 2.16458 A37 1.80247 -0.00004 -0.00002 -0.00025 -0.00027 1.80220 A38 1.95626 0.00004 -0.00028 0.00064 0.00036 1.95662 A39 1.95348 -0.00002 -0.00016 -0.00043 -0.00058 1.95289 A40 1.95626 0.00004 -0.00028 0.00065 0.00037 1.95663 A41 1.95348 -0.00002 -0.00015 -0.00044 -0.00059 1.95289 A42 1.84525 0.00001 0.00083 -0.00015 0.00068 1.84592 A43 0.77088 0.00003 -0.00243 -0.00051 -0.00295 0.76793 A44 2.61113 -0.00007 0.00093 -0.00042 0.00050 2.61163 A45 0.77089 0.00003 -0.00243 -0.00051 -0.00295 0.76794 A46 2.61108 -0.00007 0.00093 -0.00042 0.00050 2.61158 A47 0.88762 0.00006 -0.00211 -0.00004 -0.00215 0.88547 A48 2.16252 -0.00007 0.00222 -0.00013 0.00210 2.16462 A49 2.16257 -0.00007 0.00222 -0.00013 0.00210 2.16467 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13640 -0.00002 0.00208 0.00087 0.00295 3.13935 D3 -3.13641 0.00002 -0.00208 -0.00087 -0.00295 -3.13935 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14072 -0.00003 -0.00078 -0.00056 -0.00135 3.13937 D6 -0.00499 0.00000 0.00041 -0.00049 -0.00008 -0.00507 D7 -0.00572 -0.00004 0.00117 0.00025 0.00141 -0.00431 D8 3.13176 -0.00002 0.00236 0.00032 0.00267 3.13443 D9 2.65745 0.00000 0.00030 -0.00016 0.00013 2.65758 D10 -2.22864 -0.00002 -0.00029 -0.00088 -0.00117 -2.22981 D11 0.00573 0.00004 -0.00116 -0.00025 -0.00141 0.00431 D12 -3.13175 0.00002 -0.00236 -0.00031 -0.00267 -3.13442 D13 -3.14071 0.00003 0.00078 0.00056 0.00134 -3.13937 D14 0.00499 0.00000 -0.00041 0.00050 0.00009 0.00508 D15 -2.65745 0.00000 -0.00030 0.00016 -0.00013 -2.65758 D16 2.22845 0.00002 0.00029 0.00088 0.00117 2.22962 D17 3.13120 -0.00002 0.00052 0.00006 0.00058 3.13178 D18 -0.00573 -0.00004 0.00116 0.00025 0.00141 -0.00432 D19 -0.01452 0.00001 0.00171 0.00013 0.00184 -0.01268 D20 3.13173 -0.00002 0.00236 0.00031 0.00268 3.13441 D21 2.01876 -0.00003 -0.00368 -0.00185 -0.00553 2.01323 D22 -1.11817 -0.00006 -0.00303 -0.00166 -0.00470 -1.12287 D23 1.61715 0.00000 0.00134 0.00093 0.00225 1.61940 D24 1.01565 0.00002 0.00190 0.00121 0.00309 1.01874 D25 -0.88044 0.00005 0.00120 0.00131 0.00250 -0.87794 D26 -2.53452 -0.00002 -0.00084 -0.00028 -0.00113 -2.53565 D27 -3.13602 0.00000 -0.00029 -0.00001 -0.00029 -3.13630 D28 1.25108 0.00003 -0.00098 0.00010 -0.00088 1.25020 D29 3.13661 0.00003 -0.00069 -0.00020 -0.00090 3.13572 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 -3.13661 -0.00003 0.00069 0.00020 0.00089 -3.13572 D33 0.00573 0.00004 -0.00117 -0.00025 -0.00141 0.00432 D34 -3.13173 0.00002 -0.00236 -0.00032 -0.00268 -3.13441 D35 1.11821 0.00006 0.00303 0.00166 0.00469 1.12290 D36 -3.13121 0.00002 -0.00052 -0.00006 -0.00057 -3.13178 D37 0.01452 -0.00001 -0.00171 -0.00013 -0.00184 0.01268 D38 -2.01873 0.00003 0.00368 0.00185 0.00553 -2.01320 D39 -1.61714 0.00000 -0.00134 -0.00094 -0.00225 -1.61939 D40 -1.01565 -0.00002 -0.00190 -0.00121 -0.00309 -1.01874 D41 0.88034 -0.00005 -0.00120 -0.00132 -0.00250 0.87784 D42 2.53453 0.00002 0.00084 0.00028 0.00113 2.53566 D43 3.13602 0.00000 0.00029 0.00001 0.00029 3.13630 D44 -1.25118 -0.00003 0.00099 -0.00010 0.00088 -1.25030 D45 -3.14008 0.00002 -0.00068 0.00065 -0.00003 -3.14012 D46 -0.00059 0.00000 -0.00054 -0.00008 -0.00062 -0.00121 D47 -0.00647 0.00002 0.00027 -0.00029 -0.00001 -0.00648 D48 3.13302 0.00000 0.00041 -0.00101 -0.00060 3.13242 D49 0.00989 -0.00003 -0.00038 0.00024 -0.00014 0.00975 D50 2.11893 0.00001 -0.00087 0.00119 0.00032 2.11925 D51 -2.09438 0.00004 -0.00011 0.00114 0.00103 -2.09336 D52 -3.13939 -0.00003 0.00054 -0.00066 -0.00012 -3.13951 D53 -1.03036 0.00001 0.00005 0.00029 0.00034 -1.03002 D54 1.03952 0.00004 0.00081 0.00024 0.00104 1.04056 D55 -0.00006 0.00000 -0.00005 0.00023 0.00018 0.00012 D56 3.13955 -0.00002 0.00014 -0.00075 -0.00060 3.13894 D57 -3.13960 0.00002 -0.00018 0.00093 0.00075 -3.13885 D58 0.00001 0.00000 0.00001 -0.00004 -0.00003 -0.00002 D59 3.14013 -0.00002 0.00072 -0.00083 -0.00011 3.14002 D60 0.00657 -0.00002 -0.00020 -0.00006 -0.00026 0.00630 D61 0.00057 0.00000 0.00053 0.00016 0.00069 0.00126 D62 -3.13300 0.00000 -0.00040 0.00093 0.00053 -3.13246 D63 -0.00993 0.00003 0.00035 -0.00010 0.00025 -0.00968 D64 -2.11897 -0.00001 0.00084 -0.00104 -0.00021 -2.11917 D65 2.09435 -0.00004 0.00008 -0.00099 -0.00091 2.09343 D66 3.13940 0.00003 -0.00053 0.00064 0.00011 3.13950 D67 1.03036 -0.00001 -0.00005 -0.00030 -0.00035 1.03001 D68 -1.03951 -0.00004 -0.00081 -0.00025 -0.00105 -1.04057 D69 -1.43852 0.00004 0.00139 0.00074 0.00214 -1.43638 D70 -0.57888 -0.00004 -0.00100 -0.00129 -0.00230 -0.58118 D71 -0.46501 0.00001 -0.00024 -0.00035 -0.00059 -0.46560 D72 -1.55251 -0.00001 0.00063 -0.00020 0.00043 -1.55207 D73 0.57905 0.00004 0.00101 0.00125 0.00227 0.58131 D74 1.43868 -0.00004 -0.00138 -0.00078 -0.00217 1.43652 D75 1.55256 0.00001 -0.00062 0.00016 -0.00046 1.55209 D76 0.46506 -0.00001 0.00025 0.00031 0.00056 0.46562 D77 2.71186 0.00004 0.00120 0.00099 0.00220 2.71406 D78 -2.71169 -0.00004 -0.00119 -0.00104 -0.00223 -2.71393 D79 -2.59782 0.00001 -0.00043 -0.00010 -0.00053 -2.59835 D80 2.59787 -0.00001 0.00044 0.00005 0.00050 2.59837 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.026592 0.001800 NO RMS Displacement 0.005932 0.001200 NO Predicted change in Energy=-3.183349D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.339823 0.670870 0.455188 2 1 0 -2.938573 1.259308 1.145111 3 6 0 -2.339358 -0.672488 0.455150 4 1 0 -2.937700 -1.261380 1.145038 5 6 0 -1.508558 -1.445942 -0.506515 6 6 0 -0.676236 -0.672133 -1.461808 7 1 0 -0.071863 -1.258870 -2.146882 8 6 0 -0.676702 0.671778 -1.461770 9 1 0 -0.072735 1.258973 -2.146809 10 6 0 -1.509559 1.444955 -0.506432 11 8 0 -1.516982 -2.671377 -0.507811 12 8 0 -1.518830 2.670384 -0.507655 13 6 0 2.123199 -1.180514 0.967766 14 6 0 2.855321 -0.733265 -0.075037 15 6 0 2.854798 0.735089 -0.075099 16 6 0 2.122479 1.181903 0.967752 17 1 0 1.936188 -2.213673 1.236866 18 1 0 3.371899 -1.346848 -0.806221 19 1 0 3.370952 1.348978 -0.806325 20 1 0 1.934830 2.214952 1.236836 21 6 0 1.592891 0.000538 1.738355 22 1 0 0.493626 0.000200 1.792154 23 1 0 1.943435 0.000654 2.782061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086625 0.000000 3 C 1.343358 2.137040 0.000000 4 H 2.137040 2.520687 1.086625 0.000000 5 C 2.469163 3.477238 1.487702 2.191835 0.000000 6 C 2.871594 3.955332 2.537853 3.501011 1.484630 7 H 3.954530 5.039490 3.500849 4.364604 2.188582 8 C 2.537853 3.501011 2.871594 3.955333 2.467637 9 H 3.500849 4.364604 3.954530 5.039491 3.474006 10 C 1.487702 2.191835 2.469164 3.477239 2.890897 11 O 3.574220 4.494814 2.366253 2.595851 1.225464 12 O 2.366253 2.595851 3.574220 4.494814 4.116339 13 C 4.858901 5.621896 4.520540 5.064649 3.928564 14 C 5.407611 6.247265 5.222019 5.943618 4.442693 15 C 5.222012 5.943641 5.407558 6.247212 4.897130 16 C 4.520621 5.064750 4.858962 5.621964 4.718417 17 H 5.216884 5.986093 4.611575 4.966899 3.936376 18 H 6.187577 7.100831 5.887637 6.604980 4.890655 19 H 5.887631 6.605017 6.187510 7.100766 5.631259 20 H 4.611705 4.967064 5.216994 5.986223 5.319618 21 C 4.190716 4.740317 4.190723 4.740329 4.092765 22 H 3.204014 3.712682 3.204042 3.712727 3.374010 23 H 4.920348 5.300738 4.920361 5.300760 4.982331 6 7 8 9 10 6 C 0.000000 7 H 1.085750 0.000000 8 C 1.343910 2.136027 0.000000 9 H 2.136027 2.517844 1.085750 0.000000 10 C 2.467636 3.474006 1.484629 2.188582 0.000000 11 O 2.369376 2.601941 3.576701 4.496645 4.116339 12 O 3.576700 4.496644 2.369375 2.601941 1.225465 13 C 3.741406 3.811229 4.144041 4.524799 4.718398 14 C 3.794571 3.624529 4.046277 4.103019 4.897237 15 C 4.046163 4.102865 3.794517 3.624485 4.442699 16 C 4.144034 4.524760 3.741419 3.811220 3.928628 17 H 4.060043 4.048909 4.736629 5.248267 5.319570 18 H 4.156012 3.696567 4.571189 4.522498 5.631401 19 H 4.571026 4.522271 4.155925 3.696482 4.890658 20 H 4.736623 5.248219 4.060044 4.048860 3.936458 21 C 3.980260 4.410508 3.980253 4.410496 4.092751 22 H 3.522623 4.173851 3.522599 4.173812 3.373954 23 H 5.032468 5.471956 5.032457 5.471935 4.982305 11 12 13 14 15 11 O 0.000000 12 O 5.341761 0.000000 13 C 4.201299 5.501877 0.000000 14 C 4.802146 5.559243 1.350360 0.000000 15 C 5.559110 4.802196 2.300508 1.468353 0.000000 16 C 5.501884 4.201372 2.362417 2.300508 1.350360 17 H 3.895866 6.231735 1.083885 2.181171 3.355636 18 H 5.073912 6.336128 2.175765 1.085342 2.266361 19 H 6.335950 5.073981 3.332059 2.266361 1.085342 20 H 6.231774 3.895951 3.411314 3.355636 2.181171 21 C 4.675008 4.674981 1.506624 2.328216 2.328216 22 H 4.058288 4.058200 2.174674 3.098705 3.098681 23 H 5.471516 5.471468 2.172357 3.087585 3.087610 16 17 18 19 20 16 C 0.000000 17 H 3.411314 0.000000 18 H 3.332059 2.643267 0.000000 19 H 2.175765 4.350364 2.695826 0.000000 20 H 1.083885 4.428625 4.350364 2.643268 0.000000 21 C 1.506624 2.296100 3.384552 3.384552 2.296100 22 H 2.174677 2.700104 4.104942 4.104912 2.700106 23 H 2.172354 2.700171 4.090482 4.090513 2.700168 21 22 23 21 C 0.000000 22 H 1.100580 0.000000 23 H 1.101001 1.755523 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.165512 -0.671645 -0.945563 2 1 0 -2.607225 -1.260297 -1.745020 3 6 0 -2.165483 0.671713 -0.945558 4 1 0 -2.607171 1.260390 -1.745011 5 6 0 -1.553475 1.445465 0.168001 6 6 0 -0.938171 0.671954 1.275794 7 1 0 -0.489948 1.258908 2.071680 8 6 0 -0.938200 -0.671957 1.275789 9 1 0 -0.490002 -1.258936 2.071671 10 6 0 -1.553538 -1.445432 0.167990 11 8 0 -1.562366 2.670897 0.167395 12 8 0 -1.562478 -2.670864 0.167373 13 6 0 2.305802 1.181172 -0.517375 14 6 0 2.804775 0.734191 0.655104 15 6 0 2.804707 -0.734162 0.655197 16 6 0 2.305830 -1.181245 -0.517284 17 1 0 2.178629 2.214263 -0.819628 18 1 0 3.157515 1.347964 1.477798 19 1 0 3.157406 -1.347863 1.477963 20 1 0 2.178673 -2.214362 -0.819454 21 6 0 1.948018 -0.000074 -1.381415 22 1 0 0.884075 -0.000095 -1.663023 23 1 0 2.508288 -0.000108 -2.329202 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0172312 0.6218179 0.4819212 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 713.4155725068 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= 215 RedAO= T EigKep= 5.83D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Trans_states_complab\exo_reactants_B3LYP_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000565 0.000008 Ang= -0.06 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. 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) = -575.554346994 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0094 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 0.000058853 -0.000052175 0.000096165 2 1 -0.000089472 0.000002916 -0.000075776 3 6 0.000059030 0.000052308 0.000096272 4 1 -0.000089444 -0.000002977 -0.000075737 5 6 0.000001547 -0.000399160 -0.000013524 6 6 0.000073028 0.000127845 0.000091450 7 1 -0.000001188 0.000000413 0.000004203 8 6 0.000073218 -0.000127967 0.000091341 9 1 -0.000001302 -0.000000490 0.000004160 10 6 0.000001604 0.000399500 -0.000013009 11 8 -0.000044219 0.000177400 -0.000051893 12 8 -0.000044248 -0.000177692 -0.000052012 13 6 0.000054685 0.000000781 -0.000040087 14 6 -0.000033483 -0.000048142 0.000045005 15 6 -0.000015816 0.000048223 0.000057660 16 6 0.000044553 -0.000000860 -0.000047310 17 1 -0.000015412 -0.000004269 0.000027393 18 1 0.000017654 0.000018160 -0.000024171 19 1 0.000018400 -0.000018096 -0.000023680 20 1 -0.000016993 0.000004248 0.000026271 21 6 -0.000073970 0.000000066 -0.000377375 22 1 0.000011502 0.000001176 0.000252394 23 1 0.000011473 -0.000001206 0.000002261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399500 RMS 0.000104029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177300 RMS 0.000050579 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -5.54D-06 DEPred=-3.18D-06 R= 1.74D+00 TightC=F SS= 1.41D+00 RLast= 5.57D-02 DXNew= 1.3224D+00 1.6699D-01 Trust test= 1.74D+00 RLast= 5.57D-02 DXMaxT set to 7.86D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00062 0.00230 0.00506 0.00959 0.01187 Eigenvalues --- 0.01235 0.01393 0.01515 0.01559 0.01730 Eigenvalues --- 0.01786 0.01840 0.01890 0.02042 0.02126 Eigenvalues --- 0.02252 0.03269 0.03436 0.03902 0.04833 Eigenvalues --- 0.04874 0.05517 0.06398 0.07231 0.08006 Eigenvalues --- 0.08311 0.09631 0.09789 0.10142 0.15681 Eigenvalues --- 0.15953 0.15999 0.16000 0.16000 0.16079 Eigenvalues --- 0.17611 0.18068 0.19237 0.20151 0.22000 Eigenvalues --- 0.28048 0.28856 0.29056 0.30110 0.30529 Eigenvalues --- 0.30834 0.33081 0.33695 0.34080 0.34436 Eigenvalues --- 0.34459 0.34465 0.34774 0.36658 0.36761 Eigenvalues --- 0.36785 0.39942 0.47923 0.49614 0.53397 Eigenvalues --- 0.56713 1.00294 1.02730 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.38173652D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.86407 -1.73820 -0.40346 0.37719 -0.09960 Iteration 1 RMS(Cart)= 0.01198816 RMS(Int)= 0.00004410 Iteration 2 RMS(Cart)= 0.00006855 RMS(Int)= 0.00002069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05342 0.00000 0.00007 -0.00003 0.00004 2.05346 R2 2.53858 0.00008 -0.00011 -0.00001 -0.00016 2.53841 R3 2.81135 0.00009 -0.00001 -0.00013 -0.00012 2.81123 R4 6.05471 0.00008 0.04726 0.00969 0.05696 6.11167 R5 2.05342 0.00000 0.00007 -0.00003 0.00004 2.05346 R6 2.81135 0.00009 -0.00001 -0.00012 -0.00012 2.81123 R7 6.05476 0.00008 0.04726 0.00969 0.05696 6.11172 R8 2.80554 0.00004 -0.00004 -0.00014 -0.00017 2.80538 R9 2.31579 -0.00018 0.00020 0.00007 0.00026 2.31606 R10 6.37595 -0.00011 0.01428 -0.00062 0.01364 6.38959 R11 2.05177 0.00000 0.00006 -0.00006 0.00000 2.05177 R12 2.53962 -0.00002 0.00005 0.00001 0.00009 2.53971 R13 2.05177 0.00000 0.00006 -0.00006 0.00000 2.05177 R14 2.80554 0.00004 -0.00004 -0.00014 -0.00016 2.80538 R15 2.31579 -0.00018 0.00020 0.00007 0.00026 2.31606 R16 6.37585 -0.00011 0.01431 -0.00064 0.01364 6.38949 R17 2.55181 -0.00003 0.00026 -0.00003 0.00023 2.55204 R18 2.04825 0.00001 -0.00025 0.00009 -0.00016 2.04808 R19 2.84711 0.00001 0.00021 -0.00012 0.00009 2.84719 R20 2.77479 0.00002 -0.00047 0.00013 -0.00035 2.77444 R21 2.05100 0.00001 -0.00026 0.00007 -0.00019 2.05081 R22 2.55181 -0.00003 0.00027 -0.00003 0.00023 2.55204 R23 2.05100 0.00001 -0.00026 0.00007 -0.00019 2.05081 R24 2.04825 0.00001 -0.00025 0.00009 -0.00016 2.04808 R25 2.84711 0.00001 0.00021 -0.00012 0.00008 2.84719 R26 2.07980 0.00001 -0.00035 -0.00004 -0.00039 2.07940 R27 2.08059 0.00001 0.00019 0.00009 0.00028 2.08087 A1 2.14330 0.00002 0.00089 -0.00023 0.00065 2.14395 A2 2.02211 -0.00005 -0.00068 0.00020 -0.00048 2.02163 A3 1.91315 0.00015 0.00500 0.00363 0.00861 1.92176 A4 2.11778 0.00003 -0.00019 0.00003 -0.00018 2.11760 A5 2.14330 0.00002 0.00089 -0.00023 0.00065 2.14395 A6 2.11778 0.00003 -0.00019 0.00003 -0.00017 2.11760 A7 2.02211 -0.00005 -0.00068 0.00019 -0.00048 2.02163 A8 1.91317 0.00015 0.00499 0.00363 0.00861 1.92178 A9 2.04658 -0.00010 0.00041 -0.00006 0.00040 2.04698 A10 2.11382 0.00005 -0.00044 0.00009 -0.00039 2.11343 A11 2.12278 0.00005 0.00004 -0.00003 0.00000 2.12278 A12 1.45282 -0.00017 -0.00973 -0.00350 -0.01329 1.43953 A13 2.01906 0.00007 -0.00337 -0.00005 -0.00342 2.01564 A14 2.02239 -0.00003 -0.00014 0.00017 0.00004 2.02244 A15 2.11882 0.00006 -0.00022 0.00003 -0.00022 2.11860 A16 2.14196 -0.00003 0.00035 -0.00019 0.00017 2.14213 A17 2.14196 -0.00003 0.00035 -0.00020 0.00017 2.14213 A18 2.11882 0.00006 -0.00022 0.00003 -0.00022 2.11860 A19 2.02239 -0.00003 -0.00014 0.00017 0.00004 2.02244 A20 2.04658 -0.00010 0.00041 -0.00006 0.00040 2.04698 A21 2.11382 0.00005 -0.00044 0.00009 -0.00039 2.11343 A22 2.12278 0.00005 0.00004 -0.00003 0.00000 2.12278 A23 1.45284 -0.00017 -0.00974 -0.00350 -0.01329 1.43955 A24 2.01902 0.00007 -0.00337 -0.00004 -0.00341 2.01561 A25 2.21552 0.00003 -0.00038 0.00001 -0.00037 2.21515 A26 1.90305 0.00000 0.00021 -0.00018 0.00004 1.90309 A27 2.16458 -0.00003 0.00016 0.00017 0.00034 2.16492 A28 1.90821 0.00000 -0.00002 0.00004 0.00002 1.90823 A29 2.20316 0.00003 -0.00092 0.00004 -0.00088 2.20228 A30 2.17181 -0.00003 0.00094 -0.00008 0.00086 2.17266 A31 1.90821 0.00000 -0.00002 0.00004 0.00002 1.90823 A32 2.17181 -0.00003 0.00094 -0.00008 0.00086 2.17267 A33 2.20317 0.00003 -0.00092 0.00004 -0.00088 2.20229 A34 2.21552 0.00003 -0.00038 0.00001 -0.00037 2.21515 A35 1.90305 0.00000 0.00021 -0.00018 0.00003 1.90309 A36 2.16458 -0.00003 0.00016 0.00017 0.00034 2.16492 A37 1.80220 0.00000 -0.00040 0.00028 -0.00013 1.80207 A38 1.95662 0.00002 0.00091 0.00068 0.00159 1.95821 A39 1.95289 -0.00001 -0.00131 -0.00054 -0.00185 1.95104 A40 1.95663 0.00002 0.00093 0.00063 0.00156 1.95819 A41 1.95289 -0.00001 -0.00132 -0.00050 -0.00182 1.95106 A42 1.84592 -0.00001 0.00112 -0.00053 0.00060 1.84652 A43 0.76793 0.00004 -0.00369 -0.00050 -0.00423 0.76370 A44 2.61163 -0.00007 -0.00008 -0.00089 -0.00101 2.61061 A45 0.76794 0.00004 -0.00370 -0.00050 -0.00423 0.76370 A46 2.61158 -0.00007 -0.00008 -0.00088 -0.00101 2.61057 A47 0.88547 0.00008 -0.00228 0.00009 -0.00222 0.88325 A48 2.16462 -0.00009 0.00195 -0.00056 0.00141 2.16603 A49 2.16467 -0.00009 0.00195 -0.00057 0.00140 2.16607 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13935 -0.00006 0.00498 -0.00044 0.00453 -3.13930 D3 -3.13935 0.00006 -0.00497 0.00043 -0.00454 3.13930 D4 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D5 3.13937 0.00000 -0.00373 0.00048 -0.00325 3.13612 D6 -0.00507 0.00001 -0.00200 0.00054 -0.00145 -0.00652 D7 -0.00431 -0.00005 0.00092 0.00008 0.00099 -0.00333 D8 3.13443 -0.00004 0.00265 0.00014 0.00279 3.13722 D9 2.65758 -0.00002 0.00027 -0.00064 -0.00038 2.65720 D10 -2.22981 -0.00005 -0.00205 -0.00172 -0.00374 -2.23355 D11 0.00431 0.00005 -0.00093 -0.00006 -0.00098 0.00333 D12 -3.13442 0.00004 -0.00265 -0.00015 -0.00279 -3.13722 D13 -3.13937 0.00000 0.00373 -0.00048 0.00325 -3.13612 D14 0.00508 -0.00001 0.00200 -0.00056 0.00144 0.00652 D15 -2.65758 0.00002 -0.00027 0.00064 0.00038 -2.65720 D16 2.22962 0.00005 0.00205 0.00175 0.00377 2.23338 D17 3.13178 -0.00002 0.00026 -0.00017 0.00008 3.13187 D18 -0.00432 -0.00005 0.00093 0.00007 0.00098 -0.00334 D19 -0.01268 -0.00001 0.00199 -0.00009 0.00190 -0.01078 D20 3.13441 -0.00004 0.00266 0.00015 0.00280 3.13721 D21 2.01323 -0.00002 -0.00810 -0.00235 -0.01043 2.00280 D22 -1.12287 -0.00005 -0.00743 -0.00211 -0.00953 -1.13240 D23 1.61940 -0.00001 0.00393 0.00132 0.00515 1.62455 D24 1.01874 0.00000 0.00513 0.00166 0.00676 1.02550 D25 -0.87794 0.00003 0.00472 0.00204 0.00671 -0.87123 D26 -2.53565 -0.00003 -0.00131 -0.00045 -0.00181 -2.53746 D27 -3.13630 -0.00001 -0.00011 -0.00011 -0.00020 -3.13650 D28 1.25020 0.00002 -0.00052 0.00027 -0.00025 1.24995 D29 3.13572 0.00004 -0.00071 -0.00025 -0.00096 3.13476 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D32 -3.13572 -0.00004 0.00071 0.00025 0.00096 -3.13475 D33 0.00432 0.00005 -0.00092 -0.00008 -0.00099 0.00333 D34 -3.13441 0.00004 -0.00266 -0.00014 -0.00280 -3.13721 D35 1.12290 0.00005 0.00743 0.00211 0.00953 1.13243 D36 -3.13178 0.00002 -0.00026 0.00016 -0.00009 -3.13187 D37 0.01268 0.00001 -0.00200 0.00010 -0.00190 0.01078 D38 -2.01320 0.00002 0.00809 0.00235 0.01042 -2.00277 D39 -1.61939 0.00001 -0.00393 -0.00131 -0.00515 -1.62453 D40 -1.01874 0.00000 -0.00513 -0.00165 -0.00676 -1.02550 D41 0.87784 -0.00003 -0.00472 -0.00201 -0.00669 0.87115 D42 2.53566 0.00003 0.00131 0.00045 0.00181 2.53747 D43 3.13630 0.00001 0.00011 0.00011 0.00020 3.13650 D44 -1.25030 -0.00002 0.00052 -0.00025 0.00026 -1.25004 D45 -3.14012 0.00001 -0.00008 0.00017 0.00008 -3.14003 D46 -0.00121 0.00000 -0.00064 -0.00004 -0.00068 -0.00190 D47 -0.00648 0.00001 -0.00053 0.00036 -0.00017 -0.00665 D48 3.13242 0.00000 -0.00108 0.00015 -0.00094 3.13148 D49 0.00975 -0.00001 0.00053 0.00018 0.00072 0.01048 D50 2.11925 0.00002 0.00187 0.00146 0.00333 2.12258 D51 -2.09336 0.00001 0.00303 0.00088 0.00391 -2.08945 D52 -3.13951 -0.00001 0.00011 0.00037 0.00047 -3.13904 D53 -1.03002 0.00002 0.00144 0.00165 0.00308 -1.02694 D54 1.04056 0.00001 0.00260 0.00107 0.00366 1.04422 D55 0.00012 0.00000 0.00031 -0.00085 -0.00053 -0.00042 D56 3.13894 -0.00001 -0.00060 -0.00007 -0.00067 3.13828 D57 -3.13885 0.00000 0.00086 -0.00063 0.00022 -3.13862 D58 -0.00002 0.00000 -0.00005 0.00014 0.00009 0.00007 D59 3.14002 -0.00001 -0.00017 0.00053 0.00036 3.14038 D60 0.00630 0.00000 0.00005 0.00095 0.00100 0.00730 D61 0.00126 0.00000 0.00075 -0.00026 0.00049 0.00175 D62 -3.13246 0.00000 0.00097 0.00016 0.00113 -3.13133 D63 -0.00968 0.00001 -0.00034 -0.00071 -0.00105 -0.01073 D64 -2.11917 -0.00002 -0.00166 -0.00202 -0.00368 -2.12285 D65 2.09343 -0.00001 -0.00282 -0.00144 -0.00426 2.08917 D66 3.13950 0.00001 -0.00013 -0.00030 -0.00043 3.13907 D67 1.03001 -0.00002 -0.00146 -0.00161 -0.00306 1.02695 D68 -1.04057 -0.00001 -0.00262 -0.00103 -0.00364 -1.04421 D69 -1.43638 0.00004 0.00325 0.00089 0.00415 -1.43223 D70 -0.58118 -0.00006 -0.00398 -0.00195 -0.00594 -0.58712 D71 -0.46560 0.00000 -0.00102 -0.00069 -0.00173 -0.46733 D72 -1.55207 -0.00002 0.00029 -0.00035 -0.00004 -1.55212 D73 0.58131 0.00006 0.00393 0.00209 0.00603 0.58734 D74 1.43652 -0.00004 -0.00331 -0.00075 -0.00406 1.43245 D75 1.55209 0.00002 -0.00034 0.00051 0.00015 1.55224 D76 0.46562 0.00000 0.00097 0.00085 0.00183 0.46745 D77 2.71406 0.00005 0.00359 0.00150 0.00510 2.71916 D78 -2.71393 -0.00005 -0.00365 -0.00134 -0.00499 -2.71892 D79 -2.59835 0.00001 -0.00069 -0.00008 -0.00078 -2.59913 D80 2.59837 -0.00001 0.00063 0.00026 0.00090 2.59927 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.052928 0.001800 NO RMS Displacement 0.012018 0.001200 NO Predicted change in Energy=-4.470811D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361500 0.670824 0.447206 2 1 0 -2.966555 1.259892 1.131095 3 6 0 -2.361048 -0.672447 0.447205 4 1 0 -2.965709 -1.261922 1.131093 5 6 0 -1.516751 -1.445677 -0.502716 6 6 0 -0.671961 -0.672222 -1.447153 7 1 0 -0.058121 -1.259140 -2.123604 8 6 0 -0.672412 0.671737 -1.447152 9 1 0 -0.058968 1.259067 -2.123603 10 6 0 -1.517719 1.444623 -0.502711 11 8 0 -1.523166 -2.671265 -0.501951 12 8 0 -1.524958 2.670205 -0.501942 13 6 0 2.130903 -1.180460 0.962680 14 6 0 2.862864 -0.733104 -0.080351 15 6 0 2.862672 0.735066 -0.080126 16 6 0 2.130160 1.181910 0.962736 17 1 0 1.944052 -2.213676 1.231322 18 1 0 3.379277 -1.347371 -0.810928 19 1 0 3.378872 1.349692 -0.810551 20 1 0 1.942679 2.214996 1.231443 21 6 0 1.601243 0.000541 1.733881 22 1 0 0.502400 0.000208 1.791872 23 1 0 1.956447 0.000613 2.776165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086645 0.000000 3 C 1.343271 2.137353 0.000000 4 H 2.137353 2.521814 1.086645 0.000000 5 C 2.468913 3.477266 1.487640 2.191478 0.000000 6 C 2.871743 3.955451 2.538032 3.500911 1.484542 7 H 3.954665 5.039601 3.500962 4.364300 2.188532 8 C 2.538033 3.500911 2.871743 3.955451 2.467450 9 H 3.500963 4.364301 3.954664 5.039600 3.473910 10 C 1.487640 2.191478 2.468913 3.477265 2.890301 11 O 3.573970 4.494909 2.366055 2.594996 1.225604 12 O 2.366054 2.594995 3.573969 4.494907 4.115891 13 C 4.886169 5.654004 4.549881 5.100044 3.939937 14 C 5.435375 6.278675 5.250833 5.976579 4.457261 15 C 5.251111 5.976821 5.435662 6.278935 4.910557 16 C 4.549943 5.100091 4.886242 5.654073 4.727761 17 H 5.241465 6.015794 4.639409 5.002162 3.946374 18 H 6.213898 7.130137 5.915213 6.636082 4.906704 19 H 5.915630 6.636453 6.214313 7.130513 5.645882 20 H 4.639553 5.002287 5.241605 6.015921 5.326865 21 C 4.219970 4.776411 4.219977 4.776423 4.100708 22 H 3.234157 3.749277 3.234182 3.749318 3.381226 23 H 4.951555 5.341160 4.951548 5.341149 4.990584 6 7 8 9 10 6 C 0.000000 7 H 1.085752 0.000000 8 C 1.343958 2.136171 0.000000 9 H 2.136170 2.518208 1.085752 0.000000 10 C 2.467451 3.473911 1.484543 2.188533 0.000000 11 O 2.369415 2.601963 3.576708 4.496792 4.115892 12 O 3.576709 4.496794 2.369416 2.601965 1.225604 13 C 3.731172 3.784596 4.134791 4.502440 4.727671 14 C 3.790362 3.603297 4.042264 4.084205 4.910233 15 C 4.042629 4.084567 3.790724 3.603658 4.457563 16 C 4.134882 4.502532 3.731253 3.784669 3.939997 17 H 4.048930 4.021861 4.727125 5.227577 5.326714 18 H 4.156096 3.680572 4.571407 4.509785 5.645423 19 H 4.571941 4.510326 4.156656 3.681177 4.907177 20 H 4.727287 5.227730 4.049101 4.022030 3.946532 21 C 3.967247 4.384116 3.967239 4.384105 4.100688 22 H 3.510351 4.151035 3.510329 4.151000 3.381172 23 H 5.019727 5.445475 5.019732 5.445487 4.990593 11 12 13 14 15 11 O 0.000000 12 O 5.341470 0.000000 13 C 4.209497 5.508000 0.000000 14 C 4.813675 5.568953 1.350484 0.000000 15 C 5.569254 4.813937 2.300471 1.468170 0.000000 16 C 5.508090 4.209536 2.362370 2.300471 1.350483 17 H 3.903232 6.236228 1.083798 2.181008 3.355419 18 H 5.087446 6.347276 2.175311 1.085241 2.266604 19 H 6.347701 5.087882 3.332183 2.266605 1.085241 20 H 6.236367 3.903377 3.411273 3.355419 2.181007 21 C 4.679682 4.679653 1.506670 2.328381 2.328379 22 H 4.062180 4.062099 2.175674 3.100766 3.100850 23 H 5.476558 5.476577 2.171198 3.085388 3.085298 16 17 18 19 20 16 C 0.000000 17 H 3.411273 0.000000 18 H 3.332182 2.642185 0.000000 19 H 2.175311 4.350350 2.697063 0.000000 20 H 1.083798 4.428672 4.350350 2.642184 0.000000 21 C 1.506669 2.296266 3.384423 3.384421 2.296265 22 H 2.175658 2.700714 4.106939 4.107043 2.700698 23 H 2.171213 2.699958 4.087633 4.087523 2.699972 21 22 23 21 C 0.000000 22 H 1.100372 0.000000 23 H 1.101148 1.755872 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.191202 -0.671709 -0.931304 2 1 0 -2.643935 -1.261007 -1.724121 3 6 0 -2.191246 0.671562 -0.931323 4 1 0 -2.644018 1.260807 -1.724157 5 6 0 -1.558590 1.445114 0.170691 6 6 0 -0.923774 0.671980 1.267568 7 1 0 -0.460924 1.259131 2.054892 8 6 0 -0.923730 -0.671979 1.267587 9 1 0 -0.460843 -1.259076 2.054931 10 6 0 -1.558491 -1.445187 0.170731 11 8 0 -1.565157 2.670698 0.168531 12 8 0 -1.564979 -2.670772 0.168607 13 6 0 2.311283 1.181237 -0.520368 14 6 0 2.815423 0.734161 0.650005 15 6 0 2.815811 -0.734009 0.649870 16 6 0 2.311421 -1.181134 -0.520376 17 1 0 2.182742 2.214381 -0.821545 18 1 0 3.171849 1.348626 1.470458 19 1 0 3.172504 -1.348437 1.470234 20 1 0 2.183024 -2.214291 -0.821570 21 6 0 1.950375 0.000033 -1.383245 22 1 0 0.886424 -0.000043 -1.664008 23 1 0 2.510582 0.000083 -2.331239 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0202934 0.6187709 0.4794493 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 713.0228176167 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= 215 RedAO= T EigKep= 5.83D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Trans_states_complab\exo_reactants_B3LYP_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000001 -0.001787 -0.000023 Ang= 0.20 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. 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) = -575.554357943 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0094 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 0.000201008 0.000021427 0.000211356 2 1 -0.000181636 -0.000051029 -0.000142638 3 6 0.000200470 -0.000021565 0.000211142 4 1 -0.000181617 0.000050919 -0.000142718 5 6 -0.000006879 -0.000626296 0.000038461 6 6 0.000061448 0.000141968 0.000046750 7 1 -0.000013141 0.000024339 0.000013239 8 6 0.000061103 -0.000141475 0.000047073 9 1 -0.000012737 -0.000024069 0.000013347 10 6 -0.000007952 0.000625484 0.000037254 11 8 -0.000048015 0.000327325 -0.000108045 12 8 -0.000047551 -0.000326570 -0.000107905 13 6 0.000023545 0.000117199 -0.000208493 14 6 -0.000086916 -0.000192957 0.000238172 15 6 -0.000150239 0.000192571 0.000193070 16 6 0.000059858 -0.000116778 -0.000182895 17 1 -0.000032416 -0.000050077 0.000075825 18 1 0.000075637 0.000044360 -0.000113453 19 1 0.000073071 -0.000044489 -0.000115231 20 1 -0.000026767 0.000050111 0.000079890 21 6 0.000233933 -0.000000194 -0.000303256 22 1 -0.000079734 -0.000004605 0.000219076 23 1 -0.000114475 0.000004401 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000626296 RMS 0.000167931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000327138 RMS 0.000071785 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -1.09D-05 DEPred=-4.47D-06 R= 2.45D+00 TightC=F SS= 1.41D+00 RLast= 9.22D-02 DXNew= 1.3224D+00 2.7665D-01 Trust test= 2.45D+00 RLast= 9.22D-02 DXMaxT set to 7.86D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00047 0.00230 0.00430 0.00719 0.01184 Eigenvalues --- 0.01235 0.01293 0.01482 0.01552 0.01721 Eigenvalues --- 0.01801 0.01839 0.01891 0.02033 0.02127 Eigenvalues --- 0.02245 0.03286 0.03338 0.03895 0.04729 Eigenvalues --- 0.04899 0.05431 0.06352 0.07382 0.07957 Eigenvalues --- 0.08821 0.09638 0.09743 0.10097 0.15826 Eigenvalues --- 0.15950 0.15999 0.15999 0.16000 0.16177 Eigenvalues --- 0.17555 0.18120 0.18753 0.20135 0.22000 Eigenvalues --- 0.28067 0.28636 0.29041 0.30109 0.30424 Eigenvalues --- 0.30532 0.33077 0.33716 0.34122 0.34436 Eigenvalues --- 0.34459 0.34464 0.34791 0.36658 0.36767 Eigenvalues --- 0.36785 0.40564 0.47949 0.49614 0.53375 Eigenvalues --- 0.57622 1.00294 1.02043 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.09032270D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.49394 -3.94089 0.34996 1.46753 -0.37054 Iteration 1 RMS(Cart)= 0.02254631 RMS(Int)= 0.00016199 Iteration 2 RMS(Cart)= 0.00025785 RMS(Int)= 0.00006665 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05346 -0.00002 -0.00004 0.00007 0.00003 2.05350 R2 2.53841 0.00010 -0.00029 0.00019 -0.00034 2.53808 R3 2.81123 0.00011 0.00027 -0.00014 0.00015 2.81138 R4 6.11167 0.00005 0.07156 0.01684 0.08843 6.20010 R5 2.05346 -0.00002 -0.00004 0.00007 0.00003 2.05350 R6 2.81123 0.00011 0.00028 -0.00014 0.00015 2.81138 R7 6.11172 0.00005 0.07155 0.01682 0.08840 6.20012 R8 2.80538 0.00006 -0.00002 0.00002 0.00003 2.80540 R9 2.31606 -0.00033 -0.00011 0.00006 -0.00005 2.31600 R10 6.38959 -0.00009 0.00892 0.00402 0.01294 6.40253 R11 2.05177 -0.00003 -0.00015 0.00005 -0.00010 2.05167 R12 2.53971 -0.00002 0.00008 0.00000 0.00012 2.53983 R13 2.05177 -0.00003 -0.00015 0.00005 -0.00010 2.05167 R14 2.80538 0.00006 -0.00002 0.00001 0.00002 2.80539 R15 2.31606 -0.00033 -0.00011 0.00006 -0.00005 2.31601 R16 6.38949 -0.00009 0.00891 0.00412 0.01303 6.40252 R17 2.55204 -0.00012 0.00012 -0.00002 0.00010 2.55215 R18 2.04808 0.00007 0.00005 -0.00009 -0.00005 2.04804 R19 2.84719 -0.00001 0.00000 -0.00006 -0.00006 2.84714 R20 2.77444 0.00009 -0.00025 0.00011 -0.00015 2.77429 R21 2.05081 0.00009 0.00011 -0.00014 -0.00003 2.05078 R22 2.55204 -0.00012 0.00012 -0.00001 0.00011 2.55215 R23 2.05081 0.00009 0.00012 -0.00015 -0.00003 2.05078 R24 2.04808 0.00007 0.00005 -0.00009 -0.00005 2.04804 R25 2.84719 -0.00001 0.00000 -0.00006 -0.00006 2.84714 R26 2.07940 0.00007 -0.00030 0.00001 -0.00030 2.07911 R27 2.08087 -0.00004 0.00041 0.00002 0.00043 2.08130 A1 2.14395 -0.00001 0.00029 -0.00012 0.00009 2.14404 A2 2.02163 -0.00003 -0.00043 0.00012 -0.00018 2.02145 A3 1.92176 0.00019 0.01575 0.00475 0.02054 1.94230 A4 2.11760 0.00004 0.00011 0.00000 0.00008 2.11768 A5 2.14395 -0.00001 0.00029 -0.00011 0.00010 2.14405 A6 2.11760 0.00004 0.00011 -0.00001 0.00007 2.11767 A7 2.02163 -0.00003 -0.00043 0.00013 -0.00017 2.02146 A8 1.92178 0.00019 0.01575 0.00475 0.02053 1.94231 A9 2.04698 -0.00011 -0.00019 0.00000 -0.00008 2.04690 A10 2.11343 0.00007 -0.00007 0.00003 -0.00007 2.11336 A11 2.12278 0.00005 0.00026 -0.00004 0.00015 2.12293 A12 1.43953 -0.00016 -0.02118 -0.00486 -0.02621 1.41332 A13 2.01564 0.00011 -0.00231 0.00096 -0.00137 2.01427 A14 2.02244 -0.00003 0.00001 0.00006 0.00011 2.02255 A15 2.11860 0.00007 0.00010 0.00000 0.00001 2.11861 A16 2.14213 -0.00005 -0.00011 -0.00006 -0.00012 2.14201 A17 2.14213 -0.00005 -0.00011 -0.00005 -0.00012 2.14201 A18 2.11860 0.00007 0.00010 0.00000 0.00000 2.11860 A19 2.02244 -0.00003 0.00001 0.00006 0.00012 2.02255 A20 2.04698 -0.00011 -0.00019 0.00000 -0.00008 2.04690 A21 2.11343 0.00007 -0.00007 0.00004 -0.00007 2.11336 A22 2.12278 0.00005 0.00027 -0.00004 0.00015 2.12293 A23 1.43955 -0.00016 -0.02118 -0.00488 -0.02623 1.41332 A24 2.01561 0.00011 -0.00230 0.00095 -0.00137 2.01424 A25 2.21515 0.00006 0.00006 0.00002 0.00007 2.21522 A26 1.90309 0.00000 0.00001 -0.00009 -0.00007 1.90301 A27 2.16492 -0.00006 -0.00008 0.00005 -0.00003 2.16489 A28 1.90823 0.00000 0.00001 0.00001 0.00002 1.90825 A29 2.20228 0.00012 -0.00020 0.00005 -0.00015 2.20213 A30 2.17266 -0.00012 0.00018 -0.00005 0.00014 2.17280 A31 1.90823 0.00000 0.00001 0.00001 0.00002 1.90825 A32 2.17267 -0.00012 0.00019 -0.00006 0.00013 2.17279 A33 2.20229 0.00012 -0.00020 0.00004 -0.00016 2.20213 A34 2.21515 0.00006 0.00005 0.00003 0.00008 2.21522 A35 1.90309 0.00000 0.00000 -0.00008 -0.00007 1.90302 A36 2.16492 -0.00006 -0.00008 0.00006 -0.00002 2.16490 A37 1.80207 0.00001 -0.00006 0.00014 0.00006 1.80213 A38 1.95821 0.00000 0.00345 -0.00022 0.00322 1.96143 A39 1.95104 0.00003 -0.00304 0.00016 -0.00288 1.94816 A40 1.95819 0.00000 0.00338 -0.00003 0.00334 1.96153 A41 1.95106 0.00003 -0.00297 -0.00003 -0.00300 1.94806 A42 1.84652 -0.00006 -0.00074 -0.00002 -0.00075 1.84577 A43 0.76370 0.00004 -0.00465 -0.00122 -0.00590 0.75780 A44 2.61061 -0.00007 -0.00341 -0.00074 -0.00435 2.60626 A45 0.76370 0.00004 -0.00465 -0.00123 -0.00590 0.75780 A46 2.61057 -0.00007 -0.00340 -0.00077 -0.00437 2.60621 A47 0.88325 0.00008 -0.00128 -0.00060 -0.00189 0.88136 A48 2.16603 -0.00008 -0.00056 0.00000 -0.00060 2.16543 A49 2.16607 -0.00008 -0.00058 0.00004 -0.00057 2.16550 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13930 -0.00013 0.00373 -0.00127 0.00246 -3.13684 D3 3.13930 0.00013 -0.00375 0.00130 -0.00244 3.13685 D4 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 D5 3.13612 0.00007 -0.00337 0.00040 -0.00299 3.13313 D6 -0.00652 0.00005 -0.00139 -0.00021 -0.00161 -0.00813 D7 -0.00333 -0.00005 0.00011 -0.00081 -0.00071 -0.00403 D8 3.13722 -0.00007 0.00209 -0.00142 0.00068 3.13789 D9 2.65720 -0.00005 -0.00167 -0.00058 -0.00225 2.65495 D10 -2.23355 -0.00007 -0.00726 -0.00192 -0.00898 -2.24253 D11 0.00333 0.00005 -0.00009 0.00077 0.00069 0.00402 D12 -3.13722 0.00007 -0.00211 0.00145 -0.00066 -3.13787 D13 -3.13612 -0.00007 0.00338 -0.00042 0.00298 -3.13314 D14 0.00652 -0.00005 0.00137 0.00026 0.00163 0.00815 D15 -2.65720 0.00005 0.00167 0.00057 0.00225 -2.65494 D16 2.23338 0.00007 0.00733 0.00177 0.00890 2.24228 D17 3.13187 -0.00001 -0.00079 -0.00032 -0.00114 3.13072 D18 -0.00334 -0.00005 0.00010 -0.00078 -0.00069 -0.00403 D19 -0.01078 -0.00003 0.00123 -0.00101 0.00021 -0.01057 D20 3.13721 -0.00007 0.00212 -0.00146 0.00066 3.13787 D21 2.00280 0.00000 -0.01459 -0.00289 -0.01742 1.98537 D22 -1.13240 -0.00004 -0.01370 -0.00334 -0.01697 -1.14938 D23 1.62455 -0.00003 0.00764 0.00177 0.00912 1.63367 D24 1.02550 -0.00001 0.00999 0.00234 0.01224 1.03775 D25 -0.87123 0.00001 0.01097 0.00254 0.01347 -0.85776 D26 -2.53746 -0.00004 -0.00255 -0.00046 -0.00315 -2.54061 D27 -3.13650 -0.00002 -0.00019 0.00010 -0.00003 -3.13653 D28 1.24995 0.00000 0.00079 0.00030 0.00120 1.25115 D29 3.13476 0.00004 -0.00094 0.00046 -0.00050 3.13426 D30 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D31 0.00000 0.00000 0.00001 -0.00003 -0.00002 -0.00001 D32 -3.13475 -0.00004 0.00096 -0.00049 0.00048 -3.13428 D33 0.00333 0.00005 -0.00011 0.00080 0.00070 0.00403 D34 -3.13721 0.00007 -0.00210 0.00142 -0.00069 -3.13789 D35 1.13243 0.00004 0.01370 0.00332 0.01695 1.14938 D36 -3.13187 0.00001 0.00077 0.00036 0.00116 -3.13071 D37 0.01078 0.00003 -0.00122 0.00098 -0.00023 0.01055 D38 -2.00277 0.00000 0.01458 0.00289 0.01741 -1.98536 D39 -1.62453 0.00003 -0.00763 -0.00179 -0.00914 -1.63367 D40 -1.02550 0.00001 -0.00999 -0.00235 -0.01225 -1.03775 D41 0.87115 -0.00001 -0.01093 -0.00264 -0.01353 0.85762 D42 2.53747 0.00004 0.00254 0.00045 0.00314 2.54060 D43 3.13650 0.00002 0.00019 -0.00010 0.00002 3.13652 D44 -1.25004 0.00000 -0.00075 -0.00039 -0.00125 -1.25129 D45 -3.14003 -0.00001 0.00156 -0.00212 -0.00056 -3.14059 D46 -0.00190 0.00001 -0.00048 0.00094 0.00047 -0.00143 D47 -0.00665 -0.00003 -0.00029 -0.00346 -0.00375 -0.01040 D48 3.13148 -0.00001 -0.00233 -0.00039 -0.00273 3.12876 D49 0.01048 0.00003 0.00172 0.00178 0.00351 0.01399 D50 2.12258 0.00004 0.00752 0.00172 0.00925 2.13183 D51 -2.08945 -0.00002 0.00684 0.00166 0.00850 -2.08095 D52 -3.13904 0.00001 -0.00007 0.00050 0.00043 -3.13861 D53 -1.02694 0.00002 0.00573 0.00043 0.00617 -1.02077 D54 1.04422 -0.00004 0.00505 0.00037 0.00542 1.04964 D55 -0.00042 0.00002 -0.00148 0.00400 0.00252 0.00210 D56 3.13828 0.00001 -0.00175 0.00234 0.00059 3.13887 D57 -3.13862 0.00000 0.00052 0.00100 0.00152 -3.13711 D58 0.00007 0.00000 0.00024 -0.00066 -0.00042 -0.00035 D59 3.14038 -0.00001 -0.00034 -0.00119 -0.00153 3.13885 D60 0.00730 0.00000 0.00258 -0.00274 -0.00016 0.00714 D61 0.00175 -0.00001 -0.00006 0.00050 0.00044 0.00219 D62 -3.13133 0.00001 0.00286 -0.00105 0.00181 -3.12952 D63 -0.01073 -0.00002 -0.00264 0.00070 -0.00195 -0.01268 D64 -2.12285 -0.00002 -0.00849 0.00089 -0.00760 -2.13046 D65 2.08917 0.00003 -0.00781 0.00095 -0.00685 2.08232 D66 3.13907 -0.00001 0.00018 -0.00080 -0.00063 3.13844 D67 1.02695 -0.00001 -0.00567 -0.00061 -0.00628 1.02067 D68 -1.04421 0.00005 -0.00499 -0.00055 -0.00553 -1.04974 D69 -1.43223 0.00003 0.00593 0.00143 0.00731 -1.42492 D70 -0.58712 -0.00005 -0.01003 -0.00213 -0.01212 -0.59924 D71 -0.46733 0.00001 -0.00309 -0.00076 -0.00387 -0.47119 D72 -1.55212 -0.00002 -0.00097 -0.00001 -0.00099 -1.55310 D73 0.58734 0.00005 0.01027 0.00145 0.01168 0.59902 D74 1.43245 -0.00003 -0.00569 -0.00211 -0.00775 1.42470 D75 1.55224 0.00002 0.00125 -0.00075 0.00050 1.55275 D76 0.46745 -0.00001 0.00337 0.00000 0.00338 0.47084 D77 2.71916 0.00004 0.00813 0.00138 0.00945 2.72861 D78 -2.71892 -0.00004 -0.00784 -0.00218 -0.00997 -2.72889 D79 -2.59913 0.00002 -0.00090 -0.00081 -0.00172 -2.60085 D80 2.59927 -0.00002 0.00122 -0.00007 0.00116 2.60043 Item Value Threshold Converged? Maximum Force 0.000327 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.096026 0.001800 NO RMS Displacement 0.022647 0.001200 NO Predicted change in Energy=-1.860320D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.396512 0.670718 0.434594 2 1 0 -3.017370 1.259768 1.104216 3 6 0 -2.395997 -0.672375 0.434439 4 1 0 -3.016404 -1.262059 1.103920 5 6 0 -1.527422 -1.445577 -0.493484 6 6 0 -0.657919 -0.671946 -1.415094 7 1 0 -0.025989 -1.258608 -2.074816 8 6 0 -0.658441 0.672076 -1.414941 9 1 0 -0.026958 1.259382 -2.074519 10 6 0 -1.528544 1.444813 -0.493154 11 8 0 -1.533407 -2.671138 -0.492440 12 8 0 -1.535465 2.670370 -0.491806 13 6 0 2.140355 -1.180600 0.950686 14 6 0 2.873199 -0.733358 -0.091843 15 6 0 2.871430 0.734733 -0.092947 16 6 0 2.139703 1.181781 0.950453 17 1 0 1.953844 -2.213733 1.219785 18 1 0 3.390421 -1.347844 -0.821640 19 1 0 3.387425 1.349360 -0.823492 20 1 0 1.952499 2.214865 1.219260 21 6 0 1.612865 0.000520 1.723130 22 1 0 0.514740 0.000159 1.790911 23 1 0 1.976647 0.000787 2.762694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086664 0.000000 3 C 1.343093 2.137261 0.000000 4 H 2.137262 2.521827 1.086663 0.000000 5 C 2.468876 3.477281 1.487717 2.191448 0.000000 6 C 2.871724 3.955433 2.538048 3.500874 1.484556 7 H 3.954594 5.039526 3.500995 4.364282 2.188577 8 C 2.538045 3.500869 2.871734 3.955443 2.467522 9 H 3.500995 4.364278 3.954605 5.039537 3.473884 10 C 1.487720 2.191446 2.468884 3.477288 2.890390 11 O 3.573842 4.494828 2.366055 2.594831 1.225577 12 O 2.366057 2.594827 3.573848 4.494832 4.115955 13 C 4.927159 5.707985 4.593832 5.159679 3.950751 14 C 5.478907 6.332607 5.295764 6.032976 4.475940 15 C 5.294678 6.032149 5.477579 6.331371 4.925858 16 C 4.593968 5.159954 4.927143 5.708007 4.736641 17 H 5.278465 6.065603 4.681204 5.061865 3.955322 18 H 6.256302 7.181111 5.959583 6.690482 4.929749 19 H 5.957959 6.689207 6.254420 7.179377 5.663594 20 H 4.681238 5.062118 5.278401 6.065666 5.333121 21 C 4.264340 4.838164 4.264327 4.838146 4.106821 22 H 3.280950 3.812343 3.280961 3.812365 3.388073 23 H 4.999338 5.410710 4.999393 5.410810 4.997316 6 7 8 9 10 6 C 0.000000 7 H 1.085698 0.000000 8 C 1.344022 2.136111 0.000000 9 H 2.136113 2.517990 1.085699 0.000000 10 C 2.467514 3.473875 1.484551 2.188575 0.000000 11 O 2.369502 2.602204 3.576822 4.496816 4.115954 12 O 3.576817 4.496810 2.369499 2.602203 1.225577 13 C 3.699458 3.721934 4.106319 4.450014 4.736907 14 C 3.771414 3.551529 4.024713 4.038927 4.927557 15 C 4.022825 4.036861 3.769825 3.550006 4.474835 16 C 4.105947 4.449491 3.699256 3.721680 3.950851 17 H 4.017587 3.960606 4.700395 5.180594 5.333493 18 H 4.147058 3.640092 4.563482 4.477255 5.665956 19 H 4.560754 4.474226 4.144582 3.637469 4.927980 20 H 4.699764 5.179803 4.016991 3.959821 3.955124 21 C 3.931555 4.323846 3.931578 4.323875 4.106866 22 H 3.479271 4.101308 3.479269 4.101296 3.388065 23 H 4.984719 5.384991 4.984672 5.384898 4.997211 11 12 13 14 15 11 O 0.000000 12 O 5.341508 0.000000 13 C 4.219106 5.515651 0.000000 14 C 4.830492 5.584054 1.350538 0.000000 15 C 5.582306 4.829752 2.300465 1.468093 0.000000 16 C 5.515312 4.219344 2.362381 2.300469 1.350540 17 H 3.911759 6.241738 1.083774 2.181076 3.355396 18 H 5.109165 6.365469 2.175265 1.085226 2.266600 19 H 6.363065 5.107831 3.332204 2.266595 1.085225 20 H 6.241353 3.911665 3.411247 3.355399 2.181080 21 C 4.684607 4.684658 1.506639 2.328336 2.328345 22 H 4.067484 4.067451 2.177796 3.105663 3.105239 23 H 5.482295 5.482096 2.169297 3.080772 3.081233 16 17 18 19 20 16 C 0.000000 17 H 3.411246 0.000000 18 H 3.332209 2.642146 0.000000 19 H 2.175265 4.350376 2.697206 0.000000 20 H 1.083774 4.428599 4.350378 2.642149 0.000000 21 C 1.506640 2.296202 3.384324 3.384334 2.296205 22 H 2.177867 2.701579 4.112430 4.111906 2.701640 23 H 2.169228 2.699109 4.082281 4.082852 2.699058 21 22 23 21 C 0.000000 22 H 1.100215 0.000000 23 H 1.101376 1.755430 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.234685 -0.671101 -0.903559 2 1 0 -2.713159 -1.260303 -1.681209 3 6 0 -2.234380 0.671992 -0.903465 4 1 0 -2.712589 1.261524 -1.681028 5 6 0 -1.563263 1.445406 0.175765 6 6 0 -0.889810 0.671987 1.249166 7 1 0 -0.398546 1.258802 2.019262 8 6 0 -0.890121 -0.672035 1.249073 9 1 0 -0.399120 -1.259188 2.019080 10 6 0 -1.563932 -1.444983 0.175564 11 8 0 -1.569086 2.670967 0.173431 12 8 0 -1.570303 -2.670542 0.173038 13 6 0 2.315584 1.180838 -0.526364 14 6 0 2.831402 0.733800 0.638985 15 6 0 2.829638 -0.734292 0.639896 16 6 0 2.315198 -1.181542 -0.525984 17 1 0 2.184924 2.213920 -0.826757 18 1 0 3.196503 1.348428 1.455471 19 1 0 3.193546 -1.348776 1.457022 20 1 0 2.184064 -2.214679 -0.825982 21 6 0 1.948789 -0.000430 -1.386614 22 1 0 0.884894 -0.000237 -1.666972 23 1 0 2.508075 -0.000737 -2.335418 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0263892 0.6154923 0.4761525 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 712.7661800509 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= 215 RedAO= T EigKep= 5.82D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Trans_states_complab\exo_reactants_B3LYP_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000008 -0.003623 0.000109 Ang= -0.42 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. 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) = -575.554376944 A.U. after 13 cycles NFock= 13 Conv=0.12D-08 -V/T= 2.0094 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 0.000280711 0.000221674 0.000278644 2 1 -0.000222991 -0.000067299 -0.000192906 3 6 0.000282708 -0.000219823 0.000278725 4 1 -0.000222749 0.000067177 -0.000192533 5 6 0.000002111 -0.000488020 0.000073295 6 6 0.000012191 0.000090703 0.000000183 7 1 -0.000024132 0.000032029 0.000016964 8 6 0.000015264 -0.000093700 -0.000001145 9 1 -0.000025853 -0.000033006 0.000016420 10 6 0.000002795 0.000489333 0.000079408 11 8 -0.000047482 0.000253817 -0.000124874 12 8 -0.000047915 -0.000255041 -0.000126008 13 6 0.000078362 0.000152836 -0.000154922 14 6 -0.000285508 -0.000216519 0.000120559 15 6 0.000033290 0.000218121 0.000348407 16 6 -0.000103999 -0.000155040 -0.000284670 17 1 -0.000005631 -0.000064129 0.000094411 18 1 0.000076188 0.000047328 -0.000139237 19 1 0.000089492 -0.000046195 -0.000130415 20 1 -0.000034060 0.000064106 0.000074363 21 6 0.000454333 0.000001379 -0.000055466 22 1 -0.000117511 0.000022184 0.000027711 23 1 -0.000189617 -0.000021913 -0.000006913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489333 RMS 0.000174130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000254907 RMS 0.000069676 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 DE= -1.90D-05 DEPred=-1.86D-06 R= 1.02D+01 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 1.3224D+00 4.4156D-01 Trust test= 1.02D+01 RLast= 1.47D-01 DXMaxT set to 7.86D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00032 0.00230 0.00361 0.00634 0.01176 Eigenvalues --- 0.01239 0.01258 0.01481 0.01543 0.01709 Eigenvalues --- 0.01838 0.01893 0.01971 0.02037 0.02130 Eigenvalues --- 0.02243 0.03230 0.03311 0.03891 0.04654 Eigenvalues --- 0.04938 0.05349 0.06338 0.07453 0.07860 Eigenvalues --- 0.09145 0.09655 0.09657 0.10082 0.15594 Eigenvalues --- 0.15963 0.15998 0.15999 0.16000 0.16157 Eigenvalues --- 0.17278 0.17453 0.18179 0.20105 0.21999 Eigenvalues --- 0.28100 0.28464 0.29020 0.30037 0.30109 Eigenvalues --- 0.30534 0.33076 0.33740 0.34092 0.34436 Eigenvalues --- 0.34459 0.34463 0.34801 0.36658 0.36767 Eigenvalues --- 0.36785 0.40330 0.48114 0.49614 0.53195 Eigenvalues --- 0.57244 0.97735 1.00294 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.14275596D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.45865 0.95997 -3.33933 2.17605 -0.25534 Iteration 1 RMS(Cart)= 0.02420393 RMS(Int)= 0.00021922 Iteration 2 RMS(Cart)= 0.00029327 RMS(Int)= 0.00014196 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00014196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05350 -0.00003 0.00007 -0.00006 0.00001 2.05350 R2 2.53808 0.00019 -0.00038 0.00046 -0.00037 2.53770 R3 2.81138 0.00006 0.00023 -0.00015 0.00015 2.81153 R4 6.20010 0.00003 0.07048 0.02883 0.09934 6.29944 R5 2.05350 -0.00003 0.00007 -0.00006 0.00001 2.05350 R6 2.81138 0.00006 0.00023 -0.00014 0.00015 2.81153 R7 6.20012 0.00003 0.07046 0.02884 0.09934 6.29946 R8 2.80540 0.00004 0.00007 -0.00006 0.00009 2.80550 R9 2.31600 -0.00025 -0.00014 0.00006 -0.00007 2.31593 R10 6.40253 -0.00003 0.00828 0.01150 0.01973 6.42226 R11 2.05167 -0.00004 -0.00004 -0.00011 -0.00014 2.05153 R12 2.53983 -0.00001 0.00004 0.00003 0.00024 2.54007 R13 2.05167 -0.00004 -0.00004 -0.00011 -0.00014 2.05153 R14 2.80539 0.00005 0.00007 -0.00005 0.00011 2.80550 R15 2.31601 -0.00025 -0.00014 0.00006 -0.00007 2.31593 R16 6.40252 -0.00004 0.00830 0.01146 0.01971 6.42222 R17 2.55215 -0.00012 0.00002 0.00009 0.00010 2.55225 R18 2.04804 0.00009 -0.00002 -0.00002 -0.00003 2.04800 R19 2.84714 -0.00002 0.00003 -0.00015 -0.00010 2.84703 R20 2.77429 0.00010 0.00008 -0.00018 -0.00011 2.77418 R21 2.05078 0.00010 -0.00010 0.00013 0.00003 2.05081 R22 2.55215 -0.00013 0.00002 0.00008 0.00009 2.55225 R23 2.05078 0.00010 -0.00010 0.00013 0.00003 2.05081 R24 2.04804 0.00009 -0.00002 -0.00002 -0.00003 2.04800 R25 2.84714 -0.00002 0.00003 -0.00015 -0.00011 2.84703 R26 2.07911 0.00012 -0.00034 0.00023 -0.00011 2.07900 R27 2.08130 -0.00007 0.00034 0.00001 0.00035 2.08165 A1 2.14404 -0.00002 0.00020 -0.00020 -0.00016 2.14388 A2 2.02145 0.00001 -0.00028 0.00015 0.00010 2.02156 A3 1.94230 0.00019 0.01639 0.00683 0.02324 1.96553 A4 2.11768 0.00001 0.00007 0.00006 0.00005 2.11773 A5 2.14405 -0.00002 0.00020 -0.00020 -0.00016 2.14388 A6 2.11767 0.00002 0.00007 0.00007 0.00007 2.11774 A7 2.02146 0.00001 -0.00028 0.00015 0.00010 2.02156 A8 1.94231 0.00019 0.01639 0.00683 0.02323 1.96554 A9 2.04690 -0.00008 -0.00009 -0.00019 -0.00001 2.04689 A10 2.11336 0.00005 -0.00008 0.00020 -0.00007 2.11329 A11 2.12293 0.00003 0.00017 -0.00001 0.00008 2.12301 A12 1.41332 -0.00010 -0.02176 -0.00599 -0.02812 1.38520 A13 2.01427 0.00011 -0.00096 -0.00003 -0.00103 2.01323 A14 2.02255 -0.00002 0.00005 0.00001 0.00016 2.02271 A15 2.11861 0.00006 0.00002 0.00013 -0.00006 2.11855 A16 2.14201 -0.00004 -0.00007 -0.00013 -0.00010 2.14190 A17 2.14201 -0.00004 -0.00007 -0.00014 -0.00011 2.14190 A18 2.11860 0.00006 0.00002 0.00013 -0.00005 2.11855 A19 2.02255 -0.00002 0.00005 0.00000 0.00016 2.02271 A20 2.04690 -0.00008 -0.00009 -0.00019 -0.00001 2.04689 A21 2.11336 0.00005 -0.00008 0.00020 -0.00007 2.11329 A22 2.12293 0.00003 0.00017 -0.00001 0.00008 2.12301 A23 1.41332 -0.00010 -0.02176 -0.00599 -0.02812 1.38520 A24 2.01424 0.00011 -0.00095 -0.00002 -0.00102 2.01322 A25 2.21522 0.00006 0.00022 -0.00008 0.00013 2.21535 A26 1.90301 0.00000 -0.00034 0.00039 0.00006 1.90307 A27 2.16489 -0.00006 0.00011 -0.00031 -0.00021 2.16469 A28 1.90825 -0.00001 0.00013 -0.00017 -0.00004 1.90821 A29 2.20213 0.00013 -0.00031 0.00050 0.00019 2.20232 A30 2.17280 -0.00013 0.00018 -0.00034 -0.00016 2.17264 A31 1.90825 -0.00001 0.00013 -0.00018 -0.00005 1.90820 A32 2.17279 -0.00013 0.00018 -0.00033 -0.00015 2.17265 A33 2.20213 0.00013 -0.00031 0.00051 0.00020 2.20232 A34 2.21522 0.00006 0.00022 -0.00009 0.00013 2.21535 A35 1.90302 0.00000 -0.00034 0.00038 0.00005 1.90306 A36 2.16490 -0.00006 0.00011 -0.00032 -0.00021 2.16468 A37 1.80213 0.00002 0.00039 -0.00042 -0.00005 1.80208 A38 1.96143 -0.00001 0.00279 0.00017 0.00294 1.96437 A39 1.94816 0.00005 -0.00278 0.00040 -0.00238 1.94578 A40 1.96153 -0.00002 0.00279 0.00002 0.00279 1.96432 A41 1.94806 0.00005 -0.00278 0.00055 -0.00223 1.94583 A42 1.84577 -0.00008 -0.00043 -0.00067 -0.00108 1.84469 A43 0.75780 0.00004 -0.00453 -0.00238 -0.00706 0.75074 A44 2.60626 -0.00004 -0.00376 -0.00037 -0.00451 2.60175 A45 0.75780 0.00004 -0.00453 -0.00238 -0.00706 0.75074 A46 2.60621 -0.00004 -0.00375 -0.00034 -0.00448 2.60173 A47 0.88136 0.00006 -0.00119 -0.00159 -0.00288 0.87848 A48 2.16543 -0.00005 -0.00088 0.00119 0.00031 2.16575 A49 2.16550 -0.00005 -0.00088 0.00115 0.00027 2.16577 D1 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 -3.13684 -0.00017 0.00289 -0.00266 0.00021 -3.13663 D3 3.13685 0.00017 -0.00289 0.00266 -0.00022 3.13663 D4 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 D5 3.13313 0.00012 -0.00340 0.00222 -0.00120 3.13193 D6 -0.00813 0.00007 -0.00215 0.00164 -0.00051 -0.00864 D7 -0.00403 -0.00003 -0.00070 -0.00027 -0.00100 -0.00503 D8 3.13789 -0.00009 0.00055 -0.00085 -0.00031 3.13758 D9 2.65495 -0.00006 -0.00173 -0.00080 -0.00255 2.65239 D10 -2.24253 -0.00004 -0.00737 -0.00197 -0.00896 -2.25148 D11 0.00402 0.00003 0.00071 0.00026 0.00101 0.00503 D12 -3.13787 0.00009 -0.00055 0.00083 0.00029 -3.13758 D13 -3.13314 -0.00012 0.00340 -0.00222 0.00121 -3.13193 D14 0.00815 -0.00007 0.00214 -0.00164 0.00049 0.00865 D15 -2.65494 0.00006 0.00173 0.00080 0.00255 -2.65239 D16 2.24228 0.00004 0.00739 0.00211 0.00911 2.25139 D17 3.13072 0.00000 -0.00108 -0.00004 -0.00117 3.12955 D18 -0.00403 -0.00003 -0.00071 -0.00026 -0.00101 -0.00503 D19 -0.01057 -0.00005 0.00019 -0.00062 -0.00045 -0.01102 D20 3.13787 -0.00009 0.00056 -0.00084 -0.00029 3.13758 D21 1.98537 0.00002 -0.01428 -0.00427 -0.01845 1.96692 D22 -1.14938 -0.00002 -0.01391 -0.00449 -0.01829 -1.16767 D23 1.63367 -0.00004 0.00777 0.00162 0.00873 1.64240 D24 1.03775 -0.00002 0.01020 0.00265 0.01265 1.05040 D25 -0.85776 -0.00001 0.01136 0.00254 0.01374 -0.84402 D26 -2.54061 -0.00005 -0.00238 -0.00114 -0.00388 -2.54449 D27 -3.13653 -0.00003 0.00005 -0.00011 0.00005 -3.13648 D28 1.25115 -0.00002 0.00121 -0.00022 0.00114 1.25228 D29 3.13426 0.00004 -0.00039 0.00025 -0.00015 3.13411 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D32 -3.13428 -0.00004 0.00040 -0.00024 0.00018 -3.13410 D33 0.00403 0.00003 0.00070 0.00027 0.00100 0.00503 D34 -3.13789 0.00009 -0.00055 0.00086 0.00031 -3.13759 D35 1.14938 0.00002 0.01390 0.00450 0.01829 1.16767 D36 -3.13071 0.00000 0.00107 0.00003 0.00115 -3.12956 D37 0.01055 0.00005 -0.00019 0.00062 0.00046 0.01101 D38 -1.98536 -0.00002 0.01427 0.00427 0.01844 -1.96692 D39 -1.63367 0.00005 -0.00777 -0.00161 -0.00872 -1.64239 D40 -1.03775 0.00002 -0.01020 -0.00264 -0.01265 -1.05040 D41 0.85762 0.00002 -0.01136 -0.00245 -0.01365 0.84397 D42 2.54060 0.00005 0.00238 0.00115 0.00388 2.54449 D43 3.13652 0.00003 -0.00005 0.00011 -0.00004 3.13648 D44 -1.25129 0.00002 -0.00121 0.00031 -0.00104 -1.25234 D45 -3.14059 0.00003 -0.00044 0.00279 0.00235 -3.13824 D46 -0.00143 0.00000 0.00020 -0.00057 -0.00037 -0.00180 D47 -0.01040 0.00004 -0.00175 0.00259 0.00084 -0.00956 D48 3.12876 0.00000 -0.00112 -0.00076 -0.00188 3.12687 D49 0.01399 0.00002 0.00264 -0.00116 0.00147 0.01546 D50 2.13183 -0.00001 0.00767 -0.00131 0.00636 2.13819 D51 -2.08095 -0.00008 0.00711 -0.00177 0.00534 -2.07561 D52 -3.13861 0.00002 0.00137 -0.00135 0.00002 -3.13859 D53 -1.02077 0.00000 0.00640 -0.00149 0.00491 -1.01586 D54 1.04964 -0.00008 0.00584 -0.00195 0.00388 1.05352 D55 0.00210 -0.00008 0.00003 -0.00320 -0.00317 -0.00106 D56 3.13887 -0.00002 0.00061 -0.00276 -0.00215 3.13672 D57 -3.13711 -0.00005 -0.00058 0.00009 -0.00050 -3.13761 D58 -0.00035 0.00002 -0.00001 0.00053 0.00052 0.00018 D59 3.13885 0.00004 0.00041 -0.00014 0.00027 3.13912 D60 0.00714 0.00009 0.00170 0.00237 0.00407 0.01121 D61 0.00219 -0.00002 -0.00018 -0.00059 -0.00077 0.00142 D62 -3.12952 0.00002 0.00110 0.00193 0.00303 -3.12649 D63 -0.01268 -0.00007 -0.00261 -0.00082 -0.00344 -0.01612 D64 -2.13046 -0.00005 -0.00765 -0.00078 -0.00842 -2.13888 D65 2.08232 0.00003 -0.00709 -0.00032 -0.00740 2.07492 D66 3.13844 -0.00002 -0.00137 0.00160 0.00023 3.13867 D67 1.02067 -0.00001 -0.00640 0.00165 -0.00476 1.01590 D68 -1.04974 0.00007 -0.00585 0.00210 -0.00374 -1.05348 D69 -1.42492 0.00000 0.00596 0.00272 0.00861 -1.41631 D70 -0.59924 0.00000 -0.01009 -0.00172 -0.01176 -0.61099 D71 -0.47119 0.00002 -0.00318 0.00000 -0.00325 -0.47444 D72 -1.55310 -0.00002 -0.00094 0.00107 0.00019 -1.55291 D73 0.59902 0.00000 0.01008 0.00232 0.01235 0.61136 D74 1.42470 0.00000 -0.00597 -0.00212 -0.00803 1.41668 D75 1.55275 0.00002 0.00094 -0.00040 0.00048 1.55323 D76 0.47084 -0.00002 0.00318 0.00067 0.00392 0.47476 D77 2.72861 0.00000 0.00802 0.00257 0.01053 2.73914 D78 -2.72889 0.00000 -0.00803 -0.00187 -0.00984 -2.73873 D79 -2.60085 0.00002 -0.00112 -0.00015 -0.00133 -2.60218 D80 2.60043 -0.00002 0.00112 0.00092 0.00210 2.60253 Item Value Threshold Converged? Maximum Force 0.000255 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.104074 0.001800 NO RMS Displacement 0.024317 0.001200 NO Predicted change in Energy=-9.217836D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.433658 0.670626 0.420217 2 1 0 -3.072281 1.259677 1.072924 3 6 0 -2.433230 -0.672269 0.420282 4 1 0 -3.071478 -1.261661 1.073047 5 6 0 -1.539927 -1.445796 -0.483717 6 6 0 -0.644769 -0.672415 -1.380727 7 1 0 0.005506 -1.259087 -2.022237 8 6 0 -0.645200 0.671733 -1.380796 9 1 0 0.004696 1.258754 -2.022370 10 6 0 -1.540853 1.444633 -0.483862 11 8 0 -1.546358 -2.671316 -0.482743 12 8 0 -1.548067 2.670149 -0.483010 13 6 0 2.152308 -1.180347 0.938603 14 6 0 2.882925 -0.732923 -0.105479 15 6 0 2.883149 0.735112 -0.104873 16 6 0 2.151560 1.181895 0.938802 17 1 0 1.966701 -2.213462 1.208329 18 1 0 3.399312 -1.347127 -0.836127 19 1 0 3.399593 1.349767 -0.835101 20 1 0 1.965355 2.214846 1.208743 21 6 0 1.627580 0.000543 1.713170 22 1 0 0.530169 0.000219 1.790849 23 1 0 1.999666 0.000541 2.749988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086667 0.000000 3 C 1.342895 2.136994 0.000000 4 H 2.136992 2.521337 1.086667 0.000000 5 C 2.468824 3.477186 1.487799 2.191590 0.000000 6 C 2.871808 3.955527 2.538153 3.501018 1.484605 7 H 3.954604 5.039540 3.501098 4.364472 2.188668 8 C 2.538155 3.501020 2.871806 3.955525 2.467634 9 H 3.501099 4.364474 3.954602 5.039538 3.473889 10 C 1.487799 2.191589 2.468823 3.477183 2.890429 11 O 3.573684 4.494580 2.366048 2.594918 1.225537 12 O 2.366048 2.594917 3.573683 4.494577 4.115953 13 C 4.972516 5.767850 4.642624 5.226148 3.965610 14 C 5.523800 6.389333 5.342434 6.092897 4.495873 15 C 5.343062 6.093400 5.524526 6.390006 4.946058 16 C 4.642688 5.226142 4.972633 5.767938 4.749252 17 H 5.319986 6.121468 4.728180 5.129081 3.968472 18 H 6.298672 7.233355 6.004377 6.747101 4.952778 19 H 6.005321 6.747877 6.299717 7.234317 5.686608 20 H 4.728393 5.129188 5.320211 6.121617 5.343381 21 C 4.314440 4.907548 4.314442 4.907551 4.117197 22 H 3.333518 3.883207 3.333530 3.883225 3.398515 23 H 5.052842 5.488408 5.052798 5.488332 5.007740 6 7 8 9 10 6 C 0.000000 7 H 1.085623 0.000000 8 C 1.344149 2.136102 0.000000 9 H 2.136101 2.517841 1.085622 0.000000 10 C 2.467635 3.473891 1.484607 2.188671 0.000000 11 O 2.369565 2.602443 3.576949 4.496851 4.115953 12 O 3.576951 4.496855 2.369568 2.602448 1.225538 13 C 3.668914 3.658078 4.078709 4.396455 4.749038 14 C 3.751606 3.497191 4.005891 3.990670 4.945173 15 C 4.006887 3.991734 3.752499 3.498070 4.496537 16 C 4.078987 4.396781 3.669151 3.658343 3.965717 17 H 3.987206 3.897906 4.674393 5.132559 5.343042 18 H 4.135991 3.596182 4.553081 4.440857 5.685353 19 H 4.554536 4.442436 4.137375 3.597669 4.953824 20 H 4.674867 5.133074 3.987719 3.898511 3.968833 21 C 3.897261 4.262752 3.897262 4.262758 4.117197 22 H 3.448450 4.049783 3.448442 4.049774 3.398495 23 H 4.950628 5.323295 4.950676 5.323384 5.007840 11 12 13 14 15 11 O 0.000000 12 O 5.341465 0.000000 13 C 4.233597 5.526308 0.000000 14 C 4.849561 5.599743 1.350592 0.000000 15 C 5.600631 4.850055 2.300424 1.468035 0.000000 16 C 5.526537 4.233638 2.362242 2.300422 1.350590 17 H 3.925676 6.250110 1.083757 2.181182 3.355363 18 H 5.132056 6.382771 2.175431 1.085241 2.266468 19 H 6.384019 5.132905 3.332150 2.266471 1.085242 20 H 6.250426 3.925998 3.411050 3.355362 2.181180 21 C 4.694118 4.694117 1.506584 2.328379 2.328374 22 H 4.076553 4.076521 2.179770 3.109505 3.109717 23 H 5.492145 5.492313 2.167697 3.077631 3.077396 16 17 18 19 20 16 C 0.000000 17 H 3.411050 0.000000 18 H 3.332148 2.642482 0.000000 19 H 2.175431 4.350332 2.696895 0.000000 20 H 1.083757 4.428308 4.350331 2.642480 0.000000 21 C 1.506583 2.296015 3.384400 3.384394 2.296013 22 H 2.179736 2.702469 4.116835 4.117097 2.702439 23 H 2.167733 2.698075 4.078657 4.078367 2.698104 21 22 23 21 C 0.000000 22 H 1.100157 0.000000 23 H 1.101563 1.754814 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.279209 -0.671670 -0.874765 2 1 0 -2.784956 -1.260976 -1.634886 3 6 0 -2.279351 0.671225 -0.874818 4 1 0 -2.785223 1.260361 -1.634987 5 6 0 -1.570218 1.445110 0.179592 6 6 0 -0.857299 0.672088 1.227559 7 1 0 -0.338018 1.259020 1.978848 8 6 0 -0.857159 -0.672061 1.227616 9 1 0 -0.337760 -1.258821 1.978957 10 6 0 -1.569916 -1.445319 0.179710 11 8 0 -1.576880 2.670627 0.177376 12 8 0 -1.576321 -2.670839 0.177593 13 6 0 2.322323 1.181292 -0.530749 14 6 0 2.846066 0.734151 0.631084 15 6 0 2.847028 -0.733883 0.630605 16 6 0 2.322637 -1.180950 -0.530963 17 1 0 2.189711 2.214335 -0.830357 18 1 0 3.217197 1.348556 1.445036 19 1 0 3.218820 -1.348338 1.444218 20 1 0 2.190363 -2.213973 -0.830788 21 6 0 1.951413 0.000199 -1.389376 22 1 0 0.887628 0.000053 -1.669924 23 1 0 2.509949 0.000392 -2.338837 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0330019 0.6112625 0.4722330 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 712.3667220175 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= 215 RedAO= T EigKep= 5.82D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Trans_states_complab\exo_reactants_B3LYP_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000005 -0.003360 -0.000138 Ang= 0.39 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. 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) = -575.554386468 A.U. after 13 cycles NFock= 13 Conv=0.13D-08 -V/T= 2.0094 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 0.000298377 0.000410319 0.000275615 2 1 -0.000208591 -0.000053620 -0.000209013 3 6 0.000298531 -0.000410269 0.000276192 4 1 -0.000208675 0.000053126 -0.000208879 5 6 0.000013316 -0.000347702 0.000113034 6 6 -0.000051561 0.000118764 -0.000023122 7 1 -0.000031064 0.000035858 0.000017101 8 6 -0.000053619 -0.000117153 -0.000022572 9 1 -0.000030281 -0.000035360 0.000017450 10 6 0.000014413 0.000348128 0.000111822 11 8 -0.000034513 0.000159943 -0.000132208 12 8 -0.000034686 -0.000160722 -0.000132329 13 6 -0.000089049 0.000123896 -0.000232379 14 6 -0.000029797 -0.000214699 0.000310281 15 6 -0.000191351 0.000213814 0.000194995 16 6 0.000002553 -0.000122602 -0.000167189 17 1 -0.000025663 -0.000081373 0.000064255 18 1 0.000062197 0.000034199 -0.000128901 19 1 0.000055422 -0.000034855 -0.000133306 20 1 -0.000011208 0.000081191 0.000074424 21 6 0.000572742 -0.000000869 0.000132179 22 1 -0.000110789 -0.000011052 -0.000173684 23 1 -0.000206703 0.000011037 -0.000023769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000572742 RMS 0.000175527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000291918 RMS 0.000066623 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -9.52D-06 DEPred=-9.22D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 1.3224D+00 4.9093D-01 Trust test= 1.03D+00 RLast= 1.64D-01 DXMaxT set to 7.86D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00026 0.00230 0.00395 0.00635 0.01166 Eigenvalues --- 0.01240 0.01250 0.01481 0.01534 0.01697 Eigenvalues --- 0.01838 0.01895 0.02029 0.02134 0.02237 Eigenvalues --- 0.02249 0.03128 0.03327 0.03888 0.04387 Eigenvalues --- 0.04971 0.05201 0.06323 0.07420 0.07771 Eigenvalues --- 0.08512 0.09581 0.09670 0.10226 0.15057 Eigenvalues --- 0.15958 0.15998 0.15999 0.16000 0.16089 Eigenvalues --- 0.16295 0.17338 0.18264 0.20071 0.21999 Eigenvalues --- 0.28130 0.28467 0.28956 0.29952 0.30109 Eigenvalues --- 0.30532 0.33078 0.33728 0.34027 0.34436 Eigenvalues --- 0.34459 0.34463 0.34783 0.36658 0.36763 Eigenvalues --- 0.36785 0.39704 0.48224 0.49613 0.53108 Eigenvalues --- 0.56456 0.96131 1.00294 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.81037857D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.58085 -0.06262 -3.03678 4.22613 -1.70758 Iteration 1 RMS(Cart)= 0.00852150 RMS(Int)= 0.00010430 Iteration 2 RMS(Cart)= 0.00003541 RMS(Int)= 0.00010224 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05350 -0.00003 -0.00007 0.00002 -0.00005 2.05346 R2 2.53770 0.00029 0.00002 0.00063 0.00092 2.53862 R3 2.81153 0.00000 -0.00001 -0.00006 -0.00016 2.81137 R4 6.29944 0.00001 0.01882 0.02397 0.04275 6.34219 R5 2.05350 -0.00003 -0.00007 0.00002 -0.00005 2.05346 R6 2.81153 -0.00001 -0.00001 -0.00006 -0.00016 2.81137 R7 6.29946 0.00001 0.01882 0.02395 0.04274 6.34220 R8 2.80550 0.00001 0.00013 -0.00010 -0.00002 2.80548 R9 2.31593 -0.00016 -0.00012 -0.00006 -0.00018 2.31575 R10 6.42226 0.00002 0.00584 0.01318 0.01907 6.44134 R11 2.05153 -0.00005 -0.00013 0.00001 -0.00012 2.05141 R12 2.54007 -0.00005 0.00014 -0.00029 -0.00023 2.53984 R13 2.05153 -0.00005 -0.00013 0.00001 -0.00012 2.05141 R14 2.80550 0.00001 0.00012 -0.00011 -0.00003 2.80547 R15 2.31593 -0.00016 -0.00012 -0.00006 -0.00018 2.31575 R16 6.42222 0.00002 0.00589 0.01312 0.01907 6.44129 R17 2.55225 -0.00014 -0.00011 -0.00011 -0.00022 2.55203 R18 2.04800 0.00010 0.00012 0.00005 0.00017 2.04817 R19 2.84703 -0.00003 -0.00025 0.00007 -0.00019 2.84684 R20 2.77418 0.00013 0.00013 0.00047 0.00060 2.77479 R21 2.05081 0.00010 0.00025 -0.00011 0.00014 2.05095 R22 2.55225 -0.00014 -0.00011 -0.00011 -0.00021 2.55203 R23 2.05081 0.00010 0.00025 -0.00011 0.00014 2.05095 R24 2.04800 0.00010 0.00012 0.00005 0.00017 2.04817 R25 2.84703 -0.00003 -0.00025 0.00007 -0.00019 2.84684 R26 2.07900 0.00013 0.00036 0.00004 0.00040 2.07940 R27 2.08165 -0.00009 -0.00004 -0.00017 -0.00020 2.08145 A1 2.14388 -0.00002 -0.00087 0.00029 -0.00056 2.14332 A2 2.02156 0.00002 0.00073 -0.00033 0.00029 2.02185 A3 1.96553 0.00016 0.00783 0.00358 0.01146 1.97699 A4 2.11773 -0.00001 0.00015 0.00005 0.00028 2.11801 A5 2.14388 -0.00002 -0.00087 0.00029 -0.00056 2.14332 A6 2.11774 -0.00001 0.00015 0.00005 0.00028 2.11801 A7 2.02156 0.00003 0.00074 -0.00033 0.00030 2.02185 A8 1.96554 0.00016 0.00783 0.00358 0.01146 1.97700 A9 2.04689 -0.00005 -0.00025 -0.00030 -0.00077 2.04612 A10 2.11329 0.00003 0.00032 0.00029 0.00068 2.11397 A11 2.12301 0.00002 -0.00007 0.00001 0.00009 2.12310 A12 1.38520 -0.00005 -0.00574 -0.00362 -0.00908 1.37612 A13 2.01323 0.00010 0.00165 -0.00002 0.00165 2.01488 A14 2.02271 -0.00002 0.00018 -0.00017 -0.00006 2.02265 A15 2.11855 0.00006 0.00010 0.00025 0.00049 2.11904 A16 2.14190 -0.00004 -0.00027 -0.00008 -0.00042 2.14148 A17 2.14190 -0.00004 -0.00027 -0.00008 -0.00042 2.14148 A18 2.11855 0.00006 0.00010 0.00025 0.00049 2.11904 A19 2.02271 -0.00002 0.00018 -0.00017 -0.00006 2.02265 A20 2.04689 -0.00005 -0.00025 -0.00030 -0.00077 2.04612 A21 2.11329 0.00003 0.00032 0.00029 0.00068 2.11397 A22 2.12301 0.00002 -0.00007 0.00001 0.00009 2.12310 A23 1.38520 -0.00005 -0.00575 -0.00361 -0.00908 1.37612 A24 2.01322 0.00010 0.00164 0.00000 0.00166 2.01488 A25 2.21535 0.00006 0.00023 0.00026 0.00049 2.21585 A26 1.90307 -0.00003 0.00021 -0.00048 -0.00029 1.90278 A27 2.16469 -0.00002 -0.00045 0.00024 -0.00021 2.16447 A28 1.90821 0.00000 -0.00015 0.00017 0.00003 1.90823 A29 2.20232 0.00011 0.00106 -0.00015 0.00090 2.20323 A30 2.17264 -0.00011 -0.00091 -0.00001 -0.00093 2.17172 A31 1.90820 0.00000 -0.00015 0.00017 0.00003 1.90823 A32 2.17265 -0.00011 -0.00091 -0.00001 -0.00093 2.17172 A33 2.20232 0.00011 0.00106 -0.00015 0.00090 2.20323 A34 2.21535 0.00006 0.00023 0.00026 0.00050 2.21585 A35 1.90306 -0.00003 0.00021 -0.00049 -0.00028 1.90278 A36 2.16468 -0.00002 -0.00045 0.00024 -0.00021 2.16447 A37 1.80208 0.00006 -0.00014 0.00063 0.00051 1.80259 A38 1.96437 -0.00005 -0.00001 -0.00071 -0.00070 1.96367 A39 1.94578 0.00005 0.00079 0.00031 0.00111 1.94689 A40 1.96432 -0.00004 0.00005 -0.00073 -0.00066 1.96366 A41 1.94583 0.00005 0.00073 0.00033 0.00107 1.94690 A42 1.84469 -0.00007 -0.00137 0.00016 -0.00123 1.84346 A43 0.75074 0.00004 -0.00154 -0.00217 -0.00356 0.74718 A44 2.60175 -0.00001 -0.00147 0.00066 -0.00055 2.60120 A45 0.75074 0.00004 -0.00154 -0.00216 -0.00356 0.74719 A46 2.60173 -0.00001 -0.00148 0.00066 -0.00056 2.60117 A47 0.87848 0.00004 -0.00074 -0.00179 -0.00242 0.87605 A48 2.16575 -0.00002 -0.00009 0.00202 0.00187 2.16762 A49 2.16577 -0.00001 -0.00008 0.00202 0.00189 2.16766 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13663 -0.00017 -0.00498 -0.00134 -0.00629 3.14027 D3 3.13663 0.00017 0.00500 0.00130 0.00627 -3.14028 D4 0.00000 0.00000 0.00002 -0.00004 -0.00002 -0.00002 D5 3.13193 0.00015 0.00364 0.00118 0.00482 3.13675 D6 -0.00864 0.00007 0.00237 0.00022 0.00258 -0.00607 D7 -0.00503 -0.00001 -0.00103 -0.00004 -0.00103 -0.00607 D8 3.13758 -0.00009 -0.00229 -0.00099 -0.00328 3.13430 D9 2.65239 -0.00005 -0.00147 0.00001 -0.00136 2.65103 D10 -2.25148 0.00001 -0.00244 -0.00021 -0.00287 -2.25435 D11 0.00503 0.00001 0.00099 0.00010 0.00106 0.00609 D12 -3.13758 0.00009 0.00230 0.00098 0.00327 -3.13431 D13 -3.13193 -0.00015 -0.00365 -0.00115 -0.00481 -3.13674 D14 0.00865 -0.00007 -0.00234 -0.00027 -0.00260 0.00604 D15 -2.65239 0.00005 0.00147 -0.00001 0.00136 -2.65103 D16 2.25139 -0.00001 0.00241 0.00018 0.00281 2.25420 D17 3.12955 0.00002 -0.00049 0.00021 -0.00024 3.12931 D18 -0.00503 -0.00001 -0.00100 -0.00009 -0.00105 -0.00609 D19 -0.01102 -0.00006 -0.00181 -0.00068 -0.00246 -0.01348 D20 3.13758 -0.00009 -0.00231 -0.00097 -0.00328 3.13430 D21 1.96692 0.00003 -0.00293 -0.00284 -0.00586 1.96106 D22 -1.16767 0.00000 -0.00344 -0.00314 -0.00668 -1.17434 D23 1.64240 -0.00007 0.00067 0.00049 0.00165 1.64405 D24 1.05040 -0.00005 0.00195 0.00134 0.00342 1.05382 D25 -0.84402 -0.00005 0.00232 0.00065 0.00311 -0.84091 D26 -2.54449 -0.00006 -0.00125 -0.00109 -0.00213 -2.54661 D27 -3.13648 -0.00003 0.00003 -0.00024 -0.00036 -3.13684 D28 1.25228 -0.00004 0.00040 -0.00093 -0.00067 1.25161 D29 3.13411 0.00003 0.00053 0.00032 0.00087 3.13498 D30 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 D31 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 D32 -3.13410 -0.00003 -0.00055 -0.00031 -0.00087 -3.13497 D33 0.00503 0.00001 0.00102 0.00005 0.00104 0.00607 D34 -3.13759 0.00009 0.00229 0.00102 0.00330 -3.13429 D35 1.16767 0.00000 0.00343 0.00314 0.00667 1.17435 D36 -3.12956 -0.00002 0.00051 -0.00024 0.00023 -3.12933 D37 0.01101 0.00006 0.00179 0.00072 0.00249 0.01350 D38 -1.96692 -0.00003 0.00293 0.00285 0.00586 -1.96105 D39 -1.64239 0.00007 -0.00068 -0.00048 -0.00165 -1.64404 D40 -1.05040 0.00005 -0.00196 -0.00134 -0.00342 -1.05382 D41 0.84397 0.00005 -0.00235 -0.00066 -0.00314 0.84083 D42 2.54449 0.00006 0.00125 0.00109 0.00213 2.54661 D43 3.13648 0.00003 -0.00003 0.00024 0.00036 3.13684 D44 -1.25234 0.00004 -0.00042 0.00092 0.00064 -1.25169 D45 -3.13824 -0.00004 0.00081 -0.00111 -0.00030 -3.13854 D46 -0.00180 0.00002 0.00069 0.00056 0.00125 -0.00055 D47 -0.00956 -0.00007 -0.00105 0.00016 -0.00089 -0.01045 D48 3.12687 -0.00001 -0.00117 0.00183 0.00067 3.12754 D49 0.01546 0.00007 0.00063 -0.00012 0.00050 0.01596 D50 2.13819 0.00003 0.00064 -0.00099 -0.00035 2.13784 D51 -2.07561 -0.00005 -0.00059 -0.00104 -0.00162 -2.07723 D52 -3.13859 0.00004 -0.00116 0.00110 -0.00006 -3.13865 D53 -1.01586 0.00000 -0.00114 0.00024 -0.00091 -1.01677 D54 1.05352 -0.00008 -0.00237 0.00018 -0.00218 1.05134 D55 -0.00106 0.00004 0.00111 -0.00013 0.00098 -0.00008 D56 3.13672 0.00005 -0.00029 0.00166 0.00136 3.13808 D57 -3.13761 -0.00002 0.00122 -0.00177 -0.00054 -3.13815 D58 0.00018 -0.00001 -0.00019 0.00002 -0.00016 0.00001 D59 3.13912 0.00000 -0.00174 0.00122 -0.00052 3.13861 D60 0.01121 0.00000 -0.00068 0.00004 -0.00064 0.01057 D61 0.00142 -0.00001 -0.00029 -0.00061 -0.00090 0.00052 D62 -3.12649 0.00000 0.00077 -0.00179 -0.00102 -3.12751 D63 -0.01612 -0.00004 0.00007 0.00004 0.00011 -0.01601 D64 -2.13888 0.00000 0.00009 0.00089 0.00098 -2.13790 D65 2.07492 0.00008 0.00132 0.00095 0.00226 2.07718 D66 3.13867 -0.00004 0.00108 -0.00109 -0.00001 3.13866 D67 1.01590 0.00000 0.00110 -0.00025 0.00086 1.01676 D68 -1.05348 0.00008 0.00233 -0.00019 0.00214 -1.05134 D69 -1.41631 -0.00005 0.00198 0.00106 0.00309 -1.41322 D70 -0.61099 0.00003 -0.00207 -0.00103 -0.00313 -0.61412 D71 -0.47444 0.00001 -0.00056 -0.00031 -0.00082 -0.47526 D72 -1.55291 -0.00003 0.00045 0.00033 0.00075 -1.55217 D73 0.61136 -0.00003 0.00190 0.00090 0.00283 0.61419 D74 1.41668 0.00004 -0.00214 -0.00119 -0.00338 1.41330 D75 1.55323 0.00003 -0.00063 -0.00047 -0.00107 1.55216 D76 0.47476 -0.00001 0.00038 0.00016 0.00049 0.47525 D77 2.73914 -0.00004 0.00192 0.00098 0.00294 2.74208 D78 -2.73873 0.00004 -0.00212 -0.00111 -0.00327 -2.74200 D79 -2.60218 0.00002 -0.00061 -0.00039 -0.00096 -2.60314 D80 2.60253 -0.00002 0.00040 0.00025 0.00060 2.60314 Item Value Threshold Converged? Maximum Force 0.000292 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.039683 0.001800 NO RMS Displacement 0.008534 0.001200 NO Predicted change in Energy=-5.409829D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.445665 0.670851 0.415778 2 1 0 -3.093281 1.259304 1.060066 3 6 0 -2.445190 -0.672529 0.415755 4 1 0 -3.092391 -1.261462 1.060022 5 6 0 -1.545571 -1.446269 -0.481635 6 6 0 -0.643288 -0.672182 -1.370845 7 1 0 0.011898 -1.258367 -2.007680 8 6 0 -0.643760 0.671844 -1.370817 9 1 0 0.011013 1.258514 -2.007630 10 6 0 -1.546581 1.445260 -0.481571 11 8 0 -1.554034 -2.671679 -0.483576 12 8 0 -1.555916 2.670663 -0.483472 13 6 0 2.160013 -1.180575 0.937609 14 6 0 2.887893 -0.733251 -0.108278 15 6 0 2.887469 0.735103 -0.108262 16 6 0 2.159246 1.181984 0.937576 17 1 0 1.974998 -2.213595 1.208457 18 1 0 3.402070 -1.346735 -0.841195 19 1 0 3.401279 1.348900 -0.841174 20 1 0 1.973564 2.214891 1.208397 21 6 0 1.637843 0.000546 1.713352 22 1 0 0.540380 0.000201 1.793259 23 1 0 2.010713 0.000676 2.749775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086642 0.000000 3 C 1.343380 2.137087 0.000000 4 H 2.137087 2.520767 1.086643 0.000000 5 C 2.469355 3.477409 1.487715 2.191691 0.000000 6 C 2.871292 3.955052 2.537476 3.500638 1.484594 7 H 3.954067 5.039035 3.500503 4.364334 2.188568 8 C 2.537476 3.500637 2.871293 3.955053 2.467855 9 H 3.500503 4.364333 3.954068 5.039036 3.473826 10 C 1.487715 2.191690 2.469356 3.477410 2.891529 11 O 3.574402 4.494969 2.366338 2.595756 1.225441 12 O 2.366337 2.595753 3.574402 4.494968 4.116945 13 C 4.991227 5.793539 4.662438 5.254453 3.976958 14 C 5.540124 6.411688 5.359111 6.116186 4.505929 15 C 5.359203 6.116301 5.540150 6.411699 4.954759 16 C 4.662481 5.254523 4.991226 5.793541 4.758943 17 H 5.337661 6.145770 4.747770 5.158199 3.979900 18 H 6.312419 7.252297 6.018714 6.767564 4.961687 19 H 6.018840 6.767722 6.312468 7.252330 5.693292 20 H 4.747830 5.158300 5.337683 6.145807 5.352066 21 C 4.336824 4.939108 4.336813 4.939092 4.128604 22 H 3.356142 3.914895 3.356145 3.914902 3.408608 23 H 5.075035 5.521776 5.075029 5.521769 5.018248 6 7 8 9 10 6 C 0.000000 7 H 1.085560 0.000000 8 C 1.344026 2.135696 0.000000 9 H 2.135695 2.516882 1.085560 0.000000 10 C 2.467855 3.473826 1.484593 2.188568 0.000000 11 O 2.369534 2.602400 3.577001 4.496502 4.116946 12 O 3.577001 4.496502 2.369533 2.602400 1.225440 13 C 3.666868 3.646255 4.076939 4.386546 4.758982 14 C 3.750606 3.486377 4.005106 3.981345 4.954777 15 C 4.005098 3.981284 3.750683 3.486482 4.506049 16 C 4.076878 4.386451 3.666847 3.646231 3.976989 17 H 3.985495 3.887127 4.672933 5.124060 5.352095 18 H 4.135271 3.586330 4.552351 4.432512 5.693303 19 H 4.552346 4.432436 4.135369 3.586460 4.961847 20 H 4.672857 5.123945 3.985440 3.887042 3.979917 21 C 3.894662 4.251428 3.894670 4.251443 4.128612 22 H 3.444521 4.038617 3.444513 4.038606 3.408585 23 H 4.947319 5.311669 4.947320 5.311672 5.018242 11 12 13 14 15 11 O 0.000000 12 O 5.342342 0.000000 13 C 4.247034 5.537113 0.000000 14 C 4.860974 5.610244 1.350477 0.000000 15 C 5.610167 4.861156 2.300622 1.468354 0.000000 16 C 5.537042 4.247112 2.362559 2.300622 1.350477 17 H 3.940416 6.259867 1.083845 2.181418 3.355767 18 H 5.142600 6.391327 2.175881 1.085315 2.266287 19 H 6.391249 5.142839 3.332125 2.266287 1.085314 20 H 6.259815 3.940479 3.411345 3.355767 2.181418 21 C 4.706948 4.706979 1.506481 2.327964 2.327964 22 H 4.087724 4.087704 2.179353 3.108796 3.108809 23 H 5.504858 5.504866 2.168314 3.078401 3.078386 16 17 18 19 20 16 C 0.000000 17 H 3.411345 0.000000 18 H 3.332125 2.643682 0.000000 19 H 2.175881 4.350475 2.695635 0.000000 20 H 1.083844 4.428486 4.350475 2.643682 0.000000 21 C 1.506480 2.295869 3.384283 3.384282 2.295868 22 H 2.179342 2.702039 4.116291 4.116306 2.702024 23 H 2.168321 2.698134 4.080006 4.079987 2.698143 21 22 23 21 C 0.000000 22 H 1.100369 0.000000 23 H 1.101455 1.754081 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.292237 -0.671638 -0.868730 2 1 0 -2.809580 -1.260311 -1.621467 3 6 0 -2.292188 0.671741 -0.868727 4 1 0 -2.809490 1.260456 -1.621460 5 6 0 -1.573963 1.445787 0.179273 6 6 0 -0.851134 0.672006 1.219849 7 1 0 -0.324974 1.258412 1.966658 8 6 0 -0.851178 -0.672020 1.219842 9 1 0 -0.325059 -1.258470 1.966646 10 6 0 -1.574053 -1.445742 0.179254 11 8 0 -1.583017 2.671194 0.179520 12 8 0 -1.583201 -2.671148 0.179497 13 6 0 2.330034 1.181238 -0.531372 14 6 0 2.852432 0.734168 0.630961 15 6 0 2.852469 -0.734187 0.630984 16 6 0 2.330002 -1.181321 -0.531293 17 1 0 2.197890 2.214193 -0.831805 18 1 0 3.222257 1.347831 1.446163 19 1 0 3.222315 -1.347805 1.446211 20 1 0 2.197833 -2.214293 -0.831658 21 6 0 1.960435 -0.000066 -1.390094 22 1 0 0.896593 -0.000070 -1.671256 23 1 0 2.518253 -0.000099 -2.339853 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0344509 0.6084475 0.4701399 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 711.9270212413 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= 215 RedAO= T EigKep= 5.82D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Trans_states_complab\exo_reactants_B3LYP_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000471 0.000056 Ang= -0.05 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. 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) = -575.554394449 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0094 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 0.000071484 -0.000060453 0.000184365 2 1 -0.000091295 -0.000036099 -0.000081265 3 6 0.000069880 0.000060394 0.000182719 4 1 -0.000091246 0.000036100 -0.000081540 5 6 0.000012150 -0.000066633 0.000032324 6 6 0.000027662 -0.000042516 -0.000042695 7 1 -0.000003962 0.000009613 -0.000001157 8 6 0.000028955 0.000042307 -0.000041980 9 1 -0.000003732 -0.000009610 -0.000000953 10 6 0.000008605 0.000066071 0.000029155 11 8 -0.000024300 0.000054101 -0.000046378 12 8 -0.000023169 -0.000053357 -0.000045404 13 6 -0.000010106 0.000084248 -0.000088396 14 6 -0.000044815 -0.000011891 0.000074748 15 6 -0.000057318 0.000011978 0.000066662 16 6 -0.000001826 -0.000084227 -0.000083662 17 1 0.000001103 -0.000027769 0.000026524 18 1 0.000035848 -0.000003885 -0.000045968 19 1 0.000035409 0.000003962 -0.000046480 20 1 0.000002170 0.000027908 0.000027360 21 6 0.000186061 0.000000092 0.000227860 22 1 -0.000050636 -0.000001467 -0.000233873 23 1 -0.000076922 0.000001133 -0.000011965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233873 RMS 0.000071492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094661 RMS 0.000027012 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 DE= -7.98D-06 DEPred=-5.41D-07 R= 1.48D+01 TightC=F SS= 1.41D+00 RLast= 7.35D-02 DXNew= 1.3224D+00 2.2035D-01 Trust test= 1.48D+01 RLast= 7.35D-02 DXMaxT set to 7.86D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00029 0.00230 0.00442 0.00647 0.01162 Eigenvalues --- 0.01228 0.01243 0.01483 0.01529 0.01693 Eigenvalues --- 0.01839 0.01895 0.01990 0.02038 0.02135 Eigenvalues --- 0.02261 0.02340 0.03331 0.03399 0.03896 Eigenvalues --- 0.04980 0.05065 0.06136 0.07034 0.07635 Eigenvalues --- 0.07736 0.09549 0.09671 0.10304 0.14948 Eigenvalues --- 0.15954 0.15998 0.15999 0.16000 0.16025 Eigenvalues --- 0.16514 0.17299 0.18351 0.20065 0.21999 Eigenvalues --- 0.28141 0.28471 0.28887 0.29995 0.30110 Eigenvalues --- 0.30533 0.33076 0.33617 0.34008 0.34436 Eigenvalues --- 0.34459 0.34467 0.34755 0.36658 0.36767 Eigenvalues --- 0.36785 0.39219 0.48787 0.49614 0.53115 Eigenvalues --- 0.55819 0.96030 1.00294 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-4.41675235D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37707 -0.20205 -0.18189 -0.20657 0.21345 Iteration 1 RMS(Cart)= 0.00598265 RMS(Int)= 0.00001986 Iteration 2 RMS(Cart)= 0.00001649 RMS(Int)= 0.00001744 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05346 -0.00001 -0.00002 -0.00002 -0.00004 2.05341 R2 2.53862 -0.00009 0.00032 -0.00039 -0.00006 2.53856 R3 2.81137 0.00006 -0.00001 0.00015 0.00012 2.81149 R4 6.34219 0.00000 0.02074 0.00806 0.02879 6.37098 R5 2.05346 -0.00001 -0.00002 -0.00002 -0.00004 2.05341 R6 2.81137 0.00006 -0.00001 0.00015 0.00012 2.81149 R7 6.34220 0.00000 0.02074 0.00807 0.02880 6.37099 R8 2.80548 0.00003 0.00004 0.00013 0.00017 2.80565 R9 2.31575 -0.00005 -0.00014 0.00004 -0.00010 2.31565 R10 6.44134 -0.00001 0.00765 0.00457 0.01223 6.45357 R11 2.05141 -0.00001 -0.00007 0.00002 -0.00004 2.05137 R12 2.53984 0.00002 -0.00007 0.00010 0.00003 2.53988 R13 2.05141 -0.00001 -0.00007 0.00002 -0.00004 2.05137 R14 2.80547 0.00003 0.00004 0.00013 0.00017 2.80565 R15 2.31575 -0.00005 -0.00014 0.00004 -0.00010 2.31565 R16 6.44129 -0.00001 0.00764 0.00463 0.01228 6.45357 R17 2.55203 -0.00004 -0.00011 0.00000 -0.00011 2.55192 R18 2.04817 0.00003 0.00009 0.00001 0.00010 2.04827 R19 2.84684 -0.00001 -0.00011 0.00001 -0.00010 2.84674 R20 2.77479 -0.00001 0.00028 -0.00019 0.00010 2.77488 R21 2.05095 0.00005 0.00010 0.00006 0.00015 2.05110 R22 2.55203 -0.00004 -0.00011 0.00000 -0.00011 2.55192 R23 2.05095 0.00005 0.00010 0.00006 0.00015 2.05110 R24 2.04817 0.00003 0.00009 0.00001 0.00010 2.04827 R25 2.84684 -0.00001 -0.00011 0.00002 -0.00010 2.84674 R26 2.07940 0.00006 0.00022 0.00007 0.00029 2.07969 R27 2.08145 -0.00004 -0.00008 -0.00007 -0.00014 2.08130 A1 2.14332 -0.00003 -0.00038 -0.00007 -0.00047 2.14285 A2 2.02185 0.00003 0.00023 0.00019 0.00042 2.02227 A3 1.97699 0.00006 0.00641 0.00126 0.00768 1.98467 A4 2.11801 0.00000 0.00015 -0.00013 0.00004 2.11805 A5 2.14332 -0.00003 -0.00038 -0.00007 -0.00047 2.14285 A6 2.11801 0.00000 0.00015 -0.00013 0.00004 2.11805 A7 2.02185 0.00003 0.00023 0.00019 0.00042 2.02227 A8 1.97700 0.00006 0.00641 0.00126 0.00768 1.98467 A9 2.04612 0.00002 -0.00038 0.00035 -0.00006 2.04606 A10 2.11397 0.00000 0.00033 -0.00019 0.00011 2.11407 A11 2.12310 -0.00002 0.00005 -0.00016 -0.00005 2.12305 A12 1.37612 0.00000 -0.00533 -0.00126 -0.00655 1.36956 A13 2.01488 0.00003 0.00118 0.00014 0.00132 2.01620 A14 2.02265 0.00002 0.00000 0.00014 0.00013 2.02278 A15 2.11904 -0.00002 0.00022 -0.00022 0.00001 2.11905 A16 2.14148 0.00000 -0.00021 0.00008 -0.00014 2.14134 A17 2.14148 0.00000 -0.00021 0.00008 -0.00014 2.14134 A18 2.11904 -0.00002 0.00022 -0.00023 0.00001 2.11905 A19 2.02265 0.00002 -0.00001 0.00014 0.00013 2.02278 A20 2.04612 0.00002 -0.00038 0.00035 -0.00006 2.04606 A21 2.11397 0.00000 0.00033 -0.00019 0.00011 2.11407 A22 2.12310 -0.00002 0.00005 -0.00016 -0.00005 2.12305 A23 1.37612 0.00000 -0.00533 -0.00128 -0.00657 1.36956 A24 2.01488 0.00003 0.00119 0.00012 0.00131 2.01619 A25 2.21585 0.00001 0.00029 -0.00013 0.00016 2.21601 A26 1.90278 0.00001 -0.00011 0.00016 0.00005 1.90283 A27 2.16447 -0.00002 -0.00019 -0.00003 -0.00022 2.16426 A28 1.90823 0.00000 0.00000 -0.00004 -0.00004 1.90819 A29 2.20323 0.00003 0.00056 -0.00007 0.00049 2.20372 A30 2.17172 -0.00003 -0.00056 0.00011 -0.00045 2.17127 A31 1.90823 0.00000 0.00000 -0.00004 -0.00004 1.90819 A32 2.17172 -0.00003 -0.00056 0.00011 -0.00045 2.17127 A33 2.20323 0.00003 0.00056 -0.00007 0.00049 2.20372 A34 2.21585 0.00001 0.00029 -0.00013 0.00016 2.21601 A35 1.90278 0.00001 -0.00011 0.00016 0.00005 1.90283 A36 2.16447 -0.00002 -0.00019 -0.00003 -0.00022 2.16426 A37 1.80259 -0.00002 0.00021 -0.00023 -0.00002 1.80258 A38 1.96367 0.00000 -0.00011 -0.00016 -0.00027 1.96340 A39 1.94689 0.00003 0.00042 0.00025 0.00067 1.94756 A40 1.96366 0.00000 -0.00012 -0.00013 -0.00025 1.96341 A41 1.94690 0.00002 0.00042 0.00023 0.00065 1.94755 A42 1.84346 -0.00003 -0.00077 0.00005 -0.00073 1.84273 A43 0.74718 0.00000 -0.00163 -0.00083 -0.00244 0.74474 A44 2.60120 0.00005 -0.00075 0.00072 0.00001 2.60121 A45 0.74719 0.00000 -0.00163 -0.00083 -0.00245 0.74474 A46 2.60117 0.00005 -0.00075 0.00073 0.00001 2.60118 A47 0.87605 0.00000 -0.00093 -0.00081 -0.00173 0.87432 A48 2.16762 0.00004 0.00046 0.00112 0.00157 2.16919 A49 2.16766 0.00004 0.00046 0.00112 0.00157 2.16923 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14027 -0.00007 -0.00332 -0.00067 -0.00398 3.13628 D3 -3.14028 0.00007 0.00331 0.00070 0.00401 -3.13627 D4 -0.00002 0.00000 -0.00001 0.00003 0.00003 0.00001 D5 3.13675 0.00006 0.00232 0.00013 0.00245 3.13921 D6 -0.00607 0.00003 0.00120 0.00005 0.00124 -0.00482 D7 -0.00607 -0.00001 -0.00077 -0.00053 -0.00130 -0.00736 D8 3.13430 -0.00004 -0.00189 -0.00062 -0.00251 3.13180 D9 2.65103 -0.00001 -0.00086 0.00003 -0.00080 2.65023 D10 -2.25435 0.00000 -0.00179 0.00013 -0.00168 -2.25603 D11 0.00609 0.00001 0.00078 0.00047 0.00125 0.00734 D12 -3.13431 0.00004 0.00189 0.00063 0.00251 -3.13179 D13 -3.13674 -0.00006 -0.00232 -0.00015 -0.00247 -3.13922 D14 0.00604 -0.00003 -0.00121 0.00000 -0.00121 0.00484 D15 -2.65103 0.00001 0.00086 -0.00003 0.00080 -2.65023 D16 2.25420 0.00000 0.00179 -0.00011 0.00169 2.25589 D17 3.12931 0.00001 -0.00030 -0.00032 -0.00061 3.12870 D18 -0.00609 -0.00001 -0.00078 -0.00048 -0.00126 -0.00734 D19 -0.01348 -0.00003 -0.00142 -0.00047 -0.00189 -0.01537 D20 3.13430 -0.00004 -0.00189 -0.00064 -0.00253 3.13177 D21 1.96106 0.00001 -0.00309 -0.00106 -0.00416 1.95690 D22 -1.17434 0.00000 -0.00357 -0.00122 -0.00480 -1.17915 D23 1.64405 0.00003 0.00099 0.00068 0.00174 1.64579 D24 1.05382 0.00002 0.00198 0.00080 0.00280 1.05662 D25 -0.84091 -0.00001 0.00205 0.00035 0.00242 -0.83849 D26 -2.54661 0.00002 -0.00107 -0.00004 -0.00110 -2.54772 D27 -3.13684 0.00000 -0.00008 0.00009 -0.00005 -3.13689 D28 1.25161 -0.00003 -0.00001 -0.00037 -0.00042 1.25119 D29 3.13498 0.00001 0.00051 0.00017 0.00068 3.13566 D30 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 -3.13497 -0.00001 -0.00051 -0.00019 -0.00070 -3.13567 D33 0.00607 0.00001 0.00077 0.00052 0.00129 0.00736 D34 -3.13429 0.00004 0.00190 0.00061 0.00251 -3.13178 D35 1.17435 0.00000 0.00357 0.00123 0.00481 1.17916 D36 -3.12933 0.00000 0.00030 0.00034 0.00064 -3.12869 D37 0.01350 0.00002 0.00143 0.00043 0.00185 0.01535 D38 -1.96105 -0.00001 0.00309 0.00105 0.00416 -1.95690 D39 -1.64404 -0.00003 -0.00099 -0.00069 -0.00175 -1.64579 D40 -1.05382 -0.00002 -0.00198 -0.00081 -0.00280 -1.05662 D41 0.84083 0.00001 -0.00205 -0.00035 -0.00242 0.83841 D42 2.54661 -0.00002 0.00107 0.00004 0.00110 2.54772 D43 3.13684 0.00000 0.00008 -0.00008 0.00005 3.13689 D44 -1.25169 0.00003 0.00001 0.00037 0.00043 -1.25127 D45 -3.13854 0.00000 0.00028 0.00025 0.00054 -3.13800 D46 -0.00055 0.00000 0.00055 -0.00004 0.00051 -0.00004 D47 -0.01045 -0.00001 -0.00012 -0.00005 -0.00018 -0.01063 D48 3.12754 -0.00001 0.00014 -0.00035 -0.00021 3.12733 D49 0.01596 0.00001 0.00027 -0.00019 0.00007 0.01603 D50 2.13784 0.00001 0.00021 -0.00058 -0.00038 2.13746 D51 -2.07723 -0.00002 -0.00057 -0.00046 -0.00103 -2.07826 D52 -3.13865 0.00000 -0.00012 -0.00049 -0.00061 -3.13926 D53 -1.01677 0.00000 -0.00018 -0.00088 -0.00107 -1.01783 D54 1.05134 -0.00003 -0.00096 -0.00075 -0.00172 1.04963 D55 -0.00008 0.00000 -0.00009 0.00031 0.00023 0.00015 D56 3.13808 0.00000 0.00028 -0.00034 -0.00006 3.13802 D57 -3.13815 0.00000 -0.00035 0.00060 0.00025 -3.13789 D58 0.00001 0.00000 0.00001 -0.00005 -0.00004 -0.00002 D59 3.13861 0.00000 -0.00021 -0.00051 -0.00073 3.13788 D60 0.01057 0.00001 0.00026 -0.00043 -0.00017 0.01040 D61 0.00052 0.00000 -0.00058 0.00016 -0.00043 0.00009 D62 -3.12751 0.00001 -0.00011 0.00023 0.00013 -3.12739 D63 -0.01601 -0.00001 -0.00032 0.00039 0.00007 -0.01594 D64 -2.13790 0.00000 -0.00027 0.00080 0.00053 -2.13737 D65 2.07718 0.00002 0.00051 0.00067 0.00118 2.07836 D66 3.13866 0.00000 0.00013 0.00046 0.00060 3.13925 D67 1.01676 0.00000 0.00019 0.00088 0.00106 1.01783 D68 -1.05134 0.00003 0.00097 0.00075 0.00171 -1.04963 D69 -1.41322 -0.00001 0.00173 0.00035 0.00209 -1.41113 D70 -0.61412 0.00003 -0.00188 0.00016 -0.00173 -0.61585 D71 -0.47526 0.00002 -0.00048 0.00020 -0.00028 -0.47553 D72 -1.55217 0.00000 0.00033 0.00033 0.00066 -1.55151 D73 0.61419 -0.00003 0.00186 -0.00014 0.00173 0.61592 D74 1.41330 0.00001 -0.00176 -0.00032 -0.00209 1.41120 D75 1.55216 0.00000 -0.00036 -0.00029 -0.00064 1.55152 D76 0.47525 -0.00002 0.00046 -0.00016 0.00029 0.47554 D77 2.74208 -0.00002 0.00180 0.00010 0.00191 2.74399 D78 -2.74200 0.00002 -0.00182 -0.00009 -0.00192 -2.74392 D79 -2.60314 0.00001 -0.00042 -0.00005 -0.00047 -2.60360 D80 2.60314 -0.00001 0.00039 0.00008 0.00047 2.60360 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.027511 0.001800 NO RMS Displacement 0.005989 0.001200 NO Predicted change in Energy=-1.446487D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.454361 0.670838 0.412858 2 1 0 -3.107831 1.258847 1.051580 3 6 0 -2.453891 -0.672512 0.412828 4 1 0 -3.106950 -1.261004 1.051526 5 6 0 -1.549911 -1.446337 -0.480199 6 6 0 -0.642115 -0.672186 -1.363878 7 1 0 0.016592 -1.258231 -1.997160 8 6 0 -0.642586 0.671858 -1.363850 9 1 0 0.015711 1.258391 -1.997106 10 6 0 -1.550932 1.445334 -0.480147 11 8 0 -1.560160 -2.671676 -0.484127 12 8 0 -1.562034 2.670666 -0.484018 13 6 0 2.165338 -1.180531 0.936479 14 6 0 2.891524 -0.733278 -0.110540 15 6 0 2.890972 0.735127 -0.110610 16 6 0 2.164601 1.181933 0.936472 17 1 0 1.981091 -2.213536 1.208126 18 1 0 3.404824 -1.346405 -0.844489 19 1 0 3.403827 1.348569 -0.844607 20 1 0 1.979702 2.214824 1.208107 21 6 0 1.644499 0.000541 1.713091 22 1 0 0.546978 0.000194 1.794306 23 1 0 2.017812 0.000666 2.749273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086620 0.000000 3 C 1.343350 2.136770 0.000000 4 H 2.136770 2.519851 1.086620 0.000000 5 C 2.469415 3.477280 1.487778 2.192008 0.000000 6 C 2.871365 3.955134 2.537562 3.500899 1.484685 7 H 3.954124 5.039098 3.500628 4.364745 2.188717 8 C 2.537562 3.500899 2.871366 3.955134 2.467960 9 H 3.500628 4.364746 3.954125 5.039099 3.473864 10 C 1.487778 2.192008 2.469415 3.477281 2.891671 11 O 3.574434 4.494741 2.366420 2.596302 1.225389 12 O 2.366420 2.596302 3.574435 4.494741 4.117022 13 C 5.004334 5.811206 4.676491 5.274156 3.985060 14 C 5.551934 6.427390 5.371319 6.132746 4.513474 15 C 5.371287 6.132749 5.551846 6.427298 4.961534 16 C 4.676558 5.274250 5.004362 5.811233 4.765749 17 H 5.350262 6.162717 4.761966 5.178803 3.988360 18 H 6.322993 7.266161 6.029886 6.782725 4.969114 19 H 6.029834 6.782718 6.322877 7.266045 5.699457 20 H 4.762061 5.178937 5.350320 6.162786 5.358418 21 C 4.352075 4.960401 4.352067 4.960386 4.136210 22 H 3.371379 3.936175 3.371384 3.936182 3.415080 23 H 5.090019 5.544132 5.090017 5.544127 5.025132 6 7 8 9 10 6 C 0.000000 7 H 1.085536 0.000000 8 C 1.344044 2.135612 0.000000 9 H 2.135612 2.516622 1.085536 0.000000 10 C 2.467959 3.473863 1.484685 2.188718 0.000000 11 O 2.369541 2.602544 3.577020 4.496432 4.117022 12 O 3.577019 4.496431 2.369541 2.602544 1.225388 13 C 3.664949 3.637222 4.075205 4.378944 4.765780 14 C 3.749826 3.478526 4.004388 3.974440 4.961691 15 C 4.004237 3.974243 3.749753 3.478476 4.513476 16 C 4.075172 4.378874 3.664964 3.637232 3.985145 17 H 3.983990 3.878882 4.671642 5.117666 5.358431 18 H 4.135463 3.580020 4.552433 4.427141 5.699656 19 H 4.552224 4.426866 4.135337 3.579904 4.969088 20 H 4.671602 5.117583 3.983981 3.878842 3.988445 21 C 3.892160 4.242706 3.892171 4.242723 4.136243 22 H 3.440954 4.029908 3.440951 4.029902 3.415083 23 H 4.944285 5.302672 4.944290 5.302678 5.025153 11 12 13 14 15 11 O 0.000000 12 O 5.342343 0.000000 13 C 4.256873 5.544621 0.000000 14 C 4.869747 5.617873 1.350418 0.000000 15 C 5.617685 4.869805 2.300583 1.468405 0.000000 16 C 5.544569 4.256986 2.362463 2.300583 1.350418 17 H 3.951464 6.266779 1.083900 2.181497 3.355824 18 H 5.151433 6.398162 2.176164 1.085396 2.266142 19 H 6.397927 5.151479 3.332037 2.266141 1.085396 20 H 6.266750 3.951578 3.411257 3.355824 2.181497 21 C 4.715755 4.715794 1.506429 2.327915 2.327916 22 H 4.095141 4.095133 2.179236 3.108587 3.108559 23 H 5.513453 5.513472 2.168688 3.079054 3.079086 16 17 18 19 20 16 C 0.000000 17 H 3.411257 0.000000 18 H 3.332036 2.644269 0.000000 19 H 2.176164 4.350457 2.694974 0.000000 20 H 1.083900 4.428360 4.350457 2.644270 0.000000 21 C 1.506430 2.295739 3.384409 3.384410 2.295740 22 H 2.179241 2.702016 4.116292 4.116256 2.702020 23 H 2.168683 2.697993 4.080873 4.080913 2.697989 21 22 23 21 C 0.000000 22 H 1.100522 0.000000 23 H 1.101379 1.753658 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.301489 -0.671609 -0.864481 2 1 0 -2.826495 -1.259833 -1.612215 3 6 0 -2.301438 0.671741 -0.864469 4 1 0 -2.826397 1.260019 -1.612193 5 6 0 -1.576891 1.445864 0.179202 6 6 0 -0.846412 0.672013 1.214502 7 1 0 -0.315260 1.258275 1.957848 8 6 0 -0.846465 -0.672031 1.214491 9 1 0 -0.315358 -1.258347 1.957826 10 6 0 -1.577015 -1.445807 0.179185 11 8 0 -1.588055 2.671200 0.181089 12 8 0 -1.588269 -2.671142 0.181047 13 6 0 2.335298 1.181182 -0.531726 14 6 0 2.857182 0.734175 0.630793 15 6 0 2.857069 -0.734229 0.630874 16 6 0 2.335285 -1.181281 -0.531673 17 1 0 2.203711 2.214124 -0.832646 18 1 0 3.226918 1.347477 1.446417 19 1 0 3.226727 -1.347498 1.446556 20 1 0 2.203676 -2.214235 -0.832543 21 6 0 1.966152 -0.000066 -1.390627 22 1 0 0.902164 -0.000062 -1.671839 23 1 0 2.523247 -0.000096 -2.340722 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0356612 0.6063892 0.4686639 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 711.6195640799 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= 215 RedAO= T EigKep= 5.82D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Trans_states_complab\exo_reactants_B3LYP_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000380 0.000003 Ang= -0.04 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. 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) = -575.554396005 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0094 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 -0.000011538 -0.000053807 0.000054507 2 1 -0.000006143 0.000012574 -0.000017285 3 6 -0.000010249 0.000053858 0.000055940 4 1 -0.000006004 -0.000012531 -0.000017185 5 6 0.000001016 0.000024299 0.000014684 6 6 0.000010173 -0.000030036 -0.000001171 7 1 -0.000002128 -0.000005903 0.000003131 8 6 0.000009269 0.000029689 -0.000002132 9 1 -0.000002416 0.000005903 0.000002871 10 6 0.000003941 -0.000024592 0.000017826 11 8 0.000000048 -0.000009091 -0.000010789 12 8 -0.000000846 0.000009462 -0.000011608 13 6 0.000010537 -0.000021106 0.000013515 14 6 -0.000002540 0.000025953 -0.000020106 15 6 0.000019428 -0.000026022 -0.000004530 16 6 -0.000002325 0.000020957 0.000004774 17 1 0.000001417 0.000000543 -0.000006610 18 1 -0.000010317 -0.000010499 0.000009812 19 1 -0.000009327 0.000010588 0.000010491 20 1 -0.000000548 -0.000000529 -0.000007954 21 6 -0.000009429 0.000000269 0.000198947 22 1 0.000007551 0.000001590 -0.000281335 23 1 0.000010432 -0.000001569 -0.000005795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281335 RMS 0.000045122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058884 RMS 0.000013300 Search for a local minimum. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 DE= -1.56D-06 DEPred=-1.45D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.94D-02 DXNew= 1.3224D+00 1.4813D-01 Trust test= 1.08D+00 RLast= 4.94D-02 DXMaxT set to 7.86D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00023 0.00230 0.00376 0.00631 0.01160 Eigenvalues --- 0.01232 0.01245 0.01482 0.01525 0.01690 Eigenvalues --- 0.01840 0.01867 0.01896 0.02043 0.02136 Eigenvalues --- 0.02287 0.02395 0.03332 0.03350 0.03900 Eigenvalues --- 0.04986 0.05032 0.06086 0.07074 0.07568 Eigenvalues --- 0.07712 0.09528 0.09670 0.10245 0.15149 Eigenvalues --- 0.15939 0.15997 0.16000 0.16000 0.16122 Eigenvalues --- 0.16324 0.17270 0.18400 0.20060 0.21999 Eigenvalues --- 0.28148 0.28470 0.28921 0.29979 0.30110 Eigenvalues --- 0.30532 0.33076 0.33639 0.34028 0.34436 Eigenvalues --- 0.34459 0.34468 0.34753 0.36658 0.36773 Eigenvalues --- 0.36785 0.39287 0.48736 0.49614 0.53115 Eigenvalues --- 0.55913 0.96160 1.00294 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-7.63883180D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09131 -0.08565 0.01198 -0.05387 0.03623 Iteration 1 RMS(Cart)= 0.00080251 RMS(Int)= 0.00000670 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05341 0.00000 -0.00001 0.00000 -0.00001 2.05341 R2 2.53856 -0.00006 0.00001 -0.00004 -0.00001 2.53855 R3 2.81149 0.00001 0.00001 0.00003 0.00003 2.81152 R4 6.37098 0.00001 0.00142 0.00223 0.00365 6.37463 R5 2.05341 0.00000 -0.00001 0.00000 -0.00001 2.05341 R6 2.81149 0.00001 0.00001 0.00003 0.00003 2.81152 R7 6.37099 0.00001 0.00142 0.00223 0.00365 6.37464 R8 2.80565 0.00000 0.00002 -0.00003 -0.00002 2.80563 R9 2.31565 0.00001 -0.00001 0.00001 0.00000 2.31565 R10 6.45357 -0.00002 0.00110 0.00054 0.00165 6.45521 R11 2.05137 0.00000 0.00000 -0.00001 -0.00001 2.05136 R12 2.53988 0.00002 0.00000 0.00003 0.00002 2.53990 R13 2.05137 0.00000 0.00000 -0.00001 -0.00001 2.05136 R14 2.80565 0.00000 0.00002 -0.00003 -0.00002 2.80563 R15 2.31565 0.00001 -0.00001 0.00001 0.00000 2.31565 R16 6.45357 -0.00002 0.00111 0.00050 0.00161 6.45518 R17 2.55192 0.00000 -0.00001 0.00000 -0.00001 2.55191 R18 2.04827 0.00000 0.00001 0.00000 0.00001 2.04829 R19 2.84674 0.00001 -0.00001 0.00003 0.00002 2.84676 R20 2.77488 0.00000 0.00002 0.00000 0.00002 2.77490 R21 2.05110 -0.00001 0.00002 -0.00001 0.00001 2.05111 R22 2.55192 0.00000 -0.00001 0.00000 -0.00001 2.55191 R23 2.05110 -0.00001 0.00002 -0.00001 0.00001 2.05111 R24 2.04827 0.00000 0.00001 0.00000 0.00001 2.04829 R25 2.84674 0.00001 -0.00001 0.00003 0.00002 2.84676 R26 2.07969 -0.00001 0.00004 -0.00003 0.00001 2.07970 R27 2.08130 0.00000 -0.00002 -0.00001 -0.00004 2.08127 A1 2.14285 0.00000 -0.00005 0.00011 0.00007 2.14292 A2 2.02227 0.00000 0.00005 -0.00007 -0.00004 2.02224 A3 1.98467 0.00001 0.00043 0.00056 0.00099 1.98566 A4 2.11805 0.00000 0.00000 -0.00004 -0.00003 2.11802 A5 2.14285 0.00000 -0.00005 0.00011 0.00007 2.14292 A6 2.11805 0.00000 0.00000 -0.00004 -0.00003 2.11802 A7 2.02227 0.00000 0.00005 -0.00007 -0.00004 2.02223 A8 1.98467 0.00001 0.00043 0.00056 0.00099 1.98566 A9 2.04606 0.00001 -0.00001 0.00008 0.00006 2.04612 A10 2.11407 0.00000 0.00001 0.00001 0.00003 2.11410 A11 2.12305 -0.00001 -0.00001 -0.00009 -0.00009 2.12296 A12 1.36956 -0.00001 -0.00020 -0.00067 -0.00085 1.36872 A13 2.01620 0.00000 0.00016 0.00012 0.00029 2.01649 A14 2.02278 0.00000 0.00001 -0.00002 -0.00001 2.02277 A15 2.11905 -0.00001 0.00000 -0.00004 -0.00003 2.11902 A16 2.14134 0.00001 -0.00001 0.00006 0.00005 2.14139 A17 2.14134 0.00001 -0.00001 0.00006 0.00004 2.14139 A18 2.11905 -0.00001 0.00000 -0.00004 -0.00003 2.11902 A19 2.02278 0.00000 0.00001 -0.00002 -0.00002 2.02277 A20 2.04606 0.00001 -0.00001 0.00008 0.00006 2.04612 A21 2.11407 0.00000 0.00001 0.00001 0.00003 2.11410 A22 2.12305 -0.00001 -0.00001 -0.00009 -0.00009 2.12296 A23 1.36956 0.00000 -0.00020 -0.00066 -0.00084 1.36872 A24 2.01619 0.00000 0.00016 0.00014 0.00030 2.01649 A25 2.21601 0.00000 0.00002 -0.00003 -0.00001 2.21600 A26 1.90283 -0.00001 0.00001 -0.00003 -0.00002 1.90281 A27 2.16426 0.00001 -0.00002 0.00006 0.00003 2.16429 A28 1.90819 0.00000 -0.00001 0.00002 0.00001 1.90820 A29 2.20372 -0.00002 0.00006 -0.00012 -0.00006 2.20366 A30 2.17127 0.00002 -0.00005 0.00010 0.00004 2.17131 A31 1.90819 0.00000 -0.00001 0.00002 0.00001 1.90820 A32 2.17127 0.00002 -0.00005 0.00010 0.00004 2.17131 A33 2.20372 -0.00002 0.00006 -0.00012 -0.00006 2.20366 A34 2.21601 0.00000 0.00002 -0.00003 -0.00001 2.21600 A35 1.90283 -0.00001 0.00001 -0.00003 -0.00002 1.90281 A36 2.16426 0.00001 -0.00002 0.00006 0.00003 2.16429 A37 1.80258 0.00000 0.00000 0.00003 0.00002 1.80260 A38 1.96340 0.00000 -0.00009 -0.00007 -0.00016 1.96324 A39 1.94756 0.00000 0.00013 0.00000 0.00013 1.94769 A40 1.96341 0.00000 -0.00010 -0.00007 -0.00017 1.96324 A41 1.94755 0.00000 0.00014 0.00001 0.00014 1.94769 A42 1.84273 0.00001 -0.00007 0.00010 0.00004 1.84277 A43 0.74474 -0.00001 -0.00015 -0.00017 -0.00032 0.74442 A44 2.60121 0.00005 0.00008 0.00052 0.00061 2.60182 A45 0.74474 -0.00001 -0.00015 -0.00017 -0.00032 0.74442 A46 2.60118 0.00005 0.00008 0.00052 0.00061 2.60179 A47 0.87432 0.00000 -0.00015 -0.00011 -0.00026 0.87406 A48 2.16919 0.00004 0.00018 0.00058 0.00076 2.16996 A49 2.16923 0.00004 0.00018 0.00058 0.00076 2.16999 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13628 -0.00001 -0.00048 -0.00011 -0.00059 3.13569 D3 -3.13627 0.00001 0.00049 0.00009 0.00057 -3.13570 D4 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D5 3.13921 0.00001 0.00034 -0.00005 0.00029 3.13950 D6 -0.00482 0.00000 0.00018 -0.00014 0.00004 -0.00478 D7 -0.00736 0.00000 -0.00012 -0.00013 -0.00024 -0.00760 D8 3.13180 -0.00001 -0.00028 -0.00021 -0.00049 3.13131 D9 2.65023 0.00000 -0.00004 0.00012 0.00007 2.65030 D10 -2.25603 0.00003 0.00000 0.00045 0.00043 -2.25560 D11 0.00734 0.00000 0.00011 0.00017 0.00028 0.00762 D12 -3.13179 0.00001 0.00028 0.00021 0.00048 -3.13131 D13 -3.13922 -0.00001 -0.00034 0.00006 -0.00028 -3.13949 D14 0.00484 0.00000 -0.00018 0.00011 -0.00007 0.00477 D15 -2.65023 0.00000 0.00004 -0.00011 -0.00007 -2.65030 D16 2.25589 -0.00003 0.00001 -0.00045 -0.00043 2.25547 D17 3.12870 0.00000 -0.00004 -0.00013 -0.00017 3.12853 D18 -0.00734 0.00000 -0.00011 -0.00016 -0.00027 -0.00762 D19 -0.01537 0.00000 -0.00020 -0.00017 -0.00037 -0.01574 D20 3.13177 -0.00001 -0.00028 -0.00020 -0.00048 3.13129 D21 1.95690 0.00000 -0.00011 -0.00042 -0.00053 1.95636 D22 -1.17915 -0.00001 -0.00018 -0.00045 -0.00064 -1.17979 D23 1.64579 0.00002 -0.00001 0.00026 0.00029 1.64607 D24 1.05662 0.00001 0.00005 0.00033 0.00039 1.05701 D25 -0.83849 -0.00001 -0.00001 -0.00004 -0.00004 -0.83853 D26 -2.54772 0.00001 -0.00007 -0.00012 -0.00017 -2.54789 D27 -3.13689 0.00000 0.00000 -0.00005 -0.00006 -3.13695 D28 1.25119 -0.00003 -0.00007 -0.00042 -0.00050 1.25069 D29 3.13566 0.00000 0.00008 0.00003 0.00012 3.13578 D30 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 -3.13567 0.00000 -0.00008 -0.00002 -0.00010 -3.13577 D33 0.00736 0.00000 0.00012 0.00013 0.00025 0.00761 D34 -3.13178 0.00001 0.00028 0.00022 0.00050 -3.13128 D35 1.17916 0.00001 0.00019 0.00045 0.00064 1.17979 D36 -3.12869 0.00000 0.00004 0.00011 0.00015 -3.12854 D37 0.01535 0.00000 0.00020 0.00020 0.00040 0.01575 D38 -1.95690 0.00000 0.00011 0.00043 0.00054 -1.95636 D39 -1.64579 -0.00002 0.00001 -0.00026 -0.00028 -1.64607 D40 -1.05662 -0.00001 -0.00005 -0.00033 -0.00039 -1.05701 D41 0.83841 0.00002 0.00001 0.00005 0.00005 0.83846 D42 2.54772 -0.00001 0.00007 0.00012 0.00017 2.54789 D43 3.13689 0.00000 0.00000 0.00005 0.00006 3.13695 D44 -1.25127 0.00003 0.00007 0.00042 0.00050 -1.25076 D45 -3.13800 0.00000 0.00011 -0.00013 -0.00002 -3.13802 D46 -0.00004 0.00000 0.00003 -0.00003 0.00000 -0.00004 D47 -0.01063 0.00001 0.00013 0.00007 0.00020 -0.01043 D48 3.12733 0.00000 0.00005 0.00017 0.00022 3.12755 D49 0.01603 0.00000 -0.00009 -0.00007 -0.00016 0.01587 D50 2.13746 -0.00001 -0.00026 -0.00018 -0.00044 2.13702 D51 -2.07826 0.00000 -0.00032 -0.00010 -0.00041 -2.07868 D52 -3.13926 0.00000 -0.00007 0.00012 0.00005 -3.13921 D53 -1.01783 0.00000 -0.00024 0.00001 -0.00023 -1.01806 D54 1.04963 0.00000 -0.00030 0.00010 -0.00020 1.04943 D55 0.00015 -0.00001 -0.00012 -0.00004 -0.00016 -0.00002 D56 3.13802 0.00000 -0.00006 0.00010 0.00005 3.13806 D57 -3.13789 0.00000 -0.00004 -0.00014 -0.00018 -3.13808 D58 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 D59 3.13788 0.00000 -0.00001 0.00016 0.00015 3.13803 D60 0.01040 0.00000 0.00006 -0.00001 0.00005 0.01045 D61 0.00009 0.00000 -0.00007 0.00002 -0.00006 0.00004 D62 -3.12739 0.00000 -0.00001 -0.00016 -0.00016 -3.12755 D63 -0.01594 0.00000 0.00002 0.00005 0.00006 -0.01588 D64 -2.13737 0.00000 0.00018 0.00016 0.00034 -2.13703 D65 2.07836 0.00000 0.00024 0.00007 0.00031 2.07867 D66 3.13925 0.00000 0.00008 -0.00012 -0.00004 3.13922 D67 1.01783 0.00000 0.00025 -0.00001 0.00024 1.01806 D68 -1.04963 0.00000 0.00030 -0.00009 0.00021 -1.04942 D69 -1.41113 -0.00002 0.00010 -0.00017 -0.00007 -1.41120 D70 -0.61585 0.00002 0.00006 0.00024 0.00030 -0.61555 D71 -0.47553 0.00002 0.00005 0.00020 0.00026 -0.47528 D72 -1.55151 -0.00002 0.00010 -0.00013 -0.00003 -1.55154 D73 0.61592 -0.00002 -0.00003 -0.00023 -0.00026 0.61566 D74 1.41120 0.00002 -0.00007 0.00018 0.00011 1.41131 D75 1.55152 0.00002 -0.00007 0.00014 0.00007 1.55158 D76 0.47554 -0.00002 -0.00002 -0.00019 -0.00022 0.47532 D77 2.74399 -0.00002 0.00003 -0.00020 -0.00016 2.74382 D78 -2.74392 0.00002 -0.00001 0.00021 0.00021 -2.74371 D79 -2.60360 0.00002 -0.00001 0.00017 0.00017 -2.60344 D80 2.60360 -0.00002 0.00004 -0.00016 -0.00012 2.60348 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003355 0.001800 NO RMS Displacement 0.000803 0.001200 YES Predicted change in Energy=-1.641196D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.455556 0.670836 0.412606 2 1 0 -3.109600 1.258912 1.050669 3 6 0 -2.455089 -0.672508 0.412591 4 1 0 -3.108725 -1.261053 1.050642 5 6 0 -1.550761 -1.446311 -0.480131 6 6 0 -0.642380 -0.672216 -1.363242 7 1 0 0.016639 -1.258308 -1.996146 8 6 0 -0.642844 0.671840 -1.363224 9 1 0 0.015768 1.258403 -1.996115 10 6 0 -1.551758 1.445286 -0.480091 11 8 0 -1.561313 -2.671649 -0.484465 12 8 0 -1.563162 2.670616 -0.484401 13 6 0 2.166385 -1.180538 0.936506 14 6 0 2.892405 -0.733259 -0.110607 15 6 0 2.891956 0.735153 -0.110589 16 6 0 2.165645 1.181962 0.936523 17 1 0 1.982112 -2.213560 1.208099 18 1 0 3.405500 -1.346419 -0.844678 19 1 0 3.404672 1.348645 -0.844647 20 1 0 1.980725 2.214864 1.208131 21 6 0 1.645540 0.000543 1.713116 22 1 0 0.547986 0.000199 1.793983 23 1 0 2.018556 0.000653 2.749384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086616 0.000000 3 C 1.343344 2.136800 0.000000 4 H 2.136800 2.519965 1.086616 0.000000 5 C 2.469402 3.477293 1.487795 2.191994 0.000000 6 C 2.871416 3.955174 2.537616 3.500917 1.484677 7 H 3.954166 5.039132 3.500659 4.364725 2.188696 8 C 2.537616 3.500917 2.871415 3.955173 2.467941 9 H 3.500659 4.364725 3.954165 5.039131 3.473860 10 C 1.487795 2.191994 2.469401 3.477292 2.891598 11 O 3.574438 4.494791 2.366455 2.596309 1.225391 12 O 2.366455 2.596309 3.574438 4.494791 4.116948 13 C 5.006435 5.813775 4.678740 5.276959 3.986813 14 C 5.553911 6.429727 5.373372 6.135196 4.515166 15 C 5.373430 6.135269 5.553928 6.429733 4.963173 16 C 4.678807 5.277041 5.006470 5.813804 4.767222 17 H 5.352143 6.165093 4.764076 5.181571 3.989985 18 H 6.324718 7.268193 6.031698 6.784884 4.970654 19 H 6.031781 6.784985 6.324754 7.268218 5.700963 20 H 4.764186 5.181703 5.352219 6.165168 5.359648 21 C 4.354262 4.963233 4.354253 4.963218 4.137639 22 H 3.373310 3.938885 3.373313 3.938889 3.415952 23 H 5.091891 5.546786 5.091881 5.546768 5.026281 6 7 8 9 10 6 C 0.000000 7 H 1.085531 0.000000 8 C 1.344056 2.135645 0.000000 9 H 2.135644 2.516711 1.085531 0.000000 10 C 2.467942 3.473860 1.484677 2.188696 0.000000 11 O 2.369476 2.602431 3.576971 4.496396 4.116948 12 O 3.576972 4.496397 2.369477 2.602431 1.225391 13 C 3.665569 3.637019 4.075762 4.378796 4.767209 14 C 3.750670 3.478644 4.005165 3.974531 4.963181 15 C 4.005166 3.974501 3.750722 3.478714 4.515242 16 C 4.075769 4.378777 3.665606 3.637056 3.986880 17 H 3.984405 3.878501 4.672004 5.117423 5.359605 18 H 4.136277 3.580227 4.553169 4.427323 5.700960 19 H 4.553181 4.427294 4.136349 3.580320 4.970758 20 H 4.672030 5.117416 3.984458 3.878539 3.990085 21 C 3.892448 4.242245 3.892455 4.242258 4.137650 22 H 3.440520 4.028802 3.440513 4.028793 3.415935 23 H 4.944393 5.302142 4.944400 5.302156 5.026292 11 12 13 14 15 11 O 0.000000 12 O 5.342265 0.000000 13 C 4.258908 5.546160 0.000000 14 C 4.871625 5.619446 1.350411 0.000000 15 C 5.619402 4.871738 2.300595 1.468413 0.000000 16 C 5.546146 4.259004 2.362500 2.300594 1.350411 17 H 3.953539 6.268069 1.083906 2.181492 3.355840 18 H 5.153175 6.399529 2.176129 1.085399 2.266177 19 H 6.399493 5.153326 3.332061 2.266177 1.085399 20 H 6.268087 3.953671 3.411305 3.355840 2.181493 21 C 4.717401 4.717429 1.506438 2.327897 2.327897 22 H 4.096246 4.096231 2.179133 3.108331 3.108335 23 H 5.514928 5.514959 2.168777 3.079252 3.079248 16 17 18 19 20 16 C 0.000000 17 H 3.411305 0.000000 18 H 3.332061 2.644212 0.000000 19 H 2.176129 4.350488 2.695065 0.000000 20 H 1.083906 4.428424 4.350488 2.644213 0.000000 21 C 1.506438 2.295773 3.384387 3.384387 2.295773 22 H 2.179133 2.701981 4.115980 4.115984 2.701981 23 H 2.168777 2.698078 4.081115 4.081110 2.698077 21 22 23 21 C 0.000000 22 H 1.100528 0.000000 23 H 1.101360 1.753672 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.302608 -0.671647 -0.864271 2 1 0 -2.828340 -1.259947 -1.611427 3 6 0 -2.302581 0.671697 -0.864271 4 1 0 -2.828288 1.260018 -1.611427 5 6 0 -1.577578 1.445809 0.179116 6 6 0 -0.846334 0.672023 1.213912 7 1 0 -0.314766 1.258340 1.956909 8 6 0 -0.846359 -0.672032 1.213910 9 1 0 -0.314813 -1.258371 1.956906 10 6 0 -1.577628 -1.445789 0.179109 11 8 0 -1.589136 2.671143 0.181349 12 8 0 -1.589239 -2.671122 0.181345 13 6 0 2.336425 1.181230 -0.531694 14 6 0 2.858217 0.734204 0.630851 15 6 0 2.858246 -0.734208 0.630860 16 6 0 2.336453 -1.181270 -0.531671 17 1 0 2.204762 2.214188 -0.832554 18 1 0 3.227773 1.347543 1.446532 19 1 0 3.227824 -1.347522 1.446550 20 1 0 2.204816 -2.214236 -0.832512 21 6 0 1.967233 -0.000033 -1.390572 22 1 0 0.903131 -0.000049 -1.671373 23 1 0 2.523987 -0.000036 -2.340844 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0357923 0.6059534 0.4683826 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 711.5480486338 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= 215 RedAO= T EigKep= 5.83D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Trans_states_complab\exo_reactants_B3LYP_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000014 -0.000008 Ang= 0.00 deg. 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) = -575.554396294 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0094 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 -0.000012593 -0.000042520 0.000031124 2 1 0.000000386 0.000009785 -0.000003720 3 6 -0.000013571 0.000042461 0.000030204 4 1 0.000000236 -0.000009846 -0.000003799 5 6 -0.000000662 0.000015115 0.000009563 6 6 0.000010700 -0.000004338 0.000005586 7 1 0.000000337 -0.000005585 0.000000126 8 6 0.000011266 0.000004610 0.000006103 9 1 0.000000462 0.000005566 0.000000316 10 6 -0.000002623 -0.000014740 0.000007285 11 8 -0.000002716 -0.000008762 0.000003430 12 8 -0.000002044 0.000008276 0.000004052 13 6 0.000001820 -0.000011513 0.000011862 14 6 0.000009770 0.000021146 -0.000020557 15 6 0.000007296 -0.000021098 -0.000022304 16 6 0.000003190 0.000011513 0.000012812 17 1 0.000001554 0.000006343 -0.000005347 18 1 -0.000005241 -0.000004610 0.000010638 19 1 -0.000005349 0.000004602 0.000010580 20 1 0.000001798 -0.000006399 -0.000005227 21 6 -0.000025028 0.000000042 0.000190715 22 1 0.000006280 -0.000000176 -0.000273079 23 1 0.000014730 0.000000128 -0.000000363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273079 RMS 0.000042064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052377 RMS 0.000012277 Search for a local minimum. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 DE= -2.89D-07 DEPred=-1.64D-07 R= 1.76D+00 Trust test= 1.76D+00 RLast= 6.67D-03 DXMaxT set to 7.86D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00023 0.00230 0.00412 0.00585 0.00839 Eigenvalues --- 0.01159 0.01245 0.01326 0.01485 0.01524 Eigenvalues --- 0.01691 0.01840 0.01896 0.02095 0.02137 Eigenvalues --- 0.02330 0.02493 0.02966 0.03333 0.03878 Eigenvalues --- 0.03901 0.04988 0.05144 0.07062 0.07450 Eigenvalues --- 0.07709 0.09525 0.09669 0.09957 0.15080 Eigenvalues --- 0.15949 0.15997 0.16000 0.16000 0.16028 Eigenvalues --- 0.16613 0.17266 0.18783 0.20058 0.21999 Eigenvalues --- 0.28149 0.28652 0.28880 0.29983 0.30110 Eigenvalues --- 0.30532 0.33094 0.33654 0.34099 0.34436 Eigenvalues --- 0.34459 0.34469 0.34787 0.36658 0.36785 Eigenvalues --- 0.36791 0.39436 0.47699 0.49614 0.53187 Eigenvalues --- 0.56312 0.96115 1.00295 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.66226523D-07. DidBck=F Rises=F RFO-DIIS coefs: 4.11058 -2.94436 -0.24121 0.06474 0.01024 Iteration 1 RMS(Cart)= 0.00408304 RMS(Int)= 0.00000462 Iteration 2 RMS(Cart)= 0.00001112 RMS(Int)= 0.00000191 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05341 0.00000 -0.00003 0.00000 -0.00003 2.05338 R2 2.53855 -0.00005 -0.00011 -0.00001 -0.00013 2.53842 R3 2.81152 0.00000 0.00013 0.00002 0.00015 2.81167 R4 6.37463 0.00001 0.01191 0.00369 0.01560 6.39024 R5 2.05341 0.00000 -0.00003 0.00000 -0.00003 2.05338 R6 2.81152 0.00000 0.00013 0.00002 0.00015 2.81167 R7 6.37464 0.00001 0.01190 0.00369 0.01560 6.39024 R8 2.80563 0.00000 -0.00002 0.00000 -0.00002 2.80561 R9 2.31565 0.00001 0.00001 0.00002 0.00003 2.31569 R10 6.45521 -0.00002 0.00553 -0.00190 0.00362 6.45884 R11 2.05136 0.00000 -0.00003 -0.00001 -0.00004 2.05132 R12 2.53990 0.00001 0.00009 0.00001 0.00010 2.54000 R13 2.05136 0.00000 -0.00003 -0.00001 -0.00004 2.05132 R14 2.80563 0.00000 -0.00002 -0.00001 -0.00003 2.80561 R15 2.31565 0.00001 0.00001 0.00002 0.00003 2.31568 R16 6.45518 -0.00002 0.00542 -0.00177 0.00364 6.45882 R17 2.55191 0.00001 -0.00004 0.00003 -0.00002 2.55189 R18 2.04829 -0.00001 0.00005 -0.00001 0.00003 2.04832 R19 2.84676 0.00000 0.00005 0.00001 0.00006 2.84682 R20 2.77490 -0.00001 0.00002 -0.00007 -0.00005 2.77485 R21 2.05111 -0.00001 0.00003 -0.00001 0.00003 2.05113 R22 2.55191 0.00001 -0.00005 0.00003 -0.00002 2.55189 R23 2.05111 -0.00001 0.00003 -0.00001 0.00003 2.05113 R24 2.04829 -0.00001 0.00005 -0.00001 0.00003 2.04832 R25 2.84676 0.00000 0.00005 0.00001 0.00006 2.84682 R26 2.07970 -0.00001 0.00005 -0.00004 0.00002 2.07971 R27 2.08127 0.00000 -0.00012 0.00001 -0.00011 2.08116 A1 2.14292 -0.00001 0.00018 0.00017 0.00035 2.14327 A2 2.02224 0.00000 -0.00007 -0.00014 -0.00021 2.02203 A3 1.98566 0.00001 0.00326 0.00189 0.00514 1.99080 A4 2.11802 0.00000 -0.00012 -0.00003 -0.00015 2.11787 A5 2.14292 -0.00001 0.00018 0.00018 0.00035 2.14327 A6 2.11802 0.00000 -0.00012 -0.00004 -0.00015 2.11787 A7 2.02223 0.00000 -0.00007 -0.00014 -0.00021 2.02203 A8 1.98566 0.00001 0.00326 0.00189 0.00514 1.99080 A9 2.04612 0.00000 0.00024 0.00007 0.00031 2.04643 A10 2.11410 -0.00001 0.00005 -0.00007 -0.00002 2.11408 A11 2.12296 0.00000 -0.00030 0.00000 -0.00029 2.12267 A12 1.36872 -0.00001 -0.00275 -0.00207 -0.00483 1.36389 A13 2.01649 0.00000 0.00100 0.00022 0.00122 2.01771 A14 2.02277 0.00000 -0.00002 -0.00005 -0.00007 2.02270 A15 2.11902 -0.00001 -0.00013 -0.00003 -0.00016 2.11886 A16 2.14139 0.00001 0.00015 0.00008 0.00024 2.14162 A17 2.14139 0.00001 0.00015 0.00009 0.00024 2.14162 A18 2.11902 -0.00001 -0.00013 -0.00004 -0.00016 2.11885 A19 2.02277 0.00000 -0.00002 -0.00005 -0.00007 2.02269 A20 2.04612 0.00000 0.00024 0.00007 0.00031 2.04643 A21 2.11410 -0.00001 0.00005 -0.00007 -0.00002 2.11408 A22 2.12296 0.00000 -0.00029 0.00000 -0.00029 2.12267 A23 1.36872 -0.00001 -0.00272 -0.00210 -0.00483 1.36390 A24 2.01649 0.00000 0.00104 0.00018 0.00122 2.01771 A25 2.21600 0.00000 -0.00004 -0.00005 -0.00009 2.21591 A26 1.90281 0.00000 -0.00004 0.00003 -0.00001 1.90279 A27 2.16429 0.00000 0.00009 0.00001 0.00010 2.16439 A28 1.90820 0.00000 0.00003 -0.00001 0.00002 1.90823 A29 2.20366 -0.00001 -0.00016 -0.00010 -0.00027 2.20339 A30 2.17131 0.00001 0.00013 0.00011 0.00024 2.17156 A31 1.90820 0.00000 0.00003 -0.00001 0.00003 1.90823 A32 2.17131 0.00001 0.00013 0.00011 0.00024 2.17156 A33 2.20366 -0.00001 -0.00016 -0.00010 -0.00027 2.20339 A34 2.21600 0.00000 -0.00004 -0.00005 -0.00009 2.21591 A35 1.90281 0.00000 -0.00005 0.00004 -0.00001 1.90279 A36 2.16429 0.00000 0.00009 0.00001 0.00010 2.16439 A37 1.80260 0.00000 0.00004 -0.00006 -0.00002 1.80258 A38 1.96324 0.00000 -0.00053 0.00001 -0.00052 1.96272 A39 1.94769 0.00000 0.00047 -0.00005 0.00041 1.94811 A40 1.96324 0.00000 -0.00055 0.00004 -0.00052 1.96272 A41 1.94769 0.00000 0.00049 -0.00008 0.00041 1.94810 A42 1.84277 0.00001 0.00010 0.00013 0.00023 1.84300 A43 0.74442 0.00000 -0.00107 -0.00010 -0.00117 0.74325 A44 2.60182 0.00005 0.00198 0.00146 0.00344 2.60526 A45 0.74442 0.00000 -0.00106 -0.00011 -0.00117 0.74325 A46 2.60179 0.00005 0.00199 0.00146 0.00344 2.60523 A47 0.87406 0.00000 -0.00088 0.00024 -0.00065 0.87341 A48 2.16996 0.00004 0.00250 0.00146 0.00394 2.17390 A49 2.16999 0.00004 0.00249 0.00146 0.00394 2.17394 D1 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 D2 3.13569 0.00000 -0.00203 -0.00001 -0.00204 3.13365 D3 -3.13570 0.00000 0.00198 0.00007 0.00205 -3.13365 D4 -0.00001 0.00000 -0.00006 0.00006 0.00000 -0.00001 D5 3.13950 0.00000 0.00096 -0.00008 0.00088 3.14038 D6 -0.00478 0.00000 0.00014 0.00000 0.00014 -0.00464 D7 -0.00760 0.00000 -0.00087 -0.00015 -0.00103 -0.00863 D8 3.13131 0.00000 -0.00170 -0.00007 -0.00177 3.12954 D9 2.65030 0.00000 0.00022 0.00003 0.00025 2.65055 D10 -2.25560 0.00003 0.00137 0.00125 0.00262 -2.25297 D11 0.00762 0.00000 0.00098 0.00004 0.00103 0.00864 D12 -3.13131 0.00000 0.00167 0.00010 0.00177 -3.12954 D13 -3.13949 0.00000 -0.00092 0.00004 -0.00088 -3.14037 D14 0.00477 0.00000 -0.00023 0.00009 -0.00014 0.00463 D15 -2.65030 0.00000 -0.00022 -0.00003 -0.00025 -2.65055 D16 2.25547 -0.00003 -0.00135 -0.00127 -0.00262 2.25285 D17 3.12853 0.00000 -0.00059 -0.00006 -0.00065 3.12788 D18 -0.00762 0.00000 -0.00097 -0.00006 -0.00103 -0.00865 D19 -0.01574 0.00000 -0.00129 -0.00012 -0.00140 -0.01714 D20 3.13129 0.00000 -0.00166 -0.00011 -0.00178 3.12951 D21 1.95636 0.00000 -0.00172 -0.00107 -0.00279 1.95358 D22 -1.17979 -0.00001 -0.00210 -0.00106 -0.00316 -1.18295 D23 1.64607 0.00002 0.00097 0.00067 0.00164 1.64771 D24 1.05701 0.00001 0.00130 0.00091 0.00221 1.05923 D25 -0.83853 -0.00002 -0.00010 -0.00026 -0.00036 -0.83889 D26 -2.54789 0.00001 -0.00051 -0.00022 -0.00073 -2.54862 D27 -3.13695 0.00001 -0.00017 0.00002 -0.00016 -3.13711 D28 1.25069 -0.00002 -0.00158 -0.00115 -0.00273 1.24796 D29 3.13578 0.00000 0.00041 -0.00002 0.00040 3.13617 D30 0.00000 0.00000 0.00003 -0.00003 0.00001 0.00001 D31 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 D32 -3.13577 0.00000 -0.00037 -0.00003 -0.00040 -3.13617 D33 0.00761 0.00000 0.00089 0.00013 0.00102 0.00863 D34 -3.13128 0.00000 0.00172 0.00005 0.00176 -3.12952 D35 1.17979 0.00001 0.00209 0.00106 0.00315 1.18294 D36 -3.12854 0.00000 0.00054 0.00012 0.00066 -3.12788 D37 0.01575 0.00000 0.00136 0.00004 0.00140 0.01715 D38 -1.95636 0.00000 0.00174 0.00105 0.00278 -1.95357 D39 -1.64607 -0.00002 -0.00095 -0.00069 -0.00164 -1.64771 D40 -1.05701 -0.00001 -0.00129 -0.00092 -0.00221 -1.05922 D41 0.83846 0.00002 0.00013 0.00023 0.00036 0.83882 D42 2.54789 -0.00001 0.00052 0.00022 0.00073 2.54862 D43 3.13695 -0.00001 0.00017 -0.00002 0.00016 3.13711 D44 -1.25076 0.00002 0.00159 0.00113 0.00273 -1.24803 D45 -3.13802 0.00000 0.00002 -0.00020 -0.00018 -3.13820 D46 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D47 -0.01043 0.00000 0.00065 -0.00045 0.00020 -0.01023 D48 3.12755 0.00000 0.00063 -0.00024 0.00039 3.12795 D49 0.01587 0.00000 -0.00055 0.00015 -0.00040 0.01546 D50 2.13702 0.00000 -0.00148 0.00016 -0.00131 2.13571 D51 -2.07868 0.00000 -0.00139 0.00030 -0.00109 -2.07976 D52 -3.13921 0.00000 0.00006 -0.00009 -0.00004 -3.13925 D53 -1.01806 0.00000 -0.00087 -0.00008 -0.00095 -1.01901 D54 1.04943 0.00001 -0.00078 0.00006 -0.00072 1.04871 D55 -0.00002 0.00000 -0.00051 0.00062 0.00011 0.00010 D56 3.13806 0.00000 0.00005 0.00011 0.00016 3.13823 D57 -3.13808 0.00000 -0.00048 0.00041 -0.00007 -3.13815 D58 0.00000 0.00000 0.00008 -0.00010 -0.00003 -0.00002 D59 3.13803 0.00000 0.00039 -0.00031 0.00008 3.13812 D60 0.01045 0.00000 0.00013 -0.00051 -0.00038 0.01008 D61 0.00004 0.00000 -0.00018 0.00021 0.00003 0.00007 D62 -3.12755 0.00000 -0.00044 0.00001 -0.00043 -3.12797 D63 -0.01588 0.00000 0.00024 0.00024 0.00047 -0.01540 D64 -2.13703 0.00000 0.00115 0.00024 0.00139 -2.13565 D65 2.07867 0.00000 0.00106 0.00010 0.00116 2.07982 D66 3.13922 0.00000 -0.00001 0.00005 0.00003 3.13925 D67 1.01806 0.00000 0.00090 0.00005 0.00095 1.01901 D68 -1.04942 -0.00001 0.00081 -0.00009 0.00072 -1.04871 D69 -1.41120 -0.00002 -0.00019 -0.00083 -0.00103 -1.41223 D70 -0.61555 0.00002 0.00099 0.00073 0.00172 -0.61383 D71 -0.47528 0.00002 0.00085 0.00069 0.00155 -0.47373 D72 -1.55154 -0.00001 -0.00005 -0.00080 -0.00085 -1.55240 D73 0.61566 -0.00002 -0.00087 -0.00087 -0.00174 0.61392 D74 1.41131 0.00002 0.00032 0.00069 0.00101 1.41232 D75 1.55158 0.00001 0.00018 0.00066 0.00084 1.55242 D76 0.47532 -0.00002 -0.00072 -0.00084 -0.00157 0.47375 D77 2.74382 -0.00002 -0.00052 -0.00086 -0.00139 2.74244 D78 -2.74371 0.00002 0.00067 0.00070 0.00137 -2.74234 D79 -2.60344 0.00002 0.00052 0.00067 0.00119 -2.60224 D80 2.60348 -0.00002 -0.00038 -0.00083 -0.00121 2.60227 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.017343 0.001800 NO RMS Displacement 0.004085 0.001200 NO Predicted change in Energy=-8.480954D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.461924 0.670801 0.411309 2 1 0 -3.118778 1.259188 1.046169 3 6 0 -2.461457 -0.672474 0.411291 4 1 0 -3.117902 -1.261336 1.046134 5 6 0 -1.554664 -1.446119 -0.479196 6 6 0 -0.642954 -0.672233 -1.359033 7 1 0 0.018029 -1.258526 -1.989663 8 6 0 -0.643423 0.671878 -1.359015 9 1 0 0.017151 1.258650 -1.989628 10 6 0 -1.555665 1.445103 -0.479151 11 8 0 -1.566379 -2.671457 -0.485009 12 8 0 -1.568234 2.670433 -0.484929 13 6 0 2.170908 -1.180559 0.935683 14 6 0 2.897307 -0.733255 -0.111146 15 6 0 2.896784 0.735133 -0.111182 16 6 0 2.170167 1.181974 0.935694 17 1 0 1.986513 -2.213634 1.207061 18 1 0 3.410505 -1.346643 -0.844975 19 1 0 3.409562 1.348850 -0.845030 20 1 0 1.985125 2.214929 1.207081 21 6 0 1.649442 0.000541 1.711911 22 1 0 0.551739 0.000195 1.790842 23 1 0 2.020848 0.000654 2.748695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086602 0.000000 3 C 1.343276 2.136928 0.000000 4 H 2.136929 2.520524 1.086602 0.000000 5 C 2.469306 3.477338 1.487873 2.191914 0.000000 6 C 2.871672 3.955387 2.537912 3.501033 1.484664 7 H 3.954382 5.039317 3.500841 4.364646 2.188622 8 C 2.537911 3.501032 2.871674 3.955389 2.467864 9 H 3.500840 4.364644 3.954384 5.039319 3.473871 10 C 1.487873 2.191914 2.469307 3.477339 2.891222 11 O 3.574364 4.494932 2.366527 2.596163 1.225408 12 O 2.366527 2.596163 3.574365 4.494934 4.116578 13 C 5.016537 5.826264 4.689557 5.290580 3.994032 14 C 5.564683 6.442242 5.384513 6.148244 4.523680 15 C 5.384505 6.148258 5.564628 6.442182 4.970783 16 C 4.689622 5.290663 5.016565 5.826288 4.773170 17 H 5.361136 6.176599 4.774187 5.194980 3.996558 18 H 6.335121 7.279995 6.042570 6.797328 4.979618 19 H 6.042556 6.797345 6.335058 7.279928 5.708697 20 H 4.774288 5.195109 5.361200 6.176666 5.364411 21 C 4.363960 4.976276 4.363949 4.976259 4.142471 22 H 3.381567 3.951240 3.381568 3.951243 3.417870 23 H 5.099777 5.558620 5.099767 5.558604 5.029584 6 7 8 9 10 6 C 0.000000 7 H 1.085510 0.000000 8 C 1.344111 2.135812 0.000000 9 H 2.135813 2.517176 1.085510 0.000000 10 C 2.467862 3.473870 1.484663 2.188620 0.000000 11 O 2.369289 2.602058 3.576817 4.496353 4.116578 12 O 3.576816 4.496350 2.369287 2.602056 1.225407 13 C 3.666324 3.632990 4.076472 4.375597 4.773176 14 C 3.754250 3.477783 4.008534 3.973874 4.970879 15 C 4.008435 3.973738 3.754218 3.477774 4.523689 16 C 4.076457 4.375551 3.666358 3.633024 3.994102 17 H 3.984326 3.873784 4.671990 5.114094 5.364391 18 H 4.141210 3.581476 4.557741 4.428615 5.708811 19 H 4.557616 4.428441 4.141155 3.581437 4.979620 20 H 4.671985 5.114052 3.984359 3.873801 3.996649 21 C 3.890810 4.236556 3.890824 4.236579 4.142490 22 H 3.435282 4.020130 3.435284 4.020130 3.417862 23 H 4.941867 5.296117 4.941879 5.296136 5.029600 11 12 13 14 15 11 O 0.000000 12 O 5.341890 0.000000 13 C 4.267137 5.552428 0.000000 14 C 4.880665 5.627242 1.350402 0.000000 15 C 5.627115 4.880722 2.300587 1.468388 0.000000 16 C 5.552396 4.267238 2.362533 2.300588 1.350402 17 H 3.961786 6.273209 1.083923 2.181453 3.355828 18 H 5.162760 6.407369 2.175989 1.085413 2.266308 19 H 6.407220 5.162819 3.332133 2.266308 1.085413 20 H 6.273206 3.961911 3.411380 3.355829 2.181453 21 C 4.723085 4.723120 1.506471 2.327909 2.327909 22 H 4.099226 4.099218 2.178804 3.107603 3.107582 23 H 5.519531 5.519561 2.169054 3.079853 3.079874 16 17 18 19 20 16 C 0.000000 17 H 3.411381 0.000000 18 H 3.332135 2.643914 0.000000 19 H 2.175988 4.350567 2.695493 0.000000 20 H 1.083923 4.428563 4.350568 2.643913 0.000000 21 C 1.506470 2.295878 3.384363 3.384363 2.295877 22 H 2.178804 2.701928 4.115100 4.115075 2.701928 23 H 2.169052 2.698311 4.081767 4.081791 2.698308 21 22 23 21 C 0.000000 22 H 1.100537 0.000000 23 H 1.101301 1.753785 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.309190 -0.671592 -0.861877 2 1 0 -2.838933 -1.260197 -1.605933 3 6 0 -2.309150 0.671683 -0.861873 4 1 0 -2.838859 1.260326 -1.605923 5 6 0 -1.580388 1.445630 0.179126 6 6 0 -0.844369 0.672048 1.210665 7 1 0 -0.309793 1.258561 1.951316 8 6 0 -0.844411 -0.672063 1.210661 9 1 0 -0.309869 -1.258615 1.951306 10 6 0 -1.580469 -1.445592 0.179111 11 8 0 -1.593347 2.670965 0.182613 12 8 0 -1.593501 -2.670925 0.182588 13 6 0 2.340947 1.181233 -0.531871 14 6 0 2.864184 0.734176 0.630002 15 6 0 2.864118 -0.734212 0.630050 16 6 0 2.340952 -1.181300 -0.531843 17 1 0 2.208869 2.214244 -0.832426 18 1 0 3.234612 1.347739 1.445138 19 1 0 3.234509 -1.347754 1.445219 20 1 0 2.208879 -2.214319 -0.832374 21 6 0 1.970306 -0.000045 -1.390162 22 1 0 0.905456 -0.000050 -1.668148 23 1 0 2.524732 -0.000056 -2.341726 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0367344 0.6040691 0.4670995 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 711.2611661913 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= 215 RedAO= T EigKep= 5.83D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Trans_states_complab\exo_reactants_B3LYP_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000282 0.000004 Ang= -0.03 deg. 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) = -575.554397452 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0094 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 -0.000009111 0.000040744 -0.000069080 2 1 0.000021440 -0.000005491 0.000044775 3 6 -0.000009552 -0.000040806 -0.000069970 4 1 0.000021532 0.000005761 0.000044646 5 6 -0.000023932 -0.000036529 -0.000003763 6 6 0.000002123 0.000086128 0.000038715 7 1 0.000010759 0.000001767 -0.000009624 8 6 0.000003261 -0.000086538 0.000039388 9 1 0.000010827 -0.000001855 -0.000009724 10 6 -0.000025681 0.000035823 -0.000004787 11 8 0.000000402 0.000004446 0.000045513 12 8 0.000000688 -0.000003540 0.000045944 13 6 -0.000002157 0.000005989 0.000021722 14 6 0.000001523 -0.000028960 -0.000035132 15 6 0.000016752 0.000029366 -0.000024944 16 6 -0.000009833 -0.000006261 0.000015839 17 1 0.000001866 0.000020773 0.000002258 18 1 0.000003605 0.000022632 0.000006590 19 1 0.000004053 -0.000022532 0.000006773 20 1 0.000000442 -0.000020575 0.000001273 21 6 -0.000043402 -0.000000273 0.000138216 22 1 0.000001635 0.000000801 -0.000240357 23 1 0.000022761 -0.000000870 0.000015729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240357 RMS 0.000043560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044649 RMS 0.000016745 Search for a local minimum. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 DE= -1.16D-06 DEPred=-8.48D-07 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 2.86D-02 DXNew= 1.3224D+00 8.5880D-02 Trust test= 1.37D+00 RLast= 2.86D-02 DXMaxT set to 7.86D-01 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00023 0.00230 0.00368 0.00455 0.00664 Eigenvalues --- 0.01158 0.01246 0.01303 0.01486 0.01520 Eigenvalues --- 0.01690 0.01839 0.01896 0.02092 0.02137 Eigenvalues --- 0.02324 0.02631 0.02794 0.03334 0.03811 Eigenvalues --- 0.03900 0.04991 0.05145 0.07011 0.07583 Eigenvalues --- 0.07694 0.09508 0.09666 0.09782 0.15304 Eigenvalues --- 0.15946 0.15998 0.16000 0.16000 0.16149 Eigenvalues --- 0.17244 0.17927 0.19146 0.20043 0.21999 Eigenvalues --- 0.28153 0.28838 0.29140 0.30003 0.30110 Eigenvalues --- 0.30531 0.33119 0.33647 0.34069 0.34436 Eigenvalues --- 0.34459 0.34471 0.34811 0.36658 0.36785 Eigenvalues --- 0.36795 0.39485 0.48519 0.49614 0.53292 Eigenvalues --- 0.56319 0.96051 1.00295 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.89115655D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.92761 -0.77195 -0.33033 0.12808 0.04660 Iteration 1 RMS(Cart)= 0.00381463 RMS(Int)= 0.00000963 Iteration 2 RMS(Cart)= 0.00002100 RMS(Int)= 0.00000728 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05338 0.00001 -0.00002 0.00000 -0.00001 2.05337 R2 2.53842 0.00000 -0.00015 0.00004 -0.00014 2.53829 R3 2.81167 -0.00003 0.00013 -0.00002 0.00011 2.81178 R4 6.39024 0.00001 0.00802 0.00038 0.00841 6.39864 R5 2.05338 0.00001 -0.00002 0.00000 -0.00001 2.05337 R6 2.81167 -0.00003 0.00013 -0.00002 0.00011 2.81178 R7 6.39024 0.00001 0.00802 0.00038 0.00840 6.39864 R8 2.80561 0.00001 -0.00005 0.00005 -0.00001 2.80560 R9 2.31569 0.00000 0.00006 -0.00001 0.00005 2.31573 R10 6.45884 -0.00003 0.00059 -0.00399 -0.00340 6.45544 R11 2.05132 0.00001 -0.00002 0.00001 -0.00002 2.05130 R12 2.54000 -0.00004 0.00010 -0.00004 0.00006 2.54006 R13 2.05132 0.00001 -0.00002 0.00001 -0.00002 2.05130 R14 2.80561 0.00001 -0.00006 0.00005 -0.00001 2.80560 R15 2.31568 0.00000 0.00006 -0.00001 0.00005 2.31573 R16 6.45882 -0.00003 0.00060 -0.00406 -0.00347 6.45536 R17 2.55189 0.00002 0.00001 0.00000 0.00001 2.55191 R18 2.04832 -0.00002 0.00001 0.00000 0.00001 2.04832 R19 2.84682 -0.00001 0.00009 -0.00003 0.00006 2.84688 R20 2.77485 0.00000 -0.00009 0.00000 -0.00009 2.77476 R21 2.05113 -0.00002 -0.00001 0.00001 0.00000 2.05114 R22 2.55189 0.00002 0.00001 0.00000 0.00001 2.55191 R23 2.05113 -0.00002 -0.00001 0.00001 0.00000 2.05114 R24 2.04832 -0.00002 0.00001 0.00000 0.00001 2.04832 R25 2.84682 -0.00001 0.00008 -0.00002 0.00006 2.84688 R26 2.07971 -0.00002 -0.00005 0.00001 -0.00004 2.07967 R27 2.08116 0.00002 -0.00007 -0.00001 -0.00008 2.08107 A1 2.14327 -0.00001 0.00044 -0.00003 0.00041 2.14367 A2 2.02203 0.00000 -0.00029 0.00001 -0.00027 2.02175 A3 1.99080 -0.00001 0.00305 0.00167 0.00472 1.99552 A4 2.11787 0.00001 -0.00017 0.00002 -0.00014 2.11773 A5 2.14327 -0.00001 0.00045 -0.00004 0.00041 2.14367 A6 2.11787 0.00001 -0.00017 0.00003 -0.00014 2.11773 A7 2.02203 0.00000 -0.00029 0.00001 -0.00027 2.02175 A8 1.99080 -0.00001 0.00305 0.00167 0.00472 1.99552 A9 2.04643 -0.00002 0.00034 -0.00005 0.00029 2.04672 A10 2.11408 -0.00001 -0.00006 -0.00004 -0.00011 2.11397 A11 2.12267 0.00003 -0.00028 0.00009 -0.00019 2.12248 A12 1.36389 -0.00003 -0.00304 -0.00161 -0.00466 1.35923 A13 2.01771 -0.00001 0.00087 0.00008 0.00094 2.01865 A14 2.02270 0.00000 -0.00009 0.00001 -0.00007 2.02262 A15 2.11886 0.00001 -0.00018 0.00002 -0.00016 2.11870 A16 2.14162 -0.00002 0.00027 -0.00004 0.00023 2.14186 A17 2.14162 -0.00002 0.00027 -0.00004 0.00023 2.14186 A18 2.11885 0.00001 -0.00018 0.00003 -0.00016 2.11870 A19 2.02269 0.00000 -0.00009 0.00001 -0.00008 2.02262 A20 2.04643 -0.00002 0.00034 -0.00005 0.00029 2.04672 A21 2.11408 -0.00001 -0.00006 -0.00004 -0.00011 2.11397 A22 2.12267 0.00003 -0.00028 0.00009 -0.00019 2.12248 A23 1.36390 -0.00003 -0.00304 -0.00160 -0.00464 1.35926 A24 2.01771 -0.00001 0.00087 0.00010 0.00096 2.01867 A25 2.21591 0.00000 -0.00013 0.00002 -0.00011 2.21580 A26 1.90279 0.00001 -0.00001 0.00003 0.00002 1.90282 A27 2.16439 -0.00001 0.00015 -0.00005 0.00010 2.16449 A28 1.90823 -0.00001 0.00003 -0.00002 0.00001 1.90824 A29 2.20339 0.00002 -0.00038 0.00008 -0.00030 2.20309 A30 2.17156 -0.00001 0.00035 -0.00007 0.00029 2.17184 A31 1.90823 -0.00001 0.00003 -0.00002 0.00001 1.90824 A32 2.17156 -0.00001 0.00035 -0.00007 0.00029 2.17185 A33 2.20339 0.00002 -0.00039 0.00008 -0.00030 2.20309 A34 2.21591 0.00000 -0.00013 0.00002 -0.00012 2.21580 A35 1.90279 0.00001 -0.00001 0.00003 0.00002 1.90282 A36 2.16439 -0.00001 0.00015 -0.00005 0.00010 2.16449 A37 1.80258 -0.00001 -0.00004 -0.00003 -0.00006 1.80252 A38 1.96272 0.00001 -0.00043 -0.00009 -0.00052 1.96220 A39 1.94811 0.00000 0.00023 0.00009 0.00032 1.94843 A40 1.96272 0.00001 -0.00043 -0.00010 -0.00054 1.96219 A41 1.94810 0.00000 0.00024 0.00010 0.00034 1.94844 A42 1.84300 0.00000 0.00040 0.00004 0.00045 1.84345 A43 0.74325 0.00000 -0.00054 0.00024 -0.00031 0.74293 A44 2.60526 0.00003 0.00331 0.00202 0.00530 2.61055 A45 0.74325 0.00000 -0.00054 0.00024 -0.00031 0.74294 A46 2.60523 0.00003 0.00331 0.00202 0.00530 2.61053 A47 0.87341 0.00001 -0.00022 0.00061 0.00038 0.87379 A48 2.17390 0.00003 0.00342 0.00180 0.00518 2.17908 A49 2.17394 0.00003 0.00341 0.00179 0.00517 2.17911 D1 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 D2 3.13365 0.00003 -0.00100 0.00000 -0.00100 3.13265 D3 -3.13365 -0.00003 0.00100 -0.00003 0.00096 -3.13269 D4 -0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00005 D5 3.14038 -0.00003 0.00021 0.00018 0.00039 3.14077 D6 -0.00464 -0.00001 -0.00020 0.00022 0.00002 -0.00462 D7 -0.00863 -0.00001 -0.00072 0.00021 -0.00050 -0.00913 D8 3.12954 0.00002 -0.00112 0.00025 -0.00087 3.12867 D9 2.65055 -0.00003 0.00045 -0.00023 0.00021 2.65076 D10 -2.25297 0.00001 0.00293 0.00168 0.00462 -2.24835 D11 0.00864 0.00000 0.00073 -0.00015 0.00057 0.00922 D12 -3.12954 -0.00002 0.00113 -0.00027 0.00086 -3.12868 D13 -3.14037 0.00003 -0.00021 -0.00015 -0.00036 -3.14074 D14 0.00463 0.00001 0.00019 -0.00027 -0.00008 0.00456 D15 -2.65055 0.00003 -0.00045 0.00024 -0.00020 -2.65076 D16 2.25285 -0.00001 -0.00292 -0.00166 -0.00460 2.24825 D17 3.12788 -0.00001 -0.00051 0.00011 -0.00041 3.12747 D18 -0.00865 0.00000 -0.00073 0.00016 -0.00057 -0.00921 D19 -0.01714 0.00002 -0.00092 0.00022 -0.00069 -0.01784 D20 3.12951 0.00002 -0.00113 0.00028 -0.00085 3.12866 D21 1.95358 -0.00001 -0.00167 -0.00062 -0.00229 1.95129 D22 -1.18295 -0.00001 -0.00188 -0.00057 -0.00245 -1.18540 D23 1.64771 -0.00001 0.00118 0.00045 0.00163 1.64934 D24 1.05923 0.00000 0.00146 0.00064 0.00211 1.06133 D25 -0.83889 -0.00003 -0.00091 -0.00092 -0.00183 -0.84072 D26 -2.54862 0.00001 -0.00042 -0.00014 -0.00056 -2.54918 D27 -3.13711 0.00002 -0.00013 0.00005 -0.00008 -3.13719 D28 1.24796 -0.00001 -0.00251 -0.00152 -0.00402 1.24394 D29 3.13617 0.00000 0.00023 -0.00005 0.00018 3.13635 D30 0.00001 0.00000 0.00001 0.00002 0.00003 0.00003 D31 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D32 -3.13617 0.00000 -0.00022 0.00007 -0.00014 -3.13631 D33 0.00863 0.00001 0.00071 -0.00020 0.00051 0.00914 D34 -3.12952 -0.00002 0.00112 -0.00024 0.00088 -3.12864 D35 1.18294 0.00001 0.00187 0.00057 0.00244 1.18538 D36 -3.12788 0.00001 0.00051 -0.00014 0.00037 -3.12752 D37 0.01715 -0.00002 0.00092 -0.00018 0.00074 0.01789 D38 -1.95357 0.00001 0.00167 0.00063 0.00229 -1.95128 D39 -1.64771 0.00001 -0.00118 -0.00044 -0.00162 -1.64933 D40 -1.05922 0.00000 -0.00146 -0.00063 -0.00210 -1.06132 D41 0.83882 0.00003 0.00091 0.00095 0.00186 0.84068 D42 2.54862 -0.00001 0.00041 0.00014 0.00056 2.54918 D43 3.13711 -0.00002 0.00013 -0.00005 0.00008 3.13719 D44 -1.24803 0.00001 0.00251 0.00153 0.00404 -1.24399 D45 -3.13820 0.00001 -0.00025 0.00026 0.00001 -3.13820 D46 -0.00003 0.00000 -0.00014 -0.00007 -0.00021 -0.00024 D47 -0.01023 0.00001 0.00029 0.00030 0.00059 -0.00963 D48 3.12795 0.00000 0.00040 -0.00002 0.00038 3.12833 D49 0.01546 0.00000 -0.00044 -0.00017 -0.00061 0.01486 D50 2.13571 0.00000 -0.00121 -0.00036 -0.00157 2.13414 D51 -2.07976 0.00001 -0.00082 -0.00031 -0.00113 -2.08089 D52 -3.13925 -0.00001 0.00008 -0.00012 -0.00004 -3.13929 D53 -1.01901 0.00000 -0.00069 -0.00032 -0.00100 -1.02001 D54 1.04871 0.00001 -0.00030 -0.00027 -0.00057 1.04814 D55 0.00010 0.00000 -0.00001 -0.00034 -0.00034 -0.00025 D56 3.13823 -0.00001 0.00010 -0.00026 -0.00016 3.13807 D57 -3.13815 0.00000 -0.00012 -0.00002 -0.00013 -3.13828 D58 -0.00002 0.00000 -0.00001 0.00006 0.00005 0.00003 D59 3.13812 0.00000 0.00025 0.00003 0.00028 3.13839 D60 0.01008 0.00000 -0.00028 0.00022 -0.00006 0.01001 D61 0.00007 0.00000 0.00014 -0.00005 0.00008 0.00015 D62 -3.12797 0.00000 -0.00039 0.00014 -0.00026 -3.12823 D63 -0.01540 0.00000 0.00043 -0.00004 0.00039 -0.01501 D64 -2.13565 0.00000 0.00120 0.00015 0.00134 -2.13430 D65 2.07982 -0.00001 0.00081 0.00010 0.00091 2.08073 D66 3.13925 0.00001 -0.00008 0.00015 0.00007 3.13932 D67 1.01901 0.00000 0.00069 0.00033 0.00102 1.02003 D68 -1.04871 -0.00001 0.00030 0.00028 0.00058 -1.04812 D69 -1.41223 -0.00002 -0.00148 -0.00129 -0.00278 -1.41501 D70 -0.61383 0.00002 0.00209 0.00154 0.00365 -0.61017 D71 -0.47373 0.00002 0.00157 0.00125 0.00283 -0.47089 D72 -1.55240 -0.00002 -0.00095 -0.00100 -0.00196 -1.55436 D73 0.61392 -0.00002 -0.00209 -0.00146 -0.00356 0.61036 D74 1.41232 0.00002 0.00148 0.00138 0.00287 1.41520 D75 1.55242 0.00002 0.00095 0.00109 0.00205 1.55448 D76 0.47375 -0.00002 -0.00156 -0.00116 -0.00274 0.47101 D77 2.74244 -0.00002 -0.00178 -0.00137 -0.00317 2.73927 D78 -2.74234 0.00002 0.00179 0.00146 0.00327 -2.73907 D79 -2.60224 0.00002 0.00126 0.00118 0.00245 -2.59980 D80 2.60227 -0.00002 -0.00125 -0.00108 -0.00234 2.59993 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.014487 0.001800 NO RMS Displacement 0.003814 0.001200 NO Predicted change in Energy=-8.207150D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.467607 0.670767 0.410559 2 1 0 -3.126425 1.259543 1.043009 3 6 0 -2.467149 -0.672436 0.410577 4 1 0 -3.125568 -1.261644 1.043037 5 6 0 -1.558127 -1.445961 -0.477837 6 6 0 -0.643710 -0.672307 -1.355055 7 1 0 0.018927 -1.258827 -1.983717 8 6 0 -0.644164 0.671836 -1.355066 9 1 0 0.018074 1.258793 -1.983742 10 6 0 -1.559072 1.444890 -0.477832 11 8 0 -1.570433 -2.671315 -0.484326 12 8 0 -1.572225 2.670235 -0.484361 13 6 0 2.174650 -1.180530 0.934182 14 6 0 2.902724 -0.733174 -0.111470 15 6 0 2.902422 0.735167 -0.111308 16 6 0 2.173907 1.181996 0.934263 17 1 0 1.989762 -2.213658 1.205033 18 1 0 3.417009 -1.346798 -0.844342 19 1 0 3.416432 1.349165 -0.844061 20 1 0 1.988390 2.214989 1.205196 21 6 0 1.651438 0.000543 1.709341 22 1 0 0.553509 0.000203 1.784716 23 1 0 2.019935 0.000615 2.747116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086596 0.000000 3 C 1.343203 2.137091 0.000000 4 H 2.137091 2.521188 1.086595 0.000000 5 C 2.469199 3.477396 1.487932 2.191781 0.000000 6 C 2.871905 3.955581 2.538185 3.501111 1.484658 7 H 3.954586 5.039494 3.501010 4.364527 2.188559 8 C 2.538184 3.501111 2.871904 3.955580 2.467776 9 H 3.501009 4.364527 3.954585 5.039493 3.473882 10 C 1.487932 2.191781 2.469198 3.477396 2.890851 11 O 3.574249 4.495054 2.366531 2.595853 1.225433 12 O 2.366530 2.595852 3.574248 4.495053 4.116226 13 C 5.025141 5.836711 4.698789 5.301956 3.999734 14 C 5.575305 6.454020 5.395531 6.160558 4.532271 15 C 5.395712 6.160715 5.575482 6.454180 4.978771 16 C 4.698859 5.302014 5.025193 5.836750 4.777893 17 H 5.368356 6.185851 4.782320 5.205687 4.001116 18 H 6.346184 7.291888 6.054164 6.809902 4.989603 19 H 6.054437 6.810142 6.346456 7.292134 5.717786 20 H 4.782466 5.205815 5.368469 6.185939 5.367768 21 C 4.370649 4.985685 4.370635 4.985666 4.144566 22 H 3.386017 3.959543 3.386012 3.959540 3.416071 23 H 5.103591 5.565420 5.103560 5.565373 5.029456 6 7 8 9 10 6 C 0.000000 7 H 1.085500 0.000000 8 C 1.344142 2.135966 0.000000 9 H 2.135966 2.517620 1.085501 0.000000 10 C 2.467778 3.473882 1.484658 2.188559 0.000000 11 O 2.369180 2.601799 3.576704 4.496371 4.116225 12 O 3.576707 4.496373 2.369183 2.601800 1.225434 13 C 3.666341 3.628692 4.076473 4.372116 4.777792 14 C 3.758644 3.478204 4.012605 3.974234 4.978534 15 C 4.012847 3.974478 3.758885 3.478456 4.532436 16 C 4.076565 4.372203 3.666445 3.628811 3.999783 17 H 3.983088 3.868336 4.670948 5.110162 5.367610 18 H 4.147916 3.585091 4.563863 4.431714 5.717450 19 H 4.564232 4.432096 4.148294 3.585509 4.989882 20 H 4.671115 5.110318 3.983291 3.868563 4.001265 21 C 3.887281 4.229631 3.887289 4.229649 4.144543 22 H 3.426918 4.008993 3.426915 4.008992 3.416028 23 H 4.937169 5.288762 4.937192 5.288807 5.029464 11 12 13 14 15 11 O 0.000000 12 O 5.341550 0.000000 13 C 4.273201 5.556953 0.000000 14 C 4.889227 5.634484 1.350410 0.000000 15 C 5.634687 4.889388 2.300565 1.468341 0.000000 16 C 5.557021 4.273272 2.362526 2.300566 1.350410 17 H 3.967162 6.276481 1.083927 2.181401 3.355782 18 H 5.172865 6.415496 2.175833 1.085415 2.266433 19 H 6.415799 5.173133 3.332196 2.266433 1.085415 20 H 6.276597 3.967345 3.411406 3.355783 2.181401 21 C 4.725616 4.725631 1.506504 2.327962 2.327959 22 H 4.098377 4.098357 2.178448 3.106794 3.106842 23 H 5.520160 5.520229 2.169278 3.080467 3.080412 16 17 18 19 20 16 C 0.000000 17 H 3.411406 0.000000 18 H 3.332196 2.643562 0.000000 19 H 2.175833 4.350618 2.695962 0.000000 20 H 1.083927 4.428647 4.350619 2.643560 0.000000 21 C 1.506503 2.295969 3.384355 3.384352 2.295968 22 H 2.178438 2.701858 4.114121 4.114182 2.701851 23 H 2.169287 2.698506 4.082390 4.082321 2.698512 21 22 23 21 C 0.000000 22 H 1.100513 0.000000 23 H 1.101257 1.754029 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.315401 -0.671653 -0.859058 2 1 0 -2.848374 -1.260665 -1.600472 3 6 0 -2.315418 0.671551 -0.859081 4 1 0 -2.848410 1.260523 -1.600512 5 6 0 -1.582881 1.445402 0.179420 6 6 0 -0.842465 0.672075 1.207992 7 1 0 -0.305048 1.258833 1.946375 8 6 0 -0.842443 -0.672067 1.208010 9 1 0 -0.305009 -1.258787 1.946412 10 6 0 -1.582796 -1.445449 0.179435 11 8 0 -1.596589 2.670751 0.183488 12 8 0 -1.596485 -2.670800 0.183551 13 6 0 2.344182 1.181301 -0.532128 14 6 0 2.870681 0.734206 0.628265 15 6 0 2.870929 -0.734136 0.628149 16 6 0 2.344295 -1.181225 -0.532185 17 1 0 2.211125 2.214362 -0.832089 18 1 0 3.243297 1.348014 1.442220 19 1 0 3.243725 -1.347948 1.442018 20 1 0 2.211357 -2.214285 -0.832205 21 6 0 1.970658 0.000040 -1.389249 22 1 0 0.904610 -0.000012 -1.662511 23 1 0 2.521269 0.000098 -2.342976 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0377554 0.6024864 0.4659800 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 711.0344250996 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= 215 RedAO= T EigKep= 5.83D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Trans_states_complab\exo_reactants_B3LYP_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000403 -0.000019 Ang= 0.05 deg. 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) = -575.554399061 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0094 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 0.000012375 0.000127031 -0.000132888 2 1 0.000025786 -0.000028706 0.000074545 3 6 0.000007653 -0.000127157 -0.000138367 4 1 0.000025191 0.000028612 0.000074257 5 6 -0.000041716 -0.000097512 0.000002195 6 6 -0.000007626 0.000133413 0.000060556 7 1 0.000018061 0.000013287 -0.000016728 8 6 -0.000003801 -0.000132251 0.000064154 9 1 0.000018937 -0.000013384 -0.000015829 10 6 -0.000052819 0.000098246 -0.000009147 11 8 0.000004864 0.000029359 0.000061758 12 8 0.000008272 -0.000030573 0.000064725 13 6 -0.000025069 0.000025580 0.000000206 14 6 0.000020007 -0.000088297 -0.000001912 15 6 -0.000016898 0.000088678 -0.000028554 16 6 -0.000003151 -0.000025323 0.000015038 17 1 -0.000002910 0.000025565 0.000010911 18 1 0.000015016 0.000047304 -0.000006131 19 1 0.000013170 -0.000047519 -0.000007345 20 1 0.000000381 -0.000025614 0.000013121 21 6 -0.000016399 -0.000000720 0.000077048 22 1 -0.000011309 -0.000002713 -0.000188573 23 1 0.000011983 0.000002693 0.000026961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188573 RMS 0.000057788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069028 RMS 0.000025062 Search for a local minimum. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 DE= -1.61D-06 DEPred=-8.21D-07 R= 1.96D+00 TightC=F SS= 1.41D+00 RLast= 2.45D-02 DXNew= 1.3224D+00 7.3605D-02 Trust test= 1.96D+00 RLast= 2.45D-02 DXMaxT set to 7.86D-01 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00024 0.00129 0.00230 0.00496 0.00646 Eigenvalues --- 0.01156 0.01246 0.01307 0.01486 0.01517 Eigenvalues --- 0.01689 0.01839 0.01897 0.02088 0.02138 Eigenvalues --- 0.02270 0.02631 0.02739 0.03335 0.03608 Eigenvalues --- 0.03900 0.04994 0.05165 0.07034 0.07683 Eigenvalues --- 0.07871 0.09484 0.09493 0.09663 0.15421 Eigenvalues --- 0.15944 0.15998 0.16000 0.16000 0.16246 Eigenvalues --- 0.17224 0.18552 0.20019 0.21273 0.21999 Eigenvalues --- 0.28158 0.28812 0.29762 0.30109 0.30227 Eigenvalues --- 0.30532 0.33163 0.33619 0.34136 0.34436 Eigenvalues --- 0.34459 0.34478 0.34831 0.36658 0.36785 Eigenvalues --- 0.36797 0.39392 0.49614 0.51147 0.53579 Eigenvalues --- 0.56118 0.96473 1.00295 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-3.28527398D-07. DidBck=F Rises=F RFO-DIIS coefs: 4.33565 -3.84733 -3.93014 4.72939 -0.28757 Iteration 1 RMS(Cart)= 0.01122703 RMS(Int)= 0.00008818 Iteration 2 RMS(Cart)= 0.00020790 RMS(Int)= 0.00006074 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05337 0.00001 0.00000 -0.00001 -0.00001 2.05336 R2 2.53829 0.00006 -0.00035 0.00015 -0.00041 2.53788 R3 2.81178 -0.00006 0.00019 -0.00004 0.00013 2.81192 R4 6.39864 0.00001 0.01213 0.00221 0.01437 6.41302 R5 2.05337 0.00001 0.00000 -0.00001 -0.00001 2.05336 R6 2.81178 -0.00006 0.00019 -0.00004 0.00013 2.81192 R7 6.39864 0.00001 0.01212 0.00221 0.01436 6.41300 R8 2.80560 0.00002 0.00010 -0.00004 0.00004 2.80564 R9 2.31573 -0.00003 0.00009 -0.00004 0.00005 2.31578 R10 6.45544 -0.00004 -0.01699 -0.00602 -0.02299 6.43245 R11 2.05130 0.00001 -0.00001 -0.00002 -0.00003 2.05127 R12 2.54006 -0.00007 0.00006 0.00005 0.00008 2.54014 R13 2.05130 0.00001 -0.00001 -0.00002 -0.00003 2.05127 R14 2.80560 0.00002 0.00010 -0.00005 0.00004 2.80564 R15 2.31573 -0.00003 0.00010 -0.00005 0.00006 2.31579 R16 6.45536 -0.00004 -0.01705 -0.00592 -0.02294 6.43241 R17 2.55191 0.00002 0.00008 -0.00004 0.00004 2.55195 R18 2.04832 -0.00002 -0.00002 0.00002 0.00000 2.04832 R19 2.84688 -0.00002 0.00007 0.00000 0.00007 2.84695 R20 2.77476 0.00002 -0.00031 0.00022 -0.00009 2.77467 R21 2.05114 -0.00002 0.00001 -0.00003 -0.00001 2.05112 R22 2.55191 0.00002 0.00008 -0.00004 0.00004 2.55195 R23 2.05114 -0.00002 0.00001 -0.00003 -0.00001 2.05112 R24 2.04832 -0.00002 -0.00002 0.00002 0.00000 2.04833 R25 2.84688 -0.00002 0.00008 -0.00001 0.00007 2.84695 R26 2.07967 -0.00001 -0.00012 -0.00001 -0.00013 2.07954 R27 2.08107 0.00003 -0.00010 -0.00003 -0.00013 2.08095 A1 2.14367 -0.00002 0.00074 -0.00021 0.00047 2.14415 A2 2.02175 0.00000 -0.00051 0.00014 -0.00031 2.02144 A3 1.99552 -0.00002 0.01091 0.00284 0.01373 2.00924 A4 2.11773 0.00002 -0.00024 0.00006 -0.00016 2.11756 A5 2.14367 -0.00002 0.00074 -0.00020 0.00047 2.14415 A6 2.11773 0.00002 -0.00023 0.00006 -0.00017 2.11756 A7 2.02175 0.00000 -0.00051 0.00015 -0.00031 2.02144 A8 1.99552 -0.00002 0.01091 0.00283 0.01373 2.00925 A9 2.04672 -0.00005 0.00053 -0.00015 0.00041 2.04713 A10 2.11397 -0.00001 -0.00044 0.00024 -0.00021 2.11376 A11 2.12248 0.00005 -0.00010 -0.00009 -0.00020 2.12228 A12 1.35923 -0.00005 -0.01118 -0.00319 -0.01442 1.34482 A13 2.01865 -0.00002 0.00162 0.00042 0.00203 2.02068 A14 2.02262 0.00001 -0.00011 0.00009 0.00000 2.02262 A15 2.11870 0.00003 -0.00030 0.00009 -0.00025 2.11845 A16 2.14186 -0.00004 0.00041 -0.00018 0.00025 2.14210 A17 2.14186 -0.00004 0.00041 -0.00018 0.00025 2.14210 A18 2.11870 0.00003 -0.00030 0.00008 -0.00025 2.11845 A19 2.02262 0.00001 -0.00011 0.00010 0.00000 2.02262 A20 2.04672 -0.00005 0.00053 -0.00015 0.00041 2.04713 A21 2.11397 -0.00001 -0.00044 0.00024 -0.00021 2.11376 A22 2.12248 0.00005 -0.00009 -0.00010 -0.00020 2.12228 A23 1.35926 -0.00005 -0.01117 -0.00321 -0.01442 1.34484 A24 2.01867 -0.00002 0.00164 0.00039 0.00202 2.02069 A25 2.21580 0.00001 -0.00026 0.00014 -0.00012 2.21568 A26 1.90282 0.00002 0.00020 -0.00018 0.00003 1.90284 A27 2.16449 -0.00003 0.00006 0.00004 0.00010 2.16459 A28 1.90824 -0.00001 -0.00004 0.00005 0.00001 1.90825 A29 2.20309 0.00006 -0.00048 0.00013 -0.00035 2.20275 A30 2.17184 -0.00004 0.00051 -0.00017 0.00033 2.17218 A31 1.90824 -0.00002 -0.00004 0.00005 0.00001 1.90826 A32 2.17185 -0.00004 0.00051 -0.00018 0.00033 2.17218 A33 2.20309 0.00006 -0.00047 0.00013 -0.00035 2.20274 A34 2.21580 0.00001 -0.00026 0.00014 -0.00012 2.21568 A35 1.90282 0.00002 0.00020 -0.00018 0.00003 1.90284 A36 2.16449 -0.00003 0.00006 0.00004 0.00010 2.16459 A37 1.80252 -0.00001 -0.00031 0.00025 -0.00006 1.80246 A38 1.96220 0.00000 -0.00083 -0.00024 -0.00107 1.96113 A39 1.94843 0.00000 0.00046 0.00014 0.00060 1.94903 A40 1.96219 0.00001 -0.00083 -0.00023 -0.00107 1.96112 A41 1.94844 0.00000 0.00048 0.00012 0.00060 1.94904 A42 1.84345 0.00000 0.00099 -0.00003 0.00096 1.84441 A43 0.74293 0.00001 0.00028 0.00027 0.00049 0.74343 A44 2.61055 0.00001 0.01320 0.00267 0.01557 2.62612 A45 0.74294 0.00001 0.00028 0.00027 0.00049 0.74343 A46 2.61053 0.00001 0.01321 0.00266 0.01557 2.62611 A47 0.87379 0.00002 0.00224 0.00093 0.00315 0.87694 A48 2.17908 0.00002 0.01232 0.00242 0.01451 2.19359 A49 2.17911 0.00002 0.01231 0.00243 0.01450 2.19361 D1 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 D2 3.13265 0.00005 -0.00081 0.00026 -0.00055 3.13210 D3 -3.13269 -0.00005 0.00078 -0.00022 0.00056 -3.13212 D4 -0.00005 0.00000 -0.00004 0.00005 0.00001 -0.00003 D5 3.14077 -0.00005 0.00026 -0.00019 0.00009 3.14086 D6 -0.00462 -0.00001 0.00017 -0.00010 0.00008 -0.00454 D7 -0.00913 -0.00001 -0.00045 0.00001 -0.00043 -0.00956 D8 3.12867 0.00003 -0.00054 0.00010 -0.00044 3.12823 D9 2.65076 -0.00005 0.00001 -0.00060 -0.00063 2.65013 D10 -2.24835 -0.00001 0.01167 0.00202 0.01383 -2.23453 D11 0.00922 0.00001 0.00052 -0.00010 0.00041 0.00963 D12 -3.12868 -0.00003 0.00054 -0.00008 0.00045 -3.12822 D13 -3.14074 0.00005 -0.00024 0.00015 -0.00009 -3.14083 D14 0.00456 0.00001 -0.00022 0.00017 -0.00005 0.00450 D15 -2.65076 0.00005 -0.00001 0.00060 0.00063 -2.65013 D16 2.24825 0.00001 -0.01162 -0.00204 -0.01380 2.23444 D17 3.12747 -0.00001 -0.00046 -0.00008 -0.00053 3.12694 D18 -0.00921 -0.00001 -0.00051 0.00009 -0.00042 -0.00963 D19 -0.01784 0.00003 -0.00047 -0.00009 -0.00057 -0.01841 D20 3.12866 0.00003 -0.00053 0.00007 -0.00046 3.12820 D21 1.95129 -0.00002 -0.00503 -0.00144 -0.00646 1.94482 D22 -1.18540 -0.00002 -0.00509 -0.00128 -0.00635 -1.19175 D23 1.64934 -0.00004 0.00384 0.00081 0.00461 1.65396 D24 1.06133 -0.00001 0.00496 0.00122 0.00620 1.06753 D25 -0.84072 -0.00004 -0.00505 -0.00099 -0.00603 -0.84675 D26 -2.54918 0.00000 -0.00105 -0.00065 -0.00174 -2.55092 D27 -3.13719 0.00003 0.00006 -0.00024 -0.00015 -3.13734 D28 1.24394 0.00000 -0.00994 -0.00245 -0.01238 1.23156 D29 3.13635 0.00000 0.00007 -0.00019 -0.00012 3.13623 D30 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00003 D31 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 D32 -3.13631 0.00000 -0.00003 0.00015 0.00012 -3.13619 D33 0.00914 0.00001 0.00046 -0.00003 0.00043 0.00957 D34 -3.12864 -0.00003 0.00055 -0.00012 0.00043 -3.12820 D35 1.18538 0.00002 0.00507 0.00128 0.00634 1.19172 D36 -3.12752 0.00001 0.00042 0.00013 0.00054 -3.12698 D37 0.01789 -0.00003 0.00051 0.00004 0.00055 0.01844 D38 -1.95128 0.00002 0.00503 0.00143 0.00645 -1.94483 D39 -1.64933 0.00003 -0.00383 -0.00083 -0.00462 -1.65395 D40 -1.06132 0.00001 -0.00495 -0.00124 -0.00621 -1.06753 D41 0.84068 0.00003 0.00509 0.00095 0.00603 0.84671 D42 2.54918 0.00000 0.00105 0.00065 0.00173 2.55091 D43 3.13719 -0.00003 -0.00007 0.00024 0.00015 3.13734 D44 -1.24399 0.00000 0.00997 0.00243 0.01239 -1.23161 D45 -3.13820 0.00000 0.00037 -0.00065 -0.00028 -3.13848 D46 -0.00024 0.00000 -0.00055 0.00033 -0.00023 -0.00046 D47 -0.00963 -0.00001 0.00094 -0.00045 0.00049 -0.00914 D48 3.12833 -0.00001 0.00002 0.00052 0.00054 3.12887 D49 0.01486 0.00000 -0.00107 0.00024 -0.00082 0.01404 D50 2.13414 0.00001 -0.00270 -0.00001 -0.00271 2.13143 D51 -2.08089 0.00001 -0.00168 -0.00012 -0.00180 -2.08269 D52 -3.13929 0.00000 -0.00052 0.00044 -0.00008 -3.13937 D53 -1.02001 0.00000 -0.00215 0.00018 -0.00197 -1.02198 D54 1.04814 0.00000 -0.00113 0.00007 -0.00106 1.04709 D55 -0.00025 0.00001 -0.00042 0.00050 0.00009 -0.00016 D56 3.13807 0.00000 -0.00082 0.00086 0.00003 3.13810 D57 -3.13828 0.00001 0.00048 -0.00045 0.00003 -3.13825 D58 0.00003 0.00000 0.00008 -0.00009 -0.00002 0.00002 D59 3.13839 -0.00001 -0.00001 0.00022 0.00021 3.13860 D60 0.01001 -0.00001 -0.00029 -0.00033 -0.00062 0.00939 D61 0.00015 0.00000 0.00040 -0.00014 0.00026 0.00041 D62 -3.12823 0.00000 0.00012 -0.00069 -0.00057 -3.12880 D63 -0.01501 0.00000 0.00081 0.00007 0.00087 -0.01414 D64 -2.13430 0.00000 0.00244 0.00033 0.00276 -2.13154 D65 2.08073 0.00000 0.00141 0.00044 0.00185 2.08258 D66 3.13932 0.00000 0.00054 -0.00046 0.00007 3.13939 D67 1.02003 0.00000 0.00217 -0.00021 0.00196 1.02199 D68 -1.04812 0.00000 0.00114 -0.00009 0.00105 -1.04707 D69 -1.41501 -0.00002 -0.00784 -0.00189 -0.00988 -1.42489 D70 -0.61017 0.00002 0.00948 0.00173 0.01136 -0.59881 D71 -0.47089 0.00002 0.00742 0.00154 0.00903 -0.46187 D72 -1.55436 -0.00002 -0.00576 -0.00170 -0.00753 -1.56188 D73 0.61036 -0.00002 -0.00933 -0.00189 -0.01136 0.59899 D74 1.41520 0.00002 0.00799 0.00174 0.00988 1.42507 D75 1.55448 0.00002 0.00593 0.00154 0.00754 1.56202 D76 0.47101 -0.00002 -0.00725 -0.00170 -0.00902 0.46200 D77 2.73927 -0.00002 -0.00858 -0.00190 -0.01062 2.72865 D78 -2.73907 0.00002 0.00875 0.00173 0.01062 -2.72846 D79 -2.59980 0.00002 0.00668 0.00153 0.00828 -2.59151 D80 2.59993 -0.00002 -0.00650 -0.00171 -0.00827 2.59165 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.040426 0.001800 NO RMS Displacement 0.011243 0.001200 NO Predicted change in Energy=-1.077732D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.483268 0.670660 0.408272 2 1 0 -3.147807 1.259866 1.034294 3 6 0 -2.482815 -0.672326 0.408294 4 1 0 -3.146960 -1.261961 1.034329 5 6 0 -1.565812 -1.445680 -0.472151 6 6 0 -0.643122 -0.672329 -1.340970 7 1 0 0.025295 -1.259067 -1.963250 8 6 0 -0.643576 0.671856 -1.340991 9 1 0 0.024442 1.259029 -1.963290 10 6 0 -1.566760 1.444607 -0.472166 11 8 0 -1.578434 -2.671056 -0.479059 12 8 0 -1.580212 2.669977 -0.479108 13 6 0 2.182390 -1.180531 0.927488 14 6 0 2.917423 -0.733141 -0.113298 15 6 0 2.917065 0.735151 -0.113162 16 6 0 2.181647 1.181994 0.927588 17 1 0 1.995616 -2.213706 1.196865 18 1 0 3.436455 -1.347053 -0.842563 19 1 0 3.435786 1.349451 -0.842321 20 1 0 1.994240 2.215029 1.197061 21 6 0 1.653357 0.000534 1.698771 22 1 0 0.554827 0.000193 1.763675 23 1 0 2.012923 0.000596 2.739603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086590 0.000000 3 C 1.342986 2.137161 0.000000 4 H 2.137161 2.521827 1.086590 0.000000 5 C 2.468960 3.477364 1.488003 2.191635 0.000000 6 C 2.872212 3.955844 2.538581 3.501273 1.484680 7 H 3.954852 5.039729 3.501299 4.364480 2.188566 8 C 2.538580 3.501272 2.872215 3.955846 2.467663 9 H 3.501299 4.364478 3.954855 5.039732 3.473882 10 C 1.488003 2.191634 2.468962 3.477365 2.890287 11 O 3.573954 4.495032 2.366478 2.595413 1.225461 12 O 2.366479 2.595409 3.573956 4.495033 4.115688 13 C 5.046272 5.863271 4.721437 5.331043 4.009777 14 C 5.604477 6.486606 5.425710 6.194630 4.553667 15 C 5.425832 6.194727 5.604606 6.486724 4.998108 16 C 4.721502 5.331091 5.046323 5.863307 4.786167 17 H 5.385336 6.208617 4.801462 5.232431 4.007399 18 H 6.377999 7.326058 6.087500 6.846264 5.016932 19 H 6.087688 6.846415 6.378202 7.326243 5.741582 20 H 4.801598 5.232540 5.385442 6.208694 5.372246 21 C 4.384760 5.007856 4.384745 5.007836 4.143367 22 H 3.393621 3.978476 3.393613 3.978468 3.403906 23 H 5.108798 5.579155 5.108765 5.579104 5.021396 6 7 8 9 10 6 C 0.000000 7 H 1.085484 0.000000 8 C 1.344185 2.136132 0.000000 9 H 2.136134 2.518097 1.085485 0.000000 10 C 2.467660 3.473878 1.484678 2.188564 0.000000 11 O 2.369095 2.601631 3.576583 4.496412 4.115685 12 O 3.576584 4.496412 2.369096 2.601631 1.225463 13 C 3.658919 3.607713 4.069818 4.354858 4.786074 14 C 3.766743 3.473230 4.020194 3.969956 4.997927 15 C 4.020378 3.970147 3.766927 3.473426 4.553778 16 C 4.069912 4.354949 3.659041 3.607859 4.009842 17 H 3.972327 3.844454 4.661814 5.092347 5.372098 18 H 4.164926 3.591615 4.579419 4.437288 5.741317 19 H 4.579709 4.437601 4.165214 3.591938 5.017124 20 H 4.661986 5.092509 3.972551 3.844718 4.007566 21 C 3.868666 4.200902 3.868685 4.200936 4.143364 22 H 3.395024 3.969397 3.395033 3.969414 3.403887 23 H 4.915127 5.258730 4.915162 5.258793 5.021429 11 12 13 14 15 11 O 0.000000 12 O 5.341033 0.000000 13 C 4.282970 5.564360 0.000000 14 C 4.909381 5.651881 1.350432 0.000000 15 C 5.652047 4.909478 2.300552 1.468293 0.000000 16 C 5.564428 4.283045 2.362525 2.300555 1.350433 17 H 3.973880 6.280588 1.083927 2.181359 3.355740 18 H 5.199445 6.437047 2.175659 1.085407 2.266576 19 H 6.437301 5.199611 3.332272 2.266576 1.085407 20 H 6.280700 3.974070 3.411436 3.355743 2.181359 21 C 4.724913 4.724939 1.506541 2.328032 2.328029 22 H 4.088548 4.088547 2.177677 3.105264 3.105293 23 H 5.513197 5.513285 2.169687 3.081482 3.081446 16 17 18 19 20 16 C 0.000000 17 H 3.411436 0.000000 18 H 3.332275 2.643174 0.000000 19 H 2.175657 4.350684 2.696504 0.000000 20 H 1.083927 4.428735 4.350687 2.643172 0.000000 21 C 1.506539 2.296063 3.384347 3.384343 2.296062 22 H 2.177668 2.701572 4.112338 4.112376 2.701566 23 H 2.169693 2.698790 4.083444 4.083397 2.698795 21 22 23 21 C 0.000000 22 H 1.100446 0.000000 23 H 1.101190 1.754559 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.334230 -0.671538 -0.847534 2 1 0 -2.877378 -1.260977 -1.581176 3 6 0 -2.334246 0.671448 -0.847556 4 1 0 -2.877415 1.260850 -1.581211 5 6 0 -1.587672 1.445123 0.181136 6 6 0 -0.832905 0.672095 1.199483 7 1 0 -0.285277 1.259068 1.930128 8 6 0 -0.832889 -0.672090 1.199504 9 1 0 -0.285249 -1.259029 1.930167 10 6 0 -1.587603 -1.445164 0.181156 11 8 0 -1.601742 2.670495 0.185629 12 8 0 -1.601645 -2.670538 0.185683 13 6 0 2.349067 1.181299 -0.533563 14 6 0 2.888609 0.734166 0.620835 15 6 0 2.888791 -0.734127 0.620725 16 6 0 2.349175 -1.181226 -0.533651 17 1 0 2.212518 2.214408 -0.831786 18 1 0 3.270278 1.348258 1.430359 19 1 0 3.270599 -1.348246 1.430163 20 1 0 2.212736 -2.214326 -0.831957 21 6 0 1.965184 0.000050 -1.386176 22 1 0 0.895447 0.000004 -1.644331 23 1 0 2.503151 0.000117 -2.347014 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0412574 0.5993645 0.4634667 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 710.6777239506 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= 215 RedAO= T EigKep= 5.83D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Trans_states_complab\exo_reactants_B3LYP_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000002 -0.001639 0.000002 Ang= -0.19 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. 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) = -575.554403402 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0094 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 0.000047078 0.000357995 -0.000202036 2 1 0.000025250 -0.000051928 0.000097895 3 6 0.000044008 -0.000357465 -0.000206256 4 1 0.000024827 0.000051625 0.000097886 5 6 -0.000072004 -0.000173382 0.000005152 6 6 -0.000024582 0.000158618 0.000082458 7 1 0.000021395 0.000029936 -0.000020410 8 6 -0.000021276 -0.000157905 0.000085401 9 1 0.000021806 -0.000030439 -0.000019558 10 6 -0.000080198 0.000176904 -0.000002419 11 8 0.000016440 0.000048293 0.000069035 12 8 0.000018635 -0.000051937 0.000071057 13 6 -0.000034495 0.000059962 -0.000017897 14 6 -0.000000359 -0.000152837 0.000016264 15 6 -0.000024082 0.000153902 -0.000001249 16 6 -0.000019453 -0.000059912 -0.000008761 17 1 -0.000003148 0.000028545 0.000025849 18 1 0.000031726 0.000073970 -0.000026934 19 1 0.000030428 -0.000074121 -0.000027972 20 1 -0.000000994 -0.000028854 0.000027162 21 6 0.000045079 -0.000000808 -0.000014053 22 1 -0.000031144 -0.000001990 -0.000070169 23 1 -0.000014933 0.000001827 0.000039555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000357995 RMS 0.000094096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000239491 RMS 0.000040281 Search for a local minimum. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 DE= -4.34D-06 DEPred=-1.08D-06 R= 4.03D+00 TightC=F SS= 1.41D+00 RLast= 7.33D-02 DXNew= 1.3224D+00 2.1989D-01 Trust test= 4.03D+00 RLast= 7.33D-02 DXMaxT set to 7.86D-01 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00026 0.00066 0.00230 0.00501 0.00653 Eigenvalues --- 0.01151 0.01246 0.01318 0.01487 0.01511 Eigenvalues --- 0.01688 0.01839 0.01899 0.02087 0.02139 Eigenvalues --- 0.02179 0.02496 0.02772 0.03334 0.03467 Eigenvalues --- 0.03898 0.04998 0.05175 0.07043 0.07654 Eigenvalues --- 0.07943 0.09263 0.09451 0.09657 0.15426 Eigenvalues --- 0.15933 0.15998 0.16000 0.16000 0.16239 Eigenvalues --- 0.17165 0.18561 0.19939 0.21951 0.22003 Eigenvalues --- 0.28172 0.28759 0.29719 0.30110 0.30469 Eigenvalues --- 0.30532 0.33176 0.33622 0.34164 0.34436 Eigenvalues --- 0.34459 0.34486 0.34796 0.36658 0.36785 Eigenvalues --- 0.36801 0.39263 0.49614 0.53084 0.55766 Eigenvalues --- 0.56401 0.96848 1.00296 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-4.88420088D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.71238 -3.38770 -0.36231 6.01972 -3.98209 Iteration 1 RMS(Cart)= 0.00928071 RMS(Int)= 0.00008208 Iteration 2 RMS(Cart)= 0.00020868 RMS(Int)= 0.00004647 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05336 0.00001 0.00002 0.00001 0.00003 2.05339 R2 2.53788 0.00024 -0.00026 0.00064 0.00026 2.53814 R3 2.81192 -0.00009 -0.00013 -0.00008 -0.00022 2.81170 R4 6.41302 0.00000 -0.00674 0.00191 -0.00481 6.40820 R5 2.05336 0.00001 0.00002 0.00001 0.00003 2.05339 R6 2.81192 -0.00009 -0.00013 -0.00008 -0.00022 2.81170 R7 6.41300 0.00000 -0.00674 0.00192 -0.00481 6.40819 R8 2.80564 0.00003 0.00007 0.00004 0.00008 2.80572 R9 2.31578 -0.00005 -0.00004 0.00001 -0.00003 2.31575 R10 6.43245 -0.00002 -0.03449 -0.00018 -0.03464 6.39781 R11 2.05127 0.00001 0.00001 -0.00002 -0.00001 2.05126 R12 2.54014 -0.00006 -0.00008 0.00009 -0.00007 2.54007 R13 2.05127 0.00001 0.00002 -0.00003 -0.00001 2.05126 R14 2.80564 0.00003 0.00007 0.00004 0.00008 2.80572 R15 2.31579 -0.00005 -0.00003 0.00000 -0.00003 2.31576 R16 6.43241 -0.00002 -0.03449 -0.00017 -0.03462 6.39780 R17 2.55195 0.00001 0.00003 0.00002 0.00005 2.55199 R18 2.04832 -0.00002 -0.00002 -0.00003 -0.00005 2.04828 R19 2.84695 -0.00004 -0.00004 -0.00006 -0.00011 2.84685 R20 2.77467 0.00004 0.00015 -0.00006 0.00009 2.77476 R21 2.05112 -0.00001 -0.00006 0.00003 -0.00003 2.05110 R22 2.55195 0.00001 0.00003 0.00002 0.00004 2.55199 R23 2.05112 -0.00001 -0.00006 0.00003 -0.00003 2.05110 R24 2.04833 -0.00002 -0.00002 -0.00003 -0.00005 2.04827 R25 2.84695 -0.00003 -0.00005 -0.00006 -0.00010 2.84684 R26 2.07954 0.00001 -0.00013 0.00011 -0.00003 2.07952 R27 2.08095 0.00003 0.00001 -0.00001 0.00000 2.08094 A1 2.14415 -0.00002 -0.00031 -0.00016 -0.00048 2.14367 A2 2.02144 0.00001 0.00020 0.00009 0.00028 2.02172 A3 2.00924 -0.00002 0.00907 0.00099 0.01008 2.01932 A4 2.11756 0.00002 0.00013 0.00007 0.00021 2.11777 A5 2.14415 -0.00002 -0.00032 -0.00016 -0.00048 2.14367 A6 2.11756 0.00002 0.00013 0.00007 0.00021 2.11777 A7 2.02144 0.00001 0.00020 0.00009 0.00028 2.02172 A8 2.00925 -0.00002 0.00907 0.00099 0.01007 2.01932 A9 2.04713 -0.00007 -0.00018 -0.00022 -0.00042 2.04671 A10 2.11376 0.00000 -0.00004 0.00014 0.00018 2.11394 A11 2.12228 0.00007 0.00022 0.00008 0.00025 2.12253 A12 1.34482 -0.00007 -0.01042 -0.00100 -0.01141 1.33340 A13 2.02068 -0.00002 0.00057 0.00010 0.00068 2.02136 A14 2.02262 0.00002 0.00021 0.00001 0.00022 2.02284 A15 2.11845 0.00005 0.00005 0.00016 0.00022 2.11867 A16 2.14210 -0.00007 -0.00027 -0.00016 -0.00044 2.14167 A17 2.14210 -0.00007 -0.00027 -0.00017 -0.00044 2.14167 A18 2.11845 0.00005 0.00005 0.00016 0.00022 2.11867 A19 2.02262 0.00002 0.00021 0.00001 0.00022 2.02284 A20 2.04713 -0.00007 -0.00018 -0.00023 -0.00042 2.04671 A21 2.11376 0.00000 -0.00003 0.00014 0.00018 2.11394 A22 2.12228 0.00007 0.00021 0.00008 0.00025 2.12253 A23 1.34484 -0.00007 -0.01043 -0.00100 -0.01142 1.33341 A24 2.02069 -0.00002 0.00057 0.00010 0.00068 2.02137 A25 2.21568 0.00002 0.00013 0.00000 0.00013 2.21581 A26 1.90284 0.00003 -0.00007 0.00017 0.00010 1.90295 A27 2.16459 -0.00004 -0.00006 -0.00017 -0.00023 2.16436 A28 1.90825 -0.00002 0.00000 -0.00007 -0.00007 1.90818 A29 2.20275 0.00010 0.00023 0.00028 0.00051 2.20325 A30 2.17218 -0.00007 -0.00023 -0.00020 -0.00043 2.17175 A31 1.90826 -0.00002 0.00000 -0.00008 -0.00008 1.90818 A32 2.17218 -0.00007 -0.00023 -0.00020 -0.00043 2.17175 A33 2.20274 0.00010 0.00023 0.00028 0.00051 2.20325 A34 2.21568 0.00002 0.00014 -0.00001 0.00013 2.21581 A35 1.90284 0.00003 -0.00007 0.00017 0.00011 1.90295 A36 2.16459 -0.00004 -0.00006 -0.00017 -0.00023 2.16436 A37 1.80246 -0.00001 0.00014 -0.00018 -0.00005 1.80241 A38 1.96113 0.00001 -0.00055 -0.00022 -0.00077 1.96036 A39 1.94903 0.00001 0.00018 0.00040 0.00058 1.94961 A40 1.96112 0.00001 -0.00056 -0.00021 -0.00077 1.96035 A41 1.94904 0.00001 0.00018 0.00040 0.00058 1.94962 A42 1.84441 -0.00002 0.00057 -0.00016 0.00041 1.84482 A43 0.74343 0.00003 0.00247 -0.00001 0.00246 0.74588 A44 2.62612 -0.00003 0.01321 0.00165 0.01467 2.64079 A45 0.74343 0.00003 0.00247 -0.00001 0.00246 0.74589 A46 2.62611 -0.00003 0.01321 0.00165 0.01467 2.64078 A47 0.87694 0.00004 0.00505 0.00018 0.00526 0.88220 A48 2.19359 -0.00001 0.01117 0.00163 0.01261 2.20620 A49 2.19361 -0.00001 0.01116 0.00163 0.01261 2.20622 D1 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13210 0.00006 0.00255 -0.00029 0.00227 3.13437 D3 -3.13212 -0.00006 -0.00255 0.00030 -0.00226 -3.13439 D4 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D5 3.14086 -0.00006 -0.00114 0.00018 -0.00095 3.13990 D6 -0.00454 -0.00001 -0.00003 0.00027 0.00023 -0.00430 D7 -0.00956 -0.00001 0.00123 -0.00010 0.00115 -0.00841 D8 3.12823 0.00004 0.00234 -0.00001 0.00234 3.13057 D9 2.65013 -0.00008 -0.00164 -0.00036 -0.00207 2.64806 D10 -2.23453 -0.00002 0.01231 0.00132 0.01369 -2.22084 D11 0.00963 0.00001 -0.00124 0.00007 -0.00118 0.00845 D12 -3.12822 -0.00004 -0.00234 0.00001 -0.00234 -3.13056 D13 -3.14083 0.00006 0.00114 -0.00019 0.00094 -3.13989 D14 0.00450 0.00001 0.00003 -0.00026 -0.00022 0.00428 D15 -2.65013 0.00008 0.00164 0.00036 0.00207 -2.64806 D16 2.23444 0.00002 -0.01229 -0.00133 -0.01368 2.22077 D17 3.12694 -0.00001 0.00044 -0.00003 0.00042 3.12737 D18 -0.00963 -0.00001 0.00124 -0.00008 0.00118 -0.00845 D19 -0.01841 0.00004 0.00155 0.00004 0.00159 -0.01682 D20 3.12820 0.00004 0.00235 -0.00001 0.00235 3.13055 D21 1.94482 -0.00002 -0.00368 -0.00041 -0.00409 1.94073 D22 -1.19175 -0.00001 -0.00288 -0.00046 -0.00334 -1.19509 D23 1.65396 -0.00008 0.00297 0.00000 0.00302 1.65698 D24 1.06753 -0.00003 0.00415 0.00024 0.00444 1.07197 D25 -0.84675 -0.00004 -0.00668 -0.00108 -0.00771 -0.85446 D26 -2.55092 -0.00003 -0.00122 -0.00033 -0.00152 -2.55244 D27 -3.13734 0.00002 -0.00004 -0.00010 -0.00010 -3.13745 D28 1.23156 0.00001 -0.01087 -0.00142 -0.01225 1.21931 D29 3.13623 -0.00001 -0.00085 0.00005 -0.00080 3.13543 D30 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00002 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 -3.13619 0.00000 0.00085 -0.00006 0.00079 -3.13540 D33 0.00957 0.00001 -0.00123 0.00010 -0.00115 0.00842 D34 -3.12820 -0.00004 -0.00235 0.00001 -0.00235 -3.13055 D35 1.19172 0.00002 0.00289 0.00047 0.00335 1.19507 D36 -3.12698 0.00001 -0.00044 0.00004 -0.00041 -3.12739 D37 0.01844 -0.00004 -0.00155 -0.00005 -0.00161 0.01683 D38 -1.94483 0.00002 0.00368 0.00041 0.00409 -1.94073 D39 -1.65395 0.00008 -0.00297 0.00000 -0.00303 -1.65698 D40 -1.06753 0.00003 -0.00415 -0.00024 -0.00444 -1.07197 D41 0.84671 0.00004 0.00668 0.00108 0.00771 0.85442 D42 2.55091 0.00003 0.00122 0.00033 0.00152 2.55243 D43 3.13734 -0.00002 0.00004 0.00010 0.00010 3.13744 D44 -1.23161 -0.00001 0.01088 0.00141 0.01226 -1.21935 D45 -3.13848 0.00000 -0.00021 0.00053 0.00032 -3.13816 D46 -0.00046 0.00000 -0.00006 0.00001 -0.00005 -0.00052 D47 -0.00914 -0.00001 0.00023 0.00014 0.00037 -0.00877 D48 3.12887 -0.00001 0.00038 -0.00039 -0.00001 3.12887 D49 0.01404 0.00001 -0.00022 -0.00027 -0.00049 0.01355 D50 2.13143 0.00001 -0.00109 -0.00075 -0.00185 2.12959 D51 -2.08269 0.00000 -0.00061 -0.00083 -0.00144 -2.08413 D52 -3.13937 0.00000 0.00021 -0.00065 -0.00044 -3.13981 D53 -1.02198 0.00000 -0.00067 -0.00113 -0.00180 -1.02378 D54 1.04709 -0.00001 -0.00019 -0.00121 -0.00139 1.04569 D55 -0.00016 0.00001 -0.00015 0.00007 -0.00008 -0.00024 D56 3.13810 0.00000 0.00017 -0.00052 -0.00034 3.13776 D57 -3.13825 0.00001 -0.00030 0.00058 0.00028 -3.13797 D58 0.00002 0.00000 0.00003 -0.00001 0.00002 0.00004 D59 3.13860 -0.00001 0.00034 -0.00058 -0.00025 3.13835 D60 0.00939 0.00000 0.00000 -0.00025 -0.00024 0.00915 D61 0.00041 0.00000 0.00000 0.00002 0.00002 0.00043 D62 -3.12880 0.00001 -0.00033 0.00036 0.00003 -3.12878 D63 -0.01414 0.00000 0.00013 0.00031 0.00044 -0.01370 D64 -2.13154 -0.00001 0.00099 0.00080 0.00180 -2.12975 D65 2.08258 0.00001 0.00051 0.00088 0.00139 2.08397 D66 3.13939 0.00000 -0.00020 0.00064 0.00044 3.13983 D67 1.02199 0.00000 0.00067 0.00113 0.00180 1.02379 D68 -1.04707 0.00001 0.00019 0.00120 0.00139 -1.04568 D69 -1.42489 -0.00002 -0.01044 -0.00102 -0.01159 -1.43648 D70 -0.59881 0.00002 0.01101 0.00149 0.01264 -0.58617 D71 -0.46187 0.00002 0.00858 0.00107 0.00967 -0.45219 D72 -1.56188 -0.00002 -0.00800 -0.00060 -0.00862 -1.57051 D73 0.59899 -0.00002 -0.01099 -0.00154 -0.01266 0.58633 D74 1.42507 0.00002 0.01046 0.00097 0.01157 1.43664 D75 1.56202 0.00002 0.00803 0.00055 0.00860 1.57062 D76 0.46200 -0.00002 -0.00855 -0.00112 -0.00969 0.45231 D77 2.72865 -0.00002 -0.01071 -0.00128 -0.01213 2.71652 D78 -2.72846 0.00002 0.01074 0.00123 0.01210 -2.71635 D79 -2.59151 0.00002 0.00831 0.00081 0.00914 -2.58237 D80 2.59165 -0.00002 -0.00827 -0.00086 -0.00916 2.58250 Item Value Threshold Converged? Maximum Force 0.000239 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.041907 0.001800 NO RMS Displacement 0.009283 0.001200 NO Predicted change in Energy=-9.260431D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.493501 0.670725 0.407042 2 1 0 -3.161584 1.259501 1.029714 3 6 0 -2.493048 -0.672399 0.407060 4 1 0 -3.160737 -1.261609 1.029745 5 6 0 -1.569567 -1.445960 -0.466208 6 6 0 -0.641447 -0.672309 -1.329026 7 1 0 0.031610 -1.258644 -1.946660 8 6 0 -0.641899 0.671840 -1.329042 9 1 0 0.030760 1.258614 -1.946692 10 6 0 -1.570525 1.444885 -0.466226 11 8 0 -1.580493 -2.671345 -0.471391 12 8 0 -1.582280 2.670263 -0.471437 13 6 0 2.185369 -1.180465 0.920178 14 6 0 2.928349 -0.733162 -0.115021 15 6 0 2.928033 0.735177 -0.114858 16 6 0 2.184613 1.181929 0.920262 17 1 0 1.996627 -2.213546 1.188432 18 1 0 3.453310 -1.346678 -0.840343 19 1 0 3.452703 1.349083 -0.840062 20 1 0 1.995223 2.214870 1.188599 21 6 0 1.650090 0.000534 1.687131 22 1 0 0.551002 0.000189 1.741499 23 1 0 2.000091 0.000599 2.731217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086606 0.000000 3 C 1.343124 2.137025 0.000000 4 H 2.137025 2.521110 1.086606 0.000000 5 C 2.469124 3.477329 1.487888 2.191731 0.000000 6 C 2.871894 3.955583 2.538193 3.501129 1.484722 7 H 3.954563 5.039479 3.501083 4.364640 2.188743 8 C 2.538192 3.501127 2.871895 3.955585 2.467819 9 H 3.501082 4.364637 3.954563 5.039480 3.473845 10 C 1.487887 2.191729 2.469124 3.477329 2.890845 11 O 3.574165 4.494965 2.366477 2.595754 1.225445 12 O 2.366475 2.595748 3.574164 4.494963 4.116246 13 C 5.057869 5.878379 4.733815 5.347845 4.011496 14 C 5.624936 6.509102 5.446816 6.218257 4.567567 15 C 5.446977 6.218392 5.625103 6.509254 5.010909 16 C 4.733864 5.347880 5.057907 5.878404 4.787689 17 H 5.393592 6.220481 4.810702 5.246882 4.005591 18 H 6.402378 7.351606 6.113088 6.873870 5.037771 19 H 6.113328 6.874073 6.402629 7.351835 5.759794 20 H 4.810806 5.246964 5.393672 6.220536 5.371014 21 C 4.388295 5.016912 4.388282 5.016894 4.134659 22 H 3.391076 3.984445 3.391068 3.984437 3.385577 23 H 5.103257 5.578785 5.103228 5.578739 5.005849 6 7 8 9 10 6 C 0.000000 7 H 1.085480 0.000000 8 C 1.344149 2.135846 0.000000 9 H 2.135846 2.517258 1.085480 0.000000 10 C 2.467817 3.473844 1.484721 2.188742 0.000000 11 O 2.369281 2.602118 3.576788 4.496357 4.116246 12 O 3.576788 4.496358 2.369281 2.602120 1.225445 13 C 3.648017 3.586579 4.059984 4.337094 4.787621 14 C 3.771068 3.467295 4.024246 3.964620 5.010699 15 C 4.024476 3.964857 3.771295 3.467534 4.567731 16 C 4.060062 4.337172 3.648113 3.586696 4.011552 17 H 3.958843 3.821247 4.650263 5.074399 5.370901 18 H 4.178590 3.597182 4.591730 4.441329 5.759488 19 H 4.592076 4.441697 4.178938 3.597569 5.038030 20 H 4.650404 5.074537 3.959024 3.821464 4.005731 21 C 3.847215 4.172463 3.847229 4.172489 4.134665 22 H 3.361891 3.931532 3.361897 3.931544 3.385569 23 H 4.890409 5.229068 4.890438 5.229120 5.005887 11 12 13 14 15 11 O 0.000000 12 O 5.341608 0.000000 13 C 4.282628 5.564160 0.000000 14 C 4.920692 5.661811 1.350457 0.000000 15 C 5.662006 4.920836 2.300550 1.468339 0.000000 16 C 5.564211 4.282691 2.362394 2.300549 1.350456 17 H 3.969934 6.278163 1.083901 2.181429 3.355749 18 H 5.218241 6.452060 2.175945 1.085393 2.266356 19 H 6.452350 5.218472 3.332144 2.266357 1.085394 20 H 6.278248 3.970092 3.411232 3.355747 2.181427 21 C 4.715381 4.715410 1.506486 2.328091 2.328090 22 H 4.071516 4.071520 2.177078 3.104230 3.104278 23 H 5.496960 5.497043 2.170047 3.082392 3.082340 16 17 18 19 20 16 C 0.000000 17 H 3.411232 0.000000 18 H 3.332143 2.643731 0.000000 19 H 2.175944 4.350548 2.695761 0.000000 20 H 1.083900 4.428416 4.350546 2.643729 0.000000 21 C 1.506485 2.295852 3.384480 3.384479 2.295851 22 H 2.177068 2.701173 4.111368 4.111428 2.701163 23 H 2.170057 2.698636 4.084488 4.084424 2.698646 21 22 23 21 C 0.000000 22 H 1.100432 0.000000 23 H 1.101189 1.754822 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.348244 -0.671605 -0.836149 2 1 0 -2.898766 -1.260615 -1.564645 3 6 0 -2.348261 0.671519 -0.836168 4 1 0 -2.898802 1.260494 -1.564678 5 6 0 -1.589434 1.445403 0.183192 6 6 0 -0.823698 0.672077 1.193150 7 1 0 -0.267408 1.258649 1.917540 8 6 0 -0.823681 -0.672072 1.193167 9 1 0 -0.267377 -1.258610 1.917574 10 6 0 -1.589377 -1.445442 0.183215 11 8 0 -1.601515 2.670784 0.186341 12 8 0 -1.601430 -2.670824 0.186394 13 6 0 2.348389 1.181232 -0.535043 14 6 0 2.901924 0.734189 0.612776 15 6 0 2.902150 -0.734151 0.612647 16 6 0 2.348478 -1.181162 -0.535116 17 1 0 2.208363 2.214247 -0.831881 18 1 0 3.293761 1.347888 1.417708 19 1 0 3.294146 -1.347872 1.417485 20 1 0 2.208546 -2.214169 -0.832027 21 6 0 1.953763 0.000046 -1.382727 22 1 0 0.880507 0.000004 -1.625771 23 1 0 2.478531 0.000106 -2.350837 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0442122 0.5983127 0.4622054 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 710.6626576577 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= 215 RedAO= T EigKep= 5.82D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Trans_states_complab\exo_reactants_B3LYP_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.001645 0.000000 Ang= 0.19 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. 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) = -575.554406896 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0094 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 0.000015411 0.000212524 -0.000088884 2 1 0.000008713 -0.000035926 0.000048513 3 6 0.000013376 -0.000213102 -0.000091276 4 1 0.000008743 0.000035992 0.000048174 5 6 -0.000022402 -0.000091654 -0.000001974 6 6 -0.000004832 0.000039952 0.000025120 7 1 0.000009836 0.000016641 -0.000009769 8 6 -0.000003430 -0.000040096 0.000026937 9 1 0.000010638 -0.000016334 -0.000009569 10 6 -0.000027203 0.000092428 -0.000006671 11 8 -0.000002598 0.000035781 0.000033963 12 8 -0.000001135 -0.000035889 0.000035021 13 6 -0.000016294 0.000016952 -0.000023727 14 6 0.000006186 -0.000081399 0.000042099 15 6 -0.000029685 0.000081115 0.000015648 16 6 0.000004339 -0.000016692 -0.000008509 17 1 -0.000007226 0.000002701 0.000011654 18 1 0.000011584 0.000030998 -0.000017334 19 1 0.000009931 -0.000031258 -0.000018454 20 1 -0.000004109 -0.000002418 0.000014116 21 6 0.000046035 -0.000000352 -0.000045396 22 1 -0.000012712 -0.000002657 0.000010621 23 1 -0.000013168 0.000002693 0.000009700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213102 RMS 0.000049484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141794 RMS 0.000019780 Search for a local minimum. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 DE= -3.49D-06 DEPred=-9.26D-07 R= 3.77D+00 TightC=F SS= 1.41D+00 RLast= 7.80D-02 DXNew= 1.3224D+00 2.3386D-01 Trust test= 3.77D+00 RLast= 7.80D-02 DXMaxT set to 7.86D-01 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00027 0.00075 0.00230 0.00489 0.00641 Eigenvalues --- 0.01147 0.01246 0.01330 0.01486 0.01510 Eigenvalues --- 0.01689 0.01839 0.01900 0.01982 0.02086 Eigenvalues --- 0.02141 0.02399 0.02822 0.03331 0.03377 Eigenvalues --- 0.03898 0.04996 0.05173 0.07015 0.07207 Eigenvalues --- 0.07640 0.09188 0.09423 0.09652 0.15358 Eigenvalues --- 0.15924 0.15998 0.16000 0.16000 0.16167 Eigenvalues --- 0.17124 0.17818 0.18685 0.19858 0.21999 Eigenvalues --- 0.28185 0.28538 0.28981 0.29963 0.30110 Eigenvalues --- 0.30531 0.33100 0.33607 0.34111 0.34436 Eigenvalues --- 0.34459 0.34473 0.34763 0.36658 0.36785 Eigenvalues --- 0.36795 0.39213 0.49614 0.51182 0.53111 Eigenvalues --- 0.55888 0.96437 1.00295 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.29617678D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35248 -0.50330 -0.28129 0.37575 0.05636 Iteration 1 RMS(Cart)= 0.00162623 RMS(Int)= 0.00004050 Iteration 2 RMS(Cart)= 0.00000189 RMS(Int)= 0.00004049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05339 0.00000 0.00002 0.00000 0.00002 2.05341 R2 2.53814 0.00014 0.00022 0.00010 0.00046 2.53860 R3 2.81170 -0.00003 -0.00015 0.00000 -0.00014 2.81156 R4 6.40820 0.00000 -0.00838 -0.00127 -0.00966 6.39854 R5 2.05339 0.00000 0.00002 0.00000 0.00002 2.05341 R6 2.81170 -0.00003 -0.00015 0.00000 -0.00014 2.81156 R7 6.40819 0.00000 -0.00837 -0.00127 -0.00966 6.39853 R8 2.80572 0.00002 0.00003 0.00007 0.00010 2.80582 R9 2.31575 -0.00004 -0.00004 -0.00002 -0.00006 2.31569 R10 6.39781 0.00000 -0.00748 0.00031 -0.00719 6.39063 R11 2.05126 0.00000 0.00001 0.00001 0.00002 2.05128 R12 2.54007 0.00000 -0.00007 0.00006 0.00000 2.54007 R13 2.05126 0.00000 0.00001 0.00001 0.00003 2.05128 R14 2.80572 0.00002 0.00003 0.00007 0.00011 2.80582 R15 2.31576 -0.00004 -0.00004 -0.00002 -0.00006 2.31569 R16 6.39780 0.00000 -0.00745 0.00030 -0.00716 6.39064 R17 2.55199 -0.00001 0.00000 -0.00003 -0.00003 2.55196 R18 2.04828 0.00000 -0.00002 0.00002 -0.00001 2.04827 R19 2.84685 -0.00001 -0.00008 0.00001 -0.00007 2.84678 R20 2.77476 0.00003 0.00009 0.00008 0.00017 2.77493 R21 2.05110 0.00000 -0.00001 -0.00001 -0.00002 2.05108 R22 2.55199 -0.00001 0.00000 -0.00003 -0.00003 2.55196 R23 2.05110 0.00000 -0.00001 -0.00001 -0.00002 2.05108 R24 2.04827 0.00000 -0.00002 0.00002 0.00000 2.04827 R25 2.84684 -0.00001 -0.00008 0.00001 -0.00007 2.84678 R26 2.07952 0.00001 0.00003 0.00001 0.00003 2.07955 R27 2.08094 0.00001 0.00006 -0.00003 0.00003 2.08097 A1 2.14367 -0.00002 -0.00044 -0.00011 -0.00051 2.14316 A2 2.02172 0.00001 0.00028 0.00012 0.00035 2.02207 A3 2.01932 -0.00001 -0.00085 -0.00061 -0.00144 2.01789 A4 2.11777 0.00000 0.00017 0.00000 0.00016 2.11794 A5 2.14367 -0.00002 -0.00044 -0.00011 -0.00050 2.14316 A6 2.11777 0.00000 0.00017 0.00000 0.00016 2.11794 A7 2.02172 0.00001 0.00027 0.00012 0.00035 2.02207 A8 2.01932 -0.00001 -0.00085 -0.00061 -0.00144 2.01788 A9 2.04671 -0.00002 -0.00035 0.00001 -0.00036 2.04635 A10 2.11394 -0.00001 0.00014 -0.00008 0.00009 2.11402 A11 2.12253 0.00003 0.00022 0.00007 0.00028 2.12281 A12 1.33340 -0.00003 0.00043 0.00054 0.00100 1.33441 A13 2.02136 0.00000 -0.00054 0.00002 -0.00051 2.02084 A14 2.02284 0.00001 0.00011 0.00003 0.00013 2.02297 A15 2.11867 0.00002 0.00019 -0.00001 0.00021 2.11887 A16 2.14167 -0.00003 -0.00030 -0.00002 -0.00034 2.14133 A17 2.14167 -0.00003 -0.00031 -0.00002 -0.00034 2.14132 A18 2.11867 0.00002 0.00019 -0.00001 0.00021 2.11887 A19 2.02284 0.00001 0.00011 0.00003 0.00013 2.02297 A20 2.04671 -0.00003 -0.00035 0.00001 -0.00037 2.04635 A21 2.11394 -0.00001 0.00014 -0.00007 0.00009 2.11402 A22 2.12253 0.00003 0.00021 0.00007 0.00028 2.12281 A23 1.33341 -0.00003 0.00042 0.00054 0.00099 1.33441 A24 2.02137 0.00000 -0.00055 0.00002 -0.00052 2.02085 A25 2.21581 0.00001 0.00012 0.00005 0.00017 2.21598 A26 1.90295 0.00000 0.00002 -0.00007 -0.00005 1.90290 A27 2.16436 -0.00001 -0.00015 0.00002 -0.00012 2.16424 A28 1.90818 0.00000 -0.00004 0.00003 -0.00001 1.90817 A29 2.20325 0.00004 0.00038 0.00001 0.00038 2.20363 A30 2.17175 -0.00004 -0.00034 -0.00003 -0.00037 2.17137 A31 1.90818 0.00000 -0.00004 0.00003 -0.00001 1.90817 A32 2.17175 -0.00004 -0.00034 -0.00003 -0.00037 2.17137 A33 2.20325 0.00004 0.00038 0.00001 0.00038 2.20363 A34 2.21581 0.00002 0.00012 0.00005 0.00017 2.21598 A35 1.90295 0.00000 0.00002 -0.00008 -0.00005 1.90290 A36 2.16436 -0.00001 -0.00015 0.00002 -0.00012 2.16424 A37 1.80241 0.00001 0.00002 0.00010 0.00012 1.80253 A38 1.96036 0.00000 0.00015 -0.00016 -0.00001 1.96035 A39 1.94961 0.00000 -0.00005 0.00011 0.00006 1.94966 A40 1.96035 0.00000 0.00015 -0.00015 0.00000 1.96035 A41 1.94962 0.00000 -0.00005 0.00010 0.00004 1.94966 A42 1.84482 -0.00001 -0.00020 0.00001 -0.00019 1.84463 A43 0.74588 0.00002 0.00099 0.00007 0.00111 0.74700 A44 2.64079 -0.00002 0.00034 0.00034 0.00089 2.64168 A45 0.74589 0.00002 0.00099 0.00007 0.00111 0.74700 A46 2.64078 -0.00002 0.00034 0.00034 0.00088 2.64166 A47 0.88220 0.00002 0.00125 -0.00003 0.00125 0.88345 A48 2.20620 -0.00001 -0.00020 0.00026 0.00022 2.20642 A49 2.20622 -0.00001 -0.00020 0.00026 0.00022 2.20644 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13437 0.00003 0.00143 0.00013 0.00156 3.13593 D3 -3.13439 -0.00003 -0.00141 -0.00013 -0.00154 -3.13593 D4 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 D5 3.13990 -0.00003 -0.00057 -0.00017 -0.00074 3.13916 D6 -0.00430 -0.00001 0.00005 -0.00015 -0.00010 -0.00441 D7 -0.00841 0.00000 0.00075 -0.00005 0.00070 -0.00772 D8 3.13057 0.00002 0.00137 -0.00004 0.00133 3.13190 D9 2.64806 -0.00004 -0.00074 -0.00010 -0.00083 2.64723 D10 -2.22084 -0.00002 0.00060 0.00023 0.00074 -2.22010 D11 0.00845 0.00000 -0.00078 0.00005 -0.00073 0.00772 D12 -3.13056 -0.00002 -0.00136 0.00004 -0.00133 -3.13190 D13 -3.13989 0.00003 0.00055 0.00017 0.00073 -3.13916 D14 0.00428 0.00001 -0.00003 0.00015 0.00013 0.00441 D15 -2.64806 0.00004 0.00074 0.00010 0.00082 -2.64723 D16 2.22077 0.00002 -0.00060 -0.00024 -0.00076 2.22001 D17 3.12737 -0.00001 0.00044 -0.00002 0.00042 3.12779 D18 -0.00845 0.00000 0.00078 -0.00005 0.00073 -0.00772 D19 -0.01682 0.00001 0.00103 -0.00001 0.00103 -0.01579 D20 3.13055 0.00002 0.00137 -0.00004 0.00133 3.13188 D21 1.94073 -0.00001 0.00068 0.00032 0.00099 1.94172 D22 -1.19509 0.00000 0.00102 0.00029 0.00130 -1.19380 D23 1.65698 -0.00003 -0.00043 -0.00013 -0.00052 1.65646 D24 1.07197 -0.00001 -0.00041 -0.00021 -0.00063 1.07135 D25 -0.85446 -0.00001 -0.00100 -0.00040 -0.00140 -0.85586 D26 -2.55244 -0.00001 0.00001 0.00017 0.00022 -2.55222 D27 -3.13745 0.00001 0.00003 0.00009 0.00011 -3.13733 D28 1.21931 0.00001 -0.00056 -0.00010 -0.00066 1.21864 D29 3.13543 0.00000 -0.00036 0.00003 -0.00033 3.13509 D30 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 -3.13540 0.00000 0.00035 -0.00003 0.00031 -3.13509 D33 0.00842 0.00000 -0.00075 0.00005 -0.00070 0.00772 D34 -3.13055 -0.00002 -0.00137 0.00004 -0.00134 -3.13188 D35 1.19507 0.00000 -0.00100 -0.00029 -0.00128 1.19379 D36 -3.12739 0.00001 -0.00042 0.00002 -0.00040 -3.12779 D37 0.01683 -0.00001 -0.00105 0.00001 -0.00104 0.01579 D38 -1.94073 0.00001 -0.00068 -0.00032 -0.00099 -1.94172 D39 -1.65698 0.00003 0.00042 0.00013 0.00051 -1.65646 D40 -1.07197 0.00001 0.00040 0.00021 0.00062 -1.07135 D41 0.85442 0.00001 0.00098 0.00040 0.00139 0.85581 D42 2.55243 0.00001 -0.00001 -0.00017 -0.00022 2.55222 D43 3.13744 -0.00001 -0.00003 -0.00009 -0.00011 3.13733 D44 -1.21935 -0.00001 0.00055 0.00010 0.00066 -1.21869 D45 -3.13816 0.00000 0.00016 -0.00025 -0.00009 -3.13824 D46 -0.00052 0.00000 0.00010 0.00009 0.00019 -0.00032 D47 -0.00877 -0.00001 -0.00021 -0.00009 -0.00030 -0.00908 D48 3.12887 0.00000 -0.00027 0.00025 -0.00002 3.12885 D49 0.01355 0.00001 0.00024 0.00000 0.00024 0.01379 D50 2.12959 0.00001 0.00051 -0.00021 0.00030 2.12989 D51 -2.08413 0.00000 0.00031 -0.00023 0.00009 -2.08405 D52 -3.13981 0.00000 -0.00012 0.00016 0.00003 -3.13978 D53 -1.02378 0.00000 0.00015 -0.00005 0.00010 -1.02368 D54 1.04569 -0.00001 -0.00005 -0.00007 -0.00012 1.04557 D55 -0.00024 0.00001 0.00010 0.00016 0.00026 0.00002 D56 3.13776 0.00001 -0.00007 0.00031 0.00024 3.13800 D57 -3.13797 0.00000 0.00016 -0.00018 -0.00002 -3.13799 D58 0.00004 0.00000 -0.00001 -0.00003 -0.00004 0.00000 D59 3.13835 0.00000 -0.00024 0.00012 -0.00012 3.13823 D60 0.00915 0.00000 0.00006 -0.00015 -0.00010 0.00905 D61 0.00043 0.00000 -0.00007 -0.00003 -0.00010 0.00033 D62 -3.12878 0.00000 0.00023 -0.00031 -0.00008 -3.12885 D63 -0.01370 0.00000 -0.00017 0.00010 -0.00008 -0.01377 D64 -2.12975 0.00000 -0.00044 0.00031 -0.00013 -2.12988 D65 2.08397 0.00001 -0.00025 0.00033 0.00008 2.08406 D66 3.13983 0.00000 0.00011 -0.00017 -0.00005 3.13978 D67 1.02379 0.00000 -0.00016 0.00005 -0.00011 1.02368 D68 -1.04568 0.00001 0.00004 0.00007 0.00011 -1.04557 D69 -1.43648 -0.00002 -0.00134 -0.00036 -0.00161 -1.43809 D70 -0.58617 0.00001 0.00106 0.00041 0.00139 -0.58478 D71 -0.45219 0.00000 0.00074 0.00013 0.00082 -0.45137 D72 -1.57051 -0.00001 -0.00101 -0.00008 -0.00104 -1.57155 D73 0.58633 -0.00001 -0.00111 -0.00044 -0.00147 0.58486 D74 1.43664 0.00002 0.00129 0.00033 0.00153 1.43817 D75 1.57062 0.00001 0.00096 0.00005 0.00096 1.57158 D76 0.45231 0.00000 -0.00079 -0.00016 -0.00090 0.45141 D77 2.71652 -0.00001 -0.00123 -0.00040 -0.00154 2.71498 D78 -2.71635 0.00001 0.00117 0.00037 0.00146 -2.71490 D79 -2.58237 0.00001 0.00085 0.00008 0.00088 -2.58149 D80 2.58250 -0.00001 -0.00090 -0.00012 -0.00098 2.58152 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.006840 0.001800 NO RMS Displacement 0.001626 0.001200 NO Predicted change in Energy=-4.293386D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.491481 0.670842 0.407672 2 1 0 -3.158461 1.259144 1.031989 3 6 0 -2.491020 -0.672525 0.407661 4 1 0 -3.157596 -1.261295 1.031968 5 6 0 -1.568175 -1.446229 -0.466020 6 6 0 -0.641292 -0.672265 -1.329982 7 1 0 0.031303 -1.258279 -1.948447 8 6 0 -0.641753 0.671883 -1.329970 9 1 0 0.030440 1.258369 -1.948425 10 6 0 -1.569166 1.445196 -0.465994 11 8 0 -1.578210 -2.671592 -0.470137 12 8 0 -1.580042 2.670551 -0.470087 13 6 0 2.183596 -1.180510 0.919759 14 6 0 2.927815 -0.733250 -0.114547 15 6 0 2.927334 0.735179 -0.114538 16 6 0 2.182841 1.181939 0.919787 17 1 0 1.994463 -2.213523 1.187991 18 1 0 3.453681 -1.346446 -0.839473 19 1 0 3.452800 1.348728 -0.839455 20 1 0 1.993046 2.214824 1.188043 21 6 0 1.647631 0.000534 1.686091 22 1 0 0.548475 0.000183 1.739445 23 1 0 1.996472 0.000633 2.730580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086615 0.000000 3 C 1.343367 2.136962 0.000000 4 H 2.136962 2.520440 1.086615 0.000000 5 C 2.469377 3.477368 1.487811 2.191901 0.000000 6 C 2.871685 3.955425 2.537892 3.501078 1.484777 7 H 3.954395 5.039346 3.500923 4.364854 2.188890 8 C 2.537892 3.501078 2.871686 3.955426 2.468008 9 H 3.500924 4.364855 3.954396 5.039347 3.473894 10 C 1.487811 2.191900 2.469378 3.477369 2.891425 11 O 3.574420 4.494915 2.366436 2.596096 1.225411 12 O 2.366436 2.596095 3.574420 4.494915 4.116800 13 C 5.054313 5.873848 4.729940 5.342981 4.008338 14 C 5.622540 6.505916 5.444278 6.214946 4.565720 15 C 5.444300 6.214980 5.622534 6.505902 5.009160 16 C 4.729987 5.343039 5.054334 5.873861 4.785170 17 H 5.390005 6.215817 4.806573 5.241640 4.002109 18 H 6.400764 7.349278 6.111381 6.871573 5.036711 19 H 6.111410 6.871615 6.400762 7.349270 5.758596 20 H 4.806646 5.241728 5.390049 6.215857 5.368569 21 C 4.383596 5.011035 4.383586 5.011017 4.131115 22 H 3.385962 3.978298 3.385958 3.978293 3.381774 23 H 5.097725 5.571570 5.097713 5.571549 5.001836 6 7 8 9 10 6 C 0.000000 7 H 1.085493 0.000000 8 C 1.344148 2.135660 0.000000 9 H 2.135659 2.516648 1.085493 0.000000 10 C 2.468008 3.473894 1.484776 2.188891 0.000000 11 O 2.369485 2.602573 3.577023 4.496408 4.116800 12 O 3.577022 4.496408 2.369485 2.602574 1.225411 13 C 3.646867 3.586784 4.058970 4.337129 4.785171 14 C 3.770879 3.468231 4.024111 3.965405 5.009190 15 C 4.024090 3.965362 3.770897 3.468266 4.565760 16 C 4.058973 4.337113 3.646903 3.586825 4.008398 17 H 3.957634 3.821483 4.649229 5.074300 5.368551 18 H 4.178986 3.598648 4.592039 4.442231 5.758623 19 H 4.592017 4.442183 4.179006 3.598684 5.036757 20 H 4.649244 5.074293 3.957679 3.821526 4.002190 21 C 3.845585 4.172168 3.845596 4.172189 4.131138 22 H 3.359928 3.930870 3.359930 3.930875 3.381779 23 H 4.888635 5.228770 4.888647 5.228792 5.001862 11 12 13 14 15 11 O 0.000000 12 O 5.342144 0.000000 13 C 4.278589 5.561234 0.000000 14 C 4.918117 5.659775 1.350442 0.000000 15 C 5.659724 4.918183 2.300605 1.468430 0.000000 16 C 5.561214 4.278669 2.362450 2.300605 1.350442 17 H 3.965250 6.275388 1.083898 2.181504 3.355842 18 H 5.216546 6.450665 2.176131 1.085385 2.266216 19 H 6.450615 5.216622 3.332080 2.266216 1.085385 20 H 6.275388 3.965356 3.411244 3.355842 2.181504 21 C 4.711223 4.711260 1.506449 2.328005 2.328005 22 H 4.067361 4.067368 2.177049 3.104267 3.104262 23 H 5.492151 5.492193 2.170067 3.082326 3.082330 16 17 18 19 20 16 C 0.000000 17 H 3.411243 0.000000 18 H 3.332081 2.644191 0.000000 19 H 2.176131 4.350507 2.695174 0.000000 20 H 1.083898 4.428347 4.350508 2.644192 0.000000 21 C 1.506449 2.295745 3.384471 3.384471 2.295745 22 H 2.177048 2.701014 4.111502 4.111496 2.701012 23 H 2.170066 2.698532 4.084527 4.084532 2.698532 21 22 23 21 C 0.000000 22 H 1.100450 0.000000 23 H 1.101203 1.754720 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.346631 -0.671658 -0.836037 2 1 0 -2.895898 -1.260184 -1.565884 3 6 0 -2.346606 0.671709 -0.836036 4 1 0 -2.895852 1.260256 -1.565881 5 6 0 -1.588317 1.445723 0.183514 6 6 0 -0.823884 0.672069 1.194287 7 1 0 -0.268077 1.258308 1.919337 8 6 0 -0.823908 -0.672079 1.194286 9 1 0 -0.268122 -1.258340 1.919334 10 6 0 -1.588368 -1.445702 0.183510 11 8 0 -1.599302 2.671082 0.185758 12 8 0 -1.599397 -2.671062 0.185749 13 6 0 2.346179 1.181208 -0.535197 14 6 0 2.901230 0.734201 0.611884 15 6 0 2.901226 -0.734228 0.611890 16 6 0 2.346193 -1.181241 -0.535198 17 1 0 2.205755 2.214157 -0.832070 18 1 0 3.294153 1.347576 1.416524 19 1 0 3.294146 -1.347599 1.416533 20 1 0 2.205778 -2.214191 -0.832071 21 6 0 1.950623 -0.000018 -1.382326 22 1 0 0.877091 -0.000025 -1.624239 23 1 0 2.474186 -0.000015 -2.351103 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0439963 0.5990477 0.4626290 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 710.7793639411 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= 215 RedAO= T EigKep= 5.83D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Trans_states_complab\exo_reactants_B3LYP_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000071 0.000013 Ang= -0.01 deg. 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) = -575.554407278 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0094 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 -0.000002026 -0.000058119 -0.000004802 2 1 0.000000212 -0.000012124 0.000005606 3 6 -0.000002115 0.000058236 -0.000004929 4 1 0.000000147 0.000012057 0.000005615 5 6 0.000001846 0.000006011 -0.000001431 6 6 0.000002208 -0.000002762 0.000000678 7 1 -0.000000350 0.000003060 0.000000896 8 6 0.000002345 0.000002722 0.000000634 9 1 -0.000000432 -0.000003093 0.000001014 10 6 0.000001644 -0.000005704 -0.000001483 11 8 -0.000001585 0.000004118 0.000001128 12 8 -0.000001529 -0.000004410 0.000001119 13 6 0.000005750 0.000007817 -0.000003935 14 6 -0.000007047 0.000003312 0.000003851 15 6 -0.000004414 -0.000003178 0.000005772 16 6 0.000004352 -0.000007855 -0.000005213 17 1 -0.000000396 -0.000002312 0.000001907 18 1 0.000003610 -0.000001278 -0.000003888 19 1 0.000003761 0.000001327 -0.000003841 20 1 -0.000000588 0.000002235 0.000001718 21 6 -0.000001506 0.000000028 -0.000005308 22 1 -0.000002150 0.000000083 0.000005161 23 1 -0.000001737 -0.000000172 -0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058236 RMS 0.000010666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059155 RMS 0.000005744 Search for a local minimum. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 DE= -3.82D-07 DEPred=-4.29D-08 R= 8.89D+00 Trust test= 8.89D+00 RLast= 1.89D-02 DXMaxT set to 7.86D-01 ITU= 0 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00029 0.00074 0.00230 0.00443 0.00637 Eigenvalues --- 0.01147 0.01247 0.01337 0.01485 0.01512 Eigenvalues --- 0.01690 0.01840 0.01900 0.01967 0.02089 Eigenvalues --- 0.02141 0.02343 0.02861 0.03331 0.03343 Eigenvalues --- 0.03899 0.04995 0.05172 0.05875 0.07075 Eigenvalues --- 0.07644 0.09185 0.09426 0.09653 0.14472 Eigenvalues --- 0.15630 0.15934 0.15998 0.16000 0.16000 Eigenvalues --- 0.16605 0.17131 0.18702 0.19853 0.21999 Eigenvalues --- 0.28186 0.28324 0.28847 0.29950 0.30110 Eigenvalues --- 0.30533 0.33076 0.33610 0.34088 0.34436 Eigenvalues --- 0.34459 0.34473 0.34765 0.36658 0.36785 Eigenvalues --- 0.36796 0.39266 0.48246 0.49614 0.53124 Eigenvalues --- 0.55773 0.96011 1.00295 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-8.05108185D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.78439 0.26516 0.03776 -0.40601 0.31870 Iteration 1 RMS(Cart)= 0.00055396 RMS(Int)= 0.00000725 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05341 0.00000 0.00000 -0.00001 -0.00001 2.05340 R2 2.53860 -0.00006 -0.00008 -0.00004 -0.00010 2.53850 R3 2.81156 0.00000 0.00000 -0.00001 -0.00001 2.81155 R4 6.39854 0.00000 0.00042 0.00086 0.00128 6.39982 R5 2.05341 0.00000 0.00000 -0.00001 -0.00001 2.05340 R6 2.81156 0.00000 0.00000 -0.00001 -0.00001 2.81155 R7 6.39853 0.00000 0.00042 0.00086 0.00128 6.39981 R8 2.80582 0.00000 -0.00001 0.00001 -0.00001 2.80581 R9 2.31569 0.00000 0.00000 0.00000 0.00000 2.31569 R10 6.39063 0.00000 -0.00109 0.00051 -0.00058 6.39005 R11 2.05128 0.00000 0.00000 -0.00001 -0.00001 2.05128 R12 2.54007 -0.00001 -0.00001 0.00001 -0.00001 2.54007 R13 2.05128 0.00000 0.00000 -0.00001 -0.00001 2.05128 R14 2.80582 0.00000 -0.00001 0.00001 -0.00001 2.80582 R15 2.31569 0.00000 0.00000 0.00000 0.00000 2.31569 R16 6.39064 0.00000 -0.00107 0.00048 -0.00059 6.39005 R17 2.55196 0.00000 0.00001 -0.00001 0.00000 2.55196 R18 2.04827 0.00000 0.00000 0.00001 0.00001 2.04828 R19 2.84678 0.00000 0.00000 0.00000 -0.00001 2.84677 R20 2.77493 0.00000 -0.00001 0.00000 -0.00001 2.77492 R21 2.05108 0.00000 0.00000 0.00001 0.00001 2.05109 R22 2.55196 0.00000 0.00001 -0.00001 0.00000 2.55196 R23 2.05108 0.00000 0.00000 0.00001 0.00001 2.05109 R24 2.04827 0.00000 0.00000 0.00001 0.00001 2.04828 R25 2.84678 0.00000 0.00000 0.00000 -0.00001 2.84677 R26 2.07955 0.00000 -0.00001 0.00001 0.00000 2.07955 R27 2.08097 0.00000 0.00001 -0.00001 0.00000 2.08097 A1 2.14316 -0.00001 0.00000 -0.00008 -0.00007 2.14309 A2 2.02207 0.00000 0.00000 0.00007 0.00006 2.02213 A3 2.01789 0.00000 0.00050 0.00004 0.00055 2.01843 A4 2.11794 0.00000 0.00001 0.00000 0.00001 2.11794 A5 2.14316 -0.00001 0.00000 -0.00008 -0.00007 2.14309 A6 2.11794 0.00000 0.00001 0.00000 0.00001 2.11794 A7 2.02207 0.00000 0.00000 0.00007 0.00006 2.02213 A8 2.01788 0.00000 0.00050 0.00004 0.00055 2.01843 A9 2.04635 0.00000 0.00000 0.00001 0.00000 2.04635 A10 2.11402 0.00000 0.00001 -0.00002 -0.00001 2.11402 A11 2.12281 0.00000 -0.00001 0.00001 0.00000 2.12281 A12 1.33441 0.00000 -0.00056 -0.00017 -0.00073 1.33368 A13 2.02084 0.00000 0.00002 0.00001 0.00004 2.02088 A14 2.02297 0.00000 0.00001 0.00002 0.00003 2.02299 A15 2.11887 0.00000 0.00000 -0.00001 -0.00001 2.11886 A16 2.14133 0.00000 0.00000 -0.00001 -0.00001 2.14131 A17 2.14132 0.00000 0.00000 -0.00001 -0.00001 2.14131 A18 2.11887 0.00000 -0.00001 -0.00001 -0.00001 2.11886 A19 2.02297 0.00000 0.00001 0.00002 0.00002 2.02299 A20 2.04635 0.00000 0.00000 0.00001 0.00000 2.04635 A21 2.11402 0.00000 0.00001 -0.00002 -0.00001 2.11402 A22 2.12281 0.00000 -0.00001 0.00001 0.00000 2.12281 A23 1.33441 0.00000 -0.00056 -0.00017 -0.00072 1.33368 A24 2.02085 0.00000 0.00002 0.00002 0.00004 2.02089 A25 2.21598 0.00000 0.00000 0.00001 0.00000 2.21599 A26 1.90290 0.00000 0.00001 0.00000 0.00001 1.90290 A27 2.16424 0.00000 -0.00001 0.00000 -0.00001 2.16423 A28 1.90817 0.00000 0.00000 0.00000 0.00000 1.90817 A29 2.20363 0.00000 0.00001 0.00001 0.00002 2.20365 A30 2.17137 0.00000 0.00000 -0.00001 -0.00001 2.17136 A31 1.90817 0.00000 0.00000 0.00000 0.00000 1.90817 A32 2.17137 0.00000 0.00000 -0.00001 -0.00001 2.17136 A33 2.20363 0.00000 0.00001 0.00001 0.00002 2.20365 A34 2.21598 0.00000 0.00000 0.00001 0.00000 2.21599 A35 1.90290 0.00000 0.00001 -0.00001 0.00001 1.90290 A36 2.16424 0.00000 -0.00001 0.00000 -0.00001 2.16423 A37 1.80253 0.00000 -0.00001 0.00001 -0.00001 1.80252 A38 1.96035 0.00000 0.00004 0.00000 0.00004 1.96039 A39 1.94966 0.00000 -0.00003 0.00001 -0.00002 1.94964 A40 1.96035 0.00000 0.00004 0.00000 0.00004 1.96039 A41 1.94966 0.00000 -0.00004 0.00001 -0.00002 1.94964 A42 1.84463 0.00000 0.00000 -0.00003 -0.00002 1.84460 A43 0.74700 -0.00001 0.00003 -0.00009 -0.00006 0.74694 A44 2.64168 0.00001 0.00021 0.00004 0.00028 2.64196 A45 0.74700 -0.00001 0.00002 -0.00009 -0.00006 0.74694 A46 2.64166 0.00001 0.00021 0.00004 0.00028 2.64194 A47 0.88345 -0.00001 0.00015 -0.00008 0.00008 0.88353 A48 2.20642 0.00001 0.00019 0.00009 0.00031 2.20673 A49 2.20644 0.00001 0.00019 0.00009 0.00031 2.20676 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13593 0.00000 0.00005 0.00004 0.00009 3.13602 D3 -3.13593 0.00000 -0.00004 -0.00006 -0.00009 -3.13603 D4 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 D5 3.13916 0.00000 0.00000 -0.00011 -0.00012 3.13905 D6 -0.00441 0.00000 0.00003 -0.00012 -0.00009 -0.00449 D7 -0.00772 0.00000 0.00003 -0.00006 -0.00003 -0.00775 D8 3.13190 0.00000 0.00007 -0.00007 0.00000 3.13190 D9 2.64723 0.00000 -0.00005 -0.00009 -0.00013 2.64710 D10 -2.22010 -0.00001 0.00025 -0.00009 0.00014 -2.21995 D11 0.00772 0.00000 -0.00005 0.00009 0.00004 0.00776 D12 -3.13190 0.00000 -0.00006 0.00006 0.00000 -3.13190 D13 -3.13916 0.00000 0.00000 0.00012 0.00012 -3.13904 D14 0.00441 0.00000 -0.00002 0.00010 0.00008 0.00449 D15 -2.64723 0.00000 0.00004 0.00009 0.00013 -2.64710 D16 2.22001 0.00001 -0.00025 0.00010 -0.00014 2.21987 D17 3.12779 0.00000 0.00001 -0.00006 -0.00005 3.12774 D18 -0.00772 0.00000 0.00004 -0.00008 -0.00004 -0.00776 D19 -0.01579 0.00000 0.00003 -0.00004 -0.00001 -0.01580 D20 3.13188 0.00000 0.00006 -0.00006 0.00001 3.13189 D21 1.94172 0.00000 -0.00025 -0.00012 -0.00038 1.94134 D22 -1.19380 0.00000 -0.00022 -0.00014 -0.00036 -1.19416 D23 1.65646 0.00001 0.00014 0.00006 0.00021 1.65667 D24 1.07135 0.00000 0.00022 0.00008 0.00031 1.07166 D25 -0.85586 0.00000 -0.00002 0.00005 0.00003 -0.85583 D26 -2.55222 0.00001 -0.00010 0.00000 -0.00009 -2.55231 D27 -3.13733 0.00000 -0.00002 0.00002 0.00001 -3.13733 D28 1.21864 0.00000 -0.00026 -0.00001 -0.00027 1.21837 D29 3.13509 0.00000 -0.00004 0.00002 -0.00001 3.13508 D30 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 -3.13509 0.00000 0.00003 -0.00001 0.00002 -3.13508 D33 0.00772 0.00000 -0.00003 0.00006 0.00003 0.00775 D34 -3.13188 0.00000 -0.00007 0.00007 0.00000 -3.13188 D35 1.19379 0.00000 0.00022 0.00014 0.00036 1.19415 D36 -3.12779 0.00000 0.00000 0.00005 0.00005 -3.12774 D37 0.01579 0.00000 -0.00004 0.00006 0.00002 0.01581 D38 -1.94172 0.00000 0.00025 0.00013 0.00038 -1.94134 D39 -1.65646 -0.00001 -0.00015 -0.00005 -0.00021 -1.65667 D40 -1.07135 0.00000 -0.00023 -0.00008 -0.00031 -1.07166 D41 0.85581 0.00000 0.00002 -0.00004 -0.00003 0.85578 D42 2.55222 -0.00001 0.00010 0.00001 0.00009 2.55231 D43 3.13733 0.00000 0.00002 -0.00002 -0.00001 3.13732 D44 -1.21869 0.00000 0.00026 0.00001 0.00027 -1.21842 D45 -3.13824 0.00000 0.00001 0.00005 0.00005 -3.13819 D46 -0.00032 0.00000 0.00000 -0.00001 -0.00001 -0.00033 D47 -0.00908 0.00000 -0.00006 0.00008 0.00002 -0.00906 D48 3.12885 0.00000 -0.00007 0.00003 -0.00004 3.12880 D49 0.01379 0.00000 0.00005 -0.00004 0.00001 0.01379 D50 2.12989 0.00000 0.00011 -0.00004 0.00007 2.12996 D51 -2.08405 0.00000 0.00011 -0.00007 0.00005 -2.08400 D52 -3.13978 0.00000 -0.00002 -0.00001 -0.00003 -3.13981 D53 -1.02368 0.00000 0.00004 0.00000 0.00003 -1.02365 D54 1.04557 0.00000 0.00004 -0.00003 0.00001 1.04558 D55 0.00002 0.00000 0.00006 -0.00010 -0.00004 -0.00002 D56 3.13800 0.00000 -0.00002 -0.00004 -0.00005 3.13795 D57 -3.13799 0.00000 0.00006 -0.00004 0.00002 -3.13797 D58 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 D59 3.13823 0.00000 -0.00006 0.00003 -0.00002 3.13821 D60 0.00905 0.00000 -0.00003 0.00007 0.00004 0.00909 D61 0.00033 0.00000 0.00002 -0.00003 -0.00001 0.00032 D62 -3.12885 0.00000 0.00005 0.00001 0.00006 -3.12880 D63 -0.01377 0.00000 -0.00001 -0.00002 -0.00003 -0.01380 D64 -2.12988 0.00000 -0.00007 -0.00002 -0.00009 -2.12997 D65 2.08406 0.00000 -0.00008 0.00000 -0.00007 2.08398 D66 3.13978 0.00000 0.00002 0.00001 0.00003 3.13981 D67 1.02368 0.00000 -0.00004 0.00001 -0.00003 1.02364 D68 -1.04557 0.00000 -0.00005 0.00004 -0.00001 -1.04558 D69 -1.43809 0.00000 -0.00020 0.00004 -0.00015 -1.43824 D70 -0.58478 0.00000 0.00015 -0.00003 0.00011 -0.58467 D71 -0.45137 0.00000 0.00019 -0.00001 0.00017 -0.45120 D72 -1.57155 0.00000 -0.00024 0.00001 -0.00021 -1.57176 D73 0.58486 0.00000 -0.00017 0.00005 -0.00011 0.58476 D74 1.43817 0.00000 0.00019 -0.00003 0.00015 1.43832 D75 1.57158 0.00000 0.00022 0.00000 0.00022 1.57180 D76 0.45141 0.00000 -0.00020 0.00002 -0.00017 0.45124 D77 2.71498 0.00000 -0.00019 0.00005 -0.00013 2.71485 D78 -2.71490 0.00000 0.00017 -0.00003 0.00013 -2.71477 D79 -2.58149 0.00000 0.00021 0.00000 0.00020 -2.58129 D80 2.58152 0.00000 -0.00022 0.00002 -0.00019 2.58133 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002379 0.001800 NO RMS Displacement 0.000554 0.001200 YES Predicted change in Energy=-1.182514D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.492266 0.670815 0.407412 2 1 0 -3.159574 1.259053 1.031431 3 6 0 -2.491804 -0.672500 0.407403 4 1 0 -3.158709 -1.261205 1.031413 5 6 0 -1.568466 -1.446214 -0.465743 6 6 0 -0.641050 -0.672267 -1.329142 7 1 0 0.031935 -1.258267 -1.947188 8 6 0 -0.641510 0.671878 -1.329131 9 1 0 0.031072 1.258348 -1.947168 10 6 0 -1.569453 1.445176 -0.465716 11 8 0 -1.578509 -2.671576 -0.469848 12 8 0 -1.580339 2.670531 -0.469805 13 6 0 2.183842 -1.180502 0.919385 14 6 0 2.928239 -0.733245 -0.114792 15 6 0 2.927782 0.735180 -0.114764 16 6 0 2.183086 1.181935 0.919415 17 1 0 1.994680 -2.213515 1.187607 18 1 0 3.454266 -1.346430 -0.839618 19 1 0 3.453425 1.348720 -0.839569 20 1 0 1.993264 2.214820 1.187662 21 6 0 1.647746 0.000536 1.685630 22 1 0 0.548584 0.000185 1.738877 23 1 0 1.996459 0.000633 2.730163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086611 0.000000 3 C 1.343315 2.136873 0.000000 4 H 2.136873 2.520258 1.086611 0.000000 5 C 2.469336 3.477302 1.487807 2.191934 0.000000 6 C 2.871670 3.955410 2.537888 3.501096 1.484773 7 H 3.954375 5.039325 3.500925 4.364891 2.188900 8 C 2.537888 3.501096 2.871670 3.955409 2.467995 9 H 3.500925 4.364891 3.954375 5.039325 3.473874 10 C 1.487807 2.191934 2.469336 3.477301 2.891390 11 O 3.574369 4.494825 2.366428 2.596144 1.225410 12 O 2.366428 2.596143 3.574369 4.494825 4.116764 13 C 5.055242 5.875038 4.730946 5.344334 4.008615 14 C 5.623695 6.507268 5.445479 6.216386 4.566382 15 C 5.445524 6.216439 5.623712 6.507276 5.009782 16 C 4.730993 5.344390 5.055262 5.875052 4.785391 17 H 5.390803 6.216869 4.807493 5.242968 4.002290 18 H 6.401999 7.350663 6.112691 6.873096 5.037615 19 H 6.112753 6.873168 6.402032 7.350686 5.759409 20 H 4.807568 5.243056 5.390849 6.216911 5.368690 21 C 4.384383 5.012203 4.384372 5.012185 4.131042 22 H 3.386638 3.979406 3.386634 3.979401 3.381467 23 H 5.098330 5.572611 5.098317 5.572588 5.001587 6 7 8 9 10 6 C 0.000000 7 H 1.085488 0.000000 8 C 1.344145 2.135645 0.000000 9 H 2.135645 2.516615 1.085488 0.000000 10 C 2.467995 3.473874 1.484773 2.188901 0.000000 11 O 2.369483 2.602595 3.577012 4.496391 4.116764 12 O 3.577013 4.496391 2.369483 2.602596 1.225410 13 C 3.646120 3.585247 4.058294 4.335843 4.785385 14 C 3.770701 3.467261 4.023940 3.964545 5.009780 15 C 4.023952 3.964535 3.770749 3.467324 4.566441 16 C 4.058302 4.335833 3.646157 3.585289 4.008669 17 H 3.956836 3.819923 4.648545 5.073106 5.368663 18 H 4.179204 3.598171 4.592230 4.441823 5.759394 19 H 4.592254 4.441824 4.179268 3.598255 5.037695 20 H 4.648568 5.073109 3.956887 3.819973 4.002370 21 C 3.844490 4.170467 3.844500 4.170485 4.131059 22 H 3.358596 3.929084 3.358597 3.929087 3.381466 23 H 4.887454 5.227026 4.887466 5.227047 5.001607 11 12 13 14 15 11 O 0.000000 12 O 5.342107 0.000000 13 C 4.278849 5.561417 0.000000 14 C 4.918736 5.660299 1.350441 0.000000 15 C 5.660276 4.918820 2.300598 1.468425 0.000000 16 C 5.561402 4.278926 2.362437 2.300598 1.350440 17 H 3.965433 6.275482 1.083901 2.181508 3.355839 18 H 5.217428 6.451355 2.176144 1.085391 2.266208 19 H 6.451343 5.217537 3.332075 2.266208 1.085391 20 H 6.275489 3.965540 3.411232 3.355838 2.181508 21 C 4.711156 4.711190 1.506445 2.328006 2.328006 22 H 4.067099 4.067105 2.177074 3.104314 3.104318 23 H 5.491919 5.491961 2.170048 3.082298 3.082294 16 17 18 19 20 16 C 0.000000 17 H 3.411232 0.000000 18 H 3.332075 2.644214 0.000000 19 H 2.176144 4.350505 2.695150 0.000000 20 H 1.083901 4.428336 4.350505 2.644214 0.000000 21 C 1.506446 2.295737 3.384480 3.384480 2.295737 22 H 2.177073 2.701029 4.111568 4.111573 2.701027 23 H 2.170049 2.698506 4.084497 4.084492 2.698507 21 22 23 21 C 0.000000 22 H 1.100451 0.000000 23 H 1.101204 1.754705 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.347590 -0.671639 -0.835327 2 1 0 -2.897396 -1.260102 -1.564812 3 6 0 -2.347568 0.671676 -0.835328 4 1 0 -2.897357 1.260156 -1.564813 5 6 0 -1.588472 1.445702 0.183606 6 6 0 -0.823184 0.672068 1.193744 7 1 0 -0.266758 1.258295 1.918321 8 6 0 -0.823204 -0.672077 1.193743 9 1 0 -0.266795 -1.258320 1.918321 10 6 0 -1.588510 -1.445688 0.183602 11 8 0 -1.599465 2.671061 0.185841 12 8 0 -1.599544 -2.671046 0.185839 13 6 0 2.346278 1.181206 -0.535267 14 6 0 2.901789 0.734204 0.611592 15 6 0 2.901816 -0.734221 0.611584 16 6 0 2.346298 -1.181230 -0.535268 17 1 0 2.205754 2.214155 -0.832103 18 1 0 3.295069 1.347570 1.416071 19 1 0 3.295115 -1.347580 1.416058 20 1 0 2.205790 -2.214181 -0.832106 21 6 0 1.950389 -0.000015 -1.382242 22 1 0 0.876778 -0.000025 -1.623806 23 1 0 2.473613 -0.000009 -2.351203 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0441948 0.5989570 0.4625412 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 710.7761049194 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= 215 RedAO= T EigKep= 5.82D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Trans_states_complab\exo_reactants_B3LYP_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000084 -0.000001 Ang= 0.01 deg. 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) = -575.554407282 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0094 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 -0.000000160 -0.000011921 -0.000001018 2 1 -0.000000181 -0.000003195 0.000002215 3 6 -0.000000807 0.000011901 -0.000001695 4 1 -0.000000252 0.000003171 0.000002113 5 6 0.000000764 -0.000000278 0.000000880 6 6 0.000000328 -0.000004623 -0.000000527 7 1 -0.000000304 0.000000533 0.000000208 8 6 0.000000730 0.000004668 -0.000000144 9 1 -0.000000176 -0.000000453 0.000000331 10 6 -0.000000561 0.000000115 -0.000000660 11 8 -0.000000603 0.000000858 -0.000000214 12 8 -0.000000167 -0.000000750 0.000000181 13 6 0.000001096 0.000000720 -0.000002072 14 6 0.000000178 0.000000816 0.000002637 15 6 -0.000003100 -0.000000878 0.000000232 16 6 0.000002906 -0.000000681 -0.000000703 17 1 -0.000000523 -0.000000739 0.000000156 18 1 0.000000598 -0.000000578 -0.000001102 19 1 0.000000468 0.000000564 -0.000001182 20 1 -0.000000216 0.000000757 0.000000393 21 6 -0.000000423 0.000000005 -0.000001949 22 1 0.000000438 -0.000000266 0.000002098 23 1 -0.000000031 0.000000253 -0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011921 RMS 0.000002451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012155 RMS 0.000001251 Search for a local minimum. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -4.75D-09 DEPred=-1.18D-08 R= 4.01D-01 Trust test= 4.01D-01 RLast= 2.74D-03 DXMaxT set to 7.86D-01 ITU= 0 0 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00027 0.00065 0.00230 0.00449 0.00645 Eigenvalues --- 0.01147 0.01247 0.01328 0.01486 0.01512 Eigenvalues --- 0.01690 0.01840 0.01900 0.02053 0.02087 Eigenvalues --- 0.02141 0.02327 0.02867 0.03331 0.03355 Eigenvalues --- 0.03899 0.04995 0.05168 0.05472 0.07088 Eigenvalues --- 0.07643 0.09259 0.09425 0.09653 0.14300 Eigenvalues --- 0.15616 0.15942 0.15998 0.15999 0.16000 Eigenvalues --- 0.16610 0.17128 0.18759 0.19851 0.21999 Eigenvalues --- 0.28186 0.28292 0.28847 0.29936 0.30110 Eigenvalues --- 0.30533 0.33073 0.33618 0.34100 0.34436 Eigenvalues --- 0.34459 0.34479 0.34766 0.36658 0.36785 Eigenvalues --- 0.36797 0.39262 0.47588 0.49614 0.53411 Eigenvalues --- 0.55947 0.95966 1.00295 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-4.22025277D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.31935 -0.27215 -0.08174 0.04987 -0.01533 Iteration 1 RMS(Cart)= 0.00012394 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05340 0.00000 0.00000 0.00000 0.00000 2.05340 R2 2.53850 -0.00001 -0.00002 0.00000 -0.00003 2.53847 R3 2.81155 0.00000 0.00000 0.00000 0.00000 2.81155 R4 6.39982 0.00000 0.00034 0.00048 0.00081 6.40063 R5 2.05340 0.00000 0.00000 0.00000 0.00000 2.05340 R6 2.81155 0.00000 0.00000 0.00000 0.00000 2.81155 R7 6.39981 0.00000 0.00034 0.00048 0.00082 6.40063 R8 2.80581 0.00000 0.00000 0.00000 0.00000 2.80582 R9 2.31569 0.00000 0.00000 0.00000 0.00000 2.31569 R10 6.39005 0.00000 0.00032 0.00023 0.00055 6.39060 R11 2.05128 0.00000 0.00000 0.00000 0.00000 2.05127 R12 2.54007 0.00000 0.00000 0.00001 0.00001 2.54007 R13 2.05128 0.00000 0.00000 0.00000 0.00000 2.05127 R14 2.80582 0.00000 0.00000 0.00000 0.00000 2.80582 R15 2.31569 0.00000 0.00000 0.00000 0.00000 2.31569 R16 6.39005 0.00000 0.00032 0.00025 0.00057 6.39062 R17 2.55196 0.00000 0.00000 0.00000 0.00000 2.55196 R18 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R19 2.84677 0.00000 0.00000 0.00000 0.00000 2.84677 R20 2.77492 0.00000 0.00000 0.00000 0.00000 2.77492 R21 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R22 2.55196 0.00000 0.00000 0.00000 0.00000 2.55196 R23 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R24 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R25 2.84677 0.00000 0.00000 0.00000 0.00000 2.84677 R26 2.07955 0.00000 0.00000 0.00000 0.00000 2.07955 R27 2.08097 0.00000 0.00000 0.00000 0.00000 2.08098 A1 2.14309 0.00000 -0.00002 -0.00001 -0.00003 2.14306 A2 2.02213 0.00000 0.00002 0.00000 0.00003 2.02216 A3 2.01843 0.00000 -0.00003 0.00006 0.00002 2.01846 A4 2.11794 0.00000 0.00000 0.00000 0.00000 2.11795 A5 2.14309 0.00000 -0.00002 -0.00001 -0.00003 2.14306 A6 2.11794 0.00000 0.00000 0.00000 0.00000 2.11795 A7 2.02213 0.00000 0.00002 0.00000 0.00003 2.02216 A8 2.01843 0.00000 -0.00003 0.00006 0.00002 2.01845 A9 2.04635 0.00000 0.00000 -0.00001 0.00000 2.04635 A10 2.11402 0.00000 -0.00001 0.00001 0.00000 2.11402 A11 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A12 1.33368 0.00000 -0.00001 -0.00009 -0.00010 1.33359 A13 2.02088 0.00000 0.00000 -0.00001 -0.00001 2.02087 A14 2.02299 0.00000 0.00001 0.00000 0.00001 2.02300 A15 2.11886 0.00000 -0.00001 0.00000 0.00000 2.11886 A16 2.14131 0.00000 0.00000 0.00000 0.00000 2.14131 A17 2.14131 0.00000 0.00000 0.00000 0.00000 2.14131 A18 2.11886 0.00000 -0.00001 0.00000 0.00000 2.11886 A19 2.02299 0.00000 0.00001 0.00000 0.00001 2.02300 A20 2.04635 0.00000 0.00000 -0.00001 0.00000 2.04635 A21 2.11402 0.00000 -0.00001 0.00001 0.00000 2.11402 A22 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A23 1.33368 0.00000 -0.00001 -0.00009 -0.00010 1.33358 A24 2.02089 0.00000 0.00000 -0.00002 -0.00002 2.02087 A25 2.21599 0.00000 0.00000 0.00000 0.00000 2.21599 A26 1.90290 0.00000 0.00000 0.00000 0.00000 1.90290 A27 2.16423 0.00000 0.00000 0.00000 0.00000 2.16422 A28 1.90817 0.00000 0.00000 0.00000 0.00000 1.90817 A29 2.20365 0.00000 0.00000 0.00000 0.00000 2.20365 A30 2.17136 0.00000 0.00000 0.00000 0.00000 2.17136 A31 1.90817 0.00000 0.00000 0.00000 0.00000 1.90817 A32 2.17136 0.00000 0.00000 0.00000 0.00000 2.17136 A33 2.20365 0.00000 0.00000 0.00000 0.00000 2.20365 A34 2.21599 0.00000 0.00000 0.00000 0.00000 2.21599 A35 1.90290 0.00000 0.00000 0.00000 0.00000 1.90290 A36 2.16423 0.00000 0.00000 0.00000 0.00000 2.16422 A37 1.80252 0.00000 0.00000 0.00000 0.00000 1.80252 A38 1.96039 0.00000 0.00002 0.00000 0.00002 1.96041 A39 1.94964 0.00000 -0.00002 0.00000 -0.00001 1.94963 A40 1.96039 0.00000 0.00002 0.00000 0.00002 1.96041 A41 1.94964 0.00000 -0.00002 0.00000 -0.00001 1.94963 A42 1.84460 0.00000 -0.00002 0.00000 -0.00001 1.84459 A43 0.74694 0.00000 -0.00004 -0.00004 -0.00009 0.74685 A44 2.64196 0.00000 -0.00014 0.00001 -0.00012 2.64184 A45 0.74694 0.00000 -0.00004 -0.00004 -0.00009 0.74685 A46 2.64194 0.00000 -0.00014 0.00001 -0.00012 2.64182 A47 0.88353 0.00000 -0.00005 -0.00003 -0.00008 0.88344 A48 2.20673 0.00000 -0.00010 0.00004 -0.00006 2.20667 A49 2.20676 0.00000 -0.00010 0.00004 -0.00006 2.20669 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13602 0.00000 0.00002 0.00001 0.00002 3.13604 D3 -3.13603 0.00000 -0.00002 0.00000 -0.00001 -3.13604 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 3.13905 0.00000 -0.00004 -0.00001 -0.00005 3.13899 D6 -0.00449 0.00000 -0.00004 0.00000 -0.00004 -0.00453 D7 -0.00775 0.00000 -0.00002 -0.00002 -0.00004 -0.00779 D8 3.13190 0.00000 -0.00002 0.00000 -0.00003 3.13187 D9 2.64710 0.00000 -0.00002 -0.00001 -0.00003 2.64707 D10 -2.21995 0.00000 -0.00018 -0.00002 -0.00019 -2.22015 D11 0.00776 0.00000 0.00002 0.00000 0.00002 0.00778 D12 -3.13190 0.00000 0.00002 0.00001 0.00003 -3.13187 D13 -3.13904 0.00000 0.00004 0.00001 0.00004 -3.13900 D14 0.00449 0.00000 0.00004 0.00001 0.00005 0.00454 D15 -2.64710 0.00000 0.00002 0.00001 0.00003 -2.64707 D16 2.21987 0.00000 0.00018 0.00002 0.00019 2.22006 D17 3.12774 0.00000 -0.00002 -0.00001 -0.00003 3.12771 D18 -0.00776 0.00000 -0.00002 0.00000 -0.00003 -0.00779 D19 -0.01580 0.00000 -0.00002 -0.00001 -0.00003 -0.01583 D20 3.13189 0.00000 -0.00002 -0.00001 -0.00003 3.13186 D21 1.94134 0.00000 -0.00003 -0.00007 -0.00011 1.94124 D22 -1.19416 0.00000 -0.00004 -0.00007 -0.00010 -1.19426 D23 1.65667 0.00000 0.00001 0.00001 0.00002 1.65669 D24 1.07166 0.00000 0.00001 0.00003 0.00004 1.07170 D25 -0.85583 0.00000 0.00012 0.00001 0.00013 -0.85570 D26 -2.55231 0.00000 0.00001 -0.00003 -0.00002 -2.55233 D27 -3.13733 0.00000 0.00001 -0.00001 0.00000 -3.13732 D28 1.21837 0.00000 0.00012 -0.00002 0.00009 1.21846 D29 3.13508 0.00000 0.00001 -0.00001 0.00000 3.13508 D30 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 -3.13508 0.00000 -0.00001 0.00000 -0.00001 -3.13508 D33 0.00775 0.00000 0.00002 0.00002 0.00004 0.00779 D34 -3.13188 0.00000 0.00002 0.00000 0.00002 -3.13186 D35 1.19415 0.00000 0.00004 0.00007 0.00011 1.19426 D36 -3.12774 0.00000 0.00002 0.00002 0.00004 -3.12771 D37 0.01581 0.00000 0.00002 0.00000 0.00002 0.01583 D38 -1.94134 0.00000 0.00003 0.00007 0.00010 -1.94124 D39 -1.65667 0.00000 -0.00001 -0.00002 -0.00002 -1.65669 D40 -1.07166 0.00000 -0.00001 -0.00004 -0.00005 -1.07170 D41 0.85578 0.00000 -0.00012 -0.00002 -0.00014 0.85565 D42 2.55231 0.00000 -0.00001 0.00003 0.00002 2.55233 D43 3.13732 0.00000 -0.00001 0.00001 0.00000 3.13732 D44 -1.21842 0.00000 -0.00012 0.00002 -0.00009 -1.21851 D45 -3.13819 0.00000 0.00000 0.00000 -0.00001 -3.13820 D46 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D47 -0.00906 0.00000 -0.00001 -0.00001 -0.00002 -0.00908 D48 3.12880 0.00000 -0.00001 -0.00001 -0.00002 3.12879 D49 0.01379 0.00000 0.00002 0.00000 0.00001 0.01380 D50 2.12996 0.00000 0.00006 -0.00001 0.00005 2.13000 D51 -2.08400 0.00000 0.00004 -0.00001 0.00003 -2.08397 D52 -3.13981 0.00000 0.00001 -0.00001 0.00000 -3.13981 D53 -1.02365 0.00000 0.00005 -0.00002 0.00003 -1.02361 D54 1.04558 0.00000 0.00003 -0.00001 0.00002 1.04560 D55 -0.00002 0.00000 0.00000 0.00002 0.00003 0.00000 D56 3.13795 0.00000 0.00001 0.00000 0.00000 3.13795 D57 -3.13797 0.00000 0.00000 0.00002 0.00002 -3.13795 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 3.13821 0.00000 0.00000 -0.00001 -0.00002 3.13819 D60 0.00909 0.00000 0.00001 -0.00002 -0.00002 0.00907 D61 0.00032 0.00000 0.00000 0.00001 0.00001 0.00033 D62 -3.12880 0.00000 0.00001 0.00000 0.00001 -3.12879 D63 -0.01380 0.00000 -0.00001 0.00002 0.00000 -0.01380 D64 -2.12997 0.00000 -0.00006 0.00003 -0.00003 -2.13000 D65 2.08398 0.00000 -0.00004 0.00002 -0.00002 2.08397 D66 3.13981 0.00000 -0.00001 0.00001 0.00000 3.13981 D67 1.02364 0.00000 -0.00005 0.00002 -0.00003 1.02361 D68 -1.04558 0.00000 -0.00003 0.00001 -0.00002 -1.04560 D69 -1.43824 0.00000 0.00013 0.00002 0.00015 -1.43809 D70 -0.58467 0.00000 -0.00016 -0.00002 -0.00018 -0.58485 D71 -0.45120 0.00000 -0.00010 0.00000 -0.00010 -0.45130 D72 -1.57176 0.00000 0.00007 0.00000 0.00007 -1.57169 D73 0.58476 0.00000 0.00016 0.00001 0.00017 0.58493 D74 1.43832 0.00000 -0.00013 -0.00003 -0.00016 1.43817 D75 1.57180 0.00000 -0.00007 -0.00001 -0.00008 1.57172 D76 0.45124 0.00000 0.00010 0.00000 0.00009 0.45133 D77 2.71485 0.00000 0.00014 0.00002 0.00016 2.71501 D78 -2.71477 0.00000 -0.00015 -0.00003 -0.00017 -2.71494 D79 -2.58129 0.00000 -0.00008 -0.00001 -0.00009 -2.58138 D80 2.58133 0.00000 0.00008 0.00000 0.00008 2.58141 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000512 0.001800 YES RMS Displacement 0.000124 0.001200 YES Predicted change in Energy=-9.498690D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0866 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4878 -DE/DX = 0.0 ! ! R4 R(1,22) 3.3866 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0866 -DE/DX = 0.0 ! ! R6 R(3,5) 1.4878 -DE/DX = 0.0 ! ! R7 R(3,22) 3.3866 -DE/DX = 0.0 ! ! R8 R(5,6) 1.4848 -DE/DX = 0.0 ! ! R9 R(5,11) 1.2254 -DE/DX = 0.0 ! ! R10 R(5,22) 3.3815 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0855 -DE/DX = 0.0 ! ! R12 R(6,8) 1.3441 -DE/DX = 0.0 ! ! R13 R(8,9) 1.0855 -DE/DX = 0.0 ! ! R14 R(8,10) 1.4848 -DE/DX = 0.0 ! ! R15 R(10,12) 1.2254 -DE/DX = 0.0 ! ! R16 R(10,22) 3.3815 -DE/DX = 0.0 ! ! R17 R(13,14) 1.3504 -DE/DX = 0.0 ! ! R18 R(13,17) 1.0839 -DE/DX = 0.0 ! ! R19 R(13,21) 1.5064 -DE/DX = 0.0 ! ! R20 R(14,15) 1.4684 -DE/DX = 0.0 ! ! R21 R(14,18) 1.0854 -DE/DX = 0.0 ! ! R22 R(15,16) 1.3504 -DE/DX = 0.0 ! ! R23 R(15,19) 1.0854 -DE/DX = 0.0 ! ! R24 R(16,20) 1.0839 -DE/DX = 0.0 ! ! R25 R(16,21) 1.5064 -DE/DX = 0.0 ! ! R26 R(21,22) 1.1005 -DE/DX = 0.0 ! ! R27 R(21,23) 1.1012 -DE/DX = 0.0 ! ! A1 A(2,1,3) 122.7903 -DE/DX = 0.0 ! ! A2 A(2,1,10) 115.8597 -DE/DX = 0.0 ! ! A3 A(2,1,22) 115.6476 -DE/DX = 0.0 ! ! A4 A(3,1,10) 121.3493 -DE/DX = 0.0 ! ! A5 A(1,3,4) 122.7903 -DE/DX = 0.0 ! ! A6 A(1,3,5) 121.3493 -DE/DX = 0.0 ! ! A7 A(4,3,5) 115.8597 -DE/DX = 0.0 ! ! A8 A(4,3,22) 115.6475 -DE/DX = 0.0 ! ! A9 A(3,5,6) 117.2473 -DE/DX = 0.0 ! ! A10 A(3,5,11) 121.1243 -DE/DX = 0.0 ! ! A11 A(6,5,11) 121.6283 -DE/DX = 0.0 ! ! A12 A(6,5,22) 76.4144 -DE/DX = 0.0 ! ! A13 A(11,5,22) 115.7879 -DE/DX = 0.0 ! ! A14 A(5,6,7) 115.909 -DE/DX = 0.0 ! ! A15 A(5,6,8) 121.4019 -DE/DX = 0.0 ! ! A16 A(7,6,8) 122.6881 -DE/DX = 0.0 ! ! A17 A(6,8,9) 122.6881 -DE/DX = 0.0 ! ! A18 A(6,8,10) 121.4019 -DE/DX = 0.0 ! ! A19 A(9,8,10) 115.9091 -DE/DX = 0.0 ! ! A20 A(1,10,8) 117.2473 -DE/DX = 0.0 ! ! A21 A(1,10,12) 121.1243 -DE/DX = 0.0 ! ! A22 A(8,10,12) 121.6283 -DE/DX = 0.0 ! ! A23 A(8,10,22) 76.4145 -DE/DX = 0.0 ! ! A24 A(12,10,22) 115.7883 -DE/DX = 0.0 ! ! A25 A(14,13,17) 126.9667 -DE/DX = 0.0 ! ! A26 A(14,13,21) 109.0283 -DE/DX = 0.0 ! ! A27 A(17,13,21) 124.001 -DE/DX = 0.0 ! ! A28 A(13,14,15) 109.33 -DE/DX = 0.0 ! ! A29 A(13,14,18) 126.2599 -DE/DX = 0.0 ! ! A30 A(15,14,18) 124.4098 -DE/DX = 0.0 ! ! A31 A(14,15,16) 109.3299 -DE/DX = 0.0 ! ! A32 A(14,15,19) 124.4098 -DE/DX = 0.0 ! ! A33 A(16,15,19) 126.2599 -DE/DX = 0.0 ! ! A34 A(15,16,20) 126.9667 -DE/DX = 0.0 ! ! A35 A(15,16,21) 109.0283 -DE/DX = 0.0 ! ! A36 A(20,16,21) 124.001 -DE/DX = 0.0 ! ! A37 A(13,21,16) 103.2768 -DE/DX = 0.0 ! ! A38 A(13,21,22) 112.3221 -DE/DX = 0.0 ! ! A39 A(13,21,23) 111.7062 -DE/DX = 0.0 ! ! A40 A(16,21,22) 112.3219 -DE/DX = 0.0 ! ! A41 A(16,21,23) 111.7063 -DE/DX = 0.0 ! ! A42 A(22,21,23) 105.6879 -DE/DX = 0.0 ! ! A43 A(1,22,5) 42.7965 -DE/DX = 0.0 ! ! A44 A(1,22,21) 151.3731 -DE/DX = 0.0 ! ! A45 A(3,22,10) 42.7965 -DE/DX = 0.0 ! ! A46 A(3,22,21) 151.372 -DE/DX = 0.0 ! ! A47 A(5,22,10) 50.6224 -DE/DX = 0.0 ! ! A48 A(5,22,21) 126.4364 -DE/DX = 0.0 ! ! A49 A(10,22,21) 126.4378 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.6808 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) -179.6811 -DE/DX = 0.0 ! ! D4 D(10,1,3,5) -0.0004 -DE/DX = 0.0 ! ! D5 D(2,1,10,8) 179.8541 -DE/DX = 0.0 ! ! D6 D(2,1,10,12) -0.2575 -DE/DX = 0.0 ! ! D7 D(3,1,10,8) -0.4438 -DE/DX = 0.0 ! ! D8 D(3,1,10,12) 179.4446 -DE/DX = 0.0 ! ! D9 D(2,1,22,5) 151.6677 -DE/DX = 0.0 ! ! D10 D(2,1,22,21) -127.1939 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) 0.4445 -DE/DX = 0.0 ! ! D12 D(1,3,5,11) -179.4447 -DE/DX = 0.0 ! ! D13 D(4,3,5,6) -179.8538 -DE/DX = 0.0 ! ! D14 D(4,3,5,11) 0.2571 -DE/DX = 0.0 ! ! D15 D(4,3,22,10) -151.6677 -DE/DX = 0.0 ! ! D16 D(4,3,22,21) 127.189 -DE/DX = 0.0 ! ! D17 D(3,5,6,7) 179.2062 -DE/DX = 0.0 ! ! D18 D(3,5,6,8) -0.4446 -DE/DX = 0.0 ! ! D19 D(11,5,6,7) -0.9053 -DE/DX = 0.0 ! ! D20 D(11,5,6,8) 179.444 -DE/DX = 0.0 ! ! D21 D(22,5,6,7) 111.2306 -DE/DX = 0.0 ! ! D22 D(22,5,6,8) -68.4202 -DE/DX = 0.0 ! ! D23 D(6,5,22,1) 94.9203 -DE/DX = 0.0 ! ! D24 D(6,5,22,10) 61.4014 -DE/DX = 0.0 ! ! D25 D(6,5,22,21) -49.0355 -DE/DX = 0.0 ! ! D26 D(11,5,22,1) -146.2366 -DE/DX = 0.0 ! ! D27 D(11,5,22,10) -179.7555 -DE/DX = 0.0 ! ! D28 D(11,5,22,21) 69.8076 -DE/DX = 0.0 ! ! D29 D(5,6,8,9) 179.6269 -DE/DX = 0.0 ! ! D30 D(5,6,8,10) 0.0002 -DE/DX = 0.0 ! ! D31 D(7,6,8,9) 0.0001 -DE/DX = 0.0 ! ! D32 D(7,6,8,10) -179.6266 -DE/DX = 0.0 ! ! D33 D(6,8,10,1) 0.4442 -DE/DX = 0.0 ! ! D34 D(6,8,10,12) -179.4437 -DE/DX = 0.0 ! ! D35 D(6,8,10,22) 68.42 -DE/DX = 0.0 ! ! D36 D(9,8,10,1) -179.2065 -DE/DX = 0.0 ! ! D37 D(9,8,10,12) 0.9056 -DE/DX = 0.0 ! ! D38 D(9,8,10,22) -111.2307 -DE/DX = 0.0 ! ! D39 D(8,10,22,3) -94.9203 -DE/DX = 0.0 ! ! D40 D(8,10,22,5) -61.4013 -DE/DX = 0.0 ! ! D41 D(8,10,22,21) 49.0328 -DE/DX = 0.0 ! ! D42 D(12,10,22,3) 146.2366 -DE/DX = 0.0 ! ! D43 D(12,10,22,5) 179.7555 -DE/DX = 0.0 ! ! D44 D(12,10,22,21) -69.8104 -DE/DX = 0.0 ! ! D45 D(17,13,14,15) -179.805 -DE/DX = 0.0 ! ! D46 D(17,13,14,18) -0.0189 -DE/DX = 0.0 ! ! D47 D(21,13,14,15) -0.519 -DE/DX = 0.0 ! ! D48 D(21,13,14,18) 179.2672 -DE/DX = 0.0 ! ! D49 D(14,13,21,16) 0.7901 -DE/DX = 0.0 ! ! D50 D(14,13,21,22) 122.0375 -DE/DX = 0.0 ! ! D51 D(14,13,21,23) -119.4044 -DE/DX = 0.0 ! ! D52 D(17,13,21,16) -179.8979 -DE/DX = 0.0 ! ! D53 D(17,13,21,22) -58.6506 -DE/DX = 0.0 ! ! D54 D(17,13,21,23) 59.9076 -DE/DX = 0.0 ! ! D55 D(13,14,15,16) -0.0012 -DE/DX = 0.0 ! ! D56 D(13,14,15,19) 179.7912 -DE/DX = 0.0 ! ! D57 D(18,14,15,16) -179.7922 -DE/DX = 0.0 ! ! D58 D(18,14,15,19) 0.0003 -DE/DX = 0.0 ! ! D59 D(14,15,16,20) 179.8061 -DE/DX = 0.0 ! ! D60 D(14,15,16,21) 0.5209 -DE/DX = 0.0 ! ! D61 D(19,15,16,20) 0.0184 -DE/DX = 0.0 ! ! D62 D(19,15,16,21) -179.2668 -DE/DX = 0.0 ! ! D63 D(15,16,21,13) -0.7909 -DE/DX = 0.0 ! ! D64 D(15,16,21,22) -122.0383 -DE/DX = 0.0 ! ! D65 D(15,16,21,23) 119.4035 -DE/DX = 0.0 ! ! D66 D(20,16,21,13) 179.898 -DE/DX = 0.0 ! ! D67 D(20,16,21,22) 58.6505 -DE/DX = 0.0 ! ! D68 D(20,16,21,23) -59.9076 -DE/DX = 0.0 ! ! D69 D(13,21,22,1) -82.405 -DE/DX = 0.0 ! ! D70 D(13,21,22,3) -33.4992 -DE/DX = 0.0 ! ! D71 D(13,21,22,5) -25.8518 -DE/DX = 0.0 ! ! D72 D(13,21,22,10) -90.0552 -DE/DX = 0.0 ! ! D73 D(16,21,22,1) 33.5041 -DE/DX = 0.0 ! ! D74 D(16,21,22,3) 82.4099 -DE/DX = 0.0 ! ! D75 D(16,21,22,5) 90.0573 -DE/DX = 0.0 ! ! D76 D(16,21,22,10) 25.8539 -DE/DX = 0.0 ! ! D77 D(23,21,22,1) 155.5496 -DE/DX = 0.0 ! ! D78 D(23,21,22,3) -155.5447 -DE/DX = 0.0 ! ! D79 D(23,21,22,5) -147.8972 -DE/DX = 0.0 ! ! D80 D(23,21,22,10) 147.8994 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.492266 0.670815 0.407412 2 1 0 -3.159574 1.259053 1.031431 3 6 0 -2.491804 -0.672500 0.407403 4 1 0 -3.158709 -1.261205 1.031413 5 6 0 -1.568466 -1.446214 -0.465743 6 6 0 -0.641050 -0.672267 -1.329142 7 1 0 0.031935 -1.258267 -1.947188 8 6 0 -0.641510 0.671878 -1.329131 9 1 0 0.031072 1.258348 -1.947168 10 6 0 -1.569453 1.445176 -0.465716 11 8 0 -1.578509 -2.671576 -0.469848 12 8 0 -1.580339 2.670531 -0.469805 13 6 0 2.183842 -1.180502 0.919385 14 6 0 2.928239 -0.733245 -0.114792 15 6 0 2.927782 0.735180 -0.114764 16 6 0 2.183086 1.181935 0.919415 17 1 0 1.994680 -2.213515 1.187607 18 1 0 3.454266 -1.346430 -0.839618 19 1 0 3.453425 1.348720 -0.839569 20 1 0 1.993264 2.214820 1.187662 21 6 0 1.647746 0.000536 1.685630 22 1 0 0.548584 0.000185 1.738877 23 1 0 1.996459 0.000633 2.730163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086611 0.000000 3 C 1.343315 2.136873 0.000000 4 H 2.136873 2.520258 1.086611 0.000000 5 C 2.469336 3.477302 1.487807 2.191934 0.000000 6 C 2.871670 3.955410 2.537888 3.501096 1.484773 7 H 3.954375 5.039325 3.500925 4.364891 2.188900 8 C 2.537888 3.501096 2.871670 3.955409 2.467995 9 H 3.500925 4.364891 3.954375 5.039325 3.473874 10 C 1.487807 2.191934 2.469336 3.477301 2.891390 11 O 3.574369 4.494825 2.366428 2.596144 1.225410 12 O 2.366428 2.596143 3.574369 4.494825 4.116764 13 C 5.055242 5.875038 4.730946 5.344334 4.008615 14 C 5.623695 6.507268 5.445479 6.216386 4.566382 15 C 5.445524 6.216439 5.623712 6.507276 5.009782 16 C 4.730993 5.344390 5.055262 5.875052 4.785391 17 H 5.390803 6.216869 4.807493 5.242968 4.002290 18 H 6.401999 7.350663 6.112691 6.873096 5.037615 19 H 6.112753 6.873168 6.402032 7.350686 5.759409 20 H 4.807568 5.243056 5.390849 6.216911 5.368690 21 C 4.384383 5.012203 4.384372 5.012185 4.131042 22 H 3.386638 3.979406 3.386634 3.979401 3.381467 23 H 5.098330 5.572611 5.098317 5.572588 5.001587 6 7 8 9 10 6 C 0.000000 7 H 1.085488 0.000000 8 C 1.344145 2.135645 0.000000 9 H 2.135645 2.516615 1.085488 0.000000 10 C 2.467995 3.473874 1.484773 2.188901 0.000000 11 O 2.369483 2.602595 3.577012 4.496391 4.116764 12 O 3.577013 4.496391 2.369483 2.602596 1.225410 13 C 3.646120 3.585247 4.058294 4.335843 4.785385 14 C 3.770701 3.467261 4.023940 3.964545 5.009780 15 C 4.023952 3.964535 3.770749 3.467324 4.566441 16 C 4.058302 4.335833 3.646157 3.585289 4.008669 17 H 3.956836 3.819923 4.648545 5.073106 5.368663 18 H 4.179204 3.598171 4.592230 4.441823 5.759394 19 H 4.592254 4.441824 4.179268 3.598255 5.037695 20 H 4.648568 5.073109 3.956887 3.819973 4.002370 21 C 3.844490 4.170467 3.844500 4.170485 4.131059 22 H 3.358596 3.929084 3.358597 3.929087 3.381466 23 H 4.887454 5.227026 4.887466 5.227047 5.001607 11 12 13 14 15 11 O 0.000000 12 O 5.342107 0.000000 13 C 4.278849 5.561417 0.000000 14 C 4.918736 5.660299 1.350441 0.000000 15 C 5.660276 4.918820 2.300598 1.468425 0.000000 16 C 5.561402 4.278926 2.362437 2.300598 1.350440 17 H 3.965433 6.275482 1.083901 2.181508 3.355839 18 H 5.217428 6.451355 2.176144 1.085391 2.266208 19 H 6.451343 5.217537 3.332075 2.266208 1.085391 20 H 6.275489 3.965540 3.411232 3.355838 2.181508 21 C 4.711156 4.711190 1.506445 2.328006 2.328006 22 H 4.067099 4.067105 2.177074 3.104314 3.104318 23 H 5.491919 5.491961 2.170048 3.082298 3.082294 16 17 18 19 20 16 C 0.000000 17 H 3.411232 0.000000 18 H 3.332075 2.644214 0.000000 19 H 2.176144 4.350505 2.695150 0.000000 20 H 1.083901 4.428336 4.350505 2.644214 0.000000 21 C 1.506446 2.295737 3.384480 3.384480 2.295737 22 H 2.177073 2.701029 4.111568 4.111573 2.701027 23 H 2.170049 2.698506 4.084497 4.084492 2.698507 21 22 23 21 C 0.000000 22 H 1.100451 0.000000 23 H 1.101204 1.754705 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.347590 -0.671639 -0.835327 2 1 0 -2.897396 -1.260102 -1.564812 3 6 0 -2.347568 0.671676 -0.835328 4 1 0 -2.897357 1.260156 -1.564813 5 6 0 -1.588472 1.445702 0.183606 6 6 0 -0.823184 0.672068 1.193744 7 1 0 -0.266758 1.258295 1.918321 8 6 0 -0.823204 -0.672077 1.193743 9 1 0 -0.266795 -1.258320 1.918321 10 6 0 -1.588510 -1.445688 0.183602 11 8 0 -1.599465 2.671061 0.185841 12 8 0 -1.599544 -2.671046 0.185839 13 6 0 2.346278 1.181206 -0.535267 14 6 0 2.901789 0.734204 0.611592 15 6 0 2.901816 -0.734221 0.611584 16 6 0 2.346298 -1.181230 -0.535268 17 1 0 2.205754 2.214155 -0.832103 18 1 0 3.295069 1.347570 1.416071 19 1 0 3.295115 -1.347580 1.416058 20 1 0 2.205790 -2.214181 -0.832106 21 6 0 1.950389 -0.000015 -1.382242 22 1 0 0.876778 -0.000025 -1.623806 23 1 0 2.473613 -0.000009 -2.351203 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0441948 0.5989570 0.4625412 ********************************************************************** 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) (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) (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 -- -19.15979 -19.15979 -10.29440 -10.29439 -10.22832 Alpha occ. eigenvalues -- -10.22750 -10.22397 -10.22316 -10.19520 -10.18747 Alpha occ. eigenvalues -- -10.18720 -10.18621 -10.18617 -1.05523 -1.05327 Alpha occ. eigenvalues -- -0.85666 -0.85444 -0.78834 -0.70501 -0.70454 Alpha occ. eigenvalues -- -0.70315 -0.63704 -0.60199 -0.55316 -0.53147 Alpha occ. eigenvalues -- -0.51451 -0.50878 -0.50297 -0.48252 -0.46035 Alpha occ. eigenvalues -- -0.44459 -0.43468 -0.43082 -0.41550 -0.40502 Alpha occ. eigenvalues -- -0.39953 -0.39711 -0.37558 -0.36127 -0.35928 Alpha occ. eigenvalues -- -0.30661 -0.30143 -0.29215 -0.27412 -0.26593 Alpha occ. eigenvalues -- -0.21947 Alpha virt. eigenvalues -- -0.12512 -0.02104 -0.01838 0.01617 0.08058 Alpha virt. eigenvalues -- 0.09275 0.10576 0.12020 0.13558 0.13883 Alpha virt. eigenvalues -- 0.14615 0.16410 0.16698 0.16834 0.16873 Alpha virt. eigenvalues -- 0.17988 0.18401 0.20049 0.23317 0.24230 Alpha virt. eigenvalues -- 0.27493 0.28118 0.33091 0.34171 0.35129 Alpha virt. eigenvalues -- 0.35326 0.43662 0.44455 0.45046 0.46643 Alpha virt. eigenvalues -- 0.48789 0.50315 0.51434 0.52815 0.53586 Alpha virt. eigenvalues -- 0.55434 0.56797 0.57707 0.59698 0.59705 Alpha virt. eigenvalues -- 0.60012 0.60876 0.62159 0.63970 0.64830 Alpha virt. eigenvalues -- 0.65018 0.66480 0.67390 0.69795 0.70241 Alpha virt. eigenvalues -- 0.71668 0.73383 0.75492 0.76356 0.76462 Alpha virt. eigenvalues -- 0.79743 0.81087 0.82789 0.83912 0.84135 Alpha virt. eigenvalues -- 0.84573 0.85400 0.87039 0.87188 0.88042 Alpha virt. eigenvalues -- 0.88290 0.91764 0.92617 0.92959 0.95184 Alpha virt. eigenvalues -- 0.97069 0.97962 1.00136 1.01123 1.02253 Alpha virt. eigenvalues -- 1.04758 1.05037 1.09539 1.11250 1.14586 Alpha virt. eigenvalues -- 1.17777 1.19396 1.20793 1.26182 1.27159 Alpha virt. eigenvalues -- 1.28311 1.37520 1.38070 1.39260 1.40133 Alpha virt. eigenvalues -- 1.41643 1.41792 1.42460 1.44624 1.45866 Alpha virt. eigenvalues -- 1.46681 1.49507 1.51579 1.53504 1.65463 Alpha virt. eigenvalues -- 1.68754 1.68780 1.75368 1.80288 1.80768 Alpha virt. eigenvalues -- 1.80781 1.83277 1.83295 1.86017 1.87359 Alpha virt. eigenvalues -- 1.89053 1.89972 1.91066 1.91979 1.94371 Alpha virt. eigenvalues -- 1.98253 2.02519 2.02835 2.03730 2.04344 Alpha virt. eigenvalues -- 2.05387 2.05538 2.09579 2.09816 2.13421 Alpha virt. eigenvalues -- 2.15461 2.22138 2.25113 2.26235 2.27694 Alpha virt. eigenvalues -- 2.29369 2.31196 2.32815 2.38367 2.47935 Alpha virt. eigenvalues -- 2.48742 2.49488 2.56643 2.57164 2.58354 Alpha virt. eigenvalues -- 2.59887 2.60501 2.61805 2.63043 2.67845 Alpha virt. eigenvalues -- 2.69772 2.75742 2.79647 2.81154 2.93593 Alpha virt. eigenvalues -- 2.94746 2.95046 2.98788 3.00661 3.16888 Alpha virt. eigenvalues -- 3.28724 3.92564 3.95550 4.07139 4.07936 Alpha virt. eigenvalues -- 4.12708 4.16598 4.19865 4.30146 4.35408 Alpha virt. eigenvalues -- 4.44211 4.46508 4.50706 4.76862 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15979 -19.15979 -10.29440 -10.29439 -10.22832 1 1 C 1S 0.00001 0.00002 -0.00129 0.00137 0.70183 2 2S 0.00015 0.00015 0.00050 -0.00028 0.03476 3 2PX -0.00001 0.00002 0.00008 -0.00012 0.00012 4 2PY -0.00003 0.00010 -0.00011 -0.00009 -0.00015 5 2PZ -0.00001 0.00002 0.00011 -0.00018 0.00011 6 3S -0.00343 -0.00029 -0.01309 0.00291 -0.00717 7 3PX -0.00107 -0.00050 -0.00370 0.00134 -0.00059 8 3PY -0.00173 -0.00060 -0.00426 0.00059 0.00070 9 3PZ -0.00142 -0.00065 -0.00491 0.00182 -0.00074 10 4XX 0.00000 0.00003 0.00025 -0.00023 -0.00687 11 4YY -0.00009 -0.00002 0.00027 -0.00021 -0.00670 12 4ZZ -0.00002 0.00001 0.00026 -0.00023 -0.00685 13 4XY 0.00002 0.00000 -0.00011 0.00009 0.00002 14 4XZ -0.00003 -0.00005 0.00003 -0.00001 0.00004 15 4YZ 0.00002 0.00000 -0.00014 0.00013 0.00003 16 2 H 1S -0.00008 -0.00005 -0.00018 0.00006 -0.00028 17 2S -0.00067 -0.00049 -0.00168 0.00081 0.00124 18 3 C 1S -0.00001 0.00002 0.00129 0.00136 0.70179 19 2S -0.00014 0.00016 -0.00050 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186 4XY 0.00387 187 4XZ 0.00497 188 4YZ 0.01073 189 17 H 1S 0.52837 190 2S 0.33186 191 18 H 1S 0.53098 192 2S 0.34002 193 19 H 1S 0.53098 194 2S 0.34002 195 20 H 1S 0.52837 196 2S 0.33186 197 21 C 1S 1.99209 198 2S 0.68518 199 2PX 0.71220 200 2PY 0.69054 201 2PZ 0.72355 202 3S 0.59558 203 3PX 0.33604 204 3PY 0.26762 205 3PZ 0.31881 206 4XX 0.00693 207 4YY -0.00606 208 4ZZ 0.00426 209 4XY 0.00669 210 4XZ 0.00715 211 4YZ 0.00948 212 22 H 1S 0.51916 213 2S 0.31920 214 23 H 1S 0.51740 215 2S 0.30953 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.243339 0.345353 0.412033 -0.032635 -0.006954 -0.002337 2 H 0.345353 0.546550 -0.032635 -0.006189 0.003053 -0.000652 3 C 0.412033 -0.032635 5.243339 0.345353 0.364475 -0.106537 4 H -0.032635 -0.006189 0.345353 0.546550 -0.031675 0.006237 5 C -0.006954 0.003053 0.364475 -0.031675 4.421295 0.369598 6 C -0.002337 -0.000652 -0.106537 0.006237 0.369598 5.222329 7 H -0.000667 0.000014 0.006295 -0.000122 -0.032280 0.345978 8 C -0.106538 0.006237 -0.002337 -0.000652 -0.005295 0.414062 9 H 0.006295 -0.000122 -0.000667 0.000014 0.003192 -0.032306 10 C 0.364475 -0.031675 -0.006954 0.003053 -0.026315 -0.005295 11 O 0.006035 -0.000065 -0.065744 0.001363 0.507186 -0.064876 12 O -0.065744 0.001363 0.006035 -0.000065 -0.000087 0.005988 13 C -0.000092 0.000000 0.000138 0.000004 0.000538 0.003053 14 C -0.000007 0.000000 0.000015 0.000000 -0.000027 0.001380 15 C 0.000015 0.000000 -0.000007 0.000000 0.000014 -0.000966 16 C 0.000138 0.000004 -0.000092 0.000000 0.000074 -0.002195 17 H -0.000003 0.000000 0.000004 0.000000 0.000118 -0.000151 18 H 0.000000 0.000000 0.000000 0.000000 -0.000001 -0.000034 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000005 20 H 0.000004 0.000000 -0.000003 0.000000 0.000001 -0.000021 21 C -0.000571 -0.000002 -0.000571 -0.000002 -0.000146 0.000346 22 H 0.002375 0.000017 0.002376 0.000017 0.000478 0.000516 23 H 0.000003 0.000000 0.000003 0.000000 -0.000003 0.000036 7 8 9 10 11 12 1 C -0.000667 -0.106538 0.006295 0.364475 0.006035 -0.065744 2 H 0.000014 0.006237 -0.000122 -0.031675 -0.000065 0.001363 3 C 0.006295 -0.002337 -0.000667 -0.006954 -0.065744 0.006035 4 H -0.000122 -0.000652 0.000014 0.003053 0.001363 -0.000065 5 C -0.032280 -0.005295 0.003192 -0.026315 0.507186 -0.000087 6 C 0.345978 0.414062 -0.032306 -0.005295 -0.064876 0.005988 7 H 0.543670 -0.032306 -0.006332 0.003192 0.000867 -0.000061 8 C -0.032306 5.222330 0.345978 0.369599 0.005988 -0.064877 9 H -0.006332 0.345978 0.543670 -0.032280 -0.000061 0.000867 10 C 0.003192 0.369599 -0.032280 4.421295 -0.000087 0.507186 11 O 0.000867 0.005988 -0.000061 -0.000087 8.069343 0.000000 12 O -0.000061 -0.064877 0.000867 0.507186 0.000000 8.069343 13 C 0.001182 -0.002195 -0.000108 0.000074 -0.000205 0.000003 14 C 0.001549 -0.000966 -0.000123 0.000014 -0.000022 0.000001 15 C -0.000123 0.001380 0.001549 -0.000027 0.000001 -0.000022 16 C -0.000108 0.003053 0.001182 0.000538 0.000003 -0.000205 17 H 0.000034 -0.000021 -0.000001 0.000001 0.000090 0.000000 18 H 0.000120 -0.000005 -0.000004 0.000000 0.000000 0.000000 19 H -0.000004 -0.000034 0.000120 -0.000001 0.000000 0.000000 20 H -0.000001 -0.000151 0.000034 0.000118 0.000000 0.000090 21 C -0.000024 0.000346 -0.000024 -0.000146 -0.000007 -0.000007 22 H -0.000036 0.000516 -0.000036 0.000478 -0.000096 -0.000096 23 H 0.000001 0.000036 0.000001 -0.000003 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000092 -0.000007 0.000015 0.000138 -0.000003 0.000000 2 H 0.000000 0.000000 0.000000 0.000004 0.000000 0.000000 3 C 0.000138 0.000015 -0.000007 -0.000092 0.000004 0.000000 4 H 0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000538 -0.000027 0.000014 0.000074 0.000118 -0.000001 6 C 0.003053 0.001380 -0.000966 -0.002195 -0.000151 -0.000034 7 H 0.001182 0.001549 -0.000123 -0.000108 0.000034 0.000120 8 C -0.002195 -0.000966 0.001380 0.003053 -0.000021 -0.000005 9 H -0.000108 -0.000123 0.001549 0.001182 -0.000001 -0.000004 10 C 0.000074 0.000014 -0.000027 0.000538 0.000001 0.000000 11 O -0.000205 -0.000022 0.000001 0.000003 0.000090 0.000000 12 O 0.000003 0.000001 -0.000022 -0.000205 0.000000 0.000000 13 C 4.954229 0.655700 -0.035128 -0.096737 0.365427 -0.052343 14 C 0.655700 4.851213 0.433088 -0.035128 -0.038664 0.362748 15 C -0.035128 0.433088 4.851213 0.655700 0.005777 -0.047203 16 C -0.096737 -0.035128 0.655700 4.954229 0.004564 0.005246 17 H 0.365427 -0.038664 0.005777 0.004564 0.575186 -0.004134 18 H -0.052343 0.362748 -0.047203 0.005246 -0.004134 0.600585 19 H 0.005246 -0.047203 0.362748 -0.052343 -0.000149 -0.001940 20 H 0.004564 0.005777 -0.038664 0.365427 -0.000087 -0.000149 21 C 0.382762 -0.071440 -0.071440 0.382762 -0.048319 0.008464 22 H -0.027064 0.000909 0.000910 -0.027064 0.000175 -0.000172 23 H -0.024875 0.000401 0.000401 -0.024875 0.000387 -0.000180 19 20 21 22 23 1 C 0.000000 0.000004 -0.000571 0.002375 0.000003 2 H 0.000000 0.000000 -0.000002 0.000017 0.000000 3 C 0.000000 -0.000003 -0.000571 0.002376 0.000003 4 H 0.000000 0.000000 -0.000002 0.000017 0.000000 5 C 0.000000 0.000001 -0.000146 0.000478 -0.000003 6 C -0.000005 -0.000021 0.000346 0.000516 0.000036 7 H -0.000004 -0.000001 -0.000024 -0.000036 0.000001 8 C -0.000034 -0.000151 0.000346 0.000516 0.000036 9 H 0.000120 0.000034 -0.000024 -0.000036 0.000001 10 C -0.000001 0.000118 -0.000146 0.000478 -0.000003 11 O 0.000000 0.000000 -0.000007 -0.000096 0.000000 12 O 0.000000 0.000090 -0.000007 -0.000096 0.000000 13 C 0.005246 0.004564 0.382762 -0.027064 -0.024875 14 C -0.047203 0.005777 -0.071440 0.000909 0.000401 15 C 0.362748 -0.038664 -0.071440 0.000910 0.000401 16 C -0.052343 0.365427 0.382762 -0.027064 -0.024875 17 H -0.000149 -0.000087 -0.048319 0.000175 0.000387 18 H -0.001940 -0.000149 0.008464 -0.000172 -0.000180 19 H 0.600585 -0.004134 0.008464 -0.000172 -0.000180 20 H -0.004134 0.575187 -0.048320 0.000175 0.000387 21 C 0.008464 -0.048320 5.115678 0.343675 0.348578 22 H -0.000172 0.000175 0.343675 0.573583 -0.033101 23 H -0.000180 0.000387 0.348578 -0.033101 0.559908 Mulliken charges: 1 1 C -0.164519 2 H 0.168749 3 C -0.164519 4 H 0.168749 5 C 0.432759 6 C -0.154146 7 H 0.169161 8 C -0.154147 9 H 0.169162 10 C 0.432759 11 O -0.459712 12 O -0.459713 13 C -0.134172 14 C -0.119216 15 C -0.119215 16 C -0.134172 17 H 0.139767 18 H 0.129002 19 H 0.129002 20 H 0.139767 21 C -0.350058 22 H 0.161635 23 H 0.173075 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004230 3 C 0.004230 5 C 0.432759 6 C 0.015015 8 C 0.015014 10 C 0.432759 11 O -0.459712 12 O -0.459713 13 C 0.005596 14 C 0.009786 15 C 0.009787 16 C 0.005595 21 C -0.015348 Electronic spatial extent (au): = 2511.0035 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3507 Y= 0.0000 Z= -0.4338 Tot= 0.5579 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.2182 YY= -88.8844 ZZ= -67.3979 XY= -0.0003 XZ= 4.2819 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2820 YY= -12.3843 ZZ= 9.1023 XY= -0.0003 XZ= 4.2819 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -32.4138 YYY= -0.0003 ZZZ= 1.7127 XYY= 28.4110 XXY= 0.0008 XXZ= -3.2249 XZZ= -1.9743 YZZ= 0.0001 YYZ= -3.6305 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2010.5423 YYYY= -1070.9381 ZZZZ= -394.7415 XXXY= -0.0020 XXXZ= 62.2981 YYYX= -0.0020 YYYZ= -0.0002 ZZZX= 9.3269 ZZZY= -0.0002 XXYY= -507.9708 XXZZ= -358.9880 YYZZ= -208.1376 XXYZ= -0.0002 YYXZ= 11.5979 ZZXY= 0.0002 N-N= 7.107761049194D+02 E-N=-2.760127303536D+03 KE= 5.701679500523D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.159791 29.025766 2 O -19.159789 29.027392 3 O -10.294398 15.887233 4 O -10.294389 15.884834 5 O -10.228317 15.872513 6 O -10.227499 15.886833 7 O -10.223970 15.872573 8 O -10.223158 15.886999 9 O -10.195196 15.883693 10 O -10.187471 15.873345 11 O -10.187196 15.878694 12 O -10.186212 15.884694 13 O -10.186174 15.886245 14 O -1.055232 2.617342 15 O -1.053269 2.660782 16 O -0.856659 1.564538 17 O -0.854444 1.497723 18 O -0.788342 1.636438 19 O -0.705008 1.659081 20 O -0.704537 1.468765 21 O -0.703152 1.832213 22 O -0.637041 1.416166 23 O -0.601990 1.538853 24 O -0.553164 1.361752 25 O -0.531471 1.323660 26 O -0.514509 0.978539 27 O -0.508778 1.473020 28 O -0.502971 1.753527 29 O -0.482523 1.677527 30 O -0.460346 1.203045 31 O -0.444588 1.055958 32 O -0.434682 2.107843 33 O -0.430817 1.156340 34 O -0.415497 2.052036 35 O -0.405023 1.673808 36 O -0.399531 1.330984 37 O -0.397113 1.542742 38 O -0.375577 1.390919 39 O -0.361266 1.331534 40 O -0.359278 1.318644 41 O -0.306611 1.037339 42 O -0.301435 1.630330 43 O -0.292150 1.202552 44 O -0.274120 2.407801 45 O -0.265928 2.265343 46 O -0.219475 1.166020 47 V -0.125117 1.835385 48 V -0.021040 1.352672 49 V -0.018375 1.266243 50 V 0.016173 1.970378 51 V 0.080580 1.403737 52 V 0.092745 1.010730 53 V 0.105763 0.957010 54 V 0.120200 0.993763 55 V 0.135577 1.014236 56 V 0.138826 1.960647 57 V 0.146150 1.133516 58 V 0.164103 1.028208 59 V 0.166984 1.005599 60 V 0.168344 1.207739 61 V 0.168733 1.140410 62 V 0.179876 2.098452 63 V 0.184007 1.218307 64 V 0.200486 1.565695 65 V 0.233166 1.348753 66 V 0.242297 1.607590 67 V 0.274933 1.659420 68 V 0.281181 1.902992 69 V 0.330912 1.354778 70 V 0.341714 1.884700 71 V 0.351290 2.029484 72 V 0.353261 2.195529 73 V 0.436616 1.815969 74 V 0.444555 1.863343 75 V 0.450458 2.436702 76 V 0.466435 2.154328 77 V 0.487889 1.763140 78 V 0.503153 2.062651 79 V 0.514340 1.980158 80 V 0.528152 2.069257 81 V 0.535858 1.980587 82 V 0.554337 1.789348 83 V 0.567973 1.829940 84 V 0.577073 2.184048 85 V 0.596978 2.212441 86 V 0.597049 1.859626 87 V 0.600117 2.315181 88 V 0.608763 2.194212 89 V 0.621587 2.465602 90 V 0.639705 2.895004 91 V 0.648296 2.089401 92 V 0.650181 3.249450 93 V 0.664797 2.336035 94 V 0.673895 2.508605 95 V 0.697952 2.489179 96 V 0.702408 2.244951 97 V 0.716684 2.454646 98 V 0.733830 2.012834 99 V 0.754925 2.219499 100 V 0.763564 2.294416 101 V 0.764624 2.483096 102 V 0.797430 2.281535 103 V 0.810865 2.435011 104 V 0.827886 2.814168 105 V 0.839117 2.750691 106 V 0.841348 2.439043 107 V 0.845733 2.795188 108 V 0.854005 2.770433 109 V 0.870391 2.615896 110 V 0.871879 2.515896 111 V 0.880416 2.662967 112 V 0.882900 2.517138 113 V 0.917641 2.442320 114 V 0.926171 2.483340 115 V 0.929585 2.554074 116 V 0.951844 2.759970 117 V 0.970694 2.306127 118 V 0.979620 2.358409 119 V 1.001363 3.074573 120 V 1.011235 3.421047 121 V 1.022532 2.611001 122 V 1.047575 2.900337 123 V 1.050367 2.303595 124 V 1.095391 3.114351 125 V 1.112503 2.305991 126 V 1.145859 2.346238 127 V 1.177769 2.347808 128 V 1.193961 2.280869 129 V 1.207931 2.369105 130 V 1.261824 2.543299 131 V 1.271589 2.446621 132 V 1.283112 2.540274 133 V 1.375205 2.532894 134 V 1.380697 2.503181 135 V 1.392599 2.547511 136 V 1.401333 2.594981 137 V 1.416435 2.588724 138 V 1.417919 2.639722 139 V 1.424598 2.650187 140 V 1.446244 2.488215 141 V 1.458661 2.574922 142 V 1.466806 2.660784 143 V 1.495068 2.612918 144 V 1.515789 2.674591 145 V 1.535036 2.746417 146 V 1.654627 3.228306 147 V 1.687536 2.958687 148 V 1.687799 2.967329 149 V 1.753684 2.802267 150 V 1.802884 2.949392 151 V 1.807678 2.862268 152 V 1.807812 3.201530 153 V 1.832775 3.456774 154 V 1.832953 3.215751 155 V 1.860167 3.338267 156 V 1.873586 3.142385 157 V 1.890530 3.104866 158 V 1.899715 3.174019 159 V 1.910658 3.124037 160 V 1.919785 3.359615 161 V 1.943715 3.202825 162 V 1.982534 3.457601 163 V 2.025188 4.045367 164 V 2.028346 3.413590 165 V 2.037305 3.559478 166 V 2.043438 3.679495 167 V 2.053870 3.493072 168 V 2.055380 3.345071 169 V 2.095786 3.354122 170 V 2.098165 3.510110 171 V 2.134208 3.365843 172 V 2.154608 3.627872 173 V 2.221380 3.485108 174 V 2.251133 3.614169 175 V 2.262351 3.719391 176 V 2.276938 3.531685 177 V 2.293685 3.512523 178 V 2.311959 3.817839 179 V 2.328148 3.666880 180 V 2.383674 3.730965 181 V 2.479350 4.160762 182 V 2.487416 4.079561 183 V 2.494881 3.741320 184 V 2.566433 3.817991 185 V 2.571644 3.892112 186 V 2.583543 4.208758 187 V 2.598866 3.878065 188 V 2.605008 4.185892 189 V 2.618051 4.606076 190 V 2.630434 4.296218 191 V 2.678447 4.523328 192 V 2.697724 4.692483 193 V 2.757422 4.552901 194 V 2.796469 4.244381 195 V 2.811543 4.511916 196 V 2.935935 4.752605 197 V 2.947458 5.078001 198 V 2.950463 4.499357 199 V 2.987877 4.601497 200 V 3.006614 5.008792 201 V 3.168883 4.915240 202 V 3.287239 5.223881 203 V 3.925640 10.106454 204 V 3.955501 10.300211 205 V 4.071390 10.175772 206 V 4.079360 10.400384 207 V 4.127084 10.183298 208 V 4.165976 10.134198 209 V 4.198647 10.254371 210 V 4.301460 10.198171 211 V 4.354084 10.941601 212 V 4.442106 10.628115 213 V 4.465080 10.196466 214 V 4.507062 10.479293 215 V 4.768620 11.211796 Total kinetic energy from orbitals= 5.701679500523D+02 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RB3LYP|6-31G(d)|C11H10O2|MDF14|14- Nov-2016|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint||Title Card Required||0,1|C,-2.4922656051,0 .6708154777,0.4074119713|H,-3.1595741956,1.2590533679,1.0314305765|C,- 2.4918041135,-0.6724999095,0.4074025335|H,-3.1587086577,-1.2612046228, 1.0314128154|C,-1.5684656762,-1.4462138702,-0.4657429947|C,-0.64105030 78,-0.6722668026,-1.3291423937|H,0.0319345119,-1.2582666223,-1.9471879 36|C,-0.6415104669,0.6718781872,-1.3291311099|H,0.0310723939,1.2583484 248,-1.9471680854|C,-1.5694530466,1.4451759155,-0.4657162424|O,-1.5785 087003,-2.671575773,-0.4698484673|O,-1.5803388016,2.6705307049,-0.4698 050329|C,2.1838415196,-1.1805017364,0.9193854033|C,2.9282385535,-0.733 2445463,-0.1147923466|C,2.9277823594,0.7351800913,-0.1147643882|C,2.18 308552,1.1819349296,0.9194145055|H,1.9946804622,-2.2135150247,1.187607 1255|H,3.4542655892,-1.3464299639,-0.839617694|H,3.4534250417,1.348719 9297,-0.8395686584|H,1.993263699,2.214820253,1.1876622127|C,1.64774643 69,0.0005357038,1.6856299259|H,0.5485843225,0.0001845507,1.7388772695| H,1.9964591616,0.0006333356,2.7301630103||Version=EM64W-G09RevD.01|Sta te=1-A|HF=-575.5544073|RMSD=9.538e-009|RMSF=2.451e-006|Dipole=0.106566 5,0.0000296,0.1918817|Quadrupole=3.6472853,-9.2073881,5.5601028,0.0044 928,-3.7284295,-0.0013556|PG=C01 [X(C11H10O2)]||@ NOTHING MAKES A PERSON MORE PRODUCTIVE THAN THE LAST MINUTE. Job cpu time: 0 days 0 hours 34 minutes 27.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 14 16:03:27 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Trans_states_complab\exo_reactants_B3LYP_opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.4922656051,0.6708154777,0.4074119713 H,0,-3.1595741956,1.2590533679,1.0314305765 C,0,-2.4918041135,-0.6724999095,0.4074025335 H,0,-3.1587086577,-1.2612046228,1.0314128154 C,0,-1.5684656762,-1.4462138702,-0.4657429947 C,0,-0.6410503078,-0.6722668026,-1.3291423937 H,0,0.0319345119,-1.2582666223,-1.947187936 C,0,-0.6415104669,0.6718781872,-1.3291311099 H,0,0.0310723939,1.2583484248,-1.9471680854 C,0,-1.5694530466,1.4451759155,-0.4657162424 O,0,-1.5785087003,-2.671575773,-0.4698484673 O,0,-1.5803388016,2.6705307049,-0.4698050329 C,0,2.1838415196,-1.1805017364,0.9193854033 C,0,2.9282385535,-0.7332445463,-0.1147923466 C,0,2.9277823594,0.7351800913,-0.1147643882 C,0,2.18308552,1.1819349296,0.9194145055 H,0,1.9946804622,-2.2135150247,1.1876071255 H,0,3.4542655892,-1.3464299639,-0.839617694 H,0,3.4534250417,1.3487199297,-0.8395686584 H,0,1.993263699,2.214820253,1.1876622127 C,0,1.6477464369,0.0005357038,1.6856299259 H,0,0.5485843225,0.0001845507,1.7388772695 H,0,1.9964591616,0.0006333356,2.7301630103 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0866 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3433 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.4878 calculate D2E/DX2 analytically ! ! R4 R(1,22) 3.3866 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0866 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.4878 calculate D2E/DX2 analytically ! ! R7 R(3,22) 3.3866 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.4848 calculate D2E/DX2 analytically ! ! R9 R(5,11) 1.2254 calculate D2E/DX2 analytically ! ! R10 R(5,22) 3.3815 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0855 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.3441 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.0855 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.4848 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.2254 calculate D2E/DX2 analytically ! ! R16 R(10,22) 3.3815 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.3504 calculate D2E/DX2 analytically ! ! R18 R(13,17) 1.0839 calculate D2E/DX2 analytically ! ! R19 R(13,21) 1.5064 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.4684 calculate D2E/DX2 analytically ! ! R21 R(14,18) 1.0854 calculate D2E/DX2 analytically ! ! R22 R(15,16) 1.3504 calculate D2E/DX2 analytically ! ! R23 R(15,19) 1.0854 calculate D2E/DX2 analytically ! ! R24 R(16,20) 1.0839 calculate D2E/DX2 analytically ! ! R25 R(16,21) 1.5064 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.1005 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.1012 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 122.7903 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 115.8597 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 115.6476 calculate D2E/DX2 analytically ! ! A4 A(3,1,10) 121.3493 calculate D2E/DX2 analytically ! ! A5 A(1,3,4) 122.7903 calculate D2E/DX2 analytically ! ! A6 A(1,3,5) 121.3493 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 115.8597 calculate D2E/DX2 analytically ! ! A8 A(4,3,22) 115.6475 calculate D2E/DX2 analytically ! ! A9 A(3,5,6) 117.2473 calculate D2E/DX2 analytically ! ! A10 A(3,5,11) 121.1243 calculate D2E/DX2 analytically ! ! A11 A(6,5,11) 121.6283 calculate D2E/DX2 analytically ! ! A12 A(6,5,22) 76.4144 calculate D2E/DX2 analytically ! ! A13 A(11,5,22) 115.7879 calculate D2E/DX2 analytically ! ! A14 A(5,6,7) 115.909 calculate D2E/DX2 analytically ! ! A15 A(5,6,8) 121.4019 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 122.6881 calculate D2E/DX2 analytically ! ! A17 A(6,8,9) 122.6881 calculate D2E/DX2 analytically ! ! A18 A(6,8,10) 121.4019 calculate D2E/DX2 analytically ! ! A19 A(9,8,10) 115.9091 calculate D2E/DX2 analytically ! ! A20 A(1,10,8) 117.2473 calculate D2E/DX2 analytically ! ! A21 A(1,10,12) 121.1243 calculate D2E/DX2 analytically ! ! A22 A(8,10,12) 121.6283 calculate D2E/DX2 analytically ! ! A23 A(8,10,22) 76.4145 calculate D2E/DX2 analytically ! ! A24 A(12,10,22) 115.7883 calculate D2E/DX2 analytically ! ! A25 A(14,13,17) 126.9667 calculate D2E/DX2 analytically ! ! A26 A(14,13,21) 109.0283 calculate D2E/DX2 analytically ! ! A27 A(17,13,21) 124.001 calculate D2E/DX2 analytically ! ! A28 A(13,14,15) 109.33 calculate D2E/DX2 analytically ! ! A29 A(13,14,18) 126.2599 calculate D2E/DX2 analytically ! ! A30 A(15,14,18) 124.4098 calculate D2E/DX2 analytically ! ! A31 A(14,15,16) 109.3299 calculate D2E/DX2 analytically ! ! A32 A(14,15,19) 124.4098 calculate D2E/DX2 analytically ! ! A33 A(16,15,19) 126.2599 calculate D2E/DX2 analytically ! ! A34 A(15,16,20) 126.9667 calculate D2E/DX2 analytically ! ! A35 A(15,16,21) 109.0283 calculate D2E/DX2 analytically ! ! A36 A(20,16,21) 124.001 calculate D2E/DX2 analytically ! ! A37 A(13,21,16) 103.2768 calculate D2E/DX2 analytically ! ! A38 A(13,21,22) 112.3221 calculate D2E/DX2 analytically ! ! A39 A(13,21,23) 111.7062 calculate D2E/DX2 analytically ! ! A40 A(16,21,22) 112.3219 calculate D2E/DX2 analytically ! ! A41 A(16,21,23) 111.7063 calculate D2E/DX2 analytically ! ! A42 A(22,21,23) 105.6879 calculate D2E/DX2 analytically ! ! A43 A(1,22,5) 42.7965 calculate D2E/DX2 analytically ! ! A44 A(1,22,21) 151.3731 calculate D2E/DX2 analytically ! ! A45 A(3,22,10) 42.7965 calculate D2E/DX2 analytically ! ! A46 A(3,22,21) 151.372 calculate D2E/DX2 analytically ! ! A47 A(5,22,10) 50.6224 calculate D2E/DX2 analytically ! ! A48 A(5,22,21) 126.4364 calculate D2E/DX2 analytically ! ! A49 A(10,22,21) 126.4378 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 179.6808 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,4) -179.6811 calculate D2E/DX2 analytically ! ! D4 D(10,1,3,5) -0.0004 calculate D2E/DX2 analytically ! ! D5 D(2,1,10,8) 179.8541 calculate D2E/DX2 analytically ! ! D6 D(2,1,10,12) -0.2575 calculate D2E/DX2 analytically ! ! D7 D(3,1,10,8) -0.4438 calculate D2E/DX2 analytically ! ! D8 D(3,1,10,12) 179.4446 calculate D2E/DX2 analytically ! ! D9 D(2,1,22,5) 151.6677 calculate D2E/DX2 analytically ! ! D10 D(2,1,22,21) -127.1939 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,6) 0.4445 calculate D2E/DX2 analytically ! ! D12 D(1,3,5,11) -179.4447 calculate D2E/DX2 analytically ! ! D13 D(4,3,5,6) -179.8538 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,11) 0.2571 calculate D2E/DX2 analytically ! ! D15 D(4,3,22,10) -151.6677 calculate D2E/DX2 analytically ! ! D16 D(4,3,22,21) 127.189 calculate D2E/DX2 analytically ! ! D17 D(3,5,6,7) 179.2062 calculate D2E/DX2 analytically ! ! D18 D(3,5,6,8) -0.4446 calculate D2E/DX2 analytically ! ! D19 D(11,5,6,7) -0.9053 calculate D2E/DX2 analytically ! ! D20 D(11,5,6,8) 179.444 calculate D2E/DX2 analytically ! ! D21 D(22,5,6,7) 111.2306 calculate D2E/DX2 analytically ! ! D22 D(22,5,6,8) -68.4202 calculate D2E/DX2 analytically ! ! D23 D(6,5,22,1) 94.9203 calculate D2E/DX2 analytically ! ! D24 D(6,5,22,10) 61.4014 calculate D2E/DX2 analytically ! ! D25 D(6,5,22,21) -49.0355 calculate D2E/DX2 analytically ! ! D26 D(11,5,22,1) -146.2366 calculate D2E/DX2 analytically ! ! D27 D(11,5,22,10) -179.7555 calculate D2E/DX2 analytically ! ! D28 D(11,5,22,21) 69.8076 calculate D2E/DX2 analytically ! ! D29 D(5,6,8,9) 179.6269 calculate D2E/DX2 analytically ! ! D30 D(5,6,8,10) 0.0002 calculate D2E/DX2 analytically ! ! D31 D(7,6,8,9) 0.0001 calculate D2E/DX2 analytically ! ! D32 D(7,6,8,10) -179.6266 calculate D2E/DX2 analytically ! ! D33 D(6,8,10,1) 0.4442 calculate D2E/DX2 analytically ! ! D34 D(6,8,10,12) -179.4437 calculate D2E/DX2 analytically ! ! D35 D(6,8,10,22) 68.42 calculate D2E/DX2 analytically ! ! D36 D(9,8,10,1) -179.2065 calculate D2E/DX2 analytically ! ! D37 D(9,8,10,12) 0.9056 calculate D2E/DX2 analytically ! ! D38 D(9,8,10,22) -111.2307 calculate D2E/DX2 analytically ! ! D39 D(8,10,22,3) -94.9203 calculate D2E/DX2 analytically ! ! D40 D(8,10,22,5) -61.4013 calculate D2E/DX2 analytically ! ! D41 D(8,10,22,21) 49.0328 calculate D2E/DX2 analytically ! ! D42 D(12,10,22,3) 146.2366 calculate D2E/DX2 analytically ! ! D43 D(12,10,22,5) 179.7555 calculate D2E/DX2 analytically ! ! D44 D(12,10,22,21) -69.8104 calculate D2E/DX2 analytically ! ! D45 D(17,13,14,15) -179.805 calculate D2E/DX2 analytically ! ! D46 D(17,13,14,18) -0.0189 calculate D2E/DX2 analytically ! ! D47 D(21,13,14,15) -0.519 calculate D2E/DX2 analytically ! ! D48 D(21,13,14,18) 179.2672 calculate D2E/DX2 analytically ! ! D49 D(14,13,21,16) 0.7901 calculate D2E/DX2 analytically ! ! D50 D(14,13,21,22) 122.0375 calculate D2E/DX2 analytically ! ! D51 D(14,13,21,23) -119.4044 calculate D2E/DX2 analytically ! ! D52 D(17,13,21,16) -179.8979 calculate D2E/DX2 analytically ! ! D53 D(17,13,21,22) -58.6506 calculate D2E/DX2 analytically ! ! D54 D(17,13,21,23) 59.9076 calculate D2E/DX2 analytically ! ! D55 D(13,14,15,16) -0.0012 calculate D2E/DX2 analytically ! ! D56 D(13,14,15,19) 179.7912 calculate D2E/DX2 analytically ! ! D57 D(18,14,15,16) -179.7922 calculate D2E/DX2 analytically ! ! D58 D(18,14,15,19) 0.0003 calculate D2E/DX2 analytically ! ! D59 D(14,15,16,20) 179.8061 calculate D2E/DX2 analytically ! ! D60 D(14,15,16,21) 0.5209 calculate D2E/DX2 analytically ! ! D61 D(19,15,16,20) 0.0184 calculate D2E/DX2 analytically ! ! D62 D(19,15,16,21) -179.2668 calculate D2E/DX2 analytically ! ! D63 D(15,16,21,13) -0.7909 calculate D2E/DX2 analytically ! ! D64 D(15,16,21,22) -122.0383 calculate D2E/DX2 analytically ! ! D65 D(15,16,21,23) 119.4035 calculate D2E/DX2 analytically ! ! D66 D(20,16,21,13) 179.898 calculate D2E/DX2 analytically ! ! D67 D(20,16,21,22) 58.6505 calculate D2E/DX2 analytically ! ! D68 D(20,16,21,23) -59.9076 calculate D2E/DX2 analytically ! ! D69 D(13,21,22,1) -82.405 calculate D2E/DX2 analytically ! ! D70 D(13,21,22,3) -33.4992 calculate D2E/DX2 analytically ! ! D71 D(13,21,22,5) -25.8518 calculate D2E/DX2 analytically ! ! D72 D(13,21,22,10) -90.0552 calculate D2E/DX2 analytically ! ! D73 D(16,21,22,1) 33.5041 calculate D2E/DX2 analytically ! ! D74 D(16,21,22,3) 82.4099 calculate D2E/DX2 analytically ! ! D75 D(16,21,22,5) 90.0573 calculate D2E/DX2 analytically ! ! D76 D(16,21,22,10) 25.8539 calculate D2E/DX2 analytically ! ! D77 D(23,21,22,1) 155.5496 calculate D2E/DX2 analytically ! ! D78 D(23,21,22,3) -155.5447 calculate D2E/DX2 analytically ! ! D79 D(23,21,22,5) -147.8972 calculate D2E/DX2 analytically ! ! D80 D(23,21,22,10) 147.8994 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 -2.492266 0.670815 0.407412 2 1 0 -3.159574 1.259053 1.031431 3 6 0 -2.491804 -0.672500 0.407403 4 1 0 -3.158709 -1.261205 1.031413 5 6 0 -1.568466 -1.446214 -0.465743 6 6 0 -0.641050 -0.672267 -1.329142 7 1 0 0.031935 -1.258267 -1.947188 8 6 0 -0.641510 0.671878 -1.329131 9 1 0 0.031072 1.258348 -1.947168 10 6 0 -1.569453 1.445176 -0.465716 11 8 0 -1.578509 -2.671576 -0.469848 12 8 0 -1.580339 2.670531 -0.469805 13 6 0 2.183842 -1.180502 0.919385 14 6 0 2.928239 -0.733245 -0.114792 15 6 0 2.927782 0.735180 -0.114764 16 6 0 2.183086 1.181935 0.919415 17 1 0 1.994680 -2.213515 1.187607 18 1 0 3.454266 -1.346430 -0.839618 19 1 0 3.453425 1.348720 -0.839569 20 1 0 1.993264 2.214820 1.187662 21 6 0 1.647746 0.000536 1.685630 22 1 0 0.548584 0.000185 1.738877 23 1 0 1.996459 0.000633 2.730163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086611 0.000000 3 C 1.343315 2.136873 0.000000 4 H 2.136873 2.520258 1.086611 0.000000 5 C 2.469336 3.477302 1.487807 2.191934 0.000000 6 C 2.871670 3.955410 2.537888 3.501096 1.484773 7 H 3.954375 5.039325 3.500925 4.364891 2.188900 8 C 2.537888 3.501096 2.871670 3.955409 2.467995 9 H 3.500925 4.364891 3.954375 5.039325 3.473874 10 C 1.487807 2.191934 2.469336 3.477301 2.891390 11 O 3.574369 4.494825 2.366428 2.596144 1.225410 12 O 2.366428 2.596143 3.574369 4.494825 4.116764 13 C 5.055242 5.875038 4.730946 5.344334 4.008615 14 C 5.623695 6.507268 5.445479 6.216386 4.566382 15 C 5.445524 6.216439 5.623712 6.507276 5.009782 16 C 4.730993 5.344390 5.055262 5.875052 4.785391 17 H 5.390803 6.216869 4.807493 5.242968 4.002290 18 H 6.401999 7.350663 6.112691 6.873096 5.037615 19 H 6.112753 6.873168 6.402032 7.350686 5.759409 20 H 4.807568 5.243056 5.390849 6.216911 5.368690 21 C 4.384383 5.012203 4.384372 5.012185 4.131042 22 H 3.386638 3.979406 3.386634 3.979401 3.381467 23 H 5.098330 5.572611 5.098317 5.572588 5.001587 6 7 8 9 10 6 C 0.000000 7 H 1.085488 0.000000 8 C 1.344145 2.135645 0.000000 9 H 2.135645 2.516615 1.085488 0.000000 10 C 2.467995 3.473874 1.484773 2.188901 0.000000 11 O 2.369483 2.602595 3.577012 4.496391 4.116764 12 O 3.577013 4.496391 2.369483 2.602596 1.225410 13 C 3.646120 3.585247 4.058294 4.335843 4.785385 14 C 3.770701 3.467261 4.023940 3.964545 5.009780 15 C 4.023952 3.964535 3.770749 3.467324 4.566441 16 C 4.058302 4.335833 3.646157 3.585289 4.008669 17 H 3.956836 3.819923 4.648545 5.073106 5.368663 18 H 4.179204 3.598171 4.592230 4.441823 5.759394 19 H 4.592254 4.441824 4.179268 3.598255 5.037695 20 H 4.648568 5.073109 3.956887 3.819973 4.002370 21 C 3.844490 4.170467 3.844500 4.170485 4.131059 22 H 3.358596 3.929084 3.358597 3.929087 3.381466 23 H 4.887454 5.227026 4.887466 5.227047 5.001607 11 12 13 14 15 11 O 0.000000 12 O 5.342107 0.000000 13 C 4.278849 5.561417 0.000000 14 C 4.918736 5.660299 1.350441 0.000000 15 C 5.660276 4.918820 2.300598 1.468425 0.000000 16 C 5.561402 4.278926 2.362437 2.300598 1.350440 17 H 3.965433 6.275482 1.083901 2.181508 3.355839 18 H 5.217428 6.451355 2.176144 1.085391 2.266208 19 H 6.451343 5.217537 3.332075 2.266208 1.085391 20 H 6.275489 3.965540 3.411232 3.355838 2.181508 21 C 4.711156 4.711190 1.506445 2.328006 2.328006 22 H 4.067099 4.067105 2.177074 3.104314 3.104318 23 H 5.491919 5.491961 2.170048 3.082298 3.082294 16 17 18 19 20 16 C 0.000000 17 H 3.411232 0.000000 18 H 3.332075 2.644214 0.000000 19 H 2.176144 4.350505 2.695150 0.000000 20 H 1.083901 4.428336 4.350505 2.644214 0.000000 21 C 1.506446 2.295737 3.384480 3.384480 2.295737 22 H 2.177073 2.701029 4.111568 4.111573 2.701027 23 H 2.170049 2.698506 4.084497 4.084492 2.698507 21 22 23 21 C 0.000000 22 H 1.100451 0.000000 23 H 1.101204 1.754705 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.347590 -0.671639 -0.835327 2 1 0 -2.897396 -1.260102 -1.564812 3 6 0 -2.347568 0.671676 -0.835328 4 1 0 -2.897357 1.260156 -1.564813 5 6 0 -1.588472 1.445702 0.183606 6 6 0 -0.823184 0.672068 1.193744 7 1 0 -0.266758 1.258295 1.918321 8 6 0 -0.823204 -0.672077 1.193743 9 1 0 -0.266795 -1.258320 1.918321 10 6 0 -1.588510 -1.445688 0.183602 11 8 0 -1.599465 2.671061 0.185841 12 8 0 -1.599544 -2.671046 0.185839 13 6 0 2.346278 1.181206 -0.535267 14 6 0 2.901789 0.734204 0.611592 15 6 0 2.901816 -0.734221 0.611584 16 6 0 2.346298 -1.181230 -0.535268 17 1 0 2.205754 2.214155 -0.832103 18 1 0 3.295069 1.347570 1.416071 19 1 0 3.295115 -1.347580 1.416058 20 1 0 2.205790 -2.214181 -0.832106 21 6 0 1.950389 -0.000015 -1.382242 22 1 0 0.876778 -0.000025 -1.623806 23 1 0 2.473613 -0.000009 -2.351203 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0441948 0.5989570 0.4625412 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -4.436301529848 -1.269214174233 -1.578539503150 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -4.436301529848 -1.269214174233 -1.578539503150 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -4.436301529848 -1.269214174233 -1.578539503150 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -4.436301529848 -1.269214174233 -1.578539503150 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -5.475285501031 -2.381248464577 -2.957065265624 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -5.475285501031 -2.381248464577 -2.957065265624 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 -4.436261250727 1.269284167203 -1.578541013863 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 8 SP 3 bf 19 - 22 -4.436261250727 1.269284167203 -1.578541013863 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 9 SP 1 bf 23 - 26 -4.436261250727 1.269284167203 -1.578541013863 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 -4.436261250727 1.269284167203 -1.578541013863 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -5.475210486004 2.381349202556 -2.957068092576 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 -5.475210486004 2.381349202556 -2.957068092576 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 -3.001776136845 2.731980988758 0.346965020562 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 14 SP 3 bf 36 - 39 -3.001776136845 2.731980988758 0.346965020562 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 15 SP 1 bf 40 - 43 -3.001776136845 2.731980988758 0.346965020562 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 -3.001776136845 2.731980988758 0.346965020562 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 17 S 6 bf 50 - 50 -1.555593066322 1.270024814629 2.255848545731 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 18 SP 3 bf 51 - 54 -1.555593066322 1.270024814629 2.255848545731 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 19 SP 1 bf 55 - 58 -1.555593066322 1.270024814629 2.255848545731 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 20 D 1 bf 59 - 64 -1.555593066322 1.270024814629 2.255848545731 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -0.504099166599 2.377833166631 3.625100945788 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -0.504099166599 2.377833166631 3.625100945788 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 23 S 6 bf 67 - 67 -1.555629760912 -1.270041247685 2.255847157804 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C8 Shell 24 SP 3 bf 68 - 71 -1.555629760912 -1.270041247685 2.255847157804 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C8 Shell 25 SP 1 bf 72 - 75 -1.555629760912 -1.270041247685 2.255847157804 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 26 D 1 bf 76 - 81 -1.555629760912 -1.270041247685 2.255847157804 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -0.504169348234 -2.377880333043 3.625100536278 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 -0.504169348234 -2.377880333043 3.625100536278 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -3.001849652333 -2.731954167870 0.346958224489 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 -3.001849652333 -2.731954167870 0.346958224489 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 -3.001849652333 -2.731954167870 0.346958224489 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -3.001849652333 -2.731954167870 0.346958224489 0.8000000000D+00 0.1000000000D+01 Atom O11 Shell 33 S 6 bf 99 - 99 -3.022550608923 5.047573129018 0.351188023423 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O11 Shell 34 SP 3 bf 100 - 103 -3.022550608923 5.047573129018 0.351188023423 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O11 Shell 35 SP 1 bf 104 - 107 -3.022550608923 5.047573129018 0.351188023423 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O11 Shell 36 D 1 bf 108 - 113 -3.022550608923 5.047573129018 0.351188023423 0.8000000000D+00 0.1000000000D+01 Atom O12 Shell 37 S 6 bf 114 - 114 -3.022699263509 -5.047545678497 0.351184722980 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O12 Shell 38 SP 3 bf 115 - 118 -3.022699263509 -5.047545678497 0.351184722980 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O12 Shell 39 SP 1 bf 119 - 122 -3.022699263509 -5.047545678497 0.351184722980 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O12 Shell 40 D 1 bf 123 - 128 -3.022699263509 -5.047545678497 0.351184722980 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 4.433823521497 2.232156706071 -1.011508120472 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 42 SP 3 bf 130 - 133 4.433823521497 2.232156706071 -1.011508120472 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 43 SP 1 bf 134 - 137 4.433823521497 2.232156706071 -1.011508120472 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 4.433823521497 2.232156706071 -1.011508120472 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 5.483586381099 1.387444788291 1.155742072930 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 46 SP 3 bf 145 - 148 5.483586381099 1.387444788291 1.155742072930 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 47 SP 1 bf 149 - 152 5.483586381099 1.387444788291 1.155742072930 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 5.483586381099 1.387444788291 1.155742072930 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 5.483637958636 -1.387475757359 1.155726580459 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 50 SP 3 bf 160 - 163 5.483637958636 -1.387475757359 1.155726580459 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 51 SP 1 bf 164 - 167 5.483637958636 -1.387475757359 1.155726580459 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 5.483637958636 -1.387475757359 1.155726580459 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 53 S 6 bf 174 - 174 4.433860265945 -2.232201827774 -1.011510661319 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 54 SP 3 bf 175 - 178 4.433860265945 -2.232201827774 -1.011510661319 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 55 SP 1 bf 179 - 182 4.433860265945 -2.232201827774 -1.011510661319 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 56 D 1 bf 183 - 188 4.433860265945 -2.232201827774 -1.011510661319 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 57 S 3 bf 189 - 189 4.168270061022 4.184146311125 -1.572446841072 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 58 S 1 bf 190 - 190 4.168270061022 4.184146311125 -1.572446841072 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 59 S 3 bf 191 - 191 6.226777989953 2.546537465365 2.675986789651 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 60 S 1 bf 192 - 192 6.226777989953 2.546537465365 2.675986789651 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 61 S 3 bf 193 - 193 6.226865868671 -2.546557968375 2.675961541797 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 62 S 1 bf 194 - 194 6.226865868671 -2.546557968375 2.675961541797 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 63 S 3 bf 195 - 195 4.168339747484 -4.184195016976 -1.572452489969 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 64 S 1 bf 196 - 196 4.168339747484 -4.184195016976 -1.572452489969 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 65 S 6 bf 197 - 197 3.685701082777 -0.000027770137 -2.612058479695 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 66 SP 3 bf 198 - 201 3.685701082777 -0.000027770137 -2.612058479695 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 67 SP 1 bf 202 - 205 3.685701082777 -0.000027770137 -2.612058479695 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 68 D 1 bf 206 - 211 3.685701082777 -0.000027770137 -2.612058479695 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 69 S 3 bf 212 - 212 1.656871096949 -0.000046559629 -3.068547870600 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 70 S 1 bf 213 - 213 1.656871096949 -0.000046559629 -3.068547870600 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 71 S 3 bf 214 - 214 4.674451839444 -0.000016526620 -4.443130165740 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 72 S 1 bf 215 - 215 4.674451839444 -0.000016526620 -4.443130165740 0.1612777588D+00 0.1000000000D+01 There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 710.7761049194 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= 215 RedAO= T EigKep= 5.82D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Trans_states_complab\exo_reactants_B3LYP_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) = -575.554407282 A.U. after 1 cycles NFock= 1 Conv=0.70D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 215 NOA= 46 NOB= 46 NVA= 169 NVB= 169 **** Warning!!: The smallest alpha delta epsilon is 0.94357227D-01 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. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.08D-14 1.39D-09 XBig12= 3.18D+02 1.34D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.08D-14 1.39D-09 XBig12= 8.84D+01 1.93D+00. 69 vectors produced by pass 2 Test12= 1.08D-14 1.39D-09 XBig12= 2.06D+00 2.56D-01. 69 vectors produced by pass 3 Test12= 1.08D-14 1.39D-09 XBig12= 1.09D-02 2.35D-02. 69 vectors produced by pass 4 Test12= 1.08D-14 1.39D-09 XBig12= 3.76D-05 1.58D-03. 53 vectors produced by pass 5 Test12= 1.08D-14 1.39D-09 XBig12= 4.62D-08 3.24D-05. 9 vectors produced by pass 6 Test12= 1.08D-14 1.39D-09 XBig12= 2.90D-11 9.60D-07. 1 vectors produced by pass 7 Test12= 1.08D-14 1.39D-09 XBig12= 2.15D-14 2.54D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 408 with 72 vectors. Isotropic polarizability for W= 0.000000 110.55 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) (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) (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 -- -19.15979 -19.15979 -10.29440 -10.29439 -10.22832 Alpha occ. eigenvalues -- -10.22750 -10.22397 -10.22316 -10.19520 -10.18747 Alpha occ. eigenvalues -- -10.18720 -10.18621 -10.18617 -1.05523 -1.05327 Alpha occ. eigenvalues -- -0.85666 -0.85444 -0.78834 -0.70501 -0.70454 Alpha occ. eigenvalues -- -0.70315 -0.63704 -0.60199 -0.55316 -0.53147 Alpha occ. eigenvalues -- -0.51451 -0.50878 -0.50297 -0.48252 -0.46035 Alpha occ. eigenvalues -- -0.44459 -0.43468 -0.43082 -0.41550 -0.40502 Alpha occ. eigenvalues -- -0.39953 -0.39711 -0.37558 -0.36127 -0.35928 Alpha occ. eigenvalues -- -0.30661 -0.30143 -0.29215 -0.27412 -0.26593 Alpha occ. eigenvalues -- -0.21947 Alpha virt. eigenvalues -- -0.12512 -0.02104 -0.01838 0.01617 0.08058 Alpha virt. eigenvalues -- 0.09275 0.10576 0.12020 0.13558 0.13883 Alpha virt. eigenvalues -- 0.14615 0.16410 0.16698 0.16834 0.16873 Alpha virt. eigenvalues -- 0.17988 0.18401 0.20049 0.23317 0.24230 Alpha virt. eigenvalues -- 0.27493 0.28118 0.33091 0.34171 0.35129 Alpha virt. eigenvalues -- 0.35326 0.43662 0.44455 0.45046 0.46643 Alpha virt. eigenvalues -- 0.48789 0.50315 0.51434 0.52815 0.53586 Alpha virt. eigenvalues -- 0.55434 0.56797 0.57707 0.59698 0.59705 Alpha virt. eigenvalues -- 0.60012 0.60876 0.62159 0.63970 0.64830 Alpha virt. eigenvalues -- 0.65018 0.66480 0.67390 0.69795 0.70241 Alpha virt. eigenvalues -- 0.71668 0.73383 0.75492 0.76356 0.76462 Alpha virt. eigenvalues -- 0.79743 0.81087 0.82789 0.83912 0.84135 Alpha virt. eigenvalues -- 0.84573 0.85400 0.87039 0.87188 0.88042 Alpha virt. eigenvalues -- 0.88290 0.91764 0.92617 0.92959 0.95184 Alpha virt. eigenvalues -- 0.97069 0.97962 1.00136 1.01123 1.02253 Alpha virt. eigenvalues -- 1.04758 1.05037 1.09539 1.11250 1.14586 Alpha virt. eigenvalues -- 1.17777 1.19396 1.20793 1.26182 1.27159 Alpha virt. eigenvalues -- 1.28311 1.37520 1.38070 1.39260 1.40133 Alpha virt. eigenvalues -- 1.41643 1.41792 1.42460 1.44624 1.45866 Alpha virt. eigenvalues -- 1.46681 1.49507 1.51579 1.53504 1.65463 Alpha virt. eigenvalues -- 1.68754 1.68780 1.75368 1.80288 1.80768 Alpha virt. eigenvalues -- 1.80781 1.83277 1.83295 1.86017 1.87359 Alpha virt. eigenvalues -- 1.89053 1.89972 1.91066 1.91979 1.94371 Alpha virt. eigenvalues -- 1.98253 2.02519 2.02835 2.03730 2.04344 Alpha virt. eigenvalues -- 2.05387 2.05538 2.09579 2.09816 2.13421 Alpha virt. eigenvalues -- 2.15461 2.22138 2.25113 2.26235 2.27694 Alpha virt. eigenvalues -- 2.29369 2.31196 2.32815 2.38367 2.47935 Alpha virt. eigenvalues -- 2.48742 2.49488 2.56643 2.57164 2.58354 Alpha virt. eigenvalues -- 2.59887 2.60501 2.61805 2.63043 2.67845 Alpha virt. eigenvalues -- 2.69772 2.75742 2.79647 2.81154 2.93593 Alpha virt. eigenvalues -- 2.94746 2.95046 2.98788 3.00661 3.16888 Alpha virt. eigenvalues -- 3.28724 3.92564 3.95550 4.07139 4.07936 Alpha virt. eigenvalues -- 4.12708 4.16598 4.19865 4.30146 4.35408 Alpha virt. eigenvalues -- 4.44211 4.46508 4.50706 4.76862 Molecular Orbital Coefficients: 1 2 3 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0.00014 40 3S -0.00080 -0.00170 -0.01334 -0.00767 0.00266 41 3PX 0.00004 0.00002 -0.00008 -0.00007 -0.00073 42 3PY -0.00591 -0.00299 0.01107 0.00537 -0.00129 43 3PZ 0.00000 0.00000 0.00001 0.00002 -0.00089 44 4XX -0.00011 -0.00003 -0.00651 -0.00660 -0.00019 45 4YY -0.00083 -0.00054 -0.00567 -0.00579 -0.00015 46 4ZZ -0.00009 -0.00004 -0.00651 -0.00654 -0.00024 47 4XY 0.00001 0.00000 -0.00001 -0.00001 -0.00005 48 4XZ 0.00005 -0.00001 0.00001 0.00011 -0.00012 49 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00005 50 6 C 1S 0.00002 0.00002 0.00124 0.00129 -0.00058 51 2S 0.00017 0.00013 -0.00052 -0.00029 -0.00012 52 2PX 0.00001 -0.00001 0.00009 0.00014 0.00005 53 2PY 0.00002 -0.00010 -0.00011 0.00009 0.00000 54 2PZ 0.00001 -0.00002 0.00011 0.00017 0.00005 55 3S -0.00353 0.00004 0.01321 0.00288 -0.00010 56 3PX 0.00112 0.00038 -0.00375 -0.00136 0.00001 57 3PY 0.00180 0.00042 -0.00428 -0.00056 0.00013 58 3PZ 0.00150 0.00052 -0.00496 -0.00179 0.00002 59 4XX 0.00001 0.00003 -0.00025 -0.00023 -0.00001 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-0.00001 -0.00001 -0.00001 0.00000 0.00001 141 4XY 0.00000 0.00000 0.00000 0.00001 0.00001 142 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00001 143 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 144 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 -0.00001 -0.00001 146 2PX 0.00000 0.00000 -0.00001 -0.00001 0.00000 147 2PY 0.00000 0.00000 0.00000 0.00001 0.00001 148 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 149 3S -0.00002 -0.00001 0.00002 0.00019 0.00011 150 3PX 0.00003 0.00001 0.00004 -0.00003 -0.00003 151 3PY 0.00000 0.00001 0.00002 -0.00001 -0.00001 152 3PZ 0.00000 0.00000 -0.00002 -0.00009 -0.00006 153 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 155 4ZZ 0.00001 0.00000 0.00001 0.00001 0.00000 156 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 159 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 0.00000 -0.00001 -0.00001 161 2PX 0.00000 0.00000 0.00001 -0.00001 0.00000 162 2PY 0.00000 0.00000 0.00000 -0.00001 -0.00001 163 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 164 3S 0.00002 -0.00002 -0.00002 0.00019 0.00011 165 3PX -0.00002 0.00002 -0.00004 -0.00003 -0.00003 166 3PY 0.00000 -0.00001 0.00002 0.00001 0.00001 167 3PZ 0.00000 0.00000 0.00001 -0.00009 -0.00006 168 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 170 4ZZ 0.00000 0.00001 -0.00001 0.00001 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 C 1S 0.00000 -0.00001 0.00000 0.00001 0.00002 175 2S 0.00001 -0.00001 -0.00001 0.00003 0.00003 176 2PX -0.00002 0.00002 -0.00002 0.00001 -0.00001 177 2PY 0.00000 0.00000 0.00000 0.00002 0.00001 178 2PZ 0.00000 0.00000 -0.00001 0.00001 0.00000 179 3S -0.00008 0.00012 0.00005 -0.00021 -0.00015 180 3PX 0.00005 -0.00007 0.00004 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0.000000 11 O -0.000205 -0.000022 0.000001 0.000003 0.000090 0.000000 12 O 0.000003 0.000001 -0.000022 -0.000205 0.000000 0.000000 13 C 4.954228 0.655700 -0.035128 -0.096737 0.365427 -0.052343 14 C 0.655700 4.851215 0.433088 -0.035128 -0.038664 0.362748 15 C -0.035128 0.433088 4.851214 0.655700 0.005777 -0.047203 16 C -0.096737 -0.035128 0.655700 4.954227 0.004564 0.005246 17 H 0.365427 -0.038664 0.005777 0.004564 0.575186 -0.004134 18 H -0.052343 0.362748 -0.047203 0.005246 -0.004134 0.600585 19 H 0.005246 -0.047203 0.362748 -0.052343 -0.000149 -0.001940 20 H 0.004564 0.005777 -0.038664 0.365427 -0.000087 -0.000149 21 C 0.382762 -0.071440 -0.071440 0.382762 -0.048319 0.008464 22 H -0.027064 0.000909 0.000910 -0.027064 0.000175 -0.000172 23 H -0.024875 0.000401 0.000401 -0.024875 0.000387 -0.000180 19 20 21 22 23 1 C 0.000000 0.000004 -0.000571 0.002375 0.000003 2 H 0.000000 0.000000 -0.000002 0.000017 0.000000 3 C 0.000000 -0.000003 -0.000571 0.002376 0.000003 4 H 0.000000 0.000000 -0.000002 0.000017 0.000000 5 C 0.000000 0.000001 -0.000146 0.000478 -0.000003 6 C -0.000005 -0.000021 0.000346 0.000516 0.000036 7 H -0.000004 -0.000001 -0.000024 -0.000036 0.000001 8 C -0.000034 -0.000151 0.000346 0.000516 0.000036 9 H 0.000120 0.000034 -0.000024 -0.000036 0.000001 10 C -0.000001 0.000118 -0.000146 0.000478 -0.000003 11 O 0.000000 0.000000 -0.000007 -0.000096 0.000000 12 O 0.000000 0.000090 -0.000007 -0.000096 0.000000 13 C 0.005246 0.004564 0.382762 -0.027064 -0.024875 14 C -0.047203 0.005777 -0.071440 0.000909 0.000401 15 C 0.362748 -0.038664 -0.071440 0.000910 0.000401 16 C -0.052343 0.365427 0.382762 -0.027064 -0.024875 17 H -0.000149 -0.000087 -0.048319 0.000175 0.000387 18 H -0.001940 -0.000149 0.008464 -0.000172 -0.000180 19 H 0.600585 -0.004134 0.008464 -0.000172 -0.000180 20 H -0.004134 0.575187 -0.048320 0.000175 0.000387 21 C 0.008464 -0.048320 5.115678 0.343675 0.348578 22 H -0.000172 0.000175 0.343675 0.573583 -0.033101 23 H -0.000180 0.000387 0.348578 -0.033101 0.559908 Mulliken charges: 1 1 C -0.164518 2 H 0.168749 3 C -0.164519 4 H 0.168749 5 C 0.432760 6 C -0.154147 7 H 0.169162 8 C -0.154147 9 H 0.169162 10 C 0.432759 11 O -0.459713 12 O -0.459712 13 C -0.134171 14 C -0.119217 15 C -0.119216 16 C -0.134170 17 H 0.139767 18 H 0.129002 19 H 0.129002 20 H 0.139767 21 C -0.350057 22 H 0.161634 23 H 0.173075 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004231 3 C 0.004230 5 C 0.432760 6 C 0.015015 8 C 0.015015 10 C 0.432759 11 O -0.459713 12 O -0.459712 13 C 0.005597 14 C 0.009785 15 C 0.009786 16 C 0.005596 21 C -0.015348 APT charges: 1 1 C -0.093894 2 H 0.042550 3 C -0.093895 4 H 0.042550 5 C 0.738072 6 C -0.091030 7 H 0.044059 8 C -0.091034 9 H 0.044058 10 C 0.738071 11 O -0.626185 12 O -0.626182 13 C -0.099443 14 C -0.009175 15 C -0.009175 16 C -0.099439 17 H 0.044977 18 H 0.030821 19 H 0.030821 20 H 0.044975 21 C 0.005207 22 H 0.013923 23 H 0.019366 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.051344 3 C -0.051345 5 C 0.738072 6 C -0.046971 8 C -0.046976 10 C 0.738071 11 O -0.626185 12 O -0.626182 13 C -0.054466 14 C 0.021646 15 C 0.021646 16 C -0.054463 21 C 0.038496 Electronic spatial extent (au): = 2511.0035 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3507 Y= 0.0000 Z= -0.4339 Tot= 0.5579 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.2182 YY= -88.8844 ZZ= -67.3979 XY= -0.0003 XZ= 4.2819 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2820 YY= -12.3842 ZZ= 9.1023 XY= -0.0003 XZ= 4.2819 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -32.4139 YYY= -0.0005 ZZZ= 1.7127 XYY= 28.4110 XXY= 0.0007 XXZ= -3.2250 XZZ= -1.9743 YZZ= 0.0001 YYZ= -3.6305 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2010.5426 YYYY= -1070.9381 ZZZZ= -394.7415 XXXY= -0.0019 XXXZ= 62.2980 YYYX= -0.0018 YYYZ= -0.0002 ZZZX= 9.3269 ZZZY= -0.0002 XXYY= -507.9708 XXZZ= -358.9881 YYZZ= -208.1376 XXYZ= -0.0002 YYXZ= 11.5979 ZZXY= 0.0002 N-N= 7.107761049194D+02 E-N=-2.760127301326D+03 KE= 5.701679495748D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.159791 29.025793 2 O -19.159789 29.027365 3 O -10.294398 15.887233 4 O -10.294389 15.884834 5 O -10.228316 15.872513 6 O -10.227498 15.886833 7 O -10.223970 15.872573 8 O -10.223158 15.886999 9 O -10.195196 15.883693 10 O -10.187471 15.873346 11 O -10.187196 15.878696 12 O -10.186212 15.884693 13 O -10.186174 15.886243 14 O -1.055232 2.617342 15 O -1.053269 2.660782 16 O -0.856659 1.564539 17 O -0.854444 1.497722 18 O -0.788342 1.636438 19 O -0.705008 1.659084 20 O -0.704537 1.468765 21 O -0.703152 1.832211 22 O -0.637041 1.416165 23 O -0.601990 1.538853 24 O -0.553164 1.361752 25 O -0.531471 1.323660 26 O -0.514509 0.978539 27 O -0.508778 1.473019 28 O -0.502971 1.753527 29 O -0.482523 1.677527 30 O -0.460346 1.203045 31 O -0.444588 1.055959 32 O -0.434682 2.107842 33 O -0.430817 1.156339 34 O -0.415497 2.052036 35 O -0.405023 1.673808 36 O -0.399531 1.330984 37 O -0.397113 1.542742 38 O -0.375577 1.390919 39 O -0.361266 1.331534 40 O -0.359278 1.318644 41 O -0.306611 1.037339 42 O -0.301435 1.630331 43 O -0.292150 1.202550 44 O -0.274120 2.407801 45 O -0.265928 2.265343 46 O -0.219475 1.166020 47 V -0.125117 1.835386 48 V -0.021040 1.352672 49 V -0.018375 1.266243 50 V 0.016173 1.970378 51 V 0.080580 1.403737 52 V 0.092745 1.010730 53 V 0.105763 0.957010 54 V 0.120200 0.993763 55 V 0.135577 1.014236 56 V 0.138826 1.960647 57 V 0.146150 1.133516 58 V 0.164103 1.028208 59 V 0.166984 1.005600 60 V 0.168344 1.207739 61 V 0.168733 1.140409 62 V 0.179876 2.098452 63 V 0.184007 1.218307 64 V 0.200486 1.565695 65 V 0.233166 1.348753 66 V 0.242297 1.607590 67 V 0.274933 1.659420 68 V 0.281181 1.902992 69 V 0.330912 1.354777 70 V 0.341714 1.884701 71 V 0.351290 2.029485 72 V 0.353261 2.195527 73 V 0.436616 1.815969 74 V 0.444555 1.863343 75 V 0.450458 2.436702 76 V 0.466435 2.154328 77 V 0.487889 1.763140 78 V 0.503153 2.062651 79 V 0.514340 1.980158 80 V 0.528152 2.069257 81 V 0.535858 1.980586 82 V 0.554337 1.789348 83 V 0.567974 1.829940 84 V 0.577073 2.184048 85 V 0.596978 2.212441 86 V 0.597049 1.859625 87 V 0.600117 2.315182 88 V 0.608763 2.194212 89 V 0.621587 2.465602 90 V 0.639704 2.895004 91 V 0.648296 2.089401 92 V 0.650181 3.249449 93 V 0.664797 2.336035 94 V 0.673895 2.508606 95 V 0.697952 2.489180 96 V 0.702408 2.244950 97 V 0.716684 2.454646 98 V 0.733830 2.012834 99 V 0.754925 2.219499 100 V 0.763564 2.294416 101 V 0.764624 2.483096 102 V 0.797430 2.281535 103 V 0.810865 2.435012 104 V 0.827886 2.814169 105 V 0.839117 2.750691 106 V 0.841348 2.439043 107 V 0.845733 2.795187 108 V 0.854005 2.770433 109 V 0.870391 2.615896 110 V 0.871879 2.515896 111 V 0.880416 2.662968 112 V 0.882900 2.517138 113 V 0.917641 2.442319 114 V 0.926171 2.483340 115 V 0.929585 2.554074 116 V 0.951844 2.759970 117 V 0.970694 2.306128 118 V 0.979620 2.358409 119 V 1.001363 3.074572 120 V 1.011235 3.421046 121 V 1.022532 2.611001 122 V 1.047575 2.900337 123 V 1.050367 2.303595 124 V 1.095391 3.114351 125 V 1.112503 2.305991 126 V 1.145859 2.346238 127 V 1.177770 2.347808 128 V 1.193961 2.280869 129 V 1.207931 2.369105 130 V 1.261824 2.543299 131 V 1.271589 2.446621 132 V 1.283112 2.540274 133 V 1.375205 2.532894 134 V 1.380697 2.503181 135 V 1.392599 2.547511 136 V 1.401333 2.594981 137 V 1.416435 2.588723 138 V 1.417919 2.639723 139 V 1.424598 2.650187 140 V 1.446244 2.488215 141 V 1.458660 2.574922 142 V 1.466806 2.660784 143 V 1.495068 2.612918 144 V 1.515789 2.674591 145 V 1.535036 2.746417 146 V 1.654627 3.228306 147 V 1.687536 2.958687 148 V 1.687799 2.967329 149 V 1.753684 2.802267 150 V 1.802884 2.949392 151 V 1.807678 2.862268 152 V 1.807812 3.201530 153 V 1.832775 3.456774 154 V 1.832953 3.215751 155 V 1.860167 3.338266 156 V 1.873586 3.142385 157 V 1.890530 3.104865 158 V 1.899715 3.174019 159 V 1.910658 3.124037 160 V 1.919785 3.359616 161 V 1.943715 3.202825 162 V 1.982534 3.457601 163 V 2.025188 4.045367 164 V 2.028346 3.413590 165 V 2.037305 3.559478 166 V 2.043438 3.679496 167 V 2.053870 3.493071 168 V 2.055380 3.345071 169 V 2.095786 3.354123 170 V 2.098165 3.510108 171 V 2.134208 3.365843 172 V 2.154608 3.627872 173 V 2.221380 3.485108 174 V 2.251133 3.614169 175 V 2.262351 3.719391 176 V 2.276938 3.531685 177 V 2.293685 3.512523 178 V 2.311959 3.817839 179 V 2.328148 3.666880 180 V 2.383674 3.730965 181 V 2.479350 4.160762 182 V 2.487416 4.079561 183 V 2.494881 3.741320 184 V 2.566433 3.817991 185 V 2.571644 3.892112 186 V 2.583543 4.208758 187 V 2.598866 3.878065 188 V 2.605008 4.185892 189 V 2.618051 4.606076 190 V 2.630434 4.296218 191 V 2.678447 4.523328 192 V 2.697724 4.692483 193 V 2.757422 4.552901 194 V 2.796469 4.244381 195 V 2.811543 4.511916 196 V 2.935935 4.752604 197 V 2.947458 5.078002 198 V 2.950463 4.499357 199 V 2.987877 4.601497 200 V 3.006614 5.008792 201 V 3.168883 4.915240 202 V 3.287239 5.223881 203 V 3.925640 10.106454 204 V 3.955501 10.300211 205 V 4.071390 10.175774 206 V 4.079360 10.400383 207 V 4.127084 10.183298 208 V 4.165976 10.134198 209 V 4.198647 10.254371 210 V 4.301460 10.198171 211 V 4.354084 10.941601 212 V 4.442106 10.628115 213 V 4.465080 10.196465 214 V 4.507062 10.479293 215 V 4.768620 11.211796 Total kinetic energy from orbitals= 5.701679495748D+02 Exact polarizability: 90.271 0.001 146.031 23.648 0.000 95.359 Approx polarizability: 119.741 0.003 321.183 39.759 0.000 152.851 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.5108 -0.9425 0.0006 0.0006 0.0009 3.0355 Low frequencies --- 10.9062 14.4920 21.7641 Diagonal vibrational polarizability: 48.4286321 7.7149308 19.5724034 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 -- 10.8687 14.4783 21.7550 Red. masses -- 5.1404 4.9469 4.6589 Frc consts -- 0.0004 0.0006 0.0013 IR Inten -- 0.0058 0.0039 0.0431 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 -0.01 0.25 0.00 -0.09 0.03 0.06 -0.04 2 1 -0.10 0.09 -0.01 0.36 0.00 -0.18 0.06 0.07 -0.07 3 6 0.06 0.04 0.01 0.25 0.00 -0.09 -0.03 0.06 0.04 4 1 0.10 0.09 0.01 0.36 0.00 -0.18 -0.06 0.07 0.07 5 6 0.12 -0.04 0.02 0.09 0.00 0.02 -0.07 0.04 0.08 6 6 0.05 -0.11 0.01 -0.06 0.00 0.14 -0.03 0.02 0.04 7 1 0.10 -0.17 0.01 -0.18 0.00 0.23 -0.06 0.01 0.07 8 6 -0.05 -0.11 -0.01 -0.06 0.00 0.14 0.03 0.02 -0.04 9 1 -0.10 -0.17 -0.01 -0.18 0.00 0.23 0.06 0.01 -0.07 10 6 -0.12 -0.04 -0.02 0.09 0.00 0.02 0.07 0.04 -0.08 11 8 0.22 -0.04 0.03 0.09 0.00 0.03 -0.13 0.04 0.15 12 8 -0.22 -0.04 -0.03 0.09 0.00 0.03 0.13 0.04 -0.15 13 6 -0.17 0.03 -0.08 -0.15 0.00 -0.04 0.02 -0.10 -0.18 14 6 -0.10 0.18 -0.05 -0.16 0.00 -0.04 0.01 0.07 -0.11 15 6 0.10 0.18 0.05 -0.16 0.00 -0.04 -0.01 0.07 0.11 16 6 0.17 0.03 0.08 -0.15 0.00 -0.04 -0.02 -0.10 0.18 17 1 -0.31 -0.01 -0.14 -0.15 0.00 -0.04 0.03 -0.15 -0.35 18 1 -0.19 0.28 -0.09 -0.16 0.00 -0.04 0.02 0.19 -0.21 19 1 0.19 0.28 0.09 -0.16 0.00 -0.04 -0.02 0.19 0.21 20 1 0.31 -0.01 0.14 -0.15 0.00 -0.04 -0.03 -0.15 0.35 21 6 0.00 -0.08 0.00 -0.14 0.00 -0.04 0.00 -0.23 0.00 22 1 0.00 -0.25 0.00 -0.14 0.00 -0.05 0.00 -0.25 0.00 23 1 0.00 -0.07 0.00 -0.14 0.00 -0.04 0.00 -0.39 0.00 4 5 6 A A A Frequencies -- 50.2682 59.6173 62.1156 Red. masses -- 5.4011 3.8468 3.1639 Frc consts -- 0.0080 0.0081 0.0072 IR Inten -- 0.2892 0.0044 0.4543 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.08 0.02 0.03 0.00 -0.02 0.00 0.05 2 1 -0.18 0.00 0.16 0.04 0.01 0.00 -0.05 0.00 0.06 3 6 -0.07 0.00 0.08 -0.02 0.03 0.00 -0.02 0.00 0.05 4 1 -0.18 0.00 0.16 -0.04 0.01 0.00 -0.05 0.00 0.06 5 6 0.10 0.00 -0.05 -0.04 0.05 0.00 0.01 0.00 0.02 6 6 0.22 0.00 -0.14 -0.02 0.07 0.00 0.04 0.00 0.00 7 1 0.32 0.00 -0.22 -0.03 0.09 -0.01 0.06 0.00 -0.02 8 6 0.22 0.00 -0.14 0.02 0.07 0.00 0.04 0.00 0.00 9 1 0.32 0.00 -0.22 0.03 0.09 0.01 0.06 0.00 -0.02 10 6 0.10 0.00 -0.05 0.04 0.05 0.00 0.01 0.00 0.02 11 8 0.13 0.00 -0.07 -0.08 0.05 -0.01 0.01 0.00 0.02 12 8 0.13 0.00 -0.07 0.08 0.05 0.01 0.01 0.00 0.02 13 6 -0.17 0.00 0.08 -0.23 -0.09 0.10 0.05 0.00 -0.07 14 6 -0.13 0.00 0.06 -0.14 -0.07 0.06 -0.21 0.00 0.06 15 6 -0.13 0.00 0.06 0.14 -0.07 -0.06 -0.21 0.00 0.06 16 6 -0.17 0.00 0.08 0.23 -0.09 -0.10 0.05 0.00 -0.07 17 1 -0.18 0.00 0.09 -0.43 -0.09 0.19 0.12 0.00 -0.10 18 1 -0.10 0.00 0.05 -0.26 -0.06 0.11 -0.39 0.00 0.15 19 1 -0.10 0.00 0.05 0.26 -0.06 -0.11 -0.39 0.00 0.15 20 1 -0.18 0.00 0.09 0.43 -0.09 -0.19 0.12 0.00 -0.10 21 6 -0.19 0.00 0.09 0.00 -0.09 0.00 0.23 0.00 -0.15 22 1 -0.19 0.00 0.10 0.00 -0.28 0.00 0.28 0.00 -0.36 23 1 -0.20 0.00 0.08 0.00 0.09 0.00 0.42 0.00 -0.05 7 8 9 A A A Frequencies -- 102.4425 247.0279 342.3238 Red. masses -- 8.7769 5.2366 3.4166 Frc consts -- 0.0543 0.1883 0.2359 IR Inten -- 17.0058 0.0235 0.0124 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.00 0.13 0.20 0.00 -0.15 0.18 0.00 -0.13 2 1 -0.21 0.00 0.15 0.33 0.00 -0.25 0.34 0.00 -0.25 3 6 -0.18 0.00 0.13 -0.20 0.00 0.15 -0.18 0.00 0.13 4 1 -0.21 0.00 0.15 -0.33 0.00 0.25 -0.34 0.00 0.25 5 6 -0.03 0.00 0.01 -0.15 0.00 0.11 0.00 0.00 0.00 6 6 -0.24 0.00 0.17 -0.18 0.00 0.13 0.19 0.00 -0.15 7 1 -0.30 0.00 0.22 -0.30 0.00 0.23 0.36 0.00 -0.28 8 6 -0.24 0.00 0.18 0.18 0.00 -0.13 -0.19 0.00 0.15 9 1 -0.30 0.00 0.22 0.30 0.00 -0.23 -0.36 0.00 0.28 10 6 -0.03 0.00 0.01 0.15 0.00 -0.11 0.00 0.00 0.00 11 8 0.31 0.00 -0.24 0.15 0.00 -0.11 0.00 0.00 0.01 12 8 0.31 0.00 -0.24 -0.15 0.00 0.11 0.00 0.00 -0.01 13 6 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 19 1 0.02 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 20 1 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 21 6 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 351.7346 411.6964 454.6636 Red. masses -- 1.5264 10.6854 4.9737 Frc consts -- 0.1113 1.0671 0.6058 IR Inten -- 13.6474 25.5141 0.0087 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.14 0.03 0.20 -0.12 -0.03 -0.16 2 1 0.00 0.00 0.00 0.15 0.00 0.22 -0.21 0.20 -0.29 3 6 0.00 0.00 0.00 0.14 -0.03 0.20 0.12 -0.03 0.16 4 1 0.00 0.00 0.00 0.15 0.00 0.22 0.21 0.20 0.29 5 6 0.00 0.00 0.00 0.07 0.00 0.09 0.13 0.00 0.17 6 6 0.00 0.00 0.00 0.15 0.03 0.19 0.12 0.03 0.16 7 1 0.00 0.00 0.00 0.16 0.00 0.21 0.22 -0.20 0.28 8 6 0.00 0.00 0.00 0.15 -0.03 0.19 -0.12 0.03 -0.16 9 1 0.00 0.00 0.00 0.16 0.00 0.21 -0.22 -0.20 -0.28 10 6 0.00 0.00 0.00 0.07 0.00 0.09 -0.13 0.00 -0.17 11 8 0.00 0.00 0.00 -0.29 0.00 -0.38 -0.11 0.00 -0.15 12 8 0.00 0.00 0.00 -0.29 0.00 -0.38 0.11 0.00 0.15 13 6 -0.12 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.06 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.06 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.12 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.16 0.00 0.07 0.01 0.00 -0.01 0.00 0.00 0.00 18 1 0.15 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.15 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.16 0.00 0.07 0.01 0.00 -0.01 0.00 0.00 0.00 21 6 0.06 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.20 0.00 -0.61 0.00 0.00 0.01 0.00 0.00 0.00 23 1 0.60 0.00 0.25 -0.01 0.00 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 454.7419 515.2460 522.8001 Red. masses -- 11.2241 1.9363 2.4042 Frc consts -- 1.3675 0.3029 0.3872 IR Inten -- 0.1713 1.6945 0.1123 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.03 0.14 -0.02 0.00 0.01 0.00 0.00 0.00 2 1 0.02 0.22 0.00 -0.38 0.00 0.28 0.00 0.00 0.00 3 6 0.11 0.03 0.14 -0.02 0.00 0.01 0.00 0.00 0.00 4 1 0.02 -0.22 0.00 -0.38 0.00 0.28 0.00 0.00 0.00 5 6 0.00 0.39 0.00 0.15 0.00 -0.12 0.00 0.00 0.00 6 6 -0.11 0.03 -0.14 -0.02 0.00 0.01 0.00 0.00 0.00 7 1 0.01 -0.22 -0.02 -0.39 0.00 0.30 0.00 0.00 0.00 8 6 -0.11 -0.03 -0.14 -0.02 0.00 0.01 0.00 0.00 0.00 9 1 0.01 0.22 -0.02 -0.39 0.00 0.30 0.00 0.00 0.00 10 6 0.00 -0.39 0.00 0.15 0.00 -0.12 0.00 0.00 0.00 11 8 0.00 0.42 0.00 -0.04 0.00 0.03 0.00 0.00 0.00 12 8 0.00 -0.42 0.00 -0.04 0.00 0.03 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.00 -0.07 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.17 0.00 0.09 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.17 0.00 -0.09 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 0.07 17 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.53 0.00 0.26 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.53 0.00 -0.26 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 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 0.30 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.31 0.00 16 17 18 A A A Frequencies -- 602.1983 689.3348 713.3380 Red. masses -- 6.6508 1.1737 1.2793 Frc consts -- 1.4210 0.3286 0.3835 IR Inten -- 0.0103 66.9366 1.1141 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.31 0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.02 0.36 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 3 6 -0.04 0.31 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.02 0.36 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 5 6 -0.04 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.04 -0.30 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.35 -0.03 0.02 0.00 -0.01 0.00 0.00 0.00 8 6 0.04 -0.30 0.06 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.02 -0.35 0.03 0.02 0.00 -0.01 0.00 0.00 0.00 10 6 0.04 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.12 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.12 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 0.00 -0.02 14 6 0.00 0.00 0.00 -0.05 0.00 0.02 0.09 0.00 -0.04 15 6 0.00 0.00 0.00 -0.05 0.00 0.02 -0.09 0.00 0.04 16 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 0.00 0.02 17 1 0.00 0.00 0.00 0.49 0.00 -0.24 -0.61 0.00 0.29 18 1 0.00 0.00 0.00 0.33 0.00 -0.16 -0.12 0.00 0.06 19 1 0.00 0.00 0.00 0.33 0.00 -0.16 0.12 0.00 -0.06 20 1 0.00 0.00 0.00 0.49 0.00 -0.24 0.61 0.00 -0.29 21 6 0.00 0.00 0.00 -0.08 0.00 0.04 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.02 0.00 -0.23 0.00 0.14 0.00 23 1 0.00 0.00 0.00 0.17 0.00 0.17 0.00 -0.15 0.00 19 20 21 A A A Frequencies -- 756.2409 756.5570 777.1896 Red. masses -- 1.2343 3.9290 7.3255 Frc consts -- 0.4159 1.3250 2.6070 IR Inten -- 0.5919 0.6171 0.0341 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.04 -0.02 0.17 -0.03 0.21 0.04 0.28 2 1 -0.39 0.00 0.29 -0.11 0.39 -0.15 0.18 0.15 0.24 3 6 0.05 0.00 -0.04 0.02 0.17 0.03 0.21 -0.04 0.28 4 1 -0.39 0.00 0.29 0.11 0.39 0.15 0.18 -0.15 0.24 5 6 0.01 0.00 0.00 0.00 -0.16 0.00 0.00 -0.12 0.00 6 6 -0.06 0.00 0.05 -0.02 0.17 -0.03 -0.21 -0.04 -0.28 7 1 0.40 -0.01 -0.30 -0.12 0.40 -0.14 -0.18 -0.14 -0.24 8 6 -0.06 0.00 0.05 0.02 0.17 0.03 -0.21 0.04 -0.28 9 1 0.40 0.01 -0.30 0.12 0.40 0.14 -0.18 0.14 -0.24 10 6 0.01 0.00 0.00 0.00 -0.16 0.00 0.00 0.12 0.00 11 8 0.00 0.00 0.00 0.00 -0.19 0.00 0.00 -0.14 0.00 12 8 0.00 0.00 0.00 0.00 -0.19 0.00 0.00 0.14 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 0.00 0.01 -0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 797.7340 812.6132 814.2296 Red. masses -- 6.9620 5.0729 5.6532 Frc consts -- 2.6103 1.9737 2.2082 IR Inten -- 0.0587 0.5915 4.3354 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.27 0.00 -0.20 0.01 0.00 -0.01 0.00 0.00 0.00 3 6 -0.14 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.27 0.00 0.20 0.01 0.00 -0.01 0.00 0.00 0.00 5 6 0.36 0.00 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.14 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.27 0.00 0.21 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.14 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.27 0.00 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.36 0.00 0.27 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.08 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.08 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.01 0.30 -0.03 0.07 -0.14 0.16 14 6 0.00 0.00 0.00 -0.07 0.04 -0.14 0.12 0.24 0.26 15 6 0.00 0.00 0.00 -0.07 -0.04 -0.14 -0.12 0.24 -0.26 16 6 0.00 0.00 0.00 -0.01 -0.30 -0.03 -0.07 -0.14 -0.16 17 1 -0.02 0.00 0.01 -0.13 0.24 -0.22 -0.09 -0.26 -0.21 18 1 -0.01 0.00 0.00 0.02 -0.29 0.07 0.17 0.12 0.33 19 1 0.01 0.00 0.00 0.02 0.29 0.07 -0.17 0.12 -0.33 20 1 0.02 0.00 -0.01 -0.13 -0.24 -0.22 0.09 -0.26 0.21 21 6 0.00 0.00 0.00 0.15 0.00 0.33 0.00 -0.20 0.00 22 1 0.00 -0.01 0.00 0.16 0.00 0.27 0.00 0.12 0.00 23 1 0.00 -0.01 0.00 0.10 0.00 0.30 0.00 0.12 0.00 25 26 27 A A A Frequencies -- 902.6602 929.4965 932.1736 Red. masses -- 2.0485 1.9708 2.1732 Frc consts -- 0.9834 1.0032 1.1126 IR Inten -- 79.8826 23.7002 8.3099 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.40 0.00 -0.30 0.01 0.00 -0.01 0.00 0.00 0.00 3 6 -0.08 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.40 0.00 -0.30 0.01 0.00 -0.01 0.00 0.00 0.00 5 6 0.13 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.07 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.36 -0.01 -0.27 0.01 0.00 0.00 0.00 0.00 0.00 8 6 -0.07 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.36 0.01 -0.27 0.01 0.00 0.00 0.00 0.00 0.00 10 6 0.13 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.03 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.03 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.12 -0.02 -0.07 0.05 0.15 0.05 14 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.05 0.00 15 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.05 0.00 16 6 0.00 0.00 0.00 0.12 0.02 -0.07 0.05 -0.15 0.05 17 1 0.00 0.00 0.01 -0.26 -0.04 0.05 0.18 0.28 0.44 18 1 0.01 0.00 0.00 -0.31 0.04 0.13 0.00 -0.26 0.16 19 1 0.01 0.00 0.00 -0.31 -0.04 0.13 0.00 0.26 0.16 20 1 0.00 0.00 0.01 -0.26 0.04 0.05 0.18 -0.28 0.44 21 6 0.00 0.00 -0.01 -0.19 0.00 0.12 -0.12 0.00 -0.18 22 1 0.00 0.00 0.01 -0.03 0.00 -0.49 -0.10 0.00 -0.27 23 1 -0.01 0.00 -0.01 0.37 0.00 0.40 -0.02 0.00 -0.12 28 29 30 A A A Frequencies -- 950.5032 950.8422 957.3904 Red. masses -- 1.2500 3.6352 1.3490 Frc consts -- 0.6654 1.9364 0.7285 IR Inten -- 0.0129 17.5183 0.1838 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.14 0.07 0.18 -0.01 0.00 -0.01 2 1 0.00 0.00 0.00 0.24 -0.18 0.31 -0.02 0.01 -0.02 3 6 0.00 0.00 0.00 -0.14 0.07 -0.18 0.01 0.00 0.01 4 1 0.00 0.00 0.00 -0.24 -0.18 -0.31 0.02 0.01 0.02 5 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.13 0.07 0.19 -0.01 0.00 -0.01 7 1 0.00 0.00 -0.01 0.25 -0.17 0.29 0.00 0.01 -0.03 8 6 0.00 0.00 0.00 -0.13 0.07 -0.19 0.01 0.00 0.01 9 1 0.00 0.00 -0.01 -0.25 -0.17 -0.29 0.00 0.01 0.03 10 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 13 6 -0.06 0.00 0.03 0.01 0.00 0.00 0.04 0.00 -0.02 14 6 0.07 0.00 -0.04 -0.02 0.00 0.01 -0.10 0.00 0.05 15 6 0.07 0.00 -0.04 0.02 0.00 -0.01 0.10 0.00 -0.05 16 6 -0.06 0.00 0.03 -0.01 0.00 0.00 -0.04 0.00 0.02 17 1 0.41 0.00 -0.20 -0.05 0.00 0.02 -0.25 0.00 0.12 18 1 -0.48 0.00 0.23 0.11 0.00 -0.05 0.57 0.00 -0.28 19 1 -0.48 0.00 0.23 -0.11 0.00 0.05 -0.57 0.00 0.28 20 1 0.41 0.00 -0.20 0.05 0.00 -0.02 0.25 0.00 -0.12 21 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.00 -0.02 0.00 0.02 0.00 0.00 0.05 0.00 23 1 0.01 0.00 0.03 0.00 -0.01 0.00 0.00 -0.03 0.00 31 32 33 A A A Frequencies -- 979.6570 1004.6158 1023.5289 Red. masses -- 1.6257 1.2745 1.2514 Frc consts -- 0.9193 0.7579 0.7724 IR Inten -- 5.8307 0.7736 0.0412 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.00 -0.02 0.08 0.00 -0.06 2 1 -0.01 0.00 0.00 -0.15 0.00 0.12 -0.54 0.00 0.40 3 6 0.00 0.00 0.00 -0.03 0.00 0.02 -0.08 0.00 0.06 4 1 0.01 0.00 0.00 0.15 0.00 -0.12 0.54 0.00 -0.40 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.09 0.00 -0.06 -0.02 0.00 0.02 7 1 0.00 0.00 0.00 -0.53 0.00 0.41 0.16 0.00 -0.12 8 6 0.00 0.00 0.00 -0.09 0.00 0.06 0.02 0.00 -0.02 9 1 0.00 0.00 0.00 0.53 0.00 -0.41 -0.16 0.00 0.12 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.01 0.13 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 0.13 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.06 0.17 0.15 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.08 -0.18 0.14 0.02 0.00 -0.01 0.00 0.00 0.00 19 1 -0.08 -0.18 -0.14 -0.02 0.00 0.01 0.00 0.00 0.00 20 1 -0.06 0.17 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 -0.60 0.00 0.00 0.00 0.00 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1023.5621 1089.8692 1124.9756 Red. masses -- 2.5935 1.4469 1.1229 Frc consts -- 1.6009 1.0126 0.8373 IR Inten -- 0.3882 43.9559 1.8385 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.03 0.05 0.00 0.00 0.00 2 1 0.00 0.00 0.00 -0.12 0.45 -0.16 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.03 -0.03 0.05 0.00 0.00 0.00 4 1 0.00 0.00 0.00 -0.12 -0.45 -0.16 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.06 0.00 -0.08 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.04 0.03 0.05 0.00 0.00 0.00 7 1 -0.01 -0.01 0.01 -0.11 0.44 -0.16 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.04 -0.03 0.05 0.00 0.00 0.00 9 1 -0.01 0.01 0.01 -0.11 -0.44 -0.16 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.06 0.00 -0.08 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 13 6 0.00 0.11 0.00 0.00 0.00 0.00 0.01 -0.05 0.04 14 6 0.03 0.23 0.06 0.00 0.00 0.00 0.00 0.02 -0.01 15 6 0.03 -0.23 0.06 0.00 0.00 0.00 0.00 0.02 0.01 16 6 0.00 -0.11 0.00 0.00 0.00 0.00 -0.01 -0.05 -0.04 17 1 -0.02 0.10 -0.08 0.00 0.00 0.00 0.23 0.10 0.47 18 1 -0.09 0.61 -0.15 0.00 0.01 0.00 -0.10 0.36 -0.23 19 1 -0.09 -0.61 -0.15 0.00 -0.01 0.00 0.10 0.36 0.23 20 1 -0.02 -0.10 -0.08 0.00 0.00 0.00 -0.23 0.10 -0.47 21 6 -0.04 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.04 0.00 -0.10 0.00 0.00 0.00 0.00 -0.04 0.00 23 1 -0.05 0.00 -0.09 0.00 0.00 0.00 0.00 -0.20 0.00 37 38 39 A A A Frequencies -- 1134.0556 1140.9077 1175.5556 Red. masses -- 1.1230 1.2380 1.0730 Frc consts -- 0.8509 0.9495 0.8737 IR Inten -- 0.7127 0.2966 0.3205 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 0.03 -0.01 2 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.43 -0.21 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.43 -0.21 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 7 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.15 -0.43 0.21 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 9 1 0.00 0.00 0.00 0.01 0.01 0.00 0.15 0.43 0.21 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 13 6 -0.07 0.00 0.03 0.01 -0.02 0.01 0.00 0.00 0.00 14 6 0.01 0.00 0.00 -0.03 -0.04 -0.07 0.00 0.00 0.00 15 6 -0.01 0.00 0.00 -0.03 0.04 -0.07 0.00 0.00 0.00 16 6 0.07 0.00 -0.03 0.01 0.02 0.01 0.00 0.00 0.00 17 1 0.05 -0.01 -0.10 0.21 0.12 0.44 0.00 0.00 -0.01 18 1 0.08 -0.04 -0.01 -0.15 0.34 -0.31 0.00 -0.01 0.01 19 1 -0.08 -0.04 0.01 -0.15 -0.34 -0.31 0.00 0.01 0.01 20 1 -0.05 -0.01 0.10 0.21 -0.12 0.44 0.00 0.00 -0.01 21 6 0.00 0.01 0.00 0.03 0.00 0.07 0.00 0.00 0.00 22 1 0.00 0.69 0.00 0.04 0.00 0.09 0.00 0.00 0.00 23 1 0.00 -0.69 0.00 0.04 0.00 0.08 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1240.8651 1284.2873 1326.9485 Red. masses -- 2.1586 1.6504 2.7887 Frc consts -- 1.9583 1.6038 2.8930 IR Inten -- 0.0586 0.9107 82.8422 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.04 0.00 0.00 0.00 -0.05 0.01 -0.06 2 1 0.18 -0.36 0.24 0.00 0.00 0.00 -0.17 0.34 -0.24 3 6 -0.03 0.03 -0.04 0.00 0.00 0.00 -0.05 -0.01 -0.06 4 1 -0.18 -0.36 -0.24 0.00 0.00 0.00 -0.17 -0.34 -0.24 5 6 0.13 0.00 0.17 0.00 0.00 0.00 0.15 0.00 0.21 6 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 -0.05 0.01 -0.06 7 1 -0.18 0.36 -0.24 0.00 0.00 0.00 -0.18 0.35 -0.24 8 6 0.03 -0.03 0.04 0.00 0.00 0.00 -0.05 -0.01 -0.06 9 1 0.18 0.36 0.24 0.00 0.00 0.00 -0.18 -0.35 -0.24 10 6 -0.13 0.00 -0.17 0.00 0.00 0.00 0.15 0.00 0.21 11 8 -0.02 0.00 -0.02 0.00 0.00 0.00 -0.02 0.00 -0.03 12 8 0.02 0.00 0.02 0.00 0.00 0.00 -0.02 0.00 -0.03 13 6 0.00 0.00 0.00 -0.01 0.05 -0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.02 0.01 -0.05 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.02 0.01 0.05 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 0.05 0.01 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.12 0.15 0.26 0.00 0.00 0.01 18 1 0.00 0.00 0.00 0.03 -0.16 0.06 0.00 0.01 0.00 19 1 0.00 0.00 0.00 -0.03 -0.16 -0.06 0.00 -0.01 0.00 20 1 0.00 0.00 0.00 -0.12 0.15 -0.26 0.00 0.00 0.01 21 6 0.00 0.00 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.60 0.00 0.00 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.56 0.00 -0.01 0.00 -0.01 43 44 45 A A A Frequencies -- 1332.3272 1396.1236 1405.9223 Red. masses -- 1.6822 1.5353 2.3007 Frc consts -- 1.7593 1.7632 2.6793 IR Inten -- 0.6730 4.6834 0.0224 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 -0.06 0.07 -0.08 0.06 -0.10 2 1 0.00 0.00 0.00 -0.14 0.45 -0.19 0.09 -0.40 0.12 3 6 0.00 0.00 0.00 -0.05 -0.06 -0.07 0.08 0.06 0.10 4 1 0.00 0.00 0.00 0.14 0.45 0.19 -0.09 -0.40 -0.12 5 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.07 0.00 -0.09 6 6 0.00 0.00 0.00 0.05 -0.06 0.06 0.09 -0.07 0.12 7 1 0.00 0.00 0.00 -0.13 0.41 -0.18 -0.11 0.47 -0.15 8 6 0.00 0.00 0.00 -0.05 -0.06 -0.06 -0.09 -0.07 -0.12 9 1 0.00 0.00 0.00 0.13 0.41 0.18 0.11 0.47 0.15 10 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.07 0.00 0.09 11 8 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.01 12 8 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.00 -0.01 13 6 -0.04 -0.09 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.04 -0.09 0.09 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.17 0.06 0.35 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.15 -0.43 0.31 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.15 -0.43 -0.31 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.17 0.06 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1419.8740 1446.6838 1567.2301 Red. masses -- 1.8195 1.1601 5.6348 Frc consts -- 2.1612 1.4305 8.1544 IR Inten -- 10.7906 8.0511 6.8328 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.03 -0.08 -0.05 -0.01 -0.02 -0.03 0.15 -0.07 0.31 14 6 -0.01 0.16 -0.03 0.00 0.02 0.01 -0.11 0.14 -0.24 15 6 -0.01 -0.16 -0.03 0.00 -0.02 0.01 -0.11 -0.14 -0.24 16 6 -0.03 0.08 -0.05 -0.01 0.02 -0.03 0.15 0.07 0.31 17 1 0.18 0.07 0.38 0.06 0.03 0.12 -0.12 -0.31 -0.25 18 1 0.14 -0.32 0.28 0.03 -0.06 0.06 -0.04 -0.19 -0.08 19 1 0.14 0.32 0.28 0.03 0.06 0.06 -0.04 0.19 -0.08 20 1 0.18 -0.07 0.38 0.06 -0.03 0.12 -0.12 0.31 -0.25 21 6 0.01 0.00 0.01 0.04 0.00 0.09 -0.02 0.00 -0.05 22 1 -0.04 0.00 0.27 0.19 0.00 -0.66 0.02 0.00 -0.27 23 1 0.23 0.00 0.15 -0.62 0.00 -0.29 -0.21 0.00 -0.15 49 50 51 A A A Frequencies -- 1655.4131 1656.2799 1690.3514 Red. masses -- 7.5390 5.1194 8.2631 Frc consts -- 12.1724 8.2745 13.9106 IR Inten -- 19.7443 1.4777 0.1988 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.36 -0.04 0.00 0.00 0.00 -0.02 0.38 -0.03 2 1 0.17 -0.08 0.23 0.00 0.00 0.00 0.18 -0.07 0.25 3 6 -0.03 -0.36 -0.04 0.00 0.00 0.00 -0.02 -0.38 -0.03 4 1 0.17 0.08 0.23 0.00 0.00 0.00 0.18 0.07 0.25 5 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.16 0.00 6 6 -0.03 0.40 -0.04 0.00 0.00 0.00 0.02 -0.34 0.03 7 1 0.20 -0.09 0.25 0.00 0.00 0.00 -0.17 0.07 -0.22 8 6 -0.03 -0.40 -0.04 0.00 0.00 0.00 0.02 0.34 0.03 9 1 0.20 0.09 0.25 0.00 0.00 0.00 -0.17 -0.07 -0.22 10 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.16 0.00 11 8 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.18 0.00 12 8 0.01 0.01 0.02 0.00 0.00 0.00 0.00 -0.18 0.00 13 6 0.00 0.00 0.01 0.12 -0.05 0.25 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.13 0.12 -0.27 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.13 0.12 0.27 0.00 0.00 0.00 16 6 0.00 0.00 0.01 -0.12 -0.05 -0.25 0.00 0.00 0.00 17 1 0.00 -0.01 0.00 -0.06 -0.24 -0.13 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.02 -0.45 0.03 0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.02 -0.45 -0.03 0.00 0.00 0.00 20 1 0.00 0.01 0.00 0.06 -0.24 0.13 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 0.00 -0.18 0.00 0.00 0.00 0.02 23 1 -0.01 0.00 0.00 0.00 -0.17 0.00 0.01 0.00 0.01 52 53 54 A A A Frequencies -- 1754.7356 1755.9237 3030.0318 Red. masses -- 9.2291 10.9444 1.0617 Frc consts -- 16.7430 19.8816 5.7431 IR Inten -- 3.4793 307.3637 8.8684 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.18 -0.02 0.00 -0.05 0.00 0.00 0.00 0.00 2 1 0.12 -0.18 0.17 -0.07 0.17 -0.10 0.00 0.00 0.00 3 6 -0.01 -0.18 -0.02 0.00 -0.05 0.00 0.00 0.00 0.00 4 1 0.12 0.18 0.17 0.07 0.17 0.10 0.00 0.00 0.00 5 6 -0.01 0.46 0.00 -0.01 0.53 0.00 0.00 0.00 0.00 6 6 0.01 -0.17 0.02 0.01 -0.05 0.01 0.00 0.00 0.00 7 1 -0.12 0.18 -0.16 -0.07 0.18 -0.10 0.00 0.00 0.00 8 6 0.01 0.17 0.02 -0.01 -0.05 -0.01 0.00 0.00 0.00 9 1 -0.12 -0.18 -0.16 0.07 0.18 0.10 0.00 0.00 0.00 10 6 -0.01 -0.46 0.00 0.01 0.53 0.00 0.00 0.00 0.00 11 8 0.00 -0.27 0.00 0.00 -0.34 0.00 0.00 0.00 0.00 12 8 0.00 0.27 0.00 0.00 -0.34 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.02 -0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.02 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.07 22 1 0.00 0.00 0.00 0.00 0.01 0.00 0.58 0.00 0.11 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.40 0.00 0.70 55 56 57 A A A Frequencies -- 3054.6295 3200.9704 3209.6945 Red. masses -- 1.0978 1.0872 1.0870 Frc consts -- 6.0349 6.5636 6.5978 IR Inten -- 10.9225 1.9452 5.6808 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.03 -0.04 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.36 0.38 0.48 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.03 -0.03 0.04 0.00 0.00 0.00 4 1 0.00 0.00 0.00 -0.36 0.38 -0.48 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 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 0.01 0.01 0.01 -0.01 -0.01 -0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 -0.04 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.24 0.07 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.24 0.37 0.49 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.24 0.37 -0.49 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.24 -0.07 21 6 0.09 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.78 0.00 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.26 0.00 0.53 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3214.2253 3218.5186 3220.9094 Red. masses -- 1.0874 1.0988 1.0894 Frc consts -- 6.6189 6.7063 6.6588 IR Inten -- 1.0002 5.9563 14.1968 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.04 -0.04 0.00 0.00 0.00 2 1 0.01 0.01 0.01 0.36 0.38 0.47 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.03 0.04 -0.04 0.00 0.00 0.00 4 1 -0.01 0.01 -0.01 0.36 -0.38 0.47 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.36 -0.38 -0.47 0.03 0.04 0.05 0.00 0.00 0.00 8 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.36 -0.38 0.47 0.03 -0.04 0.05 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 0.04 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 17 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 0.35 -0.10 18 1 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.22 -0.34 -0.44 19 1 0.00 -0.01 0.01 0.00 0.00 0.00 -0.22 0.34 -0.44 20 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 -0.35 -0.10 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 -0.01 0.00 0.00 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 -- 3231.0739 3241.3560 3246.4243 Red. masses -- 1.0987 1.0988 1.1048 Frc consts -- 6.7578 6.8018 6.8601 IR Inten -- 2.7624 13.6635 2.8698 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 1 -0.03 -0.04 -0.05 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 1 -0.03 0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 -0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.36 0.38 0.47 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.03 0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.36 -0.38 0.47 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.01 -0.06 0.02 0.01 -0.05 0.02 14 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.01 -0.02 -0.03 15 6 0.00 0.00 0.00 0.01 -0.01 0.02 -0.01 0.02 -0.03 16 6 0.00 0.00 0.00 -0.01 -0.06 -0.02 0.01 0.05 0.02 17 1 0.00 0.01 0.00 -0.09 0.63 -0.18 -0.08 0.57 -0.17 18 1 0.00 0.00 0.00 0.09 0.14 0.19 0.13 0.21 0.27 19 1 0.00 0.00 0.00 -0.09 0.14 -0.19 0.13 -0.21 0.27 20 1 0.00 -0.01 0.00 0.09 0.63 0.18 -0.08 -0.57 -0.17 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 -0.02 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 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: 174.06808 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1728.356833013.139993901.79515 X 0.99995 0.00000 0.01038 Y 0.00000 1.00000 0.00000 Z -0.01038 0.00000 0.99995 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05011 0.02875 0.02220 Rotational constants (GHZ): 1.04419 0.59896 0.46254 Zero-point vibrational energy 469305.8 (Joules/Mol) 112.16678 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 15.64 20.83 31.30 72.32 85.78 (Kelvin) 89.37 147.39 355.42 492.53 506.07 592.34 654.16 654.27 741.32 752.19 866.43 991.80 1026.33 1088.06 1088.52 1118.20 1147.76 1169.17 1171.49 1298.73 1337.34 1341.19 1367.56 1368.05 1377.47 1409.51 1445.42 1472.63 1472.68 1568.08 1618.59 1631.65 1641.51 1691.36 1785.33 1847.80 1909.18 1916.92 2008.71 2022.81 2042.88 2081.45 2254.89 2381.77 2383.01 2432.04 2524.67 2526.38 4359.53 4394.93 4605.48 4618.03 4624.55 4630.72 4634.16 4648.79 4663.58 4670.87 Zero-point correction= 0.178749 (Hartree/Particle) Thermal correction to Energy= 0.191460 Thermal correction to Enthalpy= 0.192404 Thermal correction to Gibbs Free Energy= 0.133873 Sum of electronic and zero-point Energies= -575.375658 Sum of electronic and thermal Energies= -575.362947 Sum of electronic and thermal Enthalpies= -575.362003 Sum of electronic and thermal Free Energies= -575.420534 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.143 44.718 123.189 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.370 Rotational 0.889 2.981 31.386 Vibrational 118.366 38.756 50.433 Vibration 1 0.593 1.987 7.846 Vibration 2 0.593 1.986 7.276 Vibration 3 0.593 1.985 6.467 Vibration 4 0.595 1.977 4.807 Vibration 5 0.597 1.974 4.470 Vibration 6 0.597 1.972 4.389 Vibration 7 0.605 1.947 3.407 Vibration 8 0.661 1.768 1.752 Vibration 9 0.721 1.591 1.201 Vibration 10 0.728 1.572 1.158 Vibration 11 0.776 1.445 0.921 Vibration 12 0.813 1.351 0.782 Vibration 13 0.813 1.350 0.782 Vibration 14 0.870 1.216 0.621 Vibration 15 0.878 1.200 0.604 Vibration 16 0.961 1.027 0.446 Q Log10(Q) Ln(Q) Total Bot 0.264740D-61 -61.577181 -141.786699 Total V=0 0.438072D+21 20.641545 47.528915 Vib (Bot) 0.181752D-75 -75.740520 -174.398992 Vib (Bot) 1 0.190641D+02 1.280216 2.947805 Vib (Bot) 2 0.143098D+02 1.155635 2.660947 Vib (Bot) 3 0.952101D+01 0.978683 2.253500 Vib (Bot) 4 0.411230D+01 0.614085 1.413982 Vib (Bot) 5 0.346396D+01 0.539573 1.242412 Vib (Bot) 6 0.332366D+01 0.521617 1.201067 Vib (Bot) 7 0.200239D+01 0.301548 0.694341 Vib (Bot) 8 0.791187D+00 -0.101721 -0.234221 Vib (Bot) 9 0.541627D+00 -0.266300 -0.613178 Vib (Bot) 10 0.523950D+00 -0.280710 -0.646358 Vib (Bot) 11 0.429193D+00 -0.367347 -0.845848 Vib (Bot) 12 0.375743D+00 -0.425109 -0.978850 Vib (Bot) 13 0.375654D+00 -0.425212 -0.979086 Vib (Bot) 14 0.314639D+00 -0.502188 -1.156330 Vib (Bot) 15 0.307955D+00 -0.511512 -1.177801 Vib (Bot) 16 0.247397D+00 -0.606606 -1.396761 Vib (V=0) 0.300751D+07 6.478206 14.916621 Vib (V=0) 1 0.195706D+02 1.291605 2.974030 Vib (V=0) 2 0.148186D+02 1.170806 2.695881 Vib (V=0) 3 0.100341D+02 1.001480 2.305992 Vib (V=0) 4 0.464258D+01 0.666760 1.535271 Vib (V=0) 5 0.399986D+01 0.602045 1.386259 Vib (V=0) 6 0.386106D+01 0.586707 1.350942 Vib (V=0) 7 0.256387D+01 0.408896 0.941518 Vib (V=0) 8 0.143594D+01 0.157135 0.361817 Vib (V=0) 9 0.123713D+01 0.092415 0.212794 Vib (V=0) 10 0.122424D+01 0.087867 0.202321 Vib (V=0) 11 0.115894D+01 0.064062 0.147509 Vib (V=0) 12 0.112545D+01 0.051325 0.118179 Vib (V=0) 13 0.112539D+01 0.051304 0.118132 Vib (V=0) 14 0.109076D+01 0.037729 0.086875 Vib (V=0) 15 0.108723D+01 0.036321 0.083631 Vib (V=0) 16 0.105786D+01 0.024427 0.056246 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.902680D+08 7.955534 18.318294 Rotational 0.161363D+07 6.207805 14.293999 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000173 -0.000011992 -0.000001046 2 1 -0.000000131 -0.000003229 0.000002188 3 6 -0.000000812 0.000012018 -0.000001729 4 1 -0.000000235 0.000003150 0.000002117 5 6 0.000000677 0.000000027 0.000000965 6 6 0.000000363 -0.000004642 -0.000000526 7 1 -0.000000277 0.000000495 0.000000166 8 6 0.000000781 0.000004736 -0.000000145 9 1 -0.000000186 -0.000000472 0.000000321 10 6 -0.000000654 0.000000317 -0.000000579 11 8 -0.000000590 0.000000570 -0.000000229 12 8 -0.000000147 -0.000000952 0.000000169 13 6 0.000001035 0.000000736 -0.000001979 14 6 0.000000150 0.000000718 0.000002671 15 6 -0.000003161 -0.000000747 0.000000306 16 6 0.000002858 -0.000000693 -0.000000635 17 1 -0.000000512 -0.000000737 0.000000138 18 1 0.000000637 -0.000000605 -0.000001159 19 1 0.000000503 0.000000578 -0.000001233 20 1 -0.000000196 0.000000707 0.000000365 21 6 -0.000000346 0.000000039 -0.000002037 22 1 0.000000459 -0.000000272 0.000002099 23 1 -0.000000044 0.000000249 -0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012018 RMS 0.000002467 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012237 RMS 0.000001258 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 --- 0.00004 0.00009 0.00048 0.00066 0.00357 Eigenvalues --- 0.00391 0.00550 0.00710 0.00903 0.01102 Eigenvalues --- 0.01282 0.01416 0.01475 0.01621 0.01700 Eigenvalues --- 0.01710 0.01849 0.02332 0.02981 0.03569 Eigenvalues --- 0.03681 0.04067 0.04244 0.04317 0.04321 Eigenvalues --- 0.05517 0.06736 0.08319 0.08641 0.09754 Eigenvalues --- 0.10001 0.10623 0.11084 0.11267 0.11674 Eigenvalues --- 0.14181 0.14883 0.16517 0.19307 0.19749 Eigenvalues --- 0.22641 0.23564 0.24038 0.25937 0.28644 Eigenvalues --- 0.28909 0.32212 0.32819 0.33524 0.36269 Eigenvalues --- 0.36331 0.36577 0.36625 0.36648 0.36729 Eigenvalues --- 0.37017 0.37044 0.45292 0.50293 0.53862 Eigenvalues --- 0.56405 0.82059 0.82062 Angle between quadratic step and forces= 87.34 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00035802 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05340 0.00000 0.00000 0.00000 0.00000 2.05340 R2 2.53850 -0.00001 0.00000 -0.00003 -0.00003 2.53847 R3 2.81155 0.00000 0.00000 0.00000 0.00000 2.81155 R4 6.39982 0.00000 0.00000 0.00219 0.00219 6.40201 R5 2.05340 0.00000 0.00000 0.00000 0.00000 2.05340 R6 2.81155 0.00000 0.00000 0.00000 0.00000 2.81155 R7 6.39981 0.00000 0.00000 0.00220 0.00220 6.40201 R8 2.80581 0.00000 0.00000 0.00000 0.00000 2.80582 R9 2.31569 0.00000 0.00000 0.00000 0.00000 2.31569 R10 6.39005 0.00000 0.00000 0.00122 0.00122 6.39127 R11 2.05128 0.00000 0.00000 0.00000 0.00000 2.05127 R12 2.54007 0.00000 0.00000 0.00001 0.00001 2.54007 R13 2.05128 0.00000 0.00000 0.00000 0.00000 2.05127 R14 2.80582 0.00000 0.00000 0.00000 0.00000 2.80582 R15 2.31569 0.00000 0.00000 0.00000 0.00000 2.31569 R16 6.39005 0.00000 0.00000 0.00122 0.00122 6.39126 R17 2.55196 0.00000 0.00000 0.00000 0.00000 2.55196 R18 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R19 2.84677 0.00000 0.00000 0.00000 0.00000 2.84677 R20 2.77492 0.00000 0.00000 0.00000 0.00000 2.77492 R21 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R22 2.55196 0.00000 0.00000 0.00000 0.00000 2.55196 R23 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R24 2.04828 0.00000 0.00000 0.00000 0.00000 2.04828 R25 2.84677 0.00000 0.00000 0.00000 0.00000 2.84677 R26 2.07955 0.00000 0.00000 0.00000 0.00000 2.07955 R27 2.08097 0.00000 0.00000 0.00000 0.00000 2.08098 A1 2.14309 0.00000 0.00000 -0.00003 -0.00003 2.14306 A2 2.02213 0.00000 0.00000 0.00003 0.00003 2.02216 A3 2.01843 0.00000 0.00000 0.00019 0.00019 2.01862 A4 2.11794 0.00000 0.00000 0.00001 0.00001 2.11795 A5 2.14309 0.00000 0.00000 -0.00003 -0.00003 2.14306 A6 2.11794 0.00000 0.00000 0.00001 0.00001 2.11795 A7 2.02213 0.00000 0.00000 0.00003 0.00003 2.02216 A8 2.01843 0.00000 0.00000 0.00019 0.00019 2.01862 A9 2.04635 0.00000 0.00000 0.00000 0.00000 2.04635 A10 2.11402 0.00000 0.00000 0.00001 0.00001 2.11402 A11 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A12 1.33368 0.00000 0.00000 -0.00034 -0.00034 1.33334 A13 2.02088 0.00000 0.00000 -0.00007 -0.00007 2.02081 A14 2.02299 0.00000 0.00000 0.00001 0.00001 2.02300 A15 2.11886 0.00000 0.00000 0.00000 0.00000 2.11886 A16 2.14131 0.00000 0.00000 0.00000 0.00000 2.14131 A17 2.14131 0.00000 0.00000 0.00000 0.00000 2.14131 A18 2.11886 0.00000 0.00000 0.00000 0.00000 2.11886 A19 2.02299 0.00000 0.00000 0.00001 0.00001 2.02300 A20 2.04635 0.00000 0.00000 0.00000 0.00000 2.04635 A21 2.11402 0.00000 0.00000 0.00001 0.00001 2.11402 A22 2.12281 0.00000 0.00000 0.00000 0.00000 2.12281 A23 1.33368 0.00000 0.00000 -0.00034 -0.00034 1.33335 A24 2.02089 0.00000 0.00000 -0.00008 -0.00008 2.02081 A25 2.21599 0.00000 0.00000 0.00000 0.00000 2.21599 A26 1.90290 0.00000 0.00000 0.00000 0.00000 1.90290 A27 2.16423 0.00000 0.00000 0.00000 0.00000 2.16422 A28 1.90817 0.00000 0.00000 0.00000 0.00000 1.90817 A29 2.20365 0.00000 0.00000 0.00000 0.00000 2.20365 A30 2.17136 0.00000 0.00000 0.00000 0.00000 2.17136 A31 1.90817 0.00000 0.00000 0.00000 0.00000 1.90817 A32 2.17136 0.00000 0.00000 0.00000 0.00000 2.17136 A33 2.20365 0.00000 0.00000 0.00000 0.00000 2.20365 A34 2.21599 0.00000 0.00000 0.00000 0.00000 2.21599 A35 1.90290 0.00000 0.00000 0.00000 0.00000 1.90290 A36 2.16423 0.00000 0.00000 0.00000 0.00000 2.16422 A37 1.80252 0.00000 0.00000 0.00000 0.00000 1.80252 A38 1.96039 0.00000 0.00000 0.00001 0.00001 1.96040 A39 1.94964 0.00000 0.00000 -0.00001 -0.00001 1.94963 A40 1.96039 0.00000 0.00000 0.00002 0.00002 1.96040 A41 1.94964 0.00000 0.00000 -0.00001 -0.00001 1.94963 A42 1.84460 0.00000 0.00000 -0.00001 -0.00001 1.84459 A43 0.74694 0.00000 0.00000 -0.00021 -0.00021 0.74673 A44 2.64196 0.00000 0.00000 -0.00014 -0.00014 2.64182 A45 0.74694 0.00000 0.00000 -0.00021 -0.00021 0.74673 A46 2.64194 0.00000 0.00000 -0.00012 -0.00012 2.64182 A47 0.88353 0.00000 0.00000 -0.00018 -0.00018 0.88335 A48 2.20673 0.00000 0.00000 0.00003 0.00003 2.20676 A49 2.20676 0.00000 0.00000 0.00000 0.00000 2.20676 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13602 0.00000 0.00000 0.00004 0.00004 3.13606 D3 -3.13603 0.00000 0.00000 -0.00003 -0.00003 -3.13606 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 3.13905 0.00000 0.00000 -0.00006 -0.00006 3.13898 D6 -0.00449 0.00000 0.00000 -0.00004 -0.00004 -0.00454 D7 -0.00775 0.00000 0.00000 -0.00003 -0.00003 -0.00778 D8 3.13190 0.00000 0.00000 -0.00002 -0.00002 3.13188 D9 2.64710 0.00000 0.00000 -0.00005 -0.00005 2.64705 D10 -2.21995 0.00000 0.00000 -0.00021 -0.00021 -2.22017 D11 0.00776 0.00000 0.00000 0.00002 0.00002 0.00778 D12 -3.13190 0.00000 0.00000 0.00002 0.00002 -3.13188 D13 -3.13904 0.00000 0.00000 0.00006 0.00006 -3.13898 D14 0.00449 0.00000 0.00000 0.00005 0.00005 0.00454 D15 -2.64710 0.00000 0.00000 0.00005 0.00005 -2.64705 D16 2.21987 0.00000 0.00000 0.00031 0.00031 2.22018 D17 3.12774 0.00000 0.00000 -0.00003 -0.00003 3.12770 D18 -0.00776 0.00000 0.00000 -0.00003 -0.00003 -0.00779 D19 -0.01580 0.00000 0.00000 -0.00003 -0.00003 -0.01583 D20 3.13189 0.00000 0.00000 -0.00002 -0.00002 3.13187 D21 1.94134 0.00000 0.00000 -0.00030 -0.00030 1.94104 D22 -1.19416 0.00000 0.00000 -0.00029 -0.00029 -1.19445 D23 1.65667 0.00000 0.00000 0.00006 0.00006 1.65673 D24 1.07166 0.00000 0.00000 0.00014 0.00014 1.07179 D25 -0.85583 0.00000 0.00000 0.00024 0.00024 -0.85559 D26 -2.55231 0.00000 0.00000 -0.00008 -0.00008 -2.55239 D27 -3.13733 0.00000 0.00000 0.00000 0.00000 -3.13733 D28 1.21837 0.00000 0.00000 0.00010 0.00010 1.21847 D29 3.13508 0.00000 0.00000 -0.00001 -0.00001 3.13507 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 -3.13508 0.00000 0.00000 0.00001 0.00001 -3.13507 D33 0.00775 0.00000 0.00000 0.00003 0.00003 0.00778 D34 -3.13188 0.00000 0.00000 0.00001 0.00001 -3.13187 D35 1.19415 0.00000 0.00000 0.00030 0.00030 1.19445 D36 -3.12774 0.00000 0.00000 0.00004 0.00004 -3.12770 D37 0.01581 0.00000 0.00000 0.00002 0.00002 0.01583 D38 -1.94134 0.00000 0.00000 0.00030 0.00030 -1.94104 D39 -1.65667 0.00000 0.00000 -0.00006 -0.00006 -1.65673 D40 -1.07166 0.00000 0.00000 -0.00014 -0.00014 -1.07179 D41 0.85578 0.00000 0.00000 -0.00019 -0.00019 0.85560 D42 2.55231 0.00000 0.00000 0.00009 0.00009 2.55239 D43 3.13732 0.00000 0.00000 0.00000 0.00000 3.13733 D44 -1.21842 0.00000 0.00000 -0.00004 -0.00004 -1.21846 D45 -3.13819 0.00000 0.00000 -0.00001 -0.00001 -3.13820 D46 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D47 -0.00906 0.00000 0.00000 -0.00002 -0.00002 -0.00907 D48 3.12880 0.00000 0.00000 -0.00001 -0.00001 3.12879 D49 0.01379 0.00000 0.00000 0.00001 0.00001 0.01380 D50 2.12996 0.00000 0.00000 0.00003 0.00003 2.12999 D51 -2.08400 0.00000 0.00000 0.00002 0.00002 -2.08398 D52 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D53 -1.02365 0.00000 0.00000 0.00003 0.00003 -1.02362 D54 1.04558 0.00000 0.00000 0.00001 0.00001 1.04560 D55 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D56 3.13795 0.00000 0.00000 0.00000 0.00000 3.13795 D57 -3.13797 0.00000 0.00000 0.00002 0.00002 -3.13795 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 3.13821 0.00000 0.00000 -0.00001 -0.00001 3.13820 D60 0.00909 0.00000 0.00000 -0.00002 -0.00002 0.00907 D61 0.00032 0.00000 0.00000 0.00001 0.00001 0.00033 D62 -3.12880 0.00000 0.00000 0.00000 0.00000 -3.12879 D63 -0.01380 0.00000 0.00000 0.00001 0.00001 -0.01380 D64 -2.12997 0.00000 0.00000 -0.00002 -0.00002 -2.12999 D65 2.08398 0.00000 0.00000 -0.00001 -0.00001 2.08397 D66 3.13981 0.00000 0.00000 0.00000 0.00000 3.13981 D67 1.02364 0.00000 0.00000 -0.00002 -0.00002 1.02362 D68 -1.04558 0.00000 0.00000 -0.00001 -0.00001 -1.04560 D69 -1.43824 0.00000 0.00000 0.00021 0.00021 -1.43803 D70 -0.58467 0.00000 0.00000 -0.00032 -0.00032 -0.58500 D71 -0.45120 0.00000 0.00000 -0.00014 -0.00014 -0.45134 D72 -1.57176 0.00000 0.00000 0.00008 0.00008 -1.57168 D73 0.58476 0.00000 0.00000 0.00023 0.00023 0.58499 D74 1.43832 0.00000 0.00000 -0.00030 -0.00030 1.43802 D75 1.57180 0.00000 0.00000 -0.00012 -0.00012 1.57167 D76 0.45124 0.00000 0.00000 0.00010 0.00010 0.45134 D77 2.71485 0.00000 0.00000 0.00022 0.00022 2.71507 D78 -2.71477 0.00000 0.00000 -0.00031 -0.00031 -2.71508 D79 -2.58129 0.00000 0.00000 -0.00013 -0.00013 -2.58143 D80 2.58133 0.00000 0.00000 0.00009 0.00009 2.58142 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001520 0.001800 YES RMS Displacement 0.000358 0.001200 YES Predicted change in Energy=-1.380511D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0866 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4878 -DE/DX = 0.0 ! ! R4 R(1,22) 3.3866 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0866 -DE/DX = 0.0 ! ! R6 R(3,5) 1.4878 -DE/DX = 0.0 ! ! R7 R(3,22) 3.3866 -DE/DX = 0.0 ! ! R8 R(5,6) 1.4848 -DE/DX = 0.0 ! ! R9 R(5,11) 1.2254 -DE/DX = 0.0 ! ! R10 R(5,22) 3.3815 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0855 -DE/DX = 0.0 ! ! R12 R(6,8) 1.3441 -DE/DX = 0.0 ! ! R13 R(8,9) 1.0855 -DE/DX = 0.0 ! ! R14 R(8,10) 1.4848 -DE/DX = 0.0 ! ! R15 R(10,12) 1.2254 -DE/DX = 0.0 ! ! R16 R(10,22) 3.3815 -DE/DX = 0.0 ! ! R17 R(13,14) 1.3504 -DE/DX = 0.0 ! ! R18 R(13,17) 1.0839 -DE/DX = 0.0 ! ! R19 R(13,21) 1.5064 -DE/DX = 0.0 ! ! R20 R(14,15) 1.4684 -DE/DX = 0.0 ! ! R21 R(14,18) 1.0854 -DE/DX = 0.0 ! ! R22 R(15,16) 1.3504 -DE/DX = 0.0 ! ! R23 R(15,19) 1.0854 -DE/DX = 0.0 ! ! R24 R(16,20) 1.0839 -DE/DX = 0.0 ! ! R25 R(16,21) 1.5064 -DE/DX = 0.0 ! ! R26 R(21,22) 1.1005 -DE/DX = 0.0 ! ! R27 R(21,23) 1.1012 -DE/DX = 0.0 ! ! A1 A(2,1,3) 122.7903 -DE/DX = 0.0 ! ! A2 A(2,1,10) 115.8597 -DE/DX = 0.0 ! ! A3 A(2,1,22) 115.6476 -DE/DX = 0.0 ! ! A4 A(3,1,10) 121.3493 -DE/DX = 0.0 ! ! A5 A(1,3,4) 122.7903 -DE/DX = 0.0 ! ! A6 A(1,3,5) 121.3493 -DE/DX = 0.0 ! ! A7 A(4,3,5) 115.8597 -DE/DX = 0.0 ! ! A8 A(4,3,22) 115.6475 -DE/DX = 0.0 ! ! A9 A(3,5,6) 117.2473 -DE/DX = 0.0 ! ! A10 A(3,5,11) 121.1243 -DE/DX = 0.0 ! ! A11 A(6,5,11) 121.6283 -DE/DX = 0.0 ! ! A12 A(6,5,22) 76.4144 -DE/DX = 0.0 ! ! A13 A(11,5,22) 115.7879 -DE/DX = 0.0 ! ! A14 A(5,6,7) 115.909 -DE/DX = 0.0 ! ! A15 A(5,6,8) 121.4019 -DE/DX = 0.0 ! ! A16 A(7,6,8) 122.6881 -DE/DX = 0.0 ! ! A17 A(6,8,9) 122.6881 -DE/DX = 0.0 ! ! A18 A(6,8,10) 121.4019 -DE/DX = 0.0 ! ! A19 A(9,8,10) 115.9091 -DE/DX = 0.0 ! ! A20 A(1,10,8) 117.2473 -DE/DX = 0.0 ! ! A21 A(1,10,12) 121.1243 -DE/DX = 0.0 ! ! A22 A(8,10,12) 121.6283 -DE/DX = 0.0 ! ! A23 A(8,10,22) 76.4145 -DE/DX = 0.0 ! ! A24 A(12,10,22) 115.7883 -DE/DX = 0.0 ! ! A25 A(14,13,17) 126.9667 -DE/DX = 0.0 ! ! A26 A(14,13,21) 109.0283 -DE/DX = 0.0 ! ! A27 A(17,13,21) 124.001 -DE/DX = 0.0 ! ! A28 A(13,14,15) 109.33 -DE/DX = 0.0 ! ! A29 A(13,14,18) 126.2599 -DE/DX = 0.0 ! ! A30 A(15,14,18) 124.4098 -DE/DX = 0.0 ! ! A31 A(14,15,16) 109.3299 -DE/DX = 0.0 ! ! A32 A(14,15,19) 124.4098 -DE/DX = 0.0 ! ! A33 A(16,15,19) 126.2599 -DE/DX = 0.0 ! ! A34 A(15,16,20) 126.9667 -DE/DX = 0.0 ! ! A35 A(15,16,21) 109.0283 -DE/DX = 0.0 ! ! A36 A(20,16,21) 124.001 -DE/DX = 0.0 ! ! A37 A(13,21,16) 103.2768 -DE/DX = 0.0 ! ! A38 A(13,21,22) 112.3221 -DE/DX = 0.0 ! ! A39 A(13,21,23) 111.7062 -DE/DX = 0.0 ! ! A40 A(16,21,22) 112.3219 -DE/DX = 0.0 ! ! A41 A(16,21,23) 111.7063 -DE/DX = 0.0 ! ! A42 A(22,21,23) 105.6879 -DE/DX = 0.0 ! ! A43 A(1,22,5) 42.7965 -DE/DX = 0.0 ! ! A44 A(1,22,21) 151.3731 -DE/DX = 0.0 ! ! A45 A(3,22,10) 42.7965 -DE/DX = 0.0 ! ! A46 A(3,22,21) 151.372 -DE/DX = 0.0 ! ! A47 A(5,22,10) 50.6224 -DE/DX = 0.0 ! ! A48 A(5,22,21) 126.4364 -DE/DX = 0.0 ! ! A49 A(10,22,21) 126.4378 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.6808 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) -179.6811 -DE/DX = 0.0 ! ! D4 D(10,1,3,5) -0.0004 -DE/DX = 0.0 ! ! D5 D(2,1,10,8) 179.8541 -DE/DX = 0.0 ! ! D6 D(2,1,10,12) -0.2575 -DE/DX = 0.0 ! ! D7 D(3,1,10,8) -0.4438 -DE/DX = 0.0 ! ! D8 D(3,1,10,12) 179.4446 -DE/DX = 0.0 ! ! D9 D(2,1,22,5) 151.6677 -DE/DX = 0.0 ! ! D10 D(2,1,22,21) -127.1939 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) 0.4445 -DE/DX = 0.0 ! ! D12 D(1,3,5,11) -179.4447 -DE/DX = 0.0 ! ! D13 D(4,3,5,6) -179.8538 -DE/DX = 0.0 ! ! D14 D(4,3,5,11) 0.2571 -DE/DX = 0.0 ! ! D15 D(4,3,22,10) -151.6677 -DE/DX = 0.0 ! ! D16 D(4,3,22,21) 127.189 -DE/DX = 0.0 ! ! D17 D(3,5,6,7) 179.2062 -DE/DX = 0.0 ! ! D18 D(3,5,6,8) -0.4446 -DE/DX = 0.0 ! ! D19 D(11,5,6,7) -0.9053 -DE/DX = 0.0 ! ! D20 D(11,5,6,8) 179.444 -DE/DX = 0.0 ! ! D21 D(22,5,6,7) 111.2306 -DE/DX = 0.0 ! ! D22 D(22,5,6,8) -68.4202 -DE/DX = 0.0 ! ! D23 D(6,5,22,1) 94.9203 -DE/DX = 0.0 ! ! D24 D(6,5,22,10) 61.4014 -DE/DX = 0.0 ! ! D25 D(6,5,22,21) -49.0355 -DE/DX = 0.0 ! ! D26 D(11,5,22,1) -146.2366 -DE/DX = 0.0 ! ! D27 D(11,5,22,10) -179.7555 -DE/DX = 0.0 ! ! D28 D(11,5,22,21) 69.8076 -DE/DX = 0.0 ! ! D29 D(5,6,8,9) 179.6269 -DE/DX = 0.0 ! ! D30 D(5,6,8,10) 0.0002 -DE/DX = 0.0 ! ! D31 D(7,6,8,9) 0.0001 -DE/DX = 0.0 ! ! D32 D(7,6,8,10) -179.6266 -DE/DX = 0.0 ! ! D33 D(6,8,10,1) 0.4442 -DE/DX = 0.0 ! ! D34 D(6,8,10,12) -179.4437 -DE/DX = 0.0 ! ! D35 D(6,8,10,22) 68.42 -DE/DX = 0.0 ! ! D36 D(9,8,10,1) -179.2065 -DE/DX = 0.0 ! ! D37 D(9,8,10,12) 0.9056 -DE/DX = 0.0 ! ! D38 D(9,8,10,22) -111.2307 -DE/DX = 0.0 ! ! D39 D(8,10,22,3) -94.9203 -DE/DX = 0.0 ! ! D40 D(8,10,22,5) -61.4013 -DE/DX = 0.0 ! ! D41 D(8,10,22,21) 49.0328 -DE/DX = 0.0 ! ! D42 D(12,10,22,3) 146.2366 -DE/DX = 0.0 ! ! D43 D(12,10,22,5) 179.7555 -DE/DX = 0.0 ! ! D44 D(12,10,22,21) -69.8104 -DE/DX = 0.0 ! ! D45 D(17,13,14,15) -179.805 -DE/DX = 0.0 ! ! D46 D(17,13,14,18) -0.0189 -DE/DX = 0.0 ! ! D47 D(21,13,14,15) -0.519 -DE/DX = 0.0 ! ! D48 D(21,13,14,18) 179.2672 -DE/DX = 0.0 ! ! D49 D(14,13,21,16) 0.7901 -DE/DX = 0.0 ! ! D50 D(14,13,21,22) 122.0375 -DE/DX = 0.0 ! ! D51 D(14,13,21,23) -119.4044 -DE/DX = 0.0 ! ! D52 D(17,13,21,16) -179.8979 -DE/DX = 0.0 ! ! D53 D(17,13,21,22) -58.6506 -DE/DX = 0.0 ! ! D54 D(17,13,21,23) 59.9076 -DE/DX = 0.0 ! ! D55 D(13,14,15,16) -0.0012 -DE/DX = 0.0 ! ! D56 D(13,14,15,19) 179.7912 -DE/DX = 0.0 ! ! D57 D(18,14,15,16) -179.7922 -DE/DX = 0.0 ! ! D58 D(18,14,15,19) 0.0003 -DE/DX = 0.0 ! ! D59 D(14,15,16,20) 179.8061 -DE/DX = 0.0 ! ! D60 D(14,15,16,21) 0.5209 -DE/DX = 0.0 ! ! D61 D(19,15,16,20) 0.0184 -DE/DX = 0.0 ! ! D62 D(19,15,16,21) -179.2668 -DE/DX = 0.0 ! ! D63 D(15,16,21,13) -0.7909 -DE/DX = 0.0 ! ! D64 D(15,16,21,22) -122.0383 -DE/DX = 0.0 ! ! D65 D(15,16,21,23) 119.4035 -DE/DX = 0.0 ! ! D66 D(20,16,21,13) 179.898 -DE/DX = 0.0 ! ! D67 D(20,16,21,22) 58.6505 -DE/DX = 0.0 ! ! D68 D(20,16,21,23) -59.9076 -DE/DX = 0.0 ! ! D69 D(13,21,22,1) -82.405 -DE/DX = 0.0 ! ! D70 D(13,21,22,3) -33.4992 -DE/DX = 0.0 ! ! D71 D(13,21,22,5) -25.8518 -DE/DX = 0.0 ! ! D72 D(13,21,22,10) -90.0552 -DE/DX = 0.0 ! ! D73 D(16,21,22,1) 33.5041 -DE/DX = 0.0 ! ! D74 D(16,21,22,3) 82.4099 -DE/DX = 0.0 ! ! D75 D(16,21,22,5) 90.0573 -DE/DX = 0.0 ! ! D76 D(16,21,22,10) 25.8539 -DE/DX = 0.0 ! ! D77 D(23,21,22,1) 155.5496 -DE/DX = 0.0 ! ! D78 D(23,21,22,3) -155.5447 -DE/DX = 0.0 ! ! D79 D(23,21,22,5) -147.8972 -DE/DX = 0.0 ! ! D80 D(23,21,22,10) 147.8994 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RB3LYP|6-31G(d)|C11H10O2|MDF14|14- Nov-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,-2.4922656051,0.6708154777,0.40 74119713|H,-3.1595741956,1.2590533679,1.0314305765|C,-2.4918041135,-0. 6724999095,0.4074025335|H,-3.1587086577,-1.2612046228,1.0314128154|C,- 1.5684656762,-1.4462138702,-0.4657429947|C,-0.6410503078,-0.6722668026 ,-1.3291423937|H,0.0319345119,-1.2582666223,-1.947187936|C,-0.64151046 69,0.6718781872,-1.3291311099|H,0.0310723939,1.2583484248,-1.947168085 4|C,-1.5694530466,1.4451759155,-0.4657162424|O,-1.5785087003,-2.671575 773,-0.4698484673|O,-1.5803388016,2.6705307049,-0.4698050329|C,2.18384 15196,-1.1805017364,0.9193854033|C,2.9282385535,-0.7332445463,-0.11479 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000025,0.00000021|||@ THERE IS NO SCIENCE WITHOUT FANCY, NOR ART WITHOUT FACTS. -- VLADIMIR NABAKOV Job cpu time: 0 days 0 hours 13 minutes 24.0 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 14 16:16:51 2016.