Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2164. 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\reactants_B3LYP_fromIRC_E_MOs.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 -1.96698 0.66813 0.61521 H -2.50282 1.26836 1.35501 C -1.96784 -0.66561 0.61524 H -2.50444 -1.26512 1.35507 C -1.20989 -1.45497 -0.40942 C -0.57806 -0.66665 -1.51651 H -0.11581 -1.26729 -2.30353 C -0.5772 0.66728 -1.51654 H -0.11419 1.2673 -2.30359 C -1.20802 1.45647 -0.40949 O -1.11862 -2.65953 -0.34852 O -1.11521 2.66092 -0.34864 C 2.16214 1.1807 0.43275 C 1.39883 0.73669 1.45809 C 1.39786 -0.73834 1.45813 C 2.16058 -1.1834 0.43281 H 2.37654 2.19184 0.1435 H 0.86564 1.31912 2.18741 H 0.8639 -1.32002 2.18748 H 2.37365 -2.19484 0.14362 C 2.73437 -0.00175 -0.32197 H 2.43844 -0.00158 -1.38552 H 3.84058 -0.00248 -0.29655 Add virtual bond connecting atoms H22 and C6 Dist= 5.84D+00. Add virtual bond connecting atoms H22 and H7 Dist= 5.66D+00. Add virtual bond connecting atoms H22 and C8 Dist= 5.84D+00. Add virtual bond connecting atoms H22 and H9 Dist= 5.66D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.093 estimate D2E/DX2 ! ! R2 R(1,3) 1.3337 estimate D2E/DX2 ! ! R3 R(1,10) 1.4992 estimate D2E/DX2 ! ! R4 R(3,4) 1.093 estimate D2E/DX2 ! ! R5 R(3,5) 1.4992 estimate D2E/DX2 ! ! R6 R(5,6) 1.4988 estimate D2E/DX2 ! ! R7 R(5,11) 1.2096 estimate D2E/DX2 ! ! R8 R(6,7) 1.0926 estimate D2E/DX2 ! ! R9 R(6,8) 1.3339 estimate D2E/DX2 ! ! R10 R(6,22) 3.0917 estimate D2E/DX2 ! ! R11 R(7,22) 2.9948 estimate D2E/DX2 ! ! R12 R(8,9) 1.0926 estimate D2E/DX2 ! ! R13 R(8,10) 1.4988 estimate D2E/DX2 ! ! R14 R(8,22) 3.0917 estimate D2E/DX2 ! ! R15 R(9,22) 2.9948 estimate D2E/DX2 ! ! R16 R(10,12) 1.2095 estimate D2E/DX2 ! ! R17 R(13,14) 1.3532 estimate D2E/DX2 ! ! R18 R(13,17) 1.0733 estimate D2E/DX2 ! ! R19 R(13,21) 1.515 estimate D2E/DX2 ! ! R20 R(14,15) 1.475 estimate D2E/DX2 ! ! R21 R(14,18) 1.0749 estimate D2E/DX2 ! ! R22 R(15,16) 1.3532 estimate D2E/DX2 ! ! R23 R(15,19) 1.0749 estimate D2E/DX2 ! ! R24 R(16,20) 1.0733 estimate D2E/DX2 ! ! R25 R(16,21) 1.515 estimate D2E/DX2 ! ! R26 R(21,22) 1.104 estimate D2E/DX2 ! ! R27 R(21,23) 1.1065 estimate D2E/DX2 ! ! A1 A(2,1,3) 123.2859 estimate D2E/DX2 ! ! A2 A(2,1,10) 114.9632 estimate D2E/DX2 ! ! A3 A(3,1,10) 121.7486 estimate D2E/DX2 ! ! A4 A(1,3,4) 123.2859 estimate D2E/DX2 ! ! A5 A(1,3,5) 121.7486 estimate D2E/DX2 ! ! A6 A(4,3,5) 114.9632 estimate D2E/DX2 ! ! A7 A(3,5,6) 116.1712 estimate D2E/DX2 ! ! A8 A(3,5,11) 121.8772 estimate D2E/DX2 ! ! A9 A(6,5,11) 121.9509 estimate D2E/DX2 ! ! A10 A(5,6,7) 114.9142 estimate D2E/DX2 ! ! A11 A(5,6,8) 121.7537 estimate D2E/DX2 ! ! A12 A(5,6,22) 119.5486 estimate D2E/DX2 ! ! A13 A(7,6,8) 123.3283 estimate D2E/DX2 ! ! A14 A(6,8,9) 123.3283 estimate D2E/DX2 ! ! A15 A(6,8,10) 121.7537 estimate D2E/DX2 ! ! A16 A(9,8,10) 114.9141 estimate D2E/DX2 ! ! A17 A(10,8,22) 119.5481 estimate D2E/DX2 ! ! A18 A(1,10,8) 116.1712 estimate D2E/DX2 ! ! A19 A(1,10,12) 121.8772 estimate D2E/DX2 ! ! A20 A(8,10,12) 121.9509 estimate D2E/DX2 ! ! A21 A(14,13,17) 128.7541 estimate D2E/DX2 ! ! A22 A(14,13,21) 109.5382 estimate D2E/DX2 ! ! A23 A(17,13,21) 121.7071 estimate D2E/DX2 ! ! A24 A(13,14,15) 109.1784 estimate D2E/DX2 ! ! A25 A(13,14,18) 128.0345 estimate D2E/DX2 ! ! A26 A(15,14,18) 122.7852 estimate D2E/DX2 ! ! A27 A(14,15,16) 109.1783 estimate D2E/DX2 ! ! A28 A(14,15,19) 122.7852 estimate D2E/DX2 ! ! A29 A(16,15,19) 128.0346 estimate D2E/DX2 ! ! A30 A(15,16,20) 128.7541 estimate D2E/DX2 ! ! A31 A(15,16,21) 109.5382 estimate D2E/DX2 ! ! A32 A(20,16,21) 121.7071 estimate D2E/DX2 ! ! A33 A(13,21,16) 102.5637 estimate D2E/DX2 ! ! A34 A(13,21,22) 112.2449 estimate D2E/DX2 ! ! A35 A(13,21,23) 111.5108 estimate D2E/DX2 ! ! A36 A(16,21,22) 112.245 estimate D2E/DX2 ! ! A37 A(16,21,23) 111.5108 estimate D2E/DX2 ! ! A38 A(22,21,23) 106.865 estimate D2E/DX2 ! ! A39 A(6,22,9) 41.1088 estimate D2E/DX2 ! ! A40 A(6,22,21) 107.597 estimate D2E/DX2 ! ! A41 A(7,22,8) 41.1088 estimate D2E/DX2 ! ! A42 A(7,22,9) 50.069 estimate D2E/DX2 ! ! A43 A(7,22,21) 121.5925 estimate D2E/DX2 ! ! A44 A(8,22,21) 107.5971 estimate D2E/DX2 ! ! A45 A(9,22,21) 121.5929 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -179.4265 estimate D2E/DX2 ! ! D3 D(10,1,3,4) 179.4265 estimate D2E/DX2 ! ! D4 D(10,1,3,5) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,10,8) -174.0751 estimate D2E/DX2 ! ! D6 D(2,1,10,12) 5.63 estimate D2E/DX2 ! ! D7 D(3,1,10,8) 6.4537 estimate D2E/DX2 ! ! D8 D(3,1,10,12) -173.8411 estimate D2E/DX2 ! ! D9 D(1,3,5,6) -6.4538 estimate D2E/DX2 ! ! D10 D(1,3,5,11) 173.8409 estimate D2E/DX2 ! ! D11 D(4,3,5,6) 174.0751 estimate D2E/DX2 ! ! D12 D(4,3,5,11) -5.6302 estimate D2E/DX2 ! ! D13 D(3,5,6,7) -174.2393 estimate D2E/DX2 ! ! D14 D(3,5,6,8) 6.4541 estimate D2E/DX2 ! ! D15 D(3,5,6,22) 99.8486 estimate D2E/DX2 ! ! D16 D(11,5,6,7) 5.4658 estimate D2E/DX2 ! ! D17 D(11,5,6,8) -173.8408 estimate D2E/DX2 ! ! D18 D(11,5,6,22) -80.4463 estimate D2E/DX2 ! ! D19 D(5,6,8,9) 179.2474 estimate D2E/DX2 ! ! D20 D(5,6,8,10) 0.0 estimate D2E/DX2 ! ! D21 D(7,6,8,9) 0.0 estimate D2E/DX2 ! ! D22 D(7,6,8,10) -179.2474 estimate D2E/DX2 ! ! D23 D(5,6,22,9) -143.7978 estimate D2E/DX2 ! ! D24 D(5,6,22,21) -25.6047 estimate D2E/DX2 ! ! D25 D(6,8,10,1) -6.4541 estimate D2E/DX2 ! ! D26 D(6,8,10,12) 173.841 estimate D2E/DX2 ! ! D27 D(9,8,10,1) 174.2393 estimate D2E/DX2 ! ! D28 D(9,8,10,12) -5.4656 estimate D2E/DX2 ! ! D29 D(22,8,10,1) -99.8497 estimate D2E/DX2 ! ! D30 D(22,8,10,12) 80.4454 estimate D2E/DX2 ! ! D31 D(10,8,22,7) 143.7982 estimate D2E/DX2 ! ! D32 D(10,8,22,21) 25.6058 estimate D2E/DX2 ! ! D33 D(17,13,14,15) 179.9177 estimate D2E/DX2 ! ! D34 D(17,13,14,18) -0.5804 estimate D2E/DX2 ! ! D35 D(21,13,14,15) -0.3651 estimate D2E/DX2 ! ! D36 D(21,13,14,18) 179.1367 estimate D2E/DX2 ! ! D37 D(14,13,21,16) 0.5514 estimate D2E/DX2 ! ! D38 D(14,13,21,22) 121.2281 estimate D2E/DX2 ! ! D39 D(14,13,21,23) -118.8966 estimate D2E/DX2 ! ! D40 D(17,13,21,16) -179.7079 estimate D2E/DX2 ! ! D41 D(17,13,21,22) -59.0312 estimate D2E/DX2 ! ! D42 D(17,13,21,23) 60.8441 estimate D2E/DX2 ! ! D43 D(13,14,15,16) 0.0 estimate D2E/DX2 ! ! D44 D(13,14,15,19) 179.5333 estimate D2E/DX2 ! ! D45 D(18,14,15,16) -179.5333 estimate D2E/DX2 ! ! D46 D(18,14,15,19) 0.0 estimate D2E/DX2 ! ! D47 D(14,15,16,20) -179.9177 estimate D2E/DX2 ! ! D48 D(14,15,16,21) 0.3651 estimate D2E/DX2 ! ! D49 D(19,15,16,20) 0.5805 estimate D2E/DX2 ! ! D50 D(19,15,16,21) -179.1367 estimate D2E/DX2 ! ! D51 D(15,16,21,13) -0.5514 estimate D2E/DX2 ! ! D52 D(15,16,21,22) -121.2281 estimate D2E/DX2 ! ! D53 D(15,16,21,23) 118.8966 estimate D2E/DX2 ! ! D54 D(20,16,21,13) 179.7079 estimate D2E/DX2 ! ! D55 D(20,16,21,22) 59.0312 estimate D2E/DX2 ! ! D56 D(20,16,21,23) -60.8442 estimate D2E/DX2 ! ! D57 D(13,21,22,6) -70.5372 estimate D2E/DX2 ! ! D58 D(13,21,22,7) -87.2449 estimate D2E/DX2 ! ! D59 D(13,21,22,8) -44.3766 estimate D2E/DX2 ! ! D60 D(13,21,22,9) -27.669 estimate D2E/DX2 ! ! D61 D(16,21,22,6) 44.3732 estimate D2E/DX2 ! ! D62 D(16,21,22,7) 27.6656 estimate D2E/DX2 ! ! D63 D(16,21,22,8) 70.5339 estimate D2E/DX2 ! ! D64 D(16,21,22,9) 87.2415 estimate D2E/DX2 ! ! D65 D(23,21,22,6) 166.918 estimate D2E/DX2 ! ! D66 D(23,21,22,7) 150.2104 estimate D2E/DX2 ! ! D67 D(23,21,22,8) -166.9213 estimate D2E/DX2 ! ! D68 D(23,21,22,9) -150.2137 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 -1.966981 0.668125 0.615212 2 1 0 -2.502815 1.268356 1.355012 3 6 0 -1.967837 -0.665607 0.615242 4 1 0 -2.504441 -1.265116 1.355069 5 6 0 -1.209891 -1.454970 -0.409421 6 6 0 -0.578056 -0.666645 -1.516506 7 1 0 -0.115811 -1.267292 -2.303530 8 6 0 -0.577200 0.667283 -1.516536 9 1 0 -0.114185 1.267301 -2.303587 10 6 0 -1.208023 1.456469 -0.409487 11 8 0 -1.118618 -2.659533 -0.348521 12 8 0 -1.115207 2.660916 -0.348643 13 6 0 2.162142 1.180697 0.432749 14 6 0 1.398832 0.736694 1.458087 15 6 0 1.397859 -0.738340 1.458126 16 6 0 2.160583 -1.183403 0.432811 17 1 0 2.376540 2.191835 0.143502 18 1 0 0.865637 1.319120 2.187413 19 1 0 0.863896 -1.320023 2.187483 20 1 0 2.373646 -2.194838 0.143617 21 6 0 2.734365 -0.001751 -0.321968 22 1 0 2.438442 -0.001583 -1.385518 23 1 0 3.840578 -0.002480 -0.296551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093023 0.000000 3 C 1.333732 2.138615 0.000000 4 H 2.138615 2.533473 1.093023 0.000000 5 C 2.476003 3.493047 1.499170 2.196663 0.000000 6 C 2.873142 3.961634 2.544768 3.509283 1.498769 7 H 3.961278 5.050963 3.508740 4.369314 2.195423 8 C 2.544767 3.509283 2.873142 3.961633 2.475875 9 H 3.508739 4.369314 3.961278 5.050963 3.492735 10 C 1.499170 2.196663 2.476004 3.493048 2.911440 11 O 3.566764 4.499593 2.371867 2.601369 1.209550 12 O 2.371867 2.601369 3.566764 4.499593 4.117424 13 C 4.164814 4.756057 4.527568 5.348801 4.361949 14 C 3.470423 3.939053 3.743167 4.387869 3.885410 15 C 3.743100 4.387792 3.470397 3.939043 3.286586 16 C 4.527495 5.348725 4.164762 4.756016 3.484709 17 H 4.627135 5.111622 5.221219 6.102654 5.144647 18 H 3.304442 3.470149 3.799926 4.327643 4.329774 19 H 3.799820 4.327523 3.304378 3.470104 3.326066 20 H 5.221111 6.102546 4.627035 5.111529 3.700675 21 C 4.840423 5.643889 4.840431 5.643902 4.204361 22 H 4.884586 5.791310 4.884594 5.791323 4.046657 23 H 5.916820 6.676924 5.916823 6.676928 5.256396 6 7 8 9 10 6 C 0.000000 7 H 1.092636 0.000000 8 C 1.333928 2.138883 0.000000 9 H 2.138883 2.534594 1.092636 0.000000 10 C 2.475876 3.492735 1.498769 2.195423 0.000000 11 O 2.372340 2.601157 3.567225 4.500133 4.117424 12 O 3.567225 4.500133 2.372340 2.601156 1.209549 13 C 3.836789 4.320757 3.401073 3.560435 3.484742 14 C 3.837401 4.523258 3.571821 4.089126 3.286579 15 C 3.571808 4.089137 3.837349 4.523202 3.885330 16 C 3.401032 3.560417 3.836724 4.320694 4.361868 17 H 4.433528 4.915825 3.715449 3.612024 3.700764 18 H 4.443707 5.274593 4.028140 4.596936 3.326082 19 H 4.028109 4.596934 4.443636 5.274523 4.329666 20 H 3.715364 3.611962 4.433434 4.915742 5.144543 21 C 3.583453 3.694819 3.583443 3.694800 4.204342 22 H 3.091719 2.994824 3.091706 2.994799 4.046636 23 H 4.631817 4.613104 4.631815 4.613100 5.256392 11 12 13 14 15 11 O 0.000000 12 O 5.320450 0.000000 13 C 5.110884 3.680032 0.000000 14 C 4.597363 3.645174 1.353181 0.000000 15 C 3.645218 4.597266 2.306129 1.475034 0.000000 16 C 3.680027 5.110798 2.364101 2.306128 1.353181 17 H 5.999499 3.557322 1.073327 2.191228 3.357377 18 H 5.118389 3.486508 2.186077 1.074911 2.246834 19 H 3.486541 5.118267 3.319358 2.246833 1.074911 20 H 3.557253 5.999397 3.394491 3.357376 2.191228 21 C 4.680811 4.680781 1.514998 2.344684 2.344685 22 H 4.559905 4.559872 2.186372 3.116397 3.116398 23 H 5.626389 5.626384 2.179205 3.096329 3.096330 16 17 18 19 20 16 C 0.000000 17 H 3.394491 0.000000 18 H 3.319358 2.687384 0.000000 19 H 2.186078 4.335793 2.639144 0.000000 20 H 1.073326 4.386674 4.335792 2.687384 0.000000 21 C 1.514998 2.270797 3.396150 3.396151 2.270797 22 H 2.186372 2.674475 4.121142 4.121142 2.674476 23 H 2.179204 2.674336 4.094750 4.094750 2.674336 21 22 23 21 C 0.000000 22 H 1.103952 0.000000 23 H 1.106505 1.775341 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 1.863078 0.666948 -0.965334 2 1 0 2.255369 1.266843 -1.790521 3 6 0 1.863145 -0.666785 -0.965341 4 1 0 2.255496 -1.266630 -1.790535 5 6 0 1.304303 -1.455673 0.180461 6 6 0 0.885398 -0.666946 1.384095 7 1 0 0.574074 -1.267299 2.242295 8 6 0 0.885331 0.666983 1.384103 9 1 0 0.573947 1.267295 2.242310 10 6 0 1.304158 1.455767 0.180478 11 8 0 1.202761 -2.660183 0.137386 12 8 0 1.202497 2.660267 0.137419 13 6 0 -2.163243 1.181966 -0.033039 14 6 0 -1.599962 0.737485 -1.180318 15 6 0 -1.599862 -0.737550 -1.180337 16 6 0 -2.163085 -1.182135 -0.033069 17 1 0 -2.320718 2.193238 0.290320 18 1 0 -1.208366 1.319576 -1.994723 19 1 0 -1.208189 -1.319567 -1.994757 20 1 0 -2.320423 -2.193436 0.290264 21 6 0 -2.588928 -0.000124 0.813528 22 1 0 -2.104025 -0.000104 1.805283 23 1 0 -3.681228 -0.000200 0.990259 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0011556 0.8071674 0.5938380 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.520707356082 1.260348380532 -1.824216034190 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 3.520707356082 1.260348380532 -1.824216034190 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 3.520707356082 1.260348380532 -1.824216034190 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.520707356082 1.260348380532 -1.824216034190 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 4.262029221308 2.393985407530 -3.383593446669 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 4.262029221308 2.393985407530 -3.383593446669 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 3.520834270308 -1.260040350630 -1.824230663652 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 3.520834270308 -1.260040350630 -1.824230663652 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 3.520834270308 -1.260040350630 -1.824230663652 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 3.520834270308 -1.260040350630 -1.824230663652 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 4.262270289364 -2.393583818904 -3.383621260738 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 4.262270289364 -2.393583818904 -3.383621260738 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 2.464776379883 -2.750822857629 0.341020931427 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 2.464776379883 -2.750822857629 0.341020931427 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 2.464776379883 -2.750822857629 0.341020931427 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 2.464776379883 -2.750822857629 0.341020931427 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 17 S 6 bf 50 - 50 1.673159384331 -1.260344500077 2.615560845282 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 1.673159384331 -1.260344500077 2.615560845282 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 1.673159384331 -1.260344500077 2.615560845282 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 20 D 1 bf 59 - 64 1.673159384331 -1.260344500077 2.615560845282 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 1.084841732363 -2.394847555038 4.237323882400 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 1.084841732363 -2.394847555038 4.237323882400 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 23 S 6 bf 67 - 67 1.673032683666 1.260414617342 2.615575425353 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 1.673032683666 1.260414617342 2.615575425353 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 1.673032683666 1.260414617342 2.615575425353 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 26 D 1 bf 76 - 81 1.673032683666 1.260414617342 2.615575425353 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 1.084601885746 2.394840054020 4.237351413988 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 1.084601885746 2.394840054020 4.237351413988 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 2.464500599150 2.751000631817 0.341053616527 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 2.464500599150 2.751000631817 0.341053616527 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 2.464500599150 2.751000631817 0.341053616527 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 2.464500599150 2.751000631817 0.341053616527 0.8000000000D+00 0.1000000000D+01 Atom O11 Shell 33 S 6 bf 99 - 99 2.272888907450 -5.027017649945 0.259622248425 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 2.272888907450 -5.027017649945 0.259622248425 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 2.272888907450 -5.027017649945 0.259622248425 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O11 Shell 36 D 1 bf 108 - 113 2.272888907450 -5.027017649945 0.259622248425 0.8000000000D+00 0.1000000000D+01 Atom O12 Shell 37 S 6 bf 114 - 114 2.272390317993 5.027175920389 0.259683651149 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 2.272390317993 5.027175920389 0.259683651149 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 2.272390317993 5.027175920389 0.259683651149 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O12 Shell 40 D 1 bf 123 - 128 2.272390317993 5.027175920389 0.259683651149 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 -4.087937048315 2.233591252464 -0.062434177862 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 -4.087937048315 2.233591252464 -0.062434177862 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 -4.087937048315 2.233591252464 -0.062434177862 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 -4.087937048315 2.233591252464 -0.062434177862 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 -3.023489102622 1.393644179793 -2.230477577714 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 -3.023489102622 1.393644179793 -2.230477577714 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 -3.023489102622 1.393644179793 -2.230477577714 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 -3.023489102622 1.393644179793 -2.230477577714 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 -3.023301861277 -1.393766717801 -2.230513640763 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 -3.023301861277 -1.393766717801 -2.230513640763 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 -3.023301861277 -1.393766717801 -2.230513640763 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 -3.023301861277 -1.393766717801 -2.230513640763 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 53 S 6 bf 174 - 174 -4.087637644709 -2.233911260828 -0.062490874187 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 -4.087637644709 -2.233911260828 -0.062490874187 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 -4.087637644709 -2.233911260828 -0.062490874187 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 56 D 1 bf 183 - 188 -4.087637644709 -2.233911260828 -0.062490874187 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 57 S 3 bf 189 - 189 -4.385521617539 4.144618557226 0.548624972388 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 -4.385521617539 4.144618557226 0.548624972388 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 59 S 3 bf 191 - 191 -2.283480687855 2.493638101383 -3.769479986150 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 -2.283480687855 2.493638101383 -3.769479986150 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 61 S 3 bf 193 - 193 -2.283145563712 -2.493620469395 -3.769544955444 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 -2.283145563712 -2.493620469395 -3.769544955444 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 63 S 3 bf 195 - 195 -4.384963783195 -4.144993834681 0.548519430535 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 -4.384963783195 -4.144993834681 0.548519430535 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 65 S 6 bf 197 - 197 -4.892365176149 -0.000234873065 1.537345922274 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 -4.892365176149 -0.000234873065 1.537345922274 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 -4.892365176149 -0.000234873065 1.537345922274 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 68 D 1 bf 206 - 211 -4.892365176149 -0.000234873065 1.537345922274 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 69 S 3 bf 212 - 212 -3.976030739076 -0.000195835725 3.411491131997 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 -3.976030739076 -0.000195835725 3.411491131997 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 71 S 3 bf 214 - 214 -6.956513583037 -0.000377781474 1.871318986137 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 -6.956513583037 -0.000377781474 1.871318986137 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 742.5433579595 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 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) = -575.550798470 A.U. after 14 cycles NFock= 14 Conv=0.90D-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 -- -19.15302 -19.15302 -10.28947 -10.28946 -10.22149 Alpha occ. eigenvalues -- -10.22062 -10.21926 -10.21839 -10.19747 -10.18955 Alpha occ. eigenvalues -- -10.18946 -10.18877 -10.18856 -1.05714 -1.05547 Alpha occ. eigenvalues -- -0.85543 -0.84792 -0.78347 -0.70632 -0.70599 Alpha occ. eigenvalues -- -0.69343 -0.62903 -0.59535 -0.55611 -0.53617 Alpha occ. eigenvalues -- -0.51619 -0.50420 -0.49783 -0.47711 -0.45494 Alpha occ. eigenvalues -- -0.44502 -0.42980 -0.42857 -0.41350 -0.40668 Alpha occ. eigenvalues -- -0.40111 -0.39223 -0.37908 -0.36106 -0.35714 Alpha occ. eigenvalues -- -0.30680 -0.29406 -0.29309 -0.26968 -0.25796 Alpha occ. eigenvalues -- -0.22151 Alpha virt. eigenvalues -- -0.11302 -0.02121 -0.01480 0.02249 0.07936 Alpha virt. eigenvalues -- 0.08683 0.11096 0.11787 0.14025 0.14397 Alpha virt. eigenvalues -- 0.14411 0.16481 0.16932 0.17053 0.17356 Alpha virt. eigenvalues -- 0.18492 0.18606 0.19272 0.23050 0.25303 Alpha virt. eigenvalues -- 0.27409 0.28513 0.33123 0.33866 0.35533 Alpha virt. eigenvalues -- 0.35983 0.40665 0.43590 0.44404 0.46539 Alpha virt. eigenvalues -- 0.49089 0.49678 0.51778 0.52250 0.52968 Alpha virt. eigenvalues -- 0.54342 0.56694 0.57229 0.58564 0.59667 Alpha virt. eigenvalues -- 0.60444 0.62710 0.63080 0.65178 0.65893 Alpha virt. eigenvalues -- 0.67285 0.67383 0.70813 0.71094 0.75030 Alpha virt. eigenvalues -- 0.75085 0.75497 0.75969 0.79329 0.79959 Alpha virt. eigenvalues -- 0.82453 0.83221 0.83422 0.84025 0.84985 Alpha virt. eigenvalues -- 0.85960 0.86277 0.86672 0.87558 0.88366 Alpha virt. eigenvalues -- 0.88890 0.91994 0.93430 0.95459 0.96203 Alpha virt. eigenvalues -- 0.97941 0.99275 1.00161 1.00867 1.04509 Alpha virt. eigenvalues -- 1.06631 1.07678 1.10120 1.13062 1.17199 Alpha virt. eigenvalues -- 1.19627 1.24219 1.24266 1.26370 1.26680 Alpha virt. eigenvalues -- 1.29090 1.38033 1.38695 1.39333 1.40473 Alpha virt. eigenvalues -- 1.42799 1.43215 1.45299 1.46575 1.47393 Alpha virt. eigenvalues -- 1.48669 1.50319 1.53032 1.54165 1.65868 Alpha virt. eigenvalues -- 1.68993 1.70775 1.75273 1.81264 1.81618 Alpha virt. eigenvalues -- 1.82176 1.83242 1.83749 1.86148 1.88250 Alpha virt. eigenvalues -- 1.90022 1.91904 1.92931 1.94042 1.95980 Alpha virt. eigenvalues -- 1.98335 2.02839 2.03815 2.04911 2.05837 Alpha virt. eigenvalues -- 2.08252 2.08340 2.09457 2.10651 2.14730 Alpha virt. eigenvalues -- 2.15623 2.22202 2.27409 2.27774 2.28222 Alpha virt. eigenvalues -- 2.29808 2.32993 2.37401 2.37707 2.48047 Alpha virt. eigenvalues -- 2.48595 2.49569 2.57465 2.58062 2.58986 Alpha virt. eigenvalues -- 2.61507 2.62735 2.62802 2.64163 2.70026 Alpha virt. eigenvalues -- 2.71239 2.77689 2.79185 2.82462 2.92326 Alpha virt. eigenvalues -- 2.96146 2.97244 3.00353 3.03152 3.17329 Alpha virt. eigenvalues -- 3.27928 3.95407 3.97234 4.10028 4.10856 Alpha virt. eigenvalues -- 4.19336 4.21971 4.23419 4.34598 4.37066 Alpha virt. eigenvalues -- 4.47119 4.51311 4.52172 4.80792 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15302 -19.15302 -10.28947 -10.28946 -10.22149 1 1 C 1S -0.00002 0.00002 -0.00115 0.00124 0.70179 2 2S -0.00014 0.00016 0.00048 -0.00028 0.03475 3 2PX 0.00000 -0.00001 -0.00002 0.00008 -0.00011 4 2PY -0.00004 -0.00010 0.00010 0.00009 0.00014 5 2PZ 0.00002 0.00002 0.00011 -0.00018 0.00012 6 3S 0.00373 -0.00069 -0.01286 0.00307 -0.00713 7 3PX -0.00067 0.00039 0.00245 -0.00095 0.00045 8 3PY -0.00185 0.00083 0.00400 -0.00056 -0.00070 9 3PZ 0.00160 -0.00093 -0.00553 0.00205 -0.00081 10 4XX -0.00002 0.00006 0.00022 -0.00022 -0.00688 11 4YY 0.00009 -0.00003 0.00025 -0.00020 -0.00667 12 4ZZ 0.00002 -0.00001 0.00024 -0.00023 -0.00685 13 4XY -0.00001 0.00000 -0.00007 0.00008 0.00001 14 4XZ -0.00001 0.00003 -0.00003 0.00000 -0.00003 15 4YZ 0.00002 0.00000 0.00016 -0.00013 -0.00003 16 2 H 1S 0.00008 -0.00006 -0.00017 0.00004 -0.00028 17 2S 0.00062 -0.00055 -0.00159 0.00078 0.00124 18 3 C 1S 0.00002 0.00002 0.00118 0.00121 0.70183 19 2S 0.00017 0.00014 -0.00049 -0.00027 0.03475 20 2PX 0.00000 -0.00001 0.00002 0.00008 -0.00011 21 2PY -0.00003 0.00011 0.00010 -0.00009 -0.00014 22 2PZ -0.00001 0.00002 -0.00011 -0.00018 0.00012 23 3S -0.00379 -0.00010 0.01294 0.00273 -0.00713 24 3PX 0.00072 0.00029 -0.00247 -0.00088 0.00045 25 3PY -0.00195 -0.00054 0.00402 0.00045 0.00070 26 3PZ -0.00172 -0.00067 0.00558 0.00190 -0.00081 27 4XX 0.00003 0.00005 -0.00022 -0.00021 -0.00688 28 4YY -0.00009 -0.00002 -0.00025 -0.00019 -0.00667 29 4ZZ -0.00002 -0.00001 -0.00024 -0.00022 -0.00685 30 4XY -0.00001 0.00000 -0.00008 -0.00007 -0.00001 31 4XZ 0.00002 0.00003 0.00003 0.00000 -0.00003 32 4YZ 0.00002 0.00000 0.00016 0.00013 0.00003 33 4 H 1S -0.00008 -0.00005 0.00017 0.00004 -0.00028 34 2S -0.00070 -0.00044 0.00161 0.00073 0.00124 35 5 C 1S -0.00007 -0.00001 0.71141 0.69285 -0.00145 36 2S 0.00005 0.00023 0.03588 0.03432 -0.00032 37 2PX -0.00001 -0.00001 -0.00010 -0.00007 -0.00009 38 2PY 0.00002 0.00004 -0.00042 -0.00051 -0.00008 39 2PZ 0.00000 0.00000 -0.00006 -0.00004 0.00014 40 3S -0.00109 -0.00205 -0.01355 -0.00761 0.00248 41 3PX 0.00049 0.00029 -0.00052 -0.00023 0.00058 42 3PY 0.00603 0.00344 -0.01090 -0.00515 0.00129 43 3PZ 0.00020 0.00012 -0.00020 -0.00012 -0.00097 44 4XX -0.00012 -0.00003 -0.00651 -0.00658 -0.00015 45 4YY -0.00086 -0.00064 -0.00566 -0.00573 -0.00015 46 4ZZ -0.00006 -0.00004 -0.00654 -0.00647 -0.00027 47 4XY -0.00008 -0.00006 0.00007 0.00008 -0.00004 48 4XZ -0.00004 0.00000 0.00002 -0.00006 0.00010 49 4YZ -0.00003 -0.00003 0.00003 0.00003 0.00006 50 6 C 1S 0.00002 0.00002 0.00113 0.00116 -0.00120 51 2S 0.00017 0.00014 -0.00052 -0.00029 -0.00016 52 2PX -0.00001 0.00000 -0.00005 -0.00006 -0.00004 53 2PY -0.00003 0.00011 0.00010 -0.00010 0.00001 54 2PZ 0.00001 -0.00003 0.00010 0.00019 0.00006 55 3S -0.00384 -0.00011 0.01315 0.00281 -0.00002 56 3PX -0.00071 -0.00027 0.00217 0.00071 0.00001 57 3PY -0.00197 -0.00054 0.00411 0.00044 -0.00014 58 3PZ 0.00174 0.00068 -0.00574 -0.00199 -0.00002 59 4XX 0.00002 0.00005 -0.00023 -0.00023 -0.00003 60 4YY -0.00008 -0.00001 -0.00026 -0.00020 0.00003 61 4ZZ -0.00001 0.00000 -0.00026 -0.00023 0.00002 62 4XY 0.00001 0.00000 0.00005 0.00004 0.00000 63 4XZ 0.00003 0.00003 0.00001 0.00000 -0.00003 64 4YZ -0.00002 0.00001 -0.00017 -0.00014 0.00002 65 7 H 1S -0.00008 -0.00004 0.00017 0.00004 -0.00002 66 2S -0.00070 -0.00045 0.00162 0.00072 0.00008 67 8 C 1S -0.00002 0.00002 -0.00110 0.00119 -0.00120 68 2S -0.00015 0.00016 0.00051 -0.00030 -0.00016 69 2PX 0.00001 0.00000 0.00005 -0.00006 -0.00004 70 2PY -0.00004 -0.00010 0.00010 0.00009 -0.00001 71 2PZ -0.00001 -0.00003 -0.00010 0.00019 0.00006 72 3S 0.00378 -0.00070 -0.01307 0.00315 -0.00002 73 3PX 0.00066 -0.00038 -0.00215 0.00077 0.00001 74 3PY -0.00186 0.00084 0.00410 -0.00055 0.00014 75 3PZ -0.00161 0.00094 0.00569 -0.00214 -0.00002 76 4XX -0.00001 0.00006 0.00022 -0.00024 -0.00003 77 4YY 0.00008 -0.00003 0.00026 -0.00021 0.00003 78 4ZZ 0.00001 0.00000 0.00026 -0.00024 0.00002 79 4XY 0.00001 0.00000 0.00005 -0.00004 0.00000 80 4XZ -0.00002 0.00004 -0.00001 0.00001 -0.00003 81 4YZ -0.00002 0.00000 -0.00017 0.00015 -0.00002 82 9 H 1S 0.00007 -0.00006 -0.00017 0.00004 -0.00002 83 2S 0.00062 -0.00055 -0.00160 0.00076 0.00008 84 10 C 1S 0.00007 -0.00003 -0.69300 0.71127 -0.00145 85 2S -0.00001 0.00023 -0.03497 0.03525 -0.00032 86 2PX 0.00001 -0.00001 0.00010 -0.00008 -0.00009 87 2PY 0.00001 -0.00004 -0.00040 0.00052 0.00008 88 2PZ 0.00000 0.00000 0.00006 -0.00004 0.00014 89 3S 0.00076 -0.00219 0.01334 -0.00796 0.00248 90 3PX -0.00044 0.00037 0.00052 -0.00025 0.00058 91 3PY 0.00543 -0.00433 -0.01076 0.00543 -0.00129 92 3PZ -0.00018 0.00015 0.00020 -0.00013 -0.00097 93 4XX 0.00012 -0.00005 0.00633 -0.00675 -0.00015 94 4YY 0.00075 -0.00076 0.00551 -0.00587 -0.00015 95 4ZZ 0.00005 -0.00005 0.00637 -0.00664 -0.00027 96 4XY -0.00006 0.00007 0.00006 -0.00008 0.00004 97 4XZ 0.00004 0.00000 -0.00003 -0.00006 0.00010 98 4YZ -0.00003 0.00003 0.00003 -0.00003 -0.00006 99 11 O 1S 0.75400 0.64560 0.00006 -0.00003 -0.00003 100 2S 0.01906 0.01650 0.00103 0.00060 -0.00016 101 2PX 0.00008 0.00007 0.00001 0.00001 0.00001 102 2PY 0.00090 0.00077 -0.00005 -0.00003 0.00000 103 2PZ 0.00003 0.00003 0.00001 0.00000 0.00000 104 3S 0.01386 0.01055 -0.00758 -0.00429 0.00075 105 3PX 0.00017 0.00012 -0.00033 -0.00022 -0.00004 106 3PY 0.00203 0.00144 -0.00245 -0.00185 0.00019 107 3PZ 0.00008 0.00005 -0.00015 -0.00009 0.00007 108 4XX -0.00649 -0.00544 0.00072 0.00046 -0.00012 109 4YY -0.00596 -0.00502 0.00016 -0.00005 -0.00003 110 4ZZ -0.00651 -0.00544 0.00068 0.00040 -0.00006 111 4XY 0.00005 0.00004 -0.00009 -0.00007 0.00001 112 4XZ 0.00001 0.00000 0.00002 0.00004 -0.00003 113 4YZ 0.00002 0.00002 -0.00004 -0.00003 -0.00001 114 12 O 1S -0.64555 0.75404 -0.00006 -0.00003 -0.00003 115 2S -0.01629 0.01924 -0.00102 0.00063 -0.00016 116 2PX -0.00007 0.00008 -0.00001 0.00001 0.00001 117 2PY 0.00077 -0.00090 -0.00004 0.00003 0.00000 118 2PZ -0.00003 0.00003 -0.00001 0.00000 0.00000 119 3S -0.01207 0.01256 0.00746 -0.00449 0.00075 120 3PX -0.00015 0.00014 0.00033 -0.00023 -0.00004 121 3PY 0.00178 -0.00173 -0.00240 0.00192 -0.00019 122 3PZ -0.00007 0.00006 0.00014 -0.00009 0.00007 123 4XX 0.00558 -0.00637 -0.00071 0.00048 -0.00012 124 4YY 0.00512 -0.00588 -0.00016 -0.00005 -0.00003 125 4ZZ 0.00559 -0.00638 -0.00067 0.00042 -0.00006 126 4XY 0.00004 -0.00005 -0.00008 0.00007 -0.00001 127 4XZ -0.00001 0.00000 -0.00002 0.00004 -0.00003 128 4YZ 0.00002 -0.00002 -0.00004 0.00003 0.00001 129 13 C 1S 0.00001 -0.00001 0.00000 -0.00001 0.00002 130 2S 0.00004 -0.00005 -0.00004 0.00002 0.00002 131 2PX 0.00002 -0.00002 0.00006 -0.00005 0.00004 132 2PY 0.00000 0.00000 -0.00001 -0.00002 -0.00001 133 2PZ 0.00001 -0.00001 -0.00006 0.00002 -0.00001 134 3S -0.00023 0.00039 0.00134 -0.00033 -0.00014 135 3PX -0.00003 0.00005 0.00034 -0.00006 -0.00018 136 3PY 0.00004 -0.00019 -0.00059 0.00014 0.00011 137 3PZ -0.00001 0.00002 -0.00047 0.00029 -0.00006 138 4XX 0.00003 -0.00003 0.00004 -0.00003 0.00001 139 4YY 0.00002 -0.00002 0.00002 -0.00002 0.00001 140 4ZZ 0.00002 -0.00002 0.00000 0.00000 0.00004 141 4XY 0.00000 0.00000 -0.00001 -0.00001 0.00002 142 4XZ 0.00000 0.00000 -0.00002 0.00002 0.00001 143 4YZ -0.00001 0.00000 0.00001 0.00000 0.00001 144 14 C 1S 0.00001 -0.00001 0.00012 -0.00008 -0.00010 145 2S 0.00001 -0.00001 0.00034 -0.00015 -0.00005 146 2PX 0.00003 -0.00002 0.00009 -0.00009 -0.00013 147 2PY 0.00001 -0.00003 0.00003 0.00000 0.00005 148 2PZ 0.00001 -0.00001 0.00008 -0.00006 -0.00001 149 3S 0.00004 -0.00001 -0.00309 0.00090 0.00021 150 3PX -0.00013 0.00009 0.00006 0.00006 0.00028 151 3PY -0.00007 0.00011 0.00078 0.00011 -0.00010 152 3PZ 0.00004 -0.00010 -0.00130 0.00036 0.00003 153 4XX 0.00002 -0.00001 0.00018 -0.00011 -0.00008 154 4YY 0.00003 -0.00002 0.00010 -0.00010 -0.00004 155 4ZZ 0.00001 -0.00002 0.00009 -0.00006 -0.00007 156 4XY 0.00000 0.00001 0.00003 0.00001 0.00003 157 4XZ 0.00000 0.00000 0.00003 -0.00002 0.00001 158 4YZ 0.00000 0.00000 0.00002 0.00002 -0.00003 159 15 C 1S -0.00001 0.00000 -0.00013 -0.00008 -0.00010 160 2S -0.00001 -0.00001 -0.00034 -0.00014 -0.00005 161 2PX -0.00003 -0.00002 -0.00009 -0.00008 -0.00013 162 2PY 0.00001 0.00003 0.00003 0.00000 -0.00005 163 2PZ -0.00001 -0.00001 -0.00008 -0.00006 -0.00001 164 3S -0.00004 0.00000 0.00312 0.00082 0.00021 165 3PX 0.00014 0.00007 -0.00006 0.00006 0.00028 166 3PY -0.00009 -0.00010 0.00078 -0.00013 0.00010 167 3PZ -0.00005 -0.00009 0.00130 0.00033 0.00003 168 4XX -0.00002 -0.00001 -0.00019 -0.00011 -0.00008 169 4YY -0.00003 -0.00001 -0.00010 -0.00009 -0.00004 170 4ZZ -0.00002 -0.00001 -0.00009 -0.00006 -0.00007 171 4XY 0.00000 -0.00001 0.00003 -0.00001 -0.00003 172 4XZ -0.00001 0.00000 -0.00003 -0.00002 0.00001 173 4YZ 0.00000 0.00000 0.00002 -0.00002 0.00003 174 16 C 1S -0.00001 -0.00001 0.00000 -0.00001 0.00002 175 2S -0.00004 -0.00004 0.00004 0.00002 0.00002 176 2PX -0.00002 -0.00002 -0.00006 -0.00004 0.00004 177 2PY 0.00000 0.00000 -0.00001 0.00002 0.00001 178 2PZ -0.00001 -0.00001 0.00006 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4XY 0.01032 112 4XZ 0.00016 113 4YZ 0.00777 114 12 O 1S 1.99240 115 2S 0.90775 116 2PX 0.83648 117 2PY 0.93393 118 2PZ 1.09455 119 3S 1.05474 120 3PX 0.54359 121 3PY 0.43900 122 3PZ 0.66703 123 4XX -0.00985 124 4YY -0.00069 125 4ZZ -0.01490 126 4XY 0.01032 127 4XZ 0.00016 128 4YZ 0.00777 129 13 C 1S 1.99193 130 2S 0.71036 131 2PX 0.59805 132 2PY 0.73903 133 2PZ 0.71199 134 3S 0.54098 135 3PX 0.37847 136 3PY 0.20183 137 3PZ 0.24694 138 4XX -0.01907 139 4YY 0.01402 140 4ZZ -0.00500 141 4XY 0.00402 142 4XZ 0.00483 143 4YZ 0.01090 144 14 C 1S 1.99196 145 2S 0.71286 146 2PX 0.60566 147 2PY 0.72643 148 2PZ 0.73123 149 3S 0.52376 150 3PX 0.38200 151 3PY 0.20580 152 3PZ 0.23251 153 4XX -0.01808 154 4YY 0.00181 155 4ZZ 0.00418 156 4XY 0.00600 157 4XZ 0.00565 158 4YZ 0.01111 159 15 C 1S 1.99196 160 2S 0.71286 161 2PX 0.60566 162 2PY 0.72643 163 2PZ 0.73123 164 3S 0.52376 165 3PX 0.38200 166 3PY 0.20580 167 3PZ 0.23251 168 4XX -0.01808 169 4YY 0.00181 170 4ZZ 0.00418 171 4XY 0.00600 172 4XZ 0.00565 173 4YZ 0.01111 174 16 C 1S 1.99193 175 2S 0.71036 176 2PX 0.59805 177 2PY 0.73904 178 2PZ 0.71199 179 3S 0.54098 180 3PX 0.37846 181 3PY 0.20183 182 3PZ 0.24694 183 4XX -0.01907 184 4YY 0.01402 185 4ZZ -0.00500 186 4XY 0.00402 187 4XZ 0.00483 188 4YZ 0.01090 189 17 H 1S 0.53207 190 2S 0.32504 191 18 H 1S 0.53387 192 2S 0.32952 193 19 H 1S 0.53387 194 2S 0.32952 195 20 H 1S 0.53207 196 2S 0.32504 197 21 C 1S 1.99209 198 2S 0.68447 199 2PX 0.70968 200 2PY 0.68755 201 2PZ 0.72001 202 3S 0.59945 203 3PX 0.33716 204 3PY 0.26835 205 3PZ 0.31857 206 4XX 0.00739 207 4YY -0.00639 208 4ZZ 0.00493 209 4XY 0.00647 210 4XZ 0.00613 211 4YZ 0.00931 212 22 H 1S 0.51798 213 2S 0.31837 214 23 H 1S 0.51598 215 2S 0.31311 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.246809 0.341975 0.417865 -0.032328 -0.006563 -0.002478 2 H 0.341975 0.555678 -0.032328 -0.006591 0.003050 -0.000682 3 C 0.417865 -0.032328 5.246808 0.341975 0.361346 -0.107131 4 H -0.032328 -0.006591 0.341975 0.555678 -0.032142 0.006315 5 C -0.006563 0.003050 0.361346 -0.032142 4.402417 0.362665 6 C -0.002478 -0.000682 -0.107131 0.006315 0.362665 5.244562 7 H -0.000687 0.000015 0.006334 -0.000138 -0.031951 0.342365 8 C -0.107131 0.006315 -0.002478 -0.000682 -0.004141 0.411774 9 H 0.006334 -0.000138 -0.000687 0.000015 0.003088 -0.033528 10 C 0.361346 -0.032142 -0.006563 0.003050 -0.025538 -0.004141 11 O 0.006232 -0.000064 -0.065944 0.001811 0.514714 -0.066370 12 O -0.065944 0.001811 0.006232 -0.000064 -0.000133 0.006331 13 C 0.000527 0.000007 -0.000518 0.000000 0.000103 -0.003729 14 C 0.002683 0.000056 -0.001707 -0.000032 0.000311 -0.003078 15 C -0.001707 -0.000032 0.002683 0.000056 0.001358 0.004268 16 C -0.000518 0.000000 0.000527 0.000007 0.002928 0.005351 17 H 0.000024 -0.000001 -0.000007 0.000000 0.000003 -0.000008 18 H 0.000756 0.000239 -0.000007 -0.000014 0.000044 -0.000084 19 H -0.000007 -0.000014 0.000757 0.000239 -0.000021 0.000140 20 H -0.000007 0.000000 0.000024 -0.000001 0.000042 -0.000313 21 C -0.000016 0.000000 -0.000016 0.000000 -0.000124 -0.000744 22 H -0.000002 0.000000 -0.000002 0.000000 0.000046 0.001839 23 H -0.000001 0.000000 -0.000001 0.000000 0.000001 0.000091 7 8 9 10 11 12 1 C -0.000687 -0.107131 0.006334 0.361346 0.006232 -0.065944 2 H 0.000015 0.006315 -0.000138 -0.032142 -0.000064 0.001811 3 C 0.006334 -0.002478 -0.000687 -0.006563 -0.065944 0.006232 4 H -0.000138 -0.000682 0.000015 0.003050 0.001811 -0.000064 5 C -0.031951 -0.004141 0.003088 -0.025538 0.514714 -0.000133 6 C 0.342365 0.411774 -0.033528 -0.004141 -0.066370 0.006331 7 H 0.558977 -0.033528 -0.006698 0.003088 0.001586 -0.000063 8 C -0.033528 5.244563 0.342365 0.362666 0.006331 -0.066370 9 H -0.006698 0.342365 0.558977 -0.031951 -0.000063 0.001586 10 C 0.003088 0.362666 -0.031951 4.402416 -0.000133 0.514714 11 O 0.001586 0.006331 -0.000063 -0.000133 8.066897 0.000000 12 O -0.000063 -0.066370 0.001586 0.514714 0.000000 8.066897 13 C -0.000111 0.005351 0.000686 0.002927 0.000016 -0.001431 14 C -0.000022 0.004268 0.000111 0.001359 0.000053 -0.001920 15 C 0.000111 -0.003078 -0.000022 0.000311 -0.001920 0.000053 16 C 0.000686 -0.003730 -0.000111 0.000103 -0.001431 0.000016 17 H -0.000001 -0.000313 0.000098 0.000042 0.000000 0.000356 18 H 0.000000 0.000140 -0.000005 -0.000021 0.000000 0.000216 19 H -0.000005 -0.000084 0.000000 0.000044 0.000216 0.000000 20 H 0.000098 -0.000008 -0.000001 0.000003 0.000356 0.000000 21 C -0.000087 -0.000744 -0.000087 -0.000124 -0.000007 -0.000007 22 H 0.000519 0.001839 0.000519 0.000046 0.000006 0.000006 23 H 0.000001 0.000091 0.000001 0.000001 -0.000001 -0.000001 13 14 15 16 17 18 1 C 0.000527 0.002683 -0.001707 -0.000518 0.000024 0.000756 2 H 0.000007 0.000056 -0.000032 0.000000 -0.000001 0.000239 3 C -0.000518 -0.001707 0.002683 0.000527 -0.000007 -0.000007 4 H 0.000000 -0.000032 0.000056 0.000007 0.000000 -0.000014 5 C 0.000103 0.000311 0.001358 0.002928 0.000003 0.000044 6 C -0.003729 -0.003078 0.004268 0.005351 -0.000008 -0.000084 7 H -0.000111 -0.000022 0.000111 0.000686 -0.000001 0.000000 8 C 0.005351 0.004268 -0.003078 -0.003730 -0.000313 0.000140 9 H 0.000686 0.000111 -0.000022 -0.000111 0.000098 -0.000005 10 C 0.002927 0.001359 0.000311 0.000103 0.000042 -0.000021 11 O 0.000016 0.000053 -0.001920 -0.001431 0.000000 0.000000 12 O -0.001431 -0.001920 0.000053 0.000016 0.000356 0.000216 13 C 4.952102 0.651141 -0.036044 -0.094691 0.366602 -0.051161 14 C 0.651141 4.864969 0.424642 -0.036044 -0.038077 0.364649 15 C -0.036044 0.424642 4.864970 0.651140 0.005843 -0.048393 16 C -0.094691 -0.036044 0.651140 4.952104 0.004664 0.005358 17 H 0.366602 -0.038077 0.005843 0.004664 0.572076 -0.003847 18 H -0.051161 0.364649 -0.048393 0.005358 -0.003847 0.589924 19 H 0.005358 -0.048393 0.364648 -0.051161 -0.000151 -0.002006 20 H 0.004664 0.005843 -0.038077 0.366602 -0.000098 -0.000151 21 C 0.378879 -0.068995 -0.068995 0.378879 -0.050765 0.008093 22 H -0.026605 0.000615 0.000615 -0.026605 0.000311 -0.000164 23 H -0.024780 0.000454 0.000454 -0.024780 0.000365 -0.000183 19 20 21 22 23 1 C -0.000007 -0.000007 -0.000016 -0.000002 -0.000001 2 H -0.000014 0.000000 0.000000 0.000000 0.000000 3 C 0.000757 0.000024 -0.000016 -0.000002 -0.000001 4 H 0.000239 -0.000001 0.000000 0.000000 0.000000 5 C -0.000021 0.000042 -0.000124 0.000046 0.000001 6 C 0.000140 -0.000313 -0.000744 0.001839 0.000091 7 H -0.000005 0.000098 -0.000087 0.000519 0.000001 8 C -0.000084 -0.000008 -0.000744 0.001839 0.000091 9 H 0.000000 -0.000001 -0.000087 0.000519 0.000001 10 C 0.000044 0.000003 -0.000124 0.000046 0.000001 11 O 0.000216 0.000356 -0.000007 0.000006 -0.000001 12 O 0.000000 0.000000 -0.000007 0.000006 -0.000001 13 C 0.005358 0.004664 0.378879 -0.026605 -0.024780 14 C -0.048393 0.005843 -0.068995 0.000615 0.000454 15 C 0.364648 -0.038077 -0.068995 0.000615 0.000454 16 C -0.051161 0.366602 0.378879 -0.026605 -0.024780 17 H -0.000151 -0.000098 -0.050765 0.000311 0.000365 18 H -0.002006 -0.000151 0.008093 -0.000164 -0.000183 19 H 0.589924 -0.003847 0.008093 -0.000164 -0.000183 20 H -0.003847 0.572075 -0.050764 0.000311 0.000365 21 C 0.008093 -0.050764 5.119010 0.346676 0.347022 22 H -0.000164 0.000311 0.346676 0.569000 -0.032448 23 H -0.000183 0.000365 0.347022 -0.032448 0.562627 Mulliken charges: 1 1 C -0.167161 2 H 0.162846 3 C -0.167162 4 H 0.162846 5 C 0.448498 6 C -0.163416 7 H 0.159512 8 C -0.163416 9 H 0.159512 10 C 0.448498 11 O -0.462284 12 O -0.462284 13 C -0.129292 14 C -0.122885 15 C -0.122885 16 C -0.129293 17 H 0.142884 18 H 0.136615 19 H 0.136614 20 H 0.142885 21 C -0.345177 22 H 0.163645 23 H 0.170901 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004316 3 C -0.004316 5 C 0.448498 6 C -0.003904 8 C -0.003904 10 C 0.448498 11 O -0.462284 12 O -0.462284 13 C 0.013592 14 C 0.013730 15 C 0.013729 16 C 0.013592 21 C -0.010631 Electronic spatial extent (au): = 2099.9266 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5853 Y= 0.0000 Z= 0.3396 Tot= 0.6767 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.5929 YY= -88.8897 ZZ= -66.6530 XY= 0.0008 XZ= -4.7430 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1190 YY= -13.1778 ZZ= 9.0589 XY= 0.0008 XZ= -4.7430 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.7804 YYY= -0.0021 ZZZ= 1.6327 XYY= -20.7941 XXY= 0.0026 XXZ= 4.0609 XZZ= 8.0437 YZZ= 0.0004 YYZ= -1.5380 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1346.8805 YYYY= -1067.5490 ZZZZ= -441.7615 XXXY= -0.0007 XXXZ= -49.6477 YYYX= 0.0047 YYYZ= -0.0024 ZZZX= -11.9068 ZZZY= -0.0005 XXYY= -385.6154 XXZZ= -299.1081 YYZZ= -215.8225 XXYZ= -0.0013 YYXZ= -8.9571 ZZXY= -0.0016 N-N= 7.425433579595D+02 E-N=-2.823921580751D+03 KE= 5.702370685557D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.153019 29.024452 2 O -19.153017 29.026203 3 O -10.289473 15.887622 4 O -10.289462 15.884924 5 O -10.221495 15.872170 6 O -10.220618 15.887391 7 O -10.219262 15.872420 8 O -10.218386 15.887652 9 O -10.197467 15.884177 10 O -10.189546 15.873744 11 O -10.189461 15.876707 12 O -10.188772 15.884897 13 O -10.188558 15.889112 14 O -1.057144 2.644209 15 O -1.055473 2.682315 16 O -0.855429 1.456130 17 O -0.847917 1.592493 18 O -0.783470 1.641846 19 O -0.706325 1.620306 20 O -0.705986 1.462168 21 O -0.693425 1.842970 22 O -0.629031 1.400919 23 O -0.595354 1.543889 24 O -0.556112 1.360151 25 O -0.536170 1.326954 26 O -0.516194 0.985830 27 O -0.504202 1.471257 28 O -0.497832 1.737443 29 O -0.477105 1.739693 30 O -0.454940 1.192461 31 O -0.445024 1.017051 32 O -0.429804 2.048832 33 O -0.428572 1.303053 34 O -0.413499 1.982436 35 O -0.406682 1.445076 36 O -0.401114 1.580974 37 O -0.392231 1.563605 38 O -0.379082 1.385469 39 O -0.361060 1.333261 40 O -0.357136 1.322172 41 O -0.306804 1.311272 42 O -0.294062 1.158902 43 O -0.293091 1.397643 44 O -0.269684 2.388931 45 O -0.257959 2.232746 46 O -0.221512 1.194606 47 V -0.113019 1.804493 48 V -0.021211 1.275204 49 V -0.014803 1.328636 50 V 0.022488 1.962545 51 V 0.079362 1.448942 52 V 0.086832 0.962349 53 V 0.110957 1.004322 54 V 0.117866 0.977279 55 V 0.140249 1.857018 56 V 0.143971 1.129683 57 V 0.144109 1.032688 58 V 0.164813 1.168650 59 V 0.169321 1.235876 60 V 0.170533 1.380437 61 V 0.173558 1.161670 62 V 0.184921 1.679052 63 V 0.186060 1.248728 64 V 0.192719 1.564681 65 V 0.230497 1.376160 66 V 0.253025 1.558747 67 V 0.274092 1.570222 68 V 0.285129 1.942701 69 V 0.331234 1.399383 70 V 0.338664 1.780655 71 V 0.355331 1.981278 72 V 0.359831 2.313245 73 V 0.406651 1.731503 74 V 0.435902 1.756570 75 V 0.444039 2.534068 76 V 0.465390 2.110587 77 V 0.490894 1.806354 78 V 0.496783 1.894126 79 V 0.517780 1.962431 80 V 0.522499 2.093687 81 V 0.529681 2.103234 82 V 0.543420 1.984758 83 V 0.566944 1.864606 84 V 0.572286 2.358179 85 V 0.585639 2.096217 86 V 0.596670 1.918865 87 V 0.604444 2.242820 88 V 0.627099 2.474543 89 V 0.630801 2.173520 90 V 0.651780 2.097299 91 V 0.658926 2.994038 92 V 0.672848 2.402914 93 V 0.673834 3.014229 94 V 0.708129 2.554215 95 V 0.710937 2.305507 96 V 0.750303 2.251273 97 V 0.750848 2.487166 98 V 0.754975 2.303653 99 V 0.759693 2.473369 100 V 0.793288 2.498893 101 V 0.799593 2.358248 102 V 0.824528 2.600429 103 V 0.832210 2.805241 104 V 0.834217 2.728056 105 V 0.840253 2.376486 106 V 0.849851 2.718793 107 V 0.859604 2.692273 108 V 0.862768 2.376372 109 V 0.866716 2.559623 110 V 0.875580 2.837536 111 V 0.883662 2.596605 112 V 0.888898 2.463318 113 V 0.919942 2.573108 114 V 0.934303 2.551930 115 V 0.954593 2.522313 116 V 0.962028 2.337375 117 V 0.979411 2.545030 118 V 0.992754 2.471165 119 V 1.001607 3.121957 120 V 1.008671 3.240861 121 V 1.045093 2.871250 122 V 1.066307 2.262390 123 V 1.076777 2.395846 124 V 1.101203 3.107277 125 V 1.130619 2.467030 126 V 1.171985 2.288239 127 V 1.196266 2.435955 128 V 1.242187 2.450130 129 V 1.242661 2.468831 130 V 1.263701 2.405004 131 V 1.266800 2.522765 132 V 1.290897 2.575033 133 V 1.380335 2.518876 134 V 1.386948 2.532691 135 V 1.393330 2.548810 136 V 1.404732 2.576328 137 V 1.427991 2.660663 138 V 1.432150 2.600575 139 V 1.452988 2.602151 140 V 1.465749 2.594724 141 V 1.473929 2.664240 142 V 1.486685 2.678243 143 V 1.503189 2.638598 144 V 1.530320 2.710477 145 V 1.541651 2.761151 146 V 1.658676 3.216810 147 V 1.689933 2.941018 148 V 1.707750 3.006512 149 V 1.752733 2.807549 150 V 1.812636 2.874133 151 V 1.816177 3.229760 152 V 1.821758 2.999802 153 V 1.832416 3.226497 154 V 1.837490 3.470755 155 V 1.861477 3.398408 156 V 1.882501 3.178637 157 V 1.900221 3.078755 158 V 1.919043 3.281424 159 V 1.929309 3.291121 160 V 1.940423 3.199496 161 V 1.959799 3.174134 162 V 1.983348 3.452287 163 V 2.028389 3.910740 164 V 2.038147 3.525051 165 V 2.049107 3.509151 166 V 2.058371 3.621253 167 V 2.082523 3.530624 168 V 2.083397 3.333653 169 V 2.094567 3.582470 170 V 2.106514 3.511309 171 V 2.147303 3.383295 172 V 2.156227 3.653362 173 V 2.222025 3.477153 174 V 2.274092 3.633318 175 V 2.277738 3.531754 176 V 2.282223 3.738487 177 V 2.298077 3.599968 178 V 2.329933 3.831300 179 V 2.374008 3.724078 180 V 2.377071 3.729949 181 V 2.480466 4.062313 182 V 2.485955 3.739371 183 V 2.495688 4.131401 184 V 2.574651 3.880605 185 V 2.580618 4.153876 186 V 2.589861 3.846205 187 V 2.615071 4.227314 188 V 2.627350 4.642578 189 V 2.628016 3.967279 190 V 2.641627 4.303793 191 V 2.700257 4.664790 192 V 2.712391 4.512775 193 V 2.776887 4.550536 194 V 2.791848 4.249239 195 V 2.824620 4.543100 196 V 2.923264 4.725237 197 V 2.961460 4.475298 198 V 2.972437 5.165613 199 V 3.003525 4.621367 200 V 3.031515 5.068432 201 V 3.173294 4.908515 202 V 3.279280 5.215283 203 V 3.954069 10.131319 204 V 3.972342 10.050512 205 V 4.100277 10.317835 206 V 4.108564 10.388956 207 V 4.193356 10.293618 208 V 4.219712 10.284836 209 V 4.234185 10.165669 210 V 4.345981 10.347749 211 V 4.370658 10.854901 212 V 4.471186 10.693352 213 V 4.513110 10.573254 214 V 4.521716 10.400818 215 V 4.807921 11.445918 Total kinetic energy from orbitals= 5.702370685557D+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 -0.000422824 0.014982096 -0.000313838 2 1 0.002064256 -0.002987630 -0.001706619 3 6 -0.000442041 -0.014981327 -0.000313179 4 1 0.002068041 0.002984770 -0.001706684 5 6 -0.000880701 0.027422895 -0.002232370 6 6 -0.000703889 -0.015657264 0.000580831 7 1 -0.000967698 0.002887446 0.002471384 8 6 -0.000683976 0.015658519 0.000580036 9 1 -0.000971345 -0.002886092 0.002471431 10 6 -0.000916190 -0.027423302 -0.002231281 11 8 -0.000945096 -0.020860231 0.000233367 12 8 -0.000918364 0.020862843 0.000232434 13 6 0.000685603 -0.009094163 -0.001864582 14 6 0.007093258 -0.009433071 -0.006272845 15 6 0.007106368 0.009423349 -0.006273601 16 6 0.000697304 0.009092976 -0.001864507 17 1 -0.000748187 0.008563765 0.000897149 18 1 -0.002503329 0.006435849 0.003273829 19 1 -0.002511717 -0.006432406 0.003274201 20 1 -0.000759400 -0.008562928 0.000897549 21 6 -0.003458795 0.000002670 0.007809426 22 1 0.001772043 -0.000001153 0.002936320 23 1 -0.003653321 0.000002389 -0.000878452 ------------------------------------------------------------------- Cartesian Forces: Max 0.027423302 RMS 0.007883152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.020716055 RMS 0.003576939 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 0.00780 0.00780 0.00802 0.00817 Eigenvalues --- 0.00990 0.01137 0.01278 0.01442 0.01549 Eigenvalues --- 0.01667 0.01735 0.01775 0.01889 0.02010 Eigenvalues --- 0.02229 0.02266 0.03224 0.03550 0.03788 Eigenvalues --- 0.04068 0.06458 0.06678 0.09507 0.11244 Eigenvalues --- 0.11828 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16802 0.16964 0.17845 Eigenvalues --- 0.18328 0.22000 0.22458 0.25000 0.25000 Eigenvalues --- 0.28857 0.30118 0.30586 0.30964 0.32144 Eigenvalues --- 0.32352 0.32451 0.32486 0.32973 0.33249 Eigenvalues --- 0.33978 0.34466 0.34466 0.36616 0.36616 Eigenvalues --- 0.36813 0.36813 0.45315 0.49610 0.53646 Eigenvalues --- 0.56969 1.00167 1.00168 RFO step: Lambda=-6.66995593D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.13132705 RMS(Int)= 0.00301281 Iteration 2 RMS(Cart)= 0.00444318 RMS(Int)= 0.00025855 Iteration 3 RMS(Cart)= 0.00000841 RMS(Int)= 0.00025848 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06551 -0.00381 0.00000 -0.01084 -0.01084 2.05468 R2 2.52039 0.00895 0.00000 0.01465 0.01449 2.53488 R3 2.83302 -0.00381 0.00000 -0.01192 -0.01200 2.82102 R4 2.06551 -0.00381 0.00000 -0.01084 -0.01084 2.05468 R5 2.83302 -0.00381 0.00000 -0.01192 -0.01200 2.82102 R6 2.83226 -0.00474 0.00000 -0.01386 -0.01378 2.81849 R7 2.28572 0.02071 0.00000 0.02054 0.02054 2.30626 R8 2.06478 -0.00458 0.00000 -0.01095 -0.01096 2.05383 R9 2.52076 0.00723 0.00000 0.01531 0.01549 2.53625 R10 5.84250 0.00344 0.00000 0.10470 0.10441 5.94692 R11 5.65940 -0.00089 0.00000 0.01251 0.01281 5.67220 R12 2.06478 -0.00458 0.00000 -0.01095 -0.01096 2.05383 R13 2.83226 -0.00474 0.00000 -0.01386 -0.01378 2.81849 R14 5.84248 0.00344 0.00000 0.10471 0.10442 5.94690 R15 5.65935 -0.00089 0.00000 0.01252 0.01282 5.67217 R16 2.28572 0.02072 0.00000 0.02054 0.02054 2.30626 R17 2.55714 -0.00511 0.00000 -0.00877 -0.00883 2.54831 R18 2.02829 0.00768 0.00000 0.02048 0.02048 2.04877 R19 2.86293 -0.00350 0.00000 -0.01329 -0.01314 2.84979 R20 2.78741 -0.00376 0.00000 -0.00805 -0.00824 2.77917 R21 2.03129 0.00695 0.00000 0.01864 0.01864 2.04993 R22 2.55714 -0.00511 0.00000 -0.00877 -0.00883 2.54831 R23 2.03129 0.00695 0.00000 0.01864 0.01864 2.04993 R24 2.02829 0.00768 0.00000 0.02048 0.02048 2.04877 R25 2.86293 -0.00350 0.00000 -0.01329 -0.01314 2.84979 R26 2.08617 -0.00044 0.00000 -0.00130 -0.00130 2.08486 R27 2.09099 -0.00367 0.00000 -0.01092 -0.01092 2.08007 A1 2.15175 -0.00086 0.00000 -0.00598 -0.00598 2.14576 A2 2.00649 0.00134 0.00000 0.00723 0.00723 2.01371 A3 2.12491 -0.00048 0.00000 -0.00123 -0.00123 2.12368 A4 2.15175 -0.00086 0.00000 -0.00598 -0.00598 2.14576 A5 2.12491 -0.00048 0.00000 -0.00123 -0.00123 2.12368 A6 2.00649 0.00134 0.00000 0.00723 0.00723 2.01371 A7 2.02757 0.00049 0.00000 0.00454 0.00440 2.03197 A8 2.12716 -0.00104 0.00000 -0.00546 -0.00597 2.12119 A9 2.12844 0.00055 0.00000 0.00069 0.00017 2.12862 A10 2.00563 0.00079 0.00000 0.00383 0.00403 2.00966 A11 2.12500 0.00008 0.00000 -0.00094 -0.00105 2.12395 A12 2.08652 0.00324 0.00000 0.04015 0.04027 2.12678 A13 2.15248 -0.00086 0.00000 -0.00291 -0.00301 2.14948 A14 2.15248 -0.00086 0.00000 -0.00291 -0.00301 2.14948 A15 2.12500 0.00008 0.00000 -0.00094 -0.00105 2.12396 A16 2.00563 0.00079 0.00000 0.00383 0.00403 2.00966 A17 2.08651 0.00324 0.00000 0.04015 0.04027 2.12678 A18 2.02757 0.00049 0.00000 0.00454 0.00440 2.03197 A19 2.12716 -0.00104 0.00000 -0.00546 -0.00597 2.12119 A20 2.12845 0.00055 0.00000 0.00069 0.00017 2.12862 A21 2.24718 -0.00333 0.00000 -0.01833 -0.01861 2.22857 A22 1.91180 -0.00141 0.00000 -0.01191 -0.01208 1.89972 A23 2.12419 0.00473 0.00000 0.03005 0.02969 2.15388 A24 1.90552 0.00079 0.00000 0.00411 0.00388 1.90940 A25 2.23462 -0.00362 0.00000 -0.02137 -0.02128 2.21334 A26 2.14301 0.00283 0.00000 0.01735 0.01743 2.16044 A27 1.90552 0.00079 0.00000 0.00411 0.00388 1.90940 A28 2.14301 0.00283 0.00000 0.01735 0.01743 2.16044 A29 2.23462 -0.00362 0.00000 -0.02137 -0.02128 2.21334 A30 2.24718 -0.00333 0.00000 -0.01833 -0.01861 2.22857 A31 1.91180 -0.00141 0.00000 -0.01191 -0.01208 1.89972 A32 2.12419 0.00473 0.00000 0.03005 0.02969 2.15388 A33 1.79007 0.00122 0.00000 0.01497 0.01416 1.80423 A34 1.95904 0.00086 0.00000 0.02517 0.02450 1.98354 A35 1.94623 -0.00037 0.00000 -0.01326 -0.01305 1.93318 A36 1.95904 0.00086 0.00000 0.02518 0.02450 1.98354 A37 1.94623 -0.00037 0.00000 -0.01326 -0.01306 1.93317 A38 1.86515 -0.00205 0.00000 -0.03630 -0.03596 1.82919 A39 0.71748 0.00012 0.00000 -0.00807 -0.00814 0.70935 A40 1.87792 0.00493 0.00000 0.02883 0.02903 1.90695 A41 0.71748 0.00012 0.00000 -0.00807 -0.00814 0.70935 A42 0.87387 0.00000 0.00000 -0.00338 -0.00345 0.87042 A43 2.12219 0.00369 0.00000 0.01697 0.01682 2.13901 A44 1.87792 0.00493 0.00000 0.02884 0.02903 1.90696 A45 2.12220 0.00369 0.00000 0.01698 0.01683 2.13903 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13158 -0.00043 0.00000 -0.00214 -0.00212 -3.13370 D3 3.13158 0.00043 0.00000 0.00214 0.00212 3.13370 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.03818 -0.00051 0.00000 -0.02131 -0.02136 -3.05955 D6 0.09826 -0.00122 0.00000 -0.07230 -0.07223 0.02604 D7 0.11264 -0.00089 0.00000 -0.02322 -0.02326 0.08938 D8 -3.03410 -0.00161 0.00000 -0.07421 -0.07413 -3.10823 D9 -0.11264 0.00089 0.00000 0.02322 0.02326 -0.08938 D10 3.03410 0.00161 0.00000 0.07421 0.07413 3.10822 D11 3.03818 0.00051 0.00000 0.02131 0.02136 3.05955 D12 -0.09827 0.00122 0.00000 0.07230 0.07222 -0.02604 D13 -3.04105 0.00025 0.00000 -0.02531 -0.02547 -3.06652 D14 0.11265 -0.00085 0.00000 -0.02320 -0.02325 0.08939 D15 1.74269 0.00065 0.00000 0.00593 0.00623 1.74891 D16 0.09540 -0.00047 0.00000 -0.07636 -0.07658 0.01881 D17 -3.03409 -0.00157 0.00000 -0.07425 -0.07437 -3.10847 D18 -1.40405 -0.00007 0.00000 -0.04511 -0.04489 -1.44894 D19 3.12846 0.00121 0.00000 -0.00224 -0.00234 3.12611 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -3.12846 -0.00121 0.00000 0.00224 0.00234 -3.12612 D23 -2.50974 0.00123 0.00000 0.00748 0.00743 -2.50231 D24 -0.44689 0.00132 0.00000 0.00313 0.00255 -0.44434 D25 -0.11264 0.00085 0.00000 0.02321 0.02325 -0.08939 D26 3.03410 0.00157 0.00000 0.07425 0.07437 3.10847 D27 3.04105 -0.00025 0.00000 0.02532 0.02547 3.06652 D28 -0.09539 0.00047 0.00000 0.07636 0.07659 -0.01881 D29 -1.74271 -0.00065 0.00000 -0.00593 -0.00622 -1.74892 D30 1.40404 0.00007 0.00000 0.04512 0.04490 1.44894 D31 2.50975 -0.00123 0.00000 -0.00749 -0.00743 2.50232 D32 0.44691 -0.00132 0.00000 -0.00312 -0.00253 0.44438 D33 3.14016 0.00051 0.00000 0.00955 0.00899 -3.13404 D34 -0.01013 0.00052 0.00000 0.02156 0.02101 0.01088 D35 -0.00637 -0.00032 0.00000 -0.03386 -0.03364 -0.04001 D36 3.12653 -0.00031 0.00000 -0.02185 -0.02162 3.10491 D37 0.00962 0.00048 0.00000 0.05121 0.05128 0.06090 D38 2.11583 0.00268 0.00000 0.10293 0.10331 2.21914 D39 -2.07514 0.00039 0.00000 0.06450 0.06478 -2.01036 D40 -3.13650 -0.00030 0.00000 0.01127 0.01072 -3.12578 D41 -1.03029 0.00189 0.00000 0.06299 0.06274 -0.96755 D42 1.06193 -0.00040 0.00000 0.02456 0.02421 1.08614 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 3.13345 -0.00003 0.00000 0.01103 0.01135 -3.13838 D45 -3.13345 0.00003 0.00000 -0.01103 -0.01136 3.13838 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 -3.14016 -0.00051 0.00000 -0.00954 -0.00898 3.13404 D48 0.00637 0.00032 0.00000 0.03387 0.03365 0.04002 D49 0.01013 -0.00052 0.00000 -0.02156 -0.02101 -0.01088 D50 -3.12653 0.00031 0.00000 0.02185 0.02162 -3.10491 D51 -0.00962 -0.00048 0.00000 -0.05121 -0.05128 -0.06091 D52 -2.11583 -0.00268 0.00000 -0.10293 -0.10331 -2.21914 D53 2.07514 -0.00039 0.00000 -0.06450 -0.06478 2.01036 D54 3.13649 0.00030 0.00000 -0.01127 -0.01072 3.12578 D55 1.03029 -0.00189 0.00000 -0.06299 -0.06274 0.96755 D56 -1.06193 0.00040 0.00000 -0.02456 -0.02421 -1.08614 D57 -1.23111 -0.00221 0.00000 -0.02490 -0.02535 -1.25646 D58 -1.52271 -0.00261 0.00000 -0.02943 -0.02973 -1.55244 D59 -0.77452 -0.00042 0.00000 -0.02615 -0.02624 -0.80076 D60 -0.48291 -0.00002 0.00000 -0.02163 -0.02186 -0.50478 D61 0.77446 0.00042 0.00000 0.02618 0.02627 0.80073 D62 0.48286 0.00002 0.00000 0.02165 0.02189 0.50474 D63 1.23105 0.00221 0.00000 0.02493 0.02538 1.25643 D64 1.52265 0.00261 0.00000 0.02945 0.02976 1.55241 D65 2.91327 -0.00089 0.00000 0.00064 0.00046 2.91373 D66 2.62167 -0.00130 0.00000 -0.00389 -0.00392 2.61774 D67 -2.91333 0.00089 0.00000 -0.00061 -0.00043 -2.91376 D68 -2.62172 0.00130 0.00000 0.00391 0.00395 -2.61778 Item Value Threshold Converged? Maximum Force 0.020716 0.000450 NO RMS Force 0.003577 0.000300 NO Maximum Displacement 0.592765 0.001800 NO RMS Displacement 0.131219 0.001200 NO Predicted change in Energy=-3.833093D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.112335 0.672068 0.531105 2 1 0 -2.672105 1.263723 1.251379 3 6 0 -2.113189 -0.669333 0.531149 4 1 0 -2.673713 -1.260229 1.251462 5 6 0 -1.325917 -1.453818 -0.465494 6 6 0 -0.635495 -0.670704 -1.530650 7 1 0 -0.129452 -1.265464 -2.286561 8 6 0 -0.634639 0.671420 -1.530693 9 1 0 -0.127838 1.265485 -2.286641 10 6 0 -1.324064 1.455483 -0.465589 11 8 0 -1.301166 -2.673758 -0.441785 12 8 0 -1.297762 2.675392 -0.441962 13 6 0 2.247824 1.181857 0.467505 14 6 0 1.623655 0.734349 1.575937 15 6 0 1.622711 -0.736326 1.575973 16 6 0 2.246299 -1.184688 0.467560 17 1 0 2.420995 2.211126 0.174197 18 1 0 1.179292 1.337858 2.360192 19 1 0 1.177574 -1.339225 2.360258 20 1 0 2.418145 -2.214193 0.174299 21 6 0 2.754532 -0.001761 -0.317663 22 1 0 2.435514 -0.001576 -1.373794 23 1 0 3.854587 -0.002472 -0.356130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087288 0.000000 3 C 1.341401 2.137248 0.000000 4 H 2.137248 2.523953 1.087288 0.000000 5 C 2.476096 3.484954 1.492820 2.191339 0.000000 6 C 2.869656 3.953414 2.536651 3.498860 1.491478 7 H 3.952859 5.037747 3.497152 4.357854 2.187073 8 C 2.536651 3.498860 2.869656 3.953413 2.475712 9 H 3.497151 4.357854 3.952858 5.037746 3.485194 10 C 1.492820 2.191339 2.476096 3.484955 2.909302 11 O 3.577577 4.500004 2.371434 2.597890 1.220421 12 O 2.371434 2.597890 3.577577 4.500004 4.129373 13 C 4.390320 4.982656 4.738079 5.549765 4.537498 14 C 3.879842 4.340407 4.126247 4.748789 4.201844 15 C 4.126244 4.748790 3.879832 4.340396 3.657429 16 C 4.738066 5.549756 4.390304 4.982642 3.701857 17 H 4.800746 5.291272 5.383613 6.258343 5.280186 18 H 3.824087 4.008518 4.267862 4.777549 4.696171 19 H 4.267856 4.777549 3.824070 4.008500 3.776966 20 H 5.383591 6.258326 4.800721 5.291251 3.873694 21 C 4.986064 5.788931 4.986065 5.788932 4.333634 22 H 4.976482 5.880501 4.976486 5.880508 4.133084 23 H 6.070119 6.839959 6.070117 6.839956 5.381076 6 7 8 9 10 6 C 0.000000 7 H 1.086839 0.000000 8 C 1.342124 2.139642 0.000000 9 H 2.139641 2.530949 1.086839 0.000000 10 C 2.475713 3.485195 1.491479 2.187072 0.000000 11 O 2.375073 2.599885 3.580529 4.505311 4.129373 12 O 3.580530 4.505312 2.375073 2.599885 1.220421 13 C 3.967131 4.384712 3.544283 3.638143 3.701880 14 C 4.090088 4.689513 3.841225 4.274265 3.657446 15 C 3.841212 4.274253 4.090080 4.689505 4.201843 16 C 3.544257 3.638118 3.967110 4.384689 4.537484 17 H 4.533605 4.964553 3.822859 3.666948 3.873730 18 H 4.739876 5.484743 4.344362 4.827721 3.776991 19 H 4.344342 4.827700 4.739864 5.484732 4.696168 20 H 3.822817 3.666902 4.533570 4.964516 5.280162 21 C 3.662117 3.713606 3.662116 3.713602 4.333634 22 H 3.146972 3.001601 3.146965 3.001584 4.133072 23 H 4.689015 4.603725 4.689017 4.603726 5.381081 11 12 13 14 15 11 O 0.000000 12 O 5.349151 0.000000 13 C 5.318637 3.953347 0.000000 14 C 4.923512 4.046510 1.348507 0.000000 15 C 4.046486 4.923519 2.301932 1.470675 0.000000 16 C 3.953321 5.318629 2.366545 2.301931 1.348507 17 H 6.172196 3.797940 1.084165 2.186664 3.360016 18 H 5.486055 3.972010 2.179074 1.084776 2.261384 19 H 3.971973 5.486062 3.329234 2.261384 1.084776 20 H 3.797899 6.172178 3.412936 3.360015 2.186663 21 C 4.858359 4.858362 1.508042 2.325179 2.325180 22 H 4.687427 4.687411 2.196845 3.146684 3.146686 23 H 5.807314 5.807325 2.159328 3.041849 3.041847 16 17 18 19 20 16 C 0.000000 17 H 3.412936 0.000000 18 H 3.329234 2.661391 0.000000 19 H 2.179074 4.350857 2.677083 0.000000 20 H 1.084165 4.425320 4.350856 2.661391 0.000000 21 C 1.508042 2.291297 3.383322 3.383322 2.291297 22 H 2.196848 2.700470 4.161110 4.161114 2.700476 23 H 2.159326 2.690065 4.041299 4.041296 2.690061 21 22 23 21 C 0.000000 22 H 1.103261 0.000000 23 H 1.100728 1.746255 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 1.947957 0.670701 -1.007458 2 1 0 2.330165 1.261976 -1.836014 3 6 0 1.947956 -0.670700 -1.007458 4 1 0 2.330162 -1.261976 -1.836015 5 6 0 1.406729 -1.454650 0.141892 6 6 0 0.976329 -0.671062 1.335732 7 1 0 0.654528 -1.265475 2.186812 8 6 0 0.976330 0.671062 1.335732 9 1 0 0.654528 1.265474 2.186811 10 6 0 1.406732 1.454651 0.141893 11 8 0 1.376497 -2.674575 0.124628 12 8 0 1.376506 2.674576 0.124632 13 6 0 -2.283868 1.183274 0.043180 14 6 0 -1.927603 0.735332 -1.177842 15 6 0 -1.927595 -0.735343 -1.177833 16 6 0 -2.283849 -1.183271 0.043197 17 1 0 -2.385380 2.212663 0.367937 18 1 0 -1.672297 1.338532 -2.042543 19 1 0 -1.672283 -1.338551 -2.042525 20 1 0 -2.385345 -2.212657 0.367969 21 6 0 -2.600043 0.000005 0.923010 22 1 0 -2.049830 0.000020 1.879279 23 1 0 -3.662715 -0.000004 1.209942 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9920908 0.7161103 0.5423907 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 727.1605026266 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= 5.92D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Trans_states_complab\reactants_B3LYP_fromIRC_E_MOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999784 0.000006 -0.020764 0.000022 Ang= 2.38 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) = -575.553783420 A.U. after 15 cycles NFock= 15 Conv=0.22D-08 -V/T= 2.0095 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 0.002562202 0.003835016 0.000302663 2 1 0.000028501 -0.000692227 0.000162656 3 6 0.002557240 -0.003838153 0.000302858 4 1 0.000029401 0.000692188 0.000162604 5 6 -0.005073460 0.010396818 -0.002868319 6 6 0.001231611 -0.004368048 0.002623301 7 1 0.000041210 0.000924011 -0.000548014 8 6 0.001237310 0.004366831 0.002623157 9 1 0.000040080 -0.000923929 -0.000548314 10 6 -0.005086968 -0.010391192 -0.002867683 11 8 0.001033862 -0.005027464 0.000309818 12 8 0.001040429 0.005026407 0.000309488 13 6 0.003644200 -0.000607022 -0.002628511 14 6 -0.002138700 -0.002382632 0.001645231 15 6 -0.002136305 0.002385740 0.001644860 16 6 0.003645219 0.000601972 -0.002628704 17 1 -0.000638769 0.000135551 0.001155854 18 1 0.000013782 0.000955804 -0.000347553 19 1 0.000012510 -0.000955915 -0.000347532 20 1 -0.000638832 -0.000134662 0.001155896 21 6 -0.001482322 0.000000980 -0.003445655 22 1 -0.001069812 0.000000532 0.003058341 23 1 0.001147611 -0.000000607 0.000773560 ------------------------------------------------------------------- Cartesian Forces: Max 0.010396818 RMS 0.002790113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005052714 RMS 0.001041072 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.98D-03 DEPred=-3.83D-03 R= 7.79D-01 TightC=F SS= 1.41D+00 RLast= 3.84D-01 DXNew= 5.0454D-01 1.1508D+00 Trust test= 7.79D-01 RLast= 3.84D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00710 0.00785 0.00801 0.00979 Eigenvalues --- 0.01026 0.01201 0.01253 0.01472 0.01633 Eigenvalues --- 0.01661 0.01779 0.01791 0.01859 0.02010 Eigenvalues --- 0.02212 0.02262 0.03235 0.03545 0.03912 Eigenvalues --- 0.03969 0.06172 0.07016 0.09797 0.11054 Eigenvalues --- 0.11886 0.14040 0.15971 0.15988 0.15999 Eigenvalues --- 0.16000 0.16008 0.16495 0.16574 0.18245 Eigenvalues --- 0.18554 0.21986 0.22483 0.24945 0.24987 Eigenvalues --- 0.28691 0.30120 0.30436 0.30778 0.30979 Eigenvalues --- 0.32332 0.32344 0.32463 0.33057 0.33320 Eigenvalues --- 0.33902 0.34466 0.34470 0.36535 0.36616 Eigenvalues --- 0.36813 0.36957 0.45355 0.49599 0.54378 Eigenvalues --- 0.56428 0.93194 1.00167 RFO step: Lambda=-2.36257639D-03 EMin= 2.30000001D-03 Quartic linear search produced a step of -0.01385. Iteration 1 RMS(Cart)= 0.04716662 RMS(Int)= 0.00168922 Iteration 2 RMS(Cart)= 0.00208237 RMS(Int)= 0.00071676 Iteration 3 RMS(Cart)= 0.00000179 RMS(Int)= 0.00071676 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071676 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05468 -0.00028 0.00015 -0.00533 -0.00518 2.04950 R2 2.53488 0.00097 -0.00020 0.00732 0.00761 2.54249 R3 2.82102 -0.00220 0.00017 -0.01197 -0.01155 2.80947 R4 2.05468 -0.00028 0.00015 -0.00533 -0.00518 2.04950 R5 2.82102 -0.00220 0.00017 -0.01197 -0.01155 2.80947 R6 2.81849 -0.00250 0.00019 -0.01290 -0.01297 2.80552 R7 2.30626 0.00505 -0.00028 0.01357 0.01328 2.31955 R8 2.05383 0.00015 0.00015 -0.00458 -0.00426 2.04957 R9 2.53625 0.00005 -0.00021 0.00721 0.00601 2.54226 R10 5.94692 0.00020 -0.00145 0.03494 0.03362 5.98054 R11 5.67220 -0.00007 -0.00018 0.01894 0.01867 5.69087 R12 2.05383 0.00015 0.00015 -0.00458 -0.00426 2.04957 R13 2.81849 -0.00250 0.00019 -0.01290 -0.01297 2.80552 R14 5.94690 0.00020 -0.00145 0.03494 0.03363 5.98053 R15 5.67217 -0.00007 -0.00018 0.01895 0.01868 5.69085 R16 2.30626 0.00505 -0.00028 0.01357 0.01328 2.31955 R17 2.54831 0.00214 0.00012 0.00000 0.00016 2.54847 R18 2.04877 -0.00029 -0.00028 0.00780 0.00751 2.05629 R19 2.84979 -0.00098 0.00018 -0.00792 -0.00783 2.84196 R20 2.77917 -0.00114 0.00011 -0.00736 -0.00714 2.77203 R21 2.04993 0.00027 -0.00026 0.00852 0.00826 2.05819 R22 2.54831 0.00214 0.00012 0.00000 0.00016 2.54847 R23 2.04993 0.00027 -0.00026 0.00852 0.00826 2.05819 R24 2.04877 -0.00029 -0.00028 0.00780 0.00751 2.05629 R25 2.84979 -0.00098 0.00018 -0.00792 -0.00783 2.84196 R26 2.08486 -0.00248 0.00002 -0.00784 -0.00782 2.07704 R27 2.08007 0.00112 0.00015 -0.00124 -0.00109 2.07898 A1 2.14576 -0.00022 0.00008 -0.00571 -0.00495 2.14082 A2 2.01371 0.00109 -0.00010 0.00770 0.00828 2.02199 A3 2.12368 -0.00087 0.00002 -0.00190 -0.00332 2.12036 A4 2.14576 -0.00022 0.00008 -0.00571 -0.00495 2.14082 A5 2.12368 -0.00087 0.00002 -0.00190 -0.00332 2.12036 A6 2.01371 0.00109 -0.00010 0.00770 0.00828 2.02199 A7 2.03197 0.00158 -0.00006 0.01380 0.00895 2.04092 A8 2.12119 -0.00033 0.00008 -0.00324 -0.00465 2.11654 A9 2.12862 -0.00117 0.00000 -0.00396 -0.00544 2.12317 A10 2.00966 0.00127 -0.00006 0.00836 0.00895 2.01861 A11 2.12395 -0.00061 0.00001 -0.00168 -0.00268 2.12127 A12 2.12678 0.00030 -0.00056 0.01865 0.01838 2.14516 A13 2.14948 -0.00066 0.00004 -0.00647 -0.00618 2.14330 A14 2.14948 -0.00066 0.00004 -0.00647 -0.00618 2.14330 A15 2.12396 -0.00061 0.00001 -0.00168 -0.00268 2.12127 A16 2.00966 0.00127 -0.00006 0.00836 0.00895 2.01861 A17 2.12678 0.00030 -0.00056 0.01865 0.01838 2.14516 A18 2.03197 0.00158 -0.00006 0.01381 0.00895 2.04092 A19 2.12119 -0.00033 0.00008 -0.00324 -0.00465 2.11654 A20 2.12862 -0.00117 0.00000 -0.00396 -0.00544 2.12317 A21 2.22857 -0.00145 0.00026 -0.01681 -0.01653 2.21204 A22 1.89972 0.00030 0.00017 -0.00104 -0.00130 1.89842 A23 2.15388 0.00117 -0.00041 0.01905 0.01868 2.17256 A24 1.90940 -0.00033 -0.00005 0.00057 0.00038 1.90978 A25 2.21334 -0.00082 0.00029 -0.01429 -0.01395 2.19939 A26 2.16044 0.00116 -0.00024 0.01375 0.01356 2.17400 A27 1.90940 -0.00033 -0.00005 0.00057 0.00038 1.90978 A28 2.16044 0.00116 -0.00024 0.01375 0.01356 2.17400 A29 2.21334 -0.00082 0.00029 -0.01429 -0.01395 2.19939 A30 2.22857 -0.00145 0.00026 -0.01681 -0.01653 2.21204 A31 1.89972 0.00030 0.00017 -0.00104 -0.00130 1.89842 A32 2.15388 0.00117 -0.00041 0.01905 0.01868 2.17257 A33 1.80423 0.00012 -0.00020 0.00442 0.00402 1.80826 A34 1.98354 -0.00034 -0.00034 0.00175 0.00146 1.98500 A35 1.93318 -0.00035 0.00018 -0.00544 -0.00516 1.92802 A36 1.98354 -0.00034 -0.00034 0.00175 0.00146 1.98501 A37 1.93317 -0.00035 0.00018 -0.00544 -0.00516 1.92801 A38 1.82919 0.00119 0.00050 0.00228 0.00271 1.83190 A39 0.70935 -0.00011 0.00011 -0.00441 -0.00438 0.70497 A40 1.90695 -0.00036 -0.00040 0.00930 0.00882 1.91577 A41 0.70935 -0.00011 0.00011 -0.00441 -0.00438 0.70497 A42 0.87042 -0.00039 0.00005 -0.00700 -0.00690 0.86352 A43 2.13901 -0.00011 -0.00023 0.00783 0.00747 2.14648 A44 1.90696 -0.00036 -0.00040 0.00931 0.00882 1.91578 A45 2.13903 -0.00011 -0.00023 0.00783 0.00747 2.14650 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13370 -0.00030 0.00003 -0.01413 -0.01397 3.13551 D3 3.13370 0.00030 -0.00003 0.01413 0.01397 -3.13551 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.05955 -0.00104 0.00030 -0.11424 -0.11386 3.10978 D6 0.02604 0.00048 0.00100 0.01664 0.01770 0.04374 D7 0.08938 -0.00131 0.00032 -0.12731 -0.12688 -0.03750 D8 -3.10823 0.00021 0.00103 0.00357 0.00469 -3.10354 D9 -0.08938 0.00131 -0.00032 0.12731 0.12688 0.03750 D10 3.10822 -0.00021 -0.00103 -0.00357 -0.00468 3.10354 D11 3.05955 0.00104 -0.00030 0.11424 0.11386 -3.10978 D12 -0.02604 -0.00048 -0.00100 -0.01664 -0.01770 -0.04374 D13 -3.06652 -0.00081 0.00035 -0.11083 -0.11025 3.10642 D14 0.08939 -0.00130 0.00032 -0.12732 -0.12691 -0.03752 D15 1.74891 -0.00151 -0.00009 -0.11496 -0.11533 1.63358 D16 0.01881 0.00075 0.00106 0.02068 0.02187 0.04069 D17 -3.10847 0.00026 0.00103 0.00419 0.00521 -3.10325 D18 -1.44894 0.00006 0.00062 0.01655 0.01679 -1.43215 D19 3.12611 0.00054 0.00003 0.01795 0.01800 -3.13908 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -3.12612 -0.00054 -0.00003 -0.01795 -0.01800 3.13907 D23 -2.50231 0.00034 -0.00010 -0.00090 0.00004 -2.50227 D24 -0.44434 0.00060 -0.00004 0.00168 0.00260 -0.44174 D25 -0.08939 0.00130 -0.00032 0.12732 0.12692 0.03753 D26 3.10847 -0.00026 -0.00103 -0.00419 -0.00522 3.10325 D27 3.06652 0.00081 -0.00035 0.11083 0.11025 -3.10641 D28 -0.01881 -0.00075 -0.00106 -0.02068 -0.02188 -0.04069 D29 -1.74892 0.00151 0.00009 0.11497 0.11534 -1.63359 D30 1.44894 -0.00006 -0.00062 -0.01655 -0.01680 1.43214 D31 2.50232 -0.00034 0.00010 0.00090 -0.00005 2.50227 D32 0.44438 -0.00060 0.00004 -0.00168 -0.00259 0.44178 D33 -3.13404 -0.00022 -0.00012 0.00151 0.00175 -3.13229 D34 0.01088 -0.00023 -0.00029 -0.00742 -0.00740 0.00348 D35 -0.04001 0.00052 0.00047 0.03019 0.03064 -0.00937 D36 3.10491 0.00050 0.00030 0.02127 0.02149 3.12640 D37 0.06090 -0.00077 -0.00071 -0.04583 -0.04662 0.01429 D38 2.21914 -0.00132 -0.00143 -0.03963 -0.04118 2.17795 D39 -2.01036 -0.00027 -0.00090 -0.03934 -0.04036 -2.05072 D40 -3.12578 -0.00017 -0.00015 -0.01979 -0.01968 3.13773 D41 -0.96755 -0.00071 -0.00087 -0.01360 -0.01425 -0.98179 D42 1.08614 0.00034 -0.00034 -0.01330 -0.01342 1.07272 D43 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D44 -3.13838 -0.00001 -0.00016 -0.00853 -0.00893 3.13587 D45 3.13838 0.00001 0.00016 0.00854 0.00893 -3.13587 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 3.13404 0.00022 0.00012 -0.00151 -0.00176 3.13229 D48 0.04002 -0.00052 -0.00047 -0.03020 -0.03065 0.00937 D49 -0.01088 0.00023 0.00029 0.00742 0.00740 -0.00348 D50 -3.10491 -0.00050 -0.00030 -0.02127 -0.02149 -3.12640 D51 -0.06091 0.00077 0.00071 0.04583 0.04662 -0.01429 D52 -2.21914 0.00132 0.00143 0.03964 0.04119 -2.17795 D53 2.01036 0.00027 0.00090 0.03935 0.04036 2.05072 D54 3.12578 0.00017 0.00015 0.01979 0.01968 -3.13773 D55 0.96755 0.00071 0.00087 0.01360 0.01425 0.98180 D56 -1.08614 -0.00034 0.00034 0.01331 0.01342 -1.07272 D57 -1.25646 0.00020 0.00035 -0.00422 -0.00367 -1.26013 D58 -1.55244 0.00045 0.00041 -0.00271 -0.00218 -1.55463 D59 -0.80076 0.00014 0.00036 -0.00412 -0.00374 -0.80450 D60 -0.50478 -0.00011 0.00030 -0.00563 -0.00523 -0.51001 D61 0.80073 -0.00014 -0.00036 0.00413 0.00375 0.80448 D62 0.50474 0.00011 -0.00030 0.00564 0.00524 0.50998 D63 1.25643 -0.00020 -0.00035 0.00423 0.00368 1.26011 D64 1.55241 -0.00045 -0.00041 0.00272 0.00219 1.55460 D65 2.91373 0.00003 -0.00001 -0.00005 0.00004 2.91377 D66 2.61774 0.00028 0.00005 0.00147 0.00153 2.61927 D67 -2.91376 -0.00003 0.00001 0.00006 -0.00003 -2.91379 D68 -2.61778 -0.00028 -0.00005 -0.00146 -0.00152 -2.61930 Item Value Threshold Converged? Maximum Force 0.005053 0.000450 NO RMS Force 0.001041 0.000300 NO Maximum Displacement 0.234359 0.001800 NO RMS Displacement 0.047082 0.001200 NO Predicted change in Energy=-1.395989D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.051818 0.674049 0.557145 2 1 0 -2.548096 1.259666 1.323306 3 6 0 -2.052673 -0.671378 0.557194 4 1 0 -2.549695 -1.256308 1.323398 5 6 0 -1.370049 -1.448384 -0.510790 6 6 0 -0.646502 -0.672287 -1.549172 7 1 0 -0.127802 -1.260204 -2.298591 8 6 0 -0.645647 0.673017 -1.549221 9 1 0 -0.126198 1.260219 -2.298682 10 6 0 -1.368208 1.450109 -0.510897 11 8 0 -1.339523 -2.675197 -0.485618 12 8 0 -1.336122 2.676884 -0.485814 13 6 0 2.253069 1.180473 0.479896 14 6 0 1.580326 0.732479 1.559443 15 6 0 1.579389 -0.734418 1.559473 16 6 0 2.251560 -1.183316 0.479945 17 1 0 2.431889 2.219129 0.209213 18 1 0 1.110848 1.350648 2.323447 19 1 0 1.109123 -1.351955 2.323503 20 1 0 2.429054 -2.222210 0.209307 21 6 0 2.755283 -0.001759 -0.302298 22 1 0 2.440294 -0.001577 -1.355320 23 1 0 3.854954 -0.002463 -0.334811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084547 0.000000 3 C 1.345428 2.135721 0.000000 4 H 2.135721 2.515975 1.084547 0.000000 5 C 2.471845 3.476383 1.486709 2.189224 0.000000 6 C 2.867770 3.949637 2.532606 3.494979 1.484616 7 H 3.949481 5.032465 3.493902 4.357107 2.185136 8 C 2.532606 3.494979 2.867770 3.949637 2.470514 9 H 3.493902 4.357107 3.949480 5.032465 3.475666 10 C 1.486709 2.189225 2.471845 3.476383 2.898494 11 O 3.579409 4.496221 2.368825 2.598134 1.227451 12 O 2.368825 2.598135 3.579409 4.496222 4.125484 13 C 4.335260 4.875325 4.687722 5.451233 4.584685 14 C 3.768353 4.168640 4.021691 4.589997 4.212689 15 C 4.021704 4.590020 3.768343 4.168625 3.673544 16 C 4.687731 5.451249 4.335258 4.875324 3.764023 17 H 4.755202 5.192496 5.346720 6.175455 5.331396 18 H 3.685114 3.794263 4.149230 4.603900 4.692796 19 H 4.149248 4.603934 3.685103 3.794247 3.766804 20 H 5.346730 6.175474 4.755206 5.192505 3.943416 21 C 4.929866 5.688551 4.929864 5.688548 4.376593 22 H 4.928799 5.800846 4.928803 5.800851 4.162355 23 H 6.011922 6.733600 6.011919 6.733596 5.424234 6 7 8 9 10 6 C 0.000000 7 H 1.084585 0.000000 8 C 1.345304 2.137068 0.000000 9 H 2.137068 2.520423 1.084585 0.000000 10 C 2.470514 3.475666 1.484616 2.185136 0.000000 11 O 2.371302 2.599489 3.580957 4.499651 4.125484 12 O 3.580957 4.499651 2.371302 2.599489 1.227451 13 C 3.994665 4.398345 3.574546 3.658929 3.764043 14 C 4.073772 4.666146 3.823910 4.251571 3.673575 15 C 3.823889 4.251542 4.073774 4.666150 4.212709 16 C 3.574525 3.658898 3.994658 4.398336 4.584693 17 H 4.574789 4.994683 3.867011 3.708484 3.943436 18 H 4.709323 5.451058 4.306044 4.785659 3.766844 19 H 4.306017 4.785619 4.709322 5.451060 4.692819 20 H 3.866983 3.708439 4.574773 4.994660 5.331400 21 C 3.684623 3.725728 3.684625 3.725731 4.376598 22 H 3.164765 3.011481 3.164760 3.011468 4.162347 23 H 4.710249 4.615267 4.710252 4.615271 5.424241 11 12 13 14 15 11 O 0.000000 12 O 5.352083 0.000000 13 C 5.357717 4.006761 0.000000 14 C 4.931537 4.058258 1.348593 0.000000 15 C 4.058210 4.931570 2.299161 1.466898 0.000000 16 C 4.006732 5.357732 2.363789 2.299161 1.348593 17 H 6.217778 3.858822 1.088141 2.181377 3.357588 18 H 5.486583 3.954556 2.175387 1.089148 2.269513 19 H 3.954491 5.486623 3.334770 2.269512 1.089148 20 H 3.858794 6.217787 3.417959 3.357588 2.181377 21 C 4.893702 4.893710 1.503901 2.320713 2.320713 22 H 4.710801 4.710787 2.190962 3.126376 3.126377 23 H 5.843701 5.843712 2.151539 3.049962 3.049962 16 17 18 19 20 16 C 0.000000 17 H 3.417959 0.000000 18 H 3.334770 2.639960 0.000000 19 H 2.175386 4.355751 2.702604 0.000000 20 H 1.088141 4.441340 4.355751 2.639960 0.000000 21 C 1.503901 2.301862 3.380489 3.380488 2.301862 22 H 2.190965 2.716500 4.138752 4.138753 2.716505 23 H 2.151537 2.693798 4.053068 4.053067 2.693795 21 22 23 21 C 0.000000 22 H 1.099125 0.000000 23 H 1.100151 1.744334 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 1.860165 0.672698 -1.047764 2 1 0 2.160599 1.257968 -1.909995 3 6 0 1.860148 -0.672729 -1.047764 4 1 0 2.160567 -1.258007 -1.909994 5 6 0 1.450282 -1.449257 0.151952 6 6 0 0.994596 -0.672656 1.332345 7 1 0 0.668404 -1.260211 2.183639 8 6 0 0.994613 0.672649 1.332344 9 1 0 0.668433 1.260213 2.183637 10 6 0 1.450319 1.449237 0.151951 11 8 0 1.413888 -2.676050 0.134982 12 8 0 1.413955 2.676032 0.134979 13 6 0 -2.302829 1.181914 0.049807 14 6 0 -1.906069 0.733448 -1.158566 15 6 0 -1.906077 -0.733450 -1.158543 16 6 0 -2.302843 -1.181875 0.049842 17 1 0 -2.411584 2.220694 0.355025 18 1 0 -1.631136 1.351286 -2.012340 19 1 0 -1.631152 -1.351318 -2.012299 20 1 0 -2.411612 -2.220646 0.355091 21 6 0 -2.605592 0.000034 0.929132 22 1 0 -2.049473 0.000048 1.877186 23 1 0 -3.666061 0.000043 1.221942 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9897076 0.7167329 0.5435346 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 727.5487786415 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= 5.85D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Trans_states_complab\reactants_B3LYP_fromIRC_E_MOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000002 -0.004339 0.000004 Ang= 0.50 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) = -575.553810672 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0095 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 -0.002445842 -0.002763069 -0.002920893 2 1 -0.000261263 0.000740710 0.001228716 3 6 -0.002442209 0.002765956 -0.002920967 4 1 -0.000262159 -0.000740243 0.001228757 5 6 0.007985083 -0.001956012 0.006566737 6 6 -0.003107982 0.001470005 -0.001467769 7 1 0.000823604 -0.000425396 -0.000889353 8 6 -0.003109889 -0.001466118 -0.001467700 9 1 0.000824063 0.000424339 -0.000889528 10 6 0.007988013 0.001946417 0.006566923 11 8 -0.003230363 0.003088766 -0.002544666 12 8 -0.003234379 -0.003085076 -0.002544517 13 6 -0.000794121 0.003016229 -0.002484905 14 6 -0.002745225 0.001858095 0.004384049 15 6 -0.002747397 -0.001854317 0.004384615 16 6 -0.000798124 -0.003015387 -0.002485269 17 1 -0.000386996 -0.003083725 0.000285202 18 1 0.001232967 -0.001807428 -0.001629728 19 1 0.001235246 0.001805753 -0.001629812 20 1 -0.000383110 0.003084323 0.000285073 21 6 0.005805171 -0.000003741 -0.001458508 22 1 -0.001784866 0.000000948 0.000644122 23 1 0.001839776 -0.000001030 -0.000240579 ------------------------------------------------------------------- Cartesian Forces: Max 0.007988013 RMS 0.002754711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003219918 RMS 0.001060848 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.73D-05 DEPred=-1.40D-03 R= 1.95D-02 Trust test= 1.95D-02 RLast= 4.11D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00578 0.00790 0.00921 0.00975 Eigenvalues --- 0.01129 0.01230 0.01456 0.01496 0.01653 Eigenvalues --- 0.01692 0.01784 0.01837 0.02003 0.02189 Eigenvalues --- 0.02256 0.02812 0.03237 0.03524 0.03909 Eigenvalues --- 0.04216 0.05762 0.06989 0.09857 0.10968 Eigenvalues --- 0.11333 0.12744 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16010 0.16447 0.16529 0.18263 Eigenvalues --- 0.18473 0.21999 0.22506 0.24901 0.24950 Eigenvalues --- 0.28481 0.29937 0.30131 0.30731 0.31003 Eigenvalues --- 0.32344 0.32352 0.32481 0.33110 0.33312 Eigenvalues --- 0.33935 0.34466 0.34550 0.36616 0.36667 Eigenvalues --- 0.36813 0.37945 0.45507 0.49600 0.54761 Eigenvalues --- 0.56942 0.90588 1.00167 RFO step: Lambda=-8.03665654D-04 EMin= 2.30000001D-03 Quartic linear search produced a step of -0.49440. Iteration 1 RMS(Cart)= 0.02340835 RMS(Int)= 0.00083930 Iteration 2 RMS(Cart)= 0.00074449 RMS(Int)= 0.00040439 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00040439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04950 0.00139 0.00256 -0.00151 0.00105 2.05055 R2 2.54249 -0.00239 -0.00376 0.00287 -0.00130 2.54119 R3 2.80947 -0.00016 0.00571 -0.00922 -0.00373 2.80575 R4 2.04950 0.00139 0.00256 -0.00151 0.00105 2.05055 R5 2.80947 -0.00016 0.00571 -0.00922 -0.00373 2.80575 R6 2.80552 0.00023 0.00641 -0.00922 -0.00260 2.80292 R7 2.31955 -0.00322 -0.00657 0.00792 0.00135 2.32090 R8 2.04957 0.00129 0.00211 -0.00094 0.00103 2.05059 R9 2.54226 -0.00180 -0.00297 0.00287 0.00070 2.54296 R10 5.98054 0.00030 -0.01662 0.03013 0.01341 5.99395 R11 5.69087 -0.00009 -0.00923 0.01906 0.00989 5.70077 R12 2.04957 0.00129 0.00211 -0.00094 0.00103 2.05059 R13 2.80552 0.00023 0.00641 -0.00922 -0.00260 2.80292 R14 5.98053 0.00030 -0.01663 0.03013 0.01341 5.99394 R15 5.69085 -0.00009 -0.00923 0.01907 0.00990 5.70075 R16 2.31955 -0.00322 -0.00657 0.00792 0.00135 2.32090 R17 2.54847 0.00310 -0.00008 0.00352 0.00341 2.55188 R18 2.05629 -0.00308 -0.00371 0.00057 -0.00314 2.05315 R19 2.84196 0.00081 0.00387 -0.00376 0.00018 2.84214 R20 2.77203 0.00046 0.00353 -0.00524 -0.00179 2.77024 R21 2.05819 -0.00270 -0.00409 0.00183 -0.00225 2.05594 R22 2.54847 0.00310 -0.00008 0.00352 0.00341 2.55188 R23 2.05819 -0.00270 -0.00409 0.00183 -0.00225 2.05594 R24 2.05629 -0.00308 -0.00371 0.00057 -0.00314 2.05315 R25 2.84196 0.00081 0.00387 -0.00376 0.00018 2.84214 R26 2.07704 0.00008 0.00386 -0.00635 -0.00249 2.07456 R27 2.07898 0.00185 0.00054 0.00270 0.00324 2.08223 A1 2.14082 0.00011 0.00245 -0.00255 -0.00066 2.14015 A2 2.02199 0.00014 -0.00409 0.00762 0.00297 2.02496 A3 2.12036 -0.00025 0.00164 -0.00509 -0.00230 2.11806 A4 2.14082 0.00011 0.00245 -0.00255 -0.00066 2.14015 A5 2.12036 -0.00025 0.00164 -0.00509 -0.00230 2.11806 A6 2.02199 0.00014 -0.00409 0.00762 0.00297 2.02496 A7 2.04092 0.00076 -0.00443 0.00919 0.00588 2.04680 A8 2.11654 0.00005 0.00230 -0.00171 -0.00098 2.11556 A9 2.12317 -0.00060 0.00269 -0.00415 -0.00301 2.12016 A10 2.01861 0.00048 -0.00442 0.00954 0.00458 2.02319 A11 2.12127 -0.00046 0.00132 -0.00509 -0.00296 2.11831 A12 2.14516 0.00000 -0.00909 0.01267 0.00333 2.14849 A13 2.14330 -0.00002 0.00305 -0.00447 -0.00163 2.14167 A14 2.14330 -0.00002 0.00305 -0.00447 -0.00163 2.14167 A15 2.12127 -0.00046 0.00133 -0.00509 -0.00296 2.11831 A16 2.01861 0.00048 -0.00442 0.00954 0.00458 2.02319 A17 2.14516 0.00000 -0.00909 0.01267 0.00333 2.14849 A18 2.04092 0.00076 -0.00443 0.00919 0.00588 2.04680 A19 2.11654 0.00005 0.00230 -0.00171 -0.00098 2.11556 A20 2.12317 -0.00060 0.00269 -0.00415 -0.00301 2.12016 A21 2.21204 0.00014 0.00817 -0.01243 -0.00430 2.20774 A22 1.89842 0.00075 0.00064 0.00252 0.00341 1.90183 A23 2.17256 -0.00088 -0.00924 0.01029 0.00100 2.17357 A24 1.90978 -0.00047 -0.00019 -0.00132 -0.00144 1.90834 A25 2.19939 0.00058 0.00690 -0.00836 -0.00148 2.19791 A26 2.17400 -0.00011 -0.00670 0.00964 0.00292 2.17692 A27 1.90978 -0.00047 -0.00019 -0.00132 -0.00144 1.90834 A28 2.17400 -0.00011 -0.00670 0.00964 0.00292 2.17692 A29 2.19939 0.00058 0.00690 -0.00836 -0.00148 2.19791 A30 2.21204 0.00014 0.00817 -0.01243 -0.00430 2.20774 A31 1.89842 0.00075 0.00064 0.00252 0.00341 1.90183 A32 2.17257 -0.00088 -0.00924 0.01029 0.00100 2.17357 A33 1.80826 -0.00057 -0.00199 -0.00189 -0.00384 1.80441 A34 1.98500 -0.00043 -0.00072 -0.00802 -0.00887 1.97613 A35 1.92802 0.00059 0.00255 0.00353 0.00606 1.93407 A36 1.98501 -0.00043 -0.00072 -0.00803 -0.00888 1.97613 A37 1.92801 0.00059 0.00255 0.00353 0.00606 1.93407 A38 1.83190 0.00030 -0.00134 0.01102 0.00977 1.84167 A39 0.70497 -0.00012 0.00216 -0.00379 -0.00155 0.70341 A40 1.91577 -0.00008 -0.00436 0.00539 0.00109 1.91686 A41 0.70497 -0.00012 0.00216 -0.00379 -0.00155 0.70341 A42 0.86352 -0.00008 0.00341 -0.00571 -0.00233 0.86119 A43 2.14648 0.00008 -0.00369 0.00463 0.00104 2.14752 A44 1.91578 -0.00008 -0.00436 0.00539 0.00109 1.91687 A45 2.14650 0.00008 -0.00369 0.00463 0.00104 2.14754 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13551 0.00030 0.00691 -0.00432 0.00248 3.13799 D3 -3.13551 -0.00030 -0.00691 0.00432 -0.00248 -3.13799 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.10978 0.00124 0.05629 -0.02546 0.03082 3.14060 D6 0.04374 -0.00175 -0.00875 -0.07443 -0.08328 -0.03954 D7 -0.03750 0.00152 0.06273 -0.02953 0.03313 -0.00437 D8 -3.10354 -0.00148 -0.00232 -0.07850 -0.08097 3.09868 D9 0.03750 -0.00152 -0.06273 0.02953 -0.03313 0.00437 D10 3.10354 0.00148 0.00231 0.07850 0.08097 -3.09868 D11 -3.10978 -0.00124 -0.05629 0.02546 -0.03082 -3.14060 D12 -0.04374 0.00175 0.00875 0.07443 0.08328 0.03954 D13 3.10642 0.00146 0.05451 -0.01798 0.03637 -3.14040 D14 -0.03752 0.00153 0.06275 -0.02955 0.03315 -0.00437 D15 1.63358 0.00142 0.05702 -0.02336 0.03388 1.66746 D16 0.04069 -0.00158 -0.01081 -0.06727 -0.07814 -0.03746 D17 -3.10325 -0.00151 -0.00258 -0.07883 -0.08136 3.09857 D18 -1.43215 -0.00161 -0.00830 -0.07265 -0.08063 -1.51278 D19 -3.13908 -0.00007 -0.00890 0.01239 0.00343 -3.13564 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.13907 0.00007 0.00890 -0.01239 -0.00343 3.13564 D23 -2.50227 0.00013 -0.00002 0.00315 0.00227 -2.50000 D24 -0.44174 0.00037 -0.00129 0.00505 0.00299 -0.43874 D25 0.03753 -0.00153 -0.06275 0.02955 -0.03315 0.00437 D26 3.10325 0.00151 0.00258 0.07883 0.08136 -3.09857 D27 -3.10641 -0.00146 -0.05451 0.01798 -0.03637 3.14040 D28 -0.04069 0.00158 0.01082 0.06726 0.07814 0.03746 D29 -1.63359 -0.00142 -0.05702 0.02336 -0.03388 -1.66747 D30 1.43214 0.00161 0.00830 0.07265 0.08063 1.51277 D31 2.50227 -0.00013 0.00002 -0.00315 -0.00227 2.50000 D32 0.44178 -0.00037 0.00128 -0.00505 -0.00299 0.43879 D33 -3.13229 -0.00029 -0.00087 -0.00282 -0.00385 -3.13613 D34 0.00348 -0.00014 0.00366 -0.00859 -0.00506 -0.00158 D35 -0.00937 -0.00049 -0.01515 0.01942 0.00428 -0.00509 D36 3.12640 -0.00034 -0.01063 0.01366 0.00307 3.12947 D37 0.01429 0.00074 0.02305 -0.02963 -0.00655 0.00774 D38 2.17795 -0.00044 0.02036 -0.04562 -0.02519 2.15276 D39 -2.05072 0.00008 0.01995 -0.03439 -0.01439 -2.06511 D40 3.13773 0.00056 0.00973 -0.00830 0.00131 3.13904 D41 -0.98179 -0.00062 0.00704 -0.02429 -0.01733 -0.99912 D42 1.07272 -0.00010 0.00664 -0.01306 -0.00653 1.06620 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 3.13587 0.00015 0.00441 -0.00573 -0.00122 3.13466 D45 -3.13587 -0.00015 -0.00442 0.00574 0.00122 -3.13466 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 3.13229 0.00029 0.00087 0.00282 0.00385 3.13613 D48 0.00937 0.00049 0.01516 -0.01942 -0.00428 0.00508 D49 -0.00348 0.00014 -0.00366 0.00859 0.00506 0.00158 D50 -3.12640 0.00034 0.01063 -0.01366 -0.00307 -3.12947 D51 -0.01429 -0.00074 -0.02305 0.02963 0.00655 -0.00774 D52 -2.17795 0.00044 -0.02036 0.04562 0.02519 -2.15276 D53 2.05072 -0.00008 -0.01995 0.03439 0.01439 2.06511 D54 -3.13773 -0.00056 -0.00973 0.00831 -0.00131 -3.13904 D55 0.98180 0.00062 -0.00704 0.02429 0.01733 0.99912 D56 -1.07272 0.00010 -0.00664 0.01306 0.00653 -1.06619 D57 -1.26013 0.00087 0.00182 0.00761 0.00926 -1.25087 D58 -1.55463 0.00071 0.00108 0.00899 0.00997 -1.54466 D59 -0.80450 0.00051 0.00185 0.00670 0.00854 -0.79596 D60 -0.51001 0.00067 0.00259 0.00532 0.00783 -0.50218 D61 0.80448 -0.00051 -0.00185 -0.00669 -0.00853 0.79595 D62 0.50998 -0.00067 -0.00259 -0.00531 -0.00783 0.50216 D63 1.26011 -0.00087 -0.00182 -0.00760 -0.00926 1.25085 D64 1.55460 -0.00071 -0.00108 -0.00898 -0.00996 1.54464 D65 2.91377 0.00018 -0.00002 0.00046 0.00037 2.91413 D66 2.61927 0.00002 -0.00076 0.00184 0.00107 2.62034 D67 -2.91379 -0.00018 0.00001 -0.00045 -0.00036 -2.91415 D68 -2.61930 -0.00002 0.00075 -0.00183 -0.00106 -2.62036 Item Value Threshold Converged? Maximum Force 0.003220 0.000450 NO RMS Force 0.001061 0.000300 NO Maximum Displacement 0.102338 0.001800 NO RMS Displacement 0.023223 0.001200 NO Predicted change in Energy=-1.001030D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.068549 0.673718 0.564096 2 1 0 -2.586752 1.259045 1.316630 3 6 0 -2.069404 -0.671023 0.564146 4 1 0 -2.588351 -1.255634 1.316723 5 6 0 -1.354241 -1.444109 -0.482432 6 6 0 -0.634174 -0.672481 -1.524591 7 1 0 -0.120231 -1.259205 -2.278992 8 6 0 -0.633318 0.673196 -1.524641 9 1 0 -0.118629 1.259209 -2.279085 10 6 0 -1.352404 1.445816 -0.482540 11 8 0 -1.393675 -2.671423 -0.505698 12 8 0 -1.390277 2.673178 -0.505897 13 6 0 2.273601 1.178745 0.473464 14 6 0 1.581387 0.732002 1.543434 15 6 0 1.580451 -0.733946 1.543463 16 6 0 2.272097 -1.181615 0.473512 17 1 0 2.452286 2.216757 0.206937 18 1 0 1.101448 1.352113 2.297602 19 1 0 1.099724 -1.353414 2.297657 20 1 0 2.449461 -2.219865 0.207029 21 6 0 2.785171 -0.001777 -0.305421 22 1 0 2.461247 -0.001591 -1.354353 23 1 0 3.886586 -0.002481 -0.336988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085103 0.000000 3 C 1.344741 2.135191 0.000000 4 H 2.135191 2.514679 1.085103 0.000000 5 C 2.467924 3.473146 1.484738 2.189865 0.000000 6 C 2.869198 3.951694 2.534307 3.497419 1.483240 7 H 3.951618 5.035256 3.496951 4.361284 2.187372 8 C 2.534307 3.497419 2.869198 3.951694 2.467571 9 H 3.496951 4.361284 3.951618 5.035256 3.473130 10 C 1.484738 2.189865 2.467924 3.473146 2.889925 11 O 3.576295 4.493650 2.367019 2.598640 1.228168 12 O 2.367019 2.598640 3.576295 4.493650 4.117511 13 C 4.372360 4.933599 4.721393 5.502350 4.577590 14 C 3.779488 4.207445 4.031843 4.624803 4.178218 15 C 4.031858 4.624830 3.779479 4.207432 3.636070 16 C 4.721405 5.502370 4.372361 4.933602 3.759396 17 H 4.790249 5.247908 5.377039 6.220703 5.326051 18 H 3.676159 3.817564 4.141528 4.623536 4.645197 19 H 4.141551 4.623576 3.676151 3.817549 3.709321 20 H 5.377056 6.220729 4.790259 5.247924 3.942753 21 C 4.977043 5.751372 4.977041 5.751369 4.387071 22 H 4.965435 5.848559 4.965438 5.848565 4.171218 23 H 6.060762 6.799265 6.060760 6.799262 5.437437 6 7 8 9 10 6 C 0.000000 7 H 1.085128 0.000000 8 C 1.345677 2.136931 0.000000 9 H 2.136932 2.518415 1.085128 0.000000 10 C 2.467571 3.473129 1.483240 2.187372 0.000000 11 O 2.368703 2.600113 3.578109 4.496722 4.117511 12 O 3.578109 4.496722 2.368702 2.600113 1.228168 13 C 3.984271 4.387487 3.563451 3.647707 3.759412 14 C 4.036590 4.633718 3.784371 4.216593 3.636101 15 C 3.784349 4.216560 4.036593 4.633726 4.178240 16 C 3.563431 3.647675 3.984266 4.387480 4.577601 17 H 4.568602 4.987985 3.860298 3.702271 3.942765 18 H 4.660529 5.408946 4.252045 4.737435 3.709361 19 H 4.252017 4.737391 4.660530 5.408951 4.645225 20 H 3.860273 3.702227 4.568589 4.987966 5.326058 21 C 3.691631 3.730613 3.691633 3.730616 4.387075 22 H 3.171862 3.016717 3.171856 3.016705 4.171209 23 H 4.721925 4.626589 4.721927 4.626592 5.437442 11 12 13 14 15 11 O 0.000000 12 O 5.344602 0.000000 13 C 5.406612 4.076331 0.000000 14 C 4.963188 4.098622 1.350398 0.000000 15 C 4.098573 4.963224 2.298639 1.465948 0.000000 16 C 4.076305 5.406630 2.360360 2.298639 1.350398 17 H 6.260476 3.934685 1.086478 2.179263 3.354556 18 H 5.502088 3.976621 2.175196 1.087956 2.269320 19 H 3.976554 5.502132 3.334291 2.269320 1.087956 20 H 3.934663 6.260488 3.413570 3.354556 2.179263 21 C 4.962849 4.962856 1.503994 2.325036 2.325036 22 H 4.765358 4.765344 2.183877 3.116004 3.116004 23 H 5.918857 5.918865 2.157278 3.064212 3.064212 16 17 18 19 20 16 C 0.000000 17 H 3.413570 0.000000 18 H 3.334291 2.635005 0.000000 19 H 2.175195 4.352776 2.705528 0.000000 20 H 1.086478 4.436622 4.352776 2.635005 0.000000 21 C 1.503994 2.301134 3.382849 3.382849 2.301134 22 H 2.183878 2.712706 4.125329 4.125330 2.712709 23 H 2.157277 2.697793 4.066077 4.066076 2.697791 21 22 23 21 C 0.000000 22 H 1.097809 0.000000 23 H 1.101868 1.751178 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 1.884711 0.672355 -1.034158 2 1 0 2.220021 1.257319 -1.884353 3 6 0 1.884694 -0.672386 -1.034157 4 1 0 2.219989 -1.257360 -1.884351 5 6 0 1.423771 -1.444972 0.146990 6 6 0 0.958036 -0.672841 1.324660 7 1 0 0.627297 -1.259205 2.175713 8 6 0 0.958053 0.672836 1.324659 9 1 0 0.627328 1.259209 2.175711 10 6 0 1.423808 1.444953 0.146988 11 8 0 1.466673 -2.672311 0.160975 12 8 0 1.466741 2.672291 0.160972 13 6 0 -2.324575 1.180200 0.034266 14 6 0 -1.892050 0.732971 -1.164268 15 6 0 -1.892060 -0.732977 -1.164243 16 6 0 -2.324593 -1.180160 0.034305 17 1 0 -2.437834 2.218337 0.334063 18 1 0 -1.594364 1.352744 -2.007424 19 1 0 -1.594384 -1.352784 -2.007379 20 1 0 -2.437869 -2.218286 0.334136 21 6 0 -2.647847 0.000037 0.908742 22 1 0 -2.095492 0.000050 1.857473 23 1 0 -3.713704 0.000049 1.188134 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9949727 0.7099923 0.5393348 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 727.1023539152 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\reactants_B3LYP_fromIRC_E_MOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000000 0.005017 0.000000 Ang= 0.57 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) = -575.554589528 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0095 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 0.001268334 -0.002727749 0.000423768 2 1 -0.000637105 0.000740945 0.000362599 3 6 0.001271816 0.002726132 0.000423619 4 1 -0.000638039 -0.000740076 0.000362649 5 6 -0.002508752 -0.004696300 -0.001531079 6 6 0.000829865 0.002678858 0.000766427 7 1 -0.000020850 -0.000551654 -0.000692297 8 6 0.000826441 -0.002679877 0.000766566 9 1 -0.000020233 0.000551595 -0.000692281 10 6 -0.002502639 0.004699664 -0.001531367 11 8 0.000963672 0.003427086 0.000608707 12 8 0.000959303 -0.003428522 0.000608999 13 6 -0.001897196 0.002456547 -0.000940425 14 6 -0.001245026 0.002024548 0.002331442 15 6 -0.001247291 -0.002022895 0.002331963 16 6 -0.001900478 -0.002454131 -0.000940589 17 1 0.000061743 -0.001991273 -0.000111401 18 1 0.000859010 -0.001476235 -0.001043430 19 1 0.000860871 0.001475093 -0.001043499 20 1 0.000064205 0.001991247 -0.000111497 21 6 0.005468784 -0.000003472 0.000663366 22 1 -0.001149381 0.000000608 -0.000496567 23 1 0.000332946 -0.000000140 -0.000515674 ------------------------------------------------------------------- Cartesian Forces: Max 0.005468784 RMS 0.001777706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003467436 RMS 0.000692979 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 Update second derivatives using D2CorX and points 2 3 4 DE= -7.79D-04 DEPred=-1.00D-03 R= 7.78D-01 TightC=F SS= 1.41D+00 RLast= 2.85D-01 DXNew= 4.2426D-01 8.5541D-01 Trust test= 7.78D-01 RLast= 2.85D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00619 0.00783 0.00973 0.01010 Eigenvalues --- 0.01137 0.01227 0.01457 0.01647 0.01671 Eigenvalues --- 0.01709 0.01786 0.01833 0.02000 0.02199 Eigenvalues --- 0.02254 0.03229 0.03469 0.03513 0.03782 Eigenvalues --- 0.03881 0.05865 0.06960 0.09764 0.10941 Eigenvalues --- 0.11681 0.13742 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16014 0.16266 0.16513 0.18079 Eigenvalues --- 0.18431 0.22000 0.22519 0.24975 0.24996 Eigenvalues --- 0.28815 0.30126 0.30533 0.30867 0.30996 Eigenvalues --- 0.32232 0.32358 0.32486 0.32986 0.33528 Eigenvalues --- 0.33923 0.34423 0.34466 0.36366 0.36616 Eigenvalues --- 0.36741 0.36813 0.45408 0.49590 0.53363 Eigenvalues --- 0.56373 0.92983 1.00167 RFO step: Lambda=-3.20782191D-04 EMin= 2.30000001D-03 Quartic linear search produced a step of -0.16934. Iteration 1 RMS(Cart)= 0.01486178 RMS(Int)= 0.00009659 Iteration 2 RMS(Cart)= 0.00012590 RMS(Int)= 0.00006556 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05055 0.00096 -0.00018 0.00313 0.00295 2.05350 R2 2.54119 -0.00145 0.00022 -0.00317 -0.00292 2.53827 R3 2.80575 0.00053 0.00063 0.00121 0.00186 2.80760 R4 2.05055 0.00096 -0.00018 0.00313 0.00295 2.05350 R5 2.80575 0.00053 0.00063 0.00121 0.00186 2.80760 R6 2.80292 0.00073 0.00044 0.00195 0.00237 2.80529 R7 2.32090 -0.00347 -0.00023 -0.00372 -0.00395 2.31696 R8 2.05059 0.00074 -0.00017 0.00284 0.00268 2.05328 R9 2.54296 -0.00123 -0.00012 -0.00259 -0.00277 2.54019 R10 5.99395 -0.00014 -0.00227 0.00073 -0.00155 5.99241 R11 5.70077 0.00024 -0.00168 0.01449 0.01282 5.71359 R12 2.05059 0.00074 -0.00017 0.00284 0.00268 2.05328 R13 2.80292 0.00073 0.00044 0.00195 0.00237 2.80529 R14 5.99394 -0.00014 -0.00227 0.00073 -0.00155 5.99239 R15 5.70075 0.00024 -0.00168 0.01449 0.01282 5.71357 R16 2.32090 -0.00347 -0.00023 -0.00372 -0.00395 2.31696 R17 2.55188 0.00133 -0.00058 0.00324 0.00266 2.55454 R18 2.05315 -0.00186 0.00053 -0.00606 -0.00553 2.04761 R19 2.84214 0.00097 -0.00003 0.00370 0.00367 2.84581 R20 2.77024 0.00089 0.00030 0.00152 0.00182 2.77206 R21 2.05594 -0.00194 0.00038 -0.00587 -0.00549 2.05045 R22 2.55188 0.00133 -0.00058 0.00324 0.00266 2.55455 R23 2.05594 -0.00194 0.00038 -0.00587 -0.00549 2.05045 R24 2.05315 -0.00186 0.00053 -0.00606 -0.00553 2.04761 R25 2.84214 0.00097 -0.00003 0.00370 0.00367 2.84581 R26 2.07456 0.00099 0.00042 0.00177 0.00219 2.07675 R27 2.08223 0.00035 -0.00055 0.00249 0.00194 2.08417 A1 2.14015 0.00020 0.00011 0.00118 0.00132 2.14148 A2 2.02496 -0.00035 -0.00050 -0.00129 -0.00175 2.02321 A3 2.11806 0.00015 0.00039 0.00009 0.00039 2.11846 A4 2.14015 0.00020 0.00011 0.00118 0.00132 2.14148 A5 2.11806 0.00015 0.00039 0.00009 0.00039 2.11846 A6 2.02496 -0.00035 -0.00050 -0.00129 -0.00175 2.02321 A7 2.04680 -0.00022 -0.00100 0.00007 -0.00081 2.04599 A8 2.11556 0.00016 0.00017 0.00060 0.00109 2.11664 A9 2.12016 0.00009 0.00051 -0.00056 0.00027 2.12043 A10 2.02319 -0.00018 -0.00078 -0.00016 -0.00090 2.02229 A11 2.11831 0.00007 0.00050 -0.00019 0.00025 2.11856 A12 2.14849 -0.00014 -0.00056 -0.00232 -0.00286 2.14563 A13 2.14167 0.00011 0.00028 0.00032 0.00060 2.14228 A14 2.14167 0.00011 0.00028 0.00032 0.00060 2.14228 A15 2.11831 0.00007 0.00050 -0.00019 0.00025 2.11856 A16 2.02319 -0.00018 -0.00078 -0.00016 -0.00090 2.02229 A17 2.14849 -0.00014 -0.00056 -0.00232 -0.00286 2.14563 A18 2.04680 -0.00022 -0.00100 0.00007 -0.00081 2.04599 A19 2.11556 0.00016 0.00017 0.00060 0.00109 2.11664 A20 2.12016 0.00009 0.00051 -0.00056 0.00027 2.12043 A21 2.20774 0.00062 0.00073 0.00255 0.00327 2.21101 A22 1.90183 0.00022 -0.00058 0.00346 0.00277 1.90460 A23 2.17357 -0.00084 -0.00017 -0.00615 -0.00632 2.16725 A24 1.90834 -0.00013 0.00024 -0.00126 -0.00109 1.90725 A25 2.19791 0.00052 0.00025 0.00355 0.00383 2.20174 A26 2.17692 -0.00040 -0.00049 -0.00225 -0.00272 2.17420 A27 1.90834 -0.00013 0.00024 -0.00126 -0.00109 1.90725 A28 2.17692 -0.00040 -0.00049 -0.00225 -0.00272 2.17420 A29 2.19791 0.00052 0.00025 0.00355 0.00383 2.20174 A30 2.20774 0.00062 0.00073 0.00255 0.00327 2.21101 A31 1.90183 0.00022 -0.00058 0.00346 0.00277 1.90460 A32 2.17357 -0.00084 -0.00017 -0.00615 -0.00632 2.16725 A33 1.80441 -0.00020 0.00065 -0.00467 -0.00420 1.80021 A34 1.97613 -0.00042 0.00150 -0.01157 -0.01013 1.96600 A35 1.93407 0.00053 -0.00103 0.01054 0.00954 1.94362 A36 1.97613 -0.00042 0.00150 -0.01157 -0.01013 1.96600 A37 1.93407 0.00053 -0.00103 0.01054 0.00954 1.94362 A38 1.84167 0.00002 -0.00165 0.00734 0.00573 1.84740 A39 0.70341 -0.00007 0.00026 -0.00072 -0.00047 0.70295 A40 1.91686 -0.00009 -0.00019 -0.00190 -0.00208 1.91478 A41 0.70341 -0.00007 0.00026 -0.00072 -0.00047 0.70295 A42 0.86119 -0.00005 0.00039 -0.00203 -0.00163 0.85955 A43 2.14752 0.00002 -0.00018 -0.00046 -0.00065 2.14687 A44 1.91687 -0.00009 -0.00019 -0.00190 -0.00208 1.91479 A45 2.14754 0.00002 -0.00018 -0.00047 -0.00065 2.14689 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13799 -0.00025 -0.00042 -0.00651 -0.00693 3.13106 D3 -3.13799 0.00025 0.00042 0.00651 0.00693 -3.13106 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14060 -0.00022 -0.00522 -0.00390 -0.00913 3.13147 D6 -0.03954 0.00054 0.01410 -0.00098 0.01314 -0.02640 D7 -0.00437 -0.00046 -0.00561 -0.01000 -0.01561 -0.01998 D8 3.09868 0.00031 0.01371 -0.00707 0.00666 3.10534 D9 0.00437 0.00046 0.00561 0.01000 0.01561 0.01998 D10 -3.09868 -0.00031 -0.01371 0.00707 -0.00666 -3.10534 D11 -3.14060 0.00022 0.00522 0.00390 0.00913 -3.13147 D12 0.03954 -0.00054 -0.01410 0.00097 -0.01314 0.02640 D13 -3.14040 -0.00032 -0.00616 -0.00398 -0.01013 3.13265 D14 -0.00437 -0.00046 -0.00561 -0.01000 -0.01561 -0.01998 D15 1.66746 -0.00037 -0.00574 -0.01138 -0.01712 1.65034 D16 -0.03746 0.00045 0.01323 -0.00102 0.01221 -0.02525 D17 3.09857 0.00031 0.01378 -0.00704 0.00673 3.10530 D18 -1.51278 0.00040 0.01365 -0.00841 0.00522 -1.50757 D19 -3.13564 0.00015 -0.00058 0.00644 0.00586 -3.12978 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.13564 -0.00015 0.00058 -0.00643 -0.00586 3.12978 D23 -2.50000 -0.00033 -0.00038 -0.00180 -0.00211 -2.50211 D24 -0.43874 -0.00018 -0.00051 -0.00020 -0.00065 -0.43939 D25 0.00437 0.00046 0.00561 0.01000 0.01561 0.01998 D26 -3.09857 -0.00031 -0.01378 0.00704 -0.00673 -3.10530 D27 3.14040 0.00032 0.00616 0.00398 0.01013 -3.13265 D28 0.03746 -0.00045 -0.01323 0.00102 -0.01221 0.02525 D29 -1.66747 0.00037 0.00574 0.01138 0.01712 -1.65035 D30 1.51277 -0.00040 -0.01365 0.00841 -0.00522 1.50756 D31 2.50000 0.00033 0.00038 0.00180 0.00211 2.50211 D32 0.43879 0.00018 0.00051 0.00020 0.00065 0.43943 D33 -3.13613 -0.00019 0.00065 -0.00428 -0.00359 -3.13973 D34 -0.00158 -0.00005 0.00086 0.00167 0.00256 0.00098 D35 -0.00509 -0.00051 -0.00073 -0.01874 -0.01949 -0.02457 D36 3.12947 -0.00037 -0.00052 -0.01280 -0.01333 3.11614 D37 0.00774 0.00078 0.00111 0.02851 0.02959 0.03733 D38 2.15276 -0.00010 0.00427 0.00474 0.00901 2.16177 D39 -2.06511 0.00002 0.00244 0.01372 0.01614 -2.04897 D40 3.13904 0.00047 -0.00022 0.01446 0.01425 -3.12990 D41 -0.99912 -0.00041 0.00293 -0.00931 -0.00633 -1.00545 D42 1.06620 -0.00029 0.00111 -0.00033 0.00080 1.06699 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 3.13466 0.00014 0.00021 0.00588 0.00607 3.14072 D45 -3.13466 -0.00014 -0.00021 -0.00589 -0.00607 -3.14073 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 3.13613 0.00019 -0.00065 0.00428 0.00359 3.13973 D48 0.00508 0.00051 0.00073 0.01874 0.01949 0.02458 D49 0.00158 0.00005 -0.00086 -0.00167 -0.00256 -0.00098 D50 -3.12947 0.00037 0.00052 0.01280 0.01333 -3.11613 D51 -0.00774 -0.00078 -0.00111 -0.02851 -0.02959 -0.03733 D52 -2.15276 0.00010 -0.00427 -0.00475 -0.00901 -2.16177 D53 2.06511 -0.00002 -0.00244 -0.01373 -0.01614 2.04897 D54 -3.13904 -0.00047 0.00022 -0.01446 -0.01425 3.12990 D55 0.99912 0.00041 -0.00293 0.00931 0.00633 1.00546 D56 -1.06619 0.00029 -0.00111 0.00033 -0.00080 -1.06699 D57 -1.25087 0.00054 -0.00157 0.01160 0.01002 -1.24085 D58 -1.54466 0.00045 -0.00169 0.01261 0.01092 -1.53374 D59 -0.79596 0.00031 -0.00145 0.01075 0.00929 -0.78667 D60 -0.50218 0.00040 -0.00133 0.00973 0.00839 -0.49379 D61 0.79595 -0.00031 0.00144 -0.01075 -0.00929 0.78666 D62 0.50216 -0.00040 0.00133 -0.00973 -0.00839 0.49377 D63 1.25085 -0.00054 0.00157 -0.01159 -0.01002 1.24084 D64 1.54464 -0.00045 0.00169 -0.01261 -0.01092 1.53372 D65 2.91413 0.00011 -0.00006 0.00042 0.00037 2.91450 D66 2.62034 0.00002 -0.00018 0.00144 0.00127 2.62161 D67 -2.91415 -0.00011 0.00006 -0.00042 -0.00036 -2.91451 D68 -2.62036 -0.00002 0.00018 -0.00144 -0.00126 -2.62163 Item Value Threshold Converged? Maximum Force 0.003467 0.000450 NO RMS Force 0.000693 0.000300 NO Maximum Displacement 0.059695 0.001800 NO RMS Displacement 0.014907 0.001200 NO Predicted change in Energy=-1.951413D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.044470 0.672931 0.573704 2 1 0 -2.555163 1.260306 1.332009 3 6 0 -2.045326 -0.670266 0.573753 4 1 0 -2.556766 -1.256935 1.332101 5 6 0 -1.348051 -1.444350 -0.485477 6 6 0 -0.628539 -0.671752 -1.529085 7 1 0 -0.119327 -1.259793 -2.287700 8 6 0 -0.627683 0.672459 -1.529134 9 1 0 -0.117722 1.259795 -2.287793 10 6 0 -1.346210 1.446048 -0.485582 11 8 0 -1.381575 -2.669819 -0.504770 12 8 0 -1.378173 2.671558 -0.504966 13 6 0 2.251881 1.178320 0.467864 14 6 0 1.562741 0.732497 1.541973 15 6 0 1.561809 -0.734416 1.542005 16 6 0 2.250379 -1.181162 0.467914 17 1 0 2.428872 2.212144 0.195897 18 1 0 1.081462 1.348529 2.294439 19 1 0 1.079748 -1.349804 2.294498 20 1 0 2.426056 -2.215222 0.195992 21 6 0 2.785494 -0.001777 -0.300559 22 1 0 2.465819 -0.001595 -1.352008 23 1 0 3.888198 -0.002480 -0.321019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086666 0.000000 3 C 1.343197 2.135883 0.000000 4 H 2.135883 2.517241 1.086666 0.000000 5 C 2.467740 3.474987 1.485720 2.190823 0.000000 6 C 2.869626 3.953554 2.535589 3.499555 1.484494 7 H 3.953382 5.038501 3.499275 4.363952 2.189026 8 C 2.535589 3.499555 2.869626 3.953554 2.467596 9 H 3.499276 4.363953 3.953383 5.038501 3.474831 10 C 1.485720 2.190823 2.467740 3.474987 2.890398 11 O 3.574425 4.494102 2.366853 2.598348 1.226080 12 O 2.366853 2.598348 3.574425 4.494102 4.116064 13 C 4.327268 4.884786 4.679152 5.458979 4.554861 14 C 3.735380 4.156898 3.990406 4.579544 4.161961 15 C 3.990424 4.579571 3.735378 4.156891 3.616900 16 C 4.679165 5.458998 4.327274 4.884793 3.731879 17 H 4.745810 5.199745 5.335683 6.179163 5.300883 18 H 3.631641 3.762857 4.100378 4.577252 4.629324 19 H 4.100406 4.577296 3.631642 3.762853 3.692073 20 H 5.335700 6.179188 4.745824 5.199766 3.911844 21 C 4.954606 5.725447 4.954606 5.725447 4.381940 22 H 4.950360 5.831518 4.950364 5.831525 4.168695 23 H 6.037654 6.770822 6.037654 6.770822 5.433630 6 7 8 9 10 6 C 0.000000 7 H 1.086548 0.000000 8 C 1.344211 2.137158 0.000000 9 H 2.137159 2.519589 1.086548 0.000000 10 C 2.467596 3.474831 1.484494 2.189026 0.000000 11 O 2.368239 2.600054 3.576101 4.496483 4.116064 12 O 3.576101 4.496483 2.368239 2.600055 1.226080 13 C 3.963255 4.377231 3.540591 3.635285 3.731888 14 C 4.025546 4.633030 3.772699 4.215341 3.616922 15 C 3.772684 4.215315 4.025552 4.633039 4.161983 16 C 3.540575 3.635257 3.963250 4.377225 4.554870 17 H 4.543147 4.971511 3.832609 3.682503 3.911849 18 H 4.650267 5.407517 4.242401 4.737380 3.692102 19 H 4.242380 4.737344 4.650272 5.407526 4.629353 20 H 3.832590 3.682465 4.543136 4.971492 5.300889 21 C 3.689683 3.737555 3.689684 3.737556 4.381941 22 H 3.171044 3.023502 3.171038 3.023489 4.168685 23 H 4.723163 4.637772 4.723163 4.637773 5.433630 11 12 13 14 15 11 O 0.000000 12 O 5.341379 0.000000 13 C 5.381096 4.043939 0.000000 14 C 4.943067 4.074174 1.351807 0.000000 15 C 4.074135 4.943101 2.299682 1.466914 0.000000 16 C 4.043922 5.381110 2.359483 2.299683 1.351807 17 H 6.232496 3.898187 1.083551 2.179784 3.353509 18 H 5.481720 3.954349 2.176058 1.085049 2.266176 19 H 3.954295 5.481763 3.331952 2.266176 1.085049 20 H 3.898176 6.232505 3.408868 3.353509 2.179784 21 C 4.952233 4.952235 1.505938 2.330066 2.330066 22 H 4.758116 4.758099 2.179427 3.119225 3.119226 23 H 5.909228 5.909228 2.166601 3.068987 3.068986 16 17 18 19 20 16 C 0.000000 17 H 3.408868 0.000000 18 H 3.331952 2.639171 0.000000 19 H 2.176058 4.348763 2.698334 0.000000 20 H 1.083551 4.427366 4.348763 2.639171 0.000000 21 C 1.505937 2.296757 3.385421 3.385420 2.296757 22 H 2.179428 2.701484 4.127452 4.127453 2.701486 23 H 2.166601 2.702109 4.067384 4.067383 2.702108 21 22 23 21 C 0.000000 22 H 1.098970 0.000000 23 H 1.102894 1.756730 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 1.859277 0.671586 -1.040519 2 1 0 2.185052 1.258604 -1.894992 3 6 0 1.859263 -0.671611 -1.040519 4 1 0 2.185026 -1.258637 -1.894991 5 6 0 1.419899 -1.445207 0.149386 6 6 0 0.956297 -0.672108 1.328841 7 1 0 0.632034 -1.259793 2.183280 8 6 0 0.956311 0.672103 1.328840 9 1 0 0.632060 1.259796 2.183279 10 6 0 1.419928 1.445191 0.149384 11 8 0 1.456162 -2.670697 0.160795 12 8 0 1.456217 2.670681 0.160793 13 6 0 -2.300807 1.179758 0.036844 14 6 0 -1.873499 0.733452 -1.165488 15 6 0 -1.873512 -0.733462 -1.165465 16 6 0 -2.300824 -1.179725 0.036881 17 1 0 -2.410864 2.213706 0.341677 18 1 0 -1.575030 1.349147 -2.007609 19 1 0 -1.575053 -1.349188 -2.007567 20 1 0 -2.410898 -2.213661 0.341745 21 6 0 -2.646979 0.000033 0.906476 22 1 0 -2.097175 0.000045 1.858028 23 1 0 -3.716311 0.000045 1.176485 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9942162 0.7179445 0.5445678 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 728.4213146149 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\reactants_B3LYP_fromIRC_E_MOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000250 -0.000001 Ang= -0.03 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) = -575.554748804 A.U. after 12 cycles NFock= 12 Conv=0.22D-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 -0.000116912 -0.000418113 0.000173731 2 1 0.000032423 0.000098981 -0.000157562 3 6 -0.000116425 0.000418244 0.000173670 4 1 0.000032281 -0.000099029 -0.000157554 5 6 0.000120583 -0.001716716 -0.000064476 6 6 0.000098607 0.000529992 -0.000182934 7 1 -0.000287892 -0.000036363 0.000076901 8 6 0.000097936 -0.000530176 -0.000182921 9 1 -0.000287860 0.000036711 0.000076982 10 6 0.000122670 0.001716662 -0.000064698 11 8 -0.000002535 0.000703664 0.000072581 12 8 -0.000003376 -0.000703688 0.000072696 13 6 0.000263646 0.000263216 0.001238262 14 6 0.000176102 0.000321942 -0.000741877 15 6 0.000175436 -0.000322223 -0.000742015 16 6 0.000263476 -0.000263450 0.001238408 17 1 0.000274716 0.000160724 -0.000098268 18 1 -0.000129421 -0.000060017 -0.000052661 19 1 -0.000129370 0.000060185 -0.000052688 20 1 0.000274513 -0.000161083 -0.000098256 21 6 0.000115443 -0.000000026 -0.000189665 22 1 -0.000090529 0.000000011 -0.000302529 23 1 -0.000883513 0.000000551 -0.000035127 ------------------------------------------------------------------- Cartesian Forces: Max 0.001716716 RMS 0.000453390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000882729 RMS 0.000210973 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 2 3 4 5 DE= -1.59D-04 DEPred=-1.95D-04 R= 8.16D-01 TightC=F SS= 1.41D+00 RLast= 9.56D-02 DXNew= 7.1352D-01 2.8682D-01 Trust test= 8.16D-01 RLast= 9.56D-02 DXMaxT set to 4.24D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00230 0.00640 0.00781 0.00974 0.01028 Eigenvalues --- 0.01155 0.01233 0.01450 0.01648 0.01652 Eigenvalues --- 0.01786 0.01821 0.01838 0.02001 0.02206 Eigenvalues --- 0.02255 0.03229 0.03450 0.03504 0.03869 Eigenvalues --- 0.04571 0.05846 0.06942 0.09662 0.10953 Eigenvalues --- 0.11505 0.13425 0.15986 0.15991 0.15999 Eigenvalues --- 0.16000 0.16020 0.16341 0.16543 0.18085 Eigenvalues --- 0.18612 0.21995 0.22514 0.24995 0.25036 Eigenvalues --- 0.28583 0.30119 0.30270 0.30769 0.30996 Eigenvalues --- 0.32344 0.32368 0.32485 0.33213 0.33284 Eigenvalues --- 0.33898 0.34466 0.34600 0.36281 0.36616 Eigenvalues --- 0.36813 0.37041 0.45468 0.49583 0.54564 Eigenvalues --- 0.56389 0.91215 1.00167 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.59145491D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.84635 0.15365 Iteration 1 RMS(Cart)= 0.00773338 RMS(Int)= 0.00003760 Iteration 2 RMS(Cart)= 0.00005145 RMS(Int)= 0.00000924 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05350 -0.00007 -0.00045 0.00085 0.00039 2.05390 R2 2.53827 0.00009 0.00045 -0.00081 -0.00036 2.53791 R3 2.80760 0.00027 -0.00029 0.00165 0.00136 2.80897 R4 2.05350 -0.00007 -0.00045 0.00085 0.00039 2.05390 R5 2.80760 0.00027 -0.00029 0.00165 0.00136 2.80897 R6 2.80529 0.00031 -0.00036 0.00177 0.00141 2.80669 R7 2.31696 -0.00070 0.00061 -0.00208 -0.00148 2.31548 R8 2.05328 -0.00021 -0.00041 0.00058 0.00017 2.05344 R9 2.54019 0.00012 0.00043 -0.00080 -0.00038 2.53981 R10 5.99241 0.00002 0.00024 0.00453 0.00477 5.99717 R11 5.71359 0.00016 -0.00197 0.01207 0.01009 5.72368 R12 2.05328 -0.00021 -0.00041 0.00058 0.00017 2.05344 R13 2.80529 0.00031 -0.00036 0.00177 0.00141 2.80669 R14 5.99239 0.00002 0.00024 0.00453 0.00476 5.99716 R15 5.71357 0.00016 -0.00197 0.01206 0.01009 5.72366 R16 2.31696 -0.00070 0.00061 -0.00208 -0.00148 2.31548 R17 2.55454 -0.00064 -0.00041 -0.00019 -0.00059 2.55395 R18 2.04761 0.00022 0.00085 -0.00132 -0.00047 2.04714 R19 2.84581 0.00027 -0.00056 0.00192 0.00135 2.84715 R20 2.77206 0.00031 -0.00028 0.00156 0.00130 2.77336 R21 2.05045 -0.00001 0.00084 -0.00188 -0.00104 2.04941 R22 2.55455 -0.00064 -0.00041 -0.00019 -0.00059 2.55395 R23 2.05045 -0.00001 0.00084 -0.00188 -0.00104 2.04941 R24 2.04761 0.00022 0.00085 -0.00132 -0.00047 2.04714 R25 2.84581 0.00027 -0.00056 0.00192 0.00135 2.84715 R26 2.07675 0.00056 -0.00034 0.00237 0.00204 2.07879 R27 2.08417 -0.00088 -0.00030 -0.00162 -0.00192 2.08225 A1 2.14148 0.00008 -0.00020 0.00098 0.00078 2.14226 A2 2.02321 -0.00026 0.00027 -0.00205 -0.00178 2.02143 A3 2.11846 0.00018 -0.00006 0.00104 0.00098 2.11943 A4 2.14148 0.00008 -0.00020 0.00098 0.00078 2.14226 A5 2.11846 0.00018 -0.00006 0.00104 0.00098 2.11943 A6 2.02321 -0.00026 0.00027 -0.00205 -0.00178 2.02143 A7 2.04599 -0.00035 0.00012 -0.00202 -0.00189 2.04410 A8 2.11664 0.00010 -0.00017 0.00085 0.00070 2.11734 A9 2.12043 0.00025 -0.00004 0.00119 0.00116 2.12159 A10 2.02229 -0.00021 0.00014 -0.00186 -0.00172 2.02057 A11 2.11856 0.00017 -0.00004 0.00101 0.00097 2.11953 A12 2.14563 -0.00005 0.00044 -0.00134 -0.00091 2.14472 A13 2.14228 0.00004 -0.00009 0.00082 0.00073 2.14300 A14 2.14228 0.00004 -0.00009 0.00082 0.00073 2.14300 A15 2.11856 0.00017 -0.00004 0.00101 0.00097 2.11953 A16 2.02229 -0.00021 0.00014 -0.00186 -0.00172 2.02057 A17 2.14563 -0.00005 0.00044 -0.00135 -0.00091 2.14472 A18 2.04599 -0.00035 0.00012 -0.00202 -0.00189 2.04410 A19 2.11664 0.00010 -0.00017 0.00085 0.00070 2.11734 A20 2.12043 0.00025 -0.00004 0.00119 0.00116 2.12159 A21 2.21101 0.00029 -0.00050 0.00293 0.00244 2.21345 A22 1.90460 -0.00021 -0.00043 -0.00008 -0.00055 1.90405 A23 2.16725 -0.00007 0.00097 -0.00270 -0.00172 2.16553 A24 1.90725 0.00016 0.00017 0.00035 0.00051 1.90775 A25 2.20174 -0.00001 -0.00059 0.00149 0.00090 2.20264 A26 2.17420 -0.00014 0.00042 -0.00184 -0.00142 2.17278 A27 1.90725 0.00016 0.00017 0.00035 0.00051 1.90775 A28 2.17420 -0.00014 0.00042 -0.00184 -0.00142 2.17278 A29 2.20174 -0.00001 -0.00059 0.00149 0.00090 2.20264 A30 2.21101 0.00029 -0.00050 0.00293 0.00244 2.21345 A31 1.90460 -0.00021 -0.00043 -0.00008 -0.00055 1.90405 A32 2.16725 -0.00007 0.00097 -0.00270 -0.00172 2.16553 A33 1.80021 0.00012 0.00065 0.00006 0.00070 1.80092 A34 1.96600 0.00007 0.00156 -0.00150 0.00009 1.96609 A35 1.94362 -0.00017 -0.00147 0.00113 -0.00033 1.94328 A36 1.96600 0.00007 0.00156 -0.00150 0.00009 1.96609 A37 1.94362 -0.00017 -0.00147 0.00113 -0.00033 1.94328 A38 1.84740 0.00007 -0.00088 0.00067 -0.00022 1.84717 A39 0.70295 -0.00002 0.00007 -0.00084 -0.00076 0.70218 A40 1.91478 0.00015 0.00032 -0.00008 0.00023 1.91502 A41 0.70295 -0.00002 0.00007 -0.00084 -0.00076 0.70218 A42 0.85955 -0.00002 0.00025 -0.00142 -0.00117 0.85838 A43 2.14687 0.00010 0.00010 0.00016 0.00026 2.14713 A44 1.91479 0.00015 0.00032 -0.00009 0.00023 1.91502 A45 2.14689 0.00010 0.00010 0.00016 0.00026 2.14715 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13106 -0.00003 0.00106 -0.00324 -0.00218 3.12888 D3 -3.13106 0.00003 -0.00106 0.00324 0.00218 -3.12888 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.13147 0.00006 0.00140 0.00415 0.00555 3.13702 D6 -0.02640 0.00001 -0.00202 0.00557 0.00355 -0.02285 D7 -0.01998 0.00003 0.00240 0.00113 0.00353 -0.01645 D8 3.10534 -0.00002 -0.00102 0.00255 0.00153 3.10687 D9 0.01998 -0.00003 -0.00240 -0.00113 -0.00353 0.01645 D10 -3.10534 0.00002 0.00102 -0.00255 -0.00153 -3.10686 D11 -3.13147 -0.00006 -0.00140 -0.00415 -0.00555 -3.13702 D12 0.02640 -0.00001 0.00202 -0.00557 -0.00355 0.02285 D13 3.13265 0.00005 0.00156 0.00436 0.00591 3.13857 D14 -0.01998 0.00003 0.00240 0.00113 0.00353 -0.01645 D15 1.65034 0.00010 0.00263 0.00126 0.00389 1.65423 D16 -0.02525 0.00000 -0.00188 0.00577 0.00390 -0.02135 D17 3.10530 -0.00002 -0.00103 0.00255 0.00152 3.10682 D18 -1.50757 0.00005 -0.00080 0.00267 0.00187 -1.50569 D19 -3.12978 0.00002 -0.00090 0.00347 0.00257 -3.12721 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.12978 -0.00002 0.00090 -0.00347 -0.00257 3.12721 D23 -2.50211 -0.00015 0.00032 -0.00184 -0.00151 -2.50362 D24 -0.43939 -0.00015 0.00010 -0.00130 -0.00120 -0.44059 D25 0.01998 -0.00003 -0.00240 -0.00113 -0.00353 0.01645 D26 -3.10530 0.00002 0.00103 -0.00255 -0.00152 -3.10682 D27 -3.13265 -0.00005 -0.00156 -0.00436 -0.00591 -3.13857 D28 0.02525 0.00000 0.00188 -0.00578 -0.00390 0.02135 D29 -1.65035 -0.00010 -0.00263 -0.00126 -0.00389 -1.65424 D30 1.50756 -0.00005 0.00080 -0.00268 -0.00188 1.50568 D31 2.50211 0.00015 -0.00032 0.00184 0.00151 2.50363 D32 0.43943 0.00015 -0.00010 0.00130 0.00120 0.44063 D33 -3.13973 0.00006 0.00055 0.00259 0.00312 -3.13660 D34 0.00098 0.00002 -0.00039 -0.00061 -0.00102 -0.00004 D35 -0.02457 0.00028 0.00299 0.00848 0.01147 -0.01310 D36 3.11614 0.00024 0.00205 0.00528 0.00733 3.12347 D37 0.03733 -0.00043 -0.00455 -0.01288 -0.01743 0.01990 D38 2.16177 -0.00023 -0.00138 -0.01545 -0.01683 2.14494 D39 -2.04897 -0.00021 -0.00248 -0.01481 -0.01728 -2.06625 D40 -3.12990 -0.00021 -0.00219 -0.00707 -0.00928 -3.13917 D41 -1.00545 -0.00001 0.00097 -0.00964 -0.00868 -1.01413 D42 1.06699 0.00001 -0.00012 -0.00900 -0.00913 1.05786 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 3.14072 -0.00004 -0.00093 -0.00313 -0.00405 3.13667 D45 -3.14073 0.00004 0.00093 0.00313 0.00405 -3.13667 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 3.13973 -0.00006 -0.00055 -0.00259 -0.00312 3.13660 D48 0.02458 -0.00028 -0.00300 -0.00848 -0.01148 0.01310 D49 -0.00098 -0.00002 0.00039 0.00061 0.00102 0.00004 D50 -3.11613 -0.00024 -0.00205 -0.00528 -0.00734 -3.12347 D51 -0.03733 0.00043 0.00455 0.01288 0.01743 -0.01990 D52 -2.16177 0.00023 0.00138 0.01545 0.01683 -2.14494 D53 2.04897 0.00021 0.00248 0.01481 0.01728 2.06625 D54 3.12990 0.00021 0.00219 0.00707 0.00928 3.13917 D55 1.00546 0.00001 -0.00097 0.00964 0.00867 1.01413 D56 -1.06699 -0.00001 0.00012 0.00900 0.00913 -1.05786 D57 -1.24085 -0.00015 -0.00154 0.00122 -0.00031 -1.24116 D58 -1.53374 -0.00015 -0.00168 0.00179 0.00013 -1.53361 D59 -0.78667 -0.00010 -0.00143 0.00071 -0.00071 -0.78738 D60 -0.49379 -0.00010 -0.00129 0.00013 -0.00114 -0.49493 D61 0.78666 0.00010 0.00143 -0.00071 0.00070 0.78736 D62 0.49377 0.00010 0.00129 -0.00013 0.00114 0.49491 D63 1.24084 0.00015 0.00154 -0.00122 0.00031 1.24114 D64 1.53372 0.00015 0.00168 -0.00179 -0.00013 1.53359 D65 2.91450 -0.00002 -0.00006 0.00025 0.00020 2.91470 D66 2.62161 -0.00003 -0.00019 0.00083 0.00063 2.62224 D67 -2.91451 0.00002 0.00006 -0.00026 -0.00020 -2.91471 D68 -2.62163 0.00003 0.00019 -0.00083 -0.00064 -2.62226 Item Value Threshold Converged? Maximum Force 0.000883 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.034899 0.001800 NO RMS Displacement 0.007732 0.001200 NO Predicted change in Energy=-3.362830D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.043551 0.672832 0.577382 2 1 0 -2.556893 1.261034 1.333554 3 6 0 -2.044408 -0.670173 0.577429 4 1 0 -2.558499 -1.257667 1.333642 5 6 0 -1.345590 -1.445870 -0.480616 6 6 0 -0.628358 -0.671652 -1.525651 7 1 0 -0.122905 -1.260403 -2.286353 8 6 0 -0.627501 0.672358 -1.525699 9 1 0 -0.121298 1.260410 -2.286442 10 6 0 -1.343745 1.447563 -0.480718 11 8 0 -1.377924 -2.670607 -0.498751 12 8 0 -1.374516 2.672339 -0.498937 13 6 0 2.258338 1.179204 0.469110 14 6 0 1.553020 0.732850 1.532046 15 6 0 1.552084 -0.734751 1.532079 16 6 0 2.256832 -1.182051 0.469163 17 1 0 2.442815 2.212149 0.199784 18 1 0 1.062999 1.347312 2.279347 19 1 0 1.061280 -1.348554 2.279407 20 1 0 2.439992 -2.215243 0.199883 21 6 0 2.790403 -0.001781 -0.300418 22 1 0 2.468824 -0.001598 -1.352413 23 1 0 3.892057 -0.002484 -0.322770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086875 0.000000 3 C 1.343005 2.136335 0.000000 4 H 2.136335 2.518701 1.086875 0.000000 5 C 2.468888 3.476463 1.486442 2.190457 0.000000 6 C 2.869348 3.953426 2.535379 3.499202 1.485239 7 H 3.953132 5.038419 3.498827 4.363083 2.188617 8 C 2.535379 3.499202 2.869348 3.953426 2.468753 9 H 3.498827 4.363083 3.953132 5.038419 3.476183 10 C 1.486442 2.190457 2.468888 3.476463 2.893434 11 O 3.574871 4.495010 2.367298 2.597657 1.225298 12 O 2.367298 2.597657 3.574871 4.495010 4.118352 13 C 4.332941 4.892893 4.684607 5.466962 4.558650 14 C 3.721601 4.148465 3.977594 4.572320 4.147237 15 C 3.977603 4.572336 3.721596 4.148459 3.599048 16 C 4.684612 5.466972 4.332944 4.892898 3.734852 17 H 4.758105 5.214128 5.346547 6.191801 5.309996 18 H 3.605865 3.742404 4.077100 4.560211 4.606578 19 H 4.077115 4.560237 3.605860 3.742396 3.663362 20 H 5.346553 6.191814 4.758111 5.214141 3.922454 21 C 4.959108 5.732202 4.959109 5.732204 4.384553 22 H 4.953836 5.836650 4.953841 5.836658 4.170816 23 H 6.041338 6.777082 6.041339 6.777083 5.435184 6 7 8 9 10 6 C 0.000000 7 H 1.086636 0.000000 8 C 1.344011 2.137470 0.000000 9 H 2.137469 2.520813 1.086636 0.000000 10 C 2.468752 3.476183 1.485239 2.188617 0.000000 11 O 2.369007 2.599860 3.576755 4.497538 4.118352 12 O 3.576755 4.497538 2.369007 2.599860 1.225298 13 C 3.967084 4.383443 3.544604 3.641748 3.734862 14 C 4.010056 4.621900 3.756080 4.202680 3.599067 15 C 3.756065 4.202657 4.010056 4.621902 4.147248 16 C 3.544589 3.641724 3.967074 4.383432 4.558651 17 H 4.552531 4.982209 3.843837 3.696188 3.922463 18 H 4.627625 5.390006 4.218024 4.717684 3.663390 19 H 4.218002 4.717651 4.627623 5.390005 4.606593 20 H 3.843814 3.696150 4.552513 4.982186 5.309993 21 C 3.692946 3.743719 3.692945 3.743717 4.384551 22 H 3.173566 3.028844 3.173559 3.028830 4.170804 23 H 4.725342 4.643052 4.725341 4.643051 5.435182 11 12 13 14 15 11 O 0.000000 12 O 5.342948 0.000000 13 C 5.383326 4.045268 0.000000 14 C 4.929310 4.056721 1.351494 0.000000 15 C 4.056693 4.929328 2.300417 1.467600 0.000000 16 C 4.045257 5.383329 2.361256 2.300417 1.351495 17 H 6.239175 3.907941 1.083302 2.180592 3.354493 18 H 5.460733 3.926327 2.175787 1.084501 2.265523 19 H 3.926283 5.460758 3.331618 2.265524 1.084501 20 H 3.907931 6.239172 3.409948 3.354493 2.180592 21 C 4.953476 4.953471 1.506649 2.329962 2.329962 22 H 4.759183 4.759162 2.180951 3.114196 3.114196 23 H 5.909531 5.909526 2.166218 3.074435 3.074435 16 17 18 19 20 16 C 0.000000 17 H 3.409948 0.000000 18 H 3.331618 2.641291 0.000000 19 H 2.175787 4.348801 2.695866 0.000000 20 H 1.083302 4.427392 4.348801 2.641291 0.000000 21 C 1.506649 2.296193 3.385139 3.385139 2.296193 22 H 2.180951 2.703824 4.121357 4.121357 2.703826 23 H 2.166218 2.697770 4.073884 4.073884 2.697770 21 22 23 21 C 0.000000 22 H 1.100048 0.000000 23 H 1.101881 1.756632 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 1.862706 0.671498 -1.035608 2 1 0 2.194853 1.259345 -1.887319 3 6 0 1.862700 -0.671507 -1.035608 4 1 0 2.194842 -1.259356 -1.887319 5 6 0 1.416951 -1.446719 0.151769 6 6 0 0.951307 -0.672006 1.330298 7 1 0 0.627859 -1.260406 2.184665 8 6 0 0.951313 0.672005 1.330298 9 1 0 0.627871 1.260407 2.184666 10 6 0 1.416964 1.446714 0.151770 11 8 0 1.451757 -2.671477 0.162452 12 8 0 1.451779 2.671471 0.162453 13 6 0 -2.306391 1.180635 0.029191 14 6 0 -1.856152 0.733792 -1.164188 15 6 0 -1.856154 -0.733808 -1.164170 16 6 0 -2.306394 -1.180620 0.029220 17 1 0 -2.425523 2.213707 0.332693 18 1 0 -1.544743 1.347914 -2.002055 19 1 0 -1.544747 -1.347952 -2.002022 20 1 0 -2.425530 -2.213685 0.332747 21 6 0 -2.654179 0.000019 0.898202 22 1 0 -2.106098 0.000030 1.851991 23 1 0 -3.723105 0.000023 1.165666 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9946886 0.7194024 0.5449166 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 728.6351999340 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\reactants_B3LYP_fromIRC_E_MOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000001 0.001630 -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) = -575.554779517 A.U. after 11 cycles NFock= 11 Conv=0.28D-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 -0.000161735 0.000184954 0.000119208 2 1 0.000105950 -0.000090704 -0.000108650 3 6 -0.000161895 -0.000184755 0.000119270 4 1 0.000106070 0.000090561 -0.000108648 5 6 0.000082068 -0.000003662 -0.000095034 6 6 -0.000055590 -0.000067850 -0.000157268 7 1 -0.000161164 0.000107523 0.000083814 8 6 -0.000055610 0.000067885 -0.000157330 9 1 -0.000161299 -0.000107309 0.000083859 10 6 0.000082299 0.000003580 -0.000094895 11 8 -0.000001746 -0.000136107 0.000037260 12 8 -0.000001644 0.000136128 0.000037207 13 6 -0.000502057 -0.000489150 0.000108420 14 6 0.000530370 -0.000236937 -0.000530861 15 6 0.000530761 0.000236228 -0.000530867 16 6 -0.000501472 0.000489804 0.000108413 17 1 0.000072184 0.000362789 -0.000078634 18 1 -0.000185247 0.000225878 0.000237622 19 1 -0.000185530 -0.000225626 0.000237632 20 1 0.000071718 -0.000362899 -0.000078629 21 6 0.000842734 -0.000000455 0.000566142 22 1 -0.000059704 -0.000000017 0.000400596 23 1 -0.000229462 0.000000140 -0.000198628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000842734 RMS 0.000256463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000432040 RMS 0.000115865 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 2 3 4 5 6 DE= -3.07D-05 DEPred=-3.36D-05 R= 9.13D-01 TightC=F SS= 1.41D+00 RLast= 5.78D-02 DXNew= 7.1352D-01 1.7341D-01 Trust test= 9.13D-01 RLast= 5.78D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00230 0.00622 0.00781 0.00840 0.00975 Eigenvalues --- 0.01214 0.01235 0.01458 0.01649 0.01693 Eigenvalues --- 0.01785 0.01840 0.01981 0.02002 0.02180 Eigenvalues --- 0.02256 0.03231 0.03463 0.03498 0.03872 Eigenvalues --- 0.04702 0.05867 0.07407 0.09669 0.10957 Eigenvalues --- 0.11754 0.13735 0.15969 0.15996 0.15998 Eigenvalues --- 0.16000 0.16011 0.16418 0.16548 0.17998 Eigenvalues --- 0.18241 0.21999 0.22514 0.24994 0.25034 Eigenvalues --- 0.28879 0.30123 0.30535 0.30809 0.31000 Eigenvalues --- 0.32335 0.32373 0.32485 0.33111 0.33490 Eigenvalues --- 0.33993 0.34466 0.34578 0.36616 0.36751 Eigenvalues --- 0.36813 0.38381 0.45482 0.49593 0.54596 Eigenvalues --- 0.56756 0.91537 1.00167 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.67287226D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90398 0.07950 0.01653 Iteration 1 RMS(Cart)= 0.00287621 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05390 -0.00017 -0.00009 -0.00030 -0.00039 2.05351 R2 2.53791 0.00015 0.00008 0.00016 0.00024 2.53815 R3 2.80897 0.00006 -0.00016 0.00028 0.00012 2.80909 R4 2.05390 -0.00017 -0.00009 -0.00030 -0.00039 2.05351 R5 2.80897 0.00006 -0.00016 0.00028 0.00012 2.80909 R6 2.80669 0.00000 -0.00017 0.00009 -0.00009 2.80661 R7 2.31548 0.00014 0.00021 -0.00012 0.00009 2.31556 R8 2.05344 -0.00023 -0.00006 -0.00032 -0.00038 2.05306 R9 2.53981 0.00002 0.00008 0.00000 0.00008 2.53989 R10 5.99717 0.00014 -0.00043 0.01039 0.00996 6.00713 R11 5.72368 0.00007 -0.00118 0.01003 0.00884 5.73253 R12 2.05344 -0.00023 -0.00006 -0.00032 -0.00038 2.05306 R13 2.80669 0.00000 -0.00017 0.00009 -0.00009 2.80661 R14 5.99716 0.00014 -0.00043 0.01039 0.00996 6.00711 R15 5.72366 0.00007 -0.00118 0.01002 0.00884 5.73250 R16 2.31548 0.00014 0.00021 -0.00012 0.00009 2.31556 R17 2.55395 -0.00043 0.00001 -0.00064 -0.00062 2.55333 R18 2.04714 0.00038 0.00014 0.00061 0.00075 2.04790 R19 2.84715 -0.00015 -0.00019 -0.00010 -0.00029 2.84687 R20 2.77336 -0.00008 -0.00015 0.00002 -0.00013 2.77323 R21 2.04941 0.00038 0.00019 0.00052 0.00071 2.05012 R22 2.55395 -0.00043 0.00001 -0.00064 -0.00062 2.55333 R23 2.04941 0.00038 0.00019 0.00052 0.00071 2.05012 R24 2.04714 0.00038 0.00014 0.00061 0.00075 2.04790 R25 2.84715 -0.00015 -0.00019 -0.00010 -0.00029 2.84687 R26 2.07879 -0.00002 -0.00023 0.00028 0.00005 2.07884 R27 2.08225 -0.00023 0.00015 -0.00093 -0.00078 2.08147 A1 2.14226 0.00000 -0.00010 0.00014 0.00004 2.14230 A2 2.02143 -0.00001 0.00020 -0.00033 -0.00013 2.02131 A3 2.11943 0.00001 -0.00010 0.00019 0.00009 2.11953 A4 2.14226 0.00000 -0.00010 0.00014 0.00004 2.14230 A5 2.11943 0.00001 -0.00010 0.00019 0.00009 2.11953 A6 2.02143 -0.00001 0.00020 -0.00033 -0.00013 2.02131 A7 2.04410 -0.00006 0.00019 -0.00046 -0.00026 2.04384 A8 2.11734 -0.00001 -0.00008 0.00011 0.00003 2.11737 A9 2.12159 0.00007 -0.00012 0.00035 0.00024 2.12183 A10 2.02057 -0.00002 0.00018 -0.00036 -0.00018 2.02039 A11 2.11953 0.00005 -0.00010 0.00027 0.00017 2.11970 A12 2.14472 0.00000 0.00013 0.00027 0.00040 2.14513 A13 2.14300 -0.00003 -0.00008 0.00008 0.00000 2.14301 A14 2.14300 -0.00003 -0.00008 0.00008 0.00000 2.14301 A15 2.11953 0.00005 -0.00010 0.00027 0.00017 2.11970 A16 2.02057 -0.00002 0.00018 -0.00036 -0.00018 2.02039 A17 2.14472 0.00000 0.00013 0.00027 0.00040 2.14512 A18 2.04410 -0.00006 0.00019 -0.00046 -0.00026 2.04384 A19 2.11734 -0.00001 -0.00008 0.00011 0.00003 2.11737 A20 2.12159 0.00007 -0.00012 0.00035 0.00024 2.12183 A21 2.21345 0.00003 -0.00029 0.00044 0.00016 2.21360 A22 1.90405 -0.00009 0.00001 -0.00038 -0.00036 1.90369 A23 2.16553 0.00005 0.00027 -0.00008 0.00019 2.16572 A24 1.90775 0.00005 -0.00003 0.00019 0.00016 1.90791 A25 2.20264 -0.00004 -0.00015 -0.00007 -0.00022 2.20241 A26 2.17278 -0.00001 0.00018 -0.00011 0.00007 2.17285 A27 1.90775 0.00005 -0.00003 0.00019 0.00016 1.90791 A28 2.17278 -0.00001 0.00018 -0.00011 0.00007 2.17285 A29 2.20264 -0.00004 -0.00015 -0.00007 -0.00022 2.20241 A30 2.21345 0.00003 -0.00029 0.00044 0.00016 2.21360 A31 1.90405 -0.00009 0.00001 -0.00038 -0.00036 1.90369 A32 2.16553 0.00005 0.00027 -0.00008 0.00019 2.16572 A33 1.80092 0.00007 0.00000 0.00037 0.00037 1.80129 A34 1.96609 -0.00007 0.00016 -0.00159 -0.00143 1.96466 A35 1.94328 0.00008 -0.00013 0.00170 0.00157 1.94485 A36 1.96609 -0.00007 0.00016 -0.00159 -0.00143 1.96466 A37 1.94328 0.00008 -0.00013 0.00170 0.00157 1.94485 A38 1.84717 -0.00009 -0.00007 -0.00048 -0.00055 1.84662 A39 0.70218 -0.00005 0.00008 -0.00131 -0.00123 0.70095 A40 1.91502 0.00030 0.00001 0.00159 0.00160 1.91662 A41 0.70218 -0.00005 0.00008 -0.00131 -0.00123 0.70095 A42 0.85838 -0.00007 0.00014 -0.00162 -0.00148 0.85691 A43 2.14713 0.00025 -0.00001 0.00110 0.00108 2.14821 A44 1.91502 0.00030 0.00001 0.00159 0.00160 1.91662 A45 2.14715 0.00025 -0.00001 0.00110 0.00108 2.14823 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12888 0.00002 0.00032 0.00036 0.00068 3.12957 D3 -3.12888 -0.00002 -0.00032 -0.00036 -0.00068 -3.12957 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.13702 -0.00001 -0.00038 0.00007 -0.00031 3.13671 D6 -0.02285 -0.00001 -0.00056 0.00052 -0.00003 -0.02289 D7 -0.01645 0.00001 -0.00008 0.00041 0.00033 -0.01612 D8 3.10687 0.00001 -0.00026 0.00086 0.00060 3.10747 D9 0.01645 -0.00001 0.00008 -0.00041 -0.00032 0.01612 D10 -3.10686 -0.00001 0.00026 -0.00086 -0.00061 -3.10747 D11 -3.13702 0.00001 0.00038 -0.00007 0.00031 -3.13671 D12 0.02285 0.00001 0.00056 -0.00053 0.00003 0.02288 D13 3.13857 0.00001 -0.00040 0.00136 0.00096 3.13953 D14 -0.01645 0.00001 -0.00008 0.00041 0.00032 -0.01612 D15 1.65423 0.00005 -0.00009 0.00129 0.00120 1.65543 D16 -0.02135 0.00000 -0.00058 0.00181 0.00124 -0.02011 D17 3.10682 0.00000 -0.00026 0.00086 0.00060 3.10742 D18 -1.50569 0.00005 -0.00027 0.00175 0.00148 -1.50421 D19 -3.12721 0.00000 -0.00034 0.00102 0.00068 -3.12653 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.12721 0.00000 0.00034 -0.00102 -0.00068 3.12653 D23 -2.50362 -0.00004 0.00018 -0.00053 -0.00035 -2.50397 D24 -0.44059 0.00001 0.00013 -0.00034 -0.00022 -0.44081 D25 0.01645 -0.00001 0.00008 -0.00041 -0.00033 0.01612 D26 -3.10682 0.00000 0.00026 -0.00086 -0.00060 -3.10742 D27 -3.13857 -0.00001 0.00040 -0.00136 -0.00096 -3.13953 D28 0.02135 0.00000 0.00058 -0.00181 -0.00123 0.02012 D29 -1.65424 -0.00005 0.00009 -0.00130 -0.00120 -1.65544 D30 1.50568 -0.00005 0.00027 -0.00175 -0.00148 1.50420 D31 2.50363 0.00004 -0.00018 0.00053 0.00035 2.50397 D32 0.44063 -0.00001 -0.00013 0.00034 0.00021 0.44084 D33 -3.13660 -0.00002 -0.00024 0.00039 0.00015 -3.13645 D34 -0.00004 0.00003 0.00006 0.00136 0.00141 0.00138 D35 -0.01310 -0.00009 -0.00078 -0.00018 -0.00096 -0.01406 D36 3.12347 -0.00004 -0.00048 0.00078 0.00030 3.12377 D37 0.01990 0.00014 0.00118 0.00028 0.00147 0.02136 D38 2.14494 0.00007 0.00147 -0.00226 -0.00079 2.14415 D39 -2.06625 -0.00004 0.00139 -0.00277 -0.00138 -2.06763 D40 -3.13917 0.00007 0.00066 -0.00027 0.00039 -3.13878 D41 -1.01413 0.00000 0.00094 -0.00280 -0.00186 -1.01599 D42 1.05786 -0.00010 0.00086 -0.00332 -0.00245 1.05541 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 3.13667 0.00005 0.00029 0.00095 0.00123 3.13791 D45 -3.13667 -0.00005 -0.00029 -0.00095 -0.00123 -3.13791 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 3.13660 0.00002 0.00024 -0.00039 -0.00015 3.13645 D48 0.01310 0.00009 0.00078 0.00018 0.00096 0.01406 D49 0.00004 -0.00003 -0.00006 -0.00136 -0.00141 -0.00138 D50 -3.12347 0.00004 0.00048 -0.00078 -0.00030 -3.12377 D51 -0.01990 -0.00014 -0.00118 -0.00028 -0.00147 -0.02136 D52 -2.14494 -0.00007 -0.00147 0.00226 0.00079 -2.14415 D53 2.06625 0.00004 -0.00139 0.00277 0.00138 2.06763 D54 3.13917 -0.00007 -0.00066 0.00027 -0.00039 3.13878 D55 1.01413 0.00000 -0.00094 0.00280 0.00186 1.01599 D56 -1.05786 0.00010 -0.00086 0.00332 0.00245 -1.05541 D57 -1.24116 -0.00002 -0.00014 0.00110 0.00096 -1.24019 D58 -1.53361 -0.00004 -0.00019 0.00143 0.00124 -1.53237 D59 -0.78738 0.00002 -0.00009 0.00056 0.00048 -0.78690 D60 -0.49493 0.00005 -0.00003 0.00023 0.00020 -0.49473 D61 0.78736 -0.00002 0.00009 -0.00056 -0.00048 0.78689 D62 0.49491 -0.00005 0.00003 -0.00023 -0.00020 0.49471 D63 1.24114 0.00002 0.00014 -0.00110 -0.00096 1.24018 D64 1.53359 0.00004 0.00019 -0.00143 -0.00124 1.53235 D65 2.91470 -0.00002 -0.00003 0.00027 0.00024 2.91494 D66 2.62224 -0.00005 -0.00008 0.00060 0.00052 2.62276 D67 -2.91471 0.00002 0.00003 -0.00027 -0.00024 -2.91495 D68 -2.62226 0.00005 0.00008 -0.00060 -0.00052 -2.62278 Item Value Threshold Converged? Maximum Force 0.000432 0.000450 YES RMS Force 0.000116 0.000300 YES Maximum Displacement 0.009688 0.001800 NO RMS Displacement 0.002875 0.001200 NO Predicted change in Energy=-5.217399D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.048260 0.672898 0.575956 2 1 0 -2.562018 1.261024 1.331609 3 6 0 -2.049117 -0.670234 0.576003 4 1 0 -2.563626 -1.257652 1.331696 5 6 0 -1.348853 -1.446083 -0.481062 6 6 0 -0.630628 -0.671672 -1.525206 7 1 0 -0.124994 -1.260313 -2.285581 8 6 0 -0.629770 0.672380 -1.525252 9 1 0 -0.123386 1.260324 -2.285669 10 6 0 -1.347006 1.447780 -0.481162 11 8 0 -1.380686 -2.670885 -0.498812 12 8 0 -1.377277 2.672620 -0.498997 13 6 0 2.261946 1.179258 0.469610 14 6 0 1.557071 0.732812 1.532380 15 6 0 1.556135 -0.734717 1.532413 16 6 0 2.260440 -1.182111 0.469663 17 1 0 2.446538 2.212582 0.200217 18 1 0 1.066143 1.347550 2.279403 19 1 0 1.064424 -1.348796 2.279464 20 1 0 2.443715 -2.215681 0.200318 21 6 0 2.794796 -0.001784 -0.298991 22 1 0 2.471874 -0.001601 -1.350601 23 1 0 3.895993 -0.002486 -0.323342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086670 0.000000 3 C 1.343132 2.136297 0.000000 4 H 2.136297 2.518676 1.086670 0.000000 5 C 2.469117 3.476489 1.486506 2.190267 0.000000 6 C 2.869221 3.953096 2.535191 3.498820 1.485192 7 H 3.952803 5.037886 3.498443 4.362525 2.188294 8 C 2.535191 3.498820 2.869221 3.953096 2.468866 9 H 3.498444 4.362525 3.952803 5.037886 3.476063 10 C 1.486506 2.190267 2.469117 3.476489 2.893864 11 O 3.575145 4.495097 2.367411 2.597563 1.225344 12 O 2.367411 2.597563 3.575145 4.495097 4.118841 13 C 4.341150 4.901057 4.692250 5.474291 4.564435 14 C 3.730516 4.157669 3.985949 4.580650 4.152821 15 C 3.985957 4.580665 3.730513 4.157665 3.605424 16 C 4.692255 5.474300 4.341153 4.901063 3.741732 17 H 4.766028 5.222178 5.353762 6.198751 5.315541 18 H 3.613364 3.750914 4.083855 4.567324 4.610506 19 H 4.083869 4.567349 3.613360 3.750909 3.667953 20 H 5.353768 6.198763 4.766035 5.222193 3.929393 21 C 4.967487 5.740122 4.967488 5.740125 4.391922 22 H 4.959655 5.841964 4.959660 5.841972 4.176192 23 H 6.049713 6.785369 6.049715 6.785371 5.442174 6 7 8 9 10 6 C 0.000000 7 H 1.086432 0.000000 8 C 1.344052 2.137336 0.000000 9 H 2.137336 2.520638 1.086432 0.000000 10 C 2.468866 3.476063 1.485192 2.188294 0.000000 11 O 2.369161 2.599811 3.576992 4.497561 4.118841 12 O 3.576992 4.497561 2.369161 2.599811 1.225344 13 C 3.971425 4.386351 3.549426 3.645263 3.741738 14 C 4.013406 4.623712 3.759660 4.204724 3.605439 15 C 3.759646 4.204703 4.013405 4.623714 4.152831 16 C 3.549412 3.645241 3.971415 4.386339 4.564434 17 H 4.556858 4.985276 3.848785 3.700127 3.929399 18 H 4.629399 5.390626 4.219879 4.718312 3.667977 19 H 4.219859 4.718282 4.629397 5.390625 4.610519 20 H 3.848764 3.700093 4.556842 4.985253 5.315536 21 C 3.699444 3.749082 3.699442 3.749079 4.391918 22 H 3.178836 3.033524 3.178828 3.033509 4.176179 23 H 4.731024 4.647672 4.731022 4.647669 5.442170 11 12 13 14 15 11 O 0.000000 12 O 5.343506 0.000000 13 C 5.387969 4.051206 0.000000 14 C 4.933691 4.061988 1.351164 0.000000 15 C 4.061963 4.933708 2.300222 1.467529 0.000000 16 C 4.051197 5.387971 2.361370 2.300222 1.351164 17 H 6.243760 3.914345 1.083700 2.180718 3.354719 18 H 5.463815 3.930092 2.175688 1.084877 2.265816 19 H 3.930052 5.463839 3.331770 2.265817 1.084877 20 H 3.914337 6.243758 3.410451 3.354719 2.180718 21 C 4.959706 4.959701 1.506498 2.329273 2.329273 22 H 4.763700 4.763680 2.179832 3.112524 3.112524 23 H 5.915614 5.915608 2.166888 3.074886 3.074886 16 17 18 19 20 16 C 0.000000 17 H 3.410451 0.000000 18 H 3.331770 2.641360 0.000000 19 H 2.175688 4.349359 2.696346 0.000000 20 H 1.083700 4.428265 4.349358 2.641360 0.000000 21 C 1.506498 2.296500 3.384828 3.384828 2.296500 22 H 2.179833 2.703385 4.119857 4.119857 2.703386 23 H 2.166888 2.698437 4.074915 4.074915 2.698437 21 22 23 21 C 0.000000 22 H 1.100074 0.000000 23 H 1.101466 1.755956 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 1.867347 0.671562 -1.034830 2 1 0 2.200167 1.259334 -1.886069 3 6 0 1.867343 -0.671569 -1.034831 4 1 0 2.200159 -1.259342 -1.886069 5 6 0 1.419755 -1.446934 0.151834 6 6 0 0.952736 -0.672027 1.329632 7 1 0 0.628889 -1.260318 2.183665 8 6 0 0.952741 0.672026 1.329633 9 1 0 0.628898 1.260319 2.183665 10 6 0 1.419764 1.446930 0.151834 11 8 0 1.453986 -2.671755 0.162260 12 8 0 1.454005 2.671751 0.162261 13 6 0 -2.310475 1.180691 0.029207 14 6 0 -1.860419 0.733757 -1.163832 15 6 0 -1.860420 -0.733773 -1.163815 16 6 0 -2.310478 -1.180678 0.029235 17 1 0 -2.429758 2.214142 0.332778 18 1 0 -1.547916 1.348155 -2.001575 19 1 0 -1.547919 -1.348191 -2.001544 20 1 0 -2.429764 -2.214122 0.332829 21 6 0 -2.659388 0.000017 0.897427 22 1 0 -2.110251 0.000028 1.850639 23 1 0 -3.727471 0.000021 1.166548 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9948291 0.7172989 0.5435826 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 728.2879452142 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= 5.77D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Trans_states_complab\reactants_B3LYP_fromIRC_E_MOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000032 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) = -575.554787757 A.U. after 9 cycles NFock= 9 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 -0.000065709 0.000027021 0.000035344 2 1 0.000021638 -0.000030050 -0.000010038 3 6 -0.000065844 -0.000026935 0.000035272 4 1 0.000021663 0.000030022 -0.000010050 5 6 0.000057938 0.000020058 -0.000013353 6 6 -0.000124754 0.000002069 -0.000130800 7 1 -0.000062799 0.000049966 -0.000010291 8 6 -0.000124694 -0.000001929 -0.000130757 9 1 -0.000062839 -0.000049879 -0.000010245 10 6 0.000057635 -0.000020124 -0.000013544 11 8 0.000008459 -0.000033612 0.000016402 12 8 0.000008599 0.000033604 0.000016465 13 6 -0.000123052 -0.000173485 0.000007561 14 6 0.000138068 -0.000051759 -0.000119771 15 6 0.000138163 0.000051563 -0.000119786 16 6 -0.000122845 0.000173642 0.000007574 17 1 0.000019940 0.000090996 -0.000022410 18 1 -0.000071685 0.000061823 0.000086045 19 1 -0.000071762 -0.000061723 0.000086052 20 1 0.000019825 -0.000091026 -0.000022409 21 6 0.000463081 -0.000000227 0.000101564 22 1 -0.000042984 -0.000000021 0.000320717 23 1 -0.000016043 0.000000006 -0.000099542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000463081 RMS 0.000097672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000239465 RMS 0.000052868 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 2 3 4 5 6 7 DE= -8.24D-06 DEPred=-5.22D-06 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-02 DXNew= 7.1352D-01 6.3139D-02 Trust test= 1.58D+00 RLast= 2.10D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00230 0.00317 0.00667 0.00781 0.00975 Eigenvalues --- 0.01175 0.01235 0.01464 0.01649 0.01671 Eigenvalues --- 0.01785 0.01840 0.01943 0.02002 0.02191 Eigenvalues --- 0.02256 0.03232 0.03462 0.03492 0.03878 Eigenvalues --- 0.04797 0.05901 0.07305 0.09665 0.10956 Eigenvalues --- 0.11649 0.13712 0.15107 0.15995 0.15999 Eigenvalues --- 0.15999 0.16000 0.16057 0.16546 0.17128 Eigenvalues --- 0.18742 0.21998 0.22514 0.24994 0.25045 Eigenvalues --- 0.28848 0.30124 0.30533 0.30804 0.31001 Eigenvalues --- 0.31930 0.32377 0.32485 0.33330 0.33527 Eigenvalues --- 0.33980 0.34466 0.34737 0.36616 0.36680 Eigenvalues --- 0.36813 0.39040 0.45600 0.49593 0.55383 Eigenvalues --- 0.60185 0.91519 1.00167 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.75759420D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.55653 -1.42784 -0.10840 -0.02029 Iteration 1 RMS(Cart)= 0.00888373 RMS(Int)= 0.00000847 Iteration 2 RMS(Cart)= 0.00001314 RMS(Int)= 0.00000605 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05351 -0.00003 -0.00049 0.00018 -0.00031 2.05320 R2 2.53815 0.00000 0.00027 -0.00022 0.00005 2.53820 R3 2.80909 0.00004 0.00040 0.00003 0.00043 2.80952 R4 2.05351 -0.00003 -0.00049 0.00018 -0.00031 2.05320 R5 2.80909 0.00004 0.00040 0.00003 0.00043 2.80952 R6 2.80661 0.00001 0.00009 -0.00002 0.00008 2.80668 R7 2.31556 0.00003 -0.00014 0.00000 -0.00014 2.31542 R8 2.05306 -0.00008 -0.00052 0.00021 -0.00033 2.05273 R9 2.53989 -0.00008 0.00002 -0.00011 -0.00011 2.53978 R10 6.00713 0.00012 0.01608 0.01868 0.03476 6.04189 R11 5.73253 0.00007 0.01533 0.01485 0.03018 5.76271 R12 2.05306 -0.00008 -0.00052 0.00021 -0.00033 2.05273 R13 2.80661 0.00001 0.00009 -0.00002 0.00008 2.80668 R14 6.00711 0.00012 0.01608 0.01867 0.03476 6.04187 R15 5.73250 0.00007 0.01532 0.01485 0.03018 5.76268 R16 2.31556 0.00003 -0.00014 0.00000 -0.00014 2.31542 R17 2.55333 -0.00007 -0.00099 0.00036 -0.00064 2.55269 R18 2.04790 0.00010 0.00100 -0.00026 0.00074 2.04864 R19 2.84687 -0.00005 -0.00020 0.00008 -0.00012 2.84675 R20 2.77323 -0.00003 -0.00001 -0.00005 -0.00006 2.77316 R21 2.05012 0.00013 0.00086 -0.00004 0.00082 2.05094 R22 2.55333 -0.00007 -0.00099 0.00036 -0.00064 2.55269 R23 2.05012 0.00013 0.00086 -0.00004 0.00082 2.05094 R24 2.04790 0.00010 0.00100 -0.00026 0.00074 2.04864 R25 2.84687 -0.00005 -0.00020 0.00008 -0.00012 2.84675 R26 2.07884 0.00002 0.00038 0.00026 0.00065 2.07948 R27 2.08147 -0.00001 -0.00143 0.00029 -0.00113 2.08033 A1 2.14230 -0.00001 0.00019 -0.00015 0.00004 2.14234 A2 2.02131 0.00002 -0.00046 0.00036 -0.00010 2.02121 A3 2.11953 -0.00001 0.00028 -0.00021 0.00007 2.11960 A4 2.14230 -0.00001 0.00019 -0.00015 0.00004 2.14234 A5 2.11953 -0.00001 0.00028 -0.00021 0.00007 2.11960 A6 2.02131 0.00002 -0.00046 0.00036 -0.00010 2.02121 A7 2.04384 0.00000 -0.00067 0.00043 -0.00024 2.04360 A8 2.11737 -0.00001 0.00015 -0.00018 -0.00003 2.11734 A9 2.12183 0.00001 0.00053 -0.00024 0.00028 2.12212 A10 2.02039 0.00003 -0.00052 0.00040 -0.00011 2.02028 A11 2.11970 0.00001 0.00040 -0.00022 0.00018 2.11988 A12 2.14513 -0.00003 0.00045 -0.00049 -0.00003 2.14509 A13 2.14301 -0.00004 0.00011 -0.00017 -0.00007 2.14293 A14 2.14301 -0.00004 0.00011 -0.00017 -0.00007 2.14293 A15 2.11970 0.00001 0.00040 -0.00022 0.00018 2.11988 A16 2.02039 0.00003 -0.00052 0.00040 -0.00011 2.02028 A17 2.14512 -0.00003 0.00045 -0.00049 -0.00003 2.14509 A18 2.04384 0.00000 -0.00067 0.00043 -0.00024 2.04360 A19 2.11737 -0.00001 0.00015 -0.00018 -0.00003 2.11734 A20 2.12183 0.00001 0.00053 -0.00024 0.00028 2.12212 A21 2.21360 0.00000 0.00062 -0.00024 0.00038 2.21398 A22 1.90369 0.00001 -0.00058 0.00055 -0.00003 1.90366 A23 2.16572 -0.00001 -0.00005 -0.00029 -0.00035 2.16538 A24 1.90791 0.00000 0.00029 -0.00023 0.00005 1.90797 A25 2.20241 0.00001 -0.00015 0.00028 0.00012 2.20253 A26 2.17285 -0.00001 -0.00013 -0.00005 -0.00017 2.17268 A27 1.90791 0.00000 0.00029 -0.00023 0.00005 1.90797 A28 2.17285 -0.00001 -0.00013 -0.00005 -0.00017 2.17268 A29 2.20241 0.00001 -0.00015 0.00028 0.00012 2.20253 A30 2.21360 0.00000 0.00062 -0.00024 0.00038 2.21398 A31 1.90369 0.00001 -0.00058 0.00055 -0.00003 1.90366 A32 2.16572 -0.00001 -0.00005 -0.00029 -0.00035 2.16538 A33 1.80129 -0.00001 0.00059 -0.00059 -0.00002 1.80127 A34 1.96466 0.00000 -0.00242 -0.00070 -0.00313 1.96153 A35 1.94485 0.00004 0.00259 0.00119 0.00378 1.94863 A36 1.96466 0.00000 -0.00242 -0.00070 -0.00313 1.96153 A37 1.94485 0.00004 0.00259 0.00119 0.00378 1.94863 A38 1.84662 -0.00006 -0.00077 -0.00033 -0.00109 1.84553 A39 0.70095 -0.00004 -0.00203 -0.00215 -0.00416 0.69680 A40 1.91662 0.00024 0.00248 0.00278 0.00525 1.92186 A41 0.70095 -0.00004 -0.00203 -0.00215 -0.00416 0.69680 A42 0.85691 -0.00007 -0.00248 -0.00246 -0.00492 0.85199 A43 2.14821 0.00021 0.00171 0.00187 0.00358 2.15179 A44 1.91662 0.00024 0.00248 0.00278 0.00524 1.92187 A45 2.14823 0.00021 0.00170 0.00187 0.00357 2.15180 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12957 0.00002 0.00064 0.00042 0.00106 3.13063 D3 -3.12957 -0.00002 -0.00064 -0.00042 -0.00106 -3.13063 D4 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D5 3.13671 0.00000 0.00004 -0.00030 -0.00026 3.13645 D6 -0.02289 0.00000 0.00067 0.00009 0.00076 -0.02213 D7 -0.01612 0.00001 0.00065 0.00009 0.00073 -0.01539 D8 3.10747 0.00001 0.00127 0.00048 0.00175 3.10922 D9 0.01612 -0.00001 -0.00064 -0.00009 -0.00074 0.01538 D10 -3.10747 -0.00001 -0.00128 -0.00046 -0.00174 -3.10921 D11 -3.13671 0.00000 -0.00004 0.00030 0.00026 -3.13645 D12 0.02288 0.00000 -0.00067 -0.00007 -0.00074 0.02214 D13 3.13953 -0.00001 0.00205 -0.00110 0.00094 3.14047 D14 -0.01612 0.00001 0.00064 0.00009 0.00074 -0.01539 D15 1.65543 0.00001 0.00203 0.00054 0.00256 1.65799 D16 -0.02011 -0.00001 0.00268 -0.00073 0.00194 -0.01817 D17 3.10742 0.00001 0.00127 0.00046 0.00174 3.10916 D18 -1.50421 0.00001 0.00266 0.00091 0.00356 -1.50065 D19 -3.12653 -0.00002 0.00151 -0.00129 0.00022 -3.12631 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.12653 0.00002 -0.00151 0.00128 -0.00022 3.12631 D23 -2.50397 -0.00003 -0.00078 0.00010 -0.00068 -2.50465 D24 -0.44081 0.00004 -0.00050 0.00032 -0.00019 -0.44100 D25 0.01612 -0.00001 -0.00064 -0.00009 -0.00073 0.01539 D26 -3.10742 -0.00001 -0.00127 -0.00048 -0.00175 -3.10917 D27 -3.13953 0.00001 -0.00205 0.00111 -0.00094 -3.14047 D28 0.02012 0.00001 -0.00267 0.00071 -0.00196 0.01816 D29 -1.65544 -0.00001 -0.00203 -0.00053 -0.00256 -1.65800 D30 1.50420 -0.00001 -0.00265 -0.00093 -0.00358 1.50062 D31 2.50397 0.00003 0.00078 -0.00010 0.00068 2.50465 D32 0.44084 -0.00004 0.00050 -0.00032 0.00018 0.44103 D33 -3.13645 -0.00001 0.00056 -0.00011 0.00045 -3.13600 D34 0.00138 0.00001 0.00212 0.00000 0.00212 0.00349 D35 -0.01406 -0.00002 -0.00042 0.00122 0.00080 -0.01326 D36 3.12377 -0.00001 0.00114 0.00132 0.00246 3.12623 D37 0.02136 0.00004 0.00064 -0.00185 -0.00121 0.02015 D38 2.14415 0.00003 -0.00321 -0.00344 -0.00665 2.13751 D39 -2.06763 -0.00002 -0.00404 -0.00351 -0.00755 -2.07518 D40 -3.13878 0.00002 -0.00030 -0.00057 -0.00087 -3.13965 D41 -1.01599 0.00002 -0.00415 -0.00216 -0.00630 -1.02230 D42 1.05541 -0.00004 -0.00498 -0.00223 -0.00721 1.04820 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 3.13791 0.00002 0.00152 0.00011 0.00163 3.13954 D45 -3.13791 -0.00002 -0.00152 -0.00011 -0.00163 -3.13954 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 3.13645 0.00001 -0.00056 0.00011 -0.00045 3.13600 D48 0.01406 0.00002 0.00042 -0.00122 -0.00080 0.01326 D49 -0.00138 -0.00001 -0.00212 0.00000 -0.00212 -0.00349 D50 -3.12377 0.00001 -0.00114 -0.00132 -0.00246 -3.12624 D51 -0.02136 -0.00004 -0.00064 0.00185 0.00121 -0.02015 D52 -2.14415 -0.00003 0.00321 0.00344 0.00665 -2.13751 D53 2.06763 0.00002 0.00404 0.00351 0.00755 2.07518 D54 3.13878 -0.00002 0.00030 0.00057 0.00087 3.13965 D55 1.01599 -0.00002 0.00415 0.00216 0.00630 1.02230 D56 -1.05541 0.00004 0.00498 0.00223 0.00721 -1.04820 D57 -1.24019 0.00000 0.00166 0.00134 0.00299 -1.23720 D58 -1.53237 -0.00003 0.00217 0.00168 0.00384 -1.52854 D59 -0.78690 0.00001 0.00084 0.00035 0.00119 -0.78571 D60 -0.49473 0.00004 0.00034 0.00000 0.00035 -0.49438 D61 0.78689 -0.00001 -0.00084 -0.00034 -0.00118 0.78570 D62 0.49471 -0.00004 -0.00033 0.00000 -0.00034 0.49437 D63 1.24018 0.00000 -0.00166 -0.00133 -0.00298 1.23720 D64 1.53235 0.00003 -0.00217 -0.00168 -0.00383 1.52852 D65 2.91494 -0.00001 0.00041 0.00050 0.00090 2.91584 D66 2.62276 -0.00004 0.00092 0.00084 0.00175 2.62451 D67 -2.91495 0.00001 -0.00041 -0.00049 -0.00090 -2.91585 D68 -2.62278 0.00004 -0.00092 -0.00084 -0.00174 -2.62452 Item Value Threshold Converged? Maximum Force 0.000239 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.027358 0.001800 NO RMS Displacement 0.008876 0.001200 NO Predicted change in Energy=-9.088857D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.061597 0.672918 0.572780 2 1 0 -2.576472 1.260993 1.327473 3 6 0 -2.062457 -0.670238 0.572824 4 1 0 -2.578085 -1.257603 1.327556 5 6 0 -1.359301 -1.446298 -0.482487 6 6 0 -0.639151 -0.671638 -1.525178 7 1 0 -0.132300 -1.260121 -2.284618 8 6 0 -0.638292 0.672356 -1.525224 9 1 0 -0.130688 1.260139 -2.284703 10 6 0 -1.357451 1.448006 -0.482585 11 8 0 -1.389658 -2.671077 -0.499187 12 8 0 -1.386230 2.672822 -0.499359 13 6 0 2.275022 1.179192 0.472397 14 6 0 1.567116 0.732789 1.532740 15 6 0 1.566184 -0.734706 1.532775 16 6 0 2.273522 -1.182059 0.472455 17 1 0 2.461006 2.212781 0.203403 18 1 0 1.072448 1.347622 2.277846 19 1 0 1.070735 -1.348873 2.277912 20 1 0 2.458192 -2.215896 0.203511 21 6 0 2.809261 -0.001792 -0.295209 22 1 0 2.481933 -0.001609 -1.345814 23 1 0 3.909716 -0.002492 -0.325251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086504 0.000000 3 C 1.343156 2.136202 0.000000 4 H 2.136202 2.518597 1.086504 0.000000 5 C 2.469389 3.476620 1.486734 2.190274 0.000000 6 C 2.869252 3.952960 2.535235 3.498702 1.485233 7 H 3.952663 5.037578 3.498349 4.362302 2.188120 8 C 2.535235 3.498702 2.869252 3.952960 2.468976 9 H 3.498349 4.362302 3.952663 5.037579 3.475956 10 C 1.486734 2.190274 2.469389 3.476620 2.894304 11 O 3.575320 4.495151 2.367535 2.597548 1.225269 12 O 2.367535 2.597548 3.575320 4.495151 4.119242 13 C 4.367225 4.926950 4.716376 5.497446 4.584027 14 C 3.754020 4.182158 4.007958 4.602874 4.168150 15 C 4.007965 4.602885 3.754024 4.182164 3.622997 16 C 4.716382 5.497454 4.367236 4.926966 3.765520 17 H 4.791821 5.248391 5.376801 6.220910 5.334233 18 H 3.631077 3.771648 4.099572 4.584391 4.619397 19 H 4.099588 4.584414 3.631083 3.771657 3.678909 20 H 5.376811 6.220924 4.791839 5.248418 3.954255 21 C 4.993385 5.764880 4.993389 5.764887 4.415719 22 H 4.977917 5.859018 4.977923 5.859029 4.193750 23 H 6.076119 6.811647 6.076124 6.811655 5.465514 6 7 8 9 10 6 C 0.000000 7 H 1.086259 0.000000 8 C 1.343993 2.137095 0.000000 9 H 2.137095 2.520261 1.086259 0.000000 10 C 2.468976 3.475956 1.485233 2.188120 0.000000 11 O 2.369320 2.599906 3.577128 4.497503 4.119242 12 O 3.577128 4.497503 2.369320 2.599906 1.225269 13 C 3.988519 4.398475 3.568581 3.660000 3.765516 14 C 4.023790 4.629463 3.770758 4.211117 3.623004 15 C 3.770750 4.211104 4.023791 4.629462 4.168159 16 C 3.568576 3.659990 3.988512 4.398463 4.584027 17 H 4.573711 4.997652 3.868682 3.716863 3.954247 18 H 4.633571 5.391458 4.224447 4.719327 3.678922 19 H 4.224435 4.719306 4.633571 5.391458 4.619412 20 H 3.868674 3.716846 4.573700 4.997633 5.334233 21 C 3.721970 3.767482 3.721966 3.767474 4.415712 22 H 3.197230 3.049495 3.197221 3.049478 4.193736 23 H 4.751818 4.664616 4.751813 4.664607 5.465505 11 12 13 14 15 11 O 0.000000 12 O 5.343900 0.000000 13 C 5.403556 4.071856 0.000000 14 C 4.945456 4.076200 1.350826 0.000000 15 C 4.076199 4.945459 2.299969 1.467495 0.000000 16 C 4.071873 5.403547 2.361251 2.299969 1.350826 17 H 6.258858 3.937860 1.084091 2.180952 3.354939 18 H 5.470267 3.938798 2.175821 1.085311 2.266053 19 H 3.938786 5.470279 3.331862 2.266053 1.085311 20 H 3.937883 6.258848 3.410641 3.354939 2.180952 21 C 4.979719 4.979697 1.506437 2.328933 2.328933 22 H 4.778290 4.778259 2.177842 3.108425 3.108425 23 H 5.935905 5.935880 2.169066 3.079050 3.079050 16 17 18 19 20 16 C 0.000000 17 H 3.410641 0.000000 18 H 3.331862 2.641951 0.000000 19 H 2.175821 4.349922 2.696496 0.000000 20 H 1.084091 4.428678 4.349922 2.641951 0.000000 21 C 1.506437 2.296569 3.384974 3.384974 2.296569 22 H 2.177842 2.702597 4.115579 4.115579 2.702598 23 H 2.169065 2.699198 4.080321 4.080320 2.699198 21 22 23 21 C 0.000000 22 H 1.100416 0.000000 23 H 1.100866 1.755025 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 1.880111 0.671584 -1.033277 2 1 0 2.214720 1.259307 -1.883636 3 6 0 1.880116 -0.671572 -1.033278 4 1 0 2.214730 -1.259290 -1.883637 5 6 0 1.428639 -1.447149 0.152061 6 6 0 0.958740 -0.671996 1.328603 7 1 0 0.633009 -1.260131 2.181806 8 6 0 0.958737 0.671998 1.328605 9 1 0 0.633002 1.260130 2.181809 10 6 0 1.428632 1.447156 0.152065 11 8 0 1.461198 -2.671946 0.161808 12 8 0 1.461172 2.671954 0.161810 13 6 0 -2.325403 1.180622 0.028413 14 6 0 -1.871163 0.733734 -1.162674 15 6 0 -1.871162 -0.733761 -1.162661 16 6 0 -2.325401 -1.180629 0.028434 17 1 0 -2.446310 2.214338 0.331838 18 1 0 -1.554109 1.348227 -1.999199 19 1 0 -1.554107 -1.348269 -1.999175 20 1 0 -2.446307 -2.214340 0.331878 21 6 0 -2.676385 0.000004 0.895769 22 1 0 -2.123726 0.000013 1.847338 23 1 0 -3.742635 0.000006 1.169660 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9953408 0.7106275 0.5395397 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 727.1881737565 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= 5.77D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Trans_states_complab\reactants_B3LYP_fromIRC_E_MOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000103 -0.000003 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -575.554799654 A.U. after 10 cycles NFock= 10 Conv=0.50D-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 0.000055867 -0.000000723 -0.000081276 2 1 -0.000048033 0.000022639 0.000064041 3 6 0.000056478 0.000000654 -0.000080850 4 1 -0.000047981 -0.000022582 0.000064101 5 6 0.000048281 0.000214788 0.000141226 6 6 -0.000188085 -0.000018237 -0.000109242 7 1 0.000026593 -0.000005225 -0.000083281 8 6 -0.000188525 0.000018460 -0.000109492 9 1 0.000026521 0.000005184 -0.000083331 10 6 0.000049719 -0.000214707 0.000142428 11 8 0.000012916 -0.000054650 -0.000024771 12 8 0.000012378 0.000054534 -0.000025191 13 6 0.000275619 0.000211356 -0.000131971 14 6 -0.000238851 0.000167489 0.000232885 15 6 -0.000239115 -0.000167153 0.000232889 16 6 0.000275355 -0.000211760 -0.000132006 17 1 -0.000073525 -0.000155572 0.000043024 18 1 0.000097146 -0.000095322 -0.000091549 19 1 0.000097271 0.000095193 -0.000091533 20 1 -0.000073308 0.000155664 0.000043019 21 6 -0.000184223 0.000000159 -0.000361680 22 1 0.000000834 -0.000000035 0.000334719 23 1 0.000246669 -0.000000155 0.000107841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361680 RMS 0.000137776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000243663 RMS 0.000059581 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 2 3 4 5 6 7 8 DE= -1.19D-05 DEPred=-9.09D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 7.05D-02 DXNew= 7.1352D-01 2.1163D-01 Trust test= 1.31D+00 RLast= 7.05D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00188 0.00230 0.00670 0.00781 0.00975 Eigenvalues --- 0.01194 0.01235 0.01474 0.01649 0.01677 Eigenvalues --- 0.01785 0.01840 0.01957 0.02001 0.02256 Eigenvalues --- 0.02268 0.03233 0.03461 0.03470 0.03890 Eigenvalues --- 0.04911 0.05966 0.07603 0.09648 0.10958 Eigenvalues --- 0.11671 0.13956 0.14847 0.15995 0.15999 Eigenvalues --- 0.16000 0.16003 0.16073 0.16546 0.17230 Eigenvalues --- 0.18688 0.21998 0.22514 0.24995 0.25080 Eigenvalues --- 0.28856 0.30124 0.30548 0.30872 0.31001 Eigenvalues --- 0.31953 0.32389 0.32485 0.33361 0.33764 Eigenvalues --- 0.34150 0.34466 0.34837 0.36616 0.36718 Eigenvalues --- 0.36813 0.40411 0.45690 0.49593 0.55792 Eigenvalues --- 0.61576 0.92139 1.00167 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.08812313D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.82082 -1.62737 0.78825 0.01781 0.00049 Iteration 1 RMS(Cart)= 0.00595237 RMS(Int)= 0.00000552 Iteration 2 RMS(Cart)= 0.00000715 RMS(Int)= 0.00000447 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05320 0.00008 0.00005 0.00006 0.00010 2.05330 R2 2.53820 -0.00004 -0.00015 0.00007 -0.00008 2.53811 R3 2.80952 -0.00005 0.00023 -0.00021 0.00003 2.80955 R4 2.05320 0.00008 0.00005 0.00006 0.00011 2.05330 R5 2.80952 -0.00005 0.00023 -0.00021 0.00003 2.80955 R6 2.80668 -0.00002 0.00011 -0.00003 0.00007 2.80676 R7 2.31542 0.00005 -0.00016 0.00004 -0.00011 2.31531 R8 2.05273 0.00006 0.00004 0.00006 0.00009 2.05282 R9 2.53978 -0.00011 -0.00015 0.00005 -0.00011 2.53967 R10 6.04189 0.00003 0.02041 0.00737 0.02778 6.06967 R11 5.76271 0.00008 0.01745 0.00962 0.02708 5.78979 R12 2.05273 0.00006 0.00004 0.00006 0.00009 2.05282 R13 2.80668 -0.00002 0.00011 -0.00003 0.00007 2.80676 R14 6.04187 0.00003 0.02041 0.00737 0.02778 6.06965 R15 5.76268 0.00008 0.01745 0.00963 0.02708 5.78976 R16 2.31542 0.00005 -0.00016 0.00004 -0.00011 2.31531 R17 2.55269 0.00019 -0.00001 -0.00005 -0.00006 2.55263 R18 2.04864 -0.00017 0.00001 -0.00020 -0.00019 2.04844 R19 2.84675 0.00003 0.00011 0.00002 0.00013 2.84689 R20 2.77316 0.00009 0.00003 0.00052 0.00055 2.77371 R21 2.05094 -0.00016 0.00012 -0.00035 -0.00023 2.05071 R22 2.55269 0.00019 -0.00001 -0.00005 -0.00006 2.55263 R23 2.05094 -0.00016 0.00012 -0.00035 -0.00023 2.05071 R24 2.04864 -0.00017 0.00001 -0.00020 -0.00019 2.04844 R25 2.84675 0.00003 0.00011 0.00002 0.00013 2.84689 R26 2.07948 -0.00009 0.00045 -0.00038 0.00007 2.07955 R27 2.08033 0.00024 -0.00027 0.00034 0.00007 2.08041 A1 2.14234 -0.00001 -0.00001 0.00005 0.00004 2.14237 A2 2.02121 0.00004 0.00005 -0.00002 0.00003 2.02123 A3 2.11960 -0.00003 -0.00004 -0.00002 -0.00006 2.11953 A4 2.14234 -0.00001 -0.00001 0.00005 0.00004 2.14237 A5 2.11960 -0.00003 -0.00004 -0.00002 -0.00006 2.11953 A6 2.02121 0.00004 0.00005 -0.00002 0.00003 2.02123 A7 2.04360 0.00005 0.00005 0.00009 0.00014 2.04374 A8 2.11734 0.00001 -0.00006 0.00007 0.00002 2.11736 A9 2.12212 -0.00006 0.00002 -0.00017 -0.00015 2.12197 A10 2.02028 0.00007 0.00009 0.00008 0.00017 2.02045 A11 2.11988 -0.00002 -0.00001 -0.00006 -0.00007 2.11982 A12 2.14509 -0.00011 -0.00033 -0.00194 -0.00227 2.14282 A13 2.14293 -0.00005 -0.00007 -0.00001 -0.00010 2.14284 A14 2.14293 -0.00005 -0.00007 -0.00002 -0.00010 2.14284 A15 2.11988 -0.00002 -0.00001 -0.00006 -0.00007 2.11982 A16 2.02028 0.00007 0.00009 0.00008 0.00017 2.02045 A17 2.14509 -0.00011 -0.00033 -0.00195 -0.00228 2.14281 A18 2.04360 0.00005 0.00005 0.00009 0.00014 2.04374 A19 2.11734 0.00001 -0.00006 0.00007 0.00002 2.11736 A20 2.12212 -0.00006 0.00002 -0.00017 -0.00015 2.12197 A21 2.21398 -0.00004 0.00014 0.00004 0.00018 2.21416 A22 1.90366 0.00003 0.00028 -0.00040 -0.00012 1.90355 A23 2.16538 0.00001 -0.00040 0.00037 -0.00004 2.16534 A24 1.90797 -0.00003 -0.00009 0.00012 0.00002 1.90799 A25 2.20253 0.00002 0.00026 -0.00017 0.00009 2.20263 A26 2.17268 0.00001 -0.00017 0.00005 -0.00012 2.17256 A27 1.90797 -0.00003 -0.00009 0.00012 0.00002 1.90799 A28 2.17268 0.00001 -0.00017 0.00005 -0.00012 2.17256 A29 2.20253 0.00002 0.00026 -0.00017 0.00009 2.20263 A30 2.21398 -0.00004 0.00014 0.00004 0.00018 2.21416 A31 1.90366 0.00003 0.00028 -0.00040 -0.00012 1.90355 A32 2.16538 0.00001 -0.00040 0.00037 -0.00004 2.16534 A33 1.80127 0.00001 -0.00033 0.00057 0.00024 1.80150 A34 1.96153 0.00001 -0.00141 -0.00059 -0.00200 1.95953 A35 1.94863 -0.00004 0.00184 -0.00022 0.00162 1.95025 A36 1.96153 0.00001 -0.00141 -0.00059 -0.00200 1.95953 A37 1.94863 -0.00004 0.00184 -0.00022 0.00162 1.95025 A38 1.84553 0.00005 -0.00045 0.00097 0.00052 1.84605 A39 0.69680 -0.00002 -0.00240 -0.00101 -0.00339 0.69340 A40 1.92186 0.00010 0.00301 0.00110 0.00410 1.92596 A41 0.69680 -0.00002 -0.00240 -0.00101 -0.00339 0.69340 A42 0.85199 -0.00005 -0.00282 -0.00150 -0.00431 0.84768 A43 2.15179 0.00012 0.00206 0.00098 0.00304 2.15482 A44 1.92187 0.00010 0.00301 0.00110 0.00410 1.92596 A45 2.15180 0.00012 0.00206 0.00098 0.00303 2.15483 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13063 0.00002 0.00037 -0.00017 0.00019 3.13082 D3 -3.13063 -0.00002 -0.00036 0.00015 -0.00021 -3.13084 D4 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D5 3.13645 0.00002 -0.00006 0.00058 0.00052 3.13697 D6 -0.02213 0.00001 0.00058 0.00032 0.00090 -0.02123 D7 -0.01539 0.00003 0.00028 0.00044 0.00072 -0.01467 D8 3.10922 0.00003 0.00092 0.00018 0.00110 3.11032 D9 0.01538 -0.00003 -0.00029 -0.00040 -0.00069 0.01469 D10 -3.10921 -0.00003 -0.00091 -0.00024 -0.00115 -3.11036 D11 -3.13645 -0.00002 0.00005 -0.00056 -0.00051 -3.13696 D12 0.02214 -0.00001 -0.00056 -0.00040 -0.00097 0.02117 D13 3.14047 -0.00002 -0.00010 0.00028 0.00018 3.14065 D14 -0.01539 0.00003 0.00029 0.00041 0.00070 -0.01469 D15 1.65799 -0.00005 0.00107 -0.00060 0.00047 1.65846 D16 -0.01817 -0.00002 0.00052 0.00012 0.00064 -0.01753 D17 3.10916 0.00003 0.00091 0.00025 0.00116 3.11032 D18 -1.50065 -0.00005 0.00169 -0.00076 0.00093 -1.49972 D19 -3.12631 -0.00006 -0.00042 -0.00014 -0.00056 -3.12687 D20 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.12631 0.00006 0.00041 0.00015 0.00057 3.12688 D23 -2.50465 -0.00002 -0.00025 -0.00018 -0.00043 -2.50508 D24 -0.44100 0.00006 0.00004 0.00032 0.00036 -0.44064 D25 0.01539 -0.00003 -0.00028 -0.00043 -0.00072 0.01467 D26 -3.10917 -0.00003 -0.00092 -0.00017 -0.00110 -3.11026 D27 -3.14047 0.00002 0.00011 -0.00030 -0.00019 -3.14066 D28 0.01816 0.00002 -0.00053 -0.00004 -0.00057 0.01759 D29 -1.65800 0.00005 -0.00107 0.00058 -0.00048 -1.65848 D30 1.50062 0.00005 -0.00170 0.00084 -0.00086 1.49976 D31 2.50465 0.00002 0.00025 0.00018 0.00043 2.50509 D32 0.44103 -0.00006 -0.00004 -0.00032 -0.00036 0.44067 D33 -3.13600 0.00000 0.00019 -0.00049 -0.00029 -3.13630 D34 0.00349 -0.00002 0.00062 -0.00114 -0.00053 0.00297 D35 -0.01326 0.00003 0.00123 0.00019 0.00142 -0.01184 D36 3.12623 0.00000 0.00165 -0.00047 0.00119 3.12742 D37 0.02015 -0.00004 -0.00187 -0.00028 -0.00215 0.01800 D38 2.13751 -0.00001 -0.00452 -0.00094 -0.00546 2.13205 D39 -2.07518 0.00003 -0.00478 -0.00026 -0.00504 -2.08022 D40 -3.13965 -0.00002 -0.00086 0.00037 -0.00050 -3.14015 D41 -1.02230 0.00001 -0.00351 -0.00029 -0.00380 -1.02610 D42 1.04820 0.00005 -0.00377 0.00039 -0.00338 1.04482 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 3.13954 -0.00003 0.00042 -0.00064 -0.00023 3.13931 D45 -3.13954 0.00003 -0.00042 0.00064 0.00023 -3.13931 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 3.13600 0.00000 -0.00019 0.00049 0.00029 3.13630 D48 0.01326 -0.00003 -0.00123 -0.00019 -0.00142 0.01184 D49 -0.00349 0.00002 -0.00062 0.00114 0.00053 -0.00297 D50 -3.12624 0.00000 -0.00165 0.00047 -0.00119 -3.12742 D51 -0.02015 0.00004 0.00187 0.00028 0.00215 -0.01800 D52 -2.13751 0.00001 0.00452 0.00094 0.00546 -2.13205 D53 2.07518 -0.00003 0.00478 0.00026 0.00504 2.08022 D54 3.13965 0.00002 0.00086 -0.00037 0.00050 3.14015 D55 1.02230 -0.00001 0.00351 0.00030 0.00380 1.02610 D56 -1.04820 -0.00005 0.00377 -0.00039 0.00338 -1.04482 D57 -1.23720 -0.00001 0.00168 0.00021 0.00188 -1.23532 D58 -1.52854 -0.00003 0.00214 0.00061 0.00274 -1.52580 D59 -0.78571 -0.00002 0.00060 -0.00015 0.00045 -0.78526 D60 -0.49438 0.00000 0.00014 -0.00055 -0.00040 -0.49478 D61 0.78570 0.00002 -0.00060 0.00016 -0.00044 0.78526 D62 0.49437 0.00000 -0.00013 0.00055 0.00041 0.49478 D63 1.23720 0.00001 -0.00167 -0.00021 -0.00187 1.23532 D64 1.52852 0.00003 -0.00214 -0.00060 -0.00273 1.52580 D65 2.91584 0.00000 0.00054 0.00019 0.00072 2.91656 D66 2.62451 -0.00001 0.00100 0.00058 0.00157 2.62609 D67 -2.91585 0.00000 -0.00054 -0.00018 -0.00071 -2.91656 D68 -2.62452 0.00001 -0.00100 -0.00057 -0.00156 -2.62609 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.018885 0.001800 NO RMS Displacement 0.005949 0.001200 NO Predicted change in Energy=-3.370101D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.068799 0.672905 0.571288 2 1 0 -2.583718 1.261043 1.325983 3 6 0 -2.069656 -0.670207 0.571335 4 1 0 -2.585325 -1.257635 1.326072 5 6 0 -1.366221 -1.446196 -0.483862 6 6 0 -0.646539 -0.671600 -1.526979 7 1 0 -0.139586 -1.260020 -2.286467 8 6 0 -0.645677 0.672333 -1.527023 9 1 0 -0.137972 1.260052 -2.286552 10 6 0 -1.364357 1.447921 -0.483952 11 8 0 -1.395525 -2.670948 -0.499960 12 8 0 -1.392135 2.672707 -0.500162 13 6 0 2.284196 1.179348 0.475013 14 6 0 1.572829 0.732925 1.532985 15 6 0 1.571900 -0.734861 1.533020 16 6 0 2.282702 -1.182234 0.475069 17 1 0 2.470922 2.212791 0.206379 18 1 0 1.075895 1.347583 2.276550 19 1 0 1.074189 -1.348854 2.276614 20 1 0 2.468121 -2.215925 0.206485 21 6 0 2.819254 -0.001800 -0.291909 22 1 0 2.489271 -0.001616 -1.341721 23 1 0 3.919686 -0.002497 -0.324149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086560 0.000000 3 C 1.343112 2.136230 0.000000 4 H 2.136230 2.518678 1.086560 0.000000 5 C 2.469320 3.476633 1.486748 2.190349 0.000000 6 C 2.869363 3.953121 2.535387 3.498889 1.485273 7 H 3.952825 5.037790 3.498583 4.362577 2.188306 8 C 2.535387 3.498889 2.869362 3.953120 2.468913 9 H 3.498583 4.362577 3.952825 5.037790 3.475926 10 C 1.486748 2.190349 2.469321 3.476633 2.894117 11 O 3.575223 4.495155 2.367507 2.597589 1.225209 12 O 2.367507 2.597589 3.575223 4.495155 4.119017 13 C 4.383414 4.942409 4.731402 5.511390 4.597659 14 C 3.766950 4.195072 4.020105 4.614692 4.177828 15 C 4.020127 4.614721 3.766955 4.195073 3.634056 16 C 4.731423 5.511415 4.383431 4.942426 3.782045 17 H 4.807647 5.263907 5.390892 6.234035 5.346801 18 H 3.640358 3.782040 4.107764 4.592940 4.624824 19 H 4.107800 4.592988 3.640371 3.782049 3.685825 20 H 5.390924 6.234072 4.807679 5.263944 3.971302 21 C 5.009331 5.779658 5.009332 5.779659 4.431854 22 H 4.989047 5.869086 4.989050 5.869090 4.205657 23 H 6.092612 6.827424 6.092614 6.827427 5.481841 6 7 8 9 10 6 C 0.000000 7 H 1.086306 0.000000 8 C 1.343933 2.137024 0.000000 9 H 2.137023 2.520072 1.086306 0.000000 10 C 2.468914 3.475927 1.485273 2.188305 0.000000 11 O 2.369207 2.599944 3.576962 4.497345 4.119018 12 O 3.576962 4.497345 2.369207 2.599944 1.225209 13 C 4.002897 4.410330 3.584602 3.674187 3.782022 14 C 4.032575 4.635991 3.780091 4.218242 3.634050 15 C 3.780088 4.218230 4.032581 4.635998 4.177837 16 C 3.584605 3.674182 4.002899 4.410326 4.597660 17 H 4.587243 5.008937 3.884699 3.732124 3.971266 18 H 4.637964 5.394266 4.229296 4.722609 3.685820 19 H 4.229291 4.722590 4.637973 5.394276 4.624844 20 H 3.884706 3.732118 4.587246 5.008929 5.346808 21 C 3.739753 3.783664 3.739748 3.783657 4.431837 22 H 3.211931 3.063824 3.211922 3.063808 4.205637 23 H 4.769162 4.680784 4.769155 4.680774 5.481821 11 12 13 14 15 11 O 0.000000 12 O 5.343656 0.000000 13 C 5.414397 4.086135 0.000000 14 C 4.952812 4.085028 1.350794 0.000000 15 C 4.084979 4.952863 2.300205 1.467786 0.000000 16 C 4.086112 5.414432 2.361582 2.300205 1.350794 17 H 6.268910 3.953977 1.083990 2.180930 3.355125 18 H 5.474077 3.944269 2.175737 1.085189 2.266148 19 H 3.944209 5.474139 3.331920 2.266148 1.085189 20 H 3.953969 6.268943 3.410838 3.355126 2.180930 21 C 4.993195 4.993212 1.506508 2.328871 2.328871 22 H 4.788062 4.788063 2.176523 3.105375 3.105375 23 H 5.950042 5.950054 2.170309 3.081807 3.081807 16 17 18 19 20 16 C 0.000000 17 H 3.410838 0.000000 18 H 3.331920 2.642024 0.000000 19 H 2.175737 4.349948 2.696437 0.000000 20 H 1.083990 4.428717 4.349948 2.642024 0.000000 21 C 1.506508 2.296528 3.384836 3.384836 2.296528 22 H 2.176523 2.701953 4.112160 4.112160 2.701954 23 H 2.170309 2.699607 4.083319 4.083319 2.699607 21 22 23 21 C 0.000000 22 H 1.100452 0.000000 23 H 1.100904 1.755431 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 1.886181 0.671538 -1.033717 2 1 0 2.220661 1.259315 -1.884160 3 6 0 1.886166 -0.671575 -1.033715 4 1 0 2.220632 -1.259363 -1.884155 5 6 0 1.434631 -1.447069 0.151673 6 6 0 0.965540 -0.671970 1.328622 7 1 0 0.639892 -1.260034 2.181966 8 6 0 0.965551 0.671963 1.328617 9 1 0 0.639915 1.260038 2.181958 10 6 0 1.434646 1.447048 0.151660 11 8 0 1.466015 -2.671840 0.161067 12 8 0 1.466101 2.671816 0.161065 13 6 0 -2.335982 1.180814 0.028494 14 6 0 -1.878096 0.733892 -1.161147 15 6 0 -1.878118 -0.733894 -1.161126 16 6 0 -2.336017 -1.180769 0.028527 17 1 0 -2.457617 2.214387 0.331752 18 1 0 -1.558658 1.348201 -1.996742 19 1 0 -1.558697 -1.348236 -1.996704 20 1 0 -2.457682 -2.214330 0.331815 21 6 0 -2.687748 0.000040 0.895443 22 1 0 -2.132476 0.000045 1.845531 23 1 0 -3.753428 0.000059 1.171695 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9955569 0.7061549 0.5369115 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 726.4401411384 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\reactants_B3LYP_fromIRC_E_MOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000200 0.000007 Ang= 0.02 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) = -575.554805687 A.U. after 8 cycles NFock= 8 Conv=0.61D-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 0.000045667 0.000052831 -0.000059369 2 1 -0.000023704 0.000003251 0.000037076 3 6 0.000042820 -0.000052837 -0.000061328 4 1 -0.000024051 -0.000003212 0.000036816 5 6 0.000079937 0.000254482 0.000140479 6 6 -0.000153060 -0.000036617 -0.000122440 7 1 0.000006799 -0.000002109 -0.000051516 8 6 -0.000150640 0.000036893 -0.000121067 9 1 0.000007181 0.000002151 -0.000051301 10 6 0.000071697 -0.000255047 0.000135152 11 8 0.000001729 -0.000119661 -0.000021040 12 8 0.000004632 0.000119860 -0.000019241 13 6 0.000232782 0.000050334 -0.000075881 14 6 -0.000168698 0.000028446 0.000171243 15 6 -0.000168697 -0.000028288 0.000171243 16 6 0.000232694 -0.000050544 -0.000075751 17 1 -0.000062999 -0.000088403 0.000026804 18 1 0.000052421 -0.000042439 -0.000032590 19 1 0.000052456 0.000042380 -0.000032643 20 1 -0.000062934 0.000088519 0.000026796 21 6 -0.000253040 0.000000136 -0.000381588 22 1 0.000079189 -0.000000043 0.000237005 23 1 0.000157819 -0.000000083 0.000123143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381588 RMS 0.000114455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000166660 RMS 0.000050682 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 2 3 4 5 6 7 8 9 DE= -6.03D-06 DEPred=-3.37D-06 R= 1.79D+00 TightC=F SS= 1.41D+00 RLast= 5.79D-02 DXNew= 7.1352D-01 1.7365D-01 Trust test= 1.79D+00 RLast= 5.79D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00115 0.00230 0.00669 0.00781 0.00975 Eigenvalues --- 0.01201 0.01235 0.01483 0.01649 0.01678 Eigenvalues --- 0.01785 0.01840 0.01979 0.02000 0.02256 Eigenvalues --- 0.02259 0.03232 0.03451 0.03461 0.03893 Eigenvalues --- 0.04934 0.06070 0.07812 0.09640 0.10972 Eigenvalues --- 0.11773 0.13025 0.15208 0.15996 0.15999 Eigenvalues --- 0.16000 0.16003 0.16053 0.16558 0.17191 Eigenvalues --- 0.19216 0.21999 0.22515 0.24995 0.25058 Eigenvalues --- 0.28873 0.30124 0.30600 0.31001 0.31021 Eigenvalues --- 0.32009 0.32400 0.32485 0.33370 0.33787 Eigenvalues --- 0.34103 0.34466 0.34764 0.36616 0.36748 Eigenvalues --- 0.36813 0.39537 0.45464 0.49595 0.55869 Eigenvalues --- 0.60132 0.92469 1.00167 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-9.28747263D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.81243 -0.68398 -0.42784 0.26165 0.03775 Iteration 1 RMS(Cart)= 0.00560282 RMS(Int)= 0.00000765 Iteration 2 RMS(Cart)= 0.00000985 RMS(Int)= 0.00000655 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05330 0.00004 0.00015 -0.00008 0.00007 2.05337 R2 2.53811 0.00000 -0.00012 0.00008 -0.00004 2.53807 R3 2.80955 -0.00005 -0.00001 -0.00006 -0.00007 2.80947 R4 2.05330 0.00004 0.00015 -0.00008 0.00007 2.05337 R5 2.80955 -0.00005 -0.00001 -0.00006 -0.00007 2.80947 R6 2.80676 -0.00003 0.00004 0.00004 0.00009 2.80685 R7 2.31531 0.00012 -0.00008 0.00005 -0.00003 2.31528 R8 2.05282 0.00004 0.00014 -0.00007 0.00006 2.05288 R9 2.53967 -0.00007 -0.00012 0.00004 -0.00010 2.53956 R10 6.06967 -0.00003 0.02387 0.00469 0.02857 6.09824 R11 5.78979 0.00009 0.02285 0.00940 0.03226 5.82205 R12 2.05282 0.00004 0.00014 -0.00007 0.00006 2.05288 R13 2.80676 -0.00003 0.00004 0.00004 0.00009 2.80685 R14 6.06965 -0.00003 0.02387 0.00469 0.02856 6.09821 R15 5.78976 0.00009 0.02285 0.00937 0.03223 5.82199 R16 2.31531 0.00012 -0.00008 0.00005 -0.00003 2.31528 R17 2.55263 0.00017 0.00008 -0.00006 0.00001 2.55264 R18 2.04844 -0.00010 -0.00027 0.00008 -0.00019 2.04825 R19 2.84689 0.00001 0.00013 -0.00003 0.00010 2.84699 R20 2.77371 -0.00002 0.00043 -0.00013 0.00030 2.77401 R21 2.05071 -0.00007 -0.00025 0.00011 -0.00015 2.05056 R22 2.55263 0.00017 0.00008 -0.00006 0.00001 2.55264 R23 2.05071 -0.00007 -0.00025 0.00011 -0.00015 2.05056 R24 2.04844 -0.00010 -0.00027 0.00008 -0.00019 2.04825 R25 2.84689 0.00001 0.00013 -0.00003 0.00010 2.84699 R26 2.07955 -0.00007 0.00005 -0.00009 -0.00005 2.07951 R27 2.08041 0.00015 0.00022 -0.00009 0.00013 2.08053 A1 2.14237 -0.00001 -0.00001 0.00002 0.00001 2.14238 A2 2.02123 0.00003 0.00012 -0.00005 0.00006 2.02130 A3 2.11953 -0.00002 -0.00011 0.00004 -0.00007 2.11946 A4 2.14237 -0.00001 -0.00001 0.00002 0.00001 2.14238 A5 2.11953 -0.00002 -0.00011 0.00004 -0.00007 2.11946 A6 2.02123 0.00003 0.00012 -0.00005 0.00006 2.02130 A7 2.04374 0.00003 0.00023 -0.00005 0.00018 2.04392 A8 2.11736 0.00001 -0.00002 0.00005 0.00002 2.11738 A9 2.12197 -0.00004 -0.00020 0.00000 -0.00020 2.12177 A10 2.02045 0.00005 0.00024 -0.00008 0.00017 2.02062 A11 2.11982 -0.00001 -0.00012 0.00002 -0.00009 2.11972 A12 2.14282 -0.00015 -0.00193 -0.00293 -0.00486 2.13797 A13 2.14284 -0.00004 -0.00012 0.00006 -0.00007 2.14277 A14 2.14284 -0.00004 -0.00012 0.00006 -0.00007 2.14277 A15 2.11982 -0.00001 -0.00012 0.00002 -0.00010 2.11972 A16 2.02045 0.00005 0.00024 -0.00008 0.00017 2.02062 A17 2.14281 -0.00015 -0.00194 -0.00290 -0.00483 2.13798 A18 2.04374 0.00003 0.00023 -0.00005 0.00018 2.04392 A19 2.11736 0.00001 -0.00002 0.00005 0.00002 2.11738 A20 2.12197 -0.00004 -0.00020 0.00000 -0.00020 2.12177 A21 2.21416 -0.00006 0.00006 -0.00009 -0.00003 2.21413 A22 1.90355 0.00006 0.00003 0.00014 0.00018 1.90372 A23 2.16534 0.00000 -0.00007 -0.00005 -0.00012 2.16522 A24 1.90799 -0.00004 -0.00004 -0.00005 -0.00008 1.90791 A25 2.20263 0.00002 0.00013 0.00008 0.00021 2.20284 A26 2.17256 0.00001 -0.00009 -0.00004 -0.00013 2.17244 A27 1.90799 -0.00004 -0.00004 -0.00005 -0.00008 1.90791 A28 2.17256 0.00001 -0.00009 -0.00004 -0.00013 2.17244 A29 2.20263 0.00002 0.00013 0.00008 0.00021 2.20284 A30 2.21416 -0.00006 0.00006 -0.00009 -0.00003 2.21413 A31 1.90355 0.00006 0.00003 0.00014 0.00018 1.90372 A32 2.16534 0.00000 -0.00007 -0.00005 -0.00012 2.16522 A33 1.80150 -0.00005 0.00005 -0.00020 -0.00015 1.80135 A34 1.95953 0.00005 -0.00160 0.00037 -0.00124 1.95829 A35 1.95025 -0.00004 0.00135 -0.00042 0.00092 1.95118 A36 1.95953 0.00005 -0.00160 0.00037 -0.00124 1.95829 A37 1.95025 -0.00004 0.00135 -0.00042 0.00092 1.95118 A38 1.84605 0.00002 0.00046 0.00029 0.00075 1.84680 A39 0.69340 -0.00002 -0.00289 -0.00080 -0.00367 0.68974 A40 1.92596 0.00004 0.00351 0.00075 0.00425 1.93021 A41 0.69340 -0.00002 -0.00289 -0.00080 -0.00367 0.68973 A42 0.84768 -0.00005 -0.00365 -0.00143 -0.00505 0.84263 A43 2.15482 0.00006 0.00259 0.00086 0.00345 2.15827 A44 1.92596 0.00004 0.00351 0.00075 0.00425 1.93021 A45 2.15483 0.00006 0.00259 0.00086 0.00344 2.15828 D1 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D2 3.13082 0.00003 0.00017 0.00037 0.00054 3.13136 D3 -3.13084 -0.00002 -0.00019 -0.00028 -0.00047 -3.13131 D4 -0.00002 0.00000 -0.00001 0.00008 0.00006 0.00005 D5 3.13697 0.00001 0.00028 0.00033 0.00061 3.13758 D6 -0.02123 0.00001 0.00070 0.00044 0.00114 -0.02008 D7 -0.01467 0.00004 0.00045 0.00060 0.00105 -0.01362 D8 3.11032 0.00004 0.00088 0.00071 0.00159 3.11190 D9 0.01469 -0.00004 -0.00043 -0.00073 -0.00116 0.01354 D10 -3.11036 -0.00004 -0.00092 -0.00048 -0.00140 -3.11177 D11 -3.13696 -0.00001 -0.00027 -0.00039 -0.00066 -3.13762 D12 0.02117 -0.00001 -0.00076 -0.00015 -0.00091 0.02027 D13 3.14065 -0.00003 -0.00025 0.00072 0.00047 3.14112 D14 -0.01469 0.00004 0.00043 0.00071 0.00114 -0.01355 D15 1.65846 -0.00007 0.00020 -0.00105 -0.00085 1.65761 D16 -0.01753 -0.00003 0.00025 0.00047 0.00072 -0.01681 D17 3.11032 0.00004 0.00093 0.00046 0.00139 3.11170 D18 -1.49972 -0.00007 0.00070 -0.00130 -0.00060 -1.50032 D19 -3.12687 -0.00007 -0.00072 0.00000 -0.00073 -3.12760 D20 0.00001 0.00000 0.00001 -0.00003 -0.00003 -0.00002 D21 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 D22 3.12688 0.00007 0.00073 -0.00005 0.00069 3.12757 D23 -2.50508 -0.00002 -0.00028 -0.00031 -0.00059 -2.50567 D24 -0.44064 0.00004 0.00037 0.00035 0.00071 -0.43993 D25 0.01467 -0.00004 -0.00045 -0.00062 -0.00107 0.01360 D26 -3.11026 -0.00004 -0.00088 -0.00073 -0.00161 -3.11187 D27 -3.14066 0.00003 0.00023 -0.00065 -0.00042 -3.14108 D28 0.01759 0.00003 -0.00020 -0.00076 -0.00096 0.01663 D29 -1.65848 0.00007 -0.00021 0.00111 0.00090 -1.65758 D30 1.49976 0.00007 -0.00064 0.00101 0.00036 1.50012 D31 2.50509 0.00002 0.00028 0.00031 0.00060 2.50568 D32 0.44067 -0.00004 -0.00038 -0.00035 -0.00072 0.43994 D33 -3.13630 0.00001 -0.00034 -0.00030 -0.00065 -3.13694 D34 0.00297 -0.00002 -0.00054 -0.00042 -0.00096 0.00201 D35 -0.01184 0.00003 0.00111 0.00006 0.00117 -0.01067 D36 3.12742 0.00000 0.00091 -0.00005 0.00086 3.12828 D37 0.01800 -0.00004 -0.00169 -0.00009 -0.00178 0.01622 D38 2.13205 0.00001 -0.00442 0.00042 -0.00400 2.12805 D39 -2.08022 0.00005 -0.00400 0.00074 -0.00326 -2.08348 D40 -3.14015 -0.00003 -0.00028 0.00026 -0.00003 -3.14017 D41 -1.02610 0.00003 -0.00301 0.00077 -0.00225 -1.02834 D42 1.04482 0.00006 -0.00259 0.00109 -0.00150 1.04332 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 3.13931 -0.00003 -0.00019 -0.00011 -0.00030 3.13901 D45 -3.13931 0.00003 0.00019 0.00011 0.00030 -3.13901 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 3.13630 -0.00001 0.00034 0.00031 0.00065 3.13695 D48 0.01184 -0.00003 -0.00111 -0.00006 -0.00117 0.01067 D49 -0.00297 0.00002 0.00054 0.00042 0.00096 -0.00201 D50 -3.12742 0.00000 -0.00091 0.00005 -0.00086 -3.12828 D51 -0.01800 0.00004 0.00169 0.00009 0.00178 -0.01622 D52 -2.13205 -0.00001 0.00442 -0.00042 0.00400 -2.12804 D53 2.08022 -0.00005 0.00400 -0.00074 0.00326 2.08348 D54 3.14015 0.00003 0.00028 -0.00026 0.00002 3.14017 D55 1.02610 -0.00003 0.00301 -0.00077 0.00224 1.02834 D56 -1.04482 -0.00006 0.00259 -0.00109 0.00150 -1.04332 D57 -1.23532 0.00000 0.00164 -0.00002 0.00161 -1.23371 D58 -1.52580 0.00001 0.00234 0.00045 0.00277 -1.52303 D59 -0.78526 0.00000 0.00040 -0.00024 0.00017 -0.78509 D60 -0.49478 -0.00001 -0.00030 -0.00070 -0.00099 -0.49577 D61 0.78526 0.00000 -0.00040 0.00021 -0.00019 0.78507 D62 0.49478 0.00001 0.00031 0.00068 0.00097 0.49576 D63 1.23532 0.00000 -0.00163 -0.00001 -0.00163 1.23369 D64 1.52580 -0.00001 -0.00233 -0.00047 -0.00279 1.52301 D65 2.91656 0.00000 0.00062 0.00010 0.00071 2.91727 D66 2.62609 0.00001 0.00132 0.00056 0.00187 2.62796 D67 -2.91656 0.00000 -0.00061 -0.00012 -0.00073 -2.91729 D68 -2.62609 -0.00001 -0.00132 -0.00059 -0.00189 -2.62797 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.018852 0.001800 NO RMS Displacement 0.005602 0.001200 NO Predicted change in Energy=-3.360279D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.073092 0.672876 0.569972 2 1 0 -2.586514 1.261041 1.325717 3 6 0 -2.073966 -0.670212 0.570003 4 1 0 -2.588156 -1.257674 1.325772 5 6 0 -1.372060 -1.446083 -0.486243 6 6 0 -0.655081 -0.671578 -1.531354 7 1 0 -0.149562 -1.259948 -2.291881 8 6 0 -0.654220 0.672301 -1.531395 9 1 0 -0.147941 1.259978 -2.291952 10 6 0 -1.370228 1.447784 -0.486344 11 8 0 -1.400127 -2.670858 -0.501578 12 8 0 -1.396581 2.672597 -0.501653 13 6 0 2.291952 1.179331 0.478551 14 6 0 1.578022 0.733028 1.534857 15 6 0 1.577082 -0.734917 1.534902 16 6 0 2.290441 -1.182198 0.478624 17 1 0 2.478877 2.212659 0.210025 18 1 0 1.079530 1.347539 2.277385 19 1 0 1.077803 -1.348743 2.277467 20 1 0 2.476042 -2.215781 0.210162 21 6 0 2.827541 -0.001801 -0.288132 22 1 0 2.495689 -0.001621 -1.337330 23 1 0 3.928005 -0.002505 -0.321521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086596 0.000000 3 C 1.343089 2.136246 0.000000 4 H 2.136246 2.518715 1.086596 0.000000 5 C 2.469216 3.476582 1.486709 2.190385 0.000000 6 C 2.869475 3.953265 2.535535 3.499066 1.485320 7 H 3.952971 5.037969 3.498785 4.362816 2.188487 8 C 2.535536 3.499066 2.869476 3.953267 2.468844 9 H 3.498786 4.362816 3.952973 5.037971 3.475891 10 C 1.486709 2.190385 2.469215 3.476581 2.893868 11 O 3.575145 4.495148 2.367473 2.597636 1.225192 12 O 2.367474 2.597636 3.575147 4.495149 4.118783 13 C 4.395278 4.952151 4.742407 5.520166 4.609622 14 C 3.776938 4.203083 4.029522 4.622083 4.187643 15 C 4.029485 4.622028 3.776953 4.203121 3.645302 16 C 4.742370 5.520116 4.395285 4.952178 3.796646 17 H 4.818809 5.273380 5.400826 6.242029 5.357322 18 H 3.648213 3.788540 4.114732 4.598328 4.631658 19 H 4.114684 4.598263 3.648217 3.788571 3.694509 20 H 5.400780 6.241974 4.818801 5.273392 3.985637 21 C 5.020731 5.788892 5.020751 5.788927 4.445430 22 H 4.996650 5.874941 4.996668 5.874970 4.215484 23 H 6.104430 6.837317 6.104450 6.837352 5.495611 6 7 8 9 10 6 C 0.000000 7 H 1.086338 0.000000 8 C 1.343880 2.136962 0.000000 9 H 2.136963 2.519927 1.086338 0.000000 10 C 2.468842 3.475889 1.485319 2.188488 0.000000 11 O 2.369103 2.599954 3.576816 4.497208 4.118779 12 O 3.576817 4.497209 2.369104 2.599955 1.225192 13 C 4.018780 4.425649 3.602346 3.692597 3.796664 14 C 4.044913 4.647626 3.793217 4.230968 3.645313 15 C 3.793217 4.230984 4.044892 4.647593 4.187631 16 C 3.602339 3.692609 4.018753 4.425610 4.609606 17 H 4.601404 5.022671 3.901480 3.750689 3.985671 18 H 4.646742 5.402578 4.238944 4.732145 3.694532 19 H 4.238934 4.732150 4.646714 5.402542 4.631638 20 H 3.901458 3.750684 4.601367 5.022625 5.357297 21 C 3.758039 3.802773 3.758028 3.802745 4.445430 22 H 3.227048 3.080894 3.227036 3.080863 4.215480 23 H 4.787069 4.700004 4.787060 4.699979 5.495615 11 12 13 14 15 11 O 0.000000 12 O 5.343457 0.000000 13 C 5.423658 4.098284 0.000000 14 C 4.960130 4.093601 1.350801 0.000000 15 C 4.093763 4.959978 2.300274 1.467945 0.000000 16 C 4.098439 5.423516 2.361530 2.300274 1.350801 17 H 6.277085 3.967015 1.083888 2.180832 3.355106 18 H 5.478946 3.950945 2.175791 1.085111 2.266155 19 H 3.951104 5.478801 3.331879 2.266155 1.085111 20 H 3.967160 6.276953 3.410676 3.355106 2.180832 21 C 5.004258 5.004119 1.506563 2.329069 2.329069 22 H 4.795904 4.795787 2.175680 3.103431 3.103431 23 H 5.961671 5.961530 2.171064 3.083759 3.083759 16 17 18 19 20 16 C 0.000000 17 H 3.410676 0.000000 18 H 3.331879 2.642079 0.000000 19 H 2.175791 4.349817 2.696282 0.000000 20 H 1.083888 4.428441 4.349817 2.642079 0.000000 21 C 1.506562 2.296423 3.384987 3.384987 2.296423 22 H 2.175680 2.701412 4.109977 4.109976 2.701412 23 H 2.171065 2.699901 4.085430 4.085431 2.699903 21 22 23 21 C 0.000000 22 H 1.100428 0.000000 23 H 1.100971 1.755961 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 1.888145 0.671630 -1.036352 2 1 0 2.219614 1.259470 -1.887977 3 6 0 1.888222 -0.671458 -1.036363 4 1 0 2.219761 -1.259246 -1.887996 5 6 0 1.440246 -1.446884 0.150370 6 6 0 0.975974 -0.671925 1.329380 7 1 0 0.653278 -1.259974 2.183895 8 6 0 0.975913 0.671955 1.329398 9 1 0 0.653156 1.259953 2.183924 10 6 0 1.440138 1.446984 0.150416 11 8 0 1.470335 -2.671674 0.159226 12 8 0 1.469951 2.671782 0.159239 13 6 0 -2.345266 1.180677 0.030218 14 6 0 -1.886285 0.733921 -1.159072 15 6 0 -1.886218 -0.734024 -1.159092 16 6 0 -2.345160 -1.180853 0.030185 17 1 0 -2.466716 2.214123 0.333620 18 1 0 -1.566392 1.348115 -1.994476 19 1 0 -1.566268 -1.348167 -1.994512 20 1 0 -2.466516 -2.214318 0.333560 21 6 0 -2.696227 -0.000116 0.897562 22 1 0 -2.137837 -0.000104 1.845792 23 1 0 -3.761263 -0.000167 1.176551 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9953531 0.7021082 0.5346588 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 725.7369065680 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\reactants_B3LYP_fromIRC_E_MOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 -0.000739 -0.000028 Ang= -0.08 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) = -575.554810782 A.U. after 9 cycles NFock= 9 Conv=0.48D-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 0.000033543 0.000069838 -0.000035744 2 1 -0.000009676 -0.000007355 0.000013380 3 6 0.000042317 -0.000070044 -0.000029501 4 1 -0.000008539 0.000007384 0.000014170 5 6 0.000086980 0.000219152 0.000108431 6 6 -0.000112903 -0.000039644 -0.000108648 7 1 -0.000006389 -0.000004680 -0.000029041 8 6 -0.000120313 0.000039542 -0.000112920 9 1 -0.000007582 0.000004553 -0.000029731 10 6 0.000111871 -0.000218242 0.000125419 11 8 -0.000003092 -0.000127762 -0.000014941 12 8 -0.000011758 0.000127540 -0.000020737 13 6 0.000139959 0.000007969 -0.000035462 14 6 -0.000074502 -0.000045045 0.000078159 15 6 -0.000074427 0.000045279 0.000078195 16 6 0.000139953 -0.000008484 -0.000035822 17 1 -0.000036725 -0.000015203 0.000016416 18 1 0.000026033 0.000004101 -0.000006645 19 1 0.000026102 -0.000004137 -0.000006478 20 1 -0.000036561 0.000015189 0.000016437 21 6 -0.000308164 0.000000253 -0.000235978 22 1 0.000134567 -0.000000101 0.000148627 23 1 0.000069306 -0.000000104 0.000102414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308164 RMS 0.000087597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178809 RMS 0.000043728 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 2 3 4 5 6 7 8 9 10 DE= -5.10D-06 DEPred=-3.36D-06 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 6.33D-02 DXNew= 7.1352D-01 1.9003D-01 Trust test= 1.52D+00 RLast= 6.33D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00080 0.00230 0.00660 0.00782 0.00976 Eigenvalues --- 0.01120 0.01235 0.01527 0.01650 0.01697 Eigenvalues --- 0.01785 0.01841 0.01959 0.01999 0.02164 Eigenvalues --- 0.02256 0.03232 0.03429 0.03464 0.03892 Eigenvalues --- 0.04858 0.05792 0.07310 0.09632 0.11002 Eigenvalues --- 0.11956 0.12748 0.15779 0.15997 0.15999 Eigenvalues --- 0.16000 0.16007 0.16050 0.16583 0.17198 Eigenvalues --- 0.18905 0.21999 0.22515 0.24995 0.25032 Eigenvalues --- 0.28842 0.30124 0.30615 0.30910 0.31001 Eigenvalues --- 0.32111 0.32414 0.32485 0.33342 0.33445 Eigenvalues --- 0.34120 0.34466 0.34738 0.36616 0.36749 Eigenvalues --- 0.36813 0.39478 0.45404 0.49595 0.55432 Eigenvalues --- 0.59337 0.91628 1.00167 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-9.41006475D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.30761 -3.04885 0.07672 1.35397 -0.68944 Iteration 1 RMS(Cart)= 0.00822206 RMS(Int)= 0.00002292 Iteration 2 RMS(Cart)= 0.00005180 RMS(Int)= 0.00001117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05337 0.00001 0.00002 0.00005 0.00006 2.05343 R2 2.53807 0.00003 0.00009 -0.00010 -0.00002 2.53805 R3 2.80947 -0.00004 -0.00039 0.00016 -0.00024 2.80923 R4 2.05337 0.00001 0.00002 0.00005 0.00007 2.05343 R5 2.80947 -0.00004 -0.00039 0.00016 -0.00024 2.80923 R6 2.80685 -0.00003 0.00004 0.00009 0.00014 2.80698 R7 2.31528 0.00013 0.00017 -0.00009 0.00007 2.31535 R8 2.05288 0.00003 0.00002 0.00009 0.00011 2.05299 R9 2.53956 -0.00002 -0.00002 -0.00005 -0.00005 2.53951 R10 6.09824 -0.00009 0.02910 0.00423 0.03330 6.13154 R11 5.82205 0.00010 0.04041 0.01003 0.05046 5.87251 R12 2.05288 0.00003 0.00002 0.00009 0.00011 2.05299 R13 2.80685 -0.00003 0.00004 0.00010 0.00014 2.80699 R14 6.09821 -0.00009 0.02908 0.00429 0.03335 6.13156 R15 5.82199 0.00010 0.04034 0.01030 0.05066 5.87265 R16 2.31528 0.00013 0.00017 -0.00009 0.00007 2.31535 R17 2.55264 0.00008 0.00007 -0.00006 0.00002 2.55266 R18 2.04825 -0.00002 -0.00028 0.00013 -0.00015 2.04810 R19 2.84699 0.00000 0.00002 0.00013 0.00015 2.84714 R20 2.77401 -0.00004 0.00023 0.00013 0.00037 2.77438 R21 2.05056 -0.00001 -0.00023 0.00009 -0.00014 2.05043 R22 2.55264 0.00008 0.00007 -0.00005 0.00002 2.55266 R23 2.05056 -0.00001 -0.00023 0.00009 -0.00014 2.05043 R24 2.04825 -0.00002 -0.00028 0.00013 -0.00015 2.04810 R25 2.84699 0.00000 0.00002 0.00013 0.00015 2.84714 R26 2.07951 -0.00007 -0.00055 0.00010 -0.00045 2.07906 R27 2.08053 0.00007 0.00045 -0.00014 0.00031 2.08084 A1 2.14238 -0.00001 0.00000 -0.00005 -0.00005 2.14234 A2 2.02130 0.00002 0.00011 0.00004 0.00015 2.02145 A3 2.11946 -0.00001 -0.00010 0.00001 -0.00010 2.11936 A4 2.14238 -0.00001 0.00000 -0.00005 -0.00005 2.14234 A5 2.11946 -0.00001 -0.00010 0.00001 -0.00010 2.11936 A6 2.02130 0.00002 0.00011 0.00004 0.00015 2.02145 A7 2.04392 0.00001 0.00030 -0.00002 0.00030 2.04422 A8 2.11738 0.00001 0.00008 0.00001 0.00008 2.11746 A9 2.12177 -0.00002 -0.00038 0.00002 -0.00036 2.12140 A10 2.02062 0.00004 0.00022 -0.00003 0.00022 2.02084 A11 2.11972 0.00000 -0.00017 0.00000 -0.00019 2.11954 A12 2.13797 -0.00018 -0.00922 -0.00353 -0.01276 2.12521 A13 2.14277 -0.00004 -0.00004 0.00003 -0.00002 2.14274 A14 2.14277 -0.00004 -0.00004 0.00001 -0.00004 2.14273 A15 2.11972 0.00000 -0.00018 0.00003 -0.00016 2.11956 A16 2.02062 0.00004 0.00022 -0.00004 0.00021 2.02083 A17 2.13798 -0.00018 -0.00917 -0.00372 -0.01290 2.12507 A18 2.04392 0.00001 0.00030 -0.00003 0.00029 2.04421 A19 2.11738 0.00001 0.00008 0.00000 0.00007 2.11745 A20 2.12177 -0.00002 -0.00037 0.00001 -0.00037 2.12140 A21 2.21413 -0.00004 -0.00035 0.00020 -0.00015 2.21397 A22 1.90372 0.00003 0.00026 -0.00018 0.00008 1.90381 A23 2.16522 0.00002 0.00012 -0.00003 0.00009 2.16532 A24 1.90791 -0.00001 -0.00014 0.00009 -0.00005 1.90786 A25 2.20284 -0.00001 0.00018 -0.00008 0.00010 2.20294 A26 2.17244 0.00002 -0.00004 -0.00001 -0.00005 2.17238 A27 1.90791 -0.00001 -0.00014 0.00009 -0.00005 1.90786 A28 2.17244 0.00002 -0.00004 -0.00001 -0.00005 2.17238 A29 2.20284 -0.00001 0.00018 -0.00008 0.00010 2.20294 A30 2.21413 -0.00004 -0.00035 0.00020 -0.00015 2.21398 A31 1.90372 0.00003 0.00026 -0.00018 0.00008 1.90380 A32 2.16522 0.00002 0.00012 -0.00003 0.00009 2.16532 A33 1.80135 -0.00003 -0.00024 0.00018 -0.00005 1.80131 A34 1.95829 0.00004 -0.00028 0.00014 -0.00014 1.95815 A35 1.95118 -0.00003 -0.00050 0.00005 -0.00045 1.95073 A36 1.95829 0.00004 -0.00028 0.00013 -0.00014 1.95815 A37 1.95118 -0.00003 -0.00050 0.00004 -0.00046 1.95072 A38 1.84680 0.00001 0.00168 -0.00051 0.00116 1.84796 A39 0.68974 -0.00001 -0.00403 -0.00080 -0.00484 0.68489 A40 1.93021 -0.00003 0.00440 0.00055 0.00497 1.93518 A41 0.68973 -0.00001 -0.00404 -0.00079 -0.00483 0.68490 A42 0.84263 -0.00004 -0.00620 -0.00154 -0.00772 0.83492 A43 2.15827 0.00000 0.00408 0.00078 0.00484 2.16312 A44 1.93021 -0.00003 0.00439 0.00056 0.00498 1.93519 A45 2.15828 0.00000 0.00407 0.00082 0.00487 2.16314 D1 0.00000 0.00000 0.00001 -0.00005 -0.00004 -0.00003 D2 3.13136 0.00002 0.00086 -0.00048 0.00038 3.13174 D3 -3.13131 -0.00003 -0.00069 -0.00018 -0.00087 -3.13217 D4 0.00005 0.00000 0.00016 -0.00061 -0.00045 -0.00040 D5 3.13758 0.00001 0.00097 0.00041 0.00138 3.13896 D6 -0.02008 0.00001 0.00144 -0.00101 0.00043 -0.01966 D7 -0.01362 0.00004 0.00163 0.00053 0.00215 -0.01146 D8 3.11190 0.00004 0.00210 -0.00089 0.00120 3.11311 D9 0.01354 -0.00003 -0.00189 0.00047 -0.00141 0.01213 D10 -3.11177 -0.00004 -0.00165 -0.00084 -0.00248 -3.11425 D11 -3.13762 -0.00001 -0.00110 0.00007 -0.00102 -3.13864 D12 0.02027 -0.00002 -0.00086 -0.00124 -0.00210 0.01817 D13 3.14112 -0.00003 0.00099 -0.00026 0.00072 -3.14135 D14 -0.01355 0.00003 0.00184 -0.00029 0.00154 -0.01201 D15 1.65761 -0.00009 -0.00318 -0.00245 -0.00560 1.65201 D16 -0.01681 -0.00003 0.00076 0.00106 0.00180 -0.01500 D17 3.11170 0.00004 0.00161 0.00103 0.00263 3.11433 D18 -1.50032 -0.00008 -0.00342 -0.00113 -0.00452 -1.50484 D19 -3.12760 -0.00007 -0.00094 0.00015 -0.00080 -3.12839 D20 -0.00002 0.00000 -0.00007 0.00025 0.00019 0.00017 D21 -0.00001 0.00000 -0.00003 0.00011 0.00008 0.00008 D22 3.12757 0.00007 0.00084 0.00022 0.00107 3.12864 D23 -2.50567 -0.00003 -0.00083 -0.00042 -0.00126 -2.50693 D24 -0.43993 0.00001 0.00136 0.00042 0.00174 -0.43819 D25 0.01360 -0.00004 -0.00167 -0.00035 -0.00202 0.01159 D26 -3.11187 -0.00004 -0.00215 0.00108 -0.00107 -3.11294 D27 -3.14108 0.00003 -0.00086 -0.00025 -0.00110 3.14101 D28 0.01663 0.00003 -0.00134 0.00117 -0.00015 0.01648 D29 -1.65758 0.00008 0.00331 0.00197 0.00525 -1.65233 D30 1.50012 0.00009 0.00283 0.00340 0.00620 1.50632 D31 2.50568 0.00003 0.00084 0.00039 0.00124 2.50692 D32 0.43994 -0.00001 -0.00138 -0.00037 -0.00171 0.43823 D33 -3.13694 0.00002 -0.00147 0.00062 -0.00085 -3.13780 D34 0.00201 -0.00001 -0.00225 0.00063 -0.00162 0.00039 D35 -0.01067 0.00002 0.00046 0.00012 0.00057 -0.01010 D36 3.12828 0.00000 -0.00033 0.00013 -0.00020 3.12809 D37 0.01622 -0.00003 -0.00070 -0.00016 -0.00086 0.01536 D38 2.12805 0.00002 -0.00131 0.00018 -0.00113 2.12691 D39 -2.08348 0.00004 0.00028 -0.00034 -0.00006 -2.08354 D40 -3.14017 -0.00003 0.00116 -0.00064 0.00051 -3.13966 D41 -1.02834 0.00002 0.00054 -0.00030 0.00024 -1.02811 D42 1.04332 0.00005 0.00214 -0.00082 0.00131 1.04463 D43 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D44 3.13901 -0.00002 -0.00076 0.00000 -0.00076 3.13825 D45 -3.13901 0.00002 0.00077 -0.00003 0.00074 -3.13827 D46 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D47 3.13695 -0.00002 0.00147 -0.00062 0.00085 3.13779 D48 0.01067 -0.00002 -0.00046 -0.00009 -0.00055 0.01012 D49 -0.00201 0.00001 0.00225 -0.00064 0.00161 -0.00040 D50 -3.12828 0.00000 0.00032 -0.00011 0.00021 -3.12807 D51 -0.01622 0.00003 0.00070 0.00015 0.00085 -0.01536 D52 -2.12804 -0.00002 0.00132 -0.00019 0.00113 -2.12692 D53 2.08348 -0.00004 -0.00028 0.00034 0.00006 2.08354 D54 3.14017 0.00003 -0.00116 0.00066 -0.00050 3.13967 D55 1.02834 -0.00002 -0.00054 0.00032 -0.00022 1.02812 D56 -1.04332 -0.00005 -0.00214 0.00085 -0.00129 -1.04461 D57 -1.23371 -0.00001 0.00099 0.00004 0.00104 -1.23268 D58 -1.52303 0.00002 0.00267 0.00058 0.00325 -1.51978 D59 -0.78509 -0.00001 -0.00041 -0.00019 -0.00060 -0.78569 D60 -0.49577 -0.00003 -0.00208 -0.00076 -0.00283 -0.49860 D61 0.78507 0.00001 0.00035 0.00045 0.00079 0.78586 D62 0.49576 0.00003 0.00203 0.00098 0.00300 0.49876 D63 1.23369 0.00001 -0.00105 0.00021 -0.00084 1.23285 D64 1.52301 -0.00002 -0.00272 -0.00036 -0.00308 1.51994 D65 2.91727 0.00000 0.00067 0.00024 0.00091 2.91818 D66 2.62796 0.00002 0.00235 0.00078 0.00312 2.63108 D67 -2.91729 0.00000 -0.00073 0.00000 -0.00073 -2.91802 D68 -2.62797 -0.00002 -0.00240 -0.00057 -0.00296 -2.63093 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.034655 0.001800 NO RMS Displacement 0.008250 0.001200 NO Predicted change in Energy=-8.193771D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.068127 0.673004 0.570005 2 1 0 -2.575673 1.261159 1.329765 3 6 0 -2.068893 -0.670073 0.570141 4 1 0 -2.577085 -1.257495 1.330037 5 6 0 -1.374860 -1.445773 -0.491241 6 6 0 -0.667213 -0.671480 -1.542951 7 1 0 -0.167871 -1.259872 -2.307616 8 6 0 -0.666335 0.672371 -1.543006 9 1 0 -0.166280 1.260035 -2.307762 10 6 0 -1.372786 1.447701 -0.491254 11 8 0 -1.400667 -2.670656 -0.505004 12 8 0 -1.398193 2.672581 -0.505932 13 6 0 2.295715 1.179267 0.484624 14 6 0 1.580225 0.732937 1.539874 15 6 0 1.579385 -0.735204 1.539866 16 6 0 2.294354 -1.182341 0.484602 17 1 0 2.482282 2.212580 0.216109 18 1 0 1.081157 1.347298 2.282033 19 1 0 1.079621 -1.349002 2.282022 20 1 0 2.479740 -2.215863 0.216075 21 6 0 2.831904 -0.001839 -0.281834 22 1 0 2.500475 -0.001640 -1.330917 23 1 0 3.932580 -0.002478 -0.313582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086630 0.000000 3 C 1.343077 2.136238 0.000000 4 H 2.136238 2.518654 1.086630 0.000000 5 C 2.469024 3.476421 1.486582 2.190399 0.000000 6 C 2.869631 3.953456 2.535718 3.499298 1.485391 7 H 3.953187 5.038219 3.499033 4.363122 2.188744 8 C 2.535712 3.499294 2.869619 3.953444 2.468755 9 H 3.499025 4.363117 3.953174 5.038206 3.475890 10 C 1.486582 2.190399 2.469026 3.476423 2.893475 11 O 3.575082 4.495129 2.367445 2.597760 1.225232 12 O 2.367438 2.597761 3.575068 4.495116 4.118447 13 C 4.393941 4.944836 4.741010 5.513322 4.616954 14 C 3.775542 4.194598 4.028012 4.614009 4.195799 15 C 4.028403 4.614555 3.775519 4.194409 3.654841 16 C 4.741397 5.513815 4.394049 4.944829 3.805890 17 H 4.816820 5.265771 5.398909 6.235338 5.362968 18 H 3.647424 3.779767 4.113779 4.590640 4.639430 19 H 4.114345 4.591395 3.647550 3.779703 3.704704 20 H 5.399437 6.235959 4.817146 5.266010 3.993904 21 C 5.019098 5.782240 5.018985 5.782038 4.452601 22 H 4.994074 5.868660 4.993992 5.868515 4.220047 23 H 6.102909 6.830427 6.102814 6.830249 5.503052 6 7 8 9 10 6 C 0.000000 7 H 1.086398 0.000000 8 C 1.343851 2.136974 0.000000 9 H 2.136965 2.519908 1.086397 0.000000 10 C 2.468771 3.475909 1.485393 2.188739 0.000000 11 O 2.368965 2.599905 3.576663 4.497108 4.118474 12 O 3.576658 4.497104 2.368962 2.599902 1.225232 13 C 4.039215 4.451433 3.625185 3.723622 3.805561 14 C 4.065362 4.672291 3.815082 4.258218 3.654674 15 C 3.815104 4.258086 4.065541 4.672534 4.195931 16 C 3.625304 3.723580 4.039410 4.451653 4.617070 17 H 4.618593 5.044841 3.921800 3.780495 3.993363 18 H 4.665057 5.424231 4.259129 4.757093 3.704462 19 H 4.259212 4.756991 4.665314 5.424525 4.639710 20 H 3.922066 3.780579 4.618880 5.045101 5.363205 21 C 3.779239 3.832113 3.779258 3.832208 4.452464 22 H 3.244671 3.107598 3.244682 3.107673 4.219926 23 H 4.808015 4.729790 4.808007 4.729836 5.502863 11 12 13 14 15 11 O 0.000000 12 O 5.343238 0.000000 13 C 5.428122 4.105623 0.000000 14 C 4.965047 4.101038 1.350811 0.000000 15 C 4.099778 4.966313 2.300405 1.468141 0.000000 16 C 4.104581 5.429225 2.361608 2.300406 1.350812 17 H 6.280389 3.973792 1.083809 2.180689 3.355143 18 H 5.483701 3.959331 2.175791 1.085038 2.266244 19 H 3.958044 5.485015 3.331917 2.266243 1.085039 20 H 3.972953 6.281444 3.410702 3.355144 2.180690 21 C 5.008697 5.009637 1.506641 2.329209 2.329209 22 H 4.798405 4.799132 2.175466 3.102886 3.102888 23 H 5.966519 5.967418 2.170940 3.083782 3.083778 16 17 18 19 20 16 C 0.000000 17 H 3.410702 0.000000 18 H 3.331918 2.641951 0.000000 19 H 2.175793 4.349750 2.696301 0.000000 20 H 1.083809 4.428443 4.349751 2.641954 0.000000 21 C 1.506641 2.296483 3.385070 3.385071 2.296483 22 H 2.175465 2.701182 4.109441 4.109445 2.701185 23 H 2.170935 2.700078 4.085307 4.085299 2.700066 21 22 23 21 C 0.000000 22 H 1.100191 0.000000 23 H 1.101135 1.756671 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 1.877876 0.670910 -1.045436 2 1 0 2.198692 1.258512 -1.901336 3 6 0 1.877323 -0.672167 -1.045351 4 1 0 2.197629 -1.260142 -1.901187 5 6 0 1.443795 -1.447110 0.146892 6 6 0 0.996263 -0.672047 1.332380 7 1 0 0.684555 -1.259894 2.191178 8 6 0 0.996690 0.671804 1.332241 9 1 0 0.685417 1.260013 2.190947 10 6 0 1.444509 1.446365 0.146532 11 8 0 1.470911 -2.672016 0.154744 12 8 0 1.473755 2.671221 0.154650 13 6 0 -2.350211 1.181478 0.035916 14 6 0 -1.895545 0.734371 -1.154909 15 6 0 -1.896111 -0.733770 -1.154664 16 6 0 -2.351109 -1.180129 0.036316 17 1 0 -2.469421 2.214993 0.339690 18 1 0 -1.578929 1.348189 -1.991743 19 1 0 -1.579975 -1.348112 -1.991295 20 1 0 -2.471117 -2.213450 0.340437 21 6 0 -2.697937 0.000954 0.905062 22 1 0 -2.135284 0.000899 1.850494 23 1 0 -3.762157 0.001402 1.187788 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9940385 0.6993966 0.5334938 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 725.1891111750 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\reactants_B3LYP_fromIRC_E_MOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000050 -0.002178 0.000196 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) = -575.554819934 A.U. after 11 cycles NFock= 11 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 0.000055954 0.000056538 0.000033860 2 1 0.000013899 -0.000011356 -0.000011333 3 6 -0.000017557 -0.000055424 -0.000016900 4 1 0.000004622 0.000011313 -0.000017830 5 6 0.000211534 0.000059872 0.000123490 6 6 -0.000088031 -0.000002683 -0.000088367 7 1 -0.000034184 0.000000773 -0.000001256 8 6 -0.000026070 0.000004788 -0.000053342 9 1 -0.000024338 0.000000480 0.000004224 10 6 0.000002761 -0.000069575 -0.000014778 11 8 -0.000055047 -0.000063915 -0.000034409 12 8 0.000018090 0.000066987 0.000012630 13 6 -0.000001454 -0.000060516 0.000001254 14 6 0.000029591 -0.000124180 -0.000001637 15 6 0.000029140 0.000122989 -0.000002300 16 6 -0.000001092 0.000063199 0.000004475 17 1 0.000008910 0.000034878 0.000005095 18 1 -0.000016383 0.000038616 0.000012234 19 1 -0.000017008 -0.000038531 0.000010843 20 1 0.000007731 -0.000034301 0.000004978 21 6 -0.000212951 -0.000000633 0.000036971 22 1 0.000151885 0.000000208 -0.000011481 23 1 -0.000040003 0.000000473 0.000003580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212951 RMS 0.000058079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000170541 RMS 0.000039502 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 2 3 4 5 6 7 8 9 10 11 DE= -9.15D-06 DEPred=-8.19D-07 R= 1.12D+01 TightC=F SS= 1.41D+00 RLast= 9.01D-02 DXNew= 7.1352D-01 2.7028D-01 Trust test= 1.12D+01 RLast= 9.01D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00051 0.00230 0.00665 0.00824 0.00955 Eigenvalues --- 0.00982 0.01235 0.01554 0.01661 0.01758 Eigenvalues --- 0.01772 0.01785 0.01841 0.01997 0.02137 Eigenvalues --- 0.02269 0.03238 0.03396 0.03459 0.03888 Eigenvalues --- 0.03937 0.05026 0.07316 0.09631 0.11078 Eigenvalues --- 0.11665 0.13340 0.15783 0.15997 0.15999 Eigenvalues --- 0.16000 0.16026 0.16320 0.16652 0.17330 Eigenvalues --- 0.18844 0.21999 0.22516 0.24996 0.25034 Eigenvalues --- 0.28876 0.30124 0.30603 0.30797 0.31001 Eigenvalues --- 0.32097 0.32436 0.32485 0.33381 0.33548 Eigenvalues --- 0.34273 0.34466 0.34820 0.36616 0.36772 Eigenvalues --- 0.36813 0.40156 0.45546 0.49595 0.55286 Eigenvalues --- 0.59683 0.91336 1.00167 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.02762240D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77544 0.75748 -2.69117 1.08652 0.07172 Iteration 1 RMS(Cart)= 0.01270052 RMS(Int)= 0.00006499 Iteration 2 RMS(Cart)= 0.00012623 RMS(Int)= 0.00003906 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003906 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05343 -0.00002 0.00006 0.00001 0.00006 2.05350 R2 2.53805 0.00005 0.00001 0.00000 -0.00003 2.53802 R3 2.80923 -0.00001 -0.00036 0.00010 -0.00028 2.80895 R4 2.05343 -0.00002 0.00006 0.00001 0.00006 2.05350 R5 2.80923 -0.00002 -0.00036 0.00010 -0.00028 2.80895 R6 2.80698 -0.00003 0.00015 0.00004 0.00022 2.80720 R7 2.31535 0.00007 0.00015 -0.00010 0.00005 2.31540 R8 2.05299 0.00000 0.00010 0.00002 0.00009 2.05308 R9 2.53951 0.00001 -0.00006 -0.00005 -0.00009 2.53942 R10 6.13154 -0.00012 0.03494 0.00567 0.04054 6.17208 R11 5.87251 0.00009 0.05505 0.01527 0.07042 5.94293 R12 2.05299 0.00000 0.00010 0.00003 0.00009 2.05308 R13 2.80699 -0.00003 0.00015 0.00003 0.00021 2.80719 R14 6.13156 -0.00012 0.03497 0.00552 0.04042 6.17198 R15 5.87265 0.00008 0.05516 0.01461 0.06986 5.94252 R16 2.31535 0.00007 0.00015 -0.00010 0.00005 2.31540 R17 2.55266 0.00000 0.00015 -0.00017 -0.00001 2.55265 R18 2.04810 0.00003 -0.00024 0.00009 -0.00015 2.04795 R19 2.84714 -0.00002 0.00012 0.00005 0.00017 2.84731 R20 2.77438 -0.00009 0.00011 0.00027 0.00038 2.77477 R21 2.05043 0.00004 -0.00013 -0.00003 -0.00016 2.05027 R22 2.55266 0.00000 0.00016 -0.00017 -0.00002 2.55265 R23 2.05043 0.00004 -0.00012 -0.00003 -0.00016 2.05027 R24 2.04810 0.00003 -0.00024 0.00009 -0.00016 2.04795 R25 2.84714 -0.00002 0.00012 0.00004 0.00017 2.84731 R26 2.07906 0.00001 -0.00054 0.00003 -0.00051 2.07855 R27 2.08084 -0.00004 0.00043 -0.00010 0.00033 2.08117 A1 2.14234 0.00000 -0.00006 0.00002 -0.00003 2.14230 A2 2.02145 0.00000 0.00019 -0.00008 0.00012 2.02157 A3 2.11936 0.00001 -0.00012 0.00005 -0.00009 2.11928 A4 2.14234 0.00000 -0.00006 0.00002 -0.00003 2.14230 A5 2.11936 0.00001 -0.00012 0.00006 -0.00008 2.11928 A6 2.02145 0.00000 0.00019 -0.00008 0.00012 2.02157 A7 2.04422 -0.00003 0.00037 -0.00015 0.00026 2.04448 A8 2.11746 0.00001 0.00008 0.00008 0.00013 2.11759 A9 2.12140 0.00001 -0.00044 0.00002 -0.00044 2.12096 A10 2.02084 0.00001 0.00024 -0.00010 0.00025 2.02109 A11 2.11954 0.00002 -0.00022 0.00012 -0.00014 2.11939 A12 2.12521 -0.00017 -0.01471 -0.00547 -0.02019 2.10502 A13 2.14274 -0.00003 -0.00001 -0.00003 -0.00009 2.14265 A14 2.14273 -0.00002 -0.00001 0.00002 -0.00005 2.14268 A15 2.11956 0.00002 -0.00021 0.00004 -0.00021 2.11935 A16 2.02083 0.00001 0.00024 -0.00007 0.00027 2.02110 A17 2.12507 -0.00016 -0.01478 -0.00499 -0.01979 2.10529 A18 2.04421 -0.00002 0.00036 -0.00012 0.00029 2.04450 A19 2.11745 0.00001 0.00007 0.00012 0.00016 2.11761 A20 2.12140 0.00001 -0.00044 0.00005 -0.00042 2.12098 A21 2.21397 -0.00002 -0.00041 0.00030 -0.00011 2.21387 A22 1.90381 0.00001 0.00047 -0.00042 0.00004 1.90385 A23 2.16532 0.00000 -0.00004 0.00012 0.00008 2.16539 A24 1.90786 0.00000 -0.00020 0.00017 -0.00003 1.90783 A25 2.20294 -0.00002 0.00028 -0.00022 0.00006 2.20300 A26 2.17238 0.00002 -0.00008 0.00005 -0.00003 2.17235 A27 1.90786 0.00000 -0.00020 0.00017 -0.00003 1.90783 A28 2.17238 0.00002 -0.00008 0.00006 -0.00003 2.17235 A29 2.20294 -0.00002 0.00028 -0.00022 0.00006 2.20300 A30 2.21398 -0.00002 -0.00041 0.00029 -0.00011 2.21386 A31 1.90380 0.00001 0.00047 -0.00042 0.00005 1.90385 A32 2.16532 0.00000 -0.00004 0.00012 0.00008 2.16539 A33 1.80131 -0.00003 -0.00053 0.00050 -0.00002 1.80129 A34 1.95815 0.00003 0.00053 -0.00036 0.00018 1.95833 A35 1.95073 0.00000 -0.00108 0.00032 -0.00076 1.94997 A36 1.95815 0.00003 0.00053 -0.00035 0.00019 1.95833 A37 1.95072 0.00000 -0.00109 0.00034 -0.00074 1.94998 A38 1.84796 -0.00002 0.00151 -0.00043 0.00108 1.84904 A39 0.68489 0.00000 -0.00515 -0.00111 -0.00623 0.67866 A40 1.93518 -0.00009 0.00525 0.00073 0.00603 1.94121 A41 0.68490 0.00000 -0.00514 -0.00115 -0.00626 0.67864 A42 0.83492 -0.00003 -0.00838 -0.00226 -0.01050 0.82441 A43 2.16312 -0.00005 0.00527 0.00116 0.00637 2.16948 A44 1.93519 -0.00009 0.00525 0.00070 0.00600 1.94119 A45 2.16314 -0.00005 0.00528 0.00107 0.00628 2.16943 D1 -0.00003 0.00001 -0.00002 0.00012 0.00010 0.00007 D2 3.13174 0.00003 0.00082 0.00040 0.00120 3.13294 D3 -3.13217 -0.00001 -0.00107 0.00118 0.00013 -3.13204 D4 -0.00040 0.00002 -0.00023 0.00146 0.00123 0.00083 D5 3.13896 0.00000 0.00141 -0.00043 0.00097 3.13993 D6 -0.01966 0.00003 0.00099 0.00253 0.00351 -0.01614 D7 -0.01146 0.00001 0.00239 -0.00143 0.00094 -0.01053 D8 3.11311 0.00004 0.00197 0.00153 0.00348 3.11659 D9 0.01213 -0.00004 -0.00201 -0.00100 -0.00299 0.00914 D10 -3.11425 -0.00001 -0.00262 0.00264 0.00004 -3.11421 D11 -3.13864 -0.00002 -0.00123 -0.00074 -0.00196 -3.14060 D12 0.01817 0.00001 -0.00184 0.00291 0.00107 0.01924 D13 -3.14135 -0.00002 0.00101 0.00080 0.00177 -3.13958 D14 -0.01201 0.00004 0.00208 0.00057 0.00262 -0.00939 D15 1.65201 -0.00007 -0.00637 -0.00284 -0.00912 1.64289 D16 -0.01500 -0.00005 0.00163 -0.00285 -0.00126 -0.01627 D17 3.11433 0.00001 0.00270 -0.00309 -0.00041 3.11392 D18 -1.50484 -0.00010 -0.00575 -0.00649 -0.01215 -1.51699 D19 -3.12839 -0.00007 -0.00110 -0.00002 -0.00115 -3.12954 D20 0.00017 -0.00001 0.00009 -0.00062 -0.00052 -0.00035 D21 0.00008 -0.00001 0.00004 -0.00027 -0.00023 -0.00016 D22 3.12864 0.00005 0.00124 -0.00087 0.00039 3.12903 D23 -2.50693 -0.00004 -0.00134 -0.00070 -0.00205 -2.50899 D24 -0.43819 -0.00002 0.00205 0.00040 0.00229 -0.43590 D25 0.01159 -0.00001 -0.00232 0.00099 -0.00130 0.01028 D26 -3.11294 -0.00004 -0.00190 -0.00198 -0.00386 -3.11680 D27 3.14101 0.00004 -0.00120 0.00044 -0.00072 3.14029 D28 0.01648 0.00001 -0.00079 -0.00253 -0.00328 0.01320 D29 -1.65233 0.00009 0.00620 0.00398 0.01008 -1.64225 D30 1.50632 0.00006 0.00661 0.00101 0.00753 1.51385 D31 2.50692 0.00003 0.00132 0.00077 0.00211 2.50903 D32 0.43823 0.00002 -0.00204 -0.00052 -0.00240 0.43583 D33 -3.13780 0.00001 -0.00134 0.00056 -0.00078 -3.13858 D34 0.00039 0.00001 -0.00226 0.00074 -0.00152 -0.00113 D35 -0.01010 0.00001 0.00054 -0.00018 0.00035 -0.00975 D36 3.12809 0.00000 -0.00038 0.00000 -0.00038 3.12770 D37 0.01536 -0.00001 -0.00081 0.00024 -0.00057 0.01479 D38 2.12691 0.00002 -0.00021 -0.00005 -0.00027 2.12664 D39 -2.08354 0.00001 0.00133 -0.00063 0.00071 -2.08283 D40 -3.13966 -0.00002 0.00100 -0.00048 0.00052 -3.13914 D41 -1.02811 0.00002 0.00160 -0.00077 0.00083 -1.02728 D42 1.04463 0.00000 0.00315 -0.00135 0.00180 1.04643 D43 -0.00001 0.00000 -0.00001 0.00005 0.00004 0.00003 D44 3.13825 0.00000 -0.00090 0.00021 -0.00070 3.13756 D45 -3.13827 0.00000 0.00089 -0.00013 0.00076 -3.13751 D46 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D47 3.13779 -0.00001 0.00134 -0.00055 0.00079 3.13858 D48 0.01012 -0.00001 -0.00052 0.00011 -0.00042 0.00970 D49 -0.00040 -0.00001 0.00226 -0.00072 0.00154 0.00115 D50 -3.12807 0.00000 0.00039 -0.00006 0.00034 -3.12773 D51 -0.01536 0.00001 0.00081 -0.00021 0.00060 -0.01477 D52 -2.12692 -0.00002 0.00021 0.00009 0.00030 -2.12662 D53 2.08354 -0.00001 -0.00134 0.00064 -0.00070 2.08284 D54 3.13967 0.00001 -0.00099 0.00043 -0.00057 3.13911 D55 1.02812 -0.00002 -0.00159 0.00072 -0.00087 1.02725 D56 -1.04461 -0.00001 -0.00313 0.00128 -0.00186 -1.04647 D57 -1.23268 0.00000 0.00087 -0.00024 0.00062 -1.23206 D58 -1.51978 0.00004 0.00332 0.00066 0.00394 -1.51585 D59 -0.78569 0.00000 -0.00081 -0.00054 -0.00133 -0.78702 D60 -0.49860 -0.00004 -0.00327 -0.00136 -0.00458 -0.50318 D61 0.78586 0.00000 0.00092 -0.00006 0.00083 0.78670 D62 0.49876 0.00004 0.00337 0.00083 0.00415 0.50291 D63 1.23285 0.00000 -0.00077 -0.00036 -0.00112 1.23173 D64 1.51994 -0.00004 -0.00322 -0.00118 -0.00437 1.51557 D65 2.91818 0.00000 0.00089 -0.00013 0.00074 2.91892 D66 2.63108 0.00004 0.00334 0.00076 0.00406 2.63513 D67 -2.91802 0.00000 -0.00079 -0.00043 -0.00121 -2.91923 D68 -2.63093 -0.00004 -0.00325 -0.00125 -0.00446 -2.63539 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.050251 0.001800 NO RMS Displacement 0.012775 0.001200 NO Predicted change in Energy=-6.145191D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.054456 0.672612 0.571827 2 1 0 -2.551669 1.260694 1.338493 3 6 0 -2.055525 -0.670448 0.571672 4 1 0 -2.553723 -1.257915 1.338170 5 6 0 -1.374703 -1.445889 -0.498214 6 6 0 -0.682954 -0.671652 -1.560649 7 1 0 -0.194463 -1.259935 -2.332437 8 6 0 -0.682116 0.672150 -1.560657 9 1 0 -0.192778 1.259839 -2.332366 10 6 0 -1.373291 1.447209 -0.498452 11 8 0 -1.400853 -2.670789 -0.512177 12 8 0 -1.395402 2.672206 -0.510774 13 6 0 2.297086 1.179602 0.492925 14 6 0 1.579368 0.733551 1.546771 15 6 0 1.578262 -0.734793 1.546912 16 6 0 2.295338 -1.182126 0.493175 17 1 0 2.483765 2.212804 0.224390 18 1 0 1.079466 1.348004 2.288172 19 1 0 1.077422 -1.348350 2.288421 20 1 0 2.480466 -2.215659 0.224844 21 6 0 2.834243 -0.001742 -0.272663 22 1 0 2.504788 -0.001607 -1.322082 23 1 0 3.935182 -0.002550 -0.301247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086664 0.000000 3 C 1.343060 2.136232 0.000000 4 H 2.136231 2.518610 1.086664 0.000000 5 C 2.468826 3.476254 1.486433 2.190372 0.000000 6 C 2.869759 3.953617 2.535891 3.499519 1.485506 7 H 3.953361 5.038425 3.499271 4.363424 2.189046 8 C 2.535904 3.499527 2.869782 3.953639 2.468715 9 H 3.499288 4.363436 3.953387 5.038450 3.475921 10 C 1.486433 2.190372 2.468821 3.476247 2.893098 11 O 3.574995 4.495099 2.367422 2.597904 1.225258 12 O 2.367436 2.597905 3.575023 4.495126 4.118167 13 C 4.381687 4.922599 4.730127 5.494204 4.621428 14 C 3.762832 4.169739 4.016774 4.592591 4.202197 15 C 4.015995 4.591485 3.762929 4.170195 3.661721 16 C 4.729371 5.493215 4.381550 4.922718 3.810725 17 H 4.805034 5.244362 5.388775 6.217932 5.366187 18 H 3.636407 3.754284 4.104715 4.570927 4.646798 19 H 4.103614 4.569440 3.636225 3.754513 3.713188 20 H 5.387766 6.216722 4.804495 5.244027 3.997209 21 C 5.006725 5.761737 5.006985 5.762199 4.455520 22 H 4.982788 5.851481 4.982982 5.851819 4.220801 23 H 6.090473 6.809094 6.090701 6.809516 5.506078 6 7 8 9 10 6 C 0.000000 7 H 1.086443 0.000000 8 C 1.343803 2.136914 0.000000 9 H 2.136932 2.519774 1.086445 0.000000 10 C 2.468683 3.475883 1.485503 2.189054 0.000000 11 O 2.368801 2.599853 3.576470 4.496929 4.118113 12 O 3.576480 4.496937 2.368809 2.599862 1.225259 13 C 4.065088 4.487965 3.653813 3.766713 3.811313 14 C 4.092524 4.708367 3.843720 4.297113 3.662027 15 C 3.843698 4.297404 4.092161 4.707859 4.201941 16 C 3.653628 3.766862 4.064701 4.487493 4.621208 17 H 4.640534 5.076434 3.947506 3.822175 3.998189 18 H 4.690261 5.456580 4.286424 4.793302 3.713641 19 H 4.286278 4.793521 4.689755 5.455981 4.646268 20 H 3.947045 3.822086 4.639976 5.075888 5.365743 21 C 3.805045 3.872826 3.804976 3.872573 4.455758 22 H 3.266125 3.144863 3.266072 3.144644 4.221011 23 H 4.833318 4.770819 4.833298 4.770653 5.506412 11 12 13 14 15 11 O 0.000000 12 O 5.342998 0.000000 13 C 5.432356 4.107280 0.000000 14 C 4.970967 4.103795 1.350804 0.000000 15 C 4.106465 4.968339 2.300545 1.468344 0.000000 16 C 4.109583 5.430042 2.361729 2.300543 1.350803 17 H 6.283491 3.974853 1.083728 2.180554 3.355194 18 H 5.490412 3.963909 2.175746 1.084956 2.266342 19 H 3.966616 5.487734 3.331956 2.266342 1.084955 20 H 3.976805 6.281299 3.410762 3.355191 2.180551 21 C 5.011708 5.009650 1.506730 2.329315 2.329315 22 H 4.799428 4.797810 2.175464 3.102770 3.102764 23 H 5.969695 5.967692 2.170611 3.083322 3.083333 16 17 18 19 20 16 C 0.000000 17 H 3.410762 0.000000 18 H 3.331954 2.641805 0.000000 19 H 2.175744 4.349695 2.696355 0.000000 20 H 1.083727 4.428464 4.349692 2.641800 0.000000 21 C 1.506729 2.296543 3.385105 3.385104 2.296541 22 H 2.175466 2.701043 4.109371 4.109358 2.701037 23 H 2.170620 2.700130 4.084630 4.084648 2.700152 21 22 23 21 C 0.000000 22 H 1.099919 0.000000 23 H 1.101310 1.757308 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 1.854949 0.672842 -1.059763 2 1 0 2.156725 1.260993 -1.922230 3 6 0 1.856133 -0.670217 -1.059932 4 1 0 2.159002 -1.257617 -1.922527 5 6 0 1.447669 -1.445752 0.140563 6 6 0 1.026701 -0.671609 1.336479 7 1 0 0.734610 -1.259958 2.201861 8 6 0 1.025780 0.672194 1.336752 9 1 0 0.732752 1.259816 2.202315 10 6 0 1.446119 1.447346 0.141273 11 8 0 1.476479 -2.670649 0.147885 12 8 0 1.470417 2.672345 0.148078 13 6 0 -2.354570 1.179436 0.045903 14 6 0 -1.906364 0.733481 -1.147792 15 6 0 -1.905204 -0.734863 -1.148265 16 6 0 -2.352739 -1.182292 0.045129 17 1 0 -2.472540 2.212613 0.351017 18 1 0 -1.596002 1.348001 -1.986345 19 1 0 -1.593857 -1.348353 -1.987205 20 1 0 -2.469083 -2.215850 0.349574 21 6 0 -2.695365 -0.001979 0.916738 22 1 0 -2.127105 -0.001845 1.858492 23 1 0 -3.758323 -0.002888 1.204842 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9919126 0.6976795 0.5331377 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 724.7667882402 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= 5.79D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Trans_states_complab\reactants_B3LYP_fromIRC_E_MOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000134 -0.003406 -0.000538 Ang= -0.40 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) = -575.554826766 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0095 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 -0.000087163 0.000050556 -0.000005174 2 1 0.000017791 -0.000016942 -0.000048108 3 6 0.000067297 -0.000052327 0.000098491 4 1 0.000037276 0.000016811 -0.000034728 5 6 -0.000116008 -0.000064759 -0.000168758 6 6 0.000066659 0.000021665 0.000028899 7 1 -0.000031110 -0.000007237 0.000032853 8 6 -0.000063692 -0.000025429 -0.000042692 9 1 -0.000051884 0.000004693 0.000021665 10 6 0.000322946 0.000084649 0.000113537 11 8 0.000049458 -0.000022489 0.000048055 12 8 -0.000104065 0.000015155 -0.000047966 13 6 -0.000128526 -0.000149919 0.000030552 14 6 0.000126616 -0.000198210 -0.000075628 15 6 0.000129343 0.000200566 -0.000073530 16 6 -0.000129839 0.000144697 0.000023155 17 1 0.000048257 0.000085024 -0.000006175 18 1 -0.000061929 0.000072796 0.000035491 19 1 -0.000060850 -0.000072905 0.000038405 20 1 0.000050390 -0.000086412 -0.000005977 21 6 -0.000085547 0.000001519 0.000315042 22 1 0.000147662 -0.000000779 -0.000175876 23 1 -0.000143079 -0.000000723 -0.000101536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322946 RMS 0.000098678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000140452 RMS 0.000046594 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 3 4 5 6 7 8 9 10 11 12 DE= -6.83D-06 DEPred=-6.15D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 7.1352D-01 3.6606D-01 Trust test= 1.11D+00 RLast= 1.22D-01 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00038 0.00230 0.00671 0.00730 0.00959 Eigenvalues --- 0.01017 0.01235 0.01499 0.01622 0.01784 Eigenvalues --- 0.01816 0.01835 0.01841 0.01994 0.02165 Eigenvalues --- 0.02328 0.03261 0.03281 0.03356 0.03466 Eigenvalues --- 0.03883 0.05056 0.07490 0.09632 0.11195 Eigenvalues --- 0.11565 0.13984 0.15149 0.15998 0.15999 Eigenvalues --- 0.16000 0.16018 0.16182 0.16756 0.17647 Eigenvalues --- 0.18873 0.21999 0.22517 0.24995 0.25053 Eigenvalues --- 0.28931 0.30125 0.30511 0.30801 0.31002 Eigenvalues --- 0.32100 0.32465 0.32486 0.33397 0.33864 Eigenvalues --- 0.34389 0.34466 0.34968 0.36616 0.36758 Eigenvalues --- 0.36813 0.39679 0.45655 0.49596 0.55424 Eigenvalues --- 0.59545 0.91862 1.00167 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-9.87390687D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91978 1.34285 -2.60587 1.19204 0.15120 Iteration 1 RMS(Cart)= 0.00903597 RMS(Int)= 0.00003602 Iteration 2 RMS(Cart)= 0.00003726 RMS(Int)= 0.00003046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05350 -0.00005 -0.00003 -0.00005 -0.00008 2.05341 R2 2.53802 0.00008 0.00005 0.00008 0.00010 2.53811 R3 2.80895 0.00002 -0.00019 0.00012 -0.00008 2.80887 R4 2.05350 -0.00005 -0.00003 -0.00005 -0.00008 2.05341 R5 2.80895 0.00002 -0.00019 0.00012 -0.00008 2.80887 R6 2.80720 -0.00003 0.00002 -0.00005 -0.00001 2.80719 R7 2.31540 0.00002 0.00015 -0.00008 0.00007 2.31548 R8 2.05308 -0.00002 0.00004 -0.00006 0.00001 2.05309 R9 2.53942 0.00005 0.00009 -0.00005 0.00015 2.53956 R10 6.17208 -0.00012 -0.00378 0.00342 -0.00042 6.17166 R11 5.94293 0.00005 0.01064 0.00821 0.01889 5.96182 R12 2.05308 -0.00002 0.00004 -0.00006 0.00000 2.05309 R13 2.80719 -0.00003 0.00003 -0.00005 0.00000 2.80719 R14 6.17198 -0.00012 -0.00370 0.00345 -0.00032 6.17166 R15 5.94252 0.00006 0.01098 0.00832 0.01935 5.96186 R16 2.31540 0.00002 0.00015 -0.00008 0.00007 2.31548 R17 2.55265 -0.00007 0.00001 -0.00001 0.00000 2.55265 R18 2.04795 0.00009 0.00011 0.00000 0.00011 2.04806 R19 2.84731 -0.00005 0.00001 -0.00014 -0.00012 2.84719 R20 2.77477 -0.00014 -0.00005 -0.00031 -0.00036 2.77440 R21 2.05027 0.00009 0.00007 0.00008 0.00015 2.05042 R22 2.55265 -0.00007 0.00002 -0.00001 0.00001 2.55265 R23 2.05027 0.00010 0.00007 0.00008 0.00015 2.05042 R24 2.04795 0.00009 0.00011 0.00000 0.00011 2.04806 R25 2.84731 -0.00004 0.00002 -0.00013 -0.00012 2.84719 R26 2.07855 0.00009 -0.00047 0.00041 -0.00006 2.07848 R27 2.08117 -0.00014 0.00018 -0.00020 -0.00002 2.08115 A1 2.14230 0.00000 -0.00008 0.00005 -0.00003 2.14227 A2 2.02157 -0.00002 0.00009 -0.00013 -0.00004 2.02153 A3 2.11928 0.00002 -0.00001 0.00008 0.00007 2.11934 A4 2.14230 0.00000 -0.00008 0.00005 -0.00003 2.14227 A5 2.11928 0.00002 -0.00001 0.00008 0.00006 2.11934 A6 2.02157 -0.00002 0.00009 -0.00013 -0.00004 2.02153 A7 2.04448 -0.00005 0.00009 -0.00022 -0.00009 2.04439 A8 2.11759 0.00001 0.00006 0.00008 0.00012 2.11771 A9 2.12096 0.00004 -0.00013 0.00014 -0.00001 2.12096 A10 2.02109 -0.00003 0.00000 -0.00014 -0.00011 2.02098 A11 2.11939 0.00003 -0.00009 0.00014 0.00001 2.11940 A12 2.10502 -0.00010 -0.00763 -0.00235 -0.01000 2.09502 A13 2.14265 0.00000 0.00009 -0.00001 0.00009 2.14274 A14 2.14268 -0.00001 0.00006 -0.00001 0.00006 2.14273 A15 2.11935 0.00004 -0.00005 0.00015 0.00006 2.11941 A16 2.02110 -0.00003 -0.00002 -0.00014 -0.00012 2.02098 A17 2.10529 -0.00012 -0.00787 -0.00243 -0.01032 2.09497 A18 2.04450 -0.00006 0.00007 -0.00023 -0.00011 2.04439 A19 2.11761 0.00001 0.00004 0.00008 0.00009 2.11771 A20 2.12098 0.00005 -0.00014 0.00014 -0.00003 2.12095 A21 2.21387 0.00000 -0.00017 0.00005 -0.00011 2.21375 A22 1.90385 0.00001 -0.00012 0.00020 0.00009 1.90394 A23 2.16539 -0.00001 0.00027 -0.00026 0.00001 2.16541 A24 1.90783 0.00001 0.00005 -0.00007 -0.00002 1.90781 A25 2.20300 -0.00003 -0.00018 0.00005 -0.00013 2.20287 A26 2.17235 0.00002 0.00012 0.00002 0.00015 2.17250 A27 1.90783 0.00001 0.00005 -0.00007 -0.00002 1.90781 A28 2.17235 0.00002 0.00012 0.00002 0.00014 2.17250 A29 2.20300 -0.00003 -0.00017 0.00005 -0.00012 2.20287 A30 2.21386 0.00000 -0.00017 0.00005 -0.00011 2.21375 A31 1.90385 0.00001 -0.00012 0.00020 0.00008 1.90394 A32 2.16539 -0.00001 0.00027 -0.00026 0.00001 2.16541 A33 1.80129 -0.00004 0.00010 -0.00026 -0.00015 1.80113 A34 1.95833 0.00002 0.00177 -0.00029 0.00149 1.95981 A35 1.94997 0.00003 -0.00199 0.00093 -0.00106 1.94890 A36 1.95833 0.00002 0.00177 -0.00029 0.00148 1.95981 A37 1.94998 0.00003 -0.00201 0.00093 -0.00108 1.94890 A38 1.84904 -0.00007 0.00030 -0.00094 -0.00065 1.84839 A39 0.67866 0.00001 -0.00018 -0.00066 -0.00090 0.67776 A40 1.94121 -0.00011 -0.00055 0.00045 -0.00001 1.94121 A41 0.67864 0.00001 -0.00016 -0.00066 -0.00088 0.67776 A42 0.82441 0.00000 -0.00147 -0.00124 -0.00273 0.82168 A43 2.16948 -0.00009 0.00051 0.00060 0.00107 2.17056 A44 1.94119 -0.00011 -0.00053 0.00045 0.00001 1.94121 A45 2.16943 -0.00008 0.00056 0.00062 0.00113 2.17056 D1 0.00007 -0.00001 -0.00006 -0.00002 -0.00008 -0.00001 D2 3.13294 -0.00002 -0.00037 -0.00028 -0.00067 3.13228 D3 -3.13204 -0.00003 -0.00044 0.00003 -0.00039 -3.13244 D4 0.00083 -0.00004 -0.00075 -0.00023 -0.00098 -0.00015 D5 3.13993 0.00002 0.00077 -0.00038 0.00038 3.14031 D6 -0.01614 -0.00004 -0.00141 -0.00109 -0.00251 -0.01865 D7 -0.01053 0.00004 0.00112 -0.00042 0.00068 -0.00985 D8 3.11659 -0.00002 -0.00106 -0.00114 -0.00221 3.11437 D9 0.00914 0.00002 0.00012 0.00082 0.00096 0.01010 D10 -3.11421 -0.00004 -0.00108 0.00047 -0.00059 -3.11480 D11 -3.14060 0.00002 -0.00017 0.00057 0.00041 -3.14019 D12 0.01924 -0.00004 -0.00137 0.00022 -0.00114 0.01810 D13 -3.13958 -0.00004 0.00011 -0.00013 -0.00005 -3.13963 D14 -0.00939 -0.00002 0.00010 -0.00075 -0.00066 -0.01005 D15 1.64289 -0.00008 -0.00527 -0.00204 -0.00722 1.63566 D16 -0.01627 0.00002 0.00131 0.00022 0.00150 -0.01477 D17 3.11392 0.00004 0.00131 -0.00040 0.00089 3.11481 D18 -1.51699 -0.00001 -0.00406 -0.00169 -0.00567 -1.52266 D19 -3.12954 -0.00001 0.00014 0.00071 0.00084 -3.12870 D20 -0.00035 0.00003 0.00031 0.00010 0.00042 0.00006 D21 -0.00016 0.00001 0.00014 0.00004 0.00018 0.00003 D22 3.12903 0.00005 0.00031 -0.00056 -0.00024 3.12879 D23 -2.50899 -0.00004 -0.00057 -0.00055 -0.00110 -2.51009 D24 -0.43590 -0.00004 0.00100 0.00006 0.00095 -0.43495 D25 0.01028 -0.00004 -0.00090 0.00049 -0.00039 0.00989 D26 -3.11680 0.00002 0.00129 0.00121 0.00251 -3.11429 D27 3.14029 0.00000 -0.00074 -0.00007 -0.00078 3.13951 D28 0.01320 0.00006 0.00144 0.00064 0.00212 0.01532 D29 -1.64225 0.00003 0.00468 0.00186 0.00646 -1.63579 D30 1.51385 0.00009 0.00687 0.00257 0.00936 1.52321 D31 2.50903 0.00004 0.00053 0.00053 0.00106 2.51009 D32 0.43583 0.00006 -0.00094 -0.00005 -0.00087 0.43496 D33 -3.13858 0.00001 -0.00010 0.00039 0.00029 -3.13829 D34 -0.00113 0.00002 -0.00056 0.00110 0.00054 -0.00059 D35 -0.00975 -0.00001 -0.00109 0.00029 -0.00081 -0.01056 D36 3.12770 0.00001 -0.00155 0.00099 -0.00056 3.12714 D37 0.01479 0.00001 0.00168 -0.00042 0.00126 0.01605 D38 2.12664 0.00003 0.00479 -0.00108 0.00371 2.13036 D39 -2.08283 -0.00002 0.00501 -0.00184 0.00317 -2.07966 D40 -3.13914 0.00000 0.00072 -0.00052 0.00020 -3.13893 D41 -1.02728 0.00002 0.00383 -0.00118 0.00265 -1.02463 D42 1.04643 -0.00004 0.00404 -0.00194 0.00211 1.04854 D43 0.00003 0.00000 -0.00002 -0.00002 -0.00004 -0.00001 D44 3.13756 0.00001 -0.00046 0.00069 0.00023 3.13778 D45 -3.13751 -0.00002 0.00043 -0.00072 -0.00029 -3.13779 D46 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 D47 3.13858 -0.00001 0.00009 -0.00038 -0.00029 3.13829 D48 0.00970 0.00001 0.00112 -0.00025 0.00087 0.01057 D49 0.00115 -0.00003 0.00055 -0.00111 -0.00056 0.00058 D50 -3.12773 -0.00001 0.00158 -0.00098 0.00060 -3.12714 D51 -0.01477 -0.00001 -0.00169 0.00040 -0.00129 -0.01606 D52 -2.12662 -0.00003 -0.00480 0.00106 -0.00374 -2.13037 D53 2.08284 0.00002 -0.00501 0.00182 -0.00319 2.07966 D54 3.13911 0.00000 -0.00069 0.00053 -0.00017 3.13894 D55 1.02725 -0.00002 -0.00380 0.00118 -0.00262 1.02463 D56 -1.04647 0.00004 -0.00401 0.00195 -0.00206 -1.04853 D57 -1.23206 0.00001 -0.00118 0.00047 -0.00071 -1.23277 D58 -1.51585 0.00004 -0.00035 0.00093 0.00060 -1.51525 D59 -0.78702 0.00001 -0.00094 0.00028 -0.00066 -0.78768 D60 -0.50318 -0.00003 -0.00181 -0.00019 -0.00203 -0.50521 D61 0.78670 0.00000 0.00125 -0.00024 0.00102 0.78772 D62 0.50291 0.00003 0.00209 0.00023 0.00234 0.50524 D63 1.23173 0.00000 0.00150 -0.00042 0.00107 1.23281 D64 1.51557 -0.00004 0.00062 -0.00089 -0.00029 1.51528 D65 2.91892 0.00000 0.00003 0.00011 0.00014 2.91906 D66 2.63513 0.00003 0.00086 0.00057 0.00146 2.63659 D67 -2.91923 0.00000 0.00027 -0.00007 0.00020 -2.91903 D68 -2.63539 -0.00004 -0.00060 -0.00054 -0.00117 -2.63656 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.043138 0.001800 NO RMS Displacement 0.009054 0.001200 NO Predicted change in Energy=-1.959385D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.038637 0.672911 0.574716 2 1 0 -2.529358 1.260977 1.345503 3 6 0 -2.039461 -0.670200 0.574783 4 1 0 -2.530895 -1.257586 1.345635 5 6 0 -1.368450 -1.445740 -0.501151 6 6 0 -0.685627 -0.671524 -1.569355 7 1 0 -0.204175 -1.259914 -2.345478 8 6 0 -0.684759 0.672355 -1.569393 9 1 0 -0.202567 1.260074 -2.345565 10 6 0 -1.366514 1.447520 -0.501195 11 8 0 -1.393944 -2.670700 -0.514403 12 8 0 -1.390880 2.672498 -0.514810 13 6 0 2.289224 1.179272 0.495753 14 6 0 1.572207 0.733074 1.550016 15 6 0 1.571290 -0.735077 1.550046 16 6 0 2.287736 -1.182214 0.495793 17 1 0 2.475770 2.212605 0.227388 18 1 0 1.072517 1.347583 2.291628 19 1 0 1.070832 -1.348929 2.291684 20 1 0 2.472983 -2.215790 0.227466 21 6 0 2.827031 -0.001823 -0.269637 22 1 0 2.501102 -0.001639 -1.320124 23 1 0 3.928032 -0.002518 -0.295243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086619 0.000000 3 C 1.343111 2.136224 0.000000 4 H 2.136224 2.518563 1.086620 0.000000 5 C 2.468870 3.476227 1.486389 2.190274 0.000000 6 C 2.869700 3.953517 2.535783 3.499378 1.485501 7 H 3.953302 5.038324 3.499137 4.363249 2.188974 8 C 2.535781 3.499377 2.869697 3.953514 2.468785 9 H 3.499136 4.363248 3.953299 5.038321 3.476000 10 C 1.486389 2.190274 2.468871 3.476228 2.893260 11 O 3.575128 4.495164 2.367492 2.597939 1.225297 12 O 2.367489 2.597939 3.575123 4.495159 4.118322 13 C 4.358098 4.893617 4.707898 5.467552 4.611191 14 C 3.740725 4.140452 3.995548 4.565079 4.195472 15 C 3.995656 4.565236 3.740704 4.140377 3.654384 16 C 4.707995 5.467685 4.358100 4.893579 3.798821 17 H 4.782380 5.216041 5.368291 6.193496 5.356517 18 H 3.616939 3.725071 4.086980 4.546029 4.643338 19 H 4.087128 4.546234 3.616953 3.725023 3.709367 20 H 5.368416 6.193653 4.782430 5.216057 3.985031 21 C 4.984267 5.735351 4.984227 5.735278 4.443034 22 H 4.965347 5.831406 4.965316 5.831352 4.210651 23 H 6.067468 6.781324 6.067431 6.781254 5.493451 6 7 8 9 10 6 C 0.000000 7 H 1.086447 0.000000 8 C 1.343880 2.137039 0.000000 9 H 2.137036 2.519989 1.086446 0.000000 10 C 2.468789 3.476005 1.485502 2.188974 0.000000 11 O 2.368826 2.599750 3.576585 4.497056 4.118332 12 O 3.576581 4.497053 2.368824 2.599749 1.225297 13 C 4.066922 4.498806 3.656005 3.780032 3.798721 14 C 4.098925 4.722543 3.850753 4.313131 3.654310 15 C 3.850763 4.313101 4.098966 4.722603 4.195475 16 C 3.656026 3.780010 4.066958 4.498855 4.611185 17 H 4.641219 5.085286 3.948384 3.834174 3.984888 18 H 4.698409 5.470990 4.295513 4.810099 3.709275 19 H 4.295538 4.810077 4.698469 5.471063 4.643378 20 H 3.948435 3.834177 4.641274 5.085341 5.356540 21 C 3.804803 3.883312 3.804806 3.883339 4.442976 22 H 3.265901 3.154859 3.265902 3.154882 4.210601 23 H 4.832885 4.781175 4.832882 4.781193 5.493381 11 12 13 14 15 11 O 0.000000 12 O 5.343199 0.000000 13 C 5.422953 4.098064 0.000000 14 C 4.964429 4.099361 1.350806 0.000000 15 C 4.098926 4.964841 2.300368 1.468152 0.000000 16 C 4.097665 5.423314 2.361486 2.300369 1.350806 17 H 6.274679 3.964006 1.083788 2.180546 3.355046 18 H 5.486696 3.962299 2.175747 1.085034 2.266316 19 H 3.961859 5.487105 3.331914 2.266316 1.085035 20 H 3.963640 6.275012 3.410599 3.355047 2.180546 21 C 4.999944 5.000288 1.506666 2.329334 2.329334 22 H 4.790037 4.790310 2.176430 3.104892 3.104893 23 H 5.957403 5.957746 2.169790 3.081556 3.081553 16 17 18 19 20 16 C 0.000000 17 H 3.410599 0.000000 18 H 3.331914 2.641679 0.000000 19 H 2.175747 4.349677 2.696513 0.000000 20 H 1.083788 4.428396 4.349678 2.641680 0.000000 21 C 1.506666 2.296543 3.385158 3.385158 2.296543 22 H 2.176427 2.701538 4.111692 4.111694 2.701535 23 H 2.169790 2.699810 4.082725 4.082721 2.699808 21 22 23 21 C 0.000000 22 H 1.099887 0.000000 23 H 1.101299 1.756846 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 1.835367 0.671352 -1.068323 2 1 0 2.126333 1.259022 -1.934767 3 6 0 1.835184 -0.671758 -1.068297 4 1 0 2.125979 -1.259541 -1.934721 5 6 0 1.442631 -1.446756 0.137785 6 6 0 1.037867 -0.671989 1.338876 7 1 0 0.757183 -1.259989 2.208265 8 6 0 1.038002 0.671891 1.338832 9 1 0 0.757458 1.260000 2.208193 10 6 0 1.442846 1.446505 0.137670 11 8 0 1.469685 -2.671734 0.144769 12 8 0 1.470657 2.671465 0.144748 13 6 0 -2.345592 1.180966 0.051002 14 6 0 -1.904046 0.734192 -1.144869 15 6 0 -1.904220 -0.733959 -1.144802 16 6 0 -2.345858 -1.180520 0.051115 17 1 0 -2.461235 2.214448 0.356185 18 1 0 -1.597327 1.348299 -1.985164 19 1 0 -1.597648 -1.348214 -1.985043 20 1 0 -2.461738 -2.213947 0.356394 21 6 0 -2.683983 0.000303 0.923681 22 1 0 -2.114543 0.000280 1.864685 23 1 0 -3.746376 0.000436 1.213819 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9905023 0.7008804 0.5353986 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 725.2344068949 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= 5.79D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Trans_states_complab\reactants_B3LYP_fromIRC_E_MOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000103 -0.001897 0.000423 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) = -575.554830859 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0095 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 0.000000603 -0.000005462 0.000037698 2 1 0.000011172 -0.000003186 -0.000019387 3 6 -0.000027177 0.000005605 0.000019539 4 1 0.000007694 0.000003240 -0.000021755 5 6 0.000091571 -0.000111077 -0.000001683 6 6 0.000002429 0.000090973 -0.000004453 7 1 -0.000026313 0.000004817 0.000016831 8 6 0.000025395 -0.000090605 0.000008469 9 1 -0.000022806 -0.000004412 0.000018944 10 6 0.000013198 0.000107754 -0.000051667 11 8 -0.000026709 0.000032747 -0.000008485 12 8 0.000000667 -0.000031114 0.000008570 13 6 -0.000098728 -0.000031480 -0.000006573 14 6 0.000079071 -0.000072158 -0.000048759 15 6 0.000077720 0.000071515 -0.000049785 16 6 -0.000097551 0.000032524 -0.000004601 17 1 0.000036433 0.000045742 -0.000001131 18 1 -0.000024937 0.000032485 0.000006185 19 1 -0.000025215 -0.000032406 0.000005662 20 1 0.000036038 -0.000045564 -0.000001102 21 6 -0.000003520 -0.000000311 0.000309753 22 1 0.000056004 0.000000345 -0.000115241 23 1 -0.000085041 0.000000029 -0.000097027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309753 RMS 0.000060068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000082849 RMS 0.000023302 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 3 4 5 6 7 8 9 10 11 12 13 DE= -4.09D-06 DEPred=-1.96D-06 R= 2.09D+00 TightC=F SS= 1.41D+00 RLast= 3.61D-02 DXNew= 7.1352D-01 1.0818D-01 Trust test= 2.09D+00 RLast= 3.61D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00050 0.00230 0.00517 0.00683 0.00975 Eigenvalues --- 0.01096 0.01235 0.01307 0.01615 0.01784 Eigenvalues --- 0.01840 0.01846 0.01958 0.01997 0.02170 Eigenvalues --- 0.02425 0.02833 0.03328 0.03378 0.03469 Eigenvalues --- 0.03883 0.04938 0.07457 0.09638 0.11253 Eigenvalues --- 0.11364 0.13368 0.14684 0.15997 0.15999 Eigenvalues --- 0.16000 0.16001 0.16071 0.16810 0.17502 Eigenvalues --- 0.19123 0.21999 0.22517 0.24995 0.25043 Eigenvalues --- 0.28926 0.30124 0.30539 0.30855 0.31002 Eigenvalues --- 0.32093 0.32472 0.32486 0.33387 0.33970 Eigenvalues --- 0.34038 0.34466 0.34795 0.36616 0.36754 Eigenvalues --- 0.36813 0.39080 0.45564 0.49595 0.55641 Eigenvalues --- 0.59282 0.91919 1.00168 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.33065485D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.43642 -0.19462 -0.86968 0.78120 -0.15331 Iteration 1 RMS(Cart)= 0.00338233 RMS(Int)= 0.00001779 Iteration 2 RMS(Cart)= 0.00000253 RMS(Int)= 0.00001772 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05341 -0.00002 -0.00005 0.00002 -0.00004 2.05338 R2 2.53811 0.00002 0.00004 -0.00001 0.00005 2.53816 R3 2.80887 0.00002 0.00004 0.00008 0.00013 2.80899 R4 2.05341 -0.00002 -0.00005 0.00001 -0.00004 2.05338 R5 2.80887 0.00002 0.00004 0.00008 0.00013 2.80899 R6 2.80719 0.00000 -0.00002 0.00002 -0.00001 2.80718 R7 2.31548 -0.00003 -0.00001 -0.00004 -0.00005 2.31543 R8 2.05309 -0.00002 -0.00004 -0.00001 -0.00002 2.05307 R9 2.53956 -0.00002 0.00006 -0.00016 -0.00010 2.53947 R10 6.17166 -0.00005 -0.00691 0.00097 -0.00592 6.16574 R11 5.96182 0.00002 -0.00147 0.00181 0.00030 5.96212 R12 2.05309 -0.00002 -0.00004 -0.00001 -0.00002 2.05307 R13 2.80719 0.00000 -0.00002 0.00002 -0.00001 2.80718 R14 6.17166 -0.00005 -0.00692 0.00097 -0.00593 6.16573 R15 5.96186 0.00002 -0.00153 0.00183 0.00025 5.96211 R16 2.31548 -0.00003 -0.00001 -0.00004 -0.00005 2.31543 R17 2.55265 -0.00006 -0.00001 -0.00004 -0.00005 2.55260 R18 2.04806 0.00005 0.00008 0.00003 0.00011 2.04817 R19 2.84719 -0.00002 -0.00009 -0.00004 -0.00013 2.84705 R20 2.77440 -0.00003 -0.00025 0.00014 -0.00011 2.77429 R21 2.05042 0.00003 0.00009 -0.00002 0.00007 2.05049 R22 2.55265 -0.00006 -0.00001 -0.00004 -0.00005 2.55260 R23 2.05042 0.00003 0.00009 -0.00002 0.00007 2.05049 R24 2.04806 0.00005 0.00008 0.00003 0.00011 2.04817 R25 2.84719 -0.00002 -0.00009 -0.00004 -0.00013 2.84705 R26 2.07848 0.00007 0.00012 0.00011 0.00023 2.07872 R27 2.08115 -0.00008 -0.00010 -0.00005 -0.00016 2.08099 A1 2.14227 0.00001 0.00001 0.00000 0.00001 2.14228 A2 2.02153 -0.00001 -0.00007 -0.00002 -0.00009 2.02144 A3 2.11934 0.00001 0.00006 0.00001 0.00008 2.11942 A4 2.14227 0.00001 0.00001 0.00000 0.00001 2.14228 A5 2.11934 0.00001 0.00006 0.00001 0.00008 2.11942 A6 2.02153 -0.00001 -0.00007 -0.00002 -0.00009 2.02144 A7 2.04439 -0.00003 -0.00013 -0.00007 -0.00022 2.04417 A8 2.11771 0.00001 0.00004 0.00004 0.00008 2.11779 A9 2.12096 0.00002 0.00009 0.00003 0.00012 2.12108 A10 2.02098 -0.00003 -0.00010 -0.00004 -0.00018 2.02080 A11 2.11940 0.00002 0.00007 0.00006 0.00014 2.11954 A12 2.09502 -0.00004 -0.00198 -0.00050 -0.00248 2.09254 A13 2.14274 0.00000 0.00002 -0.00002 0.00003 2.14277 A14 2.14273 0.00000 0.00003 -0.00002 0.00003 2.14277 A15 2.11941 0.00002 0.00006 0.00006 0.00014 2.11955 A16 2.02098 -0.00003 -0.00009 -0.00004 -0.00018 2.02080 A17 2.09497 -0.00004 -0.00193 -0.00051 -0.00243 2.09254 A18 2.04439 -0.00003 -0.00013 -0.00007 -0.00022 2.04417 A19 2.11771 0.00001 0.00004 0.00004 0.00009 2.11779 A20 2.12095 0.00002 0.00009 0.00003 0.00013 2.12108 A21 2.21375 0.00002 0.00002 0.00012 0.00014 2.21389 A22 1.90394 -0.00002 0.00002 -0.00021 -0.00019 1.90375 A23 2.16541 0.00000 -0.00005 0.00009 0.00003 2.16544 A24 1.90781 0.00001 0.00000 0.00007 0.00007 1.90788 A25 2.20287 -0.00002 -0.00007 -0.00008 -0.00015 2.20272 A26 2.17250 0.00001 0.00007 0.00002 0.00009 2.17259 A27 1.90781 0.00001 0.00000 0.00007 0.00007 1.90788 A28 2.17250 0.00001 0.00007 0.00002 0.00009 2.17259 A29 2.20287 -0.00002 -0.00007 -0.00008 -0.00015 2.20272 A30 2.21375 0.00002 0.00002 0.00012 0.00014 2.21389 A31 1.90394 -0.00002 0.00002 -0.00021 -0.00019 1.90375 A32 2.16541 0.00000 -0.00005 0.00009 0.00003 2.16544 A33 1.80113 0.00002 -0.00006 0.00029 0.00023 1.80136 A34 1.95981 -0.00001 0.00059 -0.00010 0.00049 1.96030 A35 1.94890 0.00002 -0.00023 0.00022 -0.00001 1.94889 A36 1.95981 -0.00001 0.00059 -0.00010 0.00049 1.96030 A37 1.94890 0.00002 -0.00022 0.00021 -0.00001 1.94889 A38 1.84839 -0.00005 -0.00063 -0.00048 -0.00112 1.84727 A39 0.67776 0.00000 0.00058 -0.00019 0.00037 0.67813 A40 1.94121 -0.00004 -0.00101 0.00018 -0.00085 1.94036 A41 0.67776 0.00000 0.00058 -0.00019 0.00036 0.67813 A42 0.82168 -0.00001 0.00034 -0.00031 -0.00004 0.82164 A43 2.17056 -0.00003 -0.00050 0.00019 -0.00029 2.17027 A44 1.94121 -0.00004 -0.00101 0.00018 -0.00085 1.94036 A45 2.17056 -0.00003 -0.00051 0.00020 -0.00029 2.17027 D1 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D2 3.13228 0.00000 -0.00016 -0.00005 -0.00020 3.13208 D3 -3.13244 0.00001 0.00033 0.00003 0.00035 -3.13209 D4 -0.00015 0.00001 0.00016 -0.00002 0.00014 -0.00001 D5 3.14031 0.00000 -0.00037 0.00046 0.00009 3.14040 D6 -0.01865 0.00001 -0.00034 0.00022 -0.00012 -0.01877 D7 -0.00985 0.00000 -0.00067 0.00043 -0.00023 -0.01007 D8 3.11437 0.00000 -0.00064 0.00019 -0.00044 3.11394 D9 0.01010 -0.00001 0.00040 -0.00040 0.00000 0.01009 D10 -3.11480 0.00001 0.00110 -0.00026 0.00083 -3.11397 D11 -3.14019 -0.00001 0.00024 -0.00044 -0.00020 -3.14039 D12 0.01810 0.00001 0.00094 -0.00030 0.00063 0.01873 D13 -3.13963 0.00000 0.00002 0.00048 0.00052 -3.13911 D14 -0.01005 0.00001 -0.00045 0.00040 -0.00004 -0.01009 D15 1.63566 0.00000 -0.00197 0.00018 -0.00183 1.63383 D16 -0.01477 -0.00001 -0.00067 0.00034 -0.00032 -0.01509 D17 3.11481 -0.00001 -0.00115 0.00026 -0.00088 3.11393 D18 -1.52266 -0.00002 -0.00267 0.00003 -0.00267 -1.52533 D19 -3.12870 -0.00001 0.00048 0.00008 0.00057 -3.12813 D20 0.00006 0.00000 -0.00007 0.00001 -0.00006 0.00000 D21 0.00003 0.00000 -0.00003 0.00001 -0.00003 0.00000 D22 3.12879 0.00000 -0.00058 -0.00007 -0.00065 3.12814 D23 -2.51009 -0.00003 -0.00028 -0.00017 -0.00044 -2.51053 D24 -0.43495 -0.00003 -0.00002 -0.00002 0.00003 -0.43492 D25 0.00989 0.00000 0.00062 -0.00043 0.00018 0.01008 D26 -3.11429 0.00000 0.00059 -0.00018 0.00040 -3.11390 D27 3.13951 0.00001 0.00011 -0.00050 -0.00040 3.13911 D28 0.01532 0.00000 0.00008 -0.00025 -0.00019 0.01513 D29 -1.63579 0.00001 0.00210 -0.00019 0.00195 -1.63384 D30 1.52321 0.00001 0.00207 0.00005 0.00216 1.52537 D31 2.51009 0.00003 0.00029 0.00017 0.00044 2.51053 D32 0.43496 0.00003 0.00000 0.00003 -0.00003 0.43493 D33 -3.13829 0.00000 0.00037 0.00031 0.00069 -3.13760 D34 -0.00059 0.00001 0.00074 0.00029 0.00103 0.00044 D35 -0.01056 -0.00001 -0.00045 -0.00011 -0.00056 -0.01111 D36 3.12714 0.00000 -0.00008 -0.00013 -0.00021 3.12693 D37 0.01605 0.00002 0.00068 0.00015 0.00083 0.01688 D38 2.13036 0.00002 0.00165 0.00016 0.00182 2.13217 D39 -2.07966 -0.00003 0.00109 -0.00038 0.00071 -2.07895 D40 -3.13893 0.00001 -0.00011 -0.00026 -0.00037 -3.13931 D41 -1.02463 0.00000 0.00086 -0.00025 0.00061 -1.02401 D42 1.04854 -0.00004 0.00030 -0.00079 -0.00049 1.04805 D43 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00001 D44 3.13778 0.00001 0.00036 -0.00003 0.00034 3.13812 D45 -3.13779 -0.00001 -0.00036 0.00005 -0.00031 -3.13810 D46 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 D47 3.13829 0.00000 -0.00037 -0.00034 -0.00070 3.13759 D48 0.01057 0.00001 0.00045 0.00007 0.00052 0.01109 D49 0.00058 -0.00001 -0.00074 -0.00028 -0.00102 -0.00044 D50 -3.12714 0.00000 0.00008 0.00012 0.00020 -3.12693 D51 -0.01606 -0.00002 -0.00068 -0.00013 -0.00081 -0.01687 D52 -2.13037 -0.00002 -0.00166 -0.00014 -0.00179 -2.13216 D53 2.07966 0.00003 -0.00110 0.00040 -0.00069 2.07896 D54 3.13894 -0.00001 0.00011 0.00026 0.00037 3.13931 D55 1.02463 0.00000 -0.00087 0.00025 -0.00062 1.02401 D56 -1.04853 0.00004 -0.00031 0.00079 0.00048 -1.04805 D57 -1.23277 0.00000 -0.00057 -0.00004 -0.00060 -1.23337 D58 -1.51525 0.00001 -0.00040 0.00004 -0.00033 -1.51557 D59 -0.78768 -0.00001 -0.00021 -0.00011 -0.00033 -0.78801 D60 -0.50521 -0.00002 -0.00037 -0.00020 -0.00060 -0.50581 D61 0.78772 0.00001 0.00012 0.00019 0.00033 0.78804 D62 0.50524 0.00002 0.00029 0.00028 0.00060 0.50584 D63 1.23281 0.00000 0.00048 0.00012 0.00059 1.23340 D64 1.51528 -0.00001 0.00032 0.00003 0.00033 1.51560 D65 2.91906 0.00000 -0.00022 0.00007 -0.00014 2.91893 D66 2.63659 0.00002 -0.00005 0.00016 0.00013 2.63672 D67 -2.91903 0.00000 0.00014 0.00000 0.00013 -2.91890 D68 -2.63656 -0.00002 -0.00002 -0.00009 -0.00014 -2.63670 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.015070 0.001800 NO RMS Displacement 0.003383 0.001200 NO Predicted change in Energy=-5.919815D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.032397 0.672899 0.576128 2 1 0 -2.521384 1.260963 1.347990 3 6 0 -2.033254 -0.670239 0.576175 4 1 0 -2.522991 -1.257624 1.348079 5 6 0 -1.364867 -1.445913 -0.501386 6 6 0 -0.684672 -0.671521 -1.571131 7 1 0 -0.205556 -1.259933 -2.348668 8 6 0 -0.683811 0.672308 -1.571176 9 1 0 -0.203943 1.260052 -2.348752 10 6 0 -1.363009 1.447644 -0.501481 11 8 0 -1.391152 -2.670826 -0.515069 12 8 0 -1.387758 2.672588 -0.515267 13 6 0 2.285092 1.179346 0.495881 14 6 0 1.568527 0.733077 1.550389 15 6 0 1.567602 -0.735017 1.550426 16 6 0 2.283619 -1.182240 0.495950 17 1 0 2.472078 2.212708 0.227697 18 1 0 1.068901 1.347689 2.292013 19 1 0 1.067204 -1.348962 2.292081 20 1 0 2.469316 -2.215851 0.227825 21 6 0 2.823136 -0.001805 -0.269116 22 1 0 2.498712 -0.001632 -1.320197 23 1 0 3.924062 -0.002494 -0.294337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086600 0.000000 3 C 1.343138 2.136237 0.000000 4 H 2.136237 2.518587 1.086600 0.000000 5 C 2.469007 3.476335 1.486456 2.190257 0.000000 6 C 2.869590 3.953388 2.535666 3.499246 1.485497 7 H 3.953177 5.038180 3.498989 4.363078 2.188844 8 C 2.535665 3.499246 2.869589 3.953387 2.468835 9 H 3.498987 4.363076 3.953176 5.038178 3.476026 10 C 1.486456 2.190257 2.469008 3.476335 2.893558 11 O 3.575249 4.495262 2.367585 2.597985 1.225271 12 O 2.367585 2.597984 3.575248 4.495262 4.118588 13 C 4.347831 4.882106 4.698459 5.457354 4.605293 14 C 3.730879 4.128801 3.986379 4.554595 4.190773 15 C 3.986412 4.554638 3.730889 4.128803 3.648929 16 C 4.698507 5.457405 4.347871 4.882142 3.791524 17 H 4.773124 5.205337 5.360115 6.184591 5.351562 18 H 3.607998 3.713333 4.079154 4.536557 4.640099 19 H 4.079209 4.536626 3.608025 3.713351 3.705108 20 H 5.360187 6.184665 4.773196 5.205410 3.978129 21 C 4.974521 5.724815 4.974520 5.724812 4.436075 22 H 4.958023 5.823636 4.958022 5.823634 4.205192 23 H 6.057497 6.770327 6.057498 6.770330 5.486264 6 7 8 9 10 6 C 0.000000 7 H 1.086436 0.000000 8 C 1.343829 2.137001 0.000000 9 H 2.137001 2.519986 1.086435 0.000000 10 C 2.468836 3.476028 1.485498 2.188843 0.000000 11 O 2.368882 2.599680 3.576623 4.497073 4.118589 12 O 3.576625 4.497074 2.368883 2.599681 1.225271 13 C 4.064203 4.499430 3.652971 3.780707 3.791484 14 C 4.098010 4.724627 3.849791 4.315397 3.648928 15 C 3.849791 4.315386 4.098026 4.724644 4.190801 16 C 3.653000 3.780725 4.064234 4.499455 4.605329 17 H 4.638925 5.085923 3.945683 3.834935 3.978054 18 H 4.698522 5.473559 4.295622 4.812952 3.705102 19 H 4.295626 4.812940 4.698547 5.473583 4.640143 20 H 3.945736 3.834975 4.638973 5.085958 5.351616 21 C 3.801115 3.883349 3.801114 3.883346 4.436068 22 H 3.262768 3.155019 3.262766 3.155015 4.205185 23 H 4.828895 4.780708 4.828889 4.780698 5.486249 11 12 13 14 15 11 O 0.000000 12 O 5.343415 0.000000 13 C 5.418543 4.091701 0.000000 14 C 4.961085 4.094906 1.350780 0.000000 15 C 4.094857 4.961150 2.300356 1.468094 0.000000 16 C 4.091697 5.418604 2.361587 2.300356 1.350780 17 H 6.270977 3.957501 1.083847 2.180649 3.355111 18 H 5.484526 3.958705 2.175672 1.085072 2.266345 19 H 3.958652 5.484606 3.331955 2.266345 1.085072 20 H 3.957538 6.271047 3.410741 3.355111 2.180649 21 C 4.994435 4.994456 1.506596 2.329097 2.329098 22 H 4.785799 4.785813 2.176805 3.105689 3.105687 23 H 5.951488 5.951496 2.169658 3.081010 3.081013 16 17 18 19 20 16 C 0.000000 17 H 3.410741 0.000000 18 H 3.331955 2.641697 0.000000 19 H 2.175672 4.349810 2.696652 0.000000 20 H 1.083847 4.428559 4.349810 2.641698 0.000000 21 C 1.506596 2.296548 3.384946 3.384946 2.296549 22 H 2.176808 2.701848 4.112552 4.112550 2.701851 23 H 2.169656 2.699611 4.082174 4.082177 2.699608 21 22 23 21 C 0.000000 22 H 1.100010 0.000000 23 H 1.101215 1.756135 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 1.828209 0.671539 -1.070467 2 1 0 2.116187 1.259255 -1.937853 3 6 0 1.828183 -0.671599 -1.070463 4 1 0 2.116137 -1.259332 -1.937846 5 6 0 1.440018 -1.446798 0.136991 6 6 0 1.039483 -0.671923 1.339423 7 1 0 0.762456 -1.259993 2.209924 8 6 0 1.039506 0.671907 1.339417 9 1 0 0.762500 1.259993 2.209913 10 6 0 1.440063 1.446760 0.136978 11 8 0 1.468061 -2.671727 0.144140 12 8 0 1.468185 2.671688 0.144129 13 6 0 -2.341138 1.180830 0.052388 14 6 0 -1.901419 0.734054 -1.144126 15 6 0 -1.901456 -0.734040 -1.144104 16 6 0 -2.341215 -1.180757 0.052418 17 1 0 -2.456995 2.214324 0.357661 18 1 0 -1.595781 1.348312 -1.984752 19 1 0 -1.595852 -1.348339 -1.984712 20 1 0 -2.457138 -2.214236 0.357717 21 6 0 -2.678750 0.000058 0.925102 22 1 0 -2.109549 0.000054 1.866394 23 1 0 -3.740831 0.000095 1.216063 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9900870 0.7028521 0.5366345 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 725.5459412193 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\reactants_B3LYP_fromIRC_E_MOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 -0.000441 -0.000048 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) = -575.554831479 A.U. after 9 cycles NFock= 9 Conv=0.74D-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 -0.000003119 -0.000006483 0.000002224 2 1 0.000002191 -0.000001845 -0.000003441 3 6 -0.000005058 0.000006521 0.000000856 4 1 0.000001969 0.000001853 -0.000003644 5 6 0.000004716 -0.000017233 0.000004476 6 6 0.000009523 0.000005687 -0.000009647 7 1 -0.000003099 0.000010321 0.000006898 8 6 0.000011301 -0.000005556 -0.000008737 9 1 -0.000002724 -0.000010069 0.000006706 10 6 -0.000000977 0.000016562 0.000001100 11 8 -0.000003013 0.000009413 -0.000000681 12 8 -0.000000920 -0.000009301 0.000000383 13 6 -0.000006394 -0.000020406 -0.000009806 14 6 0.000005965 -0.000021007 -0.000001164 15 6 0.000008101 0.000021069 0.000000274 16 6 -0.000007825 0.000020542 -0.000010902 17 1 0.000003337 0.000003225 0.000001453 18 1 -0.000007930 0.000004806 0.000001156 19 1 -0.000007827 -0.000004801 0.000001153 20 1 0.000003125 -0.000003163 0.000001332 21 6 0.000010198 -0.000000124 0.000062678 22 1 -0.000003002 -0.000000290 -0.000018666 23 1 -0.000008538 0.000000280 -0.000024000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062678 RMS 0.000011507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000018569 RMS 0.000004445 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 3 4 5 6 7 8 9 10 11 12 13 14 DE= -6.20D-07 DEPred=-5.92D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.12D-02 DXMaxT set to 4.24D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00046 0.00230 0.00626 0.00737 0.00975 Eigenvalues --- 0.01094 0.01228 0.01236 0.01621 0.01784 Eigenvalues --- 0.01840 0.01851 0.01972 0.02001 0.02120 Eigenvalues --- 0.02463 0.02752 0.03332 0.03381 0.03470 Eigenvalues --- 0.03886 0.04938 0.06805 0.09643 0.11266 Eigenvalues --- 0.11278 0.13070 0.14775 0.15982 0.15997 Eigenvalues --- 0.15999 0.16000 0.16061 0.16823 0.17386 Eigenvalues --- 0.19039 0.21999 0.22517 0.24995 0.25028 Eigenvalues --- 0.28917 0.30124 0.30571 0.30837 0.31003 Eigenvalues --- 0.32121 0.32471 0.32486 0.33228 0.33711 Eigenvalues --- 0.33969 0.34466 0.34742 0.36616 0.36732 Eigenvalues --- 0.36813 0.38525 0.45521 0.49595 0.55580 Eigenvalues --- 0.58811 0.91829 1.00168 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-7.11768918D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.04894 -0.05627 -0.01573 -0.03078 0.05384 Iteration 1 RMS(Cart)= 0.00070439 RMS(Int)= 0.00000441 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05338 0.00000 -0.00001 0.00000 -0.00001 2.05337 R2 2.53816 -0.00001 0.00000 -0.00001 -0.00001 2.53816 R3 2.80899 0.00000 0.00003 -0.00001 0.00002 2.80902 R4 2.05338 0.00000 -0.00001 0.00000 -0.00001 2.05337 R5 2.80899 0.00000 0.00003 -0.00001 0.00002 2.80902 R6 2.80718 0.00001 -0.00001 0.00002 0.00001 2.80719 R7 2.31543 -0.00001 -0.00001 0.00000 -0.00001 2.31542 R8 2.05307 -0.00001 -0.00001 -0.00003 -0.00003 2.05303 R9 2.53947 -0.00001 0.00000 -0.00001 -0.00001 2.53946 R10 6.16574 0.00000 -0.00301 0.00035 -0.00266 6.16308 R11 5.96212 0.00000 -0.00447 0.00043 -0.00405 5.95808 R12 2.05307 -0.00001 -0.00001 -0.00003 -0.00003 2.05303 R13 2.80718 0.00001 -0.00001 0.00002 0.00001 2.80719 R14 6.16573 0.00000 -0.00302 0.00035 -0.00266 6.16307 R15 5.96211 0.00000 -0.00447 0.00043 -0.00405 5.95806 R16 2.31543 -0.00001 -0.00001 0.00000 -0.00001 2.31542 R17 2.55260 0.00000 0.00000 0.00001 0.00001 2.55261 R18 2.04817 0.00000 0.00002 -0.00001 0.00001 2.04818 R19 2.84705 -0.00002 -0.00002 -0.00004 -0.00006 2.84699 R20 2.77429 -0.00002 -0.00003 -0.00004 -0.00007 2.77422 R21 2.05049 0.00001 0.00001 0.00001 0.00002 2.05051 R22 2.55260 0.00000 0.00000 0.00001 0.00001 2.55261 R23 2.05049 0.00001 0.00001 0.00001 0.00002 2.05051 R24 2.04817 0.00000 0.00002 -0.00001 0.00001 2.04818 R25 2.84705 -0.00002 -0.00002 -0.00005 -0.00006 2.84699 R26 2.07872 0.00001 0.00005 0.00002 0.00007 2.07879 R27 2.08099 -0.00001 -0.00003 0.00000 -0.00003 2.08096 A1 2.14228 0.00000 0.00000 -0.00001 0.00000 2.14228 A2 2.02144 0.00000 -0.00002 0.00001 -0.00001 2.02143 A3 2.11942 0.00000 0.00001 0.00000 0.00001 2.11943 A4 2.14228 0.00000 0.00000 -0.00001 0.00000 2.14228 A5 2.11942 0.00000 0.00001 0.00000 0.00001 2.11943 A6 2.02144 0.00000 -0.00002 0.00001 -0.00001 2.02143 A7 2.04417 0.00000 -0.00003 0.00001 -0.00003 2.04414 A8 2.11779 0.00000 0.00000 -0.00001 -0.00001 2.11779 A9 2.12108 0.00000 0.00004 0.00000 0.00004 2.12112 A10 2.02080 0.00000 -0.00003 0.00004 0.00000 2.02080 A11 2.11954 0.00000 0.00002 -0.00001 0.00002 2.11956 A12 2.09254 0.00000 0.00110 -0.00009 0.00101 2.09356 A13 2.14277 0.00000 0.00000 -0.00003 -0.00002 2.14275 A14 2.14277 0.00000 0.00000 -0.00003 -0.00002 2.14275 A15 2.11955 0.00000 0.00002 -0.00001 0.00002 2.11956 A16 2.02080 0.00000 -0.00003 0.00004 0.00000 2.02080 A17 2.09254 0.00000 0.00111 -0.00010 0.00101 2.09355 A18 2.04417 0.00000 -0.00003 0.00001 -0.00003 2.04414 A19 2.11779 0.00000 0.00000 -0.00001 -0.00001 2.11779 A20 2.12108 0.00000 0.00004 0.00000 0.00004 2.12112 A21 2.21389 0.00000 0.00002 -0.00002 0.00000 2.21389 A22 1.90375 0.00000 -0.00002 0.00003 0.00001 1.90375 A23 2.16544 0.00000 -0.00001 0.00000 -0.00001 2.16544 A24 1.90788 0.00000 0.00001 -0.00001 -0.00001 1.90787 A25 2.20272 0.00000 -0.00001 0.00000 -0.00001 2.20271 A26 2.17259 0.00000 0.00001 0.00001 0.00002 2.17260 A27 1.90788 0.00000 0.00001 -0.00001 -0.00001 1.90787 A28 2.17259 0.00000 0.00001 0.00001 0.00002 2.17260 A29 2.20272 0.00000 -0.00001 0.00000 -0.00001 2.20271 A30 2.21389 0.00000 0.00002 -0.00002 0.00000 2.21389 A31 1.90375 0.00000 -0.00002 0.00002 0.00001 1.90375 A32 2.16544 0.00000 -0.00001 0.00000 -0.00001 2.16544 A33 1.80136 0.00000 0.00002 -0.00002 0.00000 1.80136 A34 1.96030 0.00000 0.00002 -0.00007 -0.00005 1.96025 A35 1.94889 0.00001 0.00005 0.00012 0.00017 1.94906 A36 1.96030 0.00000 0.00002 -0.00007 -0.00006 1.96025 A37 1.94889 0.00001 0.00005 0.00012 0.00017 1.94906 A38 1.84727 -0.00001 -0.00014 -0.00007 -0.00021 1.84706 A39 0.67813 0.00000 0.00043 -0.00006 0.00037 0.67850 A40 1.94036 0.00000 -0.00045 0.00007 -0.00039 1.93997 A41 0.67813 0.00000 0.00043 -0.00006 0.00037 0.67850 A42 0.82164 0.00000 0.00068 -0.00009 0.00057 0.82221 A43 2.17027 0.00000 -0.00043 0.00006 -0.00036 2.16991 A44 1.94036 0.00000 -0.00045 0.00007 -0.00039 1.93997 A45 2.17027 0.00000 -0.00043 0.00006 -0.00036 2.16991 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13208 0.00000 -0.00005 0.00003 -0.00002 3.13205 D3 -3.13209 0.00000 0.00006 -0.00003 0.00003 -3.13206 D4 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D5 3.14040 0.00000 -0.00009 -0.00002 -0.00011 3.14029 D6 -0.01877 0.00000 -0.00009 -0.00005 -0.00014 -0.01892 D7 -0.01007 0.00000 -0.00015 0.00001 -0.00014 -0.01021 D8 3.11394 0.00000 -0.00015 -0.00002 -0.00017 3.11376 D9 0.01009 0.00000 0.00014 -0.00001 0.00013 0.01022 D10 -3.11397 0.00000 0.00018 0.00001 0.00019 -3.11378 D11 -3.14039 0.00000 0.00009 0.00002 0.00011 -3.14029 D12 0.01873 0.00000 0.00013 0.00004 0.00017 0.01890 D13 -3.13911 0.00000 -0.00005 0.00000 -0.00005 -3.13916 D14 -0.01009 0.00000 -0.00014 0.00001 -0.00013 -0.01022 D15 1.63383 0.00000 0.00048 -0.00004 0.00042 1.63425 D16 -0.01509 0.00000 -0.00009 -0.00002 -0.00011 -0.01520 D17 3.11393 0.00000 -0.00018 -0.00001 -0.00019 3.11374 D18 -1.52533 0.00000 0.00043 -0.00006 0.00036 -1.52497 D19 -3.12813 0.00000 0.00009 -0.00001 0.00009 -3.12804 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.12814 0.00000 -0.00010 0.00001 -0.00009 3.12805 D23 -2.51053 0.00000 0.00010 -0.00002 0.00009 -2.51044 D24 -0.43492 0.00000 -0.00015 0.00002 -0.00012 -0.43504 D25 0.01008 0.00000 0.00015 -0.00001 0.00014 0.01022 D26 -3.11390 0.00000 0.00015 0.00002 0.00017 -3.11373 D27 3.13911 0.00000 0.00006 0.00000 0.00005 3.13916 D28 0.01513 0.00000 0.00006 0.00003 0.00008 0.01522 D29 -1.63384 0.00000 -0.00047 0.00004 -0.00042 -1.63426 D30 1.52537 0.00000 -0.00047 0.00007 -0.00039 1.52498 D31 2.51053 0.00000 -0.00010 0.00002 -0.00009 2.51044 D32 0.43493 0.00000 0.00015 -0.00002 0.00011 0.43504 D33 -3.13760 0.00000 0.00010 -0.00005 0.00005 -3.13756 D34 0.00044 0.00000 0.00017 0.00002 0.00019 0.00063 D35 -0.01111 0.00000 -0.00006 0.00009 0.00003 -0.01109 D36 3.12693 0.00000 0.00001 0.00016 0.00017 3.12710 D37 0.01688 0.00000 0.00009 -0.00011 -0.00002 0.01686 D38 2.13217 0.00000 0.00013 -0.00024 -0.00011 2.13206 D39 -2.07895 -0.00001 0.00000 -0.00030 -0.00030 -2.07925 D40 -3.13931 0.00000 -0.00006 0.00003 -0.00003 -3.13934 D41 -1.02401 0.00000 -0.00002 -0.00011 -0.00013 -1.02414 D42 1.04805 -0.00001 -0.00015 -0.00017 -0.00032 1.04773 D43 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D44 3.13812 0.00000 0.00007 0.00007 0.00014 3.13826 D45 -3.13810 0.00000 -0.00007 -0.00010 -0.00017 -3.13827 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 3.13759 0.00000 -0.00010 0.00008 -0.00002 3.13757 D48 0.01109 0.00000 0.00006 -0.00004 0.00002 0.01112 D49 -0.00044 0.00000 -0.00017 -0.00003 -0.00020 -0.00064 D50 -3.12693 0.00000 -0.00001 -0.00014 -0.00016 -3.12709 D51 -0.01687 0.00000 -0.00009 0.00008 0.00000 -0.01687 D52 -2.13216 0.00000 -0.00013 0.00022 0.00009 -2.13207 D53 2.07896 0.00001 0.00000 0.00028 0.00028 2.07924 D54 3.13931 0.00000 0.00006 -0.00002 0.00004 3.13934 D55 1.02401 0.00000 0.00002 0.00011 0.00013 1.02414 D56 -1.04805 0.00001 0.00015 0.00017 0.00032 -1.04773 D57 -1.23337 0.00000 -0.00009 0.00005 -0.00004 -1.23341 D58 -1.51557 0.00001 -0.00029 0.00008 -0.00020 -1.51578 D59 -0.78801 0.00000 0.00005 0.00004 0.00009 -0.78792 D60 -0.50581 0.00000 0.00024 0.00001 0.00025 -0.50556 D61 0.78804 0.00000 -0.00005 -0.00006 -0.00011 0.78793 D62 0.50584 0.00000 -0.00025 -0.00004 -0.00028 0.50556 D63 1.23340 0.00000 0.00009 -0.00008 0.00001 1.23341 D64 1.51560 -0.00001 0.00028 -0.00010 0.00018 1.51578 D65 2.91893 0.00000 -0.00007 0.00000 -0.00007 2.91885 D66 2.63672 0.00000 -0.00027 0.00002 -0.00024 2.63649 D67 -2.91890 0.00000 0.00007 -0.00002 0.00005 -2.91885 D68 -2.63670 0.00000 0.00026 -0.00004 0.00022 -2.63648 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002888 0.001800 NO RMS Displacement 0.000704 0.001200 YES Predicted change in Energy=-2.994768D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.032738 0.672887 0.576231 2 1 0 -2.522187 1.260942 1.347799 3 6 0 -2.033597 -0.670247 0.576271 4 1 0 -2.523799 -1.257630 1.347875 5 6 0 -1.364587 -1.445939 -0.500907 6 6 0 -0.683632 -0.671520 -1.570152 7 1 0 -0.204030 -1.259900 -2.347388 8 6 0 -0.682770 0.672302 -1.570191 9 1 0 -0.202415 1.260022 -2.347462 10 6 0 -1.362730 1.447657 -0.500990 11 8 0 -1.391043 -2.670841 -0.514696 12 8 0 -1.387631 2.672591 -0.514861 13 6 0 2.284824 1.179324 0.495376 14 6 0 1.568159 0.733072 1.549828 15 6 0 1.567237 -0.734983 1.549878 16 6 0 2.283320 -1.182207 0.495443 17 1 0 2.471871 2.212687 0.227215 18 1 0 1.068363 1.347712 2.291329 19 1 0 1.066667 -1.348944 2.291420 20 1 0 2.469053 -2.215823 0.227342 21 6 0 2.822896 -0.001807 -0.269570 22 1 0 2.498425 -0.001632 -1.320676 23 1 0 3.923799 -0.002508 -0.295060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086595 0.000000 3 C 1.343134 2.136228 0.000000 4 H 2.136228 2.518573 1.086595 0.000000 5 C 2.469023 3.476343 1.486467 2.190257 0.000000 6 C 2.869577 3.953370 2.535654 3.499231 1.485500 7 H 3.953149 5.038145 3.498970 4.363061 2.188834 8 C 2.535654 3.499231 2.869577 3.953370 2.468844 9 H 3.498970 4.363061 3.953149 5.038145 3.476009 10 C 1.486467 2.190257 2.469023 3.476343 2.893597 11 O 3.575250 4.495253 2.367586 2.597975 1.225265 12 O 2.367586 2.597975 3.575250 4.495253 4.118618 13 C 4.347914 4.882688 4.698533 5.457870 4.604648 14 C 3.730679 4.129212 3.986196 4.554974 4.189821 15 C 3.986214 4.554991 3.730698 4.129229 3.647844 16 C 4.698538 5.457874 4.347920 4.882696 3.790711 17 H 4.773290 5.205972 5.360261 6.185119 5.351085 18 H 3.607461 3.713465 4.078693 4.536688 4.638999 19 H 4.078723 4.536717 3.607493 3.713497 3.703713 20 H 5.360269 6.185127 4.773302 5.205987 3.977419 21 C 4.974713 5.725411 4.974714 5.725413 4.435543 22 H 4.958293 5.824208 4.958294 5.824210 4.204867 23 H 6.057692 6.770969 6.057694 6.770973 5.485699 6 7 8 9 10 6 C 0.000000 7 H 1.086419 0.000000 8 C 1.343822 2.136968 0.000000 9 H 2.136968 2.519923 1.086419 0.000000 10 C 2.468844 3.476009 1.485500 2.188834 0.000000 11 O 2.368904 2.599715 3.576637 4.497061 4.118619 12 O 3.576637 4.497060 2.368904 2.599714 1.225266 13 C 4.062481 4.497278 3.651062 3.778174 3.790698 14 C 4.096060 4.722380 3.847712 4.312943 3.647820 15 C 3.847730 4.312958 4.096073 4.722391 4.189830 16 C 3.651067 3.778179 4.062480 4.497274 4.604644 17 H 4.637496 5.084081 3.944010 3.832537 3.977400 18 H 4.696575 5.471409 4.293481 4.810504 3.703680 19 H 4.293505 4.810523 4.696595 5.471426 4.639019 20 H 3.944018 3.832544 4.637497 5.084079 5.351085 21 C 3.799442 3.881031 3.799438 3.881025 4.435534 22 H 3.261361 3.152878 3.261357 3.152871 4.204859 23 H 4.827199 4.778289 4.827194 4.778282 5.485687 11 12 13 14 15 11 O 0.000000 12 O 5.343434 0.000000 13 C 5.418119 4.091131 0.000000 14 C 4.960419 4.094065 1.350784 0.000000 15 C 4.094073 4.960439 2.300321 1.468055 0.000000 16 C 4.091132 5.418124 2.361531 2.300321 1.350784 17 H 6.270677 3.957012 1.083853 2.180656 3.355079 18 H 5.483724 3.957513 2.175679 1.085082 2.266328 19 H 3.957529 5.483752 3.331939 2.266328 1.085082 20 H 3.957020 6.270683 3.410689 3.355079 2.180656 21 C 4.994108 4.994107 1.506563 2.329081 2.329081 22 H 4.785629 4.785628 2.176769 3.105636 3.105639 23 H 5.951117 5.951113 2.169736 3.081189 3.081185 16 17 18 19 20 16 C 0.000000 17 H 3.410690 0.000000 18 H 3.331939 2.641701 0.000000 19 H 2.175679 4.349800 2.696657 0.000000 20 H 1.083853 4.428511 4.349800 2.641701 0.000000 21 C 1.506563 2.296518 3.384936 3.384935 2.296518 22 H 2.176768 2.701828 4.112466 4.112471 2.701826 23 H 2.169737 2.699620 4.082403 4.082398 2.699621 21 22 23 21 C 0.000000 22 H 1.100047 0.000000 23 H 1.101198 1.756012 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 1.829075 0.671565 -1.069697 2 1 0 2.117976 1.259283 -1.936767 3 6 0 1.829074 -0.671570 -1.069696 4 1 0 2.117975 -1.259290 -1.936765 5 6 0 1.439650 -1.446800 0.137347 6 6 0 1.037670 -0.671911 1.339292 7 1 0 0.759693 -1.259961 2.209483 8 6 0 1.037669 0.671910 1.339290 9 1 0 0.759692 1.259962 2.209480 10 6 0 1.439645 1.446797 0.137343 11 8 0 1.467902 -2.671718 0.144562 12 8 0 1.467912 2.671715 0.144561 13 6 0 -2.340739 1.180769 0.051784 14 6 0 -1.900332 0.734026 -1.144494 15 6 0 -1.900351 -0.734029 -1.144495 16 6 0 -2.340747 -1.180762 0.051791 17 1 0 -2.456824 2.214260 0.357001 18 1 0 -1.594109 1.348324 -1.984892 19 1 0 -1.594142 -1.348333 -1.984893 20 1 0 -2.456839 -2.214251 0.357013 21 6 0 -2.678787 0.000007 0.924284 22 1 0 -2.109984 0.000007 1.865861 23 1 0 -3.740919 0.000012 1.214995 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9901985 0.7031144 0.5367545 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 725.5989936321 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\reactants_B3LYP_fromIRC_E_MOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000210 -0.000008 Ang= -0.02 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) = -575.554831555 A.U. after 7 cycles NFock= 7 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 0.000001009 -0.000001539 -0.000001428 2 1 -0.000000909 0.000000064 -0.000000675 3 6 0.000000086 0.000001662 -0.000002045 4 1 -0.000001067 -0.000000137 -0.000000694 5 6 0.000000603 0.000000251 0.000003210 6 6 0.000000915 -0.000003673 -0.000003065 7 1 0.000002084 0.000002931 -0.000000599 8 6 0.000001699 0.000003788 -0.000002782 9 1 0.000002150 -0.000003055 -0.000000371 10 6 -0.000002077 0.000000180 0.000001530 11 8 0.000000062 0.000001411 -0.000000717 12 8 0.000000973 -0.000001916 -0.000000104 13 6 0.000001084 0.000001791 -0.000007315 14 6 -0.000002220 -0.000000618 0.000003186 15 6 -0.000005136 0.000000641 0.000001247 16 6 0.000002818 -0.000001769 -0.000006079 17 1 -0.000000415 0.000000071 0.000002118 18 1 0.000000418 0.000000217 -0.000000647 19 1 0.000000245 -0.000000241 -0.000000717 20 1 -0.000000172 -0.000000129 0.000002281 21 6 0.000004773 0.000000042 0.000015459 22 1 -0.000007785 0.000000253 0.000001993 23 1 0.000000863 -0.000000226 -0.000003785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015459 RMS 0.000002994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003189 RMS 0.000001103 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 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -7.54D-08 DEPred=-2.99D-08 R= 2.52D+00 Trust test= 2.52D+00 RLast= 7.23D-03 DXMaxT set to 4.24D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00050 0.00230 0.00609 0.00680 0.00977 Eigenvalues --- 0.01125 0.01169 0.01236 0.01623 0.01750 Eigenvalues --- 0.01803 0.01841 0.01986 0.02026 0.02137 Eigenvalues --- 0.02533 0.02694 0.03338 0.03420 0.03475 Eigenvalues --- 0.03888 0.04901 0.06400 0.09643 0.11244 Eigenvalues --- 0.11260 0.13044 0.14677 0.15977 0.15997 Eigenvalues --- 0.15999 0.16000 0.16050 0.16818 0.17343 Eigenvalues --- 0.19149 0.21999 0.22517 0.24995 0.25026 Eigenvalues --- 0.28780 0.30124 0.30450 0.30770 0.31003 Eigenvalues --- 0.32132 0.32470 0.32486 0.33268 0.33517 Eigenvalues --- 0.34098 0.34466 0.34768 0.36616 0.36776 Eigenvalues --- 0.36813 0.39061 0.45509 0.49595 0.55513 Eigenvalues --- 0.59231 0.90982 1.00168 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-5.14907411D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.11397 -0.10013 -0.02379 0.00641 0.00354 Iteration 1 RMS(Cart)= 0.00017483 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05337 0.00000 0.00000 0.00000 0.00000 2.05337 R2 2.53816 0.00000 0.00000 0.00000 0.00000 2.53815 R3 2.80902 0.00000 0.00001 -0.00001 0.00000 2.80902 R4 2.05337 0.00000 0.00000 0.00000 0.00000 2.05337 R5 2.80902 0.00000 0.00001 -0.00001 0.00000 2.80902 R6 2.80719 0.00000 0.00000 0.00000 0.00000 2.80719 R7 2.31542 0.00000 0.00000 0.00000 0.00000 2.31541 R8 2.05303 0.00000 0.00000 0.00000 0.00000 2.05303 R9 2.53946 0.00000 0.00000 0.00001 0.00000 2.53946 R10 6.16308 0.00000 -0.00052 -0.00002 -0.00054 6.16254 R11 5.95808 0.00000 -0.00089 -0.00002 -0.00091 5.95716 R12 2.05303 0.00000 0.00000 0.00000 -0.00001 2.05303 R13 2.80719 0.00000 0.00000 0.00000 0.00000 2.80719 R14 6.16307 0.00000 -0.00053 -0.00001 -0.00054 6.16253 R15 5.95806 0.00000 -0.00090 -0.00001 -0.00091 5.95715 R16 2.31542 0.00000 0.00000 0.00000 0.00000 2.31541 R17 2.55261 0.00000 0.00000 0.00001 0.00001 2.55262 R18 2.04818 0.00000 0.00000 0.00000 0.00000 2.04819 R19 2.84699 0.00000 -0.00001 -0.00001 -0.00001 2.84698 R20 2.77422 0.00000 -0.00001 0.00001 0.00000 2.77422 R21 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R22 2.55261 0.00000 0.00000 0.00001 0.00001 2.55262 R23 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R24 2.04818 0.00000 0.00000 0.00000 0.00000 2.04819 R25 2.84699 0.00000 -0.00001 -0.00001 -0.00001 2.84698 R26 2.07879 0.00000 0.00001 0.00000 0.00001 2.07880 R27 2.08096 0.00000 -0.00001 0.00000 0.00000 2.08096 A1 2.14228 0.00000 0.00000 0.00000 0.00000 2.14228 A2 2.02143 0.00000 0.00000 0.00000 0.00000 2.02143 A3 2.11943 0.00000 0.00000 0.00000 0.00000 2.11944 A4 2.14228 0.00000 0.00000 0.00000 0.00000 2.14228 A5 2.11943 0.00000 0.00000 0.00000 0.00000 2.11944 A6 2.02143 0.00000 0.00000 0.00000 0.00000 2.02143 A7 2.04414 0.00000 -0.00001 0.00001 0.00000 2.04414 A8 2.11779 0.00000 0.00000 0.00000 0.00000 2.11778 A9 2.12112 0.00000 0.00001 0.00000 0.00000 2.12112 A10 2.02080 0.00000 0.00000 0.00002 0.00002 2.02082 A11 2.11956 0.00000 0.00000 -0.00001 0.00000 2.11956 A12 2.09356 0.00000 0.00025 -0.00003 0.00023 2.09378 A13 2.14275 0.00000 0.00000 -0.00001 -0.00002 2.14273 A14 2.14275 0.00000 0.00000 -0.00001 -0.00002 2.14273 A15 2.11956 0.00000 0.00000 0.00000 0.00000 2.11956 A16 2.02080 0.00000 0.00000 0.00002 0.00002 2.02082 A17 2.09355 0.00000 0.00025 -0.00003 0.00023 2.09378 A18 2.04414 0.00000 -0.00001 0.00001 0.00000 2.04414 A19 2.11779 0.00000 0.00000 0.00000 0.00000 2.11778 A20 2.12112 0.00000 0.00001 0.00000 0.00000 2.12112 A21 2.21389 0.00000 0.00000 -0.00001 0.00000 2.21389 A22 1.90375 0.00000 0.00000 -0.00001 -0.00001 1.90374 A23 2.16544 0.00000 0.00000 0.00002 0.00001 2.16545 A24 1.90787 0.00000 0.00000 0.00000 0.00000 1.90787 A25 2.20271 0.00000 0.00000 -0.00001 -0.00001 2.20270 A26 2.17260 0.00000 0.00000 0.00001 0.00001 2.17261 A27 1.90787 0.00000 0.00000 0.00000 0.00000 1.90787 A28 2.17260 0.00000 0.00000 0.00001 0.00001 2.17261 A29 2.20271 0.00000 0.00000 -0.00001 -0.00001 2.20270 A30 2.21389 0.00000 0.00000 -0.00001 0.00000 2.21389 A31 1.90375 0.00000 0.00000 -0.00001 -0.00001 1.90374 A32 2.16544 0.00000 0.00000 0.00002 0.00002 2.16545 A33 1.80136 0.00000 0.00000 0.00001 0.00002 1.80137 A34 1.96025 0.00000 -0.00001 -0.00003 -0.00004 1.96020 A35 1.94906 0.00000 0.00003 0.00002 0.00006 1.94912 A36 1.96025 0.00000 -0.00001 -0.00003 -0.00004 1.96021 A37 1.94906 0.00000 0.00003 0.00002 0.00005 1.94912 A38 1.84706 0.00000 -0.00004 0.00000 -0.00004 1.84702 A39 0.67850 0.00000 0.00008 0.00000 0.00008 0.67857 A40 1.93997 0.00000 -0.00008 0.00001 -0.00006 1.93991 A41 0.67850 0.00000 0.00008 0.00000 0.00008 0.67857 A42 0.82221 0.00000 0.00013 -0.00001 0.00012 0.82233 A43 2.16991 0.00000 -0.00008 0.00002 -0.00006 2.16985 A44 1.93997 0.00000 -0.00008 0.00002 -0.00006 1.93991 A45 2.16991 0.00000 -0.00008 0.00002 -0.00006 2.16985 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13205 0.00000 0.00000 -0.00001 -0.00001 3.13204 D3 -3.13206 0.00000 0.00001 0.00000 0.00001 -3.13204 D4 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 D5 3.14029 0.00000 -0.00002 0.00003 0.00001 3.14030 D6 -0.01892 0.00000 -0.00001 0.00001 0.00001 -0.01891 D7 -0.01021 0.00000 -0.00003 0.00002 -0.00001 -0.01022 D8 3.11376 0.00000 -0.00002 0.00001 -0.00001 3.11376 D9 0.01022 0.00000 0.00002 -0.00001 0.00000 0.01022 D10 -3.11378 0.00000 0.00004 -0.00003 0.00001 -3.11377 D11 -3.14029 0.00000 0.00001 -0.00002 -0.00001 -3.14029 D12 0.01890 0.00000 0.00004 -0.00003 0.00000 0.01890 D13 -3.13916 0.00000 0.00000 -0.00001 -0.00001 -3.13917 D14 -0.01022 0.00000 -0.00002 0.00001 0.00000 -0.01022 D15 1.63425 0.00000 0.00013 -0.00001 0.00012 1.63437 D16 -0.01520 0.00000 -0.00003 0.00001 -0.00002 -0.01522 D17 3.11374 0.00000 -0.00004 0.00003 -0.00001 3.11373 D18 -1.52497 0.00000 0.00010 0.00001 0.00011 -1.52486 D19 -3.12804 0.00000 0.00001 -0.00002 -0.00001 -3.12805 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.12805 0.00000 -0.00002 0.00003 0.00001 3.12806 D23 -2.51044 0.00000 0.00002 0.00000 0.00002 -2.51042 D24 -0.43504 0.00000 -0.00003 0.00001 -0.00002 -0.43506 D25 0.01022 0.00000 0.00003 -0.00002 0.00000 0.01022 D26 -3.11373 0.00000 0.00001 -0.00001 0.00000 -3.11372 D27 3.13916 0.00000 0.00001 0.00000 0.00001 3.13917 D28 0.01522 0.00000 0.00000 0.00002 0.00001 0.01523 D29 -1.63426 0.00000 -0.00012 0.00000 -0.00012 -1.63438 D30 1.52498 0.00000 -0.00013 0.00001 -0.00012 1.52486 D31 2.51044 0.00000 -0.00002 0.00000 -0.00002 2.51042 D32 0.43504 0.00000 0.00003 -0.00001 0.00002 0.43506 D33 -3.13756 0.00000 0.00001 -0.00001 0.00000 -3.13755 D34 0.00063 0.00000 0.00004 -0.00002 0.00002 0.00065 D35 -0.01109 0.00000 0.00000 -0.00002 -0.00002 -0.01111 D36 3.12710 0.00000 0.00002 -0.00003 -0.00001 3.12709 D37 0.01686 0.00000 0.00000 -0.00001 -0.00001 0.01685 D38 2.13206 0.00000 -0.00002 -0.00005 -0.00007 2.13199 D39 -2.07925 0.00000 -0.00006 -0.00005 -0.00011 -2.07936 D40 -3.13934 0.00000 -0.00001 -0.00002 -0.00003 -3.13937 D41 -1.02414 0.00000 -0.00004 -0.00006 -0.00009 -1.02424 D42 1.04773 0.00000 -0.00007 -0.00006 -0.00014 1.04760 D43 -0.00002 0.00000 0.00000 0.00005 0.00005 0.00003 D44 3.13826 0.00000 0.00002 -0.00001 0.00001 3.13827 D45 -3.13827 0.00000 -0.00002 0.00006 0.00003 -3.13824 D46 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D47 3.13757 0.00000 -0.00001 -0.00003 -0.00004 3.13753 D48 0.01112 0.00000 0.00000 -0.00005 -0.00005 0.01106 D49 -0.00064 0.00000 -0.00004 0.00004 0.00000 -0.00064 D50 -3.12709 0.00000 -0.00002 0.00001 -0.00001 -3.12710 D51 -0.01687 0.00000 0.00000 0.00004 0.00004 -0.01684 D52 -2.13207 0.00000 0.00002 0.00008 0.00010 -2.13197 D53 2.07924 0.00000 0.00006 0.00009 0.00014 2.07938 D54 3.13934 0.00000 0.00001 0.00001 0.00003 3.13937 D55 1.02414 0.00000 0.00004 0.00006 0.00009 1.02423 D56 -1.04773 0.00000 0.00007 0.00006 0.00013 -1.04760 D57 -1.23341 0.00000 -0.00001 0.00000 0.00000 -1.23341 D58 -1.51578 0.00000 -0.00005 0.00000 -0.00004 -1.51582 D59 -0.78792 0.00000 0.00002 0.00001 0.00003 -0.78790 D60 -0.50556 0.00000 0.00006 0.00001 0.00007 -0.50549 D61 0.78793 0.00000 -0.00002 -0.00001 -0.00003 0.78789 D62 0.50556 0.00000 -0.00006 -0.00001 -0.00008 0.50549 D63 1.23341 0.00000 0.00000 -0.00001 -0.00001 1.23341 D64 1.51578 0.00000 0.00004 -0.00001 0.00003 1.51581 D65 2.91885 0.00000 -0.00001 -0.00001 -0.00002 2.91883 D66 2.63649 0.00000 -0.00005 -0.00001 -0.00006 2.63643 D67 -2.91885 0.00000 0.00001 0.00000 0.00001 -2.91884 D68 -2.63648 0.00000 0.00005 0.00000 0.00005 -2.63643 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000678 0.001800 YES RMS Displacement 0.000175 0.001200 YES Predicted change in Energy=-2.024737D-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) 1.3431 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4865 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0866 -DE/DX = 0.0 ! ! R5 R(3,5) 1.4865 -DE/DX = 0.0 ! ! R6 R(5,6) 1.4855 -DE/DX = 0.0 ! ! R7 R(5,11) 1.2253 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0864 -DE/DX = 0.0 ! ! R9 R(6,8) 1.3438 -DE/DX = 0.0 ! ! R10 R(6,22) 3.2614 -DE/DX = 0.0 ! ! R11 R(7,22) 3.1529 -DE/DX = 0.0 ! ! R12 R(8,9) 1.0864 -DE/DX = 0.0 ! ! R13 R(8,10) 1.4855 -DE/DX = 0.0 ! ! R14 R(8,22) 3.2614 -DE/DX = 0.0 ! ! R15 R(9,22) 3.1529 -DE/DX = 0.0 ! ! R16 R(10,12) 1.2253 -DE/DX = 0.0 ! ! R17 R(13,14) 1.3508 -DE/DX = 0.0 ! ! R18 R(13,17) 1.0839 -DE/DX = 0.0 ! ! R19 R(13,21) 1.5066 -DE/DX = 0.0 ! ! R20 R(14,15) 1.4681 -DE/DX = 0.0 ! ! R21 R(14,18) 1.0851 -DE/DX = 0.0 ! ! R22 R(15,16) 1.3508 -DE/DX = 0.0 ! ! R23 R(15,19) 1.0851 -DE/DX = 0.0 ! ! R24 R(16,20) 1.0839 -DE/DX = 0.0 ! ! R25 R(16,21) 1.5066 -DE/DX = 0.0 ! ! R26 R(21,22) 1.1 -DE/DX = 0.0 ! ! R27 R(21,23) 1.1012 -DE/DX = 0.0 ! ! A1 A(2,1,3) 122.7437 -DE/DX = 0.0 ! ! A2 A(2,1,10) 115.8196 -DE/DX = 0.0 ! ! A3 A(3,1,10) 121.4347 -DE/DX = 0.0 ! ! A4 A(1,3,4) 122.7437 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.4347 -DE/DX = 0.0 ! ! A6 A(4,3,5) 115.8196 -DE/DX = 0.0 ! ! A7 A(3,5,6) 117.1207 -DE/DX = 0.0 ! ! A8 A(3,5,11) 121.3402 -DE/DX = 0.0 ! ! A9 A(6,5,11) 121.5311 -DE/DX = 0.0 ! ! A10 A(5,6,7) 115.7835 -DE/DX = 0.0 ! ! A11 A(5,6,8) 121.4419 -DE/DX = 0.0 ! ! A12 A(5,6,22) 119.952 -DE/DX = 0.0 ! ! A13 A(7,6,8) 122.7704 -DE/DX = 0.0 ! ! A14 A(6,8,9) 122.7704 -DE/DX = 0.0 ! ! A15 A(6,8,10) 121.4419 -DE/DX = 0.0 ! ! A16 A(9,8,10) 115.7835 -DE/DX = 0.0 ! ! A17 A(10,8,22) 119.9518 -DE/DX = 0.0 ! ! A18 A(1,10,8) 117.1207 -DE/DX = 0.0 ! ! A19 A(1,10,12) 121.3402 -DE/DX = 0.0 ! ! A20 A(8,10,12) 121.5311 -DE/DX = 0.0 ! ! A21 A(14,13,17) 126.8466 -DE/DX = 0.0 ! ! A22 A(14,13,21) 109.0771 -DE/DX = 0.0 ! ! A23 A(17,13,21) 124.0703 -DE/DX = 0.0 ! ! A24 A(13,14,15) 109.3128 -DE/DX = 0.0 ! ! A25 A(13,14,18) 126.2059 -DE/DX = 0.0 ! ! A26 A(15,14,18) 124.481 -DE/DX = 0.0 ! ! A27 A(14,15,16) 109.3128 -DE/DX = 0.0 ! ! A28 A(14,15,19) 124.481 -DE/DX = 0.0 ! ! A29 A(16,15,19) 126.2059 -DE/DX = 0.0 ! ! A30 A(15,16,20) 126.8466 -DE/DX = 0.0 ! ! A31 A(15,16,21) 109.0771 -DE/DX = 0.0 ! ! A32 A(20,16,21) 124.0703 -DE/DX = 0.0 ! ! A33 A(13,21,16) 103.21 -DE/DX = 0.0 ! ! A34 A(13,21,22) 112.314 -DE/DX = 0.0 ! ! A35 A(13,21,23) 111.6729 -DE/DX = 0.0 ! ! A36 A(16,21,22) 112.3139 -DE/DX = 0.0 ! ! A37 A(16,21,23) 111.673 -DE/DX = 0.0 ! ! A38 A(22,21,23) 105.8288 -DE/DX = 0.0 ! ! A39 A(6,22,9) 38.875 -DE/DX = 0.0 ! ! A40 A(6,22,21) 111.1522 -DE/DX = 0.0 ! ! A41 A(7,22,8) 38.875 -DE/DX = 0.0 ! ! A42 A(7,22,9) 47.1092 -DE/DX = 0.0 ! ! A43 A(7,22,21) 124.3269 -DE/DX = 0.0 ! ! A44 A(8,22,21) 111.1522 -DE/DX = 0.0 ! ! A45 A(9,22,21) 124.3269 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.4534 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) -179.4537 -DE/DX = 0.0 ! ! D4 D(10,1,3,5) -0.0003 -DE/DX = 0.0 ! ! D5 D(2,1,10,8) 179.9253 -DE/DX = 0.0 ! ! D6 D(2,1,10,12) -1.0839 -DE/DX = 0.0 ! ! D7 D(3,1,10,8) -0.5852 -DE/DX = 0.0 ! ! D8 D(3,1,10,12) 178.4056 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) 0.5856 -DE/DX = 0.0 ! ! D10 D(1,3,5,11) -178.4064 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) -179.9251 -DE/DX = 0.0 ! ! D12 D(4,3,5,11) 1.0829 -DE/DX = 0.0 ! ! D13 D(3,5,6,7) -179.8608 -DE/DX = 0.0 ! ! D14 D(3,5,6,8) -0.5856 -DE/DX = 0.0 ! ! D15 D(3,5,6,22) 93.6357 -DE/DX = 0.0 ! ! D16 D(11,5,6,7) -0.8708 -DE/DX = 0.0 ! ! D17 D(11,5,6,8) 178.4044 -DE/DX = 0.0 ! ! D18 D(11,5,6,22) -87.3743 -DE/DX = 0.0 ! ! D19 D(5,6,8,9) -179.2237 -DE/DX = 0.0 ! ! D20 D(5,6,8,10) 0.0001 -DE/DX = 0.0 ! ! D21 D(7,6,8,9) 0.0001 -DE/DX = 0.0 ! ! D22 D(7,6,8,10) 179.2239 -DE/DX = 0.0 ! ! D23 D(5,6,22,9) -143.8377 -DE/DX = 0.0 ! ! D24 D(5,6,22,21) -24.9259 -DE/DX = 0.0 ! ! D25 D(6,8,10,1) 0.5853 -DE/DX = 0.0 ! ! D26 D(6,8,10,12) -178.4034 -DE/DX = 0.0 ! ! D27 D(9,8,10,1) 179.8605 -DE/DX = 0.0 ! ! D28 D(9,8,10,12) 0.8718 -DE/DX = 0.0 ! ! D29 D(22,8,10,1) -93.6363 -DE/DX = 0.0 ! ! D30 D(22,8,10,12) 87.375 -DE/DX = 0.0 ! ! D31 D(10,8,22,7) 143.8378 -DE/DX = 0.0 ! ! D32 D(10,8,22,21) 24.926 -DE/DX = 0.0 ! ! D33 D(17,13,14,15) -179.7687 -DE/DX = 0.0 ! ! D34 D(17,13,14,18) 0.036 -DE/DX = 0.0 ! ! D35 D(21,13,14,15) -0.6352 -DE/DX = 0.0 ! ! D36 D(21,13,14,18) 179.1695 -DE/DX = 0.0 ! ! D37 D(14,13,21,16) 0.9661 -DE/DX = 0.0 ! ! D38 D(14,13,21,22) 122.158 -DE/DX = 0.0 ! ! D39 D(14,13,21,23) -119.1324 -DE/DX = 0.0 ! ! D40 D(17,13,21,16) -179.871 -DE/DX = 0.0 ! ! D41 D(17,13,21,22) -58.6791 -DE/DX = 0.0 ! ! D42 D(17,13,21,23) 60.0305 -DE/DX = 0.0 ! ! D43 D(13,14,15,16) -0.0011 -DE/DX = 0.0 ! ! D44 D(13,14,15,19) 179.809 -DE/DX = 0.0 ! ! D45 D(18,14,15,16) -179.8099 -DE/DX = 0.0 ! ! D46 D(18,14,15,19) 0.0002 -DE/DX = 0.0 ! ! D47 D(14,15,16,20) 179.7696 -DE/DX = 0.0 ! ! D48 D(14,15,16,21) 0.6368 -DE/DX = 0.0 ! ! D49 D(19,15,16,20) -0.0364 -DE/DX = 0.0 ! ! D50 D(19,15,16,21) -179.1691 -DE/DX = 0.0 ! ! D51 D(15,16,21,13) -0.9668 -DE/DX = 0.0 ! ! D52 D(15,16,21,22) -122.1587 -DE/DX = 0.0 ! ! D53 D(15,16,21,23) 119.1316 -DE/DX = 0.0 ! ! D54 D(20,16,21,13) 179.8711 -DE/DX = 0.0 ! ! D55 D(20,16,21,22) 58.6791 -DE/DX = 0.0 ! ! D56 D(20,16,21,23) -60.0305 -DE/DX = 0.0 ! ! D57 D(13,21,22,6) -70.6691 -DE/DX = 0.0 ! ! D58 D(13,21,22,7) -86.8475 -DE/DX = 0.0 ! ! D59 D(13,21,22,8) -45.1447 -DE/DX = 0.0 ! ! D60 D(13,21,22,9) -28.9663 -DE/DX = 0.0 ! ! D61 D(16,21,22,6) 45.145 -DE/DX = 0.0 ! ! D62 D(16,21,22,7) 28.9666 -DE/DX = 0.0 ! ! D63 D(16,21,22,8) 70.6694 -DE/DX = 0.0 ! ! D64 D(16,21,22,9) 86.8478 -DE/DX = 0.0 ! ! D65 D(23,21,22,6) 167.2379 -DE/DX = 0.0 ! ! D66 D(23,21,22,7) 151.0596 -DE/DX = 0.0 ! ! D67 D(23,21,22,8) -167.2376 -DE/DX = 0.0 ! ! D68 D(23,21,22,9) -151.0593 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.032738 0.672887 0.576231 2 1 0 -2.522187 1.260942 1.347799 3 6 0 -2.033597 -0.670247 0.576271 4 1 0 -2.523799 -1.257630 1.347875 5 6 0 -1.364587 -1.445939 -0.500907 6 6 0 -0.683632 -0.671520 -1.570152 7 1 0 -0.204030 -1.259900 -2.347388 8 6 0 -0.682770 0.672302 -1.570191 9 1 0 -0.202415 1.260022 -2.347462 10 6 0 -1.362730 1.447657 -0.500990 11 8 0 -1.391043 -2.670841 -0.514696 12 8 0 -1.387631 2.672591 -0.514861 13 6 0 2.284824 1.179324 0.495376 14 6 0 1.568159 0.733072 1.549828 15 6 0 1.567237 -0.734983 1.549878 16 6 0 2.283320 -1.182207 0.495443 17 1 0 2.471871 2.212687 0.227215 18 1 0 1.068363 1.347712 2.291329 19 1 0 1.066667 -1.348944 2.291420 20 1 0 2.469053 -2.215823 0.227342 21 6 0 2.822896 -0.001807 -0.269570 22 1 0 2.498425 -0.001632 -1.320676 23 1 0 3.923799 -0.002508 -0.295060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086595 0.000000 3 C 1.343134 2.136228 0.000000 4 H 2.136228 2.518573 1.086595 0.000000 5 C 2.469023 3.476343 1.486467 2.190257 0.000000 6 C 2.869577 3.953370 2.535654 3.499231 1.485500 7 H 3.953149 5.038145 3.498970 4.363061 2.188834 8 C 2.535654 3.499231 2.869577 3.953370 2.468844 9 H 3.498970 4.363061 3.953149 5.038145 3.476009 10 C 1.486467 2.190257 2.469023 3.476343 2.893597 11 O 3.575250 4.495253 2.367586 2.597975 1.225265 12 O 2.367586 2.597975 3.575250 4.495253 4.118618 13 C 4.347914 4.882688 4.698533 5.457870 4.604648 14 C 3.730679 4.129212 3.986196 4.554974 4.189821 15 C 3.986214 4.554991 3.730698 4.129229 3.647844 16 C 4.698538 5.457874 4.347920 4.882696 3.790711 17 H 4.773290 5.205972 5.360261 6.185119 5.351085 18 H 3.607461 3.713465 4.078693 4.536688 4.638999 19 H 4.078723 4.536717 3.607493 3.713497 3.703713 20 H 5.360269 6.185127 4.773302 5.205987 3.977419 21 C 4.974713 5.725411 4.974714 5.725413 4.435543 22 H 4.958293 5.824208 4.958294 5.824210 4.204867 23 H 6.057692 6.770969 6.057694 6.770973 5.485699 6 7 8 9 10 6 C 0.000000 7 H 1.086419 0.000000 8 C 1.343822 2.136968 0.000000 9 H 2.136968 2.519923 1.086419 0.000000 10 C 2.468844 3.476009 1.485500 2.188834 0.000000 11 O 2.368904 2.599715 3.576637 4.497061 4.118619 12 O 3.576637 4.497060 2.368904 2.599714 1.225266 13 C 4.062481 4.497278 3.651062 3.778174 3.790698 14 C 4.096060 4.722380 3.847712 4.312943 3.647820 15 C 3.847730 4.312958 4.096073 4.722391 4.189830 16 C 3.651067 3.778179 4.062480 4.497274 4.604644 17 H 4.637496 5.084081 3.944010 3.832537 3.977400 18 H 4.696575 5.471409 4.293481 4.810504 3.703680 19 H 4.293505 4.810523 4.696595 5.471426 4.639019 20 H 3.944018 3.832544 4.637497 5.084079 5.351085 21 C 3.799442 3.881031 3.799438 3.881025 4.435534 22 H 3.261361 3.152878 3.261357 3.152871 4.204859 23 H 4.827199 4.778289 4.827194 4.778282 5.485687 11 12 13 14 15 11 O 0.000000 12 O 5.343434 0.000000 13 C 5.418119 4.091131 0.000000 14 C 4.960419 4.094065 1.350784 0.000000 15 C 4.094073 4.960439 2.300321 1.468055 0.000000 16 C 4.091132 5.418124 2.361531 2.300321 1.350784 17 H 6.270677 3.957012 1.083853 2.180656 3.355079 18 H 5.483724 3.957513 2.175679 1.085082 2.266328 19 H 3.957529 5.483752 3.331939 2.266328 1.085082 20 H 3.957020 6.270683 3.410689 3.355079 2.180656 21 C 4.994108 4.994107 1.506563 2.329081 2.329081 22 H 4.785629 4.785628 2.176769 3.105636 3.105639 23 H 5.951117 5.951113 2.169736 3.081189 3.081185 16 17 18 19 20 16 C 0.000000 17 H 3.410690 0.000000 18 H 3.331939 2.641701 0.000000 19 H 2.175679 4.349800 2.696657 0.000000 20 H 1.083853 4.428511 4.349800 2.641701 0.000000 21 C 1.506563 2.296518 3.384936 3.384935 2.296518 22 H 2.176768 2.701828 4.112466 4.112471 2.701826 23 H 2.169737 2.699620 4.082403 4.082398 2.699621 21 22 23 21 C 0.000000 22 H 1.100047 0.000000 23 H 1.101198 1.756012 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 1.829075 0.671565 -1.069697 2 1 0 2.117976 1.259283 -1.936767 3 6 0 1.829074 -0.671570 -1.069696 4 1 0 2.117975 -1.259290 -1.936765 5 6 0 1.439650 -1.446800 0.137347 6 6 0 1.037670 -0.671911 1.339292 7 1 0 0.759693 -1.259961 2.209483 8 6 0 1.037669 0.671910 1.339290 9 1 0 0.759692 1.259962 2.209480 10 6 0 1.439645 1.446797 0.137343 11 8 0 1.467902 -2.671718 0.144562 12 8 0 1.467912 2.671715 0.144561 13 6 0 -2.340739 1.180769 0.051784 14 6 0 -1.900332 0.734026 -1.144494 15 6 0 -1.900351 -0.734029 -1.144495 16 6 0 -2.340747 -1.180762 0.051791 17 1 0 -2.456824 2.214260 0.357001 18 1 0 -1.594109 1.348324 -1.984892 19 1 0 -1.594142 -1.348333 -1.984893 20 1 0 -2.456839 -2.214251 0.357013 21 6 0 -2.678787 0.000007 0.924284 22 1 0 -2.109984 0.000007 1.865861 23 1 0 -3.740919 0.000012 1.214995 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9901985 0.7031144 0.5367545 ********************************************************************** 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 -- -19.15566 -19.15566 -10.29124 -10.29123 -10.22417 Alpha occ. eigenvalues -- -10.22353 -10.22335 -10.22271 -10.19663 -10.18900 Alpha occ. eigenvalues -- -10.18881 -10.18814 -10.18803 -1.05153 -1.04956 Alpha occ. eigenvalues -- -0.85716 -0.85275 -0.78609 -0.70647 -0.70604 Alpha occ. eigenvalues -- -0.70039 -0.63478 -0.59981 -0.55457 -0.53271 Alpha occ. eigenvalues -- -0.51589 -0.50607 -0.50051 -0.48052 -0.45855 Alpha occ. eigenvalues -- -0.44284 -0.43164 -0.43050 -0.41283 -0.40238 Alpha occ. eigenvalues -- -0.39961 -0.39490 -0.37702 -0.36281 -0.36079 Alpha occ. eigenvalues -- -0.30577 -0.29579 -0.29428 -0.27085 -0.26272 Alpha occ. eigenvalues -- -0.22114 Alpha virt. eigenvalues -- -0.12098 -0.01986 -0.01970 0.01966 0.08099 Alpha virt. eigenvalues -- 0.08675 0.10924 0.11577 0.14104 0.14233 Alpha virt. eigenvalues -- 0.14540 0.16500 0.16700 0.16776 0.17141 Alpha virt. eigenvalues -- 0.18420 0.18618 0.19885 0.23157 0.24455 Alpha virt. eigenvalues -- 0.27328 0.28581 0.33025 0.34003 0.35180 Alpha virt. eigenvalues -- 0.35544 0.40519 0.43669 0.44281 0.46854 Alpha virt. eigenvalues -- 0.48990 0.50186 0.51753 0.52078 0.52516 Alpha virt. eigenvalues -- 0.54655 0.56579 0.57659 0.58441 0.59469 Alpha virt. eigenvalues -- 0.60688 0.62565 0.63399 0.64625 0.64693 Alpha virt. eigenvalues -- 0.66213 0.66956 0.70291 0.70564 0.72823 Alpha virt. eigenvalues -- 0.73073 0.74904 0.75279 0.76999 0.77560 Alpha virt. eigenvalues -- 0.80225 0.81499 0.83075 0.83211 0.84090 Alpha virt. eigenvalues -- 0.84560 0.85244 0.86508 0.87392 0.88007 Alpha virt. eigenvalues -- 0.88282 0.91572 0.92864 0.93332 0.94954 Alpha virt. eigenvalues -- 0.96006 0.97708 0.99775 1.02207 1.04212 Alpha virt. eigenvalues -- 1.04954 1.05076 1.09850 1.12209 1.16568 Alpha virt. eigenvalues -- 1.17958 1.19951 1.21160 1.25559 1.26710 Alpha virt. eigenvalues -- 1.27654 1.37848 1.37873 1.39069 1.41748 Alpha virt. eigenvalues -- 1.42141 1.42777 1.43898 1.45169 1.45970 Alpha virt. eigenvalues -- 1.46571 1.48367 1.51918 1.53384 1.65963 Alpha virt. eigenvalues -- 1.68954 1.68986 1.75704 1.80489 1.81122 Alpha virt. eigenvalues -- 1.81238 1.82963 1.83826 1.86415 1.87234 Alpha virt. eigenvalues -- 1.89633 1.91144 1.91553 1.92692 1.95277 Alpha virt. eigenvalues -- 1.98218 2.02673 2.02985 2.03753 2.04563 Alpha virt. eigenvalues -- 2.05932 2.06069 2.09178 2.10716 2.13784 Alpha virt. eigenvalues -- 2.15653 2.22535 2.25750 2.26585 2.27700 Alpha virt. eigenvalues -- 2.29433 2.31717 2.33267 2.38404 2.48372 Alpha virt. eigenvalues -- 2.48925 2.49323 2.57040 2.57495 2.58134 Alpha virt. eigenvalues -- 2.60583 2.61219 2.62210 2.63295 2.68502 Alpha virt. eigenvalues -- 2.69726 2.75943 2.79432 2.81531 2.93659 Alpha virt. eigenvalues -- 2.95254 2.95458 2.98671 3.01403 3.17138 Alpha virt. eigenvalues -- 3.29044 3.93733 3.93978 4.08381 4.10123 Alpha virt. eigenvalues -- 4.13134 4.18626 4.19189 4.30461 4.35882 Alpha virt. eigenvalues -- 4.45655 4.47869 4.49503 4.77749 Molecular Orbital Coefficients: 1 2 3 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0.71318 146 2PX 0.59027 147 2PY 0.72758 148 2PZ 0.74425 149 3S 0.51717 150 3PX 0.40234 151 3PY 0.20493 152 3PZ 0.21815 153 4XX -0.02042 154 4YY 0.00273 155 4ZZ 0.00600 156 4XY 0.00552 157 4XZ 0.00514 158 4YZ 0.01200 159 15 C 1S 1.99189 160 2S 0.71318 161 2PX 0.59027 162 2PY 0.72758 163 2PZ 0.74425 164 3S 0.51716 165 3PX 0.40235 166 3PY 0.20493 167 3PZ 0.21815 168 4XX -0.02042 169 4YY 0.00273 170 4ZZ 0.00600 171 4XY 0.00552 172 4XZ 0.00514 173 4YZ 0.01200 174 16 C 1S 1.99189 175 2S 0.70943 176 2PX 0.58793 177 2PY 0.73583 178 2PZ 0.72673 179 3S 0.53762 180 3PX 0.40055 181 3PY 0.20348 182 3PZ 0.22968 183 4XX -0.02097 184 4YY 0.01494 185 4ZZ -0.00402 186 4XY 0.00323 187 4XZ 0.00525 188 4YZ 0.01137 189 17 H 1S 0.52838 190 2S 0.33141 191 18 H 1S 0.53075 192 2S 0.33664 193 19 H 1S 0.53075 194 2S 0.33664 195 20 H 1S 0.52838 196 2S 0.33141 197 21 C 1S 1.99207 198 2S 0.68538 199 2PX 0.71187 200 2PY 0.69024 201 2PZ 0.72468 202 3S 0.59326 203 3PX 0.33873 204 3PY 0.26731 205 3PZ 0.31527 206 4XX 0.00660 207 4YY -0.00604 208 4ZZ 0.00398 209 4XY 0.00641 210 4XZ 0.00787 211 4YZ 0.00971 212 22 H 1S 0.51927 213 2S 0.31663 214 23 H 1S 0.51748 215 2S 0.30959 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.239452 0.344795 0.410984 -0.033280 -0.005027 -0.003738 2 H 0.344795 0.550958 -0.033280 -0.006305 0.003077 -0.000635 3 C 0.410984 -0.033280 5.239452 0.344795 0.366015 -0.105443 4 H -0.033280 -0.006305 0.344795 0.550958 -0.031824 0.006351 5 C -0.005027 0.003077 0.366015 -0.031824 4.408634 0.367782 6 C -0.003738 -0.000635 -0.105443 0.006351 0.367782 5.234196 7 H -0.000656 0.000015 0.006403 -0.000130 -0.031590 0.344756 8 C -0.105443 0.006351 -0.003738 -0.000635 -0.004144 0.409148 9 H 0.006403 -0.000130 -0.000656 0.000015 0.003106 -0.034151 10 C 0.366015 -0.031824 -0.005027 0.003077 -0.026270 -0.004145 11 O 0.006146 -0.000064 -0.065439 0.001294 0.504183 -0.065245 12 O -0.065439 0.001294 0.006146 -0.000064 -0.000106 0.006128 13 C 0.000378 0.000010 -0.000343 -0.000001 0.000061 -0.002115 14 C 0.002103 0.000073 -0.000859 -0.000022 0.000138 -0.001437 15 C -0.000859 -0.000022 0.002103 0.000073 0.000963 0.002383 16 C -0.000343 -0.000001 0.000378 0.000010 0.001701 0.003821 17 H 0.000009 0.000000 -0.000004 0.000000 0.000001 -0.000016 18 H 0.000436 0.000094 -0.000002 -0.000005 0.000014 -0.000033 19 H -0.000002 -0.000005 0.000436 0.000093 0.000056 0.000038 20 H -0.000004 0.000000 0.000009 0.000000 0.000056 -0.000131 21 C -0.000011 0.000000 -0.000011 0.000000 -0.000051 -0.000488 22 H -0.000005 0.000000 -0.000005 0.000000 0.000021 0.001656 23 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.000045 7 8 9 10 11 12 1 C -0.000656 -0.105443 0.006403 0.366015 0.006146 -0.065439 2 H 0.000015 0.006351 -0.000130 -0.031824 -0.000064 0.001294 3 C 0.006403 -0.003738 -0.000656 -0.005027 -0.065439 0.006146 4 H -0.000130 -0.000635 0.000015 0.003077 0.001294 -0.000064 5 C -0.031590 -0.004144 0.003106 -0.026270 0.504183 -0.000106 6 C 0.344756 0.409148 -0.034151 -0.004145 -0.065245 0.006128 7 H 0.553197 -0.034151 -0.006390 0.003106 0.001218 -0.000063 8 C -0.034151 5.234195 0.344756 0.367782 0.006128 -0.065245 9 H -0.006390 0.344756 0.553197 -0.031590 -0.000063 0.001218 10 C 0.003106 0.367782 -0.031590 4.408634 -0.000106 0.504183 11 O 0.001218 0.006128 -0.000063 -0.000106 8.078632 0.000000 12 O -0.000063 -0.065245 0.001218 0.504183 0.000000 8.078631 13 C -0.000058 0.003821 0.000418 0.001701 0.000005 -0.000536 14 C -0.000017 0.002383 0.000065 0.000963 0.000013 -0.000575 15 C 0.000065 -0.001437 -0.000017 0.000138 -0.000575 0.000013 16 C 0.000418 -0.002115 -0.000058 0.000061 -0.000536 0.000005 17 H -0.000001 -0.000131 0.000046 0.000056 0.000000 0.000067 18 H 0.000000 0.000038 -0.000001 0.000056 0.000000 0.000015 19 H -0.000001 -0.000033 0.000000 0.000014 0.000015 0.000000 20 H 0.000046 -0.000016 -0.000001 0.000001 0.000067 0.000000 21 C -0.000038 -0.000488 -0.000038 -0.000051 -0.000002 -0.000002 22 H 0.000347 0.001656 0.000347 0.000021 0.000001 0.000001 23 H 0.000000 0.000045 0.000000 0.000001 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000378 0.002103 -0.000859 -0.000343 0.000009 0.000436 2 H 0.000010 0.000073 -0.000022 -0.000001 0.000000 0.000094 3 C -0.000343 -0.000859 0.002103 0.000378 -0.000004 -0.000002 4 H -0.000001 -0.000022 0.000073 0.000010 0.000000 -0.000005 5 C 0.000061 0.000138 0.000963 0.001701 0.000001 0.000014 6 C -0.002115 -0.001437 0.002383 0.003821 -0.000016 -0.000033 7 H -0.000058 -0.000017 0.000065 0.000418 -0.000001 0.000000 8 C 0.003821 0.002383 -0.001437 -0.002115 -0.000131 0.000038 9 H 0.000418 0.000065 -0.000017 -0.000058 0.000046 -0.000001 10 C 0.001701 0.000963 0.000138 0.000061 0.000056 0.000056 11 O 0.000005 0.000013 -0.000575 -0.000536 0.000000 0.000000 12 O -0.000536 -0.000575 0.000013 0.000005 0.000067 0.000015 13 C 4.953060 0.654557 -0.035574 -0.096576 0.365280 -0.051773 14 C 0.654557 4.853542 0.431771 -0.035574 -0.038062 0.363325 15 C -0.035574 0.431771 4.853542 0.654557 0.005766 -0.047037 16 C -0.096576 -0.035574 0.654557 4.953060 0.004534 0.005267 17 H 0.365280 -0.038062 0.005766 0.004534 0.574411 -0.004126 18 H -0.051773 0.363325 -0.047037 0.005267 -0.004126 0.595199 19 H 0.005267 -0.047037 0.363325 -0.051773 -0.000148 -0.001943 20 H 0.004534 0.005766 -0.038062 0.365280 -0.000086 -0.000148 21 C 0.382424 -0.071600 -0.071600 0.382424 -0.048438 0.008369 22 H -0.026669 0.000856 0.000856 -0.026669 0.000244 -0.000171 23 H -0.024945 0.000375 0.000375 -0.024945 0.000381 -0.000182 19 20 21 22 23 1 C -0.000002 -0.000004 -0.000011 -0.000005 0.000000 2 H -0.000005 0.000000 0.000000 0.000000 0.000000 3 C 0.000436 0.000009 -0.000011 -0.000005 0.000000 4 H 0.000093 0.000000 0.000000 0.000000 0.000000 5 C 0.000056 0.000056 -0.000051 0.000021 0.000001 6 C 0.000038 -0.000131 -0.000488 0.001656 0.000045 7 H -0.000001 0.000046 -0.000038 0.000347 0.000000 8 C -0.000033 -0.000016 -0.000488 0.001656 0.000045 9 H 0.000000 -0.000001 -0.000038 0.000347 0.000000 10 C 0.000014 0.000001 -0.000051 0.000021 0.000001 11 O 0.000015 0.000067 -0.000002 0.000001 0.000000 12 O 0.000000 0.000000 -0.000002 0.000001 0.000000 13 C 0.005267 0.004534 0.382424 -0.026669 -0.024945 14 C -0.047037 0.005766 -0.071600 0.000856 0.000375 15 C 0.363325 -0.038062 -0.071600 0.000856 0.000375 16 C -0.051773 0.365280 0.382424 -0.026669 -0.024945 17 H -0.000148 -0.000086 -0.048438 0.000244 0.000381 18 H -0.001943 -0.000148 0.008369 -0.000171 -0.000182 19 H 0.595199 -0.004126 0.008369 -0.000171 -0.000182 20 H -0.004126 0.574411 -0.048438 0.000244 0.000381 21 C 0.008369 -0.048438 5.112930 0.346535 0.347558 22 H -0.000171 0.000244 0.346535 0.570180 -0.033375 23 H -0.000182 0.000381 0.347558 -0.033375 0.561544 Mulliken charges: 1 1 C -0.161915 2 H 0.165599 3 C -0.161915 4 H 0.165599 5 C 0.443201 6 C -0.158725 7 H 0.163525 8 C -0.158725 9 H 0.163525 10 C 0.443201 11 O -0.465672 12 O -0.465671 13 C -0.132927 14 C -0.120746 15 C -0.120745 16 C -0.132927 17 H 0.140216 18 H 0.132609 19 H 0.132609 20 H 0.140216 21 C -0.347355 22 H 0.164099 23 H 0.172925 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003683 3 C 0.003684 5 C 0.443201 6 C 0.004800 8 C 0.004800 10 C 0.443201 11 O -0.465672 12 O -0.465671 13 C 0.007289 14 C 0.011863 15 C 0.011864 16 C 0.007289 21 C -0.010331 Electronic spatial extent (au): = 2278.6784 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9076 Y= 0.0000 Z= 0.2481 Tot= 0.9409 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.8187 YY= -89.1331 ZZ= -65.7840 XY= 0.0000 XZ= -4.5975 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4266 YY= -12.8878 ZZ= 10.4612 XY= 0.0000 XZ= -4.5975 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.9870 YYY= 0.0001 ZZZ= 0.6630 XYY= -27.3992 XXY= -0.0002 XXZ= 5.0425 XZZ= 8.4661 YZZ= -0.0001 YYZ= -2.5996 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1591.9625 YYYY= -1074.1476 ZZZZ= -448.0427 XXXY= -0.0004 XXXZ= -52.9258 YYYX= -0.0001 YYYZ= 0.0001 ZZZX= -10.1623 ZZZY= 0.0001 XXYY= -441.1436 XXZZ= -332.0582 YYZZ= -217.7975 XXYZ= 0.0002 YYXZ= -9.4441 ZZXY= 0.0002 N-N= 7.255989936321D+02 E-N=-2.789878708779D+03 KE= 5.701672889523D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.155663 29.025672 2 O -19.155661 29.027304 3 O -10.291242 15.887431 4 O -10.291232 15.884926 5 O -10.224165 15.872453 6 O -10.223527 15.872603 7 O -10.223347 15.886940 8 O -10.222712 15.887038 9 O -10.196628 15.883576 10 O -10.189004 15.872385 11 O -10.188806 15.876258 12 O -10.188142 15.885732 13 O -10.188026 15.888828 14 O -1.051533 2.616771 15 O -1.049564 2.660317 16 O -0.857163 1.461793 17 O -0.852746 1.601702 18 O -0.786085 1.634710 19 O -0.706468 1.624735 20 O -0.706038 1.469974 21 O -0.700388 1.865393 22 O -0.634776 1.413543 23 O -0.599808 1.531321 24 O -0.554571 1.363056 25 O -0.532705 1.325231 26 O -0.515891 0.978013 27 O -0.506069 1.470288 28 O -0.500506 1.750821 29 O -0.480522 1.659971 30 O -0.458545 1.200001 31 O -0.442839 0.995068 32 O -0.431645 2.123193 33 O -0.430504 1.213553 34 O -0.412830 2.060858 35 O -0.402377 1.510796 36 O -0.399608 1.493002 37 O -0.394899 1.538934 38 O -0.377017 1.391055 39 O -0.362806 1.330397 40 O -0.360789 1.319283 41 O -0.305768 1.225561 42 O -0.295792 1.167704 43 O -0.294283 1.488144 44 O -0.270855 2.406154 45 O -0.262716 2.266902 46 O -0.221137 1.174251 47 V -0.120985 1.832811 48 V -0.019863 1.334876 49 V -0.019700 1.271969 50 V 0.019661 1.968441 51 V 0.080992 1.435368 52 V 0.086750 0.973056 53 V 0.109244 0.985376 54 V 0.115770 0.960505 55 V 0.141041 1.906311 56 V 0.142327 1.044708 57 V 0.145395 1.141039 58 V 0.164999 1.083370 59 V 0.167004 1.173520 60 V 0.167763 1.155957 61 V 0.171410 1.223958 62 V 0.184202 1.226534 63 V 0.186176 1.880039 64 V 0.198845 1.566005 65 V 0.231574 1.348855 66 V 0.244554 1.601289 67 V 0.273280 1.627681 68 V 0.285810 1.908764 69 V 0.330249 1.372471 70 V 0.340031 1.790644 71 V 0.351796 1.946572 72 V 0.355443 2.270453 73 V 0.405188 1.746645 74 V 0.436691 1.715759 75 V 0.442808 2.602160 76 V 0.468545 2.150756 77 V 0.489905 1.783145 78 V 0.501865 1.948177 79 V 0.517533 1.954536 80 V 0.520785 2.073211 81 V 0.525165 2.081291 82 V 0.546552 1.951932 83 V 0.565791 1.821543 84 V 0.576585 2.287453 85 V 0.584407 2.100011 86 V 0.594691 1.895758 87 V 0.606883 2.327500 88 V 0.625647 2.515939 89 V 0.633987 2.065690 90 V 0.646246 2.996817 91 V 0.646935 2.569087 92 V 0.662129 2.691205 93 V 0.669562 2.447963 94 V 0.702906 2.485841 95 V 0.705639 2.312654 96 V 0.728234 2.361338 97 V 0.730726 2.410926 98 V 0.749038 2.231096 99 V 0.752788 2.286648 100 V 0.769986 2.511378 101 V 0.775598 2.186407 102 V 0.802248 2.283867 103 V 0.814986 2.454528 104 V 0.830747 2.799566 105 V 0.832112 2.806445 106 V 0.840900 2.423868 107 V 0.845598 2.798863 108 V 0.852440 2.744138 109 V 0.865078 2.550012 110 V 0.873918 2.778653 111 V 0.880070 2.514529 112 V 0.882817 2.499743 113 V 0.915718 2.495658 114 V 0.928645 2.613227 115 V 0.933323 2.510843 116 V 0.949540 2.463100 117 V 0.960058 2.457231 118 V 0.977076 2.777803 119 V 0.997752 2.782004 120 V 1.022074 3.144565 121 V 1.042118 2.681614 122 V 1.049537 2.742389 123 V 1.050756 2.335470 124 V 1.098498 3.110634 125 V 1.122085 2.447285 126 V 1.165684 2.339860 127 V 1.179583 2.414634 128 V 1.199506 2.288977 129 V 1.211604 2.372385 130 V 1.255594 2.422686 131 V 1.267098 2.394421 132 V 1.276539 2.663855 133 V 1.378479 2.507342 134 V 1.378733 2.529207 135 V 1.390687 2.547967 136 V 1.417482 2.584381 137 V 1.421408 2.647209 138 V 1.427771 2.652164 139 V 1.438984 2.650357 140 V 1.451691 2.540107 141 V 1.459705 2.530977 142 V 1.465714 2.681001 143 V 1.483672 2.581910 144 V 1.519176 2.680116 145 V 1.533843 2.746981 146 V 1.659628 3.212053 147 V 1.689537 2.991865 148 V 1.689858 2.958247 149 V 1.757043 2.802968 150 V 1.804887 3.190895 151 V 1.811222 2.869474 152 V 1.812375 2.956654 153 V 1.829629 3.218350 154 V 1.838264 3.461929 155 V 1.864154 3.389747 156 V 1.872338 3.124984 157 V 1.896333 3.122632 158 V 1.911443 3.140279 159 V 1.915528 3.158145 160 V 1.926922 3.391308 161 V 1.952769 3.155866 162 V 1.982180 3.457234 163 V 2.026729 4.025457 164 V 2.029851 3.396011 165 V 2.037527 3.604947 166 V 2.045628 3.718457 167 V 2.059324 3.481151 168 V 2.060692 3.333534 169 V 2.091784 3.377850 170 V 2.107164 3.478171 171 V 2.137845 3.370185 172 V 2.156528 3.636431 173 V 2.225348 3.487247 174 V 2.257497 3.629359 175 V 2.265854 3.721749 176 V 2.277001 3.535525 177 V 2.294329 3.566376 178 V 2.317172 3.821877 179 V 2.332673 3.630527 180 V 2.384042 3.732694 181 V 2.483717 4.114631 182 V 2.489247 4.119237 183 V 2.493232 3.742664 184 V 2.570405 3.820445 185 V 2.574949 3.907588 186 V 2.581340 4.151731 187 V 2.605834 4.092156 188 V 2.612191 4.036080 189 V 2.622102 4.607314 190 V 2.632948 4.295259 191 V 2.685022 4.511017 192 V 2.697259 4.688687 193 V 2.759429 4.550285 194 V 2.794324 4.243685 195 V 2.815305 4.519991 196 V 2.936591 4.751113 197 V 2.952537 5.089780 198 V 2.954584 4.493227 199 V 2.986709 4.599004 200 V 3.014030 5.014695 201 V 3.171375 4.915386 202 V 3.290437 5.224162 203 V 3.937326 10.226684 204 V 3.939784 10.098052 205 V 4.083814 10.499942 206 V 4.101232 10.172136 207 V 4.131338 10.198211 208 V 4.186256 10.175384 209 V 4.191893 10.233212 210 V 4.304614 10.188163 211 V 4.358817 10.932269 212 V 4.456554 10.718541 213 V 4.478688 10.234078 214 V 4.495025 10.394584 215 V 4.777486 11.245539 Total kinetic energy from orbitals= 5.701672889523D+02 1|1| IMPERIAL COLLEGE-CHWS-281|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,-2.0327376064,0 .6728866818,0.5762311097|H,-2.5221870219,1.2609424679,1.3477994934|C,- 2.033597241,-0.6702472585,0.5762713609|H,-2.5237985502,-1.25762965,1.3 478752191|C,-1.3645868732,-1.4459392326,-0.5009065071|C,-0.6836318003, -0.6715195143,-1.5701518569|H,-0.2040296793,-1.2599000894,-2.347387695 7|C,-0.6827701319,0.6723021778,-1.5701910777|H,-0.2024151076,1.2600219 62,-2.3474622309|C,-1.362729532,1.4476571582,-0.5009899409|O,-1.391043 3823,-2.6708413433,-0.5146958858|O,-1.387630993,2.6725911062,-0.514861 1851|C,2.2848238082,1.1793235385,0.4953757207|C,1.5681588092,0.7330715 14,1.5498276992|C,1.5672365851,-0.7349827117,1.5498781783|C,2.28332021 64,-1.1822073566,0.4954433141|H,2.47187115,2.2126866091,0.227214553|H, 1.0683630076,1.3477123706,2.2913285469|H,1.0666670085,-1.3489441402,2. 2914198963|H,2.4690530071,-2.2158230463,0.227342216|C,2.8228955822,-0. 0018069378,-0.2695701788|H,2.4984251148,-0.0016315872,-1.3206755018|H, 3.9237986303,-0.0025077184,-0.295060247||Version=EM64W-G09RevD.01|Stat e=1-A|HF=-575.5548316|RMSD=9.838e-009|RMSF=2.994e-006|Dipole=0.370075, -0.0002323,-0.0084352|Quadrupole=3.7554738,-9.5817736,5.8262998,-0.008 6466,-4.4195295,0.0033017|PG=C01 [X(C11H10O2)]||@ WE HAVE LEFT UNDONE THOSE THINGS WHICH WE OUGHT TO HAVE DONE, AND WE HAVE DONE THOSE THINGS WHICH WE OUGHT NOT TO HAVE DONE. BOOK OF COMMON PRAYER Job cpu time: 0 days 0 hours 22 minutes 26.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 14 14:04:57 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\reactants_B3LYP_fromIRC_E_MOs.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.0327376064,0.6728866818,0.5762311097 H,0,-2.5221870219,1.2609424679,1.3477994934 C,0,-2.033597241,-0.6702472585,0.5762713609 H,0,-2.5237985502,-1.25762965,1.3478752191 C,0,-1.3645868732,-1.4459392326,-0.5009065071 C,0,-0.6836318003,-0.6715195143,-1.5701518569 H,0,-0.2040296793,-1.2599000894,-2.3473876957 C,0,-0.6827701319,0.6723021778,-1.5701910777 H,0,-0.2024151076,1.260021962,-2.3474622309 C,0,-1.362729532,1.4476571582,-0.5009899409 O,0,-1.3910433823,-2.6708413433,-0.5146958858 O,0,-1.387630993,2.6725911062,-0.5148611851 C,0,2.2848238082,1.1793235385,0.4953757207 C,0,1.5681588092,0.733071514,1.5498276992 C,0,1.5672365851,-0.7349827117,1.5498781783 C,0,2.2833202164,-1.1822073566,0.4954433141 H,0,2.47187115,2.2126866091,0.227214553 H,0,1.0683630076,1.3477123706,2.2913285469 H,0,1.0666670085,-1.3489441402,2.2914198963 H,0,2.4690530071,-2.2158230463,0.227342216 C,0,2.8228955822,-0.0018069378,-0.2695701788 H,0,2.4984251148,-0.0016315872,-1.3206755018 H,0,3.9237986303,-0.0025077184,-0.295060247 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) 1.3431 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.4865 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0866 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.4865 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.4855 calculate D2E/DX2 analytically ! ! R7 R(5,11) 1.2253 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0864 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.3438 calculate D2E/DX2 analytically ! ! R10 R(6,22) 3.2614 calculate D2E/DX2 analytically ! ! R11 R(7,22) 3.1529 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.0864 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.4855 calculate D2E/DX2 analytically ! ! R14 R(8,22) 3.2614 calculate D2E/DX2 analytically ! ! R15 R(9,22) 3.1529 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.2253 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.3508 calculate D2E/DX2 analytically ! ! R18 R(13,17) 1.0839 calculate D2E/DX2 analytically ! ! R19 R(13,21) 1.5066 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.4681 calculate D2E/DX2 analytically ! ! R21 R(14,18) 1.0851 calculate D2E/DX2 analytically ! ! R22 R(15,16) 1.3508 calculate D2E/DX2 analytically ! ! R23 R(15,19) 1.0851 calculate D2E/DX2 analytically ! ! R24 R(16,20) 1.0839 calculate D2E/DX2 analytically ! ! R25 R(16,21) 1.5066 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.1 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.1012 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 122.7437 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 115.8196 calculate D2E/DX2 analytically ! ! A3 A(3,1,10) 121.4347 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 122.7437 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.4347 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 115.8196 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 117.1207 calculate D2E/DX2 analytically ! ! A8 A(3,5,11) 121.3402 calculate D2E/DX2 analytically ! ! A9 A(6,5,11) 121.5311 calculate D2E/DX2 analytically ! ! A10 A(5,6,7) 115.7835 calculate D2E/DX2 analytically ! ! A11 A(5,6,8) 121.4419 calculate D2E/DX2 analytically ! ! A12 A(5,6,22) 119.952 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 122.7704 calculate D2E/DX2 analytically ! ! A14 A(6,8,9) 122.7704 calculate D2E/DX2 analytically ! ! A15 A(6,8,10) 121.4419 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 115.7835 calculate D2E/DX2 analytically ! ! A17 A(10,8,22) 119.9518 calculate D2E/DX2 analytically ! ! A18 A(1,10,8) 117.1207 calculate D2E/DX2 analytically ! ! A19 A(1,10,12) 121.3402 calculate D2E/DX2 analytically ! ! A20 A(8,10,12) 121.5311 calculate D2E/DX2 analytically ! ! A21 A(14,13,17) 126.8466 calculate D2E/DX2 analytically ! ! A22 A(14,13,21) 109.0771 calculate D2E/DX2 analytically ! ! A23 A(17,13,21) 124.0703 calculate D2E/DX2 analytically ! ! A24 A(13,14,15) 109.3128 calculate D2E/DX2 analytically ! ! A25 A(13,14,18) 126.2059 calculate D2E/DX2 analytically ! ! A26 A(15,14,18) 124.481 calculate D2E/DX2 analytically ! ! A27 A(14,15,16) 109.3128 calculate D2E/DX2 analytically ! ! A28 A(14,15,19) 124.481 calculate D2E/DX2 analytically ! ! A29 A(16,15,19) 126.2059 calculate D2E/DX2 analytically ! ! A30 A(15,16,20) 126.8466 calculate D2E/DX2 analytically ! ! A31 A(15,16,21) 109.0771 calculate D2E/DX2 analytically ! ! A32 A(20,16,21) 124.0703 calculate D2E/DX2 analytically ! ! A33 A(13,21,16) 103.21 calculate D2E/DX2 analytically ! ! A34 A(13,21,22) 112.314 calculate D2E/DX2 analytically ! ! A35 A(13,21,23) 111.6729 calculate D2E/DX2 analytically ! ! A36 A(16,21,22) 112.3139 calculate D2E/DX2 analytically ! ! A37 A(16,21,23) 111.673 calculate D2E/DX2 analytically ! ! A38 A(22,21,23) 105.8288 calculate D2E/DX2 analytically ! ! A39 A(6,22,9) 38.875 calculate D2E/DX2 analytically ! ! A40 A(6,22,21) 111.1522 calculate D2E/DX2 analytically ! ! A41 A(7,22,8) 38.875 calculate D2E/DX2 analytically ! ! A42 A(7,22,9) 47.1092 calculate D2E/DX2 analytically ! ! A43 A(7,22,21) 124.3269 calculate D2E/DX2 analytically ! ! A44 A(8,22,21) 111.1522 calculate D2E/DX2 analytically ! ! A45 A(9,22,21) 124.3269 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 179.4534 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,4) -179.4537 calculate D2E/DX2 analytically ! ! D4 D(10,1,3,5) -0.0003 calculate D2E/DX2 analytically ! ! D5 D(2,1,10,8) 179.9253 calculate D2E/DX2 analytically ! ! D6 D(2,1,10,12) -1.0839 calculate D2E/DX2 analytically ! ! D7 D(3,1,10,8) -0.5852 calculate D2E/DX2 analytically ! ! D8 D(3,1,10,12) 178.4056 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,6) 0.5856 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,11) -178.4064 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,6) -179.9251 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,11) 1.0829 calculate D2E/DX2 analytically ! ! D13 D(3,5,6,7) -179.8608 calculate D2E/DX2 analytically ! ! D14 D(3,5,6,8) -0.5856 calculate D2E/DX2 analytically ! ! D15 D(3,5,6,22) 93.6357 calculate D2E/DX2 analytically ! ! D16 D(11,5,6,7) -0.8708 calculate D2E/DX2 analytically ! ! D17 D(11,5,6,8) 178.4044 calculate D2E/DX2 analytically ! ! D18 D(11,5,6,22) -87.3743 calculate D2E/DX2 analytically ! ! D19 D(5,6,8,9) -179.2237 calculate D2E/DX2 analytically ! ! D20 D(5,6,8,10) 0.0001 calculate D2E/DX2 analytically ! ! D21 D(7,6,8,9) 0.0001 calculate D2E/DX2 analytically ! ! D22 D(7,6,8,10) 179.2239 calculate D2E/DX2 analytically ! ! D23 D(5,6,22,9) -143.8377 calculate D2E/DX2 analytically ! ! D24 D(5,6,22,21) -24.9259 calculate D2E/DX2 analytically ! ! D25 D(6,8,10,1) 0.5853 calculate D2E/DX2 analytically ! ! D26 D(6,8,10,12) -178.4034 calculate D2E/DX2 analytically ! ! D27 D(9,8,10,1) 179.8605 calculate D2E/DX2 analytically ! ! D28 D(9,8,10,12) 0.8718 calculate D2E/DX2 analytically ! ! D29 D(22,8,10,1) -93.6363 calculate D2E/DX2 analytically ! ! D30 D(22,8,10,12) 87.375 calculate D2E/DX2 analytically ! ! D31 D(10,8,22,7) 143.8378 calculate D2E/DX2 analytically ! ! D32 D(10,8,22,21) 24.926 calculate D2E/DX2 analytically ! ! D33 D(17,13,14,15) -179.7687 calculate D2E/DX2 analytically ! ! D34 D(17,13,14,18) 0.036 calculate D2E/DX2 analytically ! ! D35 D(21,13,14,15) -0.6352 calculate D2E/DX2 analytically ! ! D36 D(21,13,14,18) 179.1695 calculate D2E/DX2 analytically ! ! D37 D(14,13,21,16) 0.9661 calculate D2E/DX2 analytically ! ! D38 D(14,13,21,22) 122.158 calculate D2E/DX2 analytically ! ! D39 D(14,13,21,23) -119.1324 calculate D2E/DX2 analytically ! ! D40 D(17,13,21,16) -179.871 calculate D2E/DX2 analytically ! ! D41 D(17,13,21,22) -58.6791 calculate D2E/DX2 analytically ! ! D42 D(17,13,21,23) 60.0305 calculate D2E/DX2 analytically ! ! D43 D(13,14,15,16) -0.0011 calculate D2E/DX2 analytically ! ! D44 D(13,14,15,19) 179.809 calculate D2E/DX2 analytically ! ! D45 D(18,14,15,16) -179.8099 calculate D2E/DX2 analytically ! ! D46 D(18,14,15,19) 0.0002 calculate D2E/DX2 analytically ! ! D47 D(14,15,16,20) 179.7696 calculate D2E/DX2 analytically ! ! D48 D(14,15,16,21) 0.6368 calculate D2E/DX2 analytically ! ! D49 D(19,15,16,20) -0.0364 calculate D2E/DX2 analytically ! ! D50 D(19,15,16,21) -179.1691 calculate D2E/DX2 analytically ! ! D51 D(15,16,21,13) -0.9668 calculate D2E/DX2 analytically ! ! D52 D(15,16,21,22) -122.1587 calculate D2E/DX2 analytically ! ! D53 D(15,16,21,23) 119.1316 calculate D2E/DX2 analytically ! ! D54 D(20,16,21,13) 179.8711 calculate D2E/DX2 analytically ! ! D55 D(20,16,21,22) 58.6791 calculate D2E/DX2 analytically ! ! D56 D(20,16,21,23) -60.0305 calculate D2E/DX2 analytically ! ! D57 D(13,21,22,6) -70.6691 calculate D2E/DX2 analytically ! ! D58 D(13,21,22,7) -86.8475 calculate D2E/DX2 analytically ! ! D59 D(13,21,22,8) -45.1447 calculate D2E/DX2 analytically ! ! D60 D(13,21,22,9) -28.9663 calculate D2E/DX2 analytically ! ! D61 D(16,21,22,6) 45.145 calculate D2E/DX2 analytically ! ! D62 D(16,21,22,7) 28.9666 calculate D2E/DX2 analytically ! ! D63 D(16,21,22,8) 70.6694 calculate D2E/DX2 analytically ! ! D64 D(16,21,22,9) 86.8478 calculate D2E/DX2 analytically ! ! D65 D(23,21,22,6) 167.2379 calculate D2E/DX2 analytically ! ! D66 D(23,21,22,7) 151.0596 calculate D2E/DX2 analytically ! ! D67 D(23,21,22,8) -167.2376 calculate D2E/DX2 analytically ! ! D68 D(23,21,22,9) -151.0593 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 -2.032738 0.672887 0.576231 2 1 0 -2.522187 1.260942 1.347799 3 6 0 -2.033597 -0.670247 0.576271 4 1 0 -2.523799 -1.257630 1.347875 5 6 0 -1.364587 -1.445939 -0.500907 6 6 0 -0.683632 -0.671520 -1.570152 7 1 0 -0.204030 -1.259900 -2.347388 8 6 0 -0.682770 0.672302 -1.570191 9 1 0 -0.202415 1.260022 -2.347462 10 6 0 -1.362730 1.447657 -0.500990 11 8 0 -1.391043 -2.670841 -0.514696 12 8 0 -1.387631 2.672591 -0.514861 13 6 0 2.284824 1.179324 0.495376 14 6 0 1.568159 0.733072 1.549828 15 6 0 1.567237 -0.734983 1.549878 16 6 0 2.283320 -1.182207 0.495443 17 1 0 2.471871 2.212687 0.227215 18 1 0 1.068363 1.347712 2.291329 19 1 0 1.066667 -1.348944 2.291420 20 1 0 2.469053 -2.215823 0.227342 21 6 0 2.822896 -0.001807 -0.269570 22 1 0 2.498425 -0.001632 -1.320676 23 1 0 3.923799 -0.002508 -0.295060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086595 0.000000 3 C 1.343134 2.136228 0.000000 4 H 2.136228 2.518573 1.086595 0.000000 5 C 2.469023 3.476343 1.486467 2.190257 0.000000 6 C 2.869577 3.953370 2.535654 3.499231 1.485500 7 H 3.953149 5.038145 3.498970 4.363061 2.188834 8 C 2.535654 3.499231 2.869577 3.953370 2.468844 9 H 3.498970 4.363061 3.953149 5.038145 3.476009 10 C 1.486467 2.190257 2.469023 3.476343 2.893597 11 O 3.575250 4.495253 2.367586 2.597975 1.225265 12 O 2.367586 2.597975 3.575250 4.495253 4.118618 13 C 4.347914 4.882688 4.698533 5.457870 4.604648 14 C 3.730679 4.129212 3.986196 4.554974 4.189821 15 C 3.986214 4.554991 3.730698 4.129229 3.647844 16 C 4.698538 5.457874 4.347920 4.882696 3.790711 17 H 4.773290 5.205972 5.360261 6.185119 5.351085 18 H 3.607461 3.713465 4.078693 4.536688 4.638999 19 H 4.078723 4.536717 3.607493 3.713497 3.703713 20 H 5.360269 6.185127 4.773302 5.205987 3.977419 21 C 4.974713 5.725411 4.974714 5.725413 4.435543 22 H 4.958293 5.824208 4.958294 5.824210 4.204867 23 H 6.057692 6.770969 6.057694 6.770973 5.485699 6 7 8 9 10 6 C 0.000000 7 H 1.086419 0.000000 8 C 1.343822 2.136968 0.000000 9 H 2.136968 2.519923 1.086419 0.000000 10 C 2.468844 3.476009 1.485500 2.188834 0.000000 11 O 2.368904 2.599715 3.576637 4.497061 4.118619 12 O 3.576637 4.497060 2.368904 2.599714 1.225266 13 C 4.062481 4.497278 3.651062 3.778174 3.790698 14 C 4.096060 4.722380 3.847712 4.312943 3.647820 15 C 3.847730 4.312958 4.096073 4.722391 4.189830 16 C 3.651067 3.778179 4.062480 4.497274 4.604644 17 H 4.637496 5.084081 3.944010 3.832537 3.977400 18 H 4.696575 5.471409 4.293481 4.810504 3.703680 19 H 4.293505 4.810523 4.696595 5.471426 4.639019 20 H 3.944018 3.832544 4.637497 5.084079 5.351085 21 C 3.799442 3.881031 3.799438 3.881025 4.435534 22 H 3.261361 3.152878 3.261357 3.152871 4.204859 23 H 4.827199 4.778289 4.827194 4.778282 5.485687 11 12 13 14 15 11 O 0.000000 12 O 5.343434 0.000000 13 C 5.418119 4.091131 0.000000 14 C 4.960419 4.094065 1.350784 0.000000 15 C 4.094073 4.960439 2.300321 1.468055 0.000000 16 C 4.091132 5.418124 2.361531 2.300321 1.350784 17 H 6.270677 3.957012 1.083853 2.180656 3.355079 18 H 5.483724 3.957513 2.175679 1.085082 2.266328 19 H 3.957529 5.483752 3.331939 2.266328 1.085082 20 H 3.957020 6.270683 3.410689 3.355079 2.180656 21 C 4.994108 4.994107 1.506563 2.329081 2.329081 22 H 4.785629 4.785628 2.176769 3.105636 3.105639 23 H 5.951117 5.951113 2.169736 3.081189 3.081185 16 17 18 19 20 16 C 0.000000 17 H 3.410690 0.000000 18 H 3.331939 2.641701 0.000000 19 H 2.175679 4.349800 2.696657 0.000000 20 H 1.083853 4.428511 4.349800 2.641701 0.000000 21 C 1.506563 2.296518 3.384936 3.384935 2.296518 22 H 2.176768 2.701828 4.112466 4.112471 2.701826 23 H 2.169737 2.699620 4.082403 4.082398 2.699621 21 22 23 21 C 0.000000 22 H 1.100047 0.000000 23 H 1.101198 1.756012 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 1.829075 0.671565 -1.069697 2 1 0 2.117976 1.259283 -1.936767 3 6 0 1.829074 -0.671570 -1.069696 4 1 0 2.117975 -1.259290 -1.936765 5 6 0 1.439650 -1.446800 0.137347 6 6 0 1.037670 -0.671911 1.339292 7 1 0 0.759693 -1.259961 2.209483 8 6 0 1.037669 0.671910 1.339290 9 1 0 0.759692 1.259962 2.209480 10 6 0 1.439645 1.446797 0.137343 11 8 0 1.467902 -2.671718 0.144562 12 8 0 1.467912 2.671715 0.144561 13 6 0 -2.340739 1.180769 0.051784 14 6 0 -1.900332 0.734026 -1.144494 15 6 0 -1.900351 -0.734029 -1.144495 16 6 0 -2.340747 -1.180762 0.051791 17 1 0 -2.456824 2.214260 0.357001 18 1 0 -1.594109 1.348324 -1.984892 19 1 0 -1.594142 -1.348333 -1.984893 20 1 0 -2.456839 -2.214251 0.357013 21 6 0 -2.678787 0.000007 0.924284 22 1 0 -2.109984 0.000007 1.865861 23 1 0 -3.740919 0.000012 1.214995 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9901985 0.7031144 0.5367545 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.456449988493 1.269073134995 -2.021433519668 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 3.456449988493 1.269073134995 -2.021433519668 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 3.456449988493 1.269073134995 -2.021433519668 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.456449988493 1.269073134995 -2.021433519668 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 4.002395457291 2.379700208391 -3.659958728924 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 4.002395457291 2.379700208391 -3.659958728924 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 3.456449285525 -1.269082692829 -2.021431557384 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 3.456449285525 -1.269082692829 -2.021431557384 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 3.456449285525 -1.269082692829 -2.021431557384 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 3.456449285525 -1.269082692829 -2.021431557384 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 4.002393270017 -2.379712316767 -3.659955317316 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 4.002393270017 -2.379712316767 -3.659955317316 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 2.720544206679 -2.734055672194 0.259548380776 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 2.720544206679 -2.734055672194 0.259548380776 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 2.720544206679 -2.734055672194 0.259548380776 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 2.720544206679 -2.734055672194 0.259548380776 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 17 S 6 bf 50 - 50 1.960912828498 -1.269728682195 2.530895099018 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 1.960912828498 -1.269728682195 2.530895099018 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 1.960912828498 -1.269728682195 2.530895099018 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 20 D 1 bf 59 - 64 1.960912828498 -1.269728682195 2.530895099018 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 1.435611912101 -2.380981107816 4.175317273647 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 1.435611912101 -2.380981107816 4.175317273647 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 23 S 6 bf 67 - 67 1.960910129781 1.269726810445 2.530891935946 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 1.960910129781 1.269726810445 2.530891935946 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 1.960910129781 1.269726810445 2.530891935946 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 26 D 1 bf 76 - 81 1.960910129781 1.269726810445 2.530891935946 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 1.435609541738 2.380982425085 4.175312597839 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 1.435609541738 2.380982425085 4.175312597839 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 2.720534362408 2.734050174224 0.259540590060 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 2.720534362408 2.734050174224 0.259540590060 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 2.720534362408 2.734050174224 0.259540590060 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 2.720534362408 2.734050174224 0.259540590060 0.8000000000D+00 0.1000000000D+01 Atom O11 Shell 33 S 6 bf 99 - 99 2.773932830321 -5.048815947424 0.273182800596 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 2.773932830321 -5.048815947424 0.273182800596 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 2.773932830321 -5.048815947424 0.273182800596 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O11 Shell 36 D 1 bf 108 - 113 2.773932830321 -5.048815947424 0.273182800596 0.8000000000D+00 0.1000000000D+01 Atom O12 Shell 37 S 6 bf 114 - 114 2.773951780283 5.048810055470 0.273181033563 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 2.773951780283 5.048810055470 0.273181033563 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 2.773951780283 5.048810055470 0.273181033563 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O12 Shell 40 D 1 bf 123 - 128 2.773951780283 5.048810055470 0.273181033563 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 -4.423355675869 2.231330241240 0.097857080143 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 -4.423355675869 2.231330241240 0.097857080143 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 -4.423355675869 2.231330241240 0.097857080143 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 -4.423355675869 2.231330241240 0.097857080143 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 -3.591106583579 1.387107827031 -2.162780263379 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 -3.591106583579 1.387107827031 -2.162780263379 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 -3.591106583579 1.387107827031 -2.162780263379 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 -3.591106583579 1.387107827031 -2.162780263379 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 -3.591142150214 -1.387113156642 -2.162782082386 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 -3.591142150214 -1.387113156642 -2.162782082386 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 -3.591142150214 -1.387113156642 -2.162782082386 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 -3.591142150214 -1.387113156642 -2.162782082386 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 53 S 6 bf 174 - 174 -4.423369835546 -2.231317311114 0.097869935639 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 -4.423369835546 -2.231317311114 0.097869935639 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 -4.423369835546 -2.231317311114 0.097869935639 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 56 D 1 bf 183 - 188 -4.423369835546 -2.231317311114 0.097869935639 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 57 S 3 bf 189 - 189 -4.642723650207 4.184344959955 0.674633394201 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 -4.642723650207 4.184344959955 0.674633394201 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 59 S 3 bf 191 - 191 -3.012430175125 2.547962611576 -3.750902206652 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 -3.012430175125 2.547962611576 -3.750902206652 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 61 S 3 bf 193 - 193 -3.012491260636 -2.547980678716 -3.750903926731 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 -3.012491260636 -2.547980678716 -3.750903926731 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 63 S 3 bf 195 - 195 -4.642753366043 -4.184327163459 0.674656522462 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 -4.642753366043 -4.184327163459 0.674656522462 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 65 S 6 bf 197 - 197 -5.062173939871 0.000013122762 1.746643815472 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 -5.062173939871 0.000013122762 1.746643815472 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 -5.062173939871 0.000013122762 1.746643815472 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 68 D 1 bf 206 - 211 -5.062173939871 0.000013122762 1.746643815472 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 69 S 3 bf 212 - 212 -3.987291290882 0.000012655340 3.525965435274 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 -3.987291290882 0.000012655340 3.525965435274 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 71 S 3 bf 214 - 214 -7.069313020919 0.000022767702 2.296007797508 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 -7.069313020919 0.000022767702 2.296007797508 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 725.5989936321 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\reactants_B3LYP_fromIRC_E_MOs.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) = -575.554831555 A.U. after 1 cycles NFock= 1 Conv=0.97D-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 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= 3.13D+02 1.24D+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= 8.47D+01 1.60D+00. 69 vectors produced by pass 2 Test12= 1.08D-14 1.39D-09 XBig12= 2.06D+00 2.85D-01. 69 vectors produced by pass 3 Test12= 1.08D-14 1.39D-09 XBig12= 1.25D-02 2.83D-02. 69 vectors produced by pass 4 Test12= 1.08D-14 1.39D-09 XBig12= 4.66D-05 2.04D-03. 57 vectors produced by pass 5 Test12= 1.08D-14 1.39D-09 XBig12= 6.41D-08 4.55D-05. 10 vectors produced by pass 6 Test12= 1.08D-14 1.39D-09 XBig12= 3.31D-11 9.83D-07. 1 vectors produced by pass 7 Test12= 1.08D-14 1.39D-09 XBig12= 2.10D-14 2.20D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 413 with 72 vectors. Isotropic polarizability for W= 0.000000 112.02 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 -- -19.15566 -19.15566 -10.29124 -10.29123 -10.22416 Alpha occ. eigenvalues -- -10.22353 -10.22335 -10.22271 -10.19663 -10.18900 Alpha occ. eigenvalues -- -10.18881 -10.18814 -10.18803 -1.05153 -1.04956 Alpha occ. eigenvalues -- -0.85716 -0.85275 -0.78609 -0.70647 -0.70604 Alpha occ. eigenvalues -- -0.70039 -0.63478 -0.59981 -0.55457 -0.53270 Alpha occ. eigenvalues -- -0.51589 -0.50607 -0.50051 -0.48052 -0.45855 Alpha occ. eigenvalues -- -0.44284 -0.43164 -0.43050 -0.41283 -0.40238 Alpha occ. eigenvalues -- -0.39961 -0.39490 -0.37702 -0.36281 -0.36079 Alpha occ. eigenvalues -- -0.30577 -0.29579 -0.29428 -0.27085 -0.26272 Alpha occ. eigenvalues -- -0.22114 Alpha virt. eigenvalues -- -0.12098 -0.01986 -0.01970 0.01966 0.08099 Alpha virt. eigenvalues -- 0.08675 0.10924 0.11577 0.14104 0.14233 Alpha virt. eigenvalues -- 0.14540 0.16500 0.16700 0.16776 0.17141 Alpha virt. eigenvalues -- 0.18420 0.18618 0.19885 0.23157 0.24455 Alpha virt. eigenvalues -- 0.27328 0.28581 0.33025 0.34003 0.35180 Alpha virt. eigenvalues -- 0.35544 0.40519 0.43669 0.44281 0.46855 Alpha virt. eigenvalues -- 0.48991 0.50186 0.51753 0.52078 0.52516 Alpha virt. eigenvalues -- 0.54655 0.56579 0.57659 0.58441 0.59469 Alpha virt. eigenvalues -- 0.60688 0.62565 0.63399 0.64625 0.64693 Alpha virt. eigenvalues -- 0.66213 0.66956 0.70291 0.70564 0.72823 Alpha virt. eigenvalues -- 0.73073 0.74904 0.75279 0.76999 0.77560 Alpha virt. eigenvalues -- 0.80225 0.81499 0.83075 0.83211 0.84090 Alpha virt. eigenvalues -- 0.84560 0.85244 0.86508 0.87392 0.88007 Alpha virt. eigenvalues -- 0.88282 0.91572 0.92864 0.93332 0.94954 Alpha virt. eigenvalues -- 0.96006 0.97708 0.99775 1.02207 1.04212 Alpha virt. eigenvalues -- 1.04954 1.05076 1.09850 1.12209 1.16568 Alpha virt. eigenvalues -- 1.17958 1.19951 1.21160 1.25559 1.26710 Alpha virt. eigenvalues -- 1.27654 1.37848 1.37873 1.39069 1.41748 Alpha virt. eigenvalues -- 1.42141 1.42777 1.43898 1.45169 1.45970 Alpha virt. eigenvalues -- 1.46571 1.48367 1.51918 1.53384 1.65963 Alpha virt. eigenvalues -- 1.68954 1.68986 1.75704 1.80489 1.81122 Alpha virt. eigenvalues -- 1.81238 1.82963 1.83826 1.86415 1.87234 Alpha virt. eigenvalues -- 1.89633 1.91144 1.91553 1.92692 1.95277 Alpha virt. eigenvalues -- 1.98218 2.02673 2.02985 2.03753 2.04563 Alpha virt. eigenvalues -- 2.05932 2.06069 2.09178 2.10716 2.13784 Alpha virt. eigenvalues -- 2.15653 2.22535 2.25750 2.26585 2.27700 Alpha virt. eigenvalues -- 2.29433 2.31717 2.33267 2.38404 2.48372 Alpha virt. eigenvalues -- 2.48925 2.49323 2.57040 2.57495 2.58134 Alpha virt. eigenvalues -- 2.60583 2.61219 2.62210 2.63295 2.68502 Alpha virt. eigenvalues -- 2.69726 2.75943 2.79432 2.81531 2.93659 Alpha virt. eigenvalues -- 2.95254 2.95458 2.98671 3.01403 3.17138 Alpha virt. eigenvalues -- 3.29044 3.93733 3.93978 4.08381 4.10123 Alpha virt. eigenvalues -- 4.13134 4.18626 4.19189 4.30461 4.35882 Alpha virt. eigenvalues -- 4.45655 4.47869 4.49503 4.77749 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15566 -19.15566 -10.29124 -10.29123 -10.22416 1 1 C 1S 0.00002 0.00002 0.00130 0.00134 0.70193 2 2S 0.00018 0.00011 -0.00050 -0.00028 0.03476 3 2PX 0.00000 -0.00001 0.00003 0.00006 -0.00006 4 2PY 0.00001 -0.00011 -0.00011 0.00009 0.00016 5 2PZ -0.00001 0.00002 -0.00013 -0.00021 0.00014 6 3S -0.00349 0.00049 0.01309 0.00282 -0.00717 7 3PX 0.00063 0.00013 -0.00195 -0.00069 0.00031 8 3PY 0.00186 0.00020 -0.00419 -0.00054 -0.00072 9 3PZ -0.00184 -0.00039 0.00587 0.00210 -0.00087 10 4XX 0.00002 0.00005 -0.00022 -0.00023 -0.00690 11 4YY -0.00009 0.00000 -0.00027 -0.00021 -0.00671 12 4ZZ -0.00003 -0.00001 -0.00027 -0.00024 -0.00683 13 4XY 0.00000 0.00000 0.00005 0.00004 0.00001 14 4XZ 0.00002 0.00002 0.00001 0.00000 -0.00003 15 4YZ -0.00002 0.00001 -0.00017 -0.00015 -0.00003 16 2 H 1S -0.00009 -0.00003 0.00018 0.00005 -0.00028 17 2S -0.00077 -0.00033 0.00168 0.00079 0.00125 18 3 C 1S -0.00001 0.00002 -0.00128 0.00136 0.70167 19 2S -0.00010 0.00018 0.00049 -0.00029 0.03475 20 2PX -0.00001 -0.00001 -0.00003 0.00006 -0.00006 21 2PY 0.00006 0.00009 -0.00011 -0.00009 -0.00016 22 2PZ 0.00002 0.00002 0.00012 -0.00021 0.00014 23 3S 0.00329 -0.00127 -0.01303 0.00308 -0.00716 24 3PX -0.00049 0.00042 0.00193 -0.00073 0.00031 25 3PY 0.00152 -0.00108 -0.00418 0.00062 0.00072 26 3PZ 0.00142 -0.00123 -0.00582 0.00222 -0.00087 27 4XX 0.00000 0.00005 0.00022 -0.00023 -0.00690 28 4YY 0.00008 -0.00005 0.00026 -0.00021 -0.00670 29 4ZZ 0.00002 -0.00002 0.00027 -0.00024 -0.00683 30 4XY 0.00001 0.00000 0.00005 -0.00004 -0.00001 31 4XZ -0.00001 0.00003 -0.00001 0.00000 -0.00003 32 4YZ -0.00002 0.00001 -0.00017 0.00015 0.00003 33 4 H 1S 0.00006 -0.00007 -0.00018 0.00006 -0.00028 34 2S 0.00051 -0.00066 -0.00166 0.00082 0.00125 35 5 C 1S 0.00006 -0.00004 -0.69524 0.70905 -0.00158 36 2S 0.00001 0.00026 -0.03498 0.03507 -0.00035 37 2PX 0.00000 -0.00001 0.00000 0.00000 -0.00007 38 2PY 0.00004 -0.00003 0.00036 -0.00046 -0.00010 39 2PZ 0.00000 0.00000 0.00001 0.00000 0.00017 40 3S 0.00011 -0.00191 0.01341 -0.00795 0.00270 41 3PX 0.00007 -0.00008 -0.00021 0.00012 0.00037 42 3PY -0.00439 0.00503 0.01096 -0.00557 0.00124 43 3PZ 0.00002 -0.00002 -0.00005 0.00002 -0.00108 44 4XX 0.00011 -0.00008 0.00639 -0.00675 -0.00014 45 4YY 0.00057 -0.00082 0.00556 -0.00588 -0.00016 46 4ZZ 0.00004 -0.00006 0.00639 -0.00658 -0.00030 47 4XY -0.00001 0.00002 0.00003 -0.00003 -0.00002 48 4XZ 0.00003 -0.00001 0.00000 -0.00007 0.00007 49 4YZ 0.00000 0.00000 0.00001 -0.00001 0.00007 50 6 C 1S -0.00001 0.00003 -0.00127 0.00136 -0.00421 51 2S -0.00011 0.00018 0.00051 -0.00030 -0.00030 52 2PX 0.00001 0.00000 0.00004 -0.00007 -0.00002 53 2PY 0.00006 0.00009 -0.00011 -0.00009 0.00000 54 2PZ -0.00002 -0.00002 -0.00012 0.00021 0.00007 55 3S 0.00333 -0.00129 -0.01316 0.00313 -0.00004 56 3PX 0.00044 -0.00039 -0.00187 0.00072 -0.00001 57 3PY 0.00154 -0.00109 -0.00421 0.00062 -0.00012 58 3PZ -0.00144 0.00125 0.00588 -0.00223 -0.00001 59 4XX 0.00000 0.00006 0.00023 -0.00024 0.00000 60 4YY 0.00008 -0.00004 0.00027 -0.00021 0.00006 61 4ZZ 0.00002 -0.00002 0.00027 -0.00024 0.00005 62 4XY -0.00001 0.00000 -0.00006 0.00005 -0.00001 63 4XZ -0.00001 0.00003 -0.00002 0.00001 -0.00002 64 4YZ 0.00002 0.00000 0.00016 -0.00014 0.00002 65 7 H 1S 0.00006 -0.00007 -0.00018 0.00006 -0.00001 66 2S 0.00051 -0.00066 -0.00167 0.00081 0.00008 67 8 C 1S 0.00002 0.00002 0.00129 0.00133 -0.00421 68 2S 0.00018 0.00011 -0.00051 -0.00029 -0.00030 69 2PX -0.00001 0.00000 -0.00004 -0.00007 -0.00002 70 2PY 0.00001 -0.00011 -0.00011 0.00010 0.00000 71 2PZ 0.00001 -0.00003 0.00013 0.00020 0.00007 72 3S -0.00354 0.00049 0.01321 0.00287 -0.00004 73 3PX -0.00058 -0.00012 0.00189 0.00068 -0.00001 74 3PY 0.00188 0.00020 -0.00422 -0.00053 0.00012 75 3PZ 0.00187 0.00039 -0.00593 -0.00211 0.00000 76 4XX 0.00003 0.00005 -0.00024 -0.00023 0.00000 77 4YY -0.00009 0.00000 -0.00027 -0.00021 0.00006 78 4ZZ -0.00003 -0.00001 -0.00027 -0.00024 0.00005 79 4XY -0.00001 0.00000 -0.00006 -0.00005 0.00001 80 4XZ 0.00002 0.00002 0.00002 0.00001 -0.00002 81 4YZ 0.00002 -0.00001 0.00017 0.00014 -0.00002 82 9 H 1S -0.00008 -0.00003 0.00018 0.00005 -0.00001 83 2S -0.00077 -0.00033 0.00168 0.00078 0.00008 84 10 C 1S -0.00007 0.00000 0.70918 0.69510 -0.00158 85 2S 0.00012 0.00023 0.03567 0.03437 -0.00035 86 2PX -0.00001 0.00000 0.00000 0.00000 -0.00007 87 2PY 0.00005 0.00001 0.00037 0.00045 0.00010 88 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00017 89 3S -0.00102 -0.00161 -0.01357 -0.00768 0.00270 90 3PX -0.00009 -0.00003 0.00021 0.00012 0.00037 91 3PY -0.00628 -0.00226 0.01107 0.00535 -0.00124 92 3PZ -0.00002 -0.00001 0.00005 0.00002 -0.00108 93 4XX -0.00014 -0.00001 -0.00652 -0.00662 -0.00014 94 4YY -0.00089 -0.00044 -0.00568 -0.00577 -0.00016 95 4ZZ -0.00006 -0.00003 -0.00651 -0.00646 -0.00030 96 4XY -0.00002 -0.00001 0.00003 0.00003 0.00002 97 4XZ -0.00003 0.00001 0.00000 -0.00007 0.00007 98 4YZ -0.00001 0.00000 0.00001 0.00001 -0.00007 99 11 O 1S -0.50307 0.85575 -0.00009 0.00000 -0.00002 100 2S 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0.00001 140 4ZZ -0.00002 -0.00001 0.00000 -0.00001 0.00003 141 4XY 0.00000 0.00000 0.00001 -0.00001 0.00001 142 4XZ 0.00000 0.00000 0.00001 0.00001 0.00001 143 4YZ 0.00001 0.00000 -0.00001 0.00000 0.00001 144 14 C 1S 0.00000 0.00000 -0.00007 -0.00004 -0.00008 145 2S 0.00001 0.00000 -0.00018 -0.00007 -0.00005 146 2PX -0.00002 -0.00001 -0.00006 -0.00005 -0.00010 147 2PY -0.00001 -0.00001 -0.00002 -0.00001 0.00003 148 2PZ -0.00001 0.00000 -0.00005 -0.00003 0.00000 149 3S -0.00018 0.00003 0.00174 0.00040 0.00026 150 3PX 0.00008 0.00001 0.00001 0.00005 0.00019 151 3PY 0.00010 0.00002 -0.00045 0.00009 -0.00005 152 3PZ -0.00008 -0.00002 0.00079 0.00015 0.00007 153 4XX -0.00001 0.00000 -0.00011 -0.00006 -0.00007 154 4YY -0.00002 0.00000 -0.00006 -0.00005 -0.00004 155 4ZZ 0.00000 -0.00001 -0.00005 -0.00003 -0.00005 156 4XY 0.00000 0.00000 -0.00002 0.00000 0.00002 157 4XZ 0.00000 0.00000 -0.00001 -0.00001 0.00001 158 4YZ 0.00000 0.00000 -0.00001 0.00001 -0.00002 159 15 C 1S 0.00000 0.00000 0.00007 -0.00004 -0.00008 160 2S -0.00001 0.00000 0.00018 -0.00007 -0.00005 161 2PX 0.00001 -0.00002 0.00006 -0.00006 -0.00010 162 2PY 0.00000 0.00002 -0.00002 0.00001 -0.00003 163 2PZ 0.00000 -0.00001 0.00005 -0.00003 0.00000 164 3S 0.00017 -0.00006 -0.00174 0.00043 0.00026 165 3PX -0.00006 0.00005 -0.00001 0.00005 0.00019 166 3PY 0.00008 -0.00007 -0.00046 -0.00008 0.00005 167 3PZ 0.00006 -0.00006 -0.00079 0.00016 0.00007 168 4XX 0.00000 -0.00001 0.00011 -0.00007 -0.00007 169 4YY 0.00001 -0.00001 0.00006 -0.00005 -0.00004 170 4ZZ 0.00000 -0.00001 0.00005 -0.00003 -0.00005 171 4XY 0.00000 0.00000 -0.00002 0.00000 -0.00002 172 4XZ 0.00000 0.00000 0.00001 -0.00001 0.00001 173 4YZ 0.00000 0.00000 -0.00001 -0.00001 0.00002 174 16 C 1S 0.00000 -0.00001 0.00000 -0.00001 0.00002 175 2S 0.00001 -0.00002 -0.00002 0.00000 0.00003 176 2PX 0.00001 -0.00002 0.00003 -0.00003 0.00003 177 2PY 0.00000 0.00000 0.00000 0.00001 0.00001 178 2PZ 0.00001 0.00000 -0.00004 0.00001 -0.00001 179 3S -0.00014 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0.00000 0.00124 189 17 H 1S 0.00000 0.00000 0.00000 0.21395 190 2S 0.00000 0.00000 0.00000 0.10773 0.14500 191 18 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00053 192 2S 0.00000 0.00000 -0.00001 -0.00045 -0.00314 193 19 H 1S 0.00000 0.00001 0.00001 0.00000 0.00000 194 2S 0.00001 0.00001 0.00006 0.00000 -0.00014 195 20 H 1S 0.00019 -0.00001 0.00129 0.00000 0.00000 196 2S 0.00004 -0.00001 0.00028 0.00000 -0.00008 197 21 C 1S -0.00001 0.00000 -0.00009 0.00000 0.00013 198 2S 0.00022 0.00006 0.00149 -0.00009 -0.00209 199 2PX 0.00033 0.00033 0.00027 0.00000 -0.00010 200 2PY 0.00021 0.00015 0.00141 -0.00038 -0.00751 201 2PZ 0.00027 0.00001 0.00032 -0.00003 -0.00067 202 3S 0.00015 0.00003 0.00104 -0.00317 -0.01354 203 3PX 0.00022 0.00020 0.00008 -0.00009 -0.00035 204 3PY 0.00002 0.00002 0.00015 -0.00367 -0.01422 205 3PZ 0.00008 0.00000 -0.00008 -0.00059 -0.00228 206 4XX 0.00000 -0.00001 -0.00001 0.00000 0.00002 207 4YY 0.00000 -0.00001 -0.00002 0.00005 0.00039 208 4ZZ -0.00001 -0.00001 -0.00001 0.00000 -0.00012 209 4XY 0.00000 -0.00003 0.00001 0.00000 -0.00002 210 4XZ -0.00001 -0.00002 0.00000 0.00000 0.00000 211 4YZ 0.00001 0.00001 0.00003 -0.00001 -0.00010 212 22 H 1S 0.00000 0.00000 0.00002 0.00000 -0.00002 213 2S 0.00001 0.00003 -0.00003 -0.00006 0.00033 214 23 H 1S 0.00003 0.00004 0.00000 0.00000 -0.00001 215 2S 0.00005 0.00019 -0.00006 -0.00005 0.00044 191 192 193 194 195 191 18 H 1S 0.21566 192 2S 0.11140 0.15674 193 19 H 1S 0.00000 -0.00025 0.21566 194 2S -0.00025 -0.00144 0.11140 0.15674 195 20 H 1S 0.00000 0.00000 0.00000 -0.00045 0.21395 196 2S 0.00000 -0.00014 -0.00053 -0.00314 0.10773 197 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 198 2S 0.00000 0.00014 0.00000 0.00014 -0.00009 199 2PX 0.00000 0.00006 0.00000 0.00006 0.00000 200 2PY 0.00000 0.00016 0.00000 0.00016 -0.00038 201 2PZ 0.00000 0.00039 0.00000 0.00039 -0.00003 202 3S 0.00015 0.00236 0.00015 0.00236 -0.00317 203 3PX 0.00003 0.00045 0.00003 0.00045 -0.00009 204 3PY 0.00011 0.00138 0.00011 0.00138 -0.00367 205 3PZ 0.00023 0.00294 0.00023 0.00294 -0.00059 206 4XX 0.00000 -0.00001 0.00000 -0.00001 0.00000 207 4YY 0.00000 0.00001 0.00000 0.00001 0.00005 208 4ZZ 0.00000 -0.00002 0.00000 -0.00002 0.00000 209 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 212 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 213 2S 0.00000 -0.00016 0.00000 -0.00016 -0.00006 214 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 215 2S 0.00000 -0.00017 0.00000 -0.00017 -0.00005 196 197 198 199 200 196 2S 0.14500 197 21 C 1S 0.00013 2.05090 198 2S -0.00209 -0.01191 0.30910 199 2PX -0.00010 0.00000 0.00000 0.40038 200 2PY -0.00751 0.00000 0.00000 0.00000 0.38480 201 2PZ -0.00067 0.00000 0.00000 0.00000 0.00000 202 3S -0.01354 -0.03456 0.23102 0.00000 0.00000 203 3PX -0.00035 0.00000 0.00000 0.10115 0.00000 204 3PY -0.01422 0.00000 0.00000 0.00000 0.10243 205 3PZ -0.00227 0.00000 0.00000 0.00000 0.00000 206 4XX 0.00002 -0.00145 0.00017 0.00000 0.00000 207 4YY 0.00039 -0.00115 -0.00530 0.00000 0.00000 208 4ZZ -0.00012 -0.00141 -0.00094 0.00000 0.00000 209 4XY -0.00002 0.00000 0.00000 0.00000 0.00000 210 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4YZ -0.00010 0.00000 0.00000 0.00000 0.00000 212 22 H 1S -0.00002 -0.00165 0.02723 0.02567 0.00000 213 2S 0.00033 -0.00047 0.00902 0.01634 0.00000 214 23 H 1S -0.00001 -0.00163 0.02704 0.08862 0.00000 215 2S 0.00044 -0.00046 0.00896 0.05580 0.00000 201 202 203 204 205 201 2PZ 0.40917 202 3S 0.00000 0.31510 203 3PX 0.00000 0.00000 0.08038 204 3PY 0.00000 0.00000 0.00000 0.08897 205 3PZ 0.11027 0.00000 0.00000 0.00000 0.09857 206 4XX 0.00000 0.00003 0.00000 0.00000 0.00000 207 4YY 0.00000 -0.00370 0.00000 0.00000 0.00000 208 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 209 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 212 22 H 1S 0.06991 0.02973 0.01464 0.00000 0.04665 213 2S 0.04352 0.00172 0.01454 0.00000 0.04243 214 23 H 1S 0.00660 0.02940 0.05632 0.00000 0.00533 215 2S 0.00389 0.00207 0.05366 0.00000 0.00467 206 207 208 209 210 206 4XX 0.00148 207 4YY -0.00020 0.00143 208 4ZZ -0.00007 -0.00012 0.00122 209 4XY 0.00000 0.00000 0.00000 0.00082 210 4XZ 0.00000 0.00000 0.00000 0.00000 0.00106 211 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 212 22 H 1S -0.00014 -0.00102 0.00364 0.00000 0.00299 213 2S -0.00071 -0.00221 0.00405 0.00000 0.00067 214 23 H 1S 0.00622 -0.00101 -0.00071 0.00000 0.00099 215 2S 0.00549 -0.00216 -0.00178 0.00000 0.00026 211 212 213 214 215 211 4YZ 0.00107 212 22 H 1S 0.00000 0.21060 213 2S 0.00000 0.10648 0.14661 214 23 H 1S 0.00000 -0.00034 -0.00655 0.20984 215 2S 0.00000 -0.00660 -0.01988 0.10548 0.14074 Gross orbital populations: 1 1 1 C 1S 1.99197 2 2S 0.71600 3 2PX 0.55944 4 2PY 0.78541 5 2PZ 0.71908 6 3S 0.56096 7 3PX 0.38897 8 3PY 0.17920 9 3PZ 0.25141 10 4XX -0.02170 11 4YY 0.00433 12 4ZZ 0.00407 13 4XY 0.00617 14 4XZ 0.00267 15 4YZ 0.01395 16 2 H 1S 0.52687 17 2S 0.30754 18 3 C 1S 1.99197 19 2S 0.71600 20 2PX 0.55944 21 2PY 0.78541 22 2PZ 0.71908 23 3S 0.56095 24 3PX 0.38897 25 3PY 0.17920 26 3PZ 0.25140 27 4XX -0.02170 28 4YY 0.00433 29 4ZZ 0.00407 30 4XY 0.00617 31 4XZ 0.00267 32 4YZ 0.01395 33 4 H 1S 0.52687 34 2S 0.30754 35 5 C 1S 1.99230 36 2S 0.72988 37 2PX 0.51347 38 2PY 0.74131 39 2PZ 0.72367 40 3S 0.38959 41 3PX 0.27550 42 3PY 0.03247 43 3PZ 0.11410 44 4XX -0.02447 45 4YY 0.01240 46 4ZZ -0.00549 47 4XY 0.01814 48 4XZ 0.00473 49 4YZ 0.03919 50 6 C 1S 1.99199 51 2S 0.71626 52 2PX 0.55976 53 2PY 0.78497 54 2PZ 0.71957 55 3S 0.55868 56 3PX 0.38937 57 3PY 0.17786 58 3PZ 0.25070 59 4XX -0.02169 60 4YY 0.00441 61 4ZZ 0.00408 62 4XY 0.00618 63 4XZ 0.00265 64 4YZ 0.01393 65 7 H 1S 0.52726 66 2S 0.30922 67 8 C 1S 1.99199 68 2S 0.71626 69 2PX 0.55976 70 2PY 0.78497 71 2PZ 0.71957 72 3S 0.55868 73 3PX 0.38937 74 3PY 0.17786 75 3PZ 0.25070 76 4XX -0.02169 77 4YY 0.00441 78 4ZZ 0.00408 79 4XY 0.00618 80 4XZ 0.00265 81 4YZ 0.01393 82 9 H 1S 0.52726 83 2S 0.30922 84 10 C 1S 1.99230 85 2S 0.72988 86 2PX 0.51347 87 2PY 0.74131 88 2PZ 0.72367 89 3S 0.38959 90 3PX 0.27550 91 3PY 0.03247 92 3PZ 0.11410 93 4XX -0.02447 94 4YY 0.01240 95 4ZZ -0.00549 96 4XY 0.01814 97 4XZ 0.00473 98 4YZ 0.03919 99 11 O 1S 1.99245 100 2S 0.91063 101 2PX 0.81028 102 2PY 0.92644 103 2PZ 1.11658 104 3S 1.05820 105 3PX 0.53578 106 3PY 0.44230 107 3PZ 0.68017 108 4XX -0.00945 109 4YY 0.00005 110 4ZZ -0.01532 111 4XY 0.01019 112 4XZ 0.00007 113 4YZ 0.00729 114 12 O 1S 1.99245 115 2S 0.91063 116 2PX 0.81028 117 2PY 0.92644 118 2PZ 1.11658 119 3S 1.05820 120 3PX 0.53578 121 3PY 0.44230 122 3PZ 0.68017 123 4XX -0.00945 124 4YY 0.00005 125 4ZZ -0.01532 126 4XY 0.01019 127 4XZ 0.00007 128 4YZ 0.00729 129 13 C 1S 1.99189 130 2S 0.70943 131 2PX 0.58793 132 2PY 0.73583 133 2PZ 0.72673 134 3S 0.53762 135 3PX 0.40055 136 3PY 0.20348 137 3PZ 0.22968 138 4XX -0.02097 139 4YY 0.01494 140 4ZZ -0.00402 141 4XY 0.00323 142 4XZ 0.00525 143 4YZ 0.01137 144 14 C 1S 1.99189 145 2S 0.71318 146 2PX 0.59027 147 2PY 0.72758 148 2PZ 0.74425 149 3S 0.51717 150 3PX 0.40234 151 3PY 0.20493 152 3PZ 0.21815 153 4XX -0.02042 154 4YY 0.00273 155 4ZZ 0.00600 156 4XY 0.00552 157 4XZ 0.00514 158 4YZ 0.01200 159 15 C 1S 1.99189 160 2S 0.71318 161 2PX 0.59027 162 2PY 0.72758 163 2PZ 0.74425 164 3S 0.51716 165 3PX 0.40235 166 3PY 0.20493 167 3PZ 0.21815 168 4XX -0.02042 169 4YY 0.00273 170 4ZZ 0.00600 171 4XY 0.00552 172 4XZ 0.00514 173 4YZ 0.01200 174 16 C 1S 1.99189 175 2S 0.70943 176 2PX 0.58793 177 2PY 0.73583 178 2PZ 0.72673 179 3S 0.53762 180 3PX 0.40055 181 3PY 0.20348 182 3PZ 0.22968 183 4XX -0.02097 184 4YY 0.01494 185 4ZZ -0.00402 186 4XY 0.00323 187 4XZ 0.00525 188 4YZ 0.01137 189 17 H 1S 0.52838 190 2S 0.33141 191 18 H 1S 0.53075 192 2S 0.33664 193 19 H 1S 0.53075 194 2S 0.33664 195 20 H 1S 0.52838 196 2S 0.33141 197 21 C 1S 1.99207 198 2S 0.68538 199 2PX 0.71187 200 2PY 0.69024 201 2PZ 0.72468 202 3S 0.59326 203 3PX 0.33873 204 3PY 0.26731 205 3PZ 0.31527 206 4XX 0.00660 207 4YY -0.00604 208 4ZZ 0.00398 209 4XY 0.00641 210 4XZ 0.00787 211 4YZ 0.00971 212 22 H 1S 0.51927 213 2S 0.31663 214 23 H 1S 0.51748 215 2S 0.30959 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.239452 0.344795 0.410984 -0.033280 -0.005027 -0.003738 2 H 0.344795 0.550958 -0.033280 -0.006305 0.003077 -0.000635 3 C 0.410984 -0.033280 5.239451 0.344795 0.366015 -0.105443 4 H -0.033280 -0.006305 0.344795 0.550958 -0.031824 0.006351 5 C -0.005027 0.003077 0.366015 -0.031824 4.408634 0.367782 6 C -0.003738 -0.000635 -0.105443 0.006351 0.367782 5.234194 7 H -0.000656 0.000015 0.006403 -0.000130 -0.031590 0.344756 8 C -0.105443 0.006351 -0.003738 -0.000635 -0.004144 0.409148 9 H 0.006403 -0.000130 -0.000656 0.000015 0.003106 -0.034151 10 C 0.366015 -0.031824 -0.005027 0.003077 -0.026270 -0.004145 11 O 0.006146 -0.000064 -0.065439 0.001294 0.504184 -0.065245 12 O -0.065439 0.001294 0.006146 -0.000064 -0.000106 0.006128 13 C 0.000378 0.000010 -0.000343 -0.000001 0.000061 -0.002115 14 C 0.002103 0.000073 -0.000859 -0.000022 0.000138 -0.001437 15 C -0.000859 -0.000022 0.002103 0.000073 0.000963 0.002383 16 C -0.000343 -0.000001 0.000378 0.000010 0.001701 0.003821 17 H 0.000009 0.000000 -0.000004 0.000000 0.000001 -0.000016 18 H 0.000436 0.000094 -0.000002 -0.000005 0.000014 -0.000033 19 H -0.000002 -0.000005 0.000436 0.000093 0.000056 0.000038 20 H -0.000004 0.000000 0.000009 0.000000 0.000056 -0.000131 21 C -0.000011 0.000000 -0.000011 0.000000 -0.000051 -0.000488 22 H -0.000005 0.000000 -0.000005 0.000000 0.000021 0.001656 23 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.000045 7 8 9 10 11 12 1 C -0.000656 -0.105443 0.006403 0.366015 0.006146 -0.065439 2 H 0.000015 0.006351 -0.000130 -0.031824 -0.000064 0.001294 3 C 0.006403 -0.003738 -0.000656 -0.005027 -0.065439 0.006146 4 H -0.000130 -0.000635 0.000015 0.003077 0.001294 -0.000064 5 C -0.031590 -0.004144 0.003106 -0.026270 0.504184 -0.000106 6 C 0.344756 0.409148 -0.034151 -0.004145 -0.065245 0.006128 7 H 0.553197 -0.034151 -0.006390 0.003106 0.001218 -0.000063 8 C -0.034151 5.234196 0.344756 0.367782 0.006128 -0.065245 9 H -0.006390 0.344756 0.553197 -0.031590 -0.000063 0.001218 10 C 0.003106 0.367782 -0.031590 4.408634 -0.000106 0.504183 11 O 0.001218 0.006128 -0.000063 -0.000106 8.078630 0.000000 12 O -0.000063 -0.065245 0.001218 0.504183 0.000000 8.078634 13 C -0.000058 0.003821 0.000418 0.001701 0.000005 -0.000536 14 C -0.000017 0.002383 0.000065 0.000963 0.000013 -0.000575 15 C 0.000065 -0.001437 -0.000017 0.000138 -0.000575 0.000013 16 C 0.000418 -0.002115 -0.000058 0.000061 -0.000536 0.000005 17 H -0.000001 -0.000131 0.000046 0.000056 0.000000 0.000067 18 H 0.000000 0.000038 -0.000001 0.000056 0.000000 0.000015 19 H -0.000001 -0.000033 0.000000 0.000014 0.000015 0.000000 20 H 0.000046 -0.000016 -0.000001 0.000001 0.000067 0.000000 21 C -0.000038 -0.000488 -0.000038 -0.000051 -0.000002 -0.000002 22 H 0.000347 0.001656 0.000347 0.000021 0.000001 0.000001 23 H 0.000000 0.000045 0.000000 0.000001 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000378 0.002103 -0.000859 -0.000343 0.000009 0.000436 2 H 0.000010 0.000073 -0.000022 -0.000001 0.000000 0.000094 3 C -0.000343 -0.000859 0.002103 0.000378 -0.000004 -0.000002 4 H -0.000001 -0.000022 0.000073 0.000010 0.000000 -0.000005 5 C 0.000061 0.000138 0.000963 0.001701 0.000001 0.000014 6 C -0.002115 -0.001437 0.002383 0.003821 -0.000016 -0.000033 7 H -0.000058 -0.000017 0.000065 0.000418 -0.000001 0.000000 8 C 0.003821 0.002383 -0.001437 -0.002115 -0.000131 0.000038 9 H 0.000418 0.000065 -0.000017 -0.000058 0.000046 -0.000001 10 C 0.001701 0.000963 0.000138 0.000061 0.000056 0.000056 11 O 0.000005 0.000013 -0.000575 -0.000536 0.000000 0.000000 12 O -0.000536 -0.000575 0.000013 0.000005 0.000067 0.000015 13 C 4.953060 0.654557 -0.035574 -0.096576 0.365280 -0.051773 14 C 0.654557 4.853542 0.431771 -0.035574 -0.038062 0.363325 15 C -0.035574 0.431771 4.853542 0.654557 0.005766 -0.047037 16 C -0.096576 -0.035574 0.654557 4.953059 0.004534 0.005267 17 H 0.365280 -0.038062 0.005766 0.004534 0.574411 -0.004126 18 H -0.051773 0.363325 -0.047037 0.005267 -0.004126 0.595199 19 H 0.005267 -0.047037 0.363325 -0.051773 -0.000148 -0.001943 20 H 0.004534 0.005766 -0.038062 0.365280 -0.000086 -0.000148 21 C 0.382424 -0.071600 -0.071600 0.382424 -0.048438 0.008369 22 H -0.026669 0.000856 0.000856 -0.026669 0.000244 -0.000171 23 H -0.024945 0.000375 0.000375 -0.024945 0.000381 -0.000182 19 20 21 22 23 1 C -0.000002 -0.000004 -0.000011 -0.000005 0.000000 2 H -0.000005 0.000000 0.000000 0.000000 0.000000 3 C 0.000436 0.000009 -0.000011 -0.000005 0.000000 4 H 0.000093 0.000000 0.000000 0.000000 0.000000 5 C 0.000056 0.000056 -0.000051 0.000021 0.000001 6 C 0.000038 -0.000131 -0.000488 0.001656 0.000045 7 H -0.000001 0.000046 -0.000038 0.000347 0.000000 8 C -0.000033 -0.000016 -0.000488 0.001656 0.000045 9 H 0.000000 -0.000001 -0.000038 0.000347 0.000000 10 C 0.000014 0.000001 -0.000051 0.000021 0.000001 11 O 0.000015 0.000067 -0.000002 0.000001 0.000000 12 O 0.000000 0.000000 -0.000002 0.000001 0.000000 13 C 0.005267 0.004534 0.382424 -0.026669 -0.024945 14 C -0.047037 0.005766 -0.071600 0.000856 0.000375 15 C 0.363325 -0.038062 -0.071600 0.000856 0.000375 16 C -0.051773 0.365280 0.382424 -0.026669 -0.024945 17 H -0.000148 -0.000086 -0.048438 0.000244 0.000381 18 H -0.001943 -0.000148 0.008369 -0.000171 -0.000182 19 H 0.595199 -0.004126 0.008369 -0.000171 -0.000182 20 H -0.004126 0.574411 -0.048438 0.000244 0.000381 21 C 0.008369 -0.048438 5.112930 0.346535 0.347558 22 H -0.000171 0.000244 0.346535 0.570181 -0.033375 23 H -0.000182 0.000381 0.347558 -0.033375 0.561544 Mulliken charges: 1 1 C -0.161916 2 H 0.165599 3 C -0.161914 4 H 0.165599 5 C 0.443201 6 C -0.158724 7 H 0.163525 8 C -0.158726 9 H 0.163525 10 C 0.443202 11 O -0.465670 12 O -0.465673 13 C -0.132927 14 C -0.120746 15 C -0.120745 16 C -0.132927 17 H 0.140216 18 H 0.132609 19 H 0.132609 20 H 0.140216 21 C -0.347355 22 H 0.164099 23 H 0.172925 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003683 3 C 0.003685 5 C 0.443201 6 C 0.004801 8 C 0.004799 10 C 0.443202 11 O -0.465670 12 O -0.465673 13 C 0.007288 14 C 0.011863 15 C 0.011864 16 C 0.007289 21 C -0.010331 APT charges: 1 1 C -0.084279 2 H 0.040999 3 C -0.084277 4 H 0.040998 5 C 0.733286 6 C -0.080878 7 H 0.039562 8 C -0.080879 9 H 0.039562 10 C 0.733291 11 O -0.631555 12 O -0.631560 13 C -0.067224 14 C -0.053895 15 C -0.053894 16 C -0.067223 17 H 0.042584 18 H 0.038638 19 H 0.038638 20 H 0.042583 21 C 0.000588 22 H 0.023825 23 H 0.021110 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.043281 3 C -0.043279 5 C 0.733286 6 C -0.041316 8 C -0.041317 10 C 0.733291 11 O -0.631555 12 O -0.631560 13 C -0.024640 14 C -0.015257 15 C -0.015257 16 C -0.024639 21 C 0.045524 Electronic spatial extent (au): = 2278.6785 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9076 Y= 0.0000 Z= 0.2481 Tot= 0.9409 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.8187 YY= -89.1331 ZZ= -65.7840 XY= -0.0001 XZ= -4.5975 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4266 YY= -12.8878 ZZ= 10.4612 XY= -0.0001 XZ= -4.5975 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.9870 YYY= -0.0001 ZZZ= 0.6630 XYY= -27.3992 XXY= -0.0003 XXZ= 5.0425 XZZ= 8.4661 YZZ= -0.0001 YYZ= -2.5996 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1591.9627 YYYY= -1074.1478 ZZZZ= -448.0428 XXXY= -0.0005 XXXZ= -52.9258 YYYX= -0.0004 YYYZ= 0.0000 ZZZX= -10.1623 ZZZY= 0.0001 XXYY= -441.1437 XXZZ= -332.0583 YYZZ= -217.7975 XXYZ= 0.0001 YYXZ= -9.4441 ZZXY= 0.0002 N-N= 7.255989936321D+02 E-N=-2.789878702323D+03 KE= 5.701672880713D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.155663 29.025761 2 O -19.155661 29.027216 3 O -10.291242 15.887431 4 O -10.291232 15.884926 5 O -10.224165 15.872453 6 O -10.223526 15.872603 7 O -10.223347 15.886940 8 O -10.222712 15.887038 9 O -10.196627 15.883576 10 O -10.189004 15.872385 11 O -10.188806 15.876258 12 O -10.188142 15.885732 13 O -10.188026 15.888828 14 O -1.051533 2.616771 15 O -1.049564 2.660318 16 O -0.857163 1.461793 17 O -0.852746 1.601702 18 O -0.786085 1.634710 19 O -0.706468 1.624735 20 O -0.706038 1.469974 21 O -0.700388 1.865393 22 O -0.634776 1.413543 23 O -0.599808 1.531321 24 O -0.554571 1.363056 25 O -0.532705 1.325231 26 O -0.515890 0.978012 27 O -0.506069 1.470288 28 O -0.500506 1.750822 29 O -0.480522 1.659972 30 O -0.458545 1.200001 31 O -0.442839 0.995069 32 O -0.431645 2.123192 33 O -0.430504 1.213553 34 O -0.412830 2.060857 35 O -0.402377 1.510800 36 O -0.399608 1.492998 37 O -0.394899 1.538934 38 O -0.377017 1.391055 39 O -0.362806 1.330397 40 O -0.360789 1.319283 41 O -0.305768 1.225561 42 O -0.295792 1.167711 43 O -0.294283 1.488136 44 O -0.270855 2.406154 45 O -0.262716 2.266902 46 O -0.221137 1.174251 47 V -0.120985 1.832811 48 V -0.019863 1.334876 49 V -0.019700 1.271969 50 V 0.019661 1.968441 51 V 0.080992 1.435368 52 V 0.086750 0.973056 53 V 0.109244 0.985376 54 V 0.115770 0.960505 55 V 0.141041 1.906310 56 V 0.142327 1.044708 57 V 0.145395 1.141039 58 V 0.164999 1.083370 59 V 0.167004 1.173520 60 V 0.167763 1.155957 61 V 0.171410 1.223958 62 V 0.184202 1.226534 63 V 0.186176 1.880039 64 V 0.198845 1.566004 65 V 0.231574 1.348855 66 V 0.244554 1.601289 67 V 0.273280 1.627681 68 V 0.285810 1.908764 69 V 0.330249 1.372471 70 V 0.340031 1.790644 71 V 0.351797 1.946571 72 V 0.355443 2.270453 73 V 0.405188 1.746645 74 V 0.436691 1.715759 75 V 0.442808 2.602160 76 V 0.468545 2.150756 77 V 0.489905 1.783145 78 V 0.501865 1.948177 79 V 0.517533 1.954537 80 V 0.520785 2.073211 81 V 0.525165 2.081291 82 V 0.546552 1.951932 83 V 0.565791 1.821543 84 V 0.576585 2.287453 85 V 0.584407 2.100012 86 V 0.594691 1.895758 87 V 0.606883 2.327500 88 V 0.625647 2.515939 89 V 0.633987 2.065690 90 V 0.646246 2.996817 91 V 0.646935 2.569088 92 V 0.662129 2.691203 93 V 0.669562 2.447963 94 V 0.702906 2.485841 95 V 0.705639 2.312654 96 V 0.728234 2.361338 97 V 0.730726 2.410926 98 V 0.749038 2.231096 99 V 0.752788 2.286648 100 V 0.769986 2.511378 101 V 0.775598 2.186407 102 V 0.802248 2.283867 103 V 0.814986 2.454528 104 V 0.830747 2.799566 105 V 0.832112 2.806446 106 V 0.840901 2.423868 107 V 0.845598 2.798863 108 V 0.852440 2.744139 109 V 0.865078 2.550012 110 V 0.873918 2.778653 111 V 0.880070 2.514529 112 V 0.882817 2.499743 113 V 0.915718 2.495658 114 V 0.928645 2.613227 115 V 0.933323 2.510843 116 V 0.949540 2.463100 117 V 0.960058 2.457232 118 V 0.977076 2.777804 119 V 0.997752 2.782003 120 V 1.022074 3.144565 121 V 1.042118 2.681615 122 V 1.049537 2.742388 123 V 1.050756 2.335470 124 V 1.098498 3.110634 125 V 1.122085 2.447285 126 V 1.165684 2.339859 127 V 1.179583 2.414634 128 V 1.199506 2.288977 129 V 1.211604 2.372385 130 V 1.255594 2.422686 131 V 1.267098 2.394421 132 V 1.276539 2.663855 133 V 1.378480 2.507342 134 V 1.378733 2.529207 135 V 1.390687 2.547967 136 V 1.417482 2.584381 137 V 1.421408 2.647210 138 V 1.427772 2.652164 139 V 1.438984 2.650357 140 V 1.451691 2.540107 141 V 1.459705 2.530977 142 V 1.465714 2.681002 143 V 1.483672 2.581910 144 V 1.519176 2.680116 145 V 1.533843 2.746981 146 V 1.659628 3.212053 147 V 1.689537 2.991865 148 V 1.689858 2.958247 149 V 1.757043 2.802968 150 V 1.804887 3.190894 151 V 1.811222 2.869474 152 V 1.812375 2.956654 153 V 1.829629 3.218350 154 V 1.838264 3.461929 155 V 1.864154 3.389747 156 V 1.872338 3.124984 157 V 1.896333 3.122632 158 V 1.911443 3.140279 159 V 1.915528 3.158145 160 V 1.926923 3.391308 161 V 1.952769 3.155866 162 V 1.982180 3.457234 163 V 2.026729 4.025457 164 V 2.029851 3.396011 165 V 2.037528 3.604947 166 V 2.045628 3.718457 167 V 2.059324 3.481151 168 V 2.060692 3.333534 169 V 2.091784 3.377850 170 V 2.107164 3.478171 171 V 2.137845 3.370185 172 V 2.156528 3.636431 173 V 2.225348 3.487247 174 V 2.257497 3.629359 175 V 2.265854 3.721749 176 V 2.277001 3.535525 177 V 2.294329 3.566376 178 V 2.317172 3.821877 179 V 2.332673 3.630527 180 V 2.384042 3.732694 181 V 2.483717 4.114631 182 V 2.489247 4.119237 183 V 2.493232 3.742664 184 V 2.570405 3.820445 185 V 2.574949 3.907588 186 V 2.581340 4.151730 187 V 2.605834 4.092155 188 V 2.612191 4.036082 189 V 2.622102 4.607314 190 V 2.632949 4.295259 191 V 2.685022 4.511017 192 V 2.697259 4.688687 193 V 2.759429 4.550285 194 V 2.794324 4.243685 195 V 2.815306 4.519991 196 V 2.936591 4.751113 197 V 2.952537 5.089780 198 V 2.954584 4.493227 199 V 2.986709 4.599004 200 V 3.014030 5.014695 201 V 3.171375 4.915387 202 V 3.290437 5.224162 203 V 3.937326 10.226684 204 V 3.939784 10.098052 205 V 4.083814 10.499943 206 V 4.101232 10.172136 207 V 4.131338 10.198211 208 V 4.186256 10.175384 209 V 4.191893 10.233212 210 V 4.304614 10.188163 211 V 4.358817 10.932270 212 V 4.456554 10.718541 213 V 4.478688 10.234078 214 V 4.495026 10.394584 215 V 4.777486 11.245539 Total kinetic energy from orbitals= 5.701672880713D+02 Exact polarizability: 87.224 0.000 144.531 -15.957 0.000 104.315 Approx polarizability: 114.683 0.000 318.665 -27.729 0.000 168.182 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 --- -1.7081 -0.0006 0.0001 0.0002 4.7618 6.3236 Low frequencies --- 17.8495 34.1324 41.5497 Diagonal vibrational polarizability: 71.7668338 6.6822010 11.2655325 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 -- 17.7267 34.1245 41.5441 Red. masses -- 3.7833 6.5549 4.0984 Frc consts -- 0.0007 0.0045 0.0042 IR Inten -- 0.0190 0.0450 0.1046 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.03 0.07 0.05 0.02 0.24 0.00 0.02 2 1 0.01 -0.10 -0.05 0.14 0.04 0.03 0.39 0.00 0.07 3 6 -0.01 -0.06 0.03 -0.07 0.05 -0.02 0.24 0.00 0.02 4 1 -0.01 -0.10 0.05 -0.14 0.04 -0.03 0.39 0.00 0.07 5 6 -0.02 -0.01 0.06 -0.16 0.06 -0.03 0.03 0.00 -0.05 6 6 -0.01 0.05 0.03 -0.07 0.08 -0.02 -0.18 0.00 -0.12 7 1 -0.01 0.09 0.06 -0.14 0.09 -0.03 -0.34 0.00 -0.17 8 6 0.01 0.05 -0.03 0.07 0.08 0.02 -0.18 0.00 -0.12 9 1 0.01 0.09 -0.06 0.14 0.09 0.03 -0.34 0.00 -0.17 10 6 0.02 -0.01 -0.06 0.16 0.06 0.03 0.03 0.00 -0.05 11 8 -0.03 -0.01 0.12 -0.29 0.06 -0.06 0.02 0.00 -0.05 12 8 0.03 -0.01 -0.12 0.29 0.06 0.06 0.02 0.00 -0.05 13 6 -0.07 -0.04 0.17 -0.18 -0.10 -0.07 -0.06 0.00 0.07 14 6 -0.04 0.16 0.11 -0.11 -0.10 -0.04 0.01 0.00 0.10 15 6 0.04 0.16 -0.11 0.11 -0.10 0.04 0.01 0.00 0.10 16 6 0.07 -0.04 -0.17 0.18 -0.10 0.07 -0.06 0.00 0.07 17 1 -0.14 -0.09 0.32 -0.34 -0.10 -0.13 -0.08 0.00 0.07 18 1 -0.08 0.31 0.20 -0.20 -0.11 -0.08 0.07 0.00 0.12 19 1 0.08 0.31 -0.20 0.20 -0.11 0.08 0.07 0.00 0.12 20 1 0.14 -0.09 -0.32 0.34 -0.10 0.13 -0.08 0.00 0.07 21 6 0.00 -0.19 0.00 0.00 -0.10 0.00 -0.11 0.00 0.05 22 1 0.00 -0.29 0.00 0.00 0.05 0.00 -0.17 0.00 0.09 23 1 0.00 -0.29 0.00 0.00 -0.24 0.00 -0.13 0.00 -0.01 4 5 6 A A A Frequencies -- 47.0297 62.6396 69.1057 Red. masses -- 6.9539 4.0307 3.1676 Frc consts -- 0.0091 0.0093 0.0089 IR Inten -- 1.2125 0.0213 0.2522 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.01 0.02 0.04 0.00 0.07 0.00 0.04 2 1 0.07 0.00 0.00 0.04 0.03 0.00 0.13 0.00 0.06 3 6 0.10 0.00 0.01 -0.02 0.04 0.00 0.07 0.00 0.04 4 1 0.07 0.00 0.00 -0.04 0.03 0.00 0.13 0.00 0.06 5 6 0.15 0.00 0.03 -0.05 0.06 0.01 0.00 0.00 0.02 6 6 0.20 0.00 0.04 -0.02 0.07 0.00 -0.08 0.00 -0.01 7 1 0.22 0.00 0.05 -0.03 0.09 0.01 -0.13 0.00 -0.03 8 6 0.20 0.00 0.04 0.02 0.07 0.00 -0.08 0.00 -0.01 9 1 0.22 0.00 0.05 0.03 0.09 -0.01 -0.13 0.00 -0.03 10 6 0.15 0.00 0.03 0.05 0.06 -0.01 0.00 0.00 0.02 11 8 0.16 0.00 0.03 -0.09 0.06 0.01 -0.01 0.00 0.02 12 8 0.16 0.00 0.03 0.09 0.06 -0.01 -0.01 0.00 0.02 13 6 -0.25 0.00 -0.05 0.23 -0.09 0.09 0.07 0.00 0.00 14 6 -0.27 0.00 -0.05 0.14 -0.09 0.05 -0.19 0.00 -0.10 15 6 -0.27 0.00 -0.05 -0.14 -0.09 -0.05 -0.19 0.00 -0.10 16 6 -0.25 0.00 -0.05 -0.23 -0.09 -0.09 0.07 0.00 0.00 17 1 -0.24 0.00 -0.04 0.44 -0.09 0.16 0.14 0.00 0.02 18 1 -0.28 0.00 -0.06 0.26 -0.09 0.10 -0.37 0.00 -0.17 19 1 -0.28 0.00 -0.06 -0.26 -0.09 -0.10 -0.37 0.00 -0.17 20 1 -0.24 0.00 -0.04 -0.44 -0.09 -0.16 0.14 0.00 0.02 21 6 -0.22 0.00 -0.04 0.00 -0.09 0.00 0.25 0.00 0.07 22 1 -0.18 0.00 -0.06 0.00 -0.28 0.00 0.44 0.00 -0.05 23 1 -0.21 0.00 0.01 0.00 0.10 0.00 0.31 0.00 0.28 7 8 9 A A A Frequencies -- 104.8191 247.7250 344.2602 Red. masses -- 9.2101 5.2923 3.4532 Frc consts -- 0.0596 0.1914 0.2411 IR Inten -- 19.7014 0.0001 0.0036 Atom AN X Y Z X Y Z X Y Z 1 6 -0.24 0.00 -0.08 -0.23 0.00 -0.08 0.22 0.00 0.07 2 1 -0.29 0.00 -0.09 -0.39 0.00 -0.13 0.41 -0.01 0.13 3 6 -0.24 0.00 -0.08 0.23 0.00 0.08 -0.22 0.00 -0.07 4 1 -0.29 0.00 -0.09 0.39 0.00 0.13 -0.41 -0.01 -0.13 5 6 -0.01 0.00 0.00 0.18 0.00 0.06 0.00 0.00 0.01 6 6 -0.25 0.00 -0.08 0.22 0.00 0.07 0.23 0.00 0.08 7 1 -0.30 0.00 -0.10 0.36 0.01 0.12 0.43 0.01 0.15 8 6 -0.25 0.00 -0.08 -0.22 0.00 -0.07 -0.23 0.00 -0.08 9 1 -0.30 0.00 -0.10 -0.36 0.01 -0.12 -0.43 0.01 -0.15 10 6 -0.01 0.00 0.00 -0.18 0.00 -0.06 0.00 0.00 -0.01 11 8 0.40 0.01 0.13 -0.18 -0.01 -0.06 0.00 0.00 -0.01 12 8 0.40 -0.01 0.13 0.18 -0.01 0.06 0.00 0.00 0.01 13 6 0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.01 0.00 -0.01 18 1 -0.01 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 19 1 -0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.02 0.00 0.01 0.01 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 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 349.0528 411.6897 454.2598 Red. masses -- 1.5362 10.6366 11.1851 Frc consts -- 0.1103 1.0622 1.3599 IR Inten -- 12.6539 22.3220 0.9605 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 -0.03 0.23 0.06 -0.03 -0.17 2 1 0.00 0.00 0.00 -0.07 0.00 0.26 0.04 0.22 0.00 3 6 0.00 0.00 0.00 -0.07 0.03 0.23 0.06 0.03 -0.17 4 1 0.00 0.00 0.00 -0.07 0.00 0.26 0.04 -0.22 0.00 5 6 0.00 0.00 0.00 -0.03 0.00 0.10 -0.01 0.39 0.00 6 6 0.00 0.00 0.00 -0.08 -0.03 0.23 -0.05 0.03 0.17 7 1 0.00 0.00 0.00 -0.10 0.00 0.25 0.03 -0.22 0.02 8 6 0.00 0.00 0.00 -0.08 0.03 0.23 -0.05 -0.03 0.17 9 1 0.00 0.00 0.00 -0.10 0.00 0.25 0.03 0.22 0.02 10 6 0.00 0.00 0.00 -0.03 0.00 0.10 -0.01 -0.39 0.00 11 8 0.00 0.00 0.00 0.15 0.00 -0.45 -0.01 0.42 0.00 12 8 0.00 0.00 0.00 0.15 0.00 -0.45 -0.01 -0.42 0.00 13 6 -0.12 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.06 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.06 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.12 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.17 0.00 -0.06 -0.01 0.00 -0.01 0.01 0.00 0.00 18 1 0.16 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.16 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.17 0.00 -0.06 -0.01 0.00 -0.01 0.01 0.00 0.00 21 6 0.06 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.58 0.00 -0.28 0.03 0.00 -0.01 0.00 0.00 0.00 23 1 0.23 0.00 0.60 0.01 0.00 0.03 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 455.0735 515.3891 523.1961 Red. masses -- 4.9569 1.9565 2.4124 Frc consts -- 0.6048 0.3062 0.3891 IR Inten -- 0.0039 0.1767 0.1944 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 -0.20 -0.02 0.00 -0.01 0.00 0.00 0.00 2 1 0.10 -0.20 -0.34 -0.45 0.01 -0.15 0.00 0.00 0.00 3 6 -0.06 0.03 0.20 -0.02 0.00 -0.01 0.00 0.00 0.00 4 1 -0.10 -0.20 0.34 -0.45 -0.01 -0.15 0.00 0.00 0.00 5 6 -0.07 0.00 0.21 0.18 0.01 0.06 0.00 0.00 0.00 6 6 -0.07 -0.03 0.19 -0.02 0.00 0.00 0.00 0.00 0.00 7 1 -0.13 0.20 0.33 -0.46 -0.01 -0.15 0.00 0.00 0.00 8 6 0.07 -0.03 -0.19 -0.02 0.00 0.00 0.00 0.00 0.00 9 1 0.13 0.20 -0.33 -0.46 0.01 -0.15 0.00 0.00 0.00 10 6 0.07 0.00 -0.21 0.18 -0.01 0.06 0.00 0.00 0.00 11 8 0.06 0.00 -0.18 -0.05 0.00 -0.02 0.00 0.00 0.00 12 8 -0.06 0.00 0.18 -0.05 0.00 -0.02 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.00 0.06 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.18 0.00 -0.07 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.18 0.00 0.07 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 -0.06 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 -0.55 0.00 -0.20 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.55 0.00 0.20 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 -- 602.4766 690.4294 715.1555 Red. masses -- 6.6499 1.1735 1.2775 Frc consts -- 1.4221 0.3296 0.3850 IR Inten -- 0.0002 68.3951 1.0505 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.31 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.02 0.36 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.31 0.06 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.02 0.36 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 -0.31 0.07 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.36 0.04 0.01 0.00 0.00 0.00 0.00 0.00 8 6 0.02 -0.31 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.36 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 10 6 0.02 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.06 0.00 0.19 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.06 0.00 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.02 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 0.02 0.00 0.01 -0.04 0.00 -0.02 17 1 0.00 0.00 0.00 0.51 0.00 0.19 -0.62 0.00 -0.24 18 1 0.00 0.00 0.00 0.35 0.00 0.13 -0.14 0.00 -0.05 19 1 0.00 0.00 0.00 0.35 0.00 0.13 0.14 0.00 0.05 20 1 0.00 0.00 0.00 0.51 0.00 0.19 0.62 0.00 0.24 21 6 0.00 0.00 0.00 -0.09 0.00 -0.03 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.16 0.00 -0.17 0.00 -0.15 0.00 23 1 0.00 0.00 0.00 -0.01 0.00 0.24 0.00 0.15 0.00 19 20 21 A A A Frequencies -- 756.6067 762.0939 777.3606 Red. masses -- 3.9253 1.2339 7.3143 Frc consts -- 1.3239 0.4222 2.6042 IR Inten -- 0.6572 0.5959 0.3747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.17 0.04 0.07 0.00 0.02 -0.11 -0.04 0.33 2 1 -0.04 0.39 0.18 -0.47 0.00 -0.15 -0.07 -0.14 0.29 3 6 0.01 0.17 -0.04 0.07 0.00 0.02 -0.11 0.04 0.33 4 1 0.04 0.39 -0.18 -0.47 0.00 -0.15 -0.07 0.14 0.29 5 6 0.01 -0.16 0.00 0.00 0.00 0.00 0.00 0.12 0.00 6 6 -0.02 0.17 0.03 -0.07 0.00 -0.02 0.11 0.04 -0.33 7 1 -0.07 0.40 0.17 0.48 0.00 0.15 0.07 0.14 -0.29 8 6 0.02 0.17 -0.03 -0.07 0.00 -0.02 0.11 -0.04 -0.33 9 1 0.07 0.40 -0.17 0.48 0.00 0.15 0.07 -0.14 -0.29 10 6 -0.01 -0.16 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 11 8 0.00 -0.19 0.00 0.00 0.00 0.00 0.00 0.14 0.00 12 8 0.00 -0.19 0.00 0.00 0.00 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 22 23 24 A A A Frequencies -- 797.7838 812.3848 814.2026 Red. masses -- 6.8606 5.0802 5.6537 Frc consts -- 2.5727 1.9754 2.2082 IR Inten -- 0.1405 1.4995 3.6911 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.33 -0.02 0.09 -0.01 0.00 0.00 -0.01 0.00 0.00 3 6 -0.17 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.33 -0.02 -0.09 -0.01 0.00 0.00 0.01 0.00 0.00 5 6 0.42 0.01 0.14 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 -0.16 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.32 -0.02 -0.12 0.01 0.01 0.00 0.01 0.00 0.00 8 6 0.16 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.32 -0.02 0.12 0.01 -0.01 0.00 -0.01 0.00 0.00 10 6 -0.42 0.01 -0.14 0.00 0.00 0.00 0.01 0.00 0.00 11 8 -0.09 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.09 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.02 0.31 0.03 -0.06 0.14 0.16 14 6 0.00 -0.01 0.00 -0.06 0.04 0.15 -0.10 -0.24 0.27 15 6 0.00 -0.01 0.00 -0.06 -0.04 0.15 0.10 -0.24 -0.27 16 6 0.00 0.00 0.00 -0.02 -0.31 0.03 0.06 0.14 -0.16 17 1 0.02 0.00 0.01 -0.07 0.24 0.25 0.09 0.26 -0.21 18 1 0.00 0.00 0.01 0.05 -0.29 -0.06 -0.12 -0.12 0.35 19 1 0.00 0.00 -0.01 0.05 0.29 -0.06 0.12 -0.12 -0.35 20 1 -0.02 0.00 -0.01 -0.07 -0.24 0.25 -0.09 0.26 0.21 21 6 0.00 0.00 0.00 0.13 0.00 -0.33 0.00 0.20 0.00 22 1 0.00 0.01 0.00 0.09 0.00 -0.31 0.00 -0.12 0.00 23 1 0.00 -0.01 0.00 0.14 0.00 -0.28 0.00 -0.12 0.00 25 26 27 A A A Frequencies -- 904.2282 930.7019 932.1820 Red. masses -- 2.0326 1.9558 2.1372 Frc consts -- 0.9792 0.9982 1.0942 IR Inten -- 82.2319 22.7594 9.1230 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.46 0.00 0.15 0.01 0.00 0.00 0.01 0.00 0.00 3 6 -0.09 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.46 0.00 0.15 0.01 0.00 0.00 0.01 0.00 0.00 5 6 0.15 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.09 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.44 0.00 0.14 0.00 0.00 0.00 -0.01 0.00 0.00 8 6 -0.09 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.44 0.00 0.14 0.00 0.00 0.00 -0.01 0.00 0.00 10 6 0.15 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.12 0.06 0.02 0.03 -0.13 0.08 14 6 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 0.05 0.00 15 6 0.00 0.00 0.00 0.01 0.02 0.01 0.00 -0.05 0.00 16 6 0.00 0.00 0.00 0.12 -0.06 0.02 0.03 0.13 0.08 17 1 -0.02 0.00 0.00 -0.13 0.11 -0.24 -0.25 -0.26 0.38 18 1 0.01 -0.01 0.00 -0.31 -0.10 -0.17 -0.19 0.23 0.07 19 1 0.01 0.01 0.00 -0.31 0.10 -0.17 -0.19 -0.23 0.07 20 1 -0.02 0.00 0.00 -0.13 -0.11 -0.24 -0.25 0.26 0.38 21 6 0.01 0.00 0.00 -0.22 0.00 0.00 -0.02 0.00 -0.22 22 1 0.00 0.00 0.01 0.29 0.00 -0.29 0.21 0.00 -0.34 23 1 0.00 0.00 -0.02 -0.05 0.00 0.55 0.06 0.00 0.05 28 29 30 A A A Frequencies -- 951.2323 951.6121 956.3588 Red. masses -- 1.2665 3.6999 1.3330 Frc consts -- 0.6752 1.9741 0.7183 IR Inten -- 0.1115 16.1085 0.3991 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 -0.07 0.22 0.00 0.00 0.00 2 1 0.01 0.00 0.00 -0.13 0.18 0.37 0.01 0.00 0.01 3 6 0.00 0.00 0.00 0.07 -0.07 -0.22 0.00 0.00 0.00 4 1 0.01 0.00 0.00 0.13 0.18 -0.37 -0.01 0.00 -0.01 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 -0.08 -0.07 0.22 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.10 0.18 0.38 0.00 0.00 0.01 8 6 0.00 0.00 0.00 0.08 -0.07 -0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.10 0.18 -0.38 0.00 0.00 -0.01 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 -0.07 0.00 -0.02 0.00 -0.01 0.00 0.05 0.00 0.02 14 6 0.08 0.00 0.03 0.00 0.00 0.00 -0.10 0.00 -0.04 15 6 0.08 0.00 0.03 0.00 0.00 0.00 0.10 0.00 0.04 16 6 -0.07 0.00 -0.02 0.00 -0.01 0.00 -0.05 0.00 -0.02 17 1 0.43 0.00 0.17 0.00 -0.01 0.01 -0.26 0.00 -0.10 18 1 -0.49 0.01 -0.18 -0.02 0.01 0.00 0.60 0.00 0.22 19 1 -0.49 -0.01 -0.18 0.02 0.01 0.00 -0.60 0.00 -0.22 20 1 0.43 0.00 0.17 0.00 -0.01 -0.01 0.26 0.00 0.10 21 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 1 -0.01 0.00 -0.01 0.00 0.04 0.00 0.00 -0.05 0.00 23 1 -0.01 0.00 0.00 0.00 0.03 0.00 0.00 0.04 0.00 31 32 33 A A A Frequencies -- 978.2569 1012.5611 1024.0517 Red. masses -- 1.6268 1.2725 2.5864 Frc consts -- 0.9173 0.7687 1.5981 IR Inten -- 7.8868 0.0145 0.6221 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.06 0.00 0.02 0.00 0.00 0.00 2 1 0.00 0.00 0.01 -0.37 0.00 -0.12 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 -0.06 0.00 -0.02 0.00 0.00 0.00 4 1 0.00 0.00 -0.01 0.37 0.00 0.12 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 -0.01 0.00 0.00 0.09 0.00 0.03 0.00 0.00 0.00 7 1 0.03 0.01 0.02 -0.55 0.00 -0.18 0.01 0.00 0.00 8 6 0.01 0.00 0.00 -0.09 0.00 -0.03 0.00 0.00 0.00 9 1 -0.03 0.01 -0.02 0.55 0.00 0.18 0.01 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 0.01 0.13 -0.03 0.00 0.00 0.00 0.00 0.11 0.00 14 6 0.01 0.00 -0.03 0.00 0.00 0.00 0.02 0.22 -0.07 15 6 -0.01 0.00 0.03 0.00 0.00 0.00 0.02 -0.22 -0.07 16 6 -0.01 0.13 0.03 0.00 0.00 0.00 0.00 -0.11 0.00 17 1 0.06 0.17 -0.15 -0.01 0.01 0.00 -0.04 0.10 0.07 18 1 0.05 -0.18 -0.15 0.01 -0.01 0.00 -0.05 0.61 0.17 19 1 -0.05 -0.18 0.15 -0.01 -0.01 0.00 -0.05 -0.61 0.17 20 1 -0.06 0.17 0.15 0.01 0.01 0.00 -0.04 -0.10 0.07 21 6 0.00 -0.14 0.00 0.00 -0.01 0.00 -0.03 0.00 0.08 22 1 0.00 -0.60 0.00 0.00 -0.01 0.00 -0.05 0.00 0.10 23 1 0.00 -0.59 0.00 0.00 -0.03 0.00 -0.03 0.00 0.10 34 35 36 A A A Frequencies -- 1025.3016 1089.0967 1124.6880 Red. masses -- 1.2501 1.4400 1.1230 Frc consts -- 0.7743 1.0064 0.8369 IR Inten -- 0.0659 40.0120 0.8603 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.02 0.02 0.03 -0.06 0.00 0.00 0.00 2 1 -0.55 0.00 -0.19 -0.06 0.45 0.19 0.00 0.00 0.00 3 6 -0.08 0.00 -0.02 0.02 -0.03 -0.06 0.00 0.00 0.00 4 1 0.55 0.00 0.19 -0.06 -0.45 0.19 0.00 0.00 0.00 5 6 0.01 0.00 0.00 -0.03 0.00 0.10 0.00 0.00 0.00 6 6 -0.05 0.00 -0.02 0.02 0.03 -0.06 0.00 0.00 0.00 7 1 0.38 0.00 0.12 -0.07 0.45 0.19 0.00 0.00 0.00 8 6 0.05 0.00 0.02 0.02 -0.03 -0.06 0.00 0.00 0.00 9 1 -0.38 0.00 -0.12 -0.07 -0.45 0.19 0.00 0.00 0.00 10 6 -0.01 0.00 0.00 -0.03 0.00 0.10 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.05 0.04 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.05 -0.04 17 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.18 -0.10 0.49 18 1 0.00 0.01 0.00 0.00 0.00 0.00 0.09 -0.36 -0.23 19 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.09 -0.36 0.23 20 1 0.00 0.00 0.00 0.00 0.00 0.01 0.18 -0.10 -0.49 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 0.06 0.00 23 1 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.18 0.00 37 38 39 A A A Frequencies -- 1134.5484 1140.6387 1174.2293 Red. masses -- 1.1245 1.2382 1.0723 Frc consts -- 0.8528 0.9491 0.8711 IR Inten -- 0.1904 1.0511 0.7377 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 -0.08 0.43 0.24 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 -0.08 -0.43 0.24 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 -0.01 7 1 -0.01 0.00 0.00 0.00 0.02 0.01 0.08 -0.43 -0.24 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 9 1 0.01 0.00 0.00 0.00 -0.02 0.01 0.08 0.43 -0.24 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 0.00 -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 0.00 0.02 -0.01 0.00 0.00 0.00 17 1 0.10 0.01 -0.01 0.17 0.12 -0.45 0.00 0.00 -0.01 18 1 0.07 0.03 0.05 -0.12 0.34 0.32 0.00 0.01 0.01 19 1 -0.07 0.03 -0.05 -0.12 -0.34 0.32 0.00 -0.01 0.01 20 1 -0.10 0.01 0.01 0.17 -0.12 -0.45 0.00 0.00 -0.01 21 6 0.00 0.00 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 -0.08 0.00 0.00 0.00 23 1 0.00 0.69 0.00 0.03 0.00 -0.09 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1242.0940 1284.0971 1327.1981 Red. masses -- 2.1185 1.6447 2.8117 Frc consts -- 1.9257 1.5978 2.9180 IR Inten -- 0.0025 1.7796 67.3630 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.05 0.00 0.00 0.00 0.02 -0.01 -0.08 2 1 -0.09 0.36 0.29 0.00 0.00 0.00 0.09 -0.35 -0.28 3 6 0.02 -0.03 -0.05 0.00 0.00 0.00 0.02 0.01 -0.08 4 1 0.09 0.36 -0.29 0.00 0.00 0.00 0.09 0.35 -0.28 5 6 -0.06 0.00 0.20 0.00 0.00 0.00 -0.08 0.00 0.25 6 6 0.01 0.03 -0.05 0.00 0.00 0.00 0.03 -0.01 -0.08 7 1 0.10 -0.37 -0.29 0.00 0.00 0.00 0.09 -0.35 -0.28 8 6 -0.01 0.03 0.05 0.00 0.00 0.00 0.03 0.01 -0.08 9 1 -0.10 -0.37 0.29 0.00 0.00 0.00 0.09 0.35 -0.28 10 6 0.06 0.00 -0.20 0.00 0.00 0.00 -0.08 0.00 0.25 11 8 0.01 0.00 -0.03 0.00 0.00 0.00 0.01 0.00 -0.03 12 8 -0.01 0.00 0.03 0.00 0.00 0.00 0.01 0.00 -0.03 13 6 0.00 0.00 0.00 0.00 -0.05 -0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.02 -0.02 -0.05 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.02 -0.02 0.05 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 -0.05 0.01 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.10 -0.15 0.27 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.02 0.16 0.07 -0.01 0.01 0.00 19 1 0.00 0.00 0.00 0.02 0.16 -0.07 -0.01 -0.01 0.00 20 1 0.00 0.00 0.00 0.10 -0.15 -0.27 0.00 0.00 0.00 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 -0.01 0.00 0.01 23 1 0.00 0.00 0.00 0.00 -0.56 0.00 0.01 0.00 0.02 43 44 45 A A A Frequencies -- 1332.0295 1396.0019 1407.3774 Red. masses -- 1.6877 1.5374 2.3583 Frc consts -- 1.7643 1.7653 2.7521 IR Inten -- 1.3277 4.3107 0.0031 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.06 -0.08 -0.04 0.06 0.13 2 1 0.00 0.00 0.00 -0.07 0.44 0.22 0.05 -0.43 -0.16 3 6 0.00 0.00 0.00 -0.03 -0.06 0.08 0.04 0.06 -0.13 4 1 0.00 0.00 0.00 0.07 0.44 -0.22 -0.05 -0.43 0.16 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.11 6 6 0.00 0.00 0.00 0.03 -0.06 -0.08 0.04 -0.06 -0.13 7 1 0.00 0.00 0.00 -0.07 0.43 0.21 -0.06 0.44 0.17 8 6 0.00 0.00 0.00 -0.03 -0.06 0.08 -0.04 -0.06 0.13 9 1 0.00 0.00 0.00 0.07 0.43 -0.21 0.06 0.44 -0.17 10 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 -0.11 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 0.10 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 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.13 0.06 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.12 -0.43 -0.33 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.12 -0.43 0.33 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.13 0.06 0.36 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 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1419.9574 1445.9609 1566.5537 Red. masses -- 1.8191 1.1617 5.6506 Frc consts -- 2.1610 1.4310 8.1702 IR Inten -- 13.8393 11.3037 16.5063 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 -0.02 -0.08 0.05 0.01 0.02 -0.03 -0.12 0.07 0.32 14 6 -0.01 0.16 0.03 0.00 -0.03 0.01 0.09 -0.14 -0.25 15 6 -0.01 -0.16 0.03 0.00 0.03 0.01 0.09 0.14 -0.25 16 6 -0.02 0.08 0.05 0.01 -0.02 -0.03 -0.12 -0.07 0.32 17 1 0.15 0.07 -0.40 -0.05 -0.03 0.12 0.10 0.31 -0.26 18 1 0.11 -0.32 -0.29 -0.02 0.06 0.07 0.03 0.18 -0.08 19 1 0.11 0.32 -0.29 -0.02 -0.06 0.07 0.03 -0.18 -0.08 20 1 0.15 -0.07 -0.40 -0.05 0.03 0.12 0.10 -0.31 -0.26 21 6 0.01 0.00 -0.01 -0.04 0.00 0.09 0.02 0.00 -0.05 22 1 0.23 0.00 -0.16 0.60 0.00 -0.32 0.21 0.00 -0.17 23 1 -0.05 0.00 -0.28 -0.22 0.00 -0.65 -0.03 0.00 -0.26 49 50 51 A A A Frequencies -- 1654.4487 1656.9026 1690.6392 Red. masses -- 5.1244 7.5653 8.2861 Frc consts -- 8.2641 12.2368 13.9540 IR Inten -- 2.0560 14.7844 0.3553 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.37 0.04 -0.01 0.38 0.04 2 1 0.00 0.00 0.00 0.09 -0.08 -0.28 0.09 -0.07 -0.29 3 6 0.00 0.00 0.00 -0.01 -0.37 0.04 -0.01 -0.38 0.04 4 1 0.00 0.00 0.00 0.09 0.08 -0.28 0.09 0.07 -0.29 5 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.16 0.00 6 6 0.00 0.00 0.00 -0.02 0.40 0.05 0.01 -0.34 -0.03 7 1 0.00 0.00 0.00 0.10 -0.09 -0.30 -0.09 0.06 0.26 8 6 0.00 0.00 0.00 -0.02 -0.40 0.05 0.01 0.34 -0.03 9 1 0.00 0.00 0.00 0.10 0.09 -0.30 -0.09 -0.06 0.26 10 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.16 0.00 11 8 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 0.18 0.00 12 8 0.00 0.00 0.00 0.01 0.01 -0.02 0.00 -0.18 0.00 13 6 -0.10 0.05 0.27 0.00 0.00 0.01 0.00 0.00 0.00 14 6 0.10 -0.12 -0.28 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.10 -0.12 0.28 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.10 0.05 -0.27 0.00 0.00 0.01 0.00 0.00 0.00 17 1 0.05 0.24 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.45 0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.45 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.05 0.24 0.14 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.18 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 23 1 0.00 0.17 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 52 53 54 A A A Frequencies -- 1756.2874 1756.7083 3030.7980 Red. masses -- 9.2336 10.9355 1.0624 Frc consts -- 16.7807 19.8834 5.7499 IR Inten -- 6.3350 309.0581 10.2078 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.18 0.02 0.00 -0.05 -0.01 0.00 0.00 0.00 2 1 0.06 -0.18 -0.20 -0.04 0.18 0.12 0.00 0.00 0.00 3 6 -0.01 -0.18 0.02 0.00 -0.05 0.01 0.00 0.00 0.00 4 1 0.06 0.18 -0.20 0.04 0.17 -0.12 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 -0.18 -0.02 0.00 -0.05 -0.01 0.00 0.00 0.00 7 1 -0.07 0.18 0.19 -0.04 0.18 0.11 0.00 0.00 0.00 8 6 0.01 0.18 -0.02 0.00 -0.05 0.01 0.00 0.00 0.00 9 1 -0.07 -0.18 0.19 0.04 0.18 -0.12 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 0.01 -0.27 0.00 0.01 -0.34 0.00 0.00 0.00 0.00 12 8 0.01 0.27 0.00 -0.01 -0.34 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.01 0.00 0.00 0.00 17 1 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 -0.02 -0.01 18 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 19 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 20 1 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.02 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.06 22 1 0.01 0.00 0.00 0.00 0.00 0.00 0.30 0.00 0.45 23 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.81 0.00 0.21 55 56 57 A A A Frequencies -- 3057.1908 3200.1896 3201.2093 Red. masses -- 1.0971 1.0872 1.0872 Frc consts -- 6.0412 6.5598 6.5641 IR Inten -- 11.9736 2.5998 1.0655 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.03 -0.05 0.00 0.01 -0.01 2 1 0.00 0.00 0.00 -0.18 -0.37 0.55 -0.04 -0.07 0.11 3 6 0.00 0.00 0.00 -0.02 0.03 0.05 0.00 0.01 0.01 4 1 0.00 0.00 0.00 0.18 -0.37 -0.55 0.04 -0.07 -0.11 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 0.01 -0.01 -0.02 -0.03 0.05 7 1 0.00 0.00 0.00 -0.03 -0.07 0.11 0.18 0.37 -0.56 8 6 0.00 0.00 0.00 0.00 0.01 0.01 0.02 -0.03 -0.05 9 1 0.00 0.00 0.00 0.03 -0.07 -0.11 -0.18 0.37 0.56 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 0.00 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 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 20 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 21 6 0.08 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.43 0.00 -0.72 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.51 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3213.5580 3217.1530 3219.9693 Red. masses -- 1.0867 1.0986 1.0989 Frc consts -- 6.6121 6.6992 6.7131 IR Inten -- 3.0933 7.8352 0.2100 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.03 -0.04 -0.01 -0.02 0.03 2 1 0.00 -0.01 0.01 -0.16 -0.31 0.47 0.10 0.21 -0.31 3 6 0.00 0.00 0.00 0.01 -0.03 -0.04 -0.01 0.02 0.03 4 1 0.00 -0.01 -0.01 -0.16 0.31 0.47 0.10 -0.21 -0.31 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 0.01 0.02 -0.03 0.01 0.03 -0.04 7 1 0.00 0.00 0.00 -0.10 -0.21 0.31 -0.15 -0.32 0.47 8 6 0.00 0.00 0.00 0.01 -0.02 -0.03 0.01 -0.03 -0.04 9 1 0.00 0.00 0.00 -0.10 0.21 0.31 -0.15 0.32 0.47 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 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.02 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.02 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.03 0.26 0.08 0.00 -0.02 0.00 0.00 0.00 0.00 18 1 -0.18 -0.37 0.50 0.01 0.02 -0.02 0.00 0.00 0.00 19 1 0.18 -0.37 -0.50 0.01 -0.02 -0.02 0.00 0.00 0.00 20 1 0.03 0.26 -0.08 0.00 0.02 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3223.9996 3242.5127 3247.9906 Red. masses -- 1.0890 1.0991 1.1052 Frc consts -- 6.6692 6.8083 6.8692 IR Inten -- 10.7840 12.8658 2.4186 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 -0.01 -0.02 0.02 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 -0.01 0.02 0.02 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 0.00 0.00 7 1 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.01 0.02 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 -0.03 -0.01 0.01 -0.05 -0.02 0.01 -0.05 -0.02 14 6 0.01 0.03 -0.04 -0.01 -0.01 0.02 -0.01 -0.02 0.03 15 6 0.01 -0.03 -0.04 0.01 -0.01 -0.02 -0.01 0.02 0.03 16 6 0.00 0.03 -0.01 -0.01 -0.05 0.02 0.01 0.05 -0.02 17 1 -0.04 0.38 0.11 -0.07 0.62 0.18 -0.06 0.55 0.16 18 1 -0.16 -0.33 0.44 0.08 0.15 -0.21 0.11 0.23 -0.31 19 1 -0.16 0.33 0.44 -0.08 0.15 0.21 0.11 -0.23 -0.31 20 1 -0.04 -0.38 0.11 0.07 0.62 -0.18 -0.06 -0.55 0.16 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 0.01 0.00 0.02 23 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 -- 1822.605442566.781643362.32136 X 0.99980 0.00000 -0.02019 Y 0.00000 1.00000 0.00000 Z 0.02019 0.00000 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04752 0.03374 0.02576 Rotational constants (GHZ): 0.99020 0.70311 0.53675 Zero-point vibrational energy 469693.6 (Joules/Mol) 112.25947 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.50 49.10 59.77 67.67 90.12 (Kelvin) 99.43 150.81 356.42 495.31 502.21 592.33 653.58 654.75 741.53 752.76 866.83 993.37 1028.95 1088.59 1096.48 1118.45 1147.83 1168.84 1171.45 1300.98 1339.07 1341.20 1368.61 1369.16 1375.99 1407.49 1456.85 1473.38 1475.18 1566.97 1618.17 1632.36 1641.12 1689.45 1787.09 1847.53 1909.54 1916.49 2008.53 2024.90 2043.00 2080.41 2253.92 2380.38 2383.91 2432.45 2526.90 2527.51 4360.64 4398.61 4604.35 4605.82 4623.59 4628.76 4632.81 4638.61 4665.25 4673.13 Zero-point correction= 0.178897 (Hartree/Particle) Thermal correction to Energy= 0.191483 Thermal correction to Enthalpy= 0.192427 Thermal correction to Gibbs Free Energy= 0.136010 Sum of electronic and zero-point Energies= -575.375935 Sum of electronic and thermal Energies= -575.363349 Sum of electronic and thermal Enthalpies= -575.362404 Sum of electronic and thermal Free Energies= -575.418822 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.157 44.673 118.741 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.370 Rotational 0.889 2.981 31.132 Vibrational 118.380 38.712 46.239 Vibration 1 0.593 1.986 6.874 Vibration 2 0.594 1.983 5.574 Vibration 3 0.594 1.981 5.184 Vibration 4 0.595 1.979 4.939 Vibration 5 0.597 1.972 4.372 Vibration 6 0.598 1.969 4.179 Vibration 7 0.605 1.945 3.363 Vibration 8 0.661 1.767 1.747 Vibration 9 0.723 1.587 1.192 Vibration 10 0.726 1.577 1.170 Vibration 11 0.776 1.445 0.921 Vibration 12 0.813 1.351 0.783 Vibration 13 0.813 1.350 0.781 Vibration 14 0.870 1.216 0.621 Vibration 15 0.878 1.199 0.603 Vibration 16 0.961 1.027 0.445 Q Log10(Q) Ln(Q) Total Bot 0.275419D-62 -62.560006 -144.049736 Total V=0 0.532920D+20 19.726662 45.422317 Vib (Bot) 0.214909D-76 -76.667746 -176.534010 Vib (Bot) 1 0.116864D+02 1.067681 2.458426 Vib (Bot) 2 0.606575D+01 0.782885 1.802659 Vib (Bot) 3 0.497973D+01 0.697206 1.605375 Vib (Bot) 4 0.439681D+01 0.643138 1.480880 Vib (Bot) 5 0.329565D+01 0.517941 1.192603 Vib (Bot) 6 0.298482D+01 0.474918 1.093538 Vib (Bot) 7 0.195606D+01 0.291381 0.670931 Vib (Bot) 8 0.788702D+00 -0.103087 -0.237366 Vib (Bot) 9 0.537916D+00 -0.269286 -0.620054 Vib (Bot) 10 0.528897D+00 -0.276629 -0.636962 Vib (Bot) 11 0.429203D+00 -0.367338 -0.845826 Vib (Bot) 12 0.376201D+00 -0.424580 -0.977631 Vib (Bot) 13 0.375278D+00 -0.425646 -0.980087 Vib (Bot) 14 0.314510D+00 -0.502365 -1.156738 Vib (Bot) 15 0.307610D+00 -0.512000 -1.178923 Vib (Bot) 16 0.247212D+00 -0.606931 -1.397510 Vib (V=0) 0.415835D+06 5.618921 12.938044 Vib (V=0) 1 0.121971D+02 1.086256 2.501198 Vib (V=0) 2 0.658633D+01 0.818643 1.884996 Vib (V=0) 3 0.550477D+01 0.740739 1.705615 Vib (V=0) 4 0.492515D+01 0.692420 1.594355 Vib (V=0) 5 0.383336D+01 0.583580 1.343742 Vib (V=0) 6 0.352641D+01 0.547332 1.260279 Vib (V=0) 7 0.251895D+01 0.401220 0.923842 Vib (V=0) 8 0.143384D+01 0.156500 0.360354 Vib (V=0) 9 0.123441D+01 0.091458 0.210590 Vib (V=0) 10 0.122783D+01 0.089137 0.205246 Vib (V=0) 11 0.115895D+01 0.064065 0.147514 Vib (V=0) 12 0.112572D+01 0.051431 0.118424 Vib (V=0) 13 0.112517D+01 0.051217 0.117932 Vib (V=0) 14 0.109069D+01 0.037702 0.086812 Vib (V=0) 15 0.108705D+01 0.036248 0.083465 Vib (V=0) 16 0.105778D+01 0.024394 0.056168 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.902680D+08 7.955534 18.318294 Rotational 0.141973D+07 6.152207 14.165980 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001004 -0.000001725 -0.000001477 2 1 -0.000000914 0.000000123 -0.000000644 3 6 0.000000076 0.000001752 -0.000002070 4 1 -0.000001018 -0.000000076 -0.000000749 5 6 0.000000547 -0.000000126 0.000003252 6 6 0.000000957 -0.000003671 -0.000003062 7 1 0.000002043 0.000002991 -0.000000560 8 6 0.000001712 0.000003679 -0.000002770 9 1 0.000002165 -0.000002990 -0.000000423 10 6 -0.000002092 -0.000000570 0.000001605 11 8 0.000000091 0.000001849 -0.000000715 12 8 0.000000963 -0.000001267 -0.000000124 13 6 0.000001100 0.000001752 -0.000007333 14 6 -0.000002228 -0.000000683 0.000003205 15 6 -0.000005089 0.000000589 0.000001163 16 6 0.000002764 -0.000001725 -0.000006011 17 1 -0.000000409 0.000000129 0.000002109 18 1 0.000000411 0.000000238 -0.000000635 19 1 0.000000262 -0.000000210 -0.000000737 20 1 -0.000000178 -0.000000080 0.000002295 21 6 0.000004734 -0.000000028 0.000015474 22 1 -0.000007778 0.000000265 0.000001998 23 1 0.000000878 -0.000000216 -0.000003788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015474 RMS 0.000002991 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003183 RMS 0.000001103 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 --- 0.00029 0.00031 0.00103 0.00194 0.00553 Eigenvalues --- 0.00655 0.00674 0.00884 0.01064 0.01380 Eigenvalues --- 0.01416 0.01660 0.01679 0.01854 0.02036 Eigenvalues --- 0.02102 0.02273 0.03034 0.03105 0.03525 Eigenvalues --- 0.03648 0.04072 0.04995 0.05565 0.06672 Eigenvalues --- 0.06733 0.08436 0.09760 0.09983 0.10278 Eigenvalues --- 0.11065 0.11255 0.11280 0.12672 0.15308 Eigenvalues --- 0.17353 0.19416 0.19725 0.20465 0.23114 Eigenvalues --- 0.24050 0.24755 0.27612 0.28900 0.30349 Eigenvalues --- 0.30994 0.32217 0.32848 0.33234 0.33393 Eigenvalues --- 0.33624 0.36279 0.36397 0.36662 0.36785 Eigenvalues --- 0.37061 0.37061 0.42320 0.50209 0.56286 Eigenvalues --- 0.58213 0.82198 0.82611 Angle between quadratic step and forces= 75.86 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036966 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05337 0.00000 0.00000 0.00000 0.00000 2.05337 R2 2.53816 0.00000 0.00000 0.00000 0.00000 2.53815 R3 2.80902 0.00000 0.00000 -0.00001 -0.00001 2.80901 R4 2.05337 0.00000 0.00000 0.00000 0.00000 2.05337 R5 2.80902 0.00000 0.00000 0.00000 0.00000 2.80901 R6 2.80719 0.00000 0.00000 0.00001 0.00001 2.80720 R7 2.31542 0.00000 0.00000 0.00000 0.00000 2.31541 R8 2.05303 0.00000 0.00000 0.00000 0.00000 2.05303 R9 2.53946 0.00000 0.00000 0.00000 0.00000 2.53946 R10 6.16308 0.00000 0.00000 -0.00291 -0.00291 6.16017 R11 5.95808 0.00000 0.00000 -0.00258 -0.00258 5.95550 R12 2.05303 0.00000 0.00000 0.00000 0.00000 2.05303 R13 2.80719 0.00000 0.00000 0.00001 0.00001 2.80720 R14 6.16307 0.00000 0.00000 -0.00290 -0.00290 6.16017 R15 5.95806 0.00000 0.00000 -0.00255 -0.00255 5.95551 R16 2.31542 0.00000 0.00000 0.00000 0.00000 2.31541 R17 2.55261 0.00000 0.00000 0.00001 0.00001 2.55262 R18 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R19 2.84699 0.00000 0.00000 -0.00001 -0.00001 2.84698 R20 2.77422 0.00000 0.00000 0.00000 0.00000 2.77422 R21 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 R22 2.55261 0.00000 0.00000 0.00001 0.00001 2.55262 R23 2.05051 0.00000 0.00000 0.00000 0.00000 2.05050 R24 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R25 2.84699 0.00000 0.00000 -0.00001 -0.00001 2.84698 R26 2.07879 0.00000 0.00000 0.00001 0.00001 2.07880 R27 2.08096 0.00000 0.00000 -0.00001 -0.00001 2.08095 A1 2.14228 0.00000 0.00000 0.00000 0.00000 2.14228 A2 2.02143 0.00000 0.00000 0.00000 0.00000 2.02143 A3 2.11943 0.00000 0.00000 0.00000 0.00000 2.11944 A4 2.14228 0.00000 0.00000 0.00000 0.00000 2.14228 A5 2.11943 0.00000 0.00000 0.00000 0.00000 2.11944 A6 2.02143 0.00000 0.00000 0.00000 0.00000 2.02143 A7 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 A8 2.11779 0.00000 0.00000 0.00000 0.00000 2.11779 A9 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A10 2.02080 0.00000 0.00000 0.00003 0.00003 2.02083 A11 2.11956 0.00000 0.00000 0.00000 0.00000 2.11956 A12 2.09356 0.00000 0.00000 -0.00001 -0.00001 2.09355 A13 2.14275 0.00000 0.00000 -0.00003 -0.00003 2.14272 A14 2.14275 0.00000 0.00000 -0.00002 -0.00002 2.14272 A15 2.11956 0.00000 0.00000 0.00000 0.00000 2.11956 A16 2.02080 0.00000 0.00000 0.00003 0.00003 2.02083 A17 2.09355 0.00000 0.00000 0.00000 0.00000 2.09355 A18 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 A19 2.11779 0.00000 0.00000 0.00000 0.00000 2.11779 A20 2.12112 0.00000 0.00000 0.00000 0.00000 2.12112 A21 2.21389 0.00000 0.00000 -0.00001 -0.00001 2.21388 A22 1.90375 0.00000 0.00000 -0.00001 -0.00001 1.90375 A23 2.16544 0.00000 0.00000 0.00002 0.00002 2.16545 A24 1.90787 0.00000 0.00000 0.00000 0.00000 1.90787 A25 2.20271 0.00000 0.00000 -0.00001 -0.00001 2.20270 A26 2.17260 0.00000 0.00000 0.00001 0.00001 2.17261 A27 1.90787 0.00000 0.00000 0.00000 0.00000 1.90787 A28 2.17260 0.00000 0.00000 0.00001 0.00001 2.17261 A29 2.20271 0.00000 0.00000 -0.00001 -0.00001 2.20270 A30 2.21389 0.00000 0.00000 -0.00001 -0.00001 2.21388 A31 1.90375 0.00000 0.00000 -0.00001 -0.00001 1.90375 A32 2.16544 0.00000 0.00000 0.00002 0.00002 2.16545 A33 1.80136 0.00000 0.00000 0.00001 0.00001 1.80137 A34 1.96025 0.00000 0.00000 -0.00015 -0.00015 1.96010 A35 1.94906 0.00000 0.00000 0.00014 0.00014 1.94920 A36 1.96025 0.00000 0.00000 -0.00015 -0.00015 1.96010 A37 1.94906 0.00000 0.00000 0.00014 0.00014 1.94920 A38 1.84706 0.00000 0.00000 0.00001 0.00001 1.84707 A39 0.67850 0.00000 0.00000 0.00032 0.00032 0.67881 A40 1.93997 0.00000 0.00000 0.00078 0.00078 1.94075 A41 0.67850 0.00000 0.00000 0.00032 0.00032 0.67881 A42 0.82221 0.00000 0.00000 0.00036 0.00036 0.82257 A43 2.16991 0.00000 0.00000 0.00079 0.00079 2.17071 A44 1.93997 0.00000 0.00000 0.00078 0.00078 1.94075 A45 2.16991 0.00000 0.00000 0.00079 0.00079 2.17071 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13205 0.00000 0.00000 0.00000 0.00000 3.13206 D3 -3.13206 0.00000 0.00000 0.00000 0.00000 -3.13206 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14029 0.00000 0.00000 0.00002 0.00002 3.14031 D6 -0.01892 0.00000 0.00000 0.00003 0.00003 -0.01889 D7 -0.01021 0.00000 0.00000 0.00002 0.00002 -0.01019 D8 3.11376 0.00000 0.00000 0.00003 0.00003 3.11379 D9 0.01022 0.00000 0.00000 -0.00003 -0.00003 0.01019 D10 -3.11378 0.00000 0.00000 -0.00001 -0.00001 -3.11379 D11 -3.14029 0.00000 0.00000 -0.00003 -0.00003 -3.14031 D12 0.01890 0.00000 0.00000 -0.00001 -0.00001 0.01889 D13 -3.13916 0.00000 0.00000 0.00001 0.00001 -3.13916 D14 -0.01022 0.00000 0.00000 0.00003 0.00003 -0.01019 D15 1.63425 0.00000 0.00000 -0.00011 -0.00011 1.63415 D16 -0.01520 0.00000 0.00000 -0.00001 -0.00001 -0.01521 D17 3.11374 0.00000 0.00000 0.00001 0.00001 3.11376 D18 -1.52497 0.00000 0.00000 -0.00012 -0.00012 -1.52509 D19 -3.12804 0.00000 0.00000 -0.00003 -0.00003 -3.12807 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.12805 0.00000 0.00000 0.00002 0.00002 3.12807 D23 -2.51044 0.00000 0.00000 0.00002 0.00002 -2.51042 D24 -0.43504 0.00000 0.00000 0.00028 0.00028 -0.43476 D25 0.01022 0.00000 0.00000 -0.00002 -0.00002 0.01019 D26 -3.11373 0.00000 0.00000 -0.00003 -0.00003 -3.11376 D27 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D28 0.01522 0.00000 0.00000 -0.00001 -0.00001 0.01521 D29 -1.63426 0.00000 0.00000 0.00012 0.00012 -1.63414 D30 1.52498 0.00000 0.00000 0.00011 0.00011 1.52510 D31 2.51044 0.00000 0.00000 -0.00002 -0.00002 2.51042 D32 0.43504 0.00000 0.00000 -0.00029 -0.00029 0.43475 D33 -3.13756 0.00000 0.00000 -0.00002 -0.00002 -3.13757 D34 0.00063 0.00000 0.00000 -0.00001 -0.00001 0.00062 D35 -0.01109 0.00000 0.00000 0.00006 0.00006 -0.01102 D36 3.12710 0.00000 0.00000 0.00007 0.00007 3.12717 D37 0.01686 0.00000 0.00000 -0.00011 -0.00011 0.01675 D38 2.13206 0.00000 0.00000 -0.00036 -0.00036 2.13170 D39 -2.07925 0.00000 0.00000 -0.00035 -0.00035 -2.07961 D40 -3.13934 0.00000 0.00000 -0.00004 -0.00004 -3.13938 D41 -1.02414 0.00000 0.00000 -0.00029 -0.00029 -1.02443 D42 1.04773 0.00000 0.00000 -0.00028 -0.00028 1.04745 D43 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D44 3.13826 0.00000 0.00000 0.00000 0.00000 3.13826 D45 -3.13827 0.00000 0.00000 0.00001 0.00001 -3.13826 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 3.13757 0.00000 0.00000 0.00000 0.00000 3.13757 D48 0.01112 0.00000 0.00000 -0.00009 -0.00009 0.01102 D49 -0.00064 0.00000 0.00000 0.00002 0.00002 -0.00062 D50 -3.12709 0.00000 0.00000 -0.00008 -0.00008 -3.12717 D51 -0.01687 0.00000 0.00000 0.00012 0.00012 -0.01675 D52 -2.13207 0.00000 0.00000 0.00038 0.00038 -2.13170 D53 2.07924 0.00000 0.00000 0.00037 0.00037 2.07961 D54 3.13934 0.00000 0.00000 0.00003 0.00003 3.13938 D55 1.02414 0.00000 0.00000 0.00029 0.00029 1.02443 D56 -1.04773 0.00000 0.00000 0.00028 0.00028 -1.04745 D57 -1.23341 0.00000 0.00000 -0.00009 -0.00009 -1.23350 D58 -1.51578 0.00000 0.00000 -0.00044 -0.00044 -1.51622 D59 -0.78792 0.00000 0.00000 0.00026 0.00026 -0.78766 D60 -0.50556 0.00000 0.00000 0.00061 0.00061 -0.50494 D61 0.78793 0.00000 0.00000 -0.00027 -0.00027 0.78766 D62 0.50556 0.00000 0.00000 -0.00062 -0.00062 0.50494 D63 1.23341 0.00000 0.00000 0.00008 0.00008 1.23350 D64 1.51578 0.00000 0.00000 0.00043 0.00043 1.51621 D65 2.91885 0.00000 0.00000 -0.00018 -0.00018 2.91867 D66 2.63649 0.00000 0.00000 -0.00053 -0.00053 2.63595 D67 -2.91885 0.00000 0.00000 0.00017 0.00017 -2.91868 D68 -2.63648 0.00000 0.00000 0.00052 0.00052 -2.63596 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002499 0.001800 NO RMS Displacement 0.000370 0.001200 YES Predicted change in Energy=-9.560518D-09 Optimization completed on the basis of negligible forces. -- 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) 1.3431 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4865 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0866 -DE/DX = 0.0 ! ! R5 R(3,5) 1.4865 -DE/DX = 0.0 ! ! R6 R(5,6) 1.4855 -DE/DX = 0.0 ! ! R7 R(5,11) 1.2253 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0864 -DE/DX = 0.0 ! ! R9 R(6,8) 1.3438 -DE/DX = 0.0 ! ! R10 R(6,22) 3.2614 -DE/DX = 0.0 ! ! R11 R(7,22) 3.1529 -DE/DX = 0.0 ! ! R12 R(8,9) 1.0864 -DE/DX = 0.0 ! ! R13 R(8,10) 1.4855 -DE/DX = 0.0 ! ! R14 R(8,22) 3.2614 -DE/DX = 0.0 ! ! R15 R(9,22) 3.1529 -DE/DX = 0.0 ! ! R16 R(10,12) 1.2253 -DE/DX = 0.0 ! ! R17 R(13,14) 1.3508 -DE/DX = 0.0 ! ! R18 R(13,17) 1.0839 -DE/DX = 0.0 ! ! R19 R(13,21) 1.5066 -DE/DX = 0.0 ! ! R20 R(14,15) 1.4681 -DE/DX = 0.0 ! ! R21 R(14,18) 1.0851 -DE/DX = 0.0 ! ! R22 R(15,16) 1.3508 -DE/DX = 0.0 ! ! R23 R(15,19) 1.0851 -DE/DX = 0.0 ! ! R24 R(16,20) 1.0839 -DE/DX = 0.0 ! ! R25 R(16,21) 1.5066 -DE/DX = 0.0 ! ! R26 R(21,22) 1.1 -DE/DX = 0.0 ! ! R27 R(21,23) 1.1012 -DE/DX = 0.0 ! ! A1 A(2,1,3) 122.7437 -DE/DX = 0.0 ! ! A2 A(2,1,10) 115.8196 -DE/DX = 0.0 ! ! A3 A(3,1,10) 121.4347 -DE/DX = 0.0 ! ! A4 A(1,3,4) 122.7437 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.4347 -DE/DX = 0.0 ! ! A6 A(4,3,5) 115.8196 -DE/DX = 0.0 ! ! A7 A(3,5,6) 117.1207 -DE/DX = 0.0 ! ! A8 A(3,5,11) 121.3402 -DE/DX = 0.0 ! ! A9 A(6,5,11) 121.5311 -DE/DX = 0.0 ! ! A10 A(5,6,7) 115.7835 -DE/DX = 0.0 ! ! A11 A(5,6,8) 121.4419 -DE/DX = 0.0 ! ! A12 A(5,6,22) 119.952 -DE/DX = 0.0 ! ! A13 A(7,6,8) 122.7704 -DE/DX = 0.0 ! ! A14 A(6,8,9) 122.7704 -DE/DX = 0.0 ! ! A15 A(6,8,10) 121.4419 -DE/DX = 0.0 ! ! A16 A(9,8,10) 115.7835 -DE/DX = 0.0 ! ! A17 A(10,8,22) 119.9518 -DE/DX = 0.0 ! ! A18 A(1,10,8) 117.1207 -DE/DX = 0.0 ! ! A19 A(1,10,12) 121.3402 -DE/DX = 0.0 ! ! A20 A(8,10,12) 121.5311 -DE/DX = 0.0 ! ! A21 A(14,13,17) 126.8466 -DE/DX = 0.0 ! ! A22 A(14,13,21) 109.0771 -DE/DX = 0.0 ! ! A23 A(17,13,21) 124.0703 -DE/DX = 0.0 ! ! A24 A(13,14,15) 109.3128 -DE/DX = 0.0 ! ! A25 A(13,14,18) 126.2059 -DE/DX = 0.0 ! ! A26 A(15,14,18) 124.481 -DE/DX = 0.0 ! ! A27 A(14,15,16) 109.3128 -DE/DX = 0.0 ! ! A28 A(14,15,19) 124.481 -DE/DX = 0.0 ! ! A29 A(16,15,19) 126.2059 -DE/DX = 0.0 ! ! A30 A(15,16,20) 126.8466 -DE/DX = 0.0 ! ! A31 A(15,16,21) 109.0771 -DE/DX = 0.0 ! ! A32 A(20,16,21) 124.0703 -DE/DX = 0.0 ! ! A33 A(13,21,16) 103.21 -DE/DX = 0.0 ! ! A34 A(13,21,22) 112.314 -DE/DX = 0.0 ! ! A35 A(13,21,23) 111.6729 -DE/DX = 0.0 ! ! A36 A(16,21,22) 112.3139 -DE/DX = 0.0 ! ! A37 A(16,21,23) 111.673 -DE/DX = 0.0 ! ! A38 A(22,21,23) 105.8288 -DE/DX = 0.0 ! ! A39 A(6,22,9) 38.875 -DE/DX = 0.0 ! ! A40 A(6,22,21) 111.1522 -DE/DX = 0.0 ! ! A41 A(7,22,8) 38.875 -DE/DX = 0.0 ! ! A42 A(7,22,9) 47.1092 -DE/DX = 0.0 ! ! A43 A(7,22,21) 124.3269 -DE/DX = 0.0 ! ! A44 A(8,22,21) 111.1522 -DE/DX = 0.0 ! ! A45 A(9,22,21) 124.3269 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.4534 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) -179.4537 -DE/DX = 0.0 ! ! D4 D(10,1,3,5) -0.0003 -DE/DX = 0.0 ! ! D5 D(2,1,10,8) 179.9253 -DE/DX = 0.0 ! ! D6 D(2,1,10,12) -1.0839 -DE/DX = 0.0 ! ! D7 D(3,1,10,8) -0.5852 -DE/DX = 0.0 ! ! D8 D(3,1,10,12) 178.4056 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) 0.5856 -DE/DX = 0.0 ! ! D10 D(1,3,5,11) -178.4064 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) -179.9251 -DE/DX = 0.0 ! ! D12 D(4,3,5,11) 1.0829 -DE/DX = 0.0 ! ! D13 D(3,5,6,7) -179.8608 -DE/DX = 0.0 ! ! D14 D(3,5,6,8) -0.5856 -DE/DX = 0.0 ! ! D15 D(3,5,6,22) 93.6357 -DE/DX = 0.0 ! ! D16 D(11,5,6,7) -0.8708 -DE/DX = 0.0 ! ! D17 D(11,5,6,8) 178.4044 -DE/DX = 0.0 ! ! D18 D(11,5,6,22) -87.3743 -DE/DX = 0.0 ! ! D19 D(5,6,8,9) -179.2237 -DE/DX = 0.0 ! ! D20 D(5,6,8,10) 0.0001 -DE/DX = 0.0 ! ! D21 D(7,6,8,9) 0.0001 -DE/DX = 0.0 ! ! D22 D(7,6,8,10) 179.2239 -DE/DX = 0.0 ! ! D23 D(5,6,22,9) -143.8377 -DE/DX = 0.0 ! ! D24 D(5,6,22,21) -24.9259 -DE/DX = 0.0 ! ! D25 D(6,8,10,1) 0.5853 -DE/DX = 0.0 ! ! D26 D(6,8,10,12) -178.4034 -DE/DX = 0.0 ! ! D27 D(9,8,10,1) 179.8605 -DE/DX = 0.0 ! ! D28 D(9,8,10,12) 0.8718 -DE/DX = 0.0 ! ! D29 D(22,8,10,1) -93.6363 -DE/DX = 0.0 ! ! D30 D(22,8,10,12) 87.375 -DE/DX = 0.0 ! ! D31 D(10,8,22,7) 143.8378 -DE/DX = 0.0 ! ! D32 D(10,8,22,21) 24.926 -DE/DX = 0.0 ! ! D33 D(17,13,14,15) -179.7687 -DE/DX = 0.0 ! ! D34 D(17,13,14,18) 0.036 -DE/DX = 0.0 ! ! D35 D(21,13,14,15) -0.6352 -DE/DX = 0.0 ! ! D36 D(21,13,14,18) 179.1695 -DE/DX = 0.0 ! ! D37 D(14,13,21,16) 0.9661 -DE/DX = 0.0 ! ! D38 D(14,13,21,22) 122.158 -DE/DX = 0.0 ! ! D39 D(14,13,21,23) -119.1324 -DE/DX = 0.0 ! ! D40 D(17,13,21,16) -179.871 -DE/DX = 0.0 ! ! D41 D(17,13,21,22) -58.6791 -DE/DX = 0.0 ! ! D42 D(17,13,21,23) 60.0305 -DE/DX = 0.0 ! ! D43 D(13,14,15,16) -0.0011 -DE/DX = 0.0 ! ! D44 D(13,14,15,19) 179.809 -DE/DX = 0.0 ! ! D45 D(18,14,15,16) -179.8099 -DE/DX = 0.0 ! ! D46 D(18,14,15,19) 0.0002 -DE/DX = 0.0 ! ! D47 D(14,15,16,20) 179.7696 -DE/DX = 0.0 ! ! D48 D(14,15,16,21) 0.6368 -DE/DX = 0.0 ! ! D49 D(19,15,16,20) -0.0364 -DE/DX = 0.0 ! ! D50 D(19,15,16,21) -179.1691 -DE/DX = 0.0 ! ! D51 D(15,16,21,13) -0.9668 -DE/DX = 0.0 ! ! D52 D(15,16,21,22) -122.1587 -DE/DX = 0.0 ! ! D53 D(15,16,21,23) 119.1316 -DE/DX = 0.0 ! ! D54 D(20,16,21,13) 179.8711 -DE/DX = 0.0 ! ! D55 D(20,16,21,22) 58.6791 -DE/DX = 0.0 ! ! D56 D(20,16,21,23) -60.0305 -DE/DX = 0.0 ! ! D57 D(13,21,22,6) -70.6691 -DE/DX = 0.0 ! ! D58 D(13,21,22,7) -86.8475 -DE/DX = 0.0 ! ! D59 D(13,21,22,8) -45.1447 -DE/DX = 0.0 ! ! D60 D(13,21,22,9) -28.9663 -DE/DX = 0.0 ! ! D61 D(16,21,22,6) 45.145 -DE/DX = 0.0 ! ! D62 D(16,21,22,7) 28.9666 -DE/DX = 0.0 ! ! D63 D(16,21,22,8) 70.6694 -DE/DX = 0.0 ! ! D64 D(16,21,22,9) 86.8478 -DE/DX = 0.0 ! ! D65 D(23,21,22,6) 167.2379 -DE/DX = 0.0 ! ! D66 D(23,21,22,7) 151.0596 -DE/DX = 0.0 ! ! D67 D(23,21,22,8) -167.2376 -DE/DX = 0.0 ! ! 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MAJESTY?" HE ASKED. "BEGIN AT THE BEGINNING," THE KING SAID GRAVELY, "AND GO ON TILL YOU COME TO THE END: THEN STOP." -- LEWIS CARROLL Job cpu time: 0 days 0 hours 13 minutes 20.0 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 14 14:18:17 2016.