Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7580. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\spk15\Y3C\endo_pdt_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------ endo_pdt_PM6 ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.72705 2.07265 -0.89815 C -0.73096 1.17613 -0.16778 C 0.39511 3.38348 -0.81309 C -1.05754 3.3858 -1.28127 C 0.4589 0.90321 -1.08383 H 1.18854 0.23523 -0.55902 C 1.12817 2.2161 -1.46825 H 2.19883 2.21614 -1.14012 H 0.88809 4.34985 -1.09557 H -1.22395 0.20979 0.11472 C 0.43016 3.20678 0.70247 H 1.493 3.21694 1.05499 H -0.09419 4.0673 1.19089 C -0.24016 1.89426 1.08631 H 0.48111 1.23648 1.63504 H -1.10633 2.08657 1.76951 O 0.01131 0.21433 -2.25431 O 1.11451 2.38146 -2.88859 C 0.48675 0.89388 -3.41924 H 1.25572 0.31868 -3.89119 H -0.32003 1.059 -4.10243 H -1.53451 4.19019 -1.80122 H -2.74426 1.81671 -1.10953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5262 estimate D2E/DX2 ! ! R2 R(1,4) 1.5229 estimate D2E/DX2 ! ! R3 R(1,23) 1.07 estimate D2E/DX2 ! ! R4 R(2,5) 1.5262 estimate D2E/DX2 ! ! R5 R(2,10) 1.121 estimate D2E/DX2 ! ! R6 R(2,14) 1.5262 estimate D2E/DX2 ! ! R7 R(3,4) 1.5262 estimate D2E/DX2 ! ! R8 R(3,7) 1.5262 estimate D2E/DX2 ! ! R9 R(3,9) 1.121 estimate D2E/DX2 ! ! R10 R(3,11) 1.5262 estimate D2E/DX2 ! ! R11 R(4,22) 1.07 estimate D2E/DX2 ! ! R12 R(5,6) 1.1198 estimate D2E/DX2 ! ! R13 R(5,7) 1.5229 estimate D2E/DX2 ! ! R14 R(5,17) 1.43 estimate D2E/DX2 ! ! R15 R(7,8) 1.1198 estimate D2E/DX2 ! ! R16 R(7,18) 1.43 estimate D2E/DX2 ! ! R17 R(11,12) 1.1198 estimate D2E/DX2 ! ! R18 R(11,13) 1.1198 estimate D2E/DX2 ! ! R19 R(11,14) 1.523 estimate D2E/DX2 ! ! R20 R(14,15) 1.1198 estimate D2E/DX2 ! ! R21 R(14,16) 1.1198 estimate D2E/DX2 ! ! R22 R(17,19) 1.43 estimate D2E/DX2 ! ! R23 R(18,19) 1.6996 estimate D2E/DX2 ! ! R24 R(19,20) 1.07 estimate D2E/DX2 ! ! R25 R(19,21) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.8743 estimate D2E/DX2 ! ! A2 A(2,1,23) 125.0628 estimate D2E/DX2 ! ! A3 A(4,1,23) 125.0628 estimate D2E/DX2 ! ! A4 A(1,2,5) 109.0637 estimate D2E/DX2 ! ! A5 A(1,2,10) 109.8732 estimate D2E/DX2 ! ! A6 A(1,2,14) 109.0686 estimate D2E/DX2 ! ! A7 A(5,2,10) 109.8745 estimate D2E/DX2 ! ! A8 A(5,2,14) 109.0639 estimate D2E/DX2 ! ! A9 A(10,2,14) 109.8744 estimate D2E/DX2 ! ! A10 A(4,3,7) 109.0642 estimate D2E/DX2 ! ! A11 A(4,3,9) 109.8742 estimate D2E/DX2 ! ! A12 A(4,3,11) 109.0651 estimate D2E/DX2 ! ! A13 A(7,3,9) 109.8752 estimate D2E/DX2 ! ! A14 A(7,3,11) 109.0672 estimate D2E/DX2 ! ! A15 A(9,3,11) 109.8724 estimate D2E/DX2 ! ! A16 A(1,4,3) 109.8736 estimate D2E/DX2 ! ! A17 A(1,4,22) 125.0632 estimate D2E/DX2 ! ! A18 A(3,4,22) 125.0632 estimate D2E/DX2 ! ! A19 A(2,5,6) 109.4716 estimate D2E/DX2 ! ! A20 A(2,5,7) 109.8738 estimate D2E/DX2 ! ! A21 A(2,5,17) 109.4757 estimate D2E/DX2 ! ! A22 A(6,5,7) 110.2543 estimate D2E/DX2 ! ! A23 A(6,5,17) 107.4686 estimate D2E/DX2 ! ! A24 A(7,5,17) 110.2569 estimate D2E/DX2 ! ! A25 A(3,7,5) 109.8742 estimate D2E/DX2 ! ! A26 A(3,7,8) 109.4759 estimate D2E/DX2 ! ! A27 A(3,7,18) 109.4711 estimate D2E/DX2 ! ! A28 A(5,7,8) 110.2576 estimate D2E/DX2 ! ! A29 A(5,7,18) 110.2551 estimate D2E/DX2 ! ! A30 A(8,7,18) 107.4672 estimate D2E/DX2 ! ! A31 A(3,11,12) 109.4719 estimate D2E/DX2 ! ! A32 A(3,11,13) 109.4747 estimate D2E/DX2 ! ! A33 A(3,11,14) 109.8738 estimate D2E/DX2 ! ! A34 A(12,11,13) 107.4666 estimate D2E/DX2 ! ! A35 A(12,11,14) 110.2564 estimate D2E/DX2 ! ! A36 A(13,11,14) 110.2576 estimate D2E/DX2 ! ! A37 A(2,14,11) 109.8743 estimate D2E/DX2 ! ! A38 A(2,14,15) 109.4741 estimate D2E/DX2 ! ! A39 A(2,14,16) 109.4742 estimate D2E/DX2 ! ! A40 A(11,14,15) 110.2578 estimate D2E/DX2 ! ! A41 A(11,14,16) 110.2562 estimate D2E/DX2 ! ! A42 A(15,14,16) 107.4643 estimate D2E/DX2 ! ! A43 A(5,17,19) 109.5 estimate D2E/DX2 ! ! A44 A(7,18,19) 102.265 estimate D2E/DX2 ! ! A45 A(17,19,18) 106.522 estimate D2E/DX2 ! ! A46 A(17,19,20) 110.0469 estimate D2E/DX2 ! ! A47 A(17,19,21) 110.0469 estimate D2E/DX2 ! ! A48 A(18,19,20) 110.0469 estimate D2E/DX2 ! ! A49 A(18,19,21) 110.0469 estimate D2E/DX2 ! ! A50 A(20,19,21) 110.072 estimate D2E/DX2 ! ! D1 D(4,1,2,5) -59.542 estimate D2E/DX2 ! ! D2 D(4,1,2,10) 179.9686 estimate D2E/DX2 ! ! D3 D(4,1,2,14) 59.4764 estimate D2E/DX2 ! ! D4 D(23,1,2,5) 120.458 estimate D2E/DX2 ! ! D5 D(23,1,2,10) -0.0314 estimate D2E/DX2 ! ! D6 D(23,1,2,14) -120.5236 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0524 estimate D2E/DX2 ! ! D8 D(2,1,4,22) -179.9476 estimate D2E/DX2 ! ! D9 D(23,1,4,3) -179.9476 estimate D2E/DX2 ! ! D10 D(23,1,4,22) 0.0524 estimate D2E/DX2 ! ! D11 D(1,2,5,6) -179.3055 estimate D2E/DX2 ! ! D12 D(1,2,5,7) 59.4798 estimate D2E/DX2 ! ! D13 D(1,2,5,17) -61.7407 estimate D2E/DX2 ! ! D14 D(10,2,5,6) -58.817 estimate D2E/DX2 ! ! D15 D(10,2,5,7) 179.9683 estimate D2E/DX2 ! ! D16 D(10,2,5,17) 58.7478 estimate D2E/DX2 ! ! D17 D(14,2,5,6) 61.6732 estimate D2E/DX2 ! ! D18 D(14,2,5,7) -59.5415 estimate D2E/DX2 ! ! D19 D(14,2,5,17) 179.2379 estimate D2E/DX2 ! ! D20 D(1,2,14,11) -59.5342 estimate D2E/DX2 ! ! D21 D(1,2,14,15) 179.245 estimate D2E/DX2 ! ! D22 D(1,2,14,16) 61.6849 estimate D2E/DX2 ! ! D23 D(5,2,14,11) 59.4841 estimate D2E/DX2 ! ! D24 D(5,2,14,15) -61.7367 estimate D2E/DX2 ! ! D25 D(5,2,14,16) -179.2968 estimate D2E/DX2 ! ! D26 D(10,2,14,11) 179.9743 estimate D2E/DX2 ! ! D27 D(10,2,14,15) 58.7535 estimate D2E/DX2 ! ! D28 D(10,2,14,16) -58.8066 estimate D2E/DX2 ! ! D29 D(7,3,4,1) 59.4794 estimate D2E/DX2 ! ! D30 D(7,3,4,22) -120.5206 estimate D2E/DX2 ! ! D31 D(9,3,4,1) 179.9705 estimate D2E/DX2 ! ! D32 D(9,3,4,22) -0.0295 estimate D2E/DX2 ! ! D33 D(11,3,4,1) -59.5413 estimate D2E/DX2 ! ! D34 D(11,3,4,22) 120.4587 estimate D2E/DX2 ! ! D35 D(4,3,7,5) -59.5417 estimate D2E/DX2 ! ! D36 D(4,3,7,8) 179.2366 estimate D2E/DX2 ! ! D37 D(4,3,7,18) 61.6739 estimate D2E/DX2 ! ! D38 D(9,3,7,5) 179.9679 estimate D2E/DX2 ! ! D39 D(9,3,7,8) 58.7461 estimate D2E/DX2 ! ! D40 D(9,3,7,18) -58.8166 estimate D2E/DX2 ! ! D41 D(11,3,7,5) 59.4778 estimate D2E/DX2 ! ! D42 D(11,3,7,8) -61.744 estimate D2E/DX2 ! ! D43 D(11,3,7,18) -179.3067 estimate D2E/DX2 ! ! D44 D(4,3,11,12) -179.299 estimate D2E/DX2 ! ! D45 D(4,3,11,13) -61.737 estimate D2E/DX2 ! ! D46 D(4,3,11,14) 59.4837 estimate D2E/DX2 ! ! D47 D(7,3,11,12) 61.6822 estimate D2E/DX2 ! ! D48 D(7,3,11,13) 179.2441 estimate D2E/DX2 ! ! D49 D(7,3,11,14) -59.5352 estimate D2E/DX2 ! ! D50 D(9,3,11,12) -58.8097 estimate D2E/DX2 ! ! D51 D(9,3,11,13) 58.7523 estimate D2E/DX2 ! ! D52 D(9,3,11,14) 179.973 estimate D2E/DX2 ! ! D53 D(2,5,7,3) 0.0517 estimate D2E/DX2 ! ! D54 D(2,5,7,8) 120.8031 estimate D2E/DX2 ! ! D55 D(2,5,7,18) -120.692 estimate D2E/DX2 ! ! D56 D(6,5,7,3) -120.6921 estimate D2E/DX2 ! ! D57 D(6,5,7,8) 0.0593 estimate D2E/DX2 ! ! D58 D(6,5,7,18) 118.5642 estimate D2E/DX2 ! ! D59 D(17,5,7,3) 120.8021 estimate D2E/DX2 ! ! D60 D(17,5,7,8) -118.4465 estimate D2E/DX2 ! ! D61 D(17,5,7,18) 0.0584 estimate D2E/DX2 ! ! D62 D(2,5,17,19) 128.3886 estimate D2E/DX2 ! ! D63 D(6,5,17,19) -112.7983 estimate D2E/DX2 ! ! D64 D(7,5,17,19) 7.4 estimate D2E/DX2 ! ! D65 D(3,7,18,19) -127.065 estimate D2E/DX2 ! ! D66 D(5,7,18,19) -6.0801 estimate D2E/DX2 ! ! D67 D(8,7,18,19) 114.1202 estimate D2E/DX2 ! ! D68 D(3,11,14,2) 0.0447 estimate D2E/DX2 ! ! D69 D(3,11,14,15) 120.794 estimate D2E/DX2 ! ! D70 D(3,11,14,16) -120.7038 estimate D2E/DX2 ! ! D71 D(12,11,14,2) -120.7007 estimate D2E/DX2 ! ! D72 D(12,11,14,15) 0.0487 estimate D2E/DX2 ! ! D73 D(12,11,14,16) 118.5509 estimate D2E/DX2 ! ! D74 D(13,11,14,2) 120.7943 estimate D2E/DX2 ! ! D75 D(13,11,14,15) -118.4563 estimate D2E/DX2 ! ! D76 D(13,11,14,16) 0.0458 estimate D2E/DX2 ! ! D77 D(5,17,19,18) -10.7891 estimate D2E/DX2 ! ! D78 D(5,17,19,20) 108.476 estimate D2E/DX2 ! ! D79 D(5,17,19,21) -130.0543 estimate D2E/DX2 ! ! D80 D(7,18,19,17) 10.4375 estimate D2E/DX2 ! ! D81 D(7,18,19,20) -108.8276 estimate D2E/DX2 ! ! D82 D(7,18,19,21) 129.7027 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.727050 2.072653 -0.898149 2 6 0 -0.730960 1.176130 -0.167781 3 6 0 0.395110 3.383484 -0.813093 4 6 0 -1.057538 3.385796 -1.281270 5 6 0 0.458896 0.903214 -1.083833 6 1 0 1.188537 0.235234 -0.559022 7 6 0 1.128165 2.216099 -1.468247 8 1 0 2.198828 2.216144 -1.140124 9 1 0 0.888090 4.349848 -1.095571 10 1 0 -1.223955 0.209789 0.114721 11 6 0 0.430160 3.206784 0.702467 12 1 0 1.493004 3.216937 1.054986 13 1 0 -0.094190 4.067303 1.190886 14 6 0 -0.240161 1.894264 1.086311 15 1 0 0.481106 1.236483 1.635043 16 1 0 -1.106332 2.086569 1.769513 17 8 0 0.011313 0.214335 -2.254310 18 8 0 1.114514 2.381458 -2.888588 19 6 0 0.486752 0.893885 -3.419243 20 1 0 1.255715 0.318679 -3.891190 21 1 0 -0.320025 1.059003 -4.102432 22 1 0 -1.534512 4.190189 -1.801219 23 1 0 -2.744257 1.816710 -1.109531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526233 0.000000 3 C 2.495811 2.560640 0.000000 4 C 1.522948 2.495824 1.526231 0.000000 5 C 2.486046 1.526235 2.495819 2.915779 0.000000 6 H 3.462913 2.173206 3.256617 3.936056 1.119822 7 C 2.915105 2.495815 1.526232 2.486051 1.522945 8 H 3.935944 3.257413 2.173253 3.462936 2.180440 9 H 3.473261 3.681658 1.121018 2.179300 3.473274 10 H 2.179283 1.121010 3.681650 3.473255 2.179301 11 C 2.915781 2.495815 1.526228 2.486061 2.915156 12 H 3.936098 3.256696 2.173207 3.462928 3.316209 13 H 3.317970 3.257351 2.173236 2.739351 3.935952 14 C 2.486110 1.526220 2.495813 2.915169 2.486039 15 H 3.462974 2.173228 3.257357 3.935968 2.739316 16 H 2.738960 2.173226 3.256712 3.316270 3.462925 17 O 2.883474 2.414461 3.502558 3.485314 1.430000 18 O 3.483058 3.501626 2.414390 2.882703 2.423258 19 C 3.556168 3.483460 3.605347 3.628414 2.335595 20 H 4.575107 4.306493 4.428133 4.644355 2.976215 21 H 3.643437 3.957785 4.090768 3.730529 3.121366 22 H 2.310100 3.521132 2.313138 1.070000 3.910565 23 H 1.070000 2.313137 3.521119 2.310096 3.330964 6 7 8 9 10 6 H 0.000000 7 C 2.180404 0.000000 8 H 2.298341 1.119814 0.000000 9 H 4.160313 2.179314 2.504538 0.000000 10 H 2.504934 3.473259 4.161194 4.802668 0.000000 11 C 3.316112 2.486094 2.739469 2.179273 3.473258 12 H 3.404155 2.738885 2.513619 2.504856 4.160397 13 H 4.403671 3.462961 3.757436 2.504514 4.161119 14 C 2.738737 2.915761 3.318025 3.473248 2.179287 15 H 2.513340 3.317942 3.407617 4.161120 2.504538 16 H 3.757118 3.936095 4.405322 4.160391 2.504890 17 O 2.064049 2.423286 3.167629 4.383364 2.671743 18 O 3.168381 1.430000 2.064024 2.672216 4.382287 19 C 3.017812 2.442550 3.142286 4.183803 3.985399 20 H 3.333890 3.080118 3.472493 4.919447 4.712530 21 H 3.938288 3.221034 4.056953 4.618486 4.395751 22 H 4.959810 3.331329 4.274544 2.528326 4.428414 23 H 4.274459 3.909455 4.959292 4.428422 2.528301 11 12 13 14 15 11 C 0.000000 12 H 1.119826 0.000000 13 H 1.119817 1.805762 0.000000 14 C 1.522950 2.180437 2.180446 0.000000 15 H 2.180454 2.298391 2.922633 1.119825 0.000000 16 H 2.180431 2.923154 2.298380 1.119820 1.805737 17 O 4.227614 4.707703 5.169707 3.747686 4.048772 18 O 3.747690 4.048834 4.576587 4.227568 4.709077 19 C 4.726648 5.140802 5.626844 4.672171 5.065887 20 H 5.488568 5.737671 6.457703 5.430989 5.655231 21 H 5.316276 5.877305 6.092626 5.256148 5.795854 22 H 3.330985 4.274457 3.322999 3.909533 4.959333 23 H 3.910571 4.959854 4.168926 3.331401 4.274612 16 17 18 19 20 16 H 0.000000 17 O 4.576630 0.000000 18 O 5.168851 2.513122 0.000000 19 C 5.557302 1.430000 1.699574 0.000000 20 H 6.383437 2.058835 2.297870 1.070000 0.000000 21 H 6.012811 2.058835 2.297870 1.070000 1.753756 22 H 4.166375 4.289788 3.386919 4.191555 5.209792 23 H 3.323328 3.386929 4.286502 4.077475 5.097206 21 22 23 21 H 0.000000 22 H 4.071226 0.000000 23 H 3.925363 2.752329 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.646618 -0.779796 1.487313 2 6 0 0.704539 -1.290058 0.050071 3 6 0 0.798912 1.268766 0.069824 4 6 0 0.703526 0.742043 1.499105 5 6 0 -0.478246 -0.721207 -0.728917 6 1 0 -0.449478 -1.101626 -1.781748 7 6 0 -0.422534 0.800668 -0.716521 8 1 0 -0.366490 1.195140 -1.763056 9 1 0 0.840260 2.388988 0.078464 10 1 0 0.663225 -2.410273 0.041443 11 6 0 2.058358 0.708157 -0.585069 12 1 0 2.141856 1.100733 -1.630498 13 1 0 2.960075 1.058942 -0.021291 14 6 0 2.002525 -0.813729 -0.596220 15 1 0 2.058483 -1.196084 -1.647258 16 1 0 2.875375 -1.237820 -0.037404 17 8 0 -1.699672 -1.176740 -0.141117 18 8 0 -1.607149 1.334585 -0.119428 19 6 0 -2.553144 -0.058006 0.113678 20 1 0 -3.376007 -0.061155 -0.570271 21 1 0 -2.912656 -0.092831 1.120871 22 1 0 0.680122 1.351245 2.378437 23 1 0 0.576476 -1.399049 2.357086 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9819944 1.1428802 1.0156155 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.221931321040 -1.473600682296 2.810613835764 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.331385794493 -2.437856214540 0.094619781953 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.509725049839 2.397619958503 0.131948384294 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.329471610730 1.402257554409 2.832898155578 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -0.903753376476 -1.362883815893 -1.377452965507 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 21 - 21 -0.849391225231 -2.081771732549 -3.367016361270 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 22 - 25 -0.798473977913 1.513044183148 -1.354028304448 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -0.692564829758 2.258487834182 -3.331692458319 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.587861229372 4.514532793563 0.148274874656 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 1.253313265232 -4.554756722740 0.078315578947 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 3.889733247318 1.338222265091 -1.105619613337 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 4.047520404456 2.080083321671 -3.081195447666 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 34 - 34 5.593731715466 2.001110819141 -0.040234632750 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 35 - 38 3.784223109881 -1.537724214891 -1.126693104063 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 3.889968397984 -2.260271607277 -3.112866492956 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 5.433671344115 -2.339141320544 -0.070682680236 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O17 Shell 17 SP 6 bf 41 - 44 -3.211913902982 -2.223715796492 -0.266672216868 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O18 Shell 18 SP 6 bf 45 - 48 -3.037072370912 2.521999996179 -0.225686202581 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C19 Shell 19 SP 6 bf 49 - 52 -4.824742427134 -0.109615632640 0.214820349320 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H20 Shell 20 S 6 bf 53 - 53 -6.379728224009 -0.115566550629 -1.077656315737 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 54 - 54 -5.504121500514 -0.175425896115 2.118139881611 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 55 - 55 1.285244848652 2.553483739368 4.494594418149 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 1.089382654712 -2.643818680910 4.454247873839 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.6121350037 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.439975623970E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9988 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.14937 -1.10009 -1.02983 -0.96632 -0.93997 Alpha occ. eigenvalues -- -0.91183 -0.87637 -0.78495 -0.76060 -0.75099 Alpha occ. eigenvalues -- -0.66116 -0.62792 -0.61436 -0.60940 -0.58732 Alpha occ. eigenvalues -- -0.56239 -0.55556 -0.50798 -0.50171 -0.49721 Alpha occ. eigenvalues -- -0.49074 -0.47967 -0.47472 -0.45547 -0.44029 Alpha occ. eigenvalues -- -0.41759 -0.40301 -0.37555 -0.36210 -0.32712 Alpha virt. eigenvalues -- 0.02519 0.03254 0.06763 0.10549 0.12923 Alpha virt. eigenvalues -- 0.13186 0.14040 0.14279 0.15043 0.15298 Alpha virt. eigenvalues -- 0.16187 0.16348 0.17332 0.18679 0.18784 Alpha virt. eigenvalues -- 0.18981 0.19145 0.19411 0.20184 0.21106 Alpha virt. eigenvalues -- 0.21299 0.22080 0.22321 0.22583 0.23565 Alpha virt. eigenvalues -- 0.24150 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.14937 -1.10009 -1.02983 -0.96632 -0.93997 1 1 C 1S 0.14938 -0.13711 -0.08742 -0.08594 0.08739 2 1PX -0.00482 -0.02244 -0.00933 0.02351 0.03218 3 1PY 0.02598 -0.02776 0.02469 0.07984 -0.06958 4 1PZ -0.08569 0.06622 0.04421 0.06314 -0.04595 5 2 C 1S 0.27434 -0.22560 -0.20084 -0.31326 0.23867 6 1PX -0.03712 -0.06676 -0.01126 0.10704 0.15321 7 1PY 0.08284 -0.06477 0.00035 0.02636 -0.03018 8 1PZ -0.02961 0.01584 0.01355 0.04158 -0.00007 9 3 C 1S 0.25490 -0.26087 0.10112 0.32944 -0.29759 10 1PX -0.03127 -0.03663 -0.10213 0.10755 0.07390 11 1PY -0.08086 0.06547 0.02652 0.01347 -0.02006 12 1PZ -0.02780 0.02109 -0.02121 -0.00316 0.01616 13 4 C 1S 0.14413 -0.14895 0.01064 0.14896 -0.12640 14 1PX -0.00493 -0.01670 -0.01975 0.03172 0.01369 15 1PY -0.02778 0.02059 0.03848 0.06480 -0.06490 16 1PZ -0.08178 0.07473 -0.01849 -0.06510 0.06030 17 5 C 1S 0.40062 0.01722 -0.08804 -0.36836 -0.16702 18 1PX -0.04250 -0.23020 0.01022 -0.06367 0.07561 19 1PY 0.05054 -0.03446 0.14563 0.06742 -0.06024 20 1PZ 0.07803 0.03549 -0.04701 -0.01165 0.01763 21 6 H 1S 0.13737 -0.00672 -0.04122 -0.16579 -0.06419 22 7 C 1S 0.34768 -0.08774 0.33078 -0.05524 -0.24875 23 1PX -0.00639 -0.13970 -0.17100 0.10217 -0.15280 24 1PY -0.07966 -0.01638 0.11895 0.11313 0.02028 25 1PZ 0.05638 -0.00784 0.08202 0.03138 0.01924 26 8 H 1S 0.11933 -0.04248 0.12364 -0.01255 -0.11681 27 9 H 1S 0.07825 -0.08626 0.05719 0.15426 -0.13869 28 10 H 1S 0.08767 -0.06834 -0.08959 -0.15281 0.11831 29 11 C 1S 0.19577 -0.27849 -0.07789 0.37101 0.06750 30 1PX -0.06834 0.06310 -0.01806 -0.03014 0.09099 31 1PY -0.03324 0.04352 0.05401 0.05284 -0.15261 32 1PZ 0.02225 -0.02759 -0.00190 0.03385 -0.02718 33 12 H 1S 0.07400 -0.10517 -0.02358 0.15809 0.01822 34 13 H 1S 0.06479 -0.10212 -0.03364 0.17078 0.03690 35 14 C 1S 0.19930 -0.27454 -0.17483 0.04509 0.39704 36 1PX -0.06847 0.05539 0.02988 0.09058 -0.00317 37 1PY 0.03563 -0.05076 0.00611 0.13879 -0.04397 38 1PZ 0.02316 -0.02744 -0.01701 -0.01474 0.02280 39 15 H 1S 0.07598 -0.10267 -0.07172 0.00354 0.17336 40 16 H 1S 0.06601 -0.10081 -0.07266 0.02594 0.19044 41 17 O 1S 0.41532 0.57595 -0.32784 0.13747 -0.09467 42 1PX 0.08500 -0.03075 -0.03957 -0.25628 -0.14850 43 1PY 0.15696 0.17398 -0.01001 0.08012 0.04596 44 1PZ -0.04285 -0.02050 0.01660 0.09124 0.07118 45 18 O 1S 0.19731 0.11261 0.68953 -0.09791 0.36284 46 1PX 0.08389 -0.02849 0.15416 -0.03741 -0.11610 47 1PY -0.10305 -0.06737 -0.11920 0.00307 -0.07001 48 1PZ -0.03853 -0.00679 -0.08752 0.03159 0.02593 49 19 C 1S 0.18295 0.27936 0.03354 0.28089 0.31340 50 1PX 0.11405 0.10305 0.01733 -0.02755 -0.03385 51 1PY -0.05756 -0.11395 0.13855 -0.10240 0.05064 52 1PZ -0.03940 -0.04047 -0.00772 0.01297 0.01613 53 20 H 1S 0.06021 0.10445 0.01489 0.13325 0.15431 54 21 H 1S 0.05514 0.09665 0.01040 0.13868 0.15833 55 22 H 1S 0.03472 -0.03963 0.00867 0.06366 -0.05483 56 23 H 1S 0.03678 -0.03471 -0.03205 -0.03945 0.04271 6 7 8 9 10 O O O O O Eigenvalues -- -0.91183 -0.87637 -0.78495 -0.76060 -0.75099 1 1 C 1S 0.48853 -0.08719 -0.01069 -0.18727 0.39531 2 1PX -0.00332 -0.01529 -0.02797 -0.01483 -0.01616 3 1PY 0.09082 -0.02206 0.06161 -0.17611 -0.18944 4 1PZ -0.01598 -0.02147 0.03203 -0.18154 0.03005 5 2 C 1S 0.15530 0.04110 -0.08204 0.33268 0.04329 6 1PX -0.03308 -0.04750 -0.20725 -0.07753 -0.06904 7 1PY 0.02202 0.03041 0.03619 -0.13078 0.00482 8 1PZ 0.20137 -0.06820 -0.03674 -0.02038 0.26483 9 3 C 1S 0.09400 -0.01140 -0.03358 0.29737 -0.14533 10 1PX -0.05279 -0.08271 0.23195 0.04065 0.06732 11 1PY -0.02731 -0.02914 -0.02065 0.12607 -0.04329 12 1PZ 0.19752 -0.07553 0.07325 -0.07237 -0.25355 13 4 C 1S 0.46158 -0.11630 0.10457 -0.27390 -0.32722 14 1PX -0.01362 -0.01962 0.03405 0.01137 -0.00210 15 1PY -0.10691 0.00591 0.00676 0.12734 -0.23905 16 1PZ -0.00484 -0.01113 0.02793 -0.17600 0.02299 17 5 C 1S -0.13174 0.18301 0.30232 -0.07423 -0.08882 18 1PX 0.04265 0.14427 -0.04721 0.13225 -0.01214 19 1PY -0.02235 0.16652 -0.12659 -0.20300 0.08676 20 1PZ 0.10144 -0.09531 -0.03313 0.13104 0.06207 21 6 H 1S -0.10385 0.10177 0.17147 -0.06287 -0.09292 22 7 C 1S -0.11862 0.21789 -0.29778 -0.14537 0.13205 23 1PX 0.01279 0.10406 -0.04923 0.12381 -0.01566 24 1PY 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-0.03246 -0.25666 17 5 C 1S 0.00532 0.03906 -0.00742 -0.00750 0.01349 18 1PX 0.01746 -0.02783 0.00731 -0.00350 0.02083 19 1PY -0.01846 0.05751 0.03686 0.03329 -0.01001 20 1PZ 0.01848 -0.02437 -0.02218 -0.01980 -0.00779 21 6 H 1S 0.01394 -0.02774 0.01061 0.00923 -0.01175 22 7 C 1S -0.02120 -0.00295 -0.02143 0.02296 0.01590 23 1PX -0.02330 0.03141 0.03371 0.00445 0.02230 24 1PY -0.03136 0.08754 0.02693 0.04495 0.00459 25 1PZ -0.01927 0.03436 0.00665 0.02312 -0.01122 26 8 H 1S 0.00042 -0.00589 0.01711 -0.02386 -0.01465 27 9 H 1S -0.06114 0.44753 0.35645 0.11781 -0.09960 28 10 H 1S 0.01037 -0.40061 0.00129 -0.11957 -0.07378 29 11 C 1S -0.06677 -0.03814 0.31691 -0.45915 0.03764 30 1PX 0.16381 -0.00815 0.11017 -0.24848 -0.01732 31 1PY -0.02918 0.01853 0.24169 -0.03509 0.01653 32 1PZ 0.44908 0.06321 -0.01735 0.01641 -0.01836 33 12 H 1S 0.43011 0.05697 -0.27163 0.31339 -0.03524 34 13 H 1S -0.28964 -0.01920 -0.32236 0.46399 -0.00810 35 14 C 1S 0.09818 -0.24963 0.35756 0.34293 0.02824 36 1PX -0.13635 -0.10764 0.13754 0.20006 -0.02105 37 1PY -0.02720 0.18835 -0.17428 0.01628 -0.01892 38 1PZ -0.42938 -0.03570 -0.03566 -0.00579 -0.01612 39 15 H 1S -0.43337 0.18052 -0.28210 -0.21682 -0.02884 40 16 H 1S 0.23348 0.31164 -0.34290 -0.34783 -0.00324 41 17 O 1S 0.00054 -0.00150 0.00414 0.00221 0.00255 42 1PX -0.00545 0.00578 0.01331 0.01231 0.00030 43 1PY 0.00282 -0.01582 0.00094 -0.00255 0.00422 44 1PZ -0.00148 0.00612 -0.00621 -0.00295 -0.00375 45 18 O 1S 0.00122 -0.00451 0.00272 -0.00490 0.00286 46 1PX 0.01102 -0.02024 0.00101 -0.01804 0.00165 47 1PY 0.00255 -0.01181 -0.01363 0.00092 -0.00381 48 1PZ -0.00043 0.00033 -0.00881 0.00600 -0.00434 49 19 C 1S -0.00058 0.00092 0.00444 0.00252 0.00151 50 1PX 0.00057 0.00067 -0.00328 -0.00038 -0.00336 51 1PY 0.00684 -0.01502 -0.00788 -0.00997 0.00076 52 1PZ 0.00162 -0.00417 0.00391 -0.00047 0.00226 53 20 H 1S 0.00149 -0.00251 -0.00147 -0.00176 -0.00110 54 21 H 1S -0.00056 0.00190 -0.00544 -0.00138 -0.00388 55 22 H 1S -0.02782 0.02664 0.00568 0.01849 0.51385 56 23 H 1S 0.01990 0.03062 0.00575 0.00815 0.51742 56 V Eigenvalues -- 0.24150 1 1 C 1S 0.14854 2 1PX -0.03350 3 1PY -0.23213 4 1PZ 0.39521 5 2 C 1S 0.09572 6 1PX 0.00730 7 1PY 0.07800 8 1PZ 0.03212 9 3 C 1S -0.09999 10 1PX -0.00101 11 1PY 0.08146 12 1PZ -0.03199 13 4 C 1S -0.14708 14 1PX 0.01657 15 1PY -0.22775 16 1PZ -0.40243 17 5 C 1S -0.01494 18 1PX -0.03208 19 1PY -0.00032 20 1PZ -0.02792 21 6 H 1S -0.00758 22 7 C 1S 0.01517 23 1PX 0.03442 24 1PY -0.00326 25 1PZ 0.03028 26 8 H 1S 0.00911 27 9 H 1S -0.00518 28 10 H 1S 0.00553 29 11 C 1S 0.02807 30 1PX -0.03990 31 1PY -0.00351 32 1PZ 0.02426 33 12 H 1S 0.00150 34 13 H 1S -0.00245 35 14 C 1S -0.02691 36 1PX 0.03832 37 1PY -0.00659 38 1PZ -0.02361 39 15 H 1S -0.00184 40 16 H 1S 0.00210 41 17 O 1S -0.00154 42 1PX 0.00338 43 1PY -0.00215 44 1PZ 0.00603 45 18 O 1S 0.00139 46 1PX -0.00319 47 1PY -0.00173 48 1PZ -0.00710 49 19 C 1S 0.00039 50 1PX 0.00030 51 1PY -0.00282 52 1PZ -0.00149 53 20 H 1S -0.00075 54 21 H 1S 0.00098 55 22 H 1S 0.49352 56 23 H 1S -0.49292 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.15563 2 1PX -0.00026 1.02278 3 1PY -0.03698 -0.00244 0.98653 4 1PZ 0.05284 0.00019 -0.03403 0.99958 5 2 C 1S 0.23151 0.01478 -0.14929 -0.39757 1.09187 6 1PX -0.01708 0.17242 0.00731 0.03151 -0.00043 7 1PY 0.17325 0.00559 -0.01535 -0.24274 -0.05206 8 1PZ 0.45656 0.03008 -0.28250 -0.60985 -0.00488 9 3 C 1S -0.00622 -0.00308 -0.01012 0.00141 -0.03411 10 1PX 0.00007 -0.02165 0.00399 0.00066 -0.00452 11 1PY 0.01483 0.00403 0.02199 0.01588 0.01636 12 1PZ -0.01137 -0.00438 -0.03359 0.00429 0.00429 13 4 C 1S 0.26079 0.01787 0.47277 0.02043 -0.00615 14 1PX -0.01804 0.96354 -0.06489 0.04359 -0.00276 15 1PY -0.47383 -0.05913 -0.67734 -0.04497 0.00996 16 1PZ 0.01311 0.04582 0.03000 0.09164 0.00171 17 5 C 1S 0.00157 -0.00112 -0.00102 -0.00138 0.21388 18 1PX -0.01011 0.00878 0.00491 0.02357 0.31491 19 1PY -0.00097 0.00007 0.00623 -0.00389 -0.15982 20 1PZ -0.00299 -0.03493 0.01073 0.00254 0.24596 21 6 H 1S 0.03832 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-0.02602 50 1PX -0.03229 0.01053 -0.01899 0.02078 -0.03378 51 1PY 0.04965 -0.00166 0.01424 0.02798 -0.05496 52 1PZ 0.01369 -0.00408 0.00707 -0.00691 0.01005 53 20 H 1S 0.00937 -0.00394 0.00695 -0.00545 0.00613 54 21 H 1S -0.00057 0.00280 -0.00174 0.00025 0.00017 55 22 H 1S -0.00210 0.02166 0.05642 -0.02593 0.00181 56 23 H 1S 0.00179 -0.01240 -0.04438 0.02969 -0.00368 11 12 13 14 15 11 1PY 1.08433 12 1PZ -0.00301 0.98476 13 4 C 1S -0.17876 0.45451 1.15779 14 1PX -0.02033 0.05064 0.00453 0.99366 15 1PY -0.02114 0.28843 0.03758 0.00094 0.98170 16 1PZ 0.24856 -0.60168 0.05115 0.00050 0.03226 17 5 C 1S 0.01870 0.00675 -0.01585 0.05003 0.00242 18 1PX -0.01791 -0.00977 -0.00835 0.07727 0.00793 19 1PY 0.02238 0.01125 -0.00913 -0.03600 -0.00540 20 1PZ -0.00207 0.00960 -0.00636 0.05776 -0.00024 21 6 H 1S -0.01489 -0.02114 0.00685 -0.03003 -0.00087 22 7 C 1S -0.14782 -0.22147 0.00171 -0.00248 0.00128 23 1PX -0.20529 -0.32473 -0.00900 0.00124 -0.00529 24 1PY 0.01283 -0.12676 0.00083 0.00021 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18 1PX 0.81024 19 1PY 0.96501 20 1PZ 1.00654 21 6 H 1S 0.87575 22 7 C 1S 1.10627 23 1PX 0.85286 24 1PY 0.94719 25 1PZ 1.01291 26 8 H 1S 0.87674 27 9 H 1S 0.85916 28 10 H 1S 0.86079 29 11 C 1S 1.09168 30 1PX 1.06180 31 1PY 1.00420 32 1PZ 1.11819 33 12 H 1S 0.86649 34 13 H 1S 0.85550 35 14 C 1S 1.09145 36 1PX 1.05323 37 1PY 1.01147 38 1PZ 1.11670 39 15 H 1S 0.86748 40 16 H 1S 0.85448 41 17 O 1S 1.84951 42 1PX 1.36984 43 1PY 1.38244 44 1PZ 1.85559 45 18 O 1S 1.91101 46 1PX 1.36671 47 1PY 1.36030 48 1PZ 1.85305 49 19 C 1S 1.13595 50 1PX 0.86875 51 1PY 0.66027 52 1PZ 1.08558 53 20 H 1S 0.88680 54 21 H 1S 0.87489 55 22 H 1S 0.85923 56 23 H 1S 0.85817 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.164512 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.119594 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.120634 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.135493 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.897335 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.875747 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 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0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.855503 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.272851 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.867479 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.854482 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.457386 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.491068 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.750547 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.886805 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.874885 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.859233 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.858168 Mulliken charges: 1 1 C -0.164512 2 C -0.119594 3 C -0.120634 4 C -0.135493 5 C 0.102665 6 H 0.124253 7 C 0.080766 8 H 0.123261 9 H 0.140838 10 H 0.139210 11 C -0.275862 12 H 0.133509 13 H 0.144497 14 C -0.272851 15 H 0.132521 16 H 0.145518 17 O -0.457386 18 O -0.491068 19 C 0.249453 20 H 0.113195 21 H 0.125115 22 H 0.140767 23 H 0.141832 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022679 2 C 0.019617 3 C 0.020203 4 C 0.005274 5 C 0.226917 7 C 0.204027 11 C 0.002144 14 C 0.005188 17 O -0.457386 18 O -0.491068 19 C 0.487763 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2100 Y= -0.7062 Z= -1.0229 Tot= 1.7347 N-N= 3.846121350037D+02 E-N=-6.934471490494D+02 KE=-3.742191245410D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.149371 -1.104129 2 O -1.100088 -1.021995 3 O -1.029830 -0.904313 4 O -0.966324 -0.969457 5 O -0.939967 -0.931719 6 O -0.911830 -0.956508 7 O -0.876371 -0.829116 8 O -0.784951 -0.761008 9 O -0.760597 -0.780936 10 O -0.750992 -0.794870 11 O -0.661157 -0.659035 12 O -0.627917 -0.602188 13 O -0.614358 -0.590530 14 O -0.609403 -0.583255 15 O -0.587323 -0.544370 16 O -0.562393 -0.566892 17 O -0.555563 -0.529030 18 O -0.507985 -0.475771 19 O -0.501707 -0.520803 20 O -0.497214 -0.497172 21 O -0.490745 -0.437824 22 O -0.479674 -0.480207 23 O -0.474716 -0.458292 24 O -0.455470 -0.421669 25 O -0.440288 -0.451216 26 O -0.417585 -0.433833 27 O -0.403007 -0.432831 28 O -0.375553 -0.300180 29 O -0.362104 -0.283453 30 O -0.327121 -0.388354 31 V 0.025187 -0.306460 32 V 0.032544 -0.219028 33 V 0.067631 -0.174269 34 V 0.105488 -0.158465 35 V 0.129234 -0.218497 36 V 0.131859 -0.226324 37 V 0.140396 -0.197703 38 V 0.142791 -0.205274 39 V 0.150427 -0.212490 40 V 0.152985 -0.174912 41 V 0.161873 -0.240111 42 V 0.163481 -0.182532 43 V 0.173317 -0.221211 44 V 0.186794 -0.267474 45 V 0.187842 -0.264860 46 V 0.189809 -0.259538 47 V 0.191445 -0.260469 48 V 0.194114 -0.252537 49 V 0.201839 -0.263113 50 V 0.211063 -0.277169 51 V 0.212986 -0.248666 52 V 0.220803 -0.263703 53 V 0.223215 -0.267882 54 V 0.225835 -0.272673 55 V 0.235649 -0.256691 56 V 0.241502 -0.235676 Total kinetic energy from orbitals=-3.742191245410D+01 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 0.073769440 0.119812804 -0.029367048 2 6 -0.042668577 -0.006472748 -0.009063212 3 6 -0.023592287 0.030761474 -0.017859834 4 6 -0.051780901 -0.127330139 0.043141133 5 6 0.009634609 -0.014744501 0.015285025 6 1 -0.001863504 -0.003670921 -0.004729768 7 6 0.020439478 0.010025467 -0.012700323 8 1 0.000079076 0.000592542 -0.004871723 9 1 -0.000964092 -0.002589030 -0.000821782 10 1 0.000929696 0.001694277 -0.001801770 11 6 0.008063759 0.010426025 0.013863966 12 1 -0.006789692 0.002311568 -0.000230188 13 1 0.004885146 -0.004385901 -0.002150225 14 6 0.000864115 -0.005482959 0.018036368 15 1 -0.005919231 0.003982918 -0.000602408 16 1 0.005718237 -0.002558115 -0.002842513 17 8 0.007886246 0.012974754 -0.017669447 18 8 -0.034111812 -0.089860660 -0.022055110 19 6 0.017583475 0.050803410 0.029141425 20 1 0.017152553 0.003466476 0.002822292 21 1 -0.009253069 0.014069885 0.000664176 22 1 0.003151764 -0.005292576 0.002745968 23 1 0.006785571 0.001465951 0.001065000 ------------------------------------------------------------------- Cartesian Forces: Max 0.127330139 RMS 0.030000839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.122552974 RMS 0.013690548 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 --- 0.00430 0.00441 0.00498 0.00755 0.00970 Eigenvalues --- 0.01320 0.02104 0.02938 0.03183 0.03844 Eigenvalues --- 0.04483 0.04572 0.04680 0.04933 0.04946 Eigenvalues --- 0.05105 0.05202 0.05482 0.06550 0.06769 Eigenvalues --- 0.07206 0.07780 0.07900 0.07901 0.08293 Eigenvalues --- 0.08484 0.09082 0.09759 0.09988 0.10845 Eigenvalues --- 0.11483 0.11806 0.12369 0.16000 0.16000 Eigenvalues --- 0.16358 0.17974 0.18577 0.21524 0.24805 Eigenvalues --- 0.25783 0.26188 0.27242 0.27624 0.29388 Eigenvalues --- 0.29774 0.29836 0.29932 0.31461 0.31462 Eigenvalues --- 0.31581 0.31582 0.31582 0.31582 0.31582 Eigenvalues --- 0.31583 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.38061 0.39551 0.40968 RFO step: Lambda=-9.19352589D-02 EMin= 4.29807585D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.585 Iteration 1 RMS(Cart)= 0.03094621 RMS(Int)= 0.00041982 Iteration 2 RMS(Cart)= 0.00051138 RMS(Int)= 0.00011320 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00011320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88416 -0.00958 0.00000 -0.02018 -0.02009 2.86407 R2 2.87795 -0.12255 0.00000 -0.19971 -0.19946 2.67849 R3 2.02201 -0.00701 0.00000 -0.00884 -0.00884 2.01317 R4 2.88417 0.01313 0.00000 0.02328 0.02322 2.90739 R5 2.11840 -0.00232 0.00000 -0.00335 -0.00335 2.11506 R6 2.88414 0.01252 0.00000 0.02137 0.02132 2.90545 R7 2.88416 -0.00953 0.00000 -0.02022 -0.02011 2.86404 R8 2.88416 0.01519 0.00000 0.02576 0.02576 2.90992 R9 2.11842 -0.00245 0.00000 -0.00353 -0.00353 2.11489 R10 2.88415 0.01323 0.00000 0.02250 0.02245 2.90660 R11 2.02201 -0.00672 0.00000 -0.00847 -0.00847 2.01354 R12 2.11616 -0.00124 0.00000 -0.00178 -0.00178 2.11437 R13 2.87795 -0.00091 0.00000 0.00845 0.00846 2.88641 R14 2.70231 0.00365 0.00000 0.00382 0.00374 2.70605 R15 2.11614 -0.00135 0.00000 -0.00194 -0.00194 2.11420 R16 2.70231 -0.00515 0.00000 -0.00539 -0.00525 2.69706 R17 2.11617 -0.00650 0.00000 -0.00933 -0.00933 2.10684 R18 2.11615 -0.00660 0.00000 -0.00947 -0.00947 2.10668 R19 2.87796 0.00718 0.00000 0.01827 0.01811 2.89607 R20 2.11616 -0.00645 0.00000 -0.00926 -0.00926 2.10691 R21 2.11615 -0.00660 0.00000 -0.00947 -0.00947 2.10668 R22 2.70231 -0.00977 0.00000 -0.01191 -0.01206 2.69024 R23 3.21173 -0.08330 0.00000 -0.17903 -0.17904 3.03269 R24 2.02201 0.00922 0.00000 0.01162 0.01162 2.03363 R25 2.02201 0.00872 0.00000 0.01100 0.01100 2.03301 A1 1.91767 0.01864 0.00000 0.03474 0.03492 1.95259 A2 2.18276 -0.00938 0.00000 -0.01751 -0.01761 2.16515 A3 2.18276 -0.00926 0.00000 -0.01723 -0.01732 2.16543 A4 1.90352 -0.00589 0.00000 -0.00582 -0.00597 1.89755 A5 1.91765 0.00913 0.00000 0.01219 0.01229 1.92994 A6 1.90361 -0.00743 0.00000 -0.01108 -0.01109 1.89252 A7 1.91767 -0.00310 0.00000 -0.00126 -0.00125 1.91643 A8 1.90352 0.00883 0.00000 0.00039 0.00043 1.90396 A9 1.91767 -0.00160 0.00000 0.00534 0.00528 1.92295 A10 1.90353 -0.00560 0.00000 -0.00566 -0.00574 1.89779 A11 1.91767 0.00943 0.00000 0.01280 0.01289 1.93056 A12 1.90355 -0.00803 0.00000 -0.01217 -0.01219 1.89135 A13 1.91768 -0.00398 0.00000 -0.00348 -0.00351 1.91418 A14 1.90358 0.00982 0.00000 0.00358 0.00363 1.90721 A15 1.91763 -0.00169 0.00000 0.00472 0.00468 1.92232 A16 1.91766 0.01884 0.00000 0.03498 0.03518 1.95284 A17 2.18276 -0.00943 0.00000 -0.01752 -0.01762 2.16514 A18 2.18276 -0.00941 0.00000 -0.01747 -0.01757 2.16520 A19 1.91064 0.00219 0.00000 0.01119 0.01111 1.92175 A20 1.91766 -0.00487 0.00000 -0.00551 -0.00564 1.91202 A21 1.91071 0.00934 0.00000 0.01169 0.01129 1.92200 A22 1.92430 0.00978 0.00000 0.01994 0.01990 1.94420 A23 1.87568 -0.00091 0.00000 -0.00127 -0.00118 1.87450 A24 1.92435 -0.01530 0.00000 -0.03562 -0.03555 1.88880 A25 1.91767 -0.00845 0.00000 -0.01271 -0.01285 1.90482 A26 1.91071 0.00268 0.00000 0.01035 0.01039 1.92111 A27 1.91063 0.01022 0.00000 0.01279 0.01258 1.92321 A28 1.92436 0.00956 0.00000 0.01693 0.01699 1.94134 A29 1.92431 -0.01113 0.00000 -0.02257 -0.02240 1.90191 A30 1.87566 -0.00257 0.00000 -0.00428 -0.00439 1.87127 A31 1.91065 0.00280 0.00000 0.00732 0.00734 1.91799 A32 1.91069 0.00247 0.00000 0.00055 0.00050 1.91120 A33 1.91766 -0.00779 0.00000 -0.01015 -0.01024 1.90742 A34 1.87565 -0.00265 0.00000 -0.00596 -0.00595 1.86970 A35 1.92434 0.00854 0.00000 0.01377 0.01388 1.93821 A36 1.92436 -0.00319 0.00000 -0.00531 -0.00539 1.91897 A37 1.91767 -0.00819 0.00000 -0.01105 -0.01114 1.90653 A38 1.91068 0.00322 0.00000 0.00809 0.00814 1.91883 A39 1.91069 0.00226 0.00000 0.00011 0.00006 1.91074 A40 1.92436 0.00854 0.00000 0.01382 0.01392 1.93828 A41 1.92433 -0.00293 0.00000 -0.00485 -0.00492 1.91942 A42 1.87561 -0.00269 0.00000 -0.00590 -0.00589 1.86971 A43 1.91114 0.00146 0.00000 0.00582 0.00553 1.91667 A44 1.78486 0.01937 0.00000 0.04050 0.04070 1.82556 A45 1.85916 0.00503 0.00000 0.01112 0.01096 1.87012 A46 1.92068 0.00538 0.00000 0.01298 0.01305 1.93373 A47 1.92068 0.00035 0.00000 0.00395 0.00383 1.92451 A48 1.92068 -0.01067 0.00000 -0.03168 -0.03173 1.88895 A49 1.92068 -0.01214 0.00000 -0.03160 -0.03166 1.88902 A50 1.92112 0.01166 0.00000 0.03399 0.03350 1.95461 D1 -1.03920 0.00023 0.00000 0.00818 0.00820 -1.03100 D2 3.14105 0.00211 0.00000 0.00587 0.00594 -3.13620 D3 1.03806 0.00310 0.00000 -0.00127 -0.00111 1.03695 D4 2.10239 -0.00115 0.00000 0.00429 0.00425 2.10664 D5 -0.00055 0.00073 0.00000 0.00198 0.00199 0.00144 D6 -2.10353 0.00172 0.00000 -0.00516 -0.00506 -2.10859 D7 0.00091 0.00033 0.00000 0.00069 0.00069 0.00160 D8 -3.14068 -0.00113 0.00000 -0.00338 -0.00344 3.13907 D9 -3.14068 0.00171 0.00000 0.00458 0.00464 -3.13604 D10 0.00091 0.00025 0.00000 0.00051 0.00052 0.00143 D11 -3.12947 -0.00571 0.00000 -0.00840 -0.00849 -3.13796 D12 1.03812 -0.01613 0.00000 -0.03672 -0.03680 1.00132 D13 -1.07758 -0.00008 0.00000 0.00340 0.00347 -1.07410 D14 -1.02655 -0.00008 0.00000 0.00216 0.00210 -1.02445 D15 3.14104 -0.01050 0.00000 -0.02615 -0.02621 3.11483 D16 1.02534 0.00555 0.00000 0.01397 0.01406 1.03940 D17 1.07640 0.00156 0.00000 0.00819 0.00810 1.08450 D18 -1.03920 -0.00887 0.00000 -0.02013 -0.02021 -1.05941 D19 3.12829 0.00719 0.00000 0.01999 0.02006 -3.13484 D20 -1.03907 0.01338 0.00000 0.02931 0.02942 -1.00965 D21 3.12841 0.00595 0.00000 0.01403 0.01409 -3.14068 D22 1.07660 0.00601 0.00000 0.01639 0.01644 1.09305 D23 1.03819 0.00707 0.00000 0.01600 0.01605 1.05424 D24 -1.07751 -0.00036 0.00000 0.00072 0.00072 -1.07679 D25 -3.12932 -0.00030 0.00000 0.00308 0.00307 -3.12625 D26 3.14114 0.00779 0.00000 0.01797 0.01804 -3.12400 D27 1.02544 0.00035 0.00000 0.00270 0.00272 1.02816 D28 -1.02637 0.00042 0.00000 0.00506 0.00507 -1.02130 D29 1.03811 0.00074 0.00000 -0.00510 -0.00510 1.03301 D30 -2.10348 0.00219 0.00000 -0.00103 -0.00097 -2.10446 D31 3.14108 -0.00185 0.00000 -0.00504 -0.00511 3.13597 D32 -0.00051 -0.00040 0.00000 -0.00097 -0.00098 -0.00149 D33 -1.03919 -0.00314 0.00000 0.00103 0.00087 -1.03832 D34 2.10240 -0.00169 0.00000 0.00510 0.00500 2.10740 D35 -1.03920 0.01454 0.00000 0.03056 0.03059 -1.00861 D36 3.12827 0.00635 0.00000 0.01106 0.01113 3.13940 D37 1.07641 0.00194 0.00000 0.00274 0.00277 1.07919 D38 3.14103 0.00890 0.00000 0.02051 0.02050 -3.12165 D39 1.02531 0.00071 0.00000 0.00101 0.00104 1.02635 D40 -1.02654 -0.00371 0.00000 -0.00731 -0.00732 -1.03386 D41 1.03808 0.00730 0.00000 0.01462 0.01464 1.05273 D42 -1.07764 -0.00089 0.00000 -0.00488 -0.00482 -1.08245 D43 -3.12949 -0.00530 0.00000 -0.01320 -0.01318 3.14052 D44 -3.12936 -0.00576 0.00000 -0.01353 -0.01358 3.14025 D45 -1.07751 -0.00589 0.00000 -0.01616 -0.01620 -1.09371 D46 1.03819 -0.01319 0.00000 -0.02881 -0.02892 1.00927 D47 1.07656 -0.00003 0.00000 -0.00165 -0.00167 1.07489 D48 3.12840 -0.00016 0.00000 -0.00427 -0.00428 3.12412 D49 -1.03909 -0.00746 0.00000 -0.01692 -0.01700 -1.05609 D50 -1.02642 -0.00023 0.00000 -0.00250 -0.00253 -1.02895 D51 1.02542 -0.00036 0.00000 -0.00513 -0.00514 1.02028 D52 3.14112 -0.00765 0.00000 -0.01778 -0.01786 3.12326 D53 0.00090 0.00093 0.00000 0.00366 0.00366 0.00457 D54 2.10841 0.00494 0.00000 0.01917 0.01912 2.12753 D55 -2.10647 0.00079 0.00000 0.01039 0.01013 -2.09635 D56 -2.10647 -0.00492 0.00000 -0.01947 -0.01949 -2.12597 D57 0.00104 -0.00091 0.00000 -0.00395 -0.00403 -0.00300 D58 2.06934 -0.00506 0.00000 -0.01273 -0.01303 2.05631 D59 2.10839 -0.00038 0.00000 -0.00817 -0.00800 2.10040 D60 -2.06728 0.00363 0.00000 0.00734 0.00746 -2.05982 D61 0.00102 -0.00052 0.00000 -0.00144 -0.00153 -0.00051 D62 2.24080 -0.00949 0.00000 -0.02276 -0.02295 2.21785 D63 -1.96870 -0.00221 0.00000 -0.00364 -0.00392 -1.97263 D64 0.12915 0.00025 0.00000 -0.00085 -0.00088 0.12828 D65 -2.21770 0.00870 0.00000 0.01832 0.01834 -2.19936 D66 -0.10612 -0.00226 0.00000 -0.00354 -0.00369 -0.10980 D67 1.99177 0.00132 0.00000 0.00132 0.00139 1.99316 D68 0.00078 -0.00027 0.00000 -0.00049 -0.00049 0.00029 D69 2.10825 0.00393 0.00000 0.01131 0.01131 2.11956 D70 -2.10668 0.00408 0.00000 0.00959 0.00958 -2.09710 D71 -2.10662 -0.00420 0.00000 -0.01186 -0.01187 -2.11849 D72 0.00085 -0.00001 0.00000 -0.00006 -0.00007 0.00078 D73 2.06910 0.00015 0.00000 -0.00177 -0.00179 2.06731 D74 2.10826 -0.00425 0.00000 -0.00975 -0.00975 2.09851 D75 -2.06745 -0.00006 0.00000 0.00204 0.00205 -2.06540 D76 0.00080 0.00009 0.00000 0.00033 0.00033 0.00113 D77 -0.18831 -0.00332 0.00000 -0.00544 -0.00546 -0.19377 D78 1.89326 -0.01020 0.00000 -0.02975 -0.02992 1.86334 D79 -2.26988 0.00807 0.00000 0.02370 0.02395 -2.24593 D80 0.18217 0.00365 0.00000 0.00538 0.00554 0.18770 D81 -1.89940 0.00009 0.00000 0.00061 0.00100 -1.89840 D82 2.26374 0.00039 0.00000 -0.00060 -0.00080 2.26294 Item Value Threshold Converged? Maximum Force 0.122553 0.000450 NO RMS Force 0.013691 0.000300 NO Maximum Displacement 0.145815 0.001800 NO RMS Displacement 0.031046 0.001200 NO Predicted change in Energy=-4.282028D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.692903 2.107087 -0.892339 2 6 0 -0.740678 1.181556 -0.161790 3 6 0 0.383240 3.369147 -0.824439 4 6 0 -1.067749 3.324896 -1.259956 5 6 0 0.458918 0.883913 -1.077996 6 1 0 1.176367 0.197899 -0.561720 7 6 0 1.132502 2.194478 -1.480144 8 1 0 2.208746 2.207197 -1.174820 9 1 0 0.857034 4.335896 -1.130082 10 1 0 -1.254288 0.225829 0.112961 11 6 0 0.435144 3.214131 0.704957 12 1 0 1.493840 3.241832 1.053350 13 1 0 -0.090699 4.072439 1.184112 14 6 0 -0.241318 1.898025 1.103603 15 1 0 0.463562 1.238149 1.661069 16 1 0 -1.103746 2.102656 1.779728 17 8 0 0.017015 0.223643 -2.269350 18 8 0 1.095156 2.318289 -2.901496 19 6 0 0.500500 0.918542 -3.413919 20 1 0 1.294983 0.368435 -3.887502 21 1 0 -0.307553 1.124723 -4.093575 22 1 0 -1.557981 4.113027 -1.783261 23 1 0 -2.708880 1.869200 -1.107068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515600 0.000000 3 C 2.430591 2.547125 0.000000 4 C 1.417398 2.430401 1.515586 0.000000 5 C 2.482128 1.538524 2.499281 2.884825 0.000000 6 H 3.462227 2.191480 3.279464 3.911738 1.118879 7 C 2.887224 2.504570 1.539866 2.483431 1.527423 8 H 3.913142 3.282875 2.192114 3.462934 2.195986 9 H 3.395038 3.666078 1.119152 2.178021 3.475255 10 H 2.177647 1.119240 3.666151 3.394689 2.187814 11 C 2.881924 2.503032 1.538108 2.476254 2.934179 12 H 3.902394 3.273281 2.185345 3.452538 3.342676 13 H 3.277394 3.254401 2.180256 2.736222 3.947900 14 C 2.476810 1.537500 2.504320 2.881901 2.505620 15 H 3.453301 2.185454 3.274958 3.902795 2.761880 16 H 2.736251 2.179388 3.255274 3.276407 3.477620 17 O 2.892636 2.435879 3.480817 3.437057 1.431977 18 O 3.443050 3.488329 2.434192 2.895871 2.405699 19 C 3.547115 3.490852 3.567159 3.590195 2.336550 20 H 4.573989 4.322732 4.383822 4.607294 2.976246 21 H 3.623830 3.955978 4.025156 3.667159 3.120766 22 H 2.199031 3.448285 2.289331 1.065517 3.872009 23 H 1.065321 2.289154 3.448323 2.199031 3.317617 6 7 8 9 10 6 H 0.000000 7 C 2.198126 0.000000 8 H 2.340721 1.118787 0.000000 9 H 4.189037 2.187258 2.522000 0.000000 10 H 2.522708 3.479990 4.192470 4.784923 0.000000 11 C 3.354331 2.510113 2.773651 2.191738 3.483474 12 H 3.460458 2.765159 2.558574 2.523861 4.187220 13 H 4.434574 3.481554 3.785648 2.514577 4.159052 14 C 2.770120 2.941261 3.360002 3.484098 2.191739 15 H 2.555582 3.351009 3.467994 4.188243 2.524369 16 H 3.782775 3.954238 4.439919 4.159208 2.514608 17 O 2.064162 2.398198 3.152169 4.349045 2.700301 18 O 3.158671 1.427223 2.057628 2.695431 4.357204 19 C 3.018471 2.401443 3.097144 4.125692 3.999752 20 H 3.332263 3.025922 3.402153 4.851382 4.745822 21 H 3.941449 3.169883 4.002829 4.522188 4.404459 22 H 4.929203 3.318344 4.265046 2.511694 4.335688 23 H 4.264481 3.873139 4.929693 4.335996 2.510972 11 12 13 14 15 11 C 0.000000 12 H 1.114891 0.000000 13 H 1.114806 1.793815 0.000000 14 C 1.532532 2.195249 2.181110 0.000000 15 H 2.195327 2.333568 2.927097 1.114927 0.000000 16 H 2.181442 2.927935 2.293702 1.114809 1.793852 17 O 4.238438 4.725550 5.172160 3.774534 4.083727 18 O 3.774209 4.080770 4.601683 4.243066 4.731026 19 C 4.715840 5.132338 5.607002 4.681634 5.085176 20 H 5.470648 5.719088 6.431254 5.441599 5.677526 21 H 5.286126 5.849616 6.048969 5.254811 5.807186 22 H 3.312369 4.256636 3.310568 3.869601 4.920870 23 H 3.870034 4.920811 4.118086 3.313119 4.257370 16 17 18 19 20 16 H 0.000000 17 O 4.602372 0.000000 18 O 5.176439 2.439168 0.000000 19 C 5.563246 1.423616 1.604832 0.000000 20 H 6.393662 2.067023 2.194099 1.076151 0.000000 21 H 6.007159 2.060360 2.193911 1.075821 1.783973 22 H 4.116164 4.224240 3.392737 4.135350 5.156472 23 H 3.311276 3.389582 4.229935 4.065149 5.100395 21 22 23 21 H 0.000000 22 H 3.978829 0.000000 23 H 3.903824 2.610855 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.670533 -0.723520 1.469651 2 6 0 0.729031 -1.278998 0.060728 3 6 0 0.776922 1.267606 0.079733 4 6 0 0.698438 0.693564 1.480203 5 6 0 -0.472581 -0.738321 -0.733535 6 1 0 -0.454178 -1.137871 -1.778480 7 6 0 -0.448520 0.788856 -0.720441 8 1 0 -0.414155 1.202430 -1.759411 9 1 0 0.791876 2.386173 0.112681 10 1 0 0.700102 -2.397739 0.077437 11 6 0 2.057685 0.740295 -0.589120 12 1 0 2.140227 1.146851 -1.623954 13 1 0 2.948280 1.099872 -0.023138 14 6 0 2.028920 -0.791927 -0.600300 15 1 0 2.097241 -1.186259 -1.640922 16 1 0 2.904453 -1.193356 -0.038966 17 8 0 -1.696955 -1.172010 -0.130723 18 8 0 -1.649459 1.266646 -0.115109 19 6 0 -2.537829 -0.049889 0.115156 20 1 0 -3.358745 -0.027948 -0.580341 21 1 0 -2.875278 -0.053827 1.136677 22 1 0 0.664264 1.284426 2.366228 23 1 0 0.611620 -1.325823 2.346389 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0338578 1.1386663 1.0207794 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.7947569829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\endo_pdt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000433 -0.001213 -0.005855 Ang= 0.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.878014807008E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.041665532 0.069811663 -0.018270850 2 6 -0.027559189 -0.012346369 -0.003022045 3 6 -0.008276385 0.025104882 -0.012635969 4 6 -0.031389555 -0.073114518 0.024967720 5 6 0.006962543 -0.011054660 0.015982201 6 1 -0.002824369 -0.002035146 -0.004371824 7 6 0.016157510 0.010604232 0.000190380 8 1 -0.001230358 0.000908039 -0.004018159 9 1 -0.000752159 -0.002594293 -0.000135477 10 1 0.001415055 0.001749645 -0.001337425 11 6 0.006269926 0.004622625 0.007238075 12 1 -0.005535451 0.000831630 -0.000461498 13 1 0.003731498 -0.002710164 -0.001851565 14 6 0.002424597 -0.003656252 0.009737125 15 1 -0.004108051 0.003623951 -0.001242947 16 1 0.003851385 -0.002341208 -0.001981388 17 8 0.002702517 0.003988738 -0.009576362 18 8 -0.026027664 -0.066241738 -0.020685453 19 6 0.017194097 0.047240977 0.019207347 20 1 0.011582323 0.000030989 0.001984901 21 1 -0.007891954 0.008366164 0.000151264 22 1 0.002428912 0.002742134 -0.000968960 23 1 -0.000790760 -0.003531322 0.001100911 ------------------------------------------------------------------- Cartesian Forces: Max 0.073114518 RMS 0.019293192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061788131 RMS 0.008091649 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= -4.38D-02 DEPred=-4.28D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.21D-01 DXNew= 5.0454D-01 9.6355D-01 Trust test= 1.02D+00 RLast= 3.21D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00430 0.00441 0.00499 0.00764 0.00966 Eigenvalues --- 0.01211 0.02125 0.02944 0.03215 0.03810 Eigenvalues --- 0.04457 0.04568 0.04662 0.04959 0.05013 Eigenvalues --- 0.05106 0.05198 0.05541 0.06584 0.06828 Eigenvalues --- 0.07299 0.07697 0.07816 0.07840 0.08275 Eigenvalues --- 0.08560 0.09025 0.09704 0.09848 0.10639 Eigenvalues --- 0.11617 0.11839 0.12276 0.14093 0.15999 Eigenvalues --- 0.16451 0.16495 0.18539 0.21474 0.24852 Eigenvalues --- 0.25712 0.27188 0.27552 0.27721 0.29294 Eigenvalues --- 0.29737 0.29805 0.31285 0.31461 0.31489 Eigenvalues --- 0.31572 0.31581 0.31582 0.31582 0.31582 Eigenvalues --- 0.33546 0.37157 0.37230 0.37230 0.37838 Eigenvalues --- 0.38673 0.39828 0.42096 RFO step: Lambda=-9.06072397D-03 EMin= 4.29858225D-03 Quartic linear search produced a step of 0.92136. Iteration 1 RMS(Cart)= 0.02765884 RMS(Int)= 0.00899211 Iteration 2 RMS(Cart)= 0.01105421 RMS(Int)= 0.00027120 Iteration 3 RMS(Cart)= 0.00005865 RMS(Int)= 0.00026871 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00026871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86407 -0.00004 -0.01851 0.03394 0.01551 2.87958 R2 2.67849 -0.06179 -0.18377 0.01940 -0.16419 2.51430 R3 2.01317 0.00132 -0.00815 0.02427 0.01612 2.02929 R4 2.90739 0.00625 0.02140 -0.00444 0.01699 2.92438 R5 2.11506 -0.00247 -0.00308 -0.00751 -0.01059 2.10446 R6 2.90545 0.00695 0.01964 0.00061 0.02015 2.92560 R7 2.86404 -0.00006 -0.01853 0.03326 0.01479 2.87884 R8 2.90992 0.00744 0.02374 -0.00334 0.02045 2.93038 R9 2.11489 -0.00252 -0.00325 -0.00743 -0.01068 2.10421 R10 2.90660 0.00698 0.02068 -0.00147 0.01911 2.92571 R11 2.01354 0.00139 -0.00781 0.02386 0.01606 2.02959 R12 2.11437 -0.00258 -0.00164 -0.01140 -0.01304 2.10133 R13 2.88641 0.00361 0.00780 0.02626 0.03462 2.92103 R14 2.70605 0.00334 0.00344 0.00714 0.01033 2.71637 R15 2.11420 -0.00227 -0.00179 -0.00924 -0.01103 2.10317 R16 2.69706 0.00051 -0.00484 0.01525 0.01090 2.70796 R17 2.10684 -0.00538 -0.00859 -0.01195 -0.02054 2.08630 R18 2.10668 -0.00464 -0.00872 -0.00731 -0.01603 2.09064 R19 2.89607 0.00636 0.01668 0.00995 0.02632 2.92239 R20 2.10691 -0.00536 -0.00853 -0.01200 -0.02052 2.08638 R21 2.10668 -0.00461 -0.00873 -0.00712 -0.01585 2.09084 R22 2.69024 -0.00146 -0.01112 0.01345 0.00178 2.69202 R23 3.03269 -0.06179 -0.16496 -0.15303 -0.31814 2.71455 R24 2.03363 0.00766 0.01071 0.01512 0.02583 2.05946 R25 2.03301 0.00744 0.01014 0.01524 0.02537 2.05838 A1 1.95259 0.01026 0.03218 0.00814 0.04057 1.99317 A2 2.16515 -0.00869 -0.01622 -0.04382 -0.06017 2.10498 A3 2.16543 -0.00158 -0.01596 0.03569 0.01960 2.18503 A4 1.89755 -0.00220 -0.00550 -0.00081 -0.00703 1.89052 A5 1.92994 0.00486 0.01132 0.02161 0.03304 1.96298 A6 1.89252 -0.00380 -0.01022 -0.00306 -0.01370 1.87882 A7 1.91643 -0.00099 -0.00115 0.00274 0.00168 1.91810 A8 1.90396 0.00133 0.00040 -0.03079 -0.03058 1.87338 A9 1.92295 0.00069 0.00487 0.00938 0.01413 1.93708 A10 1.89779 -0.00208 -0.00528 -0.00067 -0.00659 1.89121 A11 1.93056 0.00499 0.01188 0.02195 0.03394 1.96450 A12 1.89135 -0.00401 -0.01123 -0.00188 -0.01354 1.87781 A13 1.91418 -0.00141 -0.00323 0.00429 0.00109 1.91527 A14 1.90721 0.00187 0.00335 -0.03315 -0.02999 1.87723 A15 1.92232 0.00058 0.00432 0.00857 0.01277 1.93509 A16 1.95284 0.01040 0.03241 0.00797 0.04061 1.99345 A17 2.16514 -0.00168 -0.01624 0.03592 0.01956 2.18471 A18 2.16520 -0.00873 -0.01619 -0.04386 -0.06017 2.10503 A19 1.92175 0.00116 0.01024 -0.00021 0.00943 1.93119 A20 1.91202 -0.00185 -0.00520 0.01011 0.00452 1.91654 A21 1.92200 0.00509 0.01040 -0.00430 0.00537 1.92737 A22 1.94420 0.00585 0.01834 0.01316 0.03124 1.97544 A23 1.87450 -0.00001 -0.00109 -0.00140 -0.00206 1.87245 A24 1.88880 -0.01030 -0.03275 -0.01808 -0.05063 1.83817 A25 1.90482 -0.00363 -0.01184 0.01306 0.00098 1.90580 A26 1.92111 0.00121 0.00958 -0.00146 0.00778 1.92889 A27 1.92321 0.00607 0.01159 -0.00346 0.00722 1.93043 A28 1.94134 0.00586 0.01565 0.01623 0.03163 1.97298 A29 1.90191 -0.00838 -0.02064 -0.02493 -0.04497 1.85694 A30 1.87127 -0.00105 -0.00404 -0.00014 -0.00390 1.86736 A31 1.91799 0.00146 0.00677 -0.00442 0.00235 1.92034 A32 1.91120 0.00066 0.00046 -0.00421 -0.00378 1.90741 A33 1.90742 -0.00314 -0.00943 0.01413 0.00455 1.91198 A34 1.86970 -0.00135 -0.00548 -0.00129 -0.00675 1.86295 A35 1.93821 0.00435 0.01278 -0.00597 0.00689 1.94510 A36 1.91897 -0.00194 -0.00497 0.00132 -0.00368 1.91528 A37 1.90653 -0.00337 -0.01026 0.01415 0.00375 1.91028 A38 1.91883 0.00167 0.00750 -0.00442 0.00308 1.92190 A39 1.91074 0.00061 0.00005 -0.00316 -0.00314 1.90760 A40 1.93828 0.00436 0.01283 -0.00581 0.00710 1.94538 A41 1.91942 -0.00183 -0.00453 0.00063 -0.00396 1.91546 A42 1.86971 -0.00139 -0.00543 -0.00181 -0.00722 1.86249 A43 1.91667 -0.00095 0.00510 -0.00964 -0.00558 1.91108 A44 1.82556 0.01385 0.03750 0.03318 0.07124 1.89680 A45 1.87012 0.00557 0.01010 0.02359 0.03323 1.90335 A46 1.93373 0.00124 0.01203 -0.02512 -0.01282 1.92091 A47 1.92451 -0.00133 0.00353 -0.02036 -0.01665 1.90786 A48 1.88895 -0.00638 -0.02924 0.00888 -0.02036 1.86859 A49 1.88902 -0.00713 -0.02917 0.00843 -0.02039 1.86863 A50 1.95461 0.00763 0.03086 0.00691 0.03725 1.99187 D1 -1.03100 0.00196 0.00756 0.01867 0.02628 -1.00472 D2 -3.13620 0.00159 0.00548 0.00248 0.00805 -3.12815 D3 1.03695 0.00017 -0.00102 -0.02037 -0.02114 1.01581 D4 2.10664 0.00099 0.00391 0.02374 0.02760 2.13424 D5 0.00144 0.00062 0.00183 0.00756 0.00937 0.01081 D6 -2.10859 -0.00080 -0.00466 -0.01529 -0.01982 -2.12842 D7 0.00160 0.00012 0.00063 -0.00146 -0.00085 0.00075 D8 3.13907 -0.00089 -0.00317 0.00510 0.00193 3.14100 D9 -3.13604 0.00111 0.00428 -0.00633 -0.00204 -3.13807 D10 0.00143 0.00010 0.00047 0.00024 0.00075 0.00218 D11 -3.13796 -0.00323 -0.00782 0.00911 0.00140 -3.13656 D12 1.00132 -0.01009 -0.03390 -0.01394 -0.04782 0.95350 D13 -1.07410 0.00058 0.00320 0.00463 0.00806 -1.06605 D14 -1.02445 0.00076 0.00194 0.03681 0.03868 -0.98577 D15 3.11483 -0.00611 -0.02415 0.01375 -0.01054 3.10429 D16 1.03940 0.00457 0.01296 0.03233 0.04534 1.08474 D17 1.08450 0.00184 0.00746 0.03076 0.03806 1.12256 D18 -1.05941 -0.00503 -0.01862 0.00770 -0.01116 -1.07057 D19 -3.13484 0.00565 0.01848 0.02628 0.04472 -3.09011 D20 -1.00965 0.00827 0.02710 0.01724 0.04430 -0.96536 D21 -3.14068 0.00397 0.01298 0.01811 0.03099 -3.10968 D22 1.09305 0.00432 0.01515 0.02478 0.03982 1.13287 D23 1.05424 0.00422 0.01478 -0.00286 0.01219 1.06643 D24 -1.07679 -0.00008 0.00067 -0.00198 -0.00111 -1.07790 D25 -3.12625 0.00026 0.00283 0.00468 0.00771 -3.11853 D26 -3.12400 0.00427 0.01662 -0.01312 0.00354 -3.12046 D27 1.02816 -0.00003 0.00250 -0.01224 -0.00976 1.01840 D28 -1.02130 0.00031 0.00467 -0.00558 -0.00094 -1.02224 D29 1.03301 -0.00144 -0.00470 -0.01953 -0.02429 1.00872 D30 -2.10446 -0.00045 -0.00090 -0.02632 -0.02715 -2.13160 D31 3.13597 -0.00144 -0.00470 -0.00116 -0.00594 3.13004 D32 -0.00149 -0.00045 -0.00090 -0.00795 -0.00879 -0.01028 D33 -1.03832 -0.00023 0.00080 0.02160 0.02217 -1.01616 D34 2.10740 0.00076 0.00460 0.01481 0.01931 2.12671 D35 -1.00861 0.00921 0.02819 0.01938 0.04739 -0.96121 D36 3.13940 0.00352 0.01026 -0.00838 0.00184 3.14124 D37 1.07919 0.00037 0.00256 -0.00520 -0.00264 1.07655 D38 -3.12165 0.00526 0.01889 -0.00973 0.00912 -3.11253 D39 1.02635 -0.00043 0.00096 -0.03748 -0.03643 0.98992 D40 -1.03386 -0.00358 -0.00674 -0.03431 -0.04091 -1.07477 D41 1.05273 0.00425 0.01349 -0.00221 0.01132 1.06404 D42 -1.08245 -0.00144 -0.00444 -0.02997 -0.03424 -1.11669 D43 3.14052 -0.00459 -0.01214 -0.02679 -0.03871 3.10180 D44 3.14025 -0.00387 -0.01251 -0.01782 -0.03023 3.11002 D45 -1.09371 -0.00427 -0.01492 -0.02447 -0.03927 -1.13298 D46 1.00927 -0.00818 -0.02664 -0.01673 -0.04332 0.96595 D47 1.07489 -0.00011 -0.00153 0.00282 0.00108 1.07597 D48 3.12412 -0.00051 -0.00395 -0.00383 -0.00797 3.11615 D49 -1.05609 -0.00442 -0.01567 0.00392 -0.01201 -1.06810 D50 -1.02895 0.00008 -0.00233 0.01315 0.01084 -1.01811 D51 1.02028 -0.00032 -0.00474 0.00650 0.00179 1.02207 D52 3.12326 -0.00423 -0.01646 0.01425 -0.00225 3.12101 D53 0.00457 0.00051 0.00338 -0.00360 -0.00014 0.00443 D54 2.12753 0.00338 0.01762 0.01382 0.03171 2.15924 D55 -2.09635 0.00037 0.00933 0.00780 0.01690 -2.07945 D56 -2.12597 -0.00358 -0.01796 -0.01899 -0.03723 -2.16320 D57 -0.00300 -0.00071 -0.00372 -0.00157 -0.00538 -0.00838 D58 2.05631 -0.00372 -0.01200 -0.00759 -0.02019 2.03612 D59 2.10040 -0.00059 -0.00737 -0.01376 -0.02069 2.07971 D60 -2.05982 0.00228 0.00688 0.00367 0.01116 -2.04866 D61 -0.00051 -0.00074 -0.00141 -0.00236 -0.00365 -0.00416 D62 2.21785 -0.00608 -0.02115 -0.01686 -0.03754 2.18031 D63 -1.97263 -0.00178 -0.00362 -0.02042 -0.02426 -1.99689 D64 0.12828 -0.00054 -0.00081 -0.01560 -0.01600 0.11227 D65 -2.19936 0.00488 0.01690 0.01091 0.02758 -2.17178 D66 -0.10980 -0.00108 -0.00340 0.00938 0.00577 -0.10403 D67 1.99316 0.00061 0.00128 0.01472 0.01641 2.00957 D68 0.00029 -0.00011 -0.00046 -0.00022 -0.00066 -0.00038 D69 2.11956 0.00254 0.01042 -0.00008 0.01037 2.12994 D70 -2.09710 0.00237 0.00883 -0.00554 0.00331 -2.09379 D71 -2.11849 -0.00266 -0.01093 -0.00023 -0.01119 -2.12969 D72 0.00078 0.00000 -0.00006 -0.00010 -0.00016 0.00063 D73 2.06731 -0.00017 -0.00165 -0.00555 -0.00723 2.06008 D74 2.09851 -0.00245 -0.00898 0.00423 -0.00475 2.09376 D75 -2.06540 0.00020 0.00189 0.00437 0.00629 -2.05912 D76 0.00113 0.00003 0.00030 -0.00108 -0.00078 0.00034 D77 -0.19377 -0.00163 -0.00503 0.01645 0.01177 -0.18199 D78 1.86334 -0.00532 -0.02757 0.02729 -0.00039 1.86295 D79 -2.24593 0.00440 0.02206 0.00376 0.02637 -2.21956 D80 0.18770 0.00187 0.00510 -0.01503 -0.00987 0.17783 D81 -1.89840 0.00078 0.00092 -0.00314 -0.00161 -1.90001 D82 2.26294 -0.00047 -0.00073 -0.02167 -0.02273 2.24021 Item Value Threshold Converged? Maximum Force 0.061788 0.000450 NO RMS Force 0.008092 0.000300 NO Maximum Displacement 0.198948 0.001800 NO RMS Displacement 0.036256 0.001200 NO Predicted change in Energy=-2.828733D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.678826 2.132839 -0.897248 2 6 0 -0.767182 1.166054 -0.151446 3 6 0 0.375151 3.370959 -0.851468 4 6 0 -1.089639 3.270034 -1.257667 5 6 0 0.453209 0.856183 -1.051130 6 1 0 1.143940 0.147190 -0.544465 7 6 0 1.138799 2.174703 -1.476323 8 1 0 2.216606 2.213580 -1.201591 9 1 0 0.843668 4.327332 -1.176626 10 1 0 -1.285033 0.219442 0.124119 11 6 0 0.445579 3.217449 0.687511 12 1 0 1.496746 3.252193 1.023234 13 1 0 -0.069533 4.072758 1.164008 14 6 0 -0.238742 1.895778 1.107545 15 1 0 0.454795 1.240586 1.663147 16 1 0 -1.084849 2.112321 1.786796 17 8 0 0.028633 0.236521 -2.276690 18 8 0 1.069224 2.223752 -2.906783 19 6 0 0.525844 0.982508 -3.383778 20 1 0 1.340212 0.440570 -3.864214 21 1 0 -0.298849 1.230001 -4.050928 22 1 0 -1.566056 4.072059 -1.789914 23 1 0 -2.702486 1.876177 -1.095764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523807 0.000000 3 C 2.398720 2.580031 0.000000 4 C 1.330510 2.398840 1.523414 0.000000 5 C 2.489800 1.547516 2.523898 2.872232 0.000000 6 H 3.469189 2.201122 3.328360 3.905085 1.111976 7 C 2.876820 2.530896 1.550688 2.492689 1.545742 8 H 3.908138 3.332133 2.202969 3.471382 2.230412 9 H 3.355120 3.693170 1.113501 2.205022 3.495295 10 H 2.204394 1.113634 3.693242 3.354642 2.192746 11 C 2.863728 2.526432 1.548219 2.478583 2.932321 12 H 3.876269 3.295029 2.187827 3.448508 3.336588 13 H 3.256054 3.265894 2.180003 2.747634 3.940363 14 C 2.479765 1.548161 2.527994 2.864757 2.493879 15 H 3.450228 2.188956 3.296683 3.877510 2.741362 16 H 2.749059 2.180164 3.267446 3.257158 3.463716 17 O 2.900741 2.452349 3.460641 3.389859 1.437443 18 O 3.405624 3.476060 2.454006 2.911182 2.386036 19 C 3.516626 3.486197 3.484250 3.516092 2.337195 20 H 4.558646 4.330367 4.312211 4.550179 2.978750 21 H 3.558813 3.928026 3.908263 3.548153 3.115144 22 H 2.137790 3.430400 2.267268 1.074014 3.868475 23 H 1.073854 2.267468 3.430146 2.137832 3.316744 6 7 8 9 10 6 H 0.000000 7 C 2.231411 0.000000 8 H 2.419173 1.112950 0.000000 9 H 4.238323 2.193339 2.520621 0.000000 10 H 2.520345 3.501346 4.242119 4.806044 0.000000 11 C 3.381118 2.500010 2.777227 2.205747 3.507203 12 H 3.496169 2.745341 2.558663 2.534130 4.212396 13 H 4.449886 3.469011 3.778761 2.525334 4.172152 14 C 2.774618 2.941393 3.385534 3.507349 2.207250 15 H 2.558122 3.346148 3.501060 4.212307 2.537389 16 H 3.776774 3.949234 4.454247 4.172208 2.527362 17 O 2.062158 2.372679 3.138763 4.313833 2.736767 18 O 3.146147 1.432991 2.055303 2.733015 4.329683 19 C 3.023491 2.331400 3.022608 4.019997 4.020807 20 H 3.338462 2.958007 3.316806 4.751485 4.779917 21 H 3.943274 3.096431 3.926025 4.377261 4.407359 22 H 4.929485 3.318817 4.255421 2.499611 4.311050 23 H 4.253037 3.871617 4.931786 4.311601 2.498411 11 12 13 14 15 11 C 0.000000 12 H 1.104023 0.000000 13 H 1.106321 1.773803 0.000000 14 C 1.546460 2.204288 2.184277 0.000000 15 H 2.204526 2.354084 2.923227 1.104066 0.000000 16 H 2.184479 2.923520 2.293915 1.106423 1.773616 17 O 4.224484 4.705224 5.154101 3.778580 4.088041 18 O 3.780915 4.084789 4.613777 4.234757 4.714700 19 C 4.645082 5.051324 5.530504 4.646572 5.054018 20 H 5.406443 5.640645 6.361069 5.415636 5.654707 21 H 5.192006 5.749830 5.943855 5.201607 5.763571 22 H 3.303736 4.238719 3.311380 3.859175 4.901500 23 H 3.858678 4.900726 4.106578 3.305297 4.240753 16 17 18 19 20 16 H 0.000000 17 O 4.611983 0.000000 18 O 5.165475 2.330007 0.000000 19 C 5.532237 1.424556 1.436479 0.000000 20 H 6.372565 2.069325 2.042020 1.089822 0.000000 21 H 5.956115 2.059653 2.041625 1.089248 1.828821 22 H 4.106700 4.182265 3.407101 4.057311 5.092821 23 H 3.313860 3.397362 4.198380 4.056570 5.105750 21 22 23 21 H 0.000000 22 H 3.846465 0.000000 23 H 3.863678 2.568115 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.690382 -0.671644 1.469869 2 6 0 0.756253 -1.289644 0.078565 3 6 0 0.743097 1.290324 0.090825 4 6 0 0.684144 0.658837 1.475939 5 6 0 -0.450112 -0.772261 -0.741071 6 1 0 -0.442730 -1.204917 -1.765397 7 6 0 -0.464404 0.773395 -0.733407 8 1 0 -0.456507 1.214195 -1.755312 9 1 0 0.724572 2.403065 0.127549 10 1 0 0.746132 -2.402884 0.106399 11 6 0 2.032049 0.782602 -0.600407 12 1 0 2.098667 1.191830 -1.623618 13 1 0 2.914589 1.158086 -0.048973 14 6 0 2.040214 -0.763817 -0.608278 15 1 0 2.111734 -1.162188 -1.635482 16 1 0 2.926541 -1.135770 -0.060329 17 8 0 -1.684956 -1.166548 -0.119828 18 8 0 -1.698659 1.163419 -0.118622 19 6 0 -2.487834 -0.013688 0.116097 20 1 0 -3.319351 0.013197 -0.587868 21 1 0 -2.789543 0.007183 1.162519 22 1 0 0.640966 1.273338 2.355729 23 1 0 0.651112 -1.294728 2.343589 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0620240 1.1446831 1.0346574 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.2309812782 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\endo_pdt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.002129 -0.001318 -0.007497 Ang= 0.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.109805639748 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9971 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 -0.001493673 -0.012758385 0.006422567 2 6 -0.011708038 -0.004200675 -0.002647496 3 6 -0.003888935 0.009421536 -0.007331694 4 6 0.010291384 0.010004508 -0.000921698 5 6 0.003784855 -0.002729522 0.008088751 6 1 -0.001164122 -0.000849445 -0.003501334 7 6 0.007190523 0.006259364 0.011296888 8 1 -0.001116215 -0.000292114 -0.003253111 9 1 -0.002430391 -0.001671189 -0.000155419 10 1 -0.000090470 0.002543492 -0.001406705 11 6 0.000623097 -0.001456624 0.001434025 12 1 -0.001126040 -0.000333779 0.000826243 13 1 0.001208728 -0.000053540 -0.000301847 14 6 0.001564470 0.001086833 0.000769441 15 1 -0.000276115 0.001369085 0.000185494 16 1 0.000731118 -0.001026515 -0.000022047 17 8 -0.002821466 -0.007232470 0.002550893 18 8 0.001687247 0.002825676 0.000558104 19 6 0.001122140 0.005172533 -0.008442138 20 1 0.004003268 -0.005720408 -0.001389431 21 1 -0.006328395 -0.000017369 -0.002197235 22 1 0.001934725 0.003258517 -0.001407566 23 1 -0.001697694 -0.003599510 0.000845317 ------------------------------------------------------------------- Cartesian Forces: Max 0.012758385 RMS 0.004509659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016684286 RMS 0.002352065 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 2 3 DE= -2.20D-02 DEPred=-2.83D-02 R= 7.78D-01 TightC=F SS= 1.41D+00 RLast= 4.57D-01 DXNew= 8.4853D-01 1.3713D+00 Trust test= 7.78D-01 RLast= 4.57D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00431 0.00442 0.00503 0.00768 0.00945 Eigenvalues --- 0.01088 0.02110 0.02921 0.03293 0.03733 Eigenvalues --- 0.04325 0.04544 0.04698 0.04917 0.04975 Eigenvalues --- 0.05085 0.05137 0.05594 0.06733 0.06838 Eigenvalues --- 0.07525 0.07692 0.07869 0.07911 0.08416 Eigenvalues --- 0.08782 0.08851 0.09462 0.09839 0.10680 Eigenvalues --- 0.11638 0.12026 0.12272 0.15198 0.16000 Eigenvalues --- 0.16609 0.18612 0.18863 0.21942 0.24701 Eigenvalues --- 0.25712 0.27176 0.27544 0.27666 0.29580 Eigenvalues --- 0.29741 0.30350 0.31185 0.31461 0.31510 Eigenvalues --- 0.31574 0.31581 0.31582 0.31582 0.31586 Eigenvalues --- 0.35251 0.37230 0.37230 0.37301 0.37646 Eigenvalues --- 0.39145 0.40188 0.49163 RFO step: Lambda=-3.47341196D-03 EMin= 4.30778082D-03 Quartic linear search produced a step of -0.03852. Iteration 1 RMS(Cart)= 0.02063481 RMS(Int)= 0.00031701 Iteration 2 RMS(Cart)= 0.00038123 RMS(Int)= 0.00011126 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00011126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87958 -0.00522 -0.00060 -0.01860 -0.01919 2.86039 R2 2.51430 0.01668 0.00633 0.02111 0.02747 2.54176 R3 2.02929 0.00232 -0.00062 0.00560 0.00497 2.03426 R4 2.92438 0.00312 -0.00065 0.01386 0.01322 2.93760 R5 2.10446 -0.00247 0.00041 -0.00830 -0.00789 2.09657 R6 2.92560 0.00311 -0.00078 0.01255 0.01175 2.93735 R7 2.87884 -0.00514 -0.00057 -0.01841 -0.01896 2.85987 R8 2.93038 0.00179 -0.00079 0.01083 0.01006 2.94044 R9 2.10421 -0.00241 0.00041 -0.00816 -0.00775 2.09647 R10 2.92571 0.00280 -0.00074 0.01188 0.01112 2.93683 R11 2.02959 0.00227 -0.00062 0.00551 0.00489 2.03448 R12 2.10133 -0.00178 0.00050 -0.00612 -0.00562 2.09571 R13 2.92103 0.00704 -0.00133 0.02989 0.02860 2.94963 R14 2.71637 0.00500 -0.00040 0.01281 0.01243 2.72880 R15 2.10317 -0.00189 0.00042 -0.00640 -0.00598 2.09720 R16 2.70796 0.00494 -0.00042 0.01214 0.01171 2.71967 R17 2.08630 -0.00083 0.00079 -0.00451 -0.00371 2.08259 R18 2.09064 -0.00073 0.00062 -0.00403 -0.00342 2.08723 R19 2.92239 0.00243 -0.00101 0.00900 0.00791 2.93030 R20 2.08638 -0.00089 0.00079 -0.00468 -0.00389 2.08249 R21 2.09084 -0.00077 0.00061 -0.00414 -0.00353 2.08730 R22 2.69202 0.00785 -0.00007 0.01507 0.01501 2.70703 R23 2.71455 0.00711 0.01226 -0.00676 0.00548 2.72004 R24 2.05946 0.00645 -0.00100 0.01889 0.01790 2.07736 R25 2.05838 0.00613 -0.00098 0.01800 0.01702 2.07540 A1 1.99317 -0.00023 -0.00156 0.01145 0.00993 2.00310 A2 2.10498 -0.00326 0.00232 -0.02758 -0.02536 2.07962 A3 2.18503 0.00349 -0.00076 0.01608 0.01522 2.20025 A4 1.89052 0.00106 0.00027 -0.00295 -0.00280 1.88772 A5 1.96298 -0.00072 -0.00127 -0.00169 -0.00293 1.96005 A6 1.87882 -0.00045 0.00053 -0.00754 -0.00707 1.87175 A7 1.91810 0.00052 -0.00006 0.01036 0.01033 1.92844 A8 1.87338 -0.00222 0.00118 -0.01631 -0.01513 1.85825 A9 1.93708 0.00170 -0.00054 0.01664 0.01612 1.95320 A10 1.89121 0.00081 0.00025 -0.00341 -0.00330 1.88791 A11 1.96450 -0.00086 -0.00131 -0.00212 -0.00341 1.96109 A12 1.87781 -0.00016 0.00052 -0.00596 -0.00553 1.87228 A13 1.91527 0.00081 -0.00004 0.01140 0.01141 1.92668 A14 1.87723 -0.00250 0.00116 -0.01957 -0.01842 1.85881 A15 1.93509 0.00177 -0.00049 0.01804 0.01759 1.95268 A16 1.99345 -0.00017 -0.00156 0.01168 0.01018 2.00363 A17 2.18471 0.00346 -0.00075 0.01592 0.01505 2.19975 A18 2.10503 -0.00328 0.00232 -0.02761 -0.02540 2.07963 A19 1.93119 0.00142 -0.00036 0.02178 0.02110 1.95228 A20 1.91654 -0.00038 -0.00017 0.00179 0.00163 1.91816 A21 1.92737 -0.00114 -0.00021 -0.01646 -0.01655 1.91082 A22 1.97544 0.00008 -0.00120 0.01418 0.01268 1.98812 A23 1.87245 -0.00102 0.00008 -0.02331 -0.02310 1.84935 A24 1.83817 0.00092 0.00195 -0.00079 0.00105 1.83921 A25 1.90580 0.00135 -0.00004 0.00854 0.00842 1.91422 A26 1.92889 0.00084 -0.00030 0.02160 0.02094 1.94983 A27 1.93043 -0.00066 -0.00028 -0.01321 -0.01349 1.91694 A28 1.97298 0.00008 -0.00122 0.01452 0.01278 1.98575 A29 1.85694 -0.00161 0.00173 -0.01659 -0.01491 1.84203 A30 1.86736 -0.00016 0.00015 -0.01758 -0.01718 1.85018 A31 1.92034 0.00052 -0.00009 0.00600 0.00592 1.92626 A32 1.90741 -0.00065 0.00015 -0.00213 -0.00200 1.90542 A33 1.91198 0.00106 -0.00018 0.00829 0.00810 1.92008 A34 1.86295 -0.00018 0.00026 -0.00881 -0.00855 1.85440 A35 1.94510 -0.00078 -0.00027 -0.00816 -0.00839 1.93671 A36 1.91528 -0.00002 0.00014 0.00445 0.00452 1.91980 A37 1.91028 0.00146 -0.00014 0.00966 0.00950 1.91978 A38 1.92190 0.00029 -0.00012 0.00542 0.00534 1.92725 A39 1.90760 -0.00070 0.00012 -0.00267 -0.00259 1.90501 A40 1.94538 -0.00086 -0.00027 -0.00797 -0.00824 1.93715 A41 1.91546 -0.00015 0.00015 0.00392 0.00402 1.91947 A42 1.86249 -0.00010 0.00028 -0.00878 -0.00850 1.85399 A43 1.91108 0.00081 0.00022 0.00920 0.00920 1.92028 A44 1.89680 0.00271 -0.00274 0.02558 0.02263 1.91943 A45 1.90335 -0.00268 -0.00128 -0.00971 -0.01121 1.89215 A46 1.92091 -0.00235 0.00049 -0.01884 -0.01839 1.90252 A47 1.90786 -0.00140 0.00064 -0.01538 -0.01469 1.89317 A48 1.86859 0.00268 0.00078 0.01172 0.01243 1.88102 A49 1.86863 0.00266 0.00079 0.01240 0.01300 1.88163 A50 1.99187 0.00112 -0.00144 0.02019 0.01848 2.01035 D1 -1.00472 0.00104 -0.00101 0.01269 0.01162 -0.99310 D2 -3.12815 0.00011 -0.00031 0.00277 0.00243 -3.12572 D3 1.01581 -0.00125 0.00081 -0.01185 -0.01104 1.00476 D4 2.13424 0.00085 -0.00106 -0.00542 -0.00640 2.12784 D5 0.01081 -0.00008 -0.00036 -0.01534 -0.01559 -0.00478 D6 -2.12842 -0.00144 0.00076 -0.02997 -0.02906 -2.15748 D7 0.00075 -0.00019 0.00003 -0.00389 -0.00388 -0.00313 D8 3.14100 -0.00037 -0.00007 -0.02250 -0.02293 3.11807 D9 -3.13807 0.00002 0.00008 0.01526 0.01566 -3.12241 D10 0.00218 -0.00016 -0.00003 -0.00335 -0.00339 -0.00121 D11 -3.13656 0.00048 -0.00005 0.02390 0.02400 -3.11256 D12 0.95350 -0.00037 0.00184 -0.01116 -0.00933 0.94417 D13 -1.06605 -0.00061 -0.00031 -0.00172 -0.00204 -1.06809 D14 -0.98577 0.00061 -0.00149 0.02645 0.02510 -0.96067 D15 3.10429 -0.00023 0.00041 -0.00861 -0.00824 3.09605 D16 1.08474 -0.00047 -0.00175 0.00083 -0.00095 1.08380 D17 1.12256 0.00162 -0.00147 0.04270 0.04132 1.16388 D18 -1.07057 0.00077 0.00043 0.00764 0.00799 -1.06258 D19 -3.09011 0.00053 -0.00172 0.01708 0.01528 -3.07484 D20 -0.96536 0.00028 -0.00171 0.01591 0.01424 -0.95112 D21 -3.10968 0.00020 -0.00119 0.01590 0.01466 -3.09503 D22 1.13287 0.00056 -0.00153 0.02497 0.02341 1.15628 D23 1.06643 0.00016 -0.00047 0.00033 -0.00001 1.06642 D24 -1.07790 0.00008 0.00004 0.00033 0.00041 -1.07749 D25 -3.11853 0.00044 -0.00030 0.00940 0.00916 -3.10937 D26 -3.12046 0.00040 -0.00014 0.01250 0.01243 -3.10803 D27 1.01840 0.00032 0.00038 0.01249 0.01286 1.03125 D28 -1.02224 0.00068 0.00004 0.02156 0.02160 -1.00063 D29 1.00872 -0.00132 0.00094 -0.01151 -0.01054 0.99818 D30 -2.13160 -0.00116 0.00105 0.00613 0.00707 -2.12453 D31 3.13004 -0.00030 0.00023 -0.00088 -0.00064 3.12940 D32 -0.01028 -0.00014 0.00034 0.01676 0.01697 0.00668 D33 -1.01616 0.00127 -0.00085 0.01632 0.01545 -1.00070 D34 2.12671 0.00143 -0.00074 0.03396 0.03306 2.15977 D35 -0.96121 0.00101 -0.00183 0.02013 0.01832 -0.94289 D36 3.14124 -0.00062 -0.00007 -0.01909 -0.01936 3.12189 D37 1.07655 -0.00053 0.00010 -0.00259 -0.00255 1.07400 D38 -3.11253 0.00103 -0.00035 0.01775 0.01746 -3.09507 D39 0.98992 -0.00059 0.00140 -0.02147 -0.02022 0.96970 D40 -1.07477 -0.00051 0.00158 -0.00497 -0.00342 -1.07819 D41 1.06404 -0.00007 -0.00044 0.00113 0.00081 1.06485 D42 -1.11669 -0.00170 0.00132 -0.03809 -0.03686 -1.15355 D43 3.10180 -0.00161 0.00149 -0.02159 -0.02006 3.08174 D44 3.11002 -0.00034 0.00116 -0.01594 -0.01474 3.09528 D45 -1.13298 -0.00064 0.00151 -0.02439 -0.02286 -1.15585 D46 0.96595 -0.00042 0.00167 -0.01517 -0.01356 0.95240 D47 1.07597 0.00007 -0.00004 0.00113 0.00102 1.07699 D48 3.11615 -0.00022 0.00031 -0.00733 -0.00710 3.10905 D49 -1.06810 -0.00001 0.00046 0.00189 0.00220 -1.06590 D50 -1.01811 -0.00040 -0.00042 -0.01114 -0.01155 -1.02966 D51 1.02207 -0.00069 -0.00007 -0.01960 -0.01967 1.00240 D52 3.12101 -0.00048 0.00009 -0.01038 -0.01037 3.11064 D53 0.00443 -0.00033 0.00001 -0.00596 -0.00601 -0.00158 D54 2.15924 0.00182 -0.00122 0.03840 0.03725 2.19649 D55 -2.07945 0.00065 -0.00065 0.01452 0.01389 -2.06555 D56 -2.16320 -0.00196 0.00143 -0.04612 -0.04477 -2.20796 D57 -0.00838 0.00018 0.00021 -0.00176 -0.00151 -0.00989 D58 2.03612 -0.00098 0.00078 -0.02563 -0.02486 2.01126 D59 2.07971 -0.00135 0.00080 -0.02491 -0.02410 2.05561 D60 -2.04866 0.00080 -0.00043 0.01945 0.01916 -2.02950 D61 -0.00416 -0.00037 0.00014 -0.00443 -0.00420 -0.00835 D62 2.18031 -0.00054 0.00145 -0.02592 -0.02453 2.15578 D63 -1.99689 -0.00010 0.00093 -0.02343 -0.02231 -2.01920 D64 0.11227 -0.00004 0.00062 -0.01913 -0.01863 0.09364 D65 -2.17178 0.00023 -0.00106 0.03133 0.03024 -2.14154 D66 -0.10403 0.00054 -0.00022 0.02469 0.02464 -0.07939 D67 2.00957 -0.00030 -0.00063 0.02354 0.02296 2.03253 D68 -0.00038 0.00008 0.00003 -0.00108 -0.00108 -0.00146 D69 2.12994 0.00088 -0.00040 0.00710 0.00668 2.13661 D70 -2.09379 0.00013 -0.00013 -0.00618 -0.00633 -2.10012 D71 -2.12969 -0.00079 0.00043 -0.00892 -0.00850 -2.13818 D72 0.00063 0.00000 0.00001 -0.00074 -0.00074 -0.00011 D73 2.06008 -0.00074 0.00028 -0.01402 -0.01375 2.04634 D74 2.09376 -0.00008 0.00018 0.00418 0.00436 2.09811 D75 -2.05912 0.00072 -0.00024 0.01236 0.01211 -2.04700 D76 0.00034 -0.00003 0.00003 -0.00092 -0.00089 -0.00055 D77 -0.18199 0.00079 -0.00045 0.03687 0.03625 -0.14574 D78 1.86295 0.00111 0.00002 0.03450 0.03442 1.89738 D79 -2.21956 -0.00010 -0.00102 0.03616 0.03508 -2.18448 D80 0.17783 -0.00084 0.00038 -0.03808 -0.03780 0.14004 D81 -1.90001 0.00190 0.00006 -0.01703 -0.01683 -1.91684 D82 2.24021 -0.00245 0.00088 -0.05459 -0.05401 2.18620 Item Value Threshold Converged? Maximum Force 0.016684 0.000450 NO RMS Force 0.002352 0.000300 NO Maximum Displacement 0.100193 0.001800 NO RMS Displacement 0.020666 0.001200 NO Predicted change in Energy=-1.778724D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.665741 2.118266 -0.900565 2 6 0 -0.774415 1.152844 -0.149142 3 6 0 0.381279 3.388955 -0.854237 4 6 0 -1.070200 3.267849 -1.265164 5 6 0 0.465962 0.848664 -1.035392 6 1 0 1.149269 0.120285 -0.553265 7 6 0 1.158283 2.182763 -1.456347 8 1 0 2.238783 2.224340 -1.206505 9 1 0 0.835333 4.345448 -1.185491 10 1 0 -1.301303 0.213476 0.117080 11 6 0 0.438933 3.224663 0.690084 12 1 0 1.483273 3.257301 1.040541 13 1 0 -0.073394 4.080055 1.165242 14 6 0 -0.245482 1.897628 1.108483 15 1 0 0.450431 1.255003 1.671652 16 1 0 -1.090836 2.106871 1.787919 17 8 0 0.036944 0.233826 -2.269535 18 8 0 1.081384 2.220487 -2.892984 19 6 0 0.508469 0.995958 -3.387063 20 1 0 1.305329 0.433065 -3.893631 21 1 0 -0.351869 1.257975 -4.017402 22 1 0 -1.526345 4.068745 -1.821552 23 1 0 -2.682878 1.836523 -1.112402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513651 0.000000 3 C 2.409790 2.613997 0.000000 4 C 1.345044 2.409615 1.513381 0.000000 5 C 2.484799 1.554509 2.548149 2.874899 0.000000 6 H 3.469413 2.220372 3.371141 3.916631 1.109004 7 C 2.878918 2.550459 1.556011 2.485981 1.560875 8 H 3.917928 3.368305 2.220527 3.470119 2.250480 9 H 3.361085 3.722637 1.109402 2.190576 3.519441 10 H 2.190124 1.109458 3.722661 3.360536 2.203380 11 C 2.860757 2.543413 1.554105 2.470292 2.936557 12 H 3.870605 3.307755 2.195884 3.440438 3.338556 13 H 3.263701 3.284449 2.182348 2.749577 3.946592 14 C 2.470241 1.554379 2.543453 2.862144 2.490518 15 H 3.440888 2.196810 3.307362 3.871532 2.737415 16 H 2.749290 2.182314 3.285095 3.266437 3.460895 17 O 2.885192 2.449279 3.475122 3.382282 1.444019 18 O 3.395125 3.480304 2.451929 2.894146 2.389830 19 C 3.488472 3.486336 3.486807 3.486566 2.356662 20 H 4.541541 4.343341 4.339247 4.537398 3.007787 21 H 3.490133 3.892689 3.883837 3.482873 3.119096 22 H 2.161485 3.444537 2.244291 1.076601 3.867332 23 H 1.076486 2.244442 3.444671 2.161657 3.301059 6 7 8 9 10 6 H 0.000000 7 C 2.251544 0.000000 8 H 2.457806 1.109788 0.000000 9 H 4.283721 2.203376 2.543465 0.000000 10 H 2.542312 3.521836 4.281082 4.830641 0.000000 11 C 3.418721 2.492024 2.799492 2.220601 3.524770 12 H 3.534494 2.737645 2.585927 2.561076 4.227472 13 H 4.486418 3.462582 3.796712 2.534199 4.190088 14 C 2.804583 2.937722 3.411375 3.524528 2.221263 15 H 2.593495 3.338588 3.524429 4.226377 2.563210 16 H 3.800754 3.948361 4.479591 4.190766 2.533958 17 O 2.048351 2.391031 3.152820 4.326432 2.736284 18 O 3.144795 1.439188 2.045434 2.737067 4.331948 19 C 3.034442 2.357632 3.042654 4.021548 4.020767 20 H 3.358605 3.003900 3.361644 4.781387 4.788376 21 H 3.943095 3.113647 3.942903 4.354499 4.368791 22 H 4.935362 3.301141 4.237488 2.461435 4.321115 23 H 4.235972 3.872041 4.937814 4.321789 2.460621 11 12 13 14 15 11 C 0.000000 12 H 1.102058 0.000000 13 H 1.104514 1.765131 0.000000 14 C 1.550646 2.200436 2.189937 0.000000 15 H 2.200720 2.339713 2.917492 1.102008 0.000000 16 H 2.189725 2.916865 2.305726 1.104554 1.764852 17 O 4.226825 4.710613 5.157844 3.776111 4.092277 18 O 3.776173 4.087679 4.610933 4.228067 4.708095 19 C 4.647051 5.066320 5.529349 4.646653 5.065676 20 H 5.436368 5.688060 6.386987 5.437932 5.690238 21 H 5.162717 5.740021 5.907747 5.166737 5.745348 22 H 3.298955 4.231763 3.321465 3.865160 4.901761 23 H 3.862848 4.900061 4.126804 3.298025 4.231637 16 17 18 19 20 16 H 0.000000 17 O 4.609026 0.000000 18 O 5.161618 2.329456 0.000000 19 C 5.529226 1.432497 1.439381 0.000000 20 H 6.389306 2.070309 2.060661 1.099293 0.000000 21 H 5.913412 2.062788 2.060330 1.098255 1.855290 22 H 4.131210 4.165473 3.371094 4.004162 5.052728 23 H 3.319571 3.362296 4.181814 4.008158 5.060704 21 22 23 21 H 0.000000 22 H 3.755206 0.000000 23 H 3.769263 2.612141 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.670330 -0.682109 1.460453 2 6 0 0.749688 -1.307389 0.084275 3 6 0 0.746580 1.306549 0.101588 4 6 0 0.666536 0.662903 1.468933 5 6 0 -0.443324 -0.775970 -0.758824 6 1 0 -0.461276 -1.220302 -1.774766 7 6 0 -0.446077 0.784882 -0.750822 8 1 0 -0.455601 1.237474 -1.764084 9 1 0 0.728156 2.414516 0.154902 10 1 0 0.733858 -2.416023 0.123985 11 6 0 2.040141 0.780981 -0.580850 12 1 0 2.124759 1.182973 -1.603481 13 1 0 2.919842 1.155430 -0.027799 14 6 0 2.041616 -0.769622 -0.592352 15 1 0 2.126852 -1.156677 -1.620624 16 1 0 2.922476 -1.150228 -0.045302 17 8 0 -1.685683 -1.164334 -0.133596 18 8 0 -1.689844 1.165118 -0.134603 19 6 0 -2.483938 -0.005158 0.133139 20 1 0 -3.340619 0.005812 -0.555644 21 1 0 -2.742363 0.001261 1.200537 22 1 0 0.595185 1.290584 2.340710 23 1 0 0.603634 -1.321489 2.323916 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0490558 1.1488313 1.0330421 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.8419361610 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\endo_pdt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000634 0.002623 0.001266 Ang= -0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.111559226884 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 0.9970 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 0.002173593 0.004088258 -0.002190692 2 6 0.000219732 0.000451635 -0.000643226 3 6 -0.000006833 -0.000868997 -0.000888687 4 6 -0.002443518 -0.004335201 0.000688096 5 6 0.001658687 0.002105960 0.001699258 6 1 -0.000900270 0.000934829 -0.001429150 7 6 -0.000197415 -0.001373440 0.005292632 8 1 -0.001728639 -0.000338048 -0.001088687 9 1 -0.000507623 -0.001098315 0.000535252 10 1 0.000756938 0.001112678 -0.000146504 11 6 -0.000403736 -0.002051939 -0.000148406 12 1 0.000012037 -0.000324859 0.000151036 13 1 0.000120676 0.000068733 -0.000079337 14 6 0.001067391 0.001234433 -0.001143711 15 1 0.000301685 0.000190336 -0.000100636 16 1 -0.000000641 -0.000168897 0.000005367 17 8 0.000360716 -0.002717542 0.001736686 18 8 0.001401166 0.000412222 -0.001261274 19 6 0.000001102 0.003364925 -0.001442242 20 1 0.000227275 -0.001196237 0.000104446 21 1 -0.001109341 -0.000052295 0.000187883 22 1 -0.000266815 0.000731800 -0.000031361 23 1 -0.000736168 -0.000170041 0.000193257 ------------------------------------------------------------------- Cartesian Forces: Max 0.005292632 RMS 0.001452724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004286358 RMS 0.000707699 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= -1.75D-03 DEPred=-1.78D-03 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 2.11D-01 DXNew= 1.4270D+00 6.3381D-01 Trust test= 9.86D-01 RLast= 2.11D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00439 0.00443 0.00503 0.00752 0.00882 Eigenvalues --- 0.01080 0.02061 0.02760 0.03303 0.03694 Eigenvalues --- 0.04205 0.04495 0.04721 0.04895 0.04923 Eigenvalues --- 0.05061 0.05175 0.05606 0.06863 0.06923 Eigenvalues --- 0.07703 0.07765 0.07955 0.07994 0.08139 Eigenvalues --- 0.08779 0.08928 0.08972 0.09821 0.10821 Eigenvalues --- 0.11404 0.11938 0.12247 0.15118 0.15985 Eigenvalues --- 0.16559 0.18597 0.19202 0.22143 0.24817 Eigenvalues --- 0.25719 0.27206 0.27594 0.28544 0.29551 Eigenvalues --- 0.29806 0.29992 0.31417 0.31461 0.31508 Eigenvalues --- 0.31581 0.31581 0.31582 0.31582 0.32808 Eigenvalues --- 0.35087 0.37230 0.37230 0.37520 0.37905 Eigenvalues --- 0.39627 0.40174 0.53073 RFO step: Lambda=-5.75561167D-04 EMin= 4.39413435D-03 Quartic linear search produced a step of 0.01965. Iteration 1 RMS(Cart)= 0.01582825 RMS(Int)= 0.00027960 Iteration 2 RMS(Cart)= 0.00033747 RMS(Int)= 0.00008663 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86039 0.00089 -0.00038 -0.00017 -0.00054 2.85985 R2 2.54176 -0.00429 0.00054 -0.01325 -0.01269 2.52907 R3 2.03426 0.00070 0.00010 0.00312 0.00322 2.03749 R4 2.93760 -0.00143 0.00026 -0.00254 -0.00229 2.93531 R5 2.09657 -0.00134 -0.00016 -0.00584 -0.00600 2.09057 R6 2.93735 -0.00101 0.00023 -0.00091 -0.00067 2.93669 R7 2.85987 0.00087 -0.00037 -0.00019 -0.00055 2.85932 R8 2.94044 -0.00182 0.00020 -0.00424 -0.00407 2.93636 R9 2.09647 -0.00131 -0.00015 -0.00575 -0.00590 2.09057 R10 2.93683 -0.00090 0.00022 -0.00094 -0.00071 2.93612 R11 2.03448 0.00067 0.00010 0.00303 0.00312 2.03760 R12 2.09571 -0.00179 -0.00011 -0.00699 -0.00710 2.08861 R13 2.94963 -0.00296 0.00056 -0.00567 -0.00513 2.94449 R14 2.72880 -0.00020 0.00024 0.00137 0.00163 2.73044 R15 2.09720 -0.00194 -0.00012 -0.00750 -0.00762 2.08957 R16 2.71967 0.00137 0.00023 0.00540 0.00562 2.72529 R17 2.08259 0.00005 -0.00007 -0.00077 -0.00084 2.08174 R18 2.08723 -0.00004 -0.00007 -0.00092 -0.00098 2.08624 R19 2.93030 -0.00312 0.00016 -0.00814 -0.00794 2.92235 R20 2.08249 0.00003 -0.00008 -0.00087 -0.00095 2.08155 R21 2.08730 -0.00003 -0.00007 -0.00090 -0.00097 2.08633 R22 2.70703 0.00161 0.00029 0.00737 0.00765 2.71468 R23 2.72004 -0.00007 0.00011 -0.00168 -0.00161 2.71843 R24 2.07736 0.00073 0.00035 0.00536 0.00571 2.08307 R25 2.07540 0.00075 0.00033 0.00527 0.00560 2.08100 A1 2.00310 -0.00014 0.00020 0.00060 0.00077 2.00387 A2 2.07962 -0.00006 -0.00050 -0.00491 -0.00562 2.07401 A3 2.20025 0.00021 0.00030 0.00493 0.00502 2.20527 A4 1.88772 0.00024 -0.00005 0.00254 0.00254 1.89026 A5 1.96005 -0.00008 -0.00006 0.00001 -0.00008 1.95997 A6 1.87175 0.00057 -0.00014 0.00551 0.00536 1.87711 A7 1.92844 -0.00005 0.00020 0.00022 0.00041 1.92884 A8 1.85825 -0.00041 -0.00030 -0.00746 -0.00781 1.85044 A9 1.95320 -0.00026 0.00032 -0.00096 -0.00063 1.95258 A10 1.88791 0.00030 -0.00006 0.00412 0.00410 1.89201 A11 1.96109 -0.00014 -0.00007 -0.00056 -0.00067 1.96042 A12 1.87228 0.00056 -0.00011 0.00468 0.00458 1.87686 A13 1.92668 0.00001 0.00022 0.00150 0.00171 1.92839 A14 1.85881 -0.00050 -0.00036 -0.00958 -0.00999 1.84882 A15 1.95268 -0.00022 0.00035 -0.00042 -0.00005 1.95263 A16 2.00363 -0.00022 0.00020 0.00032 0.00051 2.00414 A17 2.19975 0.00026 0.00030 0.00508 0.00519 2.20495 A18 2.07963 -0.00003 -0.00050 -0.00489 -0.00557 2.07406 A19 1.95228 0.00070 0.00041 0.01076 0.01114 1.96343 A20 1.91816 -0.00023 0.00003 -0.00251 -0.00249 1.91568 A21 1.91082 -0.00074 -0.00033 -0.00706 -0.00725 1.90356 A22 1.98812 -0.00022 0.00025 0.00167 0.00191 1.99003 A23 1.84935 -0.00032 -0.00045 -0.00762 -0.00804 1.84131 A24 1.83921 0.00078 0.00002 0.00359 0.00346 1.84268 A25 1.91422 0.00008 0.00017 0.00139 0.00155 1.91577 A26 1.94983 0.00058 0.00041 0.00990 0.01026 1.96009 A27 1.91694 -0.00082 -0.00027 -0.00640 -0.00659 1.91034 A28 1.98575 -0.00022 0.00025 0.00173 0.00191 1.98766 A29 1.84203 0.00061 -0.00029 0.00011 -0.00031 1.84172 A30 1.85018 -0.00028 -0.00034 -0.00812 -0.00837 1.84181 A31 1.92626 0.00021 0.00012 0.00216 0.00228 1.92854 A32 1.90542 -0.00004 -0.00004 0.00035 0.00031 1.90573 A33 1.92008 -0.00013 0.00016 -0.00072 -0.00059 1.91949 A34 1.85440 0.00001 -0.00017 -0.00045 -0.00062 1.85378 A35 1.93671 -0.00007 -0.00016 -0.00428 -0.00444 1.93227 A36 1.91980 0.00003 0.00009 0.00305 0.00315 1.92295 A37 1.91978 -0.00013 0.00019 -0.00010 0.00007 1.91984 A38 1.92725 0.00016 0.00010 0.00113 0.00123 1.92848 A39 1.90501 -0.00002 -0.00005 0.00058 0.00053 1.90553 A40 1.93715 -0.00007 -0.00016 -0.00462 -0.00477 1.93238 A41 1.91947 0.00005 0.00008 0.00333 0.00341 1.92289 A42 1.85399 0.00002 -0.00017 -0.00021 -0.00037 1.85361 A43 1.92028 -0.00049 0.00018 0.00066 0.00036 1.92064 A44 1.91943 -0.00062 0.00044 0.00360 0.00350 1.92294 A45 1.89215 -0.00017 -0.00022 0.00082 0.00016 1.89231 A46 1.90252 -0.00106 -0.00036 -0.01292 -0.01320 1.88932 A47 1.89317 -0.00040 -0.00029 -0.00815 -0.00836 1.88482 A48 1.88102 0.00061 0.00024 0.00552 0.00585 1.88687 A49 1.88163 0.00060 0.00026 0.00786 0.00817 1.88980 A50 2.01035 0.00042 0.00036 0.00702 0.00727 2.01762 D1 -0.99310 -0.00008 0.00023 -0.00144 -0.00118 -0.99428 D2 -3.12572 -0.00013 0.00005 -0.00348 -0.00340 -3.12912 D3 1.00476 -0.00015 -0.00022 -0.00610 -0.00630 0.99847 D4 2.12784 0.00015 -0.00013 0.02876 0.02859 2.15642 D5 -0.00478 0.00010 -0.00031 0.02672 0.02637 0.02159 D6 -2.15748 0.00008 -0.00057 0.02410 0.02346 -2.13402 D7 -0.00313 0.00005 -0.00008 0.00333 0.00325 0.00011 D8 3.11807 0.00025 -0.00045 0.03346 0.03312 -3.13199 D9 -3.12241 -0.00020 0.00031 -0.02916 -0.02898 3.13180 D10 -0.00121 0.00000 -0.00007 0.00098 0.00090 -0.00031 D11 -3.11256 0.00020 0.00047 0.00856 0.00905 -3.10350 D12 0.94417 0.00014 -0.00018 0.00008 -0.00012 0.94405 D13 -1.06809 -0.00024 -0.00004 0.00118 0.00120 -1.06689 D14 -0.96067 0.00023 0.00049 0.01039 0.01090 -0.94977 D15 3.09605 0.00017 -0.00016 0.00191 0.00173 3.09778 D16 1.08380 -0.00021 -0.00002 0.00301 0.00305 1.08684 D17 1.16388 -0.00036 0.00081 0.00471 0.00555 1.16943 D18 -1.06258 -0.00043 0.00016 -0.00377 -0.00362 -1.06620 D19 -3.07484 -0.00081 0.00030 -0.00267 -0.00230 -3.07714 D20 -0.95112 0.00007 0.00028 0.00394 0.00421 -0.94691 D21 -3.09503 0.00014 0.00029 0.00908 0.00935 -3.08567 D22 1.15628 0.00004 0.00046 0.00835 0.00879 1.16507 D23 1.06642 0.00041 0.00000 0.00586 0.00586 1.07229 D24 -1.07749 0.00049 0.00001 0.01099 0.01101 -1.06648 D25 -3.10937 0.00038 0.00018 0.01026 0.01045 -3.09892 D26 -3.10803 -0.00006 0.00024 0.00076 0.00100 -3.10702 D27 1.03125 0.00001 0.00025 0.00589 0.00615 1.03740 D28 -1.00063 -0.00009 0.00042 0.00516 0.00559 -0.99505 D29 0.99818 -0.00003 -0.00021 -0.00570 -0.00594 0.99224 D30 -2.12453 -0.00022 0.00014 -0.03372 -0.03355 -2.15808 D31 3.12940 0.00009 -0.00001 -0.00133 -0.00138 3.12802 D32 0.00668 -0.00009 0.00033 -0.02935 -0.02898 -0.02230 D33 -1.00070 0.00012 0.00030 0.00105 0.00134 -0.99937 D34 2.15977 -0.00007 0.00065 -0.02697 -0.02627 2.13350 D35 -0.94289 -0.00006 0.00036 0.00502 0.00541 -0.93748 D36 3.12189 -0.00026 -0.00038 -0.00575 -0.00614 3.11574 D37 1.07400 0.00025 -0.00005 0.00231 0.00218 1.07618 D38 -3.09507 -0.00009 0.00034 0.00204 0.00242 -3.09265 D39 0.96970 -0.00030 -0.00040 -0.00872 -0.00913 0.96057 D40 -1.07819 0.00022 -0.00007 -0.00067 -0.00081 -1.07900 D41 1.06485 0.00049 0.00002 0.00762 0.00765 1.07251 D42 -1.15355 0.00028 -0.00072 -0.00314 -0.00390 -1.15746 D43 3.08174 0.00079 -0.00039 0.00491 0.00442 3.08616 D44 3.09528 -0.00011 -0.00029 -0.00790 -0.00818 3.08710 D45 -1.15585 0.00000 -0.00045 -0.00700 -0.00743 -1.16328 D46 0.95240 -0.00007 -0.00027 -0.00347 -0.00372 0.94867 D47 1.07699 -0.00047 0.00002 -0.01021 -0.01019 1.06680 D48 3.10905 -0.00037 -0.00014 -0.00931 -0.00945 3.09960 D49 -1.06590 -0.00044 0.00004 -0.00578 -0.00574 -1.07163 D50 -1.02966 -0.00003 -0.00023 -0.00564 -0.00587 -1.03553 D51 1.00240 0.00007 -0.00039 -0.00474 -0.00513 0.99727 D52 3.11064 0.00000 -0.00020 -0.00121 -0.00142 3.10922 D53 -0.00158 -0.00007 -0.00012 -0.00259 -0.00271 -0.00430 D54 2.19649 0.00060 0.00073 0.01303 0.01376 2.21024 D55 -2.06555 0.00053 0.00027 0.00417 0.00443 -2.06112 D56 -2.20796 -0.00065 -0.00088 -0.01628 -0.01715 -2.22512 D57 -0.00989 0.00002 -0.00003 -0.00066 -0.00068 -0.01057 D58 2.01126 -0.00005 -0.00049 -0.00952 -0.01001 2.00124 D59 2.05561 -0.00063 -0.00047 -0.01017 -0.01058 2.04504 D60 -2.02950 0.00004 0.00038 0.00545 0.00590 -2.02360 D61 -0.00835 -0.00003 -0.00008 -0.00340 -0.00343 -0.01179 D62 2.15578 -0.00055 -0.00048 -0.03461 -0.03513 2.12066 D63 -2.01920 -0.00030 -0.00044 -0.03005 -0.03042 -2.04962 D64 0.09364 -0.00033 -0.00037 -0.03009 -0.03047 0.06317 D65 -2.14154 0.00032 0.00059 0.03672 0.03741 -2.10413 D66 -0.07939 0.00033 0.00048 0.03517 0.03574 -0.04366 D67 2.03253 0.00024 0.00045 0.03319 0.03366 2.06619 D68 -0.00146 0.00003 -0.00002 0.00042 0.00040 -0.00105 D69 2.13661 0.00010 0.00013 -0.00134 -0.00121 2.13541 D70 -2.10012 0.00011 -0.00012 -0.00234 -0.00246 -2.10258 D71 -2.13818 -0.00010 -0.00017 0.00107 0.00090 -2.13728 D72 -0.00011 -0.00003 -0.00001 -0.00069 -0.00071 -0.00082 D73 2.04634 -0.00002 -0.00027 -0.00169 -0.00196 2.04438 D74 2.09811 -0.00008 0.00009 0.00233 0.00242 2.10053 D75 -2.04700 -0.00002 0.00024 0.00057 0.00080 -2.04620 D76 -0.00055 0.00000 -0.00002 -0.00043 -0.00045 -0.00100 D77 -0.14574 0.00057 0.00071 0.05304 0.05371 -0.09203 D78 1.89738 0.00061 0.00068 0.05298 0.05354 1.95092 D79 -2.18448 0.00017 0.00069 0.04770 0.04847 -2.13601 D80 0.14004 -0.00061 -0.00074 -0.05520 -0.05594 0.08410 D81 -1.91684 0.00040 -0.00033 -0.04337 -0.04359 -1.96043 D82 2.18620 -0.00085 -0.00106 -0.06014 -0.06132 2.12487 Item Value Threshold Converged? Maximum Force 0.004286 0.000450 NO RMS Force 0.000708 0.000300 NO Maximum Displacement 0.089938 0.001800 NO RMS Displacement 0.015855 0.001200 NO Predicted change in Energy=-2.980804D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.657785 2.111964 -0.921392 2 6 0 -0.771722 1.152857 -0.156356 3 6 0 0.380946 3.385116 -0.859313 4 6 0 -1.066294 3.257096 -1.281851 5 6 0 0.479586 0.846825 -1.024289 6 1 0 1.159032 0.118782 -0.544839 7 6 0 1.170355 2.179826 -1.441186 8 1 0 2.246741 2.223372 -1.191805 9 1 0 0.832341 4.339513 -1.189805 10 1 0 -1.297680 0.216565 0.109331 11 6 0 0.433754 3.223859 0.685121 12 1 0 1.475993 3.253563 1.040651 13 1 0 -0.077518 4.080935 1.157162 14 6 0 -0.248719 1.900191 1.101801 15 1 0 0.449764 1.262585 1.666512 16 1 0 -1.095473 2.105406 1.779884 17 8 0 0.057371 0.225979 -2.258782 18 8 0 1.106062 2.213823 -2.881514 19 6 0 0.498438 1.008814 -3.379629 20 1 0 1.268834 0.434645 -3.919923 21 1 0 -0.388463 1.287701 -3.969808 22 1 0 -1.524098 4.070076 -1.822323 23 1 0 -2.680255 1.831497 -1.117323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513366 0.000000 3 C 2.404412 2.608788 0.000000 4 C 1.338327 2.404440 1.513087 0.000000 5 C 2.485864 1.553298 2.545558 2.874976 0.000000 6 H 3.471171 2.224419 3.372425 3.917177 1.105245 7 C 2.876312 2.545019 1.553855 2.487669 1.558158 8 H 3.915465 3.365899 2.222924 3.471728 2.246281 9 H 3.351828 3.714271 1.106280 2.187445 3.514356 10 H 2.187373 1.106284 3.714266 3.351679 2.200226 11 C 2.862120 2.539745 1.553728 2.473910 2.928220 12 H 3.869552 3.301214 2.196884 3.443436 3.324032 13 H 3.270242 3.283426 2.181863 2.757748 3.940629 14 C 2.474597 1.554027 2.539183 2.862066 2.481988 15 H 3.443901 2.197024 3.299949 3.869024 2.722894 16 H 2.759190 2.182015 3.283722 3.271308 3.453725 17 O 2.878769 2.442682 3.470355 3.377083 1.444884 18 O 3.389883 3.475372 2.446838 2.892485 2.389653 19 C 3.450965 3.467498 3.465920 3.450192 2.360979 20 H 4.513279 4.340983 4.342921 4.514253 3.029440 21 H 3.403444 3.835035 3.829663 3.400454 3.102252 22 H 2.159572 3.442627 2.241819 1.078254 3.878267 23 H 1.078191 2.241988 3.442565 2.159693 3.311017 6 7 8 9 10 6 H 0.000000 7 C 2.247548 0.000000 8 H 2.455805 1.105755 0.000000 9 H 4.282205 2.200385 2.545307 0.000000 10 H 2.544196 3.514213 4.275880 4.819071 0.000000 11 C 3.417650 2.480680 2.794772 2.217861 3.517558 12 H 3.527194 2.721368 2.576666 2.562910 4.217105 13 H 4.486036 3.452943 3.790827 2.530407 4.185702 14 C 2.804747 2.925535 3.404761 3.517164 2.218088 15 H 2.588709 3.319393 3.510301 4.215732 2.563694 16 H 3.799184 3.938884 4.473840 4.186496 2.529694 17 O 2.040282 2.392638 3.149819 4.320237 2.728408 18 O 3.138799 1.442163 2.038714 2.730451 4.325756 19 C 3.043777 2.362266 3.052587 4.000047 4.003316 20 H 3.391611 3.033067 3.405653 4.784565 4.782201 21 H 3.935928 3.101569 3.941710 4.304920 4.314323 22 H 4.944075 3.313365 4.245833 2.454686 4.316491 23 H 4.242789 3.879874 4.943117 4.316681 2.454424 11 12 13 14 15 11 C 0.000000 12 H 1.101611 0.000000 13 H 1.103993 1.763949 0.000000 14 C 1.546443 2.193168 2.188154 0.000000 15 H 2.193166 2.325692 2.912140 1.101507 0.000000 16 H 2.188144 2.911557 2.307971 1.104038 1.763790 17 O 4.218473 4.697341 5.152432 3.766988 4.078781 18 O 3.767368 4.074468 4.604115 4.219076 4.692560 19 C 4.629557 5.053057 5.509276 4.629904 5.052752 20 H 5.448258 5.709335 6.394129 5.446881 5.706541 21 H 5.108142 5.696096 5.846765 5.110372 5.698364 22 H 3.291891 4.226566 3.312106 3.858173 4.893884 23 H 3.858047 4.894234 4.124015 3.292659 4.227341 16 17 18 19 20 16 H 0.000000 17 O 4.601317 0.000000 18 O 5.156272 2.332182 0.000000 19 C 5.510320 1.436547 1.438531 0.000000 20 H 6.392901 2.066537 2.066462 1.102315 0.000000 21 H 5.850424 2.062434 2.067774 1.101219 1.864625 22 H 4.125474 4.179548 3.388998 3.985872 5.041504 23 H 3.313664 3.372716 4.194609 3.987346 5.039948 21 22 23 21 H 0.000000 22 H 3.693639 0.000000 23 H 3.699284 2.616287 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.652141 -0.680645 1.462378 2 6 0 0.744270 -1.305159 0.086961 3 6 0 0.742951 1.303548 0.107414 4 6 0 0.651559 0.657642 1.472656 5 6 0 -0.437370 -0.774133 -0.770052 6 1 0 -0.458916 -1.218174 -1.781946 7 6 0 -0.436172 0.783998 -0.761035 8 1 0 -0.446371 1.237567 -1.769432 9 1 0 0.725387 2.408282 0.163181 10 1 0 0.728766 -2.410644 0.126026 11 6 0 2.037372 0.778712 -0.573094 12 1 0 2.123775 1.176913 -1.596577 13 1 0 2.915986 1.155115 -0.020683 14 6 0 2.037780 -0.767677 -0.586051 15 1 0 2.123534 -1.148698 -1.615996 16 1 0 2.917200 -1.152767 -0.040866 17 8 0 -1.682797 -1.164781 -0.150379 18 8 0 -1.686222 1.167397 -0.152583 19 6 0 -2.467843 -0.000776 0.153701 20 1 0 -3.354270 -0.001408 -0.501545 21 1 0 -2.675524 -0.003565 1.235155 22 1 0 0.601522 1.289799 2.344725 23 1 0 0.602944 -1.326409 2.324390 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0463847 1.1544644 1.0398924 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.1917581231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\endo_pdt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000400 0.000989 0.000311 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.111873010164 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 0.9970 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 -0.002874183 -0.002038860 0.001656923 2 6 0.001671877 -0.000104251 0.000104677 3 6 0.001232470 -0.001286387 0.000120342 4 6 0.000166181 0.003851936 -0.000428045 5 6 -0.000394635 0.001343131 -0.001045915 6 1 -0.000091234 0.000003918 0.000086465 7 6 -0.001370962 -0.001576642 0.000644789 8 1 -0.000030601 0.000155625 -0.000163957 9 1 0.000170142 0.000299342 -0.000018702 10 1 -0.000106319 -0.000281826 0.000199598 11 6 -0.000512635 0.000069181 0.000134741 12 1 0.000563721 0.000187633 0.000011360 13 1 -0.000090403 0.000327572 0.000115246 14 6 -0.000432262 0.000319294 -0.000081404 15 1 0.000242344 -0.000540629 0.000216015 16 1 -0.000265681 -0.000033170 0.000202383 17 8 0.001947156 -0.001204788 0.000358935 18 8 0.001546377 -0.000881037 -0.001521816 19 6 -0.001396919 0.001078315 -0.000179725 20 1 -0.000734125 0.000619121 0.000407518 21 1 0.000728145 0.000142015 0.000530105 22 1 0.000033152 -0.000197716 -0.000670378 23 1 -0.000001607 -0.000251778 -0.000679156 ------------------------------------------------------------------- Cartesian Forces: Max 0.003851936 RMS 0.000954606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002962506 RMS 0.000408123 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -3.14D-04 DEPred=-2.98D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.86D-01 DXNew= 1.4270D+00 5.5929D-01 Trust test= 1.05D+00 RLast= 1.86D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00370 0.00443 0.00509 0.00589 0.00797 Eigenvalues --- 0.01070 0.02105 0.02849 0.03314 0.03681 Eigenvalues --- 0.04169 0.04492 0.04748 0.04873 0.04925 Eigenvalues --- 0.05058 0.05196 0.05606 0.06761 0.06959 Eigenvalues --- 0.07583 0.07772 0.07976 0.07984 0.08472 Eigenvalues --- 0.08936 0.08955 0.09756 0.09940 0.10845 Eigenvalues --- 0.11708 0.11932 0.12525 0.15159 0.15997 Eigenvalues --- 0.16573 0.18602 0.19748 0.22480 0.24834 Eigenvalues --- 0.25757 0.27177 0.27597 0.28202 0.29378 Eigenvalues --- 0.29909 0.31043 0.31461 0.31479 0.31558 Eigenvalues --- 0.31581 0.31582 0.31582 0.31828 0.32699 Eigenvalues --- 0.37216 0.37230 0.37457 0.37583 0.39254 Eigenvalues --- 0.39402 0.40374 0.55121 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-7.32415713D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.09691 -0.09691 Iteration 1 RMS(Cart)= 0.03609399 RMS(Int)= 0.00125500 Iteration 2 RMS(Cart)= 0.00147571 RMS(Int)= 0.00036209 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00036209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85985 0.00101 -0.00005 0.00134 0.00133 2.86118 R2 2.52907 0.00296 -0.00123 0.00203 0.00086 2.52993 R3 2.03749 0.00019 0.00031 0.00338 0.00370 2.04118 R4 2.93531 0.00049 -0.00022 0.00105 0.00080 2.93611 R5 2.09057 0.00034 -0.00058 -0.00470 -0.00528 2.08529 R6 2.93669 0.00014 -0.00006 0.00149 0.00147 2.93816 R7 2.85932 0.00102 -0.00005 0.00147 0.00142 2.86074 R8 2.93636 0.00039 -0.00039 -0.00181 -0.00229 2.93407 R9 2.09057 0.00033 -0.00057 -0.00462 -0.00519 2.08538 R10 2.93612 0.00038 -0.00007 0.00237 0.00233 2.93845 R11 2.03760 0.00017 0.00030 0.00325 0.00355 2.04116 R12 2.08861 -0.00002 -0.00069 -0.00660 -0.00728 2.08132 R13 2.94449 -0.00091 -0.00050 -0.00813 -0.00868 2.93581 R14 2.73044 -0.00040 0.00016 0.00138 0.00161 2.73204 R15 2.08957 -0.00006 -0.00074 -0.00725 -0.00799 2.08159 R16 2.72529 0.00069 0.00054 0.00747 0.00800 2.73329 R17 2.08174 0.00054 -0.00008 0.00086 0.00077 2.08252 R18 2.08624 0.00035 -0.00010 0.00001 -0.00008 2.08616 R19 2.92235 0.00047 -0.00077 -0.00382 -0.00449 2.91786 R20 2.08155 0.00058 -0.00009 0.00087 0.00078 2.08233 R21 2.08633 0.00032 -0.00009 -0.00008 -0.00017 2.08616 R22 2.71468 0.00017 0.00074 0.00863 0.00932 2.72400 R23 2.71843 -0.00095 -0.00016 -0.00658 -0.00684 2.71159 R24 2.08307 -0.00104 0.00055 0.00356 0.00411 2.08718 R25 2.08100 -0.00083 0.00054 0.00396 0.00450 2.08550 A1 2.00387 -0.00054 0.00007 -0.00124 -0.00121 2.00266 A2 2.07401 0.00038 -0.00054 -0.00444 -0.00568 2.06832 A3 2.20527 0.00017 0.00049 0.00618 0.00595 2.21122 A4 1.89026 0.00022 0.00025 0.00494 0.00528 1.89554 A5 1.95997 -0.00026 -0.00001 -0.00107 -0.00118 1.95878 A6 1.87711 0.00013 0.00052 0.00180 0.00239 1.87950 A7 1.92884 0.00007 0.00004 -0.00038 -0.00032 1.92852 A8 1.85044 -0.00006 -0.00076 -0.00549 -0.00639 1.84405 A9 1.95258 -0.00006 -0.00006 0.00017 0.00017 1.95274 A10 1.89201 0.00030 0.00040 0.00570 0.00615 1.89816 A11 1.96042 -0.00027 -0.00006 -0.00190 -0.00207 1.95835 A12 1.87686 0.00007 0.00044 0.00186 0.00238 1.87924 A13 1.92839 0.00000 0.00017 0.00078 0.00099 1.92938 A14 1.84882 -0.00005 -0.00097 -0.00769 -0.00880 1.84003 A15 1.95263 -0.00003 0.00000 0.00112 0.00117 1.95381 A16 2.00414 -0.00060 0.00005 -0.00161 -0.00156 2.00259 A17 2.20495 0.00020 0.00050 0.00641 0.00630 2.21124 A18 2.07406 0.00040 -0.00054 -0.00436 -0.00550 2.06856 A19 1.96343 -0.00017 0.00108 0.01081 0.01180 1.97522 A20 1.91568 0.00033 -0.00024 -0.00117 -0.00145 1.91422 A21 1.90356 0.00016 -0.00070 -0.00394 -0.00413 1.89943 A22 1.99003 -0.00025 0.00019 0.00079 0.00106 1.99109 A23 1.84131 -0.00004 -0.00078 -0.01031 -0.01099 1.83032 A24 1.84268 -0.00001 0.00034 0.00260 0.00233 1.84500 A25 1.91577 0.00020 0.00015 0.00268 0.00289 1.91866 A26 1.96009 -0.00011 0.00099 0.01034 0.01121 1.97130 A27 1.91034 -0.00005 -0.00064 -0.00437 -0.00464 1.90570 A28 1.98766 -0.00019 0.00019 0.00113 0.00127 1.98893 A29 1.84172 0.00034 -0.00003 0.00149 0.00084 1.84256 A30 1.84181 -0.00018 -0.00081 -0.01284 -0.01342 1.82840 A31 1.92854 -0.00018 0.00022 0.00061 0.00084 1.92938 A32 1.90573 -0.00002 0.00003 0.00022 0.00025 1.90598 A33 1.91949 0.00005 -0.00006 -0.00049 -0.00059 1.91890 A34 1.85378 -0.00002 -0.00006 -0.00202 -0.00208 1.85170 A35 1.93227 -0.00012 -0.00043 -0.00297 -0.00337 1.92890 A36 1.92295 0.00029 0.00030 0.00471 0.00500 1.92795 A37 1.91984 0.00003 0.00001 -0.00012 -0.00012 1.91972 A38 1.92848 -0.00016 0.00012 -0.00019 -0.00008 1.92840 A39 1.90553 -0.00004 0.00005 0.00002 0.00007 1.90560 A40 1.93238 -0.00012 -0.00046 -0.00298 -0.00341 1.92896 A41 1.92289 0.00031 0.00033 0.00479 0.00510 1.92799 A42 1.85361 -0.00001 -0.00004 -0.00148 -0.00151 1.85211 A43 1.92064 -0.00012 0.00003 0.00150 -0.00070 1.91994 A44 1.92294 -0.00055 0.00034 0.00328 0.00118 1.92412 A45 1.89231 0.00042 0.00002 0.00216 0.00023 1.89254 A46 1.88932 -0.00029 -0.00128 -0.01400 -0.01481 1.87451 A47 1.88482 0.00041 -0.00081 -0.00514 -0.00557 1.87925 A48 1.88687 -0.00046 0.00057 0.00014 0.00111 1.88798 A49 1.88980 -0.00010 0.00079 0.00783 0.00904 1.89884 A50 2.01762 0.00006 0.00070 0.00882 0.00942 2.02704 D1 -0.99428 0.00020 -0.00011 0.00420 0.00415 -0.99013 D2 -3.12912 0.00013 -0.00033 0.00195 0.00166 -3.12746 D3 0.99847 0.00030 -0.00061 0.00116 0.00054 0.99901 D4 2.15642 -0.00024 0.00277 -0.05236 -0.04942 2.10700 D5 0.02159 -0.00030 0.00256 -0.05461 -0.05192 -0.03033 D6 -2.13402 -0.00013 0.00227 -0.05539 -0.05303 -2.18705 D7 0.00011 0.00000 0.00031 -0.00197 -0.00166 -0.00155 D8 -3.13199 -0.00042 0.00321 -0.05790 -0.05500 3.09619 D9 3.13180 0.00047 -0.00281 0.05948 0.05698 -3.09441 D10 -0.00031 0.00005 0.00009 0.00355 0.00365 0.00334 D11 -3.10350 0.00014 0.00088 0.00961 0.01054 -3.09296 D12 0.94405 0.00035 -0.00001 0.00106 0.00099 0.94504 D13 -1.06689 0.00009 0.00012 0.00080 0.00131 -1.06558 D14 -0.94977 0.00000 0.00106 0.01132 0.01239 -0.93738 D15 3.09778 0.00021 0.00017 0.00277 0.00284 3.10061 D16 1.08684 -0.00005 0.00030 0.00251 0.00315 1.08999 D17 1.16943 -0.00008 0.00054 0.00794 0.00851 1.17794 D18 -1.06620 0.00013 -0.00035 -0.00061 -0.00104 -1.06724 D19 -3.07714 -0.00013 -0.00022 -0.00087 -0.00073 -3.07787 D20 -0.94691 -0.00061 0.00041 0.00026 0.00067 -0.94624 D21 -3.08567 -0.00037 0.00091 0.00423 0.00511 -3.08056 D22 1.16507 -0.00024 0.00085 0.00612 0.00694 1.17201 D23 1.07229 -0.00033 0.00057 0.00410 0.00473 1.07702 D24 -1.06648 -0.00009 0.00107 0.00807 0.00917 -1.05731 D25 -3.09892 0.00004 0.00101 0.00996 0.01100 -3.08792 D26 -3.10702 -0.00032 0.00010 0.00024 0.00040 -3.10663 D27 1.03740 -0.00008 0.00060 0.00421 0.00483 1.04223 D28 -0.99505 0.00005 0.00054 0.00610 0.00666 -0.98838 D29 0.99224 -0.00010 -0.00058 -0.00398 -0.00464 0.98759 D30 -2.15808 0.00029 -0.00325 0.04751 0.04409 -2.11399 D31 3.12802 -0.00006 -0.00013 -0.00027 -0.00045 3.12757 D32 -0.02230 0.00033 -0.00281 0.05122 0.04828 0.02599 D33 -0.99937 -0.00023 0.00013 0.00121 0.00135 -0.99802 D34 2.13350 0.00016 -0.00255 0.05270 0.05008 2.18359 D35 -0.93748 -0.00037 0.00052 0.00581 0.00642 -0.93106 D36 3.11574 -0.00020 -0.00060 -0.00581 -0.00644 3.10930 D37 1.07618 0.00012 0.00021 0.00664 0.00642 1.08260 D38 -3.09265 -0.00024 0.00023 0.00388 0.00423 -3.08842 D39 0.96057 -0.00006 -0.00088 -0.00775 -0.00864 0.95194 D40 -1.07900 0.00026 -0.00008 0.00470 0.00423 -1.07476 D41 1.07251 -0.00018 0.00074 0.00678 0.00762 1.08012 D42 -1.15746 0.00000 -0.00038 -0.00484 -0.00525 -1.16270 D43 3.08616 0.00032 0.00043 0.00761 0.00762 3.09378 D44 3.08710 0.00040 -0.00079 -0.00193 -0.00272 3.08439 D45 -1.16328 0.00026 -0.00072 -0.00389 -0.00460 -1.16788 D46 0.94867 0.00064 -0.00036 0.00175 0.00137 0.95004 D47 1.06680 0.00005 -0.00099 -0.00559 -0.00659 1.06021 D48 3.09960 -0.00010 -0.00092 -0.00756 -0.00847 3.09113 D49 -1.07163 0.00028 -0.00056 -0.00192 -0.00250 -1.07414 D50 -1.03553 0.00009 -0.00057 -0.00231 -0.00290 -1.03844 D51 0.99727 -0.00005 -0.00050 -0.00427 -0.00479 0.99248 D52 3.10922 0.00033 -0.00014 0.00137 0.00118 3.11040 D53 -0.00430 -0.00002 -0.00026 -0.00478 -0.00504 -0.00934 D54 2.21024 -0.00015 0.00133 0.01221 0.01353 2.22377 D55 -2.06112 -0.00025 0.00043 -0.00182 -0.00150 -2.06263 D56 -2.22512 0.00014 -0.00166 -0.01903 -0.02065 -2.24576 D57 -0.01057 0.00000 -0.00007 -0.00204 -0.00207 -0.01265 D58 2.00124 -0.00010 -0.00097 -0.01606 -0.01711 1.98414 D59 2.04504 0.00033 -0.00102 -0.00857 -0.00934 2.03570 D60 -2.02360 0.00020 0.00057 0.00842 0.00923 -2.01437 D61 -0.01179 0.00009 -0.00033 -0.00561 -0.00580 -0.01759 D62 2.12066 -0.00012 -0.00340 -0.06447 -0.06791 2.05274 D63 -2.04962 -0.00025 -0.00295 -0.05964 -0.06237 -2.11199 D64 0.06317 -0.00057 -0.00295 -0.06253 -0.06540 -0.00224 D65 -2.10413 0.00000 0.00363 0.06968 0.07357 -2.03056 D66 -0.04366 0.00040 0.00346 0.07144 0.07508 0.03143 D67 2.06619 0.00026 0.00326 0.06718 0.07044 2.13663 D68 -0.00105 -0.00002 0.00004 -0.00162 -0.00157 -0.00263 D69 2.13541 -0.00029 -0.00012 -0.00395 -0.00404 2.13136 D70 -2.10258 -0.00019 -0.00024 -0.00463 -0.00485 -2.10743 D71 -2.13728 0.00025 0.00009 -0.00006 0.00002 -2.13726 D72 -0.00082 -0.00002 -0.00007 -0.00239 -0.00245 -0.00327 D73 2.04438 0.00009 -0.00019 -0.00307 -0.00326 2.04112 D74 2.10053 0.00017 0.00023 0.00134 0.00156 2.10209 D75 -2.04620 -0.00010 0.00008 -0.00099 -0.00091 -2.04710 D76 -0.00100 0.00001 -0.00004 -0.00167 -0.00171 -0.00271 D77 -0.09203 0.00080 0.00520 0.10855 0.11372 0.02169 D78 1.95092 0.00032 0.00519 0.10229 0.10721 2.05813 D79 -2.13601 0.00047 0.00470 0.10092 0.10593 -2.03008 D80 0.08410 -0.00077 -0.00542 -0.11253 -0.11785 -0.03375 D81 -1.96043 -0.00040 -0.00422 -0.09720 -0.10107 -2.06149 D82 2.12487 -0.00011 -0.00594 -0.11322 -0.11942 2.00546 Item Value Threshold Converged? Maximum Force 0.002963 0.000450 NO RMS Force 0.000408 0.000300 NO Maximum Displacement 0.194884 0.001800 NO RMS Displacement 0.036171 0.001200 NO Predicted change in Energy=-2.840827D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.649540 2.101791 -0.936151 2 6 0 -0.765486 1.150212 -0.158105 3 6 0 0.385694 3.379591 -0.862506 4 6 0 -1.057759 3.246575 -1.298916 5 6 0 0.499340 0.842825 -1.006504 6 1 0 1.174949 0.115486 -0.529440 7 6 0 1.188661 2.172683 -1.418670 8 1 0 2.260288 2.217517 -1.167732 9 1 0 0.835977 4.330625 -1.195023 10 1 0 -1.289415 0.215895 0.106916 11 6 0 0.427206 3.226481 0.684339 12 1 0 1.466932 3.257469 1.048287 13 1 0 -0.085242 4.087186 1.148328 14 6 0 -0.252929 1.904441 1.101198 15 1 0 0.447448 1.272566 1.670790 16 1 0 -1.103682 2.104016 1.775800 17 8 0 0.090632 0.214226 -2.242614 18 8 0 1.147263 2.199693 -2.864222 19 6 0 0.465171 1.040045 -3.363151 20 1 0 1.176236 0.460029 -3.977860 21 1 0 -0.462469 1.362342 -3.866680 22 1 0 -1.493316 4.039575 -1.888941 23 1 0 -2.654748 1.789722 -1.178818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514070 0.000000 3 C 2.404241 2.606055 0.000000 4 C 1.338781 2.404498 1.513837 0.000000 5 C 2.491512 1.553722 2.543389 2.878902 0.000000 6 H 3.476860 2.230210 3.374646 3.921836 1.101390 7 C 2.879798 2.540308 1.552643 2.492787 1.553566 8 H 3.918390 3.363599 2.226585 3.476435 2.239801 9 H 3.348509 3.708761 1.103534 2.184535 3.509075 10 H 2.185013 1.103489 3.708739 3.348888 2.198270 11 C 2.864226 2.538329 1.554959 2.477665 2.923348 12 H 3.871174 3.298424 2.198890 3.447251 3.314951 13 H 3.276259 3.285622 2.183100 2.764311 3.938389 14 C 2.477955 1.554805 2.537723 2.865244 2.476962 15 H 3.446899 2.197962 3.295596 3.870596 2.712060 16 H 2.766342 2.182684 3.287247 3.280462 3.449855 17 O 2.880615 2.440120 3.465731 3.377056 1.445734 18 O 3.398404 3.476074 2.445201 2.899701 2.389982 19 C 3.389636 3.434963 3.425349 3.383660 2.365132 20 H 4.464570 4.340181 4.342145 4.464562 3.071430 21 H 3.247140 3.726976 3.716683 3.240080 3.061958 22 H 2.165000 3.445859 2.240497 1.080134 3.868926 23 H 1.080147 2.240567 3.445581 2.164999 3.297663 6 7 8 9 10 6 H 0.000000 7 C 2.241200 0.000000 8 H 2.450288 1.101528 0.000000 9 H 4.280806 2.197980 2.548457 0.000000 10 H 2.547179 3.506750 4.269849 4.810753 0.000000 11 C 3.422085 2.472439 2.794345 2.217708 3.513379 12 H 3.527964 2.709257 2.573257 2.565581 4.211271 13 H 4.491924 3.446394 3.789631 2.529664 4.185865 14 C 2.810369 2.915454 3.400341 3.513505 2.216774 15 H 2.590193 3.302177 3.498075 4.208986 2.564946 16 H 3.802702 3.932454 4.471416 4.188778 2.526791 17 O 2.029891 2.391674 3.142603 4.312508 2.724853 18 O 3.129839 1.446396 2.029093 2.724700 4.324410 19 C 3.064068 2.363749 3.070627 3.958054 3.974816 20 H 3.465590 3.079414 3.487227 4.779275 4.777493 21 H 3.920837 3.061966 3.927983 4.199335 4.217540 22 H 4.936229 3.301431 4.234334 2.447823 4.318050 23 H 4.229815 3.869882 4.933631 4.317594 2.448301 11 12 13 14 15 11 C 0.000000 12 H 1.102021 0.000000 13 H 1.103948 1.762863 0.000000 14 C 1.544067 2.188928 2.189684 0.000000 15 H 2.188899 2.316613 2.911840 1.101921 0.000000 16 H 2.189711 2.909947 2.316010 1.103948 1.763049 17 O 4.213551 4.688875 5.150653 3.762437 4.069659 18 O 3.763650 4.065562 4.602418 4.215716 4.681414 19 C 4.600447 5.037983 5.471879 4.603613 5.039339 20 H 5.472696 5.759542 6.405107 5.470436 5.753138 21 H 4.997830 5.609901 5.719910 5.001758 5.612449 22 H 3.312295 4.242884 3.348125 3.877923 4.908624 23 H 3.877379 4.909433 4.158883 3.313664 4.243977 16 17 18 19 20 16 H 0.000000 17 O 4.598407 0.000000 18 O 5.158073 2.333441 0.000000 19 C 5.477422 1.441478 1.434909 0.000000 20 H 6.403541 2.061562 2.065783 1.104491 0.000000 21 H 5.727025 2.064384 2.072997 1.103600 1.874003 22 H 4.162755 4.155391 3.362886 3.873778 4.929832 23 H 3.351769 3.339305 4.178990 3.881652 4.927389 21 22 23 21 H 0.000000 22 H 3.484491 0.000000 23 H 3.494759 2.629646 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.630137 -0.684733 1.465983 2 6 0 0.740840 -1.303833 0.088714 3 6 0 0.734113 1.302070 0.116101 4 6 0 0.625595 0.653968 1.479879 5 6 0 -0.426022 -0.772517 -0.788890 6 1 0 -0.445923 -1.214715 -1.797416 7 6 0 -0.423512 0.781007 -0.777823 8 1 0 -0.429255 1.235463 -1.781218 9 1 0 0.712168 2.403813 0.174988 10 1 0 0.726372 -2.406652 0.124336 11 6 0 2.038537 0.781675 -0.551403 12 1 0 2.135075 1.180115 -1.574328 13 1 0 2.910114 1.162580 0.008925 14 6 0 2.041184 -0.762284 -0.569501 15 1 0 2.135673 -1.136337 -1.601676 16 1 0 2.915576 -1.153236 -0.020597 17 8 0 -1.679824 -1.166277 -0.186329 18 8 0 -1.687950 1.167145 -0.191175 19 6 0 -2.434321 0.002658 0.190747 20 1 0 -3.374223 -0.009602 -0.389196 21 1 0 -2.540588 -0.007116 1.289176 22 1 0 0.515922 1.290082 2.345917 23 1 0 0.521972 -1.339412 2.318282 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0389341 1.1615310 1.0483749 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.5404588996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\endo_pdt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000973 0.003271 -0.000472 Ang= -0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.112144095060 A.U. after 12 cycles NFock= 11 Conv=0.80D-08 -V/T= 0.9970 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 -0.001487191 -0.003500647 -0.001510550 2 6 0.002400437 0.001489435 0.002583778 3 6 0.000723500 -0.001312394 0.003531139 4 6 0.001246746 0.002134364 -0.003038668 5 6 -0.003672125 0.000637458 -0.003590904 6 1 0.000535953 -0.001092364 0.001823731 7 6 -0.002735620 -0.000274907 -0.004219114 8 1 0.001797806 0.000938584 0.000904372 9 1 0.000796009 0.001465950 -0.000327964 10 1 -0.000763843 -0.001429920 0.000560942 11 6 -0.000297477 0.001540211 -0.000134573 12 1 0.000602961 0.000469548 -0.000186351 13 1 -0.000339270 0.000137223 0.000124138 14 6 -0.001289715 -0.000671378 0.000387442 15 1 0.000024089 -0.000758350 0.000257566 16 1 -0.000261411 0.000262433 0.000108713 17 8 0.003561021 0.000344082 -0.001186117 18 8 0.002321373 -0.001132539 -0.000105720 19 6 -0.003504192 -0.002099519 0.000581777 20 1 -0.001512296 0.001919985 0.000601308 21 1 0.002151465 0.000005385 0.000352674 22 1 -0.000578114 -0.000436005 0.001473049 23 1 0.000279894 0.001363365 0.001009330 ------------------------------------------------------------------- Cartesian Forces: Max 0.004219114 RMS 0.001659988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002316536 RMS 0.000648039 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -2.71D-04 DEPred=-2.84D-04 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 3.58D-01 DXNew= 1.4270D+00 1.0750D+00 Trust test= 9.54D-01 RLast= 3.58D-01 DXMaxT set to 1.07D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00111 0.00445 0.00509 0.00793 0.01053 Eigenvalues --- 0.01117 0.02114 0.02887 0.03320 0.03669 Eigenvalues --- 0.04126 0.04492 0.04768 0.04934 0.04964 Eigenvalues --- 0.05053 0.05205 0.05650 0.06787 0.07019 Eigenvalues --- 0.07776 0.07799 0.07976 0.07985 0.08566 Eigenvalues --- 0.08932 0.09071 0.09742 0.10777 0.10992 Eigenvalues --- 0.11917 0.12086 0.13176 0.15410 0.15936 Eigenvalues --- 0.16609 0.18580 0.19822 0.22710 0.25134 Eigenvalues --- 0.25729 0.27185 0.27595 0.28537 0.29673 Eigenvalues --- 0.29908 0.31029 0.31461 0.31500 0.31569 Eigenvalues --- 0.31581 0.31582 0.31583 0.31773 0.33994 Eigenvalues --- 0.37223 0.37230 0.37520 0.37995 0.39099 Eigenvalues --- 0.40190 0.47756 0.59298 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.39895706D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.88162 0.79530 -0.67692 Iteration 1 RMS(Cart)= 0.04960443 RMS(Int)= 0.00286905 Iteration 2 RMS(Cart)= 0.00336621 RMS(Int)= 0.00107207 Iteration 3 RMS(Cart)= 0.00000521 RMS(Int)= 0.00107206 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00107206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86118 0.00034 -0.00052 0.00251 0.00188 2.86306 R2 2.52993 0.00177 -0.00869 0.00878 -0.00017 2.52976 R3 2.04118 -0.00088 0.00174 0.00205 0.00379 2.04497 R4 2.93611 0.00092 -0.00164 0.00327 0.00157 2.93768 R5 2.08529 0.00171 -0.00344 -0.00157 -0.00500 2.08029 R6 2.93816 0.00014 -0.00062 0.00190 0.00151 2.93966 R7 2.86074 0.00042 -0.00054 0.00277 0.00212 2.86285 R8 2.93407 0.00130 -0.00249 0.00068 -0.00200 2.93207 R9 2.08538 0.00169 -0.00338 -0.00152 -0.00490 2.08048 R10 2.93845 0.00019 -0.00076 0.00295 0.00238 2.94083 R11 2.04116 -0.00089 0.00169 0.00189 0.00358 2.04474 R12 2.08132 0.00184 -0.00395 -0.00338 -0.00732 2.07400 R13 2.93581 0.00116 -0.00245 -0.00678 -0.00923 2.92658 R14 2.73204 -0.00033 0.00092 0.00111 0.00226 2.73430 R15 2.08159 0.00199 -0.00421 -0.00381 -0.00802 2.07357 R16 2.73329 -0.00047 0.00286 0.00734 0.01016 2.74345 R17 2.08252 0.00052 -0.00066 0.00215 0.00149 2.08401 R18 2.08616 0.00032 -0.00066 0.00077 0.00012 2.08627 R19 2.91786 0.00176 -0.00484 -0.00088 -0.00510 2.91276 R20 2.08233 0.00058 -0.00073 0.00230 0.00157 2.08390 R21 2.08616 0.00032 -0.00064 0.00066 0.00003 2.08618 R22 2.72400 -0.00149 0.00408 0.00686 0.01068 2.73468 R23 2.71159 0.00015 -0.00028 -0.00647 -0.00708 2.70451 R24 2.08718 -0.00232 0.00338 -0.00024 0.00314 2.09033 R25 2.08550 -0.00197 0.00326 0.00079 0.00405 2.08955 A1 2.00266 -0.00009 0.00066 -0.00212 -0.00132 2.00134 A2 2.06832 0.00073 -0.00313 -0.00170 -0.00471 2.06361 A3 2.21122 -0.00061 0.00269 0.00415 0.00696 2.21818 A4 1.89554 -0.00062 0.00109 0.00190 0.00329 1.89883 A5 1.95878 0.00006 0.00008 -0.00142 -0.00153 1.95725 A6 1.87950 -0.00004 0.00335 0.00107 0.00438 1.88387 A7 1.92852 0.00012 0.00031 0.00105 0.00138 1.92990 A8 1.84405 0.00084 -0.00453 -0.00066 -0.00561 1.83845 A9 1.95274 -0.00032 -0.00044 -0.00180 -0.00193 1.95081 A10 1.89816 -0.00055 0.00205 0.00287 0.00515 1.90331 A11 1.95835 0.00010 -0.00021 -0.00220 -0.00263 1.95573 A12 1.87924 -0.00013 0.00282 0.00080 0.00363 1.88287 A13 1.92938 0.00003 0.00104 0.00196 0.00306 1.93245 A14 1.84003 0.00092 -0.00572 -0.00238 -0.00854 1.83148 A15 1.95381 -0.00034 -0.00017 -0.00096 -0.00082 1.95298 A16 2.00259 -0.00005 0.00053 -0.00245 -0.00183 2.00076 A17 2.21124 -0.00062 0.00277 0.00440 0.00724 2.21849 A18 2.06856 0.00070 -0.00312 -0.00159 -0.00464 2.06392 A19 1.97522 -0.00095 0.00615 0.00539 0.01119 1.98641 A20 1.91422 0.00021 -0.00151 -0.00069 -0.00227 1.91196 A21 1.89943 0.00120 -0.00442 0.00338 0.00047 1.89990 A22 1.99109 0.00009 0.00117 0.00032 0.00187 1.99297 A23 1.83032 0.00004 -0.00414 -0.00924 -0.01304 1.81729 A24 1.84500 -0.00048 0.00207 0.00034 0.00046 1.84547 A25 1.91866 -0.00027 0.00071 0.00232 0.00321 1.92187 A26 1.97130 -0.00075 0.00562 0.00586 0.01105 1.98235 A27 1.90570 0.00109 -0.00391 0.00246 -0.00033 1.90537 A28 1.98893 0.00028 0.00114 0.00132 0.00251 1.99144 A29 1.84256 -0.00010 -0.00031 0.00052 -0.00176 1.84080 A30 1.82840 -0.00012 -0.00408 -0.01355 -0.01692 1.81147 A31 1.92938 -0.00037 0.00144 -0.00096 0.00052 1.92990 A32 1.90598 0.00010 0.00018 -0.00033 -0.00014 1.90584 A33 1.91890 -0.00001 -0.00033 -0.00052 -0.00095 1.91794 A34 1.85170 0.00001 -0.00017 -0.00231 -0.00249 1.84922 A35 1.92890 0.00026 -0.00260 0.00021 -0.00230 1.92660 A36 1.92795 0.00001 0.00154 0.00389 0.00539 1.93335 A37 1.91972 -0.00004 0.00006 -0.00008 -0.00010 1.91962 A38 1.92840 -0.00028 0.00084 -0.00146 -0.00063 1.92777 A39 1.90560 0.00008 0.00035 -0.00060 -0.00023 1.90537 A40 1.92896 0.00023 -0.00283 0.00016 -0.00256 1.92640 A41 1.92799 0.00002 0.00171 0.00374 0.00538 1.93337 A42 1.85211 0.00000 -0.00008 -0.00178 -0.00185 1.85025 A43 1.91994 0.00045 0.00032 -0.00203 -0.00865 1.91129 A44 1.92412 -0.00019 0.00223 -0.00251 -0.00786 1.91626 A45 1.89254 0.00030 0.00008 -0.00151 -0.00755 1.88499 A46 1.87451 0.00045 -0.00718 -0.01085 -0.01651 1.85799 A47 1.87925 0.00109 -0.00500 0.00149 -0.00234 1.87691 A48 1.88798 -0.00093 0.00383 -0.00520 -0.00009 1.88789 A49 1.89884 -0.00036 0.00446 0.00836 0.01399 1.91283 A50 2.02704 -0.00047 0.00381 0.00704 0.01051 2.03755 D1 -0.99013 -0.00052 -0.00129 0.00188 0.00098 -0.98915 D2 -3.12746 -0.00027 -0.00249 0.00016 -0.00206 -3.12952 D3 0.99901 0.00013 -0.00433 0.00261 -0.00168 0.99732 D4 2.10700 0.00020 0.02520 0.00966 0.03497 2.14197 D5 -0.03033 0.00045 0.02400 0.00794 0.03194 0.00160 D6 -2.18705 0.00085 0.02216 0.01039 0.03231 -2.15474 D7 -0.00155 0.00004 0.00239 -0.00245 -0.00008 -0.00163 D8 3.09619 0.00081 0.02893 0.00758 0.03657 3.13277 D9 -3.09441 -0.00079 -0.02636 -0.01079 -0.03725 -3.13166 D10 0.00334 -0.00002 0.00018 -0.00075 -0.00059 0.00274 D11 -3.09296 0.00006 0.00488 0.00850 0.01341 -3.07955 D12 0.94504 0.00052 -0.00020 0.00433 0.00374 0.94877 D13 -1.06558 0.00032 0.00066 0.00242 0.00416 -1.06142 D14 -0.93738 -0.00021 0.00591 0.00868 0.01461 -0.92277 D15 3.10061 0.00025 0.00083 0.00451 0.00494 3.10555 D16 1.08999 0.00005 0.00169 0.00260 0.00536 1.09535 D17 1.17794 -0.00003 0.00275 0.00671 0.00966 1.18760 D18 -1.06724 0.00044 -0.00233 0.00254 -0.00002 -1.06726 D19 -3.07787 0.00023 -0.00147 0.00063 0.00041 -3.07746 D20 -0.94624 -0.00014 0.00277 -0.00073 0.00212 -0.94411 D21 -3.08056 -0.00022 0.00573 0.00010 0.00583 -3.07474 D22 1.17201 -0.00009 0.00513 0.00345 0.00857 1.18058 D23 1.07702 -0.00046 0.00341 0.00162 0.00518 1.08220 D24 -1.05731 -0.00054 0.00637 0.00246 0.00888 -1.04843 D25 -3.08792 -0.00042 0.00577 0.00581 0.01162 -3.07630 D26 -3.10663 0.00002 0.00063 0.00148 0.00227 -3.10436 D27 1.04223 -0.00005 0.00359 0.00232 0.00598 1.04821 D28 -0.98838 0.00007 0.00299 0.00567 0.00872 -0.97967 D29 0.98759 0.00057 -0.00347 -0.00078 -0.00468 0.98291 D30 -2.11399 -0.00010 -0.02793 -0.01010 -0.03818 -2.15217 D31 3.12757 0.00029 -0.00088 0.00226 0.00108 3.12865 D32 0.02599 -0.00038 -0.02533 -0.00706 -0.03242 -0.00643 D33 -0.99802 -0.00016 0.00075 0.00017 0.00087 -0.99714 D34 2.18359 -0.00083 -0.02371 -0.00915 -0.03263 2.15096 D35 -0.93106 -0.00052 0.00290 0.00306 0.00641 -0.92465 D36 3.10930 -0.00007 -0.00340 -0.00535 -0.00874 3.10056 D37 1.08260 -0.00018 0.00072 0.00637 0.00589 1.08850 D38 -3.08842 -0.00029 0.00114 0.00259 0.00418 -3.08425 D39 0.95194 0.00015 -0.00516 -0.00582 -0.01097 0.94096 D40 -1.07476 0.00005 -0.00105 0.00590 0.00366 -1.07110 D41 1.08012 -0.00046 0.00428 0.00410 0.00865 1.08877 D42 -1.16270 -0.00001 -0.00202 -0.00430 -0.00650 -1.16921 D43 3.09378 -0.00012 0.00209 0.00742 0.00813 3.10191 D44 3.08439 0.00025 -0.00522 0.00336 -0.00187 3.08251 D45 -1.16788 0.00011 -0.00449 -0.00019 -0.00467 -1.17256 D46 0.95004 0.00018 -0.00268 0.00408 0.00131 0.95135 D47 1.06021 0.00050 -0.00612 0.00087 -0.00526 1.05495 D48 3.09113 0.00035 -0.00539 -0.00268 -0.00806 3.08307 D49 -1.07414 0.00042 -0.00359 0.00159 -0.00207 -1.07621 D50 -1.03844 0.00007 -0.00363 0.00052 -0.00319 -1.04162 D51 0.99248 -0.00007 -0.00291 -0.00303 -0.00599 0.98649 D52 3.11040 0.00000 -0.00110 0.00124 0.00000 3.11040 D53 -0.00934 0.00001 -0.00124 -0.00524 -0.00648 -0.01582 D54 2.22377 -0.00101 0.00771 0.00576 0.01347 2.23724 D55 -2.06263 -0.00108 0.00318 -0.00959 -0.00673 -2.06935 D56 -2.24576 0.00105 -0.00917 -0.01223 -0.02133 -2.26709 D57 -0.01265 0.00003 -0.00022 -0.00123 -0.00138 -0.01403 D58 1.98414 -0.00004 -0.00475 -0.01659 -0.02158 1.96256 D59 2.03570 0.00125 -0.00605 -0.00142 -0.00681 2.02889 D60 -2.01437 0.00023 0.00290 0.00958 0.01313 -2.00124 D61 -0.01759 0.00017 -0.00164 -0.00578 -0.00706 -0.02465 D62 2.05274 -0.00007 -0.01574 -0.09138 -0.10706 1.94568 D63 -2.11199 -0.00054 -0.01321 -0.08847 -0.10097 -2.21296 D64 -0.00224 -0.00065 -0.01288 -0.09244 -0.10489 -0.10713 D65 -2.03056 0.00019 0.01662 0.09844 0.11551 -1.91505 D66 0.03143 0.00036 0.01530 0.10268 0.11814 0.14957 D67 2.13663 0.00058 0.01444 0.09794 0.11220 2.24883 D68 -0.00263 -0.00005 0.00046 -0.00265 -0.00216 -0.00479 D69 2.13136 -0.00028 -0.00034 -0.00444 -0.00472 2.12665 D70 -2.10743 -0.00014 -0.00109 -0.00425 -0.00528 -2.11271 D71 -2.13726 0.00024 0.00061 -0.00123 -0.00065 -2.13791 D72 -0.00327 0.00001 -0.00019 -0.00303 -0.00321 -0.00648 D73 2.04112 0.00016 -0.00094 -0.00283 -0.00377 2.03735 D74 2.10209 0.00007 0.00145 -0.00090 0.00052 2.10261 D75 -2.04710 -0.00016 0.00065 -0.00269 -0.00203 -2.04914 D76 -0.00271 -0.00001 -0.00010 -0.00250 -0.00260 -0.00531 D77 0.02169 0.00090 0.02290 0.15858 0.18107 0.20276 D78 2.05813 0.00020 0.02355 0.14593 0.16862 2.22675 D79 -2.03008 0.00057 0.02027 0.14870 0.16985 -1.86023 D80 -0.03375 -0.00078 -0.02392 -0.16276 -0.18612 -0.21987 D81 -2.06149 -0.00098 -0.01754 -0.14639 -0.16274 -2.22424 D82 2.00546 0.00048 -0.02737 -0.15726 -0.18548 1.81998 Item Value Threshold Converged? Maximum Force 0.002317 0.000450 NO RMS Force 0.000648 0.000300 NO Maximum Displacement 0.316154 0.001800 NO RMS Displacement 0.049886 0.001200 NO Predicted change in Energy=-4.279113D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.630416 2.077666 -0.976656 2 6 0 -0.753661 1.141498 -0.170231 3 6 0 0.395820 3.366973 -0.876700 4 6 0 -1.038893 3.221948 -1.341091 5 6 0 0.532243 0.831660 -0.986989 6 1 0 1.200940 0.108255 -0.503183 7 6 0 1.220090 2.158309 -1.393541 8 1 0 2.284705 2.209319 -1.132724 9 1 0 0.844378 4.315499 -1.210117 10 1 0 -1.276420 0.210111 0.096404 11 6 0 0.412422 3.230350 0.673422 12 1 0 1.446450 3.268973 1.054846 13 1 0 -0.108122 4.095627 1.119702 14 6 0 -0.264864 1.910155 1.090779 15 1 0 0.433844 1.288001 1.674552 16 1 0 -1.126185 2.104374 1.753452 17 8 0 0.154961 0.189052 -2.227279 18 8 0 1.218710 2.166183 -2.845289 19 6 0 0.426190 1.079787 -3.335075 20 1 0 1.036763 0.505376 -4.056759 21 1 0 -0.544668 1.463698 -3.699379 22 1 0 -1.472611 4.024651 -1.922761 23 1 0 -2.640466 1.763526 -1.205060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515067 0.000000 3 C 2.403733 2.602526 0.000000 4 C 1.338690 2.404275 1.514956 0.000000 5 C 2.495943 1.554556 2.541375 2.882245 0.000000 6 H 3.481283 2.235825 3.377422 3.926070 1.097515 7 C 2.881958 2.534972 1.551585 2.497416 1.548681 8 H 3.920441 3.361295 2.230157 3.480681 2.233899 9 H 3.344698 3.702617 1.100942 2.181678 3.504904 10 H 2.182781 1.100842 3.702580 3.345739 2.198028 11 C 2.867860 2.536691 1.556219 2.482871 2.919766 12 H 3.874702 3.296582 2.200976 3.452486 3.308377 13 H 3.283940 3.287480 2.184150 2.772210 3.937219 14 C 2.483360 1.555604 2.535704 2.869479 2.472984 15 H 3.451615 2.198831 3.291270 3.873398 2.702171 16 H 2.776410 2.183222 3.290646 3.291320 3.446767 17 O 2.884179 2.442170 3.461395 3.377732 1.446930 18 O 3.408392 3.477953 2.448344 2.911018 2.388612 19 C 3.284437 3.378179 3.357939 3.272812 2.363540 20 H 4.367262 4.326127 4.325775 4.366116 3.128017 21 H 2.994833 3.549982 3.531924 2.982821 2.986012 22 H 2.170431 3.449757 2.240049 1.082028 3.884624 23 H 1.082152 2.240050 3.449332 2.170376 3.313912 6 7 8 9 10 6 H 0.000000 7 C 2.235134 0.000000 8 H 2.446496 1.097284 0.000000 9 H 4.281098 2.197334 2.552749 0.000000 10 H 2.550919 3.499710 4.264880 4.801978 0.000000 11 C 3.428358 2.464535 2.794658 2.216270 3.508131 12 H 3.532402 2.698038 2.571186 2.566664 4.205861 13 H 4.499615 3.440020 3.789089 2.526589 4.184411 14 C 2.817116 2.904912 3.396140 3.508592 2.214087 15 H 2.592829 3.284633 3.486447 4.201857 2.564645 16 H 3.806889 3.925746 4.469362 4.189861 2.521232 17 O 2.018194 2.389057 3.132944 4.305518 2.729248 18 O 3.117827 1.451770 2.017693 2.726440 4.324979 19 C 3.092527 2.358610 3.095201 3.893606 3.928137 20 H 3.579464 3.139830 3.607044 4.759982 4.763062 21 H 3.885877 2.985590 3.892174 4.032201 4.063854 22 H 4.949873 3.318728 4.247001 2.441494 4.320444 23 H 4.241339 3.885264 4.945834 4.319344 2.442853 11 12 13 14 15 11 C 0.000000 12 H 1.102810 0.000000 13 H 1.104009 1.761890 0.000000 14 C 1.541368 2.185468 2.191276 0.000000 15 H 2.185278 2.309471 2.912791 1.102752 0.000000 16 H 2.191255 2.909088 2.324474 1.103961 1.762493 17 O 4.210682 4.682542 5.151001 3.761377 4.063219 18 O 3.763493 4.059441 4.604822 4.214163 4.670779 19 C 4.548973 5.010476 5.406090 4.555793 5.013958 20 H 5.494534 5.825274 6.402844 5.492248 5.815835 21 H 4.812324 5.461339 5.508281 4.819048 5.465116 22 H 3.305213 4.237702 3.335183 3.874425 4.905557 23 H 3.873034 4.906774 4.154031 3.306942 4.239066 16 17 18 19 20 16 H 0.000000 17 O 4.599566 0.000000 18 O 5.162439 2.328636 0.000000 19 C 5.417818 1.447130 1.431165 0.000000 20 H 6.402632 2.055392 2.063745 1.106154 0.000000 21 H 5.521050 2.069126 2.081455 1.105745 1.883356 22 H 4.161973 4.177744 3.398260 3.777871 4.820396 23 H 3.340961 3.367241 4.212567 3.795898 4.820492 21 22 23 21 H 0.000000 22 H 3.252066 0.000000 23 H 3.271680 2.644176 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.596679 -0.689699 1.466623 2 6 0 0.733522 -1.302185 0.087651 3 6 0 0.719990 1.300057 0.123641 4 6 0 0.588553 0.648838 1.485159 5 6 0 -0.416985 -0.770937 -0.812767 6 1 0 -0.432762 -1.211751 -1.817741 7 6 0 -0.412730 0.777679 -0.799117 8 1 0 -0.411992 1.234567 -1.796756 9 1 0 0.695310 2.398906 0.186857 10 1 0 0.723259 -2.402519 0.119493 11 6 0 2.036723 0.785560 -0.526993 12 1 0 2.146723 1.186498 -1.548433 13 1 0 2.898898 1.171037 0.044756 14 6 0 2.042127 -0.755601 -0.551647 15 1 0 2.148162 -1.122665 -1.586094 16 1 0 2.909997 -1.153035 0.002952 17 8 0 -1.683423 -1.165025 -0.234462 18 8 0 -1.696934 1.163557 -0.242740 19 6 0 -2.376123 0.006912 0.256369 20 1 0 -3.388258 -0.017800 -0.189218 21 1 0 -2.317996 -0.009681 1.360460 22 1 0 0.493655 1.289166 2.352200 23 1 0 0.507319 -1.354721 2.315631 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0290863 1.1716510 1.0612477 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0577553947 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\endo_pdt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001226 0.002045 -0.000577 Ang= -0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.112630102235 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9970 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 -0.002222298 -0.003050987 0.000751979 2 6 0.003725233 0.001947246 0.002742749 3 6 0.000770443 -0.002272124 0.004788437 4 6 0.001111194 0.003345753 -0.001136971 5 6 -0.007239337 -0.001026227 -0.005370495 6 1 0.001179206 -0.002217116 0.003504380 7 6 -0.003131770 0.002136432 -0.009380515 8 1 0.003619355 0.001690763 0.002018462 9 1 0.001489003 0.002448344 -0.000789938 10 1 -0.001304694 -0.002599495 0.000737598 11 6 -0.000342066 0.003093150 -0.000418232 12 1 0.000468376 0.000672164 -0.000489922 13 1 -0.000552626 -0.000115388 0.000169346 14 6 -0.002351324 -0.001526155 0.000825420 15 1 -0.000283875 -0.000857702 0.000133917 16 1 -0.000186493 0.000567317 0.000015510 17 8 0.005028234 0.002386546 -0.002591123 18 8 0.002922081 -0.001560490 0.001865591 19 6 -0.005555866 -0.005738289 0.000657604 20 1 -0.002010127 0.003229938 0.001115913 21 1 0.003437981 -0.000170185 -0.000257435 22 1 -0.000217470 -0.002023235 0.001099382 23 1 0.001646840 0.001639738 0.000008342 ------------------------------------------------------------------- Cartesian Forces: Max 0.009380515 RMS 0.002689610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004069972 RMS 0.001145975 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -4.86D-04 DEPred=-4.28D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 5.23D-01 DXNew= 1.8079D+00 1.5691D+00 Trust test= 1.14D+00 RLast= 5.23D-01 DXMaxT set to 1.57D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00089 0.00443 0.00508 0.00797 0.01062 Eigenvalues --- 0.01352 0.02118 0.02963 0.03329 0.03658 Eigenvalues --- 0.04078 0.04493 0.04794 0.04906 0.04972 Eigenvalues --- 0.05049 0.05201 0.05653 0.06883 0.07094 Eigenvalues --- 0.07785 0.07902 0.07970 0.07989 0.08738 Eigenvalues --- 0.08879 0.09023 0.09750 0.10634 0.10724 Eigenvalues --- 0.11876 0.12002 0.13142 0.15368 0.15997 Eigenvalues --- 0.16574 0.18513 0.19836 0.23352 0.25644 Eigenvalues --- 0.25705 0.27173 0.27595 0.28874 0.29884 Eigenvalues --- 0.30237 0.30997 0.31461 0.31514 0.31581 Eigenvalues --- 0.31582 0.31582 0.31590 0.32126 0.34739 Eigenvalues --- 0.37223 0.37230 0.37465 0.38341 0.38955 Eigenvalues --- 0.40284 0.51217 0.59092 RFO step: Lambda=-8.42339088D-04 EMin= 8.88543171D-04 Quartic linear search produced a step of 0.26898. Iteration 1 RMS(Cart)= 0.04156396 RMS(Int)= 0.00218472 Iteration 2 RMS(Cart)= 0.00251252 RMS(Int)= 0.00093139 Iteration 3 RMS(Cart)= 0.00000349 RMS(Int)= 0.00093139 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00093139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86306 -0.00049 0.00051 0.00027 0.00071 2.86377 R2 2.52976 0.00128 -0.00005 -0.00286 -0.00308 2.52668 R3 2.04497 -0.00201 0.00102 -0.00179 -0.00077 2.04420 R4 2.93768 0.00120 0.00042 -0.00014 0.00020 2.93788 R5 2.08029 0.00300 -0.00135 0.00294 0.00160 2.08189 R6 2.93966 0.00016 0.00041 -0.00140 -0.00082 2.93884 R7 2.86285 -0.00034 0.00057 0.00053 0.00102 2.86388 R8 2.93207 0.00209 -0.00054 0.00018 -0.00047 2.93160 R9 2.08048 0.00296 -0.00132 0.00292 0.00160 2.08208 R10 2.94083 0.00004 0.00064 -0.00147 -0.00067 2.94016 R11 2.04474 -0.00200 0.00096 -0.00188 -0.00091 2.04382 R12 2.07400 0.00372 -0.00197 0.00351 0.00154 2.07554 R13 2.92658 0.00385 -0.00248 0.00222 -0.00027 2.92632 R14 2.73430 -0.00009 0.00061 0.00098 0.00172 2.73603 R15 2.07357 0.00407 -0.00216 0.00390 0.00174 2.07531 R16 2.74345 -0.00167 0.00273 0.00198 0.00473 2.74818 R17 2.08401 0.00029 0.00040 0.00089 0.00129 2.08530 R18 2.08627 0.00024 0.00003 0.00037 0.00040 2.08668 R19 2.91276 0.00331 -0.00137 0.00057 -0.00032 2.91244 R20 2.08390 0.00037 0.00042 0.00104 0.00146 2.08536 R21 2.08618 0.00025 0.00001 0.00042 0.00042 2.08661 R22 2.73468 -0.00306 0.00287 0.00058 0.00324 2.73792 R23 2.70451 0.00151 -0.00190 0.01024 0.00807 2.71258 R24 2.09033 -0.00351 0.00085 -0.00442 -0.00358 2.08675 R25 2.08955 -0.00299 0.00109 -0.00308 -0.00199 2.08756 A1 2.00134 0.00035 -0.00035 -0.00013 -0.00040 2.00094 A2 2.06361 0.00100 -0.00127 0.00284 0.00133 2.06494 A3 2.21818 -0.00134 0.00187 -0.00257 -0.00094 2.21724 A4 1.89883 -0.00065 0.00089 -0.00056 0.00055 1.89939 A5 1.95725 0.00041 -0.00041 0.00019 -0.00041 1.95685 A6 1.88387 -0.00099 0.00118 -0.00219 -0.00103 1.88284 A7 1.92990 -0.00022 0.00037 -0.00044 -0.00001 1.92988 A8 1.83845 0.00165 -0.00151 0.00468 0.00282 1.84127 A9 1.95081 -0.00016 -0.00052 -0.00145 -0.00171 1.94910 A10 1.90331 -0.00061 0.00139 0.00067 0.00227 1.90559 A11 1.95573 0.00050 -0.00071 0.00016 -0.00073 1.95499 A12 1.88287 -0.00110 0.00098 -0.00349 -0.00252 1.88035 A13 1.93245 -0.00036 0.00082 -0.00023 0.00065 1.93310 A14 1.83148 0.00183 -0.00230 0.00490 0.00225 1.83374 A15 1.95298 -0.00022 -0.00022 -0.00176 -0.00172 1.95126 A16 2.00076 0.00050 -0.00049 -0.00010 -0.00049 2.00028 A17 2.21849 -0.00142 0.00195 -0.00259 -0.00084 2.21765 A18 2.06392 0.00092 -0.00125 0.00274 0.00129 2.06520 A19 1.98641 -0.00174 0.00301 -0.00791 -0.00519 1.98123 A20 1.91196 0.00013 -0.00061 -0.00085 -0.00142 1.91054 A21 1.89990 0.00233 0.00013 0.01349 0.01472 1.91462 A22 1.99297 0.00056 0.00050 0.00042 0.00128 1.99425 A23 1.81729 0.00006 -0.00351 -0.00287 -0.00595 1.81134 A24 1.84547 -0.00116 0.00012 -0.00079 -0.00237 1.84309 A25 1.92187 -0.00079 0.00086 -0.00109 -0.00016 1.92171 A26 1.98235 -0.00139 0.00297 -0.00618 -0.00352 1.97883 A27 1.90537 0.00244 -0.00009 0.01369 0.01475 1.92012 A28 1.99144 0.00092 0.00068 0.00240 0.00342 1.99487 A29 1.84080 -0.00080 -0.00047 -0.00321 -0.00546 1.83534 A30 1.81147 -0.00013 -0.00455 -0.00463 -0.00874 1.80273 A31 1.92990 -0.00059 0.00014 -0.00183 -0.00167 1.92823 A32 1.90584 0.00027 -0.00004 -0.00009 -0.00011 1.90574 A33 1.91794 -0.00003 -0.00026 -0.00069 -0.00101 1.91693 A34 1.84922 0.00005 -0.00067 0.00051 -0.00017 1.84905 A35 1.92660 0.00045 -0.00062 0.00319 0.00267 1.92927 A36 1.93335 -0.00015 0.00145 -0.00111 0.00029 1.93363 A37 1.91962 -0.00006 -0.00003 -0.00030 -0.00038 1.91924 A38 1.92777 -0.00044 -0.00017 -0.00183 -0.00199 1.92578 A39 1.90537 0.00022 -0.00006 0.00025 0.00021 1.90558 A40 1.92640 0.00040 -0.00069 0.00274 0.00214 1.92855 A41 1.93337 -0.00015 0.00145 -0.00128 0.00011 1.93348 A42 1.85025 0.00002 -0.00050 0.00040 -0.00011 1.85014 A43 1.91129 0.00143 -0.00233 -0.00573 -0.01425 1.89705 A44 1.91626 0.00069 -0.00211 -0.00828 -0.01676 1.89950 A45 1.88499 -0.00033 -0.00203 -0.01019 -0.01758 1.86741 A46 1.85799 0.00137 -0.00444 -0.00113 -0.00423 1.85376 A47 1.87691 0.00187 -0.00063 0.00970 0.01013 1.88704 A48 1.88789 -0.00124 -0.00002 -0.00497 -0.00380 1.88410 A49 1.91283 -0.00058 0.00376 0.00776 0.01255 1.92538 A50 2.03755 -0.00098 0.00283 -0.00225 0.00050 2.03804 D1 -0.98915 -0.00057 0.00026 -0.00335 -0.00277 -0.99192 D2 -3.12952 -0.00011 -0.00055 -0.00254 -0.00287 -3.13239 D3 0.99732 0.00053 -0.00045 0.00071 0.00028 0.99760 D4 2.14197 -0.00046 0.00941 0.00902 0.01860 2.16057 D5 0.00160 0.00001 0.00859 0.00984 0.01850 0.02010 D6 -2.15474 0.00064 0.00869 0.01309 0.02165 -2.13309 D7 -0.00163 0.00002 -0.00002 0.00264 0.00262 0.00098 D8 3.13277 0.00014 0.00984 0.01190 0.02162 -3.12879 D9 -3.13166 -0.00012 -0.01002 -0.01107 -0.02098 3.13055 D10 0.00274 0.00000 -0.00016 -0.00181 -0.00197 0.00077 D11 -3.07955 -0.00042 0.00361 -0.00504 -0.00141 -3.08095 D12 0.94877 0.00013 0.00101 0.00159 0.00228 0.95105 D13 -1.06142 0.00015 0.00112 -0.00446 -0.00229 -1.06372 D14 -0.92277 -0.00049 0.00393 -0.00546 -0.00155 -0.92432 D15 3.10555 0.00006 0.00133 0.00117 0.00213 3.10769 D16 1.09535 0.00008 0.00144 -0.00488 -0.00244 1.09292 D17 1.18760 0.00019 0.00260 -0.00463 -0.00191 1.18569 D18 -1.06726 0.00074 0.00000 0.00200 0.00177 -1.06549 D19 -3.07746 0.00076 0.00011 -0.00405 -0.00280 -3.08026 D20 -0.94411 -0.00019 0.00057 -0.00150 -0.00086 -0.94497 D21 -3.07474 -0.00036 0.00157 -0.00353 -0.00198 -3.07671 D22 1.18058 -0.00027 0.00230 -0.00311 -0.00083 1.17974 D23 1.08220 -0.00058 0.00139 -0.00085 0.00070 1.08289 D24 -1.04843 -0.00075 0.00239 -0.00287 -0.00042 -1.04885 D25 -3.07630 -0.00066 0.00313 -0.00246 0.00072 -3.07558 D26 -3.10436 0.00009 0.00061 0.00073 0.00149 -3.10287 D27 1.04821 -0.00008 0.00161 -0.00129 0.00037 1.04858 D28 -0.97967 0.00002 0.00234 -0.00088 0.00151 -0.97815 D29 0.98291 0.00068 -0.00126 -0.00073 -0.00232 0.98060 D30 -2.15217 0.00059 -0.01027 -0.00909 -0.01954 -2.17171 D31 3.12865 0.00013 0.00029 -0.00044 -0.00038 3.12828 D32 -0.00643 0.00004 -0.00872 -0.00881 -0.01760 -0.02403 D33 -0.99714 -0.00059 0.00023 -0.00501 -0.00479 -1.00194 D34 2.15096 -0.00068 -0.00878 -0.01337 -0.02201 2.12894 D35 -0.92465 -0.00015 0.00172 0.00004 0.00210 -0.92255 D36 3.10056 0.00043 -0.00235 0.00284 0.00047 3.10103 D37 1.08850 -0.00016 0.00159 0.00338 0.00389 1.09239 D38 -3.08425 -0.00012 0.00112 -0.00047 0.00103 -3.08322 D39 0.94096 0.00046 -0.00295 0.00233 -0.00060 0.94036 D40 -1.07110 -0.00013 0.00098 0.00287 0.00282 -1.06828 D41 1.08877 -0.00076 0.00233 -0.00118 0.00138 1.09015 D42 -1.16921 -0.00018 -0.00175 0.00162 -0.00025 -1.16946 D43 3.10191 -0.00078 0.00219 0.00215 0.00318 3.10509 D44 3.08251 0.00038 -0.00050 0.00563 0.00514 3.08765 D45 -1.17256 0.00026 -0.00126 0.00515 0.00391 -1.16864 D46 0.95135 0.00023 0.00035 0.00329 0.00356 0.95491 D47 1.05495 0.00069 -0.00141 0.00405 0.00258 1.05754 D48 3.08307 0.00057 -0.00217 0.00357 0.00136 3.08443 D49 -1.07621 0.00053 -0.00056 0.00171 0.00101 -1.07520 D50 -1.04162 0.00011 -0.00086 0.00225 0.00134 -1.04029 D51 0.98649 -0.00001 -0.00161 0.00177 0.00011 0.98661 D52 3.11040 -0.00005 0.00000 -0.00010 -0.00024 3.11016 D53 -0.01582 0.00005 -0.00174 -0.00053 -0.00227 -0.01809 D54 2.23724 -0.00179 0.00362 -0.00800 -0.00441 2.23283 D55 -2.06935 -0.00198 -0.00181 -0.01432 -0.01652 -2.08587 D56 -2.26709 0.00186 -0.00574 0.01069 0.00500 -2.26209 D57 -0.01403 0.00002 -0.00037 0.00322 0.00286 -0.01117 D58 1.96256 -0.00017 -0.00580 -0.00310 -0.00925 1.95331 D59 2.02889 0.00222 -0.00183 0.01444 0.01299 2.04188 D60 -2.00124 0.00038 0.00353 0.00697 0.01086 -1.99038 D61 -0.02465 0.00019 -0.00190 0.00065 -0.00126 -0.02591 D62 1.94568 -0.00002 -0.02880 -0.06548 -0.09419 1.85149 D63 -2.21296 -0.00085 -0.02716 -0.06950 -0.09617 -2.30913 D64 -0.10713 -0.00072 -0.02821 -0.07076 -0.09861 -0.20574 D65 -1.91505 0.00033 0.03107 0.06618 0.09713 -1.81792 D66 0.14957 0.00019 0.03178 0.07002 0.10136 0.25093 D67 2.24883 0.00081 0.03018 0.06915 0.09883 2.34766 D68 -0.00479 -0.00010 -0.00058 -0.00075 -0.00133 -0.00611 D69 2.12665 -0.00042 -0.00127 -0.00143 -0.00266 2.12399 D70 -2.11271 -0.00024 -0.00142 -0.00003 -0.00140 -2.11412 D71 -2.13791 0.00037 -0.00018 -0.00011 -0.00032 -2.13824 D72 -0.00648 0.00004 -0.00086 -0.00079 -0.00165 -0.00813 D73 2.03735 0.00022 -0.00101 0.00061 -0.00040 2.03695 D74 2.10261 0.00012 0.00014 -0.00203 -0.00194 2.10068 D75 -2.04914 -0.00021 -0.00055 -0.00271 -0.00327 -2.05241 D76 -0.00531 -0.00003 -0.00070 -0.00131 -0.00201 -0.00733 D77 0.20276 0.00082 0.04870 0.11582 0.16396 0.36672 D78 2.22675 -0.00009 0.04536 0.10453 0.14916 2.37591 D79 -1.86023 0.00067 0.04569 0.10689 0.15321 -1.70702 D80 -0.21987 -0.00070 -0.05006 -0.11546 -0.16483 -0.38470 D81 -2.22424 -0.00150 -0.04378 -0.10638 -0.14923 -2.37347 D82 1.81998 0.00103 -0.04989 -0.10541 -0.15597 1.66401 Item Value Threshold Converged? Maximum Force 0.004070 0.000450 NO RMS Force 0.001146 0.000300 NO Maximum Displacement 0.276079 0.001800 NO RMS Displacement 0.041926 0.001200 NO Predicted change in Energy=-5.571760D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.612265 2.060356 -1.005056 2 6 0 -0.741716 1.133486 -0.180661 3 6 0 0.407099 3.356554 -0.886697 4 6 0 -1.021926 3.203924 -1.367662 5 6 0 0.555466 0.821648 -0.978812 6 1 0 1.217977 0.104618 -0.475548 7 6 0 1.243905 2.148406 -1.383463 8 1 0 2.304834 2.209798 -1.106494 9 1 0 0.855884 4.305942 -1.220159 10 1 0 -1.265067 0.201707 0.086929 11 6 0 0.400844 3.233759 0.664304 12 1 0 1.429875 3.283412 1.059679 13 1 0 -0.131628 4.100021 1.094852 14 6 0 -0.275612 1.913301 1.081551 15 1 0 0.416981 1.296421 1.679498 16 1 0 -1.147623 2.107815 1.730387 17 8 0 0.216569 0.163517 -2.223103 18 8 0 1.278412 2.130927 -2.837224 19 6 0 0.391268 1.106040 -3.309508 20 1 0 0.906503 0.554988 -4.115899 21 1 0 -0.596571 1.536262 -3.553284 22 1 0 -1.458016 4.008308 -1.944316 23 1 0 -2.623981 1.749779 -1.228989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515443 0.000000 3 C 2.402492 2.600056 0.000000 4 C 1.337061 2.402957 1.515498 0.000000 5 C 2.496827 1.554660 2.540915 2.883507 0.000000 6 H 3.480741 2.232918 3.376634 3.926669 1.098329 7 C 2.882473 2.533670 1.551336 2.499671 1.548541 8 H 3.921261 3.361113 2.228174 3.481929 2.236863 9 H 3.343753 3.700993 1.101790 2.182285 3.505539 10 H 2.183473 1.101687 3.700966 3.344886 2.198743 11 C 2.866398 2.535853 1.555867 2.480735 2.922673 12 H 3.874740 3.297944 2.199955 3.451033 3.313657 13 H 3.280568 3.286254 2.183920 2.767597 3.939532 14 C 2.482377 1.555167 2.534379 2.867287 2.475378 15 H 3.450835 2.197571 3.290836 3.872235 2.703923 16 H 2.775030 2.183159 3.290234 3.288641 3.448840 17 O 2.902804 2.455752 3.466666 3.392599 1.447842 18 O 3.423132 3.483264 2.462906 2.933000 2.385489 19 C 3.199275 3.327775 3.306822 3.188887 2.353717 20 H 4.276409 4.305506 4.304175 4.276507 3.167909 21 H 2.792808 3.399688 3.381051 2.781900 2.909600 22 H 2.168069 3.447922 2.240981 1.081545 3.891159 23 H 1.081746 2.240922 3.447657 2.168029 3.321581 6 7 8 9 10 6 H 0.000000 7 C 2.236527 0.000000 8 H 2.451762 1.098204 0.000000 9 H 4.282135 2.198224 2.550724 0.000000 10 H 2.547805 3.499518 4.266249 4.801213 0.000000 11 C 3.429066 2.466190 2.794530 2.215364 3.507414 12 H 3.536461 2.700328 2.571090 2.563726 4.207833 13 H 4.500093 3.441357 3.788827 2.525244 4.182994 14 C 2.815440 2.905254 3.396197 3.507546 2.213108 15 H 2.589635 3.285028 3.487119 4.202125 2.562022 16 H 3.804604 3.926464 4.469648 4.189454 2.519523 17 O 2.015003 2.387509 3.129687 4.309792 2.744622 18 O 3.112410 1.454275 2.013750 2.743013 4.329185 19 C 3.117310 2.350141 3.119822 3.849755 3.885492 20 H 3.681305 3.181042 3.708133 4.738938 4.743868 21 H 3.848980 2.910360 3.854684 3.901823 3.934345 22 H 4.955504 3.327787 4.253896 2.442770 4.318958 23 H 4.246748 3.891440 4.951752 4.317813 2.444344 11 12 13 14 15 11 C 0.000000 12 H 1.103491 0.000000 13 H 1.104223 1.762492 0.000000 14 C 1.541199 2.187777 2.191495 0.000000 15 H 2.187271 2.314792 2.915982 1.103524 0.000000 16 H 2.191354 2.911250 2.324873 1.104186 1.763218 17 O 4.218703 4.688552 5.160051 3.771568 4.068652 18 O 3.774528 4.066573 4.618091 4.221273 4.673247 19 C 4.507599 4.990937 5.351235 4.514177 4.992703 20 H 5.502894 5.874081 6.387245 5.500536 5.863103 21 H 4.654501 5.332771 5.328621 4.661209 5.335430 22 H 3.295479 4.229584 3.317267 3.865619 4.899181 23 H 3.864753 4.901406 4.139528 3.298511 4.232290 16 17 18 19 20 16 H 0.000000 17 O 4.612093 0.000000 18 O 5.171968 2.318482 0.000000 19 C 5.363980 1.448843 1.435434 0.000000 20 H 6.388252 2.052300 2.063228 1.104262 0.000000 21 H 5.342987 2.077260 2.093306 1.104692 1.881135 22 H 4.148694 4.202901 3.436551 3.702264 4.715098 23 H 3.326519 3.401943 4.237968 3.719501 4.714457 21 22 23 21 H 0.000000 22 H 3.072764 0.000000 23 H 3.091655 2.640478 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.578960 -0.690746 1.464134 2 6 0 0.726381 -1.301257 0.084963 3 6 0 0.713726 1.298480 0.123692 4 6 0 0.573118 0.646149 1.484364 5 6 0 -0.417677 -0.769964 -0.823787 6 1 0 -0.419874 -1.212053 -1.829212 7 6 0 -0.411128 0.778497 -0.809563 8 1 0 -0.398325 1.239507 -1.806237 9 1 0 0.690202 2.398111 0.188490 10 1 0 0.716753 -2.402475 0.115598 11 6 0 2.037205 0.785425 -0.513410 12 1 0 2.157699 1.191003 -1.532567 13 1 0 2.893144 1.169442 0.069006 14 6 0 2.041414 -0.755527 -0.540667 15 1 0 2.155706 -1.123403 -1.574771 16 1 0 2.903709 -1.154924 0.021611 17 8 0 -1.698954 -1.159014 -0.273135 18 8 0 -1.711597 1.159418 -0.281740 19 6 0 -2.324537 0.007369 0.316223 20 1 0 -3.382454 -0.017612 0.000659 21 1 0 -2.129005 -0.010304 1.403328 22 1 0 0.490621 1.284539 2.353496 23 1 0 0.501453 -1.355619 2.313905 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0240514 1.1766059 1.0688423 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.3675164250 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\endo_pdt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000494 -0.000026 0.000217 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.113290318630 A.U. after 13 cycles NFock= 12 Conv=0.31D-08 -V/T= 0.9970 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 -0.003550873 -0.004269701 0.002849605 2 6 0.003006225 0.001113550 0.001706083 3 6 0.000618409 -0.001735468 0.003655282 4 6 0.002018301 0.005565494 -0.000727585 5 6 -0.006867103 -0.002473067 -0.004096577 6 1 0.001085156 -0.002055000 0.003089113 7 6 -0.001408139 0.002941089 -0.010347676 8 1 0.003162695 0.001452756 0.001951017 9 1 0.001386947 0.002054898 -0.000793619 10 1 -0.001118355 -0.002315563 0.000555220 11 6 0.000052296 0.003047648 -0.000302139 12 1 0.000098151 0.000465047 -0.000444893 13 1 -0.000482929 -0.000218943 0.000186661 14 6 -0.002019224 -0.001737442 0.001052155 15 1 -0.000386040 -0.000467007 -0.000006869 16 1 -0.000067881 0.000551585 -0.000031651 17 8 0.004190961 0.004260483 -0.002268250 18 8 -0.000177549 -0.002822095 0.002638510 19 6 -0.003151553 -0.005617535 0.000778815 20 1 -0.001346520 0.003061857 0.001273506 21 1 0.003372961 0.000008792 -0.000658305 22 1 -0.000004592 -0.001911276 0.000447118 23 1 0.001588656 0.001099896 -0.000505522 ------------------------------------------------------------------- Cartesian Forces: Max 0.010347676 RMS 0.002654448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004388060 RMS 0.001167672 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -6.60D-04 DEPred=-5.57D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 4.58D-01 DXNew= 2.6390D+00 1.3741D+00 Trust test= 1.18D+00 RLast= 4.58D-01 DXMaxT set to 1.57D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00276 0.00443 0.00507 0.00799 0.01060 Eigenvalues --- 0.01308 0.02103 0.02694 0.03327 0.03668 Eigenvalues --- 0.04072 0.04508 0.04752 0.04858 0.04986 Eigenvalues --- 0.05053 0.05185 0.05677 0.06742 0.07071 Eigenvalues --- 0.07688 0.07785 0.07963 0.07998 0.08164 Eigenvalues --- 0.08760 0.08821 0.09381 0.09775 0.10455 Eigenvalues --- 0.11586 0.11856 0.12464 0.15130 0.15996 Eigenvalues --- 0.16596 0.18453 0.20985 0.22701 0.25208 Eigenvalues --- 0.25689 0.27162 0.27584 0.28519 0.29373 Eigenvalues --- 0.29897 0.30884 0.31461 0.31500 0.31572 Eigenvalues --- 0.31581 0.31582 0.31585 0.32122 0.32515 Eigenvalues --- 0.37099 0.37230 0.37232 0.37494 0.38376 Eigenvalues --- 0.39181 0.40799 0.56425 RFO step: Lambda=-1.29656487D-03 EMin= 2.75843441D-03 Quartic linear search produced a step of 0.20502. Iteration 1 RMS(Cart)= 0.01422157 RMS(Int)= 0.00026644 Iteration 2 RMS(Cart)= 0.00020226 RMS(Int)= 0.00019942 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00019942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86377 -0.00066 0.00015 -0.00097 -0.00088 2.86290 R2 2.52668 0.00364 -0.00063 0.00612 0.00540 2.53208 R3 2.04420 -0.00170 -0.00016 -0.00656 -0.00671 2.03749 R4 2.93788 0.00121 0.00004 -0.00011 -0.00007 2.93782 R5 2.08189 0.00262 0.00033 0.01037 0.01070 2.09258 R6 2.93884 0.00044 -0.00017 -0.00249 -0.00265 2.93619 R7 2.86388 -0.00057 0.00021 -0.00088 -0.00069 2.86318 R8 2.93160 0.00209 -0.00010 0.00355 0.00348 2.93508 R9 2.08208 0.00258 0.00033 0.01019 0.01052 2.09260 R10 2.94016 0.00036 -0.00014 -0.00266 -0.00278 2.93738 R11 2.04382 -0.00166 -0.00019 -0.00643 -0.00662 2.03721 R12 2.07554 0.00341 0.00032 0.01375 0.01406 2.08960 R13 2.92632 0.00439 -0.00005 0.01297 0.01307 2.93939 R14 2.73603 -0.00050 0.00035 -0.00250 -0.00212 2.73391 R15 2.07531 0.00363 0.00036 0.01470 0.01505 2.09036 R16 2.74818 -0.00253 0.00097 -0.00948 -0.00848 2.73971 R17 2.08530 -0.00005 0.00026 -0.00039 -0.00012 2.08517 R18 2.08668 0.00013 0.00008 0.00055 0.00063 2.08731 R19 2.91244 0.00347 -0.00007 0.00854 0.00853 2.92097 R20 2.08536 0.00002 0.00030 -0.00019 0.00011 2.08547 R21 2.08661 0.00013 0.00009 0.00064 0.00072 2.08733 R22 2.73792 -0.00326 0.00066 -0.01080 -0.01021 2.72771 R23 2.71258 -0.00056 0.00165 0.00959 0.01113 2.72371 R24 2.08675 -0.00309 -0.00073 -0.01167 -0.01241 2.07434 R25 2.08756 -0.00287 -0.00041 -0.01091 -0.01131 2.07625 A1 2.00094 0.00016 -0.00008 0.00009 -0.00001 2.00094 A2 2.06494 0.00089 0.00027 0.01040 0.01061 2.07555 A3 2.21724 -0.00105 -0.00019 -0.01059 -0.01084 2.20640 A4 1.89939 -0.00007 0.00011 -0.00089 -0.00068 1.89871 A5 1.95685 0.00022 -0.00008 0.00208 0.00192 1.95877 A6 1.88284 -0.00110 -0.00021 -0.00995 -0.01015 1.87269 A7 1.92988 -0.00019 0.00000 -0.00125 -0.00126 1.92862 A8 1.84127 0.00102 0.00058 0.01114 0.01165 1.85291 A9 1.94910 0.00015 -0.00035 -0.00081 -0.00114 1.94796 A10 1.90559 -0.00006 0.00047 -0.00316 -0.00258 1.90301 A11 1.95499 0.00034 -0.00015 0.00309 0.00285 1.95784 A12 1.88035 -0.00120 -0.00052 -0.00954 -0.01005 1.87030 A13 1.93310 -0.00040 0.00013 -0.00370 -0.00358 1.92952 A14 1.83374 0.00125 0.00046 0.01598 0.01640 1.85014 A15 1.95126 0.00011 -0.00035 -0.00216 -0.00249 1.94877 A16 2.00028 0.00033 -0.00010 0.00072 0.00062 2.00089 A17 2.21765 -0.00114 -0.00017 -0.01093 -0.01119 2.20646 A18 2.06520 0.00081 0.00026 0.01006 0.01024 2.07544 A19 1.98123 -0.00178 -0.00106 -0.02735 -0.02855 1.95268 A20 1.91054 0.00029 -0.00029 0.00294 0.00262 1.91315 A21 1.91462 0.00268 0.00302 0.02966 0.03284 1.94746 A22 1.99425 0.00067 0.00026 -0.00147 -0.00140 1.99285 A23 1.81134 0.00009 -0.00122 0.00483 0.00400 1.81534 A24 1.84309 -0.00180 -0.00049 -0.00467 -0.00567 1.83742 A25 1.92171 -0.00070 -0.00003 -0.00530 -0.00543 1.91629 A26 1.97883 -0.00147 -0.00072 -0.02502 -0.02592 1.95291 A27 1.92012 0.00270 0.00302 0.02877 0.03206 1.95218 A28 1.99487 0.00094 0.00070 0.00047 0.00091 1.99578 A29 1.83534 -0.00116 -0.00112 -0.00130 -0.00277 1.83257 A30 1.80273 -0.00007 -0.00179 0.00735 0.00583 1.80856 A31 1.92823 -0.00049 -0.00034 -0.00329 -0.00363 1.92461 A32 1.90574 0.00023 -0.00002 0.00058 0.00055 1.90629 A33 1.91693 0.00014 -0.00021 0.00068 0.00043 1.91737 A34 1.84905 0.00009 -0.00003 0.00303 0.00300 1.85205 A35 1.92927 0.00020 0.00055 0.00674 0.00733 1.93661 A36 1.93363 -0.00018 0.00006 -0.00782 -0.00778 1.92585 A37 1.91924 0.00009 -0.00008 -0.00044 -0.00056 1.91868 A38 1.92578 -0.00034 -0.00041 -0.00177 -0.00218 1.92361 A39 1.90558 0.00018 0.00004 0.00100 0.00103 1.90661 A40 1.92855 0.00017 0.00044 0.00676 0.00724 1.93579 A41 1.93348 -0.00016 0.00002 -0.00789 -0.00787 1.92560 A42 1.85014 0.00005 -0.00002 0.00233 0.00231 1.85245 A43 1.89705 0.00194 -0.00292 0.00547 0.00136 1.89840 A44 1.89950 0.00174 -0.00344 0.00262 -0.00196 1.89755 A45 1.86741 -0.00072 -0.00360 -0.00333 -0.00804 1.85937 A46 1.85376 0.00172 -0.00087 0.01655 0.01583 1.86959 A47 1.88704 0.00192 0.00208 0.02322 0.02549 1.91253 A48 1.88410 -0.00105 -0.00078 -0.01220 -0.01279 1.87130 A49 1.92538 -0.00093 0.00257 -0.00635 -0.00357 1.92181 A50 2.03804 -0.00083 0.00010 -0.01606 -0.01626 2.02179 D1 -0.99192 -0.00001 -0.00057 0.00144 0.00090 -0.99102 D2 -3.13239 0.00014 -0.00059 0.00227 0.00170 -3.13070 D3 0.99760 0.00058 0.00006 0.00889 0.00893 1.00654 D4 2.16057 -0.00036 0.00381 0.01071 0.01459 2.17516 D5 0.02010 -0.00021 0.00379 0.01154 0.01539 0.03549 D6 -2.13309 0.00023 0.00444 0.01816 0.02262 -2.11046 D7 0.00098 -0.00004 0.00054 -0.00225 -0.00171 -0.00073 D8 -3.12879 -0.00034 0.00443 0.01281 0.01706 -3.11173 D9 3.13055 0.00037 -0.00430 -0.01231 -0.01644 3.11411 D10 0.00077 0.00006 -0.00040 0.00276 0.00233 0.00311 D11 -3.08095 -0.00049 -0.00029 -0.02591 -0.02600 -3.10695 D12 0.95105 -0.00020 0.00047 -0.00434 -0.00389 0.94716 D13 -1.06372 0.00030 -0.00047 -0.01704 -0.01748 -1.08120 D14 -0.92432 -0.00039 -0.00032 -0.02473 -0.02488 -0.94919 D15 3.10769 -0.00011 0.00044 -0.00316 -0.00277 3.10492 D16 1.09292 0.00039 -0.00050 -0.01586 -0.01636 1.07656 D17 1.18569 0.00030 -0.00039 -0.01966 -0.01987 1.16582 D18 -1.06549 0.00058 0.00036 0.00191 0.00224 -1.06325 D19 -3.08026 0.00108 -0.00057 -0.01080 -0.01135 -3.09161 D20 -0.94497 -0.00038 -0.00018 -0.00672 -0.00686 -0.95183 D21 -3.07671 -0.00044 -0.00041 -0.01374 -0.01413 -3.09085 D22 1.17974 -0.00041 -0.00017 -0.01612 -0.01629 1.16345 D23 1.08289 -0.00048 0.00014 -0.00687 -0.00669 1.07620 D24 -1.04885 -0.00053 -0.00009 -0.01390 -0.01397 -1.06282 D25 -3.07558 -0.00050 0.00015 -0.01628 -0.01612 -3.09170 D26 -3.10287 0.00000 0.00031 -0.00192 -0.00158 -3.10445 D27 1.04858 -0.00005 0.00008 -0.00894 -0.00885 1.03972 D28 -0.97815 -0.00002 0.00031 -0.01132 -0.01101 -0.98916 D29 0.98060 0.00028 -0.00048 0.00730 0.00681 0.98741 D30 -2.17171 0.00054 -0.00401 -0.00651 -0.01059 -2.18230 D31 3.12828 -0.00005 -0.00008 0.00245 0.00236 3.13063 D32 -0.02403 0.00021 -0.00361 -0.01136 -0.01505 -0.03908 D33 -1.00194 -0.00052 -0.00098 -0.00489 -0.00587 -1.00781 D34 2.12894 -0.00026 -0.00451 -0.01870 -0.02328 2.10567 D35 -0.92255 0.00002 0.00043 -0.00801 -0.00750 -0.93005 D36 3.10103 0.00056 0.00010 0.01668 0.01652 3.11755 D37 1.09239 -0.00021 0.00080 0.00401 0.00472 1.09711 D38 -3.08322 -0.00009 0.00021 -0.00725 -0.00693 -3.09015 D39 0.94036 0.00045 -0.00012 0.01744 0.01709 0.95744 D40 -1.06828 -0.00032 0.00058 0.00477 0.00529 -1.06300 D41 1.09015 -0.00075 0.00028 -0.01230 -0.01192 1.07823 D42 -1.16946 -0.00021 -0.00005 0.01239 0.01210 -1.15736 D43 3.10509 -0.00099 0.00065 -0.00028 0.00029 3.10538 D44 3.08765 0.00043 0.00105 0.01202 0.01306 3.10071 D45 -1.16864 0.00039 0.00080 0.01415 0.01495 -1.15369 D46 0.95491 0.00041 0.00073 0.00527 0.00596 0.96087 D47 1.05754 0.00044 0.00053 0.01218 0.01269 1.07023 D48 3.08443 0.00040 0.00028 0.01431 0.01458 3.09901 D49 -1.07520 0.00042 0.00021 0.00544 0.00560 -1.06961 D50 -1.04029 0.00010 0.00027 0.00791 0.00817 -1.03212 D51 0.98661 0.00006 0.00002 0.01004 0.01006 0.99666 D52 3.11016 0.00008 -0.00005 0.00117 0.00108 3.11123 D53 -0.01809 0.00013 -0.00047 0.00731 0.00682 -0.01127 D54 2.23283 -0.00172 -0.00090 -0.03146 -0.03245 2.20038 D55 -2.08587 -0.00205 -0.00339 -0.02321 -0.02670 -2.11257 D56 -2.26209 0.00177 0.00102 0.04329 0.04436 -2.21774 D57 -0.01117 -0.00009 0.00059 0.00452 0.00509 -0.00608 D58 1.95331 -0.00042 -0.00190 0.01277 0.01084 1.96415 D59 2.04188 0.00243 0.00266 0.04106 0.04370 2.08557 D60 -1.99038 0.00058 0.00223 0.00229 0.00443 -1.98596 D61 -0.02591 0.00025 -0.00026 0.01054 0.01018 -0.01573 D62 1.85149 0.00029 -0.01931 0.00379 -0.01551 1.83598 D63 -2.30913 -0.00039 -0.01972 -0.01058 -0.03006 -2.33918 D64 -0.20574 -0.00041 -0.02022 -0.01207 -0.03232 -0.23806 D65 -1.81792 -0.00009 0.01991 -0.01482 0.00496 -1.81296 D66 0.25093 -0.00019 0.02078 -0.00722 0.01348 0.26441 D67 2.34766 0.00033 0.02026 -0.00394 0.01593 2.36358 D68 -0.00611 -0.00010 -0.00027 0.00021 -0.00006 -0.00617 D69 2.12399 -0.00035 -0.00054 0.00217 0.00164 2.12563 D70 -2.11412 -0.00028 -0.00029 0.00437 0.00409 -2.11002 D71 -2.13824 0.00029 -0.00007 -0.00057 -0.00066 -2.13889 D72 -0.00813 0.00004 -0.00034 0.00138 0.00104 -0.00709 D73 2.03695 0.00011 -0.00008 0.00359 0.00349 2.04044 D74 2.10068 0.00017 -0.00040 -0.00367 -0.00407 2.09661 D75 -2.05241 -0.00008 -0.00067 -0.00171 -0.00237 -2.05478 D76 -0.00733 -0.00001 -0.00041 0.00049 0.00008 -0.00725 D77 0.36672 0.00019 0.03361 0.00719 0.04078 0.40750 D78 2.37591 -0.00054 0.03058 -0.00047 0.02981 2.40572 D79 -1.70702 0.00066 0.03141 0.00419 0.03590 -1.67112 D80 -0.38470 -0.00011 -0.03379 0.00013 -0.03358 -0.41828 D81 -2.37347 -0.00124 -0.03059 -0.01152 -0.04187 -2.41534 D82 1.66401 0.00126 -0.03198 0.02253 -0.00972 1.65429 Item Value Threshold Converged? Maximum Force 0.004388 0.000450 NO RMS Force 0.001168 0.000300 NO Maximum Displacement 0.062851 0.001800 NO RMS Displacement 0.014168 0.001200 NO Predicted change in Energy=-7.183338D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.614275 2.064876 -0.992213 2 6 0 -0.740414 1.131175 -0.179972 3 6 0 0.411404 3.356843 -0.885276 4 6 0 -1.021363 3.210181 -1.355693 5 6 0 0.548632 0.819507 -0.991196 6 1 0 1.209755 0.111247 -0.458268 7 6 0 1.240706 2.150133 -1.403409 8 1 0 2.303817 2.222336 -1.106436 9 1 0 0.864648 4.311169 -1.217037 10 1 0 -1.265453 0.194052 0.089014 11 6 0 0.400056 3.235316 0.664321 12 1 0 1.428502 3.293329 1.059896 13 1 0 -0.142253 4.096960 1.092712 14 6 0 -0.279192 1.911214 1.082171 15 1 0 0.405589 1.290351 1.685079 16 1 0 -1.154577 2.114937 1.724254 17 8 0 0.244745 0.146569 -2.235307 18 8 0 1.292517 2.113088 -2.851798 19 6 0 0.396596 1.085991 -3.320641 20 1 0 0.906626 0.557526 -4.136440 21 1 0 -0.580666 1.521979 -3.569689 22 1 0 -1.472744 4.016409 -1.911057 23 1 0 -2.631445 1.775801 -1.202689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514980 0.000000 3 C 2.404993 2.603409 0.000000 4 C 1.339920 2.404894 1.515132 0.000000 5 C 2.495818 1.554625 2.543251 2.883239 0.000000 6 H 3.475184 2.218301 3.369509 3.922582 1.105770 7 C 2.885700 2.541634 1.553175 2.498586 1.555458 8 H 3.922918 3.363972 2.217486 3.477756 2.249864 9 H 3.352825 3.709999 1.107354 2.188250 3.513200 10 H 2.188769 1.107348 3.710033 3.353176 2.202033 11 C 2.858594 2.537895 1.554397 2.470126 2.932396 12 H 3.870237 3.303995 2.195954 3.441486 3.331809 13 H 3.262380 3.282286 2.183288 2.748437 3.944831 14 C 2.471665 1.553767 2.537246 2.860300 2.485149 15 H 3.442039 2.194784 3.298052 3.868880 2.721141 16 H 2.755543 2.182978 3.286986 3.271602 3.457271 17 O 2.946377 2.482818 3.486577 3.429645 1.446722 18 O 3.451061 3.497944 2.488071 2.965802 2.385070 19 C 3.228528 3.340453 3.329863 3.222391 2.349562 20 H 4.302698 4.323824 4.318737 4.299567 3.176374 21 H 2.829570 3.415908 3.399560 2.818868 2.901277 22 H 2.161663 3.443478 2.244386 1.078043 3.892594 23 H 1.078193 2.244436 3.443745 2.161763 3.327479 6 7 8 9 10 6 H 0.000000 7 C 2.247510 0.000000 8 H 2.464506 1.106170 0.000000 9 H 4.281842 2.201416 2.539028 0.000000 10 H 2.536342 3.512038 4.275831 4.815990 0.000000 11 C 3.416961 2.481898 2.790343 2.216487 3.514852 12 H 3.532466 2.722138 2.570252 2.557020 4.219660 13 H 4.485462 3.454465 3.785990 2.528770 4.183501 14 C 2.798177 2.923231 3.399814 3.514899 2.215337 15 H 2.575055 3.312914 3.502060 4.214067 2.557671 16 H 3.790546 3.939656 4.470439 4.189499 2.525094 17 O 2.022464 2.387103 3.134157 4.331864 2.772259 18 O 3.121410 1.449790 2.020137 2.772557 4.344455 19 C 3.131218 2.349616 3.135518 3.878916 3.896627 20 H 3.717526 3.180797 3.728896 4.755472 4.764924 21 H 3.857034 2.899094 3.857248 3.924728 3.952016 22 H 4.955470 3.332192 4.257760 2.456002 4.318989 23 H 4.252026 3.895377 4.956357 4.318676 2.456901 11 12 13 14 15 11 C 0.000000 12 H 1.103425 0.000000 13 H 1.104558 1.764701 0.000000 14 C 1.545711 2.197034 2.190057 0.000000 15 H 2.196558 2.334337 2.920288 1.103582 0.000000 16 H 2.189884 2.915867 2.313452 1.104569 1.765104 17 O 4.239378 4.707626 5.179871 3.793961 4.086996 18 O 3.797233 4.088131 4.642572 4.241125 4.695402 19 C 4.527640 5.012611 5.369727 4.530169 5.009898 20 H 5.520370 5.895667 6.400920 5.520194 5.888817 21 H 4.671636 5.348598 5.344223 4.677841 5.351537 22 H 3.278728 4.215048 3.286232 3.849133 4.887916 23 H 3.847845 4.889310 4.105207 3.282076 4.218820 16 17 18 19 20 16 H 0.000000 17 O 4.637962 0.000000 18 O 5.189270 2.311944 0.000000 19 C 5.377343 1.443441 1.441324 0.000000 20 H 6.404828 2.054575 2.054018 1.097696 0.000000 21 H 5.357873 2.086535 2.091314 1.098705 1.861026 22 H 4.114889 4.246242 3.486301 3.750827 4.751590 23 H 3.295929 3.463115 4.269754 3.759067 4.754896 21 22 23 21 H 0.000000 22 H 3.125548 0.000000 23 H 3.142102 2.620057 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.610356 -0.685462 1.462345 2 6 0 0.730237 -1.302495 0.083917 3 6 0 0.721736 1.300761 0.110862 4 6 0 0.605458 0.654377 1.476253 5 6 0 -0.430890 -0.773429 -0.804189 6 1 0 -0.412745 -1.220304 -1.815476 7 6 0 -0.428510 0.781999 -0.794772 8 1 0 -0.402863 1.244130 -1.799456 9 1 0 0.702392 2.406428 0.168827 10 1 0 0.719170 -2.409264 0.117959 11 6 0 2.039330 0.782951 -0.530984 12 1 0 2.154666 1.191334 -1.549545 13 1 0 2.899654 1.160405 0.049894 14 6 0 2.041352 -0.762623 -0.551463 15 1 0 2.150507 -1.142776 -1.581736 16 1 0 2.906919 -1.152743 0.013047 17 8 0 -1.722064 -1.155838 -0.275383 18 8 0 -1.731181 1.156084 -0.279991 19 6 0 -2.335581 0.000261 0.333350 20 1 0 -3.394218 -0.005318 0.043188 21 1 0 -2.135106 -0.002434 1.413607 22 1 0 0.554888 1.285219 2.348983 23 1 0 0.561764 -1.334687 2.321790 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0267159 1.1651321 1.0577944 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.7549318540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\endo_pdt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.001593 -0.004316 0.000252 Ang= 0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.113936645069 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9970 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 -0.001140483 -0.000993762 0.001888193 2 6 -0.000007676 -0.000555499 -0.001521117 3 6 -0.000179891 -0.000223962 -0.001100131 4 6 0.000649465 0.002099301 0.000905847 5 6 -0.001342946 -0.001244867 -0.000088524 6 1 0.000114255 -0.000310030 -0.000156773 7 6 0.000827408 0.000867560 -0.003429677 8 1 0.000040903 -0.000126889 -0.000030042 9 1 0.000073655 -0.000235197 -0.000119611 10 1 0.000130097 0.000029830 -0.000236127 11 6 0.000552798 0.000273918 0.000073010 12 1 -0.000322291 -0.000174373 0.000023625 13 1 -0.000037624 -0.000082882 0.000028666 14 6 0.000270705 -0.000427410 0.000475356 15 1 -0.000110699 0.000347388 -0.000094123 16 1 0.000054539 0.000067984 -0.000032949 17 8 0.001179578 0.003037075 0.000302729 18 8 -0.002163162 -0.001398289 0.003125838 19 6 0.000522723 -0.000620342 0.001478235 20 1 0.000199782 -0.000036513 -0.000261175 21 1 0.000241333 0.000466152 0.000554872 22 1 0.000219653 -0.000398597 -0.000945123 23 1 0.000227878 -0.000360598 -0.000840999 ------------------------------------------------------------------- Cartesian Forces: Max 0.003429677 RMS 0.000978615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003576958 RMS 0.000478832 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 Update second derivatives using D2CorX and points 7 8 9 DE= -6.46D-04 DEPred=-7.18D-04 R= 9.00D-01 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 2.6390D+00 5.3527D-01 Trust test= 9.00D-01 RLast= 1.78D-01 DXMaxT set to 1.57D+00 ITU= 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00277 0.00443 0.00506 0.00800 0.01072 Eigenvalues --- 0.01509 0.02086 0.02793 0.03307 0.03701 Eigenvalues --- 0.04130 0.04534 0.04766 0.04942 0.05018 Eigenvalues --- 0.05060 0.05147 0.05638 0.06908 0.07069 Eigenvalues --- 0.07583 0.07740 0.07966 0.07983 0.08462 Eigenvalues --- 0.08647 0.09004 0.09275 0.09843 0.10382 Eigenvalues --- 0.11369 0.11828 0.12408 0.15110 0.15976 Eigenvalues --- 0.16764 0.18419 0.20767 0.22670 0.25466 Eigenvalues --- 0.25751 0.27156 0.27577 0.27930 0.29045 Eigenvalues --- 0.29943 0.30855 0.31461 0.31494 0.31554 Eigenvalues --- 0.31581 0.31582 0.31586 0.31933 0.32656 Eigenvalues --- 0.36415 0.37230 0.37242 0.37324 0.38342 Eigenvalues --- 0.38979 0.42479 0.56235 RFO step: Lambda=-2.32015173D-04 EMin= 2.76675562D-03 Quartic linear search produced a step of -0.04757. Iteration 1 RMS(Cart)= 0.01738900 RMS(Int)= 0.00024863 Iteration 2 RMS(Cart)= 0.00028588 RMS(Int)= 0.00005645 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86290 -0.00025 0.00004 -0.00068 -0.00064 2.86226 R2 2.53208 0.00153 -0.00026 0.00441 0.00416 2.53624 R3 2.03749 0.00005 0.00032 -0.00056 -0.00024 2.03724 R4 2.93782 -0.00082 0.00000 -0.00294 -0.00295 2.93487 R5 2.09258 -0.00014 -0.00051 0.00060 0.00009 2.09267 R6 2.93619 0.00048 0.00013 0.00063 0.00076 2.93695 R7 2.86318 -0.00032 0.00003 -0.00096 -0.00091 2.86227 R8 2.93508 -0.00056 -0.00017 -0.00197 -0.00214 2.93293 R9 2.09260 -0.00014 -0.00050 0.00061 0.00011 2.09271 R10 2.93738 0.00033 0.00013 0.00019 0.00033 2.93772 R11 2.03721 0.00010 0.00031 -0.00046 -0.00015 2.03706 R12 2.08960 0.00019 -0.00067 0.00196 0.00129 2.09089 R13 2.93939 0.00024 -0.00062 0.00309 0.00244 2.94183 R14 2.73391 -0.00234 0.00010 -0.00497 -0.00488 2.72903 R15 2.09036 0.00002 -0.00072 0.00156 0.00085 2.09121 R16 2.73971 -0.00358 0.00040 -0.00766 -0.00724 2.73246 R17 2.08517 -0.00030 0.00001 -0.00074 -0.00073 2.08444 R18 2.08731 -0.00004 -0.00003 -0.00006 -0.00009 2.08722 R19 2.92097 0.00051 -0.00041 0.00093 0.00055 2.92152 R20 2.08547 -0.00032 -0.00001 -0.00074 -0.00074 2.08473 R21 2.08733 -0.00005 -0.00003 -0.00008 -0.00012 2.08721 R22 2.72771 -0.00196 0.00049 -0.00528 -0.00480 2.72290 R23 2.72371 -0.00186 -0.00053 -0.00703 -0.00755 2.71615 R24 2.07434 0.00030 0.00059 -0.00078 -0.00019 2.07416 R25 2.07625 -0.00016 0.00054 -0.00158 -0.00104 2.07521 A1 2.00094 -0.00011 0.00000 -0.00028 -0.00026 2.00068 A2 2.07555 0.00014 -0.00050 0.00189 0.00129 2.07684 A3 2.20640 -0.00002 0.00052 -0.00119 -0.00076 2.20564 A4 1.89871 0.00016 0.00003 -0.00026 -0.00021 1.89850 A5 1.95877 -0.00014 -0.00009 0.00019 0.00008 1.95885 A6 1.87269 0.00002 0.00048 -0.00013 0.00036 1.87304 A7 1.92862 -0.00003 0.00006 -0.00139 -0.00133 1.92729 A8 1.85291 -0.00032 -0.00055 -0.00008 -0.00065 1.85226 A9 1.94796 0.00030 0.00005 0.00165 0.00172 1.94968 A10 1.90301 0.00012 0.00012 -0.00127 -0.00113 1.90188 A11 1.95784 -0.00010 -0.00014 0.00057 0.00042 1.95826 A12 1.87030 0.00004 0.00048 -0.00004 0.00045 1.87075 A13 1.92952 -0.00007 0.00017 -0.00209 -0.00192 1.92760 A14 1.85014 -0.00027 -0.00078 0.00158 0.00078 1.85091 A15 1.94877 0.00026 0.00012 0.00131 0.00145 1.95022 A16 2.00089 -0.00008 -0.00003 -0.00020 -0.00026 2.00063 A17 2.20646 -0.00003 0.00053 -0.00105 -0.00067 2.20579 A18 2.07544 0.00012 -0.00049 0.00197 0.00132 2.07676 A19 1.95268 0.00011 0.00136 0.00028 0.00162 1.95430 A20 1.91315 0.00028 -0.00012 0.00099 0.00087 1.91403 A21 1.94746 -0.00012 -0.00156 0.00274 0.00125 1.94871 A22 1.99285 0.00002 0.00007 0.00263 0.00273 1.99557 A23 1.81534 0.00017 -0.00019 -0.00164 -0.00182 1.81352 A24 1.83742 -0.00052 0.00027 -0.00536 -0.00518 1.83223 A25 1.91629 0.00010 0.00026 -0.00059 -0.00032 1.91596 A26 1.95291 0.00011 0.00123 -0.00007 0.00115 1.95406 A27 1.95218 -0.00026 -0.00153 0.00141 -0.00006 1.95213 A28 1.99578 -0.00005 -0.00004 0.00180 0.00179 1.99757 A29 1.83257 -0.00017 0.00013 -0.00329 -0.00325 1.82932 A30 1.80856 0.00024 -0.00028 0.00069 0.00043 1.80899 A31 1.92461 0.00013 0.00017 0.00100 0.00118 1.92579 A32 1.90629 0.00000 -0.00003 0.00009 0.00007 1.90636 A33 1.91737 0.00005 -0.00002 0.00042 0.00040 1.91777 A34 1.85205 0.00003 -0.00014 0.00073 0.00059 1.85263 A35 1.93661 -0.00021 -0.00035 -0.00055 -0.00091 1.93570 A36 1.92585 0.00001 0.00037 -0.00170 -0.00133 1.92453 A37 1.91868 -0.00003 0.00003 0.00004 0.00006 1.91874 A38 1.92361 0.00015 0.00010 0.00111 0.00121 1.92482 A39 1.90661 0.00003 -0.00005 0.00049 0.00044 1.90705 A40 1.93579 -0.00017 -0.00034 -0.00058 -0.00092 1.93487 A41 1.92560 0.00002 0.00037 -0.00146 -0.00108 1.92452 A42 1.85245 0.00000 -0.00011 0.00043 0.00032 1.85277 A43 1.89840 0.00022 -0.00006 -0.00312 -0.00356 1.89484 A44 1.89755 0.00052 0.00009 -0.00225 -0.00248 1.89507 A45 1.85937 -0.00004 0.00038 -0.00818 -0.00809 1.85129 A46 1.86959 0.00019 -0.00075 0.00344 0.00277 1.87236 A47 1.91253 0.00007 -0.00121 0.00335 0.00217 1.91470 A48 1.87130 -0.00003 0.00061 0.00037 0.00105 1.87236 A49 1.92181 -0.00054 0.00017 -0.00199 -0.00177 1.92004 A50 2.02179 0.00032 0.00077 0.00212 0.00290 2.02469 D1 -0.99102 0.00033 -0.00004 -0.00071 -0.00073 -0.99176 D2 -3.13070 0.00034 -0.00008 0.00111 0.00105 -3.12965 D3 1.00654 0.00004 -0.00042 -0.00100 -0.00141 1.00512 D4 2.17516 -0.00025 -0.00069 -0.01786 -0.01855 2.15661 D5 0.03549 -0.00024 -0.00073 -0.01604 -0.01678 0.01871 D6 -2.11046 -0.00054 -0.00108 -0.01815 -0.01924 -2.12970 D7 -0.00073 -0.00002 0.00008 0.00168 0.00176 0.00103 D8 -3.11173 -0.00065 -0.00081 -0.02661 -0.02740 -3.13914 D9 3.11411 0.00061 0.00078 0.02039 0.02115 3.13526 D10 0.00311 -0.00002 -0.00011 -0.00790 -0.00801 -0.00490 D11 -3.10695 0.00014 0.00124 0.00189 0.00312 -3.10383 D12 0.94716 -0.00019 0.00019 -0.00257 -0.00241 0.94475 D13 -1.08120 0.00034 0.00083 0.00177 0.00268 -1.07852 D14 -0.94919 0.00006 0.00118 0.00104 0.00221 -0.94699 D15 3.10492 -0.00027 0.00013 -0.00342 -0.00332 3.10160 D16 1.07656 0.00026 0.00078 0.00092 0.00177 1.07833 D17 1.16582 0.00020 0.00095 0.00220 0.00314 1.16896 D18 -1.06325 -0.00012 -0.00011 -0.00226 -0.00239 -1.06564 D19 -3.09161 0.00041 0.00054 0.00208 0.00270 -3.08891 D20 -0.95183 -0.00009 0.00033 -0.00120 -0.00088 -0.95271 D21 -3.09085 0.00004 0.00067 -0.00124 -0.00057 -3.09141 D22 1.16345 -0.00007 0.00077 -0.00267 -0.00190 1.16155 D23 1.07620 -0.00005 0.00032 -0.00160 -0.00127 1.07493 D24 -1.06282 0.00008 0.00066 -0.00163 -0.00096 -1.06378 D25 -3.09170 -0.00003 0.00077 -0.00306 -0.00229 -3.09399 D26 -3.10445 -0.00012 0.00008 -0.00240 -0.00232 -3.10677 D27 1.03972 0.00001 0.00042 -0.00243 -0.00201 1.03771 D28 -0.98916 -0.00010 0.00052 -0.00387 -0.00334 -0.99250 D29 0.98741 -0.00025 -0.00032 0.00035 0.00000 0.98741 D30 -2.18230 0.00032 0.00050 0.02630 0.02681 -2.15550 D31 3.13063 -0.00032 -0.00011 -0.00283 -0.00296 3.12767 D32 -0.03908 0.00026 0.00072 0.02312 0.02385 -0.01523 D33 -1.00781 -0.00002 0.00028 -0.00085 -0.00058 -1.00838 D34 2.10567 0.00055 0.00111 0.02510 0.02623 2.13189 D35 -0.93005 0.00003 0.00036 -0.00401 -0.00365 -0.93370 D36 3.11755 -0.00006 -0.00079 -0.00587 -0.00665 3.11089 D37 1.09711 -0.00027 -0.00022 -0.00759 -0.00789 1.08922 D38 -3.09015 0.00011 0.00033 -0.00248 -0.00213 -3.09228 D39 0.95744 0.00002 -0.00081 -0.00434 -0.00514 0.95231 D40 -1.06300 -0.00019 -0.00025 -0.00606 -0.00637 -1.06937 D41 1.07823 0.00000 0.00057 -0.00385 -0.00327 1.07496 D42 -1.15736 -0.00010 -0.00058 -0.00571 -0.00628 -1.16364 D43 3.10538 -0.00030 -0.00001 -0.00743 -0.00751 3.09787 D44 3.10071 -0.00006 -0.00062 -0.00053 -0.00114 3.09957 D45 -1.15369 0.00005 -0.00071 0.00098 0.00028 -1.15341 D46 0.96087 0.00009 -0.00028 -0.00079 -0.00106 0.95982 D47 1.07023 -0.00009 -0.00060 0.00018 -0.00043 1.06979 D48 3.09901 0.00002 -0.00069 0.00169 0.00099 3.10000 D49 -1.06961 0.00006 -0.00027 -0.00008 -0.00035 -1.06996 D50 -1.03212 0.00001 -0.00039 0.00098 0.00059 -1.03152 D51 0.99666 0.00012 -0.00048 0.00250 0.00202 0.99868 D52 3.11123 0.00016 -0.00005 0.00073 0.00068 3.11191 D53 -0.01127 0.00009 -0.00032 0.00451 0.00419 -0.00708 D54 2.20038 0.00028 0.00154 0.00534 0.00688 2.20726 D55 -2.11257 0.00044 0.00127 0.00504 0.00629 -2.10629 D56 -2.21774 -0.00031 -0.00211 0.00128 -0.00083 -2.21856 D57 -0.00608 -0.00012 -0.00024 0.00211 0.00186 -0.00422 D58 1.96415 0.00004 -0.00052 0.00181 0.00127 1.96542 D59 2.08557 -0.00020 -0.00208 0.00522 0.00317 2.08874 D60 -1.98596 -0.00001 -0.00021 0.00604 0.00586 -1.98010 D61 -0.01573 0.00015 -0.00048 0.00574 0.00527 -0.01046 D62 1.83598 -0.00015 0.00074 -0.03301 -0.03227 1.80372 D63 -2.33918 0.00002 0.00143 -0.03223 -0.03078 -2.36996 D64 -0.23806 -0.00011 0.00154 -0.03243 -0.03085 -0.26892 D65 -1.81296 0.00000 -0.00024 0.02521 0.02498 -1.78799 D66 0.26441 -0.00012 -0.00064 0.02326 0.02259 0.28700 D67 2.36358 -0.00014 -0.00076 0.02415 0.02337 2.38696 D68 -0.00617 0.00000 0.00000 0.00165 0.00166 -0.00451 D69 2.12563 0.00006 -0.00008 0.00268 0.00261 2.12824 D70 -2.11002 -0.00002 -0.00019 0.00195 0.00176 -2.10826 D71 -2.13889 -0.00005 0.00003 0.00046 0.00050 -2.13840 D72 -0.00709 0.00001 -0.00005 0.00150 0.00145 -0.00564 D73 2.04044 -0.00007 -0.00017 0.00076 0.00060 2.04104 D74 2.09661 0.00004 0.00019 0.00096 0.00115 2.09776 D75 -2.05478 0.00009 0.00011 0.00199 0.00210 -2.05267 D76 -0.00725 0.00001 0.00000 0.00126 0.00126 -0.00599 D77 0.40750 0.00002 -0.00194 0.04750 0.04552 0.45303 D78 2.40572 0.00006 -0.00142 0.04565 0.04418 2.44991 D79 -1.67112 0.00064 -0.00171 0.05275 0.05108 -1.62005 D80 -0.41828 -0.00001 0.00160 -0.04373 -0.04209 -0.46037 D81 -2.41534 -0.00020 0.00199 -0.04396 -0.04192 -2.45725 D82 1.65429 -0.00024 0.00046 -0.04556 -0.04511 1.60918 Item Value Threshold Converged? Maximum Force 0.003577 0.000450 NO RMS Force 0.000479 0.000300 NO Maximum Displacement 0.116149 0.001800 NO RMS Displacement 0.017413 0.001200 NO Predicted change in Energy=-1.195295D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.607407 2.058007 -1.001149 2 6 0 -0.736396 1.127813 -0.182479 3 6 0 0.416277 3.354681 -0.886853 4 6 0 -1.013691 3.205826 -1.363505 5 6 0 0.556152 0.817359 -0.985569 6 1 0 1.215968 0.108617 -0.450251 7 6 0 1.247490 2.148945 -1.400773 8 1 0 2.311439 2.224040 -1.105854 9 1 0 0.871153 4.307965 -1.219570 10 1 0 -1.260483 0.189431 0.084157 11 6 0 0.398638 3.235152 0.663017 12 1 0 1.424640 3.293577 1.063759 13 1 0 -0.146678 4.096495 1.088058 14 6 0 -0.282173 1.911398 1.080498 15 1 0 0.399901 1.293743 1.689023 16 1 0 -1.160870 2.117299 1.717232 17 8 0 0.262065 0.145717 -2.229733 18 8 0 1.296108 2.105466 -2.845259 19 6 0 0.378808 1.098592 -3.304250 20 1 0 0.856206 0.582546 -4.147166 21 1 0 -0.601909 1.548626 -3.508226 22 1 0 -1.456556 3.999631 -1.942947 23 1 0 -2.617473 1.760064 -1.231837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514642 0.000000 3 C 2.406185 2.604561 0.000000 4 C 1.342121 2.406211 1.514650 0.000000 5 C 2.494080 1.553066 2.543091 2.883057 0.000000 6 H 3.474918 2.218601 3.371508 3.924044 1.106453 7 C 2.884165 2.542195 1.552040 2.496263 1.556747 8 H 3.923759 3.368031 2.217645 3.476605 2.252610 9 H 3.354591 3.711218 1.107413 2.188165 3.512593 10 H 2.188566 1.107395 3.711225 3.354888 2.199720 11 C 2.859954 2.538512 1.554572 2.470289 2.930592 12 H 3.870890 3.303592 2.196683 3.441624 3.329515 13 H 3.264039 3.282545 2.183456 2.748666 3.942921 14 C 2.472042 1.554167 2.537985 2.860737 2.483615 15 H 3.442443 2.195729 3.298920 3.869398 2.721176 16 H 2.755450 2.183613 3.286300 3.270703 3.455885 17 O 2.942991 2.480460 3.482034 3.426686 1.444138 18 O 3.439970 3.489595 2.483947 2.956613 2.380168 19 C 3.189013 3.315115 3.306834 3.185275 2.342397 20 H 4.259554 4.307254 4.302083 4.257568 3.184473 21 H 2.748806 3.354961 3.342175 2.741478 2.870480 22 H 2.163249 3.444592 2.244727 1.077965 3.885154 23 H 1.078064 2.244848 3.444628 2.163257 3.319825 6 7 8 9 10 6 H 0.000000 7 C 2.251094 0.000000 8 H 2.470808 1.106618 0.000000 9 H 4.283139 2.199053 2.535764 0.000000 10 H 2.534745 3.512071 4.279531 4.817250 0.000000 11 C 3.417985 2.481860 2.794649 2.217731 3.516273 12 H 3.532669 2.723138 2.576343 2.559086 4.219625 13 H 4.486243 3.454119 3.789680 2.530977 4.184917 14 C 2.799579 2.924552 3.406568 3.516249 2.216970 15 H 2.578175 3.316115 3.511520 4.215155 2.559683 16 H 3.792380 3.939944 4.476398 4.189623 2.528543 17 O 2.019371 2.381420 3.127694 4.326168 2.770225 18 O 3.119277 1.445957 2.017545 2.770280 4.334607 19 C 3.134677 2.341170 3.136024 3.858546 3.872357 20 H 3.744492 3.185810 3.749905 4.738122 4.747526 21 H 3.837905 2.867406 3.836036 3.875798 3.896966 22 H 4.950810 3.321274 4.248675 2.456944 4.320327 23 H 4.246578 3.888150 4.952305 4.320008 2.457672 11 12 13 14 15 11 C 0.000000 12 H 1.103036 0.000000 13 H 1.104509 1.764740 0.000000 14 C 1.546001 2.196341 2.189307 0.000000 15 H 2.195851 2.332463 2.918103 1.103190 0.000000 16 H 2.189299 2.914708 2.311204 1.104506 1.764950 17 O 4.234533 4.701882 5.175273 3.790970 4.085781 18 O 3.793368 4.087609 4.638621 4.235587 4.692738 19 C 4.506051 4.999123 5.343775 4.508166 4.997130 20 H 5.512128 5.901402 6.384449 5.512733 5.897044 21 H 4.609201 5.296679 5.274912 4.614133 5.299056 22 H 3.288955 4.223753 3.303355 3.857605 4.894842 23 H 3.855293 4.894906 4.116510 3.289897 4.225332 16 17 18 19 20 16 H 0.000000 17 O 4.635775 0.000000 18 O 5.182008 2.299725 0.000000 19 C 5.350108 1.440898 1.437327 0.000000 20 H 6.388680 2.054355 2.051283 1.097597 0.000000 21 H 5.285947 2.085462 2.086160 1.098154 1.862164 22 H 4.126442 4.229487 3.461096 3.692930 4.678026 23 H 3.308522 3.448718 4.247181 3.702721 4.685311 21 22 23 21 H 0.000000 22 H 3.031162 0.000000 23 H 3.047811 2.620891 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.595493 -0.680450 1.464481 2 6 0 0.725275 -1.302751 0.089695 3 6 0 0.718729 1.301751 0.106018 4 6 0 0.592845 0.661642 1.472979 5 6 0 -0.427374 -0.776228 -0.808183 6 1 0 -0.405441 -1.228585 -1.817703 7 6 0 -0.426533 0.780509 -0.802558 8 1 0 -0.399872 1.242197 -1.807913 9 1 0 0.698007 2.407731 0.158375 10 1 0 0.710951 -2.409404 0.127617 11 6 0 2.039832 0.779871 -0.525665 12 1 0 2.162356 1.182223 -1.545366 13 1 0 2.896976 1.158525 0.059028 14 6 0 2.041552 -0.766074 -0.538660 15 1 0 2.159230 -1.150146 -1.566117 16 1 0 2.903015 -1.152540 0.034453 17 8 0 -1.721525 -1.150676 -0.288091 18 8 0 -1.728311 1.149035 -0.292309 19 6 0 -2.312018 0.000848 0.345548 20 1 0 -3.380952 -0.002256 0.096368 21 1 0 -2.067150 0.000666 1.416053 22 1 0 0.512687 1.295417 2.341260 23 1 0 0.522079 -1.325408 2.325214 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0275033 1.1712693 1.0641311 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.1847221639 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\endo_pdt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001688 0.001500 0.000166 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.114011754846 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 0.9970 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 0.000101383 0.001077561 0.000567465 2 6 -0.000421629 0.000023229 -0.000340628 3 6 -0.000523766 0.000424689 -0.000017059 4 6 -0.000329836 -0.000719853 0.000346374 5 6 -0.000073381 -0.001263585 0.001046607 6 1 0.000020901 0.000120630 -0.000158402 7 6 0.001630147 0.000713363 -0.000970750 8 1 -0.000191320 -0.000230122 0.000082158 9 1 -0.000043946 -0.000087067 0.000082920 10 1 0.000032414 0.000132374 -0.000022151 11 6 0.000305905 0.000258482 -0.000061927 12 1 -0.000143435 -0.000105688 -0.000028133 13 1 0.000006595 0.000014770 0.000000183 14 6 0.000074536 -0.000332999 0.000263288 15 1 -0.000064000 0.000148823 -0.000069493 16 1 -0.000006702 -0.000018177 -0.000036263 17 8 -0.000128504 0.000142578 -0.000040945 18 8 0.000205148 0.001298442 0.001161965 19 6 -0.000171418 -0.001520720 -0.000991084 20 1 0.000125818 -0.000209409 -0.000226137 21 1 -0.000381342 0.000197446 -0.000299746 22 1 -0.000076590 -0.000014917 -0.000052716 23 1 0.000053021 -0.000049849 -0.000235525 ------------------------------------------------------------------- Cartesian Forces: Max 0.001630147 RMS 0.000500417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001511416 RMS 0.000231247 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 8 9 10 DE= -7.51D-05 DEPred=-1.20D-04 R= 6.28D-01 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 2.6390D+00 4.4567D-01 Trust test= 6.28D-01 RLast= 1.49D-01 DXMaxT set to 1.57D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00435 0.00497 0.00539 0.00790 0.01069 Eigenvalues --- 0.01313 0.02084 0.02747 0.03302 0.03702 Eigenvalues --- 0.04059 0.04521 0.04757 0.04960 0.05023 Eigenvalues --- 0.05064 0.05164 0.05700 0.06933 0.07118 Eigenvalues --- 0.07620 0.07723 0.07953 0.07969 0.08416 Eigenvalues --- 0.08610 0.08997 0.09353 0.09864 0.10330 Eigenvalues --- 0.11045 0.11755 0.12365 0.14994 0.15999 Eigenvalues --- 0.16723 0.18397 0.19405 0.22709 0.25209 Eigenvalues --- 0.25811 0.27068 0.27404 0.27615 0.29598 Eigenvalues --- 0.30679 0.31041 0.31360 0.31461 0.31525 Eigenvalues --- 0.31581 0.31582 0.31585 0.31728 0.32573 Eigenvalues --- 0.36407 0.37230 0.37247 0.37339 0.38565 Eigenvalues --- 0.39015 0.43132 0.56172 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-2.08013319D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.71780 0.28220 Iteration 1 RMS(Cart)= 0.01122946 RMS(Int)= 0.00012757 Iteration 2 RMS(Cart)= 0.00015706 RMS(Int)= 0.00002741 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86226 0.00010 0.00018 -0.00021 -0.00003 2.86223 R2 2.53624 -0.00062 -0.00117 0.00029 -0.00089 2.53535 R3 2.03724 0.00001 0.00007 -0.00050 -0.00043 2.03682 R4 2.93487 0.00046 0.00083 -0.00028 0.00056 2.93543 R5 2.09267 -0.00013 -0.00002 0.00045 0.00042 2.09309 R6 2.93695 0.00006 -0.00021 0.00037 0.00016 2.93711 R7 2.86227 0.00011 0.00026 -0.00038 -0.00014 2.86214 R8 2.93293 0.00065 0.00060 0.00096 0.00156 2.93449 R9 2.09271 -0.00012 -0.00003 0.00048 0.00045 2.09316 R10 2.93772 -0.00004 -0.00009 0.00009 0.00000 2.93772 R11 2.03706 0.00005 0.00004 -0.00035 -0.00031 2.03675 R12 2.09089 -0.00014 -0.00036 0.00121 0.00084 2.09173 R13 2.94183 0.00098 -0.00069 0.00392 0.00323 2.94506 R14 2.72903 0.00057 0.00138 -0.00228 -0.00088 2.72815 R15 2.09121 -0.00018 -0.00024 0.00100 0.00076 2.09197 R16 2.73246 -0.00020 0.00204 -0.00592 -0.00389 2.72857 R17 2.08444 -0.00015 0.00021 -0.00075 -0.00054 2.08389 R18 2.08722 0.00001 0.00003 0.00006 0.00008 2.08730 R19 2.92152 0.00015 -0.00015 0.00170 0.00156 2.92308 R20 2.08473 -0.00016 0.00021 -0.00080 -0.00059 2.08414 R21 2.08721 -0.00002 0.00003 -0.00001 0.00003 2.08724 R22 2.72290 0.00024 0.00136 -0.00354 -0.00218 2.72072 R23 2.71615 0.00151 0.00213 0.00300 0.00512 2.72127 R24 2.07416 0.00033 0.00005 0.00024 0.00029 2.07445 R25 2.07521 0.00048 0.00029 -0.00012 0.00017 2.07538 A1 2.00068 0.00014 0.00007 0.00028 0.00033 2.00101 A2 2.07684 0.00000 -0.00037 0.00154 0.00116 2.07800 A3 2.20564 -0.00014 0.00021 -0.00169 -0.00149 2.20415 A4 1.89850 0.00031 0.00006 0.00144 0.00151 1.90001 A5 1.95885 0.00006 -0.00002 0.00006 0.00003 1.95889 A6 1.87304 -0.00024 -0.00010 -0.00088 -0.00098 1.87207 A7 1.92729 -0.00013 0.00038 -0.00073 -0.00035 1.92694 A8 1.85226 -0.00002 0.00018 -0.00060 -0.00043 1.85184 A9 1.94968 0.00003 -0.00049 0.00070 0.00022 1.94990 A10 1.90188 0.00025 0.00032 -0.00100 -0.00068 1.90120 A11 1.95826 0.00008 -0.00012 0.00055 0.00043 1.95869 A12 1.87075 -0.00020 -0.00013 0.00055 0.00043 1.87117 A13 1.92760 -0.00013 0.00054 -0.00131 -0.00077 1.92683 A14 1.85091 -0.00001 -0.00022 0.00108 0.00086 1.85177 A15 1.95022 0.00000 -0.00041 0.00017 -0.00023 1.94999 A16 2.00063 0.00014 0.00007 0.00027 0.00037 2.00100 A17 2.20579 -0.00015 0.00019 -0.00179 -0.00156 2.20422 A18 2.07676 0.00001 -0.00037 0.00153 0.00120 2.07796 A19 1.95430 0.00006 -0.00046 -0.00028 -0.00074 1.95355 A20 1.91403 -0.00017 -0.00025 0.00065 0.00039 1.91442 A21 1.94871 0.00030 -0.00035 0.00019 -0.00013 1.94858 A22 1.99557 0.00009 -0.00077 -0.00028 -0.00103 1.99455 A23 1.81352 -0.00012 0.00051 0.00042 0.00093 1.81445 A24 1.83223 -0.00016 0.00146 -0.00074 0.00069 1.83292 A25 1.91596 -0.00025 0.00009 -0.00160 -0.00150 1.91446 A26 1.95406 0.00005 -0.00032 -0.00043 -0.00077 1.95328 A27 1.95213 0.00027 0.00002 -0.00163 -0.00158 1.95054 A28 1.99757 0.00009 -0.00050 -0.00115 -0.00164 1.99592 A29 1.82932 -0.00007 0.00092 0.00125 0.00211 1.83143 A30 1.80899 -0.00006 -0.00012 0.00389 0.00379 1.81278 A31 1.92579 0.00004 -0.00033 0.00063 0.00030 1.92609 A32 1.90636 -0.00002 -0.00002 -0.00003 -0.00005 1.90631 A33 1.91777 0.00003 -0.00011 0.00038 0.00027 1.91804 A34 1.85263 0.00002 -0.00017 0.00074 0.00058 1.85321 A35 1.93570 0.00001 0.00026 -0.00066 -0.00040 1.93530 A36 1.92453 -0.00007 0.00037 -0.00106 -0.00069 1.92384 A37 1.91874 -0.00001 -0.00002 -0.00052 -0.00054 1.91820 A38 1.92482 0.00005 -0.00034 0.00117 0.00083 1.92564 A39 1.90705 -0.00002 -0.00013 -0.00001 -0.00014 1.90691 A40 1.93487 0.00004 0.00026 -0.00020 0.00006 1.93493 A41 1.92452 -0.00007 0.00031 -0.00092 -0.00062 1.92390 A42 1.85277 0.00001 -0.00009 0.00053 0.00044 1.85321 A43 1.89484 0.00051 0.00101 0.00566 0.00654 1.90138 A44 1.89507 0.00048 0.00070 0.00562 0.00611 1.90118 A45 1.85129 -0.00057 0.00228 0.00214 0.00427 1.85556 A46 1.87236 0.00022 -0.00078 0.00306 0.00231 1.87467 A47 1.91470 0.00010 -0.00061 0.00052 -0.00005 1.91466 A48 1.87236 0.00033 -0.00030 0.00052 0.00024 1.87259 A49 1.92004 -0.00003 0.00050 -0.00488 -0.00434 1.91570 A50 2.02469 -0.00010 -0.00082 -0.00091 -0.00173 2.02296 D1 -0.99176 0.00010 0.00021 0.00261 0.00282 -0.98893 D2 -3.12965 0.00001 -0.00030 0.00248 0.00219 -3.12746 D3 1.00512 0.00010 0.00040 0.00217 0.00257 1.00769 D4 2.15661 -0.00005 0.00524 -0.01630 -0.01107 2.14554 D5 0.01871 -0.00014 0.00473 -0.01643 -0.01170 0.00702 D6 -2.12970 -0.00005 0.00543 -0.01674 -0.01132 -2.14102 D7 0.00103 -0.00008 -0.00050 -0.00233 -0.00283 -0.00180 D8 -3.13914 -0.00007 0.00773 -0.01461 -0.00689 3.13716 D9 3.13526 0.00008 -0.00597 0.01823 0.01225 -3.13567 D10 -0.00490 0.00009 0.00226 0.00594 0.00819 0.00329 D11 -3.10383 -0.00022 -0.00088 -0.00414 -0.00501 -3.10884 D12 0.94475 -0.00026 0.00068 -0.00406 -0.00339 0.94136 D13 -1.07852 -0.00014 -0.00076 -0.00367 -0.00440 -1.08292 D14 -0.94699 -0.00003 -0.00062 -0.00357 -0.00419 -0.95117 D15 3.10160 -0.00006 0.00094 -0.00350 -0.00257 3.09903 D16 1.07833 0.00005 -0.00050 -0.00310 -0.00358 1.07475 D17 1.16896 -0.00008 -0.00089 -0.00350 -0.00438 1.16458 D18 -1.06564 -0.00012 0.00067 -0.00343 -0.00276 -1.06840 D19 -3.08891 0.00000 -0.00076 -0.00304 -0.00377 -3.09268 D20 -0.95271 0.00003 0.00025 -0.00133 -0.00109 -0.95380 D21 -3.09141 -0.00005 0.00016 -0.00151 -0.00135 -3.09277 D22 1.16155 -0.00007 0.00054 -0.00281 -0.00228 1.15928 D23 1.07493 0.00026 0.00036 -0.00039 -0.00002 1.07490 D24 -1.06378 0.00019 0.00027 -0.00056 -0.00029 -1.06407 D25 -3.09399 0.00016 0.00065 -0.00186 -0.00121 -3.09521 D26 -3.10677 0.00011 0.00065 -0.00126 -0.00060 -3.10737 D27 1.03771 0.00003 0.00057 -0.00143 -0.00087 1.03685 D28 -0.99250 0.00001 0.00094 -0.00273 -0.00179 -0.99429 D29 0.98741 0.00001 0.00000 0.00317 0.00315 0.99057 D30 -2.15550 0.00000 -0.00757 0.01447 0.00690 -2.14860 D31 3.12767 0.00008 0.00084 0.00117 0.00199 3.12967 D32 -0.01523 0.00007 -0.00673 0.01247 0.00574 -0.00950 D33 -1.00838 0.00000 0.00016 0.00211 0.00227 -1.00612 D34 2.13189 -0.00001 -0.00740 0.01341 0.00601 2.13790 D35 -0.93370 0.00021 0.00103 -0.00376 -0.00271 -0.93640 D36 3.11089 0.00025 0.00188 -0.00062 0.00126 3.11215 D37 1.08922 0.00012 0.00223 -0.00417 -0.00198 1.08724 D38 -3.09228 0.00002 0.00060 -0.00290 -0.00229 -3.09457 D39 0.95231 0.00006 0.00145 0.00023 0.00168 0.95399 D40 -1.06937 -0.00007 0.00180 -0.00332 -0.00156 -1.07093 D41 1.07496 0.00009 0.00092 -0.00303 -0.00210 1.07286 D42 -1.16364 0.00014 0.00177 0.00011 0.00187 -1.16177 D43 3.09787 0.00001 0.00212 -0.00345 -0.00137 3.09650 D44 3.09957 0.00000 0.00032 -0.00186 -0.00154 3.09803 D45 -1.15341 0.00004 -0.00008 -0.00062 -0.00070 -1.15411 D46 0.95982 -0.00005 0.00030 -0.00170 -0.00141 0.95840 D47 1.06979 -0.00019 0.00012 -0.00151 -0.00138 1.06841 D48 3.10000 -0.00015 -0.00028 -0.00027 -0.00054 3.09945 D49 -1.06996 -0.00024 0.00010 -0.00135 -0.00126 -1.07122 D50 -1.03152 -0.00002 -0.00017 -0.00069 -0.00086 -1.03238 D51 0.99868 0.00001 -0.00057 0.00055 -0.00002 0.99866 D52 3.11191 -0.00008 -0.00019 -0.00053 -0.00073 3.11118 D53 -0.00708 0.00002 -0.00118 0.00457 0.00339 -0.00370 D54 2.20726 -0.00005 -0.00194 0.00174 -0.00020 2.20706 D55 -2.10629 -0.00013 -0.00177 0.00660 0.00483 -2.10146 D56 -2.21856 0.00001 0.00023 0.00463 0.00486 -2.21370 D57 -0.00422 -0.00006 -0.00053 0.00179 0.00127 -0.00295 D58 1.96542 -0.00014 -0.00036 0.00666 0.00631 1.97172 D59 2.08874 0.00021 -0.00089 0.00471 0.00383 2.09258 D60 -1.98010 0.00014 -0.00165 0.00188 0.00024 -1.97986 D61 -0.01046 0.00005 -0.00149 0.00674 0.00527 -0.00518 D62 1.80372 -0.00010 0.00911 0.00960 0.01874 1.82245 D63 -2.36996 0.00005 0.00869 0.00962 0.01835 -2.35161 D64 -0.26892 0.00003 0.00871 0.00917 0.01792 -0.25100 D65 -1.78799 -0.00005 -0.00705 -0.01907 -0.02612 -1.81411 D66 0.28700 -0.00026 -0.00638 -0.02108 -0.02747 0.25953 D67 2.38696 -0.00022 -0.00660 -0.02008 -0.02668 2.36027 D68 -0.00451 0.00000 -0.00047 0.00159 0.00112 -0.00339 D69 2.12824 0.00008 -0.00074 0.00257 0.00184 2.13008 D70 -2.10826 0.00007 -0.00050 0.00253 0.00203 -2.10623 D71 -2.13840 -0.00007 -0.00014 0.00097 0.00083 -2.13757 D72 -0.00564 0.00001 -0.00041 0.00196 0.00155 -0.00409 D73 2.04104 0.00000 -0.00017 0.00191 0.00174 2.04279 D74 2.09776 -0.00006 -0.00033 0.00112 0.00079 2.09855 D75 -2.05267 0.00002 -0.00059 0.00211 0.00151 -2.05116 D76 -0.00599 0.00002 -0.00035 0.00206 0.00171 -0.00428 D77 0.45303 -0.00042 -0.01285 -0.02307 -0.03591 0.41712 D78 2.44991 -0.00021 -0.01247 -0.02006 -0.03254 2.41737 D79 -1.62005 -0.00011 -0.01441 -0.01877 -0.03316 -1.65321 D80 -0.46037 0.00042 0.01188 0.02770 0.03959 -0.42078 D81 -2.45725 0.00028 0.01183 0.02295 0.03481 -2.42244 D82 1.60918 0.00020 0.01273 0.02698 0.03968 1.64886 Item Value Threshold Converged? Maximum Force 0.001511 0.000450 NO RMS Force 0.000231 0.000300 YES Maximum Displacement 0.075386 0.001800 NO RMS Displacement 0.011217 0.001200 NO Predicted change in Energy=-5.124613D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.612559 2.065273 -0.991734 2 6 0 -0.739653 1.130692 -0.180138 3 6 0 0.413569 3.358291 -0.882983 4 6 0 -1.018195 3.211987 -1.354781 5 6 0 0.550398 0.820318 -0.987834 6 1 0 1.212353 0.112143 -0.453486 7 6 0 1.241811 2.153116 -1.405434 8 1 0 2.307019 2.226024 -1.113005 9 1 0 0.868555 4.312189 -1.214579 10 1 0 -1.264247 0.192015 0.085389 11 6 0 0.402208 3.234167 0.666586 12 1 0 1.429641 3.289013 1.063356 13 1 0 -0.140117 4.095073 1.096425 14 6 0 -0.279992 1.910020 1.083610 15 1 0 0.402507 1.290193 1.688880 16 1 0 -1.156589 2.116809 1.722968 17 8 0 0.252056 0.148358 -2.230273 18 8 0 1.280891 2.115832 -2.848322 19 6 0 0.386855 1.087208 -3.313439 20 1 0 0.889686 0.566553 -4.138749 21 1 0 -0.592695 1.524871 -3.548119 22 1 0 -1.461784 4.004641 -1.934941 23 1 0 -2.620506 1.766205 -1.229077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514627 0.000000 3 C 2.406016 2.605016 0.000000 4 C 1.341649 2.406067 1.514578 0.000000 5 C 2.495658 1.553362 2.543820 2.883611 0.000000 6 H 3.476284 2.218667 3.370459 3.923863 1.106898 7 C 2.885531 2.544189 1.552864 2.496277 1.558458 8 H 3.924747 3.369303 2.218128 3.476727 2.253308 9 H 3.354731 3.711917 1.107651 2.188591 3.513658 10 H 2.188745 1.107618 3.711888 3.354826 2.199888 11 C 2.859305 2.538779 1.554573 2.470620 2.930142 12 H 3.869873 3.303099 2.196688 3.441689 3.327897 13 H 3.263216 3.282775 2.183454 2.749413 3.942710 14 C 2.471213 1.554253 2.538898 2.861086 2.483521 15 H 3.441937 2.196179 3.300247 3.869827 2.721663 16 H 2.753211 2.183593 3.285978 3.269726 3.455885 17 O 2.947089 2.480225 3.484960 3.430138 1.443674 18 O 3.438245 3.488883 2.481635 2.952629 2.381889 19 C 3.216299 3.329937 3.326507 3.213284 2.346575 20 H 4.290815 4.317823 4.315148 4.288217 3.179273 21 H 2.804864 3.394152 3.387764 2.799668 2.891041 22 H 2.161833 3.443892 2.245291 1.077802 3.884044 23 H 1.077837 2.245386 3.443854 2.161825 3.317760 6 7 8 9 10 6 H 0.000000 7 C 2.252252 0.000000 8 H 2.470173 1.107023 0.000000 9 H 4.282270 2.199396 2.536056 0.000000 10 H 2.535806 3.514085 4.281038 4.818152 0.000000 11 C 3.414371 2.483319 2.794924 2.217745 3.517037 12 H 3.527113 2.724053 2.576099 2.559432 4.219579 13 H 4.482759 3.455462 3.789908 2.530869 4.185656 14 C 2.796805 2.927511 3.408461 3.517279 2.217374 15 H 2.575535 3.320218 3.514756 4.216603 2.560322 16 H 3.790452 3.942149 4.477863 4.189282 2.529445 17 O 2.020013 2.383071 3.128555 4.330034 2.768279 18 O 3.123252 1.443899 2.019011 2.768234 4.334219 19 C 3.132336 2.346826 3.134620 3.877854 3.883238 20 H 3.727166 3.179966 3.730657 4.751947 4.756369 21 H 3.851071 2.889844 3.850940 3.917882 3.928086 22 H 4.949470 3.319329 4.247697 2.458452 4.319359 23 H 4.245971 3.885652 4.950294 4.319236 2.458725 11 12 13 14 15 11 C 0.000000 12 H 1.102748 0.000000 13 H 1.104553 1.764927 0.000000 14 C 1.546826 2.196560 2.189563 0.000000 15 H 2.196389 2.332717 2.917670 1.102879 0.000000 16 H 2.189585 2.915088 2.310692 1.104520 1.765004 17 O 4.235157 4.700895 5.176609 3.790561 4.084873 18 O 3.791746 4.086527 4.636560 4.235423 4.694619 19 C 4.522197 5.009160 5.363940 4.522803 5.006460 20 H 5.517702 5.896205 6.396717 5.517797 5.892560 21 H 4.655670 5.335517 5.327528 4.658223 5.335884 22 H 3.291814 4.226375 3.308196 3.859497 4.896518 23 H 3.858141 4.896722 4.121155 3.293511 4.228436 16 17 18 19 20 16 H 0.000000 17 O 4.635429 0.000000 18 O 5.180541 2.304657 0.000000 19 C 5.367280 1.439743 1.440036 0.000000 20 H 6.399239 2.055174 2.053900 1.097751 0.000000 21 H 5.334110 2.084493 2.085492 1.098245 1.861363 22 H 4.127632 4.230294 3.453134 3.718755 4.712391 23 H 3.313691 3.445495 4.238525 3.721535 4.714532 21 22 23 21 H 0.000000 22 H 3.083329 0.000000 23 H 3.090019 2.617533 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.603513 -0.675903 1.467198 2 6 0 0.726275 -1.302780 0.093863 3 6 0 0.722952 1.302219 0.102762 4 6 0 0.600534 0.665736 1.471649 5 6 0 -0.428213 -0.777576 -0.802937 6 1 0 -0.406363 -1.230803 -1.812557 7 6 0 -0.427981 0.780879 -0.799981 8 1 0 -0.403035 1.239362 -1.807289 9 1 0 0.704105 2.408616 0.151962 10 1 0 0.710189 -2.409504 0.135337 11 6 0 2.040897 0.776817 -0.532591 12 1 0 2.159777 1.175147 -1.553989 13 1 0 2.900813 1.156055 0.047719 14 6 0 2.041383 -0.769989 -0.540430 15 1 0 2.156350 -1.157533 -1.566555 16 1 0 2.903963 -1.154583 0.032289 17 8 0 -1.720881 -1.152476 -0.280774 18 8 0 -1.723948 1.152178 -0.282825 19 6 0 -2.329194 -0.000593 0.332399 20 1 0 -3.390399 -0.000937 0.051504 21 1 0 -2.118116 -0.000073 1.410168 22 1 0 0.518700 1.300644 2.338743 23 1 0 0.521660 -1.316872 2.329862 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0277137 1.1682664 1.0605721 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.9769560641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\endo_pdt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001080 -0.000243 0.000317 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.114049253115 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9970 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 0.000473726 0.000046216 -0.000428500 2 6 -0.000405306 0.000087366 -0.000128957 3 6 -0.000361526 0.000365121 -0.000056282 4 6 0.000017860 -0.000443029 0.000079839 5 6 0.000277049 -0.000124525 0.000686719 6 1 -0.000118918 0.000231360 -0.000298150 7 6 0.000499497 -0.000115193 0.000153301 8 1 -0.000375837 -0.000233510 -0.000100559 9 1 -0.000132854 -0.000189235 0.000111989 10 1 0.000089391 0.000234755 -0.000048154 11 6 0.000067898 -0.000117748 -0.000067179 12 1 -0.000052982 -0.000084494 0.000003720 13 1 0.000046970 -0.000002944 -0.000022829 14 6 0.000190629 0.000035022 0.000003144 15 1 -0.000004295 0.000100465 -0.000033408 16 1 0.000012799 -0.000044422 -0.000031596 17 8 0.000143293 -0.000315865 -0.000083916 18 8 -0.000020299 0.000061715 -0.000107592 19 6 0.000083232 0.000293722 0.000210550 20 1 0.000184179 -0.000209955 -0.000056628 21 1 -0.000370421 0.000236470 0.000019109 22 1 -0.000035253 0.000210735 -0.000002086 23 1 -0.000208830 -0.000022024 0.000197465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000686719 RMS 0.000214833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000420540 RMS 0.000097070 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -3.75D-05 DEPred=-5.12D-05 R= 7.32D-01 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 2.6390D+00 3.3362D-01 Trust test= 7.32D-01 RLast= 1.11D-01 DXMaxT set to 1.57D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00429 0.00485 0.00575 0.00780 0.01091 Eigenvalues --- 0.01445 0.02114 0.02776 0.03287 0.03702 Eigenvalues --- 0.03999 0.04518 0.04756 0.04952 0.05026 Eigenvalues --- 0.05065 0.05167 0.05689 0.06911 0.07064 Eigenvalues --- 0.07712 0.07776 0.07920 0.07968 0.08535 Eigenvalues --- 0.08644 0.09067 0.09393 0.09862 0.10307 Eigenvalues --- 0.10939 0.11755 0.12450 0.15177 0.15999 Eigenvalues --- 0.16724 0.18420 0.19500 0.23412 0.25085 Eigenvalues --- 0.25957 0.27045 0.27512 0.27719 0.29567 Eigenvalues --- 0.30445 0.30962 0.31350 0.31461 0.31538 Eigenvalues --- 0.31582 0.31582 0.31585 0.31750 0.32692 Eigenvalues --- 0.36483 0.37230 0.37282 0.37388 0.38150 Eigenvalues --- 0.38876 0.43293 0.56364 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-3.60365890D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.77898 0.17040 0.05062 Iteration 1 RMS(Cart)= 0.00179225 RMS(Int)= 0.00000724 Iteration 2 RMS(Cart)= 0.00000430 RMS(Int)= 0.00000645 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86223 -0.00008 0.00004 -0.00029 -0.00025 2.86198 R2 2.53535 -0.00019 -0.00001 -0.00027 -0.00028 2.53507 R3 2.03682 0.00016 0.00011 0.00040 0.00051 2.03732 R4 2.93543 -0.00004 0.00003 0.00026 0.00028 2.93571 R5 2.09309 -0.00025 -0.00010 -0.00070 -0.00080 2.09230 R6 2.93711 -0.00004 -0.00007 0.00022 0.00014 2.93726 R7 2.86214 -0.00008 0.00008 -0.00024 -0.00016 2.86198 R8 2.93449 0.00010 -0.00024 0.00091 0.00067 2.93516 R9 2.09316 -0.00025 -0.00010 -0.00068 -0.00079 2.09237 R10 2.93772 -0.00014 -0.00002 -0.00016 -0.00018 2.93754 R11 2.03675 0.00017 0.00008 0.00045 0.00052 2.03727 R12 2.09173 -0.00036 -0.00025 -0.00093 -0.00118 2.09055 R13 2.94506 -0.00016 -0.00084 0.00075 -0.00009 2.94497 R14 2.72815 0.00007 0.00044 0.00013 0.00056 2.72871 R15 2.09197 -0.00040 -0.00021 -0.00108 -0.00129 2.09068 R16 2.72857 -0.00004 0.00123 -0.00055 0.00068 2.72925 R17 2.08389 -0.00005 0.00016 -0.00025 -0.00009 2.08380 R18 2.08730 -0.00003 -0.00001 -0.00007 -0.00008 2.08722 R19 2.92308 -0.00024 -0.00037 -0.00012 -0.00050 2.92258 R20 2.08414 -0.00008 0.00017 -0.00032 -0.00015 2.08399 R21 2.08724 -0.00004 0.00000 -0.00010 -0.00010 2.08714 R22 2.72072 0.00012 0.00073 0.00009 0.00081 2.72153 R23 2.72127 -0.00011 -0.00075 0.00004 -0.00071 2.72057 R24 2.07445 0.00023 -0.00005 0.00071 0.00065 2.07510 R25 2.07538 0.00042 0.00001 0.00111 0.00112 2.07650 A1 2.00101 0.00001 -0.00006 0.00008 0.00001 2.00103 A2 2.07800 -0.00010 -0.00032 -0.00047 -0.00079 2.07721 A3 2.20415 0.00008 0.00037 0.00042 0.00080 2.20495 A4 1.90001 0.00003 -0.00032 0.00094 0.00061 1.90062 A5 1.95889 -0.00002 -0.00001 -0.00022 -0.00023 1.95865 A6 1.87207 0.00007 0.00020 0.00041 0.00061 1.87268 A7 1.92694 0.00001 0.00015 0.00015 0.00030 1.92723 A8 1.85184 -0.00008 0.00013 -0.00120 -0.00107 1.85076 A9 1.94990 -0.00001 -0.00014 -0.00009 -0.00023 1.94967 A10 1.90120 -0.00001 0.00021 0.00055 0.00075 1.90196 A11 1.95869 0.00000 -0.00012 -0.00004 -0.00015 1.95854 A12 1.87117 0.00009 -0.00012 0.00045 0.00033 1.87151 A13 1.92683 0.00004 0.00027 0.00012 0.00039 1.92722 A14 1.85177 -0.00009 -0.00023 -0.00090 -0.00112 1.85064 A15 1.94999 -0.00004 -0.00002 -0.00020 -0.00023 1.94976 A16 2.00100 -0.00001 -0.00007 0.00004 -0.00003 2.00097 A17 2.20422 0.00009 0.00038 0.00037 0.00076 2.20499 A18 2.07796 -0.00007 -0.00033 -0.00042 -0.00074 2.07722 A19 1.95355 0.00016 0.00008 0.00176 0.00184 1.95539 A20 1.91442 -0.00002 -0.00013 -0.00020 -0.00033 1.91409 A21 1.94858 -0.00009 -0.00004 -0.00017 -0.00021 1.94837 A22 1.99455 -0.00006 0.00009 -0.00028 -0.00020 1.99435 A23 1.81445 -0.00001 -0.00011 -0.00062 -0.00073 1.81372 A24 1.83292 0.00002 0.00011 -0.00069 -0.00057 1.83235 A25 1.91446 -0.00002 0.00035 -0.00028 0.00007 1.91453 A26 1.95328 0.00016 0.00011 0.00142 0.00154 1.95482 A27 1.95054 -0.00015 0.00035 -0.00100 -0.00066 1.94989 A28 1.99592 -0.00012 0.00027 -0.00124 -0.00097 1.99495 A29 1.83143 0.00012 -0.00030 0.00041 0.00012 1.83155 A30 1.81278 0.00001 -0.00086 0.00062 -0.00025 1.81253 A31 1.92609 0.00004 -0.00013 0.00029 0.00016 1.92625 A32 1.90631 -0.00003 0.00001 -0.00002 -0.00001 1.90630 A33 1.91804 0.00002 -0.00008 0.00000 -0.00008 1.91796 A34 1.85321 0.00001 -0.00016 0.00013 -0.00002 1.85319 A35 1.93530 -0.00003 0.00013 -0.00072 -0.00059 1.93471 A36 1.92384 -0.00001 0.00022 0.00034 0.00056 1.92440 A37 1.91820 0.00000 0.00012 -0.00002 0.00009 1.91829 A38 1.92564 0.00003 -0.00024 0.00029 0.00004 1.92569 A39 1.90691 -0.00002 0.00001 -0.00006 -0.00005 1.90686 A40 1.93493 0.00000 0.00003 -0.00066 -0.00062 1.93430 A41 1.92390 -0.00001 0.00019 0.00042 0.00061 1.92451 A42 1.85321 0.00000 -0.00011 0.00004 -0.00007 1.85314 A43 1.90138 -0.00017 -0.00127 0.00029 -0.00094 1.90045 A44 1.90118 -0.00013 -0.00123 0.00034 -0.00084 1.90033 A45 1.85556 0.00012 -0.00053 -0.00014 -0.00064 1.85491 A46 1.87467 -0.00018 -0.00065 -0.00086 -0.00152 1.87315 A47 1.91466 0.00001 -0.00010 0.00021 0.00011 1.91476 A48 1.87259 -0.00005 -0.00011 0.00010 -0.00001 1.87258 A49 1.91570 -0.00004 0.00105 -0.00063 0.00041 1.91611 A50 2.02296 0.00014 0.00024 0.00121 0.00145 2.02440 D1 -0.98893 -0.00005 -0.00059 -0.00087 -0.00146 -0.99039 D2 -3.12746 -0.00006 -0.00054 -0.00157 -0.00211 -3.12957 D3 1.00769 -0.00009 -0.00050 -0.00160 -0.00209 1.00560 D4 2.14554 0.00009 0.00339 0.00242 0.00580 2.15134 D5 0.00702 0.00007 0.00343 0.00172 0.00515 0.01217 D6 -2.14102 0.00004 0.00348 0.00169 0.00517 -2.13585 D7 -0.00180 0.00002 0.00054 0.00204 0.00258 0.00078 D8 3.13716 0.00009 0.00291 -0.00077 0.00214 3.13930 D9 -3.13567 -0.00013 -0.00378 -0.00152 -0.00530 -3.14097 D10 0.00329 -0.00005 -0.00140 -0.00433 -0.00574 -0.00245 D11 -3.10884 0.00001 0.00095 -0.00107 -0.00012 -3.10897 D12 0.94136 -0.00001 0.00087 -0.00190 -0.00102 0.94034 D13 -1.08292 0.00004 0.00084 -0.00083 0.00000 -1.08292 D14 -0.95117 0.00001 0.00081 -0.00062 0.00019 -0.95098 D15 3.09903 -0.00001 0.00074 -0.00144 -0.00071 3.09833 D16 1.07475 0.00004 0.00070 -0.00038 0.00032 1.07507 D17 1.16458 -0.00004 0.00081 -0.00138 -0.00057 1.16401 D18 -1.06840 -0.00007 0.00073 -0.00220 -0.00147 -1.06987 D19 -3.09268 -0.00002 0.00070 -0.00114 -0.00045 -3.09313 D20 -0.95380 0.00006 0.00028 -0.00063 -0.00035 -0.95414 D21 -3.09277 0.00004 0.00033 0.00002 0.00035 -3.09242 D22 1.15928 0.00003 0.00060 -0.00017 0.00043 1.15971 D23 1.07490 0.00008 0.00007 0.00005 0.00012 1.07503 D24 -1.06407 0.00007 0.00011 0.00070 0.00081 -1.06325 D25 -3.09521 0.00005 0.00038 0.00052 0.00090 -3.09430 D26 -3.10737 0.00004 0.00025 -0.00057 -0.00032 -3.10769 D27 1.03685 0.00002 0.00029 0.00008 0.00037 1.03722 D28 -0.99429 0.00001 0.00056 -0.00011 0.00046 -0.99383 D29 0.99057 -0.00001 -0.00070 -0.00147 -0.00216 0.98840 D30 -2.14860 -0.00008 -0.00288 0.00113 -0.00176 -2.15036 D31 3.12967 0.00003 -0.00029 -0.00095 -0.00124 3.12842 D32 -0.00950 -0.00004 -0.00247 0.00164 -0.00084 -0.01034 D33 -1.00612 0.00005 -0.00047 -0.00092 -0.00139 -1.00751 D34 2.13790 -0.00002 -0.00266 0.00167 -0.00099 2.13692 D35 -0.93640 -0.00002 0.00078 -0.00105 -0.00027 -0.93667 D36 3.11215 0.00003 0.00006 -0.00027 -0.00022 3.11194 D37 1.08724 0.00002 0.00084 -0.00131 -0.00047 1.08677 D38 -3.09457 -0.00004 0.00061 -0.00145 -0.00084 -3.09541 D39 0.95399 0.00002 -0.00011 -0.00068 -0.00079 0.95320 D40 -1.07093 0.00000 0.00067 -0.00172 -0.00104 -1.07197 D41 1.07286 0.00003 0.00063 -0.00073 -0.00010 1.07276 D42 -1.16177 0.00009 -0.00010 0.00005 -0.00005 -1.16181 D43 3.09650 0.00007 0.00068 -0.00099 -0.00030 3.09620 D44 3.09803 -0.00006 0.00040 -0.00205 -0.00165 3.09638 D45 -1.15411 -0.00004 0.00014 -0.00173 -0.00159 -1.15570 D46 0.95840 -0.00006 0.00037 -0.00133 -0.00096 0.95744 D47 1.06841 -0.00005 0.00033 -0.00245 -0.00212 1.06629 D48 3.09945 -0.00004 0.00007 -0.00214 -0.00207 3.09739 D49 -1.07122 -0.00006 0.00030 -0.00173 -0.00143 -1.07265 D50 -1.03238 -0.00002 0.00016 -0.00191 -0.00175 -1.03414 D51 0.99866 -0.00001 -0.00010 -0.00160 -0.00170 0.99696 D52 3.11118 -0.00003 0.00013 -0.00119 -0.00107 3.11011 D53 -0.00370 0.00003 -0.00096 0.00236 0.00140 -0.00230 D54 2.20706 0.00013 -0.00030 0.00307 0.00277 2.20982 D55 -2.10146 0.00015 -0.00139 0.00345 0.00207 -2.09938 D56 -2.21370 -0.00012 -0.00103 0.00037 -0.00066 -2.21436 D57 -0.00295 -0.00002 -0.00038 0.00108 0.00071 -0.00224 D58 1.97172 0.00000 -0.00146 0.00147 0.00001 1.97174 D59 2.09258 -0.00008 -0.00101 0.00167 0.00066 2.09323 D60 -1.97986 0.00001 -0.00035 0.00238 0.00202 -1.97783 D61 -0.00518 0.00004 -0.00143 0.00276 0.00133 -0.00385 D62 1.82245 -0.00013 -0.00251 -0.00282 -0.00533 1.81712 D63 -2.35161 0.00001 -0.00250 -0.00118 -0.00368 -2.35530 D64 -0.25100 -0.00006 -0.00240 -0.00208 -0.00449 -0.25549 D65 -1.81411 0.00006 0.00451 -0.00188 0.00263 -1.81147 D66 0.25953 0.00002 0.00493 -0.00249 0.00244 0.26197 D67 2.36027 -0.00006 0.00471 -0.00343 0.00128 2.36156 D68 -0.00339 0.00002 -0.00033 0.00169 0.00136 -0.00204 D69 2.13008 0.00005 -0.00054 0.00160 0.00106 2.13114 D70 -2.10623 0.00005 -0.00054 0.00151 0.00097 -2.10526 D71 -2.13757 -0.00003 -0.00021 0.00181 0.00161 -2.13596 D72 -0.00409 0.00001 -0.00042 0.00172 0.00131 -0.00279 D73 2.04279 0.00000 -0.00042 0.00164 0.00122 2.04400 D74 2.09855 -0.00002 -0.00023 0.00188 0.00165 2.10020 D75 -2.05116 0.00002 -0.00044 0.00179 0.00135 -2.04981 D76 -0.00428 0.00001 -0.00044 0.00170 0.00126 -0.00302 D77 0.41712 0.00011 0.00563 0.00060 0.00624 0.42335 D78 2.41737 0.00003 0.00496 0.00025 0.00521 2.42258 D79 -1.65321 0.00008 0.00474 0.00131 0.00605 -1.64716 D80 -0.42078 -0.00009 -0.00662 0.00136 -0.00527 -0.42605 D81 -2.42244 0.00008 -0.00557 0.00237 -0.00321 -2.42566 D82 1.64886 -0.00003 -0.00649 0.00120 -0.00528 1.64358 Item Value Threshold Converged? Maximum Force 0.000421 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.012756 0.001800 NO RMS Displacement 0.001794 0.001200 NO Predicted change in Energy=-6.002561D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.611809 2.064265 -0.994638 2 6 0 -0.739608 1.130559 -0.181524 3 6 0 0.413308 3.358265 -0.883578 4 6 0 -1.018228 3.211818 -1.355749 5 6 0 0.552193 0.820016 -0.986641 6 1 0 1.214364 0.112974 -0.452357 7 6 0 1.242817 2.152983 -1.404832 8 1 0 2.307480 2.225288 -1.112856 9 1 0 0.867823 4.312100 -1.214606 10 1 0 -1.264289 0.192415 0.083955 11 6 0 0.402099 3.233765 0.665866 12 1 0 1.429586 3.287032 1.062579 13 1 0 -0.138944 4.095267 1.096010 14 6 0 -0.280906 1.910209 1.082469 15 1 0 0.401276 1.290688 1.688269 16 1 0 -1.157939 2.116806 1.721199 17 8 0 0.256056 0.147022 -2.229396 18 8 0 1.281901 2.115266 -2.848067 19 6 0 0.385891 1.088216 -3.311705 20 1 0 0.886113 0.567897 -4.139268 21 1 0 -0.595248 1.526470 -3.541368 22 1 0 -1.461564 4.005574 -1.935111 23 1 0 -2.621161 1.766094 -1.228329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514495 0.000000 3 C 2.405799 2.604759 0.000000 4 C 1.341499 2.405842 1.514493 0.000000 5 C 2.496222 1.553512 2.544134 2.884992 0.000000 6 H 3.476904 2.219648 3.370394 3.924719 1.106272 7 C 2.885311 2.543982 1.553221 2.497172 1.558412 8 H 3.924377 3.369059 2.219030 3.477438 2.252056 9 H 3.354061 3.711239 1.107233 2.188088 3.513722 10 H 2.188140 1.107196 3.711207 3.354115 2.199923 11 C 2.860215 2.538709 1.554478 2.470777 2.929077 12 H 3.870063 3.302056 2.196684 3.441767 3.324950 13 H 3.265748 3.283654 2.183329 2.750408 3.942382 14 C 2.471722 1.554330 2.538531 2.860549 2.482698 15 H 3.442226 2.196220 3.299911 3.869338 2.720193 16 H 2.754003 2.183584 3.285559 3.268973 3.455230 17 O 2.947773 2.480418 3.485403 3.432205 1.443972 18 O 3.436765 3.488065 2.481676 2.952969 2.382237 19 C 3.211273 3.326646 3.324105 3.210451 2.346382 20 H 4.285724 4.315472 4.313841 4.285419 3.180271 21 H 2.794361 3.386169 3.381791 2.792175 2.888309 22 H 2.162347 3.444125 2.244967 1.078079 3.886205 23 H 1.078104 2.244983 3.444106 2.162348 3.320188 6 7 8 9 10 6 H 0.000000 7 C 2.251589 0.000000 8 H 2.468407 1.106339 0.000000 9 H 4.281796 2.199680 2.537272 0.000000 10 H 2.537255 3.513672 4.280475 4.817050 0.000000 11 C 3.413141 2.482476 2.794880 2.217179 3.516430 12 H 3.523634 2.721960 2.574979 2.559671 4.217976 13 H 4.481913 3.454844 3.789579 2.529733 4.186038 14 C 2.796708 2.927002 3.408588 3.516421 2.216955 15 H 2.574956 3.319490 3.514739 4.215836 2.560104 16 H 3.790450 3.941702 4.478032 4.188315 2.528866 17 O 2.019253 2.382746 3.126370 4.330349 2.768592 18 O 3.123005 1.444256 2.018632 2.768705 4.333266 19 C 3.132624 2.346106 3.133748 3.876017 3.880213 20 H 3.729346 3.180704 3.731810 4.751109 4.754033 21 H 3.848982 2.887177 3.848617 3.913327 3.920496 22 H 4.950908 3.320688 4.248672 2.457464 4.319227 23 H 4.248081 3.887308 4.951333 4.319183 2.457571 11 12 13 14 15 11 C 0.000000 12 H 1.102700 0.000000 13 H 1.104508 1.764837 0.000000 14 C 1.546562 2.195864 2.189707 0.000000 15 H 2.195644 2.331158 2.916894 1.102801 0.000000 16 H 2.189759 2.915218 2.311605 1.104466 1.764853 17 O 4.234602 4.698290 5.177160 3.790199 4.083767 18 O 3.791150 4.085094 4.636264 4.234800 4.694014 19 C 4.519371 5.005842 5.361507 4.519851 5.004095 20 H 5.516379 5.894767 6.395407 5.516365 5.892171 21 H 4.648697 5.328777 5.320922 4.650370 5.328954 22 H 3.291506 4.226251 3.308333 3.858795 4.895881 23 H 3.857737 4.895923 4.121772 3.292014 4.227017 16 17 18 19 20 16 H 0.000000 17 O 4.635368 0.000000 18 O 5.179866 2.304147 0.000000 19 C 5.363910 1.440172 1.439662 0.000000 20 H 6.397058 2.054682 2.053826 1.098096 0.000000 21 H 5.325386 2.085394 2.085914 1.098838 1.863002 22 H 4.126528 4.233821 3.454468 3.717402 4.710363 23 H 3.311153 3.449914 4.240208 3.720529 4.712771 21 22 23 21 H 0.000000 22 H 3.078396 0.000000 23 H 3.084136 2.619060 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.601552 -0.674114 1.468206 2 6 0 0.725180 -1.302596 0.095828 3 6 0 0.723129 1.302156 0.101660 4 6 0 0.601046 0.667381 1.471275 5 6 0 -0.428029 -0.778302 -0.803408 6 1 0 -0.406564 -1.231635 -1.812302 7 6 0 -0.427782 0.780108 -0.801316 8 1 0 -0.403918 1.236768 -1.808728 9 1 0 0.705096 2.408197 0.149739 10 1 0 0.709123 -2.408838 0.138877 11 6 0 2.040270 0.775559 -0.534135 12 1 0 2.157854 1.171359 -1.556614 13 1 0 2.900822 1.156325 0.044142 14 6 0 2.040550 -0.770996 -0.539108 15 1 0 2.155452 -1.159784 -1.564686 16 1 0 2.902912 -1.155257 0.034060 17 8 0 -1.721662 -1.152183 -0.282078 18 8 0 -1.723830 1.151963 -0.283764 19 6 0 -2.326451 0.000093 0.334839 20 1 0 -3.389044 -0.000665 0.057871 21 1 0 -2.109624 0.000296 1.412073 22 1 0 0.520971 1.304160 2.337506 23 1 0 0.524074 -1.314892 2.331751 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0271047 1.1687283 1.0613068 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0054710204 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\endo_pdt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000506 -0.000103 0.000122 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.114056124967 A.U. after 9 cycles NFock= 8 Conv=0.91D-08 -V/T= 0.9970 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 0.000102685 0.000162637 0.000091308 2 6 -0.000034349 0.000014240 -0.000138135 3 6 -0.000133167 0.000092655 0.000012583 4 6 0.000102479 -0.000309330 -0.000173000 5 6 -0.000075299 -0.000072718 0.000230514 6 1 -0.000049916 0.000073166 -0.000058666 7 6 0.000190895 0.000073620 -0.000107141 8 1 -0.000108112 -0.000068861 0.000003917 9 1 -0.000018119 -0.000042838 0.000013953 10 1 0.000015318 0.000033065 -0.000016143 11 6 0.000007030 0.000002994 -0.000013824 12 1 0.000002103 -0.000028736 0.000001797 13 1 0.000017151 -0.000005526 0.000005669 14 6 0.000059781 -0.000009094 0.000046820 15 1 -0.000004259 0.000021597 0.000006477 16 1 -0.000000951 -0.000005111 -0.000023923 17 8 0.000085392 -0.000043420 -0.000122363 18 8 -0.000010362 0.000138174 0.000100993 19 6 -0.000052091 -0.000098034 0.000078971 20 1 0.000039357 -0.000057286 -0.000008172 21 1 -0.000076435 0.000077928 0.000013777 22 1 -0.000036746 0.000072264 0.000060817 23 1 -0.000022386 -0.000021385 -0.000006229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309330 RMS 0.000083951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121619 RMS 0.000031904 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 8 9 10 11 12 DE= -6.87D-06 DEPred=-6.00D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.31D-02 DXNew= 2.6390D+00 6.9166D-02 Trust test= 1.14D+00 RLast= 2.31D-02 DXMaxT set to 1.57D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00434 0.00488 0.00586 0.00779 0.01148 Eigenvalues --- 0.01445 0.02094 0.02847 0.03246 0.03682 Eigenvalues --- 0.03915 0.04509 0.04763 0.04952 0.05033 Eigenvalues --- 0.05059 0.05171 0.05702 0.06860 0.07006 Eigenvalues --- 0.07501 0.07777 0.07937 0.07967 0.08299 Eigenvalues --- 0.08585 0.09008 0.09316 0.09856 0.10289 Eigenvalues --- 0.11039 0.11743 0.12357 0.15171 0.16000 Eigenvalues --- 0.16730 0.18420 0.19761 0.23307 0.25223 Eigenvalues --- 0.25997 0.27017 0.27553 0.28040 0.29269 Eigenvalues --- 0.30198 0.30972 0.31376 0.31463 0.31532 Eigenvalues --- 0.31581 0.31582 0.31589 0.31767 0.32494 Eigenvalues --- 0.36528 0.36611 0.37231 0.37344 0.37447 Eigenvalues --- 0.38930 0.43264 0.55946 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-5.40040525D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12044 -0.14167 0.02079 0.00044 Iteration 1 RMS(Cart)= 0.00125426 RMS(Int)= 0.00000234 Iteration 2 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000144 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86198 -0.00005 -0.00003 -0.00029 -0.00032 2.86166 R2 2.53507 -0.00012 -0.00002 -0.00029 -0.00031 2.53476 R3 2.03732 0.00003 0.00007 0.00017 0.00024 2.03756 R4 2.93571 -0.00010 0.00002 -0.00010 -0.00008 2.93563 R5 2.09230 -0.00004 -0.00010 -0.00024 -0.00035 2.09195 R6 2.93726 0.00002 0.00001 0.00005 0.00007 2.93732 R7 2.86198 -0.00006 -0.00002 -0.00028 -0.00029 2.86168 R8 2.93516 -0.00004 0.00005 0.00002 0.00007 2.93524 R9 2.09237 -0.00005 -0.00010 -0.00027 -0.00038 2.09199 R10 2.93754 -0.00001 -0.00002 0.00015 0.00012 2.93766 R11 2.03727 0.00004 0.00007 0.00021 0.00027 2.03755 R12 2.09055 -0.00010 -0.00016 -0.00052 -0.00068 2.08987 R13 2.94497 0.00004 -0.00008 0.00064 0.00055 2.94553 R14 2.72871 0.00005 0.00009 0.00013 0.00022 2.72893 R15 2.09068 -0.00011 -0.00017 -0.00056 -0.00074 2.08994 R16 2.72925 -0.00011 0.00017 -0.00047 -0.00030 2.72895 R17 2.08380 0.00000 0.00000 -0.00005 -0.00005 2.08375 R18 2.08722 -0.00001 -0.00001 -0.00004 -0.00005 2.08717 R19 2.92258 -0.00004 -0.00009 0.00001 -0.00009 2.92249 R20 2.08399 -0.00001 -0.00001 -0.00011 -0.00011 2.08388 R21 2.08714 -0.00001 -0.00001 -0.00006 -0.00007 2.08706 R22 2.72153 -0.00006 0.00015 -0.00023 -0.00008 2.72145 R23 2.72057 0.00008 -0.00019 0.00051 0.00032 2.72089 R24 2.07510 0.00005 0.00007 0.00025 0.00033 2.07543 R25 2.07650 0.00010 0.00013 0.00048 0.00061 2.07712 A1 2.00103 0.00002 -0.00001 0.00009 0.00008 2.00111 A2 2.07721 -0.00002 -0.00012 -0.00021 -0.00033 2.07688 A3 2.20495 0.00000 0.00013 0.00012 0.00024 2.20519 A4 1.90062 -0.00001 0.00004 0.00102 0.00106 1.90168 A5 1.95865 0.00001 -0.00003 -0.00008 -0.00011 1.95854 A6 1.87268 0.00001 0.00009 -0.00041 -0.00032 1.87236 A7 1.92723 0.00000 0.00004 -0.00001 0.00004 1.92727 A8 1.85076 0.00000 -0.00012 -0.00058 -0.00069 1.85007 A9 1.94967 0.00000 -0.00003 0.00005 0.00001 1.94968 A10 1.90196 -0.00003 0.00011 -0.00067 -0.00057 1.90139 A11 1.95854 0.00001 -0.00003 0.00003 0.00001 1.95855 A12 1.87151 0.00003 0.00003 0.00101 0.00104 1.87255 A13 1.92722 0.00000 0.00006 -0.00002 0.00004 1.92726 A14 1.85064 -0.00001 -0.00015 -0.00032 -0.00047 1.85017 A15 1.94976 -0.00001 -0.00002 -0.00005 -0.00007 1.94969 A16 2.00097 0.00002 -0.00001 0.00009 0.00007 2.00105 A17 2.20499 0.00000 0.00013 0.00010 0.00022 2.20520 A18 2.07722 -0.00002 -0.00012 -0.00017 -0.00029 2.07693 A19 1.95539 0.00003 0.00024 0.00038 0.00061 1.95601 A20 1.91409 -0.00001 -0.00005 0.00017 0.00012 1.91422 A21 1.94837 -0.00001 -0.00002 0.00053 0.00051 1.94888 A22 1.99435 -0.00001 0.00000 -0.00031 -0.00032 1.99404 A23 1.81372 0.00000 -0.00011 -0.00039 -0.00050 1.81322 A24 1.83235 0.00000 -0.00008 -0.00042 -0.00050 1.83185 A25 1.91453 -0.00001 0.00004 -0.00042 -0.00038 1.91415 A26 1.95482 0.00004 0.00020 0.00079 0.00099 1.95582 A27 1.94989 -0.00004 -0.00005 -0.00065 -0.00069 1.94919 A28 1.99495 -0.00003 -0.00008 -0.00063 -0.00072 1.99423 A29 1.83155 0.00003 -0.00003 0.00013 0.00010 1.83166 A30 1.81253 0.00002 -0.00011 0.00075 0.00064 1.81318 A31 1.92625 0.00001 0.00001 -0.00009 -0.00007 1.92617 A32 1.90630 0.00000 0.00000 0.00018 0.00018 1.90648 A33 1.91796 0.00000 -0.00002 0.00024 0.00023 1.91818 A34 1.85319 0.00000 -0.00002 0.00003 0.00002 1.85320 A35 1.93471 0.00000 -0.00006 -0.00053 -0.00060 1.93411 A36 1.92440 -0.00001 0.00008 0.00017 0.00025 1.92465 A37 1.91829 -0.00001 0.00002 -0.00030 -0.00027 1.91802 A38 1.92569 0.00001 -0.00001 0.00039 0.00038 1.92606 A39 1.90686 0.00000 0.00000 -0.00021 -0.00021 1.90665 A40 1.93430 0.00001 -0.00008 -0.00005 -0.00013 1.93417 A41 1.92451 -0.00001 0.00009 0.00008 0.00017 1.92468 A42 1.85314 0.00000 -0.00002 0.00010 0.00008 1.85322 A43 1.90045 -0.00004 -0.00025 -0.00026 -0.00051 1.89994 A44 1.90033 -0.00003 -0.00023 -0.00019 -0.00042 1.89991 A45 1.85491 0.00004 -0.00016 -0.00028 -0.00044 1.85447 A46 1.87315 -0.00005 -0.00023 -0.00050 -0.00074 1.87241 A47 1.91476 0.00001 0.00001 0.00039 0.00040 1.91517 A48 1.87258 0.00000 -0.00001 0.00004 0.00003 1.87261 A49 1.91611 -0.00004 0.00014 -0.00044 -0.00030 1.91581 A50 2.02440 0.00004 0.00021 0.00071 0.00092 2.02532 D1 -0.99039 0.00001 -0.00024 0.00314 0.00291 -0.98748 D2 -3.12957 0.00002 -0.00030 0.00249 0.00218 -3.12739 D3 1.00560 0.00001 -0.00031 0.00276 0.00246 1.00806 D4 2.15134 0.00000 0.00094 -0.00193 -0.00099 2.15036 D5 0.01217 0.00000 0.00088 -0.00259 -0.00171 0.01046 D6 -2.13585 0.00000 0.00087 -0.00231 -0.00143 -2.13729 D7 0.00078 -0.00005 0.00037 -0.00388 -0.00351 -0.00272 D8 3.13930 0.00003 0.00042 0.00399 0.00441 -3.13948 D9 -3.14097 -0.00003 -0.00091 0.00163 0.00072 -3.14024 D10 -0.00245 0.00004 -0.00086 0.00950 0.00864 0.00619 D11 -3.10897 -0.00001 0.00009 -0.00129 -0.00120 -3.11017 D12 0.94034 -0.00001 -0.00005 -0.00130 -0.00135 0.93898 D13 -1.08292 0.00001 0.00009 -0.00120 -0.00111 -1.08403 D14 -0.95098 0.00000 0.00011 -0.00071 -0.00060 -0.95158 D15 3.09833 -0.00001 -0.00003 -0.00072 -0.00075 3.09758 D16 1.07507 0.00001 0.00011 -0.00062 -0.00051 1.07456 D17 1.16401 -0.00001 0.00002 -0.00101 -0.00099 1.16302 D18 -1.06987 -0.00002 -0.00012 -0.00102 -0.00114 -1.07101 D19 -3.09313 0.00000 0.00003 -0.00092 -0.00089 -3.09403 D20 -0.95414 0.00003 -0.00002 -0.00043 -0.00044 -0.95459 D21 -3.09242 0.00002 0.00007 -0.00042 -0.00035 -3.09277 D22 1.15971 0.00001 0.00010 -0.00064 -0.00054 1.15918 D23 1.07503 0.00003 0.00002 0.00027 0.00029 1.07532 D24 -1.06325 0.00001 0.00010 0.00028 0.00039 -1.06287 D25 -3.09430 0.00001 0.00014 0.00006 0.00020 -3.09411 D26 -3.10769 0.00002 -0.00003 -0.00007 -0.00010 -3.10778 D27 1.03722 0.00000 0.00006 -0.00006 0.00000 1.03722 D28 -0.99383 0.00000 0.00009 -0.00028 -0.00019 -0.99402 D29 0.98840 0.00004 -0.00033 0.00307 0.00275 0.99115 D30 -2.15036 -0.00003 -0.00037 -0.00417 -0.00454 -2.15490 D31 3.12842 0.00003 -0.00019 0.00259 0.00240 3.13083 D32 -0.01034 -0.00004 -0.00023 -0.00465 -0.00489 -0.01522 D33 -1.00751 0.00005 -0.00022 0.00325 0.00304 -1.00447 D34 2.13692 -0.00002 -0.00026 -0.00399 -0.00425 2.13266 D35 -0.93667 0.00000 0.00003 -0.00101 -0.00099 -0.93766 D36 3.11194 0.00002 -0.00005 -0.00045 -0.00050 3.11143 D37 1.08677 0.00000 -0.00001 -0.00149 -0.00150 1.08527 D38 -3.09541 0.00000 -0.00005 -0.00059 -0.00064 -3.09605 D39 0.95320 0.00002 -0.00013 -0.00003 -0.00016 0.95304 D40 -1.07197 0.00000 -0.00009 -0.00106 -0.00115 -1.07312 D41 1.07276 0.00002 0.00003 -0.00032 -0.00029 1.07247 D42 -1.16181 0.00003 -0.00004 0.00024 0.00019 -1.16162 D43 3.09620 0.00002 0.00000 -0.00080 -0.00080 3.09540 D44 3.09638 -0.00004 -0.00017 -0.00157 -0.00173 3.09465 D45 -1.15570 -0.00003 -0.00018 -0.00148 -0.00165 -1.15736 D46 0.95744 -0.00004 -0.00009 -0.00100 -0.00109 0.95636 D47 1.06629 -0.00001 -0.00023 -0.00112 -0.00135 1.06494 D48 3.09739 0.00000 -0.00024 -0.00103 -0.00127 3.09612 D49 -1.07265 -0.00001 -0.00015 -0.00055 -0.00070 -1.07335 D50 -1.03414 0.00000 -0.00019 -0.00087 -0.00106 -1.03520 D51 0.99696 0.00001 -0.00021 -0.00077 -0.00098 0.99598 D52 3.11011 0.00000 -0.00011 -0.00030 -0.00041 3.10970 D53 -0.00230 0.00000 0.00009 0.00078 0.00088 -0.00142 D54 2.20982 0.00002 0.00033 0.00101 0.00134 2.21117 D55 -2.09938 0.00004 0.00014 0.00169 0.00183 -2.09755 D56 -2.21436 -0.00002 -0.00018 0.00038 0.00020 -2.21416 D57 -0.00224 -0.00001 0.00006 0.00061 0.00066 -0.00158 D58 1.97174 0.00002 -0.00013 0.00128 0.00115 1.97289 D59 2.09323 -0.00002 0.00000 0.00126 0.00126 2.09449 D60 -1.97783 0.00000 0.00024 0.00148 0.00172 -1.97611 D61 -0.00385 0.00003 0.00005 0.00216 0.00221 -0.00165 D62 1.81712 -0.00005 -0.00103 -0.00283 -0.00386 1.81326 D63 -2.35530 -0.00002 -0.00082 -0.00234 -0.00316 -2.35846 D64 -0.25549 -0.00003 -0.00091 -0.00306 -0.00397 -0.25946 D65 -1.81147 0.00000 0.00086 0.00016 0.00102 -1.81045 D66 0.26197 -0.00002 0.00087 -0.00059 0.00027 0.26224 D67 2.36156 -0.00003 0.00071 -0.00090 -0.00019 2.36136 D68 -0.00204 0.00000 0.00014 0.00021 0.00035 -0.00168 D69 2.13114 0.00002 0.00009 0.00047 0.00056 2.13169 D70 -2.10526 0.00002 0.00007 0.00060 0.00068 -2.10458 D71 -2.13596 -0.00001 0.00018 0.00052 0.00069 -2.13527 D72 -0.00279 0.00001 0.00012 0.00077 0.00089 -0.00189 D73 2.04400 0.00001 0.00011 0.00091 0.00102 2.04502 D74 2.10020 -0.00001 0.00018 0.00070 0.00088 2.10108 D75 -2.04981 0.00001 0.00013 0.00095 0.00108 -2.04873 D76 -0.00302 0.00001 0.00012 0.00109 0.00120 -0.00182 D77 0.42335 0.00002 0.00149 0.00279 0.00429 0.42764 D78 2.42258 0.00002 0.00130 0.00247 0.00377 2.42634 D79 -1.64716 0.00004 0.00141 0.00327 0.00468 -1.64248 D80 -0.42605 -0.00001 -0.00146 -0.00129 -0.00275 -0.42879 D81 -2.42566 0.00002 -0.00111 -0.00060 -0.00171 -2.42736 D82 1.64358 0.00000 -0.00146 -0.00122 -0.00268 1.64090 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.008645 0.001800 NO RMS Displacement 0.001255 0.001200 NO Predicted change in Energy=-1.713763D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.611722 2.064576 -0.994926 2 6 0 -0.739647 1.130611 -0.182291 3 6 0 0.413351 3.358267 -0.884063 4 6 0 -1.017360 3.210928 -1.357958 5 6 0 0.553029 0.820080 -0.985925 6 1 0 1.215242 0.113990 -0.451177 7 6 0 1.243595 2.153211 -1.404782 8 1 0 2.307903 2.224943 -1.112844 9 1 0 0.867683 4.312093 -1.214698 10 1 0 -1.264418 0.192628 0.082817 11 6 0 0.401979 3.233427 0.665418 12 1 0 1.429506 3.285689 1.062091 13 1 0 -0.138331 4.095187 1.095900 14 6 0 -0.281324 1.910071 1.081999 15 1 0 0.400586 1.290756 1.688206 16 1 0 -1.158704 2.116713 1.720172 17 8 0 0.259074 0.146078 -2.228784 18 8 0 1.281815 2.115474 -2.847881 19 6 0 0.384943 1.088462 -3.310466 20 1 0 0.883597 0.568757 -4.139589 21 1 0 -0.597233 1.526943 -3.536794 22 1 0 -1.461680 4.006553 -1.934264 23 1 0 -2.620674 1.765553 -1.229839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514325 0.000000 3 C 2.405587 2.604677 0.000000 4 C 1.341336 2.405626 1.514338 0.000000 5 C 2.496998 1.553470 2.544068 2.884560 0.000000 6 H 3.477381 2.219777 3.369830 3.924002 1.105913 7 C 2.885944 2.544297 1.553260 2.496573 1.558705 8 H 3.924675 3.369132 2.219480 3.477013 2.251517 9 H 3.353667 3.710958 1.107033 2.187802 3.513617 10 H 2.187770 1.107013 3.710934 3.353655 2.199776 11 C 2.859712 2.538457 1.554543 2.471656 2.928139 12 H 3.869303 3.301224 2.196668 3.442292 3.322922 13 H 3.265857 3.283910 2.183496 2.752458 3.941865 14 C 2.471326 1.554365 2.538749 2.861358 2.482043 15 H 3.442002 2.196483 3.300202 3.869980 2.719513 16 H 2.753126 2.183431 3.285552 3.269888 3.454598 17 O 2.950070 2.480903 3.485719 3.432336 1.444087 18 O 3.436363 3.487354 2.480998 2.950610 2.382448 19 C 3.209547 3.324449 3.322688 3.206806 2.346013 20 H 4.284040 4.314025 4.312882 4.281610 3.180886 21 H 2.789144 3.380836 3.378167 2.785612 2.886121 22 H 2.162440 3.444095 2.244758 1.078225 3.887418 23 H 1.078231 2.244720 3.444068 2.162438 3.320513 6 7 8 9 10 6 H 0.000000 7 C 2.251353 0.000000 8 H 2.467353 1.105949 0.000000 9 H 4.281102 2.199594 2.537874 0.000000 10 H 2.537725 3.513824 4.280348 4.816575 0.000000 11 C 3.411609 2.482119 2.794960 2.217034 3.516072 12 H 3.520734 2.720760 2.574316 2.559867 4.217017 13 H 4.480573 3.454621 3.789515 2.529423 4.186212 14 C 2.795756 2.927214 3.408897 3.516354 2.216856 15 H 2.573985 3.319800 3.515173 4.215865 2.560351 16 H 3.789628 3.941790 4.478287 4.188007 2.528678 17 O 2.018706 2.382612 3.124852 4.330642 2.768879 18 O 3.123230 1.444098 2.018711 2.768380 4.332393 19 C 3.132815 2.345763 3.133513 3.875187 3.877793 20 H 3.731111 3.181078 3.732664 4.750559 4.752279 21 H 3.847407 2.885538 3.847408 3.910903 3.914985 22 H 4.951516 3.321708 4.249544 2.457044 4.318976 23 H 4.248321 3.887603 4.951322 4.318996 2.456947 11 12 13 14 15 11 C 0.000000 12 H 1.102675 0.000000 13 H 1.104481 1.764806 0.000000 14 C 1.546517 2.195373 2.189833 0.000000 15 H 2.195466 2.330334 2.916520 1.102742 0.000000 16 H 2.189814 2.915202 2.311976 1.104427 1.764826 17 O 4.234212 4.696480 5.177539 3.790117 4.083273 18 O 3.790410 4.084005 4.635676 4.234331 4.693912 19 C 4.517613 5.003816 5.360063 4.518043 5.002788 20 H 5.515480 5.893828 6.394560 5.515538 5.892179 21 H 4.644254 5.324528 5.316796 4.645410 5.324664 22 H 3.290790 4.225724 3.307719 3.858280 4.895496 23 H 3.857860 4.895683 4.122897 3.292118 4.227106 16 17 18 19 20 16 H 0.000000 17 O 4.635488 0.000000 18 O 5.179116 2.303867 0.000000 19 C 5.361667 1.440128 1.439832 0.000000 20 H 6.395621 2.054231 2.054123 1.098269 0.000000 21 H 5.319658 2.085891 2.086095 1.099163 1.863959 22 H 4.125311 4.236863 3.455090 3.717419 4.709802 23 H 3.311078 3.451599 4.239094 3.717686 4.709446 21 22 23 21 H 0.000000 22 H 3.076335 0.000000 23 H 3.077870 2.619458 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.601962 -0.672136 1.469233 2 6 0 0.724746 -1.302346 0.097760 3 6 0 0.722926 1.302329 0.100401 4 6 0 0.599099 0.669196 1.470448 5 6 0 -0.427589 -0.779077 -0.803120 6 1 0 -0.405596 -1.232862 -1.811405 7 6 0 -0.427835 0.779628 -0.802456 8 1 0 -0.404396 1.234491 -1.810263 9 1 0 0.705302 2.408231 0.147212 10 1 0 0.708451 -2.408340 0.142360 11 6 0 2.039839 0.774617 -0.535103 12 1 0 2.156719 1.168409 -1.558411 13 1 0 2.900760 1.156496 0.041840 14 6 0 2.040240 -0.771897 -0.537967 15 1 0 2.155391 -1.161920 -1.562985 16 1 0 2.902355 -1.155472 0.035957 17 8 0 -1.722132 -1.152213 -0.283202 18 8 0 -1.723425 1.151653 -0.284322 19 6 0 -2.324745 -0.000132 0.336100 20 1 0 -3.388145 -0.000951 0.061557 21 1 0 -2.104363 0.000146 1.412943 22 1 0 0.522935 1.307314 2.336227 23 1 0 0.523176 -1.312143 2.333390 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0267866 1.1691272 1.0617935 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0294442237 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\endo_pdt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000498 -0.000004 0.000003 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.114056078011 A.U. after 9 cycles NFock= 8 Conv=0.58D-08 -V/T= 0.9970 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 0.000082338 -0.000196454 -0.000327654 2 6 0.000102909 -0.000002759 0.000025746 3 6 0.000067291 -0.000062428 0.000006514 4 6 -0.000144975 0.000236621 0.000365535 5 6 -0.000125300 0.000016688 -0.000032491 6 1 0.000010402 -0.000031427 0.000069708 7 6 -0.000036445 0.000000037 -0.000050333 8 1 0.000042880 0.000011152 0.000023700 9 1 0.000025527 0.000046833 -0.000011036 10 1 -0.000021129 -0.000060290 0.000007176 11 6 -0.000038425 0.000042817 -0.000017855 12 1 0.000037137 0.000016821 -0.000006802 13 1 0.000000534 -0.000014301 -0.000003868 14 6 -0.000011209 0.000036257 0.000036097 15 1 -0.000004082 -0.000012312 0.000011600 16 1 -0.000007652 0.000010277 0.000005885 17 8 -0.000006507 0.000047531 -0.000067493 18 8 -0.000015764 0.000040630 -0.000014078 19 6 -0.000028992 -0.000121158 -0.000020822 20 1 -0.000032247 0.000036306 0.000022250 21 1 0.000079578 -0.000022379 -0.000003740 22 1 0.000041520 -0.000082292 -0.000103499 23 1 -0.000017391 0.000063829 0.000085459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000365535 RMS 0.000084601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106000 RMS 0.000025840 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 8 9 10 11 12 13 DE= 4.70D-08 DEPred=-1.71D-06 R=-2.74D-02 Trust test=-2.74D-02 RLast= 1.99D-02 DXMaxT set to 7.85D-01 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00387 0.00554 0.00598 0.00769 0.01388 Eigenvalues --- 0.01838 0.02110 0.02775 0.03176 0.03653 Eigenvalues --- 0.03856 0.04513 0.04752 0.04939 0.05031 Eigenvalues --- 0.05055 0.05168 0.05710 0.06598 0.07000 Eigenvalues --- 0.07442 0.07764 0.07941 0.07976 0.08221 Eigenvalues --- 0.08540 0.08983 0.09280 0.09865 0.10257 Eigenvalues --- 0.10970 0.11725 0.12337 0.15119 0.16000 Eigenvalues --- 0.16729 0.18428 0.20031 0.23216 0.24696 Eigenvalues --- 0.25863 0.26823 0.27523 0.27767 0.29058 Eigenvalues --- 0.30221 0.31125 0.31437 0.31467 0.31576 Eigenvalues --- 0.31581 0.31590 0.31708 0.31775 0.32497 Eigenvalues --- 0.36395 0.36513 0.37231 0.37345 0.37429 Eigenvalues --- 0.39040 0.43203 0.55930 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.35580224D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.47244 0.74660 -0.16968 -0.03587 -0.01348 Iteration 1 RMS(Cart)= 0.00070144 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86166 0.00002 0.00010 -0.00012 -0.00002 2.86164 R2 2.53476 0.00002 0.00011 -0.00011 0.00000 2.53476 R3 2.03756 -0.00002 -0.00004 -0.00004 -0.00008 2.03749 R4 2.93563 -0.00006 0.00009 -0.00041 -0.00032 2.93531 R5 2.09195 0.00006 0.00003 0.00014 0.00017 2.09212 R6 2.93732 0.00007 0.00001 0.00018 0.00020 2.93752 R7 2.86168 0.00001 0.00010 -0.00012 -0.00002 2.86166 R8 2.93524 0.00003 0.00016 -0.00010 0.00006 2.93529 R9 2.09199 0.00005 0.00005 0.00010 0.00015 2.09214 R10 2.93766 -0.00002 -0.00010 -0.00002 -0.00012 2.93754 R11 2.03755 -0.00002 -0.00005 -0.00002 -0.00007 2.03748 R12 2.08987 0.00006 0.00016 0.00000 0.00016 2.09004 R13 2.94553 0.00005 -0.00012 0.00031 0.00019 2.94571 R14 2.72893 0.00005 -0.00010 0.00006 -0.00004 2.72889 R15 2.08994 0.00005 0.00015 0.00000 0.00015 2.09009 R16 2.72895 0.00003 0.00002 -0.00024 -0.00023 2.72872 R17 2.08375 0.00003 -0.00003 0.00008 0.00005 2.08380 R18 2.08717 -0.00001 0.00001 -0.00003 -0.00002 2.08715 R19 2.92249 0.00004 0.00002 0.00010 0.00012 2.92261 R20 2.08388 0.00001 -0.00001 0.00002 0.00001 2.08389 R21 2.08706 0.00001 0.00002 0.00000 0.00002 2.08708 R22 2.72145 -0.00005 0.00005 -0.00033 -0.00028 2.72117 R23 2.72089 0.00004 -0.00017 0.00049 0.00032 2.72121 R24 2.07543 -0.00005 -0.00002 -0.00010 -0.00012 2.07531 R25 2.07712 -0.00008 -0.00008 -0.00008 -0.00017 2.07695 A1 2.00111 0.00000 -0.00003 0.00004 0.00001 2.00112 A2 2.07688 0.00001 0.00008 0.00008 0.00015 2.07703 A3 2.20519 -0.00002 -0.00004 -0.00011 -0.00015 2.20504 A4 1.90168 -0.00001 -0.00036 -0.00004 -0.00039 1.90129 A5 1.95854 0.00001 0.00001 0.00003 0.00003 1.95857 A6 1.87236 -0.00001 0.00026 -0.00007 0.00018 1.87254 A7 1.92727 -0.00001 0.00001 -0.00007 -0.00006 1.92722 A8 1.85007 0.00002 0.00010 0.00008 0.00018 1.85025 A9 1.94968 0.00001 -0.00002 0.00007 0.00005 1.94973 A10 1.90139 0.00000 0.00042 -0.00030 0.00012 1.90151 A11 1.95855 0.00001 -0.00001 0.00008 0.00007 1.95862 A12 1.87255 -0.00002 -0.00045 0.00014 -0.00031 1.87224 A13 1.92726 0.00001 0.00000 -0.00009 -0.00009 1.92716 A14 1.85017 0.00002 0.00005 0.00013 0.00018 1.85036 A15 1.94969 -0.00001 0.00000 0.00004 0.00003 1.94972 A16 2.00105 0.00001 -0.00003 0.00007 0.00005 2.00109 A17 2.20520 -0.00002 -0.00003 -0.00013 -0.00017 2.20504 A18 2.07693 0.00001 0.00007 0.00006 0.00013 2.07706 A19 1.95601 -0.00003 0.00007 -0.00035 -0.00029 1.95572 A20 1.91422 0.00001 -0.00010 0.00006 -0.00005 1.91417 A21 1.94888 0.00002 -0.00030 0.00044 0.00014 1.94902 A22 1.99404 0.00001 0.00011 -0.00007 0.00004 1.99408 A23 1.81322 0.00001 0.00013 0.00007 0.00020 1.81341 A24 1.83185 -0.00002 0.00011 -0.00010 0.00000 1.83184 A25 1.91415 -0.00001 0.00014 -0.00008 0.00006 1.91421 A26 1.95582 -0.00002 -0.00021 -0.00013 -0.00034 1.95548 A27 1.94919 0.00004 0.00014 -0.00003 0.00011 1.94930 A28 1.99423 0.00001 0.00011 -0.00025 -0.00014 1.99409 A29 1.83166 -0.00002 0.00003 0.00008 0.00011 1.83176 A30 1.81318 0.00000 -0.00020 0.00045 0.00025 1.81342 A31 1.92617 -0.00001 0.00010 -0.00008 0.00003 1.92620 A32 1.90648 0.00000 -0.00010 0.00007 -0.00002 1.90645 A33 1.91818 0.00000 -0.00012 0.00001 -0.00011 1.91807 A34 1.85320 0.00000 0.00002 0.00004 0.00007 1.85327 A35 1.93411 0.00001 0.00015 0.00002 0.00017 1.93429 A36 1.92465 0.00000 -0.00006 -0.00007 -0.00013 1.92453 A37 1.91802 -0.00001 0.00014 -0.00003 0.00011 1.91812 A38 1.92606 -0.00001 -0.00013 0.00009 -0.00005 1.92602 A39 1.90665 0.00001 0.00010 -0.00008 0.00002 1.90667 A40 1.93417 0.00001 -0.00008 0.00010 0.00003 1.93420 A41 1.92468 0.00000 0.00000 -0.00011 -0.00011 1.92458 A42 1.85322 0.00000 -0.00003 0.00003 0.00000 1.85321 A43 1.89994 0.00003 0.00034 -0.00012 0.00021 1.90014 A44 1.89991 0.00002 0.00031 -0.00009 0.00021 1.90012 A45 1.85447 0.00000 0.00019 0.00004 0.00022 1.85470 A46 1.87241 0.00003 0.00021 0.00002 0.00023 1.87264 A47 1.91517 0.00001 -0.00016 0.00028 0.00012 1.91529 A48 1.87261 0.00001 0.00001 -0.00003 -0.00002 1.87259 A49 1.91581 -0.00002 0.00001 -0.00033 -0.00032 1.91550 A50 2.02532 -0.00002 -0.00021 0.00003 -0.00019 2.02514 D1 -0.98748 -0.00006 -0.00172 -0.00027 -0.00199 -0.98947 D2 -3.12739 -0.00004 -0.00149 -0.00017 -0.00167 -3.12905 D3 1.00806 -0.00005 -0.00165 -0.00023 -0.00187 1.00618 D4 2.15036 0.00001 0.00100 0.00083 0.00182 2.15218 D5 0.01046 0.00003 0.00123 0.00092 0.00214 0.01260 D6 -2.13729 0.00002 0.00107 0.00087 0.00194 -2.13535 D7 -0.00272 0.00007 0.00230 0.00040 0.00270 -0.00003 D8 -3.13948 -0.00003 -0.00257 0.00021 -0.00235 3.14135 D9 -3.14024 -0.00001 -0.00065 -0.00079 -0.00144 3.14150 D10 0.00619 -0.00011 -0.00552 -0.00097 -0.00649 -0.00031 D11 -3.11017 0.00000 0.00040 -0.00083 -0.00043 -3.11060 D12 0.93898 0.00000 0.00029 -0.00052 -0.00023 0.93876 D13 -1.08403 0.00000 0.00041 -0.00069 -0.00028 -1.08431 D14 -0.95158 -0.00001 0.00018 -0.00087 -0.00069 -0.95226 D15 3.09758 0.00000 0.00007 -0.00055 -0.00049 3.09709 D16 1.07456 0.00000 0.00018 -0.00072 -0.00054 1.07402 D17 1.16302 0.00001 0.00022 -0.00077 -0.00055 1.16247 D18 -1.07101 0.00001 0.00011 -0.00046 -0.00035 -1.07136 D19 -3.09403 0.00001 0.00022 -0.00062 -0.00040 -3.09442 D20 -0.95459 -0.00001 0.00009 -0.00044 -0.00035 -0.95494 D21 -3.09277 0.00000 0.00018 -0.00061 -0.00043 -3.09319 D22 1.15918 0.00000 0.00024 -0.00064 -0.00040 1.15877 D23 1.07532 -0.00001 -0.00014 -0.00048 -0.00063 1.07469 D24 -1.06287 -0.00001 -0.00005 -0.00065 -0.00070 -1.06356 D25 -3.09411 -0.00001 0.00000 -0.00068 -0.00068 -3.09479 D26 -3.10778 -0.00001 -0.00008 -0.00047 -0.00055 -3.10833 D27 1.03722 -0.00001 0.00001 -0.00063 -0.00062 1.03660 D28 -0.99402 0.00000 0.00007 -0.00067 -0.00060 -0.99463 D29 0.99115 -0.00006 -0.00177 -0.00006 -0.00183 0.98932 D30 -2.15490 0.00003 0.00271 0.00011 0.00283 -2.15207 D31 3.13083 -0.00005 -0.00148 -0.00033 -0.00182 3.12901 D32 -0.01522 0.00004 0.00300 -0.00016 0.00284 -0.01238 D33 -1.00447 -0.00007 -0.00180 -0.00014 -0.00194 -1.00641 D34 2.13266 0.00002 0.00268 0.00003 0.00271 2.13538 D35 -0.93766 0.00001 0.00028 -0.00062 -0.00035 -0.93800 D36 3.11143 0.00001 0.00019 -0.00014 0.00005 3.11149 D37 1.08527 0.00001 0.00048 -0.00060 -0.00011 1.08516 D38 -3.09605 0.00000 0.00001 -0.00046 -0.00045 -3.09650 D39 0.95304 0.00000 -0.00008 0.00003 -0.00005 0.95299 D40 -1.07312 0.00000 0.00022 -0.00043 -0.00022 -1.07334 D41 1.07247 -0.00001 -0.00002 -0.00053 -0.00055 1.07192 D42 -1.16162 0.00000 -0.00010 -0.00005 -0.00015 -1.16177 D43 3.09540 -0.00001 0.00019 -0.00050 -0.00032 3.09508 D44 3.09465 0.00002 0.00046 -0.00063 -0.00017 3.09448 D45 -1.15736 0.00001 0.00049 -0.00058 -0.00009 -1.15745 D46 0.95636 0.00001 0.00028 -0.00061 -0.00033 0.95603 D47 1.06494 0.00002 0.00017 -0.00042 -0.00025 1.06469 D48 3.09612 0.00001 0.00020 -0.00037 -0.00017 3.09595 D49 -1.07335 0.00001 -0.00001 -0.00040 -0.00041 -1.07376 D50 -1.03520 0.00000 0.00014 -0.00041 -0.00027 -1.03547 D51 0.99598 0.00000 0.00017 -0.00036 -0.00019 0.99579 D52 3.10970 0.00000 -0.00004 -0.00039 -0.00043 3.10927 D53 -0.00142 0.00001 0.00007 0.00085 0.00091 -0.00051 D54 2.21117 -0.00002 -0.00002 0.00042 0.00040 2.21156 D55 -2.09755 -0.00002 -0.00019 0.00088 0.00069 -2.09686 D56 -2.21416 0.00004 -0.00002 0.00133 0.00131 -2.21286 D57 -0.00158 0.00001 -0.00011 0.00090 0.00079 -0.00079 D58 1.97289 0.00001 -0.00028 0.00136 0.00109 1.97397 D59 2.09449 0.00003 -0.00029 0.00134 0.00105 2.09554 D60 -1.97611 0.00001 -0.00037 0.00091 0.00053 -1.97558 D61 -0.00165 0.00000 -0.00054 0.00137 0.00083 -0.00082 D62 1.81326 0.00002 0.00136 -0.00117 0.00019 1.81345 D63 -2.35846 0.00000 0.00135 -0.00132 0.00003 -2.35843 D64 -0.25946 0.00001 0.00158 -0.00141 0.00017 -0.25928 D65 -1.81045 -0.00002 -0.00092 -0.00088 -0.00180 -1.81225 D66 0.26224 -0.00002 -0.00066 -0.00095 -0.00161 0.26063 D67 2.36136 -0.00001 -0.00062 -0.00099 -0.00160 2.35976 D68 -0.00168 0.00001 0.00019 0.00077 0.00096 -0.00072 D69 2.13169 0.00000 0.00006 0.00093 0.00099 2.13269 D70 -2.10458 0.00000 -0.00002 0.00096 0.00094 -2.10364 D71 -2.13527 0.00002 0.00003 0.00086 0.00089 -2.13438 D72 -0.00189 0.00001 -0.00009 0.00101 0.00092 -0.00097 D73 2.04502 0.00001 -0.00018 0.00104 0.00087 2.04589 D74 2.10108 0.00001 -0.00005 0.00083 0.00078 2.10186 D75 -2.04873 0.00000 -0.00017 0.00098 0.00081 -2.04792 D76 -0.00182 0.00000 -0.00026 0.00101 0.00076 -0.00106 D77 0.42764 -0.00002 -0.00205 0.00088 -0.00117 0.42647 D78 2.42634 0.00000 -0.00186 0.00087 -0.00099 2.42536 D79 -1.64248 0.00000 -0.00209 0.00110 -0.00099 -1.64346 D80 -0.42879 0.00002 0.00168 0.00007 0.00175 -0.42705 D81 -2.42736 -0.00001 0.00135 0.00004 0.00139 -2.42597 D82 1.64090 0.00002 0.00161 0.00024 0.00185 1.64275 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.003481 0.001800 NO RMS Displacement 0.000701 0.001200 YES Predicted change in Energy=-1.316308D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.611412 2.064400 -0.995541 2 6 0 -0.739575 1.130599 -0.182477 3 6 0 0.413304 3.358602 -0.883589 4 6 0 -1.017734 3.211726 -1.356606 5 6 0 0.552983 0.820282 -0.986058 6 1 0 1.215369 0.114581 -0.450834 7 6 0 1.243140 2.153633 -1.405252 8 1 0 2.307624 2.225456 -1.113674 9 1 0 0.867699 4.312522 -1.214126 10 1 0 -1.264327 0.192448 0.082438 11 6 0 0.402423 3.233269 0.665790 12 1 0 1.430123 3.284966 1.062154 13 1 0 -0.137446 4.095075 1.096711 14 6 0 -0.281555 1.910082 1.082037 15 1 0 0.399813 1.290535 1.688624 16 1 0 -1.159166 2.117126 1.719776 17 8 0 0.259318 0.145873 -2.228740 18 8 0 1.280465 2.116209 -2.848262 19 6 0 0.385040 1.087662 -3.310764 20 1 0 0.884750 0.568199 -4.139322 21 1 0 -0.597263 1.525101 -3.538122 22 1 0 -1.461520 4.006414 -1.934544 23 1 0 -2.620842 1.766228 -1.229295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514317 0.000000 3 C 2.405611 2.604742 0.000000 4 C 1.341335 2.405627 1.514327 0.000000 5 C 2.496502 1.553301 2.544224 2.885041 0.000000 6 H 3.476952 2.219485 3.369608 3.924217 1.105999 7 C 2.885185 2.544196 1.553290 2.496693 1.558803 8 H 3.924123 3.369163 2.219326 3.477032 2.251570 9 H 3.353778 3.711100 1.107111 2.187901 3.513802 10 H 2.187855 1.107102 3.711089 3.353759 2.199653 11 C 2.860385 2.538688 1.554478 2.471314 2.928101 12 H 3.869732 3.301211 2.196648 3.442059 3.322532 13 H 3.267068 3.284356 2.183416 2.752086 3.941939 14 C 2.471571 1.554468 2.538647 2.860632 2.482163 15 H 3.442184 2.196544 3.300510 3.869605 2.720022 16 H 2.753226 2.183543 3.285032 3.268376 3.454677 17 O 2.949773 2.480860 3.486369 3.433793 1.444066 18 O 3.434852 3.486888 2.481017 2.950747 2.382532 19 C 3.209376 3.324572 3.324025 3.209074 2.346051 20 H 4.284017 4.314087 4.313746 4.283828 3.180675 21 H 2.789993 3.381751 3.380756 2.789357 2.886671 22 H 2.162316 3.444017 2.244801 1.078187 3.887066 23 H 1.078191 2.244776 3.444010 2.162320 3.320714 6 7 8 9 10 6 H 0.000000 7 C 2.251538 0.000000 8 H 2.467423 1.106030 0.000000 9 H 4.280911 2.199610 2.537581 0.000000 10 H 2.537585 3.513810 4.280496 4.816807 0.000000 11 C 3.410858 2.482264 2.794990 2.217059 3.516383 12 H 3.519460 2.720840 2.574257 2.560008 4.217058 13 H 4.479881 3.454712 3.789412 2.529341 4.186778 14 C 2.795407 2.927562 3.409466 3.516372 2.217049 15 H 2.573962 3.320876 3.516632 4.216312 2.560271 16 H 3.789480 3.941854 4.478707 4.187568 2.529095 17 O 2.018902 2.382675 3.124675 4.331343 2.768612 18 O 3.123846 1.443977 2.018857 2.768495 4.331954 19 C 3.132975 2.345976 3.133386 3.876671 3.877582 20 H 3.730954 3.180752 3.731704 4.751528 4.752155 21 H 3.847928 2.886394 3.847962 3.913667 3.915278 22 H 4.951111 3.320863 4.248775 2.457228 4.318963 23 H 4.248583 3.887339 4.951165 4.319000 2.457145 11 12 13 14 15 11 C 0.000000 12 H 1.102699 0.000000 13 H 1.104473 1.764863 0.000000 14 C 1.546581 2.195574 2.189789 0.000000 15 H 2.195545 2.330614 2.916240 1.102746 0.000000 16 H 2.189800 2.915602 2.311797 1.104437 1.764834 17 O 4.234477 4.696241 5.178054 3.790280 4.083593 18 O 3.790427 4.084084 4.635643 4.234341 4.694744 19 C 4.518507 5.004274 5.361283 4.518564 5.003524 20 H 5.515826 5.893523 6.395293 5.515751 5.892528 21 H 4.646513 5.326346 5.319574 4.646908 5.326168 22 H 3.291470 4.226380 3.309009 3.858327 4.895703 23 H 3.857938 4.895674 4.123237 3.291688 4.226688 16 17 18 19 20 16 H 0.000000 17 O 4.635593 0.000000 18 O 5.178684 2.304077 0.000000 19 C 5.361968 1.439981 1.440001 0.000000 20 H 6.395764 2.054226 2.054206 1.098208 0.000000 21 H 5.320876 2.085781 2.085947 1.099074 1.863723 22 H 4.124910 4.236934 3.453438 3.717913 4.710345 23 H 3.310082 3.452501 4.238364 3.718641 4.710913 21 22 23 21 H 0.000000 22 H 3.078200 0.000000 23 H 3.079561 2.619128 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600867 -0.671343 1.469474 2 6 0 0.724155 -1.302424 0.098455 3 6 0 0.723744 1.302317 0.099609 4 6 0 0.600636 0.669991 1.470081 5 6 0 -0.427779 -0.779248 -0.802699 6 1 0 -0.405249 -1.233317 -1.810939 7 6 0 -0.427737 0.779555 -0.802345 8 1 0 -0.404389 1.234106 -1.810384 9 1 0 0.706504 2.408332 0.145742 10 1 0 0.707333 -2.408474 0.143671 11 6 0 2.040188 0.773743 -0.535990 12 1 0 2.156746 1.166614 -1.559714 13 1 0 2.901434 1.155841 0.040306 14 6 0 2.040139 -0.772838 -0.537229 15 1 0 2.155687 -1.163999 -1.561773 16 1 0 2.901927 -1.155954 0.037508 17 8 0 -1.722558 -1.152035 -0.283178 18 8 0 -1.722868 1.152041 -0.283733 19 6 0 -2.325458 0.000059 0.335480 20 1 0 -3.388491 -0.000120 0.059760 21 1 0 -2.106501 0.000209 1.412523 22 1 0 0.522585 1.308482 2.335370 23 1 0 0.523299 -1.310646 2.334211 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0268888 1.1690092 1.0616076 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0216400525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\endo_pdt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000229 0.000011 0.000146 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.114057309015 A.U. after 9 cycles NFock= 8 Conv=0.48D-08 -V/T= 0.9970 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 -0.000051958 -0.000007256 0.000026642 2 6 0.000046462 -0.000016667 0.000015422 3 6 0.000032246 -0.000003379 0.000020879 4 6 0.000001744 0.000032054 -0.000034111 5 6 -0.000005559 0.000044910 -0.000019126 6 1 0.000008861 -0.000014741 0.000017963 7 6 -0.000027058 -0.000039538 0.000044626 8 1 0.000017784 -0.000001550 -0.000000525 9 1 0.000004751 0.000016623 -0.000000684 10 1 -0.000008899 -0.000016050 0.000011482 11 6 -0.000038955 -0.000003968 -0.000000700 12 1 0.000016234 0.000004134 -0.000003885 13 1 0.000006670 -0.000005202 0.000003238 14 6 0.000000158 0.000021538 -0.000000732 15 1 -0.000005301 -0.000007210 0.000002495 16 1 -0.000006101 0.000001394 -0.000005478 17 8 0.000009484 -0.000000114 -0.000026841 18 8 -0.000032184 -0.000010805 -0.000064072 19 6 0.000009598 -0.000000421 0.000005853 20 1 -0.000010391 0.000011086 0.000009529 21 1 0.000031475 -0.000004742 0.000001565 22 1 -0.000001355 0.000002713 0.000003826 23 1 0.000002293 -0.000002808 -0.000007365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064072 RMS 0.000020280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048919 RMS 0.000009141 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 8 9 10 11 12 13 14 DE= -1.23D-06 DEPred=-1.32D-06 R= 9.35D-01 TightC=F SS= 1.41D+00 RLast= 1.25D-02 DXNew= 1.3195D+00 3.7368D-02 Trust test= 9.35D-01 RLast= 1.25D-02 DXMaxT set to 7.85D-01 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00376 0.00582 0.00599 0.00769 0.01388 Eigenvalues --- 0.02094 0.02288 0.02777 0.03179 0.03638 Eigenvalues --- 0.03900 0.04511 0.04765 0.04942 0.05029 Eigenvalues --- 0.05056 0.05172 0.05714 0.06855 0.07033 Eigenvalues --- 0.07577 0.07822 0.07962 0.07977 0.08365 Eigenvalues --- 0.08550 0.08989 0.09374 0.09857 0.10245 Eigenvalues --- 0.10991 0.11719 0.12400 0.15164 0.16000 Eigenvalues --- 0.16738 0.18431 0.20266 0.23335 0.25095 Eigenvalues --- 0.25950 0.27034 0.27604 0.27953 0.29401 Eigenvalues --- 0.30606 0.31229 0.31444 0.31469 0.31579 Eigenvalues --- 0.31582 0.31589 0.31732 0.31808 0.32779 Eigenvalues --- 0.36538 0.37018 0.37234 0.37356 0.37538 Eigenvalues --- 0.39063 0.43137 0.56440 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.64836802D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96675 0.01380 0.00659 0.01646 -0.00360 Iteration 1 RMS(Cart)= 0.00021237 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86164 0.00003 0.00001 0.00006 0.00007 2.86172 R2 2.53476 0.00003 0.00001 0.00007 0.00007 2.53483 R3 2.03749 0.00000 -0.00001 0.00001 0.00000 2.03748 R4 2.93531 0.00002 0.00001 0.00000 0.00001 2.93533 R5 2.09212 0.00002 0.00001 0.00004 0.00006 2.09217 R6 2.93752 0.00000 -0.00001 0.00000 -0.00001 2.93751 R7 2.86166 0.00002 0.00001 0.00005 0.00006 2.86172 R8 2.93529 0.00002 -0.00001 0.00005 0.00004 2.93533 R9 2.09214 0.00002 0.00001 0.00003 0.00004 2.09218 R10 2.93754 0.00000 0.00000 -0.00002 -0.00002 2.93752 R11 2.03748 0.00000 -0.00001 0.00001 0.00000 2.03748 R12 2.09004 0.00002 0.00003 0.00004 0.00007 2.09010 R13 2.94571 -0.00002 0.00000 -0.00006 -0.00007 2.94565 R14 2.72889 0.00002 -0.00001 0.00005 0.00004 2.72893 R15 2.09009 0.00002 0.00003 0.00001 0.00004 2.09014 R16 2.72872 0.00005 -0.00001 0.00009 0.00008 2.72880 R17 2.08380 0.00001 0.00000 0.00004 0.00003 2.08383 R18 2.08715 -0.00001 0.00000 -0.00003 -0.00003 2.08712 R19 2.92261 0.00000 0.00001 -0.00005 -0.00004 2.92257 R20 2.08389 0.00000 0.00000 -0.00001 -0.00001 2.08388 R21 2.08708 0.00000 0.00000 0.00000 0.00000 2.08708 R22 2.72117 -0.00001 -0.00001 -0.00004 -0.00005 2.72112 R23 2.72121 -0.00003 0.00001 -0.00014 -0.00013 2.72108 R24 2.07531 -0.00002 -0.00001 -0.00002 -0.00003 2.07528 R25 2.07695 -0.00003 -0.00002 -0.00004 -0.00006 2.07689 A1 2.00112 -0.00001 0.00000 -0.00002 -0.00002 2.00110 A2 2.07703 0.00000 0.00002 0.00001 0.00002 2.07705 A3 2.20504 0.00000 -0.00002 0.00002 0.00000 2.20504 A4 1.90129 0.00000 -0.00001 0.00005 0.00004 1.90133 A5 1.95857 0.00000 0.00000 0.00002 0.00002 1.95860 A6 1.87254 -0.00001 -0.00001 -0.00012 -0.00013 1.87241 A7 1.92722 0.00000 0.00000 0.00004 0.00003 1.92725 A8 1.85025 0.00000 0.00002 0.00006 0.00008 1.85033 A9 1.94973 0.00000 0.00000 -0.00005 -0.00005 1.94968 A10 1.90151 0.00000 0.00000 -0.00005 -0.00005 1.90146 A11 1.95862 0.00000 0.00000 0.00000 0.00001 1.95862 A12 1.87224 0.00000 -0.00001 0.00000 -0.00001 1.87223 A13 1.92716 0.00000 -0.00001 0.00004 0.00004 1.92720 A14 1.85036 0.00000 0.00002 0.00003 0.00005 1.85041 A15 1.94972 0.00000 0.00000 -0.00003 -0.00003 1.94969 A16 2.00109 -0.00001 0.00000 -0.00001 -0.00001 2.00108 A17 2.20504 0.00000 -0.00001 0.00002 0.00000 2.20504 A18 2.07706 0.00000 0.00002 -0.00001 0.00001 2.07707 A19 1.95572 -0.00001 -0.00003 -0.00004 -0.00007 1.95565 A20 1.91417 0.00000 0.00000 0.00003 0.00003 1.91420 A21 1.94902 0.00001 -0.00001 0.00011 0.00010 1.94912 A22 1.99408 0.00000 0.00000 0.00000 0.00000 1.99408 A23 1.81341 0.00000 0.00002 -0.00003 -0.00001 1.81340 A24 1.83184 -0.00001 0.00002 -0.00006 -0.00004 1.83181 A25 1.91421 0.00001 0.00000 0.00000 0.00000 1.91421 A26 1.95548 0.00000 -0.00003 0.00005 0.00002 1.95549 A27 1.94930 0.00000 0.00001 -0.00005 -0.00003 1.94927 A28 1.99409 0.00000 0.00003 -0.00005 -0.00003 1.99406 A29 1.83176 0.00000 0.00000 0.00004 0.00004 1.83180 A30 1.81342 0.00000 0.00000 0.00001 0.00000 1.81343 A31 1.92620 -0.00001 0.00000 -0.00007 -0.00007 1.92612 A32 1.90645 0.00000 0.00000 0.00004 0.00004 1.90649 A33 1.91807 0.00000 0.00000 0.00003 0.00003 1.91810 A34 1.85327 0.00000 0.00000 -0.00001 -0.00001 1.85326 A35 1.93429 0.00000 0.00001 0.00002 0.00003 1.93432 A36 1.92453 0.00000 -0.00001 0.00000 -0.00001 1.92451 A37 1.91812 0.00000 0.00000 0.00000 0.00000 1.91813 A38 1.92602 -0.00001 0.00000 -0.00001 -0.00001 1.92600 A39 1.90667 0.00000 0.00000 -0.00006 -0.00005 1.90662 A40 1.93420 0.00000 0.00001 0.00006 0.00007 1.93426 A41 1.92458 0.00000 -0.00001 -0.00001 -0.00002 1.92456 A42 1.85321 0.00000 0.00000 0.00001 0.00002 1.85323 A43 1.90014 0.00001 0.00004 0.00000 0.00004 1.90018 A44 1.90012 0.00000 0.00003 0.00002 0.00005 1.90018 A45 1.85470 0.00000 0.00002 0.00004 0.00007 1.85476 A46 1.87264 0.00000 0.00003 0.00000 0.00003 1.87267 A47 1.91529 0.00001 -0.00001 0.00006 0.00005 1.91533 A48 1.87259 0.00000 0.00000 0.00001 0.00001 1.87260 A49 1.91550 -0.00001 0.00000 -0.00011 -0.00012 1.91538 A50 2.02514 0.00000 -0.00004 0.00001 -0.00003 2.02510 D1 -0.98947 0.00001 0.00004 -0.00002 0.00001 -0.98946 D2 -3.12905 0.00000 0.00005 -0.00012 -0.00007 -3.12912 D3 1.00618 0.00001 0.00005 0.00001 0.00006 1.00625 D4 2.15218 0.00000 -0.00016 0.00007 -0.00008 2.15209 D5 0.01260 -0.00001 -0.00015 -0.00002 -0.00017 0.01243 D6 -2.13535 0.00000 -0.00014 0.00011 -0.00003 -2.13538 D7 -0.00003 -0.00001 -0.00006 0.00011 0.00005 0.00002 D8 3.14135 0.00000 -0.00006 0.00026 0.00020 3.14155 D9 3.14150 0.00000 0.00015 0.00001 0.00016 -3.14153 D10 -0.00031 0.00001 0.00015 0.00016 0.00031 0.00000 D11 -3.11060 0.00000 0.00002 -0.00022 -0.00020 -3.11080 D12 0.93876 0.00000 0.00003 -0.00020 -0.00016 0.93859 D13 -1.08431 0.00000 0.00002 -0.00021 -0.00019 -1.08450 D14 -0.95226 0.00000 0.00002 -0.00014 -0.00012 -0.95239 D15 3.09709 0.00000 0.00003 -0.00012 -0.00009 3.09700 D16 1.07402 0.00000 0.00001 -0.00013 -0.00012 1.07390 D17 1.16247 0.00000 0.00003 -0.00014 -0.00011 1.16236 D18 -1.07136 0.00001 0.00004 -0.00012 -0.00008 -1.07143 D19 -3.09442 0.00001 0.00002 -0.00013 -0.00011 -3.09453 D20 -0.95494 -0.00001 0.00002 -0.00031 -0.00029 -0.95522 D21 -3.09319 -0.00001 0.00001 -0.00037 -0.00036 -3.09355 D22 1.15877 -0.00001 0.00001 -0.00035 -0.00034 1.15843 D23 1.07469 -0.00001 0.00001 -0.00028 -0.00026 1.07443 D24 -1.06356 -0.00001 0.00000 -0.00034 -0.00034 -1.06390 D25 -3.09479 0.00000 0.00000 -0.00032 -0.00032 -3.09510 D26 -3.10833 0.00000 0.00002 -0.00022 -0.00019 -3.10853 D27 1.03660 0.00000 0.00001 -0.00028 -0.00027 1.03633 D28 -0.99463 0.00000 0.00001 -0.00026 -0.00025 -0.99487 D29 0.98932 0.00000 0.00005 -0.00004 0.00000 0.98933 D30 -2.15207 0.00000 0.00004 -0.00018 -0.00013 -2.15221 D31 3.12901 0.00000 0.00004 -0.00002 0.00002 3.12903 D32 -0.01238 0.00000 0.00003 -0.00015 -0.00012 -0.01250 D33 -1.00641 0.00000 0.00003 -0.00005 -0.00002 -1.00644 D34 2.13538 0.00000 0.00003 -0.00019 -0.00016 2.13522 D35 -0.93800 0.00000 0.00002 -0.00022 -0.00019 -0.93820 D36 3.11149 0.00000 0.00002 -0.00018 -0.00017 3.11132 D37 1.08516 0.00000 0.00003 -0.00020 -0.00016 1.08499 D38 -3.09650 0.00000 0.00003 -0.00022 -0.00019 -3.09669 D39 0.95299 0.00000 0.00002 -0.00019 -0.00016 0.95283 D40 -1.07334 0.00000 0.00004 -0.00020 -0.00016 -1.07350 D41 1.07192 -0.00001 0.00002 -0.00022 -0.00021 1.07171 D42 -1.16177 0.00000 0.00001 -0.00019 -0.00018 -1.16195 D43 3.09508 0.00000 0.00003 -0.00020 -0.00018 3.09490 D44 3.09448 0.00001 0.00006 -0.00022 -0.00016 3.09431 D45 -1.15745 0.00000 0.00005 -0.00025 -0.00020 -1.15764 D46 0.95603 0.00001 0.00004 -0.00021 -0.00017 0.95585 D47 1.06469 0.00001 0.00006 -0.00018 -0.00012 1.06457 D48 3.09595 0.00000 0.00005 -0.00021 -0.00016 3.09580 D49 -1.07376 0.00001 0.00004 -0.00017 -0.00013 -1.07389 D50 -1.03547 0.00000 0.00005 -0.00023 -0.00018 -1.03565 D51 0.99579 0.00000 0.00005 -0.00026 -0.00022 0.99558 D52 3.10927 0.00000 0.00003 -0.00022 -0.00019 3.10907 D53 -0.00051 0.00000 -0.00005 0.00030 0.00024 -0.00026 D54 2.21156 0.00000 -0.00008 0.00032 0.00025 2.21181 D55 -2.09686 -0.00001 -0.00007 0.00033 0.00026 -2.09660 D56 -2.21286 0.00001 -0.00002 0.00034 0.00032 -2.21254 D57 -0.00079 0.00000 -0.00004 0.00036 0.00032 -0.00047 D58 1.97397 0.00000 -0.00004 0.00037 0.00033 1.97431 D59 2.09554 0.00001 -0.00005 0.00041 0.00035 2.09589 D60 -1.97558 0.00001 -0.00008 0.00043 0.00036 -1.97522 D61 -0.00082 0.00000 -0.00007 0.00044 0.00037 -0.00045 D62 1.81345 0.00001 0.00020 -0.00025 -0.00004 1.81341 D63 -2.35843 0.00000 0.00017 -0.00026 -0.00009 -2.35851 D64 -0.25928 0.00000 0.00019 -0.00030 -0.00011 -0.25939 D65 -1.81225 -0.00001 -0.00009 -0.00042 -0.00051 -1.81275 D66 0.26063 0.00000 -0.00008 -0.00041 -0.00050 0.26014 D67 2.35976 -0.00001 -0.00006 -0.00045 -0.00051 2.35925 D68 -0.00072 0.00000 -0.00005 0.00036 0.00031 -0.00041 D69 2.13269 0.00000 -0.00005 0.00039 0.00034 2.13303 D70 -2.10364 0.00000 -0.00005 0.00044 0.00039 -2.10325 D71 -2.13438 0.00001 -0.00006 0.00043 0.00036 -2.13401 D72 -0.00097 0.00000 -0.00006 0.00045 0.00039 -0.00058 D73 2.04589 0.00001 -0.00006 0.00050 0.00044 2.04633 D74 2.10186 0.00001 -0.00006 0.00043 0.00037 2.10222 D75 -2.04792 0.00000 -0.00006 0.00046 0.00040 -2.04752 D76 -0.00106 0.00001 -0.00006 0.00050 0.00044 -0.00062 D77 0.42647 0.00000 -0.00025 0.00007 -0.00018 0.42629 D78 2.42536 0.00000 -0.00022 0.00010 -0.00012 2.42523 D79 -1.64346 0.00001 -0.00026 0.00015 -0.00010 -1.64357 D80 -0.42705 0.00000 0.00021 0.00024 0.00044 -0.42660 D81 -2.42597 0.00000 0.00015 0.00022 0.00037 -2.42560 D82 1.64275 0.00001 0.00020 0.00028 0.00048 1.64322 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000952 0.001800 YES RMS Displacement 0.000212 0.001200 YES Predicted change in Energy=-3.833755D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5143 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3413 -DE/DX = 0.0 ! ! R3 R(1,23) 1.0782 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5533 -DE/DX = 0.0 ! ! R5 R(2,10) 1.1071 -DE/DX = 0.0 ! ! R6 R(2,14) 1.5545 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5143 -DE/DX = 0.0 ! ! R8 R(3,7) 1.5533 -DE/DX = 0.0 ! ! R9 R(3,9) 1.1071 -DE/DX = 0.0 ! ! R10 R(3,11) 1.5545 -DE/DX = 0.0 ! ! R11 R(4,22) 1.0782 -DE/DX = 0.0 ! ! R12 R(5,6) 1.106 -DE/DX = 0.0 ! ! R13 R(5,7) 1.5588 -DE/DX = 0.0 ! ! R14 R(5,17) 1.4441 -DE/DX = 0.0 ! ! R15 R(7,8) 1.106 -DE/DX = 0.0 ! ! R16 R(7,18) 1.444 -DE/DX = 0.0 ! ! R17 R(11,12) 1.1027 -DE/DX = 0.0 ! ! R18 R(11,13) 1.1045 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5466 -DE/DX = 0.0 ! ! R20 R(14,15) 1.1027 -DE/DX = 0.0 ! ! R21 R(14,16) 1.1044 -DE/DX = 0.0 ! ! R22 R(17,19) 1.44 -DE/DX = 0.0 ! ! R23 R(18,19) 1.44 -DE/DX = 0.0 ! ! R24 R(19,20) 1.0982 -DE/DX = 0.0 ! ! R25 R(19,21) 1.0991 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.6559 -DE/DX = 0.0 ! ! A2 A(2,1,23) 119.0049 -DE/DX = 0.0 ! ! A3 A(4,1,23) 126.3392 -DE/DX = 0.0 ! ! A4 A(1,2,5) 108.936 -DE/DX = 0.0 ! ! A5 A(1,2,10) 112.2181 -DE/DX = 0.0 ! ! A6 A(1,2,14) 107.2888 -DE/DX = 0.0 ! ! A7 A(5,2,10) 110.4214 -DE/DX = 0.0 ! ! A8 A(5,2,14) 106.0115 -DE/DX = 0.0 ! ! A9 A(10,2,14) 111.7112 -DE/DX = 0.0 ! ! A10 A(4,3,7) 108.9483 -DE/DX = 0.0 ! ! A11 A(4,3,9) 112.2205 -DE/DX = 0.0 ! ! A12 A(4,3,11) 107.2716 -DE/DX = 0.0 ! ! A13 A(7,3,9) 110.4183 -DE/DX = 0.0 ! ! A14 A(7,3,11) 106.0178 -DE/DX = 0.0 ! ! A15 A(9,3,11) 111.7108 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.6541 -DE/DX = 0.0 ! ! A17 A(1,4,22) 126.3392 -DE/DX = 0.0 ! ! A18 A(3,4,22) 119.0067 -DE/DX = 0.0 ! ! A19 A(2,5,6) 112.0545 -DE/DX = 0.0 ! ! A20 A(2,5,7) 109.6738 -DE/DX = 0.0 ! ! A21 A(2,5,17) 111.6706 -DE/DX = 0.0 ! ! A22 A(6,5,7) 114.2524 -DE/DX = 0.0 ! ! A23 A(6,5,17) 103.9009 -DE/DX = 0.0 ! ! A24 A(7,5,17) 104.957 -DE/DX = 0.0 ! ! A25 A(3,7,5) 109.6761 -DE/DX = 0.0 ! ! A26 A(3,7,8) 112.0406 -DE/DX = 0.0 ! ! A27 A(3,7,18) 111.6869 -DE/DX = 0.0 ! ! A28 A(5,7,8) 114.2531 -DE/DX = 0.0 ! ! A29 A(5,7,18) 104.9524 -DE/DX = 0.0 ! ! A30 A(8,7,18) 103.9016 -DE/DX = 0.0 ! ! A31 A(3,11,12) 110.363 -DE/DX = 0.0 ! ! A32 A(3,11,13) 109.2317 -DE/DX = 0.0 ! ! A33 A(3,11,14) 109.8972 -DE/DX = 0.0 ! ! A34 A(12,11,13) 106.1846 -DE/DX = 0.0 ! ! A35 A(12,11,14) 110.8266 -DE/DX = 0.0 ! ! A36 A(13,11,14) 110.2672 -DE/DX = 0.0 ! ! A37 A(2,14,11) 109.9004 -DE/DX = 0.0 ! ! A38 A(2,14,15) 110.3528 -DE/DX = 0.0 ! ! A39 A(2,14,16) 109.2443 -DE/DX = 0.0 ! ! A40 A(11,14,15) 110.8215 -DE/DX = 0.0 ! ! A41 A(11,14,16) 110.2701 -DE/DX = 0.0 ! ! A42 A(15,14,16) 106.1813 -DE/DX = 0.0 ! ! A43 A(5,17,19) 108.8702 -DE/DX = 0.0 ! ! A44 A(7,18,19) 108.869 -DE/DX = 0.0 ! ! A45 A(17,19,18) 106.2662 -DE/DX = 0.0 ! ! A46 A(17,19,20) 107.2943 -DE/DX = 0.0 ! ! A47 A(17,19,21) 109.7378 -DE/DX = 0.0 ! ! A48 A(18,19,20) 107.2915 -DE/DX = 0.0 ! ! A49 A(18,19,21) 109.7498 -DE/DX = 0.0 ! ! A50 A(20,19,21) 116.0317 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -56.6927 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -179.2815 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) 57.6501 -DE/DX = 0.0 ! ! D4 D(23,1,2,5) 123.3108 -DE/DX = 0.0 ! ! D5 D(23,1,2,10) 0.722 -DE/DX = 0.0 ! ! D6 D(23,1,2,14) -122.3465 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0014 -DE/DX = 0.0 ! ! D8 D(2,1,4,22) 179.9862 -DE/DX = 0.0 ! ! D9 D(23,1,4,3) -180.0052 -DE/DX = 0.0 ! ! D10 D(23,1,4,22) -0.0175 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) -178.2242 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) 53.7868 -DE/DX = 0.0 ! ! D13 D(1,2,5,17) -62.1264 -DE/DX = 0.0 ! ! D14 D(10,2,5,6) -54.5608 -DE/DX = 0.0 ! ! D15 D(10,2,5,7) 177.4502 -DE/DX = 0.0 ! ! D16 D(10,2,5,17) 61.5371 -DE/DX = 0.0 ! ! D17 D(14,2,5,6) 66.6047 -DE/DX = 0.0 ! ! D18 D(14,2,5,7) -61.3843 -DE/DX = 0.0 ! ! D19 D(14,2,5,17) -177.2975 -DE/DX = 0.0 ! ! D20 D(1,2,14,11) -54.7139 -DE/DX = 0.0 ! ! D21 D(1,2,14,15) -177.2269 -DE/DX = 0.0 ! ! D22 D(1,2,14,16) 66.3927 -DE/DX = 0.0 ! ! D23 D(5,2,14,11) 61.5753 -DE/DX = 0.0 ! ! D24 D(5,2,14,15) -60.9377 -DE/DX = 0.0 ! ! D25 D(5,2,14,16) -177.3182 -DE/DX = 0.0 ! ! D26 D(10,2,14,11) -178.0944 -DE/DX = 0.0 ! ! D27 D(10,2,14,15) 59.3926 -DE/DX = 0.0 ! ! D28 D(10,2,14,16) -56.9879 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 56.684 -DE/DX = 0.0 ! ! D30 D(7,3,4,22) -123.3047 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) 179.2791 -DE/DX = 0.0 ! ! D32 D(9,3,4,22) -0.7096 -DE/DX = 0.0 ! ! D33 D(11,3,4,1) -57.6633 -DE/DX = 0.0 ! ! D34 D(11,3,4,22) 122.348 -DE/DX = 0.0 ! ! D35 D(4,3,7,5) -53.7437 -DE/DX = 0.0 ! ! D36 D(4,3,7,8) 178.2752 -DE/DX = 0.0 ! ! D37 D(4,3,7,18) 62.1748 -DE/DX = 0.0 ! ! D38 D(9,3,7,5) -177.4164 -DE/DX = 0.0 ! ! D39 D(9,3,7,8) 54.6024 -DE/DX = 0.0 ! ! D40 D(9,3,7,18) -61.4979 -DE/DX = 0.0 ! ! D41 D(11,3,7,5) 61.4166 -DE/DX = 0.0 ! ! D42 D(11,3,7,8) -66.5646 -DE/DX = 0.0 ! ! D43 D(11,3,7,18) 177.3351 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 177.3004 -DE/DX = 0.0 ! ! D45 D(4,3,11,13) -66.3167 -DE/DX = 0.0 ! ! D46 D(4,3,11,14) 54.7763 -DE/DX = 0.0 ! ! D47 D(7,3,11,12) 61.0022 -DE/DX = 0.0 ! ! D48 D(7,3,11,13) 177.385 -DE/DX = 0.0 ! ! D49 D(7,3,11,14) -61.522 -DE/DX = 0.0 ! ! D50 D(9,3,11,12) -59.328 -DE/DX = 0.0 ! ! D51 D(9,3,11,13) 57.0548 -DE/DX = 0.0 ! ! D52 D(9,3,11,14) 178.1478 -DE/DX = 0.0 ! ! D53 D(2,5,7,3) -0.029 -DE/DX = 0.0 ! ! D54 D(2,5,7,8) 126.7133 -DE/DX = 0.0 ! ! D55 D(2,5,7,18) -120.1413 -DE/DX = 0.0 ! ! D56 D(6,5,7,3) -126.7873 -DE/DX = 0.0 ! ! D57 D(6,5,7,8) -0.0451 -DE/DX = 0.0 ! ! D58 D(6,5,7,18) 113.1003 -DE/DX = 0.0 ! ! D59 D(17,5,7,3) 120.0656 -DE/DX = 0.0 ! ! D60 D(17,5,7,8) -113.1922 -DE/DX = 0.0 ! ! D61 D(17,5,7,18) -0.0468 -DE/DX = 0.0 ! ! D62 D(2,5,17,19) 103.9029 -DE/DX = 0.0 ! ! D63 D(6,5,17,19) -135.1279 -DE/DX = 0.0 ! ! D64 D(7,5,17,19) -14.8559 -DE/DX = 0.0 ! ! D65 D(3,7,18,19) -103.8342 -DE/DX = 0.0 ! ! D66 D(5,7,18,19) 14.9332 -DE/DX = 0.0 ! ! D67 D(8,7,18,19) 135.2042 -DE/DX = 0.0 ! ! D68 D(3,11,14,2) -0.0414 -DE/DX = 0.0 ! ! D69 D(3,11,14,15) 122.1939 -DE/DX = 0.0 ! ! D70 D(3,11,14,16) -120.5298 -DE/DX = 0.0 ! ! D71 D(12,11,14,2) -122.2909 -DE/DX = 0.0 ! ! D72 D(12,11,14,15) -0.0556 -DE/DX = 0.0 ! ! D73 D(12,11,14,16) 117.2207 -DE/DX = 0.0 ! ! D74 D(13,11,14,2) 120.4275 -DE/DX = 0.0 ! ! D75 D(13,11,14,15) -117.3372 -DE/DX = 0.0 ! ! D76 D(13,11,14,16) -0.0609 -DE/DX = 0.0 ! ! D77 D(5,17,19,18) 24.4348 -DE/DX = 0.0 ! ! D78 D(5,17,19,20) 138.9627 -DE/DX = 0.0 ! ! D79 D(5,17,19,21) -94.1635 -DE/DX = 0.0 ! ! D80 D(7,18,19,17) -24.4679 -DE/DX = 0.0 ! ! D81 D(7,18,19,20) -138.9977 -DE/DX = 0.0 ! ! D82 D(7,18,19,21) 94.1225 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.611412 2.064400 -0.995541 2 6 0 -0.739575 1.130599 -0.182477 3 6 0 0.413304 3.358602 -0.883589 4 6 0 -1.017734 3.211726 -1.356606 5 6 0 0.552983 0.820282 -0.986058 6 1 0 1.215369 0.114581 -0.450834 7 6 0 1.243140 2.153633 -1.405252 8 1 0 2.307624 2.225456 -1.113674 9 1 0 0.867699 4.312522 -1.214126 10 1 0 -1.264327 0.192448 0.082438 11 6 0 0.402423 3.233269 0.665790 12 1 0 1.430123 3.284966 1.062154 13 1 0 -0.137446 4.095075 1.096711 14 6 0 -0.281555 1.910082 1.082037 15 1 0 0.399813 1.290535 1.688624 16 1 0 -1.159166 2.117126 1.719776 17 8 0 0.259318 0.145873 -2.228740 18 8 0 1.280465 2.116209 -2.848262 19 6 0 0.385040 1.087662 -3.310764 20 1 0 0.884750 0.568199 -4.139322 21 1 0 -0.597263 1.525101 -3.538122 22 1 0 -1.461520 4.006414 -1.934544 23 1 0 -2.620842 1.766228 -1.229295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514317 0.000000 3 C 2.405611 2.604742 0.000000 4 C 1.341335 2.405627 1.514327 0.000000 5 C 2.496502 1.553301 2.544224 2.885041 0.000000 6 H 3.476952 2.219485 3.369608 3.924217 1.105999 7 C 2.885185 2.544196 1.553290 2.496693 1.558803 8 H 3.924123 3.369163 2.219326 3.477032 2.251570 9 H 3.353778 3.711100 1.107111 2.187901 3.513802 10 H 2.187855 1.107102 3.711089 3.353759 2.199653 11 C 2.860385 2.538688 1.554478 2.471314 2.928101 12 H 3.869732 3.301211 2.196648 3.442059 3.322532 13 H 3.267068 3.284356 2.183416 2.752086 3.941939 14 C 2.471571 1.554468 2.538647 2.860632 2.482163 15 H 3.442184 2.196544 3.300510 3.869605 2.720022 16 H 2.753226 2.183543 3.285032 3.268376 3.454677 17 O 2.949773 2.480860 3.486369 3.433793 1.444066 18 O 3.434852 3.486888 2.481017 2.950747 2.382532 19 C 3.209376 3.324572 3.324025 3.209074 2.346051 20 H 4.284017 4.314087 4.313746 4.283828 3.180675 21 H 2.789993 3.381751 3.380756 2.789357 2.886671 22 H 2.162316 3.444017 2.244801 1.078187 3.887066 23 H 1.078191 2.244776 3.444010 2.162320 3.320714 6 7 8 9 10 6 H 0.000000 7 C 2.251538 0.000000 8 H 2.467423 1.106030 0.000000 9 H 4.280911 2.199610 2.537581 0.000000 10 H 2.537585 3.513810 4.280496 4.816807 0.000000 11 C 3.410858 2.482264 2.794990 2.217059 3.516383 12 H 3.519460 2.720840 2.574257 2.560008 4.217058 13 H 4.479881 3.454712 3.789412 2.529341 4.186778 14 C 2.795407 2.927562 3.409466 3.516372 2.217049 15 H 2.573962 3.320876 3.516632 4.216312 2.560271 16 H 3.789480 3.941854 4.478707 4.187568 2.529095 17 O 2.018902 2.382675 3.124675 4.331343 2.768612 18 O 3.123846 1.443977 2.018857 2.768495 4.331954 19 C 3.132975 2.345976 3.133386 3.876671 3.877582 20 H 3.730954 3.180752 3.731704 4.751528 4.752155 21 H 3.847928 2.886394 3.847962 3.913667 3.915278 22 H 4.951111 3.320863 4.248775 2.457228 4.318963 23 H 4.248583 3.887339 4.951165 4.319000 2.457145 11 12 13 14 15 11 C 0.000000 12 H 1.102699 0.000000 13 H 1.104473 1.764863 0.000000 14 C 1.546581 2.195574 2.189789 0.000000 15 H 2.195545 2.330614 2.916240 1.102746 0.000000 16 H 2.189800 2.915602 2.311797 1.104437 1.764834 17 O 4.234477 4.696241 5.178054 3.790280 4.083593 18 O 3.790427 4.084084 4.635643 4.234341 4.694744 19 C 4.518507 5.004274 5.361283 4.518564 5.003524 20 H 5.515826 5.893523 6.395293 5.515751 5.892528 21 H 4.646513 5.326346 5.319574 4.646908 5.326168 22 H 3.291470 4.226380 3.309009 3.858327 4.895703 23 H 3.857938 4.895674 4.123237 3.291688 4.226688 16 17 18 19 20 16 H 0.000000 17 O 4.635593 0.000000 18 O 5.178684 2.304077 0.000000 19 C 5.361968 1.439981 1.440001 0.000000 20 H 6.395764 2.054226 2.054206 1.098208 0.000000 21 H 5.320876 2.085781 2.085947 1.099074 1.863723 22 H 4.124910 4.236934 3.453438 3.717913 4.710345 23 H 3.310082 3.452501 4.238364 3.718641 4.710913 21 22 23 21 H 0.000000 22 H 3.078200 0.000000 23 H 3.079561 2.619128 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600867 -0.671343 1.469474 2 6 0 0.724155 -1.302424 0.098455 3 6 0 0.723744 1.302317 0.099609 4 6 0 0.600636 0.669991 1.470081 5 6 0 -0.427779 -0.779248 -0.802699 6 1 0 -0.405249 -1.233317 -1.810939 7 6 0 -0.427737 0.779555 -0.802345 8 1 0 -0.404389 1.234106 -1.810384 9 1 0 0.706504 2.408332 0.145742 10 1 0 0.707333 -2.408474 0.143671 11 6 0 2.040188 0.773743 -0.535990 12 1 0 2.156746 1.166614 -1.559714 13 1 0 2.901434 1.155841 0.040306 14 6 0 2.040139 -0.772838 -0.537229 15 1 0 2.155687 -1.163999 -1.561773 16 1 0 2.901927 -1.155954 0.037508 17 8 0 -1.722558 -1.152035 -0.283178 18 8 0 -1.722868 1.152041 -0.283733 19 6 0 -2.325458 0.000059 0.335480 20 1 0 -3.388491 -0.000120 0.059760 21 1 0 -2.106501 0.000209 1.412523 22 1 0 0.522585 1.308482 2.335370 23 1 0 0.523299 -1.310646 2.334211 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0268888 1.1690092 1.0616076 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16106 -1.10572 -1.04412 -0.96525 -0.96062 Alpha occ. eigenvalues -- -0.95219 -0.85738 -0.80247 -0.77612 -0.76453 Alpha occ. eigenvalues -- -0.66413 -0.63923 -0.63776 -0.61712 -0.58689 Alpha occ. eigenvalues -- -0.55833 -0.53872 -0.51920 -0.51504 -0.50930 Alpha occ. eigenvalues -- -0.48823 -0.48548 -0.47210 -0.46956 -0.44221 Alpha occ. eigenvalues -- -0.41847 -0.41593 -0.38071 -0.37895 -0.35035 Alpha virt. eigenvalues -- 0.03700 0.06159 0.08179 0.11364 0.12284 Alpha virt. eigenvalues -- 0.12601 0.13297 0.13584 0.14172 0.14835 Alpha virt. eigenvalues -- 0.15501 0.16499 0.17155 0.19036 0.19120 Alpha virt. eigenvalues -- 0.19571 0.20029 0.20335 0.20882 0.20983 Alpha virt. eigenvalues -- 0.21280 0.22445 0.22495 0.22704 0.22744 Alpha virt. eigenvalues -- 0.23012 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16106 -1.10572 -1.04412 -0.96525 -0.96062 1 1 C 1S 0.18607 -0.23411 0.03722 0.40387 0.16822 2 1PX -0.00685 -0.02733 -0.00485 0.00422 0.01031 3 1PY 0.04462 -0.05464 -0.02884 0.13047 -0.12637 4 1PZ -0.07805 0.07967 -0.02213 0.03229 -0.07896 5 2 C 1S 0.23160 -0.27149 0.11095 0.00512 0.43039 6 1PX -0.03475 -0.05161 -0.04115 0.03742 0.01613 7 1PY 0.07906 -0.07886 -0.00672 0.02614 -0.02823 8 1PZ -0.01064 -0.00227 -0.01359 0.17148 -0.01640 9 3 C 1S 0.23163 -0.27143 -0.11103 0.00758 -0.43029 10 1PX -0.03473 -0.05168 0.04109 0.03751 -0.01624 11 1PY -0.07906 0.07885 -0.00672 -0.02612 -0.02842 12 1PZ -0.01071 -0.00223 0.01364 0.17138 0.01747 13 4 C 1S 0.18608 -0.23410 -0.03720 0.40482 -0.16544 14 1PX -0.00683 -0.02736 0.00482 0.00430 -0.01033 15 1PY -0.04455 0.05457 -0.02887 -0.12977 -0.12733 16 1PZ -0.07809 0.07971 0.02211 0.03171 0.07906 17 5 C 1S 0.33655 -0.04030 0.18846 -0.31562 0.17539 18 1PX -0.05538 -0.18216 -0.11506 0.00599 0.11455 19 1PY 0.06918 0.00219 -0.10428 -0.03573 -0.10021 20 1PZ 0.08042 -0.00016 0.06248 0.07123 0.02974 21 6 H 1S 0.10630 -0.02224 0.07512 -0.16521 0.08851 22 7 C 1S 0.33660 -0.04020 -0.18851 -0.31463 -0.17676 23 1PX -0.05545 -0.18225 0.11505 0.00658 -0.11454 24 1PY -0.06919 -0.00213 -0.10428 0.03626 -0.10004 25 1PZ 0.08037 -0.00017 -0.06238 0.07146 -0.02943 26 8 H 1S 0.10631 -0.02225 -0.07516 -0.16472 -0.08930 27 9 H 1S 0.07136 -0.08590 -0.05454 -0.00590 -0.20689 28 10 H 1S 0.07134 -0.08593 0.05450 -0.00707 0.20688 29 11 C 1S 0.15630 -0.28656 -0.03053 -0.07408 -0.22797 30 1PX -0.05714 0.06270 0.01679 0.01045 0.07491 31 1PY -0.02727 0.04728 -0.01892 0.00887 -0.13135 32 1PZ 0.02190 -0.03366 -0.00454 0.05673 -0.03217 33 12 H 1S 0.05795 -0.10702 -0.01547 -0.06124 -0.10954 34 13 H 1S 0.05383 -0.10962 -0.01242 -0.01198 -0.10548 35 14 C 1S 0.15631 -0.28656 0.03036 -0.07544 0.22675 36 1PX -0.05714 0.06270 -0.01677 0.01090 -0.07493 37 1PY 0.02724 -0.04723 -0.01896 -0.00817 -0.13163 38 1PZ 0.02195 -0.03375 0.00453 0.05652 0.03241 39 15 H 1S 0.05797 -0.10704 0.01540 -0.06191 0.10882 40 16 H 1S 0.05381 -0.10960 0.01236 -0.01265 0.10505 41 17 O 1S 0.35873 0.34579 0.60374 0.01722 -0.18705 42 1PX 0.08941 -0.01330 0.08235 -0.16404 0.08193 43 1PY 0.15997 0.13588 0.07765 0.05817 -0.04039 44 1PZ 0.00510 0.02182 0.00319 0.12182 -0.03339 45 18 O 1S 0.35886 0.34612 -0.60350 0.01640 0.18705 46 1PX 0.08951 -0.01317 -0.08248 -0.16365 -0.08255 47 1PY -0.15996 -0.13591 0.07745 -0.05799 -0.04058 48 1PZ 0.00522 0.02190 -0.00325 0.12165 0.03388 49 19 C 1S 0.25671 0.27661 0.00018 0.30585 0.00056 50 1PX 0.12942 0.08074 0.00006 -0.03009 -0.00009 51 1PY 0.00002 0.00005 -0.25066 -0.00027 0.12146 52 1PZ -0.08806 -0.09087 0.00001 0.02292 0.00004 53 20 H 1S 0.07024 0.09624 0.00007 0.14486 0.00027 54 21 H 1S 0.09365 0.08474 0.00007 0.14977 0.00029 55 22 H 1S 0.04950 -0.06543 -0.01751 0.16330 -0.08260 56 23 H 1S 0.04949 -0.06544 0.01752 0.16282 0.08372 6 7 8 9 10 O O O O O Eigenvalues -- -0.95219 -0.85738 -0.80247 -0.77612 -0.76453 1 1 C 1S -0.24445 -0.11394 -0.09923 -0.15109 0.31419 2 1PX 0.03840 -0.02952 -0.02630 0.01256 -0.01457 3 1PY -0.07650 -0.04381 0.07191 -0.18207 -0.22657 4 1PZ -0.01209 -0.05702 0.00621 -0.19081 -0.00008 5 2 C 1S -0.02837 0.08351 -0.05499 0.34759 0.09662 6 1PX 0.15380 -0.07563 -0.18660 -0.00994 -0.11891 7 1PY -0.01454 0.02058 0.00704 -0.12657 -0.00996 8 1PZ -0.07394 -0.07182 -0.09446 0.01812 0.23807 9 3 C 1S -0.02923 0.08355 0.05514 0.34748 -0.09695 10 1PX 0.15374 -0.07573 0.18656 -0.00996 0.11896 11 1PY 0.01459 -0.02055 0.00706 0.12655 -0.00986 12 1PZ -0.07383 -0.07180 0.09453 0.01792 -0.23806 13 4 C 1S -0.24475 -0.11387 0.09904 -0.15146 -0.31414 14 1PX 0.03836 -0.02956 0.02628 0.01251 0.01470 15 1PY 0.07629 0.04390 0.07207 0.18197 -0.22671 16 1PZ -0.01188 -0.05699 -0.00630 -0.19064 0.00001 17 5 C 1S -0.20314 0.18221 0.32937 -0.15506 -0.06297 18 1PX 0.01964 0.16867 -0.04333 0.08816 0.00283 19 1PY -0.02358 0.12970 -0.17183 -0.18275 0.03099 20 1PZ -0.01514 -0.03500 -0.03873 0.16137 0.07104 21 6 H 1S -0.07499 0.07423 0.20391 -0.11096 -0.07547 22 7 C 1S -0.20348 0.18227 -0.32931 -0.15482 0.06321 23 1PX 0.01943 0.16871 0.04334 0.08809 -0.00285 24 1PY 0.02340 -0.12965 -0.17185 0.18279 0.03082 25 1PZ -0.01514 -0.03489 0.03873 0.16138 -0.07123 26 8 H 1S -0.07516 0.07425 -0.20390 -0.11075 0.07564 27 9 H 1S -0.00832 0.02295 0.03014 0.22983 -0.05681 28 10 H 1S -0.00790 0.02293 -0.03005 0.22989 0.05658 29 11 C 1S 0.40897 -0.14015 0.21827 -0.11653 0.30455 30 1PX 0.06038 -0.08872 0.02111 -0.13978 0.04033 31 1PY -0.08180 0.03757 0.11855 0.11913 0.16059 32 1PZ -0.02963 -0.00900 0.02747 0.08487 -0.06050 33 12 H 1S 0.18866 -0.05702 0.10729 -0.08607 0.20885 34 13 H 1S 0.18751 -0.09839 0.13918 -0.06771 0.16876 35 14 C 1S 0.40947 -0.13997 -0.21832 -0.11674 -0.30444 36 1PX 0.06023 -0.08872 -0.02117 -0.13976 -0.04016 37 1PY 0.08156 -0.03765 0.11850 -0.11915 0.16068 38 1PZ -0.02944 -0.00904 -0.02722 0.08486 0.06070 39 15 H 1S 0.18887 -0.05687 -0.10730 -0.08622 -0.20876 40 16 H 1S 0.18778 -0.09830 -0.13920 -0.06784 -0.16874 41 17 O 1S 0.05877 -0.34459 -0.11160 0.14491 -0.01177 42 1PX -0.15427 -0.10677 0.28199 -0.02331 -0.02054 43 1PY 0.06581 0.14232 -0.06167 -0.10014 0.00772 44 1PZ 0.08265 0.10663 -0.17246 0.07475 0.04781 45 18 O 1S 0.05915 -0.34453 0.11156 0.14487 0.01150 46 1PX -0.15443 -0.10671 -0.28208 -0.02331 0.02058 47 1PY -0.06589 -0.14232 -0.06176 0.10016 0.00757 48 1PZ 0.08272 0.10666 0.17233 0.07469 -0.04784 49 19 C 1S 0.28416 0.44741 0.00001 -0.03724 0.00013 50 1PX -0.03492 -0.10192 -0.00006 0.00629 -0.00005 51 1PY 0.00011 0.00002 0.24424 -0.00001 -0.02794 52 1PZ -0.01614 0.10595 -0.00012 0.01429 0.00002 53 20 H 1S 0.14289 0.24075 0.00003 -0.02211 0.00009 54 21 H 1S 0.10608 0.24331 -0.00005 -0.01294 0.00005 55 22 H 1S -0.09740 -0.06195 0.06662 -0.09522 -0.22653 56 23 H 1S -0.09725 -0.06200 -0.06674 -0.09496 0.22656 11 12 13 14 15 O O O O O Eigenvalues -- -0.66413 -0.63923 -0.63776 -0.61712 -0.58689 1 1 C 1S -0.07324 0.19978 0.00280 0.00713 -0.01675 2 1PX -0.00755 0.00658 -0.10475 -0.07527 0.06485 3 1PY 0.09205 -0.13734 -0.10319 0.18964 0.05577 4 1PZ -0.23349 0.12348 0.13533 0.01708 -0.17512 5 2 C 1S -0.04091 -0.21665 -0.02402 -0.05337 -0.03381 6 1PX -0.03145 0.08890 -0.12662 -0.11483 0.03298 7 1PY 0.24823 0.06629 -0.15942 0.15800 0.06882 8 1PZ 0.05427 0.14636 0.00074 -0.17599 0.12160 9 3 C 1S -0.04078 0.21650 -0.02495 -0.05366 -0.03358 10 1PX -0.03154 -0.08968 -0.12631 -0.11445 0.03284 11 1PY -0.24824 0.06711 0.15912 -0.15790 -0.06888 12 1PZ 0.05393 -0.14667 0.00142 -0.17601 0.12147 13 4 C 1S -0.07340 -0.19964 0.00362 0.00741 -0.01689 14 1PX -0.00752 -0.00709 -0.10479 -0.07517 0.06487 15 1PY -0.09195 -0.13695 0.10359 -0.18948 -0.05569 16 1PZ -0.23364 -0.12264 0.13598 0.01717 -0.17534 17 5 C 1S -0.04149 -0.02179 0.01531 0.00265 0.04138 18 1PX -0.00664 -0.22793 -0.08802 0.19249 -0.12294 19 1PY 0.18484 0.01242 -0.09111 -0.14625 -0.12227 20 1PZ 0.26352 -0.04856 0.16921 0.03902 -0.08702 21 6 H 1S -0.22891 0.01105 -0.06572 0.02583 0.10668 22 7 C 1S -0.04138 0.02188 0.01517 0.00262 0.04136 23 1PX -0.00655 0.22785 -0.08905 0.19223 -0.12269 24 1PY -0.18491 0.01308 0.09097 0.14623 0.12231 25 1PZ 0.26342 0.04941 0.16909 0.03880 -0.08692 26 8 H 1S -0.22884 -0.01118 -0.06577 0.02608 0.10657 27 9 H 1S -0.17881 0.14093 0.09378 -0.13333 -0.05927 28 10 H 1S -0.17890 -0.14052 0.09435 -0.13319 -0.05939 29 11 C 1S 0.01377 -0.15157 0.03455 0.00504 0.00328 30 1PX -0.02142 -0.15503 0.17180 -0.14290 0.13490 31 1PY -0.13483 -0.07057 0.04527 -0.10891 -0.06591 32 1PZ 0.07884 0.01475 -0.11337 -0.21418 0.29093 33 12 H 1S -0.08000 -0.10860 0.10762 0.09873 -0.18854 34 13 H 1S -0.01131 -0.16087 0.07705 -0.17241 0.16057 35 14 C 1S 0.01392 0.15173 0.03389 0.00484 0.00346 36 1PX -0.02133 0.15557 0.17113 -0.14320 0.13522 37 1PY 0.13464 -0.07063 -0.04478 0.10936 0.06535 38 1PZ 0.07901 -0.01607 -0.11332 -0.21399 0.29091 39 15 H 1S -0.07989 0.10936 0.10702 0.09869 -0.18842 40 16 H 1S -0.01125 0.16090 0.07649 -0.17262 0.16068 41 17 O 1S -0.06733 0.03208 -0.10832 0.18582 0.02286 42 1PX 0.11201 0.21959 0.30318 -0.04246 0.13928 43 1PY 0.13058 -0.06790 -0.00901 -0.30319 -0.22007 44 1PZ 0.12732 -0.21952 0.15233 0.12317 -0.09112 45 18 O 1S -0.06737 -0.03230 -0.10827 0.18588 0.02282 46 1PX 0.11170 -0.21864 0.30402 -0.04263 0.13914 47 1PY -0.13065 -0.06763 0.00936 0.30330 0.22009 48 1PZ 0.12755 0.22015 0.15168 0.12282 -0.09086 49 19 C 1S -0.09220 0.00014 0.07593 0.00850 0.11297 50 1PX 0.25066 0.00024 0.19990 -0.09483 -0.24029 51 1PY 0.00020 0.25232 -0.00033 -0.00002 0.00014 52 1PZ 0.02370 0.00060 0.38570 0.23253 0.30616 53 20 H 1S -0.20537 -0.00020 -0.14641 0.03236 0.17314 54 21 H 1S -0.00963 0.00051 0.31002 0.14880 0.23335 55 22 H 1S -0.18884 -0.21533 0.11813 -0.05860 -0.12778 56 23 H 1S -0.18869 0.21604 0.11720 -0.05897 -0.12756 16 17 18 19 20 O O O O O Eigenvalues -- -0.55833 -0.53872 -0.51920 -0.51504 -0.50930 1 1 C 1S -0.12715 -0.02455 0.02774 -0.03570 0.00878 2 1PX 0.02337 0.11366 0.06818 0.03479 -0.08933 3 1PY 0.08181 -0.01284 0.36909 0.00110 0.19072 4 1PZ -0.15631 0.16398 -0.14640 0.06819 -0.06233 5 2 C 1S 0.12293 -0.00837 0.01296 0.01221 -0.01898 6 1PX 0.06376 0.23849 0.15574 0.17428 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0.04770 34 13 H 1S -0.00706 -0.01437 0.00084 0.06483 0.09053 35 14 C 1S 0.02635 0.02266 -0.00368 -0.03199 -0.06691 36 1PX 0.01874 0.00985 0.00204 0.08043 -0.06645 37 1PY -0.00754 -0.00601 0.03430 0.05932 0.01081 38 1PZ -0.05120 -0.01857 0.02558 0.09351 -0.00533 39 15 H 1S -0.05521 -0.03035 0.02626 0.12878 0.04655 40 16 H 1S -0.00708 -0.01442 -0.00068 -0.06488 0.09151 41 17 O 1S -0.01347 -0.00163 -0.01115 0.00228 -0.00221 42 1PX -0.05591 -0.09244 0.05439 -0.00124 -0.04746 43 1PY 0.02600 0.02135 -0.02903 -0.00388 0.02486 44 1PZ 0.08429 -0.02979 -0.07367 0.02192 0.01244 45 18 O 1S -0.01346 -0.00165 0.01113 -0.00227 -0.00222 46 1PX -0.05592 -0.09241 -0.05465 0.00141 -0.04743 47 1PY -0.02601 -0.02137 -0.02909 -0.00381 -0.02487 48 1PZ 0.08430 -0.02990 0.07353 -0.02195 0.01232 49 19 C 1S -0.29639 -0.07800 -0.00005 0.00011 -0.04880 50 1PX 0.00621 0.44598 0.00056 -0.00012 0.04689 51 1PY -0.00005 0.00018 -0.11309 0.01365 0.00007 52 1PZ -0.23162 0.46715 0.00065 -0.00013 0.07251 53 20 H 1S 0.14282 0.53929 0.00063 -0.00019 0.08161 54 21 H 1S 0.40637 -0.44065 -0.00061 0.00006 -0.04102 55 22 H 1S -0.07857 -0.04791 0.02907 -0.10690 0.16660 56 23 H 1S -0.07861 -0.04785 -0.02895 0.10647 0.16705 51 52 53 54 55 V V V V V Eigenvalues -- 0.21280 0.22445 0.22495 0.22704 0.22744 1 1 C 1S -0.13064 -0.03244 0.27481 -0.29340 -0.18684 2 1PX -0.00067 -0.01497 -0.01622 0.02020 -0.00992 3 1PY -0.04127 0.03092 0.26574 0.26102 -0.18004 4 1PZ 0.03960 -0.02185 0.07109 -0.18808 -0.07551 5 2 C 1S 0.08206 0.09272 0.14721 0.09357 -0.11582 6 1PX 0.02950 0.09114 0.03285 -0.02792 0.05143 7 1PY -0.02166 -0.08527 -0.22958 -0.11321 0.17981 8 1PZ 0.09741 -0.02196 -0.02165 0.11897 -0.01034 9 3 C 1S -0.08119 0.09239 -0.14758 0.09364 0.11552 10 1PX -0.02964 0.09096 -0.03307 -0.02810 -0.05153 11 1PY -0.02043 0.08477 -0.22996 0.11342 0.17948 12 1PZ -0.09760 -0.02173 0.02143 0.11904 0.01023 13 4 C 1S 0.13100 -0.03327 -0.27445 -0.29325 0.18755 14 1PX 0.00068 -0.01489 0.01619 0.02046 0.00995 15 1PY -0.04101 -0.03025 0.26613 -0.26121 -0.17948 16 1PZ -0.03934 -0.02211 -0.07061 -0.18852 0.07577 17 5 C 1S 0.01244 0.01727 0.01996 0.01307 0.00265 18 1PX 0.00111 -0.01839 -0.01802 0.01843 0.00493 19 1PY -0.00702 -0.01012 0.04264 -0.00419 -0.04776 20 1PZ 0.00481 0.00587 -0.00587 -0.02134 0.02058 21 6 H 1S 0.00163 -0.01933 -0.00693 -0.01780 -0.01190 22 7 C 1S -0.01283 0.01723 -0.02003 0.01305 -0.00269 23 1PX -0.00111 -0.01833 0.01805 0.01848 -0.00496 24 1PY -0.00740 0.01020 0.04261 0.00413 -0.04776 25 1PZ -0.00463 0.00582 0.00591 -0.02132 -0.02056 26 8 H 1S -0.00109 -0.01935 0.00701 -0.01774 0.01195 27 9 H 1S 0.08051 -0.13543 0.28440 -0.16151 -0.20909 28 10 H 1S -0.08215 -0.13611 -0.28384 -0.16123 0.20956 29 11 C 1S -0.04299 -0.36803 0.22108 0.07645 0.33464 30 1PX 0.13306 -0.16104 0.13389 0.01023 0.19978 31 1PY -0.01095 -0.21976 0.09891 0.04059 0.00987 32 1PZ 0.43698 0.03821 -0.00411 -0.03863 -0.03362 33 12 H 1S 0.39611 0.31696 -0.17961 -0.08184 -0.24768 34 13 H 1S -0.29217 0.36998 -0.26277 -0.04598 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0.00000 0.00000 46 47 48 49 50 46 1PX 1.39061 47 1PY 0.00000 1.44229 48 1PZ 0.00000 0.00000 1.79129 49 19 C 1S 0.00000 0.00000 0.00000 1.12095 50 1PX 0.00000 0.00000 0.00000 0.00000 0.98438 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 0.68532 52 1PZ 0.00000 0.98263 53 20 H 1S 0.00000 0.00000 0.86579 54 21 H 1S 0.00000 0.00000 0.00000 0.88404 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.85459 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.85459 Gross orbital populations: 1 1 1 C 1S 1.11708 2 1PX 1.00851 3 1PY 1.00975 4 1PZ 1.02371 5 2 C 1S 1.09983 6 1PX 0.96462 7 1PY 1.07684 8 1PZ 0.98122 9 3 C 1S 1.09983 10 1PX 0.96464 11 1PY 1.07684 12 1PZ 0.98123 13 4 C 1S 1.11708 14 1PX 1.00861 15 1PY 1.00970 16 1PZ 1.02379 17 5 C 1S 1.12691 18 1PX 0.79787 19 1PY 0.96710 20 1PZ 1.00726 21 6 H 1S 0.86269 22 7 C 1S 1.12689 23 1PX 0.79780 24 1PY 0.96713 25 1PZ 1.00735 26 8 H 1S 0.86266 27 9 H 1S 0.85897 28 10 H 1S 0.85898 29 11 C 1S 1.09421 30 1PX 1.05189 31 1PY 1.00224 32 1PZ 1.12279 33 12 H 1S 0.86785 34 13 H 1S 0.85861 35 14 C 1S 1.09420 36 1PX 1.05197 37 1PY 1.00223 38 1PZ 1.12275 39 15 H 1S 0.86785 40 16 H 1S 0.85862 41 17 O 1S 1.85958 42 1PX 1.39088 43 1PY 1.44205 44 1PZ 1.79132 45 18 O 1S 1.85957 46 1PX 1.39061 47 1PY 1.44229 48 1PZ 1.79129 49 19 C 1S 1.12095 50 1PX 0.98438 51 1PY 0.68532 52 1PZ 0.98263 53 20 H 1S 0.86579 54 21 H 1S 0.88404 55 22 H 1S 0.85459 56 23 H 1S 0.85459 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159052 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122511 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122537 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.159183 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.899143 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862685 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.899167 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862655 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858973 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858976 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.271139 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867851 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858612 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.271154 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.867848 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.858624 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.483831 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.483757 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.773282 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.865790 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.884043 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.854591 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.854594 Mulliken charges: 1 1 C -0.159052 2 C -0.122511 3 C -0.122537 4 C -0.159183 5 C 0.100857 6 H 0.137315 7 C 0.100833 8 H 0.137345 9 H 0.141027 10 H 0.141024 11 C -0.271139 12 H 0.132149 13 H 0.141388 14 C -0.271154 15 H 0.132152 16 H 0.141376 17 O -0.483831 18 O -0.483757 19 C 0.226718 20 H 0.134210 21 H 0.115957 22 H 0.145409 23 H 0.145406 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013647 2 C 0.018513 3 C 0.018490 4 C -0.013775 5 C 0.238171 7 C 0.238178 11 C 0.002398 14 C 0.002374 17 O -0.483831 18 O -0.483757 19 C 0.476885 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2771 Y= 0.0007 Z= -0.0393 Tot= 2.2774 N-N= 3.880216400525D+02 E-N=-6.996408219325D+02 KE=-3.767623949665D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.161063 -1.095948 2 O -1.105718 -1.060999 3 O -1.044121 -0.880903 4 O -0.965249 -0.968808 5 O -0.960621 -0.977938 6 O -0.952187 -0.970629 7 O -0.857377 -0.813724 8 O -0.802467 -0.762420 9 O -0.776117 -0.784121 10 O -0.764535 -0.803405 11 O -0.664129 -0.665842 12 O -0.639235 -0.620181 13 O -0.637763 -0.600822 14 O -0.617122 -0.571923 15 O -0.586893 -0.570430 16 O -0.558333 -0.553505 17 O -0.538721 -0.535955 18 O -0.519202 -0.512645 19 O -0.515038 -0.473602 20 O -0.509300 -0.489378 21 O -0.488225 -0.484669 22 O -0.485483 -0.504053 23 O -0.472096 -0.407748 24 O -0.469557 -0.454708 25 O -0.442209 -0.413143 26 O -0.418469 -0.423984 27 O -0.415926 -0.435075 28 O -0.380714 -0.365249 29 O -0.378945 -0.316812 30 O -0.350351 -0.319498 31 V 0.037000 -0.293510 32 V 0.061592 -0.199062 33 V 0.081791 -0.167001 34 V 0.113643 -0.178225 35 V 0.122841 -0.229331 36 V 0.126008 -0.214165 37 V 0.132968 -0.196153 38 V 0.135843 -0.212099 39 V 0.141723 -0.219145 40 V 0.148347 -0.204959 41 V 0.155011 -0.244251 42 V 0.164991 -0.119999 43 V 0.171552 -0.229293 44 V 0.190364 -0.272752 45 V 0.191200 -0.275425 46 V 0.195707 -0.269781 47 V 0.200293 -0.243836 48 V 0.203352 -0.252127 49 V 0.208821 -0.260435 50 V 0.209825 -0.273657 51 V 0.212797 -0.248354 52 V 0.224447 -0.266567 53 V 0.224949 -0.245987 54 V 0.227038 -0.257694 55 V 0.227436 -0.255445 56 V 0.230118 -0.230085 Total kinetic energy from orbitals=-3.767623949665D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RPM6|ZDO|C9H12O2|SPK15|23-Jan-2018 |0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||endo_pdt_PM6||0,1|C,-1.6114119647,2.064400174,-0.9955406246|C ,-0.7395745608,1.1305994659,-0.1824773075|C,0.4133038603,3.3586017659, -0.8835893863|C,-1.0177338912,3.2117259648,-1.3566063889|C,0.552982766 9,0.8202821096,-0.9860576002|H,1.2153692017,0.1145805833,-0.4508341046 |C,1.2431402501,2.153633476,-1.4052523158|H,2.307624073,2.2254563589,- 1.1136743276|H,0.8676992793,4.3125222484,-1.214125934|H,-1.26432706,0. 1924478676,0.0824381366|C,0.4024227676,3.2332692805,0.6657896218|H,1.4 301231304,3.2849664142,1.0621543166|H,-0.1374459118,4.0950747582,1.096 7107466|C,-0.2815551978,1.91008187,1.082037049|H,0.3998125878,1.290534 5907,1.6886243613|H,-1.1591664646,2.1171262765,1.7197760924|O,0.259318 1828,0.1458732107,-2.2287404589|O,1.2804646508,2.1162090615,-2.8482617 025|C,0.3850402082,1.0876619065,-3.3107637598|H,0.8847497752,0.5681988 834,-4.1393218039|H,-0.5972627696,1.5251013394,-3.5381223545|H,-1.4615 20364,4.0064136142,-1.9345442433|H,-2.6208418297,1.7662283996,-1.22929 49418||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1140573|RMSD=4.766e-00 9|RMSF=2.028e-005|Dipole=-0.2074452,0.3576417,0.7949044|PG=C01 [X(C9H1 2O2)]||@ NOBODY LOSES ALL THE TIME I HAD AN UNCLE NAMED SOL WHO WAS A BORN FAILURE AND NEARLY EVERYBODY SAID HE SHOULD HAVE GONE INTO VAUDEVILLE PERHAPS BECAUSE MY UNCLE SOL COULD SING MCCANN HE WAS A DIVER ON XMAS EVE LIKE HELL ITSELF WHICH MAY OR MAY NOT ACCOUNT FOR THE FACT THAT MY UNCLE SOL INDULGED IN THAT POSSIBLY MOST INEXCUSABLE OF ALL TO USE A HIGHFALOOTIN PHRASE LUXURIES THAT IS OR TO WIT FARMING AND BE IT NEEDLESSLY ADDED MY UNCLE SOL'S FARM FAILED BECAUSE THE CHICKENS ATE THE VEGETABLES SO MY UNCLE SOL HAD A CHICKEN FARM TILL THE SKUNKS ATE THE CHICKENS WHEN MY UNCLE SOL HAD A SKUNK FARM BUT THE SKUNKS CAUGHT COLD AND DIED AND SO MY UNCLE SOL IMITATED THE SKUNKS IN A SUBTLE MANNER OR BY DROWNING HIMSELF IN THE WATERTANK BUT SOMEBODY WHO'D GIVEN MY UNCLE SOL A VICTOR VICTROLA AND RECORDS WHILE HE LIVED PRESENTED TO HIM UPON THE AUSPICIOUS OCCASION OF HIS DECEASE A SCRUMPTIOUS NOT TO MENTION SPLENDIFEROUS FUNERAL WITH TALL BOYS IN BLACK GLOVES AND FLOWERS AND EVERYTHING AND I REMEMBER WE ALL CRIED LIKE THE MISSOURI WHEN MY UNCLE SOL'S COFFIN LURCHED BECAUSE SOMEBODY PRESSED A BUTTON (AND DOWN WENT MY UNCLE SOL AND STARTED A WORM FARM) E. E. CUMMINGS Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 11:09:48 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\endo_pdt_PM6.chk" ------------ endo_pdt_PM6 ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.6114119647,2.064400174,-0.9955406246 C,0,-0.7395745608,1.1305994659,-0.1824773075 C,0,0.4133038603,3.3586017659,-0.8835893863 C,0,-1.0177338912,3.2117259648,-1.3566063889 C,0,0.5529827669,0.8202821096,-0.9860576002 H,0,1.2153692017,0.1145805833,-0.4508341046 C,0,1.2431402501,2.153633476,-1.4052523158 H,0,2.307624073,2.2254563589,-1.1136743276 H,0,0.8676992793,4.3125222484,-1.214125934 H,0,-1.26432706,0.1924478676,0.0824381366 C,0,0.4024227676,3.2332692805,0.6657896218 H,0,1.4301231304,3.2849664142,1.0621543166 H,0,-0.1374459118,4.0950747582,1.0967107466 C,0,-0.2815551978,1.91008187,1.082037049 H,0,0.3998125878,1.2905345907,1.6886243613 H,0,-1.1591664646,2.1171262765,1.7197760924 O,0,0.2593181828,0.1458732107,-2.2287404589 O,0,1.2804646508,2.1162090615,-2.8482617025 C,0,0.3850402082,1.0876619065,-3.3107637598 H,0,0.8847497752,0.5681988834,-4.1393218039 H,0,-0.5972627696,1.5251013394,-3.5381223545 H,0,-1.461520364,4.0064136142,-1.9345442433 H,0,-2.6208418297,1.7662283996,-1.2292949418 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5143 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3413 calculate D2E/DX2 analytically ! ! R3 R(1,23) 1.0782 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5533 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.1071 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.5545 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5143 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.5533 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.1071 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.5545 calculate D2E/DX2 analytically ! ! R11 R(4,22) 1.0782 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.106 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.5588 calculate D2E/DX2 analytically ! ! R14 R(5,17) 1.4441 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.106 calculate D2E/DX2 analytically ! ! R16 R(7,18) 1.444 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.1027 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.1045 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.5466 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.1027 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.1044 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.44 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.44 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.0982 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.0991 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.6559 calculate D2E/DX2 analytically ! ! A2 A(2,1,23) 119.0049 calculate D2E/DX2 analytically ! ! A3 A(4,1,23) 126.3392 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 108.936 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 112.2181 calculate D2E/DX2 analytically ! ! A6 A(1,2,14) 107.2888 calculate D2E/DX2 analytically ! ! A7 A(5,2,10) 110.4214 calculate D2E/DX2 analytically ! ! A8 A(5,2,14) 106.0115 calculate D2E/DX2 analytically ! ! A9 A(10,2,14) 111.7112 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 108.9483 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 112.2205 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 107.2716 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 110.4183 calculate D2E/DX2 analytically ! ! A14 A(7,3,11) 106.0178 calculate D2E/DX2 analytically ! ! A15 A(9,3,11) 111.7108 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.6541 calculate D2E/DX2 analytically ! ! A17 A(1,4,22) 126.3392 calculate D2E/DX2 analytically ! ! A18 A(3,4,22) 119.0067 calculate D2E/DX2 analytically ! ! A19 A(2,5,6) 112.0545 calculate D2E/DX2 analytically ! ! A20 A(2,5,7) 109.6738 calculate D2E/DX2 analytically ! ! A21 A(2,5,17) 111.6706 calculate D2E/DX2 analytically ! ! A22 A(6,5,7) 114.2524 calculate D2E/DX2 analytically ! ! A23 A(6,5,17) 103.9009 calculate D2E/DX2 analytically ! ! A24 A(7,5,17) 104.957 calculate D2E/DX2 analytically ! ! A25 A(3,7,5) 109.6761 calculate D2E/DX2 analytically ! ! A26 A(3,7,8) 112.0406 calculate D2E/DX2 analytically ! ! A27 A(3,7,18) 111.6869 calculate D2E/DX2 analytically ! ! A28 A(5,7,8) 114.2531 calculate D2E/DX2 analytically ! ! A29 A(5,7,18) 104.9524 calculate D2E/DX2 analytically ! ! A30 A(8,7,18) 103.9016 calculate D2E/DX2 analytically ! ! A31 A(3,11,12) 110.363 calculate D2E/DX2 analytically ! ! A32 A(3,11,13) 109.2317 calculate D2E/DX2 analytically ! ! A33 A(3,11,14) 109.8972 calculate D2E/DX2 analytically ! ! A34 A(12,11,13) 106.1846 calculate D2E/DX2 analytically ! ! A35 A(12,11,14) 110.8266 calculate D2E/DX2 analytically ! ! A36 A(13,11,14) 110.2672 calculate D2E/DX2 analytically ! ! A37 A(2,14,11) 109.9004 calculate D2E/DX2 analytically ! ! A38 A(2,14,15) 110.3528 calculate D2E/DX2 analytically ! ! A39 A(2,14,16) 109.2443 calculate D2E/DX2 analytically ! ! A40 A(11,14,15) 110.8215 calculate D2E/DX2 analytically ! ! A41 A(11,14,16) 110.2701 calculate D2E/DX2 analytically ! ! A42 A(15,14,16) 106.1813 calculate D2E/DX2 analytically ! ! A43 A(5,17,19) 108.8702 calculate D2E/DX2 analytically ! ! A44 A(7,18,19) 108.869 calculate D2E/DX2 analytically ! ! A45 A(17,19,18) 106.2662 calculate D2E/DX2 analytically ! ! A46 A(17,19,20) 107.2943 calculate D2E/DX2 analytically ! ! A47 A(17,19,21) 109.7378 calculate D2E/DX2 analytically ! ! A48 A(18,19,20) 107.2915 calculate D2E/DX2 analytically ! ! A49 A(18,19,21) 109.7498 calculate D2E/DX2 analytically ! ! A50 A(20,19,21) 116.0317 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -56.6927 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) -179.2815 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,14) 57.6501 calculate D2E/DX2 analytically ! ! D4 D(23,1,2,5) 123.3108 calculate D2E/DX2 analytically ! ! D5 D(23,1,2,10) 0.722 calculate D2E/DX2 analytically ! ! D6 D(23,1,2,14) -122.3465 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0014 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,22) 179.9862 calculate D2E/DX2 analytically ! ! D9 D(23,1,4,3) 179.9948 calculate D2E/DX2 analytically ! ! D10 D(23,1,4,22) -0.0175 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) -178.2242 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,7) 53.7868 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,17) -62.1264 calculate D2E/DX2 analytically ! ! D14 D(10,2,5,6) -54.5608 calculate D2E/DX2 analytically ! ! D15 D(10,2,5,7) 177.4502 calculate D2E/DX2 analytically ! ! D16 D(10,2,5,17) 61.5371 calculate D2E/DX2 analytically ! ! D17 D(14,2,5,6) 66.6047 calculate D2E/DX2 analytically ! ! D18 D(14,2,5,7) -61.3843 calculate D2E/DX2 analytically ! ! D19 D(14,2,5,17) -177.2975 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,11) -54.7139 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,15) -177.2269 calculate D2E/DX2 analytically ! ! D22 D(1,2,14,16) 66.3927 calculate D2E/DX2 analytically ! ! D23 D(5,2,14,11) 61.5753 calculate D2E/DX2 analytically ! ! D24 D(5,2,14,15) -60.9377 calculate D2E/DX2 analytically ! ! D25 D(5,2,14,16) -177.3182 calculate D2E/DX2 analytically ! ! D26 D(10,2,14,11) -178.0944 calculate D2E/DX2 analytically ! ! D27 D(10,2,14,15) 59.3926 calculate D2E/DX2 analytically ! ! D28 D(10,2,14,16) -56.9879 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 56.684 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,22) -123.3047 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) 179.2791 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,22) -0.7096 calculate D2E/DX2 analytically ! ! D33 D(11,3,4,1) -57.6633 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,22) 122.348 calculate D2E/DX2 analytically ! ! D35 D(4,3,7,5) -53.7437 calculate D2E/DX2 analytically ! ! D36 D(4,3,7,8) 178.2752 calculate D2E/DX2 analytically ! ! D37 D(4,3,7,18) 62.1748 calculate D2E/DX2 analytically ! ! D38 D(9,3,7,5) -177.4164 calculate D2E/DX2 analytically ! ! D39 D(9,3,7,8) 54.6024 calculate D2E/DX2 analytically ! ! D40 D(9,3,7,18) -61.4979 calculate D2E/DX2 analytically ! ! D41 D(11,3,7,5) 61.4166 calculate D2E/DX2 analytically ! ! D42 D(11,3,7,8) -66.5646 calculate D2E/DX2 analytically ! ! D43 D(11,3,7,18) 177.3351 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 177.3004 calculate D2E/DX2 analytically ! ! D45 D(4,3,11,13) -66.3167 calculate D2E/DX2 analytically ! ! D46 D(4,3,11,14) 54.7763 calculate D2E/DX2 analytically ! ! D47 D(7,3,11,12) 61.0022 calculate D2E/DX2 analytically ! ! D48 D(7,3,11,13) 177.385 calculate D2E/DX2 analytically ! ! D49 D(7,3,11,14) -61.522 calculate D2E/DX2 analytically ! ! D50 D(9,3,11,12) -59.328 calculate D2E/DX2 analytically ! ! D51 D(9,3,11,13) 57.0548 calculate D2E/DX2 analytically ! ! D52 D(9,3,11,14) 178.1478 calculate D2E/DX2 analytically ! ! D53 D(2,5,7,3) -0.029 calculate D2E/DX2 analytically ! ! D54 D(2,5,7,8) 126.7133 calculate D2E/DX2 analytically ! ! D55 D(2,5,7,18) -120.1413 calculate D2E/DX2 analytically ! ! D56 D(6,5,7,3) -126.7873 calculate D2E/DX2 analytically ! ! D57 D(6,5,7,8) -0.0451 calculate D2E/DX2 analytically ! ! D58 D(6,5,7,18) 113.1003 calculate D2E/DX2 analytically ! ! D59 D(17,5,7,3) 120.0656 calculate D2E/DX2 analytically ! ! D60 D(17,5,7,8) -113.1922 calculate D2E/DX2 analytically ! ! D61 D(17,5,7,18) -0.0468 calculate D2E/DX2 analytically ! ! D62 D(2,5,17,19) 103.9029 calculate D2E/DX2 analytically ! ! D63 D(6,5,17,19) -135.1279 calculate D2E/DX2 analytically ! ! D64 D(7,5,17,19) -14.8559 calculate D2E/DX2 analytically ! ! D65 D(3,7,18,19) -103.8342 calculate D2E/DX2 analytically ! ! D66 D(5,7,18,19) 14.9332 calculate D2E/DX2 analytically ! ! D67 D(8,7,18,19) 135.2042 calculate D2E/DX2 analytically ! ! D68 D(3,11,14,2) -0.0414 calculate D2E/DX2 analytically ! ! D69 D(3,11,14,15) 122.1939 calculate D2E/DX2 analytically ! ! D70 D(3,11,14,16) -120.5298 calculate D2E/DX2 analytically ! ! D71 D(12,11,14,2) -122.2909 calculate D2E/DX2 analytically ! ! D72 D(12,11,14,15) -0.0556 calculate D2E/DX2 analytically ! ! D73 D(12,11,14,16) 117.2207 calculate D2E/DX2 analytically ! ! D74 D(13,11,14,2) 120.4275 calculate D2E/DX2 analytically ! ! D75 D(13,11,14,15) -117.3372 calculate D2E/DX2 analytically ! ! D76 D(13,11,14,16) -0.0609 calculate D2E/DX2 analytically ! ! D77 D(5,17,19,18) 24.4348 calculate D2E/DX2 analytically ! ! D78 D(5,17,19,20) 138.9627 calculate D2E/DX2 analytically ! ! D79 D(5,17,19,21) -94.1635 calculate D2E/DX2 analytically ! ! D80 D(7,18,19,17) -24.4679 calculate D2E/DX2 analytically ! ! D81 D(7,18,19,20) -138.9977 calculate D2E/DX2 analytically ! ! D82 D(7,18,19,21) 94.1225 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 -1.611412 2.064400 -0.995541 2 6 0 -0.739575 1.130599 -0.182477 3 6 0 0.413304 3.358602 -0.883589 4 6 0 -1.017734 3.211726 -1.356606 5 6 0 0.552983 0.820282 -0.986058 6 1 0 1.215369 0.114581 -0.450834 7 6 0 1.243140 2.153633 -1.405252 8 1 0 2.307624 2.225456 -1.113674 9 1 0 0.867699 4.312522 -1.214126 10 1 0 -1.264327 0.192448 0.082438 11 6 0 0.402423 3.233269 0.665790 12 1 0 1.430123 3.284966 1.062154 13 1 0 -0.137446 4.095075 1.096711 14 6 0 -0.281555 1.910082 1.082037 15 1 0 0.399813 1.290535 1.688624 16 1 0 -1.159166 2.117126 1.719776 17 8 0 0.259318 0.145873 -2.228740 18 8 0 1.280465 2.116209 -2.848262 19 6 0 0.385040 1.087662 -3.310764 20 1 0 0.884750 0.568199 -4.139322 21 1 0 -0.597263 1.525101 -3.538122 22 1 0 -1.461520 4.006414 -1.934544 23 1 0 -2.620842 1.766228 -1.229295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514317 0.000000 3 C 2.405611 2.604742 0.000000 4 C 1.341335 2.405627 1.514327 0.000000 5 C 2.496502 1.553301 2.544224 2.885041 0.000000 6 H 3.476952 2.219485 3.369608 3.924217 1.105999 7 C 2.885185 2.544196 1.553290 2.496693 1.558803 8 H 3.924123 3.369163 2.219326 3.477032 2.251570 9 H 3.353778 3.711100 1.107111 2.187901 3.513802 10 H 2.187855 1.107102 3.711089 3.353759 2.199653 11 C 2.860385 2.538688 1.554478 2.471314 2.928101 12 H 3.869732 3.301211 2.196648 3.442059 3.322532 13 H 3.267068 3.284356 2.183416 2.752086 3.941939 14 C 2.471571 1.554468 2.538647 2.860632 2.482163 15 H 3.442184 2.196544 3.300510 3.869605 2.720022 16 H 2.753226 2.183543 3.285032 3.268376 3.454677 17 O 2.949773 2.480860 3.486369 3.433793 1.444066 18 O 3.434852 3.486888 2.481017 2.950747 2.382532 19 C 3.209376 3.324572 3.324025 3.209074 2.346051 20 H 4.284017 4.314087 4.313746 4.283828 3.180675 21 H 2.789993 3.381751 3.380756 2.789357 2.886671 22 H 2.162316 3.444017 2.244801 1.078187 3.887066 23 H 1.078191 2.244776 3.444010 2.162320 3.320714 6 7 8 9 10 6 H 0.000000 7 C 2.251538 0.000000 8 H 2.467423 1.106030 0.000000 9 H 4.280911 2.199610 2.537581 0.000000 10 H 2.537585 3.513810 4.280496 4.816807 0.000000 11 C 3.410858 2.482264 2.794990 2.217059 3.516383 12 H 3.519460 2.720840 2.574257 2.560008 4.217058 13 H 4.479881 3.454712 3.789412 2.529341 4.186778 14 C 2.795407 2.927562 3.409466 3.516372 2.217049 15 H 2.573962 3.320876 3.516632 4.216312 2.560271 16 H 3.789480 3.941854 4.478707 4.187568 2.529095 17 O 2.018902 2.382675 3.124675 4.331343 2.768612 18 O 3.123846 1.443977 2.018857 2.768495 4.331954 19 C 3.132975 2.345976 3.133386 3.876671 3.877582 20 H 3.730954 3.180752 3.731704 4.751528 4.752155 21 H 3.847928 2.886394 3.847962 3.913667 3.915278 22 H 4.951111 3.320863 4.248775 2.457228 4.318963 23 H 4.248583 3.887339 4.951165 4.319000 2.457145 11 12 13 14 15 11 C 0.000000 12 H 1.102699 0.000000 13 H 1.104473 1.764863 0.000000 14 C 1.546581 2.195574 2.189789 0.000000 15 H 2.195545 2.330614 2.916240 1.102746 0.000000 16 H 2.189800 2.915602 2.311797 1.104437 1.764834 17 O 4.234477 4.696241 5.178054 3.790280 4.083593 18 O 3.790427 4.084084 4.635643 4.234341 4.694744 19 C 4.518507 5.004274 5.361283 4.518564 5.003524 20 H 5.515826 5.893523 6.395293 5.515751 5.892528 21 H 4.646513 5.326346 5.319574 4.646908 5.326168 22 H 3.291470 4.226380 3.309009 3.858327 4.895703 23 H 3.857938 4.895674 4.123237 3.291688 4.226688 16 17 18 19 20 16 H 0.000000 17 O 4.635593 0.000000 18 O 5.178684 2.304077 0.000000 19 C 5.361968 1.439981 1.440001 0.000000 20 H 6.395764 2.054226 2.054206 1.098208 0.000000 21 H 5.320876 2.085781 2.085947 1.099074 1.863723 22 H 4.124910 4.236934 3.453438 3.717913 4.710345 23 H 3.310082 3.452501 4.238364 3.718641 4.710913 21 22 23 21 H 0.000000 22 H 3.078200 0.000000 23 H 3.079561 2.619128 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600867 -0.671343 1.469474 2 6 0 0.724155 -1.302424 0.098455 3 6 0 0.723744 1.302317 0.099609 4 6 0 0.600636 0.669991 1.470081 5 6 0 -0.427779 -0.779248 -0.802699 6 1 0 -0.405249 -1.233317 -1.810939 7 6 0 -0.427737 0.779555 -0.802345 8 1 0 -0.404389 1.234106 -1.810384 9 1 0 0.706504 2.408332 0.145742 10 1 0 0.707333 -2.408474 0.143671 11 6 0 2.040188 0.773743 -0.535990 12 1 0 2.156746 1.166614 -1.559714 13 1 0 2.901434 1.155841 0.040306 14 6 0 2.040139 -0.772838 -0.537229 15 1 0 2.155687 -1.163999 -1.561773 16 1 0 2.901927 -1.155954 0.037508 17 8 0 -1.722558 -1.152035 -0.283178 18 8 0 -1.722868 1.152041 -0.283733 19 6 0 -2.325458 0.000059 0.335480 20 1 0 -3.388491 -0.000120 0.059760 21 1 0 -2.106501 0.000209 1.412523 22 1 0 0.522585 1.308482 2.335370 23 1 0 0.523299 -1.310646 2.334211 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0268888 1.1690092 1.0616076 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.135473330907 -1.268654789537 2.776902954361 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.368453765017 -2.461225416534 0.186052734784 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.367677612386 2.461023125341 0.188233178461 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.135037572871 1.266100031466 2.778050856383 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -0.808384568655 -1.472564740714 -1.516881563313 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 21 - 21 -0.765809875870 -2.330630921929 -3.422179440571 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 22 - 25 -0.808305707674 1.473146332238 -1.516213112455 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -0.764183948787 2.332121689656 -3.421129277972 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.335099848975 4.551087934241 0.275412136334 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 1.336665055654 -4.551356748752 0.271499347027 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 3.855397039987 1.462162193326 -1.012873369883 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 4.075658672875 2.204581096531 -2.947432644847 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 34 - 34 5.482915540866 2.184222622999 0.076167971430 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 35 - 38 3.855303772533 -1.460451344756 -1.015215869847 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 4.073658165402 -2.199639403549 -2.951323415609 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 5.483847112728 -2.184436522740 0.070880615680 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O17 Shell 17 SP 6 bf 41 - 44 -3.255163724740 -2.177031205738 -0.535129809687 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O18 Shell 18 SP 6 bf 45 - 48 -3.255749292511 2.177042829219 -0.536177876161 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C19 Shell 19 SP 6 bf 49 - 52 -4.394478156359 0.000111227241 0.633964766142 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H20 Shell 20 S 6 bf 53 - 53 -6.403319062210 -0.000227474144 0.112930906206 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 54 - 54 -3.980709463457 0.000395046038 2.669281535039 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 55 - 55 0.987541954661 2.472672179977 4.413209983175 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 0.988892171086 -2.476762194607 4.411020323098 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0216400525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\endo_pdt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.114057309013 A.U. after 2 cycles NFock= 1 Conv=0.62D-09 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=1.90D-01 Max=2.31D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.27D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=4.57D-03 Max=4.57D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=6.37D-04 Max=4.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=9.84D-05 Max=6.76D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=1.52D-05 Max=8.40D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.41D-06 Max=1.33D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 34 RMS=3.29D-07 Max=1.83D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=3.89D-08 Max=2.51D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.19D-09 Max=4.65D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 66.91 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16106 -1.10572 -1.04412 -0.96525 -0.96062 Alpha occ. eigenvalues -- -0.95219 -0.85738 -0.80247 -0.77612 -0.76453 Alpha occ. eigenvalues -- -0.66413 -0.63923 -0.63776 -0.61712 -0.58689 Alpha occ. eigenvalues -- -0.55833 -0.53872 -0.51920 -0.51504 -0.50930 Alpha occ. eigenvalues -- -0.48823 -0.48548 -0.47210 -0.46956 -0.44221 Alpha occ. eigenvalues -- -0.41847 -0.41593 -0.38071 -0.37895 -0.35035 Alpha virt. eigenvalues -- 0.03700 0.06159 0.08179 0.11364 0.12284 Alpha virt. eigenvalues -- 0.12601 0.13297 0.13584 0.14172 0.14835 Alpha virt. eigenvalues -- 0.15501 0.16499 0.17155 0.19036 0.19120 Alpha virt. eigenvalues -- 0.19571 0.20029 0.20335 0.20882 0.20983 Alpha virt. eigenvalues -- 0.21280 0.22445 0.22495 0.22704 0.22744 Alpha virt. eigenvalues -- 0.23012 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16106 -1.10572 -1.04412 -0.96525 -0.96062 1 1 C 1S 0.18607 -0.23411 0.03722 0.40387 0.16822 2 1PX -0.00685 -0.02733 -0.00485 0.00422 0.01031 3 1PY 0.04462 -0.05464 -0.02884 0.13047 -0.12637 4 1PZ -0.07805 0.07967 -0.02213 0.03229 -0.07896 5 2 C 1S 0.23160 -0.27149 0.11095 0.00512 0.43039 6 1PX -0.03475 -0.05161 -0.04115 0.03742 0.01613 7 1PY 0.07906 -0.07886 -0.00672 0.02614 -0.02823 8 1PZ -0.01064 -0.00227 -0.01359 0.17148 -0.01640 9 3 C 1S 0.23163 -0.27143 -0.11103 0.00758 -0.43029 10 1PX -0.03473 -0.05168 0.04109 0.03751 -0.01624 11 1PY -0.07906 0.07885 -0.00672 -0.02612 -0.02842 12 1PZ -0.01071 -0.00223 0.01364 0.17138 0.01747 13 4 C 1S 0.18608 -0.23410 -0.03720 0.40482 -0.16544 14 1PX -0.00683 -0.02736 0.00482 0.00430 -0.01033 15 1PY -0.04455 0.05457 -0.02887 -0.12977 -0.12733 16 1PZ -0.07809 0.07971 0.02211 0.03171 0.07906 17 5 C 1S 0.33655 -0.04030 0.18846 -0.31562 0.17539 18 1PX -0.05538 -0.18216 -0.11506 0.00599 0.11455 19 1PY 0.06918 0.00219 -0.10428 -0.03573 -0.10021 20 1PZ 0.08042 -0.00016 0.06248 0.07123 0.02974 21 6 H 1S 0.10630 -0.02224 0.07512 -0.16521 0.08851 22 7 C 1S 0.33660 -0.04020 -0.18851 -0.31463 -0.17676 23 1PX -0.05545 -0.18225 0.11505 0.00658 -0.11454 24 1PY -0.06919 -0.00213 -0.10428 0.03626 -0.10004 25 1PZ 0.08037 -0.00017 -0.06238 0.07146 -0.02943 26 8 H 1S 0.10631 -0.02225 -0.07516 -0.16472 -0.08930 27 9 H 1S 0.07136 -0.08590 -0.05454 -0.00590 -0.20689 28 10 H 1S 0.07134 -0.08593 0.05450 -0.00707 0.20688 29 11 C 1S 0.15630 -0.28656 -0.03053 -0.07408 -0.22797 30 1PX -0.05714 0.06270 0.01679 0.01045 0.07491 31 1PY -0.02727 0.04728 -0.01892 0.00887 -0.13135 32 1PZ 0.02190 -0.03366 -0.00454 0.05673 -0.03217 33 12 H 1S 0.05795 -0.10702 -0.01547 -0.06124 -0.10954 34 13 H 1S 0.05383 -0.10962 -0.01242 -0.01198 -0.10548 35 14 C 1S 0.15631 -0.28656 0.03036 -0.07544 0.22675 36 1PX -0.05714 0.06270 -0.01677 0.01090 -0.07493 37 1PY 0.02724 -0.04723 -0.01896 -0.00817 -0.13163 38 1PZ 0.02195 -0.03375 0.00453 0.05652 0.03241 39 15 H 1S 0.05797 -0.10704 0.01540 -0.06191 0.10882 40 16 H 1S 0.05381 -0.10960 0.01236 -0.01265 0.10505 41 17 O 1S 0.35873 0.34579 0.60374 0.01722 -0.18705 42 1PX 0.08941 -0.01330 0.08235 -0.16404 0.08193 43 1PY 0.15997 0.13588 0.07765 0.05817 -0.04039 44 1PZ 0.00510 0.02182 0.00319 0.12182 -0.03339 45 18 O 1S 0.35886 0.34612 -0.60350 0.01640 0.18705 46 1PX 0.08951 -0.01317 -0.08248 -0.16365 -0.08255 47 1PY -0.15996 -0.13591 0.07745 -0.05799 -0.04058 48 1PZ 0.00522 0.02190 -0.00325 0.12165 0.03388 49 19 C 1S 0.25671 0.27661 0.00018 0.30585 0.00056 50 1PX 0.12942 0.08074 0.00006 -0.03009 -0.00009 51 1PY 0.00002 0.00005 -0.25066 -0.00027 0.12146 52 1PZ -0.08806 -0.09087 0.00001 0.02292 0.00004 53 20 H 1S 0.07024 0.09624 0.00007 0.14486 0.00027 54 21 H 1S 0.09365 0.08474 0.00007 0.14977 0.00029 55 22 H 1S 0.04950 -0.06543 -0.01751 0.16330 -0.08260 56 23 H 1S 0.04949 -0.06544 0.01752 0.16282 0.08372 6 7 8 9 10 O O O O O Eigenvalues -- -0.95219 -0.85738 -0.80247 -0.77612 -0.76453 1 1 C 1S -0.24445 -0.11394 -0.09923 -0.15109 0.31419 2 1PX 0.03840 -0.02952 -0.02630 0.01256 -0.01457 3 1PY -0.07650 -0.04381 0.07191 -0.18207 -0.22657 4 1PZ -0.01209 -0.05702 0.00621 -0.19081 -0.00008 5 2 C 1S -0.02837 0.08351 -0.05499 0.34759 0.09662 6 1PX 0.15380 -0.07563 -0.18660 -0.00994 -0.11891 7 1PY -0.01454 0.02058 0.00704 -0.12657 -0.00996 8 1PZ -0.07394 -0.07182 -0.09446 0.01812 0.23807 9 3 C 1S -0.02923 0.08355 0.05514 0.34748 -0.09695 10 1PX 0.15374 -0.07573 0.18656 -0.00996 0.11896 11 1PY 0.01459 -0.02055 0.00706 0.12655 -0.00986 12 1PZ -0.07383 -0.07180 0.09453 0.01792 -0.23806 13 4 C 1S -0.24475 -0.11387 0.09904 -0.15146 -0.31414 14 1PX 0.03836 -0.02956 0.02628 0.01251 0.01470 15 1PY 0.07629 0.04390 0.07207 0.18197 -0.22671 16 1PZ -0.01188 -0.05699 -0.00630 -0.19064 0.00001 17 5 C 1S -0.20314 0.18221 0.32937 -0.15506 -0.06297 18 1PX 0.01964 0.16867 -0.04333 0.08816 0.00283 19 1PY -0.02358 0.12970 -0.17183 -0.18275 0.03099 20 1PZ -0.01514 -0.03500 -0.03873 0.16137 0.07104 21 6 H 1S -0.07499 0.07423 0.20391 -0.11096 -0.07547 22 7 C 1S -0.20348 0.18227 -0.32931 -0.15482 0.06321 23 1PX 0.01943 0.16871 0.04334 0.08809 -0.00285 24 1PY 0.02340 -0.12965 -0.17185 0.18279 0.03082 25 1PZ -0.01514 -0.03489 0.03873 0.16138 -0.07123 26 8 H 1S -0.07516 0.07425 -0.20390 -0.11075 0.07564 27 9 H 1S -0.00832 0.02295 0.03014 0.22983 -0.05681 28 10 H 1S -0.00790 0.02293 -0.03005 0.22989 0.05658 29 11 C 1S 0.40897 -0.14015 0.21827 -0.11653 0.30455 30 1PX 0.06038 -0.08872 0.02111 -0.13978 0.04033 31 1PY -0.08180 0.03757 0.11855 0.11913 0.16059 32 1PZ -0.02963 -0.00900 0.02747 0.08487 -0.06050 33 12 H 1S 0.18866 -0.05702 0.10729 -0.08607 0.20885 34 13 H 1S 0.18751 -0.09839 0.13918 -0.06771 0.16876 35 14 C 1S 0.40947 -0.13997 -0.21832 -0.11674 -0.30444 36 1PX 0.06023 -0.08872 -0.02117 -0.13976 -0.04016 37 1PY 0.08156 -0.03765 0.11850 -0.11915 0.16068 38 1PZ -0.02944 -0.00904 -0.02722 0.08486 0.06070 39 15 H 1S 0.18887 -0.05687 -0.10730 -0.08622 -0.20876 40 16 H 1S 0.18778 -0.09830 -0.13920 -0.06784 -0.16874 41 17 O 1S 0.05877 -0.34459 -0.11160 0.14491 -0.01177 42 1PX -0.15427 -0.10677 0.28199 -0.02331 -0.02054 43 1PY 0.06581 0.14232 -0.06167 -0.10014 0.00772 44 1PZ 0.08265 0.10663 -0.17246 0.07475 0.04781 45 18 O 1S 0.05915 -0.34453 0.11156 0.14487 0.01150 46 1PX -0.15443 -0.10671 -0.28208 -0.02331 0.02058 47 1PY -0.06589 -0.14232 -0.06176 0.10016 0.00757 48 1PZ 0.08272 0.10666 0.17233 0.07469 -0.04784 49 19 C 1S 0.28416 0.44741 0.00001 -0.03724 0.00013 50 1PX -0.03492 -0.10192 -0.00006 0.00629 -0.00005 51 1PY 0.00011 0.00002 0.24424 -0.00001 -0.02794 52 1PZ -0.01614 0.10595 -0.00012 0.01429 0.00002 53 20 H 1S 0.14289 0.24075 0.00003 -0.02211 0.00009 54 21 H 1S 0.10608 0.24331 -0.00005 -0.01294 0.00005 55 22 H 1S -0.09740 -0.06195 0.06662 -0.09522 -0.22653 56 23 H 1S -0.09725 -0.06200 -0.06674 -0.09496 0.22656 11 12 13 14 15 O O O O O Eigenvalues -- -0.66413 -0.63923 -0.63776 -0.61712 -0.58689 1 1 C 1S -0.07324 0.19978 0.00280 0.00713 -0.01675 2 1PX -0.00755 0.00658 -0.10475 -0.07527 0.06485 3 1PY 0.09205 -0.13734 -0.10319 0.18964 0.05577 4 1PZ -0.23349 0.12348 0.13533 0.01708 -0.17512 5 2 C 1S -0.04091 -0.21665 -0.02402 -0.05337 -0.03381 6 1PX -0.03145 0.08890 -0.12662 -0.11483 0.03298 7 1PY 0.24823 0.06629 -0.15942 0.15800 0.06882 8 1PZ 0.05427 0.14636 0.00074 -0.17599 0.12160 9 3 C 1S -0.04078 0.21650 -0.02495 -0.05366 -0.03358 10 1PX -0.03154 -0.08968 -0.12631 -0.11445 0.03284 11 1PY -0.24824 0.06711 0.15912 -0.15790 -0.06888 12 1PZ 0.05393 -0.14667 0.00142 -0.17601 0.12147 13 4 C 1S -0.07340 -0.19964 0.00362 0.00741 -0.01689 14 1PX -0.00752 -0.00709 -0.10479 -0.07517 0.06487 15 1PY -0.09195 -0.13695 0.10359 -0.18948 -0.05569 16 1PZ -0.23364 -0.12264 0.13598 0.01717 -0.17534 17 5 C 1S -0.04149 -0.02179 0.01531 0.00265 0.04138 18 1PX -0.00664 -0.22793 -0.08802 0.19249 -0.12294 19 1PY 0.18484 0.01242 -0.09111 -0.14625 -0.12227 20 1PZ 0.26352 -0.04856 0.16921 0.03902 -0.08702 21 6 H 1S -0.22891 0.01105 -0.06572 0.02583 0.10668 22 7 C 1S -0.04138 0.02188 0.01517 0.00262 0.04136 23 1PX -0.00655 0.22785 -0.08905 0.19223 -0.12269 24 1PY -0.18491 0.01308 0.09097 0.14623 0.12231 25 1PZ 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0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.00224 32 1PZ 0.00000 1.12279 33 12 H 1S 0.00000 0.00000 0.86785 34 13 H 1S 0.00000 0.00000 0.00000 0.85861 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 1.09420 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PX 1.05197 37 1PY 0.00000 1.00223 38 1PZ 0.00000 0.00000 1.12275 39 15 H 1S 0.00000 0.00000 0.00000 0.86785 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.85862 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 O 1S 1.85958 42 1PX 0.00000 1.39088 43 1PY 0.00000 0.00000 1.44205 44 1PZ 0.00000 0.00000 0.00000 1.79132 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.85957 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 1.39061 47 1PY 0.00000 1.44229 48 1PZ 0.00000 0.00000 1.79129 49 19 C 1S 0.00000 0.00000 0.00000 1.12095 50 1PX 0.00000 0.00000 0.00000 0.00000 0.98438 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 0.68532 52 1PZ 0.00000 0.98263 53 20 H 1S 0.00000 0.00000 0.86579 54 21 H 1S 0.00000 0.00000 0.00000 0.88404 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.85459 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.85459 Gross orbital populations: 1 1 1 C 1S 1.11708 2 1PX 1.00851 3 1PY 1.00975 4 1PZ 1.02371 5 2 C 1S 1.09983 6 1PX 0.96462 7 1PY 1.07684 8 1PZ 0.98122 9 3 C 1S 1.09983 10 1PX 0.96464 11 1PY 1.07684 12 1PZ 0.98123 13 4 C 1S 1.11708 14 1PX 1.00861 15 1PY 1.00970 16 1PZ 1.02379 17 5 C 1S 1.12691 18 1PX 0.79787 19 1PY 0.96710 20 1PZ 1.00726 21 6 H 1S 0.86269 22 7 C 1S 1.12689 23 1PX 0.79780 24 1PY 0.96713 25 1PZ 1.00735 26 8 H 1S 0.86266 27 9 H 1S 0.85897 28 10 H 1S 0.85898 29 11 C 1S 1.09421 30 1PX 1.05189 31 1PY 1.00224 32 1PZ 1.12279 33 12 H 1S 0.86785 34 13 H 1S 0.85861 35 14 C 1S 1.09420 36 1PX 1.05197 37 1PY 1.00223 38 1PZ 1.12275 39 15 H 1S 0.86785 40 16 H 1S 0.85862 41 17 O 1S 1.85958 42 1PX 1.39088 43 1PY 1.44205 44 1PZ 1.79132 45 18 O 1S 1.85957 46 1PX 1.39061 47 1PY 1.44229 48 1PZ 1.79129 49 19 C 1S 1.12095 50 1PX 0.98438 51 1PY 0.68532 52 1PZ 0.98263 53 20 H 1S 0.86579 54 21 H 1S 0.88404 55 22 H 1S 0.85459 56 23 H 1S 0.85459 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159052 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122511 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122537 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.159183 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.899143 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862685 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.899167 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862655 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858973 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858976 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.271139 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867851 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858612 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.271154 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.867848 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.858624 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.483831 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.483757 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.773282 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.865790 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.884043 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.854591 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.854594 Mulliken charges: 1 1 C -0.159052 2 C -0.122511 3 C -0.122537 4 C -0.159183 5 C 0.100857 6 H 0.137315 7 C 0.100833 8 H 0.137345 9 H 0.141027 10 H 0.141024 11 C -0.271139 12 H 0.132149 13 H 0.141388 14 C -0.271154 15 H 0.132152 16 H 0.141376 17 O -0.483831 18 O -0.483757 19 C 0.226718 20 H 0.134210 21 H 0.115957 22 H 0.145409 23 H 0.145406 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013647 2 C 0.018513 3 C 0.018490 4 C -0.013775 5 C 0.238171 7 C 0.238178 11 C 0.002398 14 C 0.002374 17 O -0.483831 18 O -0.483757 19 C 0.476885 APT charges: 1 1 C -0.180060 2 C -0.121322 3 C -0.121383 4 C -0.180216 5 C 0.267593 6 H 0.093251 7 C 0.267675 8 H 0.093308 9 H 0.125634 10 H 0.125636 11 C -0.278372 12 H 0.128531 13 H 0.137280 14 C -0.278393 15 H 0.128521 16 H 0.137290 17 O -0.648346 18 O -0.648363 19 C 0.472393 20 H 0.108897 21 H 0.044655 22 H 0.162886 23 H 0.162880 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017180 2 C 0.004314 3 C 0.004251 4 C -0.017330 5 C 0.360844 7 C 0.360983 11 C -0.012561 14 C -0.012583 17 O -0.648346 18 O -0.648363 19 C 0.625946 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2771 Y= 0.0007 Z= -0.0393 Tot= 2.2774 N-N= 3.880216400525D+02 E-N=-6.996408219273D+02 KE=-3.767623949627D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.161063 -1.095948 2 O -1.105718 -1.060999 3 O -1.044121 -0.880903 4 O -0.965249 -0.968808 5 O -0.960621 -0.977938 6 O -0.952187 -0.970629 7 O -0.857377 -0.813724 8 O -0.802467 -0.762420 9 O -0.776117 -0.784121 10 O -0.764535 -0.803405 11 O -0.664129 -0.665842 12 O -0.639235 -0.620181 13 O -0.637763 -0.600822 14 O -0.617122 -0.571923 15 O -0.586893 -0.570430 16 O -0.558333 -0.553505 17 O -0.538721 -0.535955 18 O -0.519202 -0.512645 19 O -0.515038 -0.473602 20 O -0.509300 -0.489378 21 O -0.488225 -0.484669 22 O -0.485483 -0.504053 23 O -0.472096 -0.407748 24 O -0.469557 -0.454708 25 O -0.442209 -0.413143 26 O -0.418469 -0.423984 27 O -0.415926 -0.435075 28 O -0.380714 -0.365249 29 O -0.378945 -0.316812 30 O -0.350351 -0.319498 31 V 0.037000 -0.293510 32 V 0.061592 -0.199062 33 V 0.081791 -0.167001 34 V 0.113643 -0.178225 35 V 0.122841 -0.229331 36 V 0.126008 -0.214165 37 V 0.132968 -0.196153 38 V 0.135843 -0.212099 39 V 0.141723 -0.219145 40 V 0.148347 -0.204959 41 V 0.155011 -0.244251 42 V 0.164991 -0.119999 43 V 0.171552 -0.229293 44 V 0.190364 -0.272752 45 V 0.191200 -0.275425 46 V 0.195707 -0.269781 47 V 0.200293 -0.243836 48 V 0.203352 -0.252127 49 V 0.208821 -0.260435 50 V 0.209825 -0.273657 51 V 0.212797 -0.248354 52 V 0.224447 -0.266567 53 V 0.224949 -0.245987 54 V 0.227038 -0.257694 55 V 0.227436 -0.255445 56 V 0.230118 -0.230085 Total kinetic energy from orbitals=-3.767623949627D+01 Exact polarizability: 67.205 -0.002 75.389 -4.156 0.003 58.122 Approx polarizability: 46.586 -0.002 61.818 -5.055 0.003 43.061 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.6605 -2.8418 -2.2620 -0.0031 0.0375 0.2204 Low frequencies --- 101.4257 185.2981 224.1093 Diagonal vibrational polarizability: 11.8077875 6.1779377 12.3690890 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 -- 101.4256 185.2980 224.1093 Red. masses -- 4.5745 2.6001 1.8995 Frc consts -- 0.0277 0.0526 0.0562 IR Inten -- 0.3360 7.1430 0.0620 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.12 0.03 -0.11 0.00 -0.04 0.02 0.08 0.01 2 6 -0.07 0.03 0.07 -0.02 0.00 -0.04 -0.01 0.02 0.03 3 6 0.07 0.03 -0.07 -0.02 0.00 -0.04 0.01 0.02 -0.03 4 6 0.06 0.12 -0.03 -0.11 0.00 -0.04 -0.02 0.08 -0.01 5 6 0.03 0.05 -0.05 0.00 0.00 -0.07 -0.01 -0.04 0.01 6 1 0.18 0.11 -0.07 -0.02 -0.02 -0.06 0.01 -0.06 0.02 7 6 -0.03 0.05 0.05 0.00 0.00 -0.07 0.01 -0.04 -0.01 8 1 -0.18 0.11 0.07 -0.02 0.02 -0.06 -0.01 -0.06 -0.02 9 1 0.14 0.04 -0.13 -0.02 0.00 -0.04 -0.01 0.02 -0.10 10 1 -0.14 0.04 0.13 -0.02 0.00 -0.04 0.01 0.02 0.10 11 6 0.00 -0.08 -0.11 0.02 0.00 0.06 0.08 -0.01 0.14 12 1 -0.09 -0.22 -0.17 0.09 0.00 0.06 0.35 0.17 0.24 13 1 0.06 0.00 -0.24 -0.02 0.00 0.12 -0.01 -0.21 0.41 14 6 0.00 -0.08 0.11 0.02 0.00 0.06 -0.08 -0.01 -0.14 15 1 0.09 -0.22 0.17 0.09 0.00 0.06 -0.35 0.17 -0.24 16 1 -0.06 0.00 0.24 -0.02 0.00 0.12 0.01 -0.21 -0.41 17 8 -0.03 -0.03 -0.27 0.00 0.02 -0.03 -0.04 -0.02 -0.04 18 8 0.03 -0.03 0.27 0.00 -0.02 -0.03 0.04 -0.02 0.04 19 6 0.00 -0.16 0.00 0.21 0.00 0.22 0.00 -0.03 0.00 20 1 0.00 -0.07 0.00 0.11 0.00 0.60 0.00 0.01 0.00 21 1 0.00 -0.40 0.00 0.58 0.00 0.14 0.00 -0.08 0.00 22 1 0.11 0.17 -0.06 -0.17 0.00 -0.05 -0.05 0.10 -0.03 23 1 -0.11 0.17 0.06 -0.17 0.00 -0.05 0.05 0.10 0.03 4 5 6 A A A Frequencies -- 238.9904 317.5670 352.4920 Red. masses -- 4.0452 4.6105 2.7526 Frc consts -- 0.1361 0.2739 0.2015 IR Inten -- 13.7738 0.7937 1.9250 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.11 -0.05 0.06 -0.03 0.13 0.00 -0.07 2 6 -0.03 0.00 0.10 -0.07 0.04 -0.03 -0.03 0.00 -0.09 3 6 -0.03 0.00 0.10 0.07 0.04 0.03 -0.03 0.00 -0.09 4 6 0.17 0.00 0.11 0.05 0.06 0.03 0.13 0.00 -0.07 5 6 0.00 0.00 0.05 0.05 0.19 -0.06 -0.08 0.01 -0.03 6 1 0.13 0.01 0.04 0.03 0.31 -0.11 -0.12 0.00 -0.03 7 6 0.00 0.00 0.05 -0.05 0.19 0.06 -0.08 -0.01 -0.03 8 1 0.13 -0.01 0.04 -0.03 0.31 0.11 -0.12 0.00 -0.03 9 1 -0.04 0.00 0.11 0.26 0.04 0.02 -0.06 0.00 -0.13 10 1 -0.04 0.00 0.11 -0.26 0.04 -0.02 -0.06 0.00 -0.13 11 6 -0.07 0.00 -0.02 0.04 -0.15 0.04 0.09 0.00 0.14 12 1 -0.17 0.00 -0.03 0.12 -0.12 0.07 0.33 0.01 0.18 13 1 -0.02 0.00 -0.10 0.05 -0.26 0.10 -0.04 -0.01 0.36 14 6 -0.07 0.00 -0.02 -0.04 -0.15 -0.04 0.09 0.00 0.14 15 1 -0.17 0.00 -0.03 -0.12 -0.12 -0.07 0.33 -0.01 0.18 16 1 -0.02 0.00 -0.10 -0.05 -0.26 -0.11 -0.04 0.01 0.36 17 8 -0.11 0.03 -0.21 0.20 -0.05 0.12 -0.08 0.00 0.01 18 8 -0.11 -0.03 -0.21 -0.20 -0.05 -0.12 -0.08 0.00 0.01 19 6 0.07 0.00 0.04 0.00 -0.11 0.00 -0.08 0.00 0.02 20 1 -0.01 0.00 0.38 0.00 -0.31 0.00 -0.09 0.00 0.03 21 1 0.43 0.00 -0.03 0.00 0.02 0.00 -0.07 0.00 0.02 22 1 0.36 0.00 0.13 0.12 0.04 0.04 0.33 0.00 -0.06 23 1 0.36 0.00 0.13 -0.12 0.04 -0.04 0.33 0.00 -0.05 7 8 9 A A A Frequencies -- 375.8940 457.2944 527.6791 Red. masses -- 3.3033 4.1022 3.5180 Frc consts -- 0.2750 0.5054 0.5771 IR Inten -- 0.3359 3.0948 0.1490 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.02 0.04 -0.07 0.00 -0.03 -0.13 -0.12 0.10 2 6 0.08 -0.03 0.04 0.17 0.02 -0.01 0.08 -0.06 0.13 3 6 -0.08 -0.03 -0.04 0.17 -0.02 -0.01 -0.08 -0.06 -0.13 4 6 -0.23 -0.02 -0.04 -0.07 0.00 -0.03 0.13 -0.12 -0.10 5 6 0.07 0.06 0.04 -0.01 0.00 0.15 0.11 0.02 0.07 6 1 0.13 0.04 0.04 -0.01 0.03 0.13 0.23 -0.04 0.10 7 6 -0.07 0.06 -0.04 -0.01 0.00 0.15 -0.11 0.02 -0.07 8 1 -0.13 0.04 -0.04 -0.01 -0.03 0.13 -0.23 -0.04 -0.10 9 1 0.03 -0.03 -0.03 0.27 -0.02 -0.03 -0.13 -0.06 -0.05 10 1 -0.03 -0.03 0.03 0.27 0.02 -0.03 0.13 -0.06 0.05 11 6 -0.06 -0.11 0.01 0.18 -0.01 -0.07 0.00 0.03 0.00 12 1 -0.05 -0.11 0.01 0.12 0.00 -0.07 0.21 0.08 0.05 13 1 -0.10 -0.08 0.04 0.19 0.01 -0.10 -0.12 0.03 0.20 14 6 0.06 -0.11 -0.01 0.18 0.01 -0.07 0.00 0.03 0.00 15 1 0.05 -0.11 -0.01 0.12 0.00 -0.07 -0.21 0.08 -0.05 16 1 0.10 -0.07 -0.04 0.19 -0.01 -0.10 0.12 0.03 -0.20 17 8 0.05 0.08 -0.05 -0.15 0.04 -0.06 0.10 0.09 -0.04 18 8 -0.05 0.08 0.05 -0.15 -0.04 -0.06 -0.10 0.09 0.04 19 6 0.00 0.03 0.00 -0.12 0.00 0.06 0.00 0.02 0.00 20 1 0.00 -0.03 0.00 -0.15 0.00 0.18 0.00 -0.13 0.00 21 1 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.02 0.00 22 1 -0.58 0.00 -0.09 -0.43 0.00 -0.06 0.41 -0.02 -0.14 23 1 0.58 0.00 0.09 -0.42 0.00 -0.06 -0.41 -0.02 0.14 10 11 12 A A A Frequencies -- 589.1909 621.6193 689.9154 Red. masses -- 4.2543 6.6803 6.7930 Frc consts -- 0.8701 1.5209 1.9050 IR Inten -- 0.1711 2.2266 0.1021 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.14 0.14 -0.02 0.01 0.24 0.00 0.00 0.00 2 6 -0.15 0.01 0.09 -0.01 0.36 0.00 -0.01 -0.03 0.01 3 6 0.15 0.02 -0.09 -0.01 -0.36 0.00 -0.01 0.03 0.01 4 6 -0.08 -0.14 -0.14 -0.02 -0.01 0.24 0.00 0.00 0.00 5 6 -0.05 0.09 0.04 -0.09 0.05 -0.19 0.13 0.07 -0.10 6 1 0.00 0.11 0.03 -0.09 -0.19 -0.07 -0.06 -0.16 0.00 7 6 0.05 0.09 -0.04 -0.09 -0.05 -0.19 0.13 -0.07 -0.10 8 1 0.00 0.11 -0.03 -0.09 0.19 -0.07 -0.06 0.16 0.00 9 1 0.17 0.01 0.08 -0.04 -0.34 -0.01 -0.08 0.02 0.02 10 1 -0.17 0.01 -0.08 -0.04 0.34 -0.01 -0.08 -0.02 0.02 11 6 0.17 0.13 -0.08 0.13 -0.04 -0.07 -0.03 0.01 0.01 12 1 0.24 0.06 -0.10 0.02 0.06 -0.05 -0.09 -0.03 -0.01 13 1 0.21 0.06 -0.11 0.08 0.09 -0.08 0.01 0.02 -0.06 14 6 -0.17 0.13 0.08 0.13 0.04 -0.07 -0.03 -0.01 0.01 15 1 -0.24 0.06 0.10 0.02 -0.06 -0.05 -0.09 0.03 -0.01 16 1 -0.21 0.06 0.11 0.08 -0.09 -0.08 0.01 -0.02 -0.06 17 8 -0.01 -0.06 0.03 -0.01 -0.01 0.02 0.05 0.36 -0.02 18 8 0.01 -0.06 -0.03 -0.01 0.01 0.02 0.05 -0.36 -0.01 19 6 0.00 -0.07 0.00 -0.02 0.00 0.01 -0.22 0.00 0.20 20 1 0.00 -0.01 0.00 -0.02 0.00 0.01 -0.17 0.00 -0.11 21 1 0.00 -0.04 0.00 -0.02 0.00 0.01 -0.59 0.00 0.26 22 1 -0.36 -0.06 -0.21 0.05 0.19 0.08 0.08 -0.01 0.02 23 1 0.36 -0.06 0.21 0.05 -0.19 0.08 0.08 0.01 0.02 13 14 15 A A A Frequencies -- 753.8287 787.0335 834.8472 Red. masses -- 5.4725 1.2791 1.4773 Frc consts -- 1.8322 0.4668 0.6066 IR Inten -- 0.6003 21.4361 55.5429 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.06 -0.02 0.00 -0.03 0.12 0.00 0.01 2 6 0.09 0.12 0.02 0.01 -0.02 0.01 0.02 -0.01 0.01 3 6 -0.09 0.12 -0.02 0.01 0.02 0.01 0.02 0.01 0.01 4 6 0.02 -0.06 -0.06 -0.02 0.00 -0.03 0.12 0.00 0.01 5 6 -0.05 0.20 0.19 -0.01 -0.01 -0.03 -0.02 0.00 -0.06 6 1 -0.04 0.16 0.21 -0.04 -0.03 -0.02 -0.03 -0.07 -0.02 7 6 0.05 0.20 -0.19 -0.01 0.01 -0.03 -0.02 0.00 -0.06 8 1 0.04 0.16 -0.21 -0.04 0.03 -0.02 -0.03 0.07 -0.02 9 1 0.04 0.11 0.15 0.00 0.02 -0.01 -0.06 0.01 0.01 10 1 -0.04 0.11 -0.15 0.00 -0.01 -0.01 -0.06 -0.01 0.01 11 6 -0.14 -0.08 0.04 0.05 0.00 0.08 -0.03 0.01 0.04 12 1 -0.08 -0.06 0.05 -0.36 -0.29 -0.11 -0.08 -0.09 0.00 13 1 -0.21 -0.04 0.14 0.17 0.29 -0.35 0.00 0.04 -0.04 14 6 0.14 -0.08 -0.04 0.05 0.00 0.08 -0.03 -0.01 0.04 15 1 0.08 -0.07 -0.05 -0.36 0.29 -0.11 -0.08 0.09 0.00 16 1 0.21 -0.04 -0.14 0.17 -0.29 -0.35 0.00 -0.04 -0.04 17 8 -0.17 -0.12 0.03 -0.01 -0.01 0.01 -0.01 0.00 0.01 18 8 0.17 -0.12 -0.03 -0.01 0.01 0.01 -0.01 0.00 0.01 19 6 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.32 0.00 -0.01 0.00 0.01 -0.01 0.00 0.02 21 1 0.00 -0.04 0.00 0.01 0.00 0.00 0.01 0.00 0.00 22 1 0.27 -0.07 -0.02 0.16 -0.03 0.01 -0.67 -0.01 -0.06 23 1 -0.27 -0.07 0.02 0.16 0.03 0.01 -0.67 0.01 -0.06 16 17 18 A A A Frequencies -- 893.5523 912.3115 924.6574 Red. masses -- 2.9531 2.4782 3.2006 Frc consts -- 1.3892 1.2153 1.6123 IR Inten -- 31.1745 17.3414 12.7907 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.13 0.02 0.00 -0.03 -0.01 -0.09 0.08 2 6 -0.03 -0.03 -0.03 -0.07 0.10 -0.07 -0.01 0.26 -0.02 3 6 0.03 -0.03 0.03 -0.07 -0.10 -0.07 0.01 0.26 0.02 4 6 -0.02 0.03 0.13 0.02 0.00 -0.03 0.01 -0.09 -0.08 5 6 0.03 0.03 0.21 0.01 0.13 0.15 -0.01 -0.10 -0.02 6 1 0.06 -0.24 0.29 0.11 0.39 0.00 -0.01 -0.41 0.11 7 6 -0.03 0.03 -0.21 0.01 -0.13 0.15 0.01 -0.10 0.02 8 1 -0.06 -0.24 -0.29 0.11 -0.39 0.00 0.01 -0.41 -0.11 9 1 0.00 -0.05 0.04 -0.27 -0.09 -0.25 -0.04 0.22 0.03 10 1 0.00 -0.05 -0.04 -0.27 0.09 -0.25 0.04 0.22 -0.03 11 6 0.09 0.01 0.02 -0.01 0.00 0.03 0.00 -0.06 0.03 12 1 -0.13 -0.01 -0.02 -0.08 -0.15 -0.05 -0.08 -0.16 -0.02 13 1 0.25 -0.04 -0.22 -0.08 0.21 -0.03 0.12 -0.18 -0.08 14 6 -0.09 0.01 -0.02 -0.01 0.00 0.03 0.00 -0.06 -0.03 15 1 0.13 -0.01 0.02 -0.08 0.15 -0.05 0.08 -0.16 0.02 16 1 -0.25 -0.04 0.22 -0.08 -0.21 -0.03 -0.12 -0.18 0.08 17 8 0.02 0.05 -0.02 0.06 0.02 -0.03 0.04 0.04 -0.02 18 8 -0.02 0.05 0.02 0.06 -0.02 -0.03 -0.04 0.04 0.02 19 6 0.00 -0.11 0.00 0.02 0.00 0.01 0.00 -0.01 0.00 20 1 0.00 -0.32 0.00 0.05 0.00 -0.06 0.00 -0.28 0.00 21 1 0.00 0.03 0.00 0.01 0.00 0.00 0.00 0.05 0.00 22 1 0.07 -0.12 0.24 -0.13 0.09 -0.12 -0.01 -0.21 0.03 23 1 -0.07 -0.12 -0.24 -0.13 -0.09 -0.12 0.01 -0.21 -0.03 19 20 21 A A A Frequencies -- 954.6581 965.6290 966.1713 Red. masses -- 1.5860 2.2660 1.8365 Frc consts -- 0.8516 1.2449 1.0101 IR Inten -- 5.6411 0.9902 0.4454 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 -0.07 0.00 0.00 0.02 -0.09 0.01 0.08 2 6 0.00 0.02 0.01 -0.06 -0.08 0.04 -0.03 -0.04 -0.02 3 6 0.00 0.02 -0.01 -0.06 0.08 0.04 0.03 -0.04 0.02 4 6 0.12 0.00 0.07 0.00 0.00 0.02 0.10 0.01 -0.08 5 6 0.00 0.00 0.02 0.03 0.06 -0.03 -0.01 0.01 0.01 6 1 -0.02 -0.06 0.05 0.05 0.11 -0.05 -0.09 0.01 0.00 7 6 0.00 0.00 -0.02 0.03 -0.06 -0.03 0.01 0.01 -0.01 8 1 0.02 -0.06 -0.05 0.05 -0.11 -0.05 0.09 0.01 0.00 9 1 -0.02 0.01 0.01 -0.54 0.06 0.13 0.01 -0.03 0.00 10 1 0.02 0.01 -0.01 -0.54 -0.06 0.13 -0.01 -0.03 0.00 11 6 -0.03 0.00 -0.07 0.11 0.14 -0.06 -0.04 0.00 0.12 12 1 0.26 -0.03 -0.02 0.07 0.18 -0.02 -0.41 0.11 0.08 13 1 -0.16 -0.01 0.17 0.08 0.11 -0.04 0.11 0.04 -0.16 14 6 0.03 0.00 0.07 0.11 -0.14 -0.06 0.03 0.00 -0.12 15 1 -0.26 -0.03 0.02 0.08 -0.18 -0.02 0.41 0.11 -0.08 16 1 0.16 -0.01 -0.17 0.08 -0.11 -0.04 -0.11 0.04 0.16 17 8 -0.01 0.01 0.00 -0.01 -0.03 0.02 -0.01 0.03 0.01 18 8 0.01 0.01 0.00 -0.01 0.03 0.02 0.01 0.03 -0.01 19 6 0.00 -0.03 0.00 -0.05 0.00 -0.02 0.00 -0.07 0.00 20 1 0.00 -0.06 0.00 -0.09 0.00 0.22 0.00 -0.19 0.00 21 1 0.00 0.03 0.00 0.14 0.00 -0.04 0.00 0.07 0.00 22 1 -0.57 -0.10 0.07 -0.06 -0.09 0.09 -0.33 0.19 -0.24 23 1 0.57 -0.10 -0.07 -0.06 0.09 0.09 0.33 0.19 0.24 22 23 24 A A A Frequencies -- 988.4133 1000.2186 1034.7974 Red. masses -- 1.8864 1.7095 2.0030 Frc consts -- 1.0858 1.0077 1.2637 IR Inten -- 42.1144 14.3867 3.5095 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.02 -0.01 0.00 0.00 -0.01 -0.02 0.15 2 6 0.00 -0.02 0.00 0.04 0.01 -0.01 0.02 -0.11 -0.07 3 6 0.00 -0.02 0.00 0.04 -0.01 -0.01 0.02 0.11 -0.07 4 6 -0.05 0.01 -0.02 -0.01 0.00 0.00 -0.01 0.02 0.15 5 6 -0.07 0.01 -0.03 0.05 0.05 -0.02 0.00 0.02 -0.04 6 1 -0.35 -0.05 -0.01 0.04 0.02 -0.01 -0.14 0.40 -0.22 7 6 0.07 0.01 0.03 0.05 -0.05 -0.02 0.00 -0.02 -0.04 8 1 0.35 -0.05 0.01 0.04 -0.02 -0.01 -0.14 -0.40 -0.22 9 1 0.04 -0.02 0.03 0.08 -0.01 -0.10 0.13 0.10 -0.29 10 1 -0.04 -0.02 -0.03 0.08 0.01 -0.10 0.13 -0.10 -0.29 11 6 -0.04 0.00 -0.05 -0.05 -0.04 0.02 0.00 -0.02 -0.01 12 1 0.16 0.02 -0.01 -0.03 -0.04 0.01 0.16 -0.23 -0.08 13 1 -0.17 0.05 0.14 0.00 -0.09 0.00 -0.01 0.03 -0.03 14 6 0.04 0.00 0.05 -0.05 0.04 0.02 0.00 0.02 -0.01 15 1 -0.16 0.02 0.01 -0.03 0.04 0.01 0.16 0.23 -0.08 16 1 0.17 0.05 -0.14 0.00 0.09 0.00 -0.01 -0.03 -0.03 17 8 -0.03 0.08 0.01 0.01 -0.01 0.04 -0.01 -0.02 -0.01 18 8 0.03 0.08 -0.01 0.01 0.01 0.04 -0.01 0.02 -0.01 19 6 0.00 -0.18 0.00 -0.16 0.00 -0.10 -0.01 0.00 0.04 20 1 0.00 -0.61 0.00 -0.30 0.00 0.68 0.01 0.00 -0.06 21 1 0.00 0.23 0.00 0.53 0.00 -0.18 -0.10 0.00 0.04 22 1 0.20 0.06 -0.04 0.05 0.03 -0.02 0.00 0.13 0.07 23 1 -0.20 0.06 0.04 0.05 -0.03 -0.02 0.00 -0.13 0.07 25 26 27 A A A Frequencies -- 1049.6925 1061.9561 1067.8254 Red. masses -- 2.2866 1.6457 1.2987 Frc consts -- 1.4844 1.0935 0.8725 IR Inten -- 2.2695 2.9227 4.5759 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 -0.01 0.00 0.01 -0.01 0.01 0.01 2 6 -0.06 -0.02 -0.04 0.09 0.01 0.00 0.05 -0.01 -0.01 3 6 -0.06 0.02 -0.04 -0.09 0.01 0.00 -0.05 -0.01 0.01 4 6 0.00 0.00 0.05 0.01 0.00 -0.01 0.01 0.01 -0.01 5 6 -0.03 -0.09 0.06 0.06 0.02 -0.04 -0.05 0.01 0.00 6 1 -0.28 -0.24 0.12 0.00 0.24 -0.12 -0.25 -0.03 0.01 7 6 -0.03 0.09 0.06 -0.06 0.02 0.04 0.05 0.01 0.00 8 1 -0.28 0.24 0.12 0.00 0.24 0.12 0.25 -0.03 -0.01 9 1 0.03 0.02 0.04 -0.45 0.00 -0.04 -0.28 -0.01 0.06 10 1 0.03 -0.02 0.04 0.45 0.00 0.04 0.28 -0.01 -0.06 11 6 0.03 0.03 -0.03 0.09 -0.02 0.00 0.04 -0.01 -0.01 12 1 0.16 -0.20 -0.10 0.02 -0.18 -0.07 0.04 -0.10 -0.04 13 1 -0.16 0.30 0.06 0.16 -0.07 -0.10 0.04 -0.02 -0.03 14 6 0.03 -0.03 -0.03 -0.09 -0.02 0.00 -0.04 -0.01 0.01 15 1 0.16 0.20 -0.10 -0.02 -0.18 0.06 -0.04 -0.10 0.04 16 1 -0.16 -0.30 0.06 -0.16 -0.07 0.10 -0.04 -0.02 0.03 17 8 0.01 0.10 0.03 -0.06 0.00 0.01 0.03 0.04 0.02 18 8 0.01 -0.10 0.03 0.06 0.00 -0.01 -0.03 0.04 -0.02 19 6 0.08 0.00 -0.18 0.00 -0.04 0.00 0.00 -0.07 0.00 20 1 0.00 0.00 0.13 0.00 -0.19 0.00 0.00 0.42 0.00 21 1 0.35 0.00 -0.18 0.00 0.45 0.00 0.00 -0.68 0.00 22 1 -0.04 0.09 -0.02 -0.05 -0.02 0.01 -0.02 0.06 -0.05 23 1 -0.04 -0.09 -0.02 0.05 -0.02 -0.01 0.02 0.06 0.05 28 29 30 A A A Frequencies -- 1081.5722 1086.4971 1108.8077 Red. masses -- 2.9848 1.5280 1.5148 Frc consts -- 2.0572 1.0627 1.0973 IR Inten -- 14.0192 14.2711 40.4185 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.00 0.01 0.00 0.02 0.01 -0.03 2 6 -0.03 0.01 0.02 -0.02 0.02 -0.02 -0.07 0.01 0.03 3 6 0.03 0.01 -0.02 -0.02 -0.02 -0.02 -0.07 -0.01 0.03 4 6 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.02 -0.01 -0.03 5 6 0.19 0.01 -0.10 0.09 -0.04 -0.01 -0.05 -0.05 -0.01 6 1 0.07 -0.25 0.05 0.24 -0.16 0.06 0.04 0.38 -0.20 7 6 -0.19 0.01 0.10 0.09 0.04 -0.01 -0.05 0.05 -0.01 8 1 -0.06 -0.25 -0.05 0.24 0.16 0.06 0.04 -0.38 -0.20 9 1 0.29 0.01 -0.22 0.01 -0.02 0.19 0.30 -0.02 0.30 10 1 -0.29 0.01 0.23 0.01 0.02 0.19 0.30 0.02 0.30 11 6 0.00 0.02 0.01 -0.02 0.01 -0.02 0.04 -0.04 -0.02 12 1 -0.04 0.08 0.03 0.20 -0.29 -0.11 0.00 0.02 0.00 13 1 0.02 0.01 -0.02 -0.24 0.32 0.11 -0.08 0.14 0.04 14 6 0.00 0.02 -0.01 -0.02 -0.02 -0.02 0.04 0.04 -0.02 15 1 0.05 0.09 -0.03 0.20 0.29 -0.11 0.00 -0.02 0.00 16 1 -0.03 0.01 0.02 -0.24 -0.32 0.11 -0.08 -0.14 0.04 17 8 -0.09 0.06 0.08 -0.02 -0.06 -0.01 0.05 0.01 -0.01 18 8 0.09 0.06 -0.08 -0.02 0.06 -0.01 0.05 -0.01 -0.01 19 6 0.00 -0.18 0.00 -0.08 0.00 0.09 -0.07 0.00 0.02 20 1 0.00 0.56 0.00 -0.06 0.00 0.05 -0.07 0.00 0.12 21 1 0.00 -0.18 0.00 -0.15 0.00 0.08 0.06 0.00 0.00 22 1 0.02 -0.12 0.09 0.01 0.12 -0.09 -0.08 -0.22 0.12 23 1 -0.02 -0.12 -0.09 0.01 -0.12 -0.09 -0.08 0.22 0.12 31 32 33 A A A Frequencies -- 1115.2043 1115.5994 1144.4228 Red. masses -- 1.3618 1.3119 1.1291 Frc consts -- 0.9979 0.9620 0.8713 IR Inten -- 0.7015 0.9053 0.3439 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.02 0.03 0.00 -0.02 -0.01 2 6 0.05 0.03 -0.04 0.01 0.00 -0.06 -0.01 0.01 0.03 3 6 0.05 -0.02 -0.04 -0.01 -0.01 0.05 0.01 0.01 -0.03 4 6 0.00 -0.01 0.01 0.00 0.02 -0.03 0.00 -0.02 0.01 5 6 0.01 -0.04 0.00 0.04 -0.01 0.01 -0.04 0.00 0.01 6 1 -0.16 0.25 -0.13 0.02 -0.07 0.03 -0.04 0.19 -0.07 7 6 0.01 0.04 0.01 -0.04 -0.01 -0.01 0.04 0.00 -0.01 8 1 -0.16 -0.25 -0.12 -0.04 -0.10 -0.04 0.04 0.19 0.07 9 1 0.00 -0.03 0.37 -0.04 -0.02 0.39 -0.11 0.02 -0.42 10 1 -0.01 0.03 0.41 0.04 -0.02 -0.36 0.11 0.02 0.42 11 6 -0.04 0.08 0.04 -0.01 0.00 -0.08 -0.03 0.00 -0.03 12 1 -0.09 0.09 0.03 0.00 0.33 0.07 -0.12 0.32 0.08 13 1 0.06 -0.05 -0.03 0.12 -0.41 0.01 0.10 -0.27 -0.04 14 6 -0.04 -0.08 0.03 0.01 -0.01 0.09 0.03 0.00 0.03 15 1 -0.09 -0.12 0.04 -0.01 0.32 -0.06 0.12 0.32 -0.08 16 1 0.08 0.09 -0.03 -0.12 -0.41 -0.01 -0.10 -0.27 0.04 17 8 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 18 8 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 19 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 20 1 -0.01 0.00 0.02 0.00 0.06 0.00 0.00 -0.05 0.00 21 1 0.02 0.00 -0.01 0.00 0.06 0.00 0.00 -0.10 0.00 22 1 0.05 0.34 -0.26 0.02 0.18 -0.14 -0.01 -0.17 0.12 23 1 0.05 -0.36 -0.27 -0.02 0.15 0.11 0.01 -0.17 -0.12 34 35 36 A A A Frequencies -- 1145.2752 1156.0087 1183.9437 Red. masses -- 4.0500 1.7040 1.4839 Frc consts -- 3.1298 1.3417 1.2255 IR Inten -- 155.1644 6.3725 2.3064 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.04 -0.02 0.02 -0.01 0.00 0.00 0.00 2 6 0.03 -0.04 -0.02 0.12 0.02 0.00 0.05 0.03 -0.01 3 6 0.03 0.04 -0.02 0.12 -0.02 0.00 0.05 -0.03 -0.01 4 6 -0.01 0.02 0.04 -0.02 -0.02 -0.01 0.00 0.00 0.00 5 6 -0.18 -0.08 0.05 -0.08 0.06 0.00 0.02 0.02 -0.01 6 1 0.15 -0.36 0.16 -0.09 0.03 0.01 -0.08 0.03 -0.02 7 6 -0.18 0.08 0.05 -0.08 -0.06 -0.01 0.02 -0.02 -0.01 8 1 0.15 0.36 0.16 -0.09 -0.02 0.01 -0.08 -0.03 -0.02 9 1 -0.01 0.05 -0.29 -0.19 -0.04 0.24 0.30 0.00 -0.24 10 1 -0.01 -0.05 -0.29 -0.19 0.04 0.24 0.30 0.00 -0.24 11 6 0.00 0.09 0.01 -0.06 0.04 0.00 -0.04 0.13 0.01 12 1 -0.03 0.11 0.02 0.27 -0.35 -0.10 -0.15 0.26 0.06 13 1 0.07 -0.02 -0.03 -0.04 -0.02 0.03 -0.21 0.34 0.11 14 6 0.00 -0.09 0.01 -0.06 -0.04 0.00 -0.04 -0.13 0.01 15 1 -0.03 -0.11 0.02 0.27 0.35 -0.10 -0.15 -0.26 0.06 16 1 0.07 0.02 -0.03 -0.04 0.02 0.03 -0.21 -0.34 0.11 17 8 0.18 -0.03 -0.09 0.02 0.01 -0.01 -0.02 0.00 0.00 18 8 0.18 0.03 -0.09 0.02 -0.01 -0.01 -0.02 0.00 0.00 19 6 -0.19 0.00 0.12 0.01 0.00 -0.01 0.01 0.00 0.00 20 1 -0.13 0.00 0.13 0.02 0.00 -0.05 0.01 0.00 0.00 21 1 0.13 0.00 0.03 0.06 0.00 -0.02 -0.03 0.00 0.00 22 1 0.03 0.23 -0.12 0.08 -0.31 0.22 0.01 -0.20 0.15 23 1 0.03 -0.23 -0.12 0.08 0.31 0.22 0.01 0.20 0.15 37 38 39 A A A Frequencies -- 1194.8653 1214.0763 1216.3206 Red. masses -- 1.8942 1.6053 1.6121 Frc consts -- 1.5933 1.3942 1.4052 IR Inten -- 0.7865 9.8095 0.6463 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.04 2 6 0.16 -0.01 -0.01 0.02 -0.03 0.06 0.02 0.03 -0.05 3 6 -0.16 -0.01 0.01 0.02 0.03 0.06 -0.02 0.03 0.05 4 6 0.03 -0.01 -0.01 0.00 0.01 -0.01 0.01 0.01 -0.04 5 6 -0.02 0.03 -0.02 -0.09 0.05 -0.04 0.06 -0.10 0.08 6 1 -0.32 -0.17 0.06 0.57 0.08 -0.02 -0.11 0.51 -0.21 7 6 0.02 0.03 0.02 -0.08 -0.05 -0.04 -0.06 -0.10 -0.08 8 1 0.32 -0.17 -0.06 0.57 -0.08 -0.02 0.12 0.50 0.21 9 1 0.50 0.01 -0.18 0.16 0.03 -0.04 0.31 0.02 0.09 10 1 -0.50 0.01 0.18 0.16 -0.03 -0.04 -0.31 0.02 -0.09 11 6 0.08 0.00 -0.03 0.00 0.02 -0.01 0.01 0.01 -0.01 12 1 -0.08 0.11 0.01 0.09 -0.03 -0.01 0.06 -0.06 -0.02 13 1 0.08 -0.02 -0.05 -0.05 0.10 0.01 -0.01 0.03 0.02 14 6 -0.08 0.00 0.03 0.00 -0.02 -0.01 -0.01 0.01 0.01 15 1 0.08 0.11 -0.01 0.09 0.03 -0.01 -0.06 -0.06 0.02 16 1 -0.08 -0.02 0.05 -0.05 -0.10 0.01 0.01 0.03 -0.02 17 8 0.01 -0.03 -0.03 -0.03 0.05 0.04 -0.01 0.03 0.01 18 8 -0.01 -0.03 0.03 -0.03 -0.05 0.04 0.01 0.03 -0.01 19 6 0.00 0.04 0.00 0.06 0.00 -0.05 0.00 -0.01 0.00 20 1 0.00 0.00 0.00 0.04 0.00 -0.05 0.00 -0.10 0.00 21 1 0.00 0.14 0.00 0.05 0.00 -0.03 0.00 -0.28 0.00 22 1 -0.04 0.00 -0.01 0.04 0.24 -0.18 0.00 -0.05 0.02 23 1 0.04 0.00 0.01 0.04 -0.24 -0.18 0.00 -0.06 -0.03 40 41 42 A A A Frequencies -- 1232.1704 1234.2052 1266.0054 Red. masses -- 1.6106 1.8894 1.4284 Frc consts -- 1.4407 1.6957 1.3489 IR Inten -- 3.6677 3.3457 0.0048 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 0.05 0.02 2 6 0.07 0.00 0.07 -0.01 -0.05 0.06 0.00 -0.01 0.12 3 6 -0.07 0.00 -0.07 -0.01 0.05 0.06 0.00 -0.01 -0.12 4 6 0.01 0.00 0.03 0.00 0.00 -0.01 0.00 0.05 -0.02 5 6 -0.08 -0.01 -0.05 -0.02 0.16 -0.01 0.00 -0.01 -0.02 6 1 0.51 0.05 -0.03 -0.41 -0.17 0.11 -0.26 0.04 -0.04 7 6 0.08 0.00 0.05 -0.02 -0.16 -0.01 0.00 -0.01 0.02 8 1 -0.50 0.05 0.03 -0.42 0.17 0.10 0.26 0.04 0.04 9 1 0.16 -0.01 0.23 0.21 0.03 0.22 0.00 -0.03 0.39 10 1 -0.16 0.00 -0.23 0.21 -0.03 0.21 -0.01 -0.02 -0.39 11 6 0.03 0.00 0.00 0.02 -0.05 -0.02 -0.02 -0.01 0.03 12 1 -0.12 0.04 0.00 -0.03 0.06 0.01 -0.02 0.08 0.05 13 1 0.04 -0.05 -0.01 -0.15 0.17 0.10 0.07 0.01 -0.12 14 6 -0.03 0.00 0.00 0.02 0.05 -0.02 0.02 -0.01 -0.03 15 1 0.12 0.04 0.00 -0.03 -0.06 0.01 0.01 0.08 -0.05 16 1 -0.04 -0.05 0.01 -0.15 -0.18 0.10 -0.08 0.01 0.13 17 8 -0.04 0.03 0.05 0.02 -0.03 -0.03 0.02 -0.01 -0.02 18 8 0.04 0.03 -0.05 0.02 0.03 -0.03 -0.02 -0.01 0.02 19 6 0.00 -0.03 0.00 0.00 0.00 0.03 0.00 -0.01 0.00 20 1 0.00 -0.31 0.00 0.04 0.00 -0.13 0.00 0.18 0.00 21 1 0.00 -0.36 0.00 0.07 0.00 0.00 0.00 0.20 0.00 22 1 -0.02 -0.03 0.04 0.02 0.22 -0.17 -0.03 -0.34 0.27 23 1 0.02 -0.02 -0.04 0.02 -0.22 -0.17 0.03 -0.34 -0.27 43 44 45 A A A Frequencies -- 1269.7784 1284.4790 1290.7142 Red. masses -- 1.6486 1.1250 1.1235 Frc consts -- 1.5661 1.0936 1.1028 IR Inten -- 9.3043 19.2528 3.7721 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 0.00 0.02 0.02 0.00 0.00 0.01 2 6 -0.10 0.01 -0.06 -0.02 -0.01 0.00 0.00 0.00 -0.02 3 6 -0.10 -0.01 -0.07 0.02 -0.01 0.00 0.00 0.00 -0.02 4 6 0.01 0.00 0.02 0.00 0.02 -0.02 0.00 0.00 0.01 5 6 0.02 0.07 0.02 -0.01 -0.01 0.01 0.02 -0.01 0.00 6 1 0.10 -0.14 0.10 0.01 0.01 0.00 0.06 0.01 -0.01 7 6 0.02 -0.07 0.02 0.01 -0.01 -0.01 0.02 0.01 0.00 8 1 0.10 0.14 0.10 -0.01 0.01 0.00 0.06 -0.01 -0.01 9 1 0.43 -0.01 0.14 -0.01 -0.01 0.02 -0.02 0.00 0.03 10 1 0.43 0.01 0.14 0.01 -0.01 -0.02 -0.02 0.00 0.03 11 6 0.00 0.09 0.02 0.04 0.03 -0.02 -0.01 -0.01 0.01 12 1 0.08 -0.17 -0.06 -0.42 -0.16 -0.14 0.05 0.09 0.05 13 1 0.25 -0.30 -0.13 -0.18 -0.17 0.42 0.02 0.07 -0.09 14 6 0.00 -0.09 0.02 -0.04 0.03 0.02 -0.01 0.01 0.01 15 1 0.09 0.17 -0.06 0.42 -0.16 0.14 0.05 -0.09 0.05 16 1 0.25 0.30 -0.13 0.18 -0.17 -0.42 0.02 -0.07 -0.09 17 8 0.00 -0.01 0.00 0.01 0.00 -0.01 -0.01 0.01 0.01 18 8 0.00 0.01 0.00 -0.01 0.00 0.01 -0.01 -0.01 0.01 19 6 0.01 0.00 0.00 0.00 -0.03 0.00 -0.06 0.00 0.05 20 1 0.02 0.00 -0.04 0.00 0.15 0.00 0.12 0.00 -0.65 21 1 0.02 0.00 0.00 0.00 0.14 0.00 0.70 0.00 -0.10 22 1 -0.05 -0.10 0.08 0.00 -0.10 0.07 -0.01 -0.03 0.03 23 1 -0.05 0.09 0.08 0.00 -0.10 -0.07 -0.01 0.03 0.03 46 47 48 A A A Frequencies -- 1293.3405 1293.8480 1296.3151 Red. masses -- 1.6060 1.1331 1.6178 Frc consts -- 1.5828 1.1176 1.6018 IR Inten -- 6.3652 22.7972 0.2829 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.08 0.00 0.00 -0.01 0.01 -0.03 -0.07 2 6 -0.02 -0.02 -0.04 0.00 0.01 0.03 -0.01 0.00 0.07 3 6 0.02 -0.02 0.04 0.00 -0.01 0.03 0.01 0.00 -0.07 4 6 0.00 0.04 -0.08 0.00 0.00 -0.01 -0.01 -0.03 0.07 5 6 0.06 0.04 -0.02 0.01 -0.01 -0.01 0.06 0.02 -0.02 6 1 -0.08 -0.15 0.07 -0.03 0.04 -0.03 -0.29 -0.04 0.01 7 6 -0.06 0.04 0.02 0.01 0.01 -0.01 -0.06 0.02 0.02 8 1 0.08 -0.15 -0.07 -0.02 -0.05 -0.03 0.29 -0.04 -0.01 9 1 -0.14 -0.02 0.00 0.00 0.00 -0.08 0.04 -0.01 0.04 10 1 0.14 -0.02 0.00 0.00 0.00 -0.08 -0.04 -0.01 -0.04 11 6 0.03 -0.03 -0.02 0.04 0.04 -0.02 -0.04 0.07 0.03 12 1 -0.07 0.14 0.04 -0.34 -0.28 -0.17 -0.05 -0.28 -0.11 13 1 -0.12 0.18 0.06 -0.13 -0.25 0.39 0.13 -0.34 0.04 14 6 -0.04 -0.03 0.02 0.04 -0.04 -0.02 0.04 0.07 -0.03 15 1 0.08 0.13 -0.04 -0.33 0.28 -0.17 0.05 -0.28 0.11 16 1 0.12 0.17 -0.08 -0.12 0.26 0.39 -0.13 -0.34 -0.04 17 8 -0.04 -0.02 0.01 -0.01 0.00 0.00 -0.02 -0.02 0.00 18 8 0.04 -0.02 -0.01 0.00 0.00 0.00 0.02 -0.02 0.00 19 6 0.00 0.11 0.00 -0.02 0.00 0.01 0.00 0.09 0.00 20 1 0.00 -0.52 0.01 0.03 -0.01 -0.16 0.00 -0.38 0.00 21 1 -0.01 -0.48 0.00 0.18 -0.01 -0.03 0.00 -0.33 0.00 22 1 -0.01 -0.26 0.17 0.01 0.03 -0.03 0.01 0.15 -0.08 23 1 0.01 -0.26 -0.17 0.01 -0.03 -0.03 -0.01 0.15 0.08 49 50 51 A A A Frequencies -- 1312.0860 1332.5389 1746.1953 Red. masses -- 1.7611 1.7895 8.3664 Frc consts -- 1.7863 1.8722 15.0306 IR Inten -- 19.8431 16.6974 0.0081 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.06 -0.01 0.05 0.10 0.00 0.57 0.05 2 6 -0.03 0.05 0.14 0.02 -0.06 -0.08 0.00 -0.04 0.00 3 6 -0.03 -0.05 0.14 -0.02 -0.06 0.08 0.00 0.04 0.00 4 6 0.01 0.00 -0.06 0.01 0.05 -0.10 0.00 -0.57 0.05 5 6 0.03 -0.04 -0.01 -0.04 0.02 0.00 0.00 0.01 0.00 6 1 -0.27 0.12 -0.08 0.18 -0.08 0.04 0.01 -0.01 0.01 7 6 0.03 0.04 -0.01 0.04 0.02 0.00 0.00 -0.01 0.00 8 1 -0.27 -0.12 -0.08 -0.18 -0.08 -0.04 0.01 0.01 0.01 9 1 0.08 -0.02 -0.31 0.08 -0.03 -0.11 0.02 -0.01 -0.24 10 1 0.08 0.02 -0.31 -0.08 -0.03 0.11 0.02 0.01 -0.24 11 6 -0.03 0.06 -0.01 -0.07 0.07 0.02 0.00 -0.01 0.00 12 1 0.39 -0.16 -0.03 0.27 -0.33 -0.09 -0.01 0.01 0.00 13 1 0.13 -0.04 -0.18 0.18 -0.28 -0.10 0.00 0.01 0.00 14 6 -0.03 -0.06 -0.01 0.07 0.07 -0.02 0.00 0.01 0.00 15 1 0.39 0.16 -0.03 -0.27 -0.33 0.09 -0.01 -0.01 0.00 16 1 0.13 0.04 -0.18 -0.18 -0.28 0.10 0.00 -0.01 0.00 17 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.06 0.00 0.03 0.00 0.00 0.00 0.00 21 1 0.07 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 22 1 0.00 0.11 -0.13 -0.02 -0.26 0.15 0.03 -0.15 -0.29 23 1 0.00 -0.11 -0.13 0.02 -0.26 -0.15 0.03 0.15 -0.29 52 53 54 A A A Frequencies -- 2660.4362 2666.6246 2688.6745 Red. masses -- 1.0896 1.0812 1.0921 Frc consts -- 4.5438 4.5299 4.6515 IR Inten -- 22.5270 0.1326 66.9286 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.01 0.00 0.01 0.02 0.00 -0.03 -0.06 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 0.03 -0.06 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 -0.02 0.00 -0.05 -0.03 0.00 -0.06 12 1 0.00 0.00 0.00 -0.08 -0.19 0.46 -0.08 -0.19 0.46 13 1 0.00 0.00 0.00 0.40 0.18 0.24 0.39 0.18 0.23 14 6 0.00 0.00 0.00 0.02 0.00 0.05 -0.03 0.00 -0.06 15 1 0.00 0.00 0.00 0.07 -0.19 -0.46 -0.07 0.19 0.46 16 1 0.00 0.00 0.00 -0.40 0.18 -0.24 0.39 -0.18 0.23 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.05 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.48 0.00 -0.08 0.00 0.00 0.00 0.01 0.00 0.00 21 1 -0.13 0.00 -0.86 0.00 0.00 0.00 0.00 0.00 -0.01 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 55 56 57 A A A Frequencies -- 2695.8860 2702.5171 2705.3181 Red. masses -- 1.0673 1.0613 1.0496 Frc consts -- 4.5704 4.5670 4.5260 IR Inten -- 17.4203 69.6246 41.3027 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.02 0.04 0.00 -0.02 -0.04 0.00 -0.01 -0.02 6 1 0.02 -0.28 -0.64 -0.02 0.25 0.57 -0.01 0.13 0.29 7 6 0.00 0.03 -0.05 0.00 0.02 -0.04 0.00 0.01 -0.02 8 1 -0.03 -0.28 0.65 -0.02 -0.25 0.56 -0.01 -0.13 0.28 9 1 0.00 0.04 0.00 0.00 0.07 0.00 0.00 0.07 0.00 10 1 0.00 0.04 0.00 0.00 -0.07 0.00 0.00 -0.07 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.01 -0.01 -0.01 0.03 0.00 0.00 0.01 13 1 0.02 0.01 0.01 0.04 0.02 0.02 0.02 0.01 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 -0.01 -0.01 0.01 0.03 0.00 0.00 0.01 16 1 -0.02 0.01 -0.01 0.04 -0.02 0.02 0.02 -0.01 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.02 0.00 -0.01 -0.05 0.00 0.02 20 1 0.00 0.00 0.00 -0.38 0.00 -0.09 0.75 0.00 0.18 21 1 0.00 0.00 0.00 0.05 0.00 0.24 -0.09 0.00 -0.43 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 58 59 60 A A A Frequencies -- 2717.6354 2719.0904 2748.0856 Red. masses -- 1.0675 1.0683 1.0519 Frc consts -- 4.6451 4.6535 4.6806 IR Inten -- 97.7832 1.2621 27.2955 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 -0.05 0.00 0.00 -0.05 0.00 0.01 0.00 0.00 3 6 0.00 -0.05 0.00 0.00 0.05 0.00 -0.01 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 1 0.00 0.02 0.04 0.00 0.04 0.09 0.00 0.00 0.01 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.02 -0.04 0.00 -0.04 0.09 0.00 0.00 -0.01 9 1 -0.01 0.71 0.03 0.01 -0.68 -0.03 0.00 0.04 0.00 10 1 0.01 0.69 -0.03 0.01 0.70 -0.03 0.00 0.04 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 0.01 12 1 0.00 -0.01 0.03 0.00 0.02 -0.04 0.05 0.17 -0.46 13 1 -0.02 -0.01 -0.01 0.03 0.02 0.02 0.39 0.17 0.26 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 -0.01 15 1 0.00 -0.01 -0.03 0.00 -0.02 -0.05 -0.05 0.17 0.47 16 1 0.02 -0.01 0.01 0.03 -0.02 0.02 -0.39 0.17 -0.27 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.04 0.00 0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 22 1 0.00 -0.02 -0.03 0.00 0.04 0.05 0.00 0.00 0.00 23 1 0.00 -0.02 0.03 0.00 -0.04 0.05 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2748.7353 2765.9722 2778.5936 Red. masses -- 1.0451 1.0715 1.0846 Frc consts -- 4.6524 4.8299 4.9338 IR Inten -- 55.9936 93.8004 73.7267 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.04 -0.04 0.00 0.04 -0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.04 0.04 0.00 -0.04 -0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 -0.01 9 1 0.00 -0.06 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 10 1 0.00 0.06 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 11 6 0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.05 -0.17 0.46 0.00 0.00 0.00 0.00 0.01 -0.02 13 1 -0.39 -0.17 -0.27 0.00 0.00 0.00 0.02 0.01 0.01 14 6 0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.04 0.17 0.46 0.00 0.00 0.00 0.00 -0.01 -0.02 16 1 -0.39 0.17 -0.27 0.00 0.00 0.00 0.02 -0.01 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.02 0.03 0.05 -0.42 -0.56 -0.05 0.42 0.56 23 1 0.00 -0.02 0.03 -0.05 -0.42 0.56 -0.05 -0.42 0.56 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 890.399711543.821271700.00773 X 0.99970 0.00002 -0.02441 Y -0.00001 1.00000 0.00006 Z 0.02441 -0.00006 0.99970 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09728 0.05610 0.05095 Rotational constants (GHZ): 2.02689 1.16901 1.06161 Zero-point vibrational energy 485019.4 (Joules/Mol) 115.92241 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 145.93 266.60 322.44 343.85 456.91 (Kelvin) 507.16 540.83 657.94 759.21 847.71 894.37 992.63 1084.59 1132.36 1201.16 1285.62 1312.61 1330.37 1373.54 1389.32 1390.10 1422.10 1439.09 1488.84 1510.27 1527.92 1536.36 1556.14 1563.23 1595.32 1604.53 1605.10 1646.57 1647.79 1663.24 1703.43 1719.14 1746.78 1750.01 1772.82 1775.74 1821.50 1826.93 1848.08 1857.05 1860.83 1861.56 1865.11 1887.80 1917.22 2512.38 3827.77 3836.67 3868.40 3878.77 3888.31 3892.34 3910.07 3912.16 3953.88 3954.81 3979.61 3997.77 Zero-point correction= 0.184734 (Hartree/Particle) Thermal correction to Energy= 0.193003 Thermal correction to Enthalpy= 0.193948 Thermal correction to Gibbs Free Energy= 0.151865 Sum of electronic and zero-point Energies= 0.070677 Sum of electronic and thermal Energies= 0.078946 Sum of electronic and thermal Enthalpies= 0.079890 Sum of electronic and thermal Free Energies= 0.037808 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.111 34.989 88.571 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.237 Vibrational 119.334 29.027 18.366 Vibration 1 0.604 1.948 3.427 Vibration 2 0.631 1.860 2.274 Vibration 3 0.649 1.804 1.926 Vibration 4 0.657 1.781 1.810 Vibration 5 0.704 1.640 1.323 Vibration 6 0.729 1.570 1.155 Vibration 7 0.747 1.521 1.056 Vibration 8 0.815 1.345 0.774 Vibration 9 0.883 1.189 0.592 Vibration 10 0.946 1.055 0.469 Q Log10(Q) Ln(Q) Total Bot 0.140332D-69 -69.852843 -160.842114 Total V=0 0.131454D+16 15.118773 34.812262 Vib (Bot) 0.347869D-83 -83.458585 -192.170493 Vib (Bot) 1 0.202287D+01 0.305968 0.704517 Vib (Bot) 2 0.108193D+01 0.034198 0.078743 Vib (Bot) 3 0.881089D+00 -0.054980 -0.126596 Vib (Bot) 4 0.820832D+00 -0.085746 -0.197437 Vib (Bot) 5 0.592804D+00 -0.227089 -0.522891 Vib (Bot) 6 0.522566D+00 -0.281859 -0.649003 Vib (Bot) 7 0.482378D+00 -0.316613 -0.729028 Vib (Bot) 8 0.372775D+00 -0.428553 -0.986779 Vib (Bot) 9 0.303735D+00 -0.517506 -1.191601 Vib (Bot) 10 0.256245D+00 -0.591345 -1.361621 Vib (V=0) 0.325860D+02 1.513031 3.483883 Vib (V=0) 1 0.258375D+01 0.412250 0.949241 Vib (V=0) 2 0.169187D+01 0.228368 0.525837 Vib (V=0) 3 0.151307D+01 0.179860 0.414143 Vib (V=0) 4 0.146113D+01 0.164688 0.379208 Vib (V=0) 5 0.127551D+01 0.105684 0.243347 Vib (V=0) 6 0.122324D+01 0.087512 0.201503 Vib (V=0) 7 0.119476D+01 0.077280 0.177943 Vib (V=0) 8 0.112367D+01 0.050638 0.116598 Vib (V=0) 9 0.108503D+01 0.035440 0.081603 Vib (V=0) 10 0.106184D+01 0.026058 0.060001 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547221D+06 5.738163 13.212608 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051959 -0.000007255 0.000026644 2 6 0.000046461 -0.000016666 0.000015422 3 6 0.000032247 -0.000003379 0.000020879 4 6 0.000001744 0.000032053 -0.000034112 5 6 -0.000005559 0.000044910 -0.000019126 6 1 0.000008861 -0.000014741 0.000017963 7 6 -0.000027057 -0.000039538 0.000044625 8 1 0.000017784 -0.000001550 -0.000000525 9 1 0.000004751 0.000016623 -0.000000684 10 1 -0.000008899 -0.000016050 0.000011482 11 6 -0.000038955 -0.000003968 -0.000000701 12 1 0.000016234 0.000004134 -0.000003885 13 1 0.000006670 -0.000005202 0.000003238 14 6 0.000000158 0.000021538 -0.000000731 15 1 -0.000005301 -0.000007210 0.000002495 16 1 -0.000006101 0.000001394 -0.000005478 17 8 0.000009484 -0.000000114 -0.000026842 18 8 -0.000032186 -0.000010805 -0.000064071 19 6 0.000009599 -0.000000422 0.000005852 20 1 -0.000010390 0.000011086 0.000009529 21 1 0.000031475 -0.000004742 0.000001566 22 1 -0.000001355 0.000002713 0.000003824 23 1 0.000002293 -0.000002808 -0.000007365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064071 RMS 0.000020280 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048918 RMS 0.000009141 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 --- 0.00222 0.00425 0.00589 0.01009 0.01393 Eigenvalues --- 0.01802 0.02047 0.02282 0.02393 0.03021 Eigenvalues --- 0.03059 0.03171 0.03240 0.03744 0.03915 Eigenvalues --- 0.03940 0.04088 0.04771 0.04967 0.05627 Eigenvalues --- 0.05807 0.06162 0.06203 0.06533 0.07037 Eigenvalues --- 0.07176 0.07192 0.07644 0.07919 0.08490 Eigenvalues --- 0.08999 0.09543 0.09741 0.09755 0.10039 Eigenvalues --- 0.14220 0.16118 0.18073 0.22177 0.23158 Eigenvalues --- 0.23589 0.24648 0.25112 0.25211 0.25389 Eigenvalues --- 0.25393 0.25541 0.25613 0.25893 0.26698 Eigenvalues --- 0.27424 0.28017 0.29396 0.30040 0.30077 Eigenvalues --- 0.30579 0.31563 0.33297 0.33946 0.34235 Eigenvalues --- 0.42127 0.46281 0.64218 Angle between quadratic step and forces= 76.93 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042385 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86164 0.00003 0.00000 0.00011 0.00011 2.86175 R2 2.53476 0.00003 0.00000 0.00006 0.00006 2.53482 R3 2.03749 0.00000 0.00000 -0.00002 -0.00002 2.03747 R4 2.93531 0.00002 0.00000 -0.00002 -0.00002 2.93529 R5 2.09212 0.00002 0.00000 0.00007 0.00007 2.09219 R6 2.93752 0.00000 0.00000 0.00000 0.00000 2.93752 R7 2.86166 0.00002 0.00000 0.00009 0.00009 2.86175 R8 2.93529 0.00002 0.00000 0.00000 0.00000 2.93529 R9 2.09214 0.00002 0.00000 0.00005 0.00005 2.09219 R10 2.93754 0.00000 0.00000 -0.00002 -0.00002 2.93752 R11 2.03748 0.00000 0.00000 -0.00001 -0.00001 2.03747 R12 2.09004 0.00002 0.00000 0.00012 0.00012 2.09015 R13 2.94571 -0.00002 0.00000 -0.00017 -0.00017 2.94554 R14 2.72889 0.00002 0.00000 0.00004 0.00004 2.72893 R15 2.09009 0.00002 0.00000 0.00006 0.00006 2.09015 R16 2.72872 0.00005 0.00000 0.00020 0.00020 2.72893 R17 2.08380 0.00001 0.00000 0.00008 0.00008 2.08388 R18 2.08715 -0.00001 0.00000 -0.00004 -0.00004 2.08711 R19 2.92261 0.00000 0.00000 -0.00006 -0.00006 2.92255 R20 2.08389 0.00000 0.00000 -0.00001 -0.00001 2.08388 R21 2.08708 0.00000 0.00000 0.00003 0.00003 2.08711 R22 2.72117 -0.00001 0.00000 -0.00005 -0.00005 2.72112 R23 2.72121 -0.00003 0.00000 -0.00009 -0.00009 2.72112 R24 2.07531 -0.00002 0.00000 -0.00005 -0.00005 2.07526 R25 2.07695 -0.00003 0.00000 -0.00009 -0.00009 2.07685 A1 2.00112 -0.00001 0.00000 -0.00004 -0.00004 2.00108 A2 2.07703 0.00000 0.00000 0.00003 0.00003 2.07706 A3 2.20504 0.00000 0.00000 0.00001 0.00001 2.20505 A4 1.90129 0.00000 0.00000 0.00008 0.00008 1.90137 A5 1.95857 0.00000 0.00000 0.00003 0.00003 1.95860 A6 1.87254 -0.00001 0.00000 -0.00024 -0.00024 1.87230 A7 1.92722 0.00000 0.00000 0.00002 0.00002 1.92724 A8 1.85025 0.00000 0.00000 0.00016 0.00016 1.85041 A9 1.94973 0.00000 0.00000 -0.00004 -0.00004 1.94969 A10 1.90151 0.00000 0.00000 -0.00014 -0.00014 1.90137 A11 1.95862 0.00000 0.00000 -0.00002 -0.00002 1.95860 A12 1.87224 0.00000 0.00000 0.00006 0.00006 1.87230 A13 1.92716 0.00000 0.00000 0.00008 0.00008 1.92724 A14 1.85036 0.00000 0.00000 0.00005 0.00005 1.85041 A15 1.94972 0.00000 0.00000 -0.00003 -0.00003 1.94969 A16 2.00109 -0.00001 0.00000 -0.00001 -0.00001 2.00108 A17 2.20504 0.00000 0.00000 0.00001 0.00001 2.20505 A18 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A19 1.95572 -0.00001 0.00000 -0.00017 -0.00017 1.95555 A20 1.91417 0.00000 0.00000 0.00005 0.00005 1.91422 A21 1.94902 0.00001 0.00000 0.00014 0.00014 1.94916 A22 1.99408 0.00000 0.00000 0.00005 0.00005 1.99413 A23 1.81341 0.00000 0.00000 -0.00005 -0.00005 1.81336 A24 1.83184 -0.00001 0.00000 -0.00001 -0.00001 1.83183 A25 1.91421 0.00001 0.00000 0.00001 0.00001 1.91422 A26 1.95548 0.00000 0.00000 0.00008 0.00008 1.95555 A27 1.94930 0.00000 0.00000 -0.00014 -0.00014 1.94916 A28 1.99409 0.00000 0.00000 0.00003 0.00003 1.99413 A29 1.83176 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UNCLE SOL A VICTOR VICTROLA AND RECORDS WHILE HE LIVED PRESENTED TO HIM UPON THE AUSPICIOUS OCCASION OF HIS DECEASE A SCRUMPTIOUS NOT TO MENTION SPLENDIFEROUS FUNERAL WITH TALL BOYS IN BLACK GLOVES AND FLOWERS AND EVERYTHING AND I REMEMBER WE ALL CRIED LIKE THE MISSOURI WHEN MY UNCLE SOL'S COFFIN LURCHED BECAUSE SOMEBODY PRESSED A BUTTON (AND DOWN WENT MY UNCLE SOL AND STARTED A WORM FARM) E. E. CUMMINGS Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 11:09:52 2018.