Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4576. 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 07-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2 -exo-prod-pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.09598 0.66558 -0.00871 C -3.0962 2.00668 -0.00842 C -2.9053 2.63324 -1.3693 C -1.61349 2.10795 -2.05573 C -1.61322 0.56569 -2.05603 C -2.90491 0.03975 -1.36989 H -3.29708 0.02994 0.841 H -3.29751 2.64188 0.84157 H -2.90552 3.73766 -1.32285 H -0.71566 2.50078 -1.54865 H -0.71527 0.17297 -1.54907 H -2.90494 -1.06468 -1.32405 H -1.5697 0.18125 -3.09177 H -1.57014 2.4928 -3.09132 C -6.05789 1.33623 -1.16357 C -4.11743 0.55663 -2.26914 C -4.11762 2.11667 -2.26878 H -5.91032 1.33599 -0.07467 H -4.10067 0.08226 -3.26517 H -4.10096 2.5915 -3.26461 H -7.1019 1.33618 -1.50597 O -5.41452 2.49187 -1.73603 O -5.41426 0.18098 -1.73655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3411 estimate D2E/DX2 ! ! R2 R(1,6) 1.5103 estimate D2E/DX2 ! ! R3 R(1,7) 1.08 estimate D2E/DX2 ! ! R4 R(2,3) 1.5103 estimate D2E/DX2 ! ! R5 R(2,8) 1.08 estimate D2E/DX2 ! ! R6 R(3,4) 1.5543 estimate D2E/DX2 ! ! R7 R(3,9) 1.1054 estimate D2E/DX2 ! ! R8 R(3,17) 1.5955 estimate D2E/DX2 ! ! R9 R(4,5) 1.5423 estimate D2E/DX2 ! ! R10 R(4,10) 1.1034 estimate D2E/DX2 ! ! R11 R(4,14) 1.1056 estimate D2E/DX2 ! ! R12 R(5,6) 1.5543 estimate D2E/DX2 ! ! R13 R(5,11) 1.1034 estimate D2E/DX2 ! ! R14 R(5,13) 1.1056 estimate D2E/DX2 ! ! R15 R(6,12) 1.1054 estimate D2E/DX2 ! ! R16 R(6,16) 1.5956 estimate D2E/DX2 ! ! R17 R(15,18) 1.0989 estimate D2E/DX2 ! ! R18 R(15,21) 1.0987 estimate D2E/DX2 ! ! R19 R(15,22) 1.4412 estimate D2E/DX2 ! ! R20 R(15,23) 1.4412 estimate D2E/DX2 ! ! R21 R(16,17) 1.56 estimate D2E/DX2 ! ! R22 R(16,19) 1.1034 estimate D2E/DX2 ! ! R23 R(16,23) 1.4514 estimate D2E/DX2 ! ! R24 R(17,20) 1.1034 estimate D2E/DX2 ! ! R25 R(17,22) 1.4514 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.4935 estimate D2E/DX2 ! ! A2 A(2,1,7) 126.0388 estimate D2E/DX2 ! ! A3 A(6,1,7) 119.2583 estimate D2E/DX2 ! ! A4 A(1,2,3) 114.4968 estimate D2E/DX2 ! ! A5 A(1,2,8) 126.0383 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.2557 estimate D2E/DX2 ! ! A7 A(2,3,4) 111.271 estimate D2E/DX2 ! ! A8 A(2,3,9) 112.1232 estimate D2E/DX2 ! ! A9 A(2,3,17) 106.1185 estimate D2E/DX2 ! ! A10 A(4,3,9) 110.8782 estimate D2E/DX2 ! ! A11 A(4,3,17) 105.8497 estimate D2E/DX2 ! ! A12 A(9,3,17) 110.3058 estimate D2E/DX2 ! ! A13 A(3,4,5) 109.7669 estimate D2E/DX2 ! ! A14 A(3,4,10) 110.6702 estimate D2E/DX2 ! ! A15 A(3,4,14) 109.1833 estimate D2E/DX2 ! ! A16 A(5,4,10) 110.8521 estimate D2E/DX2 ! ! A17 A(5,4,14) 110.3584 estimate D2E/DX2 ! ! A18 A(10,4,14) 105.9391 estimate D2E/DX2 ! ! A19 A(4,5,6) 109.7635 estimate D2E/DX2 ! ! A20 A(4,5,11) 110.8525 estimate D2E/DX2 ! ! A21 A(4,5,13) 110.359 estimate D2E/DX2 ! ! A22 A(6,5,11) 110.6731 estimate D2E/DX2 ! ! A23 A(6,5,13) 109.183 estimate D2E/DX2 ! ! A24 A(11,5,13) 105.9391 estimate D2E/DX2 ! ! A25 A(1,6,5) 111.2711 estimate D2E/DX2 ! ! A26 A(1,6,12) 112.1256 estimate D2E/DX2 ! ! A27 A(1,6,16) 106.1149 estimate D2E/DX2 ! ! A28 A(5,6,12) 110.8798 estimate D2E/DX2 ! ! A29 A(5,6,16) 105.8496 estimate D2E/DX2 ! ! A30 A(12,6,16) 110.3048 estimate D2E/DX2 ! ! A31 A(18,15,21) 115.8753 estimate D2E/DX2 ! ! A32 A(18,15,22) 109.5013 estimate D2E/DX2 ! ! A33 A(18,15,23) 109.5007 estimate D2E/DX2 ! ! A34 A(21,15,22) 107.4831 estimate D2E/DX2 ! ! A35 A(21,15,23) 107.4825 estimate D2E/DX2 ! ! A36 A(22,15,23) 106.5867 estimate D2E/DX2 ! ! A37 A(6,16,17) 108.8991 estimate D2E/DX2 ! ! A38 A(6,16,19) 110.9737 estimate D2E/DX2 ! ! A39 A(6,16,23) 112.8512 estimate D2E/DX2 ! ! A40 A(17,16,19) 115.4765 estimate D2E/DX2 ! ! A41 A(17,16,23) 104.9889 estimate D2E/DX2 ! ! A42 A(19,16,23) 103.5061 estimate D2E/DX2 ! ! A43 A(3,17,16) 108.8933 estimate D2E/DX2 ! ! A44 A(3,17,20) 110.9779 estimate D2E/DX2 ! ! A45 A(3,17,22) 112.85 estimate D2E/DX2 ! ! A46 A(16,17,20) 115.4769 estimate D2E/DX2 ! ! A47 A(16,17,22) 104.9931 estimate D2E/DX2 ! ! A48 A(20,17,22) 103.5044 estimate D2E/DX2 ! ! A49 A(15,22,17) 109.7183 estimate D2E/DX2 ! ! A50 A(15,23,16) 109.7212 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0021 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 174.6671 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -174.6687 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.0005 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 54.8231 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.6535 estimate D2E/DX2 ! ! D7 D(2,1,6,16) -59.8565 estimate D2E/DX2 ! ! D8 D(7,1,6,5) -130.1193 estimate D2E/DX2 ! ! D9 D(7,1,6,12) -5.2888 estimate D2E/DX2 ! ! D10 D(7,1,6,16) 115.2011 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -54.8157 estimate D2E/DX2 ! ! D12 D(1,2,3,9) -179.6421 estimate D2E/DX2 ! ! D13 D(1,2,3,17) 59.8658 estimate D2E/DX2 ! ! D14 D(8,2,3,4) 130.1241 estimate D2E/DX2 ! ! D15 D(8,2,3,9) 5.2977 estimate D2E/DX2 ! ! D16 D(8,2,3,17) -115.1944 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 52.2124 estimate D2E/DX2 ! ! D18 D(2,3,4,10) -70.461 estimate D2E/DX2 ! ! D19 D(2,3,4,14) 173.306 estimate D2E/DX2 ! ! D20 D(9,3,4,5) 177.7347 estimate D2E/DX2 ! ! D21 D(9,3,4,10) 55.0613 estimate D2E/DX2 ! ! D22 D(9,3,4,14) -61.1717 estimate D2E/DX2 ! ! D23 D(17,3,4,5) -62.636 estimate D2E/DX2 ! ! D24 D(17,3,4,10) 174.6906 estimate D2E/DX2 ! ! D25 D(17,3,4,14) 58.4575 estimate D2E/DX2 ! ! D26 D(2,3,17,16) -56.2834 estimate D2E/DX2 ! ! D27 D(2,3,17,20) 175.5362 estimate D2E/DX2 ! ! D28 D(2,3,17,22) 59.8803 estimate D2E/DX2 ! ! D29 D(4,3,17,16) 62.0494 estimate D2E/DX2 ! ! D30 D(4,3,17,20) -66.131 estimate D2E/DX2 ! ! D31 D(4,3,17,22) 178.2132 estimate D2E/DX2 ! ! D32 D(9,3,17,16) -177.946 estimate D2E/DX2 ! ! D33 D(9,3,17,20) 53.8736 estimate D2E/DX2 ! ! D34 D(9,3,17,22) -61.7823 estimate D2E/DX2 ! ! D35 D(3,4,5,6) 0.004 estimate D2E/DX2 ! ! D36 D(3,4,5,11) -122.5632 estimate D2E/DX2 ! ! D37 D(3,4,5,13) 120.3851 estimate D2E/DX2 ! ! D38 D(10,4,5,6) 122.5696 estimate D2E/DX2 ! ! D39 D(10,4,5,11) 0.0024 estimate D2E/DX2 ! ! D40 D(10,4,5,13) -117.0493 estimate D2E/DX2 ! ! D41 D(14,4,5,6) -120.3792 estimate D2E/DX2 ! ! D42 D(14,4,5,11) 117.0535 estimate D2E/DX2 ! ! D43 D(14,4,5,13) 0.0018 estimate D2E/DX2 ! ! D44 D(4,5,6,1) -52.2219 estimate D2E/DX2 ! ! D45 D(4,5,6,12) -177.7487 estimate D2E/DX2 ! ! D46 D(4,5,6,16) 62.6224 estimate D2E/DX2 ! ! D47 D(11,5,6,1) 70.4516 estimate D2E/DX2 ! ! D48 D(11,5,6,12) -55.0752 estimate D2E/DX2 ! ! D49 D(11,5,6,16) -174.7041 estimate D2E/DX2 ! ! D50 D(13,5,6,1) -173.3138 estimate D2E/DX2 ! ! D51 D(13,5,6,12) 61.1594 estimate D2E/DX2 ! ! D52 D(13,5,6,16) -58.4696 estimate D2E/DX2 ! ! D53 D(1,6,16,17) 56.2855 estimate D2E/DX2 ! ! D54 D(1,6,16,19) -175.5334 estimate D2E/DX2 ! ! D55 D(1,6,16,23) -59.8774 estimate D2E/DX2 ! ! D56 D(5,6,16,17) -62.0458 estimate D2E/DX2 ! ! D57 D(5,6,16,19) 66.1353 estimate D2E/DX2 ! ! D58 D(5,6,16,23) -178.2087 estimate D2E/DX2 ! ! D59 D(12,6,16,17) 177.9483 estimate D2E/DX2 ! ! D60 D(12,6,16,19) -53.8705 estimate D2E/DX2 ! ! D61 D(12,6,16,23) 61.7854 estimate D2E/DX2 ! ! D62 D(18,15,22,17) 98.4926 estimate D2E/DX2 ! ! D63 D(21,15,22,17) -134.8561 estimate D2E/DX2 ! ! D64 D(23,15,22,17) -19.8663 estimate D2E/DX2 ! ! D65 D(18,15,23,16) -98.4922 estimate D2E/DX2 ! ! D66 D(21,15,23,16) 134.8574 estimate D2E/DX2 ! ! D67 D(22,15,23,16) 19.8672 estimate D2E/DX2 ! ! D68 D(6,16,17,3) -0.0018 estimate D2E/DX2 ! ! D69 D(6,16,17,20) 125.6056 estimate D2E/DX2 ! ! D70 D(6,16,17,22) -121.1034 estimate D2E/DX2 ! ! D71 D(19,16,17,3) -125.6079 estimate D2E/DX2 ! ! D72 D(19,16,17,20) -0.0006 estimate D2E/DX2 ! ! D73 D(19,16,17,22) 113.2905 estimate D2E/DX2 ! ! D74 D(23,16,17,3) 121.1019 estimate D2E/DX2 ! ! D75 D(23,16,17,20) -113.2908 estimate D2E/DX2 ! ! D76 D(23,16,17,22) 0.0002 estimate D2E/DX2 ! ! D77 D(6,16,23,15) 106.3309 estimate D2E/DX2 ! ! D78 D(17,16,23,15) -12.1391 estimate D2E/DX2 ! ! D79 D(19,16,23,15) -133.6234 estimate D2E/DX2 ! ! D80 D(3,17,22,15) -106.3264 estimate D2E/DX2 ! ! D81 D(16,17,22,15) 12.1386 estimate D2E/DX2 ! ! D82 D(20,17,22,15) 133.6244 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 -3.095975 0.665578 -0.008713 2 6 0 -3.096202 2.006682 -0.008425 3 6 0 -2.905303 2.633243 -1.369304 4 6 0 -1.613490 2.107946 -2.055731 5 6 0 -1.613215 0.565688 -2.056034 6 6 0 -2.904910 0.039752 -1.369893 7 1 0 -3.297077 0.029938 0.840998 8 1 0 -3.297513 2.641882 0.841567 9 1 0 -2.905517 3.737661 -1.322849 10 1 0 -0.715659 2.500779 -1.548648 11 1 0 -0.715267 0.172969 -1.549069 12 1 0 -2.904935 -1.064683 -1.324051 13 1 0 -1.569699 0.181247 -3.091767 14 1 0 -1.570144 2.492799 -3.091318 15 6 0 -6.057885 1.336228 -1.163571 16 6 0 -4.117425 0.556633 -2.269137 17 6 0 -4.117615 2.116667 -2.268783 18 1 0 -5.910315 1.335993 -0.074674 19 1 0 -4.100665 0.082262 -3.265174 20 1 0 -4.100961 2.591503 -3.264606 21 1 0 -7.101899 1.336181 -1.505967 22 8 0 -5.414521 2.491869 -1.736032 23 8 0 -5.414258 0.180979 -1.736555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341104 0.000000 3 C 2.399848 1.510302 0.000000 4 C 2.910064 2.529852 1.554317 0.000000 5 C 2.529838 2.910054 2.532957 1.542258 0.000000 6 C 1.510290 2.399792 2.593491 2.532897 1.554308 7 H 1.080041 2.160876 3.437458 3.942540 3.393407 8 H 2.160873 1.080042 2.245407 3.393428 3.942529 9 H 3.346778 2.181825 1.105395 2.205090 3.502716 10 H 3.377168 2.878090 2.200966 1.103427 2.192630 11 H 2.878043 3.377120 3.298715 2.192635 1.103428 12 H 2.181837 3.346750 3.698203 3.502679 2.205096 13 H 3.474092 3.894794 3.280701 2.188026 1.105636 14 H 3.894785 3.474103 2.183508 1.105636 2.188018 15 C 3.249058 3.248913 3.415164 4.598276 4.598403 16 C 2.482891 2.873388 2.567343 2.953270 2.513277 17 C 2.873556 2.482861 1.595498 2.513187 2.953442 18 H 2.893841 2.893690 3.519804 4.794080 4.794187 19 H 3.457484 3.913918 3.395691 3.428146 2.807691 20 H 3.914080 3.457495 2.241319 2.807618 3.428331 21 H 4.328846 4.328719 4.394595 5.569605 5.569729 22 O 3.419741 2.931661 2.539813 3.833724 4.273465 23 O 2.931674 3.419504 3.527510 4.273279 3.833797 6 7 8 9 10 6 C 0.000000 7 H 2.245424 0.000000 8 H 3.437408 2.611944 0.000000 9 H 3.698208 4.310773 2.457456 0.000000 10 H 3.298701 4.298742 3.521222 2.525142 0.000000 11 H 2.200997 3.521168 4.298682 4.189916 2.327810 12 H 1.105386 2.457521 4.310759 4.802344 4.189975 13 H 2.183497 4.298066 4.950877 4.190652 2.913903 14 H 3.280601 4.950868 4.298094 2.541729 1.763530 15 C 3.415358 3.653321 3.653076 3.966065 5.481226 16 C 1.595618 3.259343 3.833666 3.533146 3.983820 17 C 2.567534 3.833857 3.259248 2.234188 3.498491 18 H 3.519985 3.061576 3.061303 4.044102 5.523928 19 H 2.241367 4.184392 4.905306 4.308474 4.500439 20 H 3.395866 4.905490 4.184343 2.552094 3.796447 21 H 4.394765 4.657380 4.657158 4.838415 6.491700 22 O 3.527759 4.145571 3.338899 2.831575 4.702605 23 O 2.539924 3.339019 4.145282 4.372061 5.243435 11 12 13 14 15 11 H 0.000000 12 H 2.525284 0.000000 13 H 1.763530 2.541656 0.000000 14 H 2.913925 4.190534 2.311552 0.000000 15 C 5.481364 3.966260 5.019535 5.019331 0.000000 16 C 3.498625 2.234275 2.703432 3.303538 2.365466 17 C 3.983958 3.533284 3.303790 2.703266 2.365423 18 H 5.524037 4.044317 5.410844 5.410677 1.098851 19 H 3.796599 2.552099 2.538830 3.499207 3.133668 20 H 4.500589 4.308588 3.499499 2.538662 3.133626 21 H 6.491840 4.838569 5.869742 5.869533 1.098727 22 O 5.243590 4.372278 4.686112 4.076277 1.441227 23 O 4.702737 2.831702 4.076424 4.685841 1.441238 16 17 18 19 20 16 C 0.000000 17 C 1.560034 0.000000 18 H 2.938967 2.938935 0.000000 19 H 1.103358 2.265367 3.876334 0.000000 20 H 2.265375 1.103363 3.876304 2.509241 0.000000 21 H 3.177611 3.177577 1.862383 3.697909 3.697874 22 O 2.389937 1.451401 2.083740 3.141767 2.017896 23 O 1.451391 2.389861 2.083741 2.017907 3.141706 21 22 23 21 H 0.000000 22 O 2.058103 0.000000 23 O 2.058105 2.310890 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 0.552461 -0.670778 1.486752 2 6 0 0.552282 0.670326 1.486898 3 6 0 0.774301 1.296739 0.130680 4 6 0 2.081463 0.771321 -0.525950 5 6 0 2.081682 -0.770937 -0.526089 6 6 0 0.774601 -1.296752 0.130365 7 1 0 0.331940 -1.306322 2.331704 8 1 0 0.331597 1.305622 2.331995 9 1 0 0.773069 2.401162 0.177005 10 1 0 2.967470 1.164172 0.001507 11 1 0 2.967776 -1.163638 0.001333 12 1 0 0.773482 -2.401182 0.176308 13 1 0 2.148874 -1.155486 -1.560515 14 1 0 2.148513 1.156066 -1.560313 15 6 0 -2.382217 -0.000133 0.264344 16 6 0 -0.416996 -0.779917 -0.796445 17 6 0 -0.417130 0.780117 -0.796255 18 1 0 -2.259605 -0.000261 1.356333 19 1 0 -0.377465 -1.254392 -1.791789 20 1 0 -0.377672 1.254849 -1.791485 21 1 0 -3.418122 -0.000175 -0.101855 22 8 0 -1.725873 1.155424 -0.293362 23 8 0 -1.725693 -1.155466 -0.293642 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0263298 1.1436440 1.0414449 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.043999385940 -1.267586537342 2.809554664731 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 1.043661688922 1.266732795726 2.809829406028 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 1.463216114518 2.450481880104 0.246948854281 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 3.933394741975 1.457586338590 -0.993901997486 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 3.933808229658 -1.456858969125 -0.994164072609 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 C6 Shell 6 SP 6 bf 21 - 24 1.463783681925 -2.450505951817 0.246355004464 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 H7 Shell 7 S 6 bf 25 - 25 0.627274815700 -2.468591505154 4.406281191429 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 H8 Shell 8 S 6 bf 26 - 26 0.626628301965 2.467267442111 4.406831825850 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 1.460888115924 4.537538509321 0.334490099877 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 5.607705719163 2.199966753590 0.002847333130 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 H11 Shell 11 S 6 bf 29 - 29 5.608284658360 -2.198956719799 0.002519414376 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 H12 Shell 12 S 6 bf 30 - 30 1.461668602583 -4.537576668472 0.333173798383 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 31 - 31 4.060782456245 -2.183552558819 -2.948946844581 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 H14 Shell 14 S 6 bf 32 - 32 4.060100920792 2.184647756614 -2.948565173067 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 C15 Shell 15 SP 6 bf 33 - 36 -4.501737694440 -0.000251535129 0.499537941472 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 C16 Shell 16 SP 6 bf 37 - 40 -0.788008134669 -1.473829713016 -1.505062257934 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 C17 Shell 17 SP 6 bf 41 - 44 -0.788261869914 1.474207370001 -1.504703596183 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 H18 Shell 18 S 6 bf 45 - 45 -4.270035179182 -0.000493764031 2.563098106822 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 H19 Shell 19 S 6 bf 46 - 46 -0.713305851494 -2.370456674248 -3.385989815938 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 H20 Shell 20 S 6 bf 47 - 47 -0.713695764436 2.371321720783 -3.385415140358 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 48 - 48 -6.459313997591 -0.000331187846 -0.192477533899 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 O22 Shell 22 SP 6 bf 49 - 52 -3.261427952237 2.183434835718 -0.554373447084 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 O23 Shell 23 SP 6 bf 53 - 56 -3.261087005454 -2.183514482219 -0.554902920742 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 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 386.4837576977 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) = -0.110043941840 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9971 ********************************************************************** 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 -- -1.15196 -1.10110 -1.04003 -0.96369 -0.95439 Alpha occ. eigenvalues -- -0.95437 -0.85496 -0.79929 -0.77421 -0.76761 Alpha occ. eigenvalues -- -0.66142 -0.63444 -0.63422 -0.61579 -0.58677 Alpha occ. eigenvalues -- -0.56043 -0.54102 -0.52006 -0.51136 -0.51011 Alpha occ. eigenvalues -- -0.48927 -0.48171 -0.47211 -0.46778 -0.44339 Alpha occ. eigenvalues -- -0.41942 -0.41720 -0.37980 -0.37708 -0.34916 Alpha virt. eigenvalues -- 0.03725 0.05851 0.08009 0.10917 0.12280 Alpha virt. eigenvalues -- 0.12303 0.13310 0.13351 0.13755 0.15157 Alpha virt. eigenvalues -- 0.15418 0.16534 0.17105 0.18977 0.19056 Alpha virt. eigenvalues -- 0.19581 0.19895 0.20335 0.20923 0.20987 Alpha virt. eigenvalues -- 0.21268 0.22431 0.22568 0.22770 0.22794 Alpha virt. eigenvalues -- 0.23098 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.15196 -1.10110 -1.04003 -0.96369 -0.95439 1 1 C 1S 0.18346 -0.24114 0.03372 0.46501 -0.14011 2 1PX -0.00499 -0.02828 -0.00399 -0.01651 -0.02484 3 1PY 0.04436 -0.05682 -0.02609 0.14794 0.12674 4 1PZ -0.07468 0.08112 -0.01967 0.02927 0.07201 5 2 C 1S 0.18347 -0.24114 -0.03370 0.46481 0.17962 6 1PX -0.00498 -0.02830 0.00400 -0.01648 0.00056 7 1PY -0.04433 0.05679 -0.02611 -0.14810 0.11639 8 1PZ -0.07470 0.08113 0.01967 0.02934 -0.07696 9 3 C 1S 0.21814 -0.28132 -0.09398 0.02246 0.41184 10 1PX -0.03387 -0.04381 0.03619 -0.04174 -0.03925 11 1PY -0.07349 0.08104 -0.00682 -0.03096 0.03037 12 1PZ -0.00779 -0.00176 0.01083 0.18351 -0.01335 13 4 C 1S 0.14868 -0.29179 -0.02534 -0.24536 0.09942 14 1PX -0.05321 0.06412 0.01398 -0.01479 -0.08839 15 1PY -0.02612 0.04875 -0.01595 0.04336 0.14988 16 1PZ 0.01950 -0.03146 -0.00366 0.06000 0.03120 17 5 C 1S 0.14866 -0.29178 0.02534 -0.24507 -0.33270 18 1PX -0.05320 0.06413 -0.01397 -0.01487 0.05097 19 1PY 0.02611 -0.04874 -0.01595 -0.04354 0.10143 20 1PZ 0.01951 -0.03147 0.00365 0.06003 -0.02810 21 6 C 1S 0.21809 -0.28131 0.09397 0.02300 -0.40155 22 1PX -0.03386 -0.04379 -0.03619 -0.04174 -0.06589 23 1PY 0.07348 -0.08105 -0.00681 0.03086 0.03106 24 1PZ -0.00776 -0.00179 -0.01082 0.18350 0.01379 25 7 H 1S 0.05025 -0.06647 0.01646 0.18617 -0.07203 26 8 H 1S 0.05026 -0.06647 -0.01646 0.18607 0.08727 27 9 H 1S 0.06802 -0.09043 -0.04696 -0.00140 0.20106 28 10 H 1S 0.05016 -0.10918 -0.01021 -0.09491 0.04374 29 11 H 1S 0.05016 -0.10918 0.01021 -0.09478 -0.15577 30 12 H 1S 0.06801 -0.09043 0.04695 -0.00114 -0.19687 31 13 H 1S 0.05691 -0.11146 0.01336 -0.13576 -0.15490 32 14 H 1S 0.05691 -0.11146 -0.01336 -0.13590 0.05611 33 15 C 1S 0.26943 0.27164 0.00001 0.16339 -0.13638 34 1PX 0.13723 0.08276 0.00002 -0.01792 0.01556 35 1PY 0.00003 0.00002 -0.25611 0.00007 -0.10580 36 1PZ -0.08327 -0.07917 -0.00003 0.02948 -0.00041 37 16 C 1S 0.32794 -0.05371 0.17760 -0.20070 -0.05470 38 1PX -0.06481 -0.17555 -0.11868 0.00433 -0.10814 39 1PY 0.06927 -0.00146 -0.09825 -0.02278 0.10724 40 1PZ 0.07522 -0.00544 0.05644 0.07142 -0.03358 41 17 C 1S 0.32798 -0.05371 -0.17758 -0.20092 0.27673 42 1PX -0.06479 -0.17557 0.11867 0.00419 0.08965 43 1PY -0.06928 0.00144 -0.09824 0.02264 0.08048 44 1PZ 0.07521 -0.00544 -0.05646 0.07139 0.02251 45 18 H 1S 0.09521 0.08480 0.00000 0.09306 -0.05819 46 19 H 1S 0.10467 -0.02698 0.07254 -0.11857 -0.03800 47 20 H 1S 0.10468 -0.02698 -0.07254 -0.11868 0.13417 48 21 H 1S 0.07642 0.09570 0.00000 0.07473 -0.06674 49 22 O 1S 0.37616 0.33180 -0.61269 -0.01921 -0.16945 50 1PX 0.08164 -0.02219 -0.07223 -0.09102 0.15527 51 1PY -0.16649 -0.13054 0.08032 -0.02521 0.06377 52 1PZ 0.00396 0.01890 -0.00210 0.07498 -0.07021 53 23 O 1S 0.37613 0.33177 0.61273 -0.01942 0.13672 54 1PX 0.08161 -0.02221 0.07223 -0.09092 -0.00436 55 1PY 0.16649 0.13052 0.08034 0.02513 0.00630 56 1PZ 0.00400 0.01893 0.00211 0.07495 -0.01295 6 7 8 9 10 O O O O O Eigenvalues -- -0.95437 -0.85496 -0.79929 -0.77421 -0.76761 1 1 C 1S -0.11179 -0.11625 -0.06929 -0.15519 -0.31807 2 1PX 0.02799 -0.02125 -0.02543 0.03403 0.01582 3 1PY 0.03126 -0.04623 0.05074 -0.18446 0.22918 4 1PZ 0.03439 -0.05860 0.00400 -0.19467 0.00549 5 2 C 1S 0.00665 -0.11629 0.06931 -0.15514 0.31808 6 1PX 0.03740 -0.02127 0.02541 0.03399 -0.01588 7 1PY 0.05881 0.04621 0.05069 0.18455 0.22917 8 1PZ -0.02079 -0.05858 -0.00395 -0.19462 -0.00542 9 3 C 1S 0.13679 0.08030 0.05631 0.35227 0.10160 10 1PX 0.14675 -0.07457 0.18195 -0.00560 -0.11899 11 1PY 0.01230 -0.01686 0.00792 0.12426 0.00991 12 1PZ -0.00530 -0.07300 0.07106 0.01670 0.24019 13 4 C 1S 0.39440 -0.13906 0.22750 -0.12096 -0.29229 14 1PX 0.02465 -0.08786 0.02058 -0.14608 -0.03583 15 1PY -0.01877 0.03841 0.12411 0.12108 -0.15473 16 1PZ 0.00694 -0.00706 0.02158 0.09209 0.05879 17 5 C 1S 0.23432 -0.13902 -0.22748 -0.12098 0.29231 18 1PX 0.07624 -0.08785 -0.02058 -0.14606 0.03590 19 1PY 0.11188 -0.03846 0.12415 -0.12112 -0.15468 20 1PZ -0.01502 -0.00706 -0.02158 0.09204 -0.05883 21 6 C 1S -0.16451 0.08037 -0.05641 0.35226 -0.10165 22 1PX 0.13687 -0.07455 -0.18194 -0.00562 0.11898 23 1PY 0.01049 0.01685 0.00797 -0.12427 0.01003 24 1PZ 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0.00000 0.00000 0.86760 49 22 O 1S 0.00000 0.00000 0.00000 1.86067 50 1PX 0.00000 0.00000 0.00000 0.00000 1.37384 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 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.43370 52 1PZ 0.00000 1.81931 53 23 O 1S 0.00000 0.00000 1.86066 54 1PX 0.00000 0.00000 0.00000 1.37383 55 1PY 0.00000 0.00000 0.00000 0.00000 1.43378 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 1PZ 1.81925 Gross orbital populations: 1 1 1 C 1S 1.11699 2 1PX 1.00942 3 1PY 1.01105 4 1PZ 1.02283 5 2 C 1S 1.11699 6 1PX 1.00942 7 1PY 1.01103 8 1PZ 1.02284 9 3 C 1S 1.10446 10 1PX 0.95782 11 1PY 1.07423 12 1PZ 0.97782 13 4 C 1S 1.09342 14 1PX 1.05345 15 1PY 1.00358 16 1PZ 1.12071 17 5 C 1S 1.09342 18 1PX 1.05346 19 1PY 1.00356 20 1PZ 1.12072 21 6 C 1S 1.10448 22 1PX 0.95781 23 1PY 1.07421 24 1PZ 0.97781 25 7 H 1S 0.85344 26 8 H 1S 0.85345 27 9 H 1S 0.86254 28 10 H 1S 0.85778 29 11 H 1S 0.85778 30 12 H 1S 0.86255 31 13 H 1S 0.86831 32 14 H 1S 0.86831 33 15 C 1S 1.12135 34 1PX 0.96305 35 1PY 0.68312 36 1PZ 1.00176 37 16 C 1S 1.13551 38 1PX 0.79510 39 1PY 0.96452 40 1PZ 1.00473 41 17 C 1S 1.13549 42 1PX 0.79508 43 1PY 0.96458 44 1PZ 1.00471 45 18 H 1S 0.88461 46 19 H 1S 0.86405 47 20 H 1S 0.86404 48 21 H 1S 0.86760 49 22 O 1S 1.86067 50 1PX 1.37384 51 1PY 1.43370 52 1PZ 1.81931 53 23 O 1S 1.86066 54 1PX 1.37383 55 1PY 1.43378 56 1PZ 1.81925 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.160278 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.160274 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.114330 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.271157 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.271159 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.114305 7 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853445 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853448 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862542 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857781 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.857777 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862548 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 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 H 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 0.868309 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.868310 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.769274 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.899860 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.899866 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.884611 19 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.864050 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.864041 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.867604 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.487511 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.487521 Mulliken charges: 1 1 C -0.160278 2 C -0.160274 3 C -0.114330 4 C -0.271157 5 C -0.271159 6 C -0.114305 7 H 0.146555 8 H 0.146552 9 H 0.137458 10 H 0.142219 11 H 0.142223 12 H 0.137452 13 H 0.131691 14 H 0.131690 15 C 0.230726 16 C 0.100140 17 C 0.100134 18 H 0.115389 19 H 0.135950 20 H 0.135959 21 H 0.132396 22 O -0.487511 23 O -0.487521 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013723 2 C -0.013722 3 C 0.023128 4 C 0.002753 5 C 0.002754 6 C 0.023147 15 C 0.478512 16 C 0.236090 17 C 0.236093 22 O -0.487511 23 O -0.487521 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0427 Y= 0.0002 Z= -0.2268 Tot= 2.0553 N-N= 3.864837576977D+02 E-N=-6.967170801620D+02 KE=-3.760217764549D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.151958 -1.079465 2 O -1.101099 -1.063404 3 O -1.040034 -0.872282 4 O -0.963688 -0.990391 5 O -0.954395 -0.973438 6 O -0.954373 -0.951687 7 O -0.854964 -0.812493 8 O -0.799291 -0.758077 9 O -0.774206 -0.784119 10 O -0.767611 -0.804125 11 O -0.661419 -0.662237 12 O -0.634442 -0.599141 13 O -0.634223 -0.624098 14 O -0.615788 -0.571179 15 O -0.586771 -0.568535 16 O -0.560431 -0.552829 17 O -0.541025 -0.537413 18 O -0.520060 -0.504002 19 O -0.511364 -0.496184 20 O -0.510113 -0.468760 21 O -0.489269 -0.490226 22 O -0.481710 -0.501704 23 O -0.472107 -0.402082 24 O -0.467783 -0.452062 25 O -0.443392 -0.414594 26 O -0.419418 -0.422386 27 O -0.417197 -0.437467 28 O -0.379798 -0.362511 29 O -0.377085 -0.322757 30 O -0.349157 -0.321440 31 V 0.037253 -0.293943 32 V 0.058514 -0.202418 33 V 0.080094 -0.169629 34 V 0.109173 -0.205271 35 V 0.122799 -0.179744 36 V 0.123028 -0.233687 37 V 0.133098 -0.226181 38 V 0.133506 -0.208045 39 V 0.137552 -0.208626 40 V 0.151566 -0.194485 41 V 0.154184 -0.244051 42 V 0.165339 -0.125519 43 V 0.171053 -0.227555 44 V 0.189775 -0.271924 45 V 0.190559 -0.274676 46 V 0.195814 -0.269075 47 V 0.198952 -0.243403 48 V 0.203346 -0.253106 49 V 0.209231 -0.259924 50 V 0.209869 -0.275020 51 V 0.212681 -0.248910 52 V 0.224309 -0.266161 53 V 0.225684 -0.255015 54 V 0.227701 -0.244071 55 V 0.227942 -0.257521 56 V 0.230983 -0.230314 Total kinetic energy from orbitals=-3.760217764549D+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 0.001007712 0.000155293 -0.001088209 2 6 0.001012436 -0.000147328 -0.001080727 3 6 -0.014920500 -0.001986241 -0.008297813 4 6 -0.005227258 0.000124503 0.001268138 5 6 -0.005240397 -0.000121200 0.001265581 6 6 -0.014954728 0.002004894 -0.008318202 7 1 0.002783065 -0.000043621 -0.000348240 8 1 0.002782723 0.000044318 -0.000347189 9 1 -0.001052568 0.000132737 -0.000524032 10 1 -0.001513448 -0.000036835 0.001552781 11 1 -0.001516665 0.000034889 0.001553871 12 1 -0.001054434 -0.000131891 -0.000525082 13 1 0.000949898 -0.000188797 0.000492840 14 1 0.000949537 0.000189653 0.000492988 15 6 0.005484513 -0.000003014 -0.001029205 16 6 0.008205263 -0.000540657 0.008648426 17 6 0.008194757 0.000523754 0.008637395 18 1 0.000295917 0.000000060 -0.000054774 19 1 0.000284448 0.000954107 -0.000122720 20 1 0.000285004 -0.000955386 -0.000123802 21 1 0.000454469 -0.000000297 -0.000220141 22 8 0.006397442 -0.000929675 -0.000918264 23 8 0.006392814 0.000920735 -0.000913623 ------------------------------------------------------------------- Cartesian Forces: Max 0.014954728 RMS 0.003971262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017929060 RMS 0.002726542 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 --- 0.00358 0.00611 0.01221 0.01253 0.01652 Eigenvalues --- 0.01905 0.01936 0.02777 0.03134 0.03638 Eigenvalues --- 0.03988 0.04314 0.04481 0.04871 0.04915 Eigenvalues --- 0.05050 0.05107 0.05565 0.06792 0.07237 Eigenvalues --- 0.07523 0.07568 0.07829 0.07846 0.07987 Eigenvalues --- 0.08402 0.08850 0.10046 0.10130 0.10162 Eigenvalues --- 0.11419 0.11850 0.12237 0.15771 0.15938 Eigenvalues --- 0.16677 0.18714 0.20493 0.21933 0.23218 Eigenvalues --- 0.24443 0.25519 0.26008 0.27551 0.28351 Eigenvalues --- 0.30434 0.33066 0.33066 0.33093 0.33093 Eigenvalues --- 0.33306 0.33306 0.33313 0.33314 0.33809 Eigenvalues --- 0.33823 0.35336 0.35844 0.35989 0.35989 Eigenvalues --- 0.38245 0.38841 0.51041 RFO step: Lambda=-6.60976017D-03 EMin= 3.57552270D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03495554 RMS(Int)= 0.00063434 Iteration 2 RMS(Cart)= 0.00069204 RMS(Int)= 0.00012703 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00012703 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53432 0.00017 0.00000 0.00164 0.00176 2.53608 R2 2.85403 -0.00165 0.00000 -0.00416 -0.00411 2.84992 R3 2.04098 -0.00077 0.00000 -0.00209 -0.00209 2.03889 R4 2.85406 -0.00166 0.00000 -0.00418 -0.00413 2.84992 R5 2.04098 -0.00077 0.00000 -0.00209 -0.00209 2.03889 R6 2.93723 -0.00668 0.00000 -0.02117 -0.02126 2.91597 R7 2.08889 0.00011 0.00000 0.00033 0.00033 2.08922 R8 3.01505 -0.01789 0.00000 -0.07612 -0.07608 2.93897 R9 2.91445 -0.00089 0.00000 0.00468 0.00443 2.91887 R10 2.08518 -0.00053 0.00000 -0.00156 -0.00156 2.08361 R11 2.08935 -0.00036 0.00000 -0.00106 -0.00106 2.08829 R12 2.93722 -0.00668 0.00000 -0.02117 -0.02126 2.91596 R13 2.08518 -0.00053 0.00000 -0.00157 -0.00157 2.08361 R14 2.08935 -0.00036 0.00000 -0.00106 -0.00106 2.08829 R15 2.08888 0.00011 0.00000 0.00033 0.00033 2.08920 R16 3.01528 -0.01793 0.00000 -0.07635 -0.07631 2.93897 R17 2.07653 -0.00001 0.00000 -0.00004 -0.00004 2.07649 R18 2.07629 -0.00036 0.00000 -0.00105 -0.00105 2.07524 R19 2.72352 -0.00229 0.00000 -0.00634 -0.00635 2.71717 R20 2.72354 -0.00230 0.00000 -0.00636 -0.00637 2.71717 R21 2.94804 -0.00152 0.00000 -0.01538 -0.01524 2.93280 R22 2.08504 -0.00030 0.00000 -0.00087 -0.00087 2.08418 R23 2.74273 -0.00910 0.00000 -0.02331 -0.02330 2.71943 R24 2.08505 -0.00030 0.00000 -0.00087 -0.00087 2.08419 R25 2.74275 -0.00911 0.00000 -0.02331 -0.02331 2.71944 A1 1.99829 -0.00028 0.00000 0.00349 0.00307 2.00136 A2 2.19979 0.00047 0.00000 0.00314 0.00278 2.20257 A3 2.08145 -0.00022 0.00000 -0.00253 -0.00290 2.07855 A4 1.99835 -0.00028 0.00000 0.00344 0.00302 2.00137 A5 2.19978 0.00047 0.00000 0.00315 0.00279 2.20257 A6 2.08140 -0.00021 0.00000 -0.00251 -0.00288 2.07853 A7 1.94204 -0.00232 0.00000 -0.03541 -0.03525 1.90680 A8 1.95692 0.00017 0.00000 0.00829 0.00819 1.96511 A9 1.85212 0.00198 0.00000 0.02218 0.02175 1.87386 A10 1.93519 0.00086 0.00000 0.01009 0.01000 1.94519 A11 1.84742 -0.00168 0.00000 -0.00826 -0.00801 1.83942 A12 1.92520 0.00095 0.00000 0.00283 0.00273 1.92793 A13 1.91579 0.00049 0.00000 0.00464 0.00436 1.92016 A14 1.93156 -0.00176 0.00000 -0.02252 -0.02247 1.90909 A15 1.90561 0.00079 0.00000 0.01233 0.01231 1.91792 A16 1.93473 0.00126 0.00000 -0.00395 -0.00396 1.93078 A17 1.92612 -0.00108 0.00000 0.00693 0.00683 1.93295 A18 1.84899 0.00027 0.00000 0.00274 0.00281 1.85179 A19 1.91573 0.00050 0.00000 0.00470 0.00442 1.92016 A20 1.93474 0.00125 0.00000 -0.00398 -0.00398 1.93076 A21 1.92613 -0.00108 0.00000 0.00694 0.00684 1.93297 A22 1.93161 -0.00176 0.00000 -0.02257 -0.02252 1.90909 A23 1.90560 0.00079 0.00000 0.01234 0.01232 1.91793 A24 1.84899 0.00027 0.00000 0.00274 0.00280 1.85179 A25 1.94205 -0.00233 0.00000 -0.03542 -0.03525 1.90680 A26 1.95696 0.00018 0.00000 0.00829 0.00819 1.96515 A27 1.85205 0.00199 0.00000 0.02223 0.02180 1.87385 A28 1.93522 0.00086 0.00000 0.01009 0.01000 1.94522 A29 1.84742 -0.00167 0.00000 -0.00824 -0.00799 1.83943 A30 1.92518 0.00094 0.00000 0.00277 0.00268 1.92786 A31 2.02241 0.00035 0.00000 0.00208 0.00209 2.02449 A32 1.91116 -0.00007 0.00000 0.00264 0.00267 1.91383 A33 1.91115 -0.00007 0.00000 0.00265 0.00267 1.91382 A34 1.87593 -0.00110 0.00000 -0.00607 -0.00604 1.86989 A35 1.87592 -0.00111 0.00000 -0.00608 -0.00605 1.86987 A36 1.86029 0.00217 0.00000 0.00488 0.00472 1.86501 A37 1.90065 0.00183 0.00000 0.01415 0.01415 1.91480 A38 1.93686 0.00073 0.00000 0.00587 0.00584 1.94270 A39 1.96962 -0.00407 0.00000 -0.03018 -0.03013 1.93949 A40 2.01544 -0.00117 0.00000 -0.00623 -0.00622 2.00922 A41 1.83240 0.00115 0.00000 0.00480 0.00475 1.83716 A42 1.80652 0.00119 0.00000 0.00878 0.00880 1.81532 A43 1.90055 0.00184 0.00000 0.01422 0.01423 1.91478 A44 1.93693 0.00072 0.00000 0.00585 0.00582 1.94275 A45 1.96960 -0.00407 0.00000 -0.03014 -0.03009 1.93951 A46 2.01545 -0.00117 0.00000 -0.00626 -0.00625 2.00920 A47 1.83247 0.00114 0.00000 0.00471 0.00467 1.83715 A48 1.80649 0.00119 0.00000 0.00878 0.00881 1.81530 A49 1.91494 -0.00246 0.00000 -0.01327 -0.01342 1.90152 A50 1.91500 -0.00247 0.00000 -0.01331 -0.01347 1.90152 D1 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00002 D2 3.04852 -0.00036 0.00000 0.05184 0.05191 3.10042 D3 -3.04854 0.00035 0.00000 -0.05183 -0.05190 -3.10044 D4 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00003 D5 0.95684 0.00148 0.00000 0.02029 0.02029 0.97713 D6 3.13555 0.00097 0.00000 0.01274 0.01274 -3.13490 D7 -1.04469 0.00350 0.00000 0.03516 0.03540 -1.00929 D8 -2.27101 0.00120 0.00000 0.06867 0.06856 -2.20245 D9 -0.09231 0.00068 0.00000 0.06111 0.06101 -0.03129 D10 2.01064 0.00322 0.00000 0.08353 0.08367 2.09431 D11 -0.95672 -0.00149 0.00000 -0.02042 -0.02042 -0.97714 D12 -3.13535 -0.00097 0.00000 -0.01288 -0.01288 3.13495 D13 1.04486 -0.00351 0.00000 -0.03534 -0.03558 1.00928 D14 2.27109 -0.00120 0.00000 -0.06871 -0.06861 2.20249 D15 0.09246 -0.00069 0.00000 -0.06117 -0.06107 0.03139 D16 -2.01052 -0.00322 0.00000 -0.08362 -0.08376 -2.09428 D17 0.91128 0.00175 0.00000 0.01870 0.01878 0.93006 D18 -1.22978 0.00100 0.00000 0.03560 0.03562 -1.19416 D19 3.02476 0.00122 0.00000 0.03789 0.03798 3.06274 D20 3.10206 0.00089 0.00000 0.01067 0.01072 3.11277 D21 0.96100 0.00014 0.00000 0.02757 0.02755 0.98855 D22 -1.06765 0.00036 0.00000 0.02987 0.02992 -1.03773 D23 -1.09321 0.00149 0.00000 0.01460 0.01459 -1.07862 D24 3.04893 0.00075 0.00000 0.03149 0.03142 3.08035 D25 1.02028 0.00097 0.00000 0.03379 0.03379 1.05406 D26 -0.98233 0.00192 0.00000 0.02574 0.02604 -0.95629 D27 3.06369 0.00151 0.00000 0.01880 0.01887 3.08256 D28 1.04511 0.00210 0.00000 0.02290 0.02294 1.06805 D29 1.08297 -0.00060 0.00000 -0.00819 -0.00797 1.07499 D30 -1.15420 -0.00101 0.00000 -0.01513 -0.01514 -1.16934 D31 3.11041 -0.00042 0.00000 -0.01104 -0.01108 3.09933 D32 -3.10574 -0.00005 0.00000 0.00053 0.00071 -3.10503 D33 0.94027 -0.00045 0.00000 -0.00641 -0.00645 0.93382 D34 -1.07830 0.00014 0.00000 -0.00232 -0.00239 -1.08069 D35 0.00007 0.00000 0.00000 -0.00004 -0.00004 0.00003 D36 -2.13913 0.00105 0.00000 0.02791 0.02792 -2.11121 D37 2.10112 0.00062 0.00000 0.02268 0.02268 2.12380 D38 2.13924 -0.00104 0.00000 -0.02795 -0.02796 2.11129 D39 0.00004 0.00000 0.00000 0.00000 0.00000 0.00005 D40 -2.04290 -0.00043 0.00000 -0.00523 -0.00524 -2.04813 D41 -2.10101 -0.00061 0.00000 -0.02271 -0.02271 -2.12372 D42 2.04297 0.00043 0.00000 0.00524 0.00526 2.04822 D43 0.00003 0.00000 0.00000 0.00002 0.00002 0.00005 D44 -0.91144 -0.00175 0.00000 -0.01858 -0.01867 -0.93011 D45 -3.10230 -0.00088 0.00000 -0.01055 -0.01060 -3.11290 D46 1.09297 -0.00148 0.00000 -0.01442 -0.01441 1.07856 D47 1.22961 -0.00100 0.00000 -0.03551 -0.03553 1.19409 D48 -0.96124 -0.00014 0.00000 -0.02747 -0.02746 -0.98870 D49 -3.04916 -0.00074 0.00000 -0.03134 -0.03127 -3.08043 D50 -3.02490 -0.00122 0.00000 -0.03783 -0.03792 -3.06281 D51 1.06743 -0.00036 0.00000 -0.02979 -0.02985 1.03759 D52 -1.02049 -0.00096 0.00000 -0.03366 -0.03366 -1.05414 D53 0.98237 -0.00192 0.00000 -0.02577 -0.02607 0.95630 D54 -3.06364 -0.00152 0.00000 -0.01884 -0.01891 -3.08254 D55 -1.04506 -0.00211 0.00000 -0.02295 -0.02299 -1.06805 D56 -1.08290 0.00061 0.00000 0.00814 0.00792 -1.07499 D57 1.15428 0.00101 0.00000 0.01507 0.01508 1.16936 D58 -3.11033 0.00041 0.00000 0.01095 0.01099 -3.09933 D59 3.10578 0.00005 0.00000 -0.00056 -0.00075 3.10504 D60 -0.94022 0.00045 0.00000 0.00637 0.00641 -0.93381 D61 1.07836 -0.00014 0.00000 0.00226 0.00233 1.08069 D62 1.71902 -0.00011 0.00000 -0.02272 -0.02273 1.69629 D63 -2.35368 -0.00047 0.00000 -0.02249 -0.02247 -2.37615 D64 -0.34673 -0.00121 0.00000 -0.03000 -0.03003 -0.37676 D65 -1.71901 0.00011 0.00000 0.02270 0.02271 -1.69630 D66 2.35371 0.00046 0.00000 0.02247 0.02245 2.37616 D67 0.34675 0.00121 0.00000 0.02998 0.03001 0.37675 D68 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D69 2.19223 0.00161 0.00000 0.01495 0.01499 2.20722 D70 -2.11365 0.00320 0.00000 0.02549 0.02551 -2.08814 D71 -2.19227 -0.00161 0.00000 -0.01488 -0.01491 -2.20718 D72 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00004 D73 1.97729 0.00159 0.00000 0.01059 0.01057 1.98786 D74 2.11363 -0.00320 0.00000 -0.02547 -0.02549 2.08813 D75 -1.97730 -0.00159 0.00000 -0.01055 -0.01053 -1.98783 D76 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D77 1.85582 0.00029 0.00000 -0.01340 -0.01337 1.84245 D78 -0.21187 -0.00047 0.00000 -0.01741 -0.01735 -0.22922 D79 -2.33217 -0.00022 0.00000 -0.01657 -0.01657 -2.34874 D80 -1.85575 -0.00029 0.00000 0.01336 0.01333 -1.84242 D81 0.21186 0.00047 0.00000 0.01744 0.01737 0.22923 D82 2.33219 0.00021 0.00000 0.01653 0.01653 2.34872 Item Value Threshold Converged? Maximum Force 0.017929 0.000450 NO RMS Force 0.002727 0.000300 NO Maximum Displacement 0.164950 0.001800 NO RMS Displacement 0.035124 0.001200 NO Predicted change in Energy=-3.616805D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.107580 0.665175 -0.027688 2 6 0 -3.107712 2.007210 -0.027369 3 6 0 -2.946172 2.637027 -1.388121 4 6 0 -1.652395 2.109128 -2.042735 5 6 0 -1.652219 0.564527 -2.043077 6 6 0 -2.945893 0.036051 -1.388743 7 1 0 -3.245671 0.027765 0.831811 8 1 0 -3.245955 2.644191 0.832427 9 1 0 -2.957735 3.741838 -1.348861 10 1 0 -0.779221 2.497504 -1.492773 11 1 0 -0.778979 0.176123 -1.493246 12 1 0 -2.957290 -1.068772 -1.350074 13 1 0 -1.564808 0.173231 -3.072851 14 1 0 -1.565121 2.500883 -3.072346 15 6 0 -6.003831 1.336156 -1.153990 16 6 0 -4.104977 0.560654 -2.283216 17 6 0 -4.105148 2.112623 -2.282850 18 1 0 -5.823028 1.335919 -0.070139 19 1 0 -4.084003 0.092692 -3.281693 20 1 0 -4.084312 2.581039 -3.281123 21 1 0 -7.056646 1.336092 -1.466332 22 8 0 -5.386015 2.491136 -1.747104 23 8 0 -5.385744 0.181596 -1.747641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342035 0.000000 3 C 2.401048 1.508115 0.000000 4 C 2.874539 2.487979 1.543067 0.000000 5 C 2.487970 2.874522 2.529533 1.544601 0.000000 6 C 1.508115 2.401040 2.600976 2.529524 1.543059 7 H 1.078934 2.162273 3.438902 3.890194 3.330493 8 H 2.162279 1.078937 2.240704 3.330508 3.890183 9 H 3.351687 2.185811 1.105568 2.202525 3.504513 10 H 3.305323 2.794579 2.173959 1.102600 2.191201 11 H 2.794533 3.305250 3.280827 2.191187 1.102598 12 H 2.185832 3.351693 3.706011 3.504509 2.202528 13 H 3.448937 3.875435 3.288886 2.194654 1.105073 14 H 3.875428 3.448940 2.182304 1.105074 2.194642 15 C 3.179157 3.179165 3.331120 4.508032 4.508038 16 C 2.468426 2.859354 2.540738 2.910457 2.464488 17 C 2.859371 2.468438 1.555238 2.464481 2.910490 18 H 2.797384 2.797391 3.421441 4.677945 4.677945 19 H 3.445241 3.899891 3.369557 3.393191 2.769543 20 H 3.899920 3.445278 2.209514 2.769572 3.393251 21 H 4.256166 4.256182 4.312139 5.489604 5.489606 22 O 3.388479 2.895226 2.470422 3.764737 4.211965 23 O 2.895188 3.388456 3.479929 4.211930 3.764721 6 7 8 9 10 6 C 0.000000 7 H 2.240713 0.000000 8 H 3.438899 2.616426 0.000000 9 H 3.706020 4.316546 2.458845 0.000000 10 H 3.280860 4.193647 3.393059 2.512967 0.000000 11 H 2.173950 3.393003 4.193577 4.181166 2.321381 12 H 1.105558 2.458898 4.316565 4.810610 4.181229 13 H 2.182300 4.253569 4.917631 4.200873 2.918225 14 H 3.288837 4.917621 4.253586 2.539634 1.764284 15 C 3.331121 3.641804 3.641797 3.886384 5.362840 16 C 1.555238 3.275022 3.845293 3.508434 3.928975 17 C 2.540758 3.845315 3.275016 2.200735 3.440080 18 H 3.421444 3.027795 3.027788 3.953919 5.367789 19 H 2.209471 4.198563 4.913090 4.280254 4.461495 20 H 3.369579 4.913120 4.198586 2.519973 3.758830 21 H 4.312124 4.638610 4.638618 4.754206 6.384014 22 O 3.479951 4.159335 3.355184 2.760324 4.613813 23 O 2.470398 3.355167 4.159305 4.327768 5.162213 11 12 13 14 15 11 H 0.000000 12 H 2.513027 0.000000 13 H 1.764282 2.539595 0.000000 14 H 2.918233 4.200809 2.327652 0.000000 15 C 5.362821 3.886327 4.973866 4.973814 0.000000 16 C 3.440084 2.200674 2.688136 3.292125 2.341410 17 C 3.928983 3.508408 3.292213 2.688083 2.341415 18 H 5.367754 3.953887 5.338591 5.338554 1.098829 19 H 3.758814 2.519848 2.529119 3.491128 3.123949 20 H 4.461542 4.280216 3.491248 2.529099 3.123937 21 H 6.383992 4.754115 5.838958 5.838909 1.098169 22 O 5.162219 4.327734 4.661749 4.044205 1.437867 23 O 4.613787 2.760230 4.044231 4.661663 1.437867 16 17 18 19 20 16 C 0.000000 17 C 1.551969 0.000000 18 H 2.906965 2.906969 0.000000 19 H 1.102898 2.253498 3.857966 0.000000 20 H 2.253486 1.102903 3.857963 2.488346 0.000000 21 H 3.159264 3.159278 1.863107 3.698403 3.698395 22 O 2.378074 1.439068 2.082719 3.130932 2.013883 23 O 1.439059 2.378075 2.082713 2.013889 3.130913 21 22 23 21 H 0.000000 22 O 2.050358 0.000000 23 O 2.050344 2.309541 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 0.548436 -0.671042 1.471508 2 6 0 0.548441 0.670994 1.471528 3 6 0 0.735749 1.300490 0.113933 4 6 0 2.041616 0.772311 -0.515984 5 6 0 2.041632 -0.772290 -0.515981 6 6 0 0.735761 -1.300486 0.113893 7 1 0 0.394050 -1.308245 2.328384 8 1 0 0.394034 1.308180 2.328415 9 1 0 0.723564 2.405310 0.152723 10 1 0 2.904276 1.160721 0.050304 11 1 0 2.904279 -1.160660 0.050350 12 1 0 0.723516 -2.405300 0.152584 13 1 0 2.148457 -1.163824 -1.543831 14 1 0 2.148384 1.163828 -1.543847 15 6 0 -2.325930 -0.000015 0.290496 16 6 0 -0.406147 -0.775964 -0.802452 17 6 0 -0.406159 0.776005 -0.802434 18 1 0 -2.165652 -0.000028 1.377573 19 1 0 -0.366347 -1.244151 -1.800250 20 1 0 -0.366401 1.244196 -1.800237 21 1 0 -3.372650 -0.000039 -0.041696 22 8 0 -1.696885 1.154770 -0.291085 23 8 0 -1.696852 -1.154771 -0.291105 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0343185 1.1829700 1.0712124 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 388.9457092567 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\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000061 -0.001326 0.000030 Ang= 0.15 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) = -0.113165773049 A.U. after 12 cycles NFock= 11 Conv=0.30D-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 0.001211363 0.001006394 0.004186755 2 6 0.001206374 -0.001007477 0.004185471 3 6 -0.004752903 0.002284839 -0.000963939 4 6 0.004559152 -0.000419481 -0.001648803 5 6 0.004561935 0.000422599 -0.001647928 6 6 -0.004758306 -0.002281851 -0.000963630 7 1 0.001138839 0.000100156 0.000081047 8 1 0.001140040 -0.000101478 0.000081181 9 1 -0.000358033 0.001277471 0.000663922 10 1 0.001185350 -0.000207668 0.000575012 11 1 0.001186829 0.000205824 0.000575717 12 1 -0.000353202 -0.001283210 0.000668484 13 1 0.000869910 0.000362500 0.000240911 14 1 0.000870334 -0.000361106 0.000240889 15 6 -0.002784649 -0.000000993 0.001623515 16 6 0.001195904 -0.003769055 -0.001709251 17 6 0.001190919 0.003770956 -0.001705718 18 1 0.000084868 0.000000517 0.000209112 19 1 -0.000487446 0.000402394 -0.002436213 20 1 -0.000483779 -0.000399898 -0.002431880 21 1 -0.000703291 0.000000988 0.000321301 22 8 -0.002858318 0.000885625 -0.000072370 23 8 -0.002861889 -0.000888046 -0.000073584 ------------------------------------------------------------------- Cartesian Forces: Max 0.004758306 RMS 0.001849926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006386410 RMS 0.001414000 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= -3.12D-03 DEPred=-3.62D-03 R= 8.63D-01 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0367D-01 Trust test= 8.63D-01 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00359 0.00608 0.01190 0.01246 0.01655 Eigenvalues --- 0.01872 0.01927 0.02721 0.03165 0.03620 Eigenvalues --- 0.03970 0.04384 0.04483 0.04830 0.04906 Eigenvalues --- 0.04969 0.05048 0.05470 0.06862 0.07145 Eigenvalues --- 0.07437 0.07652 0.07848 0.07870 0.07981 Eigenvalues --- 0.08528 0.08598 0.09584 0.10117 0.10268 Eigenvalues --- 0.11444 0.11907 0.12057 0.15949 0.15988 Eigenvalues --- 0.16574 0.18559 0.21011 0.21897 0.23470 Eigenvalues --- 0.24558 0.25523 0.26509 0.28345 0.29139 Eigenvalues --- 0.32556 0.33065 0.33066 0.33093 0.33142 Eigenvalues --- 0.33306 0.33307 0.33313 0.33801 0.33812 Eigenvalues --- 0.34425 0.35284 0.35685 0.35985 0.35989 Eigenvalues --- 0.38785 0.45775 0.51006 RFO step: Lambda=-1.53481899D-03 EMin= 3.58837631D-03 Quartic linear search produced a step of -0.07182. Iteration 1 RMS(Cart)= 0.02335410 RMS(Int)= 0.00043180 Iteration 2 RMS(Cart)= 0.00053972 RMS(Int)= 0.00008732 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00008732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53608 0.00022 -0.00013 0.00124 0.00130 2.53738 R2 2.84992 0.00415 0.00030 0.01134 0.01171 2.86164 R3 2.03889 -0.00014 0.00015 -0.00091 -0.00076 2.03813 R4 2.84992 0.00415 0.00030 0.01134 0.01171 2.86164 R5 2.03889 -0.00014 0.00015 -0.00091 -0.00076 2.03813 R6 2.91597 0.00638 0.00153 0.01695 0.01847 2.93444 R7 2.08922 0.00130 -0.00002 0.00369 0.00366 2.09288 R8 2.93897 0.00495 0.00546 -0.00319 0.00221 2.94119 R9 2.91887 0.00043 -0.00032 0.00602 0.00568 2.92455 R10 2.08361 0.00115 0.00011 0.00275 0.00286 2.08647 R11 2.08829 -0.00028 0.00008 -0.00107 -0.00099 2.08730 R12 2.91596 0.00639 0.00153 0.01696 0.01848 2.93444 R13 2.08361 0.00115 0.00011 0.00275 0.00286 2.08647 R14 2.08829 -0.00028 0.00008 -0.00107 -0.00099 2.08730 R15 2.08920 0.00131 -0.00002 0.00370 0.00368 2.09288 R16 2.93897 0.00496 0.00548 -0.00322 0.00220 2.94117 R17 2.07649 0.00022 0.00000 0.00058 0.00059 2.07707 R18 2.07524 0.00058 0.00008 0.00130 0.00137 2.07661 R19 2.71717 0.00209 0.00046 0.00270 0.00315 2.72032 R20 2.71717 0.00210 0.00046 0.00270 0.00315 2.72032 R21 2.93280 0.00393 0.00109 0.00564 0.00658 2.93938 R22 2.08418 0.00203 0.00006 0.00532 0.00539 2.08956 R23 2.71943 0.00437 0.00167 0.00449 0.00616 2.72559 R24 2.08419 0.00202 0.00006 0.00531 0.00538 2.08956 R25 2.71944 0.00436 0.00167 0.00447 0.00615 2.72559 A1 2.00136 0.00018 -0.00022 0.00046 0.00004 2.00140 A2 2.20257 -0.00017 -0.00020 0.00103 0.00060 2.20317 A3 2.07855 -0.00002 0.00021 0.00009 0.00007 2.07862 A4 2.00137 0.00018 -0.00022 0.00044 0.00003 2.00140 A5 2.20257 -0.00017 -0.00020 0.00103 0.00060 2.20317 A6 2.07853 -0.00002 0.00021 0.00011 0.00008 2.07861 A7 1.90680 -0.00234 0.00253 -0.03222 -0.02991 1.87689 A8 1.96511 -0.00008 -0.00059 -0.00383 -0.00453 1.96057 A9 1.87386 0.00161 -0.00156 0.02369 0.02223 1.89610 A10 1.94519 0.00019 -0.00072 0.00441 0.00349 1.94868 A11 1.83942 0.00119 0.00058 0.00844 0.00927 1.84869 A12 1.92793 -0.00044 -0.00020 0.00076 0.00048 1.92841 A13 1.92016 -0.00003 -0.00031 -0.00085 -0.00129 1.91887 A14 1.90909 0.00020 0.00161 -0.00532 -0.00370 1.90539 A15 1.91792 0.00064 -0.00088 0.01322 0.01236 1.93028 A16 1.93078 -0.00009 0.00028 -0.00859 -0.00836 1.92242 A17 1.93295 -0.00059 -0.00049 0.00250 0.00208 1.93503 A18 1.85179 -0.00011 -0.00020 -0.00092 -0.00114 1.85066 A19 1.92016 -0.00003 -0.00032 -0.00083 -0.00127 1.91888 A20 1.93076 -0.00009 0.00029 -0.00858 -0.00835 1.92241 A21 1.93297 -0.00059 -0.00049 0.00249 0.00207 1.93504 A22 1.90909 0.00020 0.00162 -0.00533 -0.00371 1.90538 A23 1.91793 0.00064 -0.00088 0.01323 0.01236 1.93029 A24 1.85179 -0.00011 -0.00020 -0.00092 -0.00114 1.85065 A25 1.90680 -0.00234 0.00253 -0.03223 -0.02991 1.87688 A26 1.96515 -0.00008 -0.00059 -0.00386 -0.00456 1.96058 A27 1.87385 0.00161 -0.00157 0.02371 0.02225 1.89610 A28 1.94522 0.00019 -0.00072 0.00440 0.00347 1.94869 A29 1.83943 0.00118 0.00057 0.00843 0.00927 1.84870 A30 1.92786 -0.00044 -0.00019 0.00080 0.00052 1.92838 A31 2.02449 -0.00024 -0.00015 -0.00056 -0.00071 2.02378 A32 1.91383 0.00012 -0.00019 0.00015 -0.00006 1.91377 A33 1.91382 0.00012 -0.00019 0.00016 -0.00005 1.91377 A34 1.86989 0.00045 0.00043 0.00197 0.00243 1.87232 A35 1.86987 0.00045 0.00043 0.00198 0.00244 1.87231 A36 1.86501 -0.00097 -0.00034 -0.00401 -0.00435 1.86065 A37 1.91480 -0.00048 -0.00102 0.00171 0.00056 1.91536 A38 1.94270 0.00065 -0.00042 0.00914 0.00877 1.95146 A39 1.93949 0.00117 0.00216 0.00087 0.00307 1.94256 A40 2.00922 -0.00031 0.00045 -0.01224 -0.01174 1.99748 A41 1.83716 -0.00084 -0.00034 -0.00193 -0.00224 1.83491 A42 1.81532 -0.00016 -0.00063 0.00199 0.00127 1.81659 A43 1.91478 -0.00048 -0.00102 0.00174 0.00059 1.91537 A44 1.94275 0.00065 -0.00042 0.00910 0.00872 1.95148 A45 1.93951 0.00117 0.00216 0.00087 0.00306 1.94258 A46 2.00920 -0.00031 0.00045 -0.01223 -0.01173 1.99747 A47 1.83715 -0.00084 -0.00034 -0.00194 -0.00225 1.83489 A48 1.81530 -0.00016 -0.00063 0.00200 0.00128 1.81658 A49 1.90152 0.00135 0.00096 0.00114 0.00208 1.90360 A50 1.90152 0.00135 0.00097 0.00112 0.00207 1.90359 D1 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D2 3.10042 -0.00016 -0.00373 0.04571 0.04198 -3.14078 D3 -3.10044 0.00016 0.00373 -0.04570 -0.04197 3.14077 D4 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D5 0.97713 0.00176 -0.00146 0.02623 0.02462 1.00175 D6 -3.13490 0.00020 -0.00092 0.00523 0.00441 -3.13048 D7 -1.00929 0.00070 -0.00254 0.02003 0.01754 -0.99175 D8 -2.20245 0.00161 -0.00492 0.06845 0.06337 -2.13908 D9 -0.03129 0.00005 -0.00438 0.04745 0.04316 0.01187 D10 2.09431 0.00055 -0.00601 0.06224 0.05629 2.15061 D11 -0.97714 -0.00175 0.00147 -0.02624 -0.02462 -1.00176 D12 3.13495 -0.00020 0.00093 -0.00529 -0.00446 3.13049 D13 1.00928 -0.00070 0.00256 -0.02004 -0.01754 0.99173 D14 2.20249 -0.00161 0.00493 -0.06848 -0.06339 2.13909 D15 0.03139 -0.00005 0.00439 -0.04752 -0.04323 -0.01184 D16 -2.09428 -0.00055 0.00602 -0.06227 -0.05632 -2.15060 D17 0.93006 0.00146 -0.00135 0.02308 0.02155 0.95160 D18 -1.19416 0.00147 -0.00256 0.03771 0.03506 -1.15910 D19 3.06274 0.00112 -0.00273 0.03435 0.03153 3.09427 D20 3.11277 -0.00021 -0.00077 -0.00210 -0.00297 3.10981 D21 0.98855 -0.00020 -0.00198 0.01253 0.01054 0.99910 D22 -1.03773 -0.00055 -0.00215 0.00918 0.00702 -1.03071 D23 -1.07862 0.00009 -0.00105 0.00637 0.00528 -1.07334 D24 3.08035 0.00009 -0.00226 0.02100 0.01879 3.09913 D25 1.05406 -0.00025 -0.00243 0.01765 0.01526 1.06932 D26 -0.95629 0.00098 -0.00187 0.01726 0.01541 -0.94088 D27 3.08256 0.00127 -0.00136 0.02504 0.02374 3.10630 D28 1.06805 0.00035 -0.00165 0.01645 0.01482 1.08286 D29 1.07499 -0.00038 0.00057 -0.00459 -0.00399 1.07100 D30 -1.16934 -0.00009 0.00109 0.00319 0.00434 -1.16501 D31 3.09933 -0.00101 0.00080 -0.00540 -0.00459 3.09474 D32 -3.10503 0.00031 -0.00005 0.00612 0.00604 -3.09899 D33 0.93382 0.00060 0.00046 0.01390 0.01437 0.94818 D34 -1.08069 -0.00032 0.00017 0.00532 0.00544 -1.07525 D35 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00002 D36 -2.11121 -0.00017 -0.00201 0.01278 0.01080 -2.10041 D37 2.12380 0.00040 -0.00163 0.01771 0.01610 2.13990 D38 2.11129 0.00017 0.00201 -0.01281 -0.01083 2.10045 D39 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00003 D40 -2.04813 0.00056 0.00038 0.00491 0.00528 -2.04285 D41 -2.12372 -0.00040 0.00163 -0.01774 -0.01612 -2.13984 D42 2.04822 -0.00056 -0.00038 -0.00494 -0.00531 2.04292 D43 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00003 D44 -0.93011 -0.00146 0.00134 -0.02304 -0.02152 -0.95163 D45 -3.11290 0.00021 0.00076 0.00219 0.00305 -3.10985 D46 1.07856 -0.00009 0.00103 -0.00631 -0.00523 1.07333 D47 1.19409 -0.00147 0.00255 -0.03766 -0.03502 1.15907 D48 -0.98870 0.00021 0.00197 -0.01243 -0.01045 -0.99915 D49 -3.08043 -0.00009 0.00225 -0.02093 -0.01873 -3.09916 D50 -3.06281 -0.00112 0.00272 -0.03431 -0.03149 -3.09431 D51 1.03759 0.00055 0.00214 -0.00908 -0.00692 1.03066 D52 -1.05414 0.00025 0.00242 -0.01759 -0.01521 -1.06935 D53 0.95630 -0.00098 0.00187 -0.01728 -0.01543 0.94087 D54 -3.08254 -0.00127 0.00136 -0.02507 -0.02377 -3.10631 D55 -1.06805 -0.00035 0.00165 -0.01647 -0.01483 -1.08288 D56 -1.07499 0.00038 -0.00057 0.00457 0.00397 -1.07101 D57 1.16936 0.00009 -0.00108 -0.00322 -0.00436 1.16499 D58 -3.09933 0.00101 -0.00079 0.00538 0.00457 -3.09476 D59 3.10504 -0.00031 0.00005 -0.00614 -0.00606 3.09898 D60 -0.93381 -0.00060 -0.00046 -0.01394 -0.01439 -0.94820 D61 1.08069 0.00032 -0.00017 -0.00533 -0.00546 1.07523 D62 1.69629 -0.00026 0.00163 -0.01459 -0.01295 1.68334 D63 -2.37615 -0.00018 0.00161 -0.01386 -0.01223 -2.38838 D64 -0.37676 0.00009 0.00216 -0.01257 -0.01036 -0.38712 D65 -1.69630 0.00026 -0.00163 0.01460 0.01295 -1.68334 D66 2.37616 0.00018 -0.00161 0.01385 0.01222 2.38838 D67 0.37675 -0.00009 -0.00215 0.01257 0.01036 0.38712 D68 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D69 2.20722 0.00023 -0.00108 0.00417 0.00308 2.21030 D70 -2.08814 -0.00066 -0.00183 -0.00081 -0.00263 -2.09078 D71 -2.20718 -0.00023 0.00107 -0.00416 -0.00308 -2.21026 D72 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D73 1.98786 -0.00089 -0.00076 -0.00499 -0.00572 1.98213 D74 2.08813 0.00066 0.00183 0.00083 0.00265 2.09079 D75 -1.98783 0.00089 0.00076 0.00499 0.00572 -1.98211 D76 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D77 1.84245 -0.00050 0.00096 -0.00657 -0.00572 1.83673 D78 -0.22922 -0.00005 0.00125 -0.00792 -0.00666 -0.23588 D79 -2.34874 0.00077 0.00119 0.00590 0.00705 -2.34169 D80 -1.84242 0.00050 -0.00096 0.00653 0.00568 -1.83674 D81 0.22923 0.00005 -0.00125 0.00792 0.00665 0.23588 D82 2.34872 -0.00077 -0.00119 -0.00589 -0.00705 2.34167 Item Value Threshold Converged? Maximum Force 0.006386 0.000450 NO RMS Force 0.001414 0.000300 NO Maximum Displacement 0.149194 0.001800 NO RMS Displacement 0.023452 0.001200 NO Predicted change in Energy=-7.976717D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.088245 0.664844 -0.024500 2 6 0 -3.088377 2.007567 -0.024179 3 6 0 -2.963066 2.640010 -1.394382 4 6 0 -1.651783 2.110632 -2.035946 5 6 0 -1.651624 0.563026 -2.036300 6 6 0 -2.962803 0.033074 -1.395003 7 1 0 -3.166735 0.027154 0.841770 8 1 0 -3.167006 2.644833 0.842391 9 1 0 -2.978612 3.746524 -1.350162 10 1 0 -0.788315 2.490873 -1.462444 11 1 0 -0.788091 0.182710 -1.462944 12 1 0 -2.978142 -1.073462 -1.351323 13 1 0 -1.534042 0.169790 -3.061760 14 1 0 -1.534316 2.504356 -3.061234 15 6 0 -6.025437 1.336143 -1.163761 16 6 0 -4.120201 0.558904 -2.292956 17 6 0 -4.120365 2.114356 -2.292579 18 1 0 -5.837556 1.335900 -0.080798 19 1 0 -4.099571 0.101528 -3.299465 20 1 0 -4.099855 2.572214 -3.298873 21 1 0 -7.081169 1.336099 -1.468722 22 8 0 -5.407698 2.490595 -1.762002 23 8 0 -5.407446 0.182115 -1.762561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342723 0.000000 3 C 2.406975 1.514313 0.000000 4 C 2.863501 2.474193 1.552839 0.000000 5 C 2.474183 2.863492 2.538858 1.547605 0.000000 6 C 1.514314 2.406979 2.606936 2.538863 1.552836 7 H 1.078533 2.162878 3.445123 3.862280 3.296362 8 H 2.162882 1.078534 2.246056 3.296376 3.862274 9 H 3.356509 2.189578 1.107506 2.215157 3.516581 10 H 3.269823 2.755445 2.180921 1.104113 2.188882 11 H 2.755409 3.269780 3.282307 2.188876 1.104113 12 H 2.189586 3.356516 3.713752 3.516587 2.215160 13 H 3.447546 3.875601 3.305186 2.198414 1.104550 14 H 3.875597 3.447550 2.199573 1.104550 2.198411 15 C 3.221127 3.221146 3.336371 4.526521 4.526508 16 C 2.494404 2.882817 2.545074 2.926944 2.481887 17 C 2.882801 2.494402 1.556410 2.481888 2.926941 18 H 2.830582 2.830605 3.418903 4.684389 4.684372 19 H 3.473543 3.922116 3.371184 3.409493 2.793029 20 H 3.922108 3.473548 2.219002 2.793045 3.409510 21 H 4.298814 4.298832 4.320241 5.513608 5.513596 22 O 3.425221 2.938128 2.476629 3.785011 4.230703 23 O 2.938124 3.425248 3.485943 4.230711 3.785000 6 7 8 9 10 6 C 0.000000 7 H 2.246058 0.000000 8 H 3.445129 2.617679 0.000000 9 H 3.713754 4.321304 2.460997 0.000000 10 H 3.282334 4.127493 3.315741 2.527186 0.000000 11 H 2.180912 3.315698 4.127451 4.184719 2.308163 12 H 1.107504 2.461011 4.321315 4.819986 4.184754 13 H 2.199575 4.233625 4.902531 4.220116 2.915707 14 H 3.305168 4.902526 4.233639 2.560613 1.764320 15 C 3.336344 3.729314 3.729336 3.889451 5.371225 16 C 1.556403 3.319392 3.884596 3.514684 3.940015 17 C 2.545059 3.884580 3.319389 2.203570 3.454481 18 H 3.418873 3.114038 3.114068 3.949171 5.360759 19 H 2.218987 4.245650 4.949046 4.282795 4.477503 20 H 3.371178 4.949036 4.245651 2.536467 3.787530 21 H 4.320214 4.730169 4.730191 4.759745 6.397933 22 O 3.485916 4.227302 3.439092 2.765398 4.629085 23 O 2.476609 3.439089 4.227331 4.332934 5.172697 11 12 13 14 15 11 H 0.000000 12 H 2.527201 0.000000 13 H 1.764319 2.560605 0.000000 14 H 2.915720 4.220096 2.334567 0.000000 15 C 5.371193 3.889394 5.013523 5.013511 0.000000 16 C 3.454475 2.203541 2.725929 3.325934 2.347148 17 C 3.939999 3.514658 3.325965 2.725908 2.347158 18 H 5.360715 3.949115 5.363411 5.363409 1.099139 19 H 3.787518 2.536428 2.577422 3.522906 3.129612 20 H 4.477515 4.282773 3.522962 2.577415 3.129607 21 H 6.397903 4.759684 5.888010 5.887995 1.098895 22 O 5.172672 4.332886 4.699012 4.085496 1.439533 23 O 4.629061 2.765341 4.085502 4.698988 1.439533 16 17 18 19 20 16 C 0.000000 17 C 1.555451 0.000000 18 H 2.906316 2.906323 0.000000 19 H 1.105748 2.250717 3.860581 0.000000 20 H 2.250710 1.105749 3.860580 2.470686 0.000000 21 H 3.170287 3.170297 1.863573 3.710217 3.710210 22 O 2.381384 1.442323 2.084357 3.127720 2.019674 23 O 1.442320 2.381397 2.084356 2.019679 3.127718 21 22 23 21 H 0.000000 22 O 2.054113 0.000000 23 O 2.054110 2.308480 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 0.596246 -0.671344 1.470300 2 6 0 0.596268 0.671379 1.470288 3 6 0 0.727013 1.303469 0.100430 4 6 0 2.040735 0.773781 -0.535868 5 6 0 2.040716 -0.773824 -0.535838 6 6 0 0.726977 -1.303467 0.100454 7 1 0 0.514293 -1.308810 2.336413 8 1 0 0.514323 1.308869 2.336387 9 1 0 0.711421 2.409996 0.144315 10 1 0 2.901996 1.154066 0.040914 11 1 0 2.901955 -1.154098 0.040986 12 1 0 0.711340 -2.409991 0.144348 13 1 0 2.162265 -1.167328 -1.560733 14 1 0 2.162258 1.167239 -1.560785 15 6 0 -2.336388 0.000010 0.319389 16 6 0 -0.426838 -0.777727 -0.802151 17 6 0 -0.426823 0.777725 -0.802159 18 1 0 -2.152746 0.000014 1.403078 19 1 0 -0.402323 -1.235355 -1.808458 20 1 0 -0.402324 1.235331 -1.808477 21 1 0 -3.390918 0.000011 0.010299 22 8 0 -1.716179 1.154243 -0.276716 23 8 0 -1.716192 -1.154237 -0.276704 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0271746 1.1692731 1.0607202 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 387.9745203982 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\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.000012 -0.007108 0.000005 Ang= 0.81 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) = -0.113988568740 A.U. after 11 cycles NFock= 10 Conv=0.50D-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 0.000543362 0.001503065 0.000042543 2 6 0.000542384 -0.001503489 0.000040879 3 6 -0.001303290 -0.000551295 -0.000658891 4 6 0.000773022 -0.000572852 -0.000560923 5 6 0.000776319 0.000572805 -0.000560361 6 6 -0.001302190 0.000550838 -0.000656470 7 1 -0.000077878 0.000058088 -0.000280132 8 1 -0.000077250 -0.000058796 -0.000280361 9 1 -0.000225902 -0.000331509 0.000070036 10 1 0.000276893 0.000107345 0.000105084 11 1 0.000277661 -0.000107854 0.000104850 12 1 -0.000223839 0.000329856 0.000072219 13 1 -0.000474795 0.000394334 0.000869020 14 1 -0.000474290 -0.000394570 0.000869090 15 6 -0.000316174 -0.000000170 0.000507594 16 6 0.001771949 -0.001758091 0.000694675 17 6 0.001768436 0.001759050 0.000696081 18 1 0.000205205 0.000000107 -0.000068267 19 1 -0.000158571 0.000116587 -0.000271524 20 1 -0.000157134 -0.000115594 -0.000270814 21 1 0.000106879 0.000000342 0.000146831 22 8 -0.001124991 0.000134311 -0.000305090 23 8 -0.001125807 -0.000132506 -0.000306072 ------------------------------------------------------------------- Cartesian Forces: Max 0.001771949 RMS 0.000683951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001532200 RMS 0.000291714 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -8.23D-04 DEPred=-7.98D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.01D-01 DXNew= 8.4853D-01 6.0290D-01 Trust test= 1.03D+00 RLast= 2.01D-01 DXMaxT set to 6.03D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00360 0.00607 0.01157 0.01323 0.01656 Eigenvalues --- 0.01926 0.01965 0.02656 0.03158 0.03612 Eigenvalues --- 0.03978 0.04468 0.04479 0.04892 0.04910 Eigenvalues --- 0.04912 0.05074 0.05351 0.06652 0.06853 Eigenvalues --- 0.07367 0.07638 0.07859 0.07877 0.07986 Eigenvalues --- 0.08547 0.08575 0.09604 0.10128 0.10229 Eigenvalues --- 0.11417 0.11877 0.11960 0.16000 0.16003 Eigenvalues --- 0.16659 0.18434 0.20896 0.21929 0.23485 Eigenvalues --- 0.24179 0.25520 0.26472 0.28339 0.29160 Eigenvalues --- 0.32648 0.33037 0.33066 0.33093 0.33208 Eigenvalues --- 0.33306 0.33313 0.33316 0.33800 0.33812 Eigenvalues --- 0.35254 0.35257 0.35772 0.35989 0.36028 Eigenvalues --- 0.38765 0.44995 0.51433 RFO step: Lambda=-9.02240212D-05 EMin= 3.60042299D-03 Quartic linear search produced a step of 0.06273. Iteration 1 RMS(Cart)= 0.00493305 RMS(Int)= 0.00002598 Iteration 2 RMS(Cart)= 0.00002755 RMS(Int)= 0.00001177 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53738 -0.00153 0.00008 -0.00328 -0.00318 2.53420 R2 2.86164 -0.00024 0.00073 -0.00117 -0.00042 2.86121 R3 2.03813 -0.00025 -0.00005 -0.00082 -0.00087 2.03726 R4 2.86164 -0.00024 0.00073 -0.00116 -0.00042 2.86122 R5 2.03813 -0.00025 -0.00005 -0.00082 -0.00087 2.03726 R6 2.93444 0.00031 0.00116 0.00116 0.00232 2.93676 R7 2.09288 -0.00033 0.00023 -0.00101 -0.00078 2.09210 R8 2.94119 -0.00090 0.00014 -0.00598 -0.00585 2.93534 R9 2.92455 -0.00088 0.00036 -0.00228 -0.00192 2.92263 R10 2.08647 0.00031 0.00018 0.00098 0.00116 2.08763 R11 2.08730 -0.00100 -0.00006 -0.00328 -0.00334 2.08395 R12 2.93444 0.00031 0.00116 0.00117 0.00233 2.93676 R13 2.08647 0.00031 0.00018 0.00098 0.00116 2.08764 R14 2.08730 -0.00100 -0.00006 -0.00328 -0.00334 2.08395 R15 2.09288 -0.00032 0.00023 -0.00101 -0.00078 2.09210 R16 2.94117 -0.00090 0.00014 -0.00596 -0.00583 2.93535 R17 2.07707 -0.00003 0.00004 -0.00010 -0.00006 2.07701 R18 2.07661 -0.00014 0.00009 -0.00047 -0.00038 2.07623 R19 2.72032 0.00023 0.00020 0.00027 0.00047 2.72079 R20 2.72032 0.00023 0.00020 0.00028 0.00047 2.72080 R21 2.93938 0.00074 0.00041 0.00310 0.00349 2.94287 R22 2.08956 0.00020 0.00034 0.00066 0.00100 2.09056 R23 2.72559 0.00100 0.00039 0.00235 0.00274 2.72833 R24 2.08956 0.00020 0.00034 0.00066 0.00100 2.09056 R25 2.72559 0.00100 0.00039 0.00235 0.00274 2.72833 A1 2.00140 0.00013 0.00000 -0.00021 -0.00023 2.00117 A2 2.20317 0.00005 0.00004 0.00099 0.00101 2.20418 A3 2.07862 -0.00018 0.00000 -0.00077 -0.00078 2.07784 A4 2.00140 0.00013 0.00000 -0.00021 -0.00023 2.00117 A5 2.20317 0.00005 0.00004 0.00098 0.00100 2.20418 A6 2.07861 -0.00018 0.00001 -0.00077 -0.00078 2.07784 A7 1.87689 -0.00040 -0.00188 -0.00385 -0.00576 1.87114 A8 1.96057 0.00007 -0.00028 -0.00141 -0.00170 1.95888 A9 1.89610 0.00022 0.00139 0.00367 0.00508 1.90117 A10 1.94868 0.00006 0.00022 0.00178 0.00199 1.95067 A11 1.84869 0.00035 0.00058 0.00209 0.00269 1.85139 A12 1.92841 -0.00027 0.00003 -0.00204 -0.00202 1.92639 A13 1.91887 -0.00007 -0.00008 -0.00070 -0.00079 1.91808 A14 1.90539 0.00014 -0.00023 0.00215 0.00192 1.90731 A15 1.93028 -0.00020 0.00078 -0.00364 -0.00287 1.92741 A16 1.92242 0.00000 -0.00052 0.00205 0.00152 1.92394 A17 1.93503 0.00007 0.00013 -0.00154 -0.00141 1.93363 A18 1.85066 0.00007 -0.00007 0.00184 0.00177 1.85243 A19 1.91888 -0.00007 -0.00008 -0.00070 -0.00080 1.91808 A20 1.92241 0.00001 -0.00052 0.00206 0.00153 1.92394 A21 1.93504 0.00007 0.00013 -0.00154 -0.00141 1.93362 A22 1.90538 0.00014 -0.00023 0.00216 0.00193 1.90731 A23 1.93029 -0.00020 0.00078 -0.00364 -0.00287 1.92742 A24 1.85065 0.00006 -0.00007 0.00184 0.00177 1.85243 A25 1.87688 -0.00040 -0.00188 -0.00385 -0.00575 1.87113 A26 1.96058 0.00006 -0.00029 -0.00142 -0.00171 1.95887 A27 1.89610 0.00022 0.00140 0.00367 0.00507 1.90118 A28 1.94869 0.00006 0.00022 0.00178 0.00198 1.95067 A29 1.84870 0.00035 0.00058 0.00208 0.00269 1.85139 A30 1.92838 -0.00027 0.00003 -0.00201 -0.00199 1.92639 A31 2.02378 0.00005 -0.00004 0.00087 0.00082 2.02460 A32 1.91377 -0.00004 0.00000 -0.00001 0.00000 1.91377 A33 1.91377 -0.00004 0.00000 0.00000 0.00000 1.91377 A34 1.87232 -0.00001 0.00015 0.00033 0.00050 1.87281 A35 1.87231 -0.00001 0.00015 0.00034 0.00050 1.87281 A36 1.86065 0.00005 -0.00027 -0.00175 -0.00207 1.85859 A37 1.91536 -0.00021 0.00004 -0.00079 -0.00077 1.91459 A38 1.95146 0.00019 0.00055 0.00278 0.00333 1.95480 A39 1.94256 0.00028 0.00019 0.00169 0.00189 1.94445 A40 1.99748 -0.00001 -0.00074 -0.00225 -0.00298 1.99450 A41 1.83491 -0.00016 -0.00014 -0.00129 -0.00144 1.83347 A42 1.81659 -0.00010 0.00008 -0.00023 -0.00016 1.81643 A43 1.91537 -0.00021 0.00004 -0.00080 -0.00078 1.91460 A44 1.95148 0.00019 0.00055 0.00277 0.00332 1.95479 A45 1.94258 0.00028 0.00019 0.00167 0.00188 1.94445 A46 1.99747 -0.00001 -0.00074 -0.00224 -0.00297 1.99451 A47 1.83489 -0.00015 -0.00014 -0.00127 -0.00142 1.83347 A48 1.81658 -0.00010 0.00008 -0.00022 -0.00015 1.81643 A49 1.90360 0.00010 0.00013 -0.00138 -0.00130 1.90229 A50 1.90359 0.00010 0.00013 -0.00138 -0.00130 1.90229 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D2 -3.14078 -0.00015 0.00263 -0.00357 -0.00094 3.14146 D3 3.14077 0.00015 -0.00263 0.00357 0.00094 -3.14147 D4 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 D5 1.00175 0.00030 0.00154 0.00393 0.00546 1.00721 D6 -3.13048 0.00013 0.00028 0.00256 0.00285 -3.12763 D7 -0.99175 -0.00002 0.00110 0.00165 0.00276 -0.98899 D8 -2.13908 0.00015 0.00398 0.00062 0.00458 -2.13450 D9 0.01187 -0.00001 0.00271 -0.00075 0.00197 0.01384 D10 2.15061 -0.00016 0.00353 -0.00166 0.00188 2.15248 D11 -1.00176 -0.00030 -0.00154 -0.00391 -0.00544 -1.00720 D12 3.13049 -0.00013 -0.00028 -0.00256 -0.00285 3.12764 D13 0.99173 0.00002 -0.00110 -0.00162 -0.00273 0.98900 D14 2.13909 -0.00015 -0.00398 -0.00063 -0.00458 2.13451 D15 -0.01184 0.00001 -0.00271 0.00073 -0.00200 -0.01384 D16 -2.15060 0.00016 -0.00353 0.00166 -0.00188 -2.15248 D17 0.95160 0.00014 0.00135 0.00330 0.00463 0.95623 D18 -1.15910 0.00009 0.00220 -0.00016 0.00203 -1.15707 D19 3.09427 0.00004 0.00198 -0.00157 0.00040 3.09467 D20 3.10981 -0.00001 -0.00019 0.00003 -0.00017 3.10964 D21 0.99910 -0.00006 0.00066 -0.00342 -0.00276 0.99634 D22 -1.03071 -0.00011 0.00044 -0.00483 -0.00440 -1.03511 D23 -1.07334 -0.00009 0.00033 -0.00013 0.00019 -1.07315 D24 3.09913 -0.00014 0.00118 -0.00358 -0.00240 3.09673 D25 1.06932 -0.00019 0.00096 -0.00500 -0.00403 1.06529 D26 -0.94088 0.00017 0.00097 0.00173 0.00270 -0.93818 D27 3.10630 0.00020 0.00149 0.00320 0.00469 3.11099 D28 1.08286 0.00002 0.00093 0.00067 0.00159 1.08445 D29 1.07100 -0.00001 -0.00025 0.00007 -0.00017 1.07083 D30 -1.16501 0.00002 0.00027 0.00154 0.00182 -1.16319 D31 3.09474 -0.00016 -0.00029 -0.00099 -0.00128 3.09346 D32 -3.09899 0.00013 0.00038 0.00235 0.00273 -3.09626 D33 0.94818 0.00015 0.00090 0.00382 0.00472 0.95291 D34 -1.07525 -0.00003 0.00034 0.00129 0.00162 -1.07363 D35 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D36 -2.10041 -0.00013 0.00068 -0.00354 -0.00286 -2.10327 D37 2.13990 -0.00026 0.00101 -0.00614 -0.00512 2.13477 D38 2.10045 0.00013 -0.00068 0.00353 0.00284 2.10330 D39 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D40 -2.04285 -0.00012 0.00033 -0.00261 -0.00228 -2.04513 D41 -2.13984 0.00026 -0.00101 0.00612 0.00510 -2.13474 D42 2.04292 0.00012 -0.00033 0.00258 0.00225 2.04516 D43 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00002 D44 -0.95163 -0.00014 -0.00135 -0.00330 -0.00463 -0.95625 D45 -3.10985 0.00001 0.00019 -0.00002 0.00019 -3.10965 D46 1.07333 0.00009 -0.00033 0.00012 -0.00020 1.07313 D47 1.15907 -0.00009 -0.00220 0.00017 -0.00202 1.15705 D48 -0.99915 0.00006 -0.00066 0.00345 0.00280 -0.99635 D49 -3.09916 0.00014 -0.00118 0.00359 0.00241 -3.09675 D50 -3.09431 -0.00004 -0.00198 0.00158 -0.00038 -3.09469 D51 1.03066 0.00011 -0.00043 0.00487 0.00443 1.03510 D52 -1.06935 0.00019 -0.00095 0.00500 0.00404 -1.06531 D53 0.94087 -0.00017 -0.00097 -0.00172 -0.00269 0.93817 D54 -3.10631 -0.00020 -0.00149 -0.00319 -0.00468 -3.11100 D55 -1.08288 -0.00002 -0.00093 -0.00066 -0.00158 -1.08446 D56 -1.07101 0.00001 0.00025 -0.00006 0.00018 -1.07083 D57 1.16499 -0.00002 -0.00027 -0.00153 -0.00181 1.16319 D58 -3.09476 0.00016 0.00029 0.00100 0.00130 -3.09346 D59 3.09898 -0.00013 -0.00038 -0.00235 -0.00273 3.09625 D60 -0.94820 -0.00015 -0.00090 -0.00381 -0.00471 -0.95291 D61 1.07523 0.00003 -0.00034 -0.00128 -0.00161 1.07362 D62 1.68334 -0.00020 -0.00081 -0.01656 -0.01738 1.66596 D63 -2.38838 -0.00017 -0.00077 -0.01526 -0.01602 -2.40440 D64 -0.38712 -0.00016 -0.00065 -0.01555 -0.01620 -0.40332 D65 -1.68334 0.00020 0.00081 0.01656 0.01738 -1.66596 D66 2.38838 0.00017 0.00077 0.01526 0.01602 2.40440 D67 0.38712 0.00016 0.00065 0.01556 0.01620 0.40332 D68 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D69 2.21030 0.00008 0.00019 0.00130 0.00149 2.21179 D70 -2.09078 -0.00014 -0.00017 -0.00085 -0.00102 -2.09180 D71 -2.21026 -0.00008 -0.00019 -0.00133 -0.00153 -2.21179 D72 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00000 D73 1.98213 -0.00021 -0.00036 -0.00218 -0.00254 1.97960 D74 2.09079 0.00014 0.00017 0.00084 0.00101 2.09180 D75 -1.98211 0.00021 0.00036 0.00216 0.00251 -1.97960 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.83673 -0.00027 -0.00036 -0.01020 -0.01057 1.82617 D78 -0.23588 -0.00008 -0.00042 -0.00937 -0.00978 -0.24566 D79 -2.34169 0.00004 0.00044 -0.00614 -0.00569 -2.34738 D80 -1.83674 0.00027 0.00036 0.01020 0.01057 -1.82617 D81 0.23588 0.00008 0.00042 0.00937 0.00978 0.24566 D82 2.34167 -0.00004 -0.00044 0.00616 0.00571 2.34738 Item Value Threshold Converged? Maximum Force 0.001532 0.000450 NO RMS Force 0.000292 0.000300 YES Maximum Displacement 0.032904 0.001800 NO RMS Displacement 0.004939 0.001200 NO Predicted change in Energy=-4.798423D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.087514 0.665679 -0.026055 2 6 0 -3.087662 2.006719 -0.025738 3 6 0 -2.967129 2.638755 -1.396311 4 6 0 -1.651372 2.110122 -2.032281 5 6 0 -1.651202 0.563533 -2.032637 6 6 0 -2.966850 0.034318 -1.396927 7 1 0 -3.163712 0.027384 0.839402 8 1 0 -3.164001 2.644587 0.840020 9 1 0 -2.985591 3.744754 -1.350711 10 1 0 -0.789022 2.492156 -1.457107 11 1 0 -0.788775 0.181424 -1.457624 12 1 0 -2.985077 -1.071708 -1.351848 13 1 0 -1.534089 0.172383 -3.057044 14 1 0 -1.534362 2.501770 -3.056511 15 6 0 -6.022440 1.336154 -1.162113 16 6 0 -4.120096 0.557977 -2.296152 17 6 0 -4.120261 2.115278 -2.295780 18 1 0 -5.820144 1.335918 -0.081783 19 1 0 -4.098512 0.103382 -3.304482 20 1 0 -4.098775 2.570361 -3.303891 21 1 0 -7.081707 1.336113 -1.453790 22 8 0 -5.411204 2.489913 -1.768909 23 8 0 -5.410958 0.182814 -1.769461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341040 0.000000 3 C 2.405228 1.514090 0.000000 4 C 2.858997 2.469785 1.554068 0.000000 5 C 2.469777 2.858994 2.538330 1.546590 0.000000 6 C 1.514090 2.405228 2.604437 2.538331 1.554068 7 H 1.078073 2.161485 3.443300 3.856363 3.289946 8 H 2.161485 1.078073 2.244988 3.289957 3.856360 9 H 3.353476 2.187862 1.107093 2.217363 3.516502 10 H 3.266037 2.751039 2.183881 1.104728 2.189561 11 H 2.751017 3.266019 3.284427 2.189562 1.104729 12 H 2.187860 3.353476 3.710773 3.516504 2.217365 13 H 3.441419 3.868746 3.300701 2.195160 1.102780 14 H 3.868743 3.441424 2.197236 1.102781 2.195161 15 C 3.217756 3.217751 3.329646 4.523544 4.523547 16 C 2.496230 2.884363 2.543360 2.928033 2.482923 17 C 2.884363 2.496224 1.553315 2.482916 2.928039 18 H 2.814176 2.814173 3.400745 4.667172 4.667171 19 H 3.476546 3.923604 3.368866 3.410864 2.796186 20 H 3.923604 3.476540 2.219045 2.796175 3.410874 21 H 4.294355 4.294350 4.316241 5.515640 5.515645 22 O 3.430000 2.944650 2.476789 3.788131 4.232978 23 O 2.944658 3.430000 3.484707 4.232975 3.788136 6 7 8 9 10 6 C 0.000000 7 H 2.244988 0.000000 8 H 3.443300 2.617203 0.000000 9 H 3.710772 4.318236 2.457946 0.000000 10 H 3.284437 4.121675 3.307651 2.530857 0.000000 11 H 2.183881 3.307625 4.121656 4.187452 2.310732 12 H 1.107094 2.457944 4.318235 4.816462 4.187465 13 H 2.197238 4.225989 4.894438 4.216665 2.914836 14 H 3.300691 4.894435 4.226000 2.561411 1.764573 15 C 3.329646 3.727099 3.727091 3.880641 5.367683 16 C 1.553319 3.320827 3.886340 3.512336 3.942220 17 C 2.543361 3.886341 3.320820 2.199051 3.455802 18 H 3.400743 3.101205 3.101199 3.930313 5.342340 19 H 2.219052 4.248693 4.950549 4.279650 4.480152 20 H 3.368869 4.950550 4.248684 2.536393 3.790936 21 H 4.316243 4.724636 4.724626 4.752930 6.397995 22 O 3.484707 4.233031 3.446789 2.762809 4.632687 23 O 2.476791 3.446801 4.233029 4.329569 5.176187 11 12 13 14 15 11 H 0.000000 12 H 2.530864 0.000000 13 H 1.764573 2.561411 0.000000 14 H 2.914849 4.216657 2.329387 0.000000 15 C 5.367679 3.880640 5.009034 5.009016 0.000000 16 C 3.455809 2.199057 2.723063 3.323025 2.347449 17 C 3.942220 3.512339 3.323048 2.723043 2.347449 18 H 5.342328 3.930309 5.345677 5.345666 1.099107 19 H 3.790954 2.536405 2.577257 3.519747 3.132247 20 H 4.480159 4.279657 3.519779 2.577230 3.132246 21 H 6.397993 4.752933 5.890735 5.890714 1.098692 22 O 5.176183 4.329569 4.697048 4.085090 1.439781 23 O 4.632690 2.762810 4.085106 4.697025 1.439783 16 17 18 19 20 16 C 0.000000 17 C 1.557300 0.000000 18 H 2.898065 2.898065 0.000000 19 H 1.106279 2.250706 3.856028 0.000000 20 H 2.250707 1.106278 3.856027 2.466979 0.000000 21 H 3.175880 3.175879 1.863852 3.720772 3.720770 22 O 2.382713 1.443772 2.084546 3.126768 2.021166 23 O 1.443771 2.382713 2.084547 2.021166 3.126768 21 22 23 21 H 0.000000 22 O 2.054541 0.000000 23 O 2.054544 2.307099 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 0.601395 -0.670524 1.468697 2 6 0 0.601390 0.670516 1.468700 3 6 0 0.723946 1.302219 0.098152 4 6 0 2.040553 0.773297 -0.535816 5 6 0 2.040559 -0.773292 -0.535809 6 6 0 0.723948 -1.302219 0.098146 7 1 0 0.523895 -1.308608 2.334193 8 1 0 0.523883 1.308596 2.334199 9 1 0 0.705536 2.408230 0.143467 10 1 0 2.902122 1.155374 0.040499 11 1 0 2.902123 -1.155358 0.040523 12 1 0 0.705539 -2.408232 0.143458 13 1 0 2.159092 -1.164694 -1.559957 14 1 0 2.159066 1.164693 -1.559969 15 6 0 -2.331835 -0.000003 0.328295 16 6 0 -0.427957 -0.778647 -0.802846 17 6 0 -0.427958 0.778653 -0.802838 18 1 0 -2.131081 -0.000008 1.408913 19 1 0 -0.404983 -1.233481 -1.811037 20 1 0 -0.404984 1.233498 -1.811025 21 1 0 -3.390685 0.000000 0.035107 22 8 0 -1.719611 1.153549 -0.277898 23 8 0 -1.719610 -1.153550 -0.277910 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0285741 1.1691194 1.0609871 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 388.0221562436 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\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 -0.000863 -0.000004 Ang= -0.10 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) = -0.114041406909 A.U. after 10 cycles NFock= 9 Conv=0.68D-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 -0.000129894 -0.000343134 0.000241276 2 6 -0.000128438 0.000343227 0.000241143 3 6 0.000219544 0.000142327 -0.000048933 4 6 0.000323113 0.000020206 -0.000175870 5 6 0.000323312 -0.000020368 -0.000176361 6 6 0.000219179 -0.000142320 -0.000050110 7 1 -0.000014667 -0.000119062 0.000017237 8 1 -0.000014640 0.000119096 0.000017269 9 1 0.000069409 0.000036965 0.000008456 10 1 -0.000138220 0.000014268 -0.000015152 11 1 -0.000138702 -0.000014038 -0.000015571 12 1 0.000069283 -0.000036214 0.000007950 13 1 -0.000101131 -0.000060919 0.000032989 14 1 -0.000100973 0.000060683 0.000033144 15 6 0.000033318 -0.000000491 0.000259465 16 6 0.000225971 -0.000459979 0.000155107 17 6 0.000224147 0.000459333 0.000154173 18 1 0.000066041 -0.000000111 -0.000010084 19 1 -0.000181660 0.000025824 0.000111525 20 1 -0.000182032 -0.000026039 0.000110912 21 1 0.000155497 -0.000000205 0.000073482 22 8 -0.000399026 -0.000062731 -0.000486269 23 8 -0.000399432 0.000063682 -0.000485780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000486269 RMS 0.000189406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000528993 RMS 0.000097877 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.28D-05 DEPred=-4.80D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 5.54D-02 DXNew= 1.0140D+00 1.6612D-01 Trust test= 1.10D+00 RLast= 5.54D-02 DXMaxT set to 6.03D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00360 0.00608 0.00892 0.01299 0.01656 Eigenvalues --- 0.01928 0.01943 0.02682 0.03154 0.03621 Eigenvalues --- 0.03980 0.04477 0.04481 0.04910 0.04918 Eigenvalues --- 0.04922 0.05076 0.05157 0.06850 0.07129 Eigenvalues --- 0.07392 0.07635 0.07859 0.07953 0.08516 Eigenvalues --- 0.08546 0.08726 0.09473 0.10135 0.10195 Eigenvalues --- 0.11401 0.11863 0.12067 0.15949 0.16000 Eigenvalues --- 0.16677 0.18404 0.20589 0.21932 0.23251 Eigenvalues --- 0.24015 0.25518 0.26520 0.28332 0.29356 Eigenvalues --- 0.32523 0.33019 0.33066 0.33093 0.33299 Eigenvalues --- 0.33306 0.33313 0.33650 0.33808 0.33994 Eigenvalues --- 0.35217 0.35667 0.35761 0.35989 0.36781 Eigenvalues --- 0.38734 0.44440 0.54626 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.99480959D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11012 -0.11012 Iteration 1 RMS(Cart)= 0.00286834 RMS(Int)= 0.00001145 Iteration 2 RMS(Cart)= 0.00001305 RMS(Int)= 0.00000511 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53420 0.00053 -0.00035 0.00096 0.00061 2.53481 R2 2.86121 0.00027 -0.00005 0.00103 0.00098 2.86220 R3 2.03726 0.00009 -0.00010 0.00021 0.00011 2.03737 R4 2.86122 0.00027 -0.00005 0.00103 0.00098 2.86220 R5 2.03726 0.00009 -0.00010 0.00021 0.00011 2.03737 R6 2.93676 0.00017 0.00026 0.00072 0.00098 2.93774 R7 2.09210 0.00004 -0.00009 0.00009 0.00001 2.09211 R8 2.93534 0.00020 -0.00064 0.00040 -0.00024 2.93510 R9 2.92263 0.00021 -0.00021 0.00052 0.00031 2.92294 R10 2.08763 -0.00011 0.00013 -0.00030 -0.00017 2.08746 R11 2.08395 -0.00002 -0.00037 -0.00024 -0.00061 2.08335 R12 2.93676 0.00017 0.00026 0.00072 0.00098 2.93774 R13 2.08764 -0.00011 0.00013 -0.00030 -0.00017 2.08746 R14 2.08395 -0.00002 -0.00037 -0.00024 -0.00060 2.08335 R15 2.09210 0.00004 -0.00009 0.00009 0.00001 2.09211 R16 2.93535 0.00020 -0.00064 0.00039 -0.00025 2.93510 R17 2.07701 0.00000 -0.00001 0.00001 0.00000 2.07701 R18 2.07623 -0.00017 -0.00004 -0.00056 -0.00061 2.07562 R19 2.72079 0.00001 0.00005 -0.00008 -0.00003 2.72077 R20 2.72080 0.00001 0.00005 -0.00008 -0.00003 2.72077 R21 2.94287 0.00038 0.00038 0.00191 0.00230 2.94517 R22 2.09056 -0.00012 0.00011 -0.00031 -0.00020 2.09036 R23 2.72833 0.00011 0.00030 0.00044 0.00074 2.72907 R24 2.09056 -0.00012 0.00011 -0.00031 -0.00020 2.09036 R25 2.72833 0.00011 0.00030 0.00044 0.00074 2.72907 A1 2.00117 -0.00005 -0.00003 -0.00006 -0.00009 2.00109 A2 2.20418 0.00011 0.00011 0.00066 0.00078 2.20495 A3 2.07784 -0.00006 -0.00009 -0.00060 -0.00069 2.07715 A4 2.00117 -0.00005 -0.00002 -0.00006 -0.00009 2.00109 A5 2.20418 0.00011 0.00011 0.00067 0.00078 2.20495 A6 2.07784 -0.00006 -0.00009 -0.00060 -0.00069 2.07715 A7 1.87114 0.00012 -0.00063 0.00070 0.00006 1.87120 A8 1.95888 -0.00004 -0.00019 -0.00007 -0.00026 1.95862 A9 1.90117 -0.00001 0.00056 -0.00010 0.00046 1.90163 A10 1.95067 -0.00001 0.00022 -0.00040 -0.00018 1.95049 A11 1.85139 -0.00009 0.00030 -0.00052 -0.00023 1.85116 A12 1.92639 0.00003 -0.00022 0.00038 0.00016 1.92655 A13 1.91808 0.00003 -0.00009 0.00009 0.00000 1.91808 A14 1.90731 -0.00005 0.00021 -0.00070 -0.00049 1.90683 A15 1.92741 -0.00009 -0.00032 -0.00116 -0.00147 1.92594 A16 1.92394 0.00001 0.00017 0.00059 0.00076 1.92470 A17 1.93363 0.00007 -0.00015 0.00067 0.00052 1.93414 A18 1.85243 0.00003 0.00019 0.00049 0.00069 1.85312 A19 1.91808 0.00003 -0.00009 0.00009 0.00000 1.91808 A20 1.92394 0.00001 0.00017 0.00059 0.00076 1.92470 A21 1.93362 0.00007 -0.00016 0.00067 0.00052 1.93414 A22 1.90731 -0.00005 0.00021 -0.00070 -0.00048 1.90683 A23 1.92742 -0.00009 -0.00032 -0.00116 -0.00147 1.92594 A24 1.85243 0.00003 0.00020 0.00050 0.00069 1.85312 A25 1.87113 0.00012 -0.00063 0.00071 0.00007 1.87120 A26 1.95887 -0.00004 -0.00019 -0.00007 -0.00026 1.95862 A27 1.90118 -0.00001 0.00056 -0.00011 0.00045 1.90163 A28 1.95067 -0.00001 0.00022 -0.00040 -0.00018 1.95049 A29 1.85139 -0.00009 0.00030 -0.00053 -0.00023 1.85116 A30 1.92639 0.00003 -0.00022 0.00038 0.00016 1.92655 A31 2.02460 0.00002 0.00009 0.00040 0.00049 2.02509 A32 1.91377 0.00004 0.00000 0.00060 0.00061 1.91437 A33 1.91377 0.00004 0.00000 0.00060 0.00060 1.91437 A34 1.87281 -0.00007 0.00005 -0.00029 -0.00023 1.87258 A35 1.87281 -0.00007 0.00006 -0.00030 -0.00023 1.87258 A36 1.85859 0.00004 -0.00023 -0.00118 -0.00144 1.85714 A37 1.91459 0.00000 -0.00008 -0.00012 -0.00021 1.91438 A38 1.95480 0.00002 0.00037 0.00114 0.00151 1.95631 A39 1.94445 0.00019 0.00021 0.00210 0.00231 1.94676 A40 1.99450 -0.00002 -0.00033 -0.00042 -0.00075 1.99376 A41 1.83347 -0.00007 -0.00016 -0.00080 -0.00096 1.83251 A42 1.81643 -0.00012 -0.00002 -0.00199 -0.00201 1.81442 A43 1.91460 0.00000 -0.00009 -0.00013 -0.00021 1.91438 A44 1.95479 0.00002 0.00037 0.00115 0.00151 1.95630 A45 1.94445 0.00019 0.00021 0.00210 0.00231 1.94676 A46 1.99451 -0.00002 -0.00033 -0.00042 -0.00075 1.99376 A47 1.83347 -0.00007 -0.00016 -0.00080 -0.00096 1.83251 A48 1.81643 -0.00012 -0.00002 -0.00199 -0.00201 1.81442 A49 1.90229 0.00001 -0.00014 -0.00119 -0.00137 1.90093 A50 1.90229 0.00001 -0.00014 -0.00119 -0.00137 1.90093 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 3.14146 0.00004 -0.00010 0.00054 0.00044 -3.14129 D3 -3.14147 -0.00004 0.00010 -0.00053 -0.00043 3.14129 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00721 -0.00010 0.00060 -0.00060 0.00000 1.00721 D6 -3.12763 -0.00005 0.00031 -0.00066 -0.00034 -3.12798 D7 -0.98899 -0.00005 0.00030 -0.00030 0.00001 -0.98898 D8 -2.13450 -0.00005 0.00050 -0.00010 0.00040 -2.13410 D9 0.01384 -0.00001 0.00022 -0.00016 0.00006 0.01390 D10 2.15248 0.00000 0.00021 0.00020 0.00041 2.15290 D11 -1.00720 0.00010 -0.00060 0.00058 -0.00002 -1.00721 D12 3.12764 0.00005 -0.00031 0.00065 0.00033 3.12797 D13 0.98900 0.00004 -0.00030 0.00028 -0.00002 0.98898 D14 2.13451 0.00005 -0.00050 0.00009 -0.00041 2.13410 D15 -0.01384 0.00001 -0.00022 0.00016 -0.00007 -0.01390 D16 -2.15248 0.00000 -0.00021 -0.00021 -0.00042 -2.15290 D17 0.95623 -0.00004 0.00051 -0.00043 0.00007 0.95631 D18 -1.15707 -0.00004 0.00022 -0.00078 -0.00055 -1.15762 D19 3.09467 0.00001 0.00004 -0.00030 -0.00026 3.09441 D20 3.10964 -0.00002 -0.00002 -0.00030 -0.00032 3.10932 D21 0.99634 -0.00002 -0.00030 -0.00064 -0.00094 0.99539 D22 -1.03511 0.00003 -0.00048 -0.00016 -0.00065 -1.03576 D23 -1.07315 -0.00004 0.00002 -0.00039 -0.00037 -1.07352 D24 3.09673 -0.00004 -0.00026 -0.00073 -0.00100 3.09574 D25 1.06529 0.00001 -0.00044 -0.00026 -0.00070 1.06459 D26 -0.93818 -0.00007 0.00030 -0.00024 0.00006 -0.93811 D27 3.11099 -0.00006 0.00052 -0.00046 0.00006 3.11105 D28 1.08445 -0.00004 0.00018 -0.00005 0.00012 1.08457 D29 1.07083 0.00001 -0.00002 0.00026 0.00024 1.07107 D30 -1.16319 0.00003 0.00020 0.00003 0.00023 -1.16295 D31 3.09346 0.00004 -0.00014 0.00044 0.00029 3.09376 D32 -3.09626 -0.00003 0.00030 -0.00033 -0.00003 -3.09629 D33 0.95291 -0.00002 0.00052 -0.00056 -0.00004 0.95287 D34 -1.07363 -0.00001 0.00018 -0.00015 0.00003 -1.07360 D35 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D36 -2.10327 0.00003 -0.00031 0.00042 0.00011 -2.10316 D37 2.13477 -0.00005 -0.00056 -0.00096 -0.00153 2.13325 D38 2.10330 -0.00003 0.00031 -0.00044 -0.00013 2.10316 D39 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D40 -2.04513 -0.00008 -0.00025 -0.00140 -0.00165 -2.04678 D41 -2.13474 0.00005 0.00056 0.00094 0.00150 -2.13324 D42 2.04516 0.00008 0.00025 0.00137 0.00162 2.04678 D43 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D44 -0.95625 0.00004 -0.00051 0.00045 -0.00005 -0.95631 D45 -3.10965 0.00002 0.00002 0.00031 0.00033 -3.10932 D46 1.07313 0.00004 -0.00002 0.00041 0.00039 1.07352 D47 1.15705 0.00004 -0.00022 0.00080 0.00057 1.15762 D48 -0.99635 0.00002 0.00031 0.00065 0.00096 -0.99539 D49 -3.09675 0.00004 0.00026 0.00075 0.00102 -3.09574 D50 -3.09469 -0.00001 -0.00004 0.00032 0.00028 -3.09441 D51 1.03510 -0.00003 0.00049 0.00018 0.00066 1.03576 D52 -1.06531 -0.00001 0.00045 0.00028 0.00072 -1.06459 D53 0.93817 0.00007 -0.00030 0.00024 -0.00006 0.93811 D54 -3.11100 0.00006 -0.00052 0.00047 -0.00005 -3.11105 D55 -1.08446 0.00004 -0.00017 0.00005 -0.00011 -1.08457 D56 -1.07083 -0.00001 0.00002 -0.00026 -0.00024 -1.07107 D57 1.16319 -0.00003 -0.00020 -0.00003 -0.00023 1.16295 D58 -3.09346 -0.00004 0.00014 -0.00045 -0.00030 -3.09376 D59 3.09625 0.00003 -0.00030 0.00033 0.00003 3.09628 D60 -0.95291 0.00002 -0.00052 0.00056 0.00004 -0.95287 D61 1.07362 0.00001 -0.00018 0.00015 -0.00002 1.07360 D62 1.66596 -0.00009 -0.00191 -0.01050 -0.01242 1.65355 D63 -2.40440 -0.00009 -0.00176 -0.00981 -0.01157 -2.41597 D64 -0.40332 -0.00018 -0.00178 -0.01086 -0.01264 -0.41596 D65 -1.66596 0.00009 0.00191 0.01050 0.01242 -1.65355 D66 2.40440 0.00009 0.00176 0.00982 0.01157 2.41597 D67 0.40332 0.00018 0.00178 0.01086 0.01264 0.41596 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.21179 0.00001 0.00016 0.00111 0.00128 2.21307 D70 -2.09180 -0.00019 -0.00011 -0.00196 -0.00208 -2.09387 D71 -2.21179 -0.00001 -0.00017 -0.00111 -0.00128 -2.21307 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 1.97960 -0.00019 -0.00028 -0.00307 -0.00335 1.97625 D74 2.09180 0.00019 0.00011 0.00196 0.00208 2.09387 D75 -1.97960 0.00019 0.00028 0.00308 0.00335 -1.97624 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.82617 -0.00004 -0.00116 -0.00605 -0.00721 1.81895 D78 -0.24566 -0.00010 -0.00108 -0.00653 -0.00760 -0.25326 D79 -2.34738 0.00001 -0.00063 -0.00478 -0.00541 -2.35279 D80 -1.82617 0.00004 0.00116 0.00605 0.00721 -1.81896 D81 0.24566 0.00010 0.00108 0.00652 0.00759 0.25326 D82 2.34738 -0.00001 0.00063 0.00478 0.00541 2.35279 Item Value Threshold Converged? Maximum Force 0.000529 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.023241 0.001800 NO RMS Displacement 0.002871 0.001200 NO Predicted change in Energy=-9.186053D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.089417 0.665520 -0.025681 2 6 0 -3.089559 2.006883 -0.025364 3 6 0 -2.967892 2.639014 -1.396367 4 6 0 -1.651205 2.110205 -2.031534 5 6 0 -1.651039 0.563451 -2.031898 6 6 0 -2.967614 0.034061 -1.396982 7 1 0 -3.165890 0.026517 0.839302 8 1 0 -3.166169 2.645461 0.839920 9 1 0 -2.986068 3.745013 -1.350564 10 1 0 -0.789681 2.492986 -1.455795 11 1 0 -0.789434 0.180583 -1.456338 12 1 0 -2.985551 -1.071964 -1.351698 13 1 0 -1.534755 0.171886 -3.055897 14 1 0 -1.535007 2.502277 -3.055348 15 6 0 -6.019511 1.336153 -1.161254 16 6 0 -4.119796 0.557368 -2.297544 17 6 0 -4.119964 2.115884 -2.297176 18 1 0 -5.807845 1.335920 -0.082721 19 1 0 -4.098316 0.103566 -3.306116 20 1 0 -4.098582 2.570169 -3.305533 21 1 0 -7.080824 1.336107 -1.444159 22 8 0 -5.413292 2.489280 -1.774220 23 8 0 -5.413044 0.183448 -1.774767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341363 0.000000 3 C 2.405873 1.514609 0.000000 4 C 2.859898 2.470679 1.554587 0.000000 5 C 2.470680 2.859897 2.538890 1.546754 0.000000 6 C 1.514610 2.405874 2.604952 2.538889 1.554587 7 H 1.078132 2.162250 3.444207 3.857165 3.290420 8 H 2.162249 1.078132 2.245069 3.290420 3.857165 9 H 3.353994 2.188141 1.107097 2.217697 3.516938 10 H 3.267055 2.751703 2.183910 1.104636 2.190191 11 H 2.751703 3.267053 3.285295 2.190192 1.104637 12 H 2.188141 3.353994 3.711288 3.516938 2.217697 13 H 3.441346 3.868948 3.300703 2.195440 1.102460 14 H 3.868947 3.441344 2.196378 1.102460 2.195441 15 C 3.213211 3.213214 3.326424 4.520911 4.520911 16 C 2.496946 2.885357 2.544062 2.928482 2.483015 17 C 2.885355 2.496947 1.553187 2.483016 2.928482 18 H 2.800454 2.800458 3.389551 4.655647 4.655646 19 H 3.477776 3.924734 3.369494 3.411673 2.797193 20 H 3.924733 3.477776 2.219935 2.797194 3.411675 21 H 4.288717 4.288719 4.314632 5.515885 5.515885 22 O 3.432766 2.948040 2.478946 3.789882 4.234354 23 O 2.948040 3.432770 3.485937 4.234354 3.789881 6 7 8 9 10 6 C 0.000000 7 H 2.245069 0.000000 8 H 3.444207 2.618944 0.000000 9 H 3.711288 4.319151 2.457574 0.000000 10 H 3.285295 4.122780 3.307757 2.530368 0.000000 11 H 2.183910 3.307756 4.122778 4.188264 2.312403 12 H 1.107097 2.457573 4.319150 4.816977 4.188264 13 H 2.196379 4.225436 4.894637 4.216836 2.915984 14 H 3.300702 4.894637 4.225436 2.560520 1.764700 15 C 3.326422 3.722972 3.722975 3.878172 5.364340 16 C 1.553186 3.321377 3.887572 3.513288 3.942693 17 C 2.544061 3.887571 3.321377 2.199058 3.455563 18 H 3.389548 3.089432 3.089437 3.920916 5.329739 19 H 2.219935 4.249688 4.951741 4.280353 4.481081 20 H 3.369495 4.951740 4.249687 2.537686 3.791611 21 H 4.314631 4.717618 4.717621 4.751696 6.396638 22 O 3.485936 4.236332 3.450751 2.765460 4.634565 23 O 2.478945 3.450751 4.236336 4.330694 5.177953 11 12 13 14 15 11 H 0.000000 12 H 2.530367 0.000000 13 H 1.764701 2.560521 0.000000 14 H 2.915987 4.216836 2.330391 0.000000 15 C 5.364338 3.878171 5.005819 5.005818 0.000000 16 C 3.455562 2.199058 2.721421 3.322360 2.346610 17 C 3.942694 3.513289 3.322362 2.721420 2.346610 18 H 5.329736 3.920912 5.334234 5.334234 1.099107 19 H 3.791611 2.537689 2.576650 3.519553 3.132203 20 H 4.481083 4.280355 3.519558 2.576649 3.132203 21 H 6.396638 4.751695 5.891688 5.891686 1.098371 22 O 5.177953 4.330693 4.696388 4.084428 1.439767 23 O 4.634564 2.765459 4.084428 4.696385 1.439768 16 17 18 19 20 16 C 0.000000 17 C 1.558516 0.000000 18 H 2.891556 2.891557 0.000000 19 H 1.106171 2.251189 3.851164 0.000000 20 H 2.251190 1.106171 3.851165 2.466603 0.000000 21 H 3.178425 3.178424 1.863863 3.725774 3.725773 22 O 2.383125 1.444162 2.084966 3.125299 2.019882 23 O 1.444162 2.383124 2.084966 2.019881 3.125299 21 22 23 21 H 0.000000 22 O 2.054120 0.000000 23 O 2.054121 2.305832 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 0.601487 -0.670679 1.469332 2 6 0 0.601489 0.670684 1.469330 3 6 0 0.723733 1.302476 0.098222 4 6 0 2.040599 0.773375 -0.536329 5 6 0 2.040599 -0.773378 -0.536327 6 6 0 0.723731 -1.302476 0.098226 7 1 0 0.524623 -1.309468 2.334438 8 1 0 0.524626 1.309476 2.334434 9 1 0 0.705660 2.408489 0.143757 10 1 0 2.901951 1.156200 0.039639 11 1 0 2.901949 -1.156203 0.039645 12 1 0 0.705658 -2.408488 0.143766 13 1 0 2.157222 -1.165199 -1.560189 14 1 0 2.157220 1.165192 -1.560193 15 6 0 -2.328113 0.000000 0.332511 16 6 0 -0.428060 -0.779259 -0.802889 17 6 0 -0.428060 0.779257 -0.802890 18 1 0 -2.116848 0.000000 1.411123 19 1 0 -0.406254 -1.233303 -1.811344 20 1 0 -0.406254 1.233300 -1.811347 21 1 0 -3.389320 0.000001 0.049211 22 8 0 -1.721542 1.152916 -0.280504 23 8 0 -1.721542 -1.152916 -0.280503 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0272314 1.1689183 1.0611322 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 388.0011736533 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\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000208 0.000001 Ang= 0.02 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) = -0.114053506520 A.U. after 10 cycles NFock= 9 Conv=0.33D-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 -0.000068108 -0.000010233 -0.000103513 2 6 -0.000068569 0.000010085 -0.000103592 3 6 0.000191764 -0.000113254 0.000113480 4 6 -0.000040192 -0.000048238 0.000070838 5 6 -0.000040146 0.000048188 0.000071204 6 6 0.000192069 0.000112929 0.000113885 7 1 -0.000015685 -0.000022819 -0.000001181 8 1 -0.000015634 0.000022920 -0.000001071 9 1 0.000074350 0.000009301 0.000007485 10 1 -0.000099978 -0.000047799 -0.000027135 11 1 -0.000100149 0.000047960 -0.000027295 12 1 0.000074284 -0.000009127 0.000007366 13 1 0.000018336 -0.000048117 -0.000124083 14 1 0.000018390 0.000048091 -0.000124033 15 6 -0.000064104 -0.000000277 0.000240437 16 6 -0.000013878 0.000019977 0.000136478 17 6 -0.000013382 -0.000019580 0.000136703 18 1 -0.000000933 0.000000061 0.000002541 19 1 -0.000010908 -0.000014244 0.000099706 20 1 -0.000010975 0.000014042 0.000099813 21 1 0.000032719 -0.000000043 0.000048213 22 8 -0.000019455 -0.000105752 -0.000318215 23 8 -0.000019816 0.000105928 -0.000318031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318215 RMS 0.000093173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149007 RMS 0.000046606 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.21D-05 DEPred=-9.19D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 3.58D-02 DXNew= 1.0140D+00 1.0744D-01 Trust test= 1.32D+00 RLast= 3.58D-02 DXMaxT set to 6.03D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00361 0.00603 0.00609 0.01266 0.01655 Eigenvalues --- 0.01929 0.01962 0.02665 0.03154 0.03623 Eigenvalues --- 0.03976 0.04479 0.04485 0.04911 0.04918 Eigenvalues --- 0.04925 0.05088 0.05227 0.06855 0.07164 Eigenvalues --- 0.07558 0.07633 0.07754 0.07856 0.08139 Eigenvalues --- 0.08529 0.08598 0.09551 0.10137 0.10181 Eigenvalues --- 0.11390 0.11856 0.12013 0.15916 0.16000 Eigenvalues --- 0.16682 0.18400 0.20337 0.21934 0.23719 Eigenvalues --- 0.24953 0.25519 0.26561 0.28332 0.29623 Eigenvalues --- 0.32957 0.33066 0.33093 0.33233 0.33306 Eigenvalues --- 0.33313 0.33342 0.33797 0.33808 0.34437 Eigenvalues --- 0.35188 0.35761 0.35932 0.35989 0.37055 Eigenvalues --- 0.38708 0.46466 0.55697 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.12869429D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.45786 -0.47290 0.01504 Iteration 1 RMS(Cart)= 0.00204788 RMS(Int)= 0.00000667 Iteration 2 RMS(Cart)= 0.00000671 RMS(Int)= 0.00000412 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53481 -0.00001 0.00033 -0.00053 -0.00021 2.53460 R2 2.86220 -0.00010 0.00046 -0.00077 -0.00031 2.86189 R3 2.03737 0.00001 0.00006 -0.00005 0.00002 2.03739 R4 2.86220 -0.00010 0.00046 -0.00077 -0.00031 2.86189 R5 2.03737 0.00001 0.00006 -0.00005 0.00002 2.03739 R6 2.93774 -0.00008 0.00041 -0.00040 0.00001 2.93775 R7 2.09211 0.00001 0.00002 -0.00003 -0.00002 2.09209 R8 2.93510 0.00000 -0.00002 -0.00005 -0.00007 2.93503 R9 2.92294 -0.00009 0.00017 -0.00086 -0.00068 2.92226 R10 2.08746 -0.00011 -0.00010 -0.00029 -0.00039 2.08707 R11 2.08335 0.00013 -0.00023 0.00043 0.00020 2.08355 R12 2.93774 -0.00008 0.00041 -0.00040 0.00001 2.93775 R13 2.08746 -0.00011 -0.00010 -0.00029 -0.00039 2.08707 R14 2.08335 0.00013 -0.00023 0.00043 0.00020 2.08355 R15 2.09211 0.00001 0.00001 -0.00003 -0.00002 2.09210 R16 2.93510 0.00000 -0.00003 -0.00004 -0.00007 2.93503 R17 2.07701 0.00000 0.00000 0.00001 0.00001 2.07702 R18 2.07562 -0.00004 -0.00027 -0.00005 -0.00032 2.07530 R19 2.72077 0.00002 -0.00002 0.00021 0.00019 2.72096 R20 2.72077 0.00002 -0.00002 0.00021 0.00019 2.72096 R21 2.94517 -0.00008 0.00100 -0.00043 0.00057 2.94574 R22 2.09036 -0.00009 -0.00011 -0.00020 -0.00031 2.09005 R23 2.72907 -0.00004 0.00030 -0.00001 0.00029 2.72936 R24 2.09036 -0.00009 -0.00011 -0.00020 -0.00031 2.09005 R25 2.72907 -0.00004 0.00030 -0.00001 0.00029 2.72936 A1 2.00109 0.00000 -0.00004 -0.00001 -0.00005 2.00104 A2 2.20495 0.00002 0.00034 0.00004 0.00038 2.20533 A3 2.07715 -0.00002 -0.00030 -0.00002 -0.00033 2.07682 A4 2.00109 0.00000 -0.00004 -0.00001 -0.00005 2.00104 A5 2.20495 0.00002 0.00034 0.00003 0.00037 2.20533 A6 2.07715 -0.00002 -0.00030 -0.00003 -0.00033 2.07682 A7 1.87120 0.00009 0.00012 0.00077 0.00089 1.87208 A8 1.95862 -0.00001 -0.00009 -0.00013 -0.00022 1.95840 A9 1.90163 -0.00004 0.00013 -0.00030 -0.00016 1.90147 A10 1.95049 -0.00003 -0.00011 -0.00052 -0.00063 1.94985 A11 1.85116 -0.00005 -0.00015 -0.00032 -0.00046 1.85069 A12 1.92655 0.00004 0.00010 0.00049 0.00059 1.92714 A13 1.91808 0.00001 0.00001 -0.00002 -0.00001 1.91808 A14 1.90683 -0.00002 -0.00025 -0.00012 -0.00037 1.90645 A15 1.92594 0.00001 -0.00063 0.00043 -0.00021 1.92574 A16 1.92470 -0.00003 0.00032 -0.00045 -0.00013 1.92457 A17 1.93414 0.00002 0.00026 0.00001 0.00026 1.93441 A18 1.85312 0.00001 0.00029 0.00016 0.00045 1.85356 A19 1.91808 0.00001 0.00001 -0.00002 -0.00001 1.91808 A20 1.92470 -0.00003 0.00032 -0.00045 -0.00013 1.92457 A21 1.93414 0.00002 0.00026 0.00001 0.00026 1.93441 A22 1.90683 -0.00002 -0.00025 -0.00012 -0.00037 1.90645 A23 1.92594 0.00001 -0.00063 0.00042 -0.00021 1.92574 A24 1.85312 0.00001 0.00029 0.00016 0.00045 1.85356 A25 1.87120 0.00009 0.00012 0.00077 0.00089 1.87209 A26 1.95862 -0.00001 -0.00009 -0.00013 -0.00022 1.95840 A27 1.90163 -0.00004 0.00013 -0.00030 -0.00016 1.90147 A28 1.95049 -0.00003 -0.00011 -0.00052 -0.00063 1.94985 A29 1.85116 -0.00005 -0.00015 -0.00032 -0.00047 1.85069 A30 1.92655 0.00004 0.00010 0.00049 0.00059 1.92714 A31 2.02509 -0.00002 0.00021 -0.00010 0.00011 2.02520 A32 1.91437 0.00006 0.00028 0.00050 0.00078 1.91516 A33 1.91437 0.00006 0.00028 0.00051 0.00079 1.91516 A34 1.87258 0.00002 -0.00011 0.00016 0.00006 1.87264 A35 1.87258 0.00002 -0.00011 0.00017 0.00006 1.87264 A36 1.85714 -0.00015 -0.00063 -0.00139 -0.00205 1.85510 A37 1.91438 -0.00001 -0.00008 -0.00014 -0.00022 1.91416 A38 1.95631 -0.00004 0.00064 -0.00058 0.00006 1.95636 A39 1.94676 0.00010 0.00103 0.00116 0.00219 1.94896 A40 1.99376 0.00002 -0.00030 0.00014 -0.00016 1.99360 A41 1.83251 -0.00002 -0.00042 -0.00028 -0.00071 1.83180 A42 1.81442 -0.00005 -0.00092 -0.00020 -0.00112 1.81331 A43 1.91438 -0.00001 -0.00008 -0.00014 -0.00022 1.91416 A44 1.95630 -0.00004 0.00064 -0.00058 0.00006 1.95636 A45 1.94676 0.00010 0.00103 0.00116 0.00219 1.94896 A46 1.99376 0.00002 -0.00030 0.00014 -0.00015 1.99360 A47 1.83251 -0.00002 -0.00042 -0.00028 -0.00071 1.83180 A48 1.81442 -0.00005 -0.00092 -0.00020 -0.00111 1.81331 A49 1.90093 0.00008 -0.00061 0.00001 -0.00063 1.90030 A50 1.90093 0.00008 -0.00061 0.00001 -0.00063 1.90030 D1 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D2 -3.14129 0.00003 0.00021 -0.00050 -0.00029 -3.14157 D3 3.14129 -0.00003 -0.00021 0.00050 0.00029 3.14158 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00721 -0.00007 -0.00008 -0.00053 -0.00062 1.00660 D6 -3.12798 -0.00005 -0.00020 -0.00074 -0.00094 -3.12891 D7 -0.98898 -0.00004 -0.00004 -0.00041 -0.00045 -0.98943 D8 -2.13410 -0.00004 0.00012 -0.00100 -0.00089 -2.13498 D9 0.01390 -0.00002 0.00000 -0.00121 -0.00121 0.01269 D10 2.15290 -0.00001 0.00016 -0.00088 -0.00072 2.15218 D11 -1.00721 0.00007 0.00007 0.00055 0.00062 -1.00659 D12 3.12797 0.00005 0.00019 0.00075 0.00094 3.12891 D13 0.98898 0.00004 0.00003 0.00043 0.00045 0.98943 D14 2.13410 0.00004 -0.00012 0.00100 0.00088 2.13498 D15 -0.01390 0.00002 0.00000 0.00120 0.00120 -0.01270 D16 -2.15290 0.00001 -0.00016 0.00088 0.00072 -2.15218 D17 0.95631 -0.00006 -0.00004 -0.00049 -0.00052 0.95578 D18 -1.15762 -0.00002 -0.00028 0.00016 -0.00013 -1.15775 D19 3.09441 -0.00002 -0.00012 -0.00021 -0.00033 3.09408 D20 3.10932 -0.00003 -0.00014 -0.00045 -0.00059 3.10873 D21 0.99539 0.00001 -0.00039 0.00019 -0.00020 0.99519 D22 -1.03576 0.00001 -0.00023 -0.00017 -0.00040 -1.03616 D23 -1.07352 -0.00003 -0.00017 -0.00036 -0.00053 -1.07405 D24 3.09574 0.00001 -0.00042 0.00029 -0.00013 3.09560 D25 1.06459 0.00000 -0.00026 -0.00008 -0.00034 1.06425 D26 -0.93811 -0.00003 -0.00001 -0.00031 -0.00032 -0.93844 D27 3.11105 -0.00003 -0.00005 0.00006 0.00001 3.11106 D28 1.08457 -0.00001 0.00003 -0.00007 -0.00004 1.08453 D29 1.07107 0.00002 0.00011 0.00027 0.00039 1.07146 D30 -1.16295 0.00003 0.00008 0.00065 0.00072 -1.16223 D31 3.09376 0.00005 0.00015 0.00052 0.00067 3.09443 D32 -3.09629 -0.00002 -0.00005 -0.00027 -0.00033 -3.09661 D33 0.95287 -0.00001 -0.00009 0.00010 0.00001 0.95288 D34 -1.07360 0.00001 -0.00001 -0.00003 -0.00005 -1.07365 D35 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 D36 -2.10316 0.00003 0.00009 0.00045 0.00054 -2.10262 D37 2.13325 0.00003 -0.00062 0.00053 -0.00009 2.13315 D38 2.10316 -0.00003 -0.00010 -0.00045 -0.00055 2.10261 D39 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 D40 -2.04678 -0.00001 -0.00072 0.00008 -0.00064 -2.04742 D41 -2.13324 -0.00003 0.00061 -0.00053 0.00008 -2.13316 D42 2.04678 0.00001 0.00071 -0.00008 0.00063 2.04741 D43 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 D44 -0.95631 0.00006 0.00005 0.00048 0.00053 -0.95578 D45 -3.10932 0.00003 0.00015 0.00045 0.00060 -3.10872 D46 1.07352 0.00003 0.00018 0.00035 0.00053 1.07405 D47 1.15762 0.00002 0.00029 -0.00016 0.00013 1.15776 D48 -0.99539 -0.00001 0.00040 -0.00019 0.00020 -0.99519 D49 -3.09574 -0.00001 0.00043 -0.00029 0.00014 -3.09560 D50 -3.09441 0.00002 0.00013 0.00021 0.00034 -3.09407 D51 1.03576 -0.00001 0.00024 0.00017 0.00041 1.03617 D52 -1.06459 0.00000 0.00027 0.00007 0.00034 -1.06425 D53 0.93811 0.00003 0.00001 0.00032 0.00033 0.93844 D54 -3.11105 0.00003 0.00005 -0.00006 -0.00001 -3.11106 D55 -1.08457 0.00001 -0.00003 0.00007 0.00004 -1.08453 D56 -1.07107 -0.00002 -0.00011 -0.00027 -0.00038 -1.07146 D57 1.16295 -0.00003 -0.00008 -0.00064 -0.00072 1.16223 D58 -3.09376 -0.00005 -0.00016 -0.00052 -0.00067 -3.09442 D59 3.09628 0.00002 0.00005 0.00028 0.00033 3.09662 D60 -0.95287 0.00001 0.00009 -0.00009 -0.00001 -0.95288 D61 1.07360 -0.00001 0.00001 0.00003 0.00005 1.07365 D62 1.65355 -0.00004 -0.00542 -0.00381 -0.00923 1.64431 D63 -2.41597 -0.00002 -0.00506 -0.00348 -0.00854 -2.42451 D64 -0.41596 -0.00006 -0.00554 -0.00388 -0.00942 -0.42538 D65 -1.65355 0.00004 0.00542 0.00381 0.00923 -1.64431 D66 2.41597 0.00002 0.00506 0.00348 0.00854 2.42451 D67 0.41596 0.00006 0.00554 0.00388 0.00942 0.42538 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.21307 -0.00004 0.00056 -0.00079 -0.00023 2.21284 D70 -2.09387 -0.00010 -0.00094 -0.00113 -0.00207 -2.09594 D71 -2.21307 0.00004 -0.00056 0.00079 0.00022 -2.21284 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 1.97625 -0.00006 -0.00150 -0.00035 -0.00184 1.97440 D74 2.09387 0.00010 0.00093 0.00113 0.00207 2.09594 D75 -1.97624 0.00006 0.00150 0.00034 0.00184 -1.97440 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.81895 -0.00003 -0.00314 -0.00223 -0.00537 1.81358 D78 -0.25326 -0.00006 -0.00333 -0.00249 -0.00582 -0.25908 D79 -2.35279 -0.00005 -0.00239 -0.00243 -0.00482 -2.35762 D80 -1.81896 0.00003 0.00314 0.00223 0.00537 -1.81358 D81 0.25326 0.00006 0.00333 0.00250 0.00582 0.25908 D82 2.35279 0.00005 0.00239 0.00244 0.00483 2.35762 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.015278 0.001800 NO RMS Displacement 0.002049 0.001200 NO Predicted change in Energy=-3.262517D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.091008 0.665573 -0.025711 2 6 0 -3.091155 2.006827 -0.025395 3 6 0 -2.968071 2.638826 -1.396150 4 6 0 -1.651423 2.110025 -2.031419 5 6 0 -1.651257 0.563632 -2.031786 6 6 0 -2.967789 0.034247 -1.396764 7 1 0 -3.168611 0.026240 0.838938 8 1 0 -3.168895 2.645735 0.839555 9 1 0 -2.985355 3.744821 -1.350084 10 1 0 -0.790293 2.492603 -1.455352 11 1 0 -0.790042 0.180965 -1.455904 12 1 0 -2.984833 -1.071774 -1.351217 13 1 0 -1.535144 0.171758 -3.055802 14 1 0 -1.535390 2.502409 -3.055248 15 6 0 -6.017840 1.336156 -1.160300 16 6 0 -4.119481 0.557216 -2.298090 17 6 0 -4.119648 2.116035 -2.297724 18 1 0 -5.799760 1.335926 -0.083042 19 1 0 -4.097152 0.103635 -3.306565 20 1 0 -4.097414 2.570095 -3.305985 21 1 0 -7.080621 1.336107 -1.436965 22 8 0 -5.414760 2.488479 -1.778093 23 8 0 -5.414513 0.184252 -1.778634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341254 0.000000 3 C 2.405607 1.514445 0.000000 4 C 2.860369 2.471357 1.554593 0.000000 5 C 2.471359 2.860371 2.538595 1.546393 0.000000 6 C 1.514444 2.405607 2.604579 2.538594 1.554593 7 H 1.078140 2.162359 3.444044 3.857845 3.291232 8 H 2.162359 1.078140 2.244717 3.291230 3.857846 9 H 3.353639 2.187834 1.107089 2.217240 3.516319 10 H 3.267293 2.752221 2.183485 1.104430 2.189626 11 H 2.752225 3.267300 3.284579 2.189627 1.104430 12 H 2.187833 3.353639 3.710910 3.516318 2.217239 13 H 3.441804 3.869368 3.300628 2.195394 1.102568 14 H 3.869368 3.441804 2.196313 1.102568 2.195394 15 C 3.209878 3.209875 3.324705 4.519216 4.519217 16 C 2.496639 2.885129 2.544080 2.928077 2.482557 17 C 2.885132 2.496639 1.553150 2.482557 2.928077 18 H 2.791057 2.791053 3.382346 4.648021 4.648023 19 H 3.477370 3.924315 3.369229 3.410745 2.796258 20 H 3.924316 3.477370 2.219822 2.796257 3.410742 21 H 4.284654 4.284651 4.314141 5.516204 5.516205 22 O 3.434189 2.950098 2.480881 3.790792 4.234779 23 O 2.950099 3.434185 3.486590 4.234779 3.790793 6 7 8 9 10 6 C 0.000000 7 H 2.244717 0.000000 8 H 3.444044 2.619496 0.000000 9 H 3.710910 4.318941 2.456867 0.000000 10 H 3.284576 4.123483 3.308745 2.529315 0.000000 11 H 2.183485 3.308751 4.123490 4.187084 2.311638 12 H 1.107089 2.456865 4.318939 4.816595 4.187079 13 H 2.196313 4.225918 4.895254 4.216558 2.915915 14 H 3.300631 4.895254 4.225917 2.559995 1.764917 15 C 3.324709 3.718997 3.718993 3.877325 5.362059 16 C 1.553151 3.320697 3.887202 3.513657 3.942008 17 C 2.544081 3.887205 3.320698 2.199451 3.454852 18 H 3.382350 3.080304 3.080299 3.915233 5.321269 19 H 2.219823 4.248926 4.951186 4.280437 4.479896 20 H 3.369229 4.951188 4.248926 2.538150 3.790501 21 H 4.314144 4.711614 4.711610 4.751910 6.395784 22 O 3.486593 4.237530 3.452640 2.768320 4.635718 23 O 2.480884 3.452640 4.237525 4.331526 5.178457 11 12 13 14 15 11 H 0.000000 12 H 2.529312 0.000000 13 H 1.764917 2.559996 0.000000 14 H 2.915912 4.216561 2.330651 0.000000 15 C 5.362063 3.877332 5.004329 5.004331 0.000000 16 C 3.454852 2.199454 2.720570 3.321836 2.346290 17 C 3.942009 3.513660 3.321831 2.720574 2.346289 18 H 5.321275 3.915240 5.327245 5.327246 1.099110 19 H 3.790501 2.538153 2.575152 3.518508 3.132826 20 H 4.479894 4.280440 3.518500 2.575154 3.132827 21 H 6.395787 4.751918 5.893102 5.893105 1.098202 22 O 5.178460 4.331532 4.695866 4.084217 1.439869 23 O 4.635720 2.768327 4.084216 4.695870 1.439869 16 17 18 19 20 16 C 0.000000 17 C 1.558820 0.000000 18 H 2.887242 2.887241 0.000000 19 H 1.106009 2.251226 3.848183 0.000000 20 H 2.251227 1.106009 3.848183 2.466460 0.000000 21 H 3.180654 3.180653 1.863789 3.730346 3.730347 22 O 2.382839 1.444315 2.085617 3.124068 2.019038 23 O 1.444315 2.382838 2.085617 2.019038 3.124068 21 22 23 21 H 0.000000 22 O 2.054123 0.000000 23 O 2.054123 2.304228 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 0.600922 -0.670629 1.469657 2 6 0 0.600918 0.670625 1.469659 3 6 0 0.723951 1.302290 0.098745 4 6 0 2.040488 0.773199 -0.536513 5 6 0 2.040489 -0.773194 -0.536518 6 6 0 0.723955 -1.302290 0.098742 7 1 0 0.523325 -1.309752 2.334462 8 1 0 0.523320 1.309744 2.334465 9 1 0 0.706788 2.408297 0.144553 10 1 0 2.901709 1.155820 0.039390 11 1 0 2.901713 -1.155817 0.039379 12 1 0 0.706798 -2.408298 0.144549 13 1 0 2.156473 -1.165319 -1.560452 14 1 0 2.156475 1.165331 -1.560444 15 6 0 -2.325936 -0.000001 0.335162 16 6 0 -0.427758 -0.779410 -0.802608 17 6 0 -0.427760 0.779410 -0.802607 18 1 0 -2.107764 -0.000001 1.412401 19 1 0 -0.405564 -1.233229 -1.810979 20 1 0 -0.405564 1.233231 -1.810977 21 1 0 -3.388741 -0.000002 0.058589 22 8 0 -1.722787 1.152113 -0.282952 23 8 0 -1.722786 -1.152114 -0.282953 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0271325 1.1688489 1.0614386 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 388.0153460318 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\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-prod-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000020 -0.000001 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) = -0.114057015188 A.U. after 10 cycles NFock= 9 Conv=0.28D-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 -0.000006982 -0.000126417 -0.000035800 2 6 -0.000006617 0.000126468 -0.000035556 3 6 0.000044159 0.000006649 0.000025877 4 6 -0.000103933 0.000072452 0.000066739 5 6 -0.000104232 -0.000072397 0.000066787 6 6 0.000044005 -0.000006597 0.000025702 7 1 -0.000006399 0.000001325 0.000028473 8 1 -0.000006505 -0.000001238 0.000028486 9 1 0.000021813 0.000030041 -0.000011860 10 1 0.000013338 0.000013619 -0.000005600 11 1 0.000013316 -0.000013581 -0.000005573 12 1 0.000021575 -0.000029894 -0.000012078 13 1 0.000036644 -0.000032529 -0.000079301 14 1 0.000036590 0.000032558 -0.000079260 15 6 0.000021020 -0.000000067 0.000071640 16 6 -0.000152743 0.000106289 0.000056963 17 6 -0.000152411 -0.000106515 0.000056981 18 1 -0.000023926 0.000000028 -0.000023890 19 1 0.000033185 -0.000053583 0.000013623 20 1 0.000033067 0.000053466 0.000013570 21 1 0.000001644 0.000000008 0.000013532 22 8 0.000121549 0.000003026 -0.000089749 23 8 0.000121841 -0.000003112 -0.000089707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152743 RMS 0.000059040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131049 RMS 0.000026495 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.51D-06 DEPred=-3.26D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.69D-02 DXNew= 1.0140D+00 8.0682D-02 Trust test= 1.08D+00 RLast= 2.69D-02 DXMaxT set to 6.03D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00361 0.00576 0.00610 0.01268 0.01655 Eigenvalues --- 0.01930 0.01997 0.02681 0.03155 0.03624 Eigenvalues --- 0.03976 0.04477 0.04481 0.04912 0.04918 Eigenvalues --- 0.04976 0.05095 0.05294 0.06855 0.06933 Eigenvalues --- 0.07272 0.07629 0.07839 0.07855 0.08071 Eigenvalues --- 0.08515 0.08623 0.09609 0.10154 0.10169 Eigenvalues --- 0.11375 0.11845 0.12011 0.16000 0.16037 Eigenvalues --- 0.16686 0.18400 0.20536 0.21935 0.23701 Eigenvalues --- 0.24493 0.25519 0.26666 0.28332 0.29859 Eigenvalues --- 0.32981 0.33066 0.33093 0.33298 0.33306 Eigenvalues --- 0.33313 0.33553 0.33657 0.33857 0.33880 Eigenvalues --- 0.35163 0.35744 0.35989 0.36067 0.37521 Eigenvalues --- 0.38688 0.44799 0.56594 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.14848682D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08818 -0.08993 -0.04583 0.04758 Iteration 1 RMS(Cart)= 0.00028353 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53460 0.00012 0.00013 0.00006 0.00019 2.53480 R2 2.86189 -0.00001 -0.00001 -0.00004 -0.00005 2.86184 R3 2.03739 0.00002 0.00004 0.00002 0.00006 2.03745 R4 2.86189 -0.00001 -0.00001 -0.00004 -0.00005 2.86184 R5 2.03739 0.00002 0.00004 0.00002 0.00006 2.03745 R6 2.93775 -0.00004 -0.00011 -0.00004 -0.00015 2.93761 R7 2.09209 0.00003 0.00004 0.00005 0.00008 2.09218 R8 2.93503 0.00001 0.00027 -0.00013 0.00015 2.93518 R9 2.92226 0.00011 0.00003 0.00028 0.00031 2.92257 R10 2.08707 0.00001 -0.00009 0.00012 0.00003 2.08710 R11 2.08355 0.00009 0.00018 0.00011 0.00029 2.08384 R12 2.93775 -0.00004 -0.00011 -0.00004 -0.00015 2.93761 R13 2.08707 0.00001 -0.00009 0.00012 0.00003 2.08710 R14 2.08355 0.00009 0.00018 0.00011 0.00029 2.08384 R15 2.09210 0.00003 0.00004 0.00005 0.00008 2.09218 R16 2.93503 0.00001 0.00027 -0.00013 0.00015 2.93518 R17 2.07702 -0.00003 0.00000 -0.00009 -0.00009 2.07693 R18 2.07530 -0.00001 -0.00001 -0.00001 -0.00002 2.07528 R19 2.72096 0.00002 -0.00001 0.00012 0.00011 2.72107 R20 2.72096 0.00002 -0.00001 0.00012 0.00011 2.72107 R21 2.94574 -0.00001 -0.00012 0.00006 -0.00006 2.94568 R22 2.09005 0.00001 -0.00007 0.00010 0.00003 2.09008 R23 2.72936 -0.00013 -0.00011 -0.00021 -0.00032 2.72904 R24 2.09005 0.00001 -0.00007 0.00010 0.00003 2.09008 R25 2.72936 -0.00013 -0.00011 -0.00021 -0.00032 2.72904 A1 2.00104 -0.00001 0.00001 0.00004 0.00005 2.00109 A2 2.20533 -0.00002 -0.00002 -0.00013 -0.00014 2.20518 A3 2.07682 0.00002 0.00001 0.00009 0.00010 2.07691 A4 2.00104 -0.00001 0.00001 0.00004 0.00005 2.00109 A5 2.20533 -0.00002 -0.00002 -0.00013 -0.00014 2.20518 A6 2.07682 0.00002 0.00001 0.00009 0.00010 2.07692 A7 1.87208 0.00002 0.00035 -0.00011 0.00024 1.87233 A8 1.95840 0.00000 0.00006 0.00011 0.00017 1.95857 A9 1.90147 -0.00001 -0.00026 0.00012 -0.00014 1.90133 A10 1.94985 -0.00001 -0.00015 -0.00004 -0.00019 1.94967 A11 1.85069 -0.00003 -0.00017 -0.00011 -0.00028 1.85042 A12 1.92714 0.00002 0.00015 0.00002 0.00017 1.92730 A13 1.91808 0.00000 0.00004 0.00000 0.00003 1.91811 A14 1.90645 0.00000 -0.00012 0.00014 0.00002 1.90647 A15 1.92574 0.00001 0.00012 0.00004 0.00016 1.92589 A16 1.92457 0.00000 -0.00008 0.00010 0.00002 1.92459 A17 1.93441 -0.00001 0.00009 -0.00011 -0.00002 1.93438 A18 1.85356 -0.00001 -0.00005 -0.00016 -0.00021 1.85335 A19 1.91808 0.00000 0.00004 0.00000 0.00004 1.91811 A20 1.92457 0.00000 -0.00009 0.00010 0.00001 1.92459 A21 1.93441 -0.00001 0.00009 -0.00011 -0.00002 1.93438 A22 1.90645 0.00000 -0.00012 0.00014 0.00002 1.90647 A23 1.92574 0.00001 0.00012 0.00004 0.00016 1.92589 A24 1.85356 -0.00001 -0.00005 -0.00016 -0.00021 1.85335 A25 1.87209 0.00002 0.00035 -0.00011 0.00024 1.87233 A26 1.95840 0.00000 0.00006 0.00011 0.00017 1.95857 A27 1.90147 -0.00001 -0.00026 0.00012 -0.00014 1.90133 A28 1.94985 -0.00001 -0.00015 -0.00004 -0.00019 1.94967 A29 1.85069 -0.00003 -0.00017 -0.00011 -0.00028 1.85042 A30 1.92714 0.00002 0.00015 0.00002 0.00016 1.92730 A31 2.02520 -0.00002 -0.00003 -0.00012 -0.00015 2.02506 A32 1.91516 0.00001 0.00007 0.00010 0.00017 1.91532 A33 1.91516 0.00001 0.00007 0.00010 0.00017 1.91532 A34 1.87264 0.00000 -0.00002 0.00002 0.00000 1.87263 A35 1.87264 0.00000 -0.00002 0.00002 0.00000 1.87263 A36 1.85510 -0.00002 -0.00008 -0.00012 -0.00019 1.85491 A37 1.91416 0.00002 0.00002 0.00005 0.00006 1.91423 A38 1.95636 -0.00004 -0.00016 -0.00040 -0.00056 1.95581 A39 1.94896 -0.00001 0.00010 0.00005 0.00015 1.94911 A40 1.99360 0.00002 0.00013 0.00027 0.00039 1.99400 A41 1.83180 0.00001 0.00001 0.00001 0.00002 1.83182 A42 1.81331 0.00000 -0.00009 0.00006 -0.00003 1.81328 A43 1.91416 0.00002 0.00002 0.00005 0.00007 1.91423 A44 1.95636 -0.00004 -0.00016 -0.00040 -0.00056 1.95581 A45 1.94896 -0.00001 0.00010 0.00006 0.00015 1.94911 A46 1.99360 0.00002 0.00013 0.00026 0.00039 1.99400 A47 1.83180 0.00001 0.00001 0.00001 0.00002 1.83182 A48 1.81331 0.00000 -0.00009 0.00006 -0.00003 1.81328 A49 1.90030 -0.00001 0.00001 -0.00014 -0.00013 1.90017 A50 1.90030 -0.00001 0.00001 -0.00014 -0.00013 1.90017 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14157 0.00000 0.00002 -0.00032 -0.00030 3.14131 D3 3.14158 0.00000 -0.00002 0.00032 0.00030 -3.14131 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00660 -0.00002 -0.00031 0.00006 -0.00026 1.00634 D6 -3.12891 -0.00001 -0.00022 0.00000 -0.00021 -3.12913 D7 -0.98943 0.00001 -0.00017 0.00018 0.00001 -0.98942 D8 -2.13498 -0.00001 -0.00030 -0.00024 -0.00053 -2.13552 D9 0.01269 -0.00001 -0.00020 -0.00029 -0.00049 0.01220 D10 2.15218 0.00001 -0.00015 -0.00011 -0.00027 2.15191 D11 -1.00659 0.00002 0.00031 -0.00006 0.00025 -1.00634 D12 3.12891 0.00001 0.00022 -0.00001 0.00021 3.12912 D13 0.98943 -0.00001 0.00017 -0.00019 -0.00001 0.98942 D14 2.13498 0.00001 0.00030 0.00024 0.00053 2.13551 D15 -0.01270 0.00001 0.00020 0.00029 0.00049 -0.01220 D16 -2.15218 -0.00001 0.00015 0.00011 0.00027 -2.15191 D17 0.95578 -0.00001 -0.00027 0.00002 -0.00024 0.95554 D18 -1.15775 -0.00001 -0.00011 -0.00019 -0.00030 -1.15805 D19 3.09408 -0.00001 -0.00005 -0.00010 -0.00014 3.09393 D20 3.10873 0.00000 -0.00004 0.00006 0.00002 3.10874 D21 0.99519 0.00000 0.00012 -0.00015 -0.00004 0.99515 D22 -1.03616 0.00001 0.00017 -0.00006 0.00011 -1.03605 D23 -1.07405 0.00000 -0.00006 -0.00001 -0.00006 -1.07411 D24 3.09560 0.00000 0.00010 -0.00022 -0.00012 3.09549 D25 1.06425 0.00001 0.00016 -0.00013 0.00004 1.06429 D26 -0.93844 0.00000 -0.00016 0.00017 0.00001 -0.93843 D27 3.11106 -0.00001 -0.00022 0.00009 -0.00014 3.11092 D28 1.08453 0.00002 -0.00008 0.00024 0.00016 1.08469 D29 1.07146 0.00001 0.00004 0.00004 0.00008 1.07154 D30 -1.16223 0.00000 -0.00002 -0.00004 -0.00006 -1.16229 D31 3.09443 0.00003 0.00012 0.00011 0.00023 3.09466 D32 -3.09661 -0.00001 -0.00016 -0.00006 -0.00022 -3.09684 D33 0.95288 -0.00002 -0.00022 -0.00014 -0.00036 0.95252 D34 -1.07365 0.00001 -0.00008 0.00001 -0.00007 -1.07372 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.10262 0.00000 0.00018 -0.00024 -0.00005 -2.10267 D37 2.13315 0.00001 0.00024 -0.00003 0.00021 2.13336 D38 2.10261 0.00000 -0.00018 0.00024 0.00006 2.10267 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.04742 0.00001 0.00005 0.00021 0.00027 -2.04715 D41 -2.13316 -0.00001 -0.00024 0.00003 -0.00020 -2.13337 D42 2.04741 -0.00001 -0.00005 -0.00021 -0.00026 2.04715 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.95578 0.00001 0.00027 -0.00003 0.00024 -0.95554 D45 -3.10872 0.00000 0.00004 -0.00006 -0.00002 -3.10874 D46 1.07405 0.00000 0.00006 0.00001 0.00006 1.07411 D47 1.15776 0.00001 0.00011 0.00019 0.00029 1.15805 D48 -0.99519 0.00000 -0.00012 0.00015 0.00003 -0.99515 D49 -3.09560 0.00000 -0.00010 0.00022 0.00011 -3.09548 D50 -3.09407 0.00001 0.00005 0.00009 0.00014 -3.09393 D51 1.03617 -0.00001 -0.00018 0.00006 -0.00012 1.03605 D52 -1.06425 -0.00001 -0.00016 0.00013 -0.00004 -1.06428 D53 0.93844 0.00000 0.00016 -0.00017 -0.00001 0.93843 D54 -3.11106 0.00001 0.00022 -0.00009 0.00013 -3.11092 D55 -1.08453 -0.00002 0.00008 -0.00024 -0.00016 -1.08469 D56 -1.07146 -0.00001 -0.00004 -0.00004 -0.00008 -1.07154 D57 1.16223 0.00000 0.00002 0.00004 0.00006 1.16229 D58 -3.09442 -0.00003 -0.00012 -0.00011 -0.00023 -3.09466 D59 3.09662 0.00001 0.00016 0.00006 0.00022 3.09684 D60 -0.95288 0.00002 0.00022 0.00014 0.00036 -0.95252 D61 1.07365 -0.00001 0.00008 -0.00001 0.00007 1.07372 D62 1.64431 0.00000 0.00003 -0.00065 -0.00062 1.64369 D63 -2.42451 0.00000 0.00003 -0.00073 -0.00070 -2.42521 D64 -0.42538 -0.00001 -0.00004 -0.00076 -0.00079 -0.42617 D65 -1.64431 0.00000 -0.00003 0.00065 0.00062 -1.64369 D66 2.42451 0.00000 -0.00003 0.00073 0.00070 2.42521 D67 0.42538 0.00001 0.00004 0.00076 0.00079 0.42617 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.21284 -0.00002 -0.00009 -0.00029 -0.00039 2.21245 D70 -2.09594 -0.00001 -0.00013 -0.00009 -0.00022 -2.09616 D71 -2.21284 0.00002 0.00009 0.00030 0.00039 -2.21245 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 1.97440 0.00002 -0.00004 0.00020 0.00017 1.97457 D74 2.09594 0.00001 0.00013 0.00009 0.00022 2.09616 D75 -1.97440 -0.00002 0.00004 -0.00020 -0.00016 -1.97457 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.81358 0.00001 0.00004 -0.00037 -0.00033 1.81325 D78 -0.25908 -0.00001 -0.00003 -0.00046 -0.00050 -0.25958 D79 -2.35762 -0.00004 -0.00015 -0.00079 -0.00094 -2.35855 D80 -1.81358 -0.00001 -0.00004 0.00037 0.00033 -1.81325 D81 0.25908 0.00001 0.00004 0.00046 0.00050 0.25958 D82 2.35762 0.00004 0.00014 0.00079 0.00094 2.35855 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001153 0.001800 YES RMS Displacement 0.000284 0.001200 YES Predicted change in Energy=-2.630211D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3413 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.5144 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0781 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5144 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0781 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5546 -DE/DX = 0.0 ! ! R7 R(3,9) 1.1071 -DE/DX = 0.0 ! ! R8 R(3,17) 1.5532 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5464 -DE/DX = 0.0001 ! ! R10 R(4,10) 1.1044 -DE/DX = 0.0 ! ! R11 R(4,14) 1.1026 -DE/DX = 0.0001 ! ! R12 R(5,6) 1.5546 -DE/DX = 0.0 ! ! R13 R(5,11) 1.1044 -DE/DX = 0.0 ! ! R14 R(5,13) 1.1026 -DE/DX = 0.0001 ! ! R15 R(6,12) 1.1071 -DE/DX = 0.0 ! ! R16 R(6,16) 1.5532 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0991 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0982 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4399 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4399 -DE/DX = 0.0 ! ! R21 R(16,17) 1.5588 -DE/DX = 0.0 ! ! R22 R(16,19) 1.106 -DE/DX = 0.0 ! ! R23 R(16,23) 1.4443 -DE/DX = -0.0001 ! ! R24 R(17,20) 1.106 -DE/DX = 0.0 ! ! R25 R(17,22) 1.4443 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 114.6511 -DE/DX = 0.0 ! ! A2 A(2,1,7) 126.3559 -DE/DX = 0.0 ! ! A3 A(6,1,7) 118.9929 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.6511 -DE/DX = 0.0 ! ! A5 A(1,2,8) 126.3559 -DE/DX = 0.0 ! ! A6 A(3,2,8) 118.993 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.2626 -DE/DX = 0.0 ! ! A8 A(2,3,9) 112.208 -DE/DX = 0.0 ! ! A9 A(2,3,17) 108.946 -DE/DX = 0.0 ! ! A10 A(4,3,9) 111.7184 -DE/DX = 0.0 ! ! A11 A(4,3,17) 106.037 -DE/DX = 0.0 ! ! A12 A(9,3,17) 110.4167 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.8977 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.2317 -DE/DX = 0.0 ! ! A15 A(3,4,14) 110.3365 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.2699 -DE/DX = 0.0 ! ! A17 A(5,4,14) 110.8333 -DE/DX = 0.0 ! ! A18 A(10,4,14) 106.2013 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.8977 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.27 -DE/DX = 0.0 ! ! A21 A(4,5,13) 110.8333 -DE/DX = 0.0 ! ! A22 A(6,5,11) 109.2317 -DE/DX = 0.0 ! ! A23 A(6,5,13) 110.3365 -DE/DX = 0.0 ! ! A24 A(11,5,13) 106.2013 -DE/DX = 0.0 ! ! A25 A(1,6,5) 107.2626 -DE/DX = 0.0 ! ! A26 A(1,6,12) 112.208 -DE/DX = 0.0 ! ! A27 A(1,6,16) 108.946 -DE/DX = 0.0 ! ! A28 A(5,6,12) 111.7183 -DE/DX = 0.0 ! ! A29 A(5,6,16) 106.0369 -DE/DX = 0.0 ! ! A30 A(12,6,16) 110.4169 -DE/DX = 0.0 ! ! A31 A(18,15,21) 116.0357 -DE/DX = 0.0 ! ! A32 A(18,15,22) 109.7304 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.7303 -DE/DX = 0.0 ! ! A34 A(21,15,22) 107.2942 -DE/DX = 0.0 ! ! A35 A(21,15,23) 107.2942 -DE/DX = 0.0 ! ! A36 A(22,15,23) 106.2893 -DE/DX = 0.0 ! ! A37 A(6,16,17) 109.6734 -DE/DX = 0.0 ! ! A38 A(6,16,19) 112.0914 -DE/DX = 0.0 ! ! A39 A(6,16,23) 111.667 -DE/DX = 0.0 ! ! A40 A(17,16,19) 114.225 -DE/DX = 0.0 ! ! A41 A(17,16,23) 104.9543 -DE/DX = 0.0 ! ! A42 A(19,16,23) 103.8948 -DE/DX = 0.0 ! ! A43 A(3,17,16) 109.6733 -DE/DX = 0.0 ! ! A44 A(3,17,20) 112.0914 -DE/DX = 0.0 ! ! A45 A(3,17,22) 111.6669 -DE/DX = 0.0 ! ! A46 A(16,17,20) 114.2251 -DE/DX = 0.0 ! ! A47 A(16,17,22) 104.9544 -DE/DX = 0.0 ! ! A48 A(20,17,22) 103.8949 -DE/DX = 0.0 ! ! A49 A(15,22,17) 108.879 -DE/DX = 0.0 ! ! A50 A(15,23,16) 108.879 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0001 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 180.001 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -180.001 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 57.6737 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.2734 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) -56.6901 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -122.3255 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) 0.7274 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) 123.3107 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -57.6736 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 179.2735 -DE/DX = 0.0 ! ! D13 D(1,2,3,17) 56.6903 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 122.3254 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -0.7276 -DE/DX = 0.0 ! ! D16 D(8,2,3,17) -123.3108 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 54.7623 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) -66.3344 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) 177.2777 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) 178.117 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) 57.0203 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) -59.3677 -DE/DX = 0.0 ! ! D23 D(17,3,4,5) -61.5384 -DE/DX = 0.0 ! ! D24 D(17,3,4,10) 177.365 -DE/DX = 0.0 ! ! D25 D(17,3,4,14) 60.977 -DE/DX = 0.0 ! ! D26 D(2,3,17,16) -53.7684 -DE/DX = 0.0 ! ! D27 D(2,3,17,20) 178.2506 -DE/DX = 0.0 ! ! D28 D(2,3,17,22) 62.139 -DE/DX = 0.0 ! ! D29 D(4,3,17,16) 61.3901 -DE/DX = 0.0 ! ! D30 D(4,3,17,20) -66.5909 -DE/DX = 0.0 ! ! D31 D(4,3,17,22) 177.2976 -DE/DX = 0.0 ! ! D32 D(9,3,17,16) -177.4229 -DE/DX = 0.0 ! ! D33 D(9,3,17,20) 54.5961 -DE/DX = 0.0 ! ! D34 D(9,3,17,22) -61.5155 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -0.0002 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) -120.4712 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) 122.2207 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) 120.4707 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) -0.0002 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) -117.3083 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) -122.2212 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) 117.3078 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) -0.0003 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -54.7621 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) -178.1166 -DE/DX = 0.0 ! ! D46 D(4,5,6,16) 61.5386 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) 66.3346 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) -57.0199 -DE/DX = 0.0 ! ! D49 D(11,5,6,16) -177.3647 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) -177.2774 -DE/DX = 0.0 ! ! D51 D(13,5,6,12) 59.368 -DE/DX = 0.0 ! ! D52 D(13,5,6,16) -60.9768 -DE/DX = 0.0 ! ! D53 D(1,6,16,17) 53.7686 -DE/DX = 0.0 ! ! D54 D(1,6,16,19) -178.2505 -DE/DX = 0.0 ! ! D55 D(1,6,16,23) -62.1389 -DE/DX = 0.0 ! ! D56 D(5,6,16,17) -61.39 -DE/DX = 0.0 ! ! D57 D(5,6,16,19) 66.591 -DE/DX = 0.0 ! ! D58 D(5,6,16,23) -177.2975 -DE/DX = 0.0 ! ! D59 D(12,6,16,17) 177.4231 -DE/DX = 0.0 ! ! D60 D(12,6,16,19) -54.596 -DE/DX = 0.0 ! ! D61 D(12,6,16,23) 61.5156 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 94.2121 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -138.9142 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) -24.3722 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -94.2121 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 138.9142 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) 24.3723 -DE/DX = 0.0 ! ! D68 D(6,16,17,3) -0.0001 -DE/DX = 0.0 ! ! D69 D(6,16,17,20) 126.7863 -DE/DX = 0.0 ! ! D70 D(6,16,17,22) -120.0886 -DE/DX = 0.0 ! ! D71 D(19,16,17,3) -126.7866 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) -0.0001 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) 113.1249 -DE/DX = 0.0 ! ! D74 D(23,16,17,3) 120.0885 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) -113.1251 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) 0.0 -DE/DX = 0.0 ! ! D77 D(6,16,23,15) 103.9107 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) -14.8442 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) -135.0814 -DE/DX = 0.0 ! ! D80 D(3,17,22,15) -103.9106 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) 14.8442 -DE/DX = 0.0 ! ! D82 D(20,17,22,15) 135.0816 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.091008 0.665573 -0.025711 2 6 0 -3.091155 2.006827 -0.025395 3 6 0 -2.968071 2.638826 -1.396150 4 6 0 -1.651423 2.110025 -2.031419 5 6 0 -1.651257 0.563632 -2.031786 6 6 0 -2.967789 0.034247 -1.396764 7 1 0 -3.168611 0.026240 0.838938 8 1 0 -3.168895 2.645735 0.839555 9 1 0 -2.985355 3.744821 -1.350084 10 1 0 -0.790293 2.492603 -1.455352 11 1 0 -0.790042 0.180965 -1.455904 12 1 0 -2.984833 -1.071774 -1.351217 13 1 0 -1.535144 0.171758 -3.055802 14 1 0 -1.535390 2.502409 -3.055248 15 6 0 -6.017840 1.336156 -1.160300 16 6 0 -4.119481 0.557216 -2.298090 17 6 0 -4.119648 2.116035 -2.297724 18 1 0 -5.799760 1.335926 -0.083042 19 1 0 -4.097152 0.103635 -3.306565 20 1 0 -4.097414 2.570095 -3.305985 21 1 0 -7.080621 1.336107 -1.436965 22 8 0 -5.414760 2.488479 -1.778093 23 8 0 -5.414513 0.184252 -1.778634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341254 0.000000 3 C 2.405607 1.514445 0.000000 4 C 2.860369 2.471357 1.554593 0.000000 5 C 2.471359 2.860371 2.538595 1.546393 0.000000 6 C 1.514444 2.405607 2.604579 2.538594 1.554593 7 H 1.078140 2.162359 3.444044 3.857845 3.291232 8 H 2.162359 1.078140 2.244717 3.291230 3.857846 9 H 3.353639 2.187834 1.107089 2.217240 3.516319 10 H 3.267293 2.752221 2.183485 1.104430 2.189626 11 H 2.752225 3.267300 3.284579 2.189627 1.104430 12 H 2.187833 3.353639 3.710910 3.516318 2.217239 13 H 3.441804 3.869368 3.300628 2.195394 1.102568 14 H 3.869368 3.441804 2.196313 1.102568 2.195394 15 C 3.209878 3.209875 3.324705 4.519216 4.519217 16 C 2.496639 2.885129 2.544080 2.928077 2.482557 17 C 2.885132 2.496639 1.553150 2.482557 2.928077 18 H 2.791057 2.791053 3.382346 4.648021 4.648023 19 H 3.477370 3.924315 3.369229 3.410745 2.796258 20 H 3.924316 3.477370 2.219822 2.796257 3.410742 21 H 4.284654 4.284651 4.314141 5.516204 5.516205 22 O 3.434189 2.950098 2.480881 3.790792 4.234779 23 O 2.950099 3.434185 3.486590 4.234779 3.790793 6 7 8 9 10 6 C 0.000000 7 H 2.244717 0.000000 8 H 3.444044 2.619496 0.000000 9 H 3.710910 4.318941 2.456867 0.000000 10 H 3.284576 4.123483 3.308745 2.529315 0.000000 11 H 2.183485 3.308751 4.123490 4.187084 2.311638 12 H 1.107089 2.456865 4.318939 4.816595 4.187079 13 H 2.196313 4.225918 4.895254 4.216558 2.915915 14 H 3.300631 4.895254 4.225917 2.559995 1.764917 15 C 3.324709 3.718997 3.718993 3.877325 5.362059 16 C 1.553151 3.320697 3.887202 3.513657 3.942008 17 C 2.544081 3.887205 3.320698 2.199451 3.454852 18 H 3.382350 3.080304 3.080299 3.915233 5.321269 19 H 2.219823 4.248926 4.951186 4.280437 4.479896 20 H 3.369229 4.951188 4.248926 2.538150 3.790501 21 H 4.314144 4.711614 4.711610 4.751910 6.395784 22 O 3.486593 4.237530 3.452640 2.768320 4.635718 23 O 2.480884 3.452640 4.237525 4.331526 5.178457 11 12 13 14 15 11 H 0.000000 12 H 2.529312 0.000000 13 H 1.764917 2.559996 0.000000 14 H 2.915912 4.216561 2.330651 0.000000 15 C 5.362063 3.877332 5.004329 5.004331 0.000000 16 C 3.454852 2.199454 2.720570 3.321836 2.346290 17 C 3.942009 3.513660 3.321831 2.720574 2.346289 18 H 5.321275 3.915240 5.327245 5.327246 1.099110 19 H 3.790501 2.538153 2.575152 3.518508 3.132826 20 H 4.479894 4.280440 3.518500 2.575154 3.132827 21 H 6.395787 4.751918 5.893102 5.893105 1.098202 22 O 5.178460 4.331532 4.695866 4.084217 1.439869 23 O 4.635720 2.768327 4.084216 4.695870 1.439869 16 17 18 19 20 16 C 0.000000 17 C 1.558820 0.000000 18 H 2.887242 2.887241 0.000000 19 H 1.106009 2.251226 3.848183 0.000000 20 H 2.251227 1.106009 3.848183 2.466460 0.000000 21 H 3.180654 3.180653 1.863789 3.730346 3.730347 22 O 2.382839 1.444315 2.085617 3.124068 2.019038 23 O 1.444315 2.382838 2.085617 2.019038 3.124068 21 22 23 21 H 0.000000 22 O 2.054123 0.000000 23 O 2.054123 2.304228 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 0.600922 -0.670629 1.469657 2 6 0 0.600918 0.670625 1.469659 3 6 0 0.723951 1.302290 0.098745 4 6 0 2.040488 0.773199 -0.536513 5 6 0 2.040489 -0.773194 -0.536518 6 6 0 0.723955 -1.302290 0.098742 7 1 0 0.523325 -1.309752 2.334462 8 1 0 0.523320 1.309744 2.334465 9 1 0 0.706788 2.408297 0.144553 10 1 0 2.901709 1.155820 0.039390 11 1 0 2.901713 -1.155817 0.039379 12 1 0 0.706798 -2.408298 0.144549 13 1 0 2.156473 -1.165319 -1.560452 14 1 0 2.156475 1.165331 -1.560444 15 6 0 -2.325936 -0.000001 0.335162 16 6 0 -0.427758 -0.779410 -0.802608 17 6 0 -0.427760 0.779410 -0.802607 18 1 0 -2.107764 -0.000001 1.412401 19 1 0 -0.405564 -1.233229 -1.810979 20 1 0 -0.405564 1.233231 -1.810977 21 1 0 -3.388741 -0.000002 0.058589 22 8 0 -1.722787 1.152113 -0.282952 23 8 0 -1.722786 -1.152114 -0.282953 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0271325 1.1688489 1.0614386 ********************************************************************** 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 -- -1.16100 -1.10572 -1.04404 -0.96525 -0.96062 Alpha occ. eigenvalues -- -0.95226 -0.85736 -0.80248 -0.77614 -0.76453 Alpha occ. eigenvalues -- -0.66413 -0.63925 -0.63771 -0.61712 -0.58688 Alpha occ. eigenvalues -- -0.55837 -0.53879 -0.51924 -0.51500 -0.50932 Alpha occ. eigenvalues -- -0.48823 -0.48546 -0.47211 -0.46961 -0.44222 Alpha occ. eigenvalues -- -0.41843 -0.41594 -0.38066 -0.37898 -0.35038 Alpha virt. eigenvalues -- 0.03702 0.06157 0.08174 0.11365 0.12281 Alpha virt. eigenvalues -- 0.12600 0.13294 0.13585 0.14173 0.14833 Alpha virt. eigenvalues -- 0.15496 0.16499 0.17153 0.19038 0.19121 Alpha virt. eigenvalues -- 0.19570 0.20031 0.20334 0.20883 0.20982 Alpha virt. eigenvalues -- 0.21282 0.22445 0.22495 0.22705 0.22744 Alpha virt. eigenvalues -- 0.23013 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16100 -1.10572 -1.04404 -0.96525 -0.96062 1 1 C 1S 0.18630 -0.23391 0.03722 0.40414 -0.16683 2 1PX -0.00681 -0.02735 -0.00483 0.00434 -0.01031 3 1PY 0.04464 -0.05457 -0.02886 0.13007 0.12687 4 1PZ -0.07814 0.07960 -0.02212 0.03200 0.07899 5 2 C 1S 0.18630 -0.23391 -0.03721 0.40413 0.16684 6 1PX -0.00681 -0.02735 0.00483 0.00434 0.01031 7 1PY -0.04464 0.05457 -0.02886 -0.13007 0.12686 8 1PZ -0.07814 0.07960 0.02212 0.03200 -0.07899 9 3 C 1S 0.23188 -0.27120 -0.11098 0.00627 0.43034 10 1PX -0.03469 -0.05169 0.04111 0.03772 0.01616 11 1PY -0.07914 0.07877 -0.00673 -0.02608 0.02835 12 1PZ -0.01066 -0.00228 0.01359 0.17136 -0.01690 13 4 C 1S 0.15660 -0.28645 -0.03044 -0.07423 0.22733 14 1PX -0.05719 0.06263 0.01677 0.01073 -0.07491 15 1PY -0.02731 0.04726 -0.01894 0.00842 0.13150 16 1PZ 0.02195 -0.03366 -0.00453 0.05661 0.03225 17 5 C 1S 0.15660 -0.28645 0.03044 -0.07423 -0.22733 18 1PX -0.05719 0.06263 -0.01677 0.01073 0.07491 19 1PY 0.02731 -0.04726 -0.01894 -0.00843 0.13150 20 1PZ 0.02195 -0.03366 0.00453 0.05661 -0.03225 21 6 C 1S 0.23188 -0.27120 0.11098 0.00628 -0.43034 22 1PX -0.03469 -0.05169 -0.04111 0.03772 -0.01616 23 1PY 0.07914 -0.07877 -0.00673 0.02608 0.02835 24 1PZ -0.01066 -0.00228 -0.01359 0.17136 0.01691 25 7 H 1S 0.04956 -0.06539 0.01753 0.16297 -0.08319 26 8 H 1S 0.04956 -0.06539 -0.01753 0.16296 0.08320 27 9 H 1S 0.07144 -0.08584 -0.05452 -0.00649 0.20690 28 10 H 1S 0.05394 -0.10959 -0.01239 -0.01206 0.10527 29 11 H 1S 0.05394 -0.10959 0.01239 -0.01206 -0.10527 30 12 H 1S 0.07144 -0.08584 0.05452 -0.00649 -0.20690 31 13 H 1S 0.05808 -0.10701 0.01544 -0.06134 -0.10921 32 14 H 1S 0.05808 -0.10701 -0.01544 -0.06135 0.10921 33 15 C 1S 0.25656 0.27700 0.00000 0.30593 0.00000 34 1PX 0.12939 0.08093 0.00000 -0.03011 0.00000 35 1PY 0.00000 0.00000 -0.25085 0.00000 -0.12151 36 1PZ -0.08793 -0.09087 0.00000 0.02290 0.00000 37 16 C 1S 0.33656 -0.03997 0.18836 -0.31547 -0.17614 38 1PX -0.05516 -0.18215 -0.11495 0.00630 -0.11450 39 1PY 0.06920 0.00223 -0.10420 -0.03612 0.10015 40 1PZ 0.08038 -0.00010 0.06244 0.07131 -0.02962 41 17 C 1S 0.33656 -0.03997 -0.18836 -0.31547 0.17613 42 1PX -0.05516 -0.18215 0.11495 0.00630 0.11450 43 1PY -0.06920 -0.00223 -0.10421 0.03612 0.10015 44 1PZ 0.08038 -0.00010 -0.06244 0.07131 0.02962 45 18 H 1S 0.09357 0.08491 0.00000 0.14976 0.00000 46 19 H 1S 0.10633 -0.02210 0.07509 -0.16509 -0.08885 47 20 H 1S 0.10633 -0.02210 -0.07509 -0.16509 0.08885 48 21 H 1S 0.07022 0.09637 0.00000 0.14489 0.00000 49 22 O 1S 0.35848 0.34624 -0.60368 0.01694 -0.18697 50 1PX 0.08932 -0.01327 -0.08220 -0.16397 0.08230 51 1PY -0.15988 -0.13610 0.07762 -0.05810 0.04049 52 1PZ 0.00508 0.02183 -0.00320 0.12175 -0.03363 53 23 O 1S 0.35848 0.34624 0.60368 0.01693 0.18697 54 1PX 0.08932 -0.01327 0.08220 -0.16396 -0.08230 55 1PY 0.15988 0.13609 0.07762 0.05810 0.04050 56 1PZ 0.00508 0.02183 0.00320 0.12174 0.03364 6 7 8 9 10 O O O O O Eigenvalues -- -0.95226 -0.85736 -0.80248 -0.77614 -0.76453 1 1 C 1S -0.24502 -0.11378 -0.09895 -0.15133 0.31422 2 1PX 0.03839 -0.02949 -0.02631 0.01247 -0.01461 3 1PY -0.07653 -0.04382 0.07187 -0.18201 -0.22671 4 1PZ -0.01199 -0.05699 0.00623 -0.19071 -0.00001 5 2 C 1S -0.24502 -0.11378 0.09895 -0.15133 -0.31422 6 1PX 0.03839 -0.02949 0.02631 0.01247 0.01461 7 1PY 0.07653 0.04382 0.07187 0.18201 -0.22671 8 1PZ -0.01199 -0.05699 -0.00623 -0.19071 0.00001 9 3 C 1S -0.02889 0.08361 0.05491 0.34753 -0.09678 10 1PX 0.15376 -0.07557 0.18674 -0.00998 0.11877 11 1PY 0.01460 -0.02058 0.00703 0.12654 -0.00994 12 1PZ -0.07402 -0.07177 0.09438 0.01799 -0.23809 13 4 C 1S 0.40936 -0.13992 0.21855 -0.11659 0.30434 14 1PX 0.06030 -0.08869 0.02114 -0.13976 0.04022 15 1PY -0.08173 0.03761 0.11868 0.11912 0.16058 16 1PZ -0.02960 -0.00901 0.02729 0.08476 -0.06063 17 5 C 1S 0.40936 -0.13992 -0.21854 -0.11659 -0.30434 18 1PX 0.06030 -0.08869 -0.02114 -0.13976 -0.04022 19 1PY 0.08174 -0.03761 0.11868 -0.11911 0.16058 20 1PZ -0.02960 -0.00901 -0.02729 0.08476 0.06063 21 6 C 1S -0.02890 0.08361 -0.05491 0.34753 0.09678 22 1PX 0.15376 -0.07557 -0.18674 -0.00999 -0.11877 23 1PY -0.01460 0.02058 0.00704 -0.12654 -0.00994 24 1PZ -0.07402 -0.07177 -0.09438 0.01800 0.23809 25 7 H 1S -0.09748 -0.06192 -0.06658 -0.09507 0.22664 26 8 H 1S -0.09748 -0.06192 0.06658 -0.09507 -0.22664 27 9 H 1S -0.00815 0.02296 0.03001 0.22985 -0.05674 28 10 H 1S 0.18766 -0.09826 0.13932 -0.06775 0.16863 29 11 H 1S 0.18766 -0.09826 -0.13932 -0.06775 -0.16863 30 12 H 1S -0.00815 0.02296 -0.03001 0.22985 0.05674 31 13 H 1S 0.18887 -0.05689 -0.10749 -0.08606 -0.20877 32 14 H 1S 0.18887 -0.05689 0.10749 -0.08606 0.20877 33 15 C 1S 0.28363 0.44752 0.00000 -0.03725 0.00000 34 1PX -0.03481 -0.10213 0.00000 0.00638 0.00000 35 1PY 0.00000 0.00000 0.24414 0.00000 -0.02809 36 1PZ -0.01612 0.10590 0.00000 0.01441 0.00000 37 16 C 1S -0.20306 0.18204 0.32936 -0.15494 -0.06335 38 1PX 0.01947 0.16872 -0.04336 0.08822 0.00290 39 1PY -0.02351 0.12961 -0.17183 -0.18275 0.03103 40 1PZ -0.01525 -0.03504 -0.03861 0.16149 0.07116 41 17 C 1S -0.20306 0.18204 -0.32936 -0.15494 0.06335 42 1PX 0.01947 0.16872 0.04336 0.08822 -0.00290 43 1PY 0.02351 -0.12961 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0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PZ 0.98284 37 16 C 1S 0.00000 1.12694 38 1PX 0.00000 0.00000 0.79785 39 1PY 0.00000 0.00000 0.00000 0.96712 40 1PZ 0.00000 0.00000 0.00000 0.00000 1.00721 41 17 C 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 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 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 C 1S 1.12694 42 1PX 0.00000 0.79785 43 1PY 0.00000 0.00000 0.96712 44 1PZ 0.00000 0.00000 0.00000 1.00721 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.88406 46 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 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 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 19 H 1S 0.86268 47 20 H 1S 0.00000 0.86268 48 21 H 1S 0.00000 0.00000 0.86583 49 22 O 1S 0.00000 0.00000 0.00000 1.85961 50 1PX 0.00000 0.00000 0.00000 0.00000 1.39082 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 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.44196 52 1PZ 0.00000 1.79155 53 23 O 1S 0.00000 0.00000 1.85961 54 1PX 0.00000 0.00000 0.00000 1.39082 55 1PY 0.00000 0.00000 0.00000 0.00000 1.44196 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 1PZ 1.79155 Gross orbital populations: 1 1 1 C 1S 1.11708 2 1PX 1.00855 3 1PY 1.00973 4 1PZ 1.02373 5 2 C 1S 1.11708 6 1PX 1.00855 7 1PY 1.00973 8 1PZ 1.02373 9 3 C 1S 1.09984 10 1PX 0.96457 11 1PY 1.07686 12 1PZ 0.98124 13 4 C 1S 1.09418 14 1PX 1.05188 15 1PY 1.00225 16 1PZ 1.12280 17 5 C 1S 1.09418 18 1PX 1.05188 19 1PY 1.00225 20 1PZ 1.12280 21 6 C 1S 1.09984 22 1PX 0.96457 23 1PY 1.07686 24 1PZ 0.98124 25 7 H 1S 0.85458 26 8 H 1S 0.85458 27 9 H 1S 0.85896 28 10 H 1S 0.85859 29 11 H 1S 0.85859 30 12 H 1S 0.85896 31 13 H 1S 0.86785 32 14 H 1S 0.86785 33 15 C 1S 1.12091 34 1PX 0.98416 35 1PY 0.68532 36 1PZ 0.98284 37 16 C 1S 1.12694 38 1PX 0.79785 39 1PY 0.96712 40 1PZ 1.00721 41 17 C 1S 1.12694 42 1PX 0.79785 43 1PY 0.96712 44 1PZ 1.00721 45 18 H 1S 0.88406 46 19 H 1S 0.86268 47 20 H 1S 0.86268 48 21 H 1S 0.86583 49 22 O 1S 1.85961 50 1PX 1.39082 51 1PY 1.44196 52 1PZ 1.79155 53 23 O 1S 1.85961 54 1PX 1.39082 55 1PY 1.44196 56 1PZ 1.79155 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159085 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.159085 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122510 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.271118 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.271118 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.122510 7 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854584 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854584 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858964 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858594 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858594 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858965 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 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 H 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 0.867852 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.867852 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.773230 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.899118 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.899118 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.884060 19 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.862681 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.862681 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.865829 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.483934 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.483934 Mulliken charges: 1 1 C -0.159085 2 C -0.159085 3 C -0.122510 4 C -0.271118 5 C -0.271118 6 C -0.122510 7 H 0.145416 8 H 0.145416 9 H 0.141036 10 H 0.141406 11 H 0.141406 12 H 0.141035 13 H 0.132148 14 H 0.132148 15 C 0.226770 16 C 0.100882 17 C 0.100882 18 H 0.115940 19 H 0.137319 20 H 0.137319 21 H 0.134171 22 O -0.483934 23 O -0.483934 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013669 2 C -0.013669 3 C 0.018526 4 C 0.002436 5 C 0.002436 6 C 0.018526 15 C 0.476881 16 C 0.238201 17 C 0.238200 22 O -0.483934 23 O -0.483934 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2779 Y= 0.0000 Z= -0.0419 Tot= 2.2782 N-N= 3.880153460318D+02 E-N=-6.996282938492D+02 KE=-3.767604439189D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.161002 -1.096068 2 O -1.105722 -1.060846 3 O -1.044042 -0.880834 4 O -0.965247 -0.968759 5 O -0.960621 -0.977933 6 O -0.952258 -0.970767 7 O -0.857360 -0.813660 8 O -0.802482 -0.762487 9 O -0.776143 -0.784140 10 O -0.764529 -0.803379 11 O -0.664126 -0.665839 12 O -0.639246 -0.620178 13 O -0.637708 -0.600843 14 O -0.617122 -0.571955 15 O -0.586883 -0.570366 16 O -0.558368 -0.553483 17 O -0.538786 -0.535947 18 O -0.519240 -0.512704 19 O -0.514997 -0.473735 20 O -0.509324 -0.489386 21 O -0.488232 -0.484615 22 O -0.485465 -0.504068 23 O -0.472114 -0.407673 24 O -0.469608 -0.454751 25 O -0.442223 -0.413095 26 O -0.418432 -0.423962 27 O -0.415936 -0.435076 28 O -0.380665 -0.365363 29 O -0.378978 -0.316738 30 O -0.350378 -0.319371 31 V 0.037018 -0.293500 32 V 0.061569 -0.199123 33 V 0.081738 -0.167065 34 V 0.113652 -0.178167 35 V 0.122807 -0.229331 36 V 0.126002 -0.214318 37 V 0.132939 -0.196037 38 V 0.135853 -0.212016 39 V 0.141730 -0.219166 40 V 0.148332 -0.205091 41 V 0.154964 -0.244261 42 V 0.164991 -0.119856 43 V 0.171533 -0.229326 44 V 0.190381 -0.272755 45 V 0.191207 -0.275424 46 V 0.195703 -0.269774 47 V 0.200309 -0.243824 48 V 0.203336 -0.252125 49 V 0.208834 -0.260433 50 V 0.209817 -0.273678 51 V 0.212818 -0.248311 52 V 0.224453 -0.266555 53 V 0.224946 -0.245943 54 V 0.227055 -0.257684 55 V 0.227437 -0.255492 56 V 0.230125 -0.230066 Total kinetic energy from orbitals=-3.767604439189D+01 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RPM6|ZDO|C9H12O2|PTH115|07-Feb-201 8|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-3.0910081561,0.665572843 2,-0.0257105405|C,-3.0911546208,2.0068270314,-0.0253948292|C,-2.968070 9364,2.6388261243,-1.396150032|C,-1.6514233101,2.1100245256,-2.0314186 602|C,-1.6512569419,0.5636319488,-2.0317856899|C,-2.9677893055,0.03424 68576,-1.3967636568|H,-3.1686109904,0.0262396064,0.8389378052|H,-3.168 8947393,2.6457353449,0.8395550837|H,-2.9853553988,3.7448212066,-1.3500 838204|H,-0.7902925585,2.4926025702,-1.4553520449|H,-0.7900418533,0.18 09650504,-1.4559044051|H,-2.984832795,-1.0717736725,-1.3512173443|H,-1 .5351438312,0.1717584272,-3.0558015498|H,-1.5353897902,2.5024091425,-3 .0552478492|C,-6.0178395061,1.3361556939,-1.160300274|C,-4.1194809714, 0.5572155951,-2.2980895164|C,-4.1196484095,2.1160351465,-2.2977235903| H,-5.7997604688,1.3359260106,-0.0830422302|H,-4.0971517885,0.103635153 9,-3.3065646554|H,-4.0974141122,2.570095332,-3.3059848397|H,-7.0806208 723,1.3361067193,-1.4369646178|O,-5.4147599868,2.4884790655,-1.7780927 086|O,-5.4145134871,0.1842515367,-1.778633504||Version=EM64W-G09RevD.0 1|State=1-A|HF=-0.114057|RMSD=2.801e-009|RMSF=5.904e-005|Dipole=0.8961 809,0.0001,-0.0164259|PG=C01 [X(C9H12O2)]||@ WE ARE PERHAPS NOT FAR REMOVED FROM THE TIME WHEN WE SHALL BE ABLE TO SUBMIT THE BULK OF CHEMICAL PHENOMENA TO CALCULATION. -- JOSEPH LOUIS GAY-LUSSAC MEMOIRES DE LA SOCIETE D'ARCUEIL, 2, 207 (1808) Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 09:26:22 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-prod-pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.0910081561,0.6655728432,-0.0257105405 C,0,-3.0911546208,2.0068270314,-0.0253948292 C,0,-2.9680709364,2.6388261243,-1.396150032 C,0,-1.6514233101,2.1100245256,-2.0314186602 C,0,-1.6512569419,0.5636319488,-2.0317856899 C,0,-2.9677893055,0.0342468576,-1.3967636568 H,0,-3.1686109904,0.0262396064,0.8389378052 H,0,-3.1688947393,2.6457353449,0.8395550837 H,0,-2.9853553988,3.7448212066,-1.3500838204 H,0,-0.7902925585,2.4926025702,-1.4553520449 H,0,-0.7900418533,0.1809650504,-1.4559044051 H,0,-2.984832795,-1.0717736725,-1.3512173443 H,0,-1.5351438312,0.1717584272,-3.0558015498 H,0,-1.5353897902,2.5024091425,-3.0552478492 C,0,-6.0178395061,1.3361556939,-1.160300274 C,0,-4.1194809714,0.5572155951,-2.2980895164 C,0,-4.1196484095,2.1160351465,-2.2977235903 H,0,-5.7997604688,1.3359260106,-0.0830422302 H,0,-4.0971517885,0.1036351539,-3.3065646554 H,0,-4.0974141122,2.570095332,-3.3059848397 H,0,-7.0806208723,1.3361067193,-1.4369646178 O,0,-5.4147599868,2.4884790655,-1.7780927086 O,0,-5.4145134871,0.1842515367,-1.778633504 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3413 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5144 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0781 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5144 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0781 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5546 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.1071 calculate D2E/DX2 analytically ! ! R8 R(3,17) 1.5532 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5464 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1044 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.1026 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5546 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1044 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.1026 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.1071 calculate D2E/DX2 analytically ! ! R16 R(6,16) 1.5532 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0991 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.0982 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4399 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4399 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.5588 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.106 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.4443 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.106 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.4443 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.6511 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 126.3559 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 118.9929 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.6511 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 126.3559 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 118.993 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 107.2626 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 112.208 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 108.946 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 111.7184 calculate D2E/DX2 analytically ! ! A11 A(4,3,17) 106.037 calculate D2E/DX2 analytically ! ! A12 A(9,3,17) 110.4167 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 109.8977 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 109.2317 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 110.3365 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.2699 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 110.8333 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 106.2013 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.8977 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 110.27 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 110.8333 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 109.2317 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 110.3365 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 106.2013 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 107.2626 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 112.208 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 108.946 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 111.7183 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 106.0369 calculate D2E/DX2 analytically ! ! A30 A(12,6,16) 110.4169 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 116.0357 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 109.7304 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 109.7303 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 107.2942 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 107.2942 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 106.2893 calculate D2E/DX2 analytically ! ! A37 A(6,16,17) 109.6734 calculate D2E/DX2 analytically ! ! A38 A(6,16,19) 112.0914 calculate D2E/DX2 analytically ! ! A39 A(6,16,23) 111.667 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 114.225 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 104.9543 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 103.8948 calculate D2E/DX2 analytically ! ! A43 A(3,17,16) 109.6733 calculate D2E/DX2 analytically ! ! A44 A(3,17,20) 112.0914 calculate D2E/DX2 analytically ! ! A45 A(3,17,22) 111.6669 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 114.2251 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 104.9544 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 103.8949 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 108.879 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 108.879 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0001 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.999 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.999 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0002 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 57.6737 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.2734 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) -56.6901 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -122.3255 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) 0.7274 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,16) 123.3107 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -57.6736 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 179.2735 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,17) 56.6903 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 122.3254 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -0.7276 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,17) -123.3108 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 54.7623 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) -66.3344 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) 177.2777 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) 178.117 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) 57.0203 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) -59.3677 calculate D2E/DX2 analytically ! ! D23 D(17,3,4,5) -61.5384 calculate D2E/DX2 analytically ! ! D24 D(17,3,4,10) 177.365 calculate D2E/DX2 analytically ! ! D25 D(17,3,4,14) 60.977 calculate D2E/DX2 analytically ! ! D26 D(2,3,17,16) -53.7684 calculate D2E/DX2 analytically ! ! D27 D(2,3,17,20) 178.2506 calculate D2E/DX2 analytically ! ! D28 D(2,3,17,22) 62.139 calculate D2E/DX2 analytically ! ! D29 D(4,3,17,16) 61.3901 calculate D2E/DX2 analytically ! ! D30 D(4,3,17,20) -66.5909 calculate D2E/DX2 analytically ! ! D31 D(4,3,17,22) 177.2976 calculate D2E/DX2 analytically ! ! D32 D(9,3,17,16) -177.4229 calculate D2E/DX2 analytically ! ! D33 D(9,3,17,20) 54.5961 calculate D2E/DX2 analytically ! ! D34 D(9,3,17,22) -61.5155 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -0.0002 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) -120.4712 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) 122.2207 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) 120.4707 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) -0.0002 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) -117.3083 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) -122.2212 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) 117.3078 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) -0.0003 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -54.7621 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) -178.1166 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,16) 61.5386 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) 66.3346 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) -57.0199 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,16) -177.3647 calculate D2E/DX2 analytically ! ! D50 D(13,5,6,1) -177.2774 calculate D2E/DX2 analytically ! ! D51 D(13,5,6,12) 59.368 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,16) -60.9768 calculate D2E/DX2 analytically ! ! D53 D(1,6,16,17) 53.7686 calculate D2E/DX2 analytically ! ! D54 D(1,6,16,19) -178.2505 calculate D2E/DX2 analytically ! ! D55 D(1,6,16,23) -62.1389 calculate D2E/DX2 analytically ! ! D56 D(5,6,16,17) -61.39 calculate D2E/DX2 analytically ! ! D57 D(5,6,16,19) 66.591 calculate D2E/DX2 analytically ! ! D58 D(5,6,16,23) -177.2975 calculate D2E/DX2 analytically ! ! D59 D(12,6,16,17) 177.4231 calculate D2E/DX2 analytically ! ! D60 D(12,6,16,19) -54.596 calculate D2E/DX2 analytically ! ! D61 D(12,6,16,23) 61.5156 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 94.2121 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -138.9142 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) -24.3722 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -94.2121 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 138.9142 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) 24.3723 calculate D2E/DX2 analytically ! ! D68 D(6,16,17,3) -0.0001 calculate D2E/DX2 analytically ! ! D69 D(6,16,17,20) 126.7863 calculate D2E/DX2 analytically ! ! D70 D(6,16,17,22) -120.0886 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,3) -126.7866 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) -0.0001 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) 113.1249 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,3) 120.0885 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) -113.1251 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) 0.0 calculate D2E/DX2 analytically ! ! D77 D(6,16,23,15) 103.9107 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) -14.8442 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) -135.0814 calculate D2E/DX2 analytically ! ! D80 D(3,17,22,15) -103.9106 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) 14.8442 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) 135.0816 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 -3.091008 0.665573 -0.025711 2 6 0 -3.091155 2.006827 -0.025395 3 6 0 -2.968071 2.638826 -1.396150 4 6 0 -1.651423 2.110025 -2.031419 5 6 0 -1.651257 0.563632 -2.031786 6 6 0 -2.967789 0.034247 -1.396764 7 1 0 -3.168611 0.026240 0.838938 8 1 0 -3.168895 2.645735 0.839555 9 1 0 -2.985355 3.744821 -1.350084 10 1 0 -0.790293 2.492603 -1.455352 11 1 0 -0.790042 0.180965 -1.455904 12 1 0 -2.984833 -1.071774 -1.351217 13 1 0 -1.535144 0.171758 -3.055802 14 1 0 -1.535390 2.502409 -3.055248 15 6 0 -6.017840 1.336156 -1.160300 16 6 0 -4.119481 0.557216 -2.298090 17 6 0 -4.119648 2.116035 -2.297724 18 1 0 -5.799760 1.335926 -0.083042 19 1 0 -4.097152 0.103635 -3.306565 20 1 0 -4.097414 2.570095 -3.305985 21 1 0 -7.080621 1.336107 -1.436965 22 8 0 -5.414760 2.488479 -1.778093 23 8 0 -5.414513 0.184252 -1.778634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341254 0.000000 3 C 2.405607 1.514445 0.000000 4 C 2.860369 2.471357 1.554593 0.000000 5 C 2.471359 2.860371 2.538595 1.546393 0.000000 6 C 1.514444 2.405607 2.604579 2.538594 1.554593 7 H 1.078140 2.162359 3.444044 3.857845 3.291232 8 H 2.162359 1.078140 2.244717 3.291230 3.857846 9 H 3.353639 2.187834 1.107089 2.217240 3.516319 10 H 3.267293 2.752221 2.183485 1.104430 2.189626 11 H 2.752225 3.267300 3.284579 2.189627 1.104430 12 H 2.187833 3.353639 3.710910 3.516318 2.217239 13 H 3.441804 3.869368 3.300628 2.195394 1.102568 14 H 3.869368 3.441804 2.196313 1.102568 2.195394 15 C 3.209878 3.209875 3.324705 4.519216 4.519217 16 C 2.496639 2.885129 2.544080 2.928077 2.482557 17 C 2.885132 2.496639 1.553150 2.482557 2.928077 18 H 2.791057 2.791053 3.382346 4.648021 4.648023 19 H 3.477370 3.924315 3.369229 3.410745 2.796258 20 H 3.924316 3.477370 2.219822 2.796257 3.410742 21 H 4.284654 4.284651 4.314141 5.516204 5.516205 22 O 3.434189 2.950098 2.480881 3.790792 4.234779 23 O 2.950099 3.434185 3.486590 4.234779 3.790793 6 7 8 9 10 6 C 0.000000 7 H 2.244717 0.000000 8 H 3.444044 2.619496 0.000000 9 H 3.710910 4.318941 2.456867 0.000000 10 H 3.284576 4.123483 3.308745 2.529315 0.000000 11 H 2.183485 3.308751 4.123490 4.187084 2.311638 12 H 1.107089 2.456865 4.318939 4.816595 4.187079 13 H 2.196313 4.225918 4.895254 4.216558 2.915915 14 H 3.300631 4.895254 4.225917 2.559995 1.764917 15 C 3.324709 3.718997 3.718993 3.877325 5.362059 16 C 1.553151 3.320697 3.887202 3.513657 3.942008 17 C 2.544081 3.887205 3.320698 2.199451 3.454852 18 H 3.382350 3.080304 3.080299 3.915233 5.321269 19 H 2.219823 4.248926 4.951186 4.280437 4.479896 20 H 3.369229 4.951188 4.248926 2.538150 3.790501 21 H 4.314144 4.711614 4.711610 4.751910 6.395784 22 O 3.486593 4.237530 3.452640 2.768320 4.635718 23 O 2.480884 3.452640 4.237525 4.331526 5.178457 11 12 13 14 15 11 H 0.000000 12 H 2.529312 0.000000 13 H 1.764917 2.559996 0.000000 14 H 2.915912 4.216561 2.330651 0.000000 15 C 5.362063 3.877332 5.004329 5.004331 0.000000 16 C 3.454852 2.199454 2.720570 3.321836 2.346290 17 C 3.942009 3.513660 3.321831 2.720574 2.346289 18 H 5.321275 3.915240 5.327245 5.327246 1.099110 19 H 3.790501 2.538153 2.575152 3.518508 3.132826 20 H 4.479894 4.280440 3.518500 2.575154 3.132827 21 H 6.395787 4.751918 5.893102 5.893105 1.098202 22 O 5.178460 4.331532 4.695866 4.084217 1.439869 23 O 4.635720 2.768327 4.084216 4.695870 1.439869 16 17 18 19 20 16 C 0.000000 17 C 1.558820 0.000000 18 H 2.887242 2.887241 0.000000 19 H 1.106009 2.251226 3.848183 0.000000 20 H 2.251227 1.106009 3.848183 2.466460 0.000000 21 H 3.180654 3.180653 1.863789 3.730346 3.730347 22 O 2.382839 1.444315 2.085617 3.124068 2.019038 23 O 1.444315 2.382838 2.085617 2.019038 3.124068 21 22 23 21 H 0.000000 22 O 2.054123 0.000000 23 O 2.054123 2.304228 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 0.600922 -0.670629 1.469657 2 6 0 0.600918 0.670625 1.469659 3 6 0 0.723951 1.302290 0.098745 4 6 0 2.040488 0.773199 -0.536513 5 6 0 2.040489 -0.773194 -0.536518 6 6 0 0.723955 -1.302290 0.098742 7 1 0 0.523325 -1.309752 2.334462 8 1 0 0.523320 1.309744 2.334465 9 1 0 0.706788 2.408297 0.144553 10 1 0 2.901709 1.155820 0.039390 11 1 0 2.901713 -1.155817 0.039379 12 1 0 0.706798 -2.408298 0.144549 13 1 0 2.156473 -1.165319 -1.560452 14 1 0 2.156475 1.165331 -1.560444 15 6 0 -2.325936 -0.000001 0.335162 16 6 0 -0.427758 -0.779410 -0.802608 17 6 0 -0.427760 0.779410 -0.802607 18 1 0 -2.107764 -0.000001 1.412401 19 1 0 -0.405564 -1.233229 -1.810979 20 1 0 -0.405564 1.233231 -1.810977 21 1 0 -3.388741 -0.000002 0.058589 22 8 0 -1.722787 1.152113 -0.282952 23 8 0 -1.722786 -1.152114 -0.282953 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0271325 1.1688489 1.0614386 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.135577169875 -1.267305809403 2.777249653983 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 1.135570139997 1.267297366358 2.777252228054 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 1.368068955410 2.460970674065 0.186600467501 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 3.855962811151 1.461134350735 -1.013862875879 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 3.855966196083 -1.461124212598 -1.013871572642 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 C6 Shell 6 SP 6 bf 21 - 24 1.368077336958 -2.460970996726 0.186594438460 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 H7 Shell 7 S 6 bf 25 - 25 0.988940998408 -2.475071939174 4.411493951160 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 H8 Shell 8 S 6 bf 26 - 26 0.988931614282 2.475057779399 4.411500278322 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 1.335635931610 4.551022293361 0.273165937689 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 5.483434607817 2.184184004932 0.074435904170 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 H11 Shell 11 S 6 bf 29 - 29 5.483443462341 -2.184177976364 0.074415906125 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 H12 Shell 12 S 6 bf 30 - 30 1.335654813426 -4.551023226815 0.273157131136 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 31 - 31 4.075142995638 -2.202134706170 -2.948826338099 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 H14 Shell 14 S 6 bf 32 - 32 4.075146933406 2.202157006028 -2.948812229027 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 C15 Shell 15 SP 6 bf 33 - 36 -4.395381974069 -0.000001784703 0.633364252173 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 C16 Shell 16 SP 6 bf 37 - 40 -0.808345769497 -1.472870908124 -1.516709097525 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 C17 Shell 17 SP 6 bf 41 - 44 -0.808348677653 1.472871232761 -1.516707990123 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 H18 Shell 18 S 6 bf 45 - 45 -3.983097336731 -0.000002570477 2.669051544643 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 H19 Shell 19 S 6 bf 46 - 46 -0.766404790350 -2.330464831900 -3.422253593331 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 H20 Shell 20 S 6 bf 47 - 47 -0.766404464989 2.330469577505 -3.422250282903 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 48 - 48 -6.403792638618 -0.000003123855 0.110717078967 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 O22 Shell 22 SP 6 bf 49 - 52 -3.255595528156 2.177178825996 -0.534702557017 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 O23 Shell 23 SP 6 bf 53 - 56 -3.255593128816 -2.177180296078 -0.534703982091 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 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 388.0153460318 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\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-prod-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) = -0.114057015191 A.U. after 2 cycles NFock= 1 Conv=0.35D-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=2.32D+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=4.56D-03 Max=4.56D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=6.36D-04 Max=4.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=9.83D-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=5.18D-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 66.90 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 -- -1.16100 -1.10572 -1.04404 -0.96525 -0.96062 Alpha occ. eigenvalues -- -0.95226 -0.85736 -0.80248 -0.77614 -0.76453 Alpha occ. eigenvalues -- -0.66413 -0.63925 -0.63771 -0.61712 -0.58688 Alpha occ. eigenvalues -- -0.55837 -0.53879 -0.51924 -0.51500 -0.50932 Alpha occ. eigenvalues -- -0.48823 -0.48546 -0.47211 -0.46961 -0.44222 Alpha occ. eigenvalues -- -0.41843 -0.41594 -0.38066 -0.37898 -0.35038 Alpha virt. eigenvalues -- 0.03702 0.06157 0.08174 0.11365 0.12281 Alpha virt. eigenvalues -- 0.12600 0.13294 0.13585 0.14173 0.14833 Alpha virt. eigenvalues -- 0.15496 0.16499 0.17153 0.19038 0.19121 Alpha virt. eigenvalues -- 0.19570 0.20031 0.20334 0.20883 0.20982 Alpha virt. eigenvalues -- 0.21282 0.22445 0.22495 0.22705 0.22744 Alpha virt. eigenvalues -- 0.23013 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16100 -1.10572 -1.04404 -0.96525 -0.96062 1 1 C 1S 0.18630 -0.23391 0.03722 0.40414 -0.16683 2 1PX -0.00681 -0.02735 -0.00483 0.00434 -0.01031 3 1PY 0.04464 -0.05457 -0.02886 0.13007 0.12687 4 1PZ -0.07814 0.07960 -0.02212 0.03200 0.07899 5 2 C 1S 0.18630 -0.23391 -0.03721 0.40413 0.16684 6 1PX -0.00681 -0.02735 0.00483 0.00434 0.01031 7 1PY -0.04464 0.05457 -0.02886 -0.13007 0.12686 8 1PZ -0.07814 0.07960 0.02212 0.03200 -0.07899 9 3 C 1S 0.23188 -0.27120 -0.11098 0.00627 0.43034 10 1PX -0.03469 -0.05169 0.04111 0.03772 0.01616 11 1PY -0.07914 0.07877 -0.00673 -0.02608 0.02835 12 1PZ -0.01066 -0.00228 0.01359 0.17136 -0.01690 13 4 C 1S 0.15660 -0.28645 -0.03044 -0.07423 0.22733 14 1PX -0.05719 0.06263 0.01677 0.01073 -0.07491 15 1PY -0.02731 0.04726 -0.01894 0.00842 0.13150 16 1PZ 0.02195 -0.03366 -0.00453 0.05661 0.03225 17 5 C 1S 0.15660 -0.28645 0.03044 -0.07423 -0.22733 18 1PX -0.05719 0.06263 -0.01677 0.01073 0.07491 19 1PY 0.02731 -0.04726 -0.01894 -0.00843 0.13150 20 1PZ 0.02195 -0.03366 0.00453 0.05661 -0.03225 21 6 C 1S 0.23188 -0.27120 0.11098 0.00628 -0.43034 22 1PX -0.03469 -0.05169 -0.04111 0.03772 -0.01616 23 1PY 0.07914 -0.07877 -0.00673 0.02608 0.02835 24 1PZ -0.01066 -0.00228 -0.01359 0.17136 0.01691 25 7 H 1S 0.04956 -0.06539 0.01753 0.16297 -0.08319 26 8 H 1S 0.04956 -0.06539 -0.01753 0.16296 0.08320 27 9 H 1S 0.07144 -0.08584 -0.05452 -0.00649 0.20690 28 10 H 1S 0.05394 -0.10959 -0.01239 -0.01206 0.10527 29 11 H 1S 0.05394 -0.10959 0.01239 -0.01206 -0.10527 30 12 H 1S 0.07144 -0.08584 0.05452 -0.00649 -0.20690 31 13 H 1S 0.05808 -0.10701 0.01544 -0.06134 -0.10921 32 14 H 1S 0.05808 -0.10701 -0.01544 -0.06135 0.10921 33 15 C 1S 0.25656 0.27700 0.00000 0.30593 0.00000 34 1PX 0.12939 0.08093 0.00000 -0.03011 0.00000 35 1PY 0.00000 0.00000 -0.25085 0.00000 -0.12151 36 1PZ -0.08793 -0.09087 0.00000 0.02290 0.00000 37 16 C 1S 0.33656 -0.03997 0.18836 -0.31547 -0.17614 38 1PX -0.05516 -0.18215 -0.11495 0.00630 -0.11450 39 1PY 0.06920 0.00223 -0.10420 -0.03612 0.10015 40 1PZ 0.08038 -0.00010 0.06244 0.07131 -0.02962 41 17 C 1S 0.33656 -0.03997 -0.18836 -0.31547 0.17613 42 1PX -0.05516 -0.18215 0.11495 0.00630 0.11450 43 1PY -0.06920 -0.00223 -0.10421 0.03612 0.10015 44 1PZ 0.08038 -0.00010 -0.06244 0.07131 0.02962 45 18 H 1S 0.09357 0.08491 0.00000 0.14976 0.00000 46 19 H 1S 0.10633 -0.02210 0.07509 -0.16509 -0.08885 47 20 H 1S 0.10633 -0.02210 -0.07509 -0.16509 0.08885 48 21 H 1S 0.07022 0.09637 0.00000 0.14489 0.00000 49 22 O 1S 0.35848 0.34624 -0.60368 0.01694 -0.18697 50 1PX 0.08932 -0.01327 -0.08220 -0.16397 0.08230 51 1PY -0.15988 -0.13610 0.07762 -0.05810 0.04049 52 1PZ 0.00508 0.02183 -0.00320 0.12175 -0.03363 53 23 O 1S 0.35848 0.34624 0.60368 0.01693 0.18697 54 1PX 0.08932 -0.01327 0.08220 -0.16396 -0.08230 55 1PY 0.15988 0.13609 0.07762 0.05810 0.04050 56 1PZ 0.00508 0.02183 0.00320 0.12174 0.03364 6 7 8 9 10 O O O O O Eigenvalues -- -0.95226 -0.85736 -0.80248 -0.77614 -0.76453 1 1 C 1S -0.24502 -0.11378 -0.09895 -0.15133 0.31422 2 1PX 0.03839 -0.02949 -0.02631 0.01247 -0.01461 3 1PY -0.07653 -0.04382 0.07187 -0.18201 -0.22671 4 1PZ -0.01199 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1PZ 0.98124 25 7 H 1S 0.85458 26 8 H 1S 0.85458 27 9 H 1S 0.85896 28 10 H 1S 0.85859 29 11 H 1S 0.85859 30 12 H 1S 0.85896 31 13 H 1S 0.86785 32 14 H 1S 0.86785 33 15 C 1S 1.12091 34 1PX 0.98416 35 1PY 0.68532 36 1PZ 0.98284 37 16 C 1S 1.12694 38 1PX 0.79785 39 1PY 0.96712 40 1PZ 1.00721 41 17 C 1S 1.12694 42 1PX 0.79785 43 1PY 0.96712 44 1PZ 1.00721 45 18 H 1S 0.88406 46 19 H 1S 0.86268 47 20 H 1S 0.86268 48 21 H 1S 0.86583 49 22 O 1S 1.85961 50 1PX 1.39082 51 1PY 1.44196 52 1PZ 1.79155 53 23 O 1S 1.85961 54 1PX 1.39082 55 1PY 1.44196 56 1PZ 1.79155 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159085 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.159085 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122510 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.271118 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.271118 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.122510 7 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854584 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854584 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858964 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858594 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858594 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858965 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 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 H 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 0.867852 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.867852 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.773230 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.899118 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.899118 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.884060 19 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.862681 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.862681 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.865829 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.483934 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.483934 Mulliken charges: 1 1 C -0.159085 2 C -0.159085 3 C -0.122510 4 C -0.271118 5 C -0.271118 6 C -0.122510 7 H 0.145416 8 H 0.145416 9 H 0.141036 10 H 0.141406 11 H 0.141406 12 H 0.141035 13 H 0.132148 14 H 0.132148 15 C 0.226770 16 C 0.100882 17 C 0.100882 18 H 0.115940 19 H 0.137319 20 H 0.137319 21 H 0.134171 22 O -0.483934 23 O -0.483934 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013669 2 C -0.013669 3 C 0.018526 4 C 0.002436 5 C 0.002436 6 C 0.018526 15 C 0.476881 16 C 0.238201 17 C 0.238200 22 O -0.483934 23 O -0.483934 APT charges: 1 1 C -0.180106 2 C -0.180105 3 C -0.121310 4 C -0.278394 5 C -0.278394 6 C -0.121309 7 H 0.162890 8 H 0.162890 9 H 0.125650 10 H 0.137320 11 H 0.137320 12 H 0.125650 13 H 0.128540 14 H 0.128541 15 C 0.472363 16 C 0.267601 17 C 0.267601 18 H 0.044639 19 H 0.093270 20 H 0.093270 21 H 0.108792 22 O -0.648372 23 O -0.648372 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017216 2 C -0.017215 3 C 0.004340 4 C -0.012533 5 C -0.012533 6 C 0.004341 15 C 0.625794 16 C 0.360871 17 C 0.360871 22 O -0.648372 23 O -0.648372 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2779 Y= 0.0000 Z= -0.0419 Tot= 2.2782 N-N= 3.880153460318D+02 E-N=-6.996282938499D+02 KE=-3.767604439175D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.161002 -1.096068 2 O -1.105722 -1.060846 3 O -1.044042 -0.880834 4 O -0.965247 -0.968759 5 O -0.960621 -0.977933 6 O -0.952258 -0.970767 7 O -0.857360 -0.813660 8 O -0.802482 -0.762487 9 O -0.776143 -0.784140 10 O -0.764529 -0.803379 11 O -0.664126 -0.665839 12 O -0.639246 -0.620178 13 O -0.637708 -0.600843 14 O -0.617122 -0.571955 15 O -0.586883 -0.570366 16 O -0.558368 -0.553483 17 O -0.538786 -0.535947 18 O -0.519240 -0.512704 19 O -0.514997 -0.473735 20 O -0.509324 -0.489386 21 O -0.488232 -0.484615 22 O -0.485465 -0.504068 23 O -0.472114 -0.407673 24 O -0.469608 -0.454751 25 O -0.442223 -0.413095 26 O -0.418432 -0.423962 27 O -0.415936 -0.435076 28 O -0.380665 -0.365363 29 O -0.378978 -0.316738 30 O -0.350378 -0.319371 31 V 0.037018 -0.293500 32 V 0.061569 -0.199123 33 V 0.081738 -0.167065 34 V 0.113652 -0.178167 35 V 0.122807 -0.229331 36 V 0.126002 -0.214318 37 V 0.132939 -0.196037 38 V 0.135853 -0.212016 39 V 0.141730 -0.219166 40 V 0.148332 -0.205091 41 V 0.154964 -0.244261 42 V 0.164991 -0.119856 43 V 0.171533 -0.229326 44 V 0.190381 -0.272755 45 V 0.191207 -0.275424 46 V 0.195703 -0.269774 47 V 0.200309 -0.243824 48 V 0.203336 -0.252125 49 V 0.208834 -0.260433 50 V 0.209817 -0.273678 51 V 0.212818 -0.248311 52 V 0.224453 -0.266555 53 V 0.224946 -0.245943 54 V 0.227055 -0.257684 55 V 0.227437 -0.255492 56 V 0.230125 -0.230066 Total kinetic energy from orbitals=-3.767604439175D+01 Exact polarizability: 67.207 0.000 75.376 -4.154 0.000 58.116 Approx polarizability: 46.589 0.000 61.809 -5.055 0.000 43.055 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 --- -6.4648 -1.8568 -0.2097 -0.0031 0.0240 2.8406 Low frequencies --- 101.2691 184.6225 223.6653 Diagonal vibrational polarizability: 11.8350356 6.1640129 12.4505236 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 -- 101.2683 184.6225 223.6652 Red. masses -- 4.5677 2.5919 1.8996 Frc consts -- 0.0276 0.0521 0.0560 IR Inten -- 0.3329 7.2911 0.0611 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 -0.06 -0.12 0.03 0.11 0.00 0.04 -0.02 0.08 -0.01 3 6 -0.07 -0.03 0.07 0.02 0.00 0.04 0.01 0.02 -0.03 4 6 0.00 0.08 0.11 -0.02 0.00 -0.06 0.08 -0.01 0.14 5 6 0.00 0.08 -0.11 -0.02 0.00 -0.06 -0.08 -0.01 -0.14 6 6 0.07 -0.03 -0.07 0.02 0.00 0.04 -0.01 0.02 0.03 7 1 0.11 -0.17 -0.06 0.17 0.00 0.05 0.05 0.10 0.03 8 1 -0.11 -0.17 0.06 0.17 0.00 0.05 -0.05 0.10 -0.03 9 1 -0.14 -0.04 0.13 0.02 0.00 0.04 -0.01 0.02 -0.10 10 1 -0.06 0.00 0.24 0.02 0.00 -0.12 -0.01 -0.21 0.41 11 1 0.06 0.00 -0.24 0.02 0.00 -0.12 0.01 -0.21 -0.41 12 1 0.14 -0.04 -0.13 0.02 0.00 0.04 0.01 0.02 0.10 13 1 -0.09 0.22 -0.17 -0.09 0.00 -0.06 -0.35 0.17 -0.24 14 1 0.09 0.22 0.17 -0.09 0.00 -0.06 0.35 0.17 0.24 15 6 0.00 0.16 0.00 -0.21 0.00 -0.22 0.00 -0.03 0.00 16 6 -0.03 -0.05 0.05 0.00 0.00 0.07 -0.01 -0.04 0.01 17 6 0.03 -0.05 -0.05 0.00 0.00 0.07 0.01 -0.04 -0.01 18 1 0.00 0.40 0.00 -0.58 0.00 -0.14 0.00 -0.08 0.00 19 1 -0.18 -0.11 0.07 0.02 0.02 0.06 0.01 -0.06 0.02 20 1 0.18 -0.11 -0.07 0.02 -0.02 0.06 -0.01 -0.06 -0.02 21 1 0.00 0.07 0.00 -0.11 0.00 -0.60 0.00 0.01 0.00 22 8 -0.03 0.03 -0.27 0.00 0.02 0.03 0.03 -0.02 0.04 23 8 0.03 0.03 0.27 0.00 -0.02 0.03 -0.03 -0.02 -0.04 4 5 6 A A A Frequencies -- 238.6950 317.5420 352.3921 Red. masses -- 4.0628 4.6123 2.7519 Frc consts -- 0.1364 0.2740 0.2013 IR Inten -- 13.6252 0.7862 1.9332 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 0.17 0.00 0.11 -0.05 -0.06 -0.03 0.13 0.00 -0.07 3 6 -0.03 0.00 0.10 -0.07 -0.04 -0.03 -0.03 0.00 -0.09 4 6 -0.07 0.00 -0.02 -0.04 0.15 -0.04 0.09 0.00 0.14 5 6 -0.07 0.00 -0.02 0.04 0.15 0.04 0.09 0.00 0.14 6 6 -0.03 0.00 0.10 0.07 -0.04 0.03 -0.03 0.00 -0.09 7 1 0.36 0.00 0.13 0.12 -0.04 0.04 0.33 0.00 -0.06 8 1 0.36 0.00 0.13 -0.12 -0.04 -0.04 0.33 0.00 -0.06 9 1 -0.04 0.00 0.11 -0.26 -0.04 -0.02 -0.06 0.00 -0.13 10 1 -0.02 0.00 -0.11 -0.05 0.26 -0.10 -0.04 -0.01 0.36 11 1 -0.02 0.00 -0.11 0.05 0.26 0.10 -0.04 0.01 0.36 12 1 -0.04 0.00 0.11 0.26 -0.04 0.02 -0.06 0.00 -0.13 13 1 -0.17 0.00 -0.03 0.12 0.12 0.06 0.33 -0.01 0.18 14 1 -0.17 0.00 -0.03 -0.12 0.12 -0.06 0.33 0.01 0.18 15 6 0.07 0.00 0.04 0.00 0.11 0.00 -0.08 0.00 0.02 16 6 0.00 0.00 0.05 -0.05 -0.19 0.06 -0.08 0.01 -0.03 17 6 0.00 0.00 0.05 0.05 -0.19 -0.06 -0.08 -0.01 -0.03 18 1 0.42 0.00 -0.04 0.00 -0.02 0.00 -0.07 0.00 0.02 19 1 0.13 0.01 0.04 -0.03 -0.31 0.11 -0.12 0.00 -0.03 20 1 0.13 -0.01 0.04 0.03 -0.31 -0.11 -0.12 0.00 -0.03 21 1 -0.02 0.00 0.38 0.00 0.31 0.00 -0.09 0.00 0.03 22 8 -0.11 -0.03 -0.21 0.20 0.05 0.12 -0.08 0.00 0.01 23 8 -0.11 0.03 -0.21 -0.20 0.05 -0.12 -0.08 0.00 0.01 7 8 9 A A A Frequencies -- 375.7948 457.2090 527.5860 Red. masses -- 3.3023 4.1007 3.5188 Frc consts -- 0.2748 0.5051 0.5771 IR Inten -- 0.3347 3.0807 0.1489 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 -0.23 -0.02 -0.04 -0.07 0.00 -0.03 -0.13 0.12 0.10 3 6 -0.08 -0.03 -0.04 0.17 -0.02 -0.01 0.08 0.06 0.13 4 6 -0.06 -0.11 0.01 0.18 -0.01 -0.07 0.00 -0.03 0.00 5 6 0.06 -0.11 -0.01 0.18 0.01 -0.07 0.00 -0.03 0.00 6 6 0.08 -0.03 0.04 0.17 0.02 -0.01 -0.08 0.06 -0.13 7 1 0.58 0.00 0.09 -0.43 0.00 -0.06 0.41 0.02 -0.14 8 1 -0.58 0.00 -0.09 -0.43 0.00 -0.06 -0.41 0.02 0.14 9 1 0.03 -0.03 -0.03 0.27 -0.02 -0.03 0.13 0.06 0.05 10 1 -0.10 -0.08 0.04 0.19 0.01 -0.10 0.12 -0.03 -0.20 11 1 0.10 -0.08 -0.04 0.19 -0.01 -0.10 -0.12 -0.03 0.20 12 1 -0.03 -0.03 0.03 0.27 0.02 -0.03 -0.13 0.06 -0.05 13 1 0.05 -0.11 -0.01 0.12 0.00 -0.07 0.21 -0.08 0.05 14 1 -0.05 -0.11 0.01 0.12 0.00 -0.07 -0.21 -0.08 -0.05 15 6 0.00 0.03 0.00 -0.12 0.00 0.06 0.00 -0.02 0.00 16 6 0.07 0.06 0.04 -0.01 0.00 0.15 -0.11 -0.02 -0.07 17 6 -0.07 0.06 -0.04 -0.01 0.00 0.15 0.11 -0.02 0.07 18 1 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 -0.02 0.00 19 1 0.13 0.04 0.04 -0.01 0.03 0.13 -0.23 0.04 -0.10 20 1 -0.13 0.04 -0.04 -0.01 -0.03 0.13 0.23 0.04 0.10 21 1 0.00 -0.03 0.00 -0.15 0.00 0.18 0.00 0.13 0.00 22 8 -0.05 0.08 0.05 -0.15 -0.04 -0.06 0.10 -0.09 -0.04 23 8 0.05 0.08 -0.05 -0.15 0.04 -0.06 -0.10 -0.09 0.04 10 11 12 A A A Frequencies -- 589.1508 621.6535 689.8668 Red. masses -- 4.2547 6.6798 6.7992 Frc consts -- 0.8701 1.5209 1.9065 IR Inten -- 0.1703 2.2302 0.0999 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 -0.08 -0.14 -0.14 0.02 0.01 -0.24 0.00 0.00 0.00 3 6 0.15 0.01 -0.09 0.01 0.36 0.00 0.01 -0.03 -0.01 4 6 0.17 0.13 -0.08 -0.13 0.04 0.07 0.03 -0.01 -0.01 5 6 -0.17 0.13 0.08 -0.13 -0.04 0.07 0.03 0.01 -0.01 6 6 -0.15 0.01 0.09 0.01 -0.36 0.00 0.01 0.03 -0.01 7 1 0.36 -0.06 0.21 -0.05 0.19 -0.08 -0.08 -0.01 -0.02 8 1 -0.36 -0.06 -0.21 -0.05 -0.19 -0.08 -0.08 0.01 -0.02 9 1 0.17 0.01 0.08 0.04 0.34 0.01 0.08 -0.02 -0.02 10 1 0.21 0.06 -0.11 -0.08 -0.09 0.08 -0.01 -0.02 0.06 11 1 -0.21 0.06 0.11 -0.08 0.09 0.08 -0.01 0.02 0.06 12 1 -0.17 0.01 -0.08 0.04 -0.34 0.01 0.08 0.02 -0.02 13 1 -0.24 0.06 0.10 -0.02 0.06 0.05 0.09 -0.03 0.01 14 1 0.24 0.06 -0.10 -0.02 -0.06 0.05 0.09 0.03 0.01 15 6 0.00 -0.07 0.00 0.02 0.00 -0.01 0.22 0.00 -0.20 16 6 -0.05 0.09 0.04 0.09 -0.05 0.19 -0.13 -0.07 0.10 17 6 0.05 0.09 -0.04 0.09 0.05 0.19 -0.13 0.07 0.10 18 1 0.00 -0.04 0.00 0.02 0.00 -0.01 0.59 0.00 -0.26 19 1 0.00 0.11 0.03 0.09 0.19 0.07 0.06 0.16 0.00 20 1 0.00 0.11 -0.03 0.09 -0.19 0.07 0.06 -0.16 0.00 21 1 0.00 -0.01 0.00 0.02 0.00 -0.01 0.17 0.00 0.11 22 8 0.01 -0.06 -0.03 0.01 -0.01 -0.02 -0.05 0.37 0.01 23 8 -0.01 -0.06 0.03 0.01 0.01 -0.02 -0.05 -0.37 0.01 13 14 15 A A A Frequencies -- 753.7009 786.8069 834.7696 Red. masses -- 5.4738 1.2792 1.4771 Frc consts -- 1.8320 0.4666 0.6064 IR Inten -- 0.6071 21.4449 55.5338 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 0.02 -0.06 -0.06 -0.02 0.00 -0.03 -0.12 0.00 -0.01 3 6 -0.09 0.12 -0.02 0.01 0.02 0.01 -0.02 -0.01 -0.01 4 6 -0.14 -0.08 0.04 0.05 0.00 0.08 0.03 -0.01 -0.04 5 6 0.14 -0.08 -0.04 0.05 0.00 0.08 0.03 0.01 -0.04 6 6 0.09 0.12 0.02 0.01 -0.02 0.01 -0.02 0.01 -0.01 7 1 -0.27 -0.07 0.02 0.16 0.03 0.01 0.67 -0.01 0.06 8 1 0.27 -0.07 -0.02 0.16 -0.03 0.01 0.67 0.01 0.06 9 1 0.04 0.11 0.15 0.00 0.01 -0.01 0.06 -0.01 -0.01 10 1 -0.21 -0.04 0.14 0.17 0.29 -0.35 0.00 -0.04 0.04 11 1 0.21 -0.04 -0.14 0.17 -0.29 -0.35 0.00 0.04 0.04 12 1 -0.04 0.11 -0.15 0.00 -0.01 -0.01 0.06 0.01 -0.01 13 1 0.08 -0.07 -0.05 -0.36 0.29 -0.11 0.08 -0.09 0.00 14 1 -0.08 -0.07 0.05 -0.36 -0.29 -0.11 0.08 0.09 0.00 15 6 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.05 0.20 0.19 -0.01 -0.01 -0.03 0.02 0.00 0.06 17 6 0.05 0.20 -0.19 -0.01 0.01 -0.03 0.02 0.00 0.06 18 1 0.00 -0.04 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 19 1 -0.04 0.16 0.21 -0.04 -0.03 -0.02 0.03 0.07 0.02 20 1 0.04 0.16 -0.21 -0.04 0.03 -0.02 0.03 -0.07 0.02 21 1 0.00 0.32 0.00 -0.01 0.00 0.01 0.01 0.00 -0.02 22 8 0.17 -0.12 -0.03 -0.01 0.01 0.01 0.01 0.00 -0.01 23 8 -0.17 -0.12 0.03 -0.01 -0.01 0.01 0.01 0.00 -0.01 16 17 18 A A A Frequencies -- 893.5615 912.3797 924.6498 Red. masses -- 2.9517 2.4832 3.2031 Frc consts -- 1.3886 1.2179 1.6135 IR Inten -- 30.9752 17.4039 12.7097 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 -0.02 0.03 0.13 0.02 0.00 -0.03 0.01 -0.09 -0.08 3 6 0.03 -0.03 0.03 -0.06 -0.10 -0.07 0.01 0.26 0.02 4 6 0.09 0.01 0.02 -0.01 -0.01 0.03 0.00 -0.06 0.03 5 6 -0.09 0.01 -0.02 -0.01 0.01 0.03 0.00 -0.06 -0.03 6 6 -0.03 -0.03 -0.03 -0.06 0.10 -0.07 -0.01 0.26 -0.02 7 1 -0.07 -0.12 -0.24 -0.13 -0.10 -0.12 0.01 -0.21 -0.03 8 1 0.07 -0.12 0.24 -0.13 0.10 -0.12 -0.01 -0.21 0.03 9 1 0.00 -0.05 0.04 -0.27 -0.09 -0.25 -0.04 0.22 0.03 10 1 0.25 -0.04 -0.22 -0.08 0.21 -0.03 0.12 -0.18 -0.08 11 1 -0.25 -0.04 0.22 -0.08 -0.21 -0.03 -0.12 -0.18 0.08 12 1 0.00 -0.05 -0.04 -0.27 0.09 -0.25 0.04 0.22 -0.03 13 1 0.13 -0.01 0.02 -0.08 0.15 -0.05 0.08 -0.16 0.02 14 1 -0.13 -0.01 -0.02 -0.08 -0.15 -0.05 -0.08 -0.16 -0.02 15 6 0.00 -0.11 0.00 0.02 0.00 0.01 0.00 -0.01 0.00 16 6 0.03 0.03 0.21 0.01 0.13 0.15 -0.01 -0.10 -0.02 17 6 -0.03 0.03 -0.21 0.01 -0.13 0.15 0.01 -0.10 0.02 18 1 0.00 0.03 0.00 0.01 0.00 0.00 0.00 0.05 0.00 19 1 0.06 -0.24 0.29 0.11 0.39 0.00 -0.01 -0.41 0.11 20 1 -0.06 -0.24 -0.29 0.11 -0.39 0.00 0.01 -0.41 -0.11 21 1 0.00 -0.32 0.00 0.05 0.00 -0.07 0.00 -0.28 0.00 22 8 -0.02 0.05 0.02 0.06 -0.02 -0.03 -0.04 0.04 0.02 23 8 0.02 0.05 -0.02 0.06 0.02 -0.03 0.04 0.04 -0.02 19 20 21 A A A Frequencies -- 954.5260 965.7089 966.0739 Red. masses -- 1.5863 2.2619 1.8347 Frc consts -- 0.8516 1.2428 1.0089 IR Inten -- 5.6020 0.9856 0.4266 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 -0.10 0.01 0.08 2 6 0.12 0.00 0.07 0.00 0.00 0.02 0.10 0.01 -0.08 3 6 0.00 0.02 -0.01 -0.06 0.08 0.04 0.03 -0.04 0.02 4 6 -0.03 0.00 -0.07 0.11 0.14 -0.06 -0.04 0.00 0.12 5 6 0.03 0.00 0.07 0.11 -0.14 -0.06 0.04 0.00 -0.12 6 6 0.00 0.02 0.01 -0.06 -0.08 0.04 -0.03 -0.04 -0.02 7 1 0.57 -0.10 -0.07 -0.06 0.09 0.09 0.33 0.19 0.24 8 1 -0.57 -0.10 0.07 -0.06 -0.09 0.09 -0.33 0.19 -0.24 9 1 -0.02 0.01 0.01 -0.54 0.06 0.13 0.01 -0.03 0.00 10 1 -0.16 -0.01 0.17 0.08 0.11 -0.04 0.11 0.04 -0.16 11 1 0.16 -0.01 -0.17 0.08 -0.11 -0.04 -0.11 0.04 0.16 12 1 0.02 0.01 -0.01 -0.54 -0.06 0.13 -0.01 -0.03 0.00 13 1 -0.26 -0.03 0.03 0.07 -0.18 -0.02 0.41 0.11 -0.08 14 1 0.26 -0.03 -0.03 0.07 0.18 -0.02 -0.41 0.11 0.08 15 6 0.00 -0.03 0.00 -0.05 0.00 -0.02 0.00 -0.07 0.00 16 6 0.00 0.00 0.02 0.03 0.06 -0.03 -0.01 0.01 0.01 17 6 0.00 0.00 -0.02 0.03 -0.06 -0.03 0.01 0.01 -0.01 18 1 0.00 0.03 0.00 0.15 0.00 -0.04 0.00 0.07 0.00 19 1 -0.02 -0.06 0.05 0.05 0.11 -0.05 -0.09 0.01 0.00 20 1 0.02 -0.06 -0.05 0.05 -0.11 -0.05 0.09 0.01 0.00 21 1 0.00 -0.06 0.00 -0.10 0.00 0.22 0.00 -0.19 0.00 22 8 0.01 0.01 0.00 -0.01 0.03 0.02 0.01 0.03 -0.01 23 8 -0.01 0.01 0.00 -0.01 -0.03 0.02 -0.01 0.03 0.01 22 23 24 A A A Frequencies -- 988.5960 1000.1228 1034.6910 Red. masses -- 1.8841 1.7099 2.0057 Frc consts -- 1.0849 1.0077 1.2651 IR Inten -- 42.0755 14.4472 3.5588 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 0.05 -0.01 0.02 0.01 0.00 0.00 -0.01 0.02 0.15 3 6 0.00 0.02 0.00 -0.04 0.01 0.01 0.02 0.11 -0.07 4 6 0.04 0.00 0.05 0.05 0.04 -0.02 0.00 -0.02 -0.01 5 6 -0.04 0.00 -0.05 0.05 -0.04 -0.02 0.00 0.02 -0.01 6 6 0.00 0.02 0.00 -0.04 -0.01 0.01 0.02 -0.11 -0.07 7 1 0.19 -0.07 -0.04 -0.05 0.03 0.02 0.00 -0.13 0.07 8 1 -0.19 -0.07 0.04 -0.05 -0.03 0.02 0.00 0.13 0.07 9 1 -0.04 0.02 -0.03 -0.08 0.01 0.10 0.13 0.10 -0.29 10 1 0.17 -0.05 -0.14 0.00 0.09 0.00 -0.01 0.03 -0.03 11 1 -0.17 -0.05 0.14 0.00 -0.09 0.00 -0.01 -0.03 -0.03 12 1 0.04 0.02 0.03 -0.08 -0.01 0.10 0.13 -0.10 -0.29 13 1 0.16 -0.02 -0.01 0.03 -0.04 -0.01 0.16 0.23 -0.08 14 1 -0.16 -0.02 0.01 0.03 0.04 -0.01 0.16 -0.23 -0.08 15 6 0.00 0.18 0.00 0.16 0.00 0.10 -0.01 0.00 0.04 16 6 0.07 -0.01 0.03 -0.05 -0.05 0.02 0.00 0.02 -0.04 17 6 -0.07 -0.01 -0.03 -0.05 0.05 0.02 0.00 -0.02 -0.04 18 1 0.00 -0.23 0.00 -0.53 0.00 0.18 -0.10 0.00 0.04 19 1 0.35 0.05 0.01 -0.04 -0.02 0.01 -0.14 0.40 -0.22 20 1 -0.35 0.05 -0.01 -0.04 0.02 0.01 -0.14 -0.40 -0.22 21 1 0.00 0.61 0.00 0.30 0.00 -0.68 0.01 0.00 -0.06 22 8 -0.03 -0.08 0.01 -0.01 -0.01 -0.04 -0.01 0.02 -0.01 23 8 0.03 -0.08 -0.01 -0.01 0.01 -0.04 -0.01 -0.02 -0.01 25 26 27 A A A Frequencies -- 1049.7131 1061.8098 1067.8017 Red. masses -- 2.2903 1.6554 1.3031 Frc consts -- 1.4869 1.0996 0.8754 IR Inten -- 2.1848 3.0153 4.3746 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 0.00 0.00 -0.05 0.01 0.00 -0.01 -0.01 -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 -0.03 -0.03 0.03 0.09 -0.02 0.00 -0.04 0.01 0.01 5 6 -0.03 0.03 0.03 -0.09 -0.02 0.00 0.04 0.01 -0.01 6 6 0.06 0.02 0.04 0.09 0.01 0.00 -0.05 0.01 0.01 7 1 0.04 0.09 0.02 0.05 -0.02 -0.01 -0.02 -0.06 -0.05 8 1 0.04 -0.09 0.02 -0.05 -0.02 0.01 0.02 -0.06 0.05 9 1 -0.03 -0.02 -0.04 -0.44 0.00 -0.04 0.29 0.01 -0.06 10 1 0.16 -0.30 -0.06 0.16 -0.07 -0.10 -0.04 0.02 0.03 11 1 0.16 0.30 -0.06 -0.16 -0.07 0.10 0.04 0.02 -0.03 12 1 -0.03 0.02 -0.04 0.44 0.00 0.04 -0.29 0.01 0.06 13 1 -0.16 -0.20 0.10 -0.02 -0.18 0.06 0.04 0.10 -0.04 14 1 -0.16 0.20 0.10 0.02 -0.18 -0.06 -0.04 0.10 0.04 15 6 -0.08 0.00 0.18 0.00 -0.04 0.00 0.00 0.07 0.00 16 6 0.03 0.09 -0.06 0.06 0.02 -0.04 0.05 -0.01 0.00 17 6 0.03 -0.09 -0.06 -0.06 0.02 0.04 -0.05 -0.01 0.00 18 1 -0.36 0.00 0.18 0.00 0.45 0.00 0.00 0.68 0.00 19 1 0.28 0.25 -0.12 0.00 0.24 -0.12 0.25 0.03 -0.01 20 1 0.28 -0.25 -0.12 0.00 0.24 0.12 -0.25 0.03 0.01 21 1 0.00 0.00 -0.13 0.00 -0.19 0.00 0.00 -0.41 0.00 22 8 -0.01 0.10 -0.03 0.07 0.00 -0.01 0.03 -0.04 0.02 23 8 -0.01 -0.10 -0.03 -0.07 0.00 0.01 -0.03 -0.04 -0.02 28 29 30 A A A Frequencies -- 1081.3502 1086.3586 1108.6955 Red. masses -- 2.9473 1.5255 1.5225 Frc consts -- 2.0305 1.0607 1.1026 IR Inten -- 14.3565 14.3889 41.0532 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 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.02 -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 0.00 0.02 0.01 -0.02 0.02 -0.02 0.04 -0.04 -0.02 5 6 0.00 0.02 -0.01 -0.02 -0.02 -0.02 0.04 0.04 -0.02 6 6 -0.03 0.01 0.02 -0.02 0.02 -0.02 -0.07 0.01 0.03 7 1 -0.02 -0.12 -0.09 0.01 -0.12 -0.09 -0.08 0.22 0.12 8 1 0.02 -0.12 0.09 0.01 0.12 -0.09 -0.08 -0.22 0.12 9 1 0.29 0.01 -0.22 0.01 -0.02 0.19 0.30 -0.02 0.30 10 1 0.03 0.01 -0.02 -0.24 0.32 0.11 -0.08 0.14 0.04 11 1 -0.03 0.01 0.02 -0.24 -0.32 0.11 -0.08 -0.14 0.04 12 1 -0.29 0.01 0.22 0.01 0.02 0.19 0.30 0.02 0.30 13 1 0.04 0.08 -0.03 0.20 0.29 -0.11 0.00 -0.01 0.00 14 1 -0.04 0.08 0.03 0.20 -0.29 -0.11 0.00 0.01 0.00 15 6 0.00 -0.18 0.00 -0.07 0.00 0.08 -0.07 0.00 0.02 16 6 0.19 0.01 -0.09 0.09 -0.04 -0.01 -0.05 -0.05 -0.01 17 6 -0.19 0.01 0.09 0.09 0.04 -0.01 -0.05 0.05 -0.01 18 1 0.00 -0.20 0.00 -0.15 0.00 0.08 0.06 0.00 0.00 19 1 0.06 -0.25 0.05 0.24 -0.16 0.06 0.04 0.38 -0.19 20 1 -0.06 -0.25 -0.05 0.24 0.16 0.06 0.04 -0.38 -0.19 21 1 0.00 0.57 0.00 -0.06 0.00 0.05 -0.07 0.00 0.12 22 8 0.09 0.06 -0.08 -0.02 0.06 -0.01 0.06 -0.01 -0.01 23 8 -0.09 0.06 0.08 -0.02 -0.06 -0.01 0.06 0.01 -0.01 31 32 33 A A A Frequencies -- 1115.1742 1115.5153 1144.3617 Red. masses -- 1.3561 1.3117 1.1285 Frc consts -- 0.9936 0.9617 0.8707 IR Inten -- 0.6695 0.8906 0.3390 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 0.00 -0.01 0.01 0.00 -0.02 0.03 0.00 0.02 -0.01 3 6 0.05 -0.03 -0.04 0.01 0.01 -0.05 -0.01 -0.01 0.03 4 6 -0.04 0.08 0.03 0.01 0.01 0.09 0.03 0.00 0.03 5 6 -0.04 -0.08 0.03 -0.01 0.01 -0.09 -0.03 0.00 -0.03 6 6 0.05 0.03 -0.04 -0.01 0.01 0.05 0.01 -0.01 -0.03 7 1 0.05 -0.35 -0.26 0.02 -0.16 -0.12 -0.01 0.17 0.12 8 1 0.05 0.35 -0.26 -0.02 -0.16 0.12 0.01 0.17 -0.12 9 1 0.00 -0.03 0.39 0.04 0.02 -0.37 0.11 -0.02 0.42 10 1 0.07 -0.07 -0.03 -0.12 0.41 -0.01 -0.10 0.27 0.04 11 1 0.07 0.07 -0.03 0.12 0.41 0.01 0.10 0.27 -0.04 12 1 0.00 0.03 0.39 -0.04 0.02 0.37 -0.11 -0.02 -0.42 13 1 -0.09 -0.10 0.04 0.01 -0.32 0.07 -0.12 -0.32 0.08 14 1 -0.09 0.10 0.04 -0.01 -0.32 -0.07 0.12 -0.32 -0.08 15 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 16 6 0.01 -0.04 0.00 -0.04 0.01 -0.01 0.04 0.00 -0.01 17 6 0.01 0.04 0.00 0.04 0.01 0.01 -0.04 0.00 0.01 18 1 0.02 0.00 -0.01 0.00 -0.06 0.00 0.00 0.10 0.00 19 1 -0.16 0.25 -0.13 -0.03 0.09 -0.04 0.04 -0.19 0.07 20 1 -0.16 -0.25 -0.13 0.03 0.09 0.04 -0.04 -0.19 -0.07 21 1 -0.01 0.00 0.02 0.00 -0.06 0.00 0.00 0.05 0.00 22 8 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 23 8 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 34 35 36 A A A Frequencies -- 1145.0796 1155.8429 1184.0102 Red. masses -- 4.0505 1.6938 1.4854 Frc consts -- 3.1292 1.3332 1.2269 IR Inten -- 154.7757 6.0225 2.1682 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 0.01 -0.02 -0.04 -0.02 -0.02 -0.01 0.00 0.00 0.00 3 6 -0.03 -0.04 0.02 0.12 -0.02 0.00 0.05 -0.03 -0.01 4 6 0.00 -0.10 -0.01 -0.06 0.04 0.00 -0.04 0.13 0.01 5 6 0.00 0.10 -0.01 -0.06 -0.04 0.00 -0.04 -0.13 0.01 6 6 -0.03 0.04 0.02 0.12 0.02 0.00 0.05 0.03 -0.01 7 1 -0.03 0.23 0.12 0.08 0.31 0.22 0.01 0.20 0.15 8 1 -0.03 -0.23 0.12 0.08 -0.31 0.22 0.01 -0.20 0.15 9 1 0.02 -0.05 0.29 -0.19 -0.04 0.24 0.30 0.00 -0.24 10 1 -0.07 0.03 0.03 -0.04 -0.02 0.03 -0.21 0.34 0.11 11 1 -0.07 -0.03 0.03 -0.04 0.02 0.03 -0.21 -0.34 0.11 12 1 0.02 0.05 0.29 -0.19 0.04 0.24 0.30 0.00 -0.24 13 1 0.03 0.10 -0.02 0.27 0.35 -0.10 -0.15 -0.26 0.06 14 1 0.03 -0.10 -0.02 0.27 -0.35 -0.10 -0.15 0.26 0.06 15 6 0.19 0.00 -0.12 0.01 0.00 -0.01 0.01 0.00 0.00 16 6 0.18 0.08 -0.05 -0.08 0.06 -0.01 0.02 0.02 -0.01 17 6 0.18 -0.08 -0.05 -0.08 -0.06 -0.01 0.02 -0.02 -0.01 18 1 -0.13 0.00 -0.03 0.06 0.00 -0.02 -0.03 0.00 0.00 19 1 -0.15 0.36 -0.16 -0.09 0.03 0.00 -0.08 0.03 -0.02 20 1 -0.15 -0.36 -0.16 -0.09 -0.03 0.00 -0.08 -0.03 -0.02 21 1 0.13 0.00 -0.13 0.03 0.00 -0.05 0.01 0.00 0.00 22 8 -0.18 -0.03 0.09 0.02 -0.01 -0.01 -0.01 0.01 0.00 23 8 -0.18 0.03 0.09 0.02 0.01 -0.01 -0.01 -0.01 0.00 37 38 39 A A A Frequencies -- 1194.7916 1214.0975 1216.5035 Red. masses -- 1.8903 1.6053 1.6127 Frc consts -- 1.5899 1.3941 1.4061 IR Inten -- 0.7970 9.9722 0.6732 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 -0.03 0.01 0.01 0.00 -0.01 0.01 0.01 0.01 -0.04 3 6 0.16 0.01 -0.01 -0.02 -0.03 -0.06 -0.02 0.03 0.05 4 6 -0.08 0.00 0.03 0.00 -0.02 0.01 0.01 0.01 -0.01 5 6 0.08 0.00 -0.03 0.00 0.02 0.01 -0.01 0.01 0.01 6 6 -0.16 0.01 0.01 -0.02 0.03 -0.06 0.02 0.03 -0.05 7 1 -0.04 0.00 -0.01 -0.04 0.24 0.18 0.00 -0.06 -0.03 8 1 0.04 0.00 0.01 -0.04 -0.24 0.18 0.00 -0.06 0.03 9 1 -0.51 -0.01 0.18 -0.16 -0.03 0.04 0.31 0.02 0.09 10 1 -0.08 0.02 0.05 0.05 -0.10 -0.01 -0.01 0.03 0.02 11 1 0.08 0.02 -0.05 0.05 0.10 -0.01 0.01 0.03 -0.02 12 1 0.51 -0.01 -0.18 -0.16 0.03 0.04 -0.31 0.02 -0.09 13 1 -0.07 -0.11 0.01 -0.09 -0.03 0.01 -0.06 -0.06 0.02 14 1 0.07 -0.11 -0.01 -0.09 0.03 0.01 0.06 -0.06 -0.02 15 6 0.00 -0.04 0.00 -0.06 0.00 0.05 0.00 -0.01 0.00 16 6 0.02 -0.03 0.02 0.08 -0.05 0.04 0.06 -0.10 0.08 17 6 -0.02 -0.03 -0.02 0.08 0.05 0.04 -0.06 -0.10 -0.08 18 1 0.00 -0.14 0.00 -0.05 0.00 0.03 0.00 -0.28 0.00 19 1 0.32 0.17 -0.06 -0.57 -0.08 0.02 -0.11 0.51 -0.21 20 1 -0.32 0.17 0.06 -0.57 0.08 0.02 0.11 0.51 0.21 21 1 0.00 0.00 0.00 -0.04 0.00 0.05 0.00 -0.10 0.00 22 8 0.01 0.03 -0.03 0.03 0.05 -0.04 0.01 0.03 -0.01 23 8 -0.01 0.03 0.03 0.03 -0.05 -0.04 -0.01 0.03 0.01 40 41 42 A A A Frequencies -- 1232.2302 1234.1693 1265.9064 Red. masses -- 1.6157 1.8959 1.4293 Frc consts -- 1.4454 1.7014 1.3496 IR Inten -- 3.6750 3.3160 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 0.01 0.00 0.03 0.00 0.00 -0.01 0.00 -0.05 0.02 3 6 -0.07 0.00 -0.07 -0.01 0.05 0.06 0.00 0.01 0.12 4 6 0.03 0.00 0.00 0.02 -0.05 -0.02 0.02 0.01 -0.03 5 6 -0.03 0.00 0.00 0.02 0.05 -0.02 -0.02 0.01 0.03 6 6 0.07 0.00 0.07 -0.01 -0.05 0.06 0.00 0.01 -0.12 7 1 0.02 -0.03 -0.04 0.02 -0.22 -0.17 -0.03 0.34 0.27 8 1 -0.02 -0.03 0.04 0.02 0.22 -0.17 0.03 0.34 -0.27 9 1 0.16 -0.01 0.23 0.21 0.03 0.21 -0.01 0.03 -0.39 10 1 0.04 -0.05 -0.01 -0.15 0.18 0.10 -0.08 -0.01 0.13 11 1 -0.04 -0.05 0.01 -0.15 -0.18 0.10 0.08 -0.01 -0.13 12 1 -0.16 -0.01 -0.23 0.21 -0.03 0.21 0.01 0.03 0.39 13 1 0.12 0.04 0.00 -0.03 -0.05 0.01 -0.02 -0.08 0.05 14 1 -0.12 0.04 0.00 -0.03 0.05 0.01 0.02 -0.08 -0.05 15 6 0.00 -0.03 0.00 0.00 0.00 0.03 0.00 0.01 0.00 16 6 -0.08 0.00 -0.05 -0.02 0.16 -0.01 0.00 0.01 0.02 17 6 0.08 0.00 0.05 -0.02 -0.16 -0.01 0.00 0.01 -0.02 18 1 0.00 -0.36 0.00 0.07 0.00 0.00 0.00 -0.20 0.00 19 1 0.51 0.05 -0.03 -0.42 -0.17 0.11 0.26 -0.04 0.04 20 1 -0.51 0.05 0.03 -0.42 0.17 0.11 -0.26 -0.04 -0.04 21 1 0.00 -0.31 0.00 0.04 0.00 -0.13 0.00 -0.18 0.00 22 8 0.04 0.03 -0.05 0.02 0.03 -0.03 0.02 0.01 -0.02 23 8 -0.04 0.03 0.05 0.02 -0.03 -0.03 -0.02 0.01 0.02 43 44 45 A A A Frequencies -- 1269.8309 1284.4022 1290.6302 Red. masses -- 1.6503 1.1257 1.1235 Frc consts -- 1.5679 1.0941 1.1027 IR Inten -- 9.2865 19.1321 3.6884 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.00 0.02 0.02 0.00 0.00 0.01 2 6 0.01 0.00 0.02 0.00 0.02 -0.02 0.00 0.00 0.01 3 6 -0.10 -0.01 -0.07 0.02 -0.01 0.00 0.00 0.00 -0.02 4 6 0.00 0.09 0.02 0.04 0.03 -0.02 -0.01 -0.01 0.01 5 6 0.00 -0.09 0.02 -0.04 0.03 0.02 -0.01 0.01 0.01 6 6 -0.10 0.01 -0.07 -0.02 -0.01 0.00 0.00 0.00 -0.02 7 1 -0.05 0.09 0.08 0.00 -0.10 -0.07 -0.01 0.03 0.03 8 1 -0.05 -0.09 0.08 0.00 -0.10 0.07 -0.01 -0.03 0.03 9 1 0.43 -0.01 0.14 -0.01 -0.01 0.02 -0.02 0.00 0.03 10 1 0.25 -0.30 -0.13 -0.18 -0.16 0.42 0.02 0.07 -0.09 11 1 0.25 0.30 -0.13 0.18 -0.16 -0.42 0.02 -0.07 -0.09 12 1 0.43 0.01 0.14 0.01 -0.01 -0.02 -0.02 0.00 0.03 13 1 0.09 0.17 -0.06 0.42 -0.16 0.14 0.05 -0.09 0.05 14 1 0.09 -0.17 -0.06 -0.42 -0.16 -0.14 0.05 0.09 0.05 15 6 0.01 0.00 0.00 0.00 -0.03 0.00 -0.06 0.00 0.05 16 6 0.02 0.07 0.02 -0.01 -0.01 0.01 0.02 -0.01 0.00 17 6 0.02 -0.07 0.02 0.01 -0.01 -0.01 0.02 0.01 0.00 18 1 0.02 0.00 0.00 0.00 0.14 0.00 0.70 0.00 -0.10 19 1 0.10 -0.14 0.10 0.01 0.01 0.00 0.06 0.01 -0.01 20 1 0.10 0.14 0.10 -0.01 0.01 0.00 0.06 -0.01 -0.01 21 1 0.02 0.00 -0.04 0.00 0.15 0.00 0.12 0.00 -0.65 22 8 0.00 0.01 0.00 -0.01 0.00 0.01 -0.01 -0.01 0.01 23 8 0.00 -0.01 0.00 0.01 0.00 -0.01 -0.01 0.01 0.01 46 47 48 A A A Frequencies -- 1293.2435 1293.7859 1296.1597 Red. masses -- 1.6102 1.1332 1.6100 Frc consts -- 1.5867 1.1176 1.5936 IR Inten -- 6.5102 22.8049 0.2209 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.08 0.00 0.00 -0.01 0.01 -0.03 -0.07 2 6 0.00 -0.05 0.08 0.00 0.00 -0.01 -0.01 -0.03 0.07 3 6 -0.02 0.02 -0.04 0.00 -0.01 0.03 0.01 0.00 -0.07 4 6 -0.04 0.04 0.02 0.04 0.04 -0.02 -0.04 0.07 0.03 5 6 0.04 0.04 -0.02 0.04 -0.04 -0.02 0.04 0.07 -0.03 6 6 0.02 0.02 0.04 0.00 0.01 0.03 -0.01 0.00 0.07 7 1 -0.01 0.26 0.17 0.01 -0.03 -0.03 -0.01 0.14 0.08 8 1 0.01 0.26 -0.17 0.01 0.03 -0.03 0.01 0.14 -0.08 9 1 0.14 0.02 0.00 0.00 0.00 -0.08 0.04 -0.01 0.04 10 1 0.12 -0.19 -0.07 -0.12 -0.26 0.39 0.13 -0.34 0.05 11 1 -0.12 -0.19 0.07 -0.12 0.26 0.39 -0.13 -0.34 -0.05 12 1 -0.14 0.02 0.00 0.00 0.00 -0.08 -0.04 -0.01 -0.04 13 1 -0.07 -0.14 0.04 -0.34 0.28 -0.17 0.05 -0.28 0.11 14 1 0.07 -0.14 -0.04 -0.34 -0.28 -0.17 -0.05 -0.28 -0.11 15 6 0.00 -0.10 0.00 -0.02 0.00 0.01 0.00 0.09 0.00 16 6 -0.06 -0.04 0.02 0.01 -0.01 -0.01 0.06 0.02 -0.02 17 6 0.06 -0.04 -0.02 0.01 0.01 -0.01 -0.06 0.02 0.02 18 1 0.00 0.47 0.00 0.17 0.00 -0.03 0.00 -0.35 0.00 19 1 0.07 0.15 -0.07 -0.03 0.05 -0.03 -0.29 -0.04 0.01 20 1 -0.07 0.15 0.07 -0.03 -0.05 -0.03 0.29 -0.04 -0.01 21 1 0.00 0.52 0.00 0.03 0.00 -0.16 0.00 -0.39 0.00 22 8 -0.04 0.02 0.01 0.00 0.00 0.00 0.02 -0.02 0.00 23 8 0.04 0.02 -0.01 0.00 0.00 0.00 -0.02 -0.02 0.00 49 50 51 A A A Frequencies -- 1311.8947 1332.3223 1746.4889 Red. masses -- 1.7608 1.7871 8.3642 Frc consts -- 1.7855 1.8690 15.0316 IR Inten -- 19.8539 16.7500 0.0079 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 0.01 0.00 -0.06 0.01 0.05 -0.10 0.00 -0.57 0.05 3 6 -0.03 -0.05 0.14 -0.02 -0.06 0.08 0.00 0.04 0.00 4 6 -0.03 0.06 -0.01 -0.07 0.07 0.02 0.00 -0.01 0.00 5 6 -0.03 -0.06 -0.01 0.07 0.07 -0.02 0.00 0.01 0.00 6 6 -0.03 0.05 0.14 0.02 -0.06 -0.08 0.00 -0.04 0.00 7 1 0.00 -0.11 -0.13 0.02 -0.26 -0.15 0.03 0.15 -0.29 8 1 0.00 0.11 -0.13 -0.02 -0.26 0.15 0.03 -0.15 -0.29 9 1 0.08 -0.02 -0.31 0.08 -0.03 -0.11 0.02 -0.01 -0.24 10 1 0.13 -0.04 -0.18 0.18 -0.28 -0.10 0.00 0.01 0.00 11 1 0.13 0.04 -0.18 -0.18 -0.28 0.10 0.00 -0.01 0.00 12 1 0.08 0.02 -0.31 -0.08 -0.03 0.11 0.02 0.01 -0.24 13 1 0.39 0.16 -0.03 -0.27 -0.33 0.09 -0.01 -0.01 0.00 14 1 0.39 -0.16 -0.03 0.27 -0.33 -0.09 -0.01 0.01 0.00 15 6 -0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 0.03 -0.04 -0.01 -0.04 0.02 0.00 0.00 0.01 0.00 17 6 0.03 0.04 -0.01 0.04 0.02 0.00 0.00 -0.01 0.00 18 1 0.07 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 19 1 -0.27 0.12 -0.08 0.18 -0.08 0.04 0.01 -0.01 0.01 20 1 -0.27 -0.12 -0.08 -0.18 -0.08 -0.04 0.01 0.01 0.01 21 1 0.00 0.00 -0.06 0.00 0.03 0.00 0.00 0.00 0.00 22 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2660.4296 2666.9680 2689.0309 Red. masses -- 1.0896 1.0812 1.0921 Frc consts -- 4.5436 4.5312 4.6528 IR Inten -- 22.4717 0.1413 66.8169 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 0.02 0.00 0.05 -0.03 0.00 -0.06 5 6 0.00 0.00 0.00 -0.02 0.00 -0.05 -0.03 0.00 -0.06 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.40 -0.18 -0.24 0.39 0.18 0.23 11 1 0.00 0.00 0.00 0.40 -0.18 0.24 0.39 -0.18 0.23 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.00 0.00 0.00 -0.07 0.18 0.46 -0.07 0.19 0.46 14 1 0.00 0.00 0.00 0.07 0.18 -0.46 -0.07 -0.19 0.46 15 6 -0.05 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.13 0.00 0.86 0.00 0.00 0.00 0.00 0.00 -0.01 19 1 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 -0.03 -0.06 20 1 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 0.03 -0.06 21 1 0.48 0.00 0.08 0.00 0.00 0.00 0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 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 -- 2695.8403 2702.4993 2705.3130 Red. masses -- 1.0673 1.0614 1.0496 Frc consts -- 4.5703 4.5673 4.5258 IR Inten -- 17.4338 69.8588 41.3176 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 10 1 -0.02 -0.01 -0.01 -0.04 -0.02 -0.02 0.02 0.01 0.01 11 1 0.02 -0.01 0.01 -0.04 0.02 -0.02 0.02 -0.01 0.01 12 1 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 -0.07 0.00 13 1 0.00 0.01 0.01 0.01 -0.01 -0.03 0.00 0.00 0.01 14 1 0.00 0.01 -0.01 0.01 0.01 -0.03 0.00 0.00 0.01 15 6 0.00 0.00 0.00 -0.02 0.00 0.01 -0.05 0.00 0.02 16 6 0.00 -0.03 -0.04 0.00 0.02 0.04 0.00 -0.01 -0.02 17 6 0.00 -0.03 0.04 0.00 -0.02 0.04 0.00 0.01 -0.02 18 1 0.00 0.00 0.00 -0.05 0.00 -0.24 -0.09 0.00 -0.43 19 1 -0.02 0.28 0.64 0.02 -0.25 -0.57 -0.01 0.13 0.28 20 1 0.02 0.28 -0.64 0.02 0.25 -0.57 -0.01 -0.13 0.28 21 1 0.00 0.00 0.00 0.38 0.00 0.09 0.75 0.00 0.18 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 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 -- 2717.6843 2719.1385 2748.3623 Red. masses -- 1.0675 1.0683 1.0519 Frc consts -- 4.6453 4.6536 4.6815 IR Inten -- 97.8241 1.2245 27.2636 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 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 0.00 0.00 0.00 0.00 -0.03 -0.03 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 -0.01 6 6 0.00 -0.05 0.00 0.00 0.05 0.00 0.01 0.00 0.00 7 1 0.00 -0.02 0.03 0.00 0.04 -0.05 0.00 0.00 0.00 8 1 0.00 -0.02 -0.03 0.00 -0.04 -0.05 0.00 0.00 0.00 9 1 -0.01 0.70 0.03 -0.01 0.69 0.03 0.00 0.04 0.00 10 1 -0.02 -0.01 -0.01 -0.03 -0.02 -0.02 0.39 0.17 0.27 11 1 0.02 -0.01 0.01 -0.03 0.02 -0.02 -0.39 0.17 -0.27 12 1 0.01 0.70 -0.03 -0.01 -0.69 0.03 0.00 0.04 0.00 13 1 0.00 -0.01 -0.03 0.00 0.02 0.05 -0.05 0.17 0.47 14 1 0.00 -0.01 0.03 0.00 -0.02 0.05 0.05 0.17 -0.47 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 19 1 0.00 0.02 0.04 0.00 -0.04 -0.09 0.00 0.00 0.01 20 1 0.00 0.02 -0.04 0.00 0.04 -0.09 0.00 0.00 -0.01 21 1 0.00 0.00 0.00 -0.04 0.00 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2748.9973 2766.1180 2778.7383 Red. masses -- 1.0451 1.0715 1.0846 Frc consts -- 4.6532 4.8304 4.9344 IR Inten -- 56.0034 93.8094 73.7029 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 0.04 0.04 0.00 -0.04 -0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 1 0.00 -0.02 0.03 -0.05 -0.42 0.56 -0.05 -0.42 0.56 8 1 0.00 0.02 0.03 0.05 -0.42 -0.56 -0.05 0.42 0.56 9 1 0.00 -0.06 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 10 1 -0.39 -0.17 -0.27 0.00 0.00 0.00 0.02 0.01 0.01 11 1 -0.39 0.17 -0.27 0.00 0.00 0.00 0.02 -0.01 0.01 12 1 0.00 0.06 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 13 1 -0.05 0.17 0.46 0.00 0.00 0.00 0.00 -0.01 -0.02 14 1 -0.05 -0.17 0.46 0.00 0.00 0.00 0.00 0.01 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 20 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 21 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 890.292671544.032991700.27840 X 0.99970 0.00000 -0.02435 Y 0.00000 1.00000 0.00000 Z 0.02435 0.00000 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) 0.09729 0.05610 0.05094 Rotational constants (GHZ): 2.02713 1.16885 1.06144 Zero-point vibrational energy 485003.9 (Joules/Mol) 115.91872 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 145.70 265.63 321.80 343.43 456.87 (Kelvin) 507.01 540.68 657.82 759.08 847.66 894.42 992.56 1084.41 1132.04 1201.05 1285.63 1312.71 1330.36 1373.35 1389.44 1389.96 1422.37 1438.95 1488.69 1510.30 1527.71 1536.33 1555.82 1563.03 1595.16 1604.48 1604.98 1646.48 1647.51 1663.00 1703.52 1719.04 1746.81 1750.28 1772.90 1775.69 1821.35 1827.00 1847.97 1856.93 1860.69 1861.47 1864.88 1887.52 1916.91 2512.80 3827.76 3837.17 3868.91 3878.71 3888.29 3892.34 3910.14 3912.23 3954.28 3955.19 3979.82 3997.98 Zero-point correction= 0.184728 (Hartree/Particle) Thermal correction to Energy= 0.193001 Thermal correction to Enthalpy= 0.193945 Thermal correction to Gibbs Free Energy= 0.151854 Sum of electronic and zero-point Energies= 0.070671 Sum of electronic and thermal Energies= 0.078944 Sum of electronic and thermal Enthalpies= 0.079888 Sum of electronic and thermal Free Energies= 0.037797 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.110 34.994 88.589 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.237 Vibrational 119.332 29.032 18.384 Vibration 1 0.604 1.948 3.430 Vibration 2 0.631 1.861 2.281 Vibration 3 0.649 1.805 1.929 Vibration 4 0.657 1.781 1.813 Vibration 5 0.704 1.640 1.323 Vibration 6 0.729 1.570 1.155 Vibration 7 0.747 1.522 1.056 Vibration 8 0.815 1.345 0.774 Vibration 9 0.883 1.189 0.593 Vibration 10 0.946 1.055 0.469 Q Log10(Q) Ln(Q) Total Bot 0.142021D-69 -69.847646 -160.830149 Total V=0 0.132209D+16 15.121262 34.817993 Vib (Bot) 0.352025D-83 -83.453427 -192.158616 Vib (Bot) 1 0.202607D+01 0.306655 0.706100 Vib (Bot) 2 0.108614D+01 0.035888 0.082634 Vib (Bot) 3 0.883006D+00 -0.054036 -0.124423 Vib (Bot) 4 0.821958D+00 -0.085151 -0.196066 Vib (Bot) 5 0.592860D+00 -0.227048 -0.522797 Vib (Bot) 6 0.522749D+00 -0.281707 -0.648655 Vib (Bot) 7 0.482538D+00 -0.316468 -0.728695 Vib (Bot) 8 0.372871D+00 -0.428441 -0.986522 Vib (Bot) 9 0.303815D+00 -0.517391 -1.191338 Vib (Bot) 10 0.256273D+00 -0.591297 -1.361512 Vib (V=0) 0.327704D+02 1.515482 3.489526 Vib (V=0) 1 0.258686D+01 0.412773 0.950444 Vib (V=0) 2 0.169570D+01 0.229350 0.528098 Vib (V=0) 3 0.151474D+01 0.180338 0.415245 Vib (V=0) 4 0.146209D+01 0.164974 0.379866 Vib (V=0) 5 0.127555D+01 0.105699 0.243380 Vib (V=0) 6 0.122337D+01 0.087558 0.201610 Vib (V=0) 7 0.119487D+01 0.077320 0.178037 Vib (V=0) 8 0.112373D+01 0.050660 0.116649 Vib (V=0) 9 0.108507D+01 0.035457 0.081642 Vib (V=0) 10 0.106185D+01 0.026063 0.060013 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547269D+06 5.738201 13.212696 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006982 -0.000126417 -0.000035800 2 6 -0.000006617 0.000126468 -0.000035556 3 6 0.000044159 0.000006649 0.000025877 4 6 -0.000103933 0.000072452 0.000066739 5 6 -0.000104232 -0.000072397 0.000066787 6 6 0.000044005 -0.000006597 0.000025702 7 1 -0.000006399 0.000001325 0.000028473 8 1 -0.000006504 -0.000001238 0.000028486 9 1 0.000021813 0.000030041 -0.000011860 10 1 0.000013338 0.000013619 -0.000005600 11 1 0.000013316 -0.000013581 -0.000005573 12 1 0.000021575 -0.000029894 -0.000012078 13 1 0.000036644 -0.000032529 -0.000079301 14 1 0.000036590 0.000032558 -0.000079260 15 6 0.000021020 -0.000000067 0.000071640 16 6 -0.000152743 0.000106288 0.000056963 17 6 -0.000152411 -0.000106515 0.000056982 18 1 -0.000023926 0.000000028 -0.000023890 19 1 0.000033185 -0.000053582 0.000013623 20 1 0.000033067 0.000053466 0.000013570 21 1 0.000001644 0.000000008 0.000013532 22 8 0.000121549 0.000003026 -0.000089748 23 8 0.000121841 -0.000003112 -0.000089707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152743 RMS 0.000059040 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000131049 RMS 0.000026495 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 0.00424 0.00584 0.01009 0.01394 Eigenvalues --- 0.01803 0.02046 0.02281 0.02393 0.03022 Eigenvalues --- 0.03059 0.03172 0.03240 0.03742 0.03916 Eigenvalues --- 0.03940 0.04089 0.04773 0.04968 0.05626 Eigenvalues --- 0.05806 0.06162 0.06203 0.06533 0.07040 Eigenvalues --- 0.07176 0.07189 0.07641 0.07918 0.08494 Eigenvalues --- 0.09003 0.09541 0.09740 0.09754 0.10037 Eigenvalues --- 0.14217 0.16118 0.18070 0.22182 0.23155 Eigenvalues --- 0.23585 0.24653 0.25107 0.25212 0.25395 Eigenvalues --- 0.25399 0.25542 0.25605 0.25893 0.26699 Eigenvalues --- 0.27425 0.28018 0.29413 0.30034 0.30075 Eigenvalues --- 0.30578 0.31548 0.33287 0.33951 0.34231 Eigenvalues --- 0.42119 0.46262 0.64240 Angle between quadratic step and forces= 59.61 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031879 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53460 0.00012 0.00000 0.00022 0.00022 2.53482 R2 2.86189 -0.00001 0.00000 -0.00013 -0.00013 2.86175 R3 2.03739 0.00002 0.00000 0.00008 0.00008 2.03747 R4 2.86189 -0.00001 0.00000 -0.00013 -0.00013 2.86175 R5 2.03739 0.00002 0.00000 0.00008 0.00008 2.03747 R6 2.93775 -0.00004 0.00000 -0.00023 -0.00023 2.93752 R7 2.09209 0.00003 0.00000 0.00009 0.00009 2.09219 R8 2.93503 0.00001 0.00000 0.00026 0.00026 2.93529 R9 2.92226 0.00011 0.00000 0.00029 0.00029 2.92255 R10 2.08707 0.00001 0.00000 0.00005 0.00005 2.08711 R11 2.08355 0.00009 0.00000 0.00033 0.00033 2.08388 R12 2.93775 -0.00004 0.00000 -0.00024 -0.00024 2.93752 R13 2.08707 0.00001 0.00000 0.00005 0.00005 2.08711 R14 2.08355 0.00009 0.00000 0.00033 0.00033 2.08388 R15 2.09210 0.00003 0.00000 0.00009 0.00009 2.09219 R16 2.93503 0.00001 0.00000 0.00026 0.00026 2.93529 R17 2.07702 -0.00003 0.00000 -0.00016 -0.00016 2.07685 R18 2.07530 -0.00001 0.00000 -0.00004 -0.00004 2.07526 R19 2.72096 0.00002 0.00000 0.00016 0.00016 2.72112 R20 2.72096 0.00002 0.00000 0.00016 0.00016 2.72112 R21 2.94574 -0.00001 0.00000 -0.00020 -0.00020 2.94554 R22 2.09005 0.00001 0.00000 0.00010 0.00010 2.09015 R23 2.72936 -0.00013 0.00000 -0.00043 -0.00043 2.72893 R24 2.09005 0.00001 0.00000 0.00010 0.00010 2.09015 R25 2.72936 -0.00013 0.00000 -0.00043 -0.00043 2.72893 A1 2.00104 -0.00001 0.00000 0.00004 0.00004 2.00108 A2 2.20533 -0.00002 0.00000 -0.00028 -0.00028 2.20505 A3 2.07682 0.00002 0.00000 0.00024 0.00024 2.07706 A4 2.00104 -0.00001 0.00000 0.00004 0.00004 2.00108 A5 2.20533 -0.00002 0.00000 -0.00028 -0.00028 2.20505 A6 2.07682 0.00002 0.00000 0.00024 0.00024 2.07706 A7 1.87208 0.00002 0.00000 0.00022 0.00022 1.87230 A8 1.95840 0.00000 0.00000 0.00020 0.00020 1.95860 A9 1.90147 -0.00001 0.00000 -0.00010 -0.00010 1.90137 A10 1.94985 -0.00001 0.00000 -0.00017 -0.00017 1.94969 A11 1.85069 -0.00003 0.00000 -0.00029 -0.00029 1.85041 A12 1.92714 0.00002 0.00000 0.00010 0.00010 1.92724 A13 1.91808 0.00000 0.00000 0.00003 0.00003 1.91811 A14 1.90645 0.00000 0.00000 0.00010 0.00010 1.90655 A15 1.92574 0.00001 0.00000 0.00030 0.00030 1.92603 A16 1.92457 0.00000 0.00000 -0.00002 -0.00002 1.92455 A17 1.93441 -0.00001 0.00000 -0.00008 -0.00008 1.93433 A18 1.85356 -0.00001 0.00000 -0.00034 -0.00034 1.85323 A19 1.91808 0.00000 0.00000 0.00003 0.00003 1.91811 A20 1.92457 0.00000 0.00000 -0.00003 -0.00003 1.92455 A21 1.93441 -0.00001 0.00000 -0.00008 -0.00008 1.93433 A22 1.90645 0.00000 0.00000 0.00010 0.00010 1.90655 A23 1.92574 0.00001 0.00000 0.00030 0.00030 1.92603 A24 1.85356 -0.00001 0.00000 -0.00034 -0.00034 1.85323 A25 1.87209 0.00002 0.00000 0.00021 0.00021 1.87230 A26 1.95840 0.00000 0.00000 0.00020 0.00020 1.95860 A27 1.90147 -0.00001 0.00000 -0.00009 -0.00009 1.90137 A28 1.94985 -0.00001 0.00000 -0.00017 -0.00017 1.94969 A29 1.85069 -0.00003 0.00000 -0.00028 -0.00028 1.85041 A30 1.92714 0.00002 0.00000 0.00010 0.00010 1.92724 A31 2.02520 -0.00002 0.00000 -0.00016 -0.00016 2.02505 A32 1.91516 0.00001 0.00000 0.00021 0.00021 1.91536 A33 1.91516 0.00001 0.00000 0.00021 0.00021 1.91536 A34 1.87264 0.00000 0.00000 0.00001 0.00001 1.87265 A35 1.87264 0.00000 0.00000 0.00001 0.00001 1.87265 A36 1.85510 -0.00002 0.00000 -0.00031 -0.00031 1.85478 A37 1.91416 0.00002 0.00000 0.00006 0.00006 1.91422 A38 1.95636 -0.00004 0.00000 -0.00081 -0.00081 1.95555 A39 1.94896 -0.00001 0.00000 0.00020 0.00020 1.94916 A40 1.99360 0.00002 0.00000 0.00052 0.00052 1.99413 A41 1.83180 0.00001 0.00000 0.00003 0.00003 1.83183 A42 1.81331 0.00000 0.00000 0.00006 0.00006 1.81336 A43 1.91416 0.00002 0.00000 0.00006 0.00006 1.91422 A44 1.95636 -0.00004 0.00000 -0.00081 -0.00081 1.95555 A45 1.94896 -0.00001 0.00000 0.00021 0.00021 1.94916 A46 1.99360 0.00002 0.00000 0.00052 0.00052 1.99413 A47 1.83180 0.00001 0.00000 0.00003 0.00003 1.83183 A48 1.81331 0.00000 0.00000 0.00006 0.00006 1.81336 A49 1.90030 -0.00001 0.00000 -0.00015 -0.00015 1.90015 A50 1.90030 -0.00001 0.00000 -0.00015 -0.00015 1.90015 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14157 0.00000 0.00000 -0.00015 -0.00015 3.14146 D3 3.14158 0.00000 0.00000 0.00015 0.00015 -3.14146 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00660 -0.00002 0.00000 -0.00023 -0.00023 1.00636 D6 -3.12891 -0.00001 0.00000 -0.00016 -0.00016 -3.12907 D7 -0.98943 0.00001 0.00000 0.00004 0.00004 -0.98939 D8 -2.13498 -0.00001 0.00000 -0.00036 -0.00036 -2.13535 D9 0.01269 -0.00001 0.00000 -0.00029 -0.00029 0.01240 D10 2.15218 0.00001 0.00000 -0.00010 -0.00010 2.15208 D11 -1.00659 0.00002 0.00000 0.00023 0.00023 -1.00636 D12 3.12891 0.00001 0.00000 0.00016 0.00016 3.12907 D13 0.98943 -0.00001 0.00000 -0.00004 -0.00004 0.98939 D14 2.13498 0.00001 0.00000 0.00037 0.00037 2.13535 D15 -0.01270 0.00001 0.00000 0.00030 0.00030 -0.01240 D16 -2.15218 -0.00001 0.00000 0.00010 0.00010 -2.15208 D17 0.95578 -0.00001 0.00000 -0.00022 -0.00022 0.95556 D18 -1.15775 -0.00001 0.00000 -0.00027 -0.00027 -1.15802 D19 3.09408 -0.00001 0.00000 -0.00009 -0.00009 3.09398 D20 3.10873 0.00000 0.00000 0.00008 0.00008 3.10880 D21 0.99519 0.00000 0.00000 0.00002 0.00002 0.99521 D22 -1.03616 0.00001 0.00000 0.00020 0.00020 -1.03596 D23 -1.07405 0.00000 0.00000 -0.00007 -0.00007 -1.07412 D24 3.09560 0.00000 0.00000 -0.00013 -0.00013 3.09548 D25 1.06425 0.00001 0.00000 0.00005 0.00005 1.06430 D26 -0.93844 0.00000 0.00000 0.00003 0.00003 -0.93841 D27 3.11106 -0.00001 0.00000 -0.00009 -0.00009 3.11097 D28 1.08453 0.00002 0.00000 0.00023 0.00023 1.08476 D29 1.07146 0.00001 0.00000 0.00009 0.00009 1.07155 D30 -1.16223 0.00000 0.00000 -0.00003 -0.00003 -1.16226 D31 3.09443 0.00003 0.00000 0.00029 0.00029 3.09471 D32 -3.09661 -0.00001 0.00000 -0.00023 -0.00023 -3.09684 D33 0.95288 -0.00002 0.00000 -0.00035 -0.00035 0.95253 D34 -1.07365 0.00001 0.00000 -0.00003 -0.00003 -1.07368 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.10262 0.00000 0.00000 -0.00012 -0.00012 -2.10274 D37 2.13315 0.00001 0.00000 0.00035 0.00035 2.13351 D38 2.10261 0.00000 0.00000 0.00013 0.00013 2.10274 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.04742 0.00001 0.00000 0.00048 0.00048 -2.04694 D41 -2.13316 -0.00001 0.00000 -0.00034 -0.00034 -2.13351 D42 2.04741 -0.00001 0.00000 -0.00047 -0.00047 2.04694 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.95578 0.00001 0.00000 0.00021 0.00021 -0.95556 D45 -3.10872 0.00000 0.00000 -0.00008 -0.00008 -3.10880 D46 1.07405 0.00000 0.00000 0.00007 0.00007 1.07412 D47 1.15776 0.00001 0.00000 0.00027 0.00027 1.15803 D48 -0.99519 0.00000 0.00000 -0.00003 -0.00003 -0.99521 D49 -3.09560 0.00000 0.00000 0.00012 0.00012 -3.09548 D50 -3.09407 0.00001 0.00000 0.00009 0.00009 -3.09398 D51 1.03617 -0.00001 0.00000 -0.00021 -0.00021 1.03596 D52 -1.06425 -0.00001 0.00000 -0.00006 -0.00006 -1.06430 D53 0.93844 0.00000 0.00000 -0.00003 -0.00003 0.93841 D54 -3.11106 0.00001 0.00000 0.00009 0.00009 -3.11097 D55 -1.08453 -0.00002 0.00000 -0.00023 -0.00023 -1.08476 D56 -1.07146 -0.00001 0.00000 -0.00009 -0.00009 -1.07155 D57 1.16223 0.00000 0.00000 0.00003 0.00003 1.16226 D58 -3.09442 -0.00003 0.00000 -0.00029 -0.00029 -3.09471 D59 3.09662 0.00001 0.00000 0.00023 0.00023 3.09684 D60 -0.95288 0.00002 0.00000 0.00035 0.00035 -0.95253 D61 1.07365 -0.00001 0.00000 0.00003 0.00003 1.07368 D62 1.64431 0.00000 0.00000 -0.00087 -0.00087 1.64344 D63 -2.42451 0.00000 0.00000 -0.00092 -0.00092 -2.42543 D64 -0.42538 -0.00001 0.00000 -0.00105 -0.00105 -0.42642 D65 -1.64431 0.00000 0.00000 0.00087 0.00087 -1.64344 D66 2.42451 0.00000 0.00000 0.00092 0.00092 2.42543 D67 0.42538 0.00001 0.00000 0.00105 0.00105 0.42642 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.21284 -0.00002 0.00000 -0.00063 -0.00063 2.21221 D70 -2.09594 -0.00001 0.00000 -0.00029 -0.00029 -2.09623 D71 -2.21284 0.00002 0.00000 0.00063 0.00063 -2.21221 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 1.97440 0.00002 0.00000 0.00034 0.00034 1.97474 D74 2.09594 0.00001 0.00000 0.00029 0.00029 2.09623 D75 -1.97440 -0.00002 0.00000 -0.00034 -0.00034 -1.97474 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.81358 0.00001 0.00000 -0.00047 -0.00047 1.81311 D78 -0.25908 -0.00001 0.00000 -0.00067 -0.00067 -0.25975 D79 -2.35762 -0.00004 0.00000 -0.00130 -0.00130 -2.35892 D80 -1.81358 -0.00001 0.00000 0.00047 0.00047 -1.81311 D81 0.25908 0.00001 0.00000 0.00067 0.00067 0.25975 D82 2.35762 0.00004 0.00000 0.00130 0.00130 2.35892 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001302 0.001800 YES RMS Displacement 0.000319 0.001200 YES Predicted change in Energy=-3.591488D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3413 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.5144 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0781 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5144 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0781 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5546 -DE/DX = 0.0 ! ! R7 R(3,9) 1.1071 -DE/DX = 0.0 ! ! R8 R(3,17) 1.5532 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5464 -DE/DX = 0.0001 ! ! R10 R(4,10) 1.1044 -DE/DX = 0.0 ! ! R11 R(4,14) 1.1026 -DE/DX = 0.0001 ! ! R12 R(5,6) 1.5546 -DE/DX = 0.0 ! ! R13 R(5,11) 1.1044 -DE/DX = 0.0 ! ! R14 R(5,13) 1.1026 -DE/DX = 0.0001 ! ! R15 R(6,12) 1.1071 -DE/DX = 0.0 ! ! R16 R(6,16) 1.5532 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0991 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0982 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4399 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4399 -DE/DX = 0.0 ! ! R21 R(16,17) 1.5588 -DE/DX = 0.0 ! ! R22 R(16,19) 1.106 -DE/DX = 0.0 ! ! R23 R(16,23) 1.4443 -DE/DX = -0.0001 ! ! R24 R(17,20) 1.106 -DE/DX = 0.0 ! ! R25 R(17,22) 1.4443 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 114.6511 -DE/DX = 0.0 ! ! A2 A(2,1,7) 126.3559 -DE/DX = 0.0 ! ! A3 A(6,1,7) 118.9929 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.6511 -DE/DX = 0.0 ! ! A5 A(1,2,8) 126.3559 -DE/DX = 0.0 ! ! A6 A(3,2,8) 118.993 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.2626 -DE/DX = 0.0 ! ! A8 A(2,3,9) 112.208 -DE/DX = 0.0 ! ! A9 A(2,3,17) 108.946 -DE/DX = 0.0 ! ! A10 A(4,3,9) 111.7184 -DE/DX = 0.0 ! ! A11 A(4,3,17) 106.037 -DE/DX = 0.0 ! ! A12 A(9,3,17) 110.4167 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.8977 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.2317 -DE/DX = 0.0 ! ! A15 A(3,4,14) 110.3365 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.2699 -DE/DX = 0.0 ! ! A17 A(5,4,14) 110.8333 -DE/DX = 0.0 ! ! A18 A(10,4,14) 106.2013 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.8977 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.27 -DE/DX = 0.0 ! ! A21 A(4,5,13) 110.8333 -DE/DX = 0.0 ! ! A22 A(6,5,11) 109.2317 -DE/DX = 0.0 ! ! A23 A(6,5,13) 110.3365 -DE/DX = 0.0 ! ! A24 A(11,5,13) 106.2013 -DE/DX = 0.0 ! ! A25 A(1,6,5) 107.2626 -DE/DX = 0.0 ! ! A26 A(1,6,12) 112.208 -DE/DX = 0.0 ! ! A27 A(1,6,16) 108.946 -DE/DX = 0.0 ! ! A28 A(5,6,12) 111.7183 -DE/DX = 0.0 ! ! A29 A(5,6,16) 106.0369 -DE/DX = 0.0 ! ! A30 A(12,6,16) 110.4169 -DE/DX = 0.0 ! ! A31 A(18,15,21) 116.0357 -DE/DX = 0.0 ! ! A32 A(18,15,22) 109.7304 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.7303 -DE/DX = 0.0 ! ! A34 A(21,15,22) 107.2942 -DE/DX = 0.0 ! ! A35 A(21,15,23) 107.2942 -DE/DX = 0.0 ! ! A36 A(22,15,23) 106.2893 -DE/DX = 0.0 ! ! A37 A(6,16,17) 109.6734 -DE/DX = 0.0 ! ! A38 A(6,16,19) 112.0914 -DE/DX = 0.0 ! ! A39 A(6,16,23) 111.667 -DE/DX = 0.0 ! ! A40 A(17,16,19) 114.225 -DE/DX = 0.0 ! ! A41 A(17,16,23) 104.9543 -DE/DX = 0.0 ! ! A42 A(19,16,23) 103.8948 -DE/DX = 0.0 ! ! A43 A(3,17,16) 109.6733 -DE/DX = 0.0 ! ! A44 A(3,17,20) 112.0914 -DE/DX = 0.0 ! ! A45 A(3,17,22) 111.6669 -DE/DX = 0.0 ! ! A46 A(16,17,20) 114.2251 -DE/DX = 0.0 ! ! A47 A(16,17,22) 104.9544 -DE/DX = 0.0 ! ! A48 A(20,17,22) 103.8949 -DE/DX = 0.0 ! ! A49 A(15,22,17) 108.879 -DE/DX = 0.0 ! ! A50 A(15,23,16) 108.879 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0001 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 180.001 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -180.001 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 57.6737 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.2734 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) -56.6901 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -122.3255 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) 0.7274 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) 123.3107 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -57.6736 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 179.2735 -DE/DX = 0.0 ! ! D13 D(1,2,3,17) 56.6903 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 122.3254 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -0.7276 -DE/DX = 0.0 ! ! D16 D(8,2,3,17) -123.3108 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 54.7623 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) -66.3344 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) 177.2777 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) 178.117 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) 57.0203 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) -59.3677 -DE/DX = 0.0 ! ! D23 D(17,3,4,5) -61.5384 -DE/DX = 0.0 ! ! D24 D(17,3,4,10) 177.365 -DE/DX = 0.0 ! ! D25 D(17,3,4,14) 60.977 -DE/DX = 0.0 ! ! D26 D(2,3,17,16) -53.7684 -DE/DX = 0.0 ! ! D27 D(2,3,17,20) 178.2506 -DE/DX = 0.0 ! ! D28 D(2,3,17,22) 62.139 -DE/DX = 0.0 ! ! D29 D(4,3,17,16) 61.3901 -DE/DX = 0.0 ! ! D30 D(4,3,17,20) -66.5909 -DE/DX = 0.0 ! ! D31 D(4,3,17,22) 177.2976 -DE/DX = 0.0 ! ! D32 D(9,3,17,16) -177.4229 -DE/DX = 0.0 ! ! D33 D(9,3,17,20) 54.5961 -DE/DX = 0.0 ! ! D34 D(9,3,17,22) -61.5155 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -0.0002 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) -120.4712 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) 122.2207 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) 120.4707 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) -0.0002 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) -117.3083 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) -122.2212 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) 117.3078 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) -0.0003 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -54.7621 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) -178.1166 -DE/DX = 0.0 ! ! D46 D(4,5,6,16) 61.5386 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) 66.3346 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) -57.0199 -DE/DX = 0.0 ! ! D49 D(11,5,6,16) -177.3647 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) -177.2774 -DE/DX = 0.0 ! ! D51 D(13,5,6,12) 59.368 -DE/DX = 0.0 ! ! D52 D(13,5,6,16) -60.9768 -DE/DX = 0.0 ! ! D53 D(1,6,16,17) 53.7686 -DE/DX = 0.0 ! ! D54 D(1,6,16,19) -178.2505 -DE/DX = 0.0 ! ! D55 D(1,6,16,23) -62.1389 -DE/DX = 0.0 ! ! D56 D(5,6,16,17) -61.39 -DE/DX = 0.0 ! ! D57 D(5,6,16,19) 66.591 -DE/DX = 0.0 ! ! D58 D(5,6,16,23) -177.2975 -DE/DX = 0.0 ! ! D59 D(12,6,16,17) 177.4231 -DE/DX = 0.0 ! ! D60 D(12,6,16,19) -54.596 -DE/DX = 0.0 ! ! D61 D(12,6,16,23) 61.5156 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 94.2121 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -138.9142 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) -24.3722 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -94.2121 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 138.9142 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) 24.3723 -DE/DX = 0.0 ! ! D68 D(6,16,17,3) -0.0001 -DE/DX = 0.0 ! ! D69 D(6,16,17,20) 126.7863 -DE/DX = 0.0 ! ! D70 D(6,16,17,22) -120.0886 -DE/DX = 0.0 ! ! D71 D(19,16,17,3) -126.7866 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) -0.0001 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) 113.1249 -DE/DX = 0.0 ! ! D74 D(23,16,17,3) 120.0885 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) -113.1251 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) 0.0 -DE/DX = 0.0 ! ! D77 D(6,16,23,15) 103.9107 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) -14.8442 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) -135.0814 -DE/DX = 0.0 ! ! D80 D(3,17,22,15) -103.9106 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) 14.8442 -DE/DX = 0.0 ! ! D82 D(20,17,22,15) 135.0816 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-264|Freq|RPM6|ZDO|C9H12O2|PTH115|07-Feb-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-3.0910081561,0.6655728432,-0.0257105405|C,-3 .0911546208,2.0068270314,-0.0253948292|C,-2.9680709364,2.6388261243,-1 .396150032|C,-1.6514233101,2.1100245256,-2.0314186602|C,-1.6512569419, 0.5636319488,-2.0317856899|C,-2.9677893055,0.0342468576,-1.3967636568| H,-3.1686109904,0.0262396064,0.8389378052|H,-3.1688947393,2.6457353449 ,0.8395550837|H,-2.9853553988,3.7448212066,-1.3500838204|H,-0.79029255 85,2.4926025702,-1.4553520449|H,-0.7900418533,0.1809650504,-1.45590440 51|H,-2.984832795,-1.0717736725,-1.3512173443|H,-1.5351438312,0.171758 4272,-3.0558015498|H,-1.5353897902,2.5024091425,-3.0552478492|C,-6.017 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File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 09:26:28 2018.