Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3564. 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 04-Mar-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone Preopt TS PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity gfprint integral=grid=ul trafine pop=full ---------------------------------------------------------------------- 1/14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.87829 -0.5607 1.66288 C 1.22351 -1.29456 0.47381 C 0.97743 1.40325 0.29086 C 0.87827 0.77805 1.6629 H 0.81261 -1.1691 2.56084 H 0.81258 1.38643 2.56088 C -0.43092 -0.85595 -0.9254 H -0.50163 -1.47658 -1.82726 C -0.49365 0.61072 -1.09069 H -0.75743 0.77461 -2.14288 H 0.95861 2.4965 0.32502 H 1.2047 -2.38781 0.50794 C 2.28043 0.88671 -0.3877 H 2.34074 1.27727 -1.41153 H 3.14757 1.27844 0.15244 C 2.28043 -0.66927 -0.38774 H 2.34071 -1.05979 -1.41159 H 3.14759 -1.06103 0.15235 O -1.12806 -1.32913 0.10078 O -1.6656 0.85473 -0.31769 C -1.83874 -0.21132 0.59424 H -2.90479 -0.46411 0.6444 H -1.47022 0.07045 1.59136 Add virtual bond connecting atoms C7 and C2 Dist= 4.18D+00. Add virtual bond connecting atoms C9 and C3 Dist= 4.10D+00. The following ModRedundant input section has been read: B 3 9 F B 2 7 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4393 estimate D2E/DX2 ! ! R2 R(1,4) 1.3387 estimate D2E/DX2 ! ! R3 R(1,5) 1.0866 estimate D2E/DX2 ! ! R4 R(2,7) 2.2107 Frozen ! ! R5 R(2,12) 1.0939 estimate D2E/DX2 ! ! R6 R(2,16) 1.5001 estimate D2E/DX2 ! ! R7 R(3,4) 1.511 estimate D2E/DX2 ! ! R8 R(3,9) 2.1682 Frozen ! ! R9 R(3,11) 1.0939 estimate D2E/DX2 ! ! R10 R(3,13) 1.5573 estimate D2E/DX2 ! ! R11 R(4,6) 1.0867 estimate D2E/DX2 ! ! R12 R(7,8) 1.0971 estimate D2E/DX2 ! ! R13 R(7,9) 1.4773 estimate D2E/DX2 ! ! R14 R(7,19) 1.3278 estimate D2E/DX2 ! ! R15 R(9,10) 1.0971 estimate D2E/DX2 ! ! R16 R(9,20) 1.425 estimate D2E/DX2 ! ! R17 R(13,14) 1.0974 estimate D2E/DX2 ! ! R18 R(13,15) 1.0941 estimate D2E/DX2 ! ! R19 R(13,16) 1.556 estimate D2E/DX2 ! ! R20 R(16,17) 1.0974 estimate D2E/DX2 ! ! R21 R(16,18) 1.0941 estimate D2E/DX2 ! ! R22 R(19,21) 1.4135 estimate D2E/DX2 ! ! R23 R(20,21) 1.4135 estimate D2E/DX2 ! ! R24 R(21,22) 1.0968 estimate D2E/DX2 ! ! R25 R(21,23) 1.0997 estimate D2E/DX2 ! ! A1 A(2,1,4) 120.6561 estimate D2E/DX2 ! ! A2 A(2,1,5) 114.3126 estimate D2E/DX2 ! ! A3 A(4,1,5) 124.0472 estimate D2E/DX2 ! ! A4 A(1,2,7) 104.0177 estimate D2E/DX2 ! ! A5 A(1,2,12) 118.6625 estimate D2E/DX2 ! ! A6 A(1,2,16) 115.5267 estimate D2E/DX2 ! ! A7 A(7,2,12) 101.8386 estimate D2E/DX2 ! ! A8 A(7,2,16) 94.6502 estimate D2E/DX2 ! ! A9 A(12,2,16) 116.5253 estimate D2E/DX2 ! ! A10 A(4,3,9) 112.5087 estimate D2E/DX2 ! ! A11 A(4,3,11) 112.5826 estimate D2E/DX2 ! ! A12 A(4,3,13) 108.2596 estimate D2E/DX2 ! ! A13 A(9,3,11) 111.9334 estimate D2E/DX2 ! ! A14 A(9,3,13) 99.7184 estimate D2E/DX2 ! ! A15 A(11,3,13) 111.069 estimate D2E/DX2 ! ! A16 A(1,4,3) 114.4405 estimate D2E/DX2 ! ! A17 A(1,4,6) 124.0471 estimate D2E/DX2 ! ! A18 A(3,4,6) 121.5123 estimate D2E/DX2 ! ! A19 A(2,7,8) 117.1481 estimate D2E/DX2 ! ! A20 A(2,7,9) 107.4318 estimate D2E/DX2 ! ! A21 A(2,7,19) 80.39 estimate D2E/DX2 ! ! A22 A(8,7,9) 117.8359 estimate D2E/DX2 ! ! A23 A(8,7,19) 113.5719 estimate D2E/DX2 ! ! A24 A(9,7,19) 114.7084 estimate D2E/DX2 ! ! A25 A(3,9,7) 105.2364 estimate D2E/DX2 ! ! A26 A(3,9,10) 136.0275 estimate D2E/DX2 ! ! A27 A(3,9,20) 98.6129 estimate D2E/DX2 ! ! A28 A(7,9,10) 105.4171 estimate D2E/DX2 ! ! A29 A(7,9,20) 98.2931 estimate D2E/DX2 ! ! A30 A(10,9,20) 107.2744 estimate D2E/DX2 ! ! A31 A(3,13,14) 109.5386 estimate D2E/DX2 ! ! A32 A(3,13,15) 109.2237 estimate D2E/DX2 ! ! A33 A(3,13,16) 109.3727 estimate D2E/DX2 ! ! A34 A(14,13,15) 106.8329 estimate D2E/DX2 ! ! A35 A(14,13,16) 110.8463 estimate D2E/DX2 ! ! A36 A(15,13,16) 110.98 estimate D2E/DX2 ! ! A37 A(2,16,13) 114.6335 estimate D2E/DX2 ! ! A38 A(2,16,17) 115.2255 estimate D2E/DX2 ! ! A39 A(2,16,18) 97.2183 estimate D2E/DX2 ! ! A40 A(13,16,17) 110.8462 estimate D2E/DX2 ! ! A41 A(13,16,18) 110.98 estimate D2E/DX2 ! ! A42 A(17,16,18) 106.8328 estimate D2E/DX2 ! ! A43 A(7,19,21) 104.5935 estimate D2E/DX2 ! ! A44 A(9,20,21) 108.7574 estimate D2E/DX2 ! ! A45 A(19,21,20) 108.035 estimate D2E/DX2 ! ! A46 A(19,21,22) 108.8076 estimate D2E/DX2 ! ! A47 A(19,21,23) 110.5275 estimate D2E/DX2 ! ! A48 A(20,21,22) 108.8075 estimate D2E/DX2 ! ! A49 A(20,21,23) 110.5276 estimate D2E/DX2 ! ! A50 A(22,21,23) 110.0783 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -67.3132 estimate D2E/DX2 ! ! D2 D(4,1,2,12) -179.4892 estimate D2E/DX2 ! ! D3 D(4,1,2,16) 34.916 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 123.5879 estimate D2E/DX2 ! ! D5 D(5,1,2,12) 11.412 estimate D2E/DX2 ! ! D6 D(5,1,2,16) -134.1829 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 12.0552 estimate D2E/DX2 ! ! D8 D(2,1,4,6) -167.9943 estimate D2E/DX2 ! ! D9 D(5,1,4,3) -179.9499 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 0.0006 estimate D2E/DX2 ! ! D11 D(1,2,7,8) -167.1199 estimate D2E/DX2 ! ! D12 D(1,2,7,9) 57.5619 estimate D2E/DX2 ! ! D13 D(1,2,7,19) -55.4669 estimate D2E/DX2 ! ! D14 D(12,2,7,8) -43.2404 estimate D2E/DX2 ! ! D15 D(12,2,7,9) -178.5587 estimate D2E/DX2 ! ! D16 D(12,2,7,19) 68.4125 estimate D2E/DX2 ! ! D17 D(16,2,7,8) 75.1095 estimate D2E/DX2 ! ! D18 D(16,2,7,9) -60.2087 estimate D2E/DX2 ! ! D19 D(16,2,7,19) -173.2375 estimate D2E/DX2 ! ! D20 D(1,2,16,13) -32.7968 estimate D2E/DX2 ! ! D21 D(1,2,16,17) -163.2465 estimate D2E/DX2 ! ! D22 D(1,2,16,18) 84.2754 estimate D2E/DX2 ! ! D23 D(7,2,16,13) 75.1513 estimate D2E/DX2 ! ! D24 D(7,2,16,17) -55.2985 estimate D2E/DX2 ! ! D25 D(7,2,16,18) -167.7766 estimate D2E/DX2 ! ! D26 D(12,2,16,13) -179.1459 estimate D2E/DX2 ! ! D27 D(12,2,16,17) 50.4043 estimate D2E/DX2 ! ! D28 D(12,2,16,18) -62.0738 estimate D2E/DX2 ! ! D29 D(9,3,4,1) 51.4679 estimate D2E/DX2 ! ! D30 D(9,3,4,6) -128.484 estimate D2E/DX2 ! ! D31 D(11,3,4,1) 179.0757 estimate D2E/DX2 ! ! D32 D(11,3,4,6) -0.8762 estimate D2E/DX2 ! ! D33 D(13,3,4,1) -57.7485 estimate D2E/DX2 ! ! D34 D(13,3,4,6) 122.2996 estimate D2E/DX2 ! ! D35 D(4,3,9,7) -46.7967 estimate D2E/DX2 ! ! D36 D(4,3,9,10) -179.5748 estimate D2E/DX2 ! ! D37 D(4,3,9,20) 54.2993 estimate D2E/DX2 ! ! D38 D(11,3,9,7) -174.7473 estimate D2E/DX2 ! ! D39 D(11,3,9,10) 52.4746 estimate D2E/DX2 ! ! D40 D(11,3,9,20) -73.6513 estimate D2E/DX2 ! ! D41 D(13,3,9,7) 67.7269 estimate D2E/DX2 ! ! D42 D(13,3,9,10) -65.0512 estimate D2E/DX2 ! ! D43 D(13,3,9,20) 168.8228 estimate D2E/DX2 ! ! D44 D(4,3,13,14) 176.3731 estimate D2E/DX2 ! ! D45 D(4,3,13,15) -66.9367 estimate D2E/DX2 ! ! D46 D(4,3,13,16) 54.7014 estimate D2E/DX2 ! ! D47 D(9,3,13,14) 58.6306 estimate D2E/DX2 ! ! D48 D(9,3,13,15) 175.3208 estimate D2E/DX2 ! ! D49 D(9,3,13,16) -63.041 estimate D2E/DX2 ! ! D50 D(11,3,13,14) -59.5398 estimate D2E/DX2 ! ! D51 D(11,3,13,15) 57.1504 estimate D2E/DX2 ! ! D52 D(11,3,13,16) 178.7885 estimate D2E/DX2 ! ! D53 D(2,7,9,3) -4.8339 estimate D2E/DX2 ! ! D54 D(2,7,9,10) 143.2524 estimate D2E/DX2 ! ! D55 D(2,7,9,20) -106.1695 estimate D2E/DX2 ! ! D56 D(8,7,9,3) -139.7959 estimate D2E/DX2 ! ! D57 D(8,7,9,10) 8.2904 estimate D2E/DX2 ! ! D58 D(8,7,9,20) 118.8684 estimate D2E/DX2 ! ! D59 D(19,7,9,3) 82.4072 estimate D2E/DX2 ! ! D60 D(19,7,9,10) -129.5065 estimate D2E/DX2 ! ! D61 D(19,7,9,20) -18.9285 estimate D2E/DX2 ! ! D62 D(2,7,19,21) 111.7949 estimate D2E/DX2 ! ! D63 D(8,7,19,21) -132.6713 estimate D2E/DX2 ! ! D64 D(9,7,19,21) 6.9296 estimate D2E/DX2 ! ! D65 D(3,9,20,21) -83.8401 estimate D2E/DX2 ! ! D66 D(7,9,20,21) 23.0589 estimate D2E/DX2 ! ! D67 D(10,9,20,21) 132.1258 estimate D2E/DX2 ! ! D68 D(3,13,16,2) -11.6769 estimate D2E/DX2 ! ! D69 D(3,13,16,17) 120.8782 estimate D2E/DX2 ! ! D70 D(3,13,16,18) -120.5746 estimate D2E/DX2 ! ! D71 D(14,13,16,2) -132.5567 estimate D2E/DX2 ! ! D72 D(14,13,16,17) -0.0017 estimate D2E/DX2 ! ! D73 D(14,13,16,18) 118.5455 estimate D2E/DX2 ! ! D74 D(15,13,16,2) 108.8959 estimate D2E/DX2 ! ! D75 D(15,13,16,17) -118.549 estimate D2E/DX2 ! ! D76 D(15,13,16,18) -0.0018 estimate D2E/DX2 ! ! D77 D(7,19,21,20) 8.6591 estimate D2E/DX2 ! ! D78 D(7,19,21,22) 126.6325 estimate D2E/DX2 ! ! D79 D(7,19,21,23) -112.3847 estimate D2E/DX2 ! ! D80 D(9,20,21,19) -21.4777 estimate D2E/DX2 ! ! D81 D(9,20,21,22) -139.4512 estimate D2E/DX2 ! ! D82 D(9,20,21,23) 99.5661 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 0.878291 -0.560697 1.662879 2 6 0 1.223511 -1.294559 0.473808 3 6 0 0.977428 1.403254 0.290864 4 6 0 0.878272 0.778052 1.662897 5 1 0 0.812609 -1.169099 2.560843 6 1 0 0.812582 1.386427 2.560880 7 6 0 -0.430923 -0.855947 -0.925399 8 1 0 -0.501627 -1.476580 -1.827256 9 6 0 -0.493650 0.610716 -1.090694 10 1 0 -0.757432 0.774609 -2.142878 11 1 0 0.958608 2.496502 0.325025 12 1 0 1.204703 -2.387807 0.507936 13 6 0 2.280431 0.886706 -0.387703 14 1 0 2.340739 1.277272 -1.411527 15 1 0 3.147568 1.278440 0.152439 16 6 0 2.280432 -0.669273 -0.387741 17 1 0 2.340711 -1.059787 -1.411587 18 1 0 3.147586 -1.061033 0.152354 19 8 0 -1.128059 -1.329133 0.100784 20 8 0 -1.665597 0.854734 -0.317692 21 6 0 -1.838740 -0.211321 0.594243 22 1 0 -2.904790 -0.464107 0.644400 23 1 0 -1.470220 0.070454 1.591356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439313 0.000000 3 C 2.397782 2.715184 0.000000 4 C 1.338749 2.414300 1.511021 0.000000 5 H 1.086649 2.130797 3.434672 2.145231 0.000000 6 H 2.145231 3.422342 2.276056 1.086650 2.555526 7 C 2.915544 2.210727 2.926899 3.329147 3.714609 8 H 3.863167 2.881689 3.868784 4.378203 4.590989 9 C 3.291898 3.004394 2.168154 3.080980 4.267057 10 H 4.352288 3.879773 3.054183 4.142398 5.326163 11 H 3.338079 3.803217 1.093943 2.179318 4.296141 12 H 2.186040 1.093942 3.804067 3.385729 2.419383 13 C 2.875041 2.572392 1.557271 2.486527 3.882623 14 H 3.868961 3.378906 2.184633 3.440947 4.909138 15 H 3.288384 3.228870 2.178129 2.771566 4.152456 16 C 2.486530 1.500111 2.540412 2.875051 3.331438 17 H 3.440945 2.204080 3.289901 3.868957 4.257610 18 H 2.771592 1.964671 3.286561 3.288428 3.356280 19 O 2.656327 2.381223 3.454728 3.302392 3.137466 20 O 3.521005 3.686853 2.767092 3.224885 4.303879 21 C 2.940460 3.250429 3.260321 3.082699 3.437224 22 H 3.918971 4.214454 4.322458 4.109970 4.241323 23 H 2.432894 3.219994 3.075486 2.453819 2.772671 6 7 8 9 10 6 H 0.000000 7 C 4.327665 0.000000 8 H 5.401824 1.097056 0.000000 9 C 3.954992 1.477280 2.213457 0.000000 10 H 4.996459 2.060964 2.287554 1.097056 0.000000 11 H 2.500527 3.838395 4.748683 2.769387 3.464139 12 H 4.314300 2.660135 3.032329 3.798837 4.569208 13 C 3.331433 3.267629 3.923938 2.875047 3.510245 14 H 4.257604 3.531156 3.979395 2.929334 3.222764 15 H 3.356249 4.303829 4.982566 3.905088 4.557560 16 C 3.882635 2.770446 3.234781 3.134972 3.793932 17 H 4.909138 2.821328 2.902652 3.305625 3.674001 18 H 4.152505 3.742906 4.172325 4.195059 4.887416 19 O 4.146375 1.327763 2.032608 2.363283 3.097921 20 O 3.835394 2.195486 3.011418 1.424969 2.040218 21 C 3.667420 2.169516 3.041777 2.307384 3.103725 22 H 4.573426 2.955980 3.592962 3.159017 3.730212 23 H 2.807659 2.876179 3.875357 2.904989 3.866316 11 12 13 14 15 11 H 0.000000 12 H 4.893925 0.000000 13 C 2.201509 3.561151 0.000000 14 H 2.532276 4.290422 1.097449 0.000000 15 H 2.510977 4.164430 1.094137 1.759819 0.000000 16 C 3.503910 2.216482 1.555979 2.200185 2.199387 17 H 4.192043 2.595905 2.200183 2.337059 2.926517 18 H 4.180609 2.379404 2.199388 2.926499 2.339473 19 O 4.363479 2.593905 4.094676 4.594888 5.008302 20 O 3.161478 4.408442 3.946779 4.174416 4.854597 21 C 3.902556 3.742604 4.374637 4.868990 5.222820 22 H 4.877812 4.539513 5.456780 5.897017 6.317399 23 H 3.659031 3.791050 4.318602 4.999712 4.985346 16 17 18 19 20 16 C 0.000000 17 H 1.097449 0.000000 18 H 1.094136 1.759818 0.000000 19 O 3.505978 3.793703 4.284353 0.000000 20 O 4.230680 4.573020 5.201716 2.287651 0.000000 21 C 4.259295 4.712861 5.077472 1.413532 1.413533 22 H 5.290930 5.665439 6.101613 2.049527 2.049527 23 H 4.304813 4.981797 4.967406 2.073095 2.073097 21 22 23 21 C 0.000000 22 H 1.096759 0.000000 23 H 1.099745 1.800131 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697390 -1.024068 1.199668 2 6 0 0.868006 -1.347078 -0.192516 3 6 0 0.860172 1.271333 0.525876 4 6 0 0.822482 0.238176 1.627852 5 1 0 0.653325 -1.888035 1.857258 6 1 0 0.892122 0.521449 2.674616 7 6 0 -0.853370 -0.375448 -1.182523 8 1 0 -1.059771 -0.660804 -2.221514 9 6 0 -0.792868 1.065349 -0.861899 10 1 0 -1.130502 1.580570 -1.769690 11 1 0 0.946637 2.292046 0.909779 12 1 0 0.750147 -2.387907 -0.507941 13 6 0 2.045366 0.928296 -0.424246 14 1 0 2.052820 1.628446 -1.269307 15 1 0 2.988911 1.068462 0.111676 16 6 0 1.899954 -0.538757 -0.921922 17 1 0 1.834383 -0.575045 -2.016810 18 1 0 2.770292 -1.137299 -0.636627 19 8 0 -1.499966 -1.115959 -0.290048 20 8 0 -1.865349 1.112597 0.075165 21 6 0 -2.057552 -0.180986 0.611614 22 1 0 -3.134167 -0.371631 0.697842 23 1 0 -1.579167 -0.264258 1.598352 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8509644 1.1187811 1.0681366 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.317876873412 -1.935207822287 2.267044167197 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 1.640294108924 -2.545608658512 -0.363802195595 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 1.625489565417 2.402470621636 0.993762463936 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.554266648017 0.450087167268 3.076194770295 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 H5 Shell 5 S 6 bf 17 - 17 1.234606186777 -3.567869847014 3.509709517452 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 H6 Shell 6 S 6 bf 18 - 18 1.685866320295 0.985395749458 5.054292594836 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 -1.612635170707 -0.709493815432 -2.234643781184 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 23 - 23 -2.002677803761 -1.248738778402 -4.198052183586 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 C9 Shell 9 SP 6 bf 24 - 27 -1.498303251348 2.013218510381 -1.628753952284 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 H10 Shell 10 S 6 bf 28 - 28 -2.136338431124 2.986844361085 -3.344229437325 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 1.788885374531 4.331338846590 1.719232393377 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 1.417572847900 -4.512490922118 -0.959870295065 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 C13 Shell 13 SP 6 bf 31 - 34 3.865181939485 1.754224646892 -0.801708345569 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 H14 Shell 14 S 6 bf 35 - 35 3.879267427063 3.077316106508 -2.398643297630 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 H15 Shell 15 S 6 bf 36 - 36 5.648223017192 2.019099787504 0.211037491419 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 C16 Shell 16 SP 6 bf 37 - 40 3.590392433050 -1.018103506846 -1.742180381317 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 H17 Shell 17 S 6 bf 41 - 41 3.466481602881 -1.086677383027 -3.811218255109 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 H18 Shell 18 S 6 bf 42 - 42 5.235092998874 -2.149184571655 -1.203050663214 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 O19 Shell 19 SP 6 bf 43 - 46 -2.834525533751 -2.108856613629 -0.548111657799 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 O20 Shell 20 SP 6 bf 47 - 50 -3.524997891176 2.102504110633 0.142040981902 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 C21 Shell 21 SP 6 bf 51 - 54 -3.888210352111 -0.342013142916 1.155783766493 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 H22 Shell 22 S 6 bf 55 - 55 -5.922716452518 -0.702281757004 1.318730745775 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 -2.984192453527 -0.499375569054 3.020447724417 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2501430205 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=911121. 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) = 0.964824200674E-01 A.U. after 18 cycles NFock= 17 Conv=0.76D-08 -V/T= 1.0026 ********************************************************************** 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 -- -1.19542 -1.07811 -1.07154 -0.97063 -0.94772 Alpha occ. eigenvalues -- -0.92845 -0.85901 -0.79389 -0.77218 -0.76528 Alpha occ. eigenvalues -- -0.65965 -0.63283 -0.61880 -0.60636 -0.57534 Alpha occ. eigenvalues -- -0.55715 -0.54532 -0.51718 -0.50922 -0.49528 Alpha occ. eigenvalues -- -0.48987 -0.48129 -0.46000 -0.44273 -0.43938 Alpha occ. eigenvalues -- -0.42166 -0.40976 -0.38729 -0.31788 -0.28131 Alpha virt. eigenvalues -- -0.00462 0.00899 0.06982 0.08076 0.10065 Alpha virt. eigenvalues -- 0.13329 0.14113 0.14708 0.15744 0.16460 Alpha virt. eigenvalues -- 0.17078 0.17697 0.18287 0.19711 0.19849 Alpha virt. eigenvalues -- 0.19982 0.20258 0.20990 0.21175 0.21583 Alpha virt. eigenvalues -- 0.22150 0.22844 0.22915 0.23277 0.23455 Alpha virt. eigenvalues -- 0.23771 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19542 -1.07811 -1.07154 -0.97063 -0.94772 1 1 C 1S 0.06166 0.38421 0.02054 0.28977 -0.34526 2 1PX -0.01330 0.04639 0.00794 -0.00714 0.00143 3 1PY 0.01700 0.09373 0.01877 0.08061 -0.06049 4 1PZ -0.02073 -0.07525 0.00675 0.06805 -0.04030 5 2 C 1S 0.06354 0.36066 -0.00523 -0.02987 -0.06210 6 1PX -0.02602 0.06705 0.02466 -0.03332 0.09734 7 1PY 0.02222 0.09373 0.01029 -0.01555 0.01858 8 1PZ 0.00561 0.05827 0.00798 0.13589 -0.13437 9 3 C 1S 0.04315 0.29135 0.05628 0.02332 0.03852 10 1PX -0.01482 0.06991 -0.01087 -0.02102 0.09549 11 1PY -0.02032 -0.10228 -0.00939 -0.04451 0.04882 12 1PZ -0.00433 0.00484 -0.00370 0.10522 -0.09365 13 4 C 1S 0.04900 0.34576 0.04406 0.29600 -0.27774 14 1PX -0.01218 0.01535 -0.00282 -0.02495 0.02755 15 1PY -0.01099 -0.06728 0.00323 -0.09306 0.12606 16 1PZ -0.02206 -0.11676 -0.01381 -0.00383 0.00072 17 5 H 1S 0.01866 0.12175 0.00403 0.12245 -0.14603 18 6 H 1S 0.01297 0.10286 0.01510 0.12255 -0.11047 19 7 C 1S 0.32103 0.03219 -0.08564 -0.34213 -0.24267 20 1PX -0.12924 0.06213 0.07270 0.00710 0.00645 21 1PY -0.01767 -0.00272 0.18047 -0.05826 -0.04316 22 1PZ 0.18342 -0.00012 -0.08562 0.03740 0.01685 23 8 H 1S 0.08267 0.01291 -0.02776 -0.16441 -0.11095 24 9 C 1S 0.21913 0.01444 0.21448 -0.31481 -0.22830 25 1PX -0.10048 0.06525 -0.13350 0.04123 0.04488 26 1PY -0.11021 -0.00924 0.00721 0.06239 0.04658 27 1PZ 0.07076 -0.00853 0.10565 0.06531 0.03911 28 10 H 1S 0.06469 0.00170 0.07729 -0.16198 -0.11534 29 11 H 1S 0.01198 0.09635 0.02248 0.00673 0.02754 30 12 H 1S 0.02280 0.11670 -0.01098 -0.02521 -0.02487 31 13 C 1S 0.02467 0.34158 0.03797 -0.17470 0.35783 32 1PX -0.01133 -0.05237 -0.00945 -0.00505 0.02821 33 1PY -0.00784 -0.07590 -0.00300 0.03134 -0.03666 34 1PZ 0.00389 0.03418 0.00550 0.05021 -0.04520 35 14 H 1S 0.00856 0.12351 0.01522 -0.09187 0.16922 36 15 H 1S 0.00813 0.14269 0.01534 -0.06838 0.16330 37 16 C 1S 0.03216 0.37944 0.02449 -0.22568 0.31566 38 1PX -0.01493 -0.04327 0.00137 -0.00114 0.05690 39 1PY 0.00057 0.01853 0.00903 -0.02295 0.07489 40 1PZ 0.00973 0.08784 0.00622 0.02302 -0.01669 41 17 H 1S 0.01221 0.13581 0.00821 -0.11735 0.14778 42 18 H 1S 0.01122 0.16769 0.01039 -0.09450 0.14438 43 19 O 1S 0.57160 -0.05753 -0.54389 0.04234 0.06857 44 1PX 0.02946 0.03813 -0.03349 -0.12895 -0.12823 45 1PY 0.25386 -0.02596 -0.05857 0.00292 0.01350 46 1PZ -0.02500 -0.00421 0.04577 0.22609 0.16098 47 20 O 1S 0.36448 -0.13140 0.66945 0.03110 0.04774 48 1PX 0.08189 0.00056 0.09009 -0.11575 -0.10463 49 1PY -0.17694 0.03640 -0.11534 -0.11459 -0.10054 50 1PZ -0.04703 0.00711 -0.03575 0.17720 0.13579 51 21 C 1S 0.33554 -0.05962 0.08743 0.37052 0.29299 52 1PX 0.11051 0.00749 -0.01906 -0.02061 -0.04319 53 1PY 0.00624 -0.02228 0.26639 -0.02048 -0.01211 54 1PZ -0.17377 0.03888 0.01926 0.05001 0.00364 55 22 H 1S 0.09507 -0.02531 0.02743 0.17466 0.14928 56 23 H 1S 0.10407 0.00672 0.03520 0.19219 0.10324 6 7 8 9 10 O O O O O Eigenvalues -- -0.92845 -0.85901 -0.79389 -0.77218 -0.76528 1 1 C 1S -0.16005 0.01687 -0.07271 -0.21745 -0.22787 2 1PX -0.01693 0.02179 -0.00935 0.02348 -0.00445 3 1PY 0.15408 0.00258 0.03381 0.25877 -0.05853 4 1PZ 0.13391 0.00042 -0.00957 0.16196 -0.24749 5 2 C 1S -0.42690 0.00362 0.01128 -0.19384 0.32082 6 1PX -0.06734 0.00177 -0.05870 0.14826 0.01216 7 1PY 0.03377 -0.01924 0.00438 0.10060 -0.07324 8 1PZ 0.00264 0.01762 -0.06091 -0.22738 -0.08678 9 3 C 1S 0.44050 0.03674 0.06019 -0.02742 0.42679 10 1PX 0.08074 0.04137 0.03927 -0.10686 -0.04354 11 1PY 0.00733 0.00708 -0.00491 -0.08460 0.08928 12 1PZ 0.03666 0.03185 0.04999 0.19554 0.10677 13 4 C 1S 0.25411 0.04075 0.04737 0.35664 -0.06761 14 1PX 0.01796 0.02443 0.00711 -0.00546 0.00507 15 1PY 0.15044 0.01189 0.06226 0.09266 0.30836 16 1PZ -0.03905 -0.00384 -0.00292 0.10847 -0.13969 17 5 H 1S -0.09335 0.00522 -0.05138 -0.16303 -0.16151 18 6 H 1S 0.12001 0.01860 0.03046 0.23969 -0.05722 19 7 C 1S 0.02153 -0.23279 0.37213 -0.00700 -0.06534 20 1PX -0.03710 -0.06684 -0.02758 -0.02792 0.07539 21 1PY 0.05559 -0.28092 -0.19918 0.00789 -0.00507 22 1PZ -0.00340 0.09918 -0.08558 -0.02690 0.05540 23 8 H 1S 0.00523 -0.11609 0.24765 0.01263 -0.06392 24 9 C 1S 0.11311 -0.30678 -0.31662 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0.35812 0.08751 -0.06140 -0.46262 -0.09342 37 16 C 1S 0.03738 -0.08103 -0.12108 -0.08859 0.46615 38 1PX 0.21176 -0.07437 -0.04614 -0.08460 0.14330 39 1PY -0.15838 0.01458 0.07273 -0.06455 -0.21669 40 1PZ 0.37801 0.06719 -0.04878 0.06440 -0.19829 41 17 H 1S 0.33723 0.10409 0.03749 0.11526 -0.43744 42 18 H 1S -0.34735 0.08832 0.15047 0.08226 -0.41363 43 19 O 1S 0.00199 -0.00198 0.00378 -0.00025 0.00114 44 1PX 0.00008 -0.00629 0.00960 -0.00279 -0.00757 45 1PY 0.00367 0.00026 -0.00079 -0.00070 0.00776 46 1PZ 0.00188 0.00031 -0.00025 0.00158 -0.00217 47 20 O 1S -0.00083 0.00061 0.00032 0.00300 0.00174 48 1PX -0.00239 0.00100 -0.00170 0.00626 0.00197 49 1PY 0.00097 0.00097 0.00224 -0.00103 -0.00064 50 1PZ -0.00350 0.00229 -0.00595 -0.00613 -0.00413 51 21 C 1S -0.00171 -0.00210 0.00782 0.00131 -0.00141 52 1PX -0.00142 0.00366 -0.00119 -0.00380 0.00084 53 1PY 0.00408 0.00162 -0.00022 0.00210 0.00330 54 1PZ 0.00140 0.00181 0.00294 0.00182 0.00671 55 22 H 1S 0.00043 0.00407 -0.00479 -0.00302 0.00203 56 23 H 1S 0.00183 -0.00318 -0.00861 -0.00076 -0.00489 56 V Eigenvalues -- 0.23771 1 1 C 1S -0.15090 2 1PX -0.04768 3 1PY -0.36221 4 1PZ 0.00869 5 2 C 1S -0.15811 6 1PX 0.08666 7 1PY 0.40135 8 1PZ 0.07893 9 3 C 1S 0.06546 10 1PX 0.00246 11 1PY 0.24568 12 1PZ 0.04328 13 4 C 1S 0.22907 14 1PX -0.02194 15 1PY -0.22157 16 1PZ -0.15120 17 5 H 1S -0.14127 18 6 H 1S 0.01710 19 7 C 1S -0.00638 20 1PX -0.00422 21 1PY -0.01602 22 1PZ -0.00105 23 8 H 1S -0.00596 24 9 C 1S 0.00813 25 1PX 0.00127 26 1PY -0.01366 27 1PZ -0.00100 28 10 H 1S 0.00145 29 11 H 1S -0.22866 30 12 H 1S 0.43771 31 13 C 1S 0.14501 32 1PX 0.03572 33 1PY -0.07049 34 1PZ -0.03980 35 14 H 1S -0.08310 36 15 H 1S -0.09344 37 16 C 1S -0.26949 38 1PX -0.06759 39 1PY -0.01282 40 1PZ 0.00796 41 17 H 1S 0.16581 42 18 H 1S 0.19556 43 19 O 1S -0.00302 44 1PX -0.00290 45 1PY 0.00128 46 1PZ 0.00279 47 20 O 1S 0.00001 48 1PX 0.00015 49 1PY 0.00210 50 1PZ 0.00090 51 21 C 1S -0.00167 52 1PX 0.00195 53 1PY 0.00155 54 1PZ -0.00102 55 22 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0.92849 21 1PY 0.96931 22 1PZ 0.94963 23 8 H 1S 0.85032 24 9 C 1S 1.20136 25 1PX 0.88349 26 1PY 0.99790 27 1PZ 0.88910 28 10 H 1S 0.84438 29 11 H 1S 0.88236 30 12 H 1S 0.86585 31 13 C 1S 1.09608 32 1PX 1.06400 33 1PY 1.02159 34 1PZ 1.09814 35 14 H 1S 0.86432 36 15 H 1S 0.86295 37 16 C 1S 1.08212 38 1PX 1.09516 39 1PY 0.99760 40 1PZ 1.09481 41 17 H 1S 0.86133 42 18 H 1S 0.86531 43 19 O 1S 1.82246 44 1PX 1.70213 45 1PY 1.42105 46 1PZ 1.45760 47 20 O 1S 1.84426 48 1PX 1.57537 49 1PY 1.39590 50 1PZ 1.64210 51 21 C 1S 1.10988 52 1PX 1.04932 53 1PY 0.70833 54 1PZ 0.94864 55 22 H 1S 0.87936 56 23 H 1S 0.87375 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.136907 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.092806 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.999206 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.211784 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859794 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.279812 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.864318 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.862950 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.269696 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861331 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865314 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.403236 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.457630 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.816171 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.879358 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.873752 Mulliken charges: 1 1 C -0.136907 2 C -0.092806 3 C 0.000794 4 C -0.211784 5 H 0.140206 6 H 0.150713 7 C -0.001888 8 H 0.149677 9 C 0.028158 10 H 0.155624 11 H 0.117638 12 H 0.134146 13 C -0.279812 14 H 0.135682 15 H 0.137050 16 C -0.269696 17 H 0.138669 18 H 0.134686 19 O -0.403236 20 O -0.457630 21 C 0.183829 22 H 0.120642 23 H 0.126248 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003298 2 C 0.041340 3 C 0.118432 4 C -0.061072 7 C 0.147789 9 C 0.183782 13 C -0.007080 16 C 0.003659 19 O -0.403236 20 O -0.457630 21 C 0.430718 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7407 Y= -0.3338 Z= -0.3959 Tot= 1.8161 N-N= 3.832501430205D+02 E-N=-6.903546960243D+02 KE=-3.749160585330D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.195415 -1.045356 2 O -1.078106 -1.117872 3 O -1.071545 -0.891737 4 O -0.970627 -0.968005 5 O -0.947719 -0.962590 6 O -0.928452 -0.971557 7 O -0.859011 -0.802251 8 O -0.793890 -0.704377 9 O -0.772180 -0.810660 10 O -0.765283 -0.795540 11 O -0.659651 -0.621114 12 O -0.632825 -0.617880 13 O -0.618795 -0.593772 14 O -0.606360 -0.666190 15 O -0.575343 -0.581521 16 O -0.557150 -0.530108 17 O -0.545319 -0.476409 18 O -0.517178 -0.498211 19 O -0.509220 -0.527704 20 O -0.495281 -0.386504 21 O -0.489867 -0.510175 22 O -0.481287 -0.478614 23 O -0.460005 -0.448378 24 O -0.442733 -0.393644 25 O -0.439381 -0.446419 26 O -0.421655 -0.442293 27 O -0.409763 -0.415846 28 O -0.387287 -0.389189 29 O -0.317875 -0.333068 30 O -0.281306 -0.318821 31 V -0.004624 -0.306171 32 V 0.008991 -0.319869 33 V 0.069825 -0.245872 34 V 0.080759 -0.211133 35 V 0.100654 -0.142354 36 V 0.133292 -0.129251 37 V 0.141131 -0.222242 38 V 0.147083 -0.222611 39 V 0.157444 -0.213989 40 V 0.164601 -0.227429 41 V 0.170777 -0.214988 42 V 0.176968 -0.083875 43 V 0.182865 -0.217351 44 V 0.197108 -0.247248 45 V 0.198489 -0.264479 46 V 0.199817 -0.264868 47 V 0.202579 -0.256087 48 V 0.209900 -0.249381 49 V 0.211745 -0.254839 50 V 0.215833 -0.268192 51 V 0.221501 -0.246135 52 V 0.228443 -0.255941 53 V 0.229150 -0.248585 54 V 0.232769 -0.261857 55 V 0.234555 -0.252408 56 V 0.237708 -0.225883 Total kinetic energy from orbitals=-3.749160585330D+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 0.019734725 -0.030648987 0.005602380 2 6 -0.028651363 0.007823517 -0.041724707 3 6 0.013519738 -0.020509027 -0.001840834 4 6 -0.011766717 0.031088577 -0.042409157 5 1 -0.007746570 0.001214169 0.004252009 6 1 -0.005990119 0.001361034 -0.006602987 7 6 0.086321541 -0.013209752 -0.017432821 8 1 0.014908881 -0.004047027 0.009396501 9 6 0.009055906 -0.019540148 0.048153708 10 1 0.017784284 0.030151772 0.005349399 11 1 -0.014783772 -0.004720360 -0.010238410 12 1 -0.004855112 0.005208422 -0.003441727 13 6 -0.032278637 -0.010554444 -0.000767446 14 1 0.000346004 -0.000291454 -0.002505423 15 1 0.002980000 0.000840748 0.002656853 16 6 0.008866995 0.006787221 0.005865438 17 1 -0.004448116 -0.000842631 -0.000778719 18 1 0.023357982 0.003259226 -0.003724698 19 8 -0.040043024 -0.028940251 0.020398071 20 8 -0.005153299 0.033753608 -0.006803480 21 6 -0.038744421 0.011136734 0.039434272 22 1 -0.004713666 0.000856390 -0.003927790 23 1 0.002298761 -0.000177339 0.001089569 ------------------------------------------------------------------- Cartesian Forces: Max 0.086321541 RMS 0.020704152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068378048 RMS 0.012611512 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 --- 0.00514 0.00866 0.01412 0.01712 0.01989 Eigenvalues --- 0.02094 0.02191 0.02278 0.03103 0.03530 Eigenvalues --- 0.03719 0.03993 0.04432 0.04949 0.05006 Eigenvalues --- 0.05157 0.05697 0.06632 0.06842 0.07445 Eigenvalues --- 0.07741 0.07924 0.08249 0.08506 0.08882 Eigenvalues --- 0.09992 0.10482 0.10531 0.11213 0.11291 Eigenvalues --- 0.11855 0.12307 0.12780 0.14833 0.15722 Eigenvalues --- 0.16000 0.18790 0.20685 0.24446 0.25965 Eigenvalues --- 0.29043 0.29698 0.31217 0.33710 0.33966 Eigenvalues --- 0.33966 0.34010 0.34010 0.34043 0.34339 Eigenvalues --- 0.34339 0.34361 0.34361 0.35203 0.35203 Eigenvalues --- 0.35955 0.38834 0.40030 0.42631 0.52168 Eigenvalues --- 0.572571000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.30315511D-02 EMin= 5.14355954D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.718 Iteration 1 RMS(Cart)= 0.06815883 RMS(Int)= 0.00241865 Iteration 2 RMS(Cart)= 0.00272901 RMS(Int)= 0.00084289 Iteration 3 RMS(Cart)= 0.00000639 RMS(Int)= 0.00084288 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00084288 Iteration 1 RMS(Cart)= 0.00005731 RMS(Int)= 0.00002305 Iteration 2 RMS(Cart)= 0.00001436 RMS(Int)= 0.00002515 Iteration 3 RMS(Cart)= 0.00000369 RMS(Int)= 0.00002630 Iteration 4 RMS(Cart)= 0.00000095 RMS(Int)= 0.00002662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71991 -0.00254 0.00000 0.00074 0.00074 2.72065 R2 2.52987 0.02128 0.00000 0.02840 0.02845 2.55832 R3 2.05347 0.00330 0.00000 0.00558 0.00558 2.05905 R4 4.17767 -0.03779 0.00000 0.00000 0.00000 4.17767 R5 2.06725 -0.00523 0.00000 -0.00901 -0.00901 2.05824 R6 2.83480 0.01164 0.00000 0.02374 0.02373 2.85853 R7 2.85542 -0.04176 0.00000 -0.07696 -0.07694 2.77847 R8 4.09722 -0.05899 0.00000 0.00000 0.00000 4.09722 R9 2.06725 -0.00478 0.00000 -0.00824 -0.00824 2.05901 R10 2.94282 -0.01498 0.00000 -0.03510 -0.03487 2.90794 R11 2.05347 -0.00433 0.00000 -0.00732 -0.00732 2.04615 R12 2.07314 -0.00640 0.00000 -0.01112 -0.01112 2.06202 R13 2.79165 0.01647 0.00000 0.01879 0.01910 2.81075 R14 2.50911 0.06838 0.00000 0.07704 0.07759 2.58670 R15 2.07314 -0.00490 0.00000 -0.00852 -0.00852 2.06461 R16 2.69280 0.02466 0.00000 0.02822 0.02847 2.72127 R17 2.07388 0.00225 0.00000 0.00392 0.00392 2.07780 R18 2.06762 0.00397 0.00000 0.00685 0.00685 2.07447 R19 2.94037 -0.00870 0.00000 -0.01841 -0.01830 2.92208 R20 2.07388 0.00078 0.00000 0.00136 0.00136 2.07524 R21 2.06762 0.01551 0.00000 0.02674 0.02674 2.09436 R22 2.67119 0.03978 0.00000 0.06273 0.06238 2.73357 R23 2.67119 0.02156 0.00000 0.02899 0.02799 2.69918 R24 2.07257 0.00420 0.00000 0.00730 0.00730 2.07988 R25 2.07822 0.00171 0.00000 0.00300 0.00300 2.08122 A1 2.10585 -0.00881 0.00000 -0.01335 -0.01384 2.09201 A2 1.99513 0.00946 0.00000 0.02528 0.02517 2.02030 A3 2.16503 0.00029 0.00000 -0.00423 -0.00448 2.16056 A4 1.81545 -0.00481 0.00000 -0.01190 -0.01195 1.80350 A5 2.07105 -0.00039 0.00000 0.00257 0.00244 2.07350 A6 2.01632 0.00180 0.00000 0.00254 0.00240 2.01872 A7 1.77742 0.00052 0.00000 -0.01326 -0.01321 1.76421 A8 1.65196 0.00082 0.00000 0.01041 0.01035 1.66231 A9 2.03375 0.00077 0.00000 0.00420 0.00434 2.03809 A10 1.96365 -0.00202 0.00000 -0.02274 -0.02240 1.94125 A11 1.96494 0.00279 0.00000 0.02628 0.02472 1.98966 A12 1.88949 0.00732 0.00000 0.03190 0.03101 1.92050 A13 1.95361 -0.00780 0.00000 -0.04560 -0.04577 1.90784 A14 1.74041 -0.00315 0.00000 -0.01158 -0.01081 1.72961 A15 1.93852 0.00289 0.00000 0.02102 0.01979 1.95831 A16 1.99736 0.00645 0.00000 0.01746 0.01731 2.01468 A17 2.16503 0.00147 0.00000 0.00574 0.00582 2.17085 A18 2.12079 -0.00792 0.00000 -0.02321 -0.02313 2.09766 A19 2.04462 -0.01463 0.00000 -0.06146 -0.06172 1.98290 A20 1.87504 -0.00656 0.00000 -0.01107 -0.00974 1.86530 A21 1.40307 0.03151 0.00000 0.12150 0.12212 1.52519 A22 2.05662 0.01378 0.00000 0.03325 0.03136 2.08798 A23 1.98220 -0.00288 0.00000 -0.00586 -0.00335 1.97885 A24 2.00204 -0.01902 0.00000 -0.05964 -0.06038 1.94166 A25 1.83672 0.00792 0.00000 0.00533 0.00371 1.84043 A26 2.37413 -0.03029 0.00000 -0.12060 -0.12007 2.25406 A27 1.72112 0.00984 0.00000 0.03703 0.03651 1.75763 A28 1.83988 0.01385 0.00000 0.07935 0.07957 1.91944 A29 1.71554 0.01206 0.00000 0.05541 0.05483 1.77037 A30 1.87229 -0.00150 0.00000 -0.00745 -0.01281 1.85948 A31 1.91181 -0.00351 0.00000 -0.00604 -0.00639 1.90542 A32 1.90631 -0.00310 0.00000 -0.00610 -0.00577 1.90055 A33 1.90891 0.01166 0.00000 0.02761 0.02774 1.93666 A34 1.86459 0.00225 0.00000 0.00240 0.00233 1.86692 A35 1.93463 -0.00427 0.00000 -0.00735 -0.00704 1.92759 A36 1.93697 -0.00340 0.00000 -0.01140 -0.01182 1.92514 A37 2.00073 -0.00986 0.00000 -0.01846 -0.01898 1.98175 A38 2.01106 -0.00177 0.00000 -0.01731 -0.01717 1.99389 A39 1.69678 0.01675 0.00000 0.07087 0.07087 1.76765 A40 1.93463 0.00406 0.00000 0.00146 0.00086 1.93549 A41 1.93697 -0.00483 0.00000 -0.02130 -0.02098 1.91598 A42 1.86458 -0.00307 0.00000 -0.00832 -0.00834 1.85625 A43 1.82550 0.00981 0.00000 0.04746 0.04780 1.87331 A44 1.89817 0.01520 0.00000 0.01232 0.01247 1.91065 A45 1.88557 -0.01330 0.00000 -0.02705 -0.02849 1.85708 A46 1.89905 0.00805 0.00000 0.02335 0.02322 1.92227 A47 1.92907 -0.00120 0.00000 -0.01101 -0.01042 1.91865 A48 1.89905 0.00098 0.00000 -0.00233 -0.00201 1.89704 A49 1.92907 0.00287 0.00000 0.00326 0.00345 1.93252 A50 1.92123 0.00247 0.00000 0.01352 0.01346 1.93469 D1 -1.17484 0.00258 0.00000 0.00906 0.00914 -1.16570 D2 -3.13268 0.00545 0.00000 0.03249 0.03249 -3.10019 D3 0.60940 0.00156 0.00000 0.01564 0.01553 0.62493 D4 2.15702 -0.00278 0.00000 -0.03285 -0.03303 2.12399 D5 0.19918 0.00010 0.00000 -0.00942 -0.00968 0.18950 D6 -2.34193 -0.00379 0.00000 -0.02627 -0.02663 -2.36856 D7 0.21040 -0.00425 0.00000 -0.03616 -0.03616 0.17424 D8 -2.93205 -0.00398 0.00000 -0.03620 -0.03612 -2.96817 D9 -3.14072 0.00252 0.00000 0.01316 0.01277 -3.12795 D10 0.00001 0.00279 0.00000 0.01312 0.01281 0.01282 D11 -2.91679 -0.00159 0.00000 -0.01728 -0.01624 -2.93303 D12 1.00464 -0.00101 0.00000 0.00437 0.00423 1.00887 D13 -0.96808 0.01013 0.00000 0.03368 0.03223 -0.93585 D14 -0.75469 -0.00381 0.00000 -0.02528 -0.02403 -0.77872 D15 -3.11644 -0.00323 0.00000 -0.00363 -0.00356 -3.12000 D16 1.19402 0.00791 0.00000 0.02569 0.02444 1.21846 D17 1.31091 -0.00267 0.00000 -0.02069 -0.01939 1.29152 D18 -1.05084 -0.00210 0.00000 0.00096 0.00108 -1.04976 D19 -3.02356 0.00905 0.00000 0.03028 0.02908 -2.99448 D20 -0.57241 -0.00074 0.00000 -0.01016 -0.01008 -0.58249 D21 -2.84919 0.00493 0.00000 0.02369 0.02346 -2.82573 D22 1.47088 -0.00036 0.00000 -0.00080 -0.00088 1.47000 D23 1.31164 -0.00532 0.00000 -0.01754 -0.01757 1.29407 D24 -0.96514 0.00034 0.00000 0.01631 0.01597 -0.94917 D25 -2.92825 -0.00495 0.00000 -0.00818 -0.00837 -2.93662 D26 -3.12669 -0.00412 0.00000 -0.02607 -0.02602 3.13048 D27 0.87972 0.00155 0.00000 0.00777 0.00752 0.88724 D28 -1.08339 -0.00374 0.00000 -0.01672 -0.01682 -1.10022 D29 0.89828 0.00675 0.00000 0.04134 0.04163 0.93992 D30 -2.24247 0.00648 0.00000 0.04136 0.04158 -2.20089 D31 3.12546 -0.00331 0.00000 -0.01829 -0.01886 3.10660 D32 -0.01529 -0.00358 0.00000 -0.01826 -0.01891 -0.03420 D33 -1.00790 0.00744 0.00000 0.04868 0.04895 -0.95895 D34 2.13453 0.00717 0.00000 0.04871 0.04890 2.18343 D35 -0.81676 -0.00779 0.00000 -0.02289 -0.02268 -0.83944 D36 -3.13417 -0.00784 0.00000 -0.02691 -0.02656 3.12245 D37 0.94770 0.00963 0.00000 0.04816 0.04830 0.99600 D38 -3.04992 -0.00337 0.00000 -0.00156 -0.00185 -3.05177 D39 0.91586 -0.00342 0.00000 -0.00557 -0.00574 0.91012 D40 -1.28546 0.01405 0.00000 0.06949 0.06913 -1.21633 D41 1.18206 -0.00184 0.00000 -0.00109 -0.00128 1.18077 D42 -1.13536 -0.00189 0.00000 -0.00510 -0.00517 -1.14053 D43 2.94651 0.01558 0.00000 0.06997 0.06970 3.01621 D44 3.07829 -0.00338 0.00000 -0.03154 -0.03184 3.04645 D45 -1.16827 -0.00444 0.00000 -0.03558 -0.03589 -1.20416 D46 0.95472 -0.00328 0.00000 -0.03615 -0.03672 0.91800 D47 1.02330 -0.00236 0.00000 -0.01253 -0.01293 1.01037 D48 3.05993 -0.00342 0.00000 -0.01657 -0.01698 3.04294 D49 -1.10027 -0.00226 0.00000 -0.01714 -0.01781 -1.11808 D50 -1.03917 0.00707 0.00000 0.03734 0.03745 -1.00171 D51 0.99746 0.00601 0.00000 0.03331 0.03340 1.03086 D52 3.12045 0.00718 0.00000 0.03273 0.03257 -3.13017 D53 -0.08437 0.00052 0.00000 0.00021 0.00014 -0.08423 D54 2.50023 -0.02138 0.00000 -0.08896 -0.09072 2.40951 D55 -1.85301 -0.01519 0.00000 -0.05699 -0.05729 -1.91030 D56 -2.43990 0.01590 0.00000 0.07127 0.07192 -2.36798 D57 0.14469 -0.00600 0.00000 -0.01790 -0.01894 0.12576 D58 2.07465 0.00020 0.00000 0.01406 0.01448 2.08913 D59 1.43828 0.02793 0.00000 0.11623 0.11518 1.55345 D60 -2.26032 0.00602 0.00000 0.02706 0.02432 -2.23600 D61 -0.33036 0.01222 0.00000 0.05902 0.05774 -0.27262 D62 1.95119 0.00086 0.00000 0.01004 0.00669 1.95788 D63 -2.31555 -0.00248 0.00000 -0.00823 -0.00872 -2.32427 D64 0.12094 -0.00650 0.00000 -0.03330 -0.03229 0.08866 D65 -1.46329 -0.01635 0.00000 -0.06998 -0.07275 -1.53603 D66 0.40245 -0.00379 0.00000 -0.04592 -0.04742 0.35503 D67 2.30603 0.01535 0.00000 0.05881 0.05728 2.36331 D68 -0.20380 0.00577 0.00000 0.03149 0.03098 -0.17282 D69 2.10972 -0.00208 0.00000 -0.00943 -0.00972 2.10000 D70 -2.10442 -0.00641 0.00000 -0.03256 -0.03269 -2.13711 D71 -2.31355 0.00523 0.00000 0.02564 0.02527 -2.28828 D72 -0.00003 -0.00262 0.00000 -0.01527 -0.01543 -0.01546 D73 2.06901 -0.00694 0.00000 -0.03841 -0.03840 2.03061 D74 1.90059 0.00736 0.00000 0.03469 0.03427 1.93486 D75 -2.06907 -0.00049 0.00000 -0.00623 -0.00643 -2.07550 D76 -0.00003 -0.00482 0.00000 -0.02936 -0.02940 -0.02943 D77 0.15113 -0.00312 0.00000 -0.01353 -0.01303 0.13810 D78 2.21015 -0.00496 0.00000 -0.01858 -0.01900 2.19115 D79 -1.96148 0.00250 0.00000 0.00625 0.00619 -1.95530 D80 -0.37486 0.00869 0.00000 0.05441 0.05342 -0.32143 D81 -2.43388 0.00600 0.00000 0.04300 0.04275 -2.39114 D82 1.73776 0.00054 0.00000 0.02576 0.02520 1.76295 Item Value Threshold Converged? Maximum Force 0.068353 0.000450 NO RMS Force 0.011329 0.000300 NO Maximum Displacement 0.389891 0.001800 NO RMS Displacement 0.068474 0.001200 NO Predicted change in Energy=-4.051826D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.942511 -0.584433 1.670182 2 6 0 1.284516 -1.312669 0.476257 3 6 0 1.015384 1.381732 0.316261 4 6 0 0.911256 0.768841 1.648671 5 1 0 0.863255 -1.178026 2.580455 6 1 0 0.816518 1.392312 2.528850 7 6 0 -0.409457 -0.891816 -0.880447 8 1 0 -0.427549 -1.527426 -1.767199 9 6 0 -0.483467 0.585859 -1.033156 10 1 0 -0.678788 0.843931 -2.076664 11 1 0 0.953164 2.469516 0.322746 12 1 0 1.266365 -2.401378 0.502336 13 6 0 2.280280 0.875883 -0.399358 14 1 0 2.293481 1.265071 -1.427614 15 1 0 3.163526 1.283984 0.108988 16 6 0 2.331398 -0.669554 -0.406127 17 1 0 2.354285 -1.056188 -1.433730 18 1 0 3.265946 -1.015989 0.078544 19 8 0 -1.236750 -1.329366 0.118458 20 8 0 -1.687696 0.888287 -0.303726 21 6 0 -1.984689 -0.184862 0.590881 22 1 0 -3.064510 -0.393025 0.545868 23 1 0 -1.676541 0.067145 1.617754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439706 0.000000 3 C 2.388350 2.712531 0.000000 4 C 1.353806 2.417966 1.470304 0.000000 5 H 1.089601 2.150172 3.420830 2.158892 0.000000 6 H 2.158866 3.427693 2.221533 1.082777 2.571281 7 C 2.903104 2.210726 2.937908 3.301288 3.698588 8 H 3.818625 2.830263 3.858246 4.328211 4.548665 9 C 3.272772 3.001417 2.168155 3.028355 4.240653 10 H 4.325239 3.875937 2.980862 4.051172 5.306125 11 H 3.338008 3.799774 1.089581 2.156879 4.290675 12 H 2.184041 1.089173 3.795989 3.389760 2.444927 13 C 2.864463 2.558907 1.538817 2.465788 3.886617 14 H 3.852548 3.359685 2.165235 3.408860 4.907025 15 H 3.295636 3.226169 2.160331 2.776458 4.178623 16 C 2.499462 1.512666 2.541951 2.882357 3.366551 17 H 3.442372 2.204141 3.286118 3.861898 4.283888 18 H 2.849193 2.042611 3.297060 3.345965 3.472570 19 O 2.777040 2.546583 3.530054 3.370156 3.239499 20 O 3.603222 3.779765 2.816826 3.252794 4.369840 21 C 3.145322 3.460172 3.395596 3.227223 3.613249 22 H 4.166166 4.445742 4.455111 4.286353 4.492562 23 H 2.699396 3.460457 3.266264 2.681422 2.987944 6 7 8 9 10 6 H 0.000000 7 C 4.282938 0.000000 8 H 5.341218 1.091173 0.000000 9 C 3.876624 1.487387 2.237838 0.000000 10 H 4.873132 2.125156 2.404625 1.092547 0.000000 11 H 2.458848 3.821382 4.716968 2.729569 3.326103 12 H 4.324489 2.645608 2.963769 3.787246 4.578961 13 C 3.314167 3.254365 3.870300 2.850283 3.401537 14 H 4.225070 3.501061 3.913740 2.885891 3.071320 15 H 3.372820 4.298754 4.931523 3.884897 4.442307 16 C 3.893616 2.790460 3.193783 3.145265 3.760658 17 H 4.905294 2.823368 2.841103 3.302970 3.636392 18 H 4.219432 3.800483 4.160558 4.226096 4.864683 19 O 4.175336 1.368822 2.061489 2.358333 3.138965 20 O 3.814264 2.266113 3.092797 1.440034 2.040385 21 C 3.753660 2.268468 3.128531 2.342045 3.143181 22 H 4.709780 3.054910 3.686558 3.180144 3.754917 23 H 2.966733 2.960763 3.944686 2.952934 3.904821 11 12 13 14 15 11 H 0.000000 12 H 4.884256 0.000000 13 C 2.195982 3.547043 0.000000 14 H 2.512150 4.268785 1.099523 0.000000 15 H 2.517316 4.163632 1.097764 1.765922 0.000000 16 C 3.504932 2.226840 1.546297 2.188070 2.184969 17 H 4.180781 2.596432 2.192783 2.322063 2.917404 18 H 4.190147 2.469257 2.186117 2.901282 2.302453 19 O 4.389642 2.749937 4.183390 4.645856 5.117823 20 O 3.141161 4.494230 3.969147 4.153897 4.884799 21 C 3.968450 3.935751 4.505076 4.947663 5.375300 22 H 4.938181 4.774081 5.574079 5.945754 6.464647 23 H 3.789957 3.999808 4.514336 5.144937 5.213763 16 17 18 19 20 16 C 0.000000 17 H 1.098170 0.000000 18 H 1.108288 1.766271 0.000000 19 O 3.666364 3.921663 4.513764 0.000000 20 O 4.311667 4.625527 5.320804 2.302081 0.000000 21 C 4.456182 4.866719 5.340639 1.446543 1.428346 22 H 5.486218 5.807059 6.378177 2.097646 2.063780 23 H 4.549989 5.178899 5.288717 2.095602 2.089613 21 22 23 21 C 0.000000 22 H 1.100623 0.000000 23 H 1.101332 1.813051 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 0.740749 -0.915683 1.300982 2 6 0 0.948108 -1.364544 -0.051156 3 6 0 0.874296 1.304022 0.429608 4 6 0 0.810903 0.404799 1.591147 5 1 0 0.676097 -1.699292 2.055309 6 1 0 0.821210 0.810525 2.594983 7 6 0 -0.793746 -0.540405 -1.134691 8 1 0 -0.917666 -0.949752 -2.138551 9 6 0 -0.765234 0.933911 -0.940012 10 1 0 -1.007905 1.439002 -1.877910 11 1 0 0.895324 2.362088 0.688916 12 1 0 0.849160 -2.426372 -0.272581 13 6 0 2.047919 0.905369 -0.482336 14 1 0 2.023664 1.521928 -1.392401 15 1 0 2.990780 1.131182 0.032551 16 6 0 1.981112 -0.596227 -0.845354 17 1 0 1.907685 -0.733485 -1.932435 18 1 0 2.916241 -1.100346 -0.529601 19 8 0 -1.585085 -1.149229 -0.198320 20 8 0 -1.893025 1.128319 -0.065946 21 6 0 -2.211720 -0.104352 0.581454 22 1 0 -3.304854 -0.232474 0.577614 23 1 0 -1.819176 -0.117061 1.610376 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8597647 1.0740652 1.0212693 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 380.2016985210 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone Preopt TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998739 0.049097 0.009914 -0.003492 Ang= 5.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = 0.569219891656E-01 A.U. after 17 cycles NFock= 16 Conv=0.21D-08 -V/T= 1.0015 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 0.015087088 -0.016511028 0.002931421 2 6 -0.031481170 0.012037537 -0.040023664 3 6 0.000765370 -0.014820820 -0.016615537 4 6 -0.012877539 0.008123667 -0.024582636 5 1 -0.006780886 0.002296761 0.001044233 6 1 -0.006327495 -0.000088625 -0.002027661 7 6 0.052794952 0.004096796 0.019277460 8 1 0.012262734 -0.003021625 0.010956192 9 6 0.004644647 -0.021630140 0.047940179 10 1 0.016706279 0.022128701 0.007956400 11 1 -0.012576674 -0.001821463 -0.009201301 12 1 -0.003522634 0.003526448 -0.003029235 13 6 -0.021752413 -0.005973724 -0.004991429 14 1 0.001322874 0.000301036 -0.002666135 15 1 0.002907510 0.001503071 0.001676989 16 6 0.005325923 -0.000924593 0.010616973 17 1 -0.003796718 -0.001401060 -0.000372922 18 1 0.009985432 0.002736739 -0.004753971 19 8 -0.024103221 -0.007292667 0.005326607 20 8 0.007232741 0.015501608 -0.005411173 21 6 -0.011448402 0.003454674 0.012786951 22 1 0.001208660 -0.000957635 -0.005094415 23 1 0.004422943 -0.001263659 -0.001743326 ------------------------------------------------------------------- Cartesian Forces: Max 0.052794952 RMS 0.014355122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061107432 RMS 0.008401761 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= -3.96D-02 DEPred=-4.05D-02 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 4.36D-01 DXNew= 5.0454D-01 1.3084D+00 Trust test= 9.76D-01 RLast= 4.36D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00504 0.00867 0.01416 0.01729 0.01994 Eigenvalues --- 0.02099 0.02220 0.02620 0.03273 0.03541 Eigenvalues --- 0.03690 0.04033 0.04139 0.04950 0.05060 Eigenvalues --- 0.05145 0.05790 0.06335 0.06543 0.07426 Eigenvalues --- 0.07726 0.07946 0.07988 0.08529 0.08802 Eigenvalues --- 0.09853 0.10179 0.10538 0.10895 0.11401 Eigenvalues --- 0.11728 0.12224 0.12865 0.15098 0.15829 Eigenvalues --- 0.16047 0.18977 0.22248 0.24456 0.25909 Eigenvalues --- 0.28748 0.29922 0.31452 0.33720 0.33816 Eigenvalues --- 0.33966 0.33970 0.34010 0.34074 0.34305 Eigenvalues --- 0.34355 0.34358 0.34487 0.35202 0.35236 Eigenvalues --- 0.36091 0.39007 0.41327 0.46207 0.52616 Eigenvalues --- 0.595481000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.91590939D-02 EMin= 5.03900925D-03 Quartic linear search produced a step of 1.39744. Iteration 1 RMS(Cart)= 0.10404008 RMS(Int)= 0.01127283 Iteration 2 RMS(Cart)= 0.01241629 RMS(Int)= 0.00583502 Iteration 3 RMS(Cart)= 0.00020614 RMS(Int)= 0.00583026 Iteration 4 RMS(Cart)= 0.00000288 RMS(Int)= 0.00583026 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00583026 Iteration 1 RMS(Cart)= 0.00029668 RMS(Int)= 0.00011803 Iteration 2 RMS(Cart)= 0.00007613 RMS(Int)= 0.00012889 Iteration 3 RMS(Cart)= 0.00001985 RMS(Int)= 0.00013489 Iteration 4 RMS(Cart)= 0.00000518 RMS(Int)= 0.00013663 Iteration 5 RMS(Cart)= 0.00000135 RMS(Int)= 0.00013709 Iteration 6 RMS(Cart)= 0.00000035 RMS(Int)= 0.00013721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72065 -0.00500 0.00104 -0.01931 -0.01714 2.70351 R2 2.55832 0.00649 0.03976 -0.00818 0.03196 2.59029 R3 2.05905 0.00011 0.00780 -0.00792 -0.00013 2.05892 R4 4.17767 -0.04876 0.00000 0.00000 0.00000 4.17767 R5 2.05824 -0.00354 -0.01260 -0.00628 -0.01888 2.03936 R6 2.85853 0.00113 0.03316 -0.02542 0.00862 2.86715 R7 2.77847 -0.01942 -0.10752 0.00714 -0.10138 2.67709 R8 4.09722 -0.06111 0.00000 0.00000 0.00000 4.09722 R9 2.05901 -0.00116 -0.01152 0.00609 -0.00543 2.05358 R10 2.90794 -0.00780 -0.04873 -0.00289 -0.05167 2.85627 R11 2.04615 -0.00115 -0.01023 0.00485 -0.00537 2.04078 R12 2.06202 -0.00735 -0.01554 -0.02509 -0.04062 2.02139 R13 2.81075 -0.00244 0.02669 -0.07741 -0.04876 2.76199 R14 2.58670 0.02349 0.10843 -0.03217 0.07723 2.66393 R15 2.06461 -0.00536 -0.01191 -0.01767 -0.02957 2.03504 R16 2.72127 -0.00194 0.03978 -0.06750 -0.02582 2.69545 R17 2.07780 0.00262 0.00548 0.00901 0.01449 2.09228 R18 2.07447 0.00367 0.00958 0.01038 0.01996 2.09444 R19 2.92208 -0.00300 -0.02557 0.01382 -0.01095 2.91113 R20 2.07524 0.00076 0.00190 0.00229 0.00420 2.07944 R21 2.09436 0.00549 0.03737 -0.00985 0.02752 2.12188 R22 2.73357 0.00561 0.08717 -0.05395 0.03052 2.76409 R23 2.69918 0.00432 0.03912 -0.01982 0.01580 2.71498 R24 2.07988 -0.00080 0.01021 -0.01578 -0.00558 2.07430 R25 2.08122 -0.00068 0.00419 -0.00852 -0.00433 2.07688 A1 2.09201 -0.00536 -0.01934 -0.00427 -0.02893 2.06308 A2 2.02030 0.00680 0.03517 0.02783 0.05899 2.07929 A3 2.16056 -0.00074 -0.00626 -0.00969 -0.01980 2.14075 A4 1.80350 -0.00640 -0.01670 -0.05040 -0.06585 1.73764 A5 2.07350 -0.00084 0.00342 0.00327 0.00405 2.07755 A6 2.01872 0.00441 0.00336 0.03275 0.03380 2.05253 A7 1.76421 0.00171 -0.01846 -0.01568 -0.03661 1.72761 A8 1.66231 0.00056 0.01446 0.01129 0.02836 1.69067 A9 2.03809 -0.00110 0.00607 -0.00352 0.00309 2.04118 A10 1.94125 -0.00643 -0.03130 -0.08931 -0.11911 1.82214 A11 1.98966 0.00347 0.03455 0.05500 0.06324 2.05290 A12 1.92050 0.00680 0.04334 0.06517 0.09787 2.01837 A13 1.90784 -0.00518 -0.06396 -0.07720 -0.13776 1.77007 A14 1.72961 -0.00108 -0.01510 -0.01374 -0.02216 1.70744 A15 1.95831 0.00146 0.02766 0.04610 0.05914 2.01745 A16 2.01468 0.00337 0.02419 0.01925 0.04039 2.05507 A17 2.17085 -0.00077 0.00813 -0.02265 -0.01312 2.15773 A18 2.09766 -0.00260 -0.03232 0.00339 -0.02741 2.07025 A19 1.98290 -0.01152 -0.08625 -0.08422 -0.16994 1.81296 A20 1.86530 -0.00020 -0.01362 0.01039 -0.00026 1.86504 A21 1.52519 0.01417 0.17066 0.02894 0.20164 1.72683 A22 2.08798 0.00718 0.04382 0.03112 0.06585 2.15384 A23 1.97885 -0.00169 -0.00469 -0.00585 0.00297 1.98181 A24 1.94166 -0.00694 -0.08438 0.01428 -0.07216 1.86949 A25 1.84043 0.00599 0.00518 0.01054 0.00953 1.84997 A26 2.25406 -0.02193 -0.16779 -0.13943 -0.29892 1.95514 A27 1.75763 0.00305 0.05103 -0.02216 0.02404 1.78167 A28 1.91944 0.01082 0.11119 0.10542 0.21103 2.13048 A29 1.77037 0.00746 0.07662 0.03735 0.10861 1.87897 A30 1.85948 0.00012 -0.01790 0.03562 -0.02388 1.83560 A31 1.90542 -0.00051 -0.00892 0.01593 0.00590 1.91132 A32 1.90055 -0.00055 -0.00806 -0.00390 -0.00935 1.89120 A33 1.93666 0.00297 0.03877 -0.00234 0.03418 1.97084 A34 1.86692 0.00025 0.00326 -0.00956 -0.00690 1.86002 A35 1.92759 -0.00156 -0.00984 0.00329 -0.00468 1.92291 A36 1.92514 -0.00070 -0.01652 -0.00356 -0.02118 1.90397 A37 1.98175 -0.00446 -0.02653 0.00825 -0.02218 1.95957 A38 1.99389 -0.00242 -0.02399 -0.04189 -0.06488 1.92902 A39 1.76765 0.00901 0.09904 0.04127 0.14050 1.90815 A40 1.93549 0.00149 0.00119 -0.00715 -0.01015 1.92534 A41 1.91598 -0.00124 -0.02932 0.00793 -0.02182 1.89417 A42 1.85625 -0.00162 -0.01165 -0.00274 -0.01267 1.84357 A43 1.87331 0.00046 0.06680 -0.03655 0.02953 1.90283 A44 1.91065 0.00303 0.01743 -0.04460 -0.02527 1.88537 A45 1.85708 -0.00193 -0.03981 0.04175 -0.00433 1.85275 A46 1.92227 0.00032 0.03245 -0.04093 -0.00959 1.91268 A47 1.91865 -0.00356 -0.01456 -0.03896 -0.05009 1.86856 A48 1.89704 -0.00098 -0.00281 -0.01263 -0.01479 1.88224 A49 1.93252 0.00104 0.00482 -0.00300 0.00313 1.93565 A50 1.93469 0.00486 0.01882 0.05275 0.07138 2.00608 D1 -1.16570 0.00204 0.01277 0.01528 0.02726 -1.13845 D2 -3.10019 0.00468 0.04540 0.06727 0.11276 -2.98743 D3 0.62493 0.00075 0.02171 0.01240 0.03425 0.65918 D4 2.12399 -0.00290 -0.04615 -0.08279 -0.13294 1.99105 D5 0.18950 -0.00027 -0.01352 -0.03080 -0.04744 0.14206 D6 -2.36856 -0.00420 -0.03721 -0.08567 -0.12595 -2.49452 D7 0.17424 -0.00399 -0.05053 -0.07812 -0.12860 0.04564 D8 -2.96817 -0.00431 -0.05047 -0.09549 -0.14602 -3.11419 D9 -3.12795 0.00199 0.01784 0.03159 0.04456 -3.08339 D10 0.01282 0.00168 0.01790 0.01422 0.02714 0.03996 D11 -2.93303 0.00183 -0.02270 0.01867 0.00177 -2.93127 D12 1.00887 0.00185 0.00591 0.03761 0.04149 1.05036 D13 -0.93585 0.00477 0.04504 0.01301 0.04828 -0.88757 D14 -0.77872 -0.00089 -0.03358 -0.00393 -0.02913 -0.80785 D15 -3.12000 -0.00087 -0.00497 0.01501 0.01059 -3.10941 D16 1.21846 0.00205 0.03415 -0.00958 0.01738 1.23585 D17 1.29152 -0.00152 -0.02709 -0.00782 -0.02653 1.26499 D18 -1.04976 -0.00150 0.00151 0.01112 0.01320 -1.03656 D19 -2.99448 0.00141 0.04064 -0.01348 0.01999 -2.97449 D20 -0.58249 -0.00031 -0.01408 0.00043 -0.01444 -0.59693 D21 -2.82573 0.00389 0.03279 0.04138 0.07091 -2.75481 D22 1.47000 0.00157 -0.00123 0.03811 0.03624 1.50624 D23 1.29407 -0.00620 -0.02455 -0.04273 -0.06574 1.22833 D24 -0.94917 -0.00200 0.02232 -0.00178 0.01962 -0.92955 D25 -2.93662 -0.00432 -0.01170 -0.00504 -0.01506 -2.95168 D26 3.13048 -0.00419 -0.03636 -0.05531 -0.09135 3.03913 D27 0.88724 0.00001 0.01051 -0.01436 -0.00600 0.88124 D28 -1.10022 -0.00231 -0.02351 -0.01762 -0.04067 -1.14088 D29 0.93992 0.00541 0.05818 0.08971 0.14551 1.08543 D30 -2.20089 0.00571 0.05811 0.10632 0.16203 -2.03886 D31 3.10660 -0.00399 -0.02635 -0.04280 -0.07669 3.02991 D32 -0.03420 -0.00370 -0.02643 -0.02620 -0.06018 -0.09438 D33 -0.95895 0.00640 0.06840 0.11746 0.19055 -0.76841 D34 2.18343 0.00670 0.06833 0.13406 0.20706 2.39048 D35 -0.83944 -0.00524 -0.03169 -0.02799 -0.05414 -0.89358 D36 3.12245 -0.00711 -0.03712 -0.06514 -0.09555 3.02690 D37 0.99600 0.00541 0.06750 0.00744 0.07539 1.07140 D38 -3.05177 -0.00120 -0.00259 0.02332 0.01671 -3.03506 D39 0.91012 -0.00306 -0.00802 -0.01383 -0.02470 0.88542 D40 -1.21633 0.00945 0.09661 0.05874 0.14624 -1.07008 D41 1.18077 -0.00043 -0.00179 0.00627 0.00433 1.18511 D42 -1.14053 -0.00230 -0.00722 -0.03088 -0.03708 -1.17760 D43 3.01621 0.01022 0.09740 0.04170 0.13386 -3.13311 D44 3.04645 -0.00554 -0.04449 -0.09035 -0.13869 2.90777 D45 -1.20416 -0.00582 -0.05015 -0.09511 -0.14889 -1.35304 D46 0.91800 -0.00517 -0.05131 -0.10361 -0.15991 0.75810 D47 1.01037 -0.00024 -0.01807 -0.00683 -0.02509 0.98528 D48 3.04294 -0.00053 -0.02373 -0.01159 -0.03529 3.00765 D49 -1.11808 0.00013 -0.02489 -0.02008 -0.04631 -1.16440 D50 -1.00171 0.00570 0.05234 0.07149 0.12467 -0.87705 D51 1.03086 0.00541 0.04667 0.06674 0.11446 1.14533 D52 -3.13017 0.00607 0.04551 0.05824 0.10344 -3.02672 D53 -0.08423 0.00006 0.00020 -0.00671 -0.00646 -0.09068 D54 2.40951 -0.01512 -0.12677 -0.09539 -0.23507 2.17444 D55 -1.91030 -0.00743 -0.08006 0.00150 -0.07665 -1.98695 D56 -2.36798 0.01063 0.10050 0.07761 0.18288 -2.18510 D57 0.12576 -0.00454 -0.02647 -0.01108 -0.04574 0.08002 D58 2.08913 0.00315 0.02024 0.08582 0.11268 2.20181 D59 1.55345 0.01360 0.16095 0.03475 0.19301 1.74647 D60 -2.23600 -0.00158 0.03399 -0.05393 -0.03560 -2.27160 D61 -0.27262 0.00611 0.08069 0.04296 0.12281 -0.14981 D62 1.95788 0.00013 0.00934 -0.02521 -0.02560 1.93228 D63 -2.32427 -0.00635 -0.01219 -0.10551 -0.11596 -2.44023 D64 0.08866 -0.00473 -0.04512 -0.04877 -0.09075 -0.00209 D65 -1.53603 -0.01277 -0.10166 -0.05216 -0.16121 -1.69724 D66 0.35503 -0.00363 -0.06627 -0.03721 -0.10905 0.24598 D67 2.36331 0.01151 0.08004 0.10788 0.17909 2.54240 D68 -0.17282 0.00381 0.04330 0.04510 0.08533 -0.08749 D69 2.10000 -0.00210 -0.01358 -0.01253 -0.02756 2.07244 D70 -2.13711 -0.00396 -0.04568 -0.01532 -0.06162 -2.19873 D71 -2.28828 0.00352 0.03531 0.02433 0.05756 -2.23072 D72 -0.01546 -0.00239 -0.02156 -0.03330 -0.05532 -0.07078 D73 2.03061 -0.00425 -0.05366 -0.03609 -0.08938 1.94123 D74 1.93486 0.00461 0.04789 0.03628 0.08150 2.01637 D75 -2.07550 -0.00130 -0.00898 -0.02135 -0.03138 -2.10688 D76 -0.02943 -0.00316 -0.04108 -0.02414 -0.06544 -0.09487 D77 0.13810 0.00029 -0.01820 0.02862 0.01281 0.15092 D78 2.19115 -0.00181 -0.02655 0.01589 -0.01194 2.17922 D79 -1.95530 0.00214 0.00865 0.02904 0.03763 -1.91766 D80 -0.32143 0.00339 0.07466 0.00856 0.07791 -0.24353 D81 -2.39114 0.00457 0.05974 0.04050 0.09889 -2.29225 D82 1.76295 -0.00149 0.03521 -0.01490 0.01725 1.78020 Item Value Threshold Converged? Maximum Force 0.023518 0.000450 NO RMS Force 0.005584 0.000300 NO Maximum Displacement 0.378210 0.001800 NO RMS Displacement 0.109215 0.001200 NO Predicted change in Energy=-3.563414D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.013696 -0.633050 1.672067 2 6 0 1.391905 -1.335205 0.484355 3 6 0 1.086649 1.351159 0.348630 4 6 0 0.888070 0.730323 1.606421 5 1 0 0.826408 -1.197426 2.585023 6 1 0 0.631538 1.348784 2.453741 7 6 0 -0.384061 -0.924214 -0.766385 8 1 0 -0.275448 -1.593305 -1.593866 9 6 0 -0.473480 0.527383 -0.911640 10 1 0 -0.507084 1.004434 -1.876523 11 1 0 0.883096 2.416064 0.274640 12 1 0 1.355521 -2.413763 0.479494 13 6 0 2.274531 0.856858 -0.444562 14 1 0 2.200407 1.221404 -1.487385 15 1 0 3.192093 1.307723 -0.016555 16 6 0 2.411493 -0.677439 -0.426560 17 1 0 2.333024 -1.079983 -1.447667 18 1 0 3.445880 -0.939246 -0.076848 19 8 0 -1.387812 -1.312638 0.144024 20 8 0 -1.656869 0.957194 -0.241275 21 6 0 -2.117134 -0.124016 0.585324 22 1 0 -3.189883 -0.259072 0.395973 23 1 0 -1.850102 0.045859 1.637808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430638 0.000000 3 C 2.386187 2.707056 0.000000 4 C 1.370721 2.404015 1.416654 0.000000 5 H 1.089535 2.179811 3.400656 2.162794 0.000000 6 H 2.164422 3.414738 2.153746 1.079932 2.557028 7 C 2.825694 2.210727 2.929773 3.160066 3.573767 8 H 3.640096 2.676879 3.781332 4.122482 4.339807 9 C 3.199037 2.982900 2.168154 2.869779 4.109906 10 H 4.193640 3.828030 2.758897 3.761980 5.150901 11 H 3.356628 3.791423 1.086707 2.148346 4.289335 12 H 2.170256 1.079182 3.776778 3.372499 2.488511 13 C 2.879175 2.539106 1.511473 2.478874 3.936436 14 H 3.850898 3.328316 2.151336 3.396326 4.931848 15 H 3.370973 3.236767 2.137321 2.876798 4.317458 16 C 2.521912 1.517229 2.543883 2.904415 3.442748 17 H 3.416594 2.164152 3.269646 3.833087 4.306539 18 H 3.011308 2.165767 3.315563 3.487585 3.743508 19 O 2.926430 2.800564 3.641515 3.389975 3.297654 20 O 3.649887 3.882867 2.833741 3.153120 4.335553 21 C 3.352942 3.713560 3.535023 3.286911 3.716913 22 H 4.408894 4.707297 4.569880 4.367354 4.669372 23 H 2.943371 3.707884 3.462701 2.822599 3.099465 6 7 8 9 10 6 H 0.000000 7 C 4.070279 0.000000 8 H 5.085434 1.069675 0.000000 9 C 3.636145 1.461584 2.236508 0.000000 10 H 4.490682 2.228727 2.623318 1.076896 0.000000 11 H 2.439436 3.721140 4.572591 2.610494 2.924518 12 H 4.310285 2.607128 2.762614 3.732404 4.550185 13 C 3.367726 3.216193 3.718413 2.806827 3.132040 14 H 4.243825 3.435548 3.750171 2.821847 2.743905 15 H 3.558158 4.281666 4.788290 3.853120 4.151552 16 C 3.945878 2.826924 3.069376 3.163853 3.667313 17 H 4.900505 2.805523 2.662518 3.278325 3.548933 18 H 4.422611 3.891546 4.071538 4.267231 4.758429 19 O 4.061494 1.409693 2.082400 2.310001 3.197986 20 O 3.557142 2.331412 3.200449 1.426372 1.999568 21 C 3.635287 2.339012 3.209281 2.316640 3.150611 22 H 4.628484 3.109040 3.772740 3.115639 3.736053 23 H 2.919229 2.978332 3.950964 2.937114 3.882407 11 12 13 14 15 11 H 0.000000 12 H 4.857199 0.000000 13 C 2.210083 3.520713 0.000000 14 H 2.503449 4.218635 1.107189 0.000000 15 H 2.577729 4.179536 1.108328 1.776017 0.000000 16 C 3.521000 2.225046 1.540503 2.185294 2.172167 17 H 4.158243 2.539376 2.181971 2.305547 2.913284 18 H 4.236687 2.617884 2.175606 2.865175 2.262060 19 O 4.367757 2.975045 4.297197 4.685956 5.278978 20 O 2.974205 4.577921 3.937931 4.062164 4.866807 21 C 3.943337 4.160946 4.616221 4.974679 5.531729 22 H 4.874447 5.030941 5.640179 5.898650 6.584424 23 H 3.866067 4.203267 4.691118 5.249321 5.454627 16 17 18 19 20 16 C 0.000000 17 H 1.100390 0.000000 18 H 1.122852 1.771271 0.000000 19 O 3.894067 4.053668 4.853121 0.000000 20 O 4.388386 4.639475 5.446244 2.317970 0.000000 21 C 4.673184 4.985061 5.661289 1.462696 1.436706 22 H 5.676883 5.880085 6.687267 2.102603 2.058038 23 H 4.790195 5.318480 5.653133 2.071381 2.097337 21 22 23 21 C 0.000000 22 H 1.097672 0.000000 23 H 1.099039 1.852066 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 0.755938 -0.868844 1.361740 2 6 0 1.081622 -1.362601 0.059105 3 6 0 0.891224 1.314921 0.409501 4 6 0 0.688629 0.488304 1.542006 5 1 0 0.560830 -1.578964 2.164702 6 1 0 0.474672 0.955592 2.491805 7 6 0 -0.697140 -0.665312 -1.053149 8 1 0 -0.632783 -1.180052 -1.988619 9 6 0 -0.725883 0.791326 -0.936495 10 1 0 -0.756166 1.433593 -1.800371 11 1 0 0.732927 2.383189 0.530653 12 1 0 0.998225 -2.420736 -0.135905 13 6 0 2.041882 0.923158 -0.488862 14 1 0 1.964813 1.470299 -1.448323 15 1 0 2.985814 1.253838 -0.011334 16 6 0 2.112207 -0.594005 -0.746587 17 1 0 1.997789 -0.804767 -1.820526 18 1 0 3.140381 -0.954709 -0.475387 19 8 0 -1.700187 -1.169626 -0.200624 20 8 0 -1.877089 1.141388 -0.170518 21 6 0 -2.368939 -0.050683 0.462864 22 1 0 -3.449808 -0.107227 0.280077 23 1 0 -2.075731 -0.081746 1.521614 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9055157 1.0434496 0.9777994 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 378.9441152194 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone Preopt TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999395 0.026993 0.020929 -0.006575 Ang= 3.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = 0.160958650929E-01 A.U. after 18 cycles NFock= 17 Conv=0.35D-08 -V/T= 1.0004 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 0.008295367 -0.013106009 -0.006312987 2 6 -0.023083534 0.014748872 -0.014864581 3 6 -0.015371758 -0.006191361 -0.024557777 4 6 -0.002484782 0.001992050 -0.000363212 5 1 -0.003770884 0.001147977 -0.002337824 6 1 -0.006290200 -0.001078263 0.002958048 7 6 0.013958778 0.023568763 0.027388211 8 1 0.007864407 -0.006249012 0.005679604 9 6 0.009863084 -0.009258355 0.025453488 10 1 0.014828662 0.007921304 0.002857100 11 1 -0.004246828 -0.000244547 -0.004830796 12 1 -0.000986455 -0.001914563 -0.002045530 13 6 -0.005198477 0.000397866 -0.006958226 14 1 0.001701728 -0.000141153 -0.000113492 15 1 0.000241200 0.001241090 -0.000218740 16 6 -0.001205457 -0.003260920 0.005426829 17 1 -0.000150511 -0.001471905 -0.001953180 18 1 -0.006791315 -0.000402097 -0.000942106 19 8 -0.001820532 -0.002877347 -0.004869215 20 8 0.008917210 0.000248272 0.001060958 21 6 0.003648680 -0.004455345 0.001703771 22 1 0.001179553 -0.001869425 -0.001529403 23 1 0.000902065 0.001254107 -0.000630940 ------------------------------------------------------------------- Cartesian Forces: Max 0.027388211 RMS 0.008807720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044137055 RMS 0.005615335 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.08D-02 DEPred=-3.56D-02 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.05D+00 DXNew= 8.4853D-01 3.1368D+00 Trust test= 1.15D+00 RLast= 1.05D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00486 0.00847 0.01397 0.01714 0.01953 Eigenvalues --- 0.02101 0.02175 0.02861 0.03251 0.03416 Eigenvalues --- 0.03536 0.03652 0.04246 0.04595 0.04902 Eigenvalues --- 0.05110 0.05806 0.06287 0.06440 0.07255 Eigenvalues --- 0.07709 0.08011 0.08196 0.08327 0.08483 Eigenvalues --- 0.09916 0.10229 0.10435 0.10859 0.11554 Eigenvalues --- 0.11656 0.12574 0.12750 0.15758 0.15963 Eigenvalues --- 0.16122 0.19605 0.22299 0.24520 0.25997 Eigenvalues --- 0.29068 0.30207 0.31706 0.33719 0.33896 Eigenvalues --- 0.33969 0.34007 0.34011 0.34098 0.34316 Eigenvalues --- 0.34357 0.34376 0.34641 0.35205 0.35312 Eigenvalues --- 0.36400 0.39197 0.41439 0.46573 0.52399 Eigenvalues --- 0.605321000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.34049109D-02 EMin= 4.85816941D-03 Quartic linear search produced a step of 0.47208. Iteration 1 RMS(Cart)= 0.06831625 RMS(Int)= 0.00645623 Iteration 2 RMS(Cart)= 0.00557413 RMS(Int)= 0.00449518 Iteration 3 RMS(Cart)= 0.00002846 RMS(Int)= 0.00449505 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00449505 Iteration 1 RMS(Cart)= 0.00039679 RMS(Int)= 0.00015768 Iteration 2 RMS(Cart)= 0.00010501 RMS(Int)= 0.00017237 Iteration 3 RMS(Cart)= 0.00002790 RMS(Int)= 0.00018064 Iteration 4 RMS(Cart)= 0.00000741 RMS(Int)= 0.00018308 Iteration 5 RMS(Cart)= 0.00000197 RMS(Int)= 0.00018375 Iteration 6 RMS(Cart)= 0.00000052 RMS(Int)= 0.00018393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70351 -0.01140 -0.00809 -0.03472 -0.04245 2.66107 R2 2.59029 0.00485 0.01509 0.01502 0.02963 2.61991 R3 2.05892 -0.00191 -0.00006 -0.00589 -0.00595 2.05298 R4 4.17767 -0.03817 0.00000 0.00000 0.00000 4.17767 R5 2.03936 0.00196 -0.00891 0.01056 0.00165 2.04101 R6 2.86715 -0.00642 0.00407 -0.02498 -0.01938 2.84777 R7 2.67709 0.00489 -0.04786 0.03613 -0.01242 2.66466 R8 4.09722 -0.04414 0.00000 0.00000 0.00000 4.09722 R9 2.05358 0.00088 -0.00256 0.00280 0.00024 2.05381 R10 2.85627 -0.00060 -0.02439 0.00770 -0.01733 2.83894 R11 2.04078 0.00320 -0.00254 0.01196 0.00942 2.05020 R12 2.02139 0.00031 -0.01918 0.00945 -0.00973 2.01166 R13 2.76199 -0.01205 -0.02302 -0.04924 -0.07103 2.69096 R14 2.66393 -0.00446 0.03646 -0.01454 0.02223 2.68617 R15 2.03504 0.00049 -0.01396 0.00780 -0.00616 2.02888 R16 2.69545 -0.00664 -0.01219 -0.00766 -0.01868 2.67678 R17 2.09228 -0.00005 0.00684 -0.00315 0.00369 2.09598 R18 2.09444 0.00062 0.00942 -0.00117 0.00825 2.10269 R19 2.91113 0.00170 -0.00517 0.01176 0.00769 2.91882 R20 2.07944 0.00236 0.00198 0.00873 0.01071 2.09014 R21 2.12188 -0.00646 0.01299 -0.02611 -0.01312 2.10877 R22 2.76409 -0.00678 0.01441 -0.00899 0.00360 2.76770 R23 2.71498 0.00051 0.00746 0.01156 0.01729 2.73227 R24 2.07430 -0.00066 -0.00263 0.00085 -0.00178 2.07252 R25 2.07688 -0.00019 -0.00205 0.00123 -0.00082 2.07606 A1 2.06308 -0.00018 -0.01366 0.00901 -0.00906 2.05402 A2 2.07929 0.00073 0.02785 -0.00640 0.01548 2.09477 A3 2.14075 -0.00058 -0.00935 -0.00335 -0.01748 2.12327 A4 1.73764 -0.00285 -0.03109 -0.01348 -0.04179 1.69586 A5 2.07755 -0.00107 0.00191 0.00704 0.00582 2.08337 A6 2.05253 0.00458 0.01596 0.02128 0.03474 2.08726 A7 1.72761 0.00178 -0.01728 -0.01016 -0.02969 1.69792 A8 1.69067 -0.00190 0.01339 -0.01958 -0.00441 1.68625 A9 2.04118 -0.00202 0.00146 -0.00701 -0.00578 2.03541 A10 1.82214 -0.00518 -0.05623 -0.03364 -0.08783 1.73431 A11 2.05290 0.00132 0.02986 0.02381 0.03073 2.08363 A12 2.01837 0.00311 0.04620 0.01754 0.05392 2.07228 A13 1.77007 0.00016 -0.06504 -0.02287 -0.08441 1.68567 A14 1.70744 -0.00114 -0.01046 -0.01917 -0.02590 1.68154 A15 2.01745 -0.00048 0.02792 0.00698 0.02319 2.04064 A16 2.05507 -0.00284 0.01907 -0.00587 0.01177 2.06684 A17 2.15773 -0.00149 -0.00619 -0.01897 -0.02620 2.13153 A18 2.07025 0.00429 -0.01294 0.02364 0.00992 2.08017 A19 1.81296 -0.00644 -0.08022 -0.07145 -0.14963 1.66334 A20 1.86504 0.00199 -0.00012 0.00222 0.00135 1.86639 A21 1.72683 -0.00095 0.09519 -0.00356 0.09259 1.81942 A22 2.15384 0.00222 0.03109 0.03182 0.05556 2.20940 A23 1.98181 -0.00279 0.00140 -0.01733 -0.00950 1.97232 A24 1.86949 0.00485 -0.03407 0.04380 0.00830 1.87780 A25 1.84997 0.00555 0.00450 0.01585 0.01895 1.86892 A26 1.95514 -0.01109 -0.14112 -0.09537 -0.22532 1.72982 A27 1.78167 -0.00155 0.01135 -0.00848 0.00087 1.78254 A28 2.13048 0.00383 0.09962 0.03065 0.11657 2.24705 A29 1.87897 -0.00083 0.05127 -0.01771 0.02857 1.90754 A30 1.83560 0.00335 -0.01127 0.07148 0.03263 1.86823 A31 1.91132 0.00239 0.00278 0.01623 0.01892 1.93024 A32 1.89120 0.00060 -0.00441 -0.00634 -0.00897 1.88223 A33 1.97084 -0.00419 0.01614 -0.01056 0.00276 1.97360 A34 1.86002 -0.00123 -0.00326 -0.00899 -0.01267 1.84735 A35 1.92291 0.00006 -0.00221 0.00041 -0.00049 1.92243 A36 1.90397 0.00254 -0.01000 0.00913 -0.00094 1.90303 A37 1.95957 0.00245 -0.01047 0.01674 0.00463 1.96420 A38 1.92902 -0.00061 -0.03063 0.00706 -0.02296 1.90605 A39 1.90815 -0.00262 0.06633 -0.04427 0.02178 1.92993 A40 1.92534 -0.00176 -0.00479 0.00249 -0.00387 1.92147 A41 1.89417 0.00206 -0.01030 0.01607 0.00503 1.89920 A42 1.84357 0.00038 -0.00598 0.00036 -0.00469 1.83888 A43 1.90283 -0.00317 0.01394 -0.02706 -0.01355 1.88928 A44 1.88537 -0.00051 -0.01193 0.00580 -0.00481 1.88056 A45 1.85275 -0.00024 -0.00204 0.00157 -0.00397 1.84878 A46 1.91268 -0.00207 -0.00453 -0.01540 -0.02116 1.89153 A47 1.86856 0.00093 -0.02365 0.01965 -0.00142 1.86713 A48 1.88224 0.00056 -0.00698 0.00734 0.00025 1.88249 A49 1.93565 -0.00088 0.00148 -0.01305 -0.01041 1.92524 A50 2.00608 0.00152 0.03370 -0.00031 0.03332 2.03940 D1 -1.13845 0.00191 0.01287 0.00260 0.01533 -1.12312 D2 -2.98743 0.00194 0.05323 0.02078 0.07441 -2.91302 D3 0.65918 -0.00060 0.01617 -0.02174 -0.00512 0.65406 D4 1.99105 -0.00120 -0.06276 -0.06460 -0.12969 1.86135 D5 0.14206 -0.00118 -0.02240 -0.04642 -0.07061 0.07144 D6 -2.49452 -0.00372 -0.05946 -0.08895 -0.15014 -2.64466 D7 0.04564 -0.00154 -0.06071 -0.01724 -0.07716 -0.03152 D8 -3.11419 -0.00365 -0.06893 -0.09539 -0.16324 3.00576 D9 -3.08339 0.00168 0.02103 0.05250 0.07013 -3.01327 D10 0.03996 -0.00043 0.01281 -0.02565 -0.01595 0.02401 D11 -2.93127 0.00326 0.00083 0.00630 0.01175 -2.91952 D12 1.05036 0.00343 0.01959 0.01147 0.02960 1.07997 D13 -0.88757 -0.00202 0.02279 -0.03524 -0.01831 -0.90588 D14 -0.80785 0.00183 -0.01375 0.00682 -0.00060 -0.80845 D15 -3.10941 0.00200 0.00500 0.01198 0.01725 -3.09215 D16 1.23585 -0.00345 0.00821 -0.03472 -0.03066 1.20519 D17 1.26499 -0.00034 -0.01252 -0.00756 -0.01384 1.25115 D18 -1.03656 -0.00017 0.00623 -0.00240 0.00401 -1.03255 D19 -2.97449 -0.00562 0.00944 -0.04910 -0.04390 -3.01840 D20 -0.59693 -0.00012 -0.00682 0.02544 0.01759 -0.57934 D21 -2.75481 0.00085 0.03348 0.00489 0.03604 -2.71877 D22 1.50624 0.00227 0.01711 0.02636 0.04242 1.54866 D23 1.22833 -0.00332 -0.03103 0.00419 -0.02503 1.20330 D24 -0.92955 -0.00235 0.00926 -0.01637 -0.00658 -0.93613 D25 -2.95168 -0.00093 -0.00711 0.00510 -0.00020 -2.95188 D26 3.03913 -0.00283 -0.04312 -0.02006 -0.06277 2.97636 D27 0.88124 -0.00186 -0.00283 -0.04062 -0.04431 0.83693 D28 -1.14088 -0.00043 -0.01920 -0.01914 -0.03794 -1.17882 D29 1.08543 -0.00030 0.06869 0.01198 0.07667 1.16210 D30 -2.03886 0.00176 0.07649 0.08654 0.16055 -1.87832 D31 3.02991 -0.00290 -0.03621 -0.02693 -0.06882 2.96109 D32 -0.09438 -0.00084 -0.02841 0.04764 0.01506 -0.07932 D33 -0.76841 0.00275 0.08995 0.04682 0.13974 -0.62866 D34 2.39048 0.00481 0.09775 0.12139 0.22362 2.61411 D35 -0.89358 -0.00048 -0.02556 -0.00037 -0.02097 -0.91455 D36 3.02690 -0.00140 -0.04511 0.02241 -0.02198 3.00492 D37 1.07140 -0.00005 0.03559 -0.01763 0.01787 1.08927 D38 -3.03506 0.00009 0.00789 -0.00321 0.00331 -3.03174 D39 0.88542 -0.00084 -0.01166 0.01956 0.00231 0.88773 D40 -1.07008 0.00051 0.06904 -0.02047 0.04216 -1.02793 D41 1.18511 0.00090 0.00205 0.00129 0.00467 1.18978 D42 -1.17760 -0.00003 -0.01750 0.02406 0.00367 -1.17393 D43 -3.13311 0.00132 0.06320 -0.01598 0.04352 -3.08959 D44 2.90777 -0.00389 -0.06547 -0.03317 -0.10152 2.80625 D45 -1.35304 -0.00372 -0.07029 -0.03862 -0.11150 -1.46454 D46 0.75810 -0.00279 -0.07549 -0.03826 -0.11711 0.64099 D47 0.98528 0.00173 -0.01185 0.01081 -0.00019 0.98509 D48 3.00765 0.00189 -0.01666 0.00536 -0.01017 2.99748 D49 -1.16440 0.00282 -0.02186 0.00572 -0.01578 -1.18017 D50 -0.87705 0.00229 0.05885 0.04538 0.10445 -0.77260 D51 1.14533 0.00246 0.05404 0.03993 0.09447 1.23980 D52 -3.02672 0.00339 0.04883 0.04028 0.08886 -2.93786 D53 -0.09068 -0.00030 -0.00305 0.00088 -0.00199 -0.09267 D54 2.17444 -0.00745 -0.11097 -0.09621 -0.21945 1.95499 D55 -1.98695 -0.00062 -0.03619 0.01083 -0.02398 -2.01094 D56 -2.18510 0.00525 0.08633 0.07580 0.16794 -2.01716 D57 0.08002 -0.00190 -0.02159 -0.02129 -0.04952 0.03050 D58 2.20181 0.00493 0.05319 0.08576 0.14595 2.34776 D59 1.74647 0.00136 0.09112 0.01523 0.10678 1.85324 D60 -2.27160 -0.00578 -0.01681 -0.08187 -0.11068 -2.38228 D61 -0.14981 0.00105 0.05798 0.02518 0.08479 -0.06502 D62 1.93228 0.00187 -0.01208 -0.00045 -0.01338 1.91890 D63 -2.44023 -0.00683 -0.05474 -0.08910 -0.14028 -2.58051 D64 -0.00209 -0.00129 -0.04284 -0.01398 -0.05671 -0.05880 D65 -1.69724 -0.00618 -0.07610 -0.03632 -0.11373 -1.81097 D66 0.24598 -0.00098 -0.05148 -0.02864 -0.08164 0.16434 D67 2.54240 0.00544 0.08455 0.04531 0.12149 2.66389 D68 -0.08749 0.00004 0.04028 -0.00248 0.03609 -0.05140 D69 2.07244 -0.00029 -0.01301 0.02056 0.00689 2.07933 D70 -2.19873 0.00037 -0.02909 0.03147 0.00200 -2.19672 D71 -2.23072 -0.00012 0.02717 -0.01634 0.00979 -2.22093 D72 -0.07078 -0.00046 -0.02612 0.00670 -0.01942 -0.09020 D73 1.94123 0.00020 -0.04220 0.01762 -0.02430 1.91693 D74 2.01637 -0.00016 0.03848 -0.01104 0.02589 2.04226 D75 -2.10688 -0.00050 -0.01481 0.01200 -0.00332 -2.11020 D76 -0.09487 0.00017 -0.03089 0.02292 -0.00820 -0.10307 D77 0.15092 0.00069 0.00605 -0.00239 0.00537 0.15628 D78 2.17922 0.00018 -0.00564 -0.00061 -0.00670 2.17251 D79 -1.91766 0.00137 0.01777 0.00217 0.02007 -1.89759 D80 -0.24353 -0.00006 0.03678 0.01628 0.04885 -0.19467 D81 -2.29225 0.00219 0.04668 0.02972 0.07520 -2.21705 D82 1.78020 0.00046 0.00814 0.03381 0.03976 1.81997 Item Value Threshold Converged? Maximum Force 0.014587 0.000450 NO RMS Force 0.003085 0.000300 NO Maximum Displacement 0.332500 0.001800 NO RMS Displacement 0.070464 0.001200 NO Predicted change in Energy=-1.197792D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.047905 -0.648806 1.666267 2 6 0 1.442362 -1.328665 0.497869 3 6 0 1.140494 1.362869 0.356334 4 6 0 0.875352 0.724429 1.585324 5 1 0 0.748383 -1.210133 2.546857 6 1 0 0.455586 1.302317 2.401958 7 6 0 -0.372393 -0.907358 -0.692291 8 1 0 -0.152902 -1.612242 -1.459216 9 6 0 -0.454262 0.506861 -0.837355 10 1 0 -0.338586 1.099071 -1.725387 11 1 0 0.852340 2.402194 0.222260 12 1 0 1.380115 -2.406440 0.465604 13 6 0 2.272638 0.856168 -0.491256 14 1 0 2.157739 1.197509 -1.540295 15 1 0 3.211804 1.323881 -0.120716 16 6 0 2.422839 -0.680394 -0.445204 17 1 0 2.289679 -1.105697 -1.457501 18 1 0 3.470731 -0.931047 -0.154769 19 8 0 -1.444069 -1.315791 0.147493 20 8 0 -1.611441 0.979489 -0.171019 21 6 0 -2.157645 -0.117896 0.595734 22 1 0 -3.215153 -0.223816 0.325038 23 1 0 -1.929079 0.011325 1.662502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408175 0.000000 3 C 2.402360 2.712105 0.000000 4 C 1.386398 2.391496 1.410079 0.000000 5 H 1.086389 2.166566 3.401835 2.164069 0.000000 6 H 2.167709 3.394311 2.158088 1.084919 2.533601 7 C 2.765301 2.210728 2.922734 3.067103 3.440914 8 H 3.484077 2.540761 3.717578 3.973231 4.125849 9 C 3.140095 2.957898 2.168154 2.772108 3.980869 10 H 4.059648 3.742799 2.567261 3.546097 4.976544 11 H 3.381124 3.787267 1.086832 2.161798 4.296914 12 H 2.154352 1.080054 3.778499 3.363168 2.482307 13 C 2.901693 2.537956 1.502300 2.506382 3.977824 14 H 3.862985 3.323768 2.158549 3.411425 4.948519 15 H 3.430344 3.248010 2.125893 2.954475 4.427822 16 C 2.519871 1.506976 2.542006 2.913981 3.469417 17 H 3.392445 2.142693 3.271765 3.822103 4.292014 18 H 3.043997 2.167560 3.309574 3.536172 3.845497 19 O 2.993573 2.907648 3.728110 3.407281 3.251916 20 O 3.619266 3.885961 2.828114 3.055149 4.213083 21 C 3.421031 3.799419 3.623216 3.299676 3.666723 22 H 4.489228 4.789886 4.635753 4.384029 4.649615 23 H 3.049298 3.810322 3.599309 2.894703 3.072922 6 7 8 9 10 6 H 0.000000 7 C 3.891348 0.000000 8 H 4.875816 1.064525 0.000000 9 C 3.457415 1.423995 2.228930 0.000000 10 H 4.207968 2.257031 2.730668 1.073636 0.000000 11 H 2.473505 3.645477 4.466942 2.534221 2.628642 12 H 4.284752 2.580553 2.585696 3.681028 4.476939 13 C 3.445492 3.185377 3.593500 2.770882 2.898374 14 H 4.295308 3.398698 3.638728 2.791714 2.505112 15 H 3.736453 4.260468 4.661936 3.823759 3.902663 16 C 3.988428 2.815295 2.920788 3.137047 3.525738 17 H 4.904881 2.776961 2.494553 3.242551 3.441009 18 H 4.540469 3.880605 3.911052 4.235454 4.593377 19 O 3.942815 1.421458 2.082429 2.296019 3.249820 20 O 3.316177 2.316712 3.240965 1.416490 2.012590 21 C 3.479716 2.338671 3.236493 2.312051 3.190233 22 H 4.485198 3.095718 3.806399 3.083434 3.772123 23 H 2.810709 2.968552 3.941561 2.944474 3.897519 11 12 13 14 15 11 H 0.000000 12 H 4.843627 0.000000 13 C 2.217329 3.515223 0.000000 14 H 2.502386 4.197235 1.109143 0.000000 15 H 2.616766 4.196921 1.112694 1.772633 0.000000 16 C 3.523396 2.212709 1.544573 2.189983 2.178274 17 H 4.146425 2.493507 2.186970 2.308468 2.922355 18 H 4.255422 2.632931 2.177794 2.859088 2.270000 19 O 4.370640 3.044129 4.351933 4.705139 5.358820 20 O 2.872102 4.562807 3.899209 4.016114 4.835786 21 C 3.943392 4.215461 4.664521 4.991538 5.605622 22 H 4.842621 5.089213 5.652305 5.862389 6.625695 23 H 3.940411 4.269533 4.796547 5.326071 5.597441 16 17 18 19 20 16 C 0.000000 17 H 1.106056 0.000000 18 H 1.115911 1.767059 0.000000 19 O 3.963331 4.069523 4.939094 0.000000 20 O 4.371018 4.606710 5.429446 2.323310 0.000000 21 C 4.730833 4.997021 5.736121 1.464603 1.445857 22 H 5.708650 5.853062 6.740284 2.088222 2.065407 23 H 4.884679 5.364707 5.774815 2.071648 2.097626 21 22 23 21 C 0.000000 22 H 1.096731 0.000000 23 H 1.098605 1.870317 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 0.732756 -0.870352 1.377050 2 6 0 1.115393 -1.364416 0.115127 3 6 0 0.932064 1.324226 0.420264 4 6 0 0.620836 0.503688 1.523975 5 1 0 0.395849 -1.555677 2.149748 6 1 0 0.213912 0.956686 2.421892 7 6 0 -0.661054 -0.670493 -1.002916 8 1 0 -0.460432 -1.247809 -1.874507 9 6 0 -0.679636 0.750456 -0.911689 10 1 0 -0.524936 1.475722 -1.688059 11 1 0 0.691080 2.383318 0.458411 12 1 0 1.007234 -2.418052 -0.096218 13 6 0 2.054165 0.914383 -0.490683 14 1 0 1.970182 1.429556 -1.469326 15 1 0 3.006834 1.271474 -0.040134 16 6 0 2.137249 -0.613776 -0.699322 17 1 0 2.001405 -0.859135 -1.769232 18 1 0 3.168784 -0.956027 -0.446229 19 8 0 -1.762089 -1.163639 -0.251203 20 8 0 -1.825436 1.157873 -0.185332 21 6 0 -2.430136 -0.025589 0.384106 22 1 0 -3.486955 -0.037455 0.091168 23 1 0 -2.212587 -0.085239 1.459302 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9355544 1.0425263 0.9671698 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 379.4845090288 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone Preopt TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999903 0.005289 0.012347 0.003778 Ang= 1.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = 0.151549695971E-02 A.U. after 17 cycles NFock= 16 Conv=0.65D-08 -V/T= 1.0000 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 0.002293645 -0.013057252 -0.010069585 2 6 -0.010726123 0.007979731 0.003996197 3 6 -0.014881805 -0.009083879 0.001149259 4 6 0.003490123 0.015793144 -0.008413514 5 1 -0.001445618 0.000570677 -0.000421870 6 1 -0.002428708 -0.001591301 0.000543724 7 6 -0.004845219 0.019200863 0.010793195 8 1 0.005673395 -0.006603739 0.003670861 9 6 0.001397145 -0.006959246 0.008652218 10 1 0.010090272 0.002529850 0.001877655 11 1 0.000337587 0.000102562 -0.000968184 12 1 0.000323515 -0.003211845 -0.001170748 13 6 0.000658799 -0.000071751 -0.004142954 14 1 0.000929371 -0.000357882 0.001152058 15 1 -0.000597195 -0.000022893 -0.000558849 16 6 -0.003461560 0.000455142 -0.003202000 17 1 0.001511518 0.000094148 -0.001455092 18 1 -0.004839860 -0.000949453 0.001519275 19 8 0.006043742 0.000748537 -0.004006482 20 8 0.003526888 -0.000764628 0.003772100 21 6 0.007063849 -0.005990832 -0.002259151 22 1 0.000416105 -0.000555704 0.000274937 23 1 -0.000529867 0.001745753 -0.000733051 ------------------------------------------------------------------- Cartesian Forces: Max 0.019200863 RMS 0.005670158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018610762 RMS 0.003197387 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.46D-02 DEPred=-1.20D-02 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 7.89D-01 DXNew= 1.4270D+00 2.3662D+00 Trust test= 1.22D+00 RLast= 7.89D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00481 0.00825 0.01316 0.01706 0.01818 Eigenvalues --- 0.01987 0.02155 0.02265 0.03056 0.03398 Eigenvalues --- 0.03453 0.03666 0.03928 0.04271 0.04867 Eigenvalues --- 0.05048 0.05468 0.06759 0.06952 0.07234 Eigenvalues --- 0.07547 0.08038 0.08119 0.08404 0.08509 Eigenvalues --- 0.10266 0.10420 0.10545 0.11196 0.11497 Eigenvalues --- 0.11710 0.12688 0.12930 0.15463 0.15909 Eigenvalues --- 0.16159 0.19940 0.22421 0.24455 0.26029 Eigenvalues --- 0.29307 0.30820 0.31843 0.33722 0.33954 Eigenvalues --- 0.33972 0.33996 0.34040 0.34101 0.34322 Eigenvalues --- 0.34358 0.34370 0.34647 0.35205 0.35428 Eigenvalues --- 0.36203 0.39287 0.41401 0.45667 0.52748 Eigenvalues --- 0.599791000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.09328399D-03 EMin= 4.80758122D-03 Quartic linear search produced a step of 0.74901. Iteration 1 RMS(Cart)= 0.06347372 RMS(Int)= 0.00639221 Iteration 2 RMS(Cart)= 0.00656839 RMS(Int)= 0.00400035 Iteration 3 RMS(Cart)= 0.00005755 RMS(Int)= 0.00399962 Iteration 4 RMS(Cart)= 0.00000064 RMS(Int)= 0.00399962 Iteration 1 RMS(Cart)= 0.00026434 RMS(Int)= 0.00009998 Iteration 2 RMS(Cart)= 0.00006836 RMS(Int)= 0.00010939 Iteration 3 RMS(Cart)= 0.00001861 RMS(Int)= 0.00011483 Iteration 4 RMS(Cart)= 0.00000507 RMS(Int)= 0.00011649 Iteration 5 RMS(Cart)= 0.00000138 RMS(Int)= 0.00011695 Iteration 6 RMS(Cart)= 0.00000038 RMS(Int)= 0.00011708 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66107 -0.01073 -0.03179 -0.02816 -0.06038 2.60069 R2 2.61991 0.00852 0.02219 0.02443 0.04624 2.66615 R3 2.05298 -0.00024 -0.00445 0.00227 -0.00218 2.05079 R4 4.17767 -0.01715 0.00000 0.00000 0.00000 4.17767 R5 2.04101 0.00322 0.00123 0.01136 0.01259 2.05360 R6 2.84777 -0.00203 -0.01451 0.00391 -0.00927 2.83850 R7 2.66466 -0.00966 -0.00931 -0.07667 -0.08585 2.57881 R8 4.09722 -0.01861 0.00000 0.00000 0.00000 4.09722 R9 2.05381 0.00013 0.00018 -0.00190 -0.00172 2.05210 R10 2.83894 0.00168 -0.01298 0.00562 -0.00723 2.83171 R11 2.05020 0.00050 0.00706 -0.00307 0.00399 2.05419 R12 2.01166 0.00290 -0.00729 0.01168 0.00439 2.01605 R13 2.69096 -0.00874 -0.05320 -0.02664 -0.07933 2.61163 R14 2.68617 -0.01032 0.01665 -0.01607 0.00104 2.68721 R15 2.02888 0.00093 -0.00462 0.00232 -0.00230 2.02658 R16 2.67678 -0.00358 -0.01399 -0.00085 -0.01383 2.66295 R17 2.09598 -0.00130 0.00277 -0.00554 -0.00278 2.09320 R18 2.10269 -0.00070 0.00618 -0.00302 0.00316 2.10584 R19 2.91882 -0.00072 0.00576 -0.00854 -0.00087 2.91795 R20 2.09014 0.00111 0.00802 0.00241 0.01043 2.10057 R21 2.10877 -0.00394 -0.00983 -0.00587 -0.01570 2.09307 R22 2.76770 -0.00674 0.00270 -0.00840 -0.00766 2.76004 R23 2.73227 -0.00153 0.01295 0.00156 0.01296 2.74523 R24 2.07252 -0.00042 -0.00133 -0.00005 -0.00138 2.07114 R25 2.07606 -0.00062 -0.00061 -0.00235 -0.00296 2.07310 A1 2.05402 0.00015 -0.00679 0.01051 0.00199 2.05601 A2 2.09477 0.00045 0.01159 0.00250 0.00932 2.10408 A3 2.12327 -0.00068 -0.01309 -0.01022 -0.02742 2.09585 A4 1.69586 -0.00136 -0.03130 -0.01377 -0.04190 1.65396 A5 2.08337 0.00054 0.00436 0.01224 0.01345 2.09682 A6 2.08726 0.00141 0.02602 0.00630 0.02878 2.11605 A7 1.69792 0.00111 -0.02224 0.00183 -0.02162 1.67630 A8 1.68625 -0.00151 -0.00330 -0.02107 -0.02361 1.66265 A9 2.03541 -0.00121 -0.00433 -0.00486 -0.01008 2.02533 A10 1.73431 -0.00157 -0.06579 0.00139 -0.06179 1.67253 A11 2.08363 -0.00030 0.02301 -0.00371 0.00536 2.08899 A12 2.07228 0.00174 0.04038 0.00749 0.04101 2.11329 A13 1.68567 0.00167 -0.06322 0.01520 -0.04634 1.63933 A14 1.68154 -0.00148 -0.01940 -0.00710 -0.02556 1.65598 A15 2.04064 -0.00084 0.01737 -0.00806 0.00258 2.04322 A16 2.06684 -0.00107 0.00882 -0.00152 0.00701 2.07385 A17 2.13153 -0.00130 -0.01962 -0.00845 -0.03183 2.09970 A18 2.08017 0.00223 0.00743 0.00532 0.00863 2.08879 A19 1.66334 -0.00365 -0.11207 -0.05875 -0.16409 1.49924 A20 1.86639 0.00085 0.00101 -0.00373 -0.00473 1.86166 A21 1.81942 -0.00370 0.06935 -0.02666 0.04377 1.86320 A22 2.20940 0.00238 0.04162 0.05146 0.08208 2.29148 A23 1.97232 -0.00255 -0.00711 -0.00750 -0.01748 1.95484 A24 1.87780 0.00425 0.00622 0.01675 0.02181 1.89961 A25 1.86892 0.00320 0.01420 0.01055 0.02575 1.89467 A26 1.72982 -0.00481 -0.16876 -0.07424 -0.23067 1.49916 A27 1.78254 -0.00245 0.00065 -0.01322 -0.01303 1.76951 A28 2.24705 0.00078 0.08731 0.01277 0.07783 2.32488 A29 1.90754 -0.00087 0.02140 0.00017 0.01685 1.92439 A30 1.86823 0.00290 0.02444 0.04748 0.04941 1.91764 A31 1.93024 0.00163 0.01417 0.00502 0.01941 1.94965 A32 1.88223 -0.00010 -0.00672 0.00007 -0.00582 1.87641 A33 1.97360 -0.00199 0.00207 -0.00089 -0.00064 1.97296 A34 1.84735 -0.00060 -0.00949 -0.00315 -0.01283 1.83452 A35 1.92243 -0.00026 -0.00036 -0.00008 0.00017 1.92260 A36 1.90303 0.00142 -0.00070 -0.00122 -0.00176 1.90127 A37 1.96420 0.00107 0.00347 0.00021 0.00301 1.96721 A38 1.90605 0.00109 -0.01720 0.03248 0.01570 1.92175 A39 1.92993 -0.00288 0.01632 -0.03425 -0.01810 1.91183 A40 1.92147 -0.00092 -0.00290 0.00466 0.00196 1.92343 A41 1.89920 0.00135 0.00377 -0.00321 0.00024 1.89943 A42 1.83888 0.00022 -0.00351 -0.00011 -0.00349 1.83539 A43 1.88928 -0.00180 -0.01015 -0.01318 -0.02262 1.86666 A44 1.88056 -0.00296 -0.00360 -0.01163 -0.01391 1.86665 A45 1.84878 0.00134 -0.00297 0.00985 0.00430 1.85307 A46 1.89153 -0.00083 -0.01585 0.00176 -0.01497 1.87655 A47 1.86713 0.00136 -0.00107 0.01600 0.01695 1.88408 A48 1.88249 0.00026 0.00019 0.00058 0.00081 1.88330 A49 1.92524 -0.00179 -0.00779 -0.01731 -0.02413 1.90112 A50 2.03940 -0.00017 0.02496 -0.00858 0.01635 2.05575 D1 -1.12312 0.00081 0.01148 -0.02798 -0.01572 -1.13884 D2 -2.91302 0.00019 0.05573 -0.02491 0.03197 -2.88106 D3 0.65406 -0.00145 -0.00384 -0.05956 -0.06322 0.59083 D4 1.86135 0.00018 -0.09714 -0.00935 -0.10702 1.75434 D5 0.07144 -0.00044 -0.05289 -0.00629 -0.05932 0.01212 D6 -2.64466 -0.00208 -0.11246 -0.04093 -0.15452 -2.79917 D7 -0.03152 0.00031 -0.05780 0.04468 -0.01267 -0.04419 D8 3.00576 -0.00112 -0.12227 -0.00696 -0.12694 2.87882 D9 -3.01327 0.00084 0.05253 0.02447 0.07468 -2.93859 D10 0.02401 -0.00059 -0.01195 -0.02716 -0.03959 -0.01558 D11 -2.91952 0.00156 0.00880 0.00177 0.01539 -2.90412 D12 1.07997 0.00034 0.02217 -0.02577 -0.00476 1.07521 D13 -0.90588 -0.00314 -0.01371 -0.03119 -0.04768 -0.95356 D14 -0.80845 0.00206 -0.00045 0.01173 0.01669 -0.79176 D15 -3.09215 0.00084 0.01292 -0.01581 -0.00346 -3.09561 D16 1.20519 -0.00264 -0.02296 -0.02123 -0.04638 1.15880 D17 1.25115 0.00072 -0.01037 0.00274 -0.00185 1.24930 D18 -1.03255 -0.00050 0.00300 -0.02479 -0.02200 -1.05456 D19 -3.01840 -0.00398 -0.03288 -0.03022 -0.06493 -3.08333 D20 -0.57934 0.00141 0.01317 0.04927 0.06204 -0.51730 D21 -2.71877 0.00109 0.02700 0.01994 0.04597 -2.67280 D22 1.54866 0.00182 0.03177 0.02052 0.05147 1.60013 D23 1.20330 -0.00077 -0.01875 0.02185 0.00424 1.20754 D24 -0.93613 -0.00109 -0.00493 -0.00748 -0.01183 -0.94796 D25 -2.95188 -0.00036 -0.00015 -0.00690 -0.00633 -2.95821 D26 2.97636 -0.00058 -0.04701 0.01157 -0.03459 2.94177 D27 0.83693 -0.00091 -0.03319 -0.01775 -0.05066 0.78627 D28 -1.17882 -0.00018 -0.02842 -0.01717 -0.04516 -1.22398 D29 1.16210 -0.00181 0.05743 -0.02881 0.02465 1.18675 D30 -1.87832 -0.00021 0.12025 0.02210 0.14066 -1.73765 D31 2.96109 -0.00088 -0.05154 -0.01103 -0.06567 2.89542 D32 -0.07932 0.00071 0.01128 0.03988 0.05034 -0.02898 D33 -0.62866 0.00036 0.10467 -0.02347 0.08250 -0.54616 D34 2.61411 0.00196 0.16750 0.02744 0.19851 2.81262 D35 -0.91455 -0.00042 -0.01571 -0.02045 -0.03341 -0.94796 D36 3.00492 -0.00018 -0.01646 0.00341 -0.01580 2.98913 D37 1.08927 -0.00125 0.01338 -0.02205 -0.01062 1.07864 D38 -3.03174 -0.00018 0.00248 -0.02092 -0.01763 -3.04937 D39 0.88773 0.00006 0.00173 0.00294 -0.00001 0.88772 D40 -1.02793 -0.00100 0.03158 -0.02253 0.00516 -1.02277 D41 1.18978 0.00065 0.00350 -0.01417 -0.00886 1.18092 D42 -1.17393 0.00089 0.00275 0.00969 0.00876 -1.16517 D43 -3.08959 -0.00017 0.03260 -0.01578 0.01393 -3.07566 D44 2.80625 -0.00087 -0.07604 0.01547 -0.06218 2.74407 D45 -1.46454 -0.00077 -0.08351 0.01443 -0.07055 -1.53509 D46 0.64099 -0.00031 -0.08772 0.01238 -0.07711 0.56388 D47 0.98509 0.00140 -0.00014 0.01614 0.01686 1.00195 D48 2.99748 0.00150 -0.00761 0.01511 0.00849 3.00598 D49 -1.18017 0.00196 -0.01182 0.01306 0.00193 -1.17824 D50 -0.77260 0.00046 0.07823 0.00431 0.08263 -0.68996 D51 1.23980 0.00056 0.07076 0.00327 0.07427 1.31406 D52 -2.93786 0.00102 0.06656 0.00122 0.06771 -2.87016 D53 -0.09267 -0.00030 -0.00149 0.01916 0.01759 -0.07508 D54 1.95499 -0.00348 -0.16437 -0.07061 -0.24595 1.70903 D55 -2.01094 0.00137 -0.01796 0.02921 0.01189 -1.99904 D56 -2.01716 0.00255 0.12579 0.07290 0.20695 -1.81021 D57 0.03050 -0.00063 -0.03709 -0.01686 -0.05659 -0.02609 D58 2.34776 0.00422 0.10932 0.08296 0.20125 2.54901 D59 1.85324 -0.00221 0.07998 -0.00545 0.07598 1.92922 D60 -2.38228 -0.00540 -0.08290 -0.09521 -0.18756 -2.56984 D61 -0.06502 -0.00054 0.06351 0.00461 0.07028 0.00526 D62 1.91890 0.00138 -0.01002 -0.00829 -0.01717 1.90173 D63 -2.58051 -0.00550 -0.10507 -0.09106 -0.18901 -2.76953 D64 -0.05880 0.00034 -0.04248 0.00112 -0.04277 -0.10158 D65 -1.81097 -0.00206 -0.08519 -0.01560 -0.09991 -1.91088 D66 0.16434 0.00006 -0.06115 -0.00990 -0.07058 0.09376 D67 2.66389 0.00322 0.09100 0.05592 0.14248 2.80637 D68 -0.05140 -0.00043 0.02703 -0.01737 0.00898 -0.04242 D69 2.07933 0.00105 0.00516 0.02787 0.03282 2.11215 D70 -2.19672 0.00156 0.00150 0.02848 0.02984 -2.16688 D71 -2.22093 -0.00091 0.00733 -0.02324 -0.01627 -2.23720 D72 -0.09020 0.00057 -0.01454 0.02200 0.00756 -0.08264 D73 1.91693 0.00108 -0.01820 0.02261 0.00459 1.92151 D74 2.04226 -0.00086 0.01939 -0.01870 0.00003 2.04229 D75 -2.11020 0.00062 -0.00248 0.02653 0.02387 -2.08633 D76 -0.10307 0.00113 -0.00614 0.02714 0.02089 -0.08218 D77 0.15628 -0.00009 0.00402 -0.00600 -0.00097 0.15531 D78 2.17251 0.00049 -0.00502 0.00047 -0.00498 2.16753 D79 -1.89759 0.00064 0.01503 0.00134 0.01652 -1.88107 D80 -0.19467 -0.00005 0.03659 0.00921 0.04267 -0.15200 D81 -2.21705 0.00012 0.05632 0.00202 0.05742 -2.15963 D82 1.81997 0.00141 0.02978 0.02485 0.05295 1.87291 Item Value Threshold Converged? Maximum Force 0.010354 0.000450 NO RMS Force 0.002477 0.000300 NO Maximum Displacement 0.333075 0.001800 NO RMS Displacement 0.065889 0.001200 NO Predicted change in Energy=-7.009853D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.044756 -0.645209 1.636495 2 6 0 1.461537 -1.318122 0.510672 3 6 0 1.178811 1.374501 0.366836 4 6 0 0.874738 0.752229 1.542669 5 1 0 0.637523 -1.187064 2.484012 6 1 0 0.323681 1.290453 2.309667 7 6 0 -0.367427 -0.881463 -0.651883 8 1 0 -0.023881 -1.631021 -1.328862 9 6 0 -0.440720 0.493202 -0.773919 10 1 0 -0.162330 1.177130 -1.551624 11 1 0 0.844653 2.393411 0.195408 12 1 0 1.374835 -2.400106 0.458290 13 6 0 2.262739 0.852922 -0.526742 14 1 0 2.126174 1.186512 -1.574125 15 1 0 3.221076 1.316194 -0.196930 16 6 0 2.404068 -0.683728 -0.471876 17 1 0 2.252266 -1.119563 -1.483116 18 1 0 3.447636 -0.937291 -0.200847 19 8 0 -1.466932 -1.332405 0.129050 20 8 0 -1.566724 0.984980 -0.083965 21 6 0 -2.163180 -0.142501 0.611312 22 1 0 -3.208870 -0.220147 0.292372 23 1 0 -1.961990 -0.045086 1.685336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376226 0.000000 3 C 2.389399 2.711243 0.000000 4 C 1.410865 2.386567 1.364649 0.000000 5 H 1.085234 2.142487 3.367053 2.168699 0.000000 6 H 2.172532 3.366862 2.124360 1.087030 2.503394 7 C 2.699398 2.210727 2.918563 3.004660 3.307137 8 H 3.302597 2.385006 3.654452 3.838370 3.895197 9 C 3.051673 2.923979 2.168154 2.676585 3.820997 10 H 3.865498 3.621642 2.349064 3.291003 4.745054 11 H 3.368974 3.775634 1.085923 2.123558 4.254459 12 H 2.139342 1.086716 3.780800 3.370933 2.473591 13 C 2.899564 2.536056 1.498474 2.493822 3.983405 14 H 3.851330 3.325854 2.167986 3.386606 4.931371 15 H 3.456142 3.245966 2.119452 2.974821 4.486480 16 C 2.508872 1.502072 2.537912 2.908473 3.480130 17 H 3.378618 2.154034 3.285571 3.815306 4.283697 18 H 3.038910 2.143801 3.288497 3.537532 3.894560 19 O 3.008854 2.953264 3.792603 3.439104 3.161598 20 O 3.526659 3.850745 2.809433 2.942932 4.021316 21 C 3.405079 3.811927 3.678310 3.301047 3.527329 22 H 4.481146 4.802698 4.669067 4.380024 4.531330 23 H 3.066439 3.836795 3.690298 2.950100 2.949485 6 7 8 9 10 6 H 0.000000 7 C 3.737061 0.000000 8 H 4.679177 1.066847 0.000000 9 C 3.275427 1.382016 2.234735 0.000000 10 H 3.893407 2.255970 2.820373 1.072420 0.000000 11 H 2.440906 3.593305 4.390194 2.490497 2.354883 12 H 4.260604 2.564028 2.396207 3.631227 4.381695 13 C 3.463610 3.153018 3.470158 2.738465 2.652632 14 H 4.282946 3.368248 3.552658 2.776681 2.288634 15 H 3.831264 4.232497 4.527371 3.797234 3.647186 16 C 3.995295 2.784365 2.743487 3.093415 3.348888 17 H 4.890073 2.758701 2.337996 3.218097 3.333132 18 H 4.585261 3.842038 3.715522 4.182588 4.396275 19 O 3.852372 1.422011 2.072938 2.280637 3.290048 20 O 3.065358 2.290076 3.282315 1.409172 2.040409 21 C 3.335003 2.316561 3.249087 2.299967 3.228486 22 H 4.339390 3.066391 3.842281 3.050982 3.825455 23 H 2.719880 2.950381 3.918781 2.941419 3.900064 11 12 13 14 15 11 H 0.000000 12 H 4.829908 0.000000 13 C 2.214853 3.512955 0.000000 14 H 2.496027 4.190352 1.107675 0.000000 15 H 2.638505 4.201048 1.114364 1.764169 0.000000 16 C 3.513663 2.206917 1.544111 2.188601 2.177794 17 H 4.140024 2.485705 2.192135 2.311312 2.919894 18 H 4.245717 2.621220 2.171417 2.853540 2.264849 19 O 4.385150 3.053527 4.372203 4.707033 5.394326 20 O 2.806505 4.517258 3.857237 3.987316 4.800572 21 C 3.956120 4.199732 4.677050 4.994093 5.636600 22 H 4.824017 5.078396 5.635683 5.824533 6.629024 23 H 4.005421 4.264524 4.852632 5.371592 5.679804 16 17 18 19 20 16 C 0.000000 17 H 1.111576 0.000000 18 H 1.107603 1.762483 0.000000 19 O 3.970710 4.059164 4.941450 0.000000 20 O 4.324610 4.579455 5.371461 2.329293 0.000000 21 C 4.725037 4.983717 5.724731 1.460551 1.452715 22 H 5.683666 5.812513 6.713169 2.073196 2.071377 23 H 4.911608 5.380849 5.798083 2.079496 2.085113 21 22 23 21 C 0.000000 22 H 1.096002 0.000000 23 H 1.097039 1.877686 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 0.674161 -0.778555 1.417513 2 6 0 1.102811 -1.362847 0.247530 3 6 0 0.977995 1.343126 0.361396 4 6 0 0.587019 0.629073 1.456628 5 1 0 0.199552 -1.374647 2.190269 6 1 0 0.033032 1.122460 2.251172 7 6 0 -0.644733 -0.706232 -0.936640 8 1 0 -0.313596 -1.405832 -1.670854 9 6 0 -0.635407 0.675695 -0.924046 10 1 0 -0.284494 1.413901 -1.618305 11 1 0 0.709437 2.392105 0.279244 12 1 0 0.958126 -2.427458 0.084370 13 6 0 2.070100 0.846523 -0.536444 14 1 0 1.999642 1.287808 -1.549976 15 1 0 3.037069 1.217131 -0.124829 16 6 0 2.122587 -0.693901 -0.629274 17 1 0 1.992239 -1.019601 -1.684040 18 1 0 3.137086 -1.034858 -0.344101 19 8 0 -1.801747 -1.163919 -0.248194 20 8 0 -1.761995 1.164987 -0.233278 21 6 0 -2.451274 0.013254 0.322408 22 1 0 -3.484275 0.029947 -0.043447 23 1 0 -2.293431 -0.006316 1.407856 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9750054 1.0578437 0.9708160 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 381.3638884771 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone Preopt TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999390 0.032465 0.009942 0.008139 Ang= 4.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.544972752675E-02 A.U. after 17 cycles NFock= 16 Conv=0.26D-08 -V/T= 0.9999 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 -0.001078843 -0.012278993 -0.002179632 2 6 0.007303815 -0.004473979 0.011240242 3 6 0.004758372 0.010462108 -0.001650061 4 6 -0.002700750 0.007813255 0.011349265 5 1 0.000168426 0.000280963 0.001699685 6 1 0.000244615 -0.001229093 0.002771604 7 6 -0.019123827 0.003528654 -0.008219070 8 1 0.002785525 -0.003803337 0.002077571 9 6 -0.011867214 -0.002427792 -0.010534813 10 1 0.003168832 0.000169744 -0.000286224 11 1 0.002746256 0.004066216 -0.000892111 12 1 0.001632004 -0.001755285 -0.000028842 13 6 0.006015154 -0.000198076 -0.003954016 14 1 -0.000128612 0.000056739 0.000840216 15 1 -0.000636117 -0.000242545 -0.000301938 16 6 -0.002889417 0.001207835 -0.006676479 17 1 0.001147176 0.001101636 0.001201189 18 1 0.000108800 -0.001552174 0.001917465 19 8 0.007080944 0.002730982 -0.000348529 20 8 -0.000916679 -0.000252679 0.003105752 21 6 0.003997879 -0.004094257 -0.002578452 22 1 -0.000648117 0.000245426 0.001264781 23 1 -0.001168222 0.000644651 0.000182399 ------------------------------------------------------------------- Cartesian Forces: Max 0.019123827 RMS 0.004964364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013772572 RMS 0.002468832 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -6.97D-03 DEPred=-7.01D-03 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 7.84D-01 DXNew= 2.4000D+00 2.3524D+00 Trust test= 9.94D-01 RLast= 7.84D-01 DXMaxT set to 2.35D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00477 0.00812 0.01382 0.01691 0.01799 Eigenvalues --- 0.01908 0.02138 0.02283 0.02795 0.03220 Eigenvalues --- 0.03259 0.03604 0.03910 0.04116 0.04778 Eigenvalues --- 0.04925 0.05330 0.06843 0.07076 0.07364 Eigenvalues --- 0.07701 0.08056 0.08103 0.08455 0.08554 Eigenvalues --- 0.10235 0.10593 0.10864 0.11485 0.11500 Eigenvalues --- 0.11707 0.12903 0.13249 0.14992 0.15658 Eigenvalues --- 0.16110 0.20120 0.22443 0.24407 0.26125 Eigenvalues --- 0.29225 0.31618 0.33261 0.33724 0.33952 Eigenvalues --- 0.33973 0.34013 0.34065 0.34116 0.34294 Eigenvalues --- 0.34327 0.34593 0.34832 0.35233 0.35449 Eigenvalues --- 0.37435 0.39172 0.41513 0.45006 0.52432 Eigenvalues --- 0.590601000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.07274225D-03 EMin= 4.76768313D-03 Quartic linear search produced a step of -0.00611. Iteration 1 RMS(Cart)= 0.01669071 RMS(Int)= 0.00035728 Iteration 2 RMS(Cart)= 0.00025928 RMS(Int)= 0.00020847 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00020847 Iteration 1 RMS(Cart)= 0.00001438 RMS(Int)= 0.00000508 Iteration 2 RMS(Cart)= 0.00000345 RMS(Int)= 0.00000555 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60069 0.00036 0.00037 -0.00511 -0.00473 2.59596 R2 2.66615 0.01088 -0.00028 0.02520 0.02498 2.69113 R3 2.05079 0.00112 0.00001 0.00342 0.00343 2.05423 R4 4.17767 0.01073 0.00000 0.00000 0.00000 4.17767 R5 2.05360 0.00162 -0.00008 0.00637 0.00629 2.05989 R6 2.83850 0.00411 0.00006 0.00955 0.00960 2.84811 R7 2.57881 0.01376 0.00052 0.03393 0.03449 2.61330 R8 4.09722 0.01377 0.00000 0.00000 0.00000 4.09722 R9 2.05210 0.00311 0.00001 0.00831 0.00832 2.06042 R10 2.83171 0.00575 0.00004 0.01872 0.01881 2.85051 R11 2.05419 0.00122 -0.00002 0.00331 0.00329 2.05748 R12 2.01605 0.00225 -0.00003 0.00829 0.00826 2.02431 R13 2.61163 0.00252 0.00048 0.00735 0.00793 2.61956 R14 2.68721 -0.00755 -0.00001 -0.01234 -0.01226 2.67495 R15 2.02658 0.00114 0.00001 0.00381 0.00382 2.03040 R16 2.66295 0.00082 0.00008 0.00520 0.00534 2.66829 R17 2.09320 -0.00076 0.00002 -0.00301 -0.00300 2.09021 R18 2.10584 -0.00074 -0.00002 -0.00234 -0.00236 2.10348 R19 2.91795 0.00294 0.00001 0.00198 0.00204 2.91999 R20 2.10057 -0.00168 -0.00006 -0.00395 -0.00401 2.09656 R21 2.09307 0.00093 0.00010 0.00169 0.00178 2.09485 R22 2.76004 -0.00228 0.00005 -0.00540 -0.00553 2.75451 R23 2.74523 0.00081 -0.00008 0.00362 0.00339 2.74862 R24 2.07114 0.00023 0.00001 0.00123 0.00124 2.07238 R25 2.07310 0.00002 0.00002 0.00006 0.00008 2.07318 A1 2.05601 0.00101 -0.00001 0.00555 0.00544 2.06144 A2 2.10408 0.00065 -0.00006 0.00744 0.00734 2.11143 A3 2.09585 -0.00138 0.00017 -0.00769 -0.00763 2.08822 A4 1.65396 0.00219 0.00026 0.00165 0.00188 1.65584 A5 2.09682 -0.00048 -0.00008 0.00426 0.00418 2.10100 A6 2.11605 0.00038 -0.00018 0.00632 0.00607 2.12212 A7 1.67630 0.00067 0.00013 0.01014 0.01021 1.68651 A8 1.66265 -0.00276 0.00014 -0.01735 -0.01717 1.64548 A9 2.02533 0.00005 0.00006 -0.00880 -0.00866 2.01666 A10 1.67253 0.00083 0.00038 0.00251 0.00292 1.67545 A11 2.08899 0.00099 -0.00003 0.01211 0.01196 2.10095 A12 2.11329 -0.00118 -0.00025 -0.00372 -0.00403 2.10927 A13 1.63933 0.00186 0.00028 0.02160 0.02175 1.66108 A14 1.65598 -0.00171 0.00016 -0.00751 -0.00734 1.64864 A15 2.04322 -0.00009 -0.00002 -0.01318 -0.01314 2.03008 A16 2.07385 -0.00270 -0.00004 -0.00769 -0.00771 2.06614 A17 2.09970 -0.00122 0.00019 -0.01312 -0.01287 2.08683 A18 2.08879 0.00391 -0.00005 0.02042 0.02035 2.10914 A19 1.49924 -0.00142 0.00100 -0.04170 -0.04026 1.45898 A20 1.86166 0.00129 0.00003 0.00389 0.00398 1.86564 A21 1.86320 -0.00344 -0.00027 -0.02975 -0.02995 1.83325 A22 2.29148 0.00086 -0.00050 0.03310 0.03202 2.32351 A23 1.95484 -0.00090 0.00011 -0.00473 -0.00638 1.94846 A24 1.89961 0.00164 -0.00013 0.00819 0.00781 1.90742 A25 1.89467 -0.00029 -0.00016 0.00343 0.00314 1.89781 A26 1.49916 -0.00022 0.00141 -0.04230 -0.04080 1.45835 A27 1.76951 -0.00012 0.00008 -0.00961 -0.00955 1.75996 A28 2.32488 -0.00047 -0.00048 0.00402 0.00296 2.32784 A29 1.92439 -0.00123 -0.00010 -0.00731 -0.00740 1.91699 A30 1.91764 0.00221 -0.00030 0.03050 0.02963 1.94727 A31 1.94965 -0.00002 -0.00012 0.00001 -0.00011 1.94954 A32 1.87641 -0.00004 0.00004 -0.00061 -0.00059 1.87582 A33 1.97296 -0.00030 0.00000 -0.00155 -0.00151 1.97145 A34 1.83452 -0.00006 0.00008 -0.00135 -0.00127 1.83326 A35 1.92260 0.00033 0.00000 0.00242 0.00239 1.92499 A36 1.90127 0.00011 0.00001 0.00104 0.00106 1.90233 A37 1.96721 0.00295 -0.00002 0.00915 0.00906 1.97627 A38 1.92175 0.00014 -0.00010 0.01263 0.01249 1.93424 A39 1.91183 -0.00274 0.00011 -0.02385 -0.02368 1.88814 A40 1.92343 -0.00119 -0.00001 -0.00139 -0.00153 1.92190 A41 1.89943 0.00010 0.00000 0.00322 0.00323 1.90267 A42 1.83539 0.00053 0.00002 -0.00087 -0.00078 1.83461 A43 1.86666 0.00045 0.00014 -0.00159 -0.00124 1.86542 A44 1.86665 -0.00231 0.00009 -0.00257 -0.00236 1.86428 A45 1.85307 0.00153 -0.00003 0.00534 0.00516 1.85823 A46 1.87655 0.00030 0.00009 0.00478 0.00488 1.88144 A47 1.88408 0.00043 -0.00010 0.00889 0.00882 1.89290 A48 1.88330 0.00014 0.00000 0.00292 0.00290 1.88619 A49 1.90112 -0.00082 0.00015 -0.00739 -0.00723 1.89389 A50 2.05575 -0.00126 -0.00010 -0.01264 -0.01277 2.04298 D1 -1.13884 0.00064 0.00010 -0.00722 -0.00717 -1.14601 D2 -2.88106 -0.00138 -0.00020 -0.02088 -0.02109 -2.90215 D3 0.59083 -0.00119 0.00039 -0.02558 -0.02525 0.56558 D4 1.75434 0.00166 0.00065 0.01538 0.01612 1.77046 D5 0.01212 -0.00035 0.00036 0.00172 0.00220 0.01432 D6 -2.79917 -0.00017 0.00094 -0.00298 -0.00196 -2.80113 D7 -0.04419 0.00079 0.00008 0.02120 0.02129 -0.02290 D8 2.87882 0.00126 0.00078 0.02180 0.02266 2.90148 D9 -2.93859 -0.00052 -0.00046 -0.00351 -0.00387 -2.94246 D10 -0.01558 -0.00006 0.00024 -0.00291 -0.00250 -0.01808 D11 -2.90412 0.00143 -0.00009 0.01442 0.01417 -2.88996 D12 1.07521 0.00078 0.00003 -0.00717 -0.00716 1.06805 D13 -0.95356 -0.00007 0.00029 -0.00413 -0.00369 -0.95725 D14 -0.79176 0.00143 -0.00010 0.02068 0.02047 -0.77129 D15 -3.09561 0.00077 0.00002 -0.00091 -0.00086 -3.09647 D16 1.15880 -0.00008 0.00028 0.00213 0.00261 1.16141 D17 1.24930 0.00113 0.00001 0.01044 0.01033 1.25962 D18 -1.05456 0.00047 0.00013 -0.01115 -0.01100 -1.06555 D19 -3.08333 -0.00038 0.00040 -0.00810 -0.00753 -3.09086 D20 -0.51730 0.00001 -0.00038 0.01501 0.01472 -0.50259 D21 -2.67280 -0.00066 -0.00028 0.00086 0.00056 -2.67225 D22 1.60013 0.00019 -0.00031 0.00841 0.00814 1.60827 D23 1.20754 0.00094 -0.00003 0.00725 0.00720 1.21474 D24 -0.94796 0.00026 0.00007 -0.00690 -0.00696 -0.95492 D25 -2.95821 0.00111 0.00004 0.00064 0.00062 -2.95759 D26 2.94177 0.00029 0.00021 0.00828 0.00859 2.95036 D27 0.78627 -0.00038 0.00031 -0.00587 -0.00557 0.78070 D28 -1.22398 0.00047 0.00028 0.00167 0.00201 -1.22197 D29 1.18675 -0.00194 -0.00015 -0.01690 -0.01696 1.16979 D30 -1.73765 -0.00175 -0.00086 -0.01324 -0.01405 -1.75170 D31 2.89542 0.00090 0.00040 0.01196 0.01258 2.90800 D32 -0.02898 0.00109 -0.00031 0.01562 0.01550 -0.01349 D33 -0.54616 -0.00019 -0.00050 -0.00883 -0.00928 -0.55544 D34 2.81262 0.00000 -0.00121 -0.00517 -0.00637 2.80625 D35 -0.94796 0.00042 0.00020 -0.00677 -0.00648 -0.95444 D36 2.98913 0.00108 0.00010 0.00501 0.00525 2.99437 D37 1.07864 -0.00114 0.00006 -0.01820 -0.01807 1.06058 D38 -3.04937 -0.00100 0.00011 -0.02284 -0.02275 -3.07212 D39 0.88772 -0.00034 0.00000 -0.01106 -0.01103 0.87669 D40 -1.02277 -0.00256 -0.00003 -0.03426 -0.03434 -1.05711 D41 1.18092 -0.00095 0.00005 -0.01145 -0.01138 1.16955 D42 -1.16517 -0.00029 -0.00005 0.00033 0.00035 -1.16483 D43 -3.07566 -0.00250 -0.00009 -0.02287 -0.02297 -3.09862 D44 2.74407 0.00030 0.00038 0.00342 0.00381 2.74788 D45 -1.53509 0.00019 0.00043 0.00145 0.00188 -1.53320 D46 0.56388 0.00012 0.00047 0.00138 0.00188 0.56576 D47 1.00195 0.00062 -0.00010 0.00586 0.00568 1.00763 D48 3.00598 0.00051 -0.00005 0.00389 0.00376 3.00973 D49 -1.17824 0.00044 -0.00001 0.00382 0.00375 -1.17449 D50 -0.68996 -0.00057 -0.00051 -0.01271 -0.01312 -0.70308 D51 1.31406 -0.00068 -0.00045 -0.01468 -0.01504 1.29902 D52 -2.87016 -0.00076 -0.00041 -0.01475 -0.01505 -2.88520 D53 -0.07508 0.00082 -0.00011 0.01285 0.01277 -0.06231 D54 1.70903 -0.00006 0.00150 -0.04388 -0.04242 1.66661 D55 -1.99904 0.00172 -0.00007 0.02597 0.02599 -1.97305 D56 -1.81021 0.00121 -0.00126 0.05289 0.05210 -1.75811 D57 -0.02609 0.00033 0.00035 -0.00383 -0.00310 -0.02919 D58 2.54901 0.00211 -0.00123 0.06602 0.06532 2.61433 D59 1.92922 -0.00172 -0.00046 -0.01578 -0.01625 1.91297 D60 -2.56984 -0.00260 0.00115 -0.07251 -0.07145 -2.64129 D61 0.00526 -0.00082 -0.00043 -0.00266 -0.00303 0.00223 D62 1.90173 0.00136 0.00010 0.00223 0.00222 1.90395 D63 -2.76953 -0.00195 0.00116 -0.05856 -0.05663 -2.82616 D64 -0.10158 0.00083 0.00026 0.00901 0.00922 -0.09236 D65 -1.91088 0.00116 0.00061 -0.00138 -0.00078 -1.91165 D66 0.09376 0.00029 0.00043 -0.00516 -0.00477 0.08899 D67 2.80637 0.00101 -0.00087 0.04175 0.04155 2.84791 D68 -0.04242 -0.00074 -0.00005 -0.00646 -0.00650 -0.04892 D69 2.11215 0.00067 -0.00020 0.01550 0.01529 2.12744 D70 -2.16688 0.00071 -0.00018 0.01551 0.01533 -2.15155 D71 -2.23720 -0.00074 0.00010 -0.00720 -0.00709 -2.24429 D72 -0.08264 0.00067 -0.00005 0.01475 0.01470 -0.06793 D73 1.92151 0.00072 -0.00003 0.01477 0.01475 1.93626 D74 2.04229 -0.00091 0.00000 -0.00750 -0.00748 2.03481 D75 -2.08633 0.00051 -0.00015 0.01446 0.01431 -2.07201 D76 -0.08218 0.00055 -0.00013 0.01447 0.01436 -0.06782 D77 0.15531 -0.00042 0.00001 -0.01154 -0.01151 0.14380 D78 2.16753 0.00063 0.00003 -0.00334 -0.00330 2.16423 D79 -1.88107 -0.00046 -0.00010 -0.01003 -0.01011 -1.89118 D80 -0.15200 0.00017 -0.00026 0.00993 0.00970 -0.14230 D81 -2.15963 -0.00099 -0.00035 0.00042 0.00011 -2.15952 D82 1.87291 0.00108 -0.00032 0.01946 0.01910 1.89201 Item Value Threshold Converged? Maximum Force 0.013610 0.000450 NO RMS Force 0.002038 0.000300 NO Maximum Displacement 0.063630 0.001800 NO RMS Displacement 0.016667 0.001200 NO Predicted change in Energy=-1.611073D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.021388 -0.649439 1.634871 2 6 0 1.445608 -1.320304 0.513668 3 6 0 1.171232 1.390276 0.358260 4 6 0 0.863663 0.763452 1.551953 5 1 0 0.615107 -1.186680 2.488091 6 1 0 0.322524 1.290546 2.336020 7 6 0 -0.367879 -0.874310 -0.669406 8 1 0 0.008481 -1.643544 -1.312948 9 6 0 -0.444157 0.504945 -0.785244 10 1 0 -0.128658 1.200548 -1.540905 11 1 0 0.863284 2.421172 0.181524 12 1 0 1.367902 -2.406182 0.458594 13 6 0 2.258217 0.853821 -0.539534 14 1 0 2.125404 1.186226 -1.586100 15 1 0 3.218743 1.310520 -0.211141 16 6 0 2.385942 -0.684855 -0.478042 17 1 0 2.246057 -1.120060 -1.488938 18 1 0 3.423118 -0.949963 -0.190182 19 8 0 -1.446006 -1.337338 0.122395 20 8 0 -1.566226 0.984112 -0.074535 21 6 0 -2.147399 -0.157829 0.613800 22 1 0 -3.197424 -0.240767 0.308475 23 1 0 -1.946481 -0.056520 1.687555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373724 0.000000 3 C 2.410939 2.728860 0.000000 4 C 1.424083 2.399736 1.382900 0.000000 5 H 1.087049 2.146144 3.389124 2.177418 0.000000 6 H 2.177972 3.376214 2.154482 1.088771 2.499075 7 C 2.700060 2.210726 2.924605 3.022151 3.321690 8 H 3.271675 2.346560 3.653627 3.838309 3.876159 9 C 3.055713 2.930856 2.168155 2.690671 3.833843 10 H 3.851053 3.613070 2.309229 3.277427 4.741819 11 H 3.400862 3.801061 1.090327 2.150840 4.289340 12 H 2.142392 1.090047 3.802872 3.390614 2.484500 13 C 2.918488 2.548801 1.508427 2.515405 4.003744 14 H 3.868226 3.339737 2.175457 3.408534 4.950829 15 H 3.475280 3.254319 2.126706 2.992355 4.505639 16 C 2.515485 1.507154 2.545799 2.921610 3.490792 17 H 3.388138 2.165929 3.296843 3.834794 4.298976 18 H 3.031409 2.131455 3.293706 3.538592 3.887686 19 O 2.974696 2.918016 3.787538 3.433879 3.141241 20 O 3.505182 3.837637 2.801063 2.932323 4.004697 21 C 3.365335 3.777708 3.670864 3.285633 3.493271 22 H 4.441251 4.771295 4.663469 4.364301 4.492312 23 H 3.026974 3.805447 3.685157 2.930470 2.912018 6 7 8 9 10 6 H 0.000000 7 C 3.767737 0.000000 8 H 4.692810 1.071220 0.000000 9 C 3.308664 1.386211 2.258175 0.000000 10 H 3.904128 2.263133 2.856506 1.074442 0.000000 11 H 2.492507 3.619399 4.414300 2.513159 2.332517 12 H 4.275902 2.575257 2.359661 3.647650 4.387047 13 C 3.493773 3.146376 3.449103 2.735857 2.611539 14 H 4.317903 3.361933 3.544513 2.776357 2.254561 15 H 3.857009 4.224612 4.499583 3.794125 3.603535 16 C 4.009844 2.766956 2.696011 3.085363 3.317776 17 H 4.913380 2.750397 2.304724 3.220726 3.320721 18 H 4.584241 3.821915 3.660792 4.174527 4.366264 19 O 3.864402 1.415522 2.066278 2.285063 3.307995 20 O 3.077670 2.289900 3.304231 1.412000 2.064869 21 C 3.341310 2.307955 3.250773 2.301657 3.250116 22 H 4.341185 3.060058 3.856764 3.054961 3.861984 23 H 2.717255 2.952293 3.917083 2.947364 3.912500 11 12 13 14 15 11 H 0.000000 12 H 4.861558 0.000000 13 C 2.218637 3.523711 0.000000 14 H 2.498506 4.202378 1.106089 0.000000 15 H 2.633614 4.205714 1.113116 1.761066 0.000000 16 C 3.521494 2.208315 1.545193 2.190119 2.178604 17 H 4.152448 2.493621 2.190370 2.311483 2.913177 18 H 4.249172 2.601037 2.175472 2.862858 2.269800 19 O 4.411656 3.028784 4.354376 4.694923 5.374224 20 O 2.834294 4.515243 3.854810 3.994221 4.798034 21 C 3.987771 4.175706 4.665090 4.990279 5.624239 22 H 4.857097 5.055072 5.628611 5.827368 6.621457 23 H 4.037557 4.244571 4.844392 5.370427 5.670396 16 17 18 19 20 16 C 0.000000 17 H 1.109452 0.000000 18 H 1.108548 1.761015 0.000000 19 O 3.933203 4.034220 4.894500 0.000000 20 O 4.309049 4.578381 5.352342 2.332888 0.000000 21 C 4.692660 4.964861 5.683707 1.457626 1.454509 22 H 5.655953 5.799598 6.677065 2.074744 2.075532 23 H 4.884108 5.366433 5.758188 2.083434 2.081459 21 22 23 21 C 0.000000 22 H 1.096656 0.000000 23 H 1.097079 1.871007 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 0.641627 -0.784462 1.421009 2 6 0 1.080432 -1.371078 0.258920 3 6 0 0.979160 1.354026 0.360080 4 6 0 0.574276 0.637142 1.471187 5 1 0 0.160959 -1.373301 2.198120 6 1 0 0.027214 1.120890 2.278735 7 6 0 -0.640630 -0.696353 -0.953517 8 1 0 -0.279614 -1.423314 -1.652595 9 6 0 -0.627168 0.689679 -0.935779 10 1 0 -0.232318 1.432392 -1.604282 11 1 0 0.743620 2.415006 0.272590 12 1 0 0.939886 -2.439284 0.093436 13 6 0 2.075537 0.836241 -0.537255 14 1 0 2.016128 1.275345 -1.550711 15 1 0 3.044191 1.195692 -0.123093 16 6 0 2.106435 -0.706289 -0.622490 17 1 0 1.991618 -1.032575 -1.676643 18 1 0 3.109766 -1.064899 -0.316542 19 8 0 -1.783448 -1.161736 -0.259912 20 8 0 -1.752550 1.170776 -0.231644 21 6 0 -2.435919 0.008529 0.314053 22 1 0 -3.472288 0.023952 -0.044216 23 1 0 -2.283684 -0.006836 1.400409 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9554434 1.0655667 0.9771508 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 381.3072481084 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone Preopt TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000067 0.002593 0.001994 Ang= 0.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.708187639117E-02 A.U. after 15 cycles NFock= 14 Conv=0.77D-08 -V/T= 0.9998 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 -0.000278739 -0.000832187 -0.002400337 2 6 0.008913231 -0.003088046 0.009034509 3 6 0.005922181 0.000271170 0.014908095 4 6 0.002395884 0.006324274 -0.006987796 5 1 0.000343772 0.000834294 0.000197284 6 1 0.001553342 -0.000926493 -0.000667030 7 6 -0.015836690 0.007387644 -0.009857480 8 1 0.000771180 -0.000363561 0.001248731 9 6 -0.011177104 -0.008949004 -0.008592577 10 1 -0.000708896 -0.001064069 0.000195229 11 1 0.002371615 0.000114796 0.000943979 12 1 0.001335350 0.000044602 0.000334227 13 6 0.001050689 -0.000575233 0.001661052 14 1 -0.000572059 0.000054292 0.000563858 15 1 -0.000619005 -0.000149692 0.000096487 16 6 -0.002179405 0.001255859 -0.002510955 17 1 0.000241966 0.000513712 0.001189090 18 1 0.000673821 -0.000621174 0.001019147 19 8 0.003909995 0.002580297 0.000153104 20 8 0.000650007 -0.001495660 0.000234129 21 6 0.001976828 -0.001420456 -0.001619940 22 1 -0.000173392 0.000160886 0.000545480 23 1 -0.000564573 -0.000056251 0.000311713 ------------------------------------------------------------------- Cartesian Forces: Max 0.015836690 RMS 0.004312025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015718404 RMS 0.001971570 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.63D-03 DEPred=-1.61D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.08D-01 DXNew= 3.9563D+00 6.2368D-01 Trust test= 1.01D+00 RLast= 2.08D-01 DXMaxT set to 2.35D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00476 0.00809 0.01389 0.01691 0.01851 Eigenvalues --- 0.01866 0.02137 0.02253 0.02570 0.02970 Eigenvalues --- 0.03212 0.03496 0.03746 0.04072 0.04726 Eigenvalues --- 0.04908 0.05309 0.06544 0.07041 0.07358 Eigenvalues --- 0.07555 0.08016 0.08098 0.08443 0.08638 Eigenvalues --- 0.09777 0.10556 0.10912 0.11253 0.11563 Eigenvalues --- 0.11733 0.12910 0.13337 0.15074 0.15411 Eigenvalues --- 0.16061 0.20152 0.22395 0.24375 0.26234 Eigenvalues --- 0.29052 0.31619 0.33709 0.33747 0.33963 Eigenvalues --- 0.33996 0.34021 0.34093 0.34219 0.34288 Eigenvalues --- 0.34356 0.34509 0.35052 0.35271 0.35893 Eigenvalues --- 0.38530 0.41306 0.44393 0.48806 0.54916 Eigenvalues --- 0.620291000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.01617106D-03 EMin= 4.76113203D-03 Quartic linear search produced a step of 0.07709. Iteration 1 RMS(Cart)= 0.01385126 RMS(Int)= 0.00019862 Iteration 2 RMS(Cart)= 0.00017717 RMS(Int)= 0.00011489 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00011489 Iteration 1 RMS(Cart)= 0.00000451 RMS(Int)= 0.00000178 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000195 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59596 -0.00185 -0.00036 -0.00308 -0.00347 2.59249 R2 2.69113 0.00073 0.00193 0.00386 0.00579 2.69692 R3 2.05423 -0.00039 0.00026 -0.00035 -0.00009 2.05414 R4 4.17767 0.01276 0.00000 0.00000 0.00000 4.17767 R5 2.05989 -0.00016 0.00049 0.00032 0.00080 2.06069 R6 2.84811 -0.00110 0.00074 -0.00139 -0.00065 2.84746 R7 2.61330 -0.00920 0.00266 -0.02053 -0.01784 2.59546 R8 4.09722 0.01572 0.00000 0.00000 0.00000 4.09722 R9 2.06042 -0.00071 0.00064 0.00001 0.00066 2.06108 R10 2.85051 -0.00131 0.00145 -0.00131 0.00012 2.85064 R11 2.05748 -0.00170 0.00025 -0.00408 -0.00383 2.05365 R12 2.02431 -0.00022 0.00064 0.00089 0.00153 2.02584 R13 2.61956 -0.00507 0.00061 -0.00628 -0.00556 2.61399 R14 2.67495 -0.00386 -0.00095 -0.00881 -0.00970 2.66525 R15 2.03040 -0.00103 0.00029 -0.00215 -0.00186 2.02854 R16 2.66829 -0.00107 0.00041 0.00018 0.00061 2.66890 R17 2.09021 -0.00045 -0.00023 -0.00187 -0.00210 2.08811 R18 2.10348 -0.00057 -0.00018 -0.00228 -0.00246 2.10103 R19 2.91999 -0.00130 0.00016 -0.00535 -0.00520 2.91479 R20 2.09656 -0.00132 -0.00031 -0.00539 -0.00570 2.09086 R21 2.09485 0.00104 0.00014 0.00433 0.00447 2.09932 R22 2.75451 -0.00243 -0.00043 -0.00555 -0.00604 2.74847 R23 2.74862 -0.00105 0.00026 -0.00056 -0.00038 2.74824 R24 2.07238 0.00000 0.00010 0.00061 0.00070 2.07308 R25 2.07318 0.00020 0.00001 0.00099 0.00100 2.07418 A1 2.06144 0.00013 0.00042 0.00318 0.00350 2.06494 A2 2.11143 0.00074 0.00057 0.00713 0.00763 2.11906 A3 2.08822 -0.00073 -0.00059 -0.00588 -0.00660 2.08162 A4 1.65584 0.00028 0.00014 0.00614 0.00620 1.66204 A5 2.10100 0.00111 0.00032 0.00452 0.00472 2.10572 A6 2.12212 -0.00136 0.00047 -0.00483 -0.00437 2.11775 A7 1.68651 -0.00011 0.00079 0.01421 0.01499 1.70149 A8 1.64548 0.00025 -0.00132 -0.00650 -0.00778 1.63770 A9 2.01666 0.00011 -0.00067 -0.00406 -0.00472 2.01194 A10 1.67545 0.00095 0.00023 0.01206 0.01228 1.68773 A11 2.10095 0.00003 0.00092 0.00174 0.00204 2.10298 A12 2.10927 -0.00022 -0.00031 -0.00402 -0.00451 2.10475 A13 1.66108 0.00051 0.00168 0.02674 0.02843 1.68951 A14 1.64864 -0.00016 -0.00057 0.00296 0.00244 1.65108 A15 2.03008 -0.00022 -0.00101 -0.01074 -0.01204 2.01804 A16 2.06614 0.00111 -0.00059 -0.00263 -0.00320 2.06294 A17 2.08683 -0.00085 -0.00099 -0.00324 -0.00427 2.08256 A18 2.10914 -0.00015 0.00157 0.00842 0.00993 2.11907 A19 1.45898 -0.00007 -0.00310 -0.01361 -0.01656 1.44242 A20 1.86564 -0.00013 0.00031 0.00256 0.00284 1.86848 A21 1.83325 -0.00162 -0.00231 -0.02944 -0.03170 1.80155 A22 2.32351 0.00058 0.00247 0.01383 0.01606 2.33957 A23 1.94846 -0.00065 -0.00049 -0.00031 -0.00164 1.94681 A24 1.90742 0.00080 0.00060 0.00449 0.00489 1.91231 A25 1.89781 -0.00125 0.00024 -0.00204 -0.00186 1.89595 A26 1.45835 0.00147 -0.00315 -0.00148 -0.00459 1.45376 A27 1.75996 -0.00049 -0.00074 -0.00470 -0.00551 1.75445 A28 2.32784 -0.00034 0.00023 -0.00167 -0.00155 2.32629 A29 1.91699 0.00024 -0.00057 -0.00411 -0.00464 1.91235 A30 1.94727 0.00021 0.00228 0.01005 0.01223 1.95950 A31 1.94954 -0.00043 -0.00001 -0.00662 -0.00662 1.94292 A32 1.87582 -0.00052 -0.00005 -0.00182 -0.00188 1.87395 A33 1.97145 0.00067 -0.00012 0.00111 0.00099 1.97244 A34 1.83326 0.00028 -0.00010 0.00325 0.00314 1.83639 A35 1.92499 0.00014 0.00018 0.00169 0.00182 1.92681 A36 1.90233 -0.00020 0.00008 0.00270 0.00283 1.90515 A37 1.97627 -0.00046 0.00070 -0.00131 -0.00062 1.97566 A38 1.93424 0.00011 0.00096 0.00436 0.00530 1.93954 A39 1.88814 -0.00032 -0.00183 -0.01163 -0.01344 1.87470 A40 1.92190 0.00068 -0.00012 0.00317 0.00301 1.92491 A41 1.90267 -0.00005 0.00025 0.00279 0.00301 1.90568 A42 1.83461 0.00005 -0.00006 0.00260 0.00255 1.83716 A43 1.86542 0.00054 -0.00010 0.00164 0.00167 1.86709 A44 1.86428 -0.00071 -0.00018 0.00110 0.00094 1.86522 A45 1.85823 -0.00080 0.00040 -0.00200 -0.00168 1.85656 A46 1.88144 0.00057 0.00038 0.00441 0.00479 1.88622 A47 1.89290 0.00017 0.00068 0.00303 0.00374 1.89663 A48 1.88619 0.00048 0.00022 0.00215 0.00236 1.88856 A49 1.89389 0.00014 -0.00056 0.00153 0.00100 1.89490 A50 2.04298 -0.00061 -0.00098 -0.00868 -0.00967 2.03331 D1 -1.14601 -0.00055 -0.00055 -0.00128 -0.00183 -1.14784 D2 -2.90215 -0.00081 -0.00163 -0.02264 -0.02432 -2.92647 D3 0.56558 -0.00030 -0.00195 -0.00595 -0.00791 0.55767 D4 1.77046 0.00007 0.00124 0.02014 0.02150 1.79196 D5 0.01432 -0.00019 0.00017 -0.00121 -0.00098 0.01334 D6 -2.80113 0.00032 -0.00015 0.01548 0.01543 -2.78571 D7 -0.02290 0.00027 0.00164 0.01533 0.01704 -0.00586 D8 2.90148 0.00080 0.00175 0.02936 0.03112 2.93260 D9 -2.94246 -0.00054 -0.00030 -0.00751 -0.00764 -2.95010 D10 -0.01808 0.00000 -0.00019 0.00652 0.00644 -0.01164 D11 -2.88996 -0.00076 0.00109 -0.00760 -0.00665 -2.89661 D12 1.06805 -0.00132 -0.00055 -0.01827 -0.01883 1.04922 D13 -0.95725 -0.00142 -0.00028 -0.01070 -0.01096 -0.96822 D14 -0.77129 0.00041 0.00158 0.00060 0.00212 -0.76917 D15 -3.09647 -0.00016 -0.00007 -0.01007 -0.01006 -3.10653 D16 1.16141 -0.00025 0.00020 -0.00251 -0.00219 1.15922 D17 1.25962 0.00055 0.00080 -0.00261 -0.00193 1.25770 D18 -1.06555 -0.00002 -0.00085 -0.01328 -0.01411 -1.07967 D19 -3.09086 -0.00011 -0.00058 -0.00572 -0.00624 -3.09710 D20 -0.50259 0.00067 0.00113 0.00364 0.00476 -0.49782 D21 -2.67225 0.00003 0.00004 -0.00297 -0.00292 -2.67516 D22 1.60827 0.00009 0.00063 -0.00179 -0.00112 1.60715 D23 1.21474 0.00095 0.00056 0.00600 0.00650 1.22123 D24 -0.95492 0.00031 -0.00054 -0.00060 -0.00119 -0.95611 D25 -2.95759 0.00036 0.00005 0.00058 0.00061 -2.95698 D26 2.95036 0.00096 0.00066 0.01804 0.01868 2.96904 D27 0.78070 0.00032 -0.00043 0.01143 0.01099 0.79170 D28 -1.22197 0.00038 0.00016 0.01261 0.01279 -1.20917 D29 1.16979 -0.00009 -0.00131 -0.01229 -0.01358 1.15621 D30 -1.75170 -0.00054 -0.00108 -0.02498 -0.02610 -1.77780 D31 2.90800 0.00109 0.00097 0.02692 0.02808 2.93608 D32 -0.01349 0.00064 0.00119 0.01423 0.01556 0.00208 D33 -0.55544 -0.00045 -0.00072 -0.02248 -0.02314 -0.57859 D34 2.80625 -0.00090 -0.00049 -0.03517 -0.03565 2.77060 D35 -0.95444 0.00011 -0.00050 -0.01045 -0.01087 -0.96531 D36 2.99437 0.00015 0.00040 -0.00779 -0.00727 2.98710 D37 1.06058 -0.00032 -0.00139 -0.01801 -0.01929 1.04129 D38 -3.07212 -0.00017 -0.00175 -0.01904 -0.02087 -3.09298 D39 0.87669 -0.00013 -0.00085 -0.01637 -0.01727 0.85942 D40 -1.05711 -0.00060 -0.00265 -0.02660 -0.02928 -1.08639 D41 1.16955 0.00000 -0.00088 -0.01215 -0.01305 1.15650 D42 -1.16483 0.00004 0.00003 -0.00948 -0.00945 -1.17428 D43 -3.09862 -0.00043 -0.00177 -0.01971 -0.02147 -3.12009 D44 2.74788 0.00091 0.00029 0.01702 0.01725 2.76512 D45 -1.53320 0.00072 0.00015 0.01635 0.01643 -1.51677 D46 0.56576 0.00053 0.00014 0.01916 0.01930 0.58505 D47 1.00763 -0.00008 0.00044 0.00169 0.00211 1.00974 D48 3.00973 -0.00026 0.00029 0.00102 0.00129 3.01103 D49 -1.17449 -0.00045 0.00029 0.00384 0.00416 -1.17033 D50 -0.70308 -0.00054 -0.00101 -0.02832 -0.02918 -0.73226 D51 1.29902 -0.00072 -0.00116 -0.02898 -0.02999 1.26903 D52 -2.88520 -0.00091 -0.00116 -0.02617 -0.02713 -2.91233 D53 -0.06231 -0.00010 0.00098 0.01299 0.01398 -0.04832 D54 1.66661 0.00061 -0.00327 0.00794 0.00465 1.67127 D55 -1.97305 0.00098 0.00200 0.02152 0.02357 -1.94947 D56 -1.75811 -0.00012 0.00402 0.02413 0.02832 -1.72979 D57 -0.02919 0.00059 -0.00024 0.01908 0.01899 -0.01020 D58 2.61433 0.00096 0.00504 0.03266 0.03791 2.65224 D59 1.91297 -0.00167 -0.00125 -0.01779 -0.01908 1.89389 D60 -2.64129 -0.00096 -0.00551 -0.02284 -0.02841 -2.66970 D61 0.00223 -0.00059 -0.00023 -0.00927 -0.00949 -0.00726 D62 1.90395 0.00003 0.00017 0.00123 0.00141 1.90537 D63 -2.82616 -0.00085 -0.00437 -0.02546 -0.02952 -2.85568 D64 -0.09236 0.00064 0.00071 0.01114 0.01185 -0.08051 D65 -1.91165 0.00177 -0.00006 0.00945 0.00940 -1.90225 D66 0.08899 0.00021 -0.00037 0.00333 0.00295 0.09194 D67 2.84791 0.00033 0.00320 0.01114 0.01451 2.86243 D68 -0.04892 -0.00002 -0.00050 -0.00677 -0.00727 -0.05619 D69 2.12744 0.00031 0.00118 0.00045 0.00162 2.12906 D70 -2.15155 0.00072 0.00118 0.00688 0.00806 -2.14349 D71 -2.24429 -0.00008 -0.00055 -0.00017 -0.00069 -2.24498 D72 -0.06793 0.00025 0.00113 0.00706 0.00820 -0.05973 D73 1.93626 0.00066 0.00114 0.01349 0.01464 1.95090 D74 2.03481 -0.00038 -0.00058 -0.00652 -0.00708 2.02773 D75 -2.07201 -0.00005 0.00110 0.00070 0.00181 -2.07020 D76 -0.06782 0.00036 0.00111 0.00713 0.00825 -0.05957 D77 0.14380 -0.00056 -0.00089 -0.00917 -0.01001 0.13379 D78 2.16423 -0.00014 -0.00025 -0.00555 -0.00580 2.15843 D79 -1.89118 -0.00040 -0.00078 -0.01141 -0.01216 -1.90334 D80 -0.14230 0.00032 0.00075 0.00370 0.00442 -0.13788 D81 -2.15952 -0.00017 0.00001 -0.00144 -0.00143 -2.16095 D82 1.89201 0.00017 0.00147 0.00694 0.00840 1.90041 Item Value Threshold Converged? Maximum Force 0.009387 0.000450 NO RMS Force 0.001105 0.000300 NO Maximum Displacement 0.049769 0.001800 NO RMS Displacement 0.013881 0.001200 NO Predicted change in Energy=-5.264213D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.005359 -0.642111 1.626807 2 6 0 1.427371 -1.319325 0.510849 3 6 0 1.162492 1.390004 0.353490 4 6 0 0.862785 0.775520 1.544699 5 1 0 0.606955 -1.167116 2.491227 6 1 0 0.348860 1.305782 2.342018 7 6 0 -0.370768 -0.865157 -0.692371 8 1 0 0.023396 -1.638721 -1.321246 9 6 0 -0.451582 0.511754 -0.797306 10 1 0 -0.131953 1.212973 -1.544597 11 1 0 0.889445 2.432315 0.184365 12 1 0 1.360227 -2.406626 0.461897 13 6 0 2.253833 0.848858 -0.536276 14 1 0 2.124905 1.186036 -1.580625 15 1 0 3.211743 1.301781 -0.199524 16 6 0 2.372575 -0.687912 -0.478283 17 1 0 2.241328 -1.121231 -1.487843 18 1 0 3.404918 -0.963116 -0.173891 19 8 0 -1.426435 -1.340256 0.113258 20 8 0 -1.569490 0.976795 -0.070210 21 6 0 -2.134678 -0.173853 0.616505 22 1 0 -3.188429 -0.263511 0.324885 23 1 0 -1.930417 -0.075057 1.690403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371887 0.000000 3 C 2.403231 2.726791 0.000000 4 C 1.427147 2.403327 1.373461 0.000000 5 H 1.087004 2.148987 3.378965 2.176051 0.000000 6 H 2.176420 3.377507 2.150194 1.086744 2.490803 7 C 2.705931 2.210727 2.920696 3.036109 3.344012 8 H 3.263204 2.330179 3.643550 3.840153 3.885602 9 C 3.054572 2.931653 2.168154 2.698541 3.841036 10 H 3.846117 3.615091 2.304270 3.274846 4.743277 11 H 3.397966 3.804046 1.090674 2.143873 4.284544 12 H 2.143935 1.090471 3.803321 3.397935 2.494391 13 C 2.908712 2.545689 1.508492 2.504167 3.992760 14 H 3.857866 3.337312 2.169941 3.395456 4.941809 15 H 3.461551 3.249433 2.124391 2.972687 4.485589 16 C 2.510534 1.506810 2.544383 2.917801 3.487842 17 H 3.384998 2.167149 3.295557 3.833322 4.301892 18 H 3.017191 2.122840 3.292990 3.526876 3.869505 19 O 2.948196 2.881445 3.770223 3.430169 3.133590 20 O 3.482897 3.819814 2.795352 2.926500 3.986756 21 C 3.331637 3.743189 3.658710 3.278359 3.466656 22 H 4.407516 4.738664 4.654615 4.356588 4.462564 23 H 2.990715 3.770184 3.674211 2.923472 2.876137 6 7 8 9 10 6 H 0.000000 7 C 3.799784 0.000000 8 H 4.711212 1.072030 0.000000 9 C 3.335648 1.383266 2.263771 0.000000 10 H 3.917342 2.258748 2.864642 1.073459 0.000000 11 H 2.493346 3.637324 4.426086 2.539801 2.349331 12 H 4.282486 2.589364 2.357201 3.658577 4.399331 13 C 3.481706 3.138590 3.432066 2.738804 2.615581 14 H 4.307645 3.350339 3.530279 2.776064 2.257306 15 H 3.828257 4.215792 4.479997 3.794923 3.605192 16 C 4.003041 2.757387 2.670818 3.084938 3.320098 17 H 4.913212 2.742516 2.283588 3.224166 3.329292 18 H 4.562586 3.812378 3.634221 4.175702 4.373060 19 O 3.888516 1.410387 2.061284 2.282413 3.308043 20 O 3.099539 2.284033 3.308066 1.412321 2.072706 21 C 3.366701 2.302702 3.249307 2.302549 3.256464 22 H 4.363933 3.055487 3.862223 3.057888 3.875179 23 H 2.743432 2.955398 3.915668 2.952964 3.919020 11 12 13 14 15 11 H 0.000000 12 H 4.869703 0.000000 13 C 2.210931 3.520378 0.000000 14 H 2.488929 4.202838 1.104978 0.000000 15 H 2.611235 4.197365 1.111815 1.761265 0.000000 16 C 3.517755 2.205168 1.542442 2.188191 2.177335 17 H 4.153499 2.496009 2.187895 2.312064 2.910748 18 H 4.240862 2.582384 2.177056 2.869876 2.273265 19 O 4.427262 3.004027 4.331108 4.675833 5.347045 20 O 2.868747 4.507097 3.853750 3.996710 4.794009 21 C 4.015492 4.150125 4.651223 4.982041 5.606034 22 H 4.890427 5.030108 5.621137 5.827836 6.609640 23 H 4.062842 4.215896 4.829044 5.360562 5.648833 16 17 18 19 20 16 C 0.000000 17 H 1.106436 0.000000 18 H 1.110911 1.762218 0.000000 19 O 3.899738 4.007990 4.854551 0.000000 20 O 4.298564 4.575339 5.340294 2.328702 0.000000 21 C 4.666707 4.947245 5.651087 1.454428 1.454306 22 H 5.634710 5.788257 6.649094 2.075762 2.077359 23 H 4.857421 5.347820 5.721018 2.083774 2.082407 21 22 23 21 C 0.000000 22 H 1.097028 0.000000 23 H 1.097607 1.866212 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 0.626814 -0.757754 1.427137 2 6 0 1.059421 -1.369261 0.277797 3 6 0 0.978269 1.355650 0.338320 4 6 0 0.580375 0.668284 1.458857 5 1 0 0.152655 -1.322803 2.225555 6 1 0 0.062588 1.165889 2.274515 7 6 0 -0.643282 -0.696599 -0.961414 8 1 0 -0.268983 -1.441624 -1.635274 9 6 0 -0.629656 0.686575 -0.953115 10 1 0 -0.228479 1.422708 -1.623547 11 1 0 0.781900 2.424514 0.245912 12 1 0 0.924722 -2.441813 0.134213 13 6 0 2.075460 0.815183 -0.544638 14 1 0 2.020904 1.244234 -1.561454 15 1 0 3.042603 1.172516 -0.128611 16 6 0 2.091656 -0.725725 -0.611488 17 1 0 1.983288 -1.065470 -1.658880 18 1 0 3.087574 -1.094856 -0.285891 19 8 0 -1.766350 -1.162214 -0.246492 20 8 0 -1.750115 1.166422 -0.239694 21 6 0 -2.422032 0.005160 0.321558 22 1 0 -3.463489 0.011927 -0.023106 23 1 0 -2.265713 0.002044 1.407972 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9548619 1.0729479 0.9844176 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 381.7640200941 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone Preopt TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.006943 -0.000177 0.001350 Ang= 0.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.769096570866E-02 A.U. after 15 cycles NFock= 14 Conv=0.80D-08 -V/T= 0.9998 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 0.000483679 -0.000554449 -0.000498961 2 6 0.010341138 -0.003691994 0.010035252 3 6 0.011419830 0.006740010 0.010434399 4 6 0.000209526 0.000487830 -0.000442859 5 1 -0.000108766 0.000300026 -0.000429119 6 1 0.000159709 -0.000364128 -0.000314254 7 6 -0.013045776 0.005297417 -0.010004097 8 1 0.000161970 0.000450614 0.000350212 9 6 -0.011487241 -0.008558863 -0.008739287 10 1 -0.001492471 -0.000420842 0.000111635 11 1 0.000600020 -0.000109083 0.000161005 12 1 0.000365873 0.000347476 0.000344976 13 6 0.000217768 -0.000463983 -0.000123844 14 1 -0.000122191 0.000042549 -0.000354958 15 1 -0.000004350 0.000057398 0.000133010 16 6 -0.000062501 0.000455287 -0.000932543 17 1 0.000069525 -0.000013124 0.000087096 18 1 0.000425521 -0.000017877 0.000079078 19 8 0.001017622 -0.000106124 0.000826836 20 8 0.000320825 -0.000016830 -0.000280962 21 6 0.000595639 0.000145655 -0.000602358 22 1 0.000045888 0.000131325 0.000027515 23 1 -0.000111237 -0.000138291 0.000132226 ------------------------------------------------------------------- Cartesian Forces: Max 0.013045776 RMS 0.003984955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016581919 RMS 0.001815585 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 DE= -6.09D-04 DEPred=-5.26D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 3.9563D+00 4.8195D-01 Trust test= 1.16D+00 RLast= 1.61D-01 DXMaxT set to 2.35D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00472 0.00787 0.01384 0.01690 0.01838 Eigenvalues --- 0.01937 0.02127 0.02286 0.02529 0.02817 Eigenvalues --- 0.03229 0.03455 0.03721 0.04069 0.04732 Eigenvalues --- 0.04908 0.05311 0.06389 0.07143 0.07349 Eigenvalues --- 0.07545 0.07961 0.08113 0.08456 0.08646 Eigenvalues --- 0.09617 0.10547 0.10865 0.11147 0.11566 Eigenvalues --- 0.11727 0.12908 0.13285 0.15184 0.15410 Eigenvalues --- 0.16074 0.20140 0.22393 0.24357 0.26193 Eigenvalues --- 0.28715 0.31687 0.33712 0.33828 0.33961 Eigenvalues --- 0.34010 0.34044 0.34113 0.34272 0.34340 Eigenvalues --- 0.34356 0.34479 0.35062 0.35307 0.35988 Eigenvalues --- 0.38544 0.41460 0.44072 0.48823 0.55162 Eigenvalues --- 0.609391000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.27937105D-04 EMin= 4.71802522D-03 Quartic linear search produced a step of 0.21763. Iteration 1 RMS(Cart)= 0.00864691 RMS(Int)= 0.00005217 Iteration 2 RMS(Cart)= 0.00005244 RMS(Int)= 0.00003340 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003340 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59249 -0.00078 -0.00076 -0.00195 -0.00271 2.58978 R2 2.69692 0.00047 0.00126 -0.00056 0.00071 2.69762 R3 2.05414 -0.00045 -0.00002 -0.00112 -0.00114 2.05300 R4 4.17767 0.01465 0.00000 0.00000 0.00000 4.17767 R5 2.06069 -0.00038 0.00017 -0.00111 -0.00094 2.05975 R6 2.84746 0.00103 -0.00014 0.00401 0.00386 2.85132 R7 2.59546 -0.00056 -0.00388 0.00314 -0.00073 2.59473 R8 4.09722 0.01658 0.00000 0.00000 0.00000 4.09722 R9 2.06108 -0.00028 0.00014 -0.00042 -0.00027 2.06080 R10 2.85064 0.00049 0.00003 0.00387 0.00389 2.85453 R11 2.05365 -0.00048 -0.00083 -0.00116 -0.00199 2.05166 R12 2.02584 -0.00047 0.00033 -0.00087 -0.00054 2.02531 R13 2.61399 -0.00292 -0.00121 -0.00236 -0.00354 2.61046 R14 2.66525 -0.00045 -0.00211 -0.00101 -0.00311 2.66214 R15 2.02854 -0.00080 -0.00040 -0.00199 -0.00240 2.02614 R16 2.66890 -0.00063 0.00013 -0.00056 -0.00042 2.66848 R17 2.08811 0.00036 -0.00046 0.00118 0.00072 2.08883 R18 2.10103 0.00006 -0.00054 0.00001 -0.00052 2.10050 R19 2.91479 0.00022 -0.00113 -0.00029 -0.00144 2.91336 R20 2.09086 -0.00008 -0.00124 -0.00033 -0.00157 2.08929 R21 2.09932 0.00042 0.00097 0.00157 0.00254 2.10186 R22 2.74847 -0.00042 -0.00131 0.00019 -0.00115 2.74732 R23 2.74824 -0.00053 -0.00008 -0.00095 -0.00106 2.74718 R24 2.07308 -0.00006 0.00015 0.00004 0.00020 2.07328 R25 2.07418 0.00010 0.00022 0.00044 0.00066 2.07483 A1 2.06494 0.00039 0.00076 0.00107 0.00180 2.06674 A2 2.11906 -0.00011 0.00166 -0.00097 0.00069 2.11975 A3 2.08162 -0.00023 -0.00144 -0.00087 -0.00233 2.07930 A4 1.66204 0.00036 0.00135 0.00215 0.00346 1.66550 A5 2.10572 0.00022 0.00103 -0.00157 -0.00059 2.10513 A6 2.11775 -0.00043 -0.00095 0.00030 -0.00066 2.11710 A7 1.70149 -0.00030 0.00326 0.00474 0.00800 1.70950 A8 1.63770 0.00008 -0.00169 -0.00370 -0.00538 1.63232 A9 2.01194 0.00016 -0.00103 0.00022 -0.00080 2.01114 A10 1.68773 0.00016 0.00267 0.00014 0.00280 1.69053 A11 2.10298 0.00029 0.00044 0.00073 0.00098 2.10396 A12 2.10475 -0.00041 -0.00098 0.00012 -0.00090 2.10385 A13 1.68951 -0.00018 0.00619 0.00541 0.01161 1.70112 A14 1.65108 0.00016 0.00053 -0.00275 -0.00221 1.64887 A15 2.01804 0.00007 -0.00262 -0.00187 -0.00457 2.01347 A16 2.06294 0.00037 -0.00070 0.00018 -0.00051 2.06243 A17 2.08256 -0.00026 -0.00093 -0.00165 -0.00259 2.07997 A18 2.11907 -0.00007 0.00216 0.00034 0.00249 2.12156 A19 1.44242 0.00032 -0.00360 0.00314 -0.00042 1.44199 A20 1.86848 -0.00010 0.00062 0.00291 0.00347 1.87195 A21 1.80155 -0.00086 -0.00690 -0.01430 -0.02117 1.78037 A22 2.33957 -0.00004 0.00350 -0.00076 0.00267 2.34224 A23 1.94681 -0.00016 -0.00036 0.00264 0.00205 1.94886 A24 1.91231 0.00040 0.00106 0.00066 0.00165 1.91396 A25 1.89595 -0.00119 -0.00041 -0.00126 -0.00170 1.89425 A26 1.45376 0.00114 -0.00100 0.01326 0.01228 1.46604 A27 1.75445 -0.00012 -0.00120 -0.00068 -0.00189 1.75256 A28 2.32629 -0.00001 -0.00034 -0.00084 -0.00122 2.32507 A29 1.91235 0.00055 -0.00101 0.00078 -0.00022 1.91213 A30 1.95950 -0.00050 0.00266 -0.00565 -0.00303 1.95647 A31 1.94292 -0.00007 -0.00144 0.00042 -0.00102 1.94190 A32 1.87395 -0.00016 -0.00041 -0.00166 -0.00207 1.87188 A33 1.97244 0.00024 0.00022 0.00071 0.00091 1.97335 A34 1.83639 0.00009 0.00068 0.00095 0.00163 1.83802 A35 1.92681 0.00016 0.00040 -0.00019 0.00019 1.92700 A36 1.90515 -0.00030 0.00062 -0.00027 0.00037 1.90552 A37 1.97566 0.00005 -0.00013 -0.00046 -0.00059 1.97506 A38 1.93954 -0.00005 0.00115 0.00023 0.00139 1.94093 A39 1.87470 0.00006 -0.00293 0.00138 -0.00155 1.87315 A40 1.92491 0.00028 0.00065 -0.00030 0.00035 1.92525 A41 1.90568 -0.00036 0.00066 -0.00036 0.00030 1.90597 A42 1.83716 -0.00001 0.00056 -0.00046 0.00009 1.83725 A43 1.86709 -0.00041 0.00036 -0.00082 -0.00042 1.86667 A44 1.86522 -0.00040 0.00020 -0.00097 -0.00076 1.86446 A45 1.85656 -0.00010 -0.00037 0.00084 0.00045 1.85700 A46 1.88622 0.00021 0.00104 0.00146 0.00250 1.88873 A47 1.89663 -0.00014 0.00081 -0.00020 0.00062 1.89725 A48 1.88856 0.00004 0.00051 -0.00127 -0.00075 1.88780 A49 1.89490 0.00006 0.00022 0.00157 0.00180 1.89669 A50 2.03331 -0.00008 -0.00210 -0.00215 -0.00426 2.02905 D1 -1.14784 -0.00054 -0.00040 0.00170 0.00130 -1.14654 D2 -2.92647 -0.00046 -0.00529 -0.00491 -0.01020 -2.93667 D3 0.55767 -0.00029 -0.00172 -0.00129 -0.00301 0.55466 D4 1.79196 -0.00031 0.00468 -0.00278 0.00193 1.79390 D5 0.01334 -0.00023 -0.00021 -0.00938 -0.00958 0.00376 D6 -2.78571 -0.00006 0.00336 -0.00576 -0.00238 -2.78809 D7 -0.00586 0.00005 0.00371 0.00311 0.00683 0.00097 D8 2.93260 0.00027 0.00677 -0.00291 0.00387 2.93646 D9 -2.95010 -0.00018 -0.00166 0.00750 0.00588 -2.94423 D10 -0.01164 0.00003 0.00140 0.00148 0.00291 -0.00873 D11 -2.89661 -0.00031 -0.00145 -0.00853 -0.01004 -2.90664 D12 1.04922 -0.00035 -0.00410 -0.00902 -0.01314 1.03608 D13 -0.96822 -0.00037 -0.00239 -0.00447 -0.00687 -0.97509 D14 -0.76917 -0.00007 0.00046 -0.00879 -0.00834 -0.77751 D15 -3.10653 -0.00011 -0.00219 -0.00928 -0.01144 -3.11797 D16 1.15922 -0.00012 -0.00048 -0.00473 -0.00517 1.15405 D17 1.25770 0.00006 -0.00042 -0.00857 -0.00903 1.24867 D18 -1.07967 0.00002 -0.00307 -0.00906 -0.01213 -1.09179 D19 -3.09710 0.00001 -0.00136 -0.00451 -0.00586 -3.10296 D20 -0.49782 0.00027 0.00104 -0.00460 -0.00358 -0.50140 D21 -2.67516 -0.00011 -0.00064 -0.00404 -0.00468 -2.67984 D22 1.60715 -0.00011 -0.00024 -0.00439 -0.00463 1.60253 D23 1.22123 0.00068 0.00141 -0.00434 -0.00295 1.21828 D24 -0.95611 0.00030 -0.00026 -0.00377 -0.00405 -0.96016 D25 -2.95698 0.00030 0.00013 -0.00413 -0.00400 -2.96098 D26 2.96904 0.00041 0.00406 -0.00083 0.00322 2.97226 D27 0.79170 0.00004 0.00239 -0.00027 0.00212 0.79381 D28 -1.20917 0.00004 0.00278 -0.00062 0.00217 -1.20701 D29 1.15621 0.00041 -0.00296 -0.00153 -0.00449 1.15171 D30 -1.77780 0.00021 -0.00568 0.00487 -0.00082 -1.77862 D31 2.93608 0.00036 0.00611 0.00516 0.01131 2.94739 D32 0.00208 0.00016 0.00339 0.01156 0.01498 0.01706 D33 -0.57859 0.00022 -0.00504 0.00160 -0.00342 -0.58201 D34 2.77060 0.00002 -0.00776 0.00800 0.00025 2.77085 D35 -0.96531 0.00025 -0.00237 -0.00654 -0.00887 -0.97417 D36 2.98710 0.00005 -0.00158 -0.01013 -0.01168 2.97542 D37 1.04129 0.00038 -0.00420 -0.00644 -0.01059 1.03070 D38 -3.09298 -0.00004 -0.00454 -0.00847 -0.01303 -3.10602 D39 0.85942 -0.00024 -0.00376 -0.01206 -0.01585 0.84357 D40 -1.08639 0.00009 -0.00637 -0.00837 -0.01476 -1.10115 D41 1.15650 -0.00010 -0.00284 -0.00690 -0.00974 1.14676 D42 -1.17428 -0.00031 -0.00206 -0.01049 -0.01255 -1.18683 D43 -3.12009 0.00002 -0.00467 -0.00680 -0.01146 -3.13155 D44 2.76512 -0.00002 0.00375 -0.00711 -0.00338 2.76175 D45 -1.51677 -0.00003 0.00358 -0.00671 -0.00315 -1.51992 D46 0.58505 -0.00037 0.00420 -0.00773 -0.00353 0.58152 D47 1.00974 -0.00022 0.00046 -0.00561 -0.00514 1.00459 D48 3.01103 -0.00024 0.00028 -0.00521 -0.00492 3.00611 D49 -1.17033 -0.00057 0.00090 -0.00623 -0.00530 -1.17563 D50 -0.73226 -0.00010 -0.00635 -0.00999 -0.01629 -0.74855 D51 1.26903 -0.00012 -0.00653 -0.00959 -0.01607 1.25296 D52 -2.91233 -0.00045 -0.00590 -0.01061 -0.01645 -2.92878 D53 -0.04832 0.00024 0.00304 0.00955 0.01260 -0.03573 D54 1.67127 0.00070 0.00101 0.02719 0.02820 1.69946 D55 -1.94947 0.00070 0.00513 0.01059 0.01574 -1.93374 D56 -1.72979 -0.00010 0.00616 0.00238 0.00858 -1.72121 D57 -0.01020 0.00036 0.00413 0.02002 0.02418 0.01398 D58 2.65224 0.00036 0.00825 0.00342 0.01172 2.66397 D59 1.89389 -0.00062 -0.00415 -0.00527 -0.00944 1.88445 D60 -2.66970 -0.00016 -0.00618 0.01237 0.00616 -2.66354 D61 -0.00726 -0.00016 -0.00207 -0.00423 -0.00630 -0.01356 D62 1.90537 -0.00010 0.00031 0.00195 0.00228 1.90765 D63 -2.85568 -0.00012 -0.00642 0.00047 -0.00591 -2.86159 D64 -0.08051 0.00027 0.00258 0.00540 0.00799 -0.07252 D65 -1.90225 0.00118 0.00205 0.00277 0.00483 -1.89742 D66 0.09194 -0.00001 0.00064 0.00132 0.00195 0.09390 D67 2.86243 0.00007 0.00316 -0.01052 -0.00733 2.85510 D68 -0.05619 0.00005 -0.00158 0.00803 0.00644 -0.04975 D69 2.12906 0.00025 0.00035 0.00776 0.00810 2.13716 D70 -2.14349 0.00019 0.00175 0.00683 0.00858 -2.13491 D71 -2.24498 -0.00017 -0.00015 0.00709 0.00695 -2.23803 D72 -0.05973 0.00003 0.00179 0.00682 0.00861 -0.05112 D73 1.95090 -0.00003 0.00319 0.00589 0.00908 1.95999 D74 2.02773 -0.00020 -0.00154 0.00620 0.00467 2.03240 D75 -2.07020 0.00000 0.00039 0.00593 0.00633 -2.06387 D76 -0.05957 -0.00006 0.00180 0.00501 0.00680 -0.05276 D77 0.13379 -0.00030 -0.00218 -0.00442 -0.00658 0.12721 D78 2.15843 -0.00020 -0.00126 -0.00475 -0.00601 2.15242 D79 -1.90334 -0.00025 -0.00265 -0.00659 -0.00923 -1.91257 D80 -0.13788 0.00021 0.00096 0.00196 0.00292 -0.13496 D81 -2.16095 -0.00001 -0.00031 0.00046 0.00016 -2.16079 D82 1.90041 0.00003 0.00183 0.00295 0.00478 1.90519 Item Value Threshold Converged? Maximum Force 0.001806 0.000450 NO RMS Force 0.000320 0.000300 NO Maximum Displacement 0.032148 0.001800 NO RMS Displacement 0.008656 0.001200 NO Predicted change in Energy=-8.531613D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.996221 -0.639653 1.625698 2 6 0 1.418222 -1.319424 0.513059 3 6 0 1.161338 1.391557 0.352651 4 6 0 0.861572 0.779182 1.544485 5 1 0 0.591927 -1.160780 2.488971 6 1 0 0.350727 1.308862 2.342735 7 6 0 -0.368160 -0.857043 -0.704461 8 1 0 0.032045 -1.626602 -1.333950 9 6 0 -0.453718 0.518344 -0.800599 10 1 0 -0.148965 1.222340 -1.549667 11 1 0 0.903866 2.438250 0.187131 12 1 0 1.353381 -2.406575 0.468958 13 6 0 2.251532 0.844653 -0.538491 14 1 0 2.119906 1.178599 -1.583946 15 1 0 3.209453 1.298419 -0.203827 16 6 0 2.369399 -0.691225 -0.475512 17 1 0 2.244054 -1.127370 -1.483694 18 1 0 3.400888 -0.966517 -0.163487 19 8 0 -1.411002 -1.341084 0.109628 20 8 0 -1.568914 0.975166 -0.064617 21 6 0 -2.123882 -0.181212 0.619618 22 1 0 -3.178994 -0.274046 0.333575 23 1 0 -1.918457 -0.086013 1.693974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370452 0.000000 3 C 2.402858 2.727845 0.000000 4 C 1.427521 2.403715 1.373074 0.000000 5 H 1.086402 2.147594 3.376762 2.174446 0.000000 6 H 2.174284 3.375669 2.150433 1.085691 2.485697 7 C 2.708955 2.210726 2.917714 3.040926 3.348438 8 H 3.265459 2.329654 3.637199 3.842044 3.891682 9 C 3.054537 2.933811 2.168155 2.701378 3.838502 10 H 3.855050 3.629253 2.316106 3.285020 4.747503 11 H 3.398748 3.806692 1.090529 2.143993 4.283549 12 H 2.141874 1.089975 3.804762 3.398188 2.492443 13 C 2.909069 2.546251 1.510550 2.505008 3.992691 14 H 3.856232 3.336152 2.171316 3.395589 4.939238 15 H 3.464344 3.252005 2.124409 2.973003 4.488904 16 C 2.510650 1.508855 2.546222 2.918223 3.488273 17 H 3.385745 2.169310 3.299914 3.836152 4.302640 18 H 3.015037 2.124435 3.292795 3.523175 3.868273 19 O 2.930051 2.857925 3.760761 3.423293 3.115367 20 O 3.470551 3.810753 2.793166 2.921453 3.968919 21 C 3.310198 3.722013 3.652061 3.269660 3.439427 22 H 4.385848 4.717989 4.648987 4.347616 4.433043 23 H 2.967579 3.748238 3.669809 2.915386 2.844147 6 7 8 9 10 6 H 0.000000 7 C 3.807012 0.000000 8 H 4.715561 1.071747 0.000000 9 C 3.339550 1.381395 2.263012 0.000000 10 H 3.925299 2.255273 2.862826 1.072189 0.000000 11 H 2.495618 3.643068 4.426825 2.550428 2.367141 12 H 4.280283 2.596472 2.367438 3.665041 4.415984 13 C 3.482816 3.128275 3.415550 2.737437 2.632017 14 H 4.308803 3.332837 3.505826 2.770039 2.269552 15 H 3.828498 4.206657 4.464174 3.792555 3.618846 16 C 4.002236 2.752116 2.659901 3.088483 3.340314 17 H 4.915431 2.739332 2.272584 3.233105 3.354404 18 H 4.556531 3.809247 3.626955 4.179559 4.394775 19 O 3.887501 1.408743 2.061024 2.280872 3.304110 20 O 3.097050 2.282148 3.308092 1.412097 2.069475 21 C 3.363502 2.300542 3.248630 2.301269 3.252085 22 H 4.359042 3.052571 3.862747 3.056363 3.868701 23 H 2.741489 2.958108 3.917422 2.955266 3.919707 11 12 13 14 15 11 H 0.000000 12 H 4.873789 0.000000 13 C 2.209589 3.520243 0.000000 14 H 2.490420 4.201838 1.105361 0.000000 15 H 2.601498 4.198168 1.111537 1.762441 0.000000 16 C 3.518593 2.206069 1.541681 2.187948 2.176738 17 H 4.159496 2.498502 2.186856 2.311483 2.907664 18 H 4.236802 2.581867 2.177610 2.874046 2.273370 19 O 4.432605 2.984326 4.314124 4.656641 5.330463 20 O 2.884204 4.501187 3.851935 3.994639 4.791312 21 C 4.026895 4.131138 4.640891 4.971370 5.595698 22 H 4.903849 5.010831 5.612718 5.819399 6.601037 23 H 4.075290 4.194115 4.820669 5.352792 5.640369 16 17 18 19 20 16 C 0.000000 17 H 1.105606 0.000000 18 H 1.112257 1.762693 0.000000 19 O 3.880224 3.992966 4.834168 0.000000 20 O 4.296045 4.579646 5.336558 2.328156 0.000000 21 C 4.652848 4.939433 5.634984 1.453819 1.453746 22 H 5.622572 5.782739 6.634865 2.077141 2.076401 23 H 4.843414 5.339335 5.702709 2.083955 2.083488 21 22 23 21 C 0.000000 22 H 1.097132 0.000000 23 H 1.097954 1.864133 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 0.615714 -0.752640 1.428238 2 6 0 1.048788 -1.369154 0.283469 3 6 0 0.977060 1.357229 0.336631 4 6 0 0.577830 0.674052 1.458778 5 1 0 0.134976 -1.311727 2.226098 6 1 0 0.062478 1.172450 2.274092 7 6 0 -0.639445 -0.689381 -0.971556 8 1 0 -0.258535 -1.432135 -1.643765 9 6 0 -0.630468 0.691910 -0.957239 10 1 0 -0.242869 1.430618 -1.630787 11 1 0 0.796891 2.429017 0.246832 12 1 0 0.915793 -2.442289 0.146573 13 6 0 2.073396 0.809184 -0.546237 14 1 0 2.017163 1.233547 -1.565343 15 1 0 3.040478 1.167804 -0.131919 16 6 0 2.087880 -0.731293 -0.605387 17 1 0 1.985983 -1.076142 -1.650883 18 1 0 3.082073 -1.100948 -0.270645 19 8 0 -1.751638 -1.163684 -0.248631 20 8 0 -1.749670 1.164445 -0.237436 21 6 0 -2.412715 -0.001734 0.322720 22 1 0 -3.455686 0.001398 -0.017721 23 1 0 -2.256529 -0.006720 1.409497 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9522330 1.0775376 0.9890236 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 381.9894714576 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone Preopt TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000623 0.000601 0.000048 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.779553340845E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9998 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 0.000291187 0.000113621 0.000201548 2 6 0.012262777 -0.003609217 0.008560432 3 6 0.013108037 0.006614414 0.009813641 4 6 -0.000160165 0.000035194 -0.000984989 5 1 -0.000159560 0.000003697 -0.000098882 6 1 -0.000008237 0.000139958 -0.000014276 7 6 -0.011940767 0.003541355 -0.009498615 8 1 0.000092200 0.000359790 0.000053531 9 6 -0.011650985 -0.006992842 -0.009061535 10 1 -0.000690802 0.000195817 -0.000068155 11 1 -0.000041695 -0.000291468 -0.000062166 12 1 0.000039387 0.000150049 -0.000003872 13 6 -0.000666258 0.000037106 0.000206324 14 1 -0.000066703 0.000002728 -0.000101232 15 1 0.000103328 0.000102639 0.000036867 16 6 0.000086638 -0.000078997 0.000324915 17 1 -0.000026115 -0.000217044 -0.000093410 18 1 -0.000177825 0.000136894 -0.000112692 19 8 -0.000222634 -0.000787366 0.000930927 20 8 -0.000022757 0.000259723 0.000059767 21 6 -0.000300249 0.000457426 0.000100032 22 1 0.000065257 -0.000034964 -0.000141491 23 1 0.000085943 -0.000138516 -0.000046668 ------------------------------------------------------------------- Cartesian Forces: Max 0.013108037 RMS 0.003929389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016214033 RMS 0.001792078 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -1.05D-04 DEPred=-8.53D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 8.94D-02 DXNew= 3.9563D+00 2.6834D-01 Trust test= 1.23D+00 RLast= 8.94D-02 DXMaxT set to 2.35D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00420 0.00732 0.01384 0.01672 0.01808 Eigenvalues --- 0.01912 0.02085 0.02233 0.02580 0.02892 Eigenvalues --- 0.03236 0.03401 0.03652 0.04038 0.04740 Eigenvalues --- 0.04891 0.05314 0.06342 0.07142 0.07314 Eigenvalues --- 0.07661 0.07891 0.08125 0.08459 0.08637 Eigenvalues --- 0.09729 0.10489 0.10857 0.11193 0.11620 Eigenvalues --- 0.11732 0.12807 0.13172 0.15170 0.15518 Eigenvalues --- 0.15958 0.20157 0.22037 0.24385 0.26453 Eigenvalues --- 0.29489 0.31752 0.33729 0.33824 0.33964 Eigenvalues --- 0.34000 0.34059 0.34091 0.34273 0.34297 Eigenvalues --- 0.34356 0.34782 0.35272 0.35400 0.36266 Eigenvalues --- 0.38587 0.41396 0.44035 0.49157 0.55580 Eigenvalues --- 0.622841000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-2.55544299D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.31299 -0.31299 Iteration 1 RMS(Cart)= 0.00698620 RMS(Int)= 0.00002461 Iteration 2 RMS(Cart)= 0.00003295 RMS(Int)= 0.00000853 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000853 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58978 0.00029 -0.00085 0.00069 -0.00015 2.58963 R2 2.69762 0.00062 0.00022 0.00029 0.00051 2.69814 R3 2.05300 -0.00002 -0.00036 0.00018 -0.00017 2.05283 R4 4.17767 0.01504 0.00000 0.00000 0.00000 4.17767 R5 2.05975 -0.00015 -0.00029 -0.00032 -0.00061 2.05915 R6 2.85132 0.00002 0.00121 -0.00135 -0.00014 2.85118 R7 2.59473 -0.00051 -0.00023 -0.00211 -0.00233 2.59240 R8 4.09722 0.01621 0.00000 0.00000 0.00000 4.09722 R9 2.06080 -0.00026 -0.00009 -0.00065 -0.00074 2.06006 R10 2.85453 -0.00028 0.00122 -0.00190 -0.00069 2.85384 R11 2.05166 0.00006 -0.00062 0.00042 -0.00020 2.05146 R12 2.02531 -0.00026 -0.00017 -0.00057 -0.00074 2.02457 R13 2.61046 -0.00122 -0.00111 0.00141 0.00031 2.61077 R14 2.66214 0.00089 -0.00097 0.00167 0.00070 2.66284 R15 2.02614 -0.00002 -0.00075 0.00035 -0.00040 2.02574 R16 2.66848 0.00016 -0.00013 0.00081 0.00068 2.66915 R17 2.08883 0.00010 0.00023 0.00015 0.00037 2.08920 R18 2.10050 0.00014 -0.00016 0.00039 0.00023 2.10073 R19 2.91336 0.00070 -0.00045 0.00045 -0.00001 2.91335 R20 2.08929 0.00017 -0.00049 0.00047 -0.00002 2.08928 R21 2.10186 -0.00023 0.00080 -0.00087 -0.00007 2.10179 R22 2.74732 0.00026 -0.00036 0.00083 0.00046 2.74779 R23 2.74718 0.00005 -0.00033 0.00025 -0.00008 2.74710 R24 2.07328 -0.00002 0.00006 -0.00001 0.00005 2.07333 R25 2.07483 -0.00004 0.00021 -0.00016 0.00004 2.07487 A1 2.06674 0.00018 0.00056 -0.00004 0.00051 2.06725 A2 2.11975 -0.00012 0.00021 -0.00017 0.00005 2.11980 A3 2.07930 -0.00002 -0.00073 -0.00015 -0.00088 2.07842 A4 1.66550 0.00031 0.00108 -0.00013 0.00094 1.66644 A5 2.10513 0.00029 -0.00019 0.00078 0.00059 2.10571 A6 2.11710 -0.00056 -0.00021 -0.00033 -0.00054 2.11655 A7 1.70950 -0.00052 0.00251 0.00079 0.00331 1.71281 A8 1.63232 0.00025 -0.00168 -0.00160 -0.00329 1.62903 A9 2.01114 0.00024 -0.00025 -0.00014 -0.00039 2.01076 A10 1.69053 0.00021 0.00088 -0.00218 -0.00131 1.68922 A11 2.10396 0.00018 0.00031 0.00043 0.00072 2.10468 A12 2.10385 -0.00039 -0.00028 0.00186 0.00156 2.10541 A13 1.70112 -0.00052 0.00363 -0.00150 0.00214 1.70326 A14 1.64887 0.00022 -0.00069 -0.00196 -0.00265 1.64622 A15 2.01347 0.00024 -0.00143 -0.00017 -0.00160 2.01187 A16 2.06243 0.00047 -0.00016 0.00094 0.00077 2.06320 A17 2.07997 -0.00004 -0.00081 0.00066 -0.00015 2.07982 A18 2.12156 -0.00036 0.00078 -0.00113 -0.00034 2.12121 A19 1.44199 0.00040 -0.00013 0.00094 0.00083 1.44283 A20 1.87195 -0.00052 0.00109 0.00127 0.00232 1.87427 A21 1.78037 -0.00006 -0.00663 -0.00570 -0.01231 1.76806 A22 2.34224 -0.00011 0.00084 -0.00100 -0.00018 2.34206 A23 1.94886 0.00000 0.00064 0.00168 0.00229 1.95115 A24 1.91396 0.00019 0.00052 0.00039 0.00089 1.91486 A25 1.89425 -0.00109 -0.00053 -0.00104 -0.00160 1.89264 A26 1.46604 0.00074 0.00384 0.00367 0.00753 1.47357 A27 1.75256 0.00025 -0.00059 0.00027 -0.00032 1.75224 A28 2.32507 0.00011 -0.00038 0.00221 0.00180 2.32687 A29 1.91213 0.00028 -0.00007 -0.00048 -0.00056 1.91157 A30 1.95647 -0.00032 -0.00095 -0.00323 -0.00419 1.95229 A31 1.94190 -0.00012 -0.00032 -0.00070 -0.00102 1.94089 A32 1.87188 -0.00013 -0.00065 -0.00038 -0.00103 1.87085 A33 1.97335 0.00035 0.00029 0.00108 0.00135 1.97470 A34 1.83802 0.00007 0.00051 -0.00001 0.00050 1.83852 A35 1.92700 0.00015 0.00006 -0.00033 -0.00027 1.92673 A36 1.90552 -0.00035 0.00012 0.00028 0.00041 1.90593 A37 1.97506 0.00020 -0.00019 0.00005 -0.00015 1.97492 A38 1.94093 -0.00021 0.00043 -0.00127 -0.00083 1.94009 A39 1.87315 0.00006 -0.00048 0.00045 -0.00003 1.87312 A40 1.92525 0.00032 0.00011 0.00107 0.00118 1.92644 A41 1.90597 -0.00040 0.00009 -0.00011 -0.00001 1.90596 A42 1.83725 0.00001 0.00003 -0.00022 -0.00019 1.83706 A43 1.86667 -0.00039 -0.00013 -0.00055 -0.00068 1.86599 A44 1.86446 -0.00007 -0.00024 0.00056 0.00032 1.86478 A45 1.85700 0.00004 0.00014 0.00068 0.00081 1.85781 A46 1.88873 0.00003 0.00078 -0.00053 0.00026 1.88899 A47 1.89725 -0.00025 0.00019 -0.00166 -0.00147 1.89578 A48 1.88780 0.00009 -0.00024 0.00008 -0.00016 1.88765 A49 1.89669 -0.00003 0.00056 0.00051 0.00108 1.89777 A50 2.02905 0.00012 -0.00133 0.00093 -0.00040 2.02865 D1 -1.14654 -0.00068 0.00041 0.00110 0.00152 -1.14502 D2 -2.93667 -0.00032 -0.00319 0.00007 -0.00312 -2.93980 D3 0.55466 -0.00029 -0.00094 -0.00094 -0.00188 0.55278 D4 1.79390 -0.00044 0.00060 -0.00099 -0.00038 1.79352 D5 0.00376 -0.00008 -0.00300 -0.00202 -0.00502 -0.00126 D6 -2.78809 -0.00005 -0.00075 -0.00303 -0.00378 -2.79187 D7 0.00097 -0.00006 0.00214 -0.00057 0.00157 0.00254 D8 2.93646 0.00025 0.00121 0.00180 0.00301 2.93948 D9 -2.94423 -0.00028 0.00184 0.00148 0.00332 -2.94091 D10 -0.00873 0.00003 0.00091 0.00385 0.00476 -0.00397 D11 -2.90664 -0.00033 -0.00314 -0.00657 -0.00972 -2.91636 D12 1.03608 -0.00027 -0.00411 -0.00595 -0.01007 1.02601 D13 -0.97509 -0.00026 -0.00215 -0.00434 -0.00650 -0.98159 D14 -0.77751 -0.00006 -0.00261 -0.00563 -0.00824 -0.78575 D15 -3.11797 0.00000 -0.00358 -0.00502 -0.00859 -3.12656 D16 1.15405 0.00001 -0.00162 -0.00341 -0.00502 1.14903 D17 1.24867 0.00016 -0.00283 -0.00597 -0.00880 1.23987 D18 -1.09179 0.00022 -0.00380 -0.00535 -0.00915 -1.10094 D19 -3.10296 0.00023 -0.00183 -0.00375 -0.00558 -3.10854 D20 -0.50140 0.00029 -0.00112 -0.00272 -0.00384 -0.50524 D21 -2.67984 -0.00011 -0.00146 -0.00319 -0.00465 -2.68449 D22 1.60253 -0.00005 -0.00145 -0.00252 -0.00397 1.59856 D23 1.21828 0.00073 -0.00092 -0.00393 -0.00487 1.21341 D24 -0.96016 0.00033 -0.00127 -0.00440 -0.00567 -0.96583 D25 -2.96098 0.00039 -0.00125 -0.00374 -0.00500 -2.96598 D26 2.97226 0.00031 0.00101 -0.00386 -0.00285 2.96941 D27 0.79381 -0.00010 0.00066 -0.00432 -0.00365 0.79016 D28 -1.20701 -0.00004 0.00068 -0.00366 -0.00298 -1.20998 D29 1.15171 0.00068 -0.00141 0.00232 0.00090 1.15261 D30 -1.77862 0.00032 -0.00026 -0.00034 -0.00061 -1.77923 D31 2.94739 0.00024 0.00354 -0.00074 0.00280 2.95019 D32 0.01706 -0.00012 0.00469 -0.00340 0.00129 0.01835 D33 -0.58201 0.00038 -0.00107 0.00557 0.00450 -0.57751 D34 2.77085 0.00002 0.00008 0.00291 0.00300 2.77384 D35 -0.97417 0.00014 -0.00277 -0.00616 -0.00892 -0.98310 D36 2.97542 -0.00005 -0.00366 -0.00967 -0.01332 2.96210 D37 1.03070 0.00017 -0.00331 -0.00695 -0.01026 1.02044 D38 -3.10602 0.00002 -0.00408 -0.00576 -0.00984 -3.11586 D39 0.84357 -0.00017 -0.00496 -0.00927 -0.01424 0.82934 D40 -1.10115 0.00005 -0.00462 -0.00655 -0.01117 -1.11232 D41 1.14676 -0.00018 -0.00305 -0.00500 -0.00804 1.13872 D42 -1.18683 -0.00037 -0.00393 -0.00851 -0.01243 -1.19926 D43 -3.13155 -0.00015 -0.00359 -0.00579 -0.00937 -3.14092 D44 2.76175 -0.00004 -0.00106 -0.00905 -0.01011 2.75163 D45 -1.51992 -0.00010 -0.00099 -0.00964 -0.01063 -1.53056 D46 0.58152 -0.00040 -0.00111 -0.00889 -0.01000 0.57152 D47 1.00459 -0.00034 -0.00161 -0.00563 -0.00724 0.99736 D48 3.00611 -0.00040 -0.00154 -0.00623 -0.00775 2.99836 D49 -1.17563 -0.00071 -0.00166 -0.00547 -0.00712 -1.18275 D50 -0.74855 0.00009 -0.00510 -0.00295 -0.00805 -0.75660 D51 1.25296 0.00003 -0.00503 -0.00354 -0.00857 1.24439 D52 -2.92878 -0.00027 -0.00515 -0.00279 -0.00793 -2.93671 D53 -0.03573 0.00011 0.00394 0.00642 0.01036 -0.02536 D54 1.69946 0.00014 0.00883 0.01182 0.02065 1.72011 D55 -1.93374 0.00022 0.00493 0.00685 0.01178 -1.92196 D56 -1.72121 0.00011 0.00269 0.00418 0.00687 -1.71434 D57 0.01398 0.00013 0.00757 0.00959 0.01716 0.03114 D58 2.66397 0.00022 0.00367 0.00461 0.00829 2.67225 D59 1.88445 -0.00013 -0.00295 0.00062 -0.00233 1.88212 D60 -2.66354 -0.00010 0.00193 0.00603 0.00795 -2.65559 D61 -0.01356 -0.00002 -0.00197 0.00105 -0.00092 -0.01447 D62 1.90765 -0.00036 0.00071 0.00034 0.00107 1.90871 D63 -2.86159 0.00005 -0.00185 -0.00051 -0.00237 -2.86396 D64 -0.07252 0.00019 0.00250 0.00151 0.00401 -0.06851 D65 -1.89742 0.00086 0.00151 -0.00190 -0.00037 -1.89779 D66 0.09390 -0.00015 0.00061 -0.00312 -0.00252 0.09138 D67 2.85510 0.00001 -0.00229 -0.00548 -0.00776 2.84734 D68 -0.04975 0.00008 0.00202 0.00722 0.00923 -0.04051 D69 2.13716 0.00020 0.00254 0.00642 0.00895 2.14611 D70 -2.13491 0.00016 0.00268 0.00669 0.00938 -2.12554 D71 -2.23803 -0.00013 0.00217 0.00759 0.00977 -2.22827 D72 -0.05112 -0.00002 0.00269 0.00679 0.00948 -0.04164 D73 1.95999 -0.00006 0.00284 0.00706 0.00991 1.96989 D74 2.03240 -0.00010 0.00146 0.00762 0.00908 2.04148 D75 -2.06387 0.00002 0.00198 0.00682 0.00879 -2.05508 D76 -0.05276 -0.00002 0.00213 0.00709 0.00922 -0.04354 D77 0.12721 -0.00029 -0.00206 -0.00333 -0.00540 0.12181 D78 2.15242 -0.00014 -0.00188 -0.00316 -0.00504 2.14738 D79 -1.91257 -0.00014 -0.00289 -0.00346 -0.00635 -1.91892 D80 -0.13496 0.00026 0.00091 0.00386 0.00478 -0.13018 D81 -2.16079 0.00016 0.00005 0.00409 0.00414 -2.15665 D82 1.90519 -0.00004 0.00150 0.00253 0.00403 1.90922 Item Value Threshold Converged? Maximum Force 0.000868 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.023375 0.001800 NO RMS Displacement 0.006988 0.001200 NO Predicted change in Energy=-2.457384D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.990343 -0.637622 1.625460 2 6 0 1.413590 -1.319945 0.514956 3 6 0 1.164094 1.392835 0.352850 4 6 0 0.860716 0.781887 1.543081 5 1 0 0.579787 -1.156242 2.487172 6 1 0 0.351576 1.313807 2.340784 7 6 0 -0.364825 -0.850811 -0.711612 8 1 0 0.039610 -1.615258 -1.343957 9 6 0 -0.453949 0.525015 -0.800284 10 1 0 -0.161334 1.234235 -1.548962 11 1 0 0.913006 2.440668 0.187311 12 1 0 1.348023 -2.406787 0.472294 13 6 0 2.249340 0.840987 -0.540661 14 1 0 2.111701 1.170221 -1.587046 15 1 0 3.208580 1.297094 -0.212624 16 6 0 2.368324 -0.694551 -0.471847 17 1 0 2.247422 -1.135526 -1.478460 18 1 0 3.398681 -0.967787 -0.154462 19 8 0 -1.401768 -1.342581 0.106012 20 8 0 -1.567052 0.974898 -0.056216 21 6 0 -2.117948 -0.187012 0.621815 22 1 0 -3.172981 -0.281341 0.335878 23 1 0 -1.912497 -0.098356 1.696749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370373 0.000000 3 C 2.402599 2.729048 0.000000 4 C 1.427794 2.404248 1.371840 0.000000 5 H 1.086311 2.147478 3.375580 2.174068 0.000000 6 H 2.174347 3.376118 2.149027 1.085584 2.484884 7 C 2.709951 2.210727 2.916268 3.041594 3.349298 8 H 3.267584 2.330362 3.632113 3.841290 3.896157 9 C 3.053185 2.936229 2.168154 2.699201 3.834397 10 H 3.860979 3.641975 2.323532 3.287846 4.749107 11 H 3.398546 3.807906 1.090138 2.142988 4.282307 12 H 2.141885 1.089653 3.805946 3.398778 2.492746 13 C 2.909198 2.546062 1.510185 2.504745 3.993007 14 H 3.853042 3.332672 2.170417 3.393149 4.935427 15 H 3.470195 3.255804 2.123405 2.976643 4.496477 16 C 2.510133 1.508780 2.547052 2.917650 3.488240 17 H 3.385627 2.168639 3.304528 3.837855 4.302054 18 H 3.012843 2.124317 3.289876 3.519130 3.867804 19 O 2.920254 2.844993 3.758601 3.420141 3.103418 20 O 3.459556 3.804835 2.793057 2.913599 3.952151 21 C 3.297245 3.710352 3.652405 3.264956 3.420049 22 H 4.373011 4.706102 4.649019 4.342638 4.413251 23 H 2.953366 3.735206 3.673571 2.913615 2.820526 6 7 8 9 10 6 H 0.000000 7 C 3.809977 0.000000 8 H 4.717422 1.071357 0.000000 9 C 3.337271 1.381559 2.262731 0.000000 10 H 3.924224 2.256099 2.863917 1.071977 0.000000 11 H 2.494487 3.643453 4.422458 2.552182 2.371567 12 H 4.281002 2.599334 2.374285 3.669063 4.429523 13 C 3.482498 3.118535 3.400195 2.734048 2.642474 14 H 4.306566 3.314232 3.480164 2.760044 2.274255 15 H 3.831794 4.199013 4.450177 3.788874 3.625751 16 C 4.001458 2.748091 2.651638 3.091995 3.358506 17 H 4.917325 2.737325 2.263331 3.242642 3.379770 18 H 4.551568 3.806320 3.621805 4.181902 4.412170 19 O 3.889065 1.409113 2.062604 2.282028 3.304179 20 O 3.088949 2.282129 3.308860 1.412455 2.066782 21 C 3.362419 2.300456 3.249493 2.301791 3.249701 22 H 4.357368 3.050783 3.862891 3.055194 3.862591 23 H 2.744998 2.960013 3.918878 2.958230 3.921353 11 12 13 14 15 11 H 0.000000 12 H 4.875271 0.000000 13 C 2.207875 3.519443 0.000000 14 H 2.489829 4.197507 1.105559 0.000000 15 H 2.595645 4.201133 1.111658 1.763030 0.000000 16 C 3.518812 2.205486 1.541677 2.187898 2.177126 17 H 4.164687 2.496089 2.187709 2.312289 2.905822 18 H 4.232370 2.582391 2.177566 2.877445 2.273589 19 O 4.435962 2.971202 4.303109 4.639514 5.322098 20 O 2.891102 4.495862 3.849347 3.989338 4.789043 21 C 4.034870 4.118581 4.634797 4.960956 5.592027 22 H 4.911893 4.997559 5.606203 5.807972 6.596714 23 H 4.087604 4.178412 4.817598 5.346659 5.640781 16 17 18 19 20 16 C 0.000000 17 H 1.105597 0.000000 18 H 1.112217 1.762527 0.000000 19 O 3.868780 3.983718 4.822098 0.000000 20 O 4.294996 4.585508 5.333121 2.329023 0.000000 21 C 4.645463 4.936323 5.625425 1.454065 1.453702 22 H 5.615089 5.779466 6.625585 2.077562 2.076267 23 H 4.835667 5.335034 5.691353 2.083118 2.084249 21 22 23 21 C 0.000000 22 H 1.097157 0.000000 23 H 1.097977 1.863940 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 0.607454 -0.746573 1.430322 2 6 0 1.042533 -1.369157 0.289701 3 6 0 0.979170 1.358794 0.334085 4 6 0 0.575093 0.680623 1.456025 5 1 0 0.119684 -1.300267 2.227552 6 1 0 0.060892 1.183574 2.269125 7 6 0 -0.635282 -0.685453 -0.977105 8 1 0 -0.249182 -1.425159 -1.649093 9 6 0 -0.629801 0.695980 -0.959276 10 1 0 -0.253020 1.438716 -1.634194 11 1 0 0.805871 2.431082 0.241516 12 1 0 0.908570 -2.442375 0.157038 13 6 0 2.071156 0.803589 -0.549074 14 1 0 2.009904 1.220965 -1.570988 15 1 0 3.039715 1.165793 -0.141050 16 6 0 2.086053 -0.737237 -0.598083 17 1 0 1.989206 -1.090161 -1.641352 18 1 0 3.078495 -1.104567 -0.255803 19 8 0 -1.743212 -1.165786 -0.250902 20 8 0 -1.748418 1.163173 -0.234390 21 6 0 -2.408412 -0.006563 0.321825 22 1 0 -3.451039 -0.005544 -0.019759 23 1 0 -2.253830 -0.015163 1.408831 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9508875 1.0806163 0.9916028 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 382.1286515164 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone Preopt TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001060 0.000563 0.000106 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.782670959092E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9998 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 0.000174049 0.000042784 0.000091565 2 6 0.012514255 -0.003324128 0.008741153 3 6 0.013192236 0.006807562 0.008781282 4 6 -0.000217797 -0.000427786 0.000022682 5 1 -0.000070379 -0.000060741 -0.000017249 6 1 -0.000086381 0.000147969 0.000106837 7 6 -0.012085711 0.003815955 -0.009014269 8 1 -0.000024067 0.000219966 -0.000060459 9 6 -0.012365146 -0.007323647 -0.008963353 10 1 -0.000168450 0.000180446 -0.000025944 11 1 -0.000205262 -0.000048363 -0.000084399 12 1 -0.000133218 0.000018238 -0.000034043 13 6 -0.000299711 0.000057814 -0.000057619 14 1 0.000035185 -0.000022390 -0.000063564 15 1 0.000136191 0.000006478 -0.000057293 16 6 0.000252833 -0.000020175 0.000402657 17 1 0.000023606 -0.000100884 -0.000147465 18 1 -0.000134512 0.000140418 -0.000109397 19 8 -0.000231325 -0.000394012 0.000402571 20 8 -0.000120317 -0.000001661 0.000150455 21 6 -0.000336542 0.000341772 0.000169671 22 1 0.000067855 -0.000043007 -0.000153210 23 1 0.000082607 -0.000012609 -0.000080610 ------------------------------------------------------------------- Cartesian Forces: Max 0.013192236 RMS 0.003941529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016302218 RMS 0.001814163 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -3.12D-05 DEPred=-2.46D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 7.18D-02 DXNew= 3.9563D+00 2.1545D-01 Trust test= 1.27D+00 RLast= 7.18D-02 DXMaxT set to 2.35D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00306 0.00719 0.01380 0.01633 0.01888 Eigenvalues --- 0.01915 0.02138 0.02213 0.02687 0.02801 Eigenvalues --- 0.03234 0.03281 0.03550 0.04087 0.04777 Eigenvalues --- 0.04887 0.05359 0.06538 0.07026 0.07279 Eigenvalues --- 0.07503 0.07882 0.08153 0.08503 0.08686 Eigenvalues --- 0.09835 0.10426 0.10909 0.11240 0.11572 Eigenvalues --- 0.11768 0.12821 0.13121 0.15164 0.15457 Eigenvalues --- 0.15875 0.20152 0.21960 0.24398 0.26330 Eigenvalues --- 0.29763 0.31811 0.33557 0.33737 0.33966 Eigenvalues --- 0.34003 0.34068 0.34132 0.34270 0.34293 Eigenvalues --- 0.34364 0.34723 0.35229 0.35451 0.36385 Eigenvalues --- 0.38564 0.41376 0.44482 0.50588 0.54732 Eigenvalues --- 0.644431000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-1.96661611D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.40072 -0.42804 0.02732 Iteration 1 RMS(Cart)= 0.00532949 RMS(Int)= 0.00001524 Iteration 2 RMS(Cart)= 0.00002038 RMS(Int)= 0.00000542 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000542 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58963 0.00025 0.00001 -0.00058 -0.00057 2.58906 R2 2.69814 0.00051 0.00019 -0.00022 -0.00003 2.69811 R3 2.05283 0.00004 -0.00004 0.00006 0.00002 2.05285 R4 4.17767 0.01542 0.00000 0.00000 0.00000 4.17767 R5 2.05915 -0.00001 -0.00022 -0.00001 -0.00023 2.05892 R6 2.85118 0.00030 -0.00016 0.00037 0.00020 2.85139 R7 2.59240 0.00056 -0.00091 0.00096 0.00004 2.59245 R8 4.09722 0.01630 0.00000 0.00000 0.00000 4.09722 R9 2.06006 0.00001 -0.00029 0.00009 -0.00019 2.05987 R10 2.85384 0.00015 -0.00038 0.00023 -0.00016 2.85368 R11 2.05146 0.00019 -0.00003 0.00050 0.00047 2.05193 R12 2.02457 -0.00013 -0.00028 -0.00044 -0.00072 2.02385 R13 2.61077 -0.00150 0.00022 -0.00228 -0.00206 2.60870 R14 2.66284 0.00060 0.00037 0.00083 0.00119 2.66403 R15 2.02574 0.00009 -0.00010 0.00015 0.00006 2.02580 R16 2.66915 0.00024 0.00028 0.00032 0.00060 2.66976 R17 2.08920 0.00005 0.00013 0.00017 0.00030 2.08951 R18 2.10073 0.00010 0.00011 0.00030 0.00040 2.10113 R19 2.91335 0.00057 0.00004 -0.00020 -0.00017 2.91318 R20 2.08928 0.00017 0.00004 0.00051 0.00055 2.08982 R21 2.10179 -0.00019 -0.00010 -0.00049 -0.00059 2.10120 R22 2.74779 0.00015 0.00022 0.00038 0.00060 2.74839 R23 2.74710 -0.00015 0.00000 -0.00049 -0.00049 2.74661 R24 2.07333 -0.00002 0.00001 -0.00009 -0.00008 2.07324 R25 2.07487 -0.00006 0.00000 -0.00021 -0.00021 2.07466 A1 2.06725 0.00024 0.00016 -0.00049 -0.00034 2.06691 A2 2.11980 -0.00018 0.00000 -0.00012 -0.00011 2.11969 A3 2.07842 -0.00001 -0.00029 0.00040 0.00012 2.07853 A4 1.66644 0.00033 0.00028 0.00015 0.00043 1.66686 A5 2.10571 0.00018 0.00025 -0.00037 -0.00011 2.10560 A6 2.11655 -0.00045 -0.00020 -0.00005 -0.00025 2.11630 A7 1.71281 -0.00059 0.00111 -0.00072 0.00039 1.71320 A8 1.62903 0.00033 -0.00117 0.00057 -0.00061 1.62842 A9 2.01076 0.00024 -0.00013 0.00042 0.00029 2.01104 A10 1.68922 0.00013 -0.00060 -0.00128 -0.00188 1.68735 A11 2.10468 0.00019 0.00026 -0.00029 -0.00003 2.10465 A12 2.10541 -0.00042 0.00065 0.00110 0.00175 2.10716 A13 1.70326 -0.00054 0.00054 -0.00201 -0.00146 1.70180 A14 1.64622 0.00036 -0.00100 -0.00024 -0.00124 1.64498 A15 2.01187 0.00024 -0.00052 0.00051 -0.00001 2.01186 A16 2.06320 0.00028 0.00032 0.00018 0.00050 2.06370 A17 2.07982 -0.00002 0.00001 0.00023 0.00024 2.08006 A18 2.12121 -0.00020 -0.00021 -0.00049 -0.00069 2.12052 A19 1.44283 0.00040 0.00035 0.00102 0.00139 1.44421 A20 1.87427 -0.00060 0.00083 0.00113 0.00195 1.87621 A21 1.76806 0.00020 -0.00436 -0.00143 -0.00578 1.76229 A22 2.34206 -0.00012 -0.00015 -0.00119 -0.00134 2.34072 A23 1.95115 -0.00002 0.00086 0.00073 0.00160 1.95275 A24 1.91486 0.00016 0.00031 0.00000 0.00031 1.91517 A25 1.89264 -0.00097 -0.00060 -0.00067 -0.00129 1.89135 A26 1.47357 0.00048 0.00268 0.00016 0.00285 1.47642 A27 1.75224 0.00042 -0.00007 0.00148 0.00141 1.75366 A28 2.32687 0.00007 0.00076 0.00075 0.00151 2.32838 A29 1.91157 0.00022 -0.00022 0.00051 0.00029 1.91186 A30 1.95229 -0.00021 -0.00160 -0.00168 -0.00328 1.94900 A31 1.94089 -0.00003 -0.00038 0.00076 0.00039 1.94128 A32 1.87085 0.00000 -0.00036 0.00091 0.00056 1.87141 A33 1.97470 0.00019 0.00052 -0.00030 0.00020 1.97490 A34 1.83852 0.00001 0.00016 -0.00047 -0.00032 1.83820 A35 1.92673 0.00014 -0.00011 -0.00027 -0.00037 1.92636 A36 1.90593 -0.00033 0.00015 -0.00065 -0.00048 1.90544 A37 1.97492 0.00031 -0.00004 0.00014 0.00008 1.97499 A38 1.94009 -0.00015 -0.00037 -0.00013 -0.00050 1.93960 A39 1.87312 0.00002 0.00003 0.00128 0.00131 1.87444 A40 1.92644 0.00013 0.00046 -0.00055 -0.00008 1.92635 A41 1.90596 -0.00038 -0.00001 -0.00038 -0.00039 1.90557 A42 1.83706 0.00003 -0.00008 -0.00034 -0.00042 1.83665 A43 1.86599 -0.00019 -0.00026 0.00004 -0.00023 1.86577 A44 1.86478 0.00001 0.00015 0.00028 0.00042 1.86521 A45 1.85781 -0.00017 0.00031 -0.00034 -0.00003 1.85778 A46 1.88899 0.00006 0.00004 -0.00053 -0.00049 1.88850 A47 1.89578 -0.00010 -0.00061 -0.00023 -0.00084 1.89494 A48 1.88765 0.00012 -0.00004 -0.00011 -0.00015 1.88749 A49 1.89777 -0.00007 0.00038 -0.00027 0.00012 1.89789 A50 2.02865 0.00013 -0.00004 0.00134 0.00130 2.02995 D1 -1.14502 -0.00071 0.00057 0.00032 0.00090 -1.14412 D2 -2.93980 -0.00027 -0.00097 0.00117 0.00020 -2.93960 D3 0.55278 -0.00020 -0.00067 0.00108 0.00040 0.55319 D4 1.79352 -0.00045 -0.00020 -0.00079 -0.00099 1.79253 D5 -0.00126 0.00000 -0.00175 0.00006 -0.00169 -0.00295 D6 -2.79187 0.00007 -0.00145 -0.00003 -0.00149 -2.79335 D7 0.00254 -0.00004 0.00044 0.00062 0.00106 0.00360 D8 2.93948 0.00023 0.00110 0.00012 0.00123 2.94070 D9 -2.94091 -0.00028 0.00117 0.00176 0.00293 -2.93798 D10 -0.00397 0.00000 0.00183 0.00127 0.00310 -0.00088 D11 -2.91636 -0.00020 -0.00362 -0.00393 -0.00755 -2.92392 D12 1.02601 -0.00013 -0.00368 -0.00314 -0.00682 1.01919 D13 -0.98159 -0.00017 -0.00242 -0.00292 -0.00534 -0.98693 D14 -0.78575 -0.00007 -0.00308 -0.00442 -0.00749 -0.79324 D15 -3.12656 0.00001 -0.00313 -0.00363 -0.00676 -3.13332 D16 1.14903 -0.00003 -0.00187 -0.00341 -0.00528 1.14375 D17 1.23987 0.00016 -0.00328 -0.00399 -0.00726 1.23260 D18 -1.10094 0.00024 -0.00334 -0.00319 -0.00653 -1.10747 D19 -3.10854 0.00019 -0.00208 -0.00298 -0.00505 -3.11359 D20 -0.50524 0.00015 -0.00144 -0.00518 -0.00663 -0.51187 D21 -2.68449 -0.00015 -0.00173 -0.00445 -0.00618 -2.69067 D22 1.59856 -0.00012 -0.00146 -0.00471 -0.00617 1.59238 D23 1.21341 0.00067 -0.00187 -0.00466 -0.00654 1.20687 D24 -0.96583 0.00038 -0.00216 -0.00393 -0.00610 -0.97193 D25 -2.96598 0.00040 -0.00189 -0.00419 -0.00609 -2.97206 D26 2.96941 0.00021 -0.00123 -0.00513 -0.00636 2.96304 D27 0.79016 -0.00008 -0.00152 -0.00440 -0.00592 0.78424 D28 -1.20998 -0.00006 -0.00125 -0.00465 -0.00591 -1.21589 D29 1.15261 0.00068 0.00048 0.00076 0.00123 1.15384 D30 -1.77923 0.00038 -0.00022 0.00117 0.00094 -1.77829 D31 2.95019 0.00017 0.00081 -0.00251 -0.00170 2.94849 D32 0.01835 -0.00013 0.00011 -0.00210 -0.00199 0.01636 D33 -0.57751 0.00027 0.00190 0.00159 0.00349 -0.57402 D34 2.77384 -0.00004 0.00119 0.00200 0.00320 2.77704 D35 -0.98310 0.00012 -0.00333 -0.00396 -0.00729 -0.99038 D36 2.96210 0.00005 -0.00502 -0.00470 -0.00971 2.95239 D37 1.02044 0.00020 -0.00382 -0.00296 -0.00678 1.01366 D38 -3.11586 0.00001 -0.00359 -0.00291 -0.00650 -3.12235 D39 0.82934 -0.00006 -0.00527 -0.00365 -0.00892 0.82042 D40 -1.11232 0.00009 -0.00407 -0.00191 -0.00599 -1.11831 D41 1.13872 -0.00022 -0.00296 -0.00308 -0.00604 1.13269 D42 -1.19926 -0.00029 -0.00464 -0.00382 -0.00846 -1.20773 D43 -3.14092 -0.00014 -0.00344 -0.00209 -0.00553 3.13673 D44 2.75163 -0.00002 -0.00396 -0.00566 -0.00962 2.74201 D45 -1.53056 -0.00003 -0.00417 -0.00530 -0.00948 -1.54003 D46 0.57152 -0.00033 -0.00391 -0.00567 -0.00958 0.56194 D47 0.99736 -0.00032 -0.00276 -0.00421 -0.00697 0.99039 D48 2.99836 -0.00033 -0.00297 -0.00386 -0.00683 2.99153 D49 -1.18275 -0.00063 -0.00271 -0.00423 -0.00693 -1.18968 D50 -0.75660 0.00007 -0.00278 -0.00194 -0.00472 -0.76133 D51 1.24439 0.00006 -0.00299 -0.00159 -0.00458 1.23981 D52 -2.93671 -0.00024 -0.00273 -0.00196 -0.00468 -2.94140 D53 -0.02536 0.00014 0.00381 0.00444 0.00825 -0.01711 D54 1.72011 -0.00011 0.00750 0.00438 0.01188 1.73199 D55 -1.92196 0.00003 0.00429 0.00281 0.00710 -1.91486 D56 -1.71434 0.00022 0.00252 0.00231 0.00483 -1.70950 D57 0.03114 -0.00004 0.00621 0.00224 0.00846 0.03960 D58 2.67225 0.00010 0.00300 0.00068 0.00368 2.67593 D59 1.88212 0.00015 -0.00068 0.00334 0.00267 1.88479 D60 -2.65559 -0.00010 0.00302 0.00328 0.00629 -2.64930 D61 -0.01447 0.00004 -0.00020 0.00171 0.00152 -0.01296 D62 1.90871 -0.00040 0.00037 0.00118 0.00154 1.91026 D63 -2.86396 0.00010 -0.00079 0.00187 0.00108 -2.86288 D64 -0.06851 0.00011 0.00139 0.00059 0.00198 -0.06653 D65 -1.89779 0.00066 -0.00028 -0.00339 -0.00366 -1.90145 D66 0.09138 -0.00016 -0.00106 -0.00326 -0.00433 0.08705 D67 2.84734 0.00001 -0.00291 -0.00386 -0.00675 2.84059 D68 -0.04051 0.00006 0.00352 0.00671 0.01023 -0.03028 D69 2.14611 0.00021 0.00336 0.00621 0.00957 2.15568 D70 -2.12554 0.00010 0.00352 0.00527 0.00879 -2.11675 D71 -2.22827 -0.00015 0.00372 0.00613 0.00986 -2.21841 D72 -0.04164 -0.00001 0.00356 0.00563 0.00920 -0.03245 D73 1.96989 -0.00011 0.00372 0.00469 0.00842 1.97831 D74 2.04148 -0.00005 0.00351 0.00722 0.01073 2.05221 D75 -2.05508 0.00010 0.00335 0.00672 0.01007 -2.04501 D76 -0.04354 -0.00001 0.00351 0.00578 0.00929 -0.03425 D77 0.12181 -0.00023 -0.00198 -0.00259 -0.00458 0.11723 D78 2.14738 -0.00015 -0.00186 -0.00315 -0.00501 2.14237 D79 -1.91892 -0.00001 -0.00229 -0.00199 -0.00428 -1.92320 D80 -0.13018 0.00024 0.00184 0.00359 0.00543 -0.12475 D81 -2.15665 0.00020 0.00166 0.00443 0.00609 -2.15056 D82 1.90922 0.00001 0.00149 0.00301 0.00449 1.91372 Item Value Threshold Converged? Maximum Force 0.000579 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.020804 0.001800 NO RMS Displacement 0.005330 0.001200 NO Predicted change in Energy=-9.172211D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.987888 -0.636640 1.625947 2 6 0 1.411277 -1.319906 0.516447 3 6 0 1.167577 1.393350 0.352731 4 6 0 0.861970 0.783142 1.542798 5 1 0 0.573032 -1.154194 2.486255 6 1 0 0.353724 1.317120 2.340035 7 6 0 -0.362657 -0.845422 -0.714543 8 1 0 0.044023 -1.605062 -1.350581 9 6 0 -0.454670 0.529478 -0.797457 10 1 0 -0.169699 1.243103 -1.544941 11 1 0 0.917722 2.441258 0.186487 12 1 0 1.342952 -2.406457 0.473787 13 6 0 2.248474 0.838248 -0.543889 14 1 0 2.105114 1.161972 -1.591394 15 1 0 3.209500 1.296637 -0.223633 16 6 0 2.369666 -0.696711 -0.468369 17 1 0 2.253547 -1.141989 -1.473967 18 1 0 3.399217 -0.966488 -0.146533 19 8 0 -1.397562 -1.343244 0.103088 20 8 0 -1.566460 0.974743 -0.048061 21 6 0 -2.117176 -0.191130 0.622723 22 1 0 -3.171052 -0.286019 0.332895 23 1 0 -1.913969 -0.107961 1.698408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370073 0.000000 3 C 2.402962 2.729093 0.000000 4 C 1.427778 2.403736 1.371863 0.000000 5 H 1.086323 2.147151 3.375705 2.174136 0.000000 6 H 2.174687 3.376063 2.148848 1.085833 2.485330 7 C 2.710250 2.210727 2.914239 3.040973 3.349024 8 H 3.269318 2.331628 3.626861 3.839817 3.899287 9 C 3.051833 2.937401 2.168154 2.697161 3.830624 10 H 3.863673 3.649359 2.326379 3.287862 4.748602 11 H 3.398592 3.807732 1.090035 2.142904 4.281941 12 H 2.141447 1.089532 3.805777 3.398187 2.492181 13 C 2.910766 2.546142 1.510100 2.505932 3.994835 14 H 3.851556 3.329283 2.170744 3.392945 4.933469 15 H 3.477653 3.260004 2.123911 2.982425 4.505667 16 C 2.509796 1.508888 2.547072 2.916831 3.488120 17 H 3.386257 2.168599 3.308186 3.839725 4.302050 18 H 3.010813 2.125171 3.286078 3.514636 3.867057 19 O 2.916978 2.839188 3.759150 3.420492 3.098138 20 O 3.453049 3.801447 2.794786 2.909435 3.941136 21 C 3.293381 3.706132 3.656921 3.266657 3.411372 22 H 4.369404 4.701101 4.652352 4.344218 4.405547 23 H 2.950513 3.731368 3.682487 2.919609 2.810779 6 7 8 9 10 6 H 0.000000 7 C 3.810543 0.000000 8 H 4.717595 1.070974 0.000000 9 C 3.334327 1.380467 2.260730 0.000000 10 H 3.920776 2.255821 2.862778 1.072009 0.000000 11 H 2.493903 3.640534 4.415726 2.550786 2.369789 12 H 4.280943 2.599627 2.378607 3.669771 4.436515 13 C 3.483736 3.111570 3.388233 2.732512 2.648315 14 H 4.306689 3.299756 3.458695 2.753703 2.276733 15 H 3.837743 4.194009 4.439608 3.787341 3.628733 16 C 4.000833 2.747418 2.648022 3.096564 3.371982 17 H 4.919670 2.740292 2.260898 3.253599 3.400856 18 H 4.546747 3.806440 3.621441 4.184980 4.424364 19 O 3.892104 1.409744 2.063945 2.281910 3.303459 20 O 3.083396 2.281740 3.308414 1.412775 2.064851 21 C 3.365906 2.301025 3.250217 2.302197 3.247839 22 H 4.361503 3.049121 3.861433 3.053107 3.856501 23 H 2.754083 2.961883 3.920634 2.960612 3.922647 11 12 13 14 15 11 H 0.000000 12 H 4.874803 0.000000 13 C 2.207712 3.519055 0.000000 14 H 2.491451 4.192798 1.105719 0.000000 15 H 2.594341 4.205152 1.111871 1.763114 0.000000 16 C 3.519066 2.205682 1.541586 2.187664 2.176845 17 H 4.169076 2.494356 2.187786 2.311722 2.902426 18 H 4.228646 2.585833 2.176964 2.879699 2.272371 19 O 4.437336 2.962813 4.297798 4.627756 5.319845 20 O 2.894277 4.491048 3.849441 3.987153 4.790015 21 C 4.041085 4.111246 4.634598 4.955898 5.594931 22 H 4.917067 4.989222 5.603926 5.799784 6.597422 23 H 4.099134 4.170170 4.821736 5.346826 5.649520 16 17 18 19 20 16 C 0.000000 17 H 1.105887 0.000000 18 H 1.111905 1.762226 0.000000 19 O 3.864787 3.982236 4.818023 0.000000 20 O 4.296918 4.594150 5.332543 2.329042 0.000000 21 C 4.645195 4.939986 5.623479 1.454383 1.453443 22 H 5.613399 5.781324 6.622788 2.077450 2.075901 23 H 4.836432 5.338667 5.689536 2.082701 2.084025 21 22 23 21 C 0.000000 22 H 1.097114 0.000000 23 H 1.097865 1.864561 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 0.603263 -0.743948 1.431471 2 6 0 1.039256 -1.368889 0.292849 3 6 0 0.981968 1.359311 0.332786 4 6 0 0.574751 0.683352 1.454955 5 1 0 0.110654 -1.295231 2.227411 6 1 0 0.060974 1.189291 2.266799 7 6 0 -0.632417 -0.681146 -0.979878 8 1 0 -0.243081 -1.416743 -1.653896 9 6 0 -0.630082 0.699148 -0.958094 10 1 0 -0.260080 1.445905 -1.632375 11 1 0 0.810103 2.431549 0.238216 12 1 0 0.902586 -2.441767 0.161192 13 6 0 2.070252 0.800313 -0.552405 14 1 0 2.003872 1.211529 -1.576666 15 1 0 3.040845 1.165640 -0.151481 16 6 0 2.086948 -0.740654 -0.592817 17 1 0 1.995360 -1.099445 -1.634866 18 1 0 3.078266 -1.104512 -0.244639 19 8 0 -1.739345 -1.166726 -0.254413 20 8 0 -1.748530 1.162166 -0.229657 21 6 0 -2.408770 -0.010287 0.319827 22 1 0 -3.449795 -0.009917 -0.026477 23 1 0 -2.257716 -0.023021 1.407176 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9511560 1.0813398 0.9922283 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 382.1712894701 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone Preopt TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000273 0.000327 0.000049 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.783813909180E-02 A.U. after 12 cycles NFock= 11 Conv=0.97D-08 -V/T= 0.9998 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 0.000007585 0.000144027 0.000192265 2 6 0.012848573 -0.003444316 0.008552611 3 6 0.012969556 0.006632967 0.008680874 4 6 -0.000070445 -0.000125905 0.000067564 5 1 -0.000018892 -0.000038042 0.000030936 6 1 -0.000032129 0.000065557 0.000046607 7 6 -0.012380034 0.002929413 -0.008708290 8 1 -0.000019445 -0.000034749 -0.000086076 9 6 -0.012841040 -0.006270679 -0.009050117 10 1 0.000142358 0.000170256 -0.000004084 11 1 -0.000104926 0.000045131 -0.000023067 12 1 -0.000142731 -0.000046832 -0.000082986 13 6 -0.000099267 0.000168729 0.000019702 14 1 0.000012538 0.000012021 0.000025863 15 1 0.000021637 0.000001397 -0.000065814 16 6 0.000076390 -0.000105629 0.000206221 17 1 0.000035088 -0.000045064 -0.000047447 18 1 -0.000068865 0.000033753 0.000017842 19 8 -0.000092330 -0.000238401 0.000134989 20 8 -0.000143442 0.000051772 0.000123182 21 6 -0.000134195 0.000109581 0.000080955 22 1 0.000011403 -0.000043713 -0.000070781 23 1 0.000022611 0.000028726 -0.000040949 ------------------------------------------------------------------- Cartesian Forces: Max 0.012969556 RMS 0.003923061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016377555 RMS 0.001824057 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -1.14D-05 DEPred=-9.17D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 5.78D-02 DXNew= 3.9563D+00 1.7338D-01 Trust test= 1.25D+00 RLast= 5.78D-02 DXMaxT set to 2.35D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00217 0.00736 0.01379 0.01609 0.01862 Eigenvalues --- 0.01950 0.02171 0.02217 0.02558 0.02910 Eigenvalues --- 0.03168 0.03268 0.03540 0.04098 0.04757 Eigenvalues --- 0.04918 0.05323 0.06445 0.07080 0.07242 Eigenvalues --- 0.07494 0.07881 0.08160 0.08505 0.08672 Eigenvalues --- 0.09722 0.10438 0.10946 0.11210 0.11554 Eigenvalues --- 0.11763 0.13068 0.13126 0.15203 0.15428 Eigenvalues --- 0.15928 0.19979 0.22042 0.24430 0.26358 Eigenvalues --- 0.31832 0.32658 0.33672 0.33796 0.33967 Eigenvalues --- 0.34030 0.34070 0.34200 0.34293 0.34351 Eigenvalues --- 0.34607 0.34694 0.35202 0.35396 0.37414 Eigenvalues --- 0.39004 0.42389 0.44300 0.50533 0.55540 Eigenvalues --- 0.640671000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-1.80143214D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.25094 -0.08944 -0.28975 0.12825 Iteration 1 RMS(Cart)= 0.00343155 RMS(Int)= 0.00000685 Iteration 2 RMS(Cart)= 0.00000847 RMS(Int)= 0.00000358 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000358 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58906 0.00052 0.00018 0.00021 0.00039 2.58946 R2 2.69811 0.00061 -0.00001 -0.00024 -0.00025 2.69786 R3 2.05285 0.00005 0.00012 -0.00005 0.00008 2.05293 R4 4.17767 0.01554 0.00000 0.00000 0.00000 4.17767 R5 2.05892 0.00006 -0.00004 0.00009 0.00005 2.05897 R6 2.85139 0.00021 -0.00047 0.00024 -0.00022 2.85116 R7 2.59245 0.00045 -0.00027 0.00043 0.00016 2.59260 R8 4.09722 0.01638 0.00000 0.00000 0.00000 4.09722 R9 2.05987 0.00007 -0.00013 0.00022 0.00008 2.05995 R10 2.85368 0.00016 -0.00065 0.00024 -0.00041 2.85327 R11 2.05193 0.00008 0.00034 -0.00003 0.00031 2.05224 R12 2.02385 0.00007 -0.00023 0.00014 -0.00009 2.02376 R13 2.60870 -0.00063 -0.00001 0.00090 0.00088 2.60959 R14 2.66403 0.00024 0.00081 -0.00009 0.00072 2.66475 R15 2.02580 0.00015 0.00026 0.00016 0.00041 2.02622 R16 2.66976 0.00020 0.00032 0.00015 0.00046 2.67022 R17 2.08951 -0.00002 0.00004 0.00003 0.00007 2.08958 R18 2.10113 0.00000 0.00020 -0.00007 0.00013 2.10126 R19 2.91318 0.00077 0.00014 0.00035 0.00049 2.91366 R20 2.08982 0.00006 0.00034 0.00004 0.00038 2.09020 R21 2.10120 -0.00007 -0.00049 0.00009 -0.00040 2.10080 R22 2.74839 0.00013 0.00037 0.00013 0.00050 2.74889 R23 2.74661 0.00002 0.00000 -0.00016 -0.00015 2.74646 R24 2.07324 0.00001 -0.00004 0.00001 -0.00002 2.07322 R25 2.07466 -0.00003 -0.00013 -0.00005 -0.00018 2.07448 A1 2.06691 0.00028 -0.00023 -0.00008 -0.00031 2.06659 A2 2.11969 -0.00017 -0.00011 0.00001 -0.00009 2.11959 A3 2.07853 -0.00005 0.00019 0.00008 0.00026 2.07879 A4 1.66686 0.00036 -0.00019 0.00034 0.00016 1.66702 A5 2.10560 0.00024 0.00014 -0.00001 0.00014 2.10574 A6 2.11630 -0.00056 -0.00007 -0.00058 -0.00065 2.11565 A7 1.71320 -0.00067 -0.00039 -0.00075 -0.00114 1.71205 A8 1.62842 0.00041 0.00001 0.00087 0.00087 1.62930 A9 2.01104 0.00028 0.00011 0.00042 0.00054 2.01158 A10 1.68735 0.00022 -0.00104 0.00020 -0.00084 1.68651 A11 2.10465 0.00019 -0.00002 -0.00043 -0.00044 2.10420 A12 2.10716 -0.00048 0.00081 0.00016 0.00096 2.10812 A13 1.70180 -0.00053 -0.00151 0.00013 -0.00138 1.70042 A14 1.64498 0.00036 -0.00046 0.00048 0.00002 1.64500 A15 2.01186 0.00027 0.00032 -0.00003 0.00030 2.01216 A16 2.06370 0.00031 0.00032 -0.00004 0.00027 2.06397 A17 2.08006 -0.00007 0.00037 -0.00007 0.00030 2.08036 A18 2.12052 -0.00018 -0.00055 -0.00008 -0.00062 2.11990 A19 1.44421 0.00040 0.00054 0.00084 0.00138 1.44559 A20 1.87621 -0.00074 0.00042 0.00064 0.00106 1.87728 A21 1.76229 0.00035 -0.00072 -0.00158 -0.00230 1.75999 A22 2.34072 -0.00003 -0.00071 -0.00007 -0.00077 2.33994 A23 1.95275 -0.00006 0.00051 -0.00002 0.00051 1.95326 A24 1.91517 0.00013 0.00001 -0.00003 -0.00001 1.91517 A25 1.89135 -0.00098 -0.00036 -0.00090 -0.00127 1.89009 A26 1.47642 0.00042 0.00036 -0.00037 -0.00001 1.47641 A27 1.75366 0.00050 0.00055 0.00119 0.00174 1.75540 A28 2.32838 0.00005 0.00083 0.00024 0.00108 2.32946 A29 1.91186 0.00011 0.00001 -0.00004 -0.00003 1.91184 A30 1.94900 -0.00008 -0.00111 -0.00003 -0.00114 1.94786 A31 1.94128 -0.00007 0.00006 0.00004 0.00011 1.94139 A32 1.87141 -0.00007 0.00024 0.00034 0.00058 1.87199 A33 1.97490 0.00025 0.00015 -0.00021 -0.00008 1.97482 A34 1.83820 0.00002 -0.00021 -0.00030 -0.00051 1.83769 A35 1.92636 0.00015 -0.00016 0.00020 0.00005 1.92640 A36 1.90544 -0.00031 -0.00010 -0.00008 -0.00018 1.90527 A37 1.97499 0.00032 0.00007 -0.00001 0.00005 1.97505 A38 1.93960 -0.00014 -0.00044 0.00034 -0.00009 1.93950 A39 1.87444 -0.00007 0.00052 -0.00031 0.00022 1.87465 A40 1.92635 0.00015 0.00013 -0.00008 0.00005 1.92640 A41 1.90557 -0.00035 -0.00014 0.00004 -0.00010 1.90547 A42 1.83665 0.00005 -0.00015 0.00001 -0.00014 1.83650 A43 1.86577 -0.00013 -0.00011 -0.00008 -0.00020 1.86557 A44 1.86521 -0.00008 0.00025 -0.00008 0.00017 1.86537 A45 1.85778 0.00000 0.00006 0.00048 0.00054 1.85832 A46 1.88850 0.00005 -0.00040 -0.00037 -0.00077 1.88774 A47 1.89494 -0.00008 -0.00053 0.00017 -0.00035 1.89459 A48 1.88749 0.00011 0.00003 -0.00006 -0.00002 1.88747 A49 1.89789 -0.00013 -0.00003 -0.00033 -0.00036 1.89753 A50 2.02995 0.00005 0.00081 0.00014 0.00095 2.03089 D1 -1.14412 -0.00080 0.00030 -0.00020 0.00011 -1.14401 D2 -2.93960 -0.00028 0.00085 0.00047 0.00132 -2.93827 D3 0.55319 -0.00019 0.00018 0.00094 0.00113 0.55431 D4 1.79253 -0.00048 -0.00056 -0.00012 -0.00068 1.79185 D5 -0.00295 0.00004 -0.00001 0.00055 0.00054 -0.00241 D6 -2.79335 0.00012 -0.00068 0.00102 0.00034 -2.79301 D7 0.00360 -0.00002 -0.00036 0.00132 0.00096 0.00456 D8 2.94070 0.00027 0.00030 0.00029 0.00059 2.94129 D9 -2.93798 -0.00031 0.00052 0.00125 0.00176 -2.93621 D10 -0.00088 -0.00003 0.00117 0.00022 0.00139 0.00051 D11 -2.92392 -0.00019 -0.00218 -0.00194 -0.00411 -2.92803 D12 1.01919 -0.00019 -0.00165 -0.00222 -0.00387 1.01532 D13 -0.98693 -0.00022 -0.00151 -0.00173 -0.00324 -0.99017 D14 -0.79324 0.00000 -0.00214 -0.00202 -0.00416 -0.79741 D15 -3.13332 0.00000 -0.00162 -0.00230 -0.00392 -3.13724 D16 1.14375 -0.00002 -0.00147 -0.00181 -0.00329 1.14046 D17 1.23260 0.00027 -0.00209 -0.00153 -0.00361 1.22900 D18 -1.10747 0.00027 -0.00156 -0.00181 -0.00336 -1.11084 D19 -3.11359 0.00025 -0.00142 -0.00132 -0.00273 -3.11632 D20 -0.51187 0.00018 -0.00182 -0.00372 -0.00554 -0.51741 D21 -2.69067 -0.00016 -0.00170 -0.00387 -0.00558 -2.69625 D22 1.59238 -0.00011 -0.00160 -0.00388 -0.00548 1.58690 D23 1.20687 0.00076 -0.00205 -0.00286 -0.00490 1.20197 D24 -0.97193 0.00043 -0.00193 -0.00301 -0.00494 -0.97687 D25 -2.97206 0.00048 -0.00182 -0.00302 -0.00484 -2.97691 D26 2.96304 0.00025 -0.00247 -0.00320 -0.00567 2.95737 D27 0.78424 -0.00009 -0.00235 -0.00336 -0.00570 0.77854 D28 -1.21589 -0.00003 -0.00224 -0.00337 -0.00561 -1.22150 D29 1.15384 0.00068 0.00103 -0.00014 0.00089 1.15473 D30 -1.77829 0.00037 0.00024 0.00092 0.00116 -1.77713 D31 2.94849 0.00024 -0.00143 0.00004 -0.00138 2.94710 D32 0.01636 -0.00007 -0.00221 0.00109 -0.00112 0.01524 D33 -0.57402 0.00022 0.00204 -0.00086 0.00118 -0.57283 D34 2.77704 -0.00009 0.00125 0.00019 0.00145 2.77849 D35 -0.99038 0.00014 -0.00213 -0.00225 -0.00439 -0.99477 D36 2.95239 0.00011 -0.00309 -0.00221 -0.00530 2.94709 D37 1.01366 0.00014 -0.00200 -0.00208 -0.00408 1.00957 D38 -3.12235 0.00001 -0.00155 -0.00189 -0.00344 -3.12579 D39 0.82042 -0.00001 -0.00250 -0.00184 -0.00435 0.81607 D40 -1.11831 0.00001 -0.00141 -0.00172 -0.00313 -1.12145 D41 1.13269 -0.00025 -0.00156 -0.00197 -0.00354 1.12915 D42 -1.20773 -0.00027 -0.00252 -0.00193 -0.00445 -1.21218 D43 3.13673 -0.00025 -0.00143 -0.00180 -0.00324 3.13349 D44 2.74201 0.00008 -0.00361 -0.00192 -0.00554 2.73647 D45 -1.54003 0.00003 -0.00369 -0.00207 -0.00576 -1.54579 D46 0.56194 -0.00026 -0.00357 -0.00206 -0.00563 0.55631 D47 0.99039 -0.00031 -0.00226 -0.00248 -0.00474 0.98565 D48 2.99153 -0.00036 -0.00233 -0.00263 -0.00496 2.98657 D49 -1.18968 -0.00065 -0.00221 -0.00263 -0.00483 -1.19451 D50 -0.76133 0.00006 -0.00040 -0.00287 -0.00326 -0.76459 D51 1.23981 0.00000 -0.00047 -0.00301 -0.00348 1.23633 D52 -2.94140 -0.00028 -0.00035 -0.00301 -0.00335 -2.94475 D53 -0.01711 0.00007 0.00213 0.00265 0.00478 -0.01233 D54 1.73199 -0.00028 0.00270 0.00132 0.00401 1.73600 D55 -1.91486 -0.00008 0.00167 0.00172 0.00339 -1.91147 D56 -1.70950 0.00026 0.00122 0.00080 0.00203 -1.70748 D57 0.03960 -0.00009 0.00179 -0.00053 0.00126 0.04086 D58 2.67593 0.00011 0.00076 -0.00012 0.00063 2.67657 D59 1.88479 0.00018 0.00150 0.00113 0.00264 1.88742 D60 -2.64930 -0.00018 0.00207 -0.00021 0.00187 -2.64743 D61 -0.01296 0.00002 0.00104 0.00020 0.00124 -0.01171 D62 1.91026 -0.00050 0.00027 0.00089 0.00115 1.91141 D63 -2.86288 0.00007 0.00065 0.00119 0.00184 -2.86104 D64 -0.06653 0.00012 0.00012 0.00093 0.00105 -0.06548 D65 -1.90145 0.00067 -0.00160 -0.00078 -0.00238 -1.90383 D66 0.08705 -0.00016 -0.00174 -0.00125 -0.00299 0.08406 D67 2.84059 0.00002 -0.00201 -0.00084 -0.00285 2.83774 D68 -0.03028 0.00005 0.00323 0.00398 0.00721 -0.02307 D69 2.15568 0.00023 0.00281 0.00436 0.00717 2.16284 D70 -2.11675 0.00017 0.00262 0.00435 0.00697 -2.10978 D71 -2.21841 -0.00017 0.00316 0.00392 0.00708 -2.21132 D72 -0.03245 0.00001 0.00273 0.00430 0.00704 -0.02541 D73 1.97831 -0.00004 0.00255 0.00429 0.00684 1.98515 D74 2.05221 -0.00009 0.00356 0.00422 0.00777 2.05999 D75 -2.04501 0.00009 0.00313 0.00460 0.00773 -2.03728 D76 -0.03425 0.00003 0.00295 0.00458 0.00753 -0.02672 D77 0.11723 -0.00022 -0.00118 -0.00162 -0.00280 0.11443 D78 2.14237 -0.00007 -0.00130 -0.00162 -0.00292 2.13944 D79 -1.92320 -0.00003 -0.00091 -0.00157 -0.00249 -1.92568 D80 -0.12475 0.00023 0.00176 0.00174 0.00350 -0.12124 D81 -2.15056 0.00013 0.00218 0.00195 0.00413 -2.14643 D82 1.91372 0.00008 0.00117 0.00203 0.00320 1.91691 Item Value Threshold Converged? Maximum Force 0.000507 0.000450 NO RMS Force 0.000069 0.000300 YES Maximum Displacement 0.014339 0.001800 NO RMS Displacement 0.003432 0.001200 NO Predicted change in Energy=-3.229977D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.987146 -0.636021 1.626194 2 6 0 1.410238 -1.320020 0.516774 3 6 0 1.169885 1.393446 0.352294 4 6 0 0.863642 0.783813 1.542589 5 1 0 0.570272 -1.153003 2.485921 6 1 0 0.356210 1.319260 2.339581 7 6 0 -0.361928 -0.842732 -0.715677 8 1 0 0.045230 -1.599771 -1.354423 9 6 0 -0.455820 0.532701 -0.795352 10 1 0 -0.173807 1.249324 -1.541402 11 1 0 0.920328 2.441461 0.185989 12 1 0 1.339169 -2.406395 0.473408 13 6 0 2.248155 0.836773 -0.546151 14 1 0 2.100955 1.156998 -1.594238 15 1 0 3.210110 1.297071 -0.231221 16 6 0 2.371291 -0.698058 -0.466042 17 1 0 2.259502 -1.146334 -1.471019 18 1 0 3.399927 -0.965333 -0.139951 19 8 0 -1.396059 -1.343954 0.101515 20 8 0 -1.567063 0.974931 -0.042892 21 6 0 -2.117770 -0.193650 0.622992 22 1 0 -3.170752 -0.289172 0.330185 23 1 0 -1.916422 -0.113508 1.699158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370282 0.000000 3 C 2.403112 2.729051 0.000000 4 C 1.427645 2.403575 1.371947 0.000000 5 H 1.086364 2.147318 3.375841 2.174212 0.000000 6 H 2.174885 3.376299 2.148693 1.085996 2.485825 7 C 2.710552 2.210727 2.913332 3.040960 3.348955 8 H 3.271101 2.333000 3.624511 3.839785 3.901733 9 C 3.051548 2.938779 2.168154 2.696294 3.828997 10 H 3.864713 3.653330 2.326449 3.286944 4.748070 11 H 3.398463 3.807646 1.090080 2.142749 4.281636 12 H 2.141742 1.089560 3.805537 3.398043 2.492469 13 C 2.911760 2.546305 1.509885 2.506494 3.995993 14 H 3.850541 3.327022 2.170664 3.392623 4.932220 15 H 3.482586 3.263158 2.124216 2.985924 4.511593 16 C 2.509414 1.508770 2.547044 2.916083 3.487797 17 H 3.387039 2.168580 3.310923 3.841317 4.302431 18 H 3.008193 2.125077 3.283173 3.510440 3.864890 19 O 2.916416 2.836955 3.760361 3.422036 3.096500 20 O 3.450362 3.800572 2.796822 2.908367 3.935886 21 C 3.292812 3.704974 3.660714 3.269543 3.408289 22 H 4.368988 4.699248 4.655408 4.347132 4.403256 23 H 2.951110 3.731001 3.689206 2.925483 2.807702 6 7 8 9 10 6 H 0.000000 7 C 3.811107 0.000000 8 H 4.718381 1.070926 0.000000 9 C 3.332547 1.380934 2.260763 0.000000 10 H 3.917632 2.256969 2.863614 1.072228 0.000000 11 H 2.493095 3.639108 4.412508 2.549545 2.366897 12 H 4.281275 2.598595 2.380312 3.670152 4.439914 13 C 3.484207 3.108377 3.382739 2.732406 2.650778 14 H 4.306436 3.291896 3.447215 2.750466 2.277248 15 H 3.841127 4.192006 4.435058 3.787024 3.629015 16 C 4.000205 2.748406 2.648182 3.100931 3.380270 17 H 4.921620 2.744925 2.263227 3.263228 3.415425 18 H 4.542209 3.807630 3.623733 4.188131 4.431743 19 O 3.895137 1.410125 2.064586 2.282598 3.304265 20 O 3.081187 2.282299 3.308881 1.413019 2.064458 21 C 3.369889 2.301374 3.250526 2.302469 3.247425 22 H 4.366255 3.047908 3.859808 3.051747 3.853763 23 H 2.761851 2.963047 3.921915 2.962013 3.923678 11 12 13 14 15 11 H 0.000000 12 H 4.874397 0.000000 13 C 2.207754 3.519075 0.000000 14 H 2.492575 4.189659 1.105756 0.000000 15 H 2.593606 4.208631 1.111941 1.762855 0.000000 16 C 3.519520 2.205959 1.541844 2.187953 2.176993 17 H 4.172689 2.493102 2.188200 2.312068 2.900169 18 H 4.226215 2.588356 2.176962 2.882111 2.272187 19 O 4.438711 2.957796 4.295967 4.621628 5.320011 20 O 2.896586 4.488442 3.850746 3.986750 4.791724 21 C 4.045346 4.107194 4.635727 4.953584 5.598056 22 H 4.920781 4.984228 5.603594 5.795317 6.598995 23 H 4.106665 4.166373 4.825779 5.347893 5.656626 16 17 18 19 20 16 C 0.000000 17 H 1.106086 0.000000 18 H 1.111693 1.762121 0.000000 19 O 3.864224 3.984349 4.816963 0.000000 20 O 4.299835 4.602381 5.333388 2.329662 0.000000 21 C 4.646729 4.944997 5.623394 1.454649 1.453363 22 H 5.613858 5.785042 6.622087 2.077111 2.075804 23 H 4.838830 5.343696 5.689595 2.082604 2.083625 21 22 23 21 C 0.000000 22 H 1.097101 0.000000 23 H 1.097770 1.865017 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 0.601806 -0.742379 1.432048 2 6 0 1.037848 -1.368804 0.294009 3 6 0 0.983994 1.359458 0.331519 4 6 0 0.575749 0.684856 1.454233 5 1 0 0.106954 -1.292368 2.227548 6 1 0 0.062608 1.192772 2.265465 7 6 0 -0.631328 -0.679099 -0.980932 8 1 0 -0.240972 -1.412396 -1.656787 9 6 0 -0.630981 0.701626 -0.956892 10 1 0 -0.263547 1.451003 -1.630017 11 1 0 0.812493 2.431727 0.236134 12 1 0 0.898518 -2.441349 0.162197 13 6 0 2.069963 0.798600 -0.554971 14 1 0 1.999938 1.205962 -1.580568 15 1 0 3.041752 1.166410 -0.159049 16 6 0 2.088342 -0.742744 -0.589675 17 1 0 2.001210 -1.105557 -1.630925 18 1 0 3.078551 -1.104159 -0.236506 19 8 0 -1.737954 -1.167574 -0.256209 20 8 0 -1.749497 1.161869 -0.226329 21 6 0 -2.409869 -0.012532 0.318608 22 1 0 -3.449760 -0.012838 -0.031046 23 1 0 -2.261282 -0.027461 1.406172 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9512444 1.0811599 0.9919134 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 382.1506098837 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone Preopt TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000151 0.000081 0.000018 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.784257372732E-02 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9998 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 -0.000002002 0.000044007 0.000058803 2 6 0.012694492 -0.003385609 0.008632831 3 6 0.012722180 0.006602841 0.008648052 4 6 -0.000036298 -0.000021839 0.000112808 5 1 0.000009003 -0.000012502 0.000018234 6 1 0.000008579 0.000002395 0.000021166 7 6 -0.012554764 0.003368398 -0.008576980 8 1 -0.000016645 -0.000042179 -0.000047137 9 6 -0.012923080 -0.006606109 -0.008912812 10 1 0.000177804 0.000019182 0.000056483 11 1 -0.000012019 0.000064558 0.000000502 12 1 -0.000105253 -0.000014595 -0.000065117 13 6 0.000040921 0.000053944 0.000019391 14 1 -0.000005466 -0.000003765 0.000037391 15 1 -0.000026097 -0.000020246 -0.000044846 16 6 -0.000042386 -0.000016649 0.000008087 17 1 0.000028532 0.000023239 0.000034158 18 1 0.000011661 0.000005121 0.000063895 19 8 0.000072980 0.000067374 -0.000055281 20 8 0.000015351 -0.000093575 -0.000021138 21 6 -0.000017518 -0.000044227 0.000022722 22 1 -0.000027170 -0.000017600 -0.000008237 23 1 -0.000012801 0.000027837 -0.000002977 ------------------------------------------------------------------- Cartesian Forces: Max 0.012923080 RMS 0.003919705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016338575 RMS 0.001815945 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 DE= -4.43D-06 DEPred=-3.23D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 3.75D-02 DXNew= 3.9563D+00 1.1256D-01 Trust test= 1.37D+00 RLast= 3.75D-02 DXMaxT set to 2.35D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00158 0.00740 0.01383 0.01581 0.01774 Eigenvalues --- 0.01960 0.02121 0.02219 0.02551 0.03065 Eigenvalues --- 0.03164 0.03294 0.03603 0.04121 0.04660 Eigenvalues --- 0.04902 0.05276 0.06386 0.07199 0.07354 Eigenvalues --- 0.07626 0.07905 0.08130 0.08533 0.08677 Eigenvalues --- 0.09774 0.10450 0.10888 0.11108 0.11575 Eigenvalues --- 0.11718 0.12937 0.13154 0.15195 0.15498 Eigenvalues --- 0.15983 0.19789 0.22337 0.24432 0.26361 Eigenvalues --- 0.31798 0.33515 0.33724 0.33924 0.33978 Eigenvalues --- 0.34040 0.34097 0.34242 0.34307 0.34376 Eigenvalues --- 0.34555 0.34965 0.35302 0.35521 0.37319 Eigenvalues --- 0.39061 0.42250 0.44117 0.51128 0.55696 Eigenvalues --- 0.636501000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.68271005D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.61411 -0.53637 -0.24779 0.20155 -0.03150 Iteration 1 RMS(Cart)= 0.00291343 RMS(Int)= 0.00000456 Iteration 2 RMS(Cart)= 0.00000610 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000160 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58946 0.00038 0.00014 0.00003 0.00017 2.58963 R2 2.69786 0.00060 -0.00022 0.00025 0.00003 2.69788 R3 2.05293 0.00002 0.00004 0.00001 0.00005 2.05298 R4 4.17767 0.01545 0.00000 0.00000 0.00000 4.17767 R5 2.05897 0.00002 0.00009 -0.00001 0.00007 2.05904 R6 2.85116 0.00020 0.00003 -0.00034 -0.00032 2.85084 R7 2.59260 0.00040 0.00047 -0.00017 0.00031 2.59291 R8 4.09722 0.01634 0.00000 0.00000 0.00000 4.09722 R9 2.05995 0.00006 0.00015 0.00007 0.00023 2.06018 R10 2.85327 0.00018 -0.00002 -0.00038 -0.00040 2.85287 R11 2.05224 0.00001 0.00020 -0.00004 0.00016 2.05240 R12 2.02376 0.00005 0.00000 0.00008 0.00007 2.02383 R13 2.60959 -0.00111 0.00022 -0.00043 -0.00021 2.60937 R14 2.66475 -0.00005 0.00032 -0.00016 0.00016 2.66491 R15 2.02622 0.00002 0.00025 -0.00011 0.00014 2.02635 R16 2.67022 0.00000 0.00020 -0.00020 0.00000 2.67022 R17 2.08958 -0.00004 0.00003 -0.00010 -0.00007 2.08950 R18 2.10126 -0.00004 0.00006 -0.00014 -0.00009 2.10118 R19 2.91366 0.00059 0.00024 -0.00012 0.00012 2.91379 R20 2.09020 -0.00004 0.00023 -0.00022 0.00001 2.09021 R21 2.10080 0.00003 -0.00020 0.00011 -0.00008 2.10071 R22 2.74889 -0.00007 0.00024 -0.00012 0.00012 2.74901 R23 2.74646 -0.00004 -0.00015 0.00013 -0.00002 2.74644 R24 2.07322 0.00003 -0.00002 0.00012 0.00010 2.07332 R25 2.07448 0.00000 -0.00011 0.00002 -0.00009 2.07439 A1 2.06659 0.00029 -0.00025 -0.00006 -0.00031 2.06629 A2 2.11959 -0.00016 -0.00005 0.00014 0.00008 2.11968 A3 2.07879 -0.00007 0.00025 -0.00010 0.00015 2.07894 A4 1.66702 0.00036 0.00008 0.00007 0.00015 1.66717 A5 2.10574 0.00023 -0.00004 0.00035 0.00031 2.10605 A6 2.11565 -0.00054 -0.00035 -0.00033 -0.00068 2.11498 A7 1.71205 -0.00065 -0.00098 -0.00070 -0.00168 1.71038 A8 1.62930 0.00039 0.00088 0.00019 0.00107 1.63036 A9 2.01158 0.00026 0.00039 0.00012 0.00051 2.01209 A10 1.68651 0.00022 -0.00035 -0.00014 -0.00049 1.68602 A11 2.10420 0.00021 -0.00037 0.00003 -0.00034 2.10386 A12 2.10812 -0.00048 0.00043 0.00020 0.00063 2.10875 A13 1.70042 -0.00045 -0.00096 0.00037 -0.00059 1.69983 A14 1.64500 0.00032 0.00030 -0.00008 0.00021 1.64521 A15 2.01216 0.00023 0.00031 -0.00028 0.00003 2.01219 A16 2.06397 0.00026 0.00006 -0.00003 0.00003 2.06400 A17 2.08036 -0.00008 0.00014 -0.00009 0.00006 2.08041 A18 2.11990 -0.00012 -0.00030 0.00016 -0.00014 2.11976 A19 1.44559 0.00038 0.00080 -0.00036 0.00043 1.44602 A20 1.87728 -0.00072 0.00052 0.00045 0.00097 1.87825 A21 1.75999 0.00032 -0.00043 -0.00090 -0.00133 1.75865 A22 2.33994 -0.00003 -0.00046 0.00016 -0.00031 2.33964 A23 1.95326 -0.00009 0.00011 -0.00005 0.00006 1.95332 A24 1.91517 0.00016 -0.00008 0.00015 0.00007 1.91524 A25 1.89009 -0.00092 -0.00066 -0.00033 -0.00099 1.88909 A26 1.47641 0.00041 -0.00068 -0.00147 -0.00215 1.47426 A27 1.75540 0.00044 0.00117 0.00073 0.00191 1.75731 A28 2.32946 0.00000 0.00043 0.00019 0.00062 2.33007 A29 1.91184 0.00014 0.00009 -0.00007 0.00002 1.91186 A30 1.94786 -0.00006 -0.00034 0.00053 0.00019 1.94806 A31 1.94139 -0.00008 0.00024 -0.00031 -0.00007 1.94132 A32 1.87199 -0.00008 0.00051 0.00003 0.00055 1.87254 A33 1.97482 0.00025 -0.00023 0.00012 -0.00012 1.97471 A34 1.83769 0.00003 -0.00037 0.00003 -0.00035 1.83734 A35 1.92640 0.00013 0.00005 -0.00004 0.00002 1.92642 A36 1.90527 -0.00029 -0.00020 0.00017 -0.00003 1.90524 A37 1.97505 0.00031 0.00004 0.00006 0.00010 1.97515 A38 1.93950 -0.00012 0.00009 0.00013 0.00022 1.93973 A39 1.87465 -0.00009 0.00019 -0.00053 -0.00033 1.87432 A40 1.92640 0.00013 -0.00017 0.00010 -0.00007 1.92633 A41 1.90547 -0.00034 -0.00008 -0.00002 -0.00009 1.90538 A42 1.83650 0.00006 -0.00008 0.00025 0.00016 1.83667 A43 1.86557 -0.00004 -0.00004 0.00008 0.00004 1.86561 A44 1.86537 -0.00006 0.00006 0.00017 0.00022 1.86559 A45 1.85832 -0.00017 0.00021 -0.00022 -0.00001 1.85831 A46 1.88774 0.00012 -0.00047 0.00005 -0.00042 1.88731 A47 1.89459 -0.00003 -0.00001 0.00012 0.00011 1.89470 A48 1.88747 0.00014 -0.00002 0.00021 0.00018 1.88765 A49 1.89753 -0.00007 -0.00034 -0.00002 -0.00036 1.89717 A50 2.03089 -0.00001 0.00062 -0.00015 0.00046 2.03136 D1 -1.14401 -0.00078 -0.00008 0.00011 0.00003 -1.14398 D2 -2.93827 -0.00029 0.00104 0.00081 0.00185 -2.93642 D3 0.55431 -0.00019 0.00095 0.00032 0.00126 0.55558 D4 1.79185 -0.00045 -0.00037 -0.00002 -0.00038 1.79147 D5 -0.00241 0.00003 0.00075 0.00069 0.00144 -0.00097 D6 -2.79301 0.00013 0.00066 0.00019 0.00085 -2.79216 D7 0.00456 -0.00001 0.00062 0.00044 0.00106 0.00562 D8 2.94129 0.00027 0.00007 0.00071 0.00078 2.94206 D9 -2.93621 -0.00031 0.00093 0.00054 0.00147 -2.93475 D10 0.00051 -0.00003 0.00038 0.00081 0.00118 0.00170 D11 -2.92803 -0.00018 -0.00178 -0.00120 -0.00298 -2.93101 D12 1.01532 -0.00017 -0.00161 -0.00132 -0.00292 1.01240 D13 -0.99017 -0.00024 -0.00151 -0.00125 -0.00277 -0.99293 D14 -0.79741 0.00001 -0.00200 -0.00097 -0.00297 -0.80037 D15 -3.13724 0.00002 -0.00183 -0.00108 -0.00291 -3.14015 D16 1.14046 -0.00005 -0.00174 -0.00102 -0.00276 1.13770 D17 1.22900 0.00026 -0.00157 -0.00091 -0.00248 1.22652 D18 -1.11084 0.00026 -0.00140 -0.00102 -0.00242 -1.11326 D19 -3.11632 0.00020 -0.00131 -0.00096 -0.00226 -3.11859 D20 -0.51741 0.00017 -0.00338 -0.00180 -0.00518 -0.52258 D21 -2.69625 -0.00015 -0.00326 -0.00208 -0.00534 -2.70158 D22 1.58690 -0.00011 -0.00332 -0.00214 -0.00546 1.58144 D23 1.20197 0.00076 -0.00279 -0.00165 -0.00444 1.19753 D24 -0.97687 0.00043 -0.00267 -0.00193 -0.00460 -0.98147 D25 -2.97691 0.00047 -0.00272 -0.00199 -0.00472 -2.98163 D26 2.95737 0.00026 -0.00339 -0.00232 -0.00571 2.95166 D27 0.77854 -0.00006 -0.00327 -0.00260 -0.00587 0.77267 D28 -1.22150 -0.00002 -0.00333 -0.00266 -0.00599 -1.22749 D29 1.15473 0.00061 0.00035 0.00007 0.00042 1.15516 D30 -1.77713 0.00032 0.00086 -0.00017 0.00069 -1.77644 D31 2.94710 0.00026 -0.00110 0.00043 -0.00067 2.94643 D32 0.01524 -0.00003 -0.00059 0.00019 -0.00040 0.01484 D33 -0.57283 0.00020 0.00013 0.00022 0.00034 -0.57249 D34 2.77849 -0.00010 0.00064 -0.00003 0.00061 2.77910 D35 -0.99477 0.00015 -0.00202 -0.00143 -0.00345 -0.99822 D36 2.94709 0.00017 -0.00211 -0.00102 -0.00314 2.94395 D37 1.00957 0.00017 -0.00163 -0.00130 -0.00292 1.00665 D38 -3.12579 -0.00002 -0.00135 -0.00151 -0.00286 -3.12865 D39 0.81607 0.00001 -0.00144 -0.00110 -0.00255 0.81353 D40 -1.12145 0.00001 -0.00095 -0.00138 -0.00233 -1.12378 D41 1.12915 -0.00025 -0.00158 -0.00126 -0.00284 1.12630 D42 -1.21218 -0.00023 -0.00167 -0.00086 -0.00253 -1.21471 D43 3.13349 -0.00022 -0.00119 -0.00113 -0.00232 3.13117 D44 2.73647 0.00008 -0.00253 -0.00184 -0.00437 2.73210 D45 -1.54579 0.00004 -0.00256 -0.00195 -0.00451 -1.55030 D46 0.55631 -0.00023 -0.00261 -0.00164 -0.00425 0.55206 D47 0.98565 -0.00028 -0.00238 -0.00166 -0.00405 0.98160 D48 2.98657 -0.00033 -0.00241 -0.00177 -0.00418 2.98239 D49 -1.19451 -0.00059 -0.00246 -0.00146 -0.00392 -1.19843 D50 -0.76459 0.00003 -0.00151 -0.00198 -0.00350 -0.76809 D51 1.23633 -0.00001 -0.00154 -0.00209 -0.00364 1.23270 D52 -2.94475 -0.00028 -0.00159 -0.00178 -0.00337 -2.94812 D53 -0.01233 0.00005 0.00221 0.00154 0.00375 -0.00859 D54 1.73600 -0.00029 0.00076 -0.00087 -0.00011 1.73589 D55 -1.91147 -0.00008 0.00112 0.00088 0.00200 -1.90946 D56 -1.70748 0.00024 0.00072 0.00154 0.00226 -1.70522 D57 0.04086 -0.00009 -0.00072 -0.00087 -0.00160 0.03926 D58 2.67657 0.00012 -0.00036 0.00088 0.00052 2.67709 D59 1.88742 0.00015 0.00193 0.00078 0.00271 1.89013 D60 -2.64743 -0.00019 0.00048 -0.00162 -0.00115 -2.64857 D61 -0.01171 0.00002 0.00084 0.00013 0.00097 -0.01075 D62 1.91141 -0.00049 0.00072 0.00048 0.00119 1.91260 D63 -2.86104 0.00003 0.00143 -0.00028 0.00116 -2.85988 D64 -0.06548 0.00010 0.00037 0.00034 0.00071 -0.06477 D65 -1.90383 0.00064 -0.00153 -0.00049 -0.00203 -1.90585 D66 0.08406 -0.00013 -0.00168 -0.00055 -0.00223 0.08183 D67 2.83774 0.00003 -0.00119 0.00073 -0.00046 2.83727 D68 -0.02307 0.00003 0.00386 0.00229 0.00615 -0.01693 D69 2.16284 0.00022 0.00388 0.00259 0.00646 2.16931 D70 -2.10978 0.00017 0.00364 0.00293 0.00657 -2.10321 D71 -2.21132 -0.00016 0.00367 0.00264 0.00631 -2.20501 D72 -0.02541 0.00002 0.00370 0.00294 0.00663 -0.01878 D73 1.98515 -0.00002 0.00346 0.00328 0.00673 1.99189 D74 2.05999 -0.00011 0.00421 0.00253 0.00674 2.06672 D75 -2.03728 0.00008 0.00423 0.00283 0.00706 -2.03023 D76 -0.02672 0.00003 0.00399 0.00317 0.00716 -0.01956 D77 0.11443 -0.00020 -0.00136 -0.00069 -0.00205 0.11238 D78 2.13944 -0.00007 -0.00152 -0.00054 -0.00205 2.13739 D79 -1.92568 -0.00002 -0.00107 -0.00061 -0.00168 -1.92737 D80 -0.12124 0.00021 0.00185 0.00075 0.00260 -0.11864 D81 -2.14643 0.00010 0.00231 0.00071 0.00301 -2.14342 D82 1.91691 0.00006 0.00178 0.00077 0.00255 1.91946 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.012689 0.001800 NO RMS Displacement 0.002913 0.001200 NO Predicted change in Energy=-1.540540D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.986944 -0.635610 1.626282 2 6 0 1.409431 -1.320016 0.516772 3 6 0 1.171652 1.393442 0.351678 4 6 0 0.865438 0.784398 1.542469 5 1 0 0.568829 -1.152098 2.485736 6 1 0 0.359151 1.320819 2.339652 7 6 0 -0.361670 -0.840341 -0.716284 8 1 0 0.046094 -1.595591 -1.356823 9 6 0 -0.457066 0.535019 -0.793434 10 1 0 -0.175272 1.253929 -1.537469 11 1 0 0.922742 2.441753 0.185471 12 1 0 1.335505 -2.406191 0.472210 13 6 0 2.247789 0.835581 -0.548228 14 1 0 2.097104 1.152729 -1.596714 15 1 0 3.210352 1.297645 -0.237936 16 6 0 2.372694 -0.698962 -0.464194 17 1 0 2.265086 -1.149594 -1.468579 18 1 0 3.400466 -0.964000 -0.133733 19 8 0 -1.395245 -1.344315 0.100061 20 8 0 -1.568009 0.974794 -0.039092 21 6 0 -2.118932 -0.195833 0.622991 22 1 0 -3.171247 -0.291960 0.327798 23 1 0 -1.919398 -0.117774 1.699598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370371 0.000000 3 C 2.403286 2.728855 0.000000 4 C 1.427659 2.403443 1.372110 0.000000 5 H 1.086389 2.147470 3.375999 2.174337 0.000000 6 H 2.175002 3.376387 2.148831 1.086082 2.486086 7 C 2.710772 2.210727 2.912284 3.040975 3.349022 8 H 3.271953 2.333450 3.622178 3.839475 3.903229 9 C 3.051321 2.939661 2.168154 2.695858 3.827764 10 H 3.863990 3.654639 2.324337 3.284746 4.746454 11 H 3.398562 3.807563 1.090200 2.142792 4.281616 12 H 2.142040 1.089600 3.805074 3.397981 2.492956 13 C 2.912494 2.546304 1.509672 2.506896 3.996837 14 H 3.849456 3.324784 2.170400 3.392218 4.930948 15 H 3.486592 3.265739 2.124411 2.988627 4.516334 16 C 2.508865 1.508601 2.546822 2.915282 3.487312 17 H 3.387623 2.168596 3.312999 3.842623 4.302778 18 H 3.005092 2.124647 3.280361 3.506125 3.862016 19 O 2.916579 2.835568 3.761327 3.423835 3.096122 20 O 3.448863 3.800038 2.798876 2.908479 3.932492 21 C 3.293397 3.704648 3.664335 3.273034 3.407098 22 H 4.369749 4.698428 4.658532 4.350724 4.402806 23 H 2.953025 3.731698 3.695302 2.931538 2.806976 6 7 8 9 10 6 H 0.000000 7 C 3.811684 0.000000 8 H 4.718833 1.070965 0.000000 9 C 3.331654 1.380821 2.260548 0.000000 10 H 3.914352 2.257223 2.863809 1.072300 0.000000 11 H 2.492915 3.637996 4.409913 2.549070 2.363278 12 H 4.281496 2.597077 2.380129 3.669589 4.440466 13 C 3.484575 3.105838 3.378148 2.732527 2.650441 14 H 4.306241 3.285278 3.437652 2.747837 2.275399 15 H 3.843676 4.190363 4.431168 3.786837 3.626727 16 C 3.999428 2.749597 2.648358 3.104618 3.384942 17 H 4.923226 2.749806 2.266126 3.271675 3.425932 18 H 4.537359 3.808979 3.625833 4.190802 4.435717 19 O 3.898283 1.410208 2.064730 2.282632 3.304650 20 O 3.080926 2.282226 3.308870 1.413021 2.064647 21 C 3.374619 2.301525 3.250589 2.302651 3.247647 22 H 4.371765 3.047056 3.858586 3.050874 3.852903 23 H 2.769658 2.963968 3.922858 2.963067 3.924557 11 12 13 14 15 11 H 0.000000 12 H 4.873926 0.000000 13 C 2.207681 3.518897 0.000000 14 H 2.493369 4.186454 1.105718 0.000000 15 H 2.592570 4.211622 1.111896 1.762555 0.000000 16 C 3.519732 2.206184 1.541909 2.187993 2.176994 17 H 4.175589 2.491951 2.188210 2.311997 2.897756 18 H 4.223762 2.590588 2.176915 2.884374 2.272012 19 O 4.440120 2.953484 4.294638 4.616360 5.320312 20 O 2.899351 4.485853 3.852131 3.986339 4.793382 21 C 4.049699 4.103846 4.637221 4.951835 5.601156 22 H 4.924854 4.980125 5.603992 5.791925 6.600887 23 H 4.113578 4.163860 4.829809 5.349032 5.663196 16 17 18 19 20 16 C 0.000000 17 H 1.106092 0.000000 18 H 1.111649 1.762200 0.000000 19 O 3.864224 3.987050 4.816445 0.000000 20 O 4.302477 4.609672 5.334194 2.329694 0.000000 21 C 4.648636 4.950145 5.623741 1.454713 1.453354 22 H 5.614997 5.789320 6.622089 2.076897 2.075969 23 H 4.841677 5.349010 5.690181 2.082704 2.083320 21 22 23 21 C 0.000000 22 H 1.097154 0.000000 23 H 1.097720 1.865289 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 0.601247 -0.741446 1.432335 2 6 0 1.036823 -1.368723 0.294480 3 6 0 0.985761 1.359418 0.330381 4 6 0 0.577305 0.685850 1.453838 5 1 0 0.105022 -1.290476 2.227677 6 1 0 0.065251 1.195010 2.265091 7 6 0 -0.630823 -0.677068 -0.981406 8 1 0 -0.239584 -1.408798 -1.658509 9 6 0 -0.632017 0.703510 -0.955493 10 1 0 -0.264583 1.454725 -1.626683 11 1 0 0.815016 2.431903 0.234679 12 1 0 0.894666 -2.440827 0.161768 13 6 0 2.069723 0.797193 -0.557336 14 1 0 1.996261 1.201352 -1.583918 15 1 0 3.042438 1.167152 -0.165840 16 6 0 2.089566 -0.744295 -0.587392 17 1 0 2.006575 -1.110203 -1.627903 18 1 0 3.078737 -1.103680 -0.229413 19 8 0 -1.737197 -1.167878 -0.257715 20 8 0 -1.750592 1.161529 -0.223623 21 6 0 -2.411294 -0.014336 0.317719 22 1 0 -3.450370 -0.015177 -0.034513 23 1 0 -2.264872 -0.030813 1.405505 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9516929 1.0807795 0.9915002 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 382.1338331833 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone Preopt TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000061 -0.000002 0.000033 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.784477835055E-02 A.U. after 12 cycles NFock= 11 Conv=0.61D-08 -V/T= 0.9998 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 -0.000020445 0.000024029 -0.000002540 2 6 0.012560806 -0.003408905 0.008724113 3 6 0.012593843 0.006649383 0.008905798 4 6 0.000015527 0.000048601 0.000009843 5 1 0.000017405 0.000006586 -0.000002004 6 1 0.000030334 -0.000025313 -0.000013929 7 6 -0.012576745 0.003282418 -0.008603006 8 1 -0.000013210 -0.000032385 -0.000025727 9 6 -0.012896183 -0.006547675 -0.008889080 10 1 0.000093226 -0.000023618 0.000038722 11 1 0.000035970 0.000030321 0.000025997 12 1 -0.000049152 0.000013798 -0.000024617 13 6 0.000102086 -0.000008682 0.000000038 14 1 -0.000010559 0.000000632 -0.000003490 15 1 -0.000022172 -0.000015243 -0.000012283 16 6 -0.000051013 0.000007852 -0.000096729 17 1 0.000017237 0.000028426 0.000046562 18 1 0.000053698 -0.000008125 0.000057485 19 8 0.000067384 0.000100662 -0.000067238 20 8 0.000033644 -0.000045878 -0.000080739 21 6 0.000060094 -0.000098774 -0.000027023 22 1 -0.000019013 0.000011573 0.000027731 23 1 -0.000022761 0.000010314 0.000012114 ------------------------------------------------------------------- Cartesian Forces: Max 0.012896183 RMS 0.003917444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016391999 RMS 0.001817649 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 DE= -2.20D-06 DEPred=-1.54D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 3.24D-02 DXNew= 3.9563D+00 9.7119D-02 Trust test= 1.43D+00 RLast= 3.24D-02 DXMaxT set to 2.35D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00136 0.00714 0.01383 0.01598 0.01669 Eigenvalues --- 0.01954 0.02046 0.02204 0.02488 0.02886 Eigenvalues --- 0.03152 0.03260 0.03569 0.03992 0.04649 Eigenvalues --- 0.04883 0.05311 0.06351 0.07092 0.07275 Eigenvalues --- 0.07551 0.07888 0.08127 0.08524 0.08675 Eigenvalues --- 0.09825 0.10512 0.10830 0.11080 0.11617 Eigenvalues --- 0.11702 0.12649 0.13084 0.15173 0.15485 Eigenvalues --- 0.15902 0.19828 0.21947 0.24438 0.26667 Eigenvalues --- 0.31939 0.33597 0.33722 0.33798 0.34000 Eigenvalues --- 0.34057 0.34101 0.34267 0.34277 0.34327 Eigenvalues --- 0.34839 0.35024 0.35258 0.35833 0.38035 Eigenvalues --- 0.39215 0.42535 0.44662 0.51813 0.55084 Eigenvalues --- 0.675971000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.65975676D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.62885 -0.72452 -0.06981 0.20178 -0.03630 Iteration 1 RMS(Cart)= 0.00136915 RMS(Int)= 0.00000154 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000112 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58963 0.00032 0.00016 -0.00008 0.00007 2.58970 R2 2.69788 0.00060 0.00006 -0.00010 -0.00004 2.69785 R3 2.05298 -0.00001 0.00001 -0.00005 -0.00003 2.05294 R4 4.17767 0.01543 0.00000 0.00000 0.00000 4.17767 R5 2.05904 -0.00001 0.00006 -0.00009 -0.00003 2.05901 R6 2.85084 0.00026 -0.00022 0.00021 -0.00001 2.85084 R7 2.59291 0.00024 0.00009 -0.00007 0.00002 2.59293 R8 4.09722 0.01639 0.00000 0.00000 0.00000 4.09722 R9 2.06018 0.00002 0.00014 -0.00002 0.00012 2.06030 R10 2.85287 0.00027 -0.00021 0.00046 0.00025 2.85312 R11 2.05240 -0.00004 -0.00001 -0.00007 -0.00008 2.05232 R12 2.02383 0.00003 0.00015 -0.00001 0.00014 2.02397 R13 2.60937 -0.00106 0.00013 0.00012 0.00026 2.60963 R14 2.66491 -0.00010 -0.00014 -0.00007 -0.00022 2.66469 R15 2.02635 -0.00002 0.00002 -0.00005 -0.00003 2.02633 R16 2.67022 -0.00006 -0.00012 -0.00014 -0.00025 2.66997 R17 2.08950 0.00000 -0.00009 0.00011 0.00003 2.08953 R18 2.10118 -0.00003 -0.00012 0.00000 -0.00012 2.10105 R19 2.91379 0.00057 0.00006 -0.00007 -0.00001 2.91377 R20 2.09021 -0.00006 -0.00012 -0.00009 -0.00021 2.09000 R21 2.10071 0.00007 0.00008 0.00016 0.00024 2.10095 R22 2.74901 -0.00011 -0.00006 -0.00008 -0.00013 2.74888 R23 2.74644 -0.00003 0.00008 0.00002 0.00010 2.74654 R24 2.07332 0.00001 0.00008 -0.00002 0.00006 2.07338 R25 2.07439 0.00001 -0.00001 0.00001 0.00000 2.07439 A1 2.06629 0.00032 -0.00009 0.00004 -0.00005 2.06623 A2 2.11968 -0.00017 0.00008 -0.00002 0.00006 2.11973 A3 2.07894 -0.00009 0.00002 0.00004 0.00006 2.07900 A4 1.66717 0.00036 0.00004 0.00009 0.00013 1.66730 A5 2.10605 0.00024 0.00022 -0.00006 0.00015 2.10620 A6 2.11498 -0.00054 -0.00034 -0.00011 -0.00045 2.11453 A7 1.71038 -0.00064 -0.00089 -0.00022 -0.00111 1.70926 A8 1.63036 0.00040 0.00057 0.00020 0.00076 1.63113 A9 2.01209 0.00025 0.00021 0.00016 0.00037 2.01246 A10 1.68602 0.00023 0.00004 0.00007 0.00011 1.68613 A11 2.10386 0.00021 -0.00014 -0.00010 -0.00024 2.10362 A12 2.10875 -0.00048 0.00007 -0.00002 0.00006 2.10881 A13 1.69983 -0.00043 0.00008 0.00035 0.00044 1.70027 A14 1.64521 0.00029 0.00024 0.00002 0.00026 1.64547 A15 2.01219 0.00023 -0.00006 -0.00004 -0.00010 2.01209 A16 2.06400 0.00027 -0.00006 0.00002 -0.00004 2.06396 A17 2.08041 -0.00009 -0.00004 0.00000 -0.00004 2.08038 A18 2.11976 -0.00012 0.00007 0.00001 0.00009 2.11985 A19 1.44602 0.00038 -0.00006 0.00042 0.00036 1.44638 A20 1.87825 -0.00073 0.00027 0.00010 0.00037 1.87862 A21 1.75865 0.00031 -0.00011 -0.00039 -0.00050 1.75816 A22 2.33964 -0.00002 0.00010 -0.00016 -0.00006 2.33958 A23 1.95332 -0.00009 -0.00019 0.00010 -0.00009 1.95323 A24 1.91524 0.00015 0.00003 -0.00003 -0.00001 1.91523 A25 1.88909 -0.00093 -0.00035 -0.00014 -0.00049 1.88861 A26 1.47426 0.00046 -0.00155 0.00005 -0.00150 1.47276 A27 1.75731 0.00039 0.00079 0.00038 0.00116 1.75847 A28 2.33007 -0.00001 0.00010 -0.00014 -0.00004 2.33003 A29 1.91186 0.00016 -0.00005 0.00001 -0.00004 1.91182 A30 1.94806 -0.00007 0.00062 0.00003 0.00065 1.94871 A31 1.94132 -0.00007 -0.00015 0.00010 -0.00005 1.94127 A32 1.87254 -0.00009 0.00016 0.00009 0.00025 1.87278 A33 1.97471 0.00026 -0.00005 -0.00005 -0.00010 1.97461 A34 1.83734 0.00004 -0.00010 0.00005 -0.00005 1.83730 A35 1.92642 0.00013 0.00006 -0.00006 -0.00001 1.92641 A36 1.90524 -0.00030 0.00009 -0.00012 -0.00003 1.90521 A37 1.97515 0.00028 0.00004 -0.00004 0.00001 1.97516 A38 1.93973 -0.00012 0.00020 0.00012 0.00032 1.94005 A39 1.87432 -0.00007 -0.00045 -0.00001 -0.00046 1.87386 A40 1.92633 0.00016 0.00001 0.00001 0.00002 1.92635 A41 1.90538 -0.00035 0.00001 -0.00015 -0.00014 1.90524 A42 1.83667 0.00005 0.00018 0.00006 0.00024 1.83690 A43 1.86561 -0.00006 0.00006 0.00000 0.00005 1.86566 A44 1.86559 -0.00010 0.00007 -0.00004 0.00003 1.86562 A45 1.85831 -0.00013 -0.00003 0.00003 0.00000 1.85831 A46 1.88731 0.00014 -0.00010 0.00019 0.00009 1.88740 A47 1.89470 -0.00004 0.00019 0.00003 0.00022 1.89492 A48 1.88765 0.00011 0.00014 -0.00011 0.00002 1.88767 A49 1.89717 -0.00006 -0.00017 0.00007 -0.00010 1.89707 A50 2.03136 -0.00003 -0.00003 -0.00018 -0.00021 2.03115 D1 -1.14398 -0.00079 -0.00009 -0.00011 -0.00020 -1.14418 D2 -2.93642 -0.00031 0.00089 0.00011 0.00101 -2.93542 D3 0.55558 -0.00020 0.00055 0.00016 0.00071 0.55629 D4 1.79147 -0.00046 -0.00003 0.00018 0.00015 1.79162 D5 -0.00097 0.00002 0.00095 0.00040 0.00135 0.00038 D6 -2.79216 0.00014 0.00061 0.00044 0.00106 -2.79110 D7 0.00562 -0.00001 0.00046 0.00043 0.00089 0.00651 D8 2.94206 0.00028 0.00034 0.00061 0.00095 2.94301 D9 -2.93475 -0.00032 0.00039 0.00016 0.00055 -2.93420 D10 0.00170 -0.00004 0.00027 0.00034 0.00061 0.00230 D11 -2.93101 -0.00019 -0.00058 -0.00062 -0.00121 -2.93222 D12 1.01240 -0.00020 -0.00071 -0.00060 -0.00131 1.01109 D13 -0.99293 -0.00024 -0.00078 -0.00043 -0.00121 -0.99415 D14 -0.80037 0.00001 -0.00053 -0.00071 -0.00124 -0.80162 D15 -3.14015 0.00000 -0.00065 -0.00069 -0.00134 -3.14149 D16 1.13770 -0.00004 -0.00073 -0.00052 -0.00125 1.13645 D17 1.22652 0.00025 -0.00033 -0.00055 -0.00088 1.22564 D18 -1.11326 0.00025 -0.00045 -0.00053 -0.00098 -1.11424 D19 -3.11859 0.00020 -0.00053 -0.00036 -0.00089 -3.11947 D20 -0.52258 0.00020 -0.00177 -0.00087 -0.00264 -0.52522 D21 -2.70158 -0.00014 -0.00197 -0.00096 -0.00293 -2.70451 D22 1.58144 -0.00011 -0.00203 -0.00109 -0.00312 1.57832 D23 1.19753 0.00079 -0.00142 -0.00066 -0.00208 1.19545 D24 -0.98147 0.00044 -0.00162 -0.00075 -0.00237 -0.98384 D25 -2.98163 0.00048 -0.00168 -0.00088 -0.00256 -2.98419 D26 2.95166 0.00030 -0.00210 -0.00079 -0.00289 2.94877 D27 0.77267 -0.00004 -0.00230 -0.00088 -0.00318 0.76949 D28 -1.22749 -0.00001 -0.00236 -0.00101 -0.00337 -1.23086 D29 1.15516 0.00059 0.00001 -0.00017 -0.00016 1.15499 D30 -1.77644 0.00030 0.00014 -0.00035 -0.00020 -1.77665 D31 2.94643 0.00028 0.00009 0.00027 0.00037 2.94680 D32 0.01484 -0.00002 0.00023 0.00009 0.00032 0.01516 D33 -0.57249 0.00021 -0.00031 -0.00023 -0.00055 -0.57304 D34 2.77910 -0.00009 -0.00018 -0.00041 -0.00059 2.77851 D35 -0.99822 0.00017 -0.00087 -0.00049 -0.00136 -0.99959 D36 2.94395 0.00018 -0.00034 -0.00034 -0.00068 2.94327 D37 1.00665 0.00019 -0.00070 -0.00037 -0.00106 1.00559 D38 -3.12865 -0.00001 -0.00075 -0.00049 -0.00124 -3.12989 D39 0.81353 0.00000 -0.00023 -0.00033 -0.00056 0.81297 D40 -1.12378 0.00001 -0.00058 -0.00036 -0.00094 -1.12471 D41 1.12630 -0.00023 -0.00074 -0.00050 -0.00124 1.12506 D42 -1.21471 -0.00022 -0.00022 -0.00035 -0.00056 -1.21527 D43 3.13117 -0.00021 -0.00057 -0.00037 -0.00094 3.13023 D44 2.73210 0.00008 -0.00100 -0.00059 -0.00158 2.73052 D45 -1.55030 0.00004 -0.00110 -0.00043 -0.00153 -1.55183 D46 0.55206 -0.00023 -0.00091 -0.00055 -0.00146 0.55060 D47 0.98160 -0.00028 -0.00120 -0.00068 -0.00188 0.97972 D48 2.98239 -0.00032 -0.00131 -0.00052 -0.00183 2.98056 D49 -1.19843 -0.00059 -0.00112 -0.00064 -0.00176 -1.20019 D50 -0.76809 0.00002 -0.00140 -0.00108 -0.00248 -0.77057 D51 1.23270 -0.00002 -0.00151 -0.00092 -0.00243 1.23027 D52 -2.94812 -0.00029 -0.00131 -0.00104 -0.00235 -2.95048 D53 -0.00859 0.00002 0.00091 0.00065 0.00156 -0.00703 D54 1.73589 -0.00025 -0.00167 0.00050 -0.00117 1.73473 D55 -1.90946 -0.00006 0.00019 0.00028 0.00047 -1.90900 D56 -1.70522 0.00021 0.00068 0.00001 0.00069 -1.70453 D57 0.03926 -0.00006 -0.00190 -0.00013 -0.00204 0.03722 D58 2.67709 0.00013 -0.00004 -0.00036 -0.00040 2.67668 D59 1.89013 0.00010 0.00092 0.00023 0.00116 1.89129 D60 -2.64857 -0.00017 -0.00165 0.00009 -0.00156 -2.65014 D61 -0.01075 0.00002 0.00021 -0.00014 0.00007 -0.01068 D62 1.91260 -0.00052 0.00042 -0.00014 0.00028 1.91289 D63 -2.85988 0.00001 0.00029 0.00018 0.00046 -2.85942 D64 -0.06477 0.00009 0.00016 -0.00006 0.00010 -0.06467 D65 -1.90585 0.00066 -0.00045 0.00025 -0.00021 -1.90606 D66 0.08183 -0.00013 -0.00049 0.00027 -0.00022 0.08161 D67 2.83727 0.00002 0.00082 0.00005 0.00087 2.83814 D68 -0.01693 0.00003 0.00182 0.00100 0.00282 -0.01411 D69 2.16931 0.00022 0.00212 0.00114 0.00327 2.17257 D70 -2.10321 0.00018 0.00235 0.00113 0.00348 -2.09973 D71 -2.20501 -0.00017 0.00202 0.00095 0.00297 -2.20204 D72 -0.01878 0.00002 0.00232 0.00110 0.00342 -0.01536 D73 1.99189 -0.00002 0.00255 0.00109 0.00363 1.99552 D74 2.06672 -0.00012 0.00205 0.00100 0.00305 2.06977 D75 -2.03023 0.00007 0.00235 0.00114 0.00349 -2.02673 D76 -0.01956 0.00002 0.00258 0.00113 0.00371 -0.01585 D77 0.11238 -0.00019 -0.00046 0.00022 -0.00023 0.11215 D78 2.13739 -0.00006 -0.00036 0.00020 -0.00017 2.13723 D79 -1.92737 -0.00003 -0.00034 0.00011 -0.00023 -1.92759 D80 -0.11864 0.00020 0.00058 -0.00030 0.00027 -0.11837 D81 -2.14342 0.00005 0.00064 -0.00048 0.00016 -2.14326 D82 1.91946 0.00005 0.00070 -0.00022 0.00048 1.91994 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.006714 0.001800 NO RMS Displacement 0.001369 0.001200 NO Predicted change in Energy=-4.775184D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.986769 -0.635380 1.626143 2 6 0 1.408891 -1.319994 0.516575 3 6 0 1.172076 1.393429 0.351316 4 6 0 0.866304 0.784700 1.542392 5 1 0 0.568496 -1.151620 2.485646 6 1 0 0.361118 1.321486 2.339971 7 6 0 -0.361834 -0.839441 -0.716680 8 1 0 0.046029 -1.594019 -1.358073 9 6 0 -0.457933 0.536068 -0.792754 10 1 0 -0.175400 1.255769 -1.535722 11 1 0 0.924054 2.442095 0.185589 12 1 0 1.333403 -2.406017 0.471368 13 6 0 2.247635 0.835071 -0.549194 14 1 0 2.095484 1.150815 -1.597907 15 1 0 3.210335 1.297947 -0.240777 16 6 0 2.373410 -0.699296 -0.463376 17 1 0 2.268288 -1.150965 -1.467438 18 1 0 3.400732 -0.963175 -0.130180 19 8 0 -1.395068 -1.344529 0.099211 20 8 0 -1.568945 0.974597 -0.038040 21 6 0 -2.119423 -0.196924 0.622945 22 1 0 -3.171690 -0.293299 0.327541 23 1 0 -1.920292 -0.119489 1.699673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370410 0.000000 3 C 2.403245 2.728746 0.000000 4 C 1.427639 2.403422 1.372118 0.000000 5 H 1.086371 2.147523 3.375936 2.174340 0.000000 6 H 2.174929 3.376391 2.148855 1.086041 2.486057 7 C 2.710939 2.210727 2.911907 3.041310 3.349308 8 H 3.272541 2.333834 3.621441 3.839772 3.904211 9 C 3.051314 2.940125 2.168154 2.695984 3.827499 10 H 3.863221 3.654648 2.322833 3.283571 4.745557 11 H 3.398526 3.807614 1.090266 2.142710 4.281527 12 H 2.142152 1.089582 3.804764 3.397933 2.493173 13 C 2.912749 2.546303 1.509805 2.507059 3.997087 14 H 3.848928 3.323754 2.170487 3.392109 4.930346 15 H 3.488179 3.266863 2.124663 2.989581 4.518083 16 C 2.508576 1.508598 2.546846 2.914913 3.486983 17 H 3.387973 2.168741 3.314134 3.843362 4.303041 18 H 3.003221 2.124392 3.279074 3.503696 3.860003 19 O 2.916772 2.834956 3.761674 3.424936 3.096428 20 O 3.448653 3.800033 2.800038 2.909341 3.931723 21 C 3.293490 3.704267 3.665647 3.274681 3.406759 22 H 4.369916 4.698037 4.659819 4.352395 4.402627 23 H 2.953397 3.731540 3.697260 2.933840 2.806620 6 7 8 9 10 6 H 0.000000 7 C 3.812530 0.000000 8 H 4.719637 1.071039 0.000000 9 C 3.331920 1.380959 2.260715 0.000000 10 H 3.913204 2.257320 2.863893 1.072286 0.000000 11 H 2.492794 3.638142 4.409539 2.549507 2.362008 12 H 4.281506 2.596044 2.379816 3.669162 4.439997 13 C 3.484655 3.105055 3.376659 2.732914 2.649778 14 H 4.306279 3.282696 3.433934 2.747021 2.274158 15 H 3.844327 4.189905 4.429971 3.786995 3.625171 16 C 3.998954 2.750521 2.649097 3.106625 3.386538 17 H 4.924091 2.752857 2.268632 3.276211 3.430546 18 H 4.534377 3.810012 3.627632 4.192378 4.437115 19 O 3.900362 1.410094 2.064626 2.282645 3.304867 20 O 3.082274 2.282193 3.308839 1.412887 2.064964 21 C 3.377400 2.301422 3.250460 2.302614 3.247982 22 H 4.374716 3.046959 3.858352 3.050801 3.853455 23 H 2.773306 2.964100 3.923069 2.963181 3.924764 11 12 13 14 15 11 H 0.000000 12 H 4.873748 0.000000 13 C 2.207782 3.518809 0.000000 14 H 2.494095 4.184940 1.105732 0.000000 15 H 2.591899 4.213000 1.111830 1.762482 0.000000 16 C 3.519961 2.206413 1.541903 2.187993 2.176918 17 H 4.177265 2.491612 2.188135 2.311942 2.896432 18 H 4.222500 2.591814 2.176900 2.885629 2.271818 19 O 4.441205 2.951239 4.294225 4.614206 5.320526 20 O 2.901483 4.484604 3.853184 3.986512 4.794494 21 C 4.051969 4.101838 4.637900 4.951164 5.602408 22 H 4.927236 4.977964 5.604549 5.791022 6.601916 23 H 4.116366 4.162149 4.831171 5.349221 5.665493 16 17 18 19 20 16 C 0.000000 17 H 1.105981 0.000000 18 H 1.111774 1.762372 0.000000 19 O 3.864487 3.988988 4.816404 0.000000 20 O 4.304067 4.613626 5.334898 2.329682 0.000000 21 C 4.649519 4.952969 5.623740 1.454642 1.453406 22 H 5.615917 5.792313 6.622309 2.076922 2.076055 23 H 4.842607 5.351517 5.689769 2.082802 2.083295 21 22 23 21 C 0.000000 22 H 1.097186 0.000000 23 H 1.097722 1.865195 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 0.601188 -0.740953 1.432361 2 6 0 1.036298 -1.368670 0.294523 3 6 0 0.986400 1.359392 0.329751 4 6 0 0.578389 0.686345 1.453692 5 1 0 0.104814 -1.289531 2.227896 6 1 0 0.067504 1.195963 2.265339 7 6 0 -0.630909 -0.676293 -0.981546 8 1 0 -0.239563 -1.407464 -1.659308 9 6 0 -0.632751 0.704406 -0.954864 10 1 0 -0.264561 1.456116 -1.625063 11 1 0 0.816610 2.432126 0.234387 12 1 0 0.892548 -2.440483 0.161329 13 6 0 2.069708 0.796501 -0.558565 14 1 0 1.994692 1.199177 -1.585632 15 1 0 3.042755 1.167407 -0.168982 16 6 0 2.090224 -0.745013 -0.586477 17 1 0 2.009554 -1.112355 -1.626548 18 1 0 3.078864 -1.103416 -0.225673 19 8 0 -1.736997 -1.167974 -0.258231 20 8 0 -1.751433 1.161393 -0.222770 21 6 0 -2.411753 -0.015154 0.317698 22 1 0 -3.450801 -0.016227 -0.034718 23 1 0 -2.265736 -0.032023 1.405533 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9518544 1.0805047 0.9912388 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 382.1201027440 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone Preopt TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000050 -0.000048 0.000020 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.784547160418E-02 A.U. after 13 cycles NFock= 12 Conv=0.27D-08 -V/T= 0.9998 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 0.000000109 0.000005507 0.000000626 2 6 0.012487834 -0.003390223 0.008700509 3 6 0.012704197 0.006698787 0.008918155 4 6 0.000014985 0.000011480 -0.000005107 5 1 -0.000000786 0.000004435 -0.000007196 6 1 0.000008389 -0.000011843 -0.000007757 7 6 -0.012494856 0.003393833 -0.008663609 8 1 -0.000005705 0.000009501 -0.000004726 9 6 -0.012765125 -0.006708390 -0.008884712 10 1 0.000011349 -0.000019937 0.000013159 11 1 0.000030056 -0.000006598 0.000005589 12 1 -0.000008987 0.000013155 -0.000007627 13 6 0.000005844 -0.000000387 0.000015691 14 1 -0.000013573 0.000002641 0.000001674 15 1 -0.000017892 0.000001444 0.000005831 16 6 -0.000030299 0.000001231 -0.000042599 17 1 0.000000986 0.000006346 0.000023361 18 1 0.000021260 -0.000005166 0.000019071 19 8 0.000001942 0.000056089 -0.000029763 20 8 0.000025190 -0.000013912 -0.000067171 21 6 0.000034196 -0.000060366 -0.000012044 22 1 -0.000003072 0.000012861 0.000019688 23 1 -0.000006042 -0.000000488 0.000008957 ------------------------------------------------------------------- Cartesian Forces: Max 0.012765125 RMS 0.003916801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016385617 RMS 0.001814790 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 DE= -6.93D-07 DEPred=-4.78D-07 R= 1.45D+00 Trust test= 1.45D+00 RLast= 1.60D-02 DXMaxT set to 2.35D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00128 0.00675 0.01388 0.01494 0.01732 Eigenvalues --- 0.01975 0.02074 0.02250 0.02393 0.02607 Eigenvalues --- 0.03148 0.03283 0.03530 0.03932 0.04691 Eigenvalues --- 0.04900 0.05327 0.06351 0.06906 0.07252 Eigenvalues --- 0.07509 0.07884 0.08166 0.08539 0.08693 Eigenvalues --- 0.09751 0.10419 0.10931 0.11118 0.11552 Eigenvalues --- 0.11770 0.12693 0.13080 0.15172 0.15433 Eigenvalues --- 0.15857 0.19822 0.21861 0.24452 0.26865 Eigenvalues --- 0.32049 0.33395 0.33726 0.33803 0.33978 Eigenvalues --- 0.34081 0.34118 0.34272 0.34294 0.34335 Eigenvalues --- 0.34690 0.35207 0.35395 0.35569 0.38159 Eigenvalues --- 0.39237 0.42387 0.44601 0.51847 0.55533 Eigenvalues --- 0.671861000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.63794413D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.20181 -0.14585 -0.15196 0.09618 -0.00018 Iteration 1 RMS(Cart)= 0.00033210 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000049 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58970 0.00031 -0.00001 0.00003 0.00002 2.58972 R2 2.69785 0.00060 0.00002 -0.00002 0.00000 2.69785 R3 2.05294 -0.00001 -0.00001 -0.00001 -0.00002 2.05292 R4 4.17767 0.01538 0.00000 0.00000 0.00000 4.17767 R5 2.05901 -0.00001 -0.00001 -0.00003 -0.00004 2.05897 R6 2.85084 0.00023 0.00000 -0.00002 -0.00002 2.85082 R7 2.59293 0.00025 0.00001 0.00001 0.00001 2.59294 R8 4.09722 0.01639 0.00000 0.00000 0.00000 4.09722 R9 2.06030 -0.00001 0.00003 -0.00005 -0.00002 2.06029 R10 2.85312 0.00018 0.00007 -0.00016 -0.00009 2.85303 R11 2.05232 -0.00002 -0.00004 -0.00001 -0.00005 2.05227 R12 2.02397 -0.00001 0.00004 -0.00003 0.00001 2.02398 R13 2.60963 -0.00117 -0.00004 0.00002 -0.00003 2.60961 R14 2.66469 -0.00001 -0.00010 0.00001 -0.00009 2.66460 R15 2.02633 -0.00002 -0.00004 -0.00001 -0.00005 2.02628 R16 2.66997 -0.00003 -0.00010 -0.00006 -0.00016 2.66981 R17 2.08953 0.00000 -0.00001 0.00001 0.00000 2.08953 R18 2.10105 -0.00001 -0.00004 -0.00002 -0.00006 2.10099 R19 2.91377 0.00058 -0.00004 0.00005 0.00001 2.91378 R20 2.09000 -0.00002 -0.00008 -0.00003 -0.00011 2.08989 R21 2.10095 0.00003 0.00008 0.00004 0.00012 2.10107 R22 2.74888 -0.00010 -0.00007 -0.00004 -0.00011 2.74877 R23 2.74654 -0.00004 0.00003 0.00004 0.00007 2.74661 R24 2.07338 0.00000 0.00002 -0.00002 0.00000 2.07338 R25 2.07439 0.00001 0.00001 0.00001 0.00003 2.07442 A1 2.06623 0.00031 0.00000 0.00000 0.00000 2.06623 A2 2.11973 -0.00016 0.00003 -0.00001 0.00002 2.11975 A3 2.07900 -0.00008 -0.00001 0.00000 0.00000 2.07900 A4 1.66730 0.00036 0.00002 0.00003 0.00005 1.66736 A5 2.10620 0.00024 0.00003 0.00004 0.00008 2.10628 A6 2.11453 -0.00053 -0.00007 -0.00005 -0.00012 2.11441 A7 1.70926 -0.00062 -0.00021 -0.00011 -0.00032 1.70895 A8 1.63113 0.00037 0.00013 -0.00001 0.00012 1.63125 A9 2.01246 0.00025 0.00005 0.00003 0.00008 2.01254 A10 1.68613 0.00022 0.00007 0.00001 0.00008 1.68622 A11 2.10362 0.00022 -0.00002 0.00005 0.00003 2.10365 A12 2.10881 -0.00047 -0.00005 0.00002 -0.00003 2.10878 A13 1.70027 -0.00043 0.00019 0.00015 0.00034 1.70061 A14 1.64547 0.00026 0.00006 -0.00010 -0.00004 1.64543 A15 2.01209 0.00022 -0.00005 -0.00009 -0.00014 2.01195 A16 2.06396 0.00027 -0.00003 0.00003 0.00000 2.06396 A17 2.08038 -0.00009 -0.00003 -0.00003 -0.00006 2.08032 A18 2.11985 -0.00013 0.00007 -0.00003 0.00004 2.11989 A19 1.44638 0.00038 -0.00004 0.00018 0.00014 1.44652 A20 1.87862 -0.00071 0.00003 0.00001 0.00004 1.87865 A21 1.75816 0.00030 0.00004 -0.00005 -0.00001 1.75814 A22 2.33958 -0.00003 0.00004 -0.00011 -0.00007 2.33951 A23 1.95323 -0.00008 -0.00006 0.00007 0.00001 1.95324 A24 1.91523 0.00015 0.00000 -0.00002 -0.00002 1.91521 A25 1.88861 -0.00092 -0.00003 0.00000 -0.00003 1.88858 A26 1.47276 0.00049 -0.00042 0.00002 -0.00040 1.47235 A27 1.75847 0.00036 0.00017 0.00017 0.00034 1.75881 A28 2.33003 -0.00001 -0.00008 -0.00006 -0.00014 2.32990 A29 1.91182 0.00019 0.00000 0.00002 0.00002 1.91183 A30 1.94871 -0.00010 0.00025 -0.00004 0.00021 1.94892 A31 1.94127 -0.00008 -0.00003 -0.00010 -0.00013 1.94114 A32 1.87278 -0.00011 0.00002 -0.00011 -0.00008 1.87270 A33 1.97461 0.00028 -0.00002 0.00005 0.00003 1.97464 A34 1.83730 0.00005 0.00002 0.00006 0.00008 1.83737 A35 1.92641 0.00013 0.00000 0.00004 0.00003 1.92645 A36 1.90521 -0.00029 0.00001 0.00007 0.00008 1.90529 A37 1.97516 0.00027 0.00000 -0.00001 -0.00001 1.97515 A38 1.94005 -0.00013 0.00009 -0.00004 0.00005 1.94009 A39 1.87386 -0.00006 -0.00013 -0.00003 -0.00017 1.87370 A40 1.92635 0.00018 -0.00001 0.00006 0.00005 1.92641 A41 1.90524 -0.00035 -0.00002 0.00000 -0.00002 1.90522 A42 1.83690 0.00005 0.00007 0.00002 0.00010 1.83700 A43 1.86566 -0.00007 0.00003 -0.00002 0.00001 1.86568 A44 1.86562 -0.00010 0.00000 -0.00004 -0.00003 1.86559 A45 1.85831 -0.00014 -0.00005 0.00000 -0.00005 1.85826 A46 1.88740 0.00014 0.00007 0.00009 0.00016 1.88756 A47 1.89492 -0.00006 0.00008 0.00001 0.00009 1.89501 A48 1.88767 0.00011 0.00002 -0.00006 -0.00005 1.88763 A49 1.89707 -0.00005 -0.00001 0.00004 0.00003 1.89711 A50 2.03115 -0.00002 -0.00011 -0.00007 -0.00018 2.03097 D1 -1.14418 -0.00078 -0.00005 -0.00007 -0.00012 -1.14430 D2 -2.93542 -0.00032 0.00018 0.00002 0.00020 -2.93521 D3 0.55629 -0.00021 0.00011 -0.00007 0.00004 0.55633 D4 1.79162 -0.00045 0.00007 -0.00012 -0.00004 1.79158 D5 0.00038 0.00000 0.00030 -0.00002 0.00028 0.00066 D6 -2.79110 0.00012 0.00023 -0.00012 0.00011 -2.79099 D7 0.00651 -0.00001 0.00015 0.00020 0.00035 0.00686 D8 2.94301 0.00027 0.00018 0.00006 0.00024 2.94325 D9 -2.93420 -0.00032 0.00002 0.00025 0.00027 -2.93392 D10 0.00230 -0.00004 0.00006 0.00011 0.00016 0.00247 D11 -2.93222 -0.00019 -0.00002 -0.00029 -0.00031 -2.93252 D12 1.01109 -0.00019 -0.00006 -0.00023 -0.00029 1.01080 D13 -0.99415 -0.00023 -0.00009 -0.00018 -0.00027 -0.99442 D14 -0.80162 0.00001 -0.00002 -0.00026 -0.00028 -0.80190 D15 -3.14149 0.00001 -0.00006 -0.00020 -0.00026 3.14143 D16 1.13645 -0.00004 -0.00009 -0.00016 -0.00025 1.13621 D17 1.22564 0.00024 0.00003 -0.00024 -0.00022 1.22543 D18 -1.11424 0.00024 -0.00001 -0.00018 -0.00020 -1.11443 D19 -3.11947 0.00020 -0.00004 -0.00014 -0.00018 -3.11965 D20 -0.52522 0.00021 -0.00029 -0.00027 -0.00056 -0.52579 D21 -2.70451 -0.00014 -0.00035 -0.00031 -0.00067 -2.70518 D22 1.57832 -0.00010 -0.00041 -0.00030 -0.00071 1.57762 D23 1.19545 0.00079 -0.00020 -0.00024 -0.00044 1.19501 D24 -0.98384 0.00044 -0.00026 -0.00028 -0.00055 -0.98438 D25 -2.98419 0.00048 -0.00032 -0.00027 -0.00059 -2.98477 D26 2.94877 0.00031 -0.00036 -0.00036 -0.00072 2.94805 D27 0.76949 -0.00004 -0.00042 -0.00040 -0.00082 0.76866 D28 -1.23086 0.00000 -0.00048 -0.00039 -0.00087 -1.23173 D29 1.15499 0.00058 -0.00009 -0.00012 -0.00021 1.15478 D30 -1.77665 0.00029 -0.00011 0.00002 -0.00009 -1.77673 D31 2.94680 0.00027 0.00017 0.00008 0.00025 2.94705 D32 0.01516 -0.00002 0.00015 0.00022 0.00037 0.01553 D33 -0.57304 0.00023 -0.00020 -0.00001 -0.00022 -0.57325 D34 2.77851 -0.00006 -0.00022 0.00013 -0.00009 2.77842 D35 -0.99959 0.00017 -0.00005 -0.00018 -0.00023 -0.99982 D36 2.94327 0.00017 0.00019 -0.00013 0.00007 2.94334 D37 1.00559 0.00021 0.00001 -0.00008 -0.00007 1.00552 D38 -3.12989 -0.00001 -0.00008 -0.00027 -0.00035 -3.13024 D39 0.81297 -0.00001 0.00016 -0.00021 -0.00005 0.81292 D40 -1.12471 0.00002 -0.00002 -0.00017 -0.00019 -1.12490 D41 1.12506 -0.00022 -0.00007 -0.00018 -0.00025 1.12481 D42 -1.21527 -0.00022 0.00017 -0.00012 0.00005 -1.21522 D43 3.13023 -0.00019 -0.00001 -0.00008 -0.00009 3.13015 D44 2.73052 0.00007 -0.00003 -0.00032 -0.00035 2.73016 D45 -1.55183 0.00002 -0.00001 -0.00037 -0.00038 -1.55221 D46 0.55060 -0.00025 0.00001 -0.00032 -0.00032 0.55029 D47 0.97972 -0.00027 -0.00015 -0.00027 -0.00043 0.97929 D48 2.98056 -0.00032 -0.00013 -0.00032 -0.00045 2.98011 D49 -1.20019 -0.00059 -0.00011 -0.00028 -0.00039 -1.20058 D50 -0.77057 0.00004 -0.00038 -0.00038 -0.00076 -0.77133 D51 1.23027 -0.00001 -0.00036 -0.00043 -0.00079 1.22949 D52 -2.95048 -0.00028 -0.00034 -0.00038 -0.00073 -2.95120 D53 -0.00703 0.00002 0.00007 0.00026 0.00032 -0.00671 D54 1.73473 -0.00021 -0.00062 0.00026 -0.00036 1.73437 D55 -1.90900 -0.00004 -0.00012 0.00005 -0.00007 -1.90907 D56 -1.70453 0.00019 0.00007 0.00004 0.00011 -1.70442 D57 0.03722 -0.00004 -0.00062 0.00004 -0.00058 0.03665 D58 2.67668 0.00014 -0.00011 -0.00017 -0.00029 2.67640 D59 1.89129 0.00008 0.00013 0.00019 0.00032 1.89161 D60 -2.65014 -0.00015 -0.00056 0.00019 -0.00036 -2.65050 D61 -0.01068 0.00003 -0.00005 -0.00002 -0.00007 -0.01075 D62 1.91289 -0.00052 0.00001 -0.00027 -0.00025 1.91263 D63 -2.85942 0.00000 -0.00002 -0.00008 -0.00010 -2.85952 D64 -0.06467 0.00008 -0.00004 -0.00024 -0.00028 -0.06495 D65 -1.90606 0.00066 0.00007 0.00018 0.00025 -1.90581 D66 0.08161 -0.00013 0.00012 0.00027 0.00039 0.08200 D67 2.83814 0.00001 0.00042 0.00010 0.00052 2.83866 D68 -0.01411 0.00003 0.00022 0.00043 0.00065 -0.01346 D69 2.17257 0.00021 0.00033 0.00041 0.00075 2.17332 D70 -2.09973 0.00017 0.00040 0.00048 0.00088 -2.09885 D71 -2.20204 -0.00017 0.00027 0.00050 0.00078 -2.20127 D72 -0.01536 0.00002 0.00039 0.00049 0.00087 -0.01449 D73 1.99552 -0.00003 0.00045 0.00055 0.00101 1.99653 D74 2.06977 -0.00013 0.00025 0.00037 0.00062 2.07039 D75 -2.02673 0.00005 0.00036 0.00036 0.00072 -2.02602 D76 -0.01585 0.00001 0.00043 0.00042 0.00085 -0.01500 D77 0.11215 -0.00018 0.00011 0.00040 0.00051 0.11266 D78 2.13723 -0.00006 0.00013 0.00037 0.00050 2.13773 D79 -1.92759 -0.00002 0.00010 0.00035 0.00045 -1.92714 D80 -0.11837 0.00020 -0.00013 -0.00041 -0.00055 -0.11892 D81 -2.14326 0.00006 -0.00019 -0.00049 -0.00068 -2.14394 D82 1.91994 0.00004 -0.00007 -0.00039 -0.00045 1.91949 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001710 0.001800 YES RMS Displacement 0.000332 0.001200 YES Predicted change in Energy=-7.710544D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3704 -DE/DX = 0.0003 ! ! R2 R(1,4) 1.4276 -DE/DX = 0.0006 ! ! R3 R(1,5) 1.0864 -DE/DX = 0.0 ! ! R4 R(2,7) 2.2107 -DE/DX = 0.0154 ! ! R5 R(2,12) 1.0896 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5086 -DE/DX = 0.0002 ! ! R7 R(3,4) 1.3721 -DE/DX = 0.0003 ! ! R8 R(3,9) 2.1682 -DE/DX = 0.0164 ! ! R9 R(3,11) 1.0903 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5098 -DE/DX = 0.0002 ! ! R11 R(4,6) 1.086 -DE/DX = 0.0 ! ! R12 R(7,8) 1.071 -DE/DX = 0.0 ! ! R13 R(7,9) 1.381 -DE/DX = -0.0012 ! ! R14 R(7,19) 1.4101 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0723 -DE/DX = 0.0 ! ! R16 R(9,20) 1.4129 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1057 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1118 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5419 -DE/DX = 0.0006 ! ! R20 R(16,17) 1.106 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1118 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4546 -DE/DX = -0.0001 ! ! R23 R(20,21) 1.4534 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0972 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0977 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.3865 -DE/DX = 0.0003 ! ! A2 A(2,1,5) 121.4519 -DE/DX = -0.0002 ! ! A3 A(4,1,5) 119.1177 -DE/DX = -0.0001 ! ! A4 A(1,2,7) 95.5295 -DE/DX = 0.0004 ! ! A5 A(1,2,12) 120.6764 -DE/DX = 0.0002 ! ! A6 A(1,2,16) 121.1534 -DE/DX = -0.0005 ! ! A7 A(7,2,12) 97.9336 -DE/DX = -0.0006 ! ! A8 A(7,2,16) 93.4568 -DE/DX = 0.0004 ! ! A9 A(12,2,16) 115.3052 -DE/DX = 0.0002 ! ! A10 A(4,3,9) 96.6083 -DE/DX = 0.0002 ! ! A11 A(4,3,11) 120.5286 -DE/DX = 0.0002 ! ! A12 A(4,3,13) 120.8258 -DE/DX = -0.0005 ! ! A13 A(9,3,11) 97.4183 -DE/DX = -0.0004 ! ! A14 A(9,3,13) 94.2784 -DE/DX = 0.0003 ! ! A15 A(11,3,13) 115.284 -DE/DX = 0.0002 ! ! A16 A(1,4,3) 118.256 -DE/DX = 0.0003 ! ! A17 A(1,4,6) 119.1968 -DE/DX = -0.0001 ! ! A18 A(3,4,6) 121.4584 -DE/DX = -0.0001 ! ! A19 A(2,7,8) 82.8715 -DE/DX = 0.0004 ! ! A20 A(2,7,9) 107.6369 -DE/DX = -0.0007 ! ! A21 A(2,7,19) 100.7349 -DE/DX = 0.0003 ! ! A22 A(8,7,9) 134.0479 -DE/DX = 0.0 ! ! A23 A(8,7,19) 111.9117 -DE/DX = -0.0001 ! ! A24 A(9,7,19) 109.7346 -DE/DX = 0.0002 ! ! A25 A(3,9,7) 108.2093 -DE/DX = -0.0009 ! ! A26 A(3,9,10) 84.3827 -DE/DX = 0.0005 ! ! A27 A(3,9,20) 100.7528 -DE/DX = 0.0004 ! ! A28 A(7,9,10) 133.5011 -DE/DX = 0.0 ! ! A29 A(7,9,20) 109.539 -DE/DX = 0.0002 ! ! A30 A(10,9,20) 111.6529 -DE/DX = -0.0001 ! ! A31 A(3,13,14) 111.2265 -DE/DX = -0.0001 ! ! A32 A(3,13,15) 107.3025 -DE/DX = -0.0001 ! ! A33 A(3,13,16) 113.1368 -DE/DX = 0.0003 ! ! A34 A(14,13,15) 105.2693 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.3753 -DE/DX = 0.0001 ! ! A36 A(15,13,16) 109.1604 -DE/DX = -0.0003 ! ! A37 A(2,16,13) 113.1681 -DE/DX = 0.0003 ! ! A38 A(2,16,17) 111.1567 -DE/DX = -0.0001 ! ! A39 A(2,16,18) 107.3645 -DE/DX = -0.0001 ! ! A40 A(13,16,17) 110.3718 -DE/DX = 0.0002 ! ! A41 A(13,16,18) 109.1623 -DE/DX = -0.0003 ! ! A42 A(17,16,18) 105.2469 -DE/DX = 0.0 ! ! A43 A(7,19,21) 106.8946 -DE/DX = -0.0001 ! ! A44 A(9,20,21) 106.8924 -DE/DX = -0.0001 ! ! A45 A(19,21,20) 106.4734 -DE/DX = -0.0001 ! ! A46 A(19,21,22) 108.14 -DE/DX = 0.0001 ! ! A47 A(19,21,23) 108.5709 -DE/DX = -0.0001 ! ! A48 A(20,21,22) 108.1557 -DE/DX = 0.0001 ! ! A49 A(20,21,23) 108.6943 -DE/DX = 0.0 ! ! A50 A(22,21,23) 116.3761 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -65.5567 -DE/DX = -0.0008 ! ! D2 D(4,1,2,12) -168.1871 -DE/DX = -0.0003 ! ! D3 D(4,1,2,16) 31.8728 -DE/DX = -0.0002 ! ! D4 D(5,1,2,7) 102.6522 -DE/DX = -0.0005 ! ! D5 D(5,1,2,12) 0.0219 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -159.9182 -DE/DX = 0.0001 ! ! D7 D(2,1,4,3) 0.373 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 168.6221 -DE/DX = 0.0003 ! ! D9 D(5,1,4,3) -168.1171 -DE/DX = -0.0003 ! ! D10 D(5,1,4,6) 0.132 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -168.0036 -DE/DX = -0.0002 ! ! D12 D(1,2,7,9) 57.9313 -DE/DX = -0.0002 ! ! D13 D(1,2,7,19) -56.9603 -DE/DX = -0.0002 ! ! D14 D(12,2,7,8) -45.9293 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 180.0057 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 65.114 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 70.2241 -DE/DX = 0.0002 ! ! D18 D(16,2,7,9) -63.841 -DE/DX = 0.0002 ! ! D19 D(16,2,7,19) -178.7326 -DE/DX = 0.0002 ! ! D20 D(1,2,16,13) -30.0931 -DE/DX = 0.0002 ! ! D21 D(1,2,16,17) -154.957 -DE/DX = -0.0001 ! ! D22 D(1,2,16,18) 90.4313 -DE/DX = -0.0001 ! ! D23 D(7,2,16,13) 68.4942 -DE/DX = 0.0008 ! ! D24 D(7,2,16,17) -56.3696 -DE/DX = 0.0004 ! ! D25 D(7,2,16,18) -170.9813 -DE/DX = 0.0005 ! ! D26 D(12,2,16,13) 168.9522 -DE/DX = 0.0003 ! ! D27 D(12,2,16,17) 44.0884 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -70.5233 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 66.1763 -DE/DX = 0.0006 ! ! D30 D(9,3,4,6) -101.7943 -DE/DX = 0.0003 ! ! D31 D(11,3,4,1) 168.8391 -DE/DX = 0.0003 ! ! D32 D(11,3,4,6) 0.8686 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -32.8326 -DE/DX = 0.0002 ! ! D34 D(13,3,4,6) 159.1968 -DE/DX = -0.0001 ! ! D35 D(4,3,9,7) -57.272 -DE/DX = 0.0002 ! ! D36 D(4,3,9,10) 168.6369 -DE/DX = 0.0002 ! ! D37 D(4,3,9,20) 57.6159 -DE/DX = 0.0002 ! ! D38 D(11,3,9,7) -179.3293 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 46.5797 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -64.4414 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.4612 -DE/DX = -0.0002 ! ! D42 D(13,3,9,10) -69.6299 -DE/DX = -0.0002 ! ! D43 D(13,3,9,20) 179.3491 -DE/DX = -0.0002 ! ! D44 D(4,3,13,14) 156.447 -DE/DX = 0.0001 ! ! D45 D(4,3,13,15) -88.9134 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 31.5473 -DE/DX = -0.0002 ! ! D47 D(9,3,13,14) 56.1338 -DE/DX = -0.0003 ! ! D48 D(9,3,13,15) 170.7734 -DE/DX = -0.0003 ! ! D49 D(9,3,13,16) -68.766 -DE/DX = -0.0006 ! ! D50 D(11,3,13,14) -44.1502 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 70.4893 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -169.05 -DE/DX = -0.0003 ! ! D53 D(2,7,9,3) -0.4027 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 99.3925 -DE/DX = -0.0002 ! ! D55 D(2,7,9,20) -109.3775 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -97.6624 -DE/DX = 0.0002 ! ! D57 D(8,7,9,10) 2.1328 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 153.3627 -DE/DX = 0.0001 ! ! D59 D(19,7,9,3) 108.363 -DE/DX = 0.0001 ! ! D60 D(19,7,9,10) -151.8417 -DE/DX = -0.0001 ! ! D61 D(19,7,9,20) -0.6118 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 109.6003 -DE/DX = -0.0005 ! ! D63 D(8,7,19,21) -163.8328 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) -3.7051 -DE/DX = 0.0001 ! ! D65 D(3,9,20,21) -109.2092 -DE/DX = 0.0007 ! ! D66 D(7,9,20,21) 4.6759 -DE/DX = -0.0001 ! ! D67 D(10,9,20,21) 162.6134 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) -0.8085 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 124.4792 -DE/DX = 0.0002 ! ! D70 D(3,13,16,18) -120.3057 -DE/DX = 0.0002 ! ! D71 D(14,13,16,2) -126.1678 -DE/DX = -0.0002 ! ! D72 D(14,13,16,17) -0.8802 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 114.335 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 118.5891 -DE/DX = -0.0001 ! ! D75 D(15,13,16,17) -116.1232 -DE/DX = 0.0001 ! ! D76 D(15,13,16,18) -0.9081 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) 6.4258 -DE/DX = -0.0002 ! ! D78 D(7,19,21,22) 122.4541 -DE/DX = -0.0001 ! ! D79 D(7,19,21,23) -110.443 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) -6.782 -DE/DX = 0.0002 ! ! D81 D(9,20,21,22) -122.7997 -DE/DX = 0.0001 ! ! D82 D(9,20,21,23) 110.0045 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.986769 -0.635380 1.626143 2 6 0 1.408891 -1.319994 0.516575 3 6 0 1.172076 1.393429 0.351316 4 6 0 0.866304 0.784700 1.542392 5 1 0 0.568496 -1.151620 2.485646 6 1 0 0.361118 1.321486 2.339971 7 6 0 -0.361834 -0.839441 -0.716680 8 1 0 0.046029 -1.594019 -1.358073 9 6 0 -0.457933 0.536068 -0.792754 10 1 0 -0.175400 1.255769 -1.535722 11 1 0 0.924054 2.442095 0.185589 12 1 0 1.333403 -2.406017 0.471368 13 6 0 2.247635 0.835071 -0.549194 14 1 0 2.095484 1.150815 -1.597907 15 1 0 3.210335 1.297947 -0.240777 16 6 0 2.373410 -0.699296 -0.463376 17 1 0 2.268288 -1.150965 -1.467438 18 1 0 3.400732 -0.963175 -0.130180 19 8 0 -1.395068 -1.344529 0.099211 20 8 0 -1.568945 0.974597 -0.038040 21 6 0 -2.119423 -0.196924 0.622945 22 1 0 -3.171690 -0.293299 0.327541 23 1 0 -1.920292 -0.119489 1.699673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370410 0.000000 3 C 2.403245 2.728746 0.000000 4 C 1.427639 2.403422 1.372118 0.000000 5 H 1.086371 2.147523 3.375936 2.174340 0.000000 6 H 2.174929 3.376391 2.148855 1.086041 2.486057 7 C 2.710939 2.210727 2.911907 3.041310 3.349308 8 H 3.272541 2.333834 3.621441 3.839772 3.904211 9 C 3.051314 2.940125 2.168154 2.695984 3.827499 10 H 3.863221 3.654648 2.322833 3.283571 4.745557 11 H 3.398526 3.807614 1.090266 2.142710 4.281527 12 H 2.142152 1.089582 3.804764 3.397933 2.493173 13 C 2.912749 2.546303 1.509805 2.507059 3.997087 14 H 3.848928 3.323754 2.170487 3.392109 4.930346 15 H 3.488179 3.266863 2.124663 2.989581 4.518083 16 C 2.508576 1.508598 2.546846 2.914913 3.486983 17 H 3.387973 2.168741 3.314134 3.843362 4.303041 18 H 3.003221 2.124392 3.279074 3.503696 3.860003 19 O 2.916772 2.834956 3.761674 3.424936 3.096428 20 O 3.448653 3.800033 2.800038 2.909341 3.931723 21 C 3.293490 3.704267 3.665647 3.274681 3.406759 22 H 4.369916 4.698037 4.659819 4.352395 4.402627 23 H 2.953397 3.731540 3.697260 2.933840 2.806620 6 7 8 9 10 6 H 0.000000 7 C 3.812530 0.000000 8 H 4.719637 1.071039 0.000000 9 C 3.331920 1.380959 2.260715 0.000000 10 H 3.913204 2.257320 2.863893 1.072286 0.000000 11 H 2.492794 3.638142 4.409539 2.549507 2.362008 12 H 4.281506 2.596044 2.379816 3.669162 4.439997 13 C 3.484655 3.105055 3.376659 2.732914 2.649778 14 H 4.306279 3.282696 3.433934 2.747021 2.274158 15 H 3.844327 4.189905 4.429971 3.786995 3.625171 16 C 3.998954 2.750521 2.649097 3.106625 3.386538 17 H 4.924091 2.752857 2.268632 3.276211 3.430546 18 H 4.534377 3.810012 3.627632 4.192378 4.437115 19 O 3.900362 1.410094 2.064626 2.282645 3.304867 20 O 3.082274 2.282193 3.308839 1.412887 2.064964 21 C 3.377400 2.301422 3.250460 2.302614 3.247982 22 H 4.374716 3.046959 3.858352 3.050801 3.853455 23 H 2.773306 2.964100 3.923069 2.963181 3.924764 11 12 13 14 15 11 H 0.000000 12 H 4.873748 0.000000 13 C 2.207782 3.518809 0.000000 14 H 2.494095 4.184940 1.105732 0.000000 15 H 2.591899 4.213000 1.111830 1.762482 0.000000 16 C 3.519961 2.206413 1.541903 2.187993 2.176918 17 H 4.177265 2.491612 2.188135 2.311942 2.896432 18 H 4.222500 2.591814 2.176900 2.885629 2.271818 19 O 4.441205 2.951239 4.294225 4.614206 5.320526 20 O 2.901483 4.484604 3.853184 3.986512 4.794494 21 C 4.051969 4.101838 4.637900 4.951164 5.602408 22 H 4.927236 4.977964 5.604549 5.791022 6.601916 23 H 4.116366 4.162149 4.831171 5.349221 5.665493 16 17 18 19 20 16 C 0.000000 17 H 1.105981 0.000000 18 H 1.111774 1.762372 0.000000 19 O 3.864487 3.988988 4.816404 0.000000 20 O 4.304067 4.613626 5.334898 2.329682 0.000000 21 C 4.649519 4.952969 5.623740 1.454642 1.453406 22 H 5.615917 5.792313 6.622309 2.076922 2.076055 23 H 4.842607 5.351517 5.689769 2.082802 2.083295 21 22 23 21 C 0.000000 22 H 1.097186 0.000000 23 H 1.097722 1.865195 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 0.601188 -0.740953 1.432361 2 6 0 1.036298 -1.368670 0.294523 3 6 0 0.986400 1.359392 0.329751 4 6 0 0.578389 0.686345 1.453692 5 1 0 0.104814 -1.289531 2.227896 6 1 0 0.067504 1.195963 2.265339 7 6 0 -0.630909 -0.676293 -0.981546 8 1 0 -0.239563 -1.407464 -1.659308 9 6 0 -0.632751 0.704406 -0.954864 10 1 0 -0.264561 1.456116 -1.625063 11 1 0 0.816610 2.432126 0.234387 12 1 0 0.892548 -2.440483 0.161329 13 6 0 2.069708 0.796501 -0.558565 14 1 0 1.994692 1.199177 -1.585632 15 1 0 3.042755 1.167407 -0.168982 16 6 0 2.090224 -0.745013 -0.586477 17 1 0 2.009554 -1.112355 -1.626548 18 1 0 3.078864 -1.103416 -0.225673 19 8 0 -1.736997 -1.167974 -0.258231 20 8 0 -1.751433 1.161393 -0.222770 21 6 0 -2.411753 -0.015154 0.317698 22 1 0 -3.450801 -0.016227 -0.034718 23 1 0 -2.265736 -0.032023 1.405533 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9518544 1.0805047 0.9912388 ********************************************************************** 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 -- -1.16733 -1.08732 -1.05788 -0.96522 -0.95405 Alpha occ. eigenvalues -- -0.94856 -0.87007 -0.80254 -0.79068 -0.76410 Alpha occ. eigenvalues -- -0.65915 -0.63376 -0.62268 -0.60070 -0.58302 Alpha occ. eigenvalues -- -0.56821 -0.55488 -0.53028 -0.50591 -0.49878 Alpha occ. eigenvalues -- -0.49264 -0.48483 -0.46368 -0.46250 -0.44417 Alpha occ. eigenvalues -- -0.43059 -0.42327 -0.38978 -0.31136 -0.29978 Alpha virt. eigenvalues -- 0.01693 0.02368 0.06104 0.08305 0.08770 Alpha virt. eigenvalues -- 0.11219 0.14369 0.14856 0.16301 0.17100 Alpha virt. eigenvalues -- 0.17269 0.18358 0.18447 0.18887 0.19183 Alpha virt. eigenvalues -- 0.20386 0.20829 0.20880 0.21232 0.21761 Alpha virt. eigenvalues -- 0.22029 0.22670 0.23044 0.23521 0.24064 Alpha virt. eigenvalues -- 0.24165 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16733 -1.08732 -1.05788 -0.96522 -0.95405 1 1 C 1S 0.07709 0.31541 -0.02678 -0.32805 -0.27625 2 1PX -0.00646 0.04412 0.00165 0.00082 0.03554 3 1PY 0.01497 0.05334 0.01615 -0.06333 -0.07053 4 1PZ -0.03220 -0.10649 0.01446 0.00079 -0.00634 5 2 C 1S 0.07637 0.34363 -0.05094 -0.09860 -0.00469 6 1PX -0.01864 0.02782 0.01391 0.03336 0.13245 7 1PY 0.02731 0.10753 0.00076 -0.03536 -0.01313 8 1PZ -0.00020 0.01511 0.00342 -0.13790 -0.12994 9 3 C 1S 0.07915 0.34637 0.04611 -0.06320 -0.06082 10 1PX -0.01921 0.03187 -0.01604 0.03089 0.13060 11 1PY -0.02795 -0.10650 0.00308 0.04117 0.01929 12 1PZ -0.00136 0.01200 -0.00395 -0.13654 -0.12962 13 4 C 1S 0.07827 0.31584 0.02126 -0.31042 -0.30321 14 1PX -0.00640 0.04549 -0.00342 0.00136 0.02958 15 1PY -0.01335 -0.04833 0.01792 0.07571 0.05259 16 1PZ -0.03344 -0.10880 -0.01242 -0.00475 0.00777 17 5 H 1S 0.02536 0.08994 -0.01232 -0.13711 -0.11862 18 6 H 1S 0.02599 0.09007 0.01093 -0.12966 -0.13008 19 7 C 1S 0.30254 0.07876 -0.15874 0.36492 -0.22441 20 1PX -0.13654 0.09772 0.11759 0.00735 -0.00043 21 1PY 0.07130 0.01937 0.11817 0.08658 -0.05905 22 1PZ 0.10043 -0.00673 -0.07649 -0.05551 0.00063 23 8 H 1S 0.07461 0.05839 -0.06802 0.16160 -0.07660 24 9 C 1S 0.30147 0.08442 0.15961 0.37040 -0.23374 25 1PX -0.13497 0.09674 -0.12055 0.01020 -0.00588 26 1PY -0.07635 -0.01479 0.11284 -0.08038 0.05221 27 1PZ 0.09595 -0.00473 0.07930 -0.05985 0.00255 28 10 H 1S 0.07482 0.06028 0.06767 0.16767 -0.08568 29 11 H 1S 0.02814 0.11156 0.02647 -0.00355 -0.02439 30 12 H 1S 0.02678 0.11016 -0.02720 -0.02032 0.00239 31 13 C 1S 0.05278 0.35933 0.01365 0.13525 0.36072 32 1PX -0.01974 -0.06082 -0.00821 0.00534 0.05985 33 1PY -0.00833 -0.05666 0.01151 -0.01528 -0.07912 34 1PZ 0.00934 0.05255 0.00299 -0.05252 -0.04108 35 14 H 1S 0.02171 0.13693 0.00845 0.08888 0.16427 36 15 H 1S 0.01711 0.13886 0.00515 0.05144 0.16851 37 16 C 1S 0.05225 0.35798 -0.02138 0.11817 0.39118 38 1PX -0.01947 -0.06137 0.00855 0.00988 0.04976 39 1PY 0.00780 0.05391 0.01040 0.02759 0.06383 40 1PZ 0.00954 0.05460 -0.00368 -0.05553 -0.03213 41 17 H 1S 0.02157 0.13651 -0.01136 0.08079 0.17827 42 18 H 1S 0.01688 0.13801 -0.00829 0.04416 0.18302 43 19 O 1S 0.46993 -0.15250 -0.62097 -0.06058 0.06749 44 1PX 0.06352 0.03307 -0.06052 0.16989 -0.13644 45 1PY 0.21195 -0.05332 -0.08742 -0.04437 0.04072 46 1PZ -0.02525 -0.00934 0.02913 -0.14475 0.08842 47 20 O 1S 0.46524 -0.14142 0.62523 -0.06626 0.07946 48 1PX 0.06551 0.03456 0.06050 0.17281 -0.14239 49 1PY -0.20965 0.05258 -0.08924 0.05254 -0.04800 50 1PZ -0.03028 -0.00876 -0.02978 -0.14449 0.08947 51 21 C 1S 0.32519 -0.12407 0.00396 -0.34682 0.26707 52 1PX 0.15299 -0.02551 -0.00044 0.02611 -0.02775 53 1PY 0.00212 0.00120 0.24764 -0.00146 0.00404 54 1PZ -0.11627 0.03731 0.00300 -0.03164 -0.00269 55 22 H 1S 0.09809 -0.04821 0.00138 -0.15948 0.13056 56 23 H 1S 0.10500 -0.03414 0.00134 -0.17166 0.10744 6 7 8 9 10 O O O O O Eigenvalues -- -0.94856 -0.87007 -0.80254 -0.79068 -0.76410 1 1 C 1S -0.24047 -0.03312 -0.16108 0.25322 -0.20573 2 1PX -0.03595 -0.01933 -0.01717 -0.02313 0.08472 3 1PY 0.15924 -0.00136 0.11371 -0.16214 -0.22050 4 1PZ 0.09961 -0.00263 0.01756 -0.01395 -0.21625 5 2 C 1S -0.45038 -0.02065 -0.10111 0.03184 0.36073 6 1PX -0.01006 -0.02608 0.00476 -0.18686 -0.01455 7 1PY 0.01421 0.00285 -0.00309 0.00033 -0.13928 8 1PZ -0.02474 -0.02496 -0.13207 0.21936 -0.03551 9 3 C 1S 0.45107 -0.02483 0.08615 -0.04097 0.36233 10 1PX 0.02395 -0.02743 -0.00117 0.18873 -0.01392 11 1PY 0.01487 -0.00425 -0.01521 0.00867 0.13976 12 1PZ 0.01955 -0.02703 0.13554 -0.21643 -0.03092 13 4 C 1S 0.22583 -0.03588 0.17068 -0.24971 -0.20620 14 1PX 0.03361 -0.02020 0.01132 0.02851 0.07798 15 1PY 0.16600 -0.00124 0.10484 -0.16587 0.22897 16 1PZ -0.09442 -0.00180 -0.00774 0.01354 -0.20947 17 5 H 1S -0.10561 -0.00971 -0.09481 0.16147 -0.14479 18 6 H 1S 0.09948 -0.01084 0.10011 -0.15932 -0.14500 19 7 C 1S -0.10493 0.23840 0.33317 0.11008 -0.02878 20 1PX -0.04768 0.12771 -0.01392 -0.01592 0.05626 21 1PY 0.05018 0.21798 -0.23007 -0.07512 -0.08337 22 1PZ 0.00255 -0.09524 -0.04213 0.00839 0.02267 23 8 H 1S -0.08683 0.09268 0.25591 0.06301 0.03071 24 9 C 1S 0.05050 0.23881 -0.32980 -0.10784 -0.04346 25 1PX 0.05071 0.12868 0.01719 0.01653 0.05979 26 1PY 0.06400 -0.21322 -0.23384 -0.07607 0.07248 27 1PZ 0.00579 -0.10301 0.03548 -0.01425 0.02827 28 10 H 1S 0.06458 0.09297 -0.25549 -0.06143 0.01846 29 11 H 1S 0.21353 -0.01121 0.01879 -0.02078 0.25133 30 12 H 1S -0.21391 -0.00846 -0.03065 0.01390 0.25148 31 13 C 1S 0.26081 -0.05462 -0.04142 0.35510 -0.14047 32 1PX -0.06211 -0.02853 0.00598 0.02795 -0.16547 33 1PY 0.13948 0.00667 -0.02677 0.19001 0.15113 34 1PZ 0.05491 -0.01841 0.03574 -0.02644 0.11655 35 14 H 1S 0.12198 -0.00896 -0.04972 0.21110 -0.08871 36 15 H 1S 0.12259 -0.04022 -0.01321 0.20209 -0.09501 37 16 C 1S -0.22706 -0.05144 0.04745 -0.35067 -0.14555 38 1PX 0.06335 -0.02839 -0.00015 -0.02888 -0.16129 39 1PY 0.14938 -0.00870 -0.01929 0.19248 -0.15689 40 1PZ -0.05144 -0.01788 -0.03946 0.03095 0.11168 41 17 H 1S -0.10832 -0.00724 0.05263 -0.20839 -0.09014 42 18 H 1S -0.10593 -0.03828 0.01714 -0.19961 -0.09901 43 19 O 1S 0.09831 -0.36773 -0.11590 -0.05011 0.03128 44 1PX -0.06730 -0.10725 0.28867 0.12282 -0.00854 45 1PY 0.02535 0.16793 -0.05507 -0.02125 -0.03639 46 1PZ 0.03504 0.08619 -0.22466 -0.07688 0.02491 47 20 O 1S -0.08970 -0.37128 0.11107 0.04998 0.03498 48 1PX 0.03649 -0.10463 -0.28705 -0.12467 -0.02420 49 1PY 0.01774 -0.17083 -0.06665 -0.02593 0.03197 50 1PZ -0.01000 0.07945 0.22121 0.07373 0.03955 51 21 C 1S 0.03110 0.45407 0.00050 0.00054 0.04443 52 1PX -0.00292 -0.09972 -0.00180 -0.00148 -0.02738 53 1PY -0.06650 -0.00359 0.26920 0.10797 0.00705 54 1PZ 0.00134 0.08087 0.00457 0.00037 0.01565 55 22 H 1S 0.01490 0.24126 0.00022 0.00088 0.03360 56 23 H 1S 0.01460 0.23908 0.00060 -0.00077 0.01998 11 12 13 14 15 O O O O O Eigenvalues -- -0.65915 -0.63376 -0.62268 -0.60070 -0.58302 1 1 C 1S -0.05610 -0.00559 -0.03690 0.21920 -0.01256 2 1PX 0.10638 -0.15180 0.02655 -0.04946 0.07632 3 1PY 0.03173 -0.12521 0.16863 -0.12105 -0.05067 4 1PZ -0.16280 0.12316 -0.17280 0.14124 -0.02967 5 2 C 1S 0.03050 0.00831 -0.05743 -0.21569 -0.01814 6 1PX 0.05677 -0.07892 -0.03638 0.03850 0.05678 7 1PY 0.13713 -0.18846 0.25463 0.16982 0.00874 8 1PZ 0.05697 -0.03957 -0.05998 0.14156 0.11890 9 3 C 1S 0.02698 0.00880 -0.04966 0.21754 -0.01501 10 1PX 0.06159 -0.08594 -0.03166 -0.04443 0.05148 11 1PY -0.14128 0.18686 -0.24673 0.17629 0.00039 12 1PZ 0.05600 -0.03751 -0.07589 -0.13751 0.11505 13 4 C 1S -0.05310 -0.00976 -0.04762 -0.21819 -0.01914 14 1PX 0.10632 -0.15594 0.03224 0.05130 0.07377 15 1PY -0.02213 0.11394 -0.16843 -0.11418 0.05093 16 1PZ -0.16333 0.12557 -0.18214 -0.14145 -0.03039 17 5 H 1S -0.14423 0.14461 -0.15984 0.23408 -0.02475 18 6 H 1S -0.14189 0.14139 -0.16900 -0.23137 -0.02958 19 7 C 1S -0.06450 -0.01999 0.02527 -0.04341 0.04609 20 1PX -0.11904 0.00865 0.16744 -0.12020 -0.17548 21 1PY 0.25833 0.01463 -0.09018 0.03188 -0.15598 22 1PZ 0.19942 0.19601 0.05957 0.06594 0.04127 23 8 H 1S -0.26047 -0.08113 0.06793 -0.10521 0.02076 24 9 C 1S -0.06401 -0.02034 0.02734 0.03838 0.04668 25 1PX -0.11680 0.00998 0.16574 0.11812 -0.17565 26 1PY -0.26521 -0.02183 0.08870 0.03012 0.15448 27 1PZ 0.19150 0.19678 0.06371 -0.05827 0.04379 28 10 H 1S -0.26037 -0.08363 0.06553 0.09644 0.02495 29 11 H 1S -0.09203 0.13408 -0.17272 0.24203 -0.01774 30 12 H 1S -0.08717 0.13386 -0.18158 -0.23946 -0.02861 31 13 C 1S 0.00814 0.01696 -0.00944 -0.17426 0.00146 32 1PX 0.00271 0.06601 -0.17577 -0.17885 0.25104 33 1PY -0.06341 0.07736 -0.14111 -0.06970 -0.01949 34 1PZ 0.15964 -0.14094 0.00962 0.06890 0.25131 35 14 H 1S -0.11830 0.10772 -0.03578 -0.13310 -0.17902 36 15 H 1S 0.02573 0.03239 -0.13690 -0.18580 0.20709 37 16 C 1S 0.00385 0.01649 -0.00304 0.17474 0.00611 38 1PX -0.00083 0.06823 -0.17398 0.17752 0.25479 39 1PY 0.05937 -0.07022 0.13355 -0.06310 0.01584 40 1PZ 0.16250 -0.14283 0.01276 -0.08012 0.25123 41 17 H 1S -0.12104 0.10634 -0.02950 0.13703 -0.17865 42 18 H 1S 0.02106 0.03398 -0.13135 0.18377 0.21054 43 19 O 1S -0.15120 -0.07607 0.09931 0.02123 -0.07526 44 1PX 0.06301 0.24238 0.10758 0.13722 0.25641 45 1PY 0.27041 0.06959 -0.17738 -0.02968 -0.08435 46 1PZ 0.03397 0.20544 0.20204 -0.12412 -0.15081 47 20 O 1S -0.15073 -0.07672 0.09884 -0.02752 -0.07464 48 1PX 0.06720 0.24044 0.10462 -0.14470 0.25448 49 1PY -0.26927 -0.07372 0.17059 -0.04851 0.09229 50 1PZ 0.02427 0.20752 0.20607 0.11630 -0.14387 51 21 C 1S -0.09739 -0.00255 0.03005 -0.00129 0.12678 52 1PX 0.24354 0.31036 0.08759 -0.00205 -0.20045 53 1PY 0.00242 -0.00134 -0.00444 0.16382 -0.00455 54 1PZ -0.12289 0.32563 0.34814 -0.01113 0.28665 55 22 H 1S -0.17771 -0.26055 -0.10780 0.00273 0.14098 56 23 H 1S -0.12038 0.23803 0.24594 -0.01041 0.24646 16 17 18 19 20 O O O O O Eigenvalues -- -0.56821 -0.55488 -0.53028 -0.50591 -0.49878 1 1 C 1S -0.09815 -0.00301 -0.00308 0.02806 0.03519 2 1PX 0.07030 0.04785 0.01122 0.16449 0.09675 3 1PY 0.05926 -0.05250 -0.29209 0.03190 0.12778 4 1PZ -0.09572 0.07367 -0.25230 -0.25263 -0.12708 5 2 C 1S 0.12217 -0.01385 -0.01846 0.07409 -0.02035 6 1PX 0.06322 0.09048 -0.26826 0.09763 -0.04448 7 1PY -0.05657 -0.03691 0.02075 0.41540 -0.01960 8 1PZ -0.00553 0.05495 0.30514 0.11132 0.08979 9 3 C 1S -0.12247 -0.01164 -0.02025 -0.07459 -0.01309 10 1PX -0.05952 0.08691 -0.27043 -0.11092 -0.03035 11 1PY -0.06184 0.04088 -0.03998 0.41356 -0.02587 12 1PZ -0.00511 0.05416 0.30164 -0.08982 0.10196 13 4 C 1S 0.09884 -0.00507 -0.00040 -0.02500 0.03864 14 1PX -0.07292 0.04662 -0.00249 -0.15224 0.11774 15 1PY 0.04501 0.05083 0.30085 0.01526 -0.12208 16 1PZ 0.09963 0.07319 -0.24102 0.24610 -0.15600 17 5 H 1S -0.14203 0.04063 -0.03567 -0.18887 -0.13280 18 6 H 1S 0.14094 0.03818 -0.03086 0.18018 -0.15113 19 7 C 1S -0.17795 0.06525 0.01810 0.05920 -0.05261 20 1PX -0.20434 0.18430 0.06263 0.00485 -0.03566 21 1PY 0.10925 0.15792 0.06596 -0.03797 -0.33471 22 1PZ 0.21586 -0.20085 0.00851 -0.03068 -0.18058 23 8 H 1S -0.30091 0.08248 -0.01488 0.05048 0.21968 24 9 C 1S 0.17760 0.06662 0.02221 -0.06577 -0.04444 25 1PX 0.20037 0.18666 0.06539 -0.00736 -0.04037 26 1PY 0.11938 -0.14849 -0.06434 0.00163 0.34273 27 1PZ -0.21208 -0.21106 0.00613 0.00895 -0.17271 28 10 H 1S 0.30021 0.08762 -0.01167 -0.02416 0.22600 29 11 H 1S -0.09400 0.00879 -0.03086 0.28601 -0.02401 30 12 H 1S 0.09196 0.00466 -0.02905 -0.28772 0.00525 31 13 C 1S 0.03360 -0.01952 -0.00922 -0.03640 -0.04526 32 1PX 0.02551 0.19414 0.21399 0.07559 0.11287 33 1PY 0.00866 0.04562 -0.24417 0.01964 0.12571 34 1PZ -0.11272 0.24604 -0.21875 -0.21779 -0.09075 35 14 H 1S 0.10281 -0.16389 0.06961 0.13348 0.07920 36 15 H 1S 0.00719 0.18379 0.01742 -0.02073 0.05646 37 16 C 1S -0.03359 -0.01629 -0.00934 0.03361 -0.04843 38 1PX -0.03257 0.20134 0.20698 -0.07097 0.12160 39 1PY 0.00322 -0.05042 0.25737 0.00889 -0.12013 40 1PZ 0.11384 0.24278 -0.20789 0.20923 -0.12136 41 17 H 1S -0.10274 -0.16314 0.06592 -0.12642 0.09457 42 18 H 1S -0.01239 0.18733 0.02052 0.01783 0.05382 43 19 O 1S 0.07650 0.14327 0.04446 -0.04903 -0.10540 44 1PX 0.26987 -0.21715 -0.05161 -0.02876 -0.01303 45 1PY -0.11377 -0.09213 -0.07226 0.13481 0.25227 46 1PZ -0.17587 0.24027 0.04469 -0.01603 -0.01568 47 20 O 1S -0.07724 0.14041 0.04054 0.03446 -0.11373 48 1PX -0.26515 -0.22606 -0.05361 0.02324 -0.01057 49 1PY -0.11879 0.07833 0.06329 0.09807 -0.27444 50 1PZ 0.17066 0.24158 0.05173 0.01946 -0.02461 51 21 C 1S 0.00042 -0.09118 -0.02042 0.00310 0.06255 52 1PX -0.00318 0.25261 -0.06089 0.02349 0.34235 53 1PY 0.32724 0.00402 0.00405 -0.07693 0.00971 54 1PZ 0.00897 0.06097 -0.03744 -0.00922 -0.07449 55 22 H 1S 0.00013 -0.23797 0.04239 -0.01350 -0.20492 56 23 H 1S 0.00292 0.01537 -0.04750 -0.00209 0.00569 21 22 23 24 25 O O O O O Eigenvalues -- -0.49264 -0.48483 -0.46368 -0.46250 -0.44417 1 1 C 1S 0.04021 -0.01555 -0.02892 0.01838 0.03231 2 1PX 0.07010 -0.03376 -0.03213 0.23219 -0.01519 3 1PY 0.26743 -0.00112 0.04068 -0.13153 -0.00374 4 1PZ -0.14456 0.01663 0.07360 0.06545 0.00733 5 2 C 1S -0.00801 -0.00843 -0.01823 0.01356 0.03691 6 1PX -0.02796 -0.03925 0.06688 0.20064 0.00234 7 1PY -0.03807 -0.06008 -0.17263 -0.02280 0.07808 8 1PZ 0.01936 -0.01895 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1PZ -0.00703 -0.01066 -0.02436 -0.00054 0.03013 55 22 H 1S 0.01242 -0.01453 -0.02909 -0.00057 0.01134 56 23 H 1S 0.03211 -0.00904 -0.01935 -0.00135 -0.02415 51 52 53 54 55 V V V V V Eigenvalues -- 0.22029 0.22670 0.23044 0.23521 0.24064 1 1 C 1S 0.29431 0.03478 -0.26213 -0.25065 -0.31151 2 1PX 0.03176 -0.03457 0.00594 0.07815 0.10819 3 1PY -0.07412 -0.04486 -0.01091 -0.18336 0.28282 4 1PZ -0.12822 0.07810 0.07723 -0.14435 -0.12326 5 2 C 1S -0.30117 -0.16226 0.08230 -0.20885 0.11837 6 1PX 0.04527 -0.03489 -0.09148 0.03499 -0.13012 7 1PY 0.02193 0.23201 0.10181 0.30462 -0.10438 8 1PZ -0.16581 0.08216 0.17033 0.02641 0.17953 9 3 C 1S 0.27942 -0.16570 -0.08528 0.20881 0.13578 10 1PX -0.03804 -0.03120 0.08646 -0.04856 -0.11879 11 1PY -0.00852 -0.24689 0.10087 0.30028 0.01929 12 1PZ 0.17115 0.07673 -0.16339 -0.00536 0.20038 13 4 C 1S -0.30449 0.02215 0.26281 0.23675 -0.32045 14 1PX -0.02300 -0.03266 -0.00916 -0.06861 0.06216 15 1PY -0.08287 0.04939 -0.00763 -0.20000 -0.21739 16 1PZ 0.11463 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0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.264050 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870924 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.857263 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.261914 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.871039 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857524 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.420361 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.423948 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.787105 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.872630 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.873617 Mulliken charges: 1 1 C -0.168263 2 C -0.107356 3 C -0.099193 4 C -0.176133 5 H 0.142987 6 H 0.143511 7 C -0.001705 8 H 0.180532 9 C -0.000108 10 H 0.179931 11 H 0.133022 12 H 0.133150 13 C -0.264050 14 H 0.129076 15 H 0.142737 16 C -0.261914 17 H 0.128961 18 H 0.142476 19 O -0.420361 20 O -0.423948 21 C 0.212895 22 H 0.127370 23 H 0.126383 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025276 2 C 0.025793 3 C 0.033829 4 C -0.032622 7 C 0.178827 9 C 0.179823 13 C 0.007763 16 C 0.009523 19 O -0.420361 20 O -0.423948 21 C 0.466649 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1318 Y= 0.0182 Z= -0.8353 Tot= 1.4068 N-N= 3.821201027440D+02 E-N=-6.879821920500D+02 KE=-3.753822336215D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.167329 -1.025701 2 O -1.087324 -1.118563 3 O -1.057882 -0.868570 4 O -0.965222 -0.963768 5 O -0.954053 -0.975109 6 O -0.948561 -0.986433 7 O -0.870071 -0.802798 8 O -0.802542 -0.745651 9 O -0.790678 -0.810782 10 O -0.764100 -0.794225 11 O -0.659149 -0.634912 12 O -0.633763 -0.604692 13 O -0.622682 -0.606283 14 O -0.600700 -0.640399 15 O -0.583022 -0.549999 16 O -0.568214 -0.542612 17 O -0.554881 -0.510107 18 O -0.530276 -0.500330 19 O -0.505908 -0.530280 20 O -0.498781 -0.478334 21 O -0.492636 -0.498155 22 O -0.484834 -0.337952 23 O -0.463685 -0.424692 24 O -0.462497 -0.465279 25 O -0.444172 -0.399775 26 O -0.430588 -0.450773 27 O -0.423271 -0.446074 28 O -0.389776 -0.388878 29 O -0.311364 -0.372086 30 O -0.299781 -0.295901 31 V 0.016929 -0.301610 32 V 0.023683 -0.281882 33 V 0.061044 -0.190027 34 V 0.083049 -0.150677 35 V 0.087703 -0.258692 36 V 0.112185 -0.134231 37 V 0.143694 -0.214635 38 V 0.148562 -0.228325 39 V 0.163010 -0.124539 40 V 0.170998 -0.193143 41 V 0.172687 -0.221743 42 V 0.183576 -0.199904 43 V 0.184469 -0.270840 44 V 0.188868 -0.271512 45 V 0.191833 -0.245500 46 V 0.203857 -0.223475 47 V 0.208291 -0.240420 48 V 0.208802 -0.252660 49 V 0.212318 -0.252350 50 V 0.217606 -0.270445 51 V 0.220286 -0.265079 52 V 0.226697 -0.262493 53 V 0.230442 -0.257832 54 V 0.235215 -0.242478 55 V 0.240637 -0.243678 56 V 0.241653 -0.215839 Total kinetic energy from orbitals=-3.753822336215D+01 1|1| IMPERIAL COLLEGE-CHWS-138|FOpt|RPM6|ZDO|C9H12O2|BT1215|04-Mar-201 8|0||# opt=modredundant freq pm6 geom=connectivity gfprint integral=gr id=ultrafine pop=full||Title Card Required||0,1|C,0.9867686739,-0.6353 804897,1.6261431054|C,1.4088905814,-1.3199938015,0.5165745987|C,1.1720 759028,1.3934286375,0.351316374|C,0.8663041315,0.7846997483,1.54239228 3|H,0.5684955812,-1.151620038,2.4856462442|H,0.3611182835,1.3214856882 ,2.3399711882|C,-0.3618338098,-0.8394412134,-0.7166803455|H,0.04602917 21,-1.5940190759,-1.3580725382|C,-0.4579329137,0.5360677131,-0.7927536 702|H,-0.1754000787,1.2557694167,-1.5357219933|H,0.9240544506,2.442094 7655,0.1855894442|H,1.3334033069,-2.40601693,0.4713677033|C,2.24763500 79,0.8350706295,-0.5491944585|H,2.0954836067,1.1508153292,-1.597907283 3|H,3.2103350096,1.2979466419,-0.240776962|C,2.3734104018,-0.699295686 ,-0.4633763588|H,2.2682875665,-1.1509651562,-1.4674375146|H,3.40073205 36,-0.9631752928,-0.1301796835|O,-1.395067697,-1.3445286978,0.09921127 1|O,-1.5689447874,0.9745972421,-0.0380399513|C,-2.1194228649,-0.196924 2713,0.6229453152|H,-3.1716899008,-0.2932990995,0.327540906|H,-1.92029 24679,-0.1194892301,1.699673496||Version=EM64W-G09RevD.01|State=1-A|HF =-0.0078455|RMSD=2.657e-009|RMSF=3.917e-003|Dipole=0.4273525,0.0106405 ,-0.3515635|PG=C01 [X(C9H12O2)]||@ Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 0 days 0 hours 8 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 04 19:11:35 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone Preopt TS PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9867686739,-0.6353804897,1.6261431054 C,0,1.4088905814,-1.3199938015,0.5165745987 C,0,1.1720759028,1.3934286375,0.351316374 C,0,0.8663041315,0.7846997483,1.542392283 H,0,0.5684955812,-1.151620038,2.4856462442 H,0,0.3611182835,1.3214856882,2.3399711882 C,0,-0.3618338098,-0.8394412134,-0.7166803455 H,0,0.0460291721,-1.5940190759,-1.3580725382 C,0,-0.4579329137,0.5360677131,-0.7927536702 H,0,-0.1754000787,1.2557694167,-1.5357219933 H,0,0.9240544506,2.4420947655,0.1855894442 H,0,1.3334033069,-2.40601693,0.4713677033 C,0,2.2476350079,0.8350706295,-0.5491944585 H,0,2.0954836067,1.1508153292,-1.5979072833 H,0,3.2103350096,1.2979466419,-0.240776962 C,0,2.3734104018,-0.699295686,-0.4633763588 H,0,2.2682875665,-1.1509651562,-1.4674375146 H,0,3.4007320536,-0.9631752928,-0.1301796835 O,0,-1.395067697,-1.3445286978,0.099211271 O,0,-1.5689447874,0.9745972421,-0.0380399513 C,0,-2.1194228649,-0.1969242713,0.6229453152 H,0,-3.1716899008,-0.2932990995,0.327540906 H,0,-1.9202924679,-0.1194892301,1.699673496 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3704 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4276 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0864 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.2107 frozen, calculate D2E/DX2 analyt! ! R5 R(2,12) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5086 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3721 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.1682 frozen, calculate D2E/DX2 analyt! ! R9 R(3,11) 1.0903 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5098 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.086 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.071 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.381 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.4101 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0723 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.4129 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1057 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1118 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5419 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.106 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1118 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4546 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4534 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0972 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0977 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.3865 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.4519 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.1177 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 95.5295 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.6764 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 121.1534 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 97.9336 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 93.4568 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.3052 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 96.6083 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 120.5286 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.8258 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 97.4183 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 94.2784 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.284 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.256 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.1968 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.4584 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 82.8715 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.6369 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 100.7349 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 134.0479 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 111.9117 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 109.7346 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 108.2093 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 84.3827 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 100.7528 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 133.5011 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 109.539 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 111.6529 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 111.2265 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.3025 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 113.1368 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.2693 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.3753 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.1604 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 113.1681 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 111.1567 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 107.3645 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.3718 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.1623 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 105.2469 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 106.8946 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 106.8924 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.4734 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.14 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 108.5709 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.1557 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 108.6943 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.3761 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -65.5567 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -168.1871 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 31.8728 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 102.6522 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 0.0219 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -159.9182 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.373 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 168.6221 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -168.1171 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.132 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -168.0036 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 57.9313 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -56.9603 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -45.9293 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) -179.9943 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 65.114 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 70.2241 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -63.841 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -178.7326 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -30.0931 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -154.957 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 90.4313 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 68.4942 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -56.3696 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -170.9813 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 168.9522 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 44.0884 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -70.5233 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 66.1763 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -101.7943 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 168.8391 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 0.8686 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -32.8326 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 159.1968 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -57.272 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 168.6369 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 57.6159 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -179.3293 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 46.5797 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -64.4414 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 64.4612 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -69.6299 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 179.3491 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 156.447 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -88.9134 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 31.5473 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 56.1338 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 170.7734 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -68.766 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -44.1502 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 70.4893 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -169.05 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.4027 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 99.3925 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -109.3775 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -97.6624 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 2.1328 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 153.3627 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 108.363 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -151.8417 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) -0.6118 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) 109.6003 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) -163.8328 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) -3.7051 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) -109.2092 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) 4.6759 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) 162.6134 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) -0.8085 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 124.4792 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -120.3057 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -126.1678 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) -0.8802 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 114.335 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 118.5891 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -116.1232 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) -0.9081 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,20) 6.4258 calculate D2E/DX2 analytically ! ! D78 D(7,19,21,22) 122.4541 calculate D2E/DX2 analytically ! ! D79 D(7,19,21,23) -110.443 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) -6.782 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) -122.7997 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) 110.0045 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.986769 -0.635380 1.626143 2 6 0 1.408891 -1.319994 0.516575 3 6 0 1.172076 1.393429 0.351316 4 6 0 0.866304 0.784700 1.542392 5 1 0 0.568496 -1.151620 2.485646 6 1 0 0.361118 1.321486 2.339971 7 6 0 -0.361834 -0.839441 -0.716680 8 1 0 0.046029 -1.594019 -1.358073 9 6 0 -0.457933 0.536068 -0.792754 10 1 0 -0.175400 1.255769 -1.535722 11 1 0 0.924054 2.442095 0.185589 12 1 0 1.333403 -2.406017 0.471368 13 6 0 2.247635 0.835071 -0.549194 14 1 0 2.095484 1.150815 -1.597907 15 1 0 3.210335 1.297947 -0.240777 16 6 0 2.373410 -0.699296 -0.463376 17 1 0 2.268288 -1.150965 -1.467438 18 1 0 3.400732 -0.963175 -0.130180 19 8 0 -1.395068 -1.344529 0.099211 20 8 0 -1.568945 0.974597 -0.038040 21 6 0 -2.119423 -0.196924 0.622945 22 1 0 -3.171690 -0.293299 0.327541 23 1 0 -1.920292 -0.119489 1.699673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370410 0.000000 3 C 2.403245 2.728746 0.000000 4 C 1.427639 2.403422 1.372118 0.000000 5 H 1.086371 2.147523 3.375936 2.174340 0.000000 6 H 2.174929 3.376391 2.148855 1.086041 2.486057 7 C 2.710939 2.210727 2.911907 3.041310 3.349308 8 H 3.272541 2.333834 3.621441 3.839772 3.904211 9 C 3.051314 2.940125 2.168154 2.695984 3.827499 10 H 3.863221 3.654648 2.322833 3.283571 4.745557 11 H 3.398526 3.807614 1.090266 2.142710 4.281527 12 H 2.142152 1.089582 3.804764 3.397933 2.493173 13 C 2.912749 2.546303 1.509805 2.507059 3.997087 14 H 3.848928 3.323754 2.170487 3.392109 4.930346 15 H 3.488179 3.266863 2.124663 2.989581 4.518083 16 C 2.508576 1.508598 2.546846 2.914913 3.486983 17 H 3.387973 2.168741 3.314134 3.843362 4.303041 18 H 3.003221 2.124392 3.279074 3.503696 3.860003 19 O 2.916772 2.834956 3.761674 3.424936 3.096428 20 O 3.448653 3.800033 2.800038 2.909341 3.931723 21 C 3.293490 3.704267 3.665647 3.274681 3.406759 22 H 4.369916 4.698037 4.659819 4.352395 4.402627 23 H 2.953397 3.731540 3.697260 2.933840 2.806620 6 7 8 9 10 6 H 0.000000 7 C 3.812530 0.000000 8 H 4.719637 1.071039 0.000000 9 C 3.331920 1.380959 2.260715 0.000000 10 H 3.913204 2.257320 2.863893 1.072286 0.000000 11 H 2.492794 3.638142 4.409539 2.549507 2.362008 12 H 4.281506 2.596044 2.379816 3.669162 4.439997 13 C 3.484655 3.105055 3.376659 2.732914 2.649778 14 H 4.306279 3.282696 3.433934 2.747021 2.274158 15 H 3.844327 4.189905 4.429971 3.786995 3.625171 16 C 3.998954 2.750521 2.649097 3.106625 3.386538 17 H 4.924091 2.752857 2.268632 3.276211 3.430546 18 H 4.534377 3.810012 3.627632 4.192378 4.437115 19 O 3.900362 1.410094 2.064626 2.282645 3.304867 20 O 3.082274 2.282193 3.308839 1.412887 2.064964 21 C 3.377400 2.301422 3.250460 2.302614 3.247982 22 H 4.374716 3.046959 3.858352 3.050801 3.853455 23 H 2.773306 2.964100 3.923069 2.963181 3.924764 11 12 13 14 15 11 H 0.000000 12 H 4.873748 0.000000 13 C 2.207782 3.518809 0.000000 14 H 2.494095 4.184940 1.105732 0.000000 15 H 2.591899 4.213000 1.111830 1.762482 0.000000 16 C 3.519961 2.206413 1.541903 2.187993 2.176918 17 H 4.177265 2.491612 2.188135 2.311942 2.896432 18 H 4.222500 2.591814 2.176900 2.885629 2.271818 19 O 4.441205 2.951239 4.294225 4.614206 5.320526 20 O 2.901483 4.484604 3.853184 3.986512 4.794494 21 C 4.051969 4.101838 4.637900 4.951164 5.602408 22 H 4.927236 4.977964 5.604549 5.791022 6.601916 23 H 4.116366 4.162149 4.831171 5.349221 5.665493 16 17 18 19 20 16 C 0.000000 17 H 1.105981 0.000000 18 H 1.111774 1.762372 0.000000 19 O 3.864487 3.988988 4.816404 0.000000 20 O 4.304067 4.613626 5.334898 2.329682 0.000000 21 C 4.649519 4.952969 5.623740 1.454642 1.453406 22 H 5.615917 5.792313 6.622309 2.076922 2.076055 23 H 4.842607 5.351517 5.689769 2.082802 2.083295 21 22 23 21 C 0.000000 22 H 1.097186 0.000000 23 H 1.097722 1.865195 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 0.601188 -0.740953 1.432361 2 6 0 1.036298 -1.368670 0.294523 3 6 0 0.986400 1.359392 0.329751 4 6 0 0.578389 0.686345 1.453692 5 1 0 0.104814 -1.289531 2.227896 6 1 0 0.067504 1.195963 2.265339 7 6 0 -0.630909 -0.676293 -0.981546 8 1 0 -0.239563 -1.407464 -1.659308 9 6 0 -0.632751 0.704406 -0.954864 10 1 0 -0.264561 1.456116 -1.625063 11 1 0 0.816610 2.432126 0.234387 12 1 0 0.892548 -2.440483 0.161329 13 6 0 2.069708 0.796501 -0.558565 14 1 0 1.994692 1.199177 -1.585632 15 1 0 3.042755 1.167407 -0.168982 16 6 0 2.090224 -0.745013 -0.586477 17 1 0 2.009554 -1.112355 -1.626548 18 1 0 3.078864 -1.103416 -0.225673 19 8 0 -1.736997 -1.167974 -0.258231 20 8 0 -1.751433 1.161393 -0.222770 21 6 0 -2.411753 -0.015154 0.317698 22 1 0 -3.450801 -0.016227 -0.034718 23 1 0 -2.265736 -0.032023 1.405533 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9518544 1.0805047 0.9912388 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.136080873856 -1.400198301783 2.706770919216 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 1.958318688643 -2.586410547223 0.556567905174 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 1.864025392891 2.568879405384 0.623139513297 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.092996291903 1.297003633847 2.747079790154 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 H5 Shell 5 S 6 bf 17 - 17 0.198068915822 -2.436861333432 4.210113428785 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 H6 Shell 6 S 6 bf 18 - 18 0.127564923920 2.260043214467 4.280869504828 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 -1.192245142187 -1.278009433421 -1.854852270434 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 23 - 23 -0.452708600166 -2.659720754492 -3.135638513787 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 C9 Shell 9 SP 6 bf 24 - 27 -1.195726226785 1.331134898408 -1.804431598640 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 H10 Shell 10 S 6 bf 28 - 28 -0.499947817850 2.751660085308 -3.070923303119 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 1.543169970620 4.596052626550 0.442927365965 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 1.686670911190 -4.611843988957 0.304867654228 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 C13 Shell 13 SP 6 bf 31 - 34 3.911182112487 1.505167881876 -1.055534998641 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 H14 Shell 14 S 6 bf 35 - 35 3.769421144828 2.266116851133 -2.996410884770 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 H15 Shell 15 S 6 bf 36 - 36 5.749974216094 2.206080210121 -0.319330205362 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 C16 Shell 16 SP 6 bf 37 - 40 3.949950364404 -1.407870687934 -1.108280777801 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 H17 Shell 17 S 6 bf 41 - 41 3.797506661353 -2.102046325329 -3.073729712026 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 H18 Shell 18 S 6 bf 42 - 42 5.818210596930 -2.085153506693 -0.426460625803 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 O19 Shell 19 SP 6 bf 43 - 46 -3.282447964786 -2.207151743336 -0.487984956116 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 O20 Shell 20 SP 6 bf 47 - 50 -3.309729052271 2.194713853065 -0.420973721986 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 C21 Shell 21 SP 6 bf 51 - 54 -4.557553327353 -0.028637667444 0.600361352207 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 H22 Shell 22 S 6 bf 55 - 55 -6.521068689994 -0.030664939585 -0.065607645591 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 -4.281620263443 -0.060514107189 2.656073354276 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1201027440 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: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Endo Oxone Preopt TS 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=911121. 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) = -0.784547160339E-02 A.U. after 2 cycles NFock= 1 Conv=0.34D-09 -V/T= 0.9998 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=2.44D-01 Max=3.96D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.09D-02 Max=2.56D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.55D-03 Max=5.38D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=9.61D-04 Max=9.72D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=2.14D-04 Max=2.86D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=3.77D-05 Max=5.29D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.04D-05 Max=1.23D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 71 RMS=1.99D-06 Max=1.78D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=3.74D-07 Max=4.64D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=7.45D-08 Max=7.72D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=1.21D-08 Max=8.04D-08 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.89D-09 Max=1.03D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 78.75 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 -- -1.16733 -1.08732 -1.05788 -0.96522 -0.95405 Alpha occ. eigenvalues -- -0.94856 -0.87007 -0.80254 -0.79068 -0.76410 Alpha occ. eigenvalues -- -0.65915 -0.63376 -0.62268 -0.60070 -0.58302 Alpha occ. eigenvalues -- -0.56821 -0.55488 -0.53028 -0.50591 -0.49878 Alpha occ. eigenvalues -- -0.49264 -0.48483 -0.46368 -0.46250 -0.44417 Alpha occ. eigenvalues -- -0.43059 -0.42327 -0.38978 -0.31136 -0.29978 Alpha virt. eigenvalues -- 0.01693 0.02368 0.06104 0.08305 0.08770 Alpha virt. eigenvalues -- 0.11219 0.14369 0.14856 0.16301 0.17100 Alpha virt. eigenvalues -- 0.17269 0.18358 0.18447 0.18887 0.19183 Alpha virt. eigenvalues -- 0.20386 0.20829 0.20880 0.21232 0.21761 Alpha virt. eigenvalues -- 0.22029 0.22670 0.23044 0.23521 0.24064 Alpha virt. eigenvalues -- 0.24165 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16733 -1.08732 -1.05788 -0.96522 -0.95405 1 1 C 1S 0.07709 0.31541 -0.02678 -0.32805 -0.27625 2 1PX -0.00646 0.04412 0.00165 0.00082 0.03554 3 1PY 0.01497 0.05334 0.01615 -0.06333 -0.07053 4 1PZ -0.03220 -0.10649 0.01446 0.00079 -0.00634 5 2 C 1S 0.07637 0.34363 -0.05094 -0.09860 -0.00469 6 1PX -0.01864 0.02782 0.01391 0.03336 0.13245 7 1PY 0.02731 0.10753 0.00076 -0.03536 -0.01313 8 1PZ -0.00020 0.01511 0.00342 -0.13790 -0.12994 9 3 C 1S 0.07915 0.34637 0.04611 -0.06320 -0.06082 10 1PX -0.01921 0.03187 -0.01604 0.03089 0.13060 11 1PY -0.02795 -0.10650 0.00308 0.04117 0.01929 12 1PZ -0.00136 0.01200 -0.00395 -0.13654 -0.12962 13 4 C 1S 0.07827 0.31584 0.02126 -0.31042 -0.30321 14 1PX -0.00640 0.04549 -0.00342 0.00136 0.02958 15 1PY -0.01335 -0.04833 0.01792 0.07571 0.05259 16 1PZ -0.03344 -0.10880 -0.01242 -0.00475 0.00777 17 5 H 1S 0.02536 0.08994 -0.01232 -0.13711 -0.11862 18 6 H 1S 0.02599 0.09007 0.01093 -0.12966 -0.13008 19 7 C 1S 0.30254 0.07876 -0.15874 0.36492 -0.22441 20 1PX -0.13654 0.09772 0.11759 0.00735 -0.00043 21 1PY 0.07130 0.01937 0.11817 0.08658 -0.05905 22 1PZ 0.10043 -0.00673 -0.07649 -0.05551 0.00063 23 8 H 1S 0.07461 0.05839 -0.06802 0.16160 -0.07660 24 9 C 1S 0.30147 0.08442 0.15961 0.37040 -0.23374 25 1PX -0.13497 0.09674 -0.12055 0.01020 -0.00588 26 1PY -0.07635 -0.01479 0.11284 -0.08038 0.05221 27 1PZ 0.09595 -0.00473 0.07930 -0.05985 0.00255 28 10 H 1S 0.07482 0.06028 0.06767 0.16767 -0.08568 29 11 H 1S 0.02814 0.11156 0.02647 -0.00355 -0.02439 30 12 H 1S 0.02678 0.11016 -0.02720 -0.02032 0.00239 31 13 C 1S 0.05278 0.35933 0.01365 0.13525 0.36072 32 1PX -0.01974 -0.06082 -0.00821 0.00534 0.05985 33 1PY -0.00833 -0.05666 0.01151 -0.01528 -0.07912 34 1PZ 0.00934 0.05255 0.00299 -0.05252 -0.04108 35 14 H 1S 0.02171 0.13693 0.00845 0.08888 0.16427 36 15 H 1S 0.01711 0.13886 0.00515 0.05144 0.16851 37 16 C 1S 0.05225 0.35798 -0.02138 0.11817 0.39118 38 1PX -0.01947 -0.06137 0.00855 0.00988 0.04976 39 1PY 0.00780 0.05391 0.01040 0.02759 0.06383 40 1PZ 0.00954 0.05460 -0.00368 -0.05553 -0.03213 41 17 H 1S 0.02157 0.13651 -0.01136 0.08079 0.17827 42 18 H 1S 0.01688 0.13801 -0.00829 0.04416 0.18302 43 19 O 1S 0.46993 -0.15250 -0.62097 -0.06058 0.06749 44 1PX 0.06352 0.03307 -0.06052 0.16989 -0.13644 45 1PY 0.21195 -0.05332 -0.08742 -0.04437 0.04072 46 1PZ -0.02525 -0.00934 0.02913 -0.14475 0.08842 47 20 O 1S 0.46524 -0.14142 0.62523 -0.06626 0.07946 48 1PX 0.06551 0.03456 0.06050 0.17281 -0.14239 49 1PY -0.20965 0.05258 -0.08924 0.05254 -0.04800 50 1PZ -0.03028 -0.00876 -0.02978 -0.14449 0.08947 51 21 C 1S 0.32519 -0.12407 0.00396 -0.34682 0.26707 52 1PX 0.15299 -0.02551 -0.00044 0.02611 -0.02775 53 1PY 0.00212 0.00120 0.24764 -0.00146 0.00404 54 1PZ -0.11627 0.03731 0.00300 -0.03164 -0.00269 55 22 H 1S 0.09809 -0.04821 0.00138 -0.15948 0.13056 56 23 H 1S 0.10500 -0.03414 0.00134 -0.17166 0.10744 6 7 8 9 10 O O O O O Eigenvalues -- -0.94856 -0.87007 -0.80254 -0.79068 -0.76410 1 1 C 1S -0.24047 -0.03312 -0.16108 0.25322 -0.20573 2 1PX -0.03595 -0.01933 -0.01717 -0.02313 0.08472 3 1PY 0.15924 -0.00136 0.11371 -0.16214 -0.22050 4 1PZ 0.09961 -0.00263 0.01756 -0.01395 -0.21625 5 2 C 1S -0.45038 -0.02065 -0.10111 0.03184 0.36073 6 1PX -0.01006 -0.02608 0.00476 -0.18686 -0.01455 7 1PY 0.01421 0.00285 -0.00309 0.00033 -0.13928 8 1PZ -0.02474 -0.02496 -0.13207 0.21936 -0.03551 9 3 C 1S 0.45107 -0.02483 0.08615 -0.04097 0.36233 10 1PX 0.02395 -0.02743 -0.00117 0.18873 -0.01392 11 1PY 0.01487 -0.00425 -0.01521 0.00867 0.13976 12 1PZ 0.01955 -0.02703 0.13554 -0.21643 -0.03092 13 4 C 1S 0.22583 -0.03588 0.17068 -0.24971 -0.20620 14 1PX 0.03361 -0.02020 0.01132 0.02851 0.07798 15 1PY 0.16600 -0.00124 0.10484 -0.16587 0.22897 16 1PZ -0.09442 -0.00180 -0.00774 0.01354 -0.20947 17 5 H 1S -0.10561 -0.00971 -0.09481 0.16147 -0.14479 18 6 H 1S 0.09948 -0.01084 0.10011 -0.15932 -0.14500 19 7 C 1S -0.10493 0.23840 0.33317 0.11008 -0.02878 20 1PX -0.04768 0.12771 -0.01392 -0.01592 0.05626 21 1PY 0.05018 0.21798 -0.23007 -0.07512 -0.08337 22 1PZ 0.00255 -0.09524 -0.04213 0.00839 0.02267 23 8 H 1S -0.08683 0.09268 0.25591 0.06301 0.03071 24 9 C 1S 0.05050 0.23881 -0.32980 -0.10784 -0.04346 25 1PX 0.05071 0.12868 0.01719 0.01653 0.05979 26 1PY 0.06400 -0.21322 -0.23384 -0.07607 0.07248 27 1PZ 0.00579 -0.10301 0.03548 -0.01425 0.02827 28 10 H 1S 0.06458 0.09297 -0.25549 -0.06143 0.01846 29 11 H 1S 0.21353 -0.01121 0.01879 -0.02078 0.25133 30 12 H 1S -0.21391 -0.00846 -0.03065 0.01390 0.25148 31 13 C 1S 0.26081 -0.05462 -0.04142 0.35510 -0.14047 32 1PX -0.06211 -0.02853 0.00598 0.02795 -0.16547 33 1PY 0.13948 0.00667 -0.02677 0.19001 0.15113 34 1PZ 0.05491 -0.01841 0.03574 -0.02644 0.11655 35 14 H 1S 0.12198 -0.00896 -0.04972 0.21110 -0.08871 36 15 H 1S 0.12259 -0.04022 -0.01321 0.20209 -0.09501 37 16 C 1S -0.22706 -0.05144 0.04745 -0.35067 -0.14555 38 1PX 0.06335 -0.02839 -0.00015 -0.02888 -0.16129 39 1PY 0.14938 -0.00870 -0.01929 0.19248 -0.15689 40 1PZ -0.05144 -0.01788 -0.03946 0.03095 0.11168 41 17 H 1S -0.10832 -0.00724 0.05263 -0.20839 -0.09014 42 18 H 1S -0.10593 -0.03828 0.01714 -0.19961 -0.09901 43 19 O 1S 0.09831 -0.36773 -0.11590 -0.05011 0.03128 44 1PX -0.06730 -0.10725 0.28867 0.12282 -0.00854 45 1PY 0.02535 0.16793 -0.05507 -0.02125 -0.03639 46 1PZ 0.03504 0.08619 -0.22466 -0.07688 0.02491 47 20 O 1S -0.08970 -0.37128 0.11107 0.04998 0.03498 48 1PX 0.03649 -0.10463 -0.28705 -0.12467 -0.02420 49 1PY 0.01774 -0.17083 -0.06665 -0.02593 0.03197 50 1PZ -0.01000 0.07945 0.22121 0.07373 0.03955 51 21 C 1S 0.03110 0.45407 0.00050 0.00054 0.04443 52 1PX -0.00292 -0.09972 -0.00180 -0.00148 -0.02738 53 1PY -0.06650 -0.00359 0.26920 0.10797 0.00705 54 1PZ 0.00134 0.08087 0.00457 0.00037 0.01565 55 22 H 1S 0.01490 0.24126 0.00022 0.00088 0.03360 56 23 H 1S 0.01460 0.23908 0.00060 -0.00077 0.01998 11 12 13 14 15 O O O O O Eigenvalues -- -0.65915 -0.63376 -0.62268 -0.60070 -0.58302 1 1 C 1S -0.05610 -0.00559 -0.03690 0.21920 -0.01256 2 1PX 0.10638 -0.15180 0.02655 -0.04946 0.07632 3 1PY 0.03173 -0.12521 0.16863 -0.12105 -0.05067 4 1PZ -0.16280 0.12316 -0.17280 0.14124 -0.02967 5 2 C 1S 0.03050 0.00831 -0.05743 -0.21569 -0.01814 6 1PX 0.05677 -0.07892 -0.03638 0.03850 0.05678 7 1PY 0.13713 -0.18846 0.25463 0.16982 0.00874 8 1PZ 0.05697 -0.03957 -0.05998 0.14156 0.11890 9 3 C 1S 0.02698 0.00880 -0.04966 0.21754 -0.01501 10 1PX 0.06159 -0.08594 -0.03166 -0.04443 0.05148 11 1PY -0.14128 0.18686 -0.24673 0.17629 0.00039 12 1PZ 0.05600 -0.03751 -0.07589 -0.13751 0.11505 13 4 C 1S -0.05310 -0.00976 -0.04762 -0.21819 -0.01914 14 1PX 0.10632 -0.15594 0.03224 0.05130 0.07377 15 1PY -0.02213 0.11394 -0.16843 -0.11418 0.05093 16 1PZ -0.16333 0.12557 -0.18214 -0.14145 -0.03039 17 5 H 1S -0.14423 0.14461 -0.15984 0.23408 -0.02475 18 6 H 1S -0.14189 0.14139 -0.16900 -0.23137 -0.02958 19 7 C 1S -0.06450 -0.01999 0.02527 -0.04341 0.04609 20 1PX -0.11904 0.00865 0.16744 -0.12020 -0.17548 21 1PY 0.25833 0.01463 -0.09018 0.03188 -0.15598 22 1PZ 0.19942 0.19601 0.05957 0.06594 0.04127 23 8 H 1S -0.26047 -0.08113 0.06793 -0.10521 0.02076 24 9 C 1S -0.06401 -0.02034 0.02734 0.03838 0.04668 25 1PX -0.11680 0.00998 0.16574 0.11812 -0.17565 26 1PY -0.26521 -0.02183 0.08870 0.03012 0.15448 27 1PZ 0.19150 0.19678 0.06371 -0.05827 0.04379 28 10 H 1S -0.26037 -0.08363 0.06553 0.09644 0.02495 29 11 H 1S -0.09203 0.13408 -0.17272 0.24203 -0.01774 30 12 H 1S -0.08717 0.13386 -0.18158 -0.23946 -0.02861 31 13 C 1S 0.00814 0.01696 -0.00944 -0.17426 0.00146 32 1PX 0.00271 0.06601 -0.17577 -0.17885 0.25104 33 1PY -0.06341 0.07736 -0.14111 -0.06970 -0.01949 34 1PZ 0.15964 -0.14094 0.00962 0.06890 0.25131 35 14 H 1S -0.11830 0.10772 -0.03578 -0.13310 -0.17902 36 15 H 1S 0.02573 0.03239 -0.13690 -0.18580 0.20709 37 16 C 1S 0.00385 0.01649 -0.00304 0.17474 0.00611 38 1PX -0.00083 0.06823 -0.17398 0.17752 0.25479 39 1PY 0.05937 -0.07022 0.13355 -0.06310 0.01584 40 1PZ 0.16250 -0.14283 0.01276 -0.08012 0.25123 41 17 H 1S -0.12104 0.10634 -0.02950 0.13703 -0.17865 42 18 H 1S 0.02106 0.03398 -0.13135 0.18377 0.21054 43 19 O 1S -0.15120 -0.07607 0.09931 0.02123 -0.07526 44 1PX 0.06301 0.24238 0.10758 0.13722 0.25641 45 1PY 0.27041 0.06959 -0.17738 -0.02968 -0.08435 46 1PZ 0.03397 0.20544 0.20204 -0.12412 -0.15081 47 20 O 1S -0.15073 -0.07672 0.09884 -0.02752 -0.07464 48 1PX 0.06720 0.24044 0.10462 -0.14470 0.25448 49 1PY -0.26927 -0.07372 0.17059 -0.04851 0.09229 50 1PZ 0.02427 0.20752 0.20607 0.11630 -0.14387 51 21 C 1S -0.09739 -0.00255 0.03005 -0.00129 0.12678 52 1PX 0.24354 0.31036 0.08759 -0.00205 -0.20045 53 1PY 0.00242 -0.00134 -0.00444 0.16382 -0.00455 54 1PZ -0.12289 0.32563 0.34814 -0.01113 0.28665 55 22 H 1S -0.17771 -0.26055 -0.10780 0.00273 0.14098 56 23 H 1S -0.12038 0.23803 0.24594 -0.01041 0.24646 16 17 18 19 20 O O O O O Eigenvalues -- -0.56821 -0.55488 -0.53028 -0.50591 -0.49878 1 1 C 1S -0.09815 -0.00301 -0.00308 0.02806 0.03519 2 1PX 0.07030 0.04785 0.01122 0.16449 0.09675 3 1PY 0.05926 -0.05250 -0.29209 0.03190 0.12778 4 1PZ -0.09572 0.07367 -0.25230 -0.25263 -0.12708 5 2 C 1S 0.12217 -0.01385 -0.01846 0.07409 -0.02035 6 1PX 0.06322 0.09048 -0.26826 0.09763 -0.04448 7 1PY -0.05657 -0.03691 0.02075 0.41540 -0.01960 8 1PZ -0.00553 0.05495 0.30514 0.11132 0.08979 9 3 C 1S -0.12247 -0.01164 -0.02025 -0.07459 -0.01309 10 1PX -0.05952 0.08691 -0.27043 -0.11092 -0.03035 11 1PY -0.06184 0.04088 -0.03998 0.41356 -0.02587 12 1PZ -0.00511 0.05416 0.30164 -0.08982 0.10196 13 4 C 1S 0.09884 -0.00507 -0.00040 -0.02500 0.03864 14 1PX -0.07292 0.04662 -0.00249 -0.15224 0.11774 15 1PY 0.04501 0.05083 0.30085 0.01526 -0.12208 16 1PZ 0.09963 0.07319 -0.24102 0.24610 -0.15600 17 5 H 1S -0.14203 0.04063 -0.03567 -0.18887 -0.13280 18 6 H 1S 0.14094 0.03818 -0.03086 0.18018 -0.15113 19 7 C 1S -0.17795 0.06525 0.01810 0.05920 -0.05261 20 1PX -0.20434 0.18430 0.06263 0.00485 -0.03566 21 1PY 0.10925 0.15792 0.06596 -0.03797 -0.33471 22 1PZ 0.21586 -0.20085 0.00851 -0.03068 -0.18058 23 8 H 1S -0.30091 0.08248 -0.01488 0.05048 0.21968 24 9 C 1S 0.17760 0.06662 0.02221 -0.06577 -0.04444 25 1PX 0.20037 0.18666 0.06539 -0.00736 -0.04037 26 1PY 0.11938 -0.14849 -0.06434 0.00163 0.34273 27 1PZ -0.21208 -0.21106 0.00613 0.00895 -0.17271 28 10 H 1S 0.30021 0.08762 -0.01167 -0.02416 0.22600 29 11 H 1S -0.09400 0.00879 -0.03086 0.28601 -0.02401 30 12 H 1S 0.09196 0.00466 -0.02905 -0.28772 0.00525 31 13 C 1S 0.03360 -0.01952 -0.00922 -0.03640 -0.04526 32 1PX 0.02551 0.19414 0.21399 0.07559 0.11287 33 1PY 0.00866 0.04562 -0.24417 0.01964 0.12571 34 1PZ -0.11272 0.24604 -0.21875 -0.21779 -0.09075 35 14 H 1S 0.10281 -0.16389 0.06961 0.13348 0.07920 36 15 H 1S 0.00719 0.18379 0.01742 -0.02073 0.05646 37 16 C 1S -0.03359 -0.01629 -0.00934 0.03361 -0.04843 38 1PX -0.03257 0.20134 0.20698 -0.07097 0.12160 39 1PY 0.00322 -0.05042 0.25737 0.00889 -0.12013 40 1PZ 0.11384 0.24278 -0.20789 0.20923 -0.12136 41 17 H 1S -0.10274 -0.16314 0.06592 -0.12642 0.09457 42 18 H 1S -0.01239 0.18733 0.02052 0.01783 0.05382 43 19 O 1S 0.07650 0.14327 0.04446 -0.04903 -0.10540 44 1PX 0.26987 -0.21715 -0.05161 -0.02876 -0.01303 45 1PY -0.11377 -0.09213 -0.07226 0.13481 0.25227 46 1PZ -0.17587 0.24027 0.04469 -0.01603 -0.01568 47 20 O 1S -0.07724 0.14041 0.04054 0.03446 -0.11373 48 1PX -0.26515 -0.22606 -0.05361 0.02324 -0.01057 49 1PY -0.11879 0.07833 0.06329 0.09807 -0.27444 50 1PZ 0.17066 0.24158 0.05173 0.01946 -0.02461 51 21 C 1S 0.00042 -0.09118 -0.02042 0.00310 0.06255 52 1PX -0.00318 0.25261 -0.06089 0.02349 0.34235 53 1PY 0.32724 0.00402 0.00405 -0.07693 0.00971 54 1PZ 0.00897 0.06097 -0.03744 -0.00922 -0.07449 55 22 H 1S 0.00013 -0.23797 0.04239 -0.01350 -0.20492 56 23 H 1S 0.00292 0.01537 -0.04750 -0.00209 0.00569 21 22 23 24 25 O O O O O Eigenvalues -- -0.49264 -0.48483 -0.46368 -0.46250 -0.44417 1 1 C 1S 0.04021 -0.01555 -0.02892 0.01838 0.03231 2 1PX 0.07010 -0.03376 -0.03213 0.23219 -0.01519 3 1PY 0.26743 -0.00112 0.04068 -0.13153 -0.00374 4 1PZ -0.14456 0.01663 0.07360 0.06545 0.00733 5 2 C 1S -0.00801 -0.00843 -0.01823 0.01356 0.03691 6 1PX -0.02796 -0.03925 0.06688 0.20064 0.00234 7 1PY -0.03807 -0.06008 -0.17263 -0.02280 0.07808 8 1PZ 0.01936 -0.01895 0.01590 0.17266 -0.07848 9 3 C 1S -0.00976 0.00903 0.00648 0.02352 -0.03880 10 1PX -0.03424 0.04337 -0.17608 0.12906 -0.01888 11 1PY 0.04744 -0.06050 -0.15288 -0.08439 0.08019 12 1PZ 0.01780 0.02616 -0.12752 0.12003 0.07302 13 4 C 1S 0.03907 0.01612 0.01156 0.03144 -0.03331 14 1PX 0.07382 0.03941 -0.11779 0.19810 0.00280 15 1PY -0.26056 0.01127 -0.05675 0.13217 -0.01599 16 1PZ -0.14654 -0.01784 -0.09934 0.01287 -0.01331 17 5 H 1S -0.18470 0.01326 0.01663 0.02013 0.02916 18 6 H 1S -0.18030 -0.01157 -0.02758 0.00681 -0.03355 19 7 C 1S 0.03168 0.07053 0.03288 -0.00797 -0.03850 20 1PX 0.02787 -0.11659 -0.02580 -0.26188 -0.11421 21 1PY 0.19314 0.02768 -0.06046 0.16144 0.05353 22 1PZ 0.09422 0.16648 -0.05861 -0.25825 -0.03169 23 8 H 1S -0.11160 -0.08790 0.06259 -0.05011 -0.06121 24 9 C 1S 0.02739 -0.07323 -0.01959 -0.02744 0.04031 25 1PX 0.03156 0.10933 0.18478 -0.18778 0.11528 26 1PY -0.19636 0.03845 0.05346 -0.15762 0.05011 27 1PZ 0.08532 -0.17774 0.20514 -0.16745 0.03280 28 10 H 1S 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1PZ -0.00703 -0.01066 -0.02436 -0.00054 0.03013 55 22 H 1S 0.01242 -0.01453 -0.02909 -0.00057 0.01134 56 23 H 1S 0.03211 -0.00904 -0.01935 -0.00135 -0.02415 51 52 53 54 55 V V V V V Eigenvalues -- 0.22029 0.22670 0.23044 0.23521 0.24064 1 1 C 1S 0.29431 0.03478 -0.26213 -0.25065 -0.31151 2 1PX 0.03176 -0.03457 0.00594 0.07815 0.10819 3 1PY -0.07412 -0.04486 -0.01091 -0.18336 0.28282 4 1PZ -0.12822 0.07810 0.07723 -0.14435 -0.12326 5 2 C 1S -0.30117 -0.16226 0.08230 -0.20885 0.11837 6 1PX 0.04527 -0.03489 -0.09148 0.03499 -0.13012 7 1PY 0.02193 0.23201 0.10181 0.30462 -0.10438 8 1PZ -0.16581 0.08216 0.17033 0.02641 0.17953 9 3 C 1S 0.27942 -0.16570 -0.08528 0.20881 0.13578 10 1PX -0.03804 -0.03120 0.08646 -0.04856 -0.11879 11 1PY -0.00852 -0.24689 0.10087 0.30028 0.01929 12 1PZ 0.17115 0.07673 -0.16339 -0.00536 0.20038 13 4 C 1S -0.30449 0.02215 0.26281 0.23675 -0.32045 14 1PX -0.02300 -0.03266 -0.00916 -0.06861 0.06216 15 1PY -0.08287 0.04939 -0.00763 -0.20000 -0.21739 16 1PZ 0.11463 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0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.420361 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.423948 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.787105 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.872630 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.873617 Mulliken charges: 1 1 C -0.168263 2 C -0.107356 3 C -0.099193 4 C -0.176133 5 H 0.142987 6 H 0.143511 7 C -0.001705 8 H 0.180532 9 C -0.000108 10 H 0.179931 11 H 0.133022 12 H 0.133150 13 C -0.264050 14 H 0.129076 15 H 0.142737 16 C -0.261914 17 H 0.128961 18 H 0.142476 19 O -0.420361 20 O -0.423948 21 C 0.212895 22 H 0.127370 23 H 0.126383 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025276 2 C 0.025793 3 C 0.033829 4 C -0.032622 7 C 0.178827 9 C 0.179823 13 C 0.007763 16 C 0.009523 19 O -0.420361 20 O -0.423948 21 C 0.466649 APT charges: 1 1 C -0.219700 2 C -0.047965 3 C -0.035105 4 C -0.239090 5 H 0.155249 6 H 0.157005 7 C 0.129057 8 H 0.178191 9 C 0.114749 10 H 0.181939 11 H 0.135339 12 H 0.133157 13 C -0.276764 14 H 0.122527 15 H 0.137843 16 C -0.275734 17 H 0.122555 18 H 0.138186 19 O -0.581122 20 O -0.574886 21 C 0.378372 22 H 0.101054 23 H 0.065132 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.064450 2 C 0.085191 3 C 0.100235 4 C -0.082085 7 C 0.307248 9 C 0.296688 13 C -0.016394 16 C -0.014993 19 O -0.581122 20 O -0.574886 21 C 0.544557 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1318 Y= 0.0182 Z= -0.8353 Tot= 1.4068 N-N= 3.821201027440D+02 E-N=-6.879821920512D+02 KE=-3.753822336229D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.167329 -1.025701 2 O -1.087324 -1.118563 3 O -1.057882 -0.868570 4 O -0.965222 -0.963768 5 O -0.954053 -0.975109 6 O -0.948561 -0.986433 7 O -0.870071 -0.802798 8 O -0.802542 -0.745651 9 O -0.790678 -0.810782 10 O -0.764100 -0.794225 11 O -0.659149 -0.634912 12 O -0.633763 -0.604692 13 O -0.622682 -0.606283 14 O -0.600700 -0.640399 15 O -0.583022 -0.549999 16 O -0.568214 -0.542612 17 O -0.554881 -0.510107 18 O -0.530276 -0.500330 19 O -0.505908 -0.530280 20 O -0.498781 -0.478334 21 O -0.492636 -0.498155 22 O -0.484834 -0.337952 23 O -0.463685 -0.424692 24 O -0.462497 -0.465279 25 O -0.444172 -0.399775 26 O -0.430588 -0.450773 27 O -0.423271 -0.446074 28 O -0.389776 -0.388878 29 O -0.311364 -0.372086 30 O -0.299781 -0.295901 31 V 0.016929 -0.301610 32 V 0.023683 -0.281882 33 V 0.061044 -0.190027 34 V 0.083049 -0.150677 35 V 0.087703 -0.258692 36 V 0.112185 -0.134231 37 V 0.143694 -0.214635 38 V 0.148562 -0.228325 39 V 0.163010 -0.124539 40 V 0.170998 -0.193143 41 V 0.172687 -0.221743 42 V 0.183576 -0.199904 43 V 0.184469 -0.270840 44 V 0.188868 -0.271512 45 V 0.191833 -0.245500 46 V 0.203857 -0.223475 47 V 0.208291 -0.240420 48 V 0.208802 -0.252660 49 V 0.212318 -0.252350 50 V 0.217606 -0.270445 51 V 0.220286 -0.265079 52 V 0.226697 -0.262493 53 V 0.230442 -0.257832 54 V 0.235215 -0.242478 55 V 0.240637 -0.243678 56 V 0.241653 -0.215839 Total kinetic energy from orbitals=-3.753822336229D+01 Exact polarizability: 74.725 -0.130 86.583 -3.676 0.429 74.929 Approx polarizability: 50.707 -0.138 82.179 -6.489 0.571 65.656 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 --- -618.1312 -54.5734 -45.7849 -19.9042 -0.0191 0.0143 Low frequencies --- 0.0283 60.7493 151.9309 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 15.3498690 5.8936606 10.6329316 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 -- -618.1308 58.7934 151.7551 Red. masses -- 7.0759 3.7655 3.1392 Frc consts -- 1.5929 0.0077 0.0426 IR Inten -- 0.8950 0.0225 2.4118 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 -0.04 -0.08 0.11 0.02 -0.14 0.01 -0.05 2 6 0.26 -0.09 0.22 -0.12 0.03 0.05 -0.08 0.01 -0.03 3 6 0.27 0.10 0.24 0.11 0.04 -0.05 -0.05 0.01 -0.01 4 6 0.02 0.08 -0.03 0.07 0.11 -0.02 -0.14 0.01 -0.05 5 1 -0.18 0.04 -0.08 -0.15 0.18 0.03 -0.19 0.01 -0.09 6 1 -0.19 -0.05 -0.08 0.14 0.18 -0.02 -0.19 0.01 -0.09 7 6 -0.25 0.09 -0.24 0.05 0.10 -0.07 0.00 -0.01 -0.10 8 1 0.20 -0.10 0.25 0.11 0.21 -0.15 -0.05 -0.01 -0.12 9 6 -0.27 -0.09 -0.25 -0.05 0.10 0.07 0.00 -0.01 -0.11 10 1 0.21 0.11 0.26 -0.11 0.21 0.15 -0.02 -0.01 -0.11 11 1 0.13 0.05 0.07 0.22 0.05 -0.07 -0.04 0.01 -0.04 12 1 0.14 -0.06 0.08 -0.22 0.04 0.07 -0.08 0.01 -0.04 13 6 0.00 0.00 0.01 0.01 -0.09 -0.09 0.01 0.00 0.07 14 1 -0.12 0.00 0.02 -0.10 -0.21 -0.13 0.11 0.03 0.07 15 1 0.07 -0.02 -0.12 0.06 -0.05 -0.25 -0.01 -0.03 0.16 16 6 0.00 0.00 0.01 -0.01 -0.09 0.09 -0.03 0.00 0.03 17 1 -0.11 0.00 0.02 0.11 -0.21 0.12 0.01 0.03 0.02 18 1 0.07 0.02 -0.11 -0.06 -0.06 0.25 -0.05 -0.03 0.06 19 8 -0.02 -0.01 0.01 0.05 -0.05 -0.17 0.06 -0.01 0.01 20 8 -0.01 0.01 0.01 -0.04 -0.05 0.17 0.07 -0.01 0.00 21 6 -0.02 0.00 0.01 0.00 -0.16 0.00 0.23 -0.01 0.21 22 1 -0.03 0.00 0.02 0.00 -0.15 0.00 0.13 -0.01 0.52 23 1 -0.01 0.00 0.01 0.01 -0.30 0.00 0.55 0.00 0.17 4 5 6 A A A Frequencies -- 152.5520 201.3929 205.9077 Red. masses -- 2.6632 3.5049 6.2274 Frc consts -- 0.0365 0.0838 0.1556 IR Inten -- 0.0280 5.6916 0.0169 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.09 0.01 0.14 0.00 0.15 0.02 0.02 0.00 2 6 -0.09 0.07 -0.03 0.01 -0.01 0.10 0.12 0.01 0.06 3 6 0.10 0.07 0.03 -0.05 -0.02 0.05 -0.10 0.01 -0.08 4 6 0.03 0.09 0.01 0.11 0.00 0.12 -0.05 0.02 -0.05 5 1 0.06 0.09 0.04 0.29 0.00 0.24 0.02 0.02 0.01 6 1 0.00 0.09 -0.01 0.22 0.01 0.19 -0.09 0.02 -0.08 7 6 -0.01 -0.09 0.01 0.02 0.01 -0.02 -0.11 -0.13 -0.04 8 1 -0.08 -0.09 -0.03 0.09 0.01 0.01 -0.08 -0.20 0.07 9 6 0.02 -0.09 0.01 0.03 0.01 -0.01 0.09 -0.13 0.04 10 1 0.09 -0.09 0.05 0.06 0.01 0.00 0.05 -0.20 -0.07 11 1 0.10 0.06 -0.02 -0.09 -0.02 0.06 -0.17 0.00 -0.10 12 1 -0.09 0.06 0.02 -0.01 -0.01 0.13 0.20 0.00 0.07 13 6 0.13 0.02 0.11 -0.11 -0.01 -0.03 -0.05 0.07 -0.06 14 1 0.35 0.20 0.16 -0.17 0.00 -0.02 -0.13 -0.04 -0.10 15 1 0.13 -0.21 0.32 -0.08 -0.01 -0.08 -0.09 0.22 -0.13 16 6 -0.13 0.03 -0.12 -0.11 -0.01 -0.04 0.11 0.07 0.08 17 1 -0.38 0.19 -0.16 -0.24 -0.01 -0.03 0.23 -0.03 0.11 18 1 -0.13 -0.20 -0.37 -0.06 -0.01 -0.17 0.12 0.21 0.20 19 8 -0.07 -0.06 -0.04 -0.08 0.02 -0.20 -0.28 0.00 -0.21 20 8 0.06 -0.06 0.03 -0.06 0.00 -0.15 0.27 0.00 0.23 21 6 -0.03 -0.05 -0.03 0.11 0.00 0.07 -0.01 0.06 0.01 22 1 -0.01 0.02 -0.07 0.00 0.01 0.42 -0.01 0.35 0.02 23 1 -0.07 -0.08 -0.02 0.48 -0.02 0.02 -0.01 -0.17 0.01 7 8 9 A A A Frequencies -- 210.1809 237.6300 351.6412 Red. masses -- 2.8244 4.2062 2.8695 Frc consts -- 0.0735 0.1399 0.2090 IR Inten -- 0.3106 11.1130 3.9290 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 0.05 0.02 0.01 -0.08 0.16 0.00 0.05 2 6 0.14 -0.06 0.13 0.07 0.01 -0.07 -0.10 0.02 -0.06 3 6 -0.13 -0.06 -0.14 0.08 -0.01 -0.07 -0.10 -0.02 -0.06 4 6 -0.11 0.01 -0.08 0.03 0.00 -0.08 0.15 0.00 0.05 5 1 0.15 0.03 0.11 -0.02 0.00 -0.11 0.29 0.01 0.14 6 1 -0.22 0.03 -0.17 -0.02 0.01 -0.11 0.27 -0.01 0.13 7 6 0.00 0.09 -0.04 -0.05 0.00 0.09 -0.10 0.01 -0.14 8 1 0.11 0.10 0.02 -0.03 0.02 0.10 -0.13 0.00 -0.15 9 6 -0.01 0.09 0.04 -0.06 0.01 0.09 -0.10 0.00 -0.14 10 1 -0.13 0.10 -0.03 -0.04 0.00 0.10 -0.12 0.00 -0.14 11 1 -0.14 -0.06 -0.21 0.08 -0.01 -0.10 -0.27 -0.06 -0.16 12 1 0.18 -0.08 0.21 0.06 0.01 -0.10 -0.28 0.06 -0.16 13 6 0.05 -0.07 0.07 0.20 -0.01 0.08 0.03 0.00 0.10 14 1 0.33 0.02 0.08 0.37 0.01 0.08 0.24 0.01 0.09 15 1 -0.03 -0.16 0.36 0.14 -0.02 0.25 -0.04 -0.02 0.31 16 6 -0.02 -0.06 -0.06 0.19 0.00 0.07 0.03 0.00 0.09 17 1 -0.30 0.02 -0.07 0.32 0.01 0.05 0.24 -0.01 0.09 18 1 0.05 -0.14 -0.35 0.14 -0.02 0.20 -0.04 0.01 0.31 19 8 0.05 0.03 -0.03 -0.18 0.01 -0.08 0.02 -0.01 0.04 20 8 -0.03 0.03 0.08 -0.21 -0.01 -0.10 0.02 0.01 0.04 21 6 -0.01 -0.02 -0.01 -0.04 -0.01 0.12 -0.02 0.00 -0.02 22 1 0.00 -0.04 -0.05 -0.14 -0.03 0.42 0.01 0.00 -0.09 23 1 -0.06 -0.07 0.00 0.27 0.01 0.08 -0.09 0.00 -0.01 10 11 12 A A A Frequencies -- 460.0852 522.4712 535.8562 Red. masses -- 2.1769 5.7435 5.1290 Frc consts -- 0.2715 0.9238 0.8677 IR Inten -- 0.2992 0.4291 2.2581 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.03 0.09 0.10 0.17 -0.17 -0.09 -0.09 0.03 2 6 -0.09 0.02 -0.05 0.07 0.06 -0.14 -0.02 -0.05 0.04 3 6 0.09 0.02 0.05 -0.08 0.06 0.14 0.01 -0.02 -0.05 4 6 -0.17 -0.03 -0.09 -0.11 0.16 0.17 0.11 -0.08 -0.05 5 1 0.53 -0.08 0.28 0.10 0.04 -0.24 -0.20 -0.02 0.00 6 1 -0.54 -0.08 -0.29 -0.10 0.02 0.24 0.22 -0.03 0.00 7 6 0.05 0.00 0.04 0.11 -0.01 0.12 0.25 0.01 0.29 8 1 -0.02 0.03 -0.03 0.10 -0.03 0.12 0.31 -0.05 0.36 9 6 -0.04 0.00 -0.04 -0.11 -0.01 -0.12 -0.24 0.01 -0.28 10 1 0.03 0.03 0.03 -0.08 -0.03 -0.11 -0.28 -0.04 -0.33 11 1 0.10 0.02 0.05 0.02 0.04 -0.06 -0.15 -0.05 -0.04 12 1 -0.11 0.02 -0.05 -0.04 0.04 0.05 0.12 -0.07 0.03 13 6 0.02 0.00 -0.02 -0.17 -0.22 0.13 0.04 0.07 -0.01 14 1 -0.13 -0.03 -0.03 -0.26 -0.17 0.15 0.16 0.09 -0.01 15 1 0.08 0.01 -0.19 -0.17 -0.18 0.11 0.02 0.02 0.09 16 6 -0.02 0.00 0.02 0.17 -0.21 -0.13 -0.06 0.06 0.03 17 1 0.13 -0.03 0.02 0.28 -0.17 -0.15 -0.15 0.09 0.02 18 1 -0.08 -0.01 0.19 0.17 -0.16 -0.10 -0.04 0.04 -0.05 19 8 -0.01 0.01 -0.01 -0.03 0.02 -0.04 -0.03 0.04 -0.09 20 8 0.01 0.01 0.01 0.03 0.02 0.04 0.03 0.04 0.09 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 22 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 564.0223 694.0996 767.4353 Red. masses -- 5.8179 6.7156 1.1758 Frc consts -- 1.0905 1.9063 0.4080 IR Inten -- 5.1497 0.6971 76.3647 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.02 0.19 0.00 0.00 0.00 0.04 0.00 0.00 2 6 0.03 0.35 0.02 0.00 -0.01 0.00 -0.01 -0.02 -0.01 3 6 0.04 -0.35 0.01 0.00 0.01 0.00 -0.01 0.02 -0.01 4 6 -0.10 -0.03 0.19 0.00 0.00 0.00 0.04 0.00 0.00 5 1 -0.14 -0.19 0.02 0.03 0.00 0.02 -0.23 0.05 -0.12 6 1 -0.11 0.18 0.04 0.03 0.00 0.02 -0.22 -0.05 -0.12 7 6 -0.04 0.00 -0.06 0.15 0.03 -0.13 0.01 0.00 0.01 8 1 -0.08 -0.01 -0.07 -0.15 -0.34 0.11 -0.06 0.03 -0.07 9 6 -0.07 0.01 -0.09 0.15 -0.02 -0.13 0.01 0.00 0.00 10 1 -0.12 0.01 -0.11 -0.16 0.33 0.11 -0.05 -0.03 -0.06 11 1 0.02 -0.34 -0.04 0.04 0.02 0.05 -0.24 -0.04 -0.16 12 1 0.02 0.34 -0.03 0.05 -0.02 0.05 -0.27 0.05 -0.18 13 6 0.15 -0.03 -0.12 -0.01 0.00 0.00 0.03 0.01 0.06 14 1 -0.06 0.05 -0.07 0.00 0.00 0.00 -0.32 -0.23 -0.03 15 1 0.12 0.12 -0.22 0.00 -0.01 0.00 0.07 0.23 -0.31 16 6 0.15 0.04 -0.12 -0.01 0.00 0.00 0.04 -0.01 0.06 17 1 -0.07 -0.04 -0.08 0.00 0.00 0.00 -0.34 0.22 -0.01 18 1 0.12 -0.12 -0.24 0.00 0.01 0.00 0.08 -0.22 -0.33 19 8 -0.01 0.00 0.00 0.00 0.36 0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.02 0.00 -0.36 0.00 0.00 0.00 0.00 21 6 -0.01 0.00 0.01 -0.22 0.00 0.18 0.00 0.00 0.00 22 1 -0.01 0.00 0.00 -0.23 0.00 0.14 -0.01 0.00 0.01 23 1 -0.02 0.00 0.01 -0.40 -0.01 0.21 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 784.1027 791.7858 821.2722 Red. masses -- 5.8597 1.1707 2.3054 Frc consts -- 2.1226 0.4324 0.9161 IR Inten -- 2.1460 7.5434 8.7700 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.05 -0.04 0.02 -0.03 -0.02 -0.07 0.12 2 6 0.04 0.06 0.02 0.00 -0.02 -0.01 0.03 0.12 0.03 3 6 -0.03 0.06 -0.02 0.00 0.01 0.00 -0.03 0.12 -0.02 4 6 0.00 -0.04 -0.05 -0.04 -0.01 -0.02 0.01 -0.07 -0.13 5 1 -0.08 -0.04 -0.01 0.39 -0.04 0.20 -0.17 -0.05 0.03 6 1 0.09 -0.04 0.01 0.38 0.05 0.21 0.24 -0.03 0.01 7 6 -0.14 0.26 0.16 -0.01 -0.02 -0.02 0.07 -0.07 -0.03 8 1 -0.17 0.27 0.14 -0.18 0.04 -0.18 -0.21 0.06 -0.32 9 6 0.13 0.26 -0.16 -0.01 0.02 -0.03 -0.07 -0.06 0.02 10 1 0.17 0.27 -0.13 -0.17 -0.04 -0.18 0.15 0.04 0.26 11 1 0.26 0.12 0.23 0.29 0.08 0.17 0.31 0.19 0.27 12 1 -0.26 0.12 -0.22 0.33 -0.09 0.19 -0.26 0.18 -0.23 13 6 -0.05 -0.02 -0.01 0.04 -0.01 0.04 -0.09 -0.04 0.00 14 1 0.08 -0.02 -0.01 -0.17 -0.15 -0.01 0.12 -0.05 0.00 15 1 -0.08 -0.04 0.12 0.05 0.15 -0.17 -0.15 -0.07 0.23 16 6 0.05 -0.02 0.00 0.03 0.01 0.04 0.09 -0.04 -0.01 17 1 -0.05 -0.05 0.01 -0.16 0.15 -0.01 -0.11 -0.06 0.01 18 1 0.08 -0.01 -0.09 0.03 -0.14 -0.15 0.15 -0.05 -0.23 19 8 -0.17 -0.15 0.10 -0.01 -0.01 0.00 0.01 0.02 -0.01 20 8 0.17 -0.15 -0.10 -0.01 0.00 0.00 -0.01 0.02 0.01 21 6 0.00 -0.18 0.00 0.00 0.00 0.00 0.00 0.03 0.00 22 1 0.00 0.16 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 23 1 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 861.7858 875.8048 921.1321 Red. masses -- 1.2481 1.1217 1.7510 Frc consts -- 0.5461 0.5069 0.8754 IR Inten -- 18.1131 28.5001 2.2364 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.02 -0.03 0.00 -0.03 -0.11 -0.05 0.04 2 6 -0.02 0.06 -0.01 -0.02 0.00 -0.01 -0.02 0.10 -0.02 3 6 0.00 0.05 0.00 -0.03 -0.03 -0.02 0.00 0.09 0.01 4 6 0.00 -0.02 -0.04 -0.04 0.02 -0.02 0.12 -0.04 -0.04 5 1 0.09 -0.05 0.06 0.25 -0.03 0.12 0.19 -0.08 0.18 6 1 0.08 -0.03 0.02 0.27 0.06 0.14 -0.23 -0.08 -0.22 7 6 -0.06 0.00 -0.03 0.01 0.02 0.01 -0.01 0.02 -0.01 8 1 0.50 -0.26 0.58 0.25 -0.09 0.27 -0.04 0.00 -0.01 9 6 0.06 -0.01 0.03 -0.02 -0.02 0.00 0.01 0.01 0.01 10 1 -0.28 -0.16 -0.33 0.47 0.21 0.53 0.09 0.03 0.07 11 1 0.12 0.07 0.08 -0.15 -0.06 -0.14 -0.47 -0.02 -0.26 12 1 -0.17 0.09 -0.13 -0.10 0.02 -0.10 0.51 -0.02 0.28 13 6 -0.01 -0.02 0.02 0.02 0.00 0.00 -0.02 -0.04 0.07 14 1 -0.04 -0.04 0.01 -0.03 -0.08 -0.03 -0.18 -0.10 0.05 15 1 -0.01 -0.01 0.00 -0.02 0.12 -0.05 0.03 -0.05 -0.09 16 6 0.02 -0.01 -0.01 0.01 0.01 0.01 0.02 -0.03 -0.07 17 1 0.00 0.02 -0.02 -0.06 0.09 -0.02 0.17 -0.06 -0.06 18 1 0.00 -0.08 -0.04 -0.01 -0.09 -0.06 -0.04 -0.08 0.08 19 8 0.03 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.01 20 8 -0.02 0.01 0.02 0.02 0.00 0.00 0.01 0.00 -0.01 21 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 22 1 0.00 -0.06 -0.01 0.01 0.02 -0.01 0.00 0.00 0.00 23 1 0.00 -0.04 0.00 0.01 0.01 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 948.4953 957.8628 972.3540 Red. masses -- 1.4645 1.5033 2.0744 Frc consts -- 0.7762 0.8126 1.1556 IR Inten -- 1.5151 0.3338 55.1963 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 0.00 -0.10 0.02 -0.06 0.00 0.00 -0.01 2 6 -0.04 0.06 -0.05 0.00 -0.03 0.00 0.00 0.00 0.00 3 6 -0.04 -0.06 -0.05 0.00 -0.04 -0.01 0.00 0.00 0.00 4 6 0.06 -0.01 -0.01 0.11 0.02 0.06 0.00 0.00 0.01 5 1 -0.30 0.02 -0.23 0.49 0.00 0.28 0.03 0.00 0.00 6 1 -0.21 -0.01 -0.17 -0.51 -0.01 -0.29 -0.03 -0.01 0.00 7 6 -0.01 -0.01 -0.02 0.01 -0.01 0.00 -0.04 -0.01 0.02 8 1 0.11 -0.15 0.20 0.03 0.01 -0.01 -0.40 -0.32 0.13 9 6 -0.01 0.00 -0.02 -0.01 -0.01 0.00 0.04 -0.01 -0.02 10 1 0.11 0.15 0.22 -0.02 0.03 0.03 0.40 -0.30 -0.13 11 1 0.46 0.05 0.23 0.22 0.02 0.15 0.03 0.01 0.04 12 1 0.43 -0.05 0.21 -0.16 0.01 -0.13 -0.02 0.01 -0.03 13 6 -0.04 -0.06 0.05 -0.06 0.00 -0.04 -0.01 0.00 -0.02 14 1 -0.04 -0.16 -0.01 0.16 0.04 -0.03 0.05 -0.01 -0.02 15 1 -0.08 0.08 0.03 -0.14 0.03 0.20 -0.02 0.01 0.03 16 6 -0.04 0.06 0.05 0.05 0.01 0.05 0.01 0.00 0.02 17 1 -0.06 0.17 0.00 -0.17 0.06 0.03 -0.05 -0.01 0.02 18 1 -0.08 -0.08 0.03 0.13 0.04 -0.19 0.02 0.01 -0.03 19 8 -0.01 -0.01 0.01 0.00 -0.01 0.00 -0.01 0.13 0.00 20 8 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.13 0.01 21 6 0.02 0.00 -0.01 0.00 0.02 0.00 0.00 -0.22 -0.01 22 1 0.02 0.01 -0.01 0.00 0.02 0.00 0.00 -0.59 -0.01 23 1 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 -0.02 0.00 25 26 27 A A A Frequencies -- 991.8039 995.7911 1010.0466 Red. masses -- 1.4826 2.4965 1.7170 Frc consts -- 0.8592 1.4585 1.0321 IR Inten -- 1.1014 4.4177 1.0732 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.02 0.04 -0.04 0.01 0.03 2 6 -0.01 0.00 0.00 -0.11 -0.07 0.01 0.03 -0.07 0.06 3 6 -0.01 0.00 0.00 -0.11 0.07 0.02 -0.04 -0.06 -0.06 4 6 0.00 0.00 0.00 0.01 -0.02 0.05 0.04 0.01 -0.03 5 1 0.00 0.00 0.00 -0.19 0.13 0.01 -0.01 0.19 0.16 6 1 -0.01 0.00 0.00 -0.18 -0.16 0.03 -0.01 0.17 -0.16 7 6 0.01 0.00 -0.01 0.00 -0.01 -0.03 0.02 -0.01 -0.01 8 1 -0.02 -0.04 0.02 0.07 -0.13 0.14 -0.03 -0.01 -0.02 9 6 0.01 0.00 -0.01 -0.01 0.01 -0.03 -0.02 -0.01 0.00 10 1 -0.02 0.05 0.02 0.07 0.14 0.15 0.02 0.03 0.05 11 1 -0.01 0.01 0.02 -0.03 0.13 0.46 0.33 0.03 0.15 12 1 0.00 -0.01 0.02 0.01 -0.15 0.47 -0.32 0.01 -0.09 13 6 0.01 0.01 0.00 0.11 0.16 -0.09 0.02 0.02 0.14 14 1 0.00 0.01 0.00 0.12 0.12 -0.08 -0.42 0.12 0.17 15 1 0.00 0.01 0.00 0.02 0.24 -0.03 0.08 0.14 -0.20 16 6 0.01 -0.01 0.00 0.12 -0.16 -0.07 -0.01 0.01 -0.14 17 1 0.00 -0.01 0.00 0.04 -0.12 -0.06 0.42 0.12 -0.17 18 1 0.00 -0.01 0.00 0.05 -0.26 -0.09 -0.07 0.11 0.19 19 8 0.03 0.00 0.04 -0.02 -0.02 0.01 -0.01 0.01 0.01 20 8 0.03 0.00 0.04 -0.02 0.01 0.01 0.01 0.01 0.00 21 6 -0.12 0.00 -0.14 0.03 0.00 0.00 0.00 -0.02 0.00 22 1 -0.32 0.00 0.63 0.04 0.01 -0.06 0.00 -0.05 0.00 23 1 0.64 0.00 -0.18 -0.05 0.00 0.01 0.00 0.05 0.00 28 29 30 A A A Frequencies -- 1032.7779 1044.0748 1046.9991 Red. masses -- 1.1410 1.8087 2.2699 Frc consts -- 0.7170 1.1617 1.4660 IR Inten -- 6.8187 29.3208 16.3428 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.00 0.01 0.02 0.00 0.05 2 6 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.12 -0.07 -0.02 3 6 0.01 0.00 0.00 -0.02 -0.01 -0.01 0.12 -0.07 0.02 4 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.03 0.01 -0.05 5 1 -0.01 0.01 0.00 -0.04 0.02 -0.01 -0.17 0.26 0.11 6 1 0.01 0.01 0.00 -0.03 0.00 -0.02 0.17 0.27 -0.10 7 6 0.02 0.01 -0.04 0.00 0.03 -0.01 0.05 0.02 -0.07 8 1 0.15 0.09 -0.03 0.41 0.42 -0.20 0.14 -0.03 0.07 9 6 -0.03 0.00 0.04 0.01 -0.03 -0.02 -0.05 0.01 0.08 10 1 -0.17 0.08 0.03 0.45 -0.42 -0.21 -0.16 -0.07 -0.10 11 1 -0.03 -0.01 -0.03 0.09 0.02 0.07 -0.13 -0.11 -0.19 12 1 0.03 -0.01 0.03 0.07 -0.02 0.06 0.13 -0.12 0.18 13 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.12 0.01 0.01 14 1 0.02 0.02 0.00 0.01 -0.03 -0.02 -0.01 0.25 0.10 15 1 -0.02 0.00 0.03 -0.04 0.09 0.01 -0.19 0.09 0.24 16 6 0.01 0.00 0.01 0.01 0.00 -0.01 0.12 0.02 -0.01 17 1 -0.02 0.02 0.00 0.02 0.05 -0.03 0.00 0.25 -0.09 18 1 0.02 0.00 -0.03 -0.03 -0.07 0.00 0.19 0.11 -0.24 19 8 -0.05 -0.02 0.00 0.06 -0.05 -0.04 -0.04 0.03 0.05 20 8 0.05 -0.02 0.00 0.05 0.05 -0.03 0.05 0.02 -0.05 21 6 0.00 0.01 0.00 -0.18 0.00 0.14 0.00 -0.09 0.00 22 1 0.00 -0.56 0.00 -0.16 -0.03 0.15 0.00 0.31 0.00 23 1 0.00 0.77 0.01 -0.14 0.01 0.11 0.00 -0.18 0.00 31 32 33 A A A Frequencies -- 1058.0584 1095.2236 1107.7832 Red. masses -- 3.4514 2.5203 2.1876 Frc consts -- 2.2765 1.7812 1.5817 IR Inten -- 0.4033 13.2180 15.4140 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.05 -0.01 -0.07 0.05 0.02 0.09 -0.08 2 6 0.08 0.05 0.01 -0.03 -0.04 0.01 0.02 0.09 -0.01 3 6 -0.09 0.05 -0.01 -0.03 0.04 0.01 0.02 -0.08 -0.01 4 6 0.02 0.00 0.05 -0.01 0.06 0.05 0.03 -0.09 -0.09 5 1 0.14 -0.23 -0.11 -0.07 -0.03 0.03 0.08 0.06 -0.06 6 1 -0.14 -0.24 0.10 -0.07 0.03 0.03 0.08 -0.06 -0.06 7 6 0.16 0.01 -0.14 -0.12 0.02 0.10 -0.09 0.01 0.06 8 1 0.29 0.00 0.02 0.07 0.31 -0.10 0.13 0.21 -0.03 9 6 -0.16 0.00 0.14 -0.12 -0.02 0.09 -0.08 -0.01 0.05 10 1 -0.23 -0.09 -0.07 0.09 -0.31 -0.10 0.15 -0.21 -0.03 11 1 0.11 0.08 0.11 0.18 0.05 -0.16 -0.18 -0.07 0.40 12 1 -0.10 0.07 -0.09 0.17 -0.04 -0.17 -0.19 0.05 0.39 13 6 0.10 -0.01 -0.02 0.03 -0.02 -0.05 -0.02 0.06 0.05 14 1 0.04 -0.18 -0.08 0.18 -0.24 -0.14 -0.22 0.26 0.15 15 1 0.14 -0.09 -0.15 -0.16 0.29 0.11 0.08 -0.13 -0.04 16 6 -0.09 -0.01 0.02 0.02 0.02 -0.05 -0.02 -0.06 0.05 17 1 -0.03 -0.17 0.07 0.18 0.25 -0.14 -0.21 -0.28 0.14 18 1 -0.15 -0.12 0.15 -0.15 -0.30 0.11 0.07 0.13 -0.03 19 8 -0.10 0.04 0.09 0.05 0.13 -0.02 0.04 0.08 -0.02 20 8 0.11 0.05 -0.10 0.05 -0.13 -0.02 0.04 -0.08 -0.02 21 6 -0.01 -0.17 0.01 0.09 0.01 -0.08 0.04 0.00 -0.04 22 1 -0.01 0.47 0.02 0.08 -0.01 -0.09 0.04 -0.01 -0.05 23 1 -0.01 -0.06 0.01 0.17 0.00 -0.08 0.11 0.00 -0.04 34 35 36 A A A Frequencies -- 1139.2967 1143.1101 1166.6419 Red. masses -- 1.2785 1.1115 2.5819 Frc consts -- 0.9778 0.8558 2.0705 IR Inten -- 0.7448 1.7909 162.1552 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.03 0.00 0.01 0.00 0.00 -0.02 0.01 2 6 0.06 0.04 0.02 0.02 0.00 0.01 -0.01 -0.01 -0.01 3 6 0.06 -0.04 0.02 -0.02 0.00 -0.01 -0.01 0.01 -0.01 4 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 0.02 0.01 5 1 0.06 -0.05 -0.06 0.00 0.01 0.00 0.01 -0.14 -0.07 6 1 0.06 0.06 -0.06 0.00 0.01 0.00 0.00 0.14 -0.07 7 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.09 -0.01 0.07 8 1 -0.11 -0.05 -0.02 -0.01 0.01 -0.02 -0.46 -0.38 0.23 9 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.09 0.01 0.07 10 1 -0.12 0.05 -0.03 0.01 0.01 0.02 -0.44 0.35 0.23 11 1 -0.23 -0.06 0.20 -0.04 0.00 0.07 0.06 0.02 -0.05 12 1 -0.23 0.05 0.20 0.04 0.01 -0.07 0.06 -0.01 -0.04 13 6 -0.04 0.03 0.00 -0.03 0.00 -0.05 0.01 0.03 0.00 14 1 0.17 -0.30 -0.14 -0.10 0.41 0.12 -0.07 0.08 0.03 15 1 -0.25 0.36 0.22 0.18 -0.49 -0.11 0.01 -0.01 0.02 16 6 -0.04 -0.03 -0.01 0.03 0.00 0.05 0.01 -0.03 0.00 17 1 0.16 0.30 -0.13 0.08 0.42 -0.11 -0.07 -0.08 0.03 18 1 -0.22 -0.35 0.20 -0.18 -0.51 0.11 0.01 0.01 0.03 19 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.14 -0.03 -0.11 20 8 0.00 0.02 0.00 0.00 0.00 0.00 0.14 0.04 -0.10 21 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.12 0.00 0.10 22 1 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 -0.07 23 1 -0.02 0.00 0.01 0.00 -0.01 0.00 0.07 0.00 0.04 37 38 39 A A A Frequencies -- 1172.7016 1190.7325 1195.4130 Red. masses -- 1.2347 1.3351 1.0277 Frc consts -- 1.0005 1.1153 0.8653 IR Inten -- 9.4410 3.5913 0.1957 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.03 0.00 0.00 0.00 -0.01 -0.01 0.00 2 6 -0.01 0.02 0.03 0.00 0.00 0.00 -0.01 0.01 0.02 3 6 -0.01 -0.02 0.03 0.00 0.00 0.00 0.01 0.01 -0.02 4 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.01 -0.01 0.00 5 1 -0.10 0.61 0.30 0.00 0.00 0.00 0.06 -0.32 -0.16 6 1 -0.08 -0.62 0.28 0.00 0.00 0.01 -0.05 -0.33 0.16 7 6 -0.01 0.00 0.01 -0.06 -0.06 0.04 0.00 0.00 0.00 8 1 -0.07 -0.05 0.02 0.37 0.40 -0.20 -0.01 0.02 -0.02 9 6 -0.01 0.00 0.01 0.06 -0.06 -0.04 0.01 0.00 0.00 10 1 -0.07 0.05 0.02 -0.38 0.39 0.21 0.01 0.01 0.02 11 1 -0.02 -0.03 -0.02 -0.02 0.00 0.03 0.31 0.01 -0.49 12 1 -0.02 0.03 -0.02 0.02 0.00 -0.03 -0.30 -0.01 0.47 13 6 0.02 -0.07 -0.02 0.00 0.00 0.00 -0.02 0.01 0.00 14 1 0.03 -0.05 -0.02 0.00 -0.03 -0.01 -0.04 0.18 0.06 15 1 -0.02 0.01 0.02 0.00 0.00 0.01 -0.04 0.08 0.01 16 6 0.01 0.07 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 17 1 0.03 0.05 -0.02 0.00 -0.03 0.01 0.01 0.16 -0.05 18 1 -0.02 0.00 0.02 0.00 0.00 -0.01 0.02 0.05 0.01 19 8 0.02 -0.01 -0.01 -0.03 0.05 0.03 0.00 0.00 0.00 20 8 0.02 0.01 -0.01 0.03 0.05 -0.03 0.00 0.00 0.00 21 6 -0.02 0.00 0.01 0.00 -0.04 0.00 0.00 0.00 0.00 22 1 -0.01 0.00 0.00 0.00 -0.35 -0.01 0.00 -0.02 0.00 23 1 0.00 0.00 0.01 0.00 -0.41 -0.01 0.00 -0.02 0.00 40 41 42 A A A Frequencies -- 1206.4510 1268.1999 1278.0188 Red. masses -- 1.0813 1.1119 1.2222 Frc consts -- 0.9273 1.0537 1.1761 IR Inten -- 1.1353 16.1957 17.1417 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 0.01 2 6 0.01 0.02 0.01 0.00 -0.01 0.00 0.01 0.02 -0.01 3 6 0.01 -0.02 0.01 0.00 -0.01 0.00 0.01 -0.02 -0.01 4 6 0.01 0.02 -0.02 0.00 0.00 0.00 -0.01 0.01 0.01 5 1 0.00 0.07 0.03 0.00 0.00 0.00 -0.02 0.08 0.06 6 1 0.01 -0.05 0.01 0.00 0.00 0.00 -0.01 -0.08 0.06 7 6 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.01 -0.02 -0.01 -0.01 0.00 0.02 0.01 0.00 9 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 -0.01 -0.02 0.01 -0.01 0.00 0.02 -0.01 0.00 11 1 0.15 -0.01 -0.22 0.04 -0.01 -0.05 0.10 -0.01 -0.10 12 1 0.17 0.03 -0.25 -0.03 -0.01 0.05 0.10 0.01 -0.10 13 6 0.00 0.03 0.00 0.04 0.04 -0.04 0.02 0.09 -0.01 14 1 -0.24 0.35 0.14 -0.45 -0.18 -0.07 -0.35 -0.32 -0.13 15 1 -0.20 0.35 0.20 -0.07 -0.20 0.43 0.00 -0.32 0.36 16 6 0.00 -0.03 0.00 -0.04 0.04 0.04 0.02 -0.09 -0.02 17 1 -0.23 -0.38 0.14 0.47 -0.18 0.06 -0.34 0.31 -0.11 18 1 -0.19 -0.36 0.19 0.07 -0.20 -0.46 0.00 0.29 0.35 19 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 22 1 0.00 0.00 0.02 0.00 0.00 0.00 -0.02 0.00 0.09 23 1 -0.02 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.01 43 44 45 A A A Frequencies -- 1286.8693 1288.1123 1302.4202 Red. masses -- 1.2621 1.6123 1.5712 Frc consts -- 1.2315 1.5762 1.5703 IR Inten -- 4.5312 27.6298 13.0350 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 2 6 0.01 0.02 -0.01 0.02 0.04 -0.02 -0.01 0.00 0.01 3 6 0.01 -0.02 -0.01 0.03 -0.04 -0.02 0.01 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 5 1 -0.01 0.07 0.05 -0.03 0.16 0.10 0.01 -0.08 -0.05 6 1 0.00 -0.08 0.05 -0.02 -0.17 0.09 -0.01 -0.08 0.04 7 6 -0.02 0.00 0.01 0.01 0.00 -0.01 -0.06 -0.05 0.05 8 1 -0.02 -0.01 0.02 0.03 0.02 -0.01 0.12 0.15 -0.08 9 6 -0.02 0.00 0.01 0.01 0.00 -0.01 0.06 -0.05 -0.05 10 1 -0.02 0.01 0.02 0.03 -0.02 -0.01 -0.12 0.15 0.09 11 1 0.09 -0.01 -0.10 0.19 -0.02 -0.21 -0.03 0.00 0.06 12 1 0.10 0.02 -0.11 0.19 0.03 -0.22 0.03 0.00 -0.06 13 6 -0.04 0.06 0.03 -0.07 0.13 0.05 0.00 0.00 0.00 14 1 0.22 0.01 -0.01 0.27 -0.05 -0.04 -0.03 0.02 0.01 15 1 0.06 0.04 -0.19 0.08 0.00 -0.22 -0.02 0.02 0.02 16 6 -0.04 -0.07 0.03 -0.06 -0.13 0.04 0.00 0.00 0.00 17 1 0.21 -0.01 -0.01 0.26 0.06 -0.04 0.03 0.02 -0.01 18 1 0.05 -0.04 -0.19 0.07 0.00 -0.21 0.02 0.02 -0.02 19 8 0.02 0.00 -0.01 -0.01 0.00 0.01 0.05 0.04 -0.03 20 8 0.02 0.00 -0.01 -0.01 0.00 0.01 -0.05 0.04 0.03 21 6 0.06 0.00 -0.05 -0.05 0.00 0.04 0.00 -0.14 0.00 22 1 -0.16 -0.01 0.58 0.12 0.01 -0.45 0.00 0.66 0.01 23 1 -0.61 0.00 0.04 0.48 0.00 -0.04 0.00 0.63 0.01 46 47 48 A A A Frequencies -- 1306.7083 1347.0593 1408.1901 Red. masses -- 1.3241 1.8403 3.2582 Frc consts -- 1.3321 1.9675 3.8067 IR Inten -- 0.4889 17.6439 4.4930 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.03 0.00 0.03 0.01 0.01 0.27 -0.02 2 6 -0.05 -0.02 0.06 -0.05 -0.05 0.04 -0.06 -0.04 0.13 3 6 0.05 -0.02 -0.07 0.05 -0.05 -0.05 -0.06 0.04 0.13 4 6 0.01 0.06 -0.03 0.00 0.03 -0.01 0.02 -0.27 -0.03 5 1 0.08 -0.42 -0.24 0.03 -0.19 -0.11 0.08 -0.21 -0.26 6 1 -0.06 -0.43 0.23 -0.02 -0.20 0.11 0.07 0.21 -0.25 7 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.02 -0.07 -0.01 8 1 -0.03 -0.03 0.01 -0.01 -0.01 0.00 0.09 -0.03 0.01 9 6 -0.01 0.01 0.01 0.00 0.00 0.00 -0.03 0.07 -0.01 10 1 0.03 -0.03 -0.02 0.01 -0.01 -0.01 0.09 0.03 0.02 11 1 -0.22 -0.02 0.33 0.02 -0.03 0.01 0.22 -0.01 -0.46 12 1 0.22 0.00 -0.33 -0.03 -0.03 0.00 0.23 0.03 -0.46 13 6 0.00 -0.03 0.01 -0.11 0.10 0.09 0.02 0.00 -0.03 14 1 -0.13 0.14 0.07 0.15 -0.42 -0.15 0.08 -0.08 -0.05 15 1 -0.09 0.14 0.08 0.18 -0.37 -0.11 0.01 -0.02 -0.01 16 6 0.00 -0.03 -0.01 0.10 0.11 -0.09 0.02 0.00 -0.03 17 1 0.12 0.15 -0.07 -0.14 -0.43 0.14 0.08 0.08 -0.05 18 1 0.08 0.15 -0.08 -0.17 -0.39 0.10 0.01 0.02 -0.01 19 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 20 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 21 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.09 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 23 1 0.00 -0.09 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1487.9048 1607.2029 1665.3974 Red. masses -- 5.6551 8.5339 8.4998 Frc consts -- 7.3763 12.9879 13.8898 IR Inten -- 17.4575 13.3630 4.3870 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 -0.12 -0.08 0.25 0.21 -0.14 0.20 0.35 2 6 -0.15 0.08 0.15 0.14 -0.13 -0.24 0.18 -0.16 -0.36 3 6 -0.15 -0.09 0.15 0.15 0.16 -0.27 -0.16 -0.16 0.32 4 6 0.05 0.04 -0.13 -0.08 -0.28 0.23 0.13 0.19 -0.32 5 1 0.10 -0.11 -0.14 -0.10 0.07 0.11 -0.04 -0.29 -0.02 6 1 0.10 0.10 -0.13 -0.10 -0.05 0.11 0.04 -0.30 0.02 7 6 0.06 0.36 0.03 -0.01 0.33 -0.01 -0.01 0.01 -0.01 8 1 -0.36 0.13 0.04 -0.12 0.11 0.20 0.03 0.00 0.03 9 6 0.07 -0.36 0.02 -0.01 -0.33 -0.02 0.01 0.00 0.00 10 1 -0.37 -0.14 0.03 -0.11 -0.11 0.20 -0.04 -0.01 -0.02 11 1 0.17 -0.06 -0.03 -0.01 0.13 -0.01 0.08 -0.15 -0.05 12 1 0.15 0.06 -0.04 0.00 -0.12 -0.02 -0.08 -0.17 0.04 13 6 0.03 0.01 -0.02 -0.03 -0.02 0.02 0.03 0.01 -0.04 14 1 0.12 -0.12 -0.05 -0.15 0.12 0.04 0.14 -0.08 -0.03 15 1 0.10 -0.13 -0.11 -0.06 0.10 0.08 0.02 -0.05 -0.05 16 6 0.03 -0.01 -0.02 -0.02 0.01 0.02 -0.04 0.01 0.04 17 1 0.11 0.11 -0.04 -0.13 -0.11 0.04 -0.15 -0.10 0.03 18 1 0.09 0.14 -0.10 -0.06 -0.10 0.07 -0.03 -0.06 0.06 19 8 -0.02 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 -0.02 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 6 0.03 0.00 -0.02 0.02 0.00 -0.01 0.00 0.00 0.00 22 1 0.03 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2652.1952 2660.8379 2674.5918 Red. masses -- 1.0783 1.0955 1.0892 Frc consts -- 4.4688 4.5700 4.5906 IR Inten -- 1.6911 26.0270 71.2604 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 12 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 13 6 0.03 0.00 0.04 0.00 0.00 0.00 -0.04 0.00 -0.05 14 1 -0.01 0.17 -0.42 0.00 0.00 0.00 0.01 -0.18 0.42 15 1 -0.47 -0.18 -0.16 0.00 0.00 0.00 0.48 0.19 0.17 16 6 -0.04 0.00 -0.04 0.00 0.00 0.00 -0.04 0.00 -0.05 17 1 0.01 0.16 0.43 0.00 0.00 0.00 0.01 0.16 0.42 18 1 0.48 -0.18 0.15 0.00 0.00 0.00 0.48 -0.18 0.15 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.05 0.00 0.07 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.63 0.00 -0.17 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.06 0.01 -0.75 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2698.8733 2736.4356 2738.0984 Red. masses -- 1.0401 1.0554 1.0483 Frc consts -- 4.4635 4.6562 4.6304 IR Inten -- 25.8889 2.4480 39.7132 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 0.01 0.02 0.00 0.01 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.01 -0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.01 0.02 0.03 -0.04 -0.01 -0.01 0.02 6 1 0.00 0.00 0.01 -0.03 0.03 0.04 0.02 -0.02 -0.03 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.01 -0.01 -0.02 0.03 0.03 0.01 -0.02 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.02 -0.02 0.02 0.04 -0.03 -0.01 -0.03 0.02 11 1 0.00 0.00 0.00 0.04 -0.25 0.03 -0.05 0.30 -0.03 12 1 0.00 0.00 0.00 -0.03 -0.20 -0.03 -0.01 -0.06 -0.01 13 6 0.00 0.00 0.00 -0.02 -0.03 0.02 0.02 0.02 -0.02 14 1 0.00 0.00 0.00 -0.04 0.17 -0.45 0.04 -0.17 0.45 15 1 0.00 0.00 0.00 0.37 0.13 0.15 -0.36 -0.13 -0.15 16 6 0.00 0.00 0.00 0.02 -0.03 -0.02 0.03 -0.02 -0.03 17 1 0.00 0.00 0.00 0.04 0.17 0.49 0.05 0.17 0.50 18 1 0.00 0.00 0.00 -0.40 0.14 -0.15 -0.40 0.14 -0.16 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.04 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.72 0.00 0.24 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.09 0.01 -0.65 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2739.3038 2743.5969 2752.2159 Red. masses -- 1.0664 1.0698 1.0753 Frc consts -- 4.7145 4.7444 4.7991 IR Inten -- 44.2097 16.7407 211.1842 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 -0.04 -0.01 0.00 -0.06 -0.01 0.00 -0.01 0.00 3 6 0.00 -0.05 0.01 0.00 0.04 -0.01 0.00 -0.02 0.00 4 6 -0.01 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 -0.07 -0.08 0.11 -0.10 -0.11 0.16 0.00 0.00 0.00 6 1 0.09 -0.09 -0.15 -0.06 0.06 0.10 0.02 -0.02 -0.03 7 6 0.00 0.01 0.01 0.00 0.01 0.01 0.02 -0.03 -0.02 8 1 0.06 -0.11 -0.10 0.06 -0.10 -0.09 -0.22 0.39 0.36 9 6 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.02 -0.05 0.03 10 1 -0.08 -0.15 0.13 0.04 0.07 -0.06 0.27 0.53 -0.48 11 1 -0.10 0.64 -0.06 0.09 -0.53 0.05 -0.03 0.21 -0.02 12 1 0.07 0.50 0.07 0.10 0.73 0.10 0.02 0.18 0.02 13 6 -0.01 -0.02 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 14 1 -0.02 0.11 -0.29 0.01 -0.04 0.11 0.00 0.01 -0.03 15 1 0.22 0.08 0.09 -0.07 -0.02 -0.03 0.01 0.00 0.00 16 6 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 17 1 0.00 0.02 0.07 0.01 0.04 0.13 0.00 0.00 0.01 18 1 -0.05 0.02 -0.02 -0.09 0.03 -0.03 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2758.9319 2760.5235 2769.3066 Red. masses -- 1.0706 1.0844 1.0788 Frc consts -- 4.8015 4.8688 4.8743 IR Inten -- 56.1455 198.6676 37.5958 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.04 0.01 0.01 -0.02 0.02 0.02 -0.04 2 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 4 6 -0.02 0.03 0.04 0.01 0.00 -0.01 0.02 -0.02 -0.04 5 1 -0.30 -0.34 0.50 -0.12 -0.13 0.19 -0.28 -0.31 0.46 6 1 0.31 -0.31 -0.51 -0.10 0.10 0.16 -0.30 0.31 0.50 7 6 0.00 0.00 0.00 0.02 -0.05 -0.04 -0.01 0.01 0.01 8 1 0.00 0.00 0.00 -0.28 0.51 0.48 0.08 -0.15 -0.14 9 6 0.00 0.00 0.00 0.02 0.03 -0.03 -0.01 -0.01 0.01 10 1 0.02 0.04 -0.04 -0.20 -0.39 0.35 0.07 0.13 -0.12 11 1 0.03 -0.16 0.02 0.01 -0.05 0.00 -0.03 0.19 -0.02 12 1 -0.03 -0.20 -0.03 0.01 0.07 0.01 -0.03 -0.20 -0.03 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 0.01 -0.04 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.04 18 1 0.01 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.02 0.00 0.01 -0.01 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 924.629001670.276161820.69259 X 0.99934 0.00059 -0.03631 Y -0.00068 1.00000 -0.00255 Z 0.03630 0.00257 0.99934 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09367 0.05186 0.04757 Rotational constants (GHZ): 1.95185 1.08050 0.99124 1 imaginary frequencies ignored. Zero-point vibrational energy 469990.7 (Joules/Mol) 112.33048 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 84.59 218.34 219.49 289.76 296.25 (Kelvin) 302.40 341.90 505.93 661.96 751.72 770.98 811.50 998.65 1104.17 1128.15 1139.20 1181.63 1239.92 1260.09 1325.30 1364.67 1378.15 1399.00 1426.98 1432.72 1453.23 1485.94 1502.19 1506.40 1522.31 1575.78 1593.85 1639.19 1644.68 1678.54 1687.25 1713.20 1719.93 1735.81 1824.65 1838.78 1851.52 1853.30 1873.89 1880.06 1938.12 2026.07 2140.76 2312.40 2396.13 3815.91 3828.35 3848.14 3883.07 3937.12 3939.51 3941.24 3947.42 3959.82 3969.48 3971.77 3984.41 Zero-point correction= 0.179010 (Hartree/Particle) Thermal correction to Energy= 0.188553 Thermal correction to Enthalpy= 0.189498 Thermal correction to Gibbs Free Energy= 0.144319 Sum of electronic and zero-point Energies= 0.171165 Sum of electronic and thermal Energies= 0.180708 Sum of electronic and thermal Enthalpies= 0.181652 Sum of electronic and thermal Free Energies= 0.136473 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.319 37.649 95.087 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.421 Vibrational 116.542 31.687 24.698 Vibration 1 0.596 1.974 4.497 Vibration 2 0.619 1.901 2.650 Vibration 3 0.619 1.900 2.640 Vibration 4 0.638 1.838 2.120 Vibration 5 0.640 1.831 2.080 Vibration 6 0.642 1.825 2.042 Vibration 7 0.656 1.783 1.821 Vibration 8 0.728 1.572 1.159 Vibration 9 0.818 1.339 0.766 Vibration 10 0.877 1.200 0.604 Vibration 11 0.891 1.171 0.574 Vibration 12 0.920 1.109 0.516 Q Log10(Q) Ln(Q) Total Bot 0.415048D-66 -66.381901 -152.849976 Total V=0 0.905353D+16 15.956818 36.741931 Vib (Bot) 0.937944D-80 -80.027823 -184.270873 Vib (Bot) 1 0.351284D+01 0.545658 1.256424 Vib (Bot) 2 0.133548D+01 0.125637 0.289290 Vib (Bot) 3 0.132819D+01 0.123261 0.283820 Vib (Bot) 4 0.989553D+00 -0.004561 -0.010502 Vib (Bot) 5 0.966157D+00 -0.014952 -0.034429 Vib (Bot) 6 0.944909D+00 -0.024610 -0.056666 Vib (Bot) 7 0.826039D+00 -0.082999 -0.191113 Vib (Bot) 8 0.524122D+00 -0.280568 -0.646031 Vib (Bot) 9 0.369662D+00 -0.432195 -0.995166 Vib (Bot) 10 0.308242D+00 -0.511108 -1.176869 Vib (Bot) 11 0.296824D+00 -0.527501 -1.214615 Vib (Bot) 12 0.274480D+00 -0.561489 -1.292875 Vib (V=0) 0.204595D+03 2.310896 5.321034 Vib (V=0) 1 0.404824D+01 0.607266 1.398283 Vib (V=0) 2 0.192601D+01 0.284658 0.655450 Vib (V=0) 3 0.191919D+01 0.283118 0.651903 Vib (V=0) 4 0.160870D+01 0.206475 0.475426 Vib (V=0) 5 0.158787D+01 0.200815 0.462393 Vib (V=0) 6 0.156904D+01 0.195635 0.450466 Vib (V=0) 7 0.146558D+01 0.166009 0.382250 Vib (V=0) 8 0.122436D+01 0.087911 0.202422 Vib (V=0) 9 0.112181D+01 0.049920 0.114945 Vib (V=0) 10 0.108738D+01 0.036381 0.083770 Vib (V=0) 11 0.108147D+01 0.034014 0.078319 Vib (V=0) 12 0.107039D+01 0.029540 0.068019 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.600264D+06 5.778343 13.305126 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000109 0.000005506 0.000000626 2 6 0.012487835 -0.003390223 0.008700511 3 6 0.012704198 0.006698788 0.008918157 4 6 0.000014984 0.000011482 -0.000005108 5 1 -0.000000786 0.000004435 -0.000007196 6 1 0.000008389 -0.000011843 -0.000007757 7 6 -0.012494855 0.003393834 -0.008663609 8 1 -0.000005705 0.000009501 -0.000004725 9 6 -0.012765128 -0.006708391 -0.008884713 10 1 0.000011349 -0.000019937 0.000013159 11 1 0.000030056 -0.000006598 0.000005589 12 1 -0.000008987 0.000013155 -0.000007628 13 6 0.000005844 -0.000000387 0.000015691 14 1 -0.000013573 0.000002640 0.000001674 15 1 -0.000017892 0.000001444 0.000005830 16 6 -0.000030299 0.000001231 -0.000042599 17 1 0.000000986 0.000006346 0.000023362 18 1 0.000021260 -0.000005166 0.000019071 19 8 0.000001942 0.000056089 -0.000029764 20 8 0.000025190 -0.000013912 -0.000067171 21 6 0.000034196 -0.000060366 -0.000012044 22 1 -0.000003072 0.000012861 0.000019688 23 1 -0.000006042 -0.000000488 0.000008957 ------------------------------------------------------------------- Cartesian Forces: Max 0.012765128 RMS 0.003916802 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016385618 RMS 0.001814790 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 --- 0.00110 0.00372 0.00503 0.00999 0.01102 Eigenvalues --- 0.01125 0.01678 0.01823 0.01931 0.01971 Eigenvalues --- 0.02397 0.02430 0.02556 0.02929 0.02944 Eigenvalues --- 0.03209 0.03243 0.03615 0.04081 0.04177 Eigenvalues --- 0.04751 0.04792 0.05681 0.06561 0.06684 Eigenvalues --- 0.06695 0.07069 0.07162 0.07815 0.08542 Eigenvalues --- 0.08900 0.09341 0.10119 0.10366 0.10538 Eigenvalues --- 0.11223 0.14361 0.20247 0.23811 0.24356 Eigenvalues --- 0.24644 0.25120 0.25193 0.25201 0.26359 Eigenvalues --- 0.26477 0.26803 0.26897 0.27028 0.27640 Eigenvalues --- 0.28239 0.31164 0.32399 0.32669 0.34363 Eigenvalues --- 0.36176 0.37527 0.41951 0.53516 0.54324 Eigenvalues --- 0.597721000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 73.83 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00068204 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58970 0.00031 0.00000 0.00000 0.00000 2.58970 R2 2.69785 0.00060 0.00000 -0.00001 -0.00001 2.69783 R3 2.05294 -0.00001 0.00000 -0.00003 -0.00003 2.05291 R4 4.17767 0.01538 0.00000 0.00000 0.00000 4.17767 R5 2.05901 -0.00001 0.00000 -0.00005 -0.00005 2.05896 R6 2.85084 0.00023 0.00000 0.00000 0.00000 2.85083 R7 2.59293 0.00025 0.00000 -0.00002 -0.00002 2.59290 R8 4.09722 0.01639 0.00000 0.00000 0.00000 4.09722 R9 2.06030 -0.00001 0.00000 -0.00004 -0.00004 2.06026 R10 2.85312 0.00018 0.00000 0.00000 0.00000 2.85311 R11 2.05232 -0.00002 0.00000 -0.00005 -0.00005 2.05227 R12 2.02397 -0.00001 0.00000 -0.00002 -0.00002 2.02395 R13 2.60963 -0.00117 0.00000 -0.00001 -0.00001 2.60963 R14 2.66469 -0.00001 0.00000 -0.00007 -0.00007 2.66462 R15 2.02633 -0.00002 0.00000 -0.00004 -0.00004 2.02629 R16 2.66997 -0.00003 0.00000 -0.00021 -0.00021 2.66976 R17 2.08953 0.00000 0.00000 0.00002 0.00002 2.08955 R18 2.10105 -0.00001 0.00000 -0.00006 -0.00006 2.10100 R19 2.91377 0.00058 0.00000 -0.00003 -0.00003 2.91375 R20 2.09000 -0.00002 0.00000 -0.00012 -0.00012 2.08988 R21 2.10095 0.00003 0.00000 0.00014 0.00014 2.10109 R22 2.74888 -0.00010 0.00000 -0.00018 -0.00018 2.74869 R23 2.74654 -0.00004 0.00000 0.00013 0.00013 2.74667 R24 2.07338 0.00000 0.00000 -0.00004 -0.00004 2.07334 R25 2.07439 0.00001 0.00000 0.00006 0.00006 2.07445 A1 2.06623 0.00031 0.00000 -0.00001 -0.00001 2.06623 A2 2.11973 -0.00016 0.00000 0.00002 0.00002 2.11975 A3 2.07900 -0.00008 0.00000 0.00000 0.00000 2.07899 A4 1.66730 0.00036 0.00000 0.00017 0.00017 1.66748 A5 2.10620 0.00024 0.00000 0.00009 0.00009 2.10629 A6 2.11453 -0.00053 0.00000 -0.00013 -0.00013 2.11439 A7 1.70926 -0.00062 0.00000 -0.00040 -0.00040 1.70887 A8 1.63113 0.00037 0.00000 0.00008 0.00008 1.63121 A9 2.01246 0.00025 0.00000 0.00008 0.00008 2.01254 A10 1.68613 0.00022 0.00000 0.00004 0.00004 1.68618 A11 2.10362 0.00022 0.00000 0.00004 0.00004 2.10366 A12 2.10881 -0.00047 0.00000 0.00002 0.00002 2.10882 A13 1.70027 -0.00043 0.00000 0.00056 0.00056 1.70083 A14 1.64547 0.00026 0.00000 -0.00018 -0.00018 1.64528 A15 2.01209 0.00022 0.00000 -0.00021 -0.00020 2.01188 A16 2.06396 0.00027 0.00000 0.00003 0.00003 2.06398 A17 2.08038 -0.00009 0.00000 -0.00006 -0.00006 2.08031 A18 2.11985 -0.00013 0.00000 0.00004 0.00004 2.11989 A19 1.44638 0.00038 0.00000 0.00027 0.00027 1.44665 A20 1.87862 -0.00071 0.00000 -0.00004 -0.00004 1.87858 A21 1.75816 0.00030 0.00000 0.00010 0.00010 1.75825 A22 2.33958 -0.00003 0.00000 -0.00014 -0.00014 2.33944 A23 1.95323 -0.00008 0.00000 0.00005 0.00005 1.95327 A24 1.91523 0.00015 0.00000 -0.00004 -0.00004 1.91519 A25 1.88861 -0.00092 0.00000 0.00005 0.00005 1.88866 A26 1.47276 0.00049 0.00000 -0.00040 -0.00040 1.47235 A27 1.75847 0.00036 0.00000 0.00065 0.00065 1.75912 A28 2.33003 -0.00001 0.00000 -0.00019 -0.00019 2.32984 A29 1.91182 0.00019 0.00000 0.00000 -0.00001 1.91181 A30 1.94871 -0.00010 0.00000 0.00012 0.00012 1.94883 A31 1.94127 -0.00008 0.00000 -0.00013 -0.00013 1.94114 A32 1.87278 -0.00011 0.00000 -0.00009 -0.00009 1.87269 A33 1.97461 0.00028 0.00000 0.00004 0.00004 1.97465 A34 1.83730 0.00005 0.00000 0.00010 0.00010 1.83739 A35 1.92641 0.00013 0.00000 0.00002 0.00002 1.92643 A36 1.90521 -0.00029 0.00000 0.00006 0.00006 1.90527 A37 1.97516 0.00027 0.00000 -0.00002 -0.00002 1.97514 A38 1.94005 -0.00013 0.00000 0.00005 0.00005 1.94010 A39 1.87386 -0.00006 0.00000 -0.00018 -0.00018 1.87369 A40 1.92635 0.00018 0.00000 0.00009 0.00009 1.92644 A41 1.90524 -0.00035 0.00000 -0.00004 -0.00004 1.90520 A42 1.83690 0.00005 0.00000 0.00010 0.00010 1.83700 A43 1.86566 -0.00007 0.00000 -0.00002 -0.00002 1.86564 A44 1.86562 -0.00010 0.00000 -0.00007 -0.00008 1.86555 A45 1.85831 -0.00014 0.00000 -0.00011 -0.00011 1.85820 A46 1.88740 0.00014 0.00000 0.00024 0.00024 1.88764 A47 1.89492 -0.00006 0.00000 0.00013 0.00013 1.89505 A48 1.88767 0.00011 0.00000 -0.00008 -0.00008 1.88760 A49 1.89707 -0.00005 0.00000 0.00005 0.00005 1.89712 A50 2.03115 -0.00002 0.00000 -0.00023 -0.00023 2.03092 D1 -1.14418 -0.00078 0.00000 -0.00014 -0.00014 -1.14432 D2 -2.93542 -0.00032 0.00000 0.00020 0.00020 -2.93522 D3 0.55629 -0.00021 0.00000 0.00004 0.00004 0.55633 D4 1.79162 -0.00045 0.00000 -0.00011 -0.00011 1.79151 D5 0.00038 0.00000 0.00000 0.00023 0.00023 0.00061 D6 -2.79110 0.00012 0.00000 0.00007 0.00007 -2.79103 D7 0.00651 -0.00001 0.00000 0.00046 0.00046 0.00697 D8 2.94301 0.00027 0.00000 0.00048 0.00048 2.94349 D9 -2.93420 -0.00032 0.00000 0.00043 0.00043 -2.93377 D10 0.00230 -0.00004 0.00000 0.00045 0.00045 0.00275 D11 -2.93222 -0.00019 0.00000 -0.00072 -0.00072 -2.93294 D12 1.01109 -0.00019 0.00000 -0.00065 -0.00065 1.01044 D13 -0.99415 -0.00023 0.00000 -0.00064 -0.00063 -0.99478 D14 -0.80162 0.00001 0.00000 -0.00067 -0.00067 -0.80228 D15 -3.14149 0.00001 0.00000 -0.00060 -0.00060 3.14109 D16 1.13645 -0.00004 0.00000 -0.00058 -0.00058 1.13587 D17 1.22564 0.00024 0.00000 -0.00062 -0.00062 1.22502 D18 -1.11424 0.00024 0.00000 -0.00055 -0.00055 -1.11479 D19 -3.11947 0.00020 0.00000 -0.00054 -0.00054 -3.12001 D20 -0.52522 0.00021 0.00000 -0.00088 -0.00088 -0.52610 D21 -2.70451 -0.00014 0.00000 -0.00102 -0.00102 -2.70553 D22 1.57832 -0.00010 0.00000 -0.00106 -0.00106 1.57726 D23 1.19545 0.00079 0.00000 -0.00064 -0.00064 1.19481 D24 -0.98384 0.00044 0.00000 -0.00078 -0.00078 -0.98462 D25 -2.98419 0.00048 0.00000 -0.00082 -0.00082 -2.98501 D26 2.94877 0.00031 0.00000 -0.00103 -0.00103 2.94774 D27 0.76949 -0.00004 0.00000 -0.00117 -0.00117 0.76832 D28 -1.23086 0.00000 0.00000 -0.00121 -0.00121 -1.23208 D29 1.15499 0.00058 0.00000 -0.00030 -0.00030 1.15470 D30 -1.77665 0.00029 0.00000 -0.00031 -0.00031 -1.77695 D31 2.94680 0.00027 0.00000 0.00041 0.00041 2.94721 D32 0.01516 -0.00002 0.00000 0.00040 0.00040 0.01556 D33 -0.57304 0.00023 0.00000 -0.00011 -0.00011 -0.57315 D34 2.77851 -0.00006 0.00000 -0.00012 -0.00012 2.77839 D35 -0.99959 0.00017 0.00000 -0.00054 -0.00054 -1.00012 D36 2.94327 0.00017 0.00000 -0.00019 -0.00019 2.94308 D37 1.00559 0.00021 0.00000 -0.00023 -0.00023 1.00536 D38 -3.12989 -0.00001 0.00000 -0.00070 -0.00070 -3.13059 D39 0.81297 -0.00001 0.00000 -0.00036 -0.00036 0.81261 D40 -1.12471 0.00002 0.00000 -0.00040 -0.00040 -1.12511 D41 1.12506 -0.00022 0.00000 -0.00055 -0.00055 1.12451 D42 -1.21527 -0.00022 0.00000 -0.00020 -0.00020 -1.21547 D43 3.13023 -0.00019 0.00000 -0.00024 -0.00024 3.12999 D44 2.73052 0.00007 0.00000 -0.00078 -0.00078 2.72974 D45 -1.55183 0.00002 0.00000 -0.00078 -0.00078 -1.55261 D46 0.55060 -0.00025 0.00000 -0.00074 -0.00074 0.54987 D47 0.97972 -0.00027 0.00000 -0.00072 -0.00072 0.97900 D48 2.98056 -0.00032 0.00000 -0.00072 -0.00072 2.97984 D49 -1.20019 -0.00059 0.00000 -0.00068 -0.00068 -1.20087 D50 -0.77057 0.00004 0.00000 -0.00123 -0.00123 -0.77179 D51 1.23027 -0.00001 0.00000 -0.00123 -0.00123 1.22904 D52 -2.95048 -0.00028 0.00000 -0.00118 -0.00118 -2.95166 D53 -0.00703 0.00002 0.00000 0.00072 0.00072 -0.00631 D54 1.73473 -0.00021 0.00000 0.00009 0.00009 1.73482 D55 -1.90900 -0.00004 0.00000 -0.00006 -0.00006 -1.90906 D56 -1.70453 0.00019 0.00000 0.00043 0.00043 -1.70410 D57 0.03722 -0.00004 0.00000 -0.00020 -0.00020 0.03702 D58 2.67668 0.00014 0.00000 -0.00035 -0.00035 2.67633 D59 1.89129 0.00008 0.00000 0.00079 0.00079 1.89208 D60 -2.65014 -0.00015 0.00000 0.00016 0.00016 -2.64998 D61 -0.01068 0.00003 0.00000 0.00001 0.00001 -0.01067 D62 1.91289 -0.00052 0.00000 -0.00115 -0.00115 1.91173 D63 -2.85942 0.00000 0.00000 -0.00081 -0.00081 -2.86023 D64 -0.06467 0.00008 0.00000 -0.00114 -0.00114 -0.06580 D65 -1.90606 0.00066 0.00000 0.00074 0.00074 -1.90532 D66 0.08161 -0.00013 0.00000 0.00111 0.00111 0.08272 D67 2.83814 0.00001 0.00000 0.00091 0.00091 2.83905 D68 -0.01411 0.00003 0.00000 0.00113 0.00113 -0.01298 D69 2.17257 0.00021 0.00000 0.00125 0.00125 2.17382 D70 -2.09973 0.00017 0.00000 0.00139 0.00139 -2.09834 D71 -2.20204 -0.00017 0.00000 0.00125 0.00125 -2.20079 D72 -0.01536 0.00002 0.00000 0.00137 0.00137 -0.01399 D73 1.99552 -0.00003 0.00000 0.00152 0.00152 1.99704 D74 2.06977 -0.00013 0.00000 0.00109 0.00109 2.07086 D75 -2.02673 0.00005 0.00000 0.00121 0.00121 -2.02552 D76 -0.01585 0.00001 0.00000 0.00135 0.00135 -0.01450 D77 0.11215 -0.00018 0.00000 0.00177 0.00177 0.11392 D78 2.13723 -0.00006 0.00000 0.00175 0.00175 2.13897 D79 -1.92759 -0.00002 0.00000 0.00171 0.00171 -1.92589 D80 -0.11837 0.00020 0.00000 -0.00177 -0.00177 -0.12014 D81 -2.14326 0.00006 0.00000 -0.00196 -0.00196 -2.14521 D82 1.91994 0.00004 0.00000 -0.00165 -0.00165 1.91829 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003030 0.001800 NO RMS Displacement 0.000682 0.001200 YES Predicted change in Energy=-1.463080D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-138|Freq|RPM6|ZDO|C9H12O2|BT1215|04-Mar-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,0.9867686739,-0.6353804897,1.6261431054|C,1.4 088905814,-1.3199938015,0.5165745987|C,1.1720759028,1.3934286375,0.351 316374|C,0.8663041315,0.7846997483,1.542392283|H,0.5684955812,-1.15162 0038,2.4856462442|H,0.3611182835,1.3214856882,2.3399711882|C,-0.361833 8098,-0.8394412134,-0.7166803455|H,0.0460291721,-1.5940190759,-1.35807 25382|C,-0.4579329137,0.5360677131,-0.7927536702|H,-0.1754000787,1.255 7694167,-1.5357219933|H,0.9240544506,2.4420947655,0.1855894442|H,1.333 4033069,-2.40601693,0.4713677033|C,2.2476350079,0.8350706295,-0.549194 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File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 04 19:12:28 2018.