Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12804. 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 12-Dec-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 2\Endo\endo_products _B3lyp_opt.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------ Endo products optimise to a minimum B3LYP. ------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.72386 1.30234 0.09938 C 0.6007 0.67019 1.46998 C 0.60083 -0.67118 1.46952 C 0.72413 -1.30239 0.0985 C -0.42773 -0.77921 -0.80267 C -0.4278 0.77948 -0.8023 H 0.70734 -2.40848 0.14379 H 0.70667 2.40839 0.14535 C 2.04029 -0.77295 -0.53692 H 2.90188 -1.15582 0.03831 C 2.04023 0.77363 -0.53619 H 2.15628 -1.16457 -1.56124 H 2.90158 1.15598 0.03977 H 2.15656 1.16621 -1.56008 H 0.52271 1.30876 2.33522 H 0.52299 -1.31038 2.3343 O -1.72255 -1.15214 -0.28311 O -1.72283 1.15206 -0.28347 H -0.4052 -1.23328 -1.81091 H -0.4046 1.23393 -1.81042 C -2.32573 0.00003 0.33525 H -3.38855 0.00001 0.0589 H -2.10737 0.00019 1.41238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 estimate D2E/DX2 ! ! R2 R(1,6) 1.5533 estimate D2E/DX2 ! ! R3 R(1,8) 1.1071 estimate D2E/DX2 ! ! R4 R(1,11) 1.5544 estimate D2E/DX2 ! ! R5 R(2,3) 1.3414 estimate D2E/DX2 ! ! R6 R(2,15) 1.0782 estimate D2E/DX2 ! ! R7 R(3,4) 1.5144 estimate D2E/DX2 ! ! R8 R(3,16) 1.0782 estimate D2E/DX2 ! ! R9 R(4,5) 1.5533 estimate D2E/DX2 ! ! R10 R(4,7) 1.1071 estimate D2E/DX2 ! ! R11 R(4,9) 1.5544 estimate D2E/DX2 ! ! R12 R(5,6) 1.5587 estimate D2E/DX2 ! ! R13 R(5,17) 1.4442 estimate D2E/DX2 ! ! R14 R(5,19) 1.106 estimate D2E/DX2 ! ! R15 R(6,18) 1.444 estimate D2E/DX2 ! ! R16 R(6,20) 1.1061 estimate D2E/DX2 ! ! R17 R(9,10) 1.1045 estimate D2E/DX2 ! ! R18 R(9,11) 1.5466 estimate D2E/DX2 ! ! R19 R(9,12) 1.1028 estimate D2E/DX2 ! ! R20 R(11,13) 1.1045 estimate D2E/DX2 ! ! R21 R(11,14) 1.1027 estimate D2E/DX2 ! ! R22 R(17,21) 1.44 estimate D2E/DX2 ! ! R23 R(18,21) 1.44 estimate D2E/DX2 ! ! R24 R(21,22) 1.0982 estimate D2E/DX2 ! ! R25 R(21,23) 1.099 estimate D2E/DX2 ! ! A1 A(2,1,6) 108.9396 estimate D2E/DX2 ! ! A2 A(2,1,8) 112.2209 estimate D2E/DX2 ! ! A3 A(2,1,11) 107.2745 estimate D2E/DX2 ! ! A4 A(6,1,8) 110.4183 estimate D2E/DX2 ! ! A5 A(6,1,11) 106.0232 estimate D2E/DX2 ! ! A6 A(8,1,11) 111.7109 estimate D2E/DX2 ! ! A7 A(1,2,3) 114.6527 estimate D2E/DX2 ! ! A8 A(1,2,15) 119.0101 estimate D2E/DX2 ! ! A9 A(3,2,15) 126.3372 estimate D2E/DX2 ! ! A10 A(2,3,4) 114.6534 estimate D2E/DX2 ! ! A11 A(2,3,16) 126.3396 estimate D2E/DX2 ! ! A12 A(4,3,16) 119.0069 estimate D2E/DX2 ! ! A13 A(3,4,5) 108.9346 estimate D2E/DX2 ! ! A14 A(3,4,7) 112.2188 estimate D2E/DX2 ! ! A15 A(3,4,9) 107.2804 estimate D2E/DX2 ! ! A16 A(5,4,7) 110.4255 estimate D2E/DX2 ! ! A17 A(5,4,9) 106.0224 estimate D2E/DX2 ! ! A18 A(7,4,9) 111.7056 estimate D2E/DX2 ! ! A19 A(4,5,6) 109.6772 estimate D2E/DX2 ! ! A20 A(4,5,17) 111.6654 estimate D2E/DX2 ! ! A21 A(4,5,19) 112.0555 estimate D2E/DX2 ! ! A22 A(6,5,17) 104.9581 estimate D2E/DX2 ! ! A23 A(6,5,19) 114.2536 estimate D2E/DX2 ! ! A24 A(17,5,19) 103.8987 estimate D2E/DX2 ! ! A25 A(1,6,5) 109.6771 estimate D2E/DX2 ! ! A26 A(1,6,18) 111.6859 estimate D2E/DX2 ! ! A27 A(1,6,20) 112.0394 estimate D2E/DX2 ! ! A28 A(5,6,18) 104.96 estimate D2E/DX2 ! ! A29 A(5,6,20) 114.2459 estimate D2E/DX2 ! ! A30 A(18,6,20) 103.903 estimate D2E/DX2 ! ! A31 A(4,9,10) 109.2415 estimate D2E/DX2 ! ! A32 A(4,9,11) 109.8996 estimate D2E/DX2 ! ! A33 A(4,9,12) 110.3531 estimate D2E/DX2 ! ! A34 A(10,9,11) 110.2703 estimate D2E/DX2 ! ! A35 A(10,9,12) 106.1774 estimate D2E/DX2 ! ! A36 A(11,9,12) 110.8282 estimate D2E/DX2 ! ! A37 A(1,11,9) 109.8983 estimate D2E/DX2 ! ! A38 A(1,11,13) 109.236 estimate D2E/DX2 ! ! A39 A(1,11,14) 110.3586 estimate D2E/DX2 ! ! A40 A(9,11,13) 110.2671 estimate D2E/DX2 ! ! A41 A(9,11,14) 110.8287 estimate D2E/DX2 ! ! A42 A(13,11,14) 106.1815 estimate D2E/DX2 ! ! A43 A(5,17,21) 108.8698 estimate D2E/DX2 ! ! A44 A(6,18,21) 108.8725 estimate D2E/DX2 ! ! A45 A(17,21,18) 106.2741 estimate D2E/DX2 ! ! A46 A(17,21,22) 107.2957 estimate D2E/DX2 ! ! A47 A(17,21,23) 109.7393 estimate D2E/DX2 ! ! A48 A(18,21,22) 107.2842 estimate D2E/DX2 ! ! A49 A(18,21,23) 109.7439 estimate D2E/DX2 ! ! A50 A(22,21,23) 116.0348 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 56.6877 estimate D2E/DX2 ! ! D2 D(6,1,2,15) -123.3019 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.277 estimate D2E/DX2 ! ! D4 D(8,1,2,15) -0.7126 estimate D2E/DX2 ! ! D5 D(11,1,2,3) -57.6631 estimate D2E/DX2 ! ! D6 D(11,1,2,15) 122.3473 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -53.7607 estimate D2E/DX2 ! ! D8 D(2,1,6,18) 62.1671 estimate D2E/DX2 ! ! D9 D(2,1,6,20) 178.2679 estimate D2E/DX2 ! ! D10 D(8,1,6,5) -177.4281 estimate D2E/DX2 ! ! D11 D(8,1,6,18) -61.5002 estimate D2E/DX2 ! ! D12 D(8,1,6,20) 54.6005 estimate D2E/DX2 ! ! D13 D(11,1,6,5) 61.4015 estimate D2E/DX2 ! ! D14 D(11,1,6,18) 177.3294 estimate D2E/DX2 ! ! D15 D(11,1,6,20) -66.5699 estimate D2E/DX2 ! ! D16 D(2,1,11,9) 54.7605 estimate D2E/DX2 ! ! D17 D(2,1,11,13) -66.3358 estimate D2E/DX2 ! ! D18 D(2,1,11,14) 177.285 estimate D2E/DX2 ! ! D19 D(6,1,11,9) -61.5318 estimate D2E/DX2 ! ! D20 D(6,1,11,13) 177.372 estimate D2E/DX2 ! ! D21 D(6,1,11,14) 60.9928 estimate D2E/DX2 ! ! D22 D(8,1,11,9) 178.1346 estimate D2E/DX2 ! ! D23 D(8,1,11,13) 57.0383 estimate D2E/DX2 ! ! D24 D(8,1,11,14) -59.3409 estimate D2E/DX2 ! ! D25 D(1,2,3,4) 0.0005 estimate D2E/DX2 ! ! D26 D(1,2,3,16) -179.9898 estimate D2E/DX2 ! ! D27 D(15,2,3,4) 179.9892 estimate D2E/DX2 ! ! D28 D(15,2,3,16) -0.001 estimate D2E/DX2 ! ! D29 D(2,3,4,5) -56.6938 estimate D2E/DX2 ! ! D30 D(2,3,4,7) -179.2873 estimate D2E/DX2 ! ! D31 D(2,3,4,9) 57.6566 estimate D2E/DX2 ! ! D32 D(16,3,4,5) 123.2972 estimate D2E/DX2 ! ! D33 D(16,3,4,7) 0.7037 estimate D2E/DX2 ! ! D34 D(16,3,4,9) -122.3524 estimate D2E/DX2 ! ! D35 D(3,4,5,6) 53.7786 estimate D2E/DX2 ! ! D36 D(3,4,5,17) -62.135 estimate D2E/DX2 ! ! D37 D(3,4,5,19) -178.2273 estimate D2E/DX2 ! ! D38 D(7,4,5,6) 177.4447 estimate D2E/DX2 ! ! D39 D(7,4,5,17) 61.5312 estimate D2E/DX2 ! ! D40 D(7,4,5,19) -54.5612 estimate D2E/DX2 ! ! D41 D(9,4,5,6) -61.3877 estimate D2E/DX2 ! ! D42 D(9,4,5,17) -177.3012 estimate D2E/DX2 ! ! D43 D(9,4,5,19) 66.6064 estimate D2E/DX2 ! ! D44 D(3,4,9,10) 66.3667 estimate D2E/DX2 ! ! D45 D(3,4,9,11) -54.7379 estimate D2E/DX2 ! ! D46 D(3,4,9,12) -177.259 estimate D2E/DX2 ! ! D47 D(5,4,9,10) -177.3445 estimate D2E/DX2 ! ! D48 D(5,4,9,11) 61.551 estimate D2E/DX2 ! ! D49 D(5,4,9,12) -60.9702 estimate D2E/DX2 ! ! D50 D(7,4,9,10) -57.0055 estimate D2E/DX2 ! ! D51 D(7,4,9,11) -178.1101 estimate D2E/DX2 ! ! D52 D(7,4,9,12) 59.3688 estimate D2E/DX2 ! ! D53 D(4,5,6,1) -0.0119 estimate D2E/DX2 ! ! D54 D(4,5,6,18) -120.1279 estimate D2E/DX2 ! ! D55 D(4,5,6,20) 126.7239 estimate D2E/DX2 ! ! D56 D(17,5,6,1) 120.0789 estimate D2E/DX2 ! ! D57 D(17,5,6,18) -0.0372 estimate D2E/DX2 ! ! D58 D(17,5,6,20) -113.1853 estimate D2E/DX2 ! ! D59 D(19,5,6,1) -126.7754 estimate D2E/DX2 ! ! D60 D(19,5,6,18) 113.1085 estimate D2E/DX2 ! ! D61 D(19,5,6,20) -0.0397 estimate D2E/DX2 ! ! D62 D(4,5,17,21) 103.9214 estimate D2E/DX2 ! ! D63 D(6,5,17,21) -14.8395 estimate D2E/DX2 ! ! D64 D(19,5,17,21) -135.1123 estimate D2E/DX2 ! ! D65 D(1,6,18,21) -103.8703 estimate D2E/DX2 ! ! D66 D(5,6,18,21) 14.9023 estimate D2E/DX2 ! ! D67 D(20,6,18,21) 135.1691 estimate D2E/DX2 ! ! D68 D(4,9,11,1) -0.0144 estimate D2E/DX2 ! ! D69 D(4,9,11,13) 120.4604 estimate D2E/DX2 ! ! D70 D(4,9,11,14) -122.2605 estimate D2E/DX2 ! ! D71 D(10,9,11,1) -120.499 estimate D2E/DX2 ! ! D72 D(10,9,11,13) -0.0242 estimate D2E/DX2 ! ! D73 D(10,9,11,14) 117.255 estimate D2E/DX2 ! ! D74 D(12,9,11,1) 122.2252 estimate D2E/DX2 ! ! D75 D(12,9,11,13) -117.2999 estimate D2E/DX2 ! ! D76 D(12,9,11,14) -0.0208 estimate D2E/DX2 ! ! D77 D(5,17,21,18) 24.3992 estimate D2E/DX2 ! ! D78 D(5,17,21,22) 138.9231 estimate D2E/DX2 ! ! D79 D(5,17,21,23) -94.1973 estimate D2E/DX2 ! ! D80 D(6,18,21,17) -24.4263 estimate D2E/DX2 ! ! D81 D(6,18,21,22) -138.958 estimate D2E/DX2 ! ! D82 D(6,18,21,23) 94.1673 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723864 1.302340 0.099383 2 6 0 0.600702 0.670193 1.469978 3 6 0 0.600834 -0.671175 1.469521 4 6 0 0.724132 -1.302386 0.098496 5 6 0 -0.427727 -0.779208 -0.802672 6 6 0 -0.427795 0.779482 -0.802299 7 1 0 0.707336 -2.408481 0.143787 8 1 0 0.706671 2.408390 0.145355 9 6 0 2.040286 -0.772948 -0.536916 10 1 0 2.901879 -1.155820 0.038307 11 6 0 2.040227 0.773628 -0.536195 12 1 0 2.156281 -1.164569 -1.561243 13 1 0 2.901579 1.155976 0.039767 14 1 0 2.156561 1.166210 -1.560085 15 1 0 0.522709 1.308757 2.335222 16 1 0 0.522985 -1.310380 2.334302 17 8 0 -1.722553 -1.152145 -0.283114 18 8 0 -1.722827 1.152059 -0.283468 19 1 0 -0.405198 -1.233282 -1.810906 20 1 0 -0.404605 1.233933 -1.810425 21 6 0 -2.325728 0.000033 0.335253 22 1 0 -3.388550 0.000007 0.058904 23 1 0 -2.107370 0.000187 1.412378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514368 0.000000 3 C 2.405655 1.341369 0.000000 4 C 2.604727 2.405674 1.514377 0.000000 5 C 2.544152 2.885025 2.496491 1.553254 0.000000 6 C 1.553296 2.496596 2.885074 2.544120 1.558690 7 H 3.711124 3.353862 2.187955 1.107149 2.199700 8 H 1.107138 2.187964 3.353854 3.711113 3.513744 9 C 2.538634 2.860538 2.471471 1.554450 2.482288 10 H 3.284819 3.267939 2.752828 2.183503 3.454759 11 C 1.554448 2.471369 2.860455 2.538656 2.927987 12 H 3.300779 3.869688 3.442148 2.196538 2.720484 13 H 2.183442 2.752367 3.267431 3.284550 3.941943 14 H 2.196585 3.442094 3.869727 3.301017 3.322179 15 H 2.244879 1.078190 2.162331 3.444065 3.887069 16 H 3.444056 2.162352 1.078188 2.244850 3.320633 17 O 3.486510 3.433913 2.949777 2.480820 1.444159 18 O 2.481019 2.950518 3.434611 3.486805 2.382572 19 H 3.369476 3.924188 3.476962 2.219455 1.105996 20 H 2.219344 3.476994 3.924078 3.369116 2.251408 21 C 3.324402 3.209471 3.209649 3.324755 2.346166 22 H 4.313892 4.284205 4.284333 4.314157 3.180560 23 H 3.381633 2.790319 2.790763 3.382364 2.887058 6 7 8 9 10 6 C 0.000000 7 H 3.513789 0.000000 8 H 2.199637 4.816872 0.000000 9 C 2.927779 2.216998 3.516380 0.000000 10 H 3.941921 2.529092 4.187361 1.104453 0.000000 11 C 2.482333 3.516361 2.217054 1.546575 2.189809 12 H 3.321563 2.560056 4.216620 1.102755 1.764810 13 H 3.454787 4.186989 2.529291 2.189779 2.311796 14 H 2.720790 4.216853 2.560022 2.195616 2.915850 15 H 3.320787 4.319067 2.457347 3.858200 4.124368 16 H 3.887129 2.457269 4.319083 3.291645 3.309776 17 O 2.382674 2.768571 4.331526 3.790404 4.635590 18 O 1.443990 4.331938 2.768523 4.234490 5.178586 19 H 2.251448 2.537646 4.280769 2.795595 3.789769 20 H 1.106065 4.280483 2.537589 3.409822 4.479014 21 C 2.346000 3.877767 3.877072 4.518877 5.362094 22 H 3.180460 4.752295 4.751697 5.515861 6.395769 23 H 2.886705 3.915811 3.914539 4.647637 5.321372 11 12 13 14 15 11 C 0.000000 12 H 2.195632 0.000000 13 H 1.104468 2.916099 0.000000 14 H 1.102726 2.330780 1.764846 0.000000 15 H 3.291544 4.895747 3.309302 4.226489 0.000000 16 H 3.858091 4.226605 4.123773 4.895745 2.619137 17 O 4.234520 4.084008 5.178249 4.696057 4.237089 18 O 3.790470 4.695419 4.635691 4.084067 3.453191 19 H 3.410672 2.574535 4.479768 3.518961 4.951096 20 H 2.795129 3.517534 3.789478 2.574263 4.248752 21 C 4.518787 5.004138 5.361740 5.004317 3.718364 22 H 5.515819 5.892900 6.395495 5.893167 4.710881 23 H 4.647333 5.327082 5.320665 5.326936 3.079174 16 17 18 19 20 16 H 0.000000 17 O 3.452296 0.000000 18 O 4.237924 2.304203 0.000000 19 H 4.248555 2.018949 3.123950 0.000000 20 H 4.951031 3.124585 2.018913 2.467216 0.000000 21 C 3.718676 1.440039 1.439954 3.132970 3.133234 22 H 4.711121 2.054259 2.054039 3.730628 3.731071 23 H 3.079983 2.085820 2.085803 3.848167 3.848115 21 22 23 21 C 0.000000 22 H 1.098162 0.000000 23 H 1.099035 1.863683 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 -0.723864 -1.302340 0.099383 2 6 0 -0.600702 -0.670193 1.469978 3 6 0 -0.600834 0.671175 1.469521 4 6 0 -0.724132 1.302386 0.098496 5 6 0 0.427727 0.779208 -0.802672 6 6 0 0.427795 -0.779482 -0.802299 7 1 0 -0.707336 2.408481 0.143787 8 1 0 -0.706671 -2.408390 0.145355 9 6 0 -2.040286 0.772948 -0.536916 10 1 0 -2.901879 1.155820 0.038307 11 6 0 -2.040227 -0.773627 -0.536195 12 1 0 -2.156281 1.164569 -1.561243 13 1 0 -2.901579 -1.155976 0.039767 14 1 0 -2.156561 -1.166210 -1.560085 15 1 0 -0.522709 -1.308757 2.335222 16 1 0 -0.522985 1.310380 2.334302 17 8 0 1.722553 1.152145 -0.283114 18 8 0 1.722827 -1.152059 -0.283468 19 1 0 0.405198 1.233282 -1.810906 20 1 0 0.404605 -1.233933 -1.810425 21 6 0 2.325728 -0.000033 0.335252 22 1 0 3.388550 -0.000007 0.058904 23 1 0 2.107370 -0.000187 1.412378 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269579 1.1689574 1.0615338 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.3944981403 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.89D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580889142 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14339 -19.14336 -10.27061 -10.23982 -10.23964 Alpha occ. eigenvalues -- -10.19463 -10.19460 -10.18920 -10.18901 -10.18418 Alpha occ. eigenvalues -- -10.18334 -1.06221 -0.97498 -0.86205 -0.74932 Alpha occ. eigenvalues -- -0.74901 -0.74084 -0.63567 -0.60869 -0.59304 Alpha occ. eigenvalues -- -0.59199 -0.52571 -0.49654 -0.49607 -0.47689 Alpha occ. eigenvalues -- -0.46109 -0.43033 -0.42453 -0.41246 -0.39980 Alpha occ. eigenvalues -- -0.38817 -0.38002 -0.37524 -0.34913 -0.34170 Alpha occ. eigenvalues -- -0.31702 -0.30649 -0.30441 -0.26332 -0.25403 Alpha occ. eigenvalues -- -0.23232 Alpha virt. eigenvalues -- 0.01465 0.07642 0.09036 0.11845 0.12088 Alpha virt. eigenvalues -- 0.13804 0.13863 0.14088 0.15924 0.16034 Alpha virt. eigenvalues -- 0.16433 0.18112 0.18347 0.19329 0.20299 Alpha virt. eigenvalues -- 0.20974 0.22030 0.22513 0.23266 0.23914 Alpha virt. eigenvalues -- 0.25364 0.28706 0.30581 0.34320 0.40800 Alpha virt. eigenvalues -- 0.41238 0.48275 0.50691 0.52659 0.53344 Alpha virt. eigenvalues -- 0.53517 0.56053 0.56511 0.58067 0.59861 Alpha virt. eigenvalues -- 0.60460 0.61549 0.63633 0.64230 0.65560 Alpha virt. eigenvalues -- 0.68561 0.68665 0.70674 0.73102 0.74872 Alpha virt. eigenvalues -- 0.79250 0.80419 0.81913 0.82142 0.84076 Alpha virt. eigenvalues -- 0.84228 0.85030 0.85277 0.85970 0.86770 Alpha virt. eigenvalues -- 0.88539 0.89105 0.90076 0.91517 0.93340 Alpha virt. eigenvalues -- 0.94734 0.95284 0.97223 0.98332 1.01663 Alpha virt. eigenvalues -- 1.06264 1.10888 1.11574 1.14435 1.17301 Alpha virt. eigenvalues -- 1.19064 1.21366 1.26271 1.28301 1.30349 Alpha virt. eigenvalues -- 1.39413 1.39421 1.47809 1.48992 1.50922 Alpha virt. eigenvalues -- 1.58530 1.62197 1.64342 1.68475 1.70445 Alpha virt. eigenvalues -- 1.70814 1.71072 1.74899 1.75294 1.76025 Alpha virt. eigenvalues -- 1.80421 1.82715 1.83032 1.86331 1.86748 Alpha virt. eigenvalues -- 1.92177 1.95439 1.96248 1.96575 1.98459 Alpha virt. eigenvalues -- 2.02644 2.03325 2.05959 2.06120 2.10107 Alpha virt. eigenvalues -- 2.10351 2.13525 2.20950 2.21996 2.22750 Alpha virt. eigenvalues -- 2.24041 2.27071 2.29008 2.30056 2.36057 Alpha virt. eigenvalues -- 2.39368 2.40474 2.43587 2.43876 2.46795 Alpha virt. eigenvalues -- 2.47786 2.54221 2.59414 2.61432 2.65746 Alpha virt. eigenvalues -- 2.66300 2.69374 2.69576 2.70085 2.74810 Alpha virt. eigenvalues -- 2.77576 2.84216 2.86885 2.89208 2.92709 Alpha virt. eigenvalues -- 2.97416 3.13479 4.00062 4.17349 4.18047 Alpha virt. eigenvalues -- 4.26863 4.30016 4.42953 4.43192 4.56433 Alpha virt. eigenvalues -- 4.56630 4.71902 4.98233 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.078340 0.358591 -0.042528 0.006089 -0.047081 0.340602 2 C 0.358591 4.947637 0.660064 -0.042517 -0.027347 -0.026554 3 C -0.042528 0.660064 4.947580 0.358592 -0.026568 -0.027351 4 C 0.006089 -0.042517 0.358592 5.078236 0.340618 -0.047074 5 C -0.047081 -0.027347 -0.026568 0.340618 4.900749 0.324453 6 C 0.340602 -0.026554 -0.027351 -0.047074 0.324453 4.900631 7 H 0.000119 0.005950 -0.036212 0.369027 -0.035641 0.005010 8 H 0.369023 -0.036212 0.005950 0.000119 0.005011 -0.035653 9 C -0.043305 -0.031485 -0.031768 0.324318 -0.036231 -0.015264 10 H 0.001586 0.002184 -0.004829 -0.025610 0.003856 0.000212 11 C 0.324303 -0.031777 -0.031486 -0.043306 -0.015258 -0.036217 12 H 0.001161 0.000989 0.005332 -0.035464 -0.004650 0.001408 13 H -0.025622 -0.004830 0.002187 0.001582 0.000212 0.003856 14 H -0.035453 0.005333 0.000990 0.001164 0.001407 -0.004648 15 H -0.044143 0.369102 -0.046767 0.005174 0.000099 0.002318 16 H 0.005173 -0.046764 0.369106 -0.044141 0.002318 0.000099 17 O 0.000021 -0.001085 0.005855 -0.050828 0.239099 -0.036092 18 O -0.050803 0.005837 -0.001080 0.000032 -0.036126 0.239166 19 H 0.002814 0.000678 0.005472 -0.057017 0.365949 -0.032269 20 H -0.057046 0.005471 0.000679 0.002811 -0.032265 0.365951 21 C -0.000441 -0.000439 -0.000443 -0.000430 -0.054748 -0.054747 22 H -0.000392 0.000435 0.000435 -0.000393 0.003496 0.003504 23 H 0.002877 0.001999 0.001979 0.002875 0.000785 0.000769 7 8 9 10 11 12 1 C 0.000119 0.369023 -0.043305 0.001586 0.324303 0.001161 2 C 0.005950 -0.036212 -0.031485 0.002184 -0.031777 0.000989 3 C -0.036212 0.005950 -0.031768 -0.004829 -0.031486 0.005332 4 C 0.369027 0.000119 0.324318 -0.025610 -0.043306 -0.035464 5 C -0.035641 0.005011 -0.036231 0.003856 -0.015258 -0.004650 6 C 0.005010 -0.035653 -0.015264 0.000212 -0.036217 0.001408 7 H 0.605010 0.000002 -0.035489 -0.002448 0.005143 -0.001909 8 H 0.000002 0.605004 0.005142 -0.000131 -0.035475 -0.000145 9 C -0.035489 0.005142 5.119593 0.365775 0.350655 0.360641 10 H -0.002448 -0.000131 0.365775 0.590331 -0.031498 -0.037348 11 C 0.005143 -0.035475 0.350655 -0.031498 5.119566 -0.033265 12 H -0.001909 -0.000145 0.360641 -0.037348 -0.033265 0.608082 13 H -0.000131 -0.002446 -0.031499 -0.010912 0.365773 0.004491 14 H -0.000145 -0.001912 -0.033265 0.004490 0.360638 -0.008948 15 H -0.000128 -0.005897 -0.000074 -0.000019 0.003128 0.000019 16 H -0.005898 -0.000128 0.003129 0.000595 -0.000074 -0.000189 17 O 0.000561 -0.000059 0.002985 -0.000063 0.000216 0.000057 18 O -0.000059 0.000565 0.000216 0.000001 0.002984 0.000001 19 H -0.003873 -0.000145 0.000326 -0.000217 0.000281 0.005100 20 H -0.000145 -0.003871 0.000281 0.000020 0.000327 -0.000351 21 C -0.000357 -0.000358 -0.000067 0.000002 -0.000067 -0.000004 22 H -0.000002 -0.000002 0.000013 0.000000 0.000013 0.000000 23 H 0.000105 0.000106 -0.000109 0.000002 -0.000109 -0.000003 13 14 15 16 17 18 1 C -0.025622 -0.035453 -0.044143 0.005173 0.000021 -0.050803 2 C -0.004830 0.005333 0.369102 -0.046764 -0.001085 0.005837 3 C 0.002187 0.000990 -0.046767 0.369106 0.005855 -0.001080 4 C 0.001582 0.001164 0.005174 -0.044141 -0.050828 0.000032 5 C 0.000212 0.001407 0.000099 0.002318 0.239099 -0.036126 6 C 0.003856 -0.004648 0.002318 0.000099 -0.036092 0.239166 7 H -0.000131 -0.000145 -0.000128 -0.005898 0.000561 -0.000059 8 H -0.002446 -0.001912 -0.005897 -0.000128 -0.000059 0.000565 9 C -0.031499 -0.033265 -0.000074 0.003129 0.002985 0.000216 10 H -0.010912 0.004490 -0.000019 0.000595 -0.000063 0.000001 11 C 0.365773 0.360638 0.003128 -0.000074 0.000216 0.002984 12 H 0.004491 -0.008948 0.000019 -0.000189 0.000057 0.000001 13 H 0.590339 -0.037340 0.000596 -0.000019 0.000001 -0.000063 14 H -0.037340 0.608055 -0.000189 0.000019 0.000001 0.000057 15 H 0.000596 -0.000189 0.589134 -0.006060 -0.000030 0.000197 16 H -0.000019 0.000019 -0.006060 0.589123 0.000197 -0.000030 17 O 0.000001 0.000001 -0.000030 0.000197 8.276466 -0.048541 18 O -0.000063 0.000057 0.000197 -0.000030 -0.048541 8.276309 19 H 0.000020 -0.000350 0.000017 -0.000168 -0.042973 0.002221 20 H -0.000217 0.005102 -0.000168 0.000017 0.002223 -0.042978 21 C 0.000002 -0.000004 -0.000157 -0.000156 0.254574 0.254596 22 H 0.000000 0.000000 -0.000003 -0.000003 -0.033380 -0.033393 23 H 0.000002 -0.000003 0.000419 0.000417 -0.049102 -0.049086 19 20 21 22 23 1 C 0.002814 -0.057046 -0.000441 -0.000392 0.002877 2 C 0.000678 0.005471 -0.000439 0.000435 0.001999 3 C 0.005472 0.000679 -0.000443 0.000435 0.001979 4 C -0.057017 0.002811 -0.000430 -0.000393 0.002875 5 C 0.365949 -0.032265 -0.054748 0.003496 0.000785 6 C -0.032269 0.365951 -0.054747 0.003504 0.000769 7 H -0.003873 -0.000145 -0.000357 -0.000002 0.000105 8 H -0.000145 -0.003871 -0.000358 -0.000002 0.000106 9 C 0.000326 0.000281 -0.000067 0.000013 -0.000109 10 H -0.000217 0.000020 0.000002 0.000000 0.000002 11 C 0.000281 0.000327 -0.000067 0.000013 -0.000109 12 H 0.005100 -0.000351 -0.000004 0.000000 -0.000003 13 H 0.000020 -0.000217 0.000002 0.000000 0.000002 14 H -0.000350 0.005102 -0.000004 0.000000 -0.000003 15 H 0.000017 -0.000168 -0.000157 -0.000003 0.000419 16 H -0.000168 0.000017 -0.000156 -0.000003 0.000417 17 O -0.042973 0.002223 0.254574 -0.033380 -0.049102 18 O 0.002221 -0.042978 0.254596 -0.033393 -0.049086 19 H 0.615753 -0.004911 0.006332 0.000139 -0.000474 20 H -0.004911 0.615807 0.006337 0.000139 -0.000474 21 C 0.006332 0.006337 4.664984 0.363691 0.353323 22 H 0.000139 0.000139 0.363691 0.608206 -0.058028 23 H -0.000474 -0.000474 0.353323 -0.058028 0.656752 Mulliken charges: 1 1 C -0.143886 2 C -0.115259 3 C -0.115187 4 C -0.143855 5 C 0.127864 6 C 0.127892 7 H 0.131511 8 H 0.131514 9 C -0.274521 10 H 0.144021 11 C -0.274497 12 H 0.134996 13 H 0.144019 14 H 0.135004 15 H 0.133432 16 H 0.133438 17 O -0.520104 18 O -0.520023 19 H 0.137295 20 H 0.137263 21 C 0.208577 22 H 0.145525 23 H 0.134978 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012372 2 C 0.018173 3 C 0.018251 4 C -0.012345 5 C 0.265159 6 C 0.265155 9 C 0.004496 11 C 0.004527 17 O -0.520104 18 O -0.520023 21 C 0.489080 Electronic spatial extent (au): = 1341.5875 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7066 Y= -0.0005 Z= 0.1973 Tot= 1.7180 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1508 YY= -66.7145 ZZ= -61.9961 XY= -0.0010 XZ= 2.0721 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1970 YY= -1.7607 ZZ= 2.9577 XY= -0.0010 XZ= 2.0721 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.7938 YYY= 0.0021 ZZZ= -1.9837 XYY= -6.9872 XXY= 0.0014 XXZ= 3.6006 XZZ= 5.4082 YZZ= -0.0002 YYZ= 1.8680 XYZ= -0.0025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.8288 YYYY= -449.8754 ZZZZ= -349.8680 XXXY= -0.0023 XXXZ= 5.3491 YYYX= -0.0095 YYYZ= 0.0052 ZZZX= -2.1440 ZZZY= -0.0022 XXYY= -251.4272 XXZZ= -221.3329 YYZZ= -127.8377 XXYZ= -0.0031 YYXZ= -1.2552 ZZXY= 0.0041 N-N= 6.733944981403D+02 E-N=-2.512007687827D+03 KE= 4.958019724521D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001098103 0.001561190 -0.004340874 2 6 -0.000471949 -0.003012798 -0.006780453 3 6 -0.000456778 0.003009951 -0.006787336 4 6 0.001125240 -0.001566552 -0.004348076 5 6 -0.013492998 -0.006314725 0.003784913 6 6 -0.013413737 0.006297389 0.003679664 7 1 -0.000217651 0.008760755 -0.001307382 8 1 -0.000203443 -0.008752607 -0.001309454 9 6 0.008734227 -0.008342146 -0.000715376 10 1 -0.005084249 0.001280799 -0.003079817 11 6 0.008737234 0.008337677 -0.000680292 12 1 -0.001665304 0.000836468 0.002910661 13 1 -0.005087935 -0.001276490 -0.003094651 14 1 -0.001665223 -0.000831607 0.002895910 15 1 -0.000521117 -0.000150056 0.007331302 16 1 -0.000522128 0.000148322 0.007333786 17 8 -0.002067812 0.012086829 0.005409438 18 8 -0.002076973 -0.012028675 0.005430195 19 1 0.006660222 0.005493836 0.005064428 20 1 0.006638036 -0.005505150 0.005101817 21 6 0.020181714 -0.000020554 -0.023232451 22 1 0.001490127 -0.000010061 0.008237162 23 1 -0.007717609 -0.000001795 -0.001503115 ------------------------------------------------------------------- Cartesian Forces: Max 0.023232451 RMS 0.006503427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014042148 RMS 0.002962352 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 --- 0.00364 0.00621 0.01207 0.01318 0.01623 Eigenvalues --- 0.01902 0.01917 0.02697 0.03167 0.03627 Eigenvalues --- 0.03986 0.04480 0.04520 0.04908 0.04913 Eigenvalues --- 0.04916 0.05037 0.05515 0.06869 0.07308 Eigenvalues --- 0.07634 0.07751 0.07843 0.07857 0.08367 Eigenvalues --- 0.08525 0.08781 0.09459 0.10154 0.10227 Eigenvalues --- 0.11379 0.11857 0.12318 0.16000 0.16000 Eigenvalues --- 0.16726 0.18436 0.20528 0.23537 0.24176 Eigenvalues --- 0.25532 0.25752 0.27098 0.27428 0.28073 Eigenvalues --- 0.30086 0.32904 0.32905 0.33020 0.33028 Eigenvalues --- 0.33193 0.33194 0.33379 0.33382 0.33789 Eigenvalues --- 0.33886 0.35836 0.36035 0.36214 0.36214 Eigenvalues --- 0.38997 0.39091 0.50957 RFO step: Lambda=-7.60203445D-03 EMin= 3.63898188D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03182442 RMS(Int)= 0.00079336 Iteration 2 RMS(Cart)= 0.00076321 RMS(Int)= 0.00031429 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00031429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86174 -0.00008 0.00000 -0.00162 -0.00176 2.85998 R2 2.93530 -0.00284 0.00000 -0.01025 -0.01013 2.92517 R3 2.09219 -0.00880 0.00000 -0.02613 -0.02613 2.06606 R4 2.93748 0.00091 0.00000 0.00466 0.00466 2.94214 R5 2.53482 -0.00474 0.00000 -0.01004 -0.01037 2.52445 R6 2.03748 0.00583 0.00000 0.01577 0.01577 2.05326 R7 2.86176 -0.00008 0.00000 -0.00165 -0.00179 2.85997 R8 2.03748 0.00583 0.00000 0.01577 0.01577 2.05325 R9 2.93522 -0.00284 0.00000 -0.01021 -0.01010 2.92513 R10 2.09221 -0.00880 0.00000 -0.02615 -0.02615 2.06606 R11 2.93748 0.00091 0.00000 0.00467 0.00467 2.94215 R12 2.94550 -0.00409 0.00000 -0.01631 -0.01614 2.92936 R13 2.72907 -0.00611 0.00000 -0.01556 -0.01560 2.71346 R14 2.09003 -0.00674 0.00000 -0.01994 -0.01994 2.07009 R15 2.72875 -0.00607 0.00000 -0.01543 -0.01548 2.71327 R16 2.09016 -0.00677 0.00000 -0.02005 -0.02005 2.07011 R17 2.08711 -0.00601 0.00000 -0.01771 -0.01771 2.06940 R18 2.92260 0.00290 0.00000 0.01420 0.01418 2.93678 R19 2.08391 -0.00318 0.00000 -0.00930 -0.00930 2.07460 R20 2.08714 -0.00602 0.00000 -0.01774 -0.01774 2.06940 R21 2.08385 -0.00316 0.00000 -0.00926 -0.00926 2.07459 R22 2.72128 -0.01404 0.00000 -0.03422 -0.03408 2.68720 R23 2.72112 -0.01401 0.00000 -0.03412 -0.03397 2.68714 R24 2.07523 -0.00352 0.00000 -0.01015 -0.01015 2.06508 R25 2.07688 -0.00301 0.00000 -0.00870 -0.00870 2.06817 A1 1.90135 -0.00119 0.00000 0.00091 0.00098 1.90233 A2 1.95862 0.00058 0.00000 0.00288 0.00279 1.96141 A3 1.87229 0.00145 0.00000 0.01380 0.01381 1.88610 A4 1.92716 -0.00051 0.00000 -0.01247 -0.01254 1.91462 A5 1.85045 0.00146 0.00000 0.00681 0.00670 1.85715 A6 1.94972 -0.00169 0.00000 -0.01087 -0.01084 1.93888 A7 2.00107 -0.00010 0.00000 -0.00592 -0.00588 1.99518 A8 2.07712 0.00460 0.00000 0.03015 0.03013 2.10725 A9 2.20500 -0.00451 0.00000 -0.02423 -0.02425 2.18075 A10 2.00108 -0.00009 0.00000 -0.00593 -0.00590 1.99519 A11 2.20504 -0.00451 0.00000 -0.02425 -0.02427 2.18077 A12 2.07706 0.00461 0.00000 0.03018 0.03016 2.10722 A13 1.90127 -0.00119 0.00000 0.00089 0.00095 1.90222 A14 1.95859 0.00058 0.00000 0.00289 0.00280 1.96139 A15 1.87240 0.00145 0.00000 0.01377 0.01378 1.88617 A16 1.92729 -0.00052 0.00000 -0.01253 -0.01261 1.91468 A17 1.85044 0.00146 0.00000 0.00685 0.00675 1.85718 A18 1.94963 -0.00169 0.00000 -0.01080 -0.01078 1.93885 A19 1.91423 0.00013 0.00000 -0.00343 -0.00354 1.91069 A20 1.94893 0.00292 0.00000 0.03662 0.03652 1.98545 A21 1.95574 -0.00292 0.00000 -0.03975 -0.04120 1.91454 A22 1.83186 -0.00146 0.00000 0.00244 0.00219 1.83406 A23 1.99410 -0.00024 0.00000 -0.02966 -0.03097 1.96313 A24 1.81337 0.00195 0.00000 0.04142 0.04221 1.85558 A25 1.91423 0.00013 0.00000 -0.00345 -0.00356 1.91067 A26 1.94929 0.00291 0.00000 0.03646 0.03636 1.98564 A27 1.95546 -0.00292 0.00000 -0.03963 -0.04107 1.91439 A28 1.83190 -0.00146 0.00000 0.00241 0.00217 1.83407 A29 1.99397 -0.00023 0.00000 -0.02955 -0.03086 1.96311 A30 1.81345 0.00194 0.00000 0.04134 0.04212 1.85557 A31 1.90662 0.00021 0.00000 0.00161 0.00167 1.90829 A32 1.91811 -0.00160 0.00000 -0.01079 -0.01080 1.90731 A33 1.92602 -0.00037 0.00000 -0.01056 -0.01061 1.91542 A34 1.92458 0.00121 0.00000 0.01302 0.01296 1.93754 A35 1.85315 -0.00005 0.00000 0.00522 0.00518 1.85832 A36 1.93432 0.00068 0.00000 0.00216 0.00205 1.93636 A37 1.91809 -0.00160 0.00000 -0.01079 -0.01080 1.90729 A38 1.90653 0.00021 0.00000 0.00164 0.00169 1.90822 A39 1.92612 -0.00037 0.00000 -0.01059 -0.01063 1.91549 A40 1.92452 0.00121 0.00000 0.01306 0.01300 1.93752 A41 1.93433 0.00068 0.00000 0.00217 0.00205 1.93638 A42 1.85322 -0.00005 0.00000 0.00518 0.00514 1.85836 A43 1.90014 -0.00073 0.00000 -0.01067 -0.01043 1.88970 A44 1.90018 -0.00075 0.00000 -0.01071 -0.01048 1.88971 A45 1.85483 0.00460 0.00000 0.02643 0.02611 1.88094 A46 1.87266 0.00102 0.00000 0.01712 0.01645 1.88911 A47 1.91531 0.00086 0.00000 0.00899 0.00871 1.92402 A48 1.87246 0.00104 0.00000 0.01727 0.01660 1.88906 A49 1.91539 0.00086 0.00000 0.00902 0.00874 1.92413 A50 2.02519 -0.00736 0.00000 -0.07067 -0.07065 1.95454 D1 0.98939 0.00082 0.00000 0.00809 0.00812 0.99750 D2 -2.15202 0.00088 0.00000 0.00582 0.00585 -2.14617 D3 3.12897 -0.00028 0.00000 -0.00519 -0.00526 3.12371 D4 -0.01244 -0.00022 0.00000 -0.00745 -0.00753 -0.01996 D5 -1.00641 -0.00104 0.00000 -0.00746 -0.00751 -1.01392 D6 2.13536 -0.00098 0.00000 -0.00972 -0.00977 2.12559 D7 -0.93830 -0.00086 0.00000 -0.00914 -0.00910 -0.94741 D8 1.08502 -0.00085 0.00000 0.01324 0.01337 1.09839 D9 3.11136 0.00159 0.00000 0.06325 0.06260 -3.10922 D10 -3.09670 -0.00043 0.00000 -0.00514 -0.00503 -3.10173 D11 -1.07338 -0.00043 0.00000 0.01724 0.01744 -1.05594 D12 0.95296 0.00201 0.00000 0.06725 0.06667 1.01963 D13 1.07166 0.00100 0.00000 0.01081 0.01095 1.08261 D14 3.09498 0.00101 0.00000 0.03319 0.03342 3.12841 D15 -1.16186 0.00345 0.00000 0.08320 0.08266 -1.07921 D16 0.95575 0.00017 0.00000 0.00505 0.00510 0.96085 D17 -1.15778 -0.00045 0.00000 -0.00535 -0.00522 -1.16300 D18 3.09421 -0.00029 0.00000 -0.00651 -0.00633 3.08787 D19 -1.07393 0.00014 0.00000 -0.00586 -0.00609 -1.08002 D20 3.09573 -0.00048 0.00000 -0.01627 -0.01641 3.07931 D21 1.06452 -0.00032 0.00000 -0.01743 -0.01752 1.04700 D22 3.10904 0.00081 0.00000 0.01116 0.01104 3.12007 D23 0.99551 0.00019 0.00000 0.00076 0.00071 0.99622 D24 -1.03569 0.00034 0.00000 -0.00040 -0.00040 -1.03609 D25 0.00001 0.00000 0.00000 -0.00010 -0.00010 -0.00009 D26 -3.14141 0.00006 0.00000 -0.00242 -0.00233 3.13944 D27 3.14140 -0.00007 0.00000 0.00237 0.00228 -3.13950 D28 -0.00002 0.00000 0.00000 0.00005 0.00005 0.00003 D29 -0.98949 -0.00082 0.00000 -0.00797 -0.00800 -0.99749 D30 -3.12915 0.00029 0.00000 0.00540 0.00547 -3.12369 D31 1.00630 0.00104 0.00000 0.00760 0.00765 1.01395 D32 2.15194 -0.00089 0.00000 -0.00584 -0.00587 2.14607 D33 0.01228 0.00023 0.00000 0.00752 0.00759 0.01988 D34 -2.13545 0.00098 0.00000 0.00973 0.00977 -2.12568 D35 0.93861 0.00086 0.00000 0.00932 0.00927 0.94789 D36 -1.08446 0.00085 0.00000 -0.01319 -0.01333 -1.09779 D37 -3.11065 -0.00160 0.00000 -0.06334 -0.06269 3.10984 D38 3.09699 0.00044 0.00000 0.00527 0.00516 3.10215 D39 1.07392 0.00043 0.00000 -0.01724 -0.01745 1.05647 D40 -0.95227 -0.00202 0.00000 -0.06739 -0.06681 -1.01909 D41 -1.07142 -0.00099 0.00000 -0.01061 -0.01076 -1.08217 D42 -3.09449 -0.00100 0.00000 -0.03312 -0.03336 -3.12785 D43 1.16250 -0.00346 0.00000 -0.08327 -0.08273 1.07978 D44 1.15832 0.00045 0.00000 0.00526 0.00513 1.16345 D45 -0.95536 -0.00017 0.00000 -0.00508 -0.00513 -0.96049 D46 -3.09375 0.00029 0.00000 0.00647 0.00629 -3.08746 D47 -3.09524 0.00047 0.00000 0.01615 0.01630 -3.07895 D48 1.07427 -0.00015 0.00000 0.00581 0.00604 1.08030 D49 -1.06413 0.00032 0.00000 0.01736 0.01746 -1.04667 D50 -0.99493 -0.00019 0.00000 -0.00089 -0.00084 -0.99577 D51 -3.10861 -0.00081 0.00000 -0.01123 -0.01110 -3.11971 D52 1.03618 -0.00034 0.00000 0.00032 0.00032 1.03650 D53 -0.00021 -0.00001 0.00000 -0.00013 -0.00013 -0.00033 D54 -2.09663 -0.00268 0.00000 -0.04277 -0.04264 -2.13927 D55 2.21175 -0.00401 0.00000 -0.07950 -0.07915 2.13260 D56 2.09577 0.00267 0.00000 0.04273 0.04260 2.13838 D57 -0.00065 0.00000 0.00000 0.00009 0.00009 -0.00056 D58 -1.97546 -0.00133 0.00000 -0.03664 -0.03642 -2.01188 D59 -2.21265 0.00401 0.00000 0.07952 0.07917 -2.13348 D60 1.97412 0.00134 0.00000 0.03687 0.03666 2.01077 D61 -0.00069 0.00001 0.00000 0.00015 0.00015 -0.00055 D62 1.81377 0.00154 0.00000 0.03099 0.03110 1.84487 D63 -0.25900 0.00074 0.00000 0.01448 0.01422 -0.24478 D64 -2.35815 0.00076 0.00000 0.02800 0.02876 -2.32939 D65 -1.81288 -0.00154 0.00000 -0.03105 -0.03116 -1.84404 D66 0.26009 -0.00074 0.00000 -0.01465 -0.01439 0.24571 D67 2.35915 -0.00077 0.00000 -0.02809 -0.02885 2.33030 D68 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D69 2.10243 0.00000 0.00000 0.00344 0.00338 2.10581 D70 -2.13385 0.00110 0.00000 0.01922 0.01921 -2.11464 D71 -2.10310 0.00000 0.00000 -0.00339 -0.00333 -2.10643 D72 -0.00042 0.00000 0.00000 0.00005 0.00005 -0.00037 D73 2.04649 0.00110 0.00000 0.01584 0.01589 2.06237 D74 2.13323 -0.00110 0.00000 -0.01919 -0.01918 2.11405 D75 -2.04727 -0.00109 0.00000 -0.01576 -0.01581 -2.06307 D76 -0.00036 0.00000 0.00000 0.00003 0.00003 -0.00033 D77 0.42585 0.00031 0.00000 -0.01716 -0.01700 0.40885 D78 2.42467 0.00416 0.00000 0.02311 0.02352 2.44818 D79 -1.64405 -0.00378 0.00000 -0.04762 -0.04778 -1.69183 D80 -0.42632 -0.00030 0.00000 0.01724 0.01708 -0.40924 D81 -2.42527 -0.00414 0.00000 -0.02293 -0.02333 -2.44861 D82 1.64353 0.00378 0.00000 0.04768 0.04784 1.69137 Item Value Threshold Converged? Maximum Force 0.014042 0.000450 NO RMS Force 0.002962 0.000300 NO Maximum Displacement 0.176623 0.001800 NO RMS Displacement 0.031866 0.001200 NO Predicted change in Energy=-4.139855D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729341 1.291076 0.110807 2 6 0 0.621883 0.667419 1.485577 3 6 0 0.622092 -0.668463 1.485125 4 6 0 0.729622 -1.291157 0.109929 5 6 0 -0.435156 -0.774952 -0.769193 6 6 0 -0.435163 0.775200 -0.768909 7 1 0 0.708873 -2.383712 0.144915 8 1 0 0.708278 2.383603 0.146502 9 6 0 2.041614 -0.776697 -0.551891 10 1 0 2.903322 -1.169592 -0.002082 11 6 0 2.041549 0.777381 -0.551163 12 1 0 2.119656 -1.168666 -1.574391 13 1 0 2.903029 1.169814 -0.000664 14 1 0 2.119899 1.170326 -1.573259 15 1 0 0.554272 1.289510 2.373830 16 1 0 0.554650 -1.291194 2.372940 17 8 0 -1.734511 -1.148711 -0.285670 18 8 0 -1.734695 1.148757 -0.286012 19 1 0 -0.349985 -1.193602 -1.777894 20 1 0 -0.349443 1.194208 -1.777427 21 6 0 -2.343322 0.000078 0.290291 22 1 0 -3.401277 -0.000013 0.016561 23 1 0 -2.200835 0.000187 1.375407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513436 0.000000 3 C 2.395839 1.335882 0.000000 4 C 2.582233 2.395837 1.513432 0.000000 5 C 2.529609 2.877803 2.492200 1.547911 0.000000 6 C 1.547933 2.492322 2.877954 2.529607 1.550152 7 H 3.675003 3.333818 2.178480 1.093312 2.175432 8 H 1.093313 2.178502 3.333833 3.675004 3.481724 9 C 2.537107 2.872696 2.485194 1.556919 2.486284 10 H 3.285396 3.285225 2.768921 2.179976 3.448135 11 C 1.556912 2.485126 2.872593 2.537133 2.931099 12 H 3.289863 3.870134 3.442897 2.187266 2.707475 13 H 2.179919 2.768563 3.284738 3.285165 3.939064 14 H 2.187306 3.442884 3.870179 3.290120 3.310428 15 H 2.269786 1.086537 2.151292 3.437418 3.888388 16 H 3.437423 2.151302 1.086535 2.269765 3.334549 17 O 3.490032 3.462403 2.986626 2.499748 1.435902 18 O 2.499839 2.987252 3.463187 3.490388 2.371270 19 H 3.302387 3.880486 3.444996 2.176911 1.095445 20 H 2.176829 3.445021 3.880421 3.302049 2.213927 21 C 3.337686 3.265960 3.266230 3.338084 2.316091 22 H 4.328718 4.334661 4.334859 4.328983 3.164777 23 H 3.442607 2.902597 2.903110 3.443338 2.884054 6 7 8 9 10 6 C 0.000000 7 H 3.481755 0.000000 8 H 2.175407 4.767315 0.000000 9 C 2.930853 2.200962 3.500433 0.000000 10 H 3.939000 2.512231 4.179174 1.095079 0.000000 11 C 2.486266 3.500437 2.200976 1.554078 2.198829 12 H 3.309761 2.534297 4.191906 1.097833 1.756784 13 H 3.448107 4.178883 2.512343 2.198816 2.339407 14 H 2.707664 4.192172 2.534224 2.200050 2.925332 15 H 3.334713 4.299364 2.486312 3.878304 4.148516 16 H 3.888564 2.486257 4.299390 3.321205 3.342421 17 O 2.371341 2.771418 4.316391 3.803733 4.646542 18 O 1.435799 4.316835 2.771287 4.247184 5.192934 19 H 2.213930 2.496945 4.197572 2.719676 3.706493 20 H 1.095455 4.197254 2.496986 3.332200 4.395439 21 C 2.315986 3.875498 3.874807 4.532142 5.383390 22 H 3.164768 4.753086 4.752574 5.527335 6.412194 23 H 2.883806 3.957711 3.956491 4.724023 5.414635 11 12 13 14 15 11 C 0.000000 12 H 2.200045 0.000000 13 H 1.095079 2.925539 0.000000 14 H 1.097828 2.338992 1.756800 0.000000 15 H 3.321122 4.907292 3.342037 4.247930 0.000000 16 H 3.878176 4.248021 4.147944 4.907298 2.580704 17 O 4.247229 4.063964 5.192645 4.678921 4.272750 18 O 3.803715 4.678290 4.646542 4.063911 3.511971 19 H 3.333029 2.478137 4.396178 3.424961 4.921417 20 H 2.719249 3.423572 3.706218 2.477884 4.249555 21 C 4.532035 4.976060 5.383041 4.976208 3.794710 22 H 5.527297 5.863240 6.411947 5.863498 4.781836 23 H 4.723719 5.360426 5.413965 5.360280 3.201533 16 17 18 19 20 16 H 0.000000 17 O 3.511234 0.000000 18 O 4.273697 2.297468 0.000000 19 H 4.249389 2.036089 3.103188 0.000000 20 H 4.921397 3.103711 2.036002 2.387810 0.000000 21 C 3.795135 1.422005 1.421976 3.110571 3.110780 22 H 4.782157 2.046694 2.046636 3.735653 3.736074 23 H 3.202410 2.072824 2.072876 3.846307 3.846257 21 22 23 21 C 0.000000 22 H 1.092793 0.000000 23 H 1.094431 1.813153 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 -0.730526 -1.291075 0.104284 2 6 0 -0.631079 -0.667314 1.479609 3 6 0 -0.631312 0.668568 1.479056 4 6 0 -0.730851 1.291157 0.103211 5 6 0 0.439031 0.774910 -0.769080 6 6 0 0.439067 -0.775242 -0.768681 7 1 0 -0.710327 2.383715 0.138236 8 1 0 -0.709649 -2.383599 0.140183 9 6 0 -2.038960 0.776622 -0.566191 10 1 0 -2.903861 1.169541 -0.021434 11 6 0 -2.038870 -0.777456 -0.565347 12 1 0 -2.111061 1.168513 -1.589157 13 1 0 -2.903530 -1.169866 -0.019840 14 1 0 -2.111265 -1.170479 -1.587853 15 1 0 -0.568624 -1.289338 2.368287 16 1 0 -0.569047 1.291366 2.367202 17 8 0 1.735544 1.148731 -0.278034 18 8 0 1.735775 -1.148737 -0.278204 19 1 0 0.359722 1.193483 -1.778291 20 1 0 0.359224 -1.194327 -1.777649 21 6 0 2.341016 -0.000003 0.301545 22 1 0 3.400546 0.000089 0.033974 23 1 0 2.192219 -0.000034 1.385813 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0391377 1.1590986 1.0567516 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.1562287364 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.05D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 2\Endo\endo_products_B3lyp_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000038 0.003059 -0.000005 Ang= 0.35 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585293571 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0093 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 0.000115817 0.000418890 0.000885265 2 6 -0.000043612 0.003881608 -0.001274463 3 6 -0.000043012 -0.003881405 -0.001278478 4 6 0.000126873 -0.000417179 0.000885092 5 6 -0.005364556 -0.002334292 0.001626874 6 6 -0.005323848 0.002320019 0.001598285 7 1 0.000083243 -0.000378507 -0.000028056 8 1 0.000086852 0.000378654 -0.000025414 9 6 0.000740857 -0.001043831 -0.000626778 10 1 -0.000692210 0.000213848 0.000189143 11 6 0.000742408 0.001041482 -0.000618064 12 1 -0.000555618 0.000228048 0.000033760 13 1 -0.000690033 -0.000213980 0.000185043 14 1 -0.000557259 -0.000226929 0.000031966 15 1 -0.000088325 -0.001078349 0.000855696 16 1 -0.000088840 0.001079400 0.000858377 17 8 0.003084894 0.005481194 0.001053845 18 8 0.003055453 -0.005457361 0.001079465 19 1 0.001187992 0.000406843 -0.000781102 20 1 0.001180921 -0.000409869 -0.000775634 21 6 0.007267541 -0.000013741 -0.008436017 22 1 -0.002182708 0.000000650 0.002028215 23 1 -0.002042829 0.000004807 0.002532980 ------------------------------------------------------------------- Cartesian Forces: Max 0.008436017 RMS 0.002243373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005063899 RMS 0.000915731 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.40D-03 DEPred=-4.14D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3502D-01 Trust test= 1.06D+00 RLast= 3.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00626 0.01177 0.01313 0.01619 Eigenvalues --- 0.01863 0.01959 0.02899 0.03153 0.03704 Eigenvalues --- 0.04214 0.04485 0.04571 0.04869 0.04893 Eigenvalues --- 0.04934 0.05012 0.05472 0.06583 0.07022 Eigenvalues --- 0.07455 0.07570 0.07730 0.07739 0.08343 Eigenvalues --- 0.08369 0.08823 0.09278 0.09749 0.10088 Eigenvalues --- 0.11664 0.12082 0.12382 0.15459 0.16000 Eigenvalues --- 0.16860 0.18496 0.20632 0.23437 0.24217 Eigenvalues --- 0.25528 0.25744 0.27030 0.27416 0.28051 Eigenvalues --- 0.30102 0.31991 0.32904 0.32980 0.33024 Eigenvalues --- 0.33186 0.33194 0.33359 0.33381 0.33847 Eigenvalues --- 0.34372 0.34768 0.35896 0.36214 0.36247 Eigenvalues --- 0.38953 0.39031 0.51773 RFO step: Lambda=-5.06514517D-04 EMin= 3.65846323D-03 Quartic linear search produced a step of 0.17059. Iteration 1 RMS(Cart)= 0.00720323 RMS(Int)= 0.00008170 Iteration 2 RMS(Cart)= 0.00005027 RMS(Int)= 0.00006316 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85998 -0.00047 -0.00030 -0.00169 -0.00201 2.85797 R2 2.92517 -0.00014 -0.00173 0.00077 -0.00094 2.92423 R3 2.06606 0.00038 -0.00446 0.00411 -0.00034 2.06572 R4 2.94214 -0.00007 0.00079 -0.00102 -0.00023 2.94191 R5 2.52445 0.00256 -0.00177 0.00621 0.00438 2.52883 R6 2.05326 0.00009 0.00269 -0.00139 0.00130 2.05456 R7 2.85997 -0.00047 -0.00030 -0.00167 -0.00200 2.85797 R8 2.05325 0.00009 0.00269 -0.00139 0.00130 2.05456 R9 2.92513 -0.00014 -0.00172 0.00077 -0.00093 2.92420 R10 2.06606 0.00038 -0.00446 0.00412 -0.00034 2.06572 R11 2.94215 -0.00008 0.00080 -0.00104 -0.00024 2.94191 R12 2.92936 0.00011 -0.00275 0.00524 0.00249 2.93185 R13 2.71346 -0.00506 -0.00266 -0.01315 -0.01582 2.69764 R14 2.07009 0.00066 -0.00340 0.00444 0.00104 2.07113 R15 2.71327 -0.00503 -0.00264 -0.01303 -0.01569 2.69758 R16 2.07011 0.00065 -0.00342 0.00443 0.00101 2.07112 R17 2.06940 -0.00053 -0.00302 0.00003 -0.00300 2.06640 R18 2.93678 0.00114 0.00242 0.00262 0.00504 2.94182 R19 2.07460 -0.00015 -0.00159 0.00046 -0.00113 2.07348 R20 2.06940 -0.00053 -0.00303 0.00003 -0.00300 2.06640 R21 2.07459 -0.00015 -0.00158 0.00046 -0.00112 2.07348 R22 2.68720 -0.00399 -0.00581 -0.00938 -0.01514 2.67206 R23 2.68714 -0.00399 -0.00580 -0.00937 -0.01512 2.67203 R24 2.06508 0.00160 -0.00173 0.00661 0.00488 2.06996 R25 2.06817 0.00225 -0.00148 0.00870 0.00722 2.07539 A1 1.90233 -0.00002 0.00017 -0.00150 -0.00131 1.90102 A2 1.96141 -0.00001 0.00048 0.00272 0.00317 1.96458 A3 1.88610 0.00029 0.00236 0.00011 0.00245 1.88855 A4 1.91462 0.00035 -0.00214 0.00410 0.00195 1.91657 A5 1.85715 -0.00084 0.00114 -0.00787 -0.00675 1.85040 A6 1.93888 0.00019 -0.00185 0.00174 -0.00011 1.93877 A7 1.99518 -0.00003 -0.00100 0.00279 0.00179 1.99697 A8 2.10725 0.00143 0.00514 0.00587 0.01101 2.11826 A9 2.18075 -0.00140 -0.00414 -0.00866 -0.01280 2.16795 A10 1.99519 -0.00003 -0.00101 0.00279 0.00179 1.99698 A11 2.18077 -0.00140 -0.00414 -0.00868 -0.01282 2.16795 A12 2.10722 0.00143 0.00515 0.00589 0.01103 2.11826 A13 1.90222 -0.00002 0.00016 -0.00147 -0.00129 1.90093 A14 1.96139 -0.00001 0.00048 0.00273 0.00319 1.96458 A15 1.88617 0.00029 0.00235 0.00011 0.00245 1.88862 A16 1.91468 0.00035 -0.00215 0.00407 0.00190 1.91659 A17 1.85718 -0.00084 0.00115 -0.00789 -0.00676 1.85042 A18 1.93885 0.00019 -0.00184 0.00175 -0.00009 1.93876 A19 1.91069 0.00037 -0.00060 0.00247 0.00185 1.91254 A20 1.98545 0.00006 0.00623 -0.00597 0.00025 1.98570 A21 1.91454 -0.00037 -0.00703 0.00025 -0.00705 1.90749 A22 1.83406 -0.00065 0.00037 -0.00265 -0.00234 1.83172 A23 1.96313 -0.00019 -0.00528 -0.00183 -0.00735 1.95577 A24 1.85558 0.00078 0.00720 0.00753 0.01489 1.87047 A25 1.91067 0.00037 -0.00061 0.00247 0.00185 1.91252 A26 1.98564 0.00006 0.00620 -0.00600 0.00020 1.98584 A27 1.91439 -0.00037 -0.00701 0.00029 -0.00699 1.90740 A28 1.83407 -0.00065 0.00037 -0.00265 -0.00234 1.83173 A29 1.96311 -0.00019 -0.00526 -0.00183 -0.00733 1.95578 A30 1.85557 0.00078 0.00719 0.00752 0.01486 1.87043 A31 1.90829 -0.00025 0.00028 -0.00368 -0.00339 1.90490 A32 1.90731 0.00017 -0.00184 0.00313 0.00128 1.90859 A33 1.91542 -0.00019 -0.00181 -0.00204 -0.00386 1.91156 A34 1.93754 -0.00001 0.00221 -0.00104 0.00116 1.93870 A35 1.85832 0.00031 0.00088 0.00500 0.00587 1.86420 A36 1.93636 -0.00003 0.00035 -0.00148 -0.00115 1.93522 A37 1.90729 0.00017 -0.00184 0.00315 0.00130 1.90859 A38 1.90822 -0.00025 0.00029 -0.00365 -0.00336 1.90487 A39 1.91549 -0.00019 -0.00181 -0.00207 -0.00389 1.91160 A40 1.93752 -0.00001 0.00222 -0.00104 0.00117 1.93869 A41 1.93638 -0.00003 0.00035 -0.00148 -0.00115 1.93522 A42 1.85836 0.00031 0.00088 0.00499 0.00585 1.86421 A43 1.88970 0.00053 -0.00178 0.00362 0.00190 1.89160 A44 1.88971 0.00052 -0.00179 0.00360 0.00186 1.89157 A45 1.88094 0.00033 0.00445 -0.00020 0.00417 1.88511 A46 1.88911 0.00062 0.00281 0.00623 0.00885 1.89796 A47 1.92402 0.00047 0.00149 0.00400 0.00540 1.92942 A48 1.88906 0.00062 0.00283 0.00620 0.00884 1.89790 A49 1.92413 0.00046 0.00149 0.00393 0.00533 1.92946 A50 1.95454 -0.00240 -0.01205 -0.01942 -0.03146 1.92309 D1 0.99750 -0.00044 0.00138 -0.00407 -0.00269 0.99481 D2 -2.14617 -0.00042 0.00100 -0.00294 -0.00194 -2.14811 D3 3.12371 -0.00002 -0.00090 0.00187 0.00096 3.12467 D4 -0.01996 0.00000 -0.00128 0.00301 0.00171 -0.01825 D5 -1.01392 0.00041 -0.00128 0.00594 0.00465 -1.00927 D6 2.12559 0.00043 -0.00167 0.00707 0.00541 2.13100 D7 -0.94741 0.00020 -0.00155 0.00408 0.00254 -0.94486 D8 1.09839 -0.00033 0.00228 -0.00132 0.00097 1.09936 D9 -3.10922 0.00044 0.01068 0.00453 0.01509 -3.09413 D10 -3.10173 0.00000 -0.00086 -0.00098 -0.00181 -3.10354 D11 -1.05594 -0.00053 0.00298 -0.00639 -0.00338 -1.05932 D12 1.01963 0.00024 0.01137 -0.00053 0.01074 1.03037 D13 1.08261 0.00008 0.00187 -0.00070 0.00120 1.08381 D14 3.12841 -0.00046 0.00570 -0.00611 -0.00037 3.12804 D15 -1.07921 0.00031 0.01410 -0.00025 0.01375 -1.06546 D16 0.96085 -0.00026 0.00087 -0.00559 -0.00472 0.95613 D17 -1.16300 -0.00020 -0.00089 -0.00399 -0.00486 -1.16786 D18 3.08787 -0.00032 -0.00108 -0.00673 -0.00778 3.08010 D19 -1.08002 0.00006 -0.00104 0.00015 -0.00093 -1.08095 D20 3.07931 0.00012 -0.00280 0.00175 -0.00107 3.07824 D21 1.04700 0.00000 -0.00299 -0.00098 -0.00399 1.04301 D22 3.12007 0.00004 0.00188 -0.00098 0.00087 3.12095 D23 0.99622 0.00010 0.00012 0.00062 0.00073 0.99695 D24 -1.03609 -0.00001 -0.00007 -0.00211 -0.00219 -1.03828 D25 -0.00009 0.00000 -0.00002 0.00007 0.00005 -0.00004 D26 3.13944 0.00003 -0.00040 0.00119 0.00080 3.14024 D27 -3.13950 -0.00003 0.00039 -0.00114 -0.00076 -3.14026 D28 0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00002 D29 -0.99749 0.00044 -0.00136 0.00402 0.00265 -0.99484 D30 -3.12369 0.00003 0.00093 -0.00192 -0.00097 -3.12465 D31 1.01395 -0.00041 0.00130 -0.00600 -0.00469 1.00925 D32 2.14607 0.00042 -0.00100 0.00296 0.00196 2.14803 D33 0.01988 0.00001 0.00130 -0.00297 -0.00166 0.01821 D34 -2.12568 -0.00043 0.00167 -0.00706 -0.00539 -2.13107 D35 0.94789 -0.00020 0.00158 -0.00426 -0.00269 0.94520 D36 -1.09779 0.00033 -0.00227 0.00113 -0.00116 -1.09895 D37 3.10984 -0.00044 -0.01070 -0.00474 -0.01531 3.09453 D38 3.10215 0.00000 0.00088 0.00081 0.00167 3.10382 D39 1.05647 0.00053 -0.00298 0.00621 0.00320 1.05968 D40 -1.01909 -0.00024 -0.01140 0.00034 -0.01095 -1.03003 D41 -1.08217 -0.00008 -0.00183 0.00052 -0.00135 -1.08352 D42 -3.12785 0.00046 -0.00569 0.00591 0.00018 -3.12767 D43 1.07978 -0.00031 -0.01411 0.00004 -0.01397 1.06581 D44 1.16345 0.00020 0.00087 0.00388 0.00473 1.16818 D45 -0.96049 0.00027 -0.00088 0.00551 0.00462 -0.95586 D46 -3.08746 0.00032 0.00107 0.00662 0.00767 -3.07980 D47 -3.07895 -0.00012 0.00278 -0.00185 0.00096 -3.07799 D48 1.08030 -0.00006 0.00103 -0.00022 0.00085 1.08115 D49 -1.04667 0.00000 0.00298 0.00090 0.00389 -1.04278 D50 -0.99577 -0.00011 -0.00014 -0.00076 -0.00089 -0.99667 D51 -3.11971 -0.00004 -0.00189 0.00087 -0.00100 -3.12071 D52 1.03650 0.00001 0.00005 0.00199 0.00204 1.03855 D53 -0.00033 0.00000 -0.00002 0.00013 0.00010 -0.00023 D54 -2.13927 0.00012 -0.00727 0.00750 0.00025 -2.13902 D55 2.13260 -0.00034 -0.01350 0.00102 -0.01242 2.12018 D56 2.13838 -0.00012 0.00727 -0.00722 0.00003 2.13840 D57 -0.00056 0.00000 0.00002 0.00016 0.00017 -0.00039 D58 -2.01188 -0.00045 -0.00621 -0.00633 -0.01250 -2.02437 D59 -2.13348 0.00034 0.01351 -0.00072 0.01272 -2.12076 D60 2.01077 0.00045 0.00625 0.00666 0.01287 2.02364 D61 -0.00055 0.00000 0.00002 0.00017 0.00020 -0.00035 D62 1.84487 0.00018 0.00531 -0.00017 0.00515 1.85001 D63 -0.24478 0.00013 0.00243 0.00191 0.00428 -0.24050 D64 -2.32939 0.00029 0.00491 0.00172 0.00678 -2.32262 D65 -1.84404 -0.00018 -0.00532 -0.00008 -0.00540 -1.84944 D66 0.24571 -0.00013 -0.00245 -0.00217 -0.00457 0.24114 D67 2.33030 -0.00029 -0.00492 -0.00199 -0.00706 2.32325 D68 -0.00025 0.00000 0.00000 0.00007 0.00007 -0.00018 D69 2.10581 -0.00021 0.00058 -0.00308 -0.00252 2.10329 D70 -2.11464 0.00015 0.00328 0.00153 0.00480 -2.10983 D71 -2.10643 0.00021 -0.00057 0.00327 0.00272 -2.10371 D72 -0.00037 0.00000 0.00001 0.00012 0.00013 -0.00024 D73 2.06237 0.00036 0.00271 0.00473 0.00745 2.06982 D74 2.11405 -0.00015 -0.00327 -0.00136 -0.00463 2.10942 D75 -2.06307 -0.00036 -0.00270 -0.00451 -0.00722 -2.07029 D76 -0.00033 0.00000 0.00001 0.00010 0.00010 -0.00023 D77 0.40885 -0.00004 -0.00290 -0.00322 -0.00610 0.40274 D78 2.44818 0.00119 0.00401 0.00724 0.01137 2.45955 D79 -1.69183 -0.00108 -0.00815 -0.01023 -0.01844 -1.71027 D80 -0.40924 0.00005 0.00291 0.00334 0.00623 -0.40301 D81 -2.44861 -0.00119 -0.00398 -0.00715 -0.01124 -2.45985 D82 1.69137 0.00109 0.00816 0.01039 0.01861 1.70998 Item Value Threshold Converged? Maximum Force 0.005064 0.000450 NO RMS Force 0.000916 0.000300 NO Maximum Displacement 0.029575 0.001800 NO RMS Displacement 0.007217 0.001200 NO Predicted change in Energy=-3.569582D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729074 1.294282 0.114153 2 6 0 0.621908 0.668616 1.486860 3 6 0 0.622049 -0.669585 1.486417 4 6 0 0.729298 -1.294328 0.113295 5 6 0 -0.433526 -0.775570 -0.766046 6 6 0 -0.433552 0.775900 -0.765700 7 1 0 0.709616 -2.386766 0.146846 8 1 0 0.709179 2.386696 0.148414 9 6 0 2.036987 -0.778059 -0.555293 10 1 0 2.898582 -1.171549 -0.008898 11 6 0 2.036928 0.778687 -0.554634 12 1 0 2.104669 -1.168688 -1.578404 13 1 0 2.898367 1.171764 -0.007696 14 1 0 2.104817 1.170193 -1.577396 15 1 0 0.553065 1.279652 2.383497 16 1 0 0.553316 -1.281228 2.382647 17 8 0 -1.726525 -1.143963 -0.286172 18 8 0 -1.726717 1.144038 -0.286174 19 1 0 -0.334335 -1.186932 -1.777059 20 1 0 -0.334024 1.187720 -1.776488 21 6 0 -2.334363 -0.000004 0.280627 22 1 0 -3.397879 -0.000058 0.018361 23 1 0 -2.213242 -0.000014 1.372176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512371 0.000000 3 C 2.398195 1.338202 0.000000 4 C 2.588611 2.398200 1.512373 0.000000 5 C 2.531932 2.876665 2.489792 1.547420 0.000000 6 C 1.547437 2.489886 2.876761 2.531935 1.551470 7 H 3.681245 3.337468 2.179640 1.093130 2.176257 8 H 1.093131 2.179645 3.337469 3.681246 3.484529 9 C 2.540353 2.875014 2.486442 1.556789 2.479487 10 H 3.286674 3.287361 2.769573 2.176189 3.439915 11 C 1.556791 2.486382 2.874938 2.540358 2.926355 12 H 3.289869 3.869123 3.440988 2.183867 2.693863 13 H 2.176163 2.769317 3.287029 3.286504 3.933028 14 H 2.183897 3.440968 3.869152 3.290039 3.299617 15 H 2.276206 1.087226 2.146866 3.436604 3.888048 16 H 3.436598 2.146865 1.087225 2.276203 3.338235 17 O 3.483571 3.456042 2.980421 2.492639 1.427529 18 O 2.492739 2.980892 3.456590 3.483851 2.363793 19 H 3.296051 3.874356 3.439855 2.171702 1.095995 20 H 2.171649 3.439872 3.874301 3.295830 2.210295 21 C 3.329796 3.262146 3.262307 3.330060 2.304390 22 H 4.326226 4.331547 4.331660 4.326400 3.162926 23 H 3.451819 2.915184 2.915519 3.452328 2.888057 6 7 8 9 10 6 C 0.000000 7 H 3.484541 0.000000 8 H 2.176259 4.773462 0.000000 9 C 2.926195 2.200647 3.503420 0.000000 10 H 3.932991 2.508501 4.180829 1.093494 0.000000 11 C 2.479481 3.503416 2.200656 1.556746 2.200840 12 H 3.299163 2.531081 4.191664 1.097237 1.758880 13 H 3.439907 4.180627 2.508579 2.200829 2.343313 14 H 2.694000 4.191844 2.531028 2.201132 2.928140 15 H 3.338356 4.297643 2.499102 3.882355 4.151311 16 H 3.888158 2.499090 4.297645 3.329557 3.351386 17 O 2.363811 2.768907 4.311273 3.790822 4.633493 18 O 1.427497 4.311589 2.768873 4.234660 5.179982 19 H 2.210294 2.496166 4.191323 2.698714 3.684886 20 H 1.095990 4.191103 2.496210 3.313201 4.374959 21 C 2.304324 3.870445 3.870008 4.518056 5.370294 22 H 3.162925 4.752304 4.751992 5.520156 6.404573 23 H 2.887881 3.967508 3.966677 4.731272 5.423154 11 12 13 14 15 11 C 0.000000 12 H 2.201128 0.000000 13 H 1.093493 2.928275 0.000000 14 H 1.097236 2.338882 1.758886 0.000000 15 H 3.329479 4.909022 3.351102 4.255418 0.000000 16 H 3.882264 4.255501 4.150924 4.909028 2.560880 17 O 4.234647 4.043331 5.179745 4.658515 4.265861 18 O 3.790855 4.658120 4.633543 4.043340 3.513252 19 H 3.313740 2.447149 4.375437 3.397848 4.917493 20 H 2.698453 3.396928 3.684729 2.447017 4.254509 21 C 4.517987 4.952456 5.370068 4.952568 3.794315 22 H 5.520135 5.847511 6.404416 5.847700 4.779276 23 H 4.731059 5.358738 5.422698 5.358638 3.211350 16 17 18 19 20 16 H 0.000000 17 O 3.512707 0.000000 18 O 4.266506 2.288001 0.000000 19 H 4.254406 2.040290 3.097561 0.000000 20 H 4.917467 3.097878 2.040230 2.374652 0.000000 21 C 3.794564 1.413991 1.413976 3.105315 3.105441 22 H 4.779454 2.048092 2.048042 3.743996 3.744263 23 H 3.211915 2.072590 2.072604 3.854445 3.854382 21 22 23 21 C 0.000000 22 H 1.095376 0.000000 23 H 1.098249 1.798939 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 -0.728798 -1.294281 0.107520 2 6 0 -0.629735 -0.668695 1.480872 3 6 0 -0.629882 0.669506 1.480508 4 6 0 -0.729034 1.294330 0.106814 5 6 0 0.438960 0.775631 -0.765684 6 6 0 0.438994 -0.775839 -0.765430 7 1 0 -0.709557 2.386765 0.140545 8 1 0 -0.709099 -2.386696 0.141833 9 6 0 -2.032753 0.778092 -0.569506 10 1 0 -2.897558 1.171544 -0.028179 11 6 0 -2.032688 -0.778654 -0.568939 12 1 0 -2.094402 1.168781 -1.592976 13 1 0 -2.897335 -1.171769 -0.027115 14 1 0 -2.094541 -1.170101 -1.592106 15 1 0 -0.566177 -1.279784 2.377863 16 1 0 -0.566440 1.281096 2.377163 17 8 0 1.729104 1.144003 -0.278170 18 8 0 1.729311 -1.143998 -0.278307 19 1 0 0.345731 1.187052 -1.777241 20 1 0 0.345432 -1.187600 -1.776811 21 6 0 2.333596 0.000014 0.292136 22 1 0 3.398639 0.000090 0.036147 23 1 0 2.206038 -0.000040 1.382952 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0388102 1.1641884 1.0614356 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1301506505 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 2\Endo\endo_products_B3lyp_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000059 -0.000112 0.000007 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585670511 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0092 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 0.000285231 -0.000620237 0.000756829 2 6 0.000152420 0.001025055 -0.000227055 3 6 0.000157421 -0.001026523 -0.000227189 4 6 0.000287598 0.000622877 0.000758015 5 6 -0.001299112 -0.001194512 0.000416344 6 6 -0.001281525 0.001191767 0.000408645 7 1 -0.000009194 -0.000483502 0.000035134 8 1 -0.000007905 0.000482760 0.000035472 9 6 -0.000022085 0.000313513 -0.000028180 10 1 0.000458442 0.000082728 0.000175129 11 6 -0.000021660 -0.000313561 -0.000029460 12 1 0.000017489 0.000056778 -0.000164573 13 1 0.000459250 -0.000081990 0.000174305 14 1 0.000016454 -0.000056817 -0.000164462 15 1 -0.000026827 -0.000408639 -0.000181038 16 1 -0.000026326 0.000408741 -0.000180412 17 8 0.001061194 0.000989090 -0.000149722 18 8 0.001060100 -0.000982625 -0.000140204 19 1 -0.000098528 -0.000151866 -0.000567770 20 1 -0.000100835 0.000151547 -0.000570240 21 6 -0.000248519 -0.000003305 -0.000770320 22 1 -0.000703670 -0.000001429 -0.000118422 23 1 -0.000109413 0.000000149 0.000759172 ------------------------------------------------------------------- Cartesian Forces: Max 0.001299112 RMS 0.000527307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000838601 RMS 0.000254533 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.77D-04 DEPred=-3.57D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.59D-02 DXNew= 8.4853D-01 2.5778D-01 Trust test= 1.06D+00 RLast= 8.59D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01163 0.01269 0.01620 Eigenvalues --- 0.01843 0.01963 0.02915 0.03161 0.03711 Eigenvalues --- 0.04252 0.04478 0.04623 0.04843 0.04889 Eigenvalues --- 0.04941 0.05010 0.05487 0.06542 0.06947 Eigenvalues --- 0.07467 0.07569 0.07740 0.07809 0.08304 Eigenvalues --- 0.08389 0.08821 0.09075 0.09864 0.10130 Eigenvalues --- 0.11743 0.12149 0.12375 0.14945 0.16000 Eigenvalues --- 0.16847 0.18518 0.20502 0.23417 0.24225 Eigenvalues --- 0.25539 0.25597 0.27291 0.27647 0.28066 Eigenvalues --- 0.30088 0.32570 0.32904 0.33024 0.33094 Eigenvalues --- 0.33183 0.33194 0.33357 0.33381 0.33846 Eigenvalues --- 0.34073 0.35489 0.35889 0.36214 0.36475 Eigenvalues --- 0.37854 0.39042 0.51521 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.20981885D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07297 -0.07297 Iteration 1 RMS(Cart)= 0.00575581 RMS(Int)= 0.00002407 Iteration 2 RMS(Cart)= 0.00002854 RMS(Int)= 0.00000539 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85797 -0.00049 -0.00015 -0.00169 -0.00184 2.85613 R2 2.92423 0.00083 -0.00007 0.00326 0.00319 2.92742 R3 2.06572 0.00048 -0.00003 0.00125 0.00123 2.06695 R4 2.94191 0.00045 -0.00002 0.00166 0.00165 2.94355 R5 2.52883 0.00035 0.00032 0.00049 0.00081 2.52965 R6 2.05456 -0.00038 0.00010 -0.00093 -0.00083 2.05373 R7 2.85797 -0.00049 -0.00015 -0.00170 -0.00184 2.85613 R8 2.05456 -0.00038 0.00010 -0.00093 -0.00083 2.05372 R9 2.92420 0.00084 -0.00007 0.00328 0.00321 2.92741 R10 2.06572 0.00048 -0.00003 0.00126 0.00123 2.06695 R11 2.94191 0.00045 -0.00002 0.00166 0.00164 2.94355 R12 2.93185 0.00063 0.00018 0.00270 0.00288 2.93474 R13 2.69764 -0.00072 -0.00115 -0.00205 -0.00321 2.69443 R14 2.07113 0.00057 0.00008 0.00159 0.00167 2.07280 R15 2.69758 -0.00072 -0.00114 -0.00202 -0.00317 2.69441 R16 2.07112 0.00057 0.00007 0.00160 0.00167 2.07279 R17 2.06640 0.00042 -0.00022 0.00115 0.00093 2.06733 R18 2.94182 -0.00027 0.00037 -0.00131 -0.00094 2.94088 R19 2.07348 0.00014 -0.00008 0.00033 0.00025 2.07372 R20 2.06640 0.00042 -0.00022 0.00115 0.00093 2.06733 R21 2.07348 0.00014 -0.00008 0.00033 0.00025 2.07372 R22 2.67206 -0.00006 -0.00111 -0.00045 -0.00155 2.67050 R23 2.67203 -0.00005 -0.00110 -0.00043 -0.00153 2.67049 R24 2.06996 0.00071 0.00036 0.00207 0.00243 2.07239 R25 2.07539 0.00074 0.00053 0.00218 0.00271 2.07810 A1 1.90102 0.00010 -0.00010 0.00041 0.00032 1.90134 A2 1.96458 0.00001 0.00023 -0.00036 -0.00013 1.96446 A3 1.88855 -0.00017 0.00018 -0.00056 -0.00038 1.88817 A4 1.91657 -0.00010 0.00014 -0.00033 -0.00019 1.91637 A5 1.85040 0.00011 -0.00049 0.00115 0.00065 1.85105 A6 1.93877 0.00006 -0.00001 -0.00020 -0.00021 1.93856 A7 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A8 2.11826 0.00021 0.00080 0.00181 0.00261 2.12087 A9 2.16795 -0.00028 -0.00093 -0.00190 -0.00284 2.16511 A10 1.99698 0.00007 0.00013 0.00009 0.00022 1.99720 A11 2.16795 -0.00028 -0.00094 -0.00190 -0.00284 2.16511 A12 2.11826 0.00021 0.00080 0.00181 0.00262 2.12087 A13 1.90093 0.00010 -0.00009 0.00044 0.00035 1.90128 A14 1.96458 0.00001 0.00023 -0.00036 -0.00013 1.96445 A15 1.88862 -0.00017 0.00018 -0.00059 -0.00041 1.88821 A16 1.91659 -0.00010 0.00014 -0.00034 -0.00020 1.91638 A17 1.85042 0.00011 -0.00049 0.00115 0.00065 1.85108 A18 1.93876 0.00006 -0.00001 -0.00020 -0.00020 1.93856 A19 1.91254 -0.00016 0.00013 -0.00096 -0.00083 1.91171 A20 1.98570 0.00044 0.00002 0.00323 0.00325 1.98895 A21 1.90749 0.00001 -0.00051 0.00028 -0.00024 1.90724 A22 1.83172 -0.00025 -0.00017 -0.00079 -0.00097 1.83075 A23 1.95577 0.00007 -0.00054 -0.00084 -0.00137 1.95440 A24 1.87047 -0.00010 0.00109 -0.00093 0.00015 1.87062 A25 1.91252 -0.00016 0.00013 -0.00096 -0.00082 1.91169 A26 1.98584 0.00044 0.00001 0.00318 0.00320 1.98904 A27 1.90740 0.00001 -0.00051 0.00031 -0.00021 1.90719 A28 1.83173 -0.00026 -0.00017 -0.00080 -0.00099 1.83074 A29 1.95578 0.00007 -0.00053 -0.00083 -0.00136 1.95442 A30 1.87043 -0.00010 0.00108 -0.00093 0.00016 1.87059 A31 1.90490 0.00016 -0.00025 0.00207 0.00183 1.90673 A32 1.90859 0.00005 0.00009 -0.00004 0.00006 1.90865 A33 1.91156 0.00001 -0.00028 0.00045 0.00017 1.91173 A34 1.93870 -0.00022 0.00008 -0.00195 -0.00187 1.93683 A35 1.86420 0.00004 0.00043 0.00049 0.00092 1.86512 A36 1.93522 -0.00003 -0.00008 -0.00094 -0.00103 1.93419 A37 1.90859 0.00005 0.00009 -0.00003 0.00006 1.90865 A38 1.90487 0.00016 -0.00024 0.00208 0.00183 1.90670 A39 1.91160 0.00001 -0.00028 0.00044 0.00016 1.91175 A40 1.93869 -0.00022 0.00009 -0.00195 -0.00186 1.93683 A41 1.93522 -0.00003 -0.00008 -0.00095 -0.00103 1.93419 A42 1.86421 0.00004 0.00043 0.00049 0.00092 1.86512 A43 1.89160 0.00063 0.00014 0.00439 0.00450 1.89610 A44 1.89157 0.00062 0.00014 0.00441 0.00451 1.89608 A45 1.88511 -0.00062 0.00030 -0.00114 -0.00086 1.88425 A46 1.89796 0.00027 0.00065 0.00134 0.00198 1.89994 A47 1.92942 0.00011 0.00039 0.00007 0.00047 1.92990 A48 1.89790 0.00027 0.00065 0.00136 0.00200 1.89991 A49 1.92946 0.00011 0.00039 0.00007 0.00047 1.92993 A50 1.92309 -0.00013 -0.00230 -0.00165 -0.00394 1.91915 D1 0.99481 0.00008 -0.00020 0.00088 0.00068 0.99549 D2 -2.14811 0.00007 -0.00014 0.00220 0.00206 -2.14605 D3 3.12467 0.00003 0.00007 0.00051 0.00058 3.12525 D4 -0.01825 0.00002 0.00013 0.00183 0.00195 -0.01630 D5 -1.00927 -0.00001 0.00034 -0.00039 -0.00005 -1.00932 D6 2.13100 -0.00002 0.00039 0.00093 0.00133 2.13233 D7 -0.94486 0.00005 0.00019 -0.00028 -0.00009 -0.94496 D8 1.09936 -0.00010 0.00007 0.00004 0.00011 1.09947 D9 -3.09413 0.00007 0.00110 0.00117 0.00227 -3.09187 D10 -3.10354 0.00004 -0.00013 0.00011 -0.00002 -3.10356 D11 -1.05932 -0.00012 -0.00025 0.00044 0.00018 -1.05914 D12 1.03037 0.00005 0.00078 0.00156 0.00234 1.03271 D13 1.08381 -0.00004 0.00009 -0.00014 -0.00004 1.08377 D14 3.12804 -0.00020 -0.00003 0.00019 0.00016 3.12819 D15 -1.06546 -0.00003 0.00100 0.00132 0.00232 -1.06314 D16 0.95613 -0.00001 -0.00034 0.00023 -0.00011 0.95602 D17 -1.16786 0.00012 -0.00035 0.00135 0.00099 -1.16687 D18 3.08010 -0.00001 -0.00057 -0.00068 -0.00125 3.07885 D19 -1.08095 -0.00010 -0.00007 -0.00056 -0.00063 -1.08157 D20 3.07824 0.00004 -0.00008 0.00055 0.00048 3.07872 D21 1.04301 -0.00010 -0.00029 -0.00147 -0.00176 1.04125 D22 3.12095 -0.00008 0.00006 -0.00074 -0.00068 3.12027 D23 0.99695 0.00006 0.00005 0.00038 0.00043 0.99738 D24 -1.03828 -0.00008 -0.00016 -0.00165 -0.00181 -1.04009 D25 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D26 3.14024 -0.00001 0.00006 0.00136 0.00142 -3.14152 D27 -3.14026 0.00001 -0.00006 -0.00138 -0.00143 3.14150 D28 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D29 -0.99484 -0.00008 0.00019 -0.00084 -0.00064 -0.99548 D30 -3.12465 -0.00003 -0.00007 -0.00048 -0.00055 -3.12520 D31 1.00925 0.00001 -0.00034 0.00043 0.00009 1.00934 D32 2.14803 -0.00007 0.00014 -0.00217 -0.00203 2.14600 D33 0.01821 -0.00002 -0.00012 -0.00181 -0.00193 0.01628 D34 -2.13107 0.00002 -0.00039 -0.00090 -0.00129 -2.13236 D35 0.94520 -0.00005 -0.00020 0.00020 0.00000 0.94519 D36 -1.09895 0.00010 -0.00008 -0.00018 -0.00025 -1.09920 D37 3.09453 -0.00007 -0.00112 -0.00129 -0.00241 3.09212 D38 3.10382 -0.00004 0.00012 -0.00018 -0.00006 3.10376 D39 1.05968 0.00012 0.00023 -0.00055 -0.00031 1.05936 D40 -1.03003 -0.00005 -0.00080 -0.00167 -0.00247 -1.03250 D41 -1.08352 0.00004 -0.00010 0.00007 -0.00003 -1.08356 D42 -3.12767 0.00019 0.00001 -0.00030 -0.00028 -3.12795 D43 1.06581 0.00003 -0.00102 -0.00142 -0.00244 1.06337 D44 1.16818 -0.00012 0.00035 -0.00147 -0.00112 1.16706 D45 -0.95586 0.00001 0.00034 -0.00034 0.00000 -0.95586 D46 -3.07980 0.00001 0.00056 0.00056 0.00112 -3.07867 D47 -3.07799 -0.00004 0.00007 -0.00065 -0.00058 -3.07857 D48 1.08115 0.00010 0.00006 0.00048 0.00054 1.08169 D49 -1.04278 0.00010 0.00028 0.00138 0.00166 -1.04111 D50 -0.99667 -0.00006 -0.00007 -0.00048 -0.00054 -0.99721 D51 -3.12071 0.00008 -0.00007 0.00065 0.00058 -3.12013 D52 1.03855 0.00008 0.00015 0.00155 0.00170 1.04025 D53 -0.00023 0.00000 0.00001 0.00006 0.00006 -0.00016 D54 -2.13902 -0.00028 0.00002 -0.00274 -0.00272 -2.14174 D55 2.12018 -0.00005 -0.00091 -0.00076 -0.00167 2.11851 D56 2.13840 0.00028 0.00000 0.00291 0.00292 2.14132 D57 -0.00039 0.00000 0.00001 0.00012 0.00013 -0.00026 D58 -2.02437 0.00023 -0.00091 0.00209 0.00118 -2.02319 D59 -2.12076 0.00005 0.00093 0.00093 0.00186 -2.11890 D60 2.02364 -0.00023 0.00094 -0.00186 -0.00093 2.02271 D61 -0.00035 0.00000 0.00001 0.00011 0.00013 -0.00022 D62 1.85001 -0.00005 0.00038 0.00738 0.00776 1.85777 D63 -0.24050 0.00007 0.00031 0.00728 0.00760 -0.23290 D64 -2.32262 0.00017 0.00049 0.00909 0.00959 -2.31302 D65 -1.84944 0.00004 -0.00039 -0.00754 -0.00794 -1.85738 D66 0.24114 -0.00007 -0.00033 -0.00747 -0.00781 0.23333 D67 2.32325 -0.00017 -0.00051 -0.00927 -0.00980 2.31345 D68 -0.00018 0.00000 0.00001 0.00007 0.00007 -0.00011 D69 2.10329 0.00009 -0.00018 0.00140 0.00121 2.10450 D70 -2.10983 -0.00002 0.00035 0.00014 0.00049 -2.10934 D71 -2.10371 -0.00009 0.00020 -0.00125 -0.00105 -2.10477 D72 -0.00024 0.00000 0.00001 0.00008 0.00009 -0.00015 D73 2.06982 -0.00011 0.00054 -0.00118 -0.00063 2.06919 D74 2.10942 0.00002 -0.00034 0.00000 -0.00034 2.10908 D75 -2.07029 0.00011 -0.00053 0.00133 0.00080 -2.06949 D76 -0.00023 0.00000 0.00001 0.00008 0.00008 -0.00015 D77 0.40274 -0.00028 -0.00045 -0.01300 -0.01344 0.38931 D78 2.45955 -0.00016 0.00083 -0.01128 -0.01045 2.44910 D79 -1.71027 -0.00008 -0.00135 -0.01241 -0.01376 -1.72403 D80 -0.40301 0.00028 0.00045 0.01308 0.01353 -0.38948 D81 -2.45985 0.00016 -0.00082 0.01137 0.01055 -2.44930 D82 1.70998 0.00009 0.00136 0.01249 0.01384 1.72383 Item Value Threshold Converged? Maximum Force 0.000839 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.045386 0.001800 NO RMS Displacement 0.005755 0.001200 NO Predicted change in Energy=-3.081773D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731555 1.294418 0.116254 2 6 0 0.628124 0.668849 1.488220 3 6 0 0.628246 -0.669782 1.487787 4 6 0 0.731732 -1.294440 0.115411 5 6 0 -0.435063 -0.776300 -0.762021 6 6 0 -0.435090 0.776695 -0.761635 7 1 0 0.712635 -2.387525 0.149472 8 1 0 0.712303 2.387478 0.151018 9 6 0 2.038567 -0.777827 -0.556594 10 1 0 2.903049 -1.169561 -0.012519 11 6 0 2.038509 0.778419 -0.556001 12 1 0 2.103489 -1.167493 -1.580391 13 1 0 2.902880 1.169795 -0.011492 14 1 0 2.103553 1.168874 -1.579489 15 1 0 0.560305 1.277090 2.386299 16 1 0 0.560522 -1.278616 2.385469 17 8 0 -1.726943 -1.142933 -0.282828 18 8 0 -1.727097 1.143029 -0.282595 19 1 0 -0.336630 -1.186569 -1.774509 20 1 0 -0.336447 1.187490 -1.773885 21 6 0 -2.342660 -0.000047 0.275520 22 1 0 -3.404587 -0.000069 0.001699 23 1 0 -2.237259 -0.000174 1.370141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511399 0.000000 3 C 2.397886 1.338631 0.000000 4 C 2.588859 2.397883 1.511397 0.000000 5 C 2.533819 2.877917 2.490704 1.549118 0.000000 6 C 1.549124 2.490763 2.877998 2.533827 1.552995 7 H 3.682141 3.337785 2.179186 1.093782 2.178089 8 H 1.093782 2.179192 3.337792 3.682142 3.487060 9 C 2.540710 2.874628 2.485995 1.557658 2.482146 10 H 3.286817 3.287439 2.770456 2.178665 3.443748 11 C 1.557662 2.485966 2.874577 2.540710 2.928849 12 H 3.289653 3.868492 3.440607 2.184853 2.695739 13 H 2.178647 2.770307 3.287224 3.286708 3.936045 14 H 2.184876 3.440603 3.868509 3.289757 3.300989 15 H 2.276561 1.086785 2.145285 3.434979 3.888327 16 H 3.434981 2.145285 1.086784 2.276560 3.339192 17 O 3.484847 3.459119 2.984270 2.495322 1.425833 18 O 2.495390 2.984577 3.459505 3.485040 2.362843 19 H 3.297166 3.875400 3.441021 2.173668 1.096878 20 H 2.173634 3.441034 3.875383 3.297032 2.211349 21 C 3.339432 3.277747 3.277869 3.339607 2.306076 22 H 4.335492 4.349707 4.349795 4.335603 3.162890 23 H 3.473047 2.944818 2.945053 3.473381 2.897653 6 7 8 9 10 6 C 0.000000 7 H 3.487072 0.000000 8 H 2.178089 4.775003 0.000000 9 C 2.928747 2.201761 3.504120 0.000000 10 H 3.936020 2.511492 4.180746 1.093985 0.000000 11 C 2.482132 3.504117 2.201765 1.556247 2.199416 12 H 3.300698 2.532860 4.191778 1.097367 1.759979 13 H 3.443731 4.180623 2.511532 2.199411 2.339356 14 H 2.695811 4.191889 2.532830 2.200042 2.926238 15 H 3.339265 4.296044 2.500509 3.881825 4.150768 16 H 3.888420 2.500500 4.296051 3.330337 3.354053 17 O 2.362861 2.772622 4.312998 3.793062 4.637953 18 O 1.425821 4.313210 2.772607 4.236153 5.182593 19 H 2.211337 2.498990 4.193058 2.700361 3.687875 20 H 1.096874 4.192922 2.499020 3.314356 4.376349 21 C 2.306045 3.879531 3.879250 4.526865 5.382211 22 H 3.162903 4.761648 4.761456 5.526710 6.415153 23 H 2.897552 3.986396 3.985857 4.753919 5.449953 11 12 13 14 15 11 C 0.000000 12 H 2.200040 0.000000 13 H 1.093985 2.926327 0.000000 14 H 1.097367 2.336368 1.759983 0.000000 15 H 3.330298 4.908364 3.353890 4.256853 0.000000 16 H 3.881763 4.256894 4.150516 4.908365 2.555705 17 O 4.236136 4.044316 5.182432 4.658163 4.267581 18 O 3.793083 4.657916 4.637985 4.044315 3.517552 19 H 3.314699 2.447903 4.376655 3.397152 4.917970 20 H 2.700184 3.396567 3.687761 2.447802 4.256680 21 C 4.526818 4.957376 5.382063 4.957443 3.809681 22 H 5.526695 5.848486 6.415052 5.848605 4.799772 23 H 4.753780 5.376836 5.449658 5.376768 3.238880 16 17 18 19 20 16 H 0.000000 17 O 3.517203 0.000000 18 O 4.268036 2.285961 0.000000 19 H 4.256615 2.039604 3.096164 0.000000 20 H 4.917973 3.096385 2.039567 2.374059 0.000000 21 C 3.809868 1.413169 1.413164 3.103966 3.104061 22 H 4.799909 2.049775 2.049748 3.738322 3.738513 23 H 3.239273 2.073312 2.073333 3.861184 3.861156 21 22 23 21 C 0.000000 22 H 1.096661 0.000000 23 H 1.099684 1.798690 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 -0.730900 -1.294413 0.107880 2 6 0 -0.636696 -0.669022 1.480591 3 6 0 -0.636811 0.669609 1.480331 4 6 0 -0.731063 1.294446 0.107372 5 6 0 0.441605 0.776415 -0.762261 6 6 0 0.441624 -0.776580 -0.762076 7 1 0 -0.712192 2.387526 0.141701 8 1 0 -0.711885 -2.387478 0.142631 9 6 0 -2.033351 0.777925 -0.573474 10 1 0 -2.901471 1.169591 -0.035174 11 6 0 -2.033301 -0.778322 -0.573082 12 1 0 -2.091385 1.167724 -1.597634 13 1 0 -2.901316 -1.169765 -0.034450 14 1 0 -2.091462 -1.168644 -1.597035 15 1 0 -0.574919 -1.277379 2.379027 16 1 0 -0.575123 1.278326 2.378527 17 8 0 1.730235 1.142980 -0.274344 18 8 0 1.730380 -1.142981 -0.274406 19 1 0 0.349985 1.186815 -1.775335 20 1 0 0.349790 -1.187244 -1.775020 21 6 0 2.342179 0.000020 0.287984 22 1 0 3.405923 0.000073 0.021311 23 1 0 2.229419 0.000005 1.381871 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401137 1.1612071 1.0588872 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.8120814844 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.02D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 2\Endo\endo_products_B3lyp_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000030 0.000678 0.000006 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585701010 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0092 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 0.000091923 0.000003352 0.000341009 2 6 -0.000129631 0.000142776 -0.000074171 3 6 -0.000130045 -0.000142237 -0.000074176 4 6 0.000093057 -0.000002524 0.000342130 5 6 -0.000250943 -0.000268573 -0.000241394 6 6 -0.000247430 0.000266223 -0.000241941 7 1 0.000004769 -0.000090567 -0.000029405 8 1 0.000005216 0.000090364 -0.000028967 9 6 -0.000250154 0.000135880 -0.000058712 10 1 0.000018155 -0.000070433 0.000044602 11 6 -0.000249561 -0.000135628 -0.000057398 12 1 0.000038610 -0.000046692 -0.000024176 13 1 0.000018832 0.000070428 0.000043863 14 1 0.000037544 0.000046885 -0.000023858 15 1 0.000002807 -0.000024567 -0.000076074 16 1 0.000002933 0.000024682 -0.000075894 17 8 0.000523610 -0.000192720 0.000154532 18 8 0.000523258 0.000194945 0.000161752 19 1 -0.000013644 -0.000034761 -0.000066309 20 1 -0.000014926 0.000033278 -0.000067831 21 6 -0.000245221 -0.000000684 0.000264324 22 1 0.000060704 -0.000000445 -0.000269252 23 1 0.000110138 0.000001015 0.000057347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000523610 RMS 0.000163680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000387292 RMS 0.000088072 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.05D-05 DEPred=-3.08D-05 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 4.17D-02 DXNew= 8.4853D-01 1.2504D-01 Trust test= 9.90D-01 RLast= 4.17D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01049 0.01164 0.01620 Eigenvalues --- 0.01839 0.01966 0.03037 0.03160 0.03711 Eigenvalues --- 0.04257 0.04479 0.04607 0.04833 0.04886 Eigenvalues --- 0.04944 0.05005 0.05549 0.06534 0.06856 Eigenvalues --- 0.07467 0.07565 0.07737 0.07813 0.08226 Eigenvalues --- 0.08376 0.08839 0.09663 0.10131 0.10207 Eigenvalues --- 0.11744 0.12147 0.12400 0.15072 0.16000 Eigenvalues --- 0.16865 0.18519 0.21739 0.23586 0.24234 Eigenvalues --- 0.25349 0.25539 0.27287 0.28067 0.28756 Eigenvalues --- 0.29826 0.32494 0.32904 0.33024 0.33091 Eigenvalues --- 0.33192 0.33194 0.33348 0.33381 0.33761 Eigenvalues --- 0.33929 0.34900 0.35908 0.36214 0.36245 Eigenvalues --- 0.37239 0.39069 0.51352 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.98444916D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98413 0.03520 -0.01933 Iteration 1 RMS(Cart)= 0.00125460 RMS(Int)= 0.00000214 Iteration 2 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85613 -0.00012 -0.00001 -0.00064 -0.00065 2.85548 R2 2.92742 -0.00010 -0.00007 0.00026 0.00019 2.92761 R3 2.06695 0.00009 -0.00003 0.00035 0.00032 2.06727 R4 2.94355 -0.00011 -0.00003 -0.00025 -0.00028 2.94327 R5 2.52965 0.00013 0.00007 0.00019 0.00026 2.52991 R6 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R7 2.85613 -0.00012 -0.00001 -0.00064 -0.00065 2.85548 R8 2.05372 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R9 2.92741 -0.00010 -0.00007 0.00026 0.00019 2.92760 R10 2.06695 0.00009 -0.00003 0.00035 0.00032 2.06727 R11 2.94355 -0.00011 -0.00003 -0.00025 -0.00028 2.94326 R12 2.93474 0.00025 0.00000 0.00177 0.00178 2.93651 R13 2.69443 -0.00039 -0.00026 -0.00113 -0.00138 2.69305 R14 2.07280 0.00007 -0.00001 0.00036 0.00036 2.07316 R15 2.69441 -0.00038 -0.00025 -0.00112 -0.00137 2.69304 R16 2.07279 0.00007 -0.00001 0.00037 0.00036 2.07315 R17 2.06733 0.00006 -0.00007 0.00032 0.00024 2.06758 R18 2.94088 0.00007 0.00011 -0.00034 -0.00023 2.94065 R19 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R20 2.06733 0.00006 -0.00007 0.00032 0.00024 2.06758 R21 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R22 2.67050 0.00021 -0.00027 0.00042 0.00015 2.67065 R23 2.67049 0.00021 -0.00027 0.00042 0.00015 2.67065 R24 2.07239 0.00001 0.00006 0.00024 0.00030 2.07269 R25 2.07810 0.00007 0.00010 0.00041 0.00051 2.07861 A1 1.90134 -0.00006 -0.00003 -0.00083 -0.00086 1.90048 A2 1.96446 0.00001 0.00006 0.00027 0.00033 1.96479 A3 1.88817 0.00005 0.00005 0.00071 0.00076 1.88893 A4 1.91637 0.00002 0.00004 -0.00010 -0.00006 1.91632 A5 1.85105 -0.00005 -0.00014 -0.00006 -0.00020 1.85085 A6 1.93856 0.00003 0.00000 -0.00002 -0.00002 1.93855 A7 1.99720 0.00003 0.00003 0.00019 0.00022 1.99743 A8 2.12087 -0.00004 0.00017 0.00004 0.00021 2.12108 A9 2.16511 0.00001 -0.00020 -0.00023 -0.00043 2.16468 A10 1.99720 0.00003 0.00003 0.00019 0.00023 1.99742 A11 2.16511 0.00001 -0.00020 -0.00023 -0.00043 2.16468 A12 2.12087 -0.00004 0.00017 0.00004 0.00021 2.12108 A13 1.90128 -0.00006 -0.00003 -0.00081 -0.00084 1.90044 A14 1.96445 0.00001 0.00006 0.00027 0.00034 1.96479 A15 1.88821 0.00005 0.00005 0.00069 0.00075 1.88895 A16 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91632 A17 1.85108 -0.00005 -0.00014 -0.00007 -0.00021 1.85087 A18 1.93856 0.00003 0.00000 -0.00002 -0.00002 1.93855 A19 1.91171 0.00000 0.00005 -0.00024 -0.00019 1.91152 A20 1.98895 -0.00023 -0.00005 -0.00202 -0.00206 1.98689 A21 1.90724 0.00009 -0.00013 0.00091 0.00078 1.90802 A22 1.83075 0.00008 -0.00003 0.00006 0.00003 1.83078 A23 1.95440 -0.00002 -0.00012 0.00061 0.00049 1.95489 A24 1.87062 0.00008 0.00029 0.00064 0.00093 1.87155 A25 1.91169 0.00000 0.00005 -0.00023 -0.00018 1.91151 A26 1.98904 -0.00024 -0.00005 -0.00204 -0.00209 1.98695 A27 1.90719 0.00009 -0.00013 0.00093 0.00080 1.90799 A28 1.83074 0.00008 -0.00003 0.00006 0.00003 1.83077 A29 1.95442 -0.00002 -0.00012 0.00061 0.00049 1.95491 A30 1.87059 0.00008 0.00028 0.00065 0.00093 1.87152 A31 1.90673 -0.00006 -0.00009 -0.00030 -0.00040 1.90633 A32 1.90865 0.00003 0.00002 0.00021 0.00024 1.90889 A33 1.91173 0.00000 -0.00008 0.00024 0.00016 1.91189 A34 1.93683 0.00000 0.00005 -0.00011 -0.00006 1.93678 A35 1.86512 -0.00001 0.00010 -0.00026 -0.00016 1.86495 A36 1.93419 0.00003 -0.00001 0.00021 0.00020 1.93440 A37 1.90865 0.00003 0.00002 0.00021 0.00024 1.90888 A38 1.90670 -0.00006 -0.00009 -0.00030 -0.00039 1.90631 A39 1.91175 0.00000 -0.00008 0.00023 0.00015 1.91190 A40 1.93683 0.00000 0.00005 -0.00011 -0.00005 1.93677 A41 1.93419 0.00003 -0.00001 0.00021 0.00020 1.93440 A42 1.86512 -0.00001 0.00010 -0.00026 -0.00016 1.86496 A43 1.89610 -0.00012 -0.00003 0.00092 0.00088 1.89699 A44 1.89608 -0.00012 -0.00004 0.00093 0.00089 1.89697 A45 1.88425 0.00010 0.00009 0.00053 0.00062 1.88486 A46 1.89994 -0.00009 0.00014 -0.00087 -0.00073 1.89921 A47 1.92990 -0.00005 0.00010 -0.00013 -0.00003 1.92987 A48 1.89991 -0.00009 0.00014 -0.00086 -0.00072 1.89919 A49 1.92993 -0.00005 0.00010 -0.00014 -0.00004 1.92989 A50 1.91915 0.00019 -0.00055 0.00141 0.00087 1.92002 D1 0.99549 0.00003 -0.00006 0.00079 0.00072 0.99622 D2 -2.14605 0.00000 -0.00007 0.00078 0.00071 -2.14534 D3 3.12525 0.00002 0.00001 0.00026 0.00027 3.12551 D4 -0.01630 -0.00002 0.00000 0.00026 0.00026 -0.01604 D5 -1.00932 0.00010 0.00009 0.00092 0.00101 -1.00831 D6 2.13233 0.00006 0.00008 0.00091 0.00100 2.13332 D7 -0.94496 -0.00001 0.00005 -0.00052 -0.00047 -0.94543 D8 1.09947 -0.00005 0.00002 -0.00188 -0.00186 1.09761 D9 -3.09187 -0.00004 0.00026 -0.00173 -0.00148 -3.09334 D10 -3.10356 0.00000 -0.00003 -0.00024 -0.00028 -3.10384 D11 -1.05914 -0.00004 -0.00007 -0.00160 -0.00167 -1.06081 D12 1.03271 -0.00003 0.00017 -0.00146 -0.00129 1.03143 D13 1.08377 -0.00001 0.00002 -0.00014 -0.00011 1.08365 D14 3.12819 -0.00005 -0.00001 -0.00149 -0.00150 3.12669 D15 -1.06314 -0.00004 0.00023 -0.00135 -0.00112 -1.06426 D16 0.95602 -0.00009 -0.00009 -0.00087 -0.00096 0.95506 D17 -1.16687 -0.00008 -0.00011 -0.00069 -0.00080 -1.16767 D18 3.07885 -0.00003 -0.00013 -0.00033 -0.00046 3.07838 D19 -1.08157 -0.00002 -0.00001 -0.00022 -0.00023 -1.08180 D20 3.07872 0.00000 -0.00003 -0.00004 -0.00007 3.07865 D21 1.04125 0.00004 -0.00005 0.00032 0.00027 1.04152 D22 3.12027 -0.00002 0.00003 -0.00006 -0.00003 3.12024 D23 0.99738 0.00000 0.00001 0.00012 0.00013 0.99751 D24 -1.04009 0.00004 -0.00001 0.00048 0.00047 -1.03962 D25 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D26 -3.14152 -0.00004 -0.00001 -0.00001 -0.00002 -3.14154 D27 3.14150 0.00004 0.00001 0.00003 0.00003 3.14153 D28 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D29 -0.99548 -0.00003 0.00006 -0.00080 -0.00074 -0.99622 D30 -3.12520 -0.00002 -0.00001 -0.00028 -0.00029 -3.12549 D31 1.00934 -0.00010 -0.00009 -0.00093 -0.00103 1.00831 D32 2.14600 0.00000 0.00007 -0.00077 -0.00070 2.14530 D33 0.01628 0.00002 0.00000 -0.00025 -0.00025 0.01603 D34 -2.13236 -0.00006 -0.00008 -0.00090 -0.00098 -2.13335 D35 0.94519 0.00001 -0.00005 0.00043 0.00038 0.94557 D36 -1.09920 0.00005 -0.00002 0.00178 0.00176 -1.09744 D37 3.09212 0.00004 -0.00026 0.00164 0.00138 3.09350 D38 3.10376 0.00000 0.00003 0.00017 0.00020 3.10396 D39 1.05936 0.00004 0.00007 0.00152 0.00159 1.06095 D40 -1.03250 0.00003 -0.00017 0.00138 0.00120 -1.03130 D41 -1.08356 0.00001 -0.00003 0.00006 0.00003 -1.08353 D42 -3.12795 0.00005 0.00001 0.00141 0.00141 -3.12654 D43 1.06337 0.00004 -0.00023 0.00126 0.00103 1.06440 D44 1.16706 0.00008 0.00011 0.00062 0.00073 1.16779 D45 -0.95586 0.00009 0.00009 0.00081 0.00090 -0.95496 D46 -3.07867 0.00003 0.00013 0.00027 0.00040 -3.07827 D47 -3.07857 0.00000 0.00003 -0.00002 0.00001 -3.07856 D48 1.08169 0.00002 0.00001 0.00017 0.00018 1.08188 D49 -1.04111 -0.00004 0.00005 -0.00037 -0.00032 -1.04144 D50 -0.99721 0.00000 -0.00001 -0.00019 -0.00020 -0.99741 D51 -3.12013 0.00002 -0.00003 0.00000 -0.00003 -3.12015 D52 1.04025 -0.00004 0.00001 -0.00054 -0.00053 1.03972 D53 -0.00016 0.00000 0.00000 0.00006 0.00006 -0.00010 D54 -2.14174 0.00023 0.00005 0.00259 0.00263 -2.13910 D55 2.11851 0.00010 -0.00021 0.00148 0.00127 2.11978 D56 2.14132 -0.00023 -0.00005 -0.00244 -0.00248 2.13884 D57 -0.00026 0.00000 0.00000 0.00009 0.00009 -0.00017 D58 -2.02319 -0.00013 -0.00026 -0.00101 -0.00127 -2.02447 D59 -2.11890 -0.00010 0.00022 -0.00134 -0.00112 -2.12002 D60 2.02271 0.00013 0.00026 0.00119 0.00145 2.02416 D61 -0.00022 0.00000 0.00000 0.00008 0.00009 -0.00014 D62 1.85777 -0.00004 -0.00002 0.00182 0.00180 1.85957 D63 -0.23290 0.00004 -0.00004 0.00320 0.00316 -0.22974 D64 -2.31302 -0.00002 -0.00002 0.00216 0.00214 -2.31088 D65 -1.85738 0.00004 0.00002 -0.00196 -0.00194 -1.85932 D66 0.23333 -0.00004 0.00004 -0.00335 -0.00331 0.23001 D67 2.31345 0.00001 0.00002 -0.00231 -0.00229 2.31116 D68 -0.00011 0.00000 0.00000 0.00004 0.00004 -0.00007 D69 2.10450 -0.00005 -0.00007 -0.00025 -0.00032 2.10418 D70 -2.10934 -0.00004 0.00009 -0.00051 -0.00043 -2.10977 D71 -2.10477 0.00005 0.00007 0.00035 0.00042 -2.10434 D72 -0.00015 0.00000 0.00000 0.00006 0.00006 -0.00009 D73 2.06919 0.00001 0.00015 -0.00020 -0.00005 2.06914 D74 2.10908 0.00004 -0.00008 0.00061 0.00053 2.10961 D75 -2.06949 -0.00001 -0.00015 0.00032 0.00017 -2.06932 D76 -0.00015 0.00000 0.00000 0.00006 0.00006 -0.00009 D77 0.38931 -0.00005 0.00010 -0.00549 -0.00539 0.38391 D78 2.44910 -0.00016 0.00039 -0.00669 -0.00631 2.44279 D79 -1.72403 -0.00001 -0.00014 -0.00558 -0.00572 -1.72975 D80 -0.38948 0.00005 -0.00009 0.00555 0.00546 -0.38403 D81 -2.44930 0.00016 -0.00038 0.00676 0.00637 -2.44293 D82 1.72383 0.00001 0.00014 0.00565 0.00579 1.72962 Item Value Threshold Converged? Maximum Force 0.000387 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.005893 0.001800 NO RMS Displacement 0.001255 0.001200 NO Predicted change in Energy=-5.001538D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732008 1.294664 0.116137 2 6 0 0.627221 0.668937 1.487550 3 6 0 0.627308 -0.669832 1.487121 4 6 0 0.732151 -1.294668 0.115306 5 6 0 -0.434847 -0.776751 -0.762170 6 6 0 -0.434882 0.777184 -0.761745 7 1 0 0.713290 -2.387931 0.149258 8 1 0 0.713027 2.387904 0.150786 9 6 0 2.038569 -0.777779 -0.556951 10 1 0 2.903114 -1.169487 -0.012698 11 6 0 2.038513 0.778347 -0.556399 12 1 0 2.103707 -1.167705 -1.580704 13 1 0 2.902980 1.169728 -0.011786 14 1 0 2.103714 1.169007 -1.579868 15 1 0 0.558516 1.276717 2.385706 16 1 0 0.558675 -1.278195 2.384889 17 8 0 -1.724805 -1.143252 -0.279886 18 8 0 -1.724935 1.143353 -0.279477 19 1 0 -0.337665 -1.187567 -1.774761 20 1 0 -0.337581 1.188571 -1.774090 21 6 0 -2.341832 -0.000082 0.276634 22 1 0 -3.402838 -0.000076 -0.001359 23 1 0 -2.239716 -0.000287 1.371837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511055 0.000000 3 C 2.397876 1.338769 0.000000 4 C 2.589332 2.397875 1.511055 0.000000 5 C 2.534508 2.877367 2.489763 1.549221 0.000000 6 C 1.549224 2.489800 2.877413 2.534512 1.553935 7 H 3.682792 3.338094 2.179251 1.093953 2.178262 8 H 1.093954 2.179254 3.338097 3.682792 3.488000 9 C 2.540702 2.874869 2.486270 1.557508 2.481915 10 H 3.286691 3.287892 2.770994 2.178334 3.443535 11 C 1.557511 2.486250 2.874839 2.540701 2.928853 12 H 3.289998 3.868778 3.440811 2.184888 2.695755 13 H 2.178323 2.770898 3.287763 3.286624 3.936107 14 H 2.184902 3.440807 3.868789 3.290059 3.301347 15 H 2.276262 1.086647 2.145051 3.434659 3.887496 16 H 3.434659 2.145050 1.086647 2.276262 3.338040 17 O 3.483705 3.455414 2.979745 2.493138 1.425101 18 O 2.493186 2.979949 3.455657 3.483830 2.363074 19 H 3.298661 3.875601 3.440799 2.174472 1.097066 20 H 2.174450 3.440807 3.875587 3.298578 2.212675 21 C 3.339254 3.275543 3.275613 3.339363 2.306278 22 H 4.334410 4.348080 4.348129 4.334479 3.160858 23 H 3.476324 2.946283 2.946423 3.476533 2.900765 6 7 8 9 10 6 C 0.000000 7 H 3.488005 0.000000 8 H 2.178262 4.775835 0.000000 9 C 2.928790 2.201746 3.504212 0.000000 10 H 3.936092 2.511208 4.180698 1.094114 0.000000 11 C 2.481905 3.504210 2.201748 1.556126 2.199365 12 H 3.301170 2.532781 4.192183 1.097431 1.760028 13 H 3.443523 4.180624 2.511230 2.199362 2.339215 14 H 2.695797 4.192250 2.532762 2.200131 2.926365 15 H 3.338086 4.295963 2.500696 3.882105 4.151313 16 H 3.887549 2.500693 4.295966 3.330904 3.355091 17 O 2.363084 2.770866 4.312490 3.791216 4.635700 18 O 1.425096 4.312624 2.770865 4.234584 5.180661 19 H 2.212668 2.499446 4.194720 2.701383 3.688880 20 H 1.097064 4.194636 2.499465 3.315727 4.377790 21 C 2.306258 3.879667 3.879495 4.526321 5.381513 22 H 3.160867 4.760992 4.760876 5.524709 6.413477 23 H 2.900700 3.989460 3.989125 4.756936 5.452767 11 12 13 14 15 11 C 0.000000 12 H 2.200130 0.000000 13 H 1.094114 2.926420 0.000000 14 H 1.097431 2.336712 1.760030 0.000000 15 H 3.330878 4.908689 3.354986 4.257349 0.000000 16 H 3.882069 4.257377 4.151162 4.908690 2.554912 17 O 4.234568 4.043542 5.180555 4.657687 4.263237 18 O 3.791234 4.657540 4.635726 4.043542 3.512141 19 H 3.315938 2.449152 4.377978 3.398786 4.917857 20 H 2.701273 3.398429 3.688808 2.449087 4.256132 21 C 4.526291 4.957404 5.381421 4.957443 3.806628 22 H 5.524700 5.846342 6.413414 5.846414 4.797979 23 H 4.756849 5.380119 5.452584 5.380074 3.238637 16 17 18 19 20 16 H 0.000000 17 O 3.511911 0.000000 18 O 4.263521 2.286605 0.000000 19 H 4.256093 2.039797 3.097351 0.000000 20 H 4.917856 3.097488 2.039771 2.376138 0.000000 21 C 3.806737 1.413250 1.413246 3.104034 3.104091 22 H 4.798057 2.049444 2.049423 3.735020 3.735138 23 H 3.238875 2.073570 2.073584 3.863744 3.863723 21 22 23 21 C 0.000000 22 H 1.096820 0.000000 23 H 1.099954 1.799589 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 -0.730852 -1.294656 0.108098 2 6 0 -0.633681 -0.669202 1.480196 3 6 0 -0.633747 0.669568 1.480032 4 6 0 -0.730955 1.294676 0.107779 5 6 0 0.440895 0.776916 -0.763299 6 6 0 0.440907 -0.777019 -0.763182 7 1 0 -0.712268 2.387933 0.142052 8 1 0 -0.712079 -2.387903 0.142635 9 6 0 -2.033623 0.777940 -0.571831 10 1 0 -2.901175 1.169552 -0.032315 11 6 0 -2.033591 -0.778187 -0.571587 12 1 0 -2.093064 1.168069 -1.595853 13 1 0 -2.901077 -1.169662 -0.031865 14 1 0 -2.093108 -1.168642 -1.595480 15 1 0 -0.569977 -1.277161 2.378600 16 1 0 -0.570097 1.277751 2.378288 17 8 0 1.728158 1.143303 -0.273781 18 8 0 1.728255 -1.143303 -0.273823 19 1 0 0.349348 1.187934 -1.776333 20 1 0 0.349228 -1.188204 -1.776133 21 6 0 2.342066 0.000013 0.285934 22 1 0 3.404601 0.000046 0.013843 23 1 0 2.233864 0.000003 1.380553 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400967 1.1622031 1.0594394 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9022216223 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.00D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 2\Endo\endo_products_B3lyp_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000030 -0.000432 0.000006 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585707272 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0092 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 0.000077004 0.000026510 -0.000000581 2 6 -0.000024503 -0.000094778 0.000004022 3 6 -0.000023298 0.000094935 0.000004118 4 6 0.000076749 -0.000026022 0.000000038 5 6 0.000022636 0.000051004 -0.000166220 6 6 0.000023252 -0.000051511 -0.000167585 7 1 -0.000004493 0.000022451 -0.000017172 8 1 -0.000004388 -0.000022451 -0.000017109 9 6 -0.000059273 0.000033617 0.000039508 10 1 -0.000007054 -0.000023016 -0.000016059 11 6 -0.000059049 -0.000033268 0.000040678 12 1 0.000010278 -0.000025404 0.000014141 13 1 -0.000006699 0.000022965 -0.000016701 14 1 0.000009767 0.000025544 0.000014052 15 1 -0.000011961 0.000044183 -0.000011630 16 1 -0.000011869 -0.000044296 -0.000011600 17 8 0.000127399 -0.000129754 0.000143934 18 8 0.000129242 0.000130653 0.000148510 19 1 -0.000001644 0.000042145 0.000022279 20 1 -0.000002031 -0.000043207 0.000021253 21 6 -0.000415403 -0.000000348 0.000185178 22 1 0.000081891 -0.000000592 -0.000078224 23 1 0.000073447 0.000000640 -0.000134828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415403 RMS 0.000082882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000133012 RMS 0.000032424 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.26D-06 DEPred=-5.00D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-02 DXNew= 8.4853D-01 5.4466D-02 Trust test= 1.25D+00 RLast= 1.82D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00626 0.00725 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.02959 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04615 0.04852 0.04891 Eigenvalues --- 0.04943 0.05016 0.05471 0.06535 0.06676 Eigenvalues --- 0.07456 0.07566 0.07740 0.07888 0.08383 Eigenvalues --- 0.08480 0.08779 0.09212 0.10140 0.10352 Eigenvalues --- 0.11746 0.12151 0.12552 0.15298 0.16000 Eigenvalues --- 0.16852 0.18523 0.21827 0.23905 0.24231 Eigenvalues --- 0.25539 0.25939 0.27250 0.28068 0.28832 Eigenvalues --- 0.29993 0.32698 0.32904 0.33024 0.33086 Eigenvalues --- 0.33194 0.33200 0.33362 0.33381 0.33875 Eigenvalues --- 0.34485 0.35558 0.35920 0.36214 0.37134 Eigenvalues --- 0.39080 0.39428 0.52158 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.35442127D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39540 -0.35546 -0.06314 0.02320 Iteration 1 RMS(Cart)= 0.00120853 RMS(Int)= 0.00000253 Iteration 2 RMS(Cart)= 0.00000260 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85548 0.00000 -0.00028 0.00008 -0.00020 2.85528 R2 2.92761 -0.00001 0.00022 -0.00003 0.00019 2.92780 R3 2.06727 -0.00002 0.00019 -0.00012 0.00006 2.06733 R4 2.94327 -0.00007 -0.00004 -0.00031 -0.00036 2.94291 R5 2.52991 -0.00004 0.00003 0.00002 0.00005 2.52996 R6 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R7 2.85548 0.00000 -0.00028 0.00008 -0.00020 2.85528 R8 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R9 2.92760 -0.00001 0.00023 -0.00003 0.00020 2.92780 R10 2.06727 -0.00002 0.00019 -0.00012 0.00006 2.06733 R11 2.94326 -0.00006 -0.00004 -0.00031 -0.00035 2.94291 R12 2.93651 -0.00006 0.00076 -0.00056 0.00020 2.93671 R13 2.69305 0.00005 -0.00031 0.00003 -0.00028 2.69277 R14 2.07316 -0.00004 0.00018 -0.00016 0.00003 2.07318 R15 2.69304 0.00005 -0.00030 0.00003 -0.00027 2.69277 R16 2.07315 -0.00004 0.00019 -0.00015 0.00003 2.07318 R17 2.06758 -0.00001 0.00020 -0.00012 0.00008 2.06765 R18 2.94065 0.00001 -0.00024 0.00005 -0.00019 2.94046 R19 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R20 2.06758 -0.00001 0.00020 -0.00013 0.00008 2.06765 R21 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R22 2.67065 0.00013 0.00035 0.00008 0.00043 2.67109 R23 2.67065 0.00013 0.00035 0.00008 0.00043 2.67108 R24 2.07269 -0.00006 0.00010 -0.00013 -0.00003 2.07266 R25 2.07861 -0.00013 0.00014 -0.00038 -0.00024 2.07837 A1 1.90048 -0.00003 -0.00030 -0.00032 -0.00062 1.89986 A2 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A3 1.88893 0.00001 0.00023 0.00015 0.00038 1.88931 A4 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A5 1.85085 0.00002 0.00010 0.00017 0.00027 1.85112 A6 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A7 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A8 2.12108 -0.00004 -0.00007 -0.00010 -0.00017 2.12091 A9 2.16468 0.00004 0.00001 0.00015 0.00016 2.16484 A10 1.99742 0.00000 0.00006 -0.00005 0.00001 1.99743 A11 2.16468 0.00004 0.00001 0.00015 0.00016 2.16484 A12 2.12108 -0.00004 -0.00007 -0.00010 -0.00017 2.12091 A13 1.90044 -0.00003 -0.00029 -0.00031 -0.00060 1.89984 A14 1.96479 0.00001 0.00005 0.00014 0.00020 1.96498 A15 1.88895 0.00001 0.00022 0.00015 0.00037 1.88932 A16 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A17 1.85087 0.00002 0.00010 0.00016 0.00026 1.85113 A18 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A19 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A20 1.98689 -0.00007 -0.00069 -0.00046 -0.00115 1.98574 A21 1.90802 0.00003 0.00046 0.00002 0.00049 1.90851 A22 1.83078 0.00003 0.00003 0.00016 0.00018 1.83096 A23 1.95489 -0.00002 0.00031 -0.00038 -0.00007 1.95482 A24 1.87155 0.00002 0.00003 0.00058 0.00061 1.87216 A25 1.91151 0.00000 -0.00015 0.00007 -0.00007 1.91144 A26 1.98695 -0.00007 -0.00070 -0.00048 -0.00118 1.98577 A27 1.90799 0.00003 0.00047 0.00003 0.00050 1.90849 A28 1.83077 0.00003 0.00003 0.00016 0.00018 1.83096 A29 1.95491 -0.00002 0.00031 -0.00039 -0.00008 1.95483 A30 1.87152 0.00003 0.00003 0.00059 0.00062 1.87215 A31 1.90633 -0.00001 -0.00001 -0.00009 -0.00009 1.90624 A32 1.90889 0.00000 0.00007 0.00000 0.00006 1.90895 A33 1.91189 -0.00001 0.00016 -0.00025 -0.00009 1.91179 A34 1.93678 0.00002 -0.00012 0.00028 0.00015 1.93693 A35 1.86495 -0.00001 -0.00016 -0.00011 -0.00028 1.86468 A36 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A37 1.90888 0.00000 0.00007 0.00000 0.00006 1.90895 A38 1.90631 -0.00001 0.00000 -0.00008 -0.00008 1.90623 A39 1.91190 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A40 1.93677 0.00002 -0.00012 0.00028 0.00016 1.93693 A41 1.93440 0.00001 0.00007 0.00017 0.00023 1.93463 A42 1.86496 -0.00001 -0.00016 -0.00012 -0.00028 1.86468 A43 1.89699 0.00001 0.00049 0.00059 0.00106 1.89805 A44 1.89697 0.00001 0.00049 0.00059 0.00107 1.89804 A45 1.88486 -0.00005 0.00011 0.00010 0.00020 1.88506 A46 1.89921 0.00002 -0.00041 0.00048 0.00006 1.89928 A47 1.92987 -0.00004 -0.00012 -0.00060 -0.00071 1.92916 A48 1.89919 0.00002 -0.00041 0.00048 0.00008 1.89926 A49 1.92989 -0.00004 -0.00012 -0.00061 -0.00072 1.92917 A50 1.92002 0.00009 0.00092 0.00018 0.00109 1.92111 D1 0.99622 0.00002 0.00038 0.00019 0.00056 0.99678 D2 -2.14534 0.00002 0.00041 0.00075 0.00116 -2.14418 D3 3.12551 0.00000 0.00011 -0.00010 0.00001 3.12552 D4 -0.01604 0.00000 0.00014 0.00046 0.00060 -0.01544 D5 -1.00831 0.00001 0.00029 0.00007 0.00036 -1.00795 D6 2.13332 0.00000 0.00032 0.00063 0.00096 2.13428 D7 -0.94543 -0.00002 -0.00025 -0.00025 -0.00050 -0.94593 D8 1.09761 -0.00002 -0.00075 -0.00030 -0.00106 1.09655 D9 -3.09334 -0.00001 -0.00084 0.00016 -0.00068 -3.09403 D10 -3.10384 -0.00001 -0.00007 -0.00014 -0.00021 -3.10405 D11 -1.06081 0.00000 -0.00057 -0.00019 -0.00076 -1.06157 D12 1.03143 0.00000 -0.00066 0.00028 -0.00039 1.03104 D13 1.08365 -0.00001 -0.00007 -0.00014 -0.00022 1.08344 D14 3.12669 -0.00001 -0.00058 -0.00019 -0.00077 3.12592 D15 -1.06426 0.00000 -0.00067 0.00027 -0.00040 -1.06466 D16 0.95506 -0.00001 -0.00028 -0.00005 -0.00032 0.95474 D17 -1.16767 -0.00002 -0.00016 -0.00034 -0.00050 -1.16817 D18 3.07838 0.00000 -0.00005 -0.00001 -0.00006 3.07832 D19 -1.08180 0.00001 -0.00009 0.00016 0.00007 -1.08173 D20 3.07865 0.00000 0.00002 -0.00013 -0.00011 3.07854 D21 1.04152 0.00002 0.00013 0.00020 0.00033 1.04185 D22 3.12024 0.00001 -0.00006 0.00022 0.00016 3.12040 D23 0.99751 -0.00001 0.00005 -0.00007 -0.00002 0.99749 D24 -1.03962 0.00002 0.00016 0.00026 0.00042 -1.03920 D25 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 D26 -3.14154 0.00000 0.00003 0.00058 0.00061 -3.14094 D27 3.14153 0.00000 -0.00003 -0.00058 -0.00060 3.14093 D28 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.99622 -0.00002 -0.00038 -0.00018 -0.00056 -0.99678 D30 -3.12549 0.00000 -0.00011 0.00010 -0.00002 -3.12551 D31 1.00831 -0.00001 -0.00029 -0.00007 -0.00036 1.00795 D32 2.14530 -0.00002 -0.00040 -0.00074 -0.00114 2.14417 D33 0.01603 0.00000 -0.00014 -0.00046 -0.00060 0.01544 D34 -2.13335 -0.00001 -0.00032 -0.00063 -0.00094 -2.13429 D35 0.94557 0.00002 0.00021 0.00021 0.00042 0.94600 D36 -1.09744 0.00002 0.00071 0.00025 0.00096 -1.09647 D37 3.09350 0.00001 0.00080 -0.00021 0.00060 3.09410 D38 3.10396 0.00001 0.00004 0.00010 0.00014 3.10410 D39 1.06095 0.00000 0.00054 0.00014 0.00068 1.06163 D40 -1.03130 0.00000 0.00063 -0.00031 0.00032 -1.03098 D41 -1.08353 0.00001 0.00004 0.00010 0.00015 -1.08338 D42 -3.12654 0.00001 0.00054 0.00014 0.00069 -3.12585 D43 1.06440 0.00000 0.00063 -0.00031 0.00032 1.06472 D44 1.16779 0.00002 0.00013 0.00030 0.00044 1.16822 D45 -0.95496 0.00001 0.00025 0.00002 0.00027 -0.95470 D46 -3.07827 0.00000 0.00002 -0.00003 0.00000 -3.07828 D47 -3.07856 0.00000 -0.00004 0.00010 0.00006 -3.07850 D48 1.08188 -0.00001 0.00007 -0.00018 -0.00011 1.08177 D49 -1.04144 -0.00002 -0.00015 -0.00023 -0.00038 -1.04182 D50 -0.99741 0.00001 -0.00008 0.00004 -0.00004 -0.99744 D51 -3.12015 -0.00001 0.00004 -0.00024 -0.00021 -3.12036 D52 1.03972 -0.00002 -0.00019 -0.00029 -0.00048 1.03924 D53 -0.00010 0.00000 0.00002 0.00003 0.00006 -0.00004 D54 -2.13910 0.00006 0.00093 0.00047 0.00140 -2.13771 D55 2.11978 0.00002 0.00072 -0.00013 0.00059 2.12037 D56 2.13884 -0.00006 -0.00087 -0.00039 -0.00125 2.13759 D57 -0.00017 0.00000 0.00004 0.00005 0.00009 -0.00008 D58 -2.02447 -0.00004 -0.00017 -0.00055 -0.00072 -2.02518 D59 -2.12002 -0.00002 -0.00066 0.00021 -0.00046 -2.12048 D60 2.02416 0.00004 0.00024 0.00065 0.00088 2.02505 D61 -0.00014 0.00000 0.00003 0.00004 0.00008 -0.00006 D62 1.85957 0.00002 0.00090 0.00199 0.00289 1.86247 D63 -0.22974 0.00003 0.00146 0.00206 0.00351 -0.22623 D64 -2.31088 0.00003 0.00107 0.00214 0.00321 -2.30767 D65 -1.85932 -0.00002 -0.00096 -0.00207 -0.00303 -1.86235 D66 0.23001 -0.00003 -0.00152 -0.00214 -0.00366 0.22635 D67 2.31116 -0.00003 -0.00113 -0.00223 -0.00336 2.30779 D68 -0.00007 0.00000 0.00002 0.00002 0.00004 -0.00003 D69 2.10418 0.00000 -0.00002 0.00010 0.00008 2.10426 D70 -2.10977 0.00000 -0.00026 0.00024 -0.00002 -2.10979 D71 -2.10434 0.00000 0.00006 -0.00005 0.00002 -2.10433 D72 -0.00009 0.00000 0.00002 0.00003 0.00005 -0.00004 D73 2.06914 0.00000 -0.00022 0.00017 -0.00004 2.06910 D74 2.10961 0.00000 0.00030 -0.00019 0.00011 2.10972 D75 -2.06932 0.00000 0.00027 -0.00012 0.00015 -2.06917 D76 -0.00009 0.00000 0.00002 0.00003 0.00005 -0.00004 D77 0.38391 -0.00007 -0.00253 -0.00360 -0.00612 0.37779 D78 2.44279 -0.00007 -0.00317 -0.00270 -0.00588 2.43691 D79 -1.72975 0.00003 -0.00238 -0.00255 -0.00493 -1.73468 D80 -0.38403 0.00007 0.00255 0.00363 0.00618 -0.37784 D81 -2.44293 0.00007 0.00320 0.00275 0.00595 -2.43697 D82 1.72962 -0.00003 0.00241 0.00259 0.00500 1.73462 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.008232 0.001800 NO RMS Displacement 0.001208 0.001200 NO Predicted change in Energy=-1.503152D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732746 1.294649 0.116055 2 6 0 0.627574 0.668968 1.487343 3 6 0 0.627638 -0.669830 1.486920 4 6 0 0.732857 -1.294636 0.115236 5 6 0 -0.434727 -0.776786 -0.761683 6 6 0 -0.434770 0.777256 -0.761223 7 1 0 0.714000 -2.387938 0.148983 8 1 0 0.713798 2.387929 0.150490 9 6 0 2.038934 -0.777739 -0.557243 10 1 0 2.903600 -1.169607 -0.013214 11 6 0 2.038881 0.778286 -0.556728 12 1 0 2.103902 -1.167937 -1.580920 13 1 0 2.903498 1.169853 -0.012405 14 1 0 2.103860 1.169167 -1.580144 15 1 0 0.558089 1.276885 2.385317 16 1 0 0.558208 -1.278320 2.384510 17 8 0 -1.723595 -1.143518 -0.277101 18 8 0 -1.723697 1.143625 -0.276523 19 1 0 -0.338604 -1.187512 -1.774428 20 1 0 -0.338610 1.188591 -1.773716 21 6 0 -2.342976 -0.000112 0.276894 22 1 0 -3.402842 -0.000080 -0.005353 23 1 0 -2.244072 -0.000392 1.372264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510950 0.000000 3 C 2.397811 1.338797 0.000000 4 C 2.589286 2.397811 1.510950 0.000000 5 C 2.534613 2.876944 2.489232 1.549325 0.000000 6 C 1.549325 2.489248 2.876964 2.534615 1.554042 7 H 3.682783 3.338166 2.179319 1.093986 2.178233 8 H 1.093986 2.179320 3.338167 3.682783 3.488064 9 C 2.540521 2.874930 2.486363 1.557321 2.482095 10 H 3.286621 3.288210 2.771314 2.178131 3.443681 11 C 1.557323 2.486355 2.874916 2.540520 2.928991 12 H 3.290004 3.868850 3.440801 2.184666 2.696069 13 H 2.178128 2.771274 3.288153 3.286591 3.936314 14 H 2.184672 3.440799 3.868853 3.290029 3.301672 15 H 2.276043 1.086623 2.145146 3.434608 3.886754 16 H 3.434607 2.145146 1.086623 2.276043 3.337063 17 O 3.483224 3.453457 2.977323 2.492173 1.424954 18 O 2.492195 2.977414 3.453567 3.483281 2.363218 19 H 3.298915 3.875457 3.440641 2.174933 1.097081 20 H 2.174923 3.440644 3.875451 3.298879 2.212726 21 C 3.341010 3.276740 3.276773 3.341059 2.307223 22 H 4.335223 4.349715 4.349738 4.335254 3.159908 23 H 3.480897 2.950871 2.950935 3.480990 2.903489 6 7 8 9 10 6 C 0.000000 7 H 3.488066 0.000000 8 H 2.178232 4.775867 0.000000 9 C 2.928964 2.201578 3.504044 0.000000 10 H 3.936307 2.510973 4.180681 1.094155 0.000000 11 C 2.482090 3.504042 2.201580 1.556025 2.199417 12 H 3.301596 2.532350 4.192178 1.097448 1.759893 13 H 3.443675 4.180649 2.510983 2.199416 2.339460 14 H 2.696084 4.192206 2.532341 2.200224 2.926554 15 H 3.337082 4.296095 2.500622 3.882401 4.152072 16 H 3.886778 2.500621 4.296095 3.331222 3.355855 17 O 2.363222 2.769838 4.312173 3.790633 4.634787 18 O 1.424953 4.312233 2.769839 4.234127 5.179985 19 H 2.212723 2.499702 4.194834 2.702248 3.689727 20 H 1.097080 4.194797 2.499709 3.316471 4.378629 21 C 2.307215 3.881131 3.881055 4.527872 5.383163 22 H 3.159912 4.761731 4.761680 5.524696 6.413975 23 H 2.903460 3.993368 3.993220 4.761450 5.457577 11 12 13 14 15 11 C 0.000000 12 H 2.200223 0.000000 13 H 1.094155 2.926578 0.000000 14 H 1.097447 2.337104 1.759894 0.000000 15 H 3.331212 4.908944 3.355812 4.257451 0.000000 16 H 3.882384 4.257463 4.152005 4.908943 2.555206 17 O 4.234117 4.043548 5.179937 4.657881 4.260623 18 O 3.790643 4.657820 4.634801 4.043547 3.508517 19 H 3.316563 2.450238 4.378712 3.399605 4.917396 20 H 2.702198 3.399450 3.689693 2.450206 4.255517 21 C 4.527858 4.958832 5.383123 4.958847 3.806882 22 H 5.524692 5.845557 6.413948 5.845586 4.799470 23 H 4.761411 5.384175 5.457496 5.384153 3.241886 16 17 18 19 20 16 H 0.000000 17 O 3.508415 0.000000 18 O 4.260751 2.287143 0.000000 19 H 4.255501 2.040128 3.097805 0.000000 20 H 4.917396 3.097866 2.040116 2.376103 0.000000 21 C 3.806932 1.413478 1.413475 3.104085 3.104110 22 H 4.799507 2.049676 2.049664 3.732181 3.732233 23 H 3.241993 2.073171 2.073177 3.865453 3.865444 21 22 23 21 C 0.000000 22 H 1.096804 0.000000 23 H 1.099826 1.800160 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 -0.731187 -1.294639 0.108008 2 6 0 -0.632551 -0.669318 1.479947 3 6 0 -0.632582 0.669479 1.479874 4 6 0 -0.731234 1.294647 0.107867 5 6 0 0.440513 0.776998 -0.763602 6 6 0 0.440518 -0.777044 -0.763549 7 1 0 -0.712513 2.387940 0.141989 8 1 0 -0.712428 -2.387927 0.142248 9 6 0 -2.034096 0.777957 -0.570977 10 1 0 -2.901342 1.169705 -0.030982 11 6 0 -2.034081 -0.778068 -0.570870 12 1 0 -2.094166 1.168425 -1.594852 13 1 0 -2.901298 -1.169756 -0.030785 14 1 0 -2.094181 -1.168679 -1.594687 15 1 0 -0.567369 -1.277473 2.378083 16 1 0 -0.567425 1.277733 2.377944 17 8 0 1.727061 1.143572 -0.272774 18 8 0 1.727106 -1.143571 -0.272794 19 1 0 0.349237 1.187991 -1.776687 20 1 0 0.349185 -1.188112 -1.776597 21 6 0 2.343762 0.000007 0.283873 22 1 0 3.404964 0.000022 0.006691 23 1 0 2.239628 0.000002 1.378758 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404772 1.1623280 1.0593468 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9088843683 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 2\Endo\endo_products_B3lyp_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000028 -0.000234 0.000005 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709202 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0092 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 0.000011478 0.000040818 -0.000101004 2 6 -0.000014560 -0.000121151 0.000036494 3 6 -0.000014209 0.000121110 0.000036514 4 6 0.000010820 -0.000040562 -0.000100813 5 6 0.000045070 0.000165937 -0.000032065 6 6 0.000044345 -0.000166086 -0.000033350 7 1 -0.000003015 0.000043023 0.000003962 8 1 -0.000003019 -0.000042981 0.000003943 9 6 0.000019495 -0.000026190 0.000027787 10 1 -0.000014822 0.000007348 -0.000018899 11 6 0.000019240 0.000026488 0.000028517 12 1 0.000003050 0.000002618 0.000007370 13 1 -0.000014735 -0.000007361 -0.000019197 14 1 0.000002927 -0.000002530 0.000007210 15 1 -0.000004155 0.000033393 0.000013951 16 1 -0.000004161 -0.000033499 0.000013936 17 8 -0.000065627 -0.000091628 0.000069918 18 8 -0.000063879 0.000092218 0.000071754 19 1 0.000001657 0.000024561 0.000025848 20 1 0.000001524 -0.000025068 0.000025455 21 6 0.000025285 -0.000000328 -0.000002981 22 1 0.000044261 -0.000000392 -0.000007905 23 1 -0.000026970 0.000000262 -0.000056443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166086 RMS 0.000050160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110385 RMS 0.000021159 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.93D-06 DEPred=-1.50D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.71D-02 DXNew= 8.4853D-01 5.1193D-02 Trust test= 1.28D+00 RLast= 1.71D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00516 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03040 0.03160 0.03710 Eigenvalues --- 0.04255 0.04474 0.04639 0.04842 0.04894 Eigenvalues --- 0.04943 0.05013 0.05513 0.06535 0.06881 Eigenvalues --- 0.07491 0.07567 0.07741 0.07923 0.08388 Eigenvalues --- 0.08443 0.08791 0.09269 0.10145 0.10582 Eigenvalues --- 0.11747 0.12150 0.12700 0.15078 0.16000 Eigenvalues --- 0.16846 0.18526 0.21787 0.24100 0.24230 Eigenvalues --- 0.25539 0.25928 0.27388 0.28068 0.28670 Eigenvalues --- 0.30310 0.32831 0.32904 0.33024 0.33154 Eigenvalues --- 0.33194 0.33212 0.33380 0.33385 0.33901 Eigenvalues --- 0.34222 0.35734 0.35933 0.36214 0.37029 Eigenvalues --- 0.39092 0.39565 0.52348 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.55031481D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35013 -0.40343 0.04072 0.01260 -0.00001 Iteration 1 RMS(Cart)= 0.00072075 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85528 0.00005 -0.00001 0.00015 0.00014 2.85542 R2 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R3 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R4 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R5 2.52996 -0.00008 -0.00001 -0.00009 -0.00009 2.52987 R6 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R7 2.85528 0.00005 -0.00001 0.00015 0.00013 2.85542 R8 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R9 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R10 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R11 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R12 2.93671 -0.00011 -0.00006 -0.00039 -0.00045 2.93627 R13 2.69277 0.00007 0.00002 0.00001 0.00003 2.69280 R14 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R15 2.69277 0.00007 0.00002 0.00001 0.00003 2.69280 R16 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R17 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R18 2.94046 -0.00001 -0.00004 -0.00004 -0.00009 2.94037 R19 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R20 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R21 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R22 2.67109 0.00000 0.00016 -0.00006 0.00011 2.67119 R23 2.67108 0.00000 0.00016 -0.00005 0.00011 2.67119 R24 2.07266 -0.00004 -0.00006 -0.00003 -0.00009 2.07257 R25 2.07837 -0.00006 -0.00015 -0.00001 -0.00016 2.07822 A1 1.89986 -0.00002 -0.00017 -0.00016 -0.00033 1.89952 A2 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A3 1.88931 0.00001 0.00010 0.00008 0.00018 1.88949 A4 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A5 1.85112 0.00002 0.00010 0.00016 0.00026 1.85139 A6 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A7 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A8 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A9 2.16484 0.00002 0.00012 0.00007 0.00019 2.16503 A10 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A11 2.16484 0.00002 0.00012 0.00007 0.00019 2.16503 A12 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A13 1.89984 -0.00002 -0.00017 -0.00015 -0.00032 1.89952 A14 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A15 1.88932 0.00001 0.00009 0.00007 0.00017 1.88949 A16 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A17 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A18 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A19 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A20 1.98574 -0.00002 -0.00033 -0.00009 -0.00042 1.98532 A21 1.90851 0.00000 0.00013 -0.00002 0.00011 1.90862 A22 1.83096 0.00003 0.00007 0.00019 0.00027 1.83123 A23 1.95482 -0.00001 -0.00003 -0.00008 -0.00012 1.95471 A24 1.87216 0.00000 0.00016 -0.00003 0.00013 1.87229 A25 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A26 1.98577 -0.00002 -0.00034 -0.00010 -0.00044 1.98533 A27 1.90849 0.00000 0.00014 -0.00002 0.00012 1.90861 A28 1.83096 0.00003 0.00008 0.00019 0.00027 1.83122 A29 1.95483 -0.00001 -0.00004 -0.00008 -0.00012 1.95471 A30 1.87215 0.00000 0.00017 -0.00002 0.00014 1.87229 A31 1.90624 0.00001 -0.00003 0.00011 0.00008 1.90632 A32 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A33 1.91179 0.00000 -0.00004 0.00006 0.00001 1.91181 A34 1.93693 0.00001 0.00008 -0.00005 0.00003 1.93697 A35 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A36 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A37 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A38 1.90623 0.00001 -0.00003 0.00012 0.00009 1.90631 A39 1.91180 0.00000 -0.00005 0.00005 0.00001 1.91181 A40 1.93693 0.00001 0.00008 -0.00005 0.00004 1.93697 A41 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A42 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A43 1.89805 -0.00005 0.00027 -0.00014 0.00013 1.89818 A44 1.89804 -0.00005 0.00027 -0.00014 0.00013 1.89818 A45 1.88506 0.00004 0.00005 0.00045 0.00050 1.88556 A46 1.89928 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A47 1.92916 0.00000 -0.00025 0.00016 -0.00009 1.92907 A48 1.89926 -0.00002 0.00004 -0.00025 -0.00021 1.89905 A49 1.92917 0.00000 -0.00026 0.00016 -0.00010 1.92907 A50 1.92111 0.00000 0.00039 -0.00026 0.00012 1.92123 D1 0.99678 0.00001 0.00015 0.00012 0.00027 0.99704 D2 -2.14418 0.00001 0.00034 0.00014 0.00048 -2.14370 D3 3.12552 0.00000 -0.00002 -0.00005 -0.00007 3.12545 D4 -0.01544 0.00000 0.00017 -0.00003 0.00015 -0.01529 D5 -1.00795 -0.00001 0.00007 -0.00003 0.00004 -1.00791 D6 2.13428 -0.00001 0.00026 -0.00001 0.00025 2.13453 D7 -0.94593 -0.00002 -0.00015 -0.00016 -0.00031 -0.94624 D8 1.09655 0.00000 -0.00027 0.00004 -0.00023 1.09632 D9 -3.09403 -0.00001 -0.00019 -0.00007 -0.00026 -3.09429 D10 -3.10405 0.00000 -0.00006 0.00006 0.00000 -3.10405 D11 -1.06157 0.00002 -0.00018 0.00026 0.00008 -1.06149 D12 1.03104 0.00001 -0.00010 0.00015 0.00005 1.03109 D13 1.08344 0.00000 -0.00007 -0.00007 -0.00014 1.08330 D14 3.12592 0.00002 -0.00019 0.00014 -0.00006 3.12586 D15 -1.06466 0.00001 -0.00011 0.00003 -0.00008 -1.06474 D16 0.95474 0.00001 -0.00006 0.00004 -0.00002 0.95471 D17 -1.16817 0.00000 -0.00015 0.00004 -0.00010 -1.16828 D18 3.07832 0.00000 0.00002 -0.00006 -0.00004 3.07828 D19 -1.08173 0.00002 0.00004 0.00010 0.00014 -1.08159 D20 3.07854 0.00001 -0.00004 0.00011 0.00006 3.07860 D21 1.04185 0.00001 0.00012 0.00000 0.00013 1.04198 D22 3.12040 0.00001 0.00007 -0.00002 0.00004 3.12044 D23 0.99749 0.00000 -0.00002 -0.00001 -0.00003 0.99745 D24 -1.03920 0.00000 0.00015 -0.00012 0.00003 -1.03917 D25 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D26 -3.14094 0.00000 0.00020 0.00002 0.00022 -3.14072 D27 3.14093 0.00000 -0.00019 -0.00002 -0.00021 3.14072 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.99678 -0.00001 -0.00015 -0.00012 -0.00027 -0.99705 D30 -3.12551 0.00000 0.00002 0.00004 0.00006 -3.12545 D31 1.00795 0.00001 -0.00007 0.00003 -0.00004 1.00791 D32 2.14417 -0.00001 -0.00034 -0.00014 -0.00047 2.14369 D33 0.01544 0.00000 -0.00017 0.00003 -0.00015 0.01529 D34 -2.13429 0.00001 -0.00026 0.00001 -0.00025 -2.13454 D35 0.94600 0.00002 0.00013 0.00014 0.00027 0.94627 D36 -1.09647 0.00000 0.00025 -0.00006 0.00018 -1.09629 D37 3.09410 0.00001 0.00017 0.00005 0.00021 3.09431 D38 3.10410 0.00000 0.00004 -0.00007 -0.00003 3.10407 D39 1.06163 -0.00002 0.00016 -0.00028 -0.00012 1.06151 D40 -1.03098 -0.00001 0.00008 -0.00017 -0.00009 -1.03107 D41 -1.08338 0.00000 0.00005 0.00005 0.00010 -1.08328 D42 -3.12585 -0.00002 0.00017 -0.00016 0.00001 -3.12584 D43 1.06472 -0.00001 0.00009 -0.00005 0.00004 1.06476 D44 1.16822 0.00000 0.00013 -0.00006 0.00007 1.16829 D45 -0.95470 -0.00001 0.00005 -0.00005 -0.00001 -0.95470 D46 -3.07828 0.00000 -0.00004 0.00004 0.00001 -3.07827 D47 -3.07850 -0.00001 0.00003 -0.00012 -0.00009 -3.07859 D48 1.08177 -0.00002 -0.00006 -0.00011 -0.00016 1.08160 D49 -1.04182 -0.00001 -0.00014 -0.00001 -0.00015 -1.04197 D50 -0.99744 0.00000 0.00000 0.00000 0.00000 -0.99744 D51 -3.12036 -0.00001 -0.00008 0.00001 -0.00007 -3.12043 D52 1.03924 0.00000 -0.00016 0.00010 -0.00006 1.03919 D53 -0.00004 0.00000 0.00002 0.00001 0.00003 -0.00001 D54 -2.13771 0.00001 0.00038 0.00000 0.00038 -2.13732 D55 2.12037 0.00000 0.00016 -0.00004 0.00012 2.12049 D56 2.13759 -0.00001 -0.00034 0.00004 -0.00030 2.13728 D57 -0.00008 0.00000 0.00003 0.00003 0.00005 -0.00003 D58 -2.02518 -0.00001 -0.00020 -0.00002 -0.00021 -2.02540 D59 -2.12048 0.00000 -0.00012 0.00008 -0.00005 -2.12052 D60 2.02505 0.00001 0.00024 0.00006 0.00031 2.02535 D61 -0.00006 0.00000 0.00002 0.00002 0.00004 -0.00002 D62 1.86247 0.00002 0.00082 0.00089 0.00171 1.86418 D63 -0.22623 0.00001 0.00097 0.00078 0.00174 -0.22448 D64 -2.30767 0.00001 0.00089 0.00079 0.00168 -2.30599 D65 -1.86235 -0.00002 -0.00086 -0.00093 -0.00179 -1.86414 D66 0.22635 -0.00001 -0.00101 -0.00082 -0.00183 0.22453 D67 2.30779 -0.00001 -0.00093 -0.00083 -0.00176 2.30603 D68 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 D69 2.10426 0.00001 0.00003 0.00010 0.00013 2.10439 D70 -2.10979 0.00001 0.00001 0.00002 0.00003 -2.10976 D71 -2.10433 -0.00001 0.00000 -0.00008 -0.00008 -2.10441 D72 -0.00004 0.00000 0.00001 0.00001 0.00003 -0.00001 D73 2.06910 0.00000 0.00000 -0.00006 -0.00007 2.06903 D74 2.10972 -0.00001 0.00001 0.00000 0.00001 2.10974 D75 -2.06917 0.00000 0.00003 0.00009 0.00012 -2.06905 D76 -0.00004 0.00000 0.00001 0.00001 0.00003 -0.00001 D77 0.37779 -0.00001 -0.00169 -0.00126 -0.00295 0.37484 D78 2.43691 -0.00001 -0.00159 -0.00145 -0.00305 2.43387 D79 -1.73468 -0.00002 -0.00125 -0.00185 -0.00310 -1.73777 D80 -0.37784 0.00001 0.00170 0.00128 0.00298 -0.37486 D81 -2.43697 0.00001 0.00161 0.00148 0.00309 -2.43389 D82 1.73462 0.00003 0.00127 0.00187 0.00313 1.73775 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005553 0.001800 NO RMS Displacement 0.000721 0.001200 YES Predicted change in Energy=-3.111466D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733111 1.294567 0.115992 2 6 0 0.627892 0.668952 1.487386 3 6 0 0.627941 -0.669797 1.486966 4 6 0 0.733204 -1.294544 0.115180 5 6 0 -0.434732 -0.776658 -0.761237 6 6 0 -0.434780 0.777148 -0.760760 7 1 0 0.714277 -2.387803 0.148899 8 1 0 0.714107 2.387803 0.150395 9 6 0 2.039175 -0.777721 -0.557441 10 1 0 2.903932 -1.169612 -0.013610 11 6 0 2.039123 0.778258 -0.556947 12 1 0 2.104018 -1.167933 -1.581123 13 1 0 2.903847 1.169861 -0.012857 14 1 0 2.103951 1.169126 -1.580379 15 1 0 0.558201 1.277057 2.385249 16 1 0 0.558294 -1.278470 2.384448 17 8 0 -1.723159 -1.143771 -0.275724 18 8 0 -1.723243 1.143880 -0.275055 19 1 0 -0.339105 -1.187245 -1.774058 20 1 0 -0.339160 1.188364 -1.773327 21 6 0 -2.343511 -0.000129 0.276838 22 1 0 -3.402679 -0.000082 -0.007843 23 1 0 -2.247011 -0.000449 1.372340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511022 0.000000 3 C 2.397781 1.338749 0.000000 4 C 2.589111 2.397781 1.511022 0.000000 5 C 2.534435 2.876676 2.488998 1.549318 0.000000 6 C 1.549318 2.489003 2.876682 2.534435 1.553806 7 H 3.682565 3.338077 2.179317 1.093943 2.178155 8 H 1.093943 2.179318 3.338078 3.682565 3.487797 9 C 2.540411 2.875047 2.486530 1.557269 2.482287 10 H 3.286554 3.288414 2.771584 2.178131 3.443840 11 C 1.557270 2.486527 2.875044 2.540411 2.929072 12 H 3.289907 3.868958 3.440946 2.184629 2.696398 13 H 2.178130 2.771571 3.288398 3.286545 3.936385 14 H 2.184631 3.440945 3.868960 3.289914 3.301815 15 H 2.276056 1.086650 2.145231 3.434672 3.886392 16 H 3.434672 2.145231 1.086650 2.276056 3.336653 17 O 3.483130 3.452819 2.976474 2.491838 1.424969 18 O 2.491846 2.976506 3.452854 3.483148 2.363282 19 H 3.298686 3.875251 3.440525 2.174990 1.097057 20 H 2.174986 3.440526 3.875248 3.298674 2.212413 21 C 3.341812 3.277550 3.277559 3.341829 2.307387 22 H 4.335459 4.350726 4.350731 4.335469 3.159016 23 H 3.483763 2.954048 2.954067 3.483793 2.904996 6 7 8 9 10 6 C 0.000000 7 H 3.487797 0.000000 8 H 2.178155 4.775607 0.000000 9 C 2.929062 2.201507 3.503909 0.000000 10 H 3.936382 2.510973 4.180602 1.094137 0.000000 11 C 2.482285 3.503909 2.201508 1.555979 2.199388 12 H 3.301792 2.532279 4.192048 1.097449 1.759818 13 H 3.443837 4.180593 2.510975 2.199388 2.339474 14 H 2.696401 4.192057 2.532276 2.200184 2.926505 15 H 3.336660 4.296141 2.500527 3.882631 4.152490 16 H 3.886399 2.500526 4.296141 3.331436 3.356270 17 O 2.363283 2.769299 4.312060 3.790582 4.634581 18 O 1.424969 4.312079 2.769301 4.234156 5.179898 19 H 2.212412 2.499744 4.194491 2.702607 3.690092 20 H 1.097056 4.194479 2.499747 3.316676 4.378846 21 C 2.307384 3.881679 3.881654 4.528643 5.384024 22 H 3.159017 4.761839 4.761823 5.524541 6.414138 23 H 2.904987 3.995685 3.995637 4.764409 5.460770 11 12 13 14 15 11 C 0.000000 12 H 2.200184 0.000000 13 H 1.094137 2.926511 0.000000 14 H 1.097449 2.337059 1.759819 0.000000 15 H 3.331433 4.909138 3.356256 4.257605 0.000000 16 H 3.882626 4.257609 4.152471 4.909138 2.555527 17 O 4.234152 4.043752 5.179882 4.658152 4.259788 18 O 3.790585 4.658134 4.634585 4.043750 3.507127 19 H 3.316705 2.450806 4.378873 3.399782 4.917091 20 H 2.702590 3.399734 3.690080 2.450793 4.255217 21 C 4.528638 4.959466 5.384011 4.959469 3.807432 22 H 5.524539 5.844895 6.414130 5.844902 4.800682 23 H 4.764397 5.386781 5.460745 5.386773 3.244569 16 17 18 19 20 16 H 0.000000 17 O 3.507091 0.000000 18 O 4.259829 2.287651 0.000000 19 H 4.255212 2.040220 3.097901 0.000000 20 H 4.917091 3.097922 2.040216 2.375609 0.000000 21 C 3.807447 1.413534 1.413533 3.103718 3.103726 22 H 4.800691 2.049530 2.049526 3.730195 3.730212 23 H 3.244601 2.073094 2.073097 3.866317 3.866315 21 22 23 21 C 0.000000 22 H 1.096758 0.000000 23 H 1.099744 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 -0.731367 -1.294554 0.107882 2 6 0 -0.632215 -0.669347 1.479913 3 6 0 -0.632223 0.669402 1.479889 4 6 0 -0.731382 1.294557 0.107834 5 6 0 0.440415 0.776895 -0.763547 6 6 0 0.440416 -0.776911 -0.763528 7 1 0 -0.712575 2.387806 0.141960 8 1 0 -0.712548 -2.387801 0.142046 9 6 0 -2.034372 0.777971 -0.570726 10 1 0 -2.901521 1.169728 -0.030621 11 6 0 -2.034367 -0.778008 -0.570691 12 1 0 -2.094662 1.168488 -1.594570 13 1 0 -2.901507 -1.169746 -0.030557 14 1 0 -2.094665 -1.168571 -1.594516 15 1 0 -0.566525 -1.277720 2.377898 16 1 0 -0.566541 1.277807 2.377851 17 8 0 1.726686 1.143826 -0.272215 18 8 0 1.726701 -1.143825 -0.272221 19 1 0 0.349293 1.187784 -1.776661 20 1 0 0.349276 -1.187825 -1.776630 21 6 0 2.344548 0.000002 0.282755 22 1 0 3.404968 0.000007 0.002776 23 1 0 2.243189 0.000002 1.377819 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406874 1.1622974 1.0592406 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9066149194 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 2\Endo\endo_products_B3lyp_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000015 -0.000088 0.000003 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709603 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0092 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 -0.000001828 0.000024172 -0.000058561 2 6 -0.000001504 -0.000043663 0.000021192 3 6 -0.000001050 0.000043777 0.000021313 4 6 -0.000002358 -0.000024088 -0.000058638 5 6 0.000055966 0.000081893 -0.000014096 6 6 0.000055288 -0.000081966 -0.000014546 7 1 -0.000002342 0.000015148 0.000005292 8 1 -0.000002395 -0.000015187 0.000005295 9 6 0.000011675 -0.000031768 0.000010930 10 1 -0.000009782 0.000003234 -0.000003544 11 6 0.000011477 0.000031913 0.000011321 12 1 -0.000003107 0.000002650 0.000004462 13 1 -0.000009712 -0.000003256 -0.000003674 14 1 -0.000003092 -0.000002670 0.000004398 15 1 -0.000001156 0.000010911 0.000005435 16 1 -0.000001154 -0.000010993 0.000005481 17 8 -0.000045533 0.000012176 0.000043320 18 8 -0.000044827 -0.000011873 0.000043915 19 1 0.000008392 0.000006778 0.000005100 20 1 0.000008415 -0.000006949 0.000005018 21 6 0.000004709 -0.000000272 -0.000061418 22 1 -0.000015892 -0.000000112 0.000024627 23 1 -0.000010190 0.000000146 -0.000002622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081966 RMS 0.000026840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066604 RMS 0.000011583 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.01D-07 DEPred=-3.11D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.83D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00466 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03012 0.03159 0.03710 Eigenvalues --- 0.04255 0.04473 0.04594 0.04838 0.04894 Eigenvalues --- 0.04942 0.05010 0.05546 0.06535 0.06874 Eigenvalues --- 0.07562 0.07568 0.07741 0.07959 0.08391 Eigenvalues --- 0.08445 0.08785 0.09665 0.10147 0.10449 Eigenvalues --- 0.11750 0.12152 0.12470 0.14622 0.16000 Eigenvalues --- 0.16845 0.18528 0.20201 0.24230 0.24781 Eigenvalues --- 0.25539 0.25815 0.27425 0.28068 0.28580 Eigenvalues --- 0.30135 0.32889 0.32904 0.33024 0.33194 Eigenvalues --- 0.33196 0.33228 0.33340 0.33381 0.33904 Eigenvalues --- 0.34497 0.35079 0.35941 0.36214 0.36340 Eigenvalues --- 0.39098 0.39381 0.51258 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.16872814D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12738 -0.02870 -0.18761 0.08311 0.00582 Iteration 1 RMS(Cart)= 0.00014484 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R2 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R3 2.06725 -0.00001 -0.00004 -0.00001 -0.00005 2.06720 R4 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94277 R5 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R6 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R7 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R8 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R9 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R10 2.06725 -0.00001 -0.00004 -0.00001 -0.00005 2.06720 R11 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R12 2.93627 -0.00007 -0.00021 -0.00013 -0.00034 2.93593 R13 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R14 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R15 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R16 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R17 2.06762 -0.00001 -0.00002 -0.00001 -0.00003 2.06758 R18 2.94037 0.00002 0.00000 0.00008 0.00007 2.94045 R19 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R20 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R21 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R22 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R23 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R24 2.07257 0.00001 -0.00005 0.00008 0.00002 2.07259 R25 2.07822 0.00000 -0.00010 0.00009 -0.00001 2.07820 A1 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A2 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A3 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A4 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A5 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A6 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A7 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A8 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A9 2.16503 0.00001 0.00009 -0.00002 0.00008 2.16511 A10 1.99736 0.00000 -0.00003 0.00000 -0.00002 1.99734 A11 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A12 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A13 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A14 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A15 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A16 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A17 1.85139 0.00000 0.00007 0.00000 0.00008 1.85147 A18 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A19 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A20 1.98532 0.00000 0.00000 -0.00010 -0.00010 1.98522 A21 1.90862 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A22 1.83123 0.00000 0.00006 0.00000 0.00005 1.83128 A23 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A24 1.87229 0.00001 -0.00001 0.00008 0.00007 1.87237 A25 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A26 1.98533 0.00000 -0.00001 -0.00010 -0.00011 1.98522 A27 1.90861 -0.00001 0.00000 -0.00003 -0.00003 1.90858 A28 1.83122 0.00000 0.00006 0.00000 0.00005 1.83128 A29 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A30 1.87229 0.00001 0.00000 0.00008 0.00008 1.87237 A31 1.90632 0.00000 0.00003 -0.00002 0.00000 1.90632 A32 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A33 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A34 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A35 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A36 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A37 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A38 1.90631 0.00000 0.00003 -0.00002 0.00001 1.90632 A39 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A40 1.93697 0.00001 0.00004 0.00000 0.00003 1.93700 A41 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A42 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A43 1.89818 0.00001 0.00002 0.00006 0.00007 1.89825 A44 1.89818 0.00001 0.00002 0.00006 0.00008 1.89825 A45 1.88556 -0.00002 0.00003 0.00001 0.00005 1.88561 A46 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A47 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A48 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A49 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A50 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 D1 0.99704 -0.00001 0.00002 -0.00001 0.00001 0.99705 D2 -2.14370 0.00000 0.00010 -0.00007 0.00003 -2.14366 D3 3.12545 -0.00001 -0.00004 -0.00003 -0.00007 3.12539 D4 -0.01529 0.00000 0.00004 -0.00008 -0.00004 -0.01533 D5 -1.00791 -0.00001 -0.00005 0.00001 -0.00004 -1.00795 D6 2.13453 0.00000 0.00003 -0.00005 -0.00002 2.13452 D7 -0.94624 0.00000 -0.00005 -0.00001 -0.00006 -0.94630 D8 1.09632 0.00000 0.00003 -0.00005 -0.00002 1.09629 D9 -3.09429 0.00000 0.00002 -0.00003 -0.00002 -3.09430 D10 -3.10405 0.00000 0.00000 0.00005 0.00005 -3.10400 D11 -1.06149 0.00000 0.00008 0.00001 0.00009 -1.06140 D12 1.03109 0.00000 0.00007 0.00002 0.00009 1.03118 D13 1.08330 0.00000 -0.00003 -0.00002 -0.00005 1.08325 D14 3.12586 0.00000 0.00005 -0.00006 -0.00002 3.12585 D15 -1.06474 0.00000 0.00004 -0.00005 -0.00001 -1.06475 D16 0.95471 0.00001 0.00005 -0.00001 0.00004 0.95475 D17 -1.16828 0.00000 0.00000 0.00001 0.00001 -1.16826 D18 3.07828 0.00000 0.00004 -0.00004 0.00000 3.07828 D19 -1.08159 0.00001 0.00005 0.00004 0.00009 -1.08150 D20 3.07860 0.00000 0.00000 0.00006 0.00007 3.07867 D21 1.04198 0.00000 0.00004 0.00002 0.00005 1.04203 D22 3.12044 0.00000 0.00003 -0.00002 0.00001 3.12045 D23 0.99745 0.00000 -0.00002 0.00000 -0.00002 0.99743 D24 -1.03917 0.00000 0.00001 -0.00005 -0.00003 -1.03921 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14072 0.00000 0.00008 -0.00006 0.00003 -3.14069 D27 3.14072 0.00000 -0.00008 0.00005 -0.00003 3.14069 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.99705 0.00001 -0.00002 0.00001 -0.00001 -0.99705 D30 -3.12545 0.00001 0.00003 0.00003 0.00007 -3.12538 D31 1.00791 0.00001 0.00005 0.00000 0.00004 1.00795 D32 2.14369 0.00000 -0.00010 0.00007 -0.00003 2.14366 D33 0.01529 0.00000 -0.00004 0.00008 0.00004 0.01533 D34 -2.13454 0.00000 -0.00003 0.00005 0.00002 -2.13452 D35 0.94627 0.00000 0.00004 0.00000 0.00004 0.94631 D36 -1.09629 0.00000 -0.00004 0.00004 0.00001 -1.09628 D37 3.09431 0.00000 -0.00002 0.00003 0.00000 3.09431 D38 3.10407 0.00000 -0.00001 -0.00006 -0.00006 3.10400 D39 1.06151 0.00000 -0.00009 -0.00001 -0.00010 1.06141 D40 -1.03107 0.00000 -0.00007 -0.00003 -0.00010 -1.03118 D41 -1.08328 0.00000 0.00002 0.00001 0.00004 -1.08324 D42 -3.12584 0.00000 -0.00005 0.00006 0.00000 -3.12584 D43 1.06476 0.00000 -0.00004 0.00004 0.00000 1.06476 D44 1.16829 0.00000 -0.00001 -0.00001 -0.00002 1.16827 D45 -0.95470 -0.00001 -0.00005 0.00001 -0.00005 -0.95475 D46 -3.07827 0.00000 -0.00004 0.00003 -0.00001 -3.07828 D47 -3.07859 0.00000 0.00000 -0.00007 -0.00007 -3.07866 D48 1.08160 -0.00001 -0.00005 -0.00005 -0.00010 1.08150 D49 -1.04197 0.00000 -0.00004 -0.00002 -0.00006 -1.04203 D50 -0.99744 0.00000 0.00002 0.00000 0.00001 -0.99743 D51 -3.12043 0.00000 -0.00003 0.00002 -0.00001 -3.12044 D52 1.03919 0.00000 -0.00002 0.00004 0.00002 1.03921 D53 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D54 -2.13732 0.00000 -0.00003 0.00011 0.00008 -2.13725 D55 2.12049 0.00000 -0.00003 0.00001 -0.00002 2.12047 D56 2.13728 0.00000 0.00004 -0.00009 -0.00005 2.13723 D57 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 D58 -2.02540 0.00000 0.00001 -0.00009 -0.00008 -2.02548 D59 -2.12052 0.00000 0.00004 0.00001 0.00004 -2.12048 D60 2.02535 0.00000 0.00000 0.00011 0.00011 2.02546 D61 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D62 1.86418 0.00001 0.00030 0.00014 0.00044 1.86461 D63 -0.22448 0.00000 0.00024 0.00015 0.00039 -0.22409 D64 -2.30599 0.00001 0.00028 0.00010 0.00038 -2.30561 D65 -1.86414 -0.00001 -0.00031 -0.00015 -0.00046 -1.86460 D66 0.22453 0.00000 -0.00025 -0.00017 -0.00042 0.22411 D67 2.30603 -0.00001 -0.00030 -0.00011 -0.00041 2.30563 D68 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10439 0.00000 0.00005 -0.00003 0.00002 2.10440 D70 -2.10976 0.00000 0.00004 0.00001 0.00004 -2.10971 D71 -2.10441 0.00000 -0.00004 0.00004 0.00000 -2.10441 D72 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D73 2.06903 0.00000 0.00000 0.00004 0.00004 2.06906 D74 2.10974 0.00000 -0.00003 0.00000 -0.00003 2.10970 D75 -2.06905 0.00000 0.00001 -0.00003 -0.00002 -2.06907 D76 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D77 0.37484 -0.00001 -0.00042 -0.00027 -0.00069 0.37415 D78 2.43387 0.00001 -0.00035 -0.00007 -0.00042 2.43344 D79 -1.73777 0.00000 -0.00029 -0.00028 -0.00057 -1.73834 D80 -0.37486 0.00001 0.00043 0.00027 0.00070 -0.37416 D81 -2.43389 -0.00001 0.00035 0.00008 0.00043 -2.43345 D82 1.73775 0.00000 0.00030 0.00029 0.00058 1.73833 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001193 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-4.954119D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5493 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0939 -DE/DX = 0.0 ! ! R4 R(1,11) 1.5573 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3387 -DE/DX = 0.0 ! ! R6 R(2,15) 1.0866 -DE/DX = 0.0 ! ! R7 R(3,4) 1.511 -DE/DX = 0.0 ! ! R8 R(3,16) 1.0866 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5493 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0939 -DE/DX = 0.0 ! ! R11 R(4,9) 1.5573 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5538 -DE/DX = -0.0001 ! ! R13 R(5,17) 1.425 -DE/DX = 0.0001 ! ! R14 R(5,19) 1.0971 -DE/DX = 0.0 ! ! R15 R(6,18) 1.425 -DE/DX = 0.0001 ! ! R16 R(6,20) 1.0971 -DE/DX = 0.0 ! ! R17 R(9,10) 1.0941 -DE/DX = 0.0 ! ! R18 R(9,11) 1.556 -DE/DX = 0.0 ! ! R19 R(9,12) 1.0974 -DE/DX = 0.0 ! ! R20 R(11,13) 1.0941 -DE/DX = 0.0 ! ! R21 R(11,14) 1.0974 -DE/DX = 0.0 ! ! R22 R(17,21) 1.4135 -DE/DX = 0.0 ! ! R23 R(18,21) 1.4135 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0968 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,6) 108.8347 -DE/DX = 0.0 ! ! A2 A(2,1,8) 112.5825 -DE/DX = 0.0 ! ! A3 A(2,1,11) 108.2596 -DE/DX = 0.0 ! ! A4 A(6,1,8) 109.7826 -DE/DX = 0.0 ! ! A5 A(6,1,11) 106.0766 -DE/DX = 0.0 ! ! A6 A(8,1,11) 111.069 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.4404 -DE/DX = 0.0 ! ! A8 A(1,2,15) 121.5123 -DE/DX = 0.0 ! ! A9 A(3,2,15) 124.0472 -DE/DX = 0.0 ! ! A10 A(2,3,4) 114.4404 -DE/DX = 0.0 ! ! A11 A(2,3,16) 124.0472 -DE/DX = 0.0 ! ! A12 A(4,3,16) 121.5123 -DE/DX = 0.0 ! ! A13 A(3,4,5) 108.8343 -DE/DX = 0.0 ! ! A14 A(3,4,7) 112.5825 -DE/DX = 0.0 ! ! A15 A(3,4,9) 108.2598 -DE/DX = 0.0 ! ! A16 A(5,4,7) 109.7826 -DE/DX = 0.0 ! ! A17 A(5,4,9) 106.0768 -DE/DX = 0.0 ! ! A18 A(7,4,9) 111.0691 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.5188 -DE/DX = 0.0 ! ! A20 A(4,5,17) 113.7503 -DE/DX = 0.0 ! ! A21 A(4,5,19) 109.3557 -DE/DX = 0.0 ! ! A22 A(6,5,17) 104.9215 -DE/DX = 0.0 ! ! A23 A(6,5,19) 111.9964 -DE/DX = 0.0 ! ! A24 A(17,5,19) 107.2745 -DE/DX = 0.0 ! ! A25 A(1,6,5) 109.5188 -DE/DX = 0.0 ! ! A26 A(1,6,18) 113.7508 -DE/DX = 0.0 ! ! A27 A(1,6,20) 109.3555 -DE/DX = 0.0 ! ! A28 A(5,6,18) 104.9214 -DE/DX = 0.0 ! ! A29 A(5,6,20) 111.9965 -DE/DX = 0.0 ! ! A30 A(18,6,20) 107.2742 -DE/DX = 0.0 ! ! A31 A(4,9,10) 109.224 -DE/DX = 0.0 ! ! A32 A(4,9,11) 109.3728 -DE/DX = 0.0 ! ! A33 A(4,9,12) 109.5384 -DE/DX = 0.0 ! ! A34 A(10,9,11) 110.98 -DE/DX = 0.0 ! ! A35 A(10,9,12) 106.8328 -DE/DX = 0.0 ! ! A36 A(11,9,12) 110.8462 -DE/DX = 0.0 ! ! A37 A(1,11,9) 109.3727 -DE/DX = 0.0 ! ! A38 A(1,11,13) 109.2238 -DE/DX = 0.0 ! ! A39 A(1,11,14) 109.5385 -DE/DX = 0.0 ! ! A40 A(9,11,13) 110.98 -DE/DX = 0.0 ! ! A41 A(9,11,14) 110.8463 -DE/DX = 0.0 ! ! A42 A(13,11,14) 106.8329 -DE/DX = 0.0 ! ! A43 A(5,17,21) 108.7576 -DE/DX = 0.0 ! ! A44 A(6,18,21) 108.7575 -DE/DX = 0.0 ! ! A45 A(17,21,18) 108.0349 -DE/DX = 0.0 ! ! A46 A(17,21,22) 108.8077 -DE/DX = 0.0 ! ! A47 A(17,21,23) 110.5274 -DE/DX = 0.0 ! ! A48 A(18,21,22) 108.8075 -DE/DX = 0.0 ! ! A49 A(18,21,23) 110.5277 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0783 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 57.1264 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) -122.8249 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.0752 -DE/DX = 0.0 ! ! D4 D(8,1,2,15) -0.876 -DE/DX = 0.0 ! ! D5 D(11,1,2,3) -57.749 -DE/DX = 0.0 ! ! D6 D(11,1,2,15) 122.2998 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -54.2158 -DE/DX = 0.0 ! ! D8 D(2,1,6,18) 62.8142 -DE/DX = 0.0 ! ! D9 D(2,1,6,20) -177.2895 -DE/DX = 0.0 ! ! D10 D(8,1,6,5) -177.8491 -DE/DX = 0.0 ! ! D11 D(8,1,6,18) -60.819 -DE/DX = 0.0 ! ! D12 D(8,1,6,20) 59.0772 -DE/DX = 0.0 ! ! D13 D(11,1,6,5) 62.0686 -DE/DX = 0.0 ! ! D14 D(11,1,6,18) 179.0986 -DE/DX = 0.0 ! ! D15 D(11,1,6,20) -61.0052 -DE/DX = 0.0 ! ! D16 D(2,1,11,9) 54.701 -DE/DX = 0.0 ! ! D17 D(2,1,11,13) -66.9372 -DE/DX = 0.0 ! ! D18 D(2,1,11,14) 176.3726 -DE/DX = 0.0 ! ! D19 D(6,1,11,9) -61.9707 -DE/DX = 0.0 ! ! D20 D(6,1,11,13) 176.391 -DE/DX = 0.0 ! ! D21 D(6,1,11,14) 59.7009 -DE/DX = 0.0 ! ! D22 D(8,1,11,9) 178.7881 -DE/DX = 0.0 ! ! D23 D(8,1,11,13) 57.1499 -DE/DX = 0.0 ! ! D24 D(8,1,11,14) -59.5403 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) -0.0001 -DE/DX = 0.0 ! ! D26 D(1,2,3,16) -179.9498 -DE/DX = 0.0 ! ! D27 D(15,2,3,4) 179.9498 -DE/DX = 0.0 ! ! D28 D(15,2,3,16) 0.0 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -57.1266 -DE/DX = 0.0 ! ! D30 D(2,3,4,7) -179.0751 -DE/DX = 0.0 ! ! D31 D(2,3,4,9) 57.7489 -DE/DX = 0.0 ! ! D32 D(16,3,4,5) 122.8246 -DE/DX = 0.0 ! ! D33 D(16,3,4,7) 0.8761 -DE/DX = 0.0 ! ! D34 D(16,3,4,9) -122.2999 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 54.2171 -DE/DX = 0.0 ! ! D36 D(3,4,5,17) -62.8128 -DE/DX = 0.0 ! ! D37 D(3,4,5,19) 177.2908 -DE/DX = 0.0 ! ! D38 D(7,4,5,6) 177.85 -DE/DX = 0.0 ! ! D39 D(7,4,5,17) 60.8202 -DE/DX = 0.0 ! ! D40 D(7,4,5,19) -59.0762 -DE/DX = 0.0 ! ! D41 D(9,4,5,6) -62.0675 -DE/DX = 0.0 ! ! D42 D(9,4,5,17) -179.0973 -DE/DX = 0.0 ! ! D43 D(9,4,5,19) 61.0063 -DE/DX = 0.0 ! ! D44 D(3,4,9,10) 66.9381 -DE/DX = 0.0 ! ! D45 D(3,4,9,11) -54.7003 -DE/DX = 0.0 ! ! D46 D(3,4,9,12) -176.3718 -DE/DX = 0.0 ! ! D47 D(5,4,9,10) -176.3904 -DE/DX = 0.0 ! ! D48 D(5,4,9,11) 61.9712 -DE/DX = 0.0 ! ! D49 D(5,4,9,12) -59.7003 -DE/DX = 0.0 ! ! D50 D(7,4,9,10) -57.1491 -DE/DX = 0.0 ! ! D51 D(7,4,9,11) -178.7875 -DE/DX = 0.0 ! ! D52 D(7,4,9,12) 59.541 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) -0.0008 -DE/DX = 0.0 ! ! D54 D(4,5,6,18) -122.4597 -DE/DX = 0.0 ! ! D55 D(4,5,6,20) 121.4952 -DE/DX = 0.0 ! ! D56 D(17,5,6,1) 122.4574 -DE/DX = 0.0 ! ! D57 D(17,5,6,18) -0.0015 -DE/DX = 0.0 ! ! D58 D(17,5,6,20) -116.0466 -DE/DX = 0.0 ! ! D59 D(19,5,6,1) -121.4971 -DE/DX = 0.0 ! ! D60 D(19,5,6,18) 116.0441 -DE/DX = 0.0 ! ! D61 D(19,5,6,20) -0.0011 -DE/DX = 0.0 ! ! D62 D(4,5,17,21) 106.8094 -DE/DX = 0.0 ! ! D63 D(6,5,17,21) -12.862 -DE/DX = 0.0 ! ! D64 D(19,5,17,21) -132.1237 -DE/DX = 0.0 ! ! D65 D(1,6,18,21) -106.8073 -DE/DX = 0.0 ! ! D66 D(5,6,18,21) 12.8644 -DE/DX = 0.0 ! ! D67 D(20,6,18,21) 132.126 -DE/DX = 0.0 ! ! D68 D(4,9,11,1) -0.0005 -DE/DX = 0.0 ! ! D69 D(4,9,11,13) 120.5725 -DE/DX = 0.0 ! ! D70 D(4,9,11,14) -120.8802 -DE/DX = 0.0 ! ! D71 D(10,9,11,1) -120.5737 -DE/DX = 0.0 ! ! D72 D(10,9,11,13) -0.0007 -DE/DX = 0.0 ! ! D73 D(10,9,11,14) 118.5466 -DE/DX = 0.0 ! ! D74 D(12,9,11,1) 120.8791 -DE/DX = 0.0 ! ! D75 D(12,9,11,13) -118.5479 -DE/DX = 0.0 ! ! D76 D(12,9,11,14) -0.0006 -DE/DX = 0.0 ! ! D77 D(5,17,21,18) 21.4769 -DE/DX = 0.0 ! ! D78 D(5,17,21,22) 139.4502 -DE/DX = 0.0 ! ! D79 D(5,17,21,23) -99.567 -DE/DX = 0.0 ! ! D80 D(6,18,21,17) -21.4779 -DE/DX = 0.0 ! ! D81 D(6,18,21,22) -139.4514 -DE/DX = 0.0 ! ! D82 D(6,18,21,23) 99.5658 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733111 1.294567 0.115992 2 6 0 0.627892 0.668952 1.487386 3 6 0 0.627941 -0.669797 1.486966 4 6 0 0.733204 -1.294544 0.115180 5 6 0 -0.434732 -0.776658 -0.761237 6 6 0 -0.434780 0.777148 -0.760760 7 1 0 0.714277 -2.387803 0.148899 8 1 0 0.714107 2.387803 0.150395 9 6 0 2.039175 -0.777721 -0.557441 10 1 0 2.903932 -1.169612 -0.013610 11 6 0 2.039123 0.778258 -0.556947 12 1 0 2.104018 -1.167933 -1.581123 13 1 0 2.903847 1.169861 -0.012857 14 1 0 2.103951 1.169126 -1.580379 15 1 0 0.558201 1.277057 2.385249 16 1 0 0.558294 -1.278470 2.384448 17 8 0 -1.723159 -1.143771 -0.275724 18 8 0 -1.723243 1.143880 -0.275055 19 1 0 -0.339105 -1.187245 -1.774058 20 1 0 -0.339160 1.188364 -1.773327 21 6 0 -2.343511 -0.000129 0.276838 22 1 0 -3.402679 -0.000082 -0.007843 23 1 0 -2.247011 -0.000449 1.372340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511022 0.000000 3 C 2.397781 1.338749 0.000000 4 C 2.589111 2.397781 1.511022 0.000000 5 C 2.534435 2.876676 2.488998 1.549318 0.000000 6 C 1.549318 2.489003 2.876682 2.534435 1.553806 7 H 3.682565 3.338077 2.179317 1.093943 2.178155 8 H 1.093943 2.179318 3.338078 3.682565 3.487797 9 C 2.540411 2.875047 2.486530 1.557269 2.482287 10 H 3.286554 3.288414 2.771584 2.178131 3.443840 11 C 1.557270 2.486527 2.875044 2.540411 2.929072 12 H 3.289907 3.868958 3.440946 2.184629 2.696398 13 H 2.178130 2.771571 3.288398 3.286545 3.936385 14 H 2.184631 3.440945 3.868960 3.289914 3.301815 15 H 2.276056 1.086650 2.145231 3.434672 3.886392 16 H 3.434672 2.145231 1.086650 2.276056 3.336653 17 O 3.483130 3.452819 2.976474 2.491838 1.424969 18 O 2.491846 2.976506 3.452854 3.483148 2.363282 19 H 3.298686 3.875251 3.440525 2.174990 1.097057 20 H 2.174986 3.440526 3.875248 3.298674 2.212413 21 C 3.341812 3.277550 3.277559 3.341829 2.307387 22 H 4.335459 4.350726 4.350731 4.335469 3.159016 23 H 3.483763 2.954048 2.954067 3.483793 2.904996 6 7 8 9 10 6 C 0.000000 7 H 3.487797 0.000000 8 H 2.178155 4.775607 0.000000 9 C 2.929062 2.201507 3.503909 0.000000 10 H 3.936382 2.510973 4.180602 1.094137 0.000000 11 C 2.482285 3.503909 2.201508 1.555979 2.199388 12 H 3.301792 2.532279 4.192048 1.097449 1.759818 13 H 3.443837 4.180593 2.510975 2.199388 2.339474 14 H 2.696401 4.192057 2.532276 2.200184 2.926505 15 H 3.336660 4.296141 2.500527 3.882631 4.152490 16 H 3.886399 2.500526 4.296141 3.331436 3.356270 17 O 2.363283 2.769299 4.312060 3.790582 4.634581 18 O 1.424969 4.312079 2.769301 4.234156 5.179898 19 H 2.212412 2.499744 4.194491 2.702607 3.690092 20 H 1.097056 4.194479 2.499747 3.316676 4.378846 21 C 2.307384 3.881679 3.881654 4.528643 5.384024 22 H 3.159017 4.761839 4.761823 5.524541 6.414138 23 H 2.904987 3.995685 3.995637 4.764409 5.460770 11 12 13 14 15 11 C 0.000000 12 H 2.200184 0.000000 13 H 1.094137 2.926511 0.000000 14 H 1.097449 2.337059 1.759819 0.000000 15 H 3.331433 4.909138 3.356256 4.257605 0.000000 16 H 3.882626 4.257609 4.152471 4.909138 2.555527 17 O 4.234152 4.043752 5.179882 4.658152 4.259788 18 O 3.790585 4.658134 4.634585 4.043750 3.507127 19 H 3.316705 2.450806 4.378873 3.399782 4.917091 20 H 2.702590 3.399734 3.690080 2.450793 4.255217 21 C 4.528638 4.959466 5.384011 4.959469 3.807432 22 H 5.524539 5.844895 6.414130 5.844902 4.800682 23 H 4.764397 5.386781 5.460745 5.386773 3.244569 16 17 18 19 20 16 H 0.000000 17 O 3.507091 0.000000 18 O 4.259829 2.287651 0.000000 19 H 4.255212 2.040220 3.097901 0.000000 20 H 4.917091 3.097922 2.040216 2.375609 0.000000 21 C 3.807447 1.413534 1.413533 3.103718 3.103726 22 H 4.800691 2.049530 2.049526 3.730195 3.730212 23 H 3.244601 2.073094 2.073097 3.866317 3.866315 21 22 23 21 C 0.000000 22 H 1.096758 0.000000 23 H 1.099744 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 -0.731367 -1.294554 0.107882 2 6 0 -0.632215 -0.669347 1.479913 3 6 0 -0.632223 0.669402 1.479889 4 6 0 -0.731382 1.294557 0.107834 5 6 0 0.440415 0.776895 -0.763547 6 6 0 0.440416 -0.776911 -0.763528 7 1 0 -0.712575 2.387806 0.141960 8 1 0 -0.712548 -2.387801 0.142046 9 6 0 -2.034372 0.777971 -0.570726 10 1 0 -2.901521 1.169728 -0.030621 11 6 0 -2.034367 -0.778008 -0.570691 12 1 0 -2.094662 1.168488 -1.594570 13 1 0 -2.901507 -1.169746 -0.030557 14 1 0 -2.094665 -1.168571 -1.594516 15 1 0 -0.566525 -1.277720 2.377898 16 1 0 -0.566541 1.277807 2.377851 17 8 0 1.726686 1.143826 -0.272215 18 8 0 1.726701 -1.143825 -0.272221 19 1 0 0.349293 1.187784 -1.776661 20 1 0 0.349276 -1.187825 -1.776630 21 6 0 2.344548 0.000002 0.282755 22 1 0 3.404968 0.000007 0.002776 23 1 0 2.243189 0.000002 1.377819 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406874 1.1622974 1.0592406 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.082385 0.360506 -0.045469 0.008009 -0.048107 0.343218 2 C 0.360506 4.941697 0.664726 -0.045469 -0.028431 -0.026687 3 C -0.045469 0.664726 4.941697 0.360505 -0.026687 -0.028432 4 C 0.008009 -0.045469 0.360505 5.082383 0.343219 -0.048107 5 C -0.048107 -0.028431 -0.026687 0.343219 4.892630 0.331143 6 C 0.343218 -0.026687 -0.028432 -0.048107 0.331143 4.892629 7 H 0.000148 0.006232 -0.036686 0.369219 -0.037270 0.005480 8 H 0.369219 -0.036686 0.006232 0.000148 0.005480 -0.037270 9 C -0.043914 -0.030771 -0.029883 0.327552 -0.033795 -0.016249 10 H 0.001518 0.002201 -0.004543 -0.025572 0.003783 0.000220 11 C 0.327551 -0.029883 -0.030771 -0.043914 -0.016249 -0.033795 12 H 0.001133 0.000968 0.005205 -0.036319 -0.005205 0.001435 13 H -0.025572 -0.004543 0.002201 0.001518 0.000220 0.003783 14 H -0.036319 0.005205 0.000968 0.001133 0.001435 -0.005205 15 H -0.042708 0.367828 -0.047095 0.005446 0.000063 0.002309 16 H 0.005446 -0.047095 0.367828 -0.042708 0.002309 0.000063 17 O 0.000023 -0.000935 0.005344 -0.049862 0.246286 -0.036360 18 O -0.049861 0.005344 -0.000935 0.000024 -0.036361 0.246287 19 H 0.002838 0.000872 0.005960 -0.064674 0.365725 -0.034798 20 H -0.064674 0.005960 0.000872 0.002838 -0.034798 0.365726 21 C 0.000408 0.001171 0.001171 0.000408 -0.059602 -0.059601 22 H -0.000444 0.000368 0.000368 -0.000444 0.003252 0.003253 23 H 0.002649 0.001423 0.001422 0.002649 0.001235 0.001235 7 8 9 10 11 12 1 C 0.000148 0.369219 -0.043914 0.001518 0.327551 0.001133 2 C 0.006232 -0.036686 -0.030771 0.002201 -0.029883 0.000968 3 C -0.036686 0.006232 -0.029883 -0.004543 -0.030771 0.005205 4 C 0.369219 0.000148 0.327552 -0.025572 -0.043914 -0.036319 5 C -0.037270 0.005480 -0.033795 0.003783 -0.016249 -0.005205 6 C 0.005480 -0.037270 -0.016249 0.000220 -0.033795 0.001435 7 H 0.606830 0.000001 -0.036562 -0.002562 0.005288 -0.001858 8 H 0.000001 0.606830 0.005288 -0.000133 -0.036562 -0.000157 9 C -0.036562 0.005288 5.111680 0.367223 0.351543 0.360620 10 H -0.002562 -0.000133 0.367223 0.583397 -0.030269 -0.036783 11 C 0.005288 -0.036562 0.351543 -0.030269 5.111681 -0.032473 12 H -0.001858 -0.000157 0.360620 -0.036783 -0.032473 0.605968 13 H -0.000133 -0.002562 -0.030269 -0.009863 0.367222 0.004279 14 H -0.000157 -0.001858 -0.032473 0.004279 0.360620 -0.008683 15 H -0.000137 -0.005661 -0.000116 -0.000009 0.003026 0.000018 16 H -0.005661 -0.000137 0.003026 0.000506 -0.000116 -0.000170 17 O 0.000432 -0.000065 0.002811 -0.000061 0.000215 0.000069 18 O -0.000065 0.000432 0.000215 0.000001 0.002811 0.000001 19 H -0.003932 -0.000193 0.000160 -0.000230 0.000491 0.006535 20 H -0.000193 -0.003932 0.000491 0.000020 0.000160 -0.000441 21 C -0.000365 -0.000365 -0.000047 0.000002 -0.000047 -0.000008 22 H -0.000004 -0.000004 0.000014 0.000000 0.000014 0.000000 23 H 0.000090 0.000090 -0.000086 0.000001 -0.000086 -0.000003 13 14 15 16 17 18 1 C -0.025572 -0.036319 -0.042708 0.005446 0.000023 -0.049861 2 C -0.004543 0.005205 0.367828 -0.047095 -0.000935 0.005344 3 C 0.002201 0.000968 -0.047095 0.367828 0.005344 -0.000935 4 C 0.001518 0.001133 0.005446 -0.042708 -0.049862 0.000024 5 C 0.000220 0.001435 0.000063 0.002309 0.246286 -0.036361 6 C 0.003783 -0.005205 0.002309 0.000063 -0.036360 0.246287 7 H -0.000133 -0.000157 -0.000137 -0.005661 0.000432 -0.000065 8 H -0.002562 -0.001858 -0.005661 -0.000137 -0.000065 0.000432 9 C -0.030269 -0.032473 -0.000116 0.003026 0.002811 0.000215 10 H -0.009863 0.004279 -0.000009 0.000506 -0.000061 0.000001 11 C 0.367222 0.360620 0.003026 -0.000116 0.000215 0.002811 12 H 0.004279 -0.008683 0.000018 -0.000170 0.000069 0.000001 13 H 0.583397 -0.036783 0.000506 -0.000009 0.000001 -0.000061 14 H -0.036783 0.605967 -0.000170 0.000018 0.000001 0.000069 15 H 0.000506 -0.000170 0.592201 -0.006758 -0.000027 0.000132 16 H -0.000009 0.000018 -0.006758 0.592201 0.000132 -0.000027 17 O 0.000001 0.000001 -0.000027 0.000132 8.247640 -0.048661 18 O -0.000061 0.000069 0.000132 -0.000027 -0.048661 8.247636 19 H 0.000020 -0.000441 0.000019 -0.000173 -0.041649 0.002296 20 H -0.000230 0.006535 -0.000173 0.000019 0.002296 -0.041649 21 C 0.000002 -0.000008 -0.000082 -0.000082 0.264797 0.264798 22 H 0.000000 0.000000 -0.000003 -0.000003 -0.034085 -0.034085 23 H 0.000001 -0.000003 0.000313 0.000313 -0.049626 -0.049625 19 20 21 22 23 1 C 0.002838 -0.064674 0.000408 -0.000444 0.002649 2 C 0.000872 0.005960 0.001171 0.000368 0.001423 3 C 0.005960 0.000872 0.001171 0.000368 0.001422 4 C -0.064674 0.002838 0.000408 -0.000444 0.002649 5 C 0.365725 -0.034798 -0.059602 0.003252 0.001235 6 C -0.034798 0.365726 -0.059601 0.003253 0.001235 7 H -0.003932 -0.000193 -0.000365 -0.000004 0.000090 8 H -0.000193 -0.003932 -0.000365 -0.000004 0.000090 9 C 0.000160 0.000491 -0.000047 0.000014 -0.000086 10 H -0.000230 0.000020 0.000002 0.000000 0.000001 11 C 0.000491 0.000160 -0.000047 0.000014 -0.000086 12 H 0.006535 -0.000441 -0.000008 0.000000 -0.000003 13 H 0.000020 -0.000230 0.000002 0.000000 0.000001 14 H -0.000441 0.006535 -0.000008 0.000000 -0.000003 15 H 0.000019 -0.000173 -0.000082 -0.000003 0.000313 16 H -0.000173 0.000019 -0.000082 -0.000003 0.000313 17 O -0.041649 0.002296 0.264797 -0.034085 -0.049626 18 O 0.002296 -0.041649 0.264798 -0.034085 -0.049625 19 H 0.627301 -0.005568 0.006308 0.000260 -0.000527 20 H -0.005568 0.627299 0.006309 0.000260 -0.000527 21 C 0.006308 0.006309 4.639605 0.364983 0.358832 22 H 0.000260 0.000260 0.364983 0.627351 -0.069858 23 H -0.000527 -0.000527 0.358832 -0.069858 0.673620 Mulliken charges: 1 1 C -0.147984 2 C -0.113998 3 C -0.113997 4 C -0.147984 5 C 0.129724 6 C 0.129724 7 H 0.131865 8 H 0.131865 9 C -0.276459 10 H 0.146875 11 C -0.276459 12 H 0.135870 13 H 0.146875 14 H 0.135870 15 H 0.131078 16 H 0.131078 17 O -0.508717 18 O -0.508716 19 H 0.133402 20 H 0.133402 21 C 0.211412 22 H 0.138806 23 H 0.126467 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016119 2 C 0.017080 3 C 0.017081 4 C -0.016118 5 C 0.263126 6 C 0.263126 9 C 0.006286 11 C 0.006286 17 O -0.508717 18 O -0.508716 21 C 0.476685 Electronic spatial extent (au): = 1343.1038 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3698 YYY= 0.0001 ZZZ= -1.2827 XYY= -6.8158 XXY= 0.0002 XXZ= 3.2842 XZZ= 5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7026 YYYY= -445.6099 ZZZZ= -349.6683 XXXY= 0.0002 XXXZ= 5.4139 YYYX= -0.0003 YYYZ= 0.0002 ZZZX= -2.3190 ZZZY= 0.0000 XXYY= -250.0532 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= -0.0001 YYXZ= -0.8283 ZZXY= 0.0001 N-N= 6.749066149194D+02 E-N=-2.515053760015D+03 KE= 4.960199761998D+02 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RB3LYP|6-31G(d)|C9H12O2|WM1415|12- Dec-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine||Endo products optimise to a minimum B3LYP.||0,1|C,0.7331106 451,1.2945667067,0.1159915871|C,0.6278919584,0.6689519687,1.4873855783 |C,0.6279407903,-0.6697967798,1.4869659103|C,0.7332036105,-1.294543959 2,0.1151798536|C,-0.4347324853,-0.7766584356,-0.7612371516|C,-0.434780 2622,0.7771475613,-0.7607602142|H,0.7142774467,-2.3878032299,0.1488991 557|H,0.7141071681,2.3878033217,0.1503954915|C,2.03917462,-0.777720806 9,-0.5574412098|H,2.9039317515,-1.1696120744,-0.0136104811|C,2.0391227 774,0.7782581955,-0.5569470029|H,2.1040178074,-1.1679328978,-1.5811229 948|H,2.9038470886,1.1698613075,-0.0128565963|H,2.1039506313,1.1691257 188,-1.5803794887|H,0.5582014403,1.277057368,2.3852491381|H,0.55829430 73,-1.2784697992,2.3844480775|O,-1.7231590791,-1.1437709071,-0.2757243 633|O,-1.7232425036,1.143880105,-0.2750546555|H,-0.3391054781,-1.18724 52995,-1.77405848|H,-0.3391597531,1.1883636005,-1.7733265633|C,-2.3435 113165,-0.0001288275,0.2768376612|H,-3.4026786616,-0.000081564,-0.0078 426289|H,-2.2470109734,-0.0004490827,1.3723396568||Version=EM64W-G09Re vD.01|State=1-A|HF=-500.5857096|RMSD=5.394e-009|RMSF=2.684e-005|Dipole =0.6590051,0.0000157,0.0375979|Quadrupole=-0.6952702,-1.3340857,2.0293 559,0.0004615,-1.4609623,-0.0010232|PG=C01 [X(C9H12O2)]||@ MISERY NO LONGER LOVES COMPANY. NOWADAYS IT INSISTS ON IT. -- BAKER'S LAW Job cpu time: 0 days 0 hours 6 minutes 34.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 14:44:59 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 2\Endo\endo_products_B3lyp_opt.chk" ------------------------------------------ Endo products optimise to a minimum B3LYP. ------------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7331106451,1.2945667067,0.1159915871 C,0,0.6278919584,0.6689519687,1.4873855783 C,0,0.6279407903,-0.6697967798,1.4869659103 C,0,0.7332036105,-1.2945439592,0.1151798536 C,0,-0.4347324853,-0.7766584356,-0.7612371516 C,0,-0.4347802622,0.7771475613,-0.7607602142 H,0,0.7142774467,-2.3878032299,0.1488991557 H,0,0.7141071681,2.3878033217,0.1503954915 C,0,2.03917462,-0.7777208069,-0.5574412098 H,0,2.9039317515,-1.1696120744,-0.0136104811 C,0,2.0391227774,0.7782581955,-0.5569470029 H,0,2.1040178074,-1.1679328978,-1.5811229948 H,0,2.9038470886,1.1698613075,-0.0128565963 H,0,2.1039506313,1.1691257188,-1.5803794887 H,0,0.5582014403,1.277057368,2.3852491381 H,0,0.5582943073,-1.2784697992,2.3844480775 O,0,-1.7231590791,-1.1437709071,-0.2757243633 O,0,-1.7232425036,1.143880105,-0.2750546555 H,0,-0.3391054781,-1.1872452995,-1.77405848 H,0,-0.3391597531,1.1883636005,-1.7733265633 C,0,-2.3435113165,-0.0001288275,0.2768376612 H,0,-3.4026786616,-0.000081564,-0.0078426289 H,0,-2.2470109734,-0.0004490827,1.3723396568 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5493 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0939 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.5573 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3387 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.0866 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.511 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.0866 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5493 calculate D2E/DX2 analytically ! ! R10 R(4,7) 1.0939 calculate D2E/DX2 analytically ! ! R11 R(4,9) 1.5573 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5538 calculate D2E/DX2 analytically ! ! R13 R(5,17) 1.425 calculate D2E/DX2 analytically ! ! R14 R(5,19) 1.0971 calculate D2E/DX2 analytically ! ! R15 R(6,18) 1.425 calculate D2E/DX2 analytically ! ! R16 R(6,20) 1.0971 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.0941 calculate D2E/DX2 analytically ! ! R18 R(9,11) 1.556 calculate D2E/DX2 analytically ! ! R19 R(9,12) 1.0974 calculate D2E/DX2 analytically ! ! R20 R(11,13) 1.0941 calculate D2E/DX2 analytically ! ! R21 R(11,14) 1.0974 calculate D2E/DX2 analytically ! ! R22 R(17,21) 1.4135 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.4135 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0968 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0997 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 108.8347 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 112.5825 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 108.2596 calculate D2E/DX2 analytically ! ! A4 A(6,1,8) 109.7826 calculate D2E/DX2 analytically ! ! A5 A(6,1,11) 106.0766 calculate D2E/DX2 analytically ! ! A6 A(8,1,11) 111.069 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.4404 calculate D2E/DX2 analytically ! ! A8 A(1,2,15) 121.5123 calculate D2E/DX2 analytically ! ! A9 A(3,2,15) 124.0472 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 114.4404 calculate D2E/DX2 analytically ! ! A11 A(2,3,16) 124.0472 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 121.5123 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 108.8343 calculate D2E/DX2 analytically ! ! A14 A(3,4,7) 112.5825 calculate D2E/DX2 analytically ! ! A15 A(3,4,9) 108.2598 calculate D2E/DX2 analytically ! ! A16 A(5,4,7) 109.7826 calculate D2E/DX2 analytically ! ! A17 A(5,4,9) 106.0768 calculate D2E/DX2 analytically ! ! A18 A(7,4,9) 111.0691 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.5188 calculate D2E/DX2 analytically ! ! A20 A(4,5,17) 113.7503 calculate D2E/DX2 analytically ! ! A21 A(4,5,19) 109.3557 calculate D2E/DX2 analytically ! ! A22 A(6,5,17) 104.9215 calculate D2E/DX2 analytically ! ! A23 A(6,5,19) 111.9964 calculate D2E/DX2 analytically ! ! A24 A(17,5,19) 107.2745 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 109.5188 calculate D2E/DX2 analytically ! ! A26 A(1,6,18) 113.7508 calculate D2E/DX2 analytically ! ! A27 A(1,6,20) 109.3555 calculate D2E/DX2 analytically ! ! A28 A(5,6,18) 104.9214 calculate D2E/DX2 analytically ! ! A29 A(5,6,20) 111.9965 calculate D2E/DX2 analytically ! ! A30 A(18,6,20) 107.2742 calculate D2E/DX2 analytically ! ! A31 A(4,9,10) 109.224 calculate D2E/DX2 analytically ! ! A32 A(4,9,11) 109.3728 calculate D2E/DX2 analytically ! ! A33 A(4,9,12) 109.5384 calculate D2E/DX2 analytically ! ! A34 A(10,9,11) 110.98 calculate D2E/DX2 analytically ! ! A35 A(10,9,12) 106.8328 calculate D2E/DX2 analytically ! ! A36 A(11,9,12) 110.8462 calculate D2E/DX2 analytically ! ! A37 A(1,11,9) 109.3727 calculate D2E/DX2 analytically ! ! A38 A(1,11,13) 109.2238 calculate D2E/DX2 analytically ! ! A39 A(1,11,14) 109.5385 calculate D2E/DX2 analytically ! ! A40 A(9,11,13) 110.98 calculate D2E/DX2 analytically ! ! A41 A(9,11,14) 110.8463 calculate D2E/DX2 analytically ! ! A42 A(13,11,14) 106.8329 calculate D2E/DX2 analytically ! ! A43 A(5,17,21) 108.7576 calculate D2E/DX2 analytically ! ! A44 A(6,18,21) 108.7575 calculate D2E/DX2 analytically ! ! A45 A(17,21,18) 108.0349 calculate D2E/DX2 analytically ! ! A46 A(17,21,22) 108.8077 calculate D2E/DX2 analytically ! ! A47 A(17,21,23) 110.5274 calculate D2E/DX2 analytically ! ! A48 A(18,21,22) 108.8075 calculate D2E/DX2 analytically ! ! A49 A(18,21,23) 110.5277 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.0783 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 57.1264 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,15) -122.8249 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.0752 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,15) -0.876 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,3) -57.749 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,15) 122.2998 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -54.2158 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,18) 62.8142 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,20) -177.2895 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,5) -177.8491 calculate D2E/DX2 analytically ! ! D11 D(8,1,6,18) -60.819 calculate D2E/DX2 analytically ! ! D12 D(8,1,6,20) 59.0772 calculate D2E/DX2 analytically ! ! D13 D(11,1,6,5) 62.0686 calculate D2E/DX2 analytically ! ! D14 D(11,1,6,18) 179.0986 calculate D2E/DX2 analytically ! ! D15 D(11,1,6,20) -61.0052 calculate D2E/DX2 analytically ! ! D16 D(2,1,11,9) 54.701 calculate D2E/DX2 analytically ! ! D17 D(2,1,11,13) -66.9372 calculate D2E/DX2 analytically ! ! D18 D(2,1,11,14) 176.3726 calculate D2E/DX2 analytically ! ! D19 D(6,1,11,9) -61.9707 calculate D2E/DX2 analytically ! ! D20 D(6,1,11,13) 176.391 calculate D2E/DX2 analytically ! ! D21 D(6,1,11,14) 59.7009 calculate D2E/DX2 analytically ! ! D22 D(8,1,11,9) 178.7881 calculate D2E/DX2 analytically ! ! D23 D(8,1,11,13) 57.1499 calculate D2E/DX2 analytically ! ! D24 D(8,1,11,14) -59.5403 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) -0.0001 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,16) -179.9498 calculate D2E/DX2 analytically ! ! D27 D(15,2,3,4) 179.9498 calculate D2E/DX2 analytically ! ! D28 D(15,2,3,16) 0.0 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) -57.1266 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,7) -179.0751 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,9) 57.7489 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,5) 122.8246 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,7) 0.8761 calculate D2E/DX2 analytically ! ! D34 D(16,3,4,9) -122.2999 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 54.2171 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,17) -62.8128 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,19) 177.2908 calculate D2E/DX2 analytically ! ! D38 D(7,4,5,6) 177.85 calculate D2E/DX2 analytically ! ! D39 D(7,4,5,17) 60.8202 calculate D2E/DX2 analytically ! ! D40 D(7,4,5,19) -59.0762 calculate D2E/DX2 analytically ! ! D41 D(9,4,5,6) -62.0675 calculate D2E/DX2 analytically ! ! D42 D(9,4,5,17) -179.0973 calculate D2E/DX2 analytically ! ! D43 D(9,4,5,19) 61.0063 calculate D2E/DX2 analytically ! ! D44 D(3,4,9,10) 66.9381 calculate D2E/DX2 analytically ! ! D45 D(3,4,9,11) -54.7003 calculate D2E/DX2 analytically ! ! D46 D(3,4,9,12) -176.3718 calculate D2E/DX2 analytically ! ! D47 D(5,4,9,10) -176.3904 calculate D2E/DX2 analytically ! ! D48 D(5,4,9,11) 61.9712 calculate D2E/DX2 analytically ! ! D49 D(5,4,9,12) -59.7003 calculate D2E/DX2 analytically ! ! D50 D(7,4,9,10) -57.1491 calculate D2E/DX2 analytically ! ! D51 D(7,4,9,11) -178.7875 calculate D2E/DX2 analytically ! ! D52 D(7,4,9,12) 59.541 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) -0.0008 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,18) -122.4597 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,20) 121.4952 calculate D2E/DX2 analytically ! ! D56 D(17,5,6,1) 122.4574 calculate D2E/DX2 analytically ! ! D57 D(17,5,6,18) -0.0015 calculate D2E/DX2 analytically ! ! D58 D(17,5,6,20) -116.0466 calculate D2E/DX2 analytically ! ! D59 D(19,5,6,1) -121.4971 calculate D2E/DX2 analytically ! ! D60 D(19,5,6,18) 116.0441 calculate D2E/DX2 analytically ! ! D61 D(19,5,6,20) -0.0011 calculate D2E/DX2 analytically ! ! D62 D(4,5,17,21) 106.8094 calculate D2E/DX2 analytically ! ! D63 D(6,5,17,21) -12.862 calculate D2E/DX2 analytically ! ! D64 D(19,5,17,21) -132.1237 calculate D2E/DX2 analytically ! ! D65 D(1,6,18,21) -106.8073 calculate D2E/DX2 analytically ! ! D66 D(5,6,18,21) 12.8644 calculate D2E/DX2 analytically ! ! D67 D(20,6,18,21) 132.126 calculate D2E/DX2 analytically ! ! D68 D(4,9,11,1) -0.0005 calculate D2E/DX2 analytically ! ! D69 D(4,9,11,13) 120.5725 calculate D2E/DX2 analytically ! ! D70 D(4,9,11,14) -120.8802 calculate D2E/DX2 analytically ! ! D71 D(10,9,11,1) -120.5737 calculate D2E/DX2 analytically ! ! D72 D(10,9,11,13) -0.0007 calculate D2E/DX2 analytically ! ! D73 D(10,9,11,14) 118.5466 calculate D2E/DX2 analytically ! ! D74 D(12,9,11,1) 120.8791 calculate D2E/DX2 analytically ! ! D75 D(12,9,11,13) -118.5479 calculate D2E/DX2 analytically ! ! D76 D(12,9,11,14) -0.0006 calculate D2E/DX2 analytically ! ! D77 D(5,17,21,18) 21.4769 calculate D2E/DX2 analytically ! ! D78 D(5,17,21,22) 139.4502 calculate D2E/DX2 analytically ! ! D79 D(5,17,21,23) -99.567 calculate D2E/DX2 analytically ! ! D80 D(6,18,21,17) -21.4779 calculate D2E/DX2 analytically ! ! D81 D(6,18,21,22) -139.4514 calculate D2E/DX2 analytically ! ! D82 D(6,18,21,23) 99.5658 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 0.733111 1.294567 0.115992 2 6 0 0.627892 0.668952 1.487386 3 6 0 0.627941 -0.669797 1.486966 4 6 0 0.733204 -1.294544 0.115180 5 6 0 -0.434732 -0.776658 -0.761237 6 6 0 -0.434780 0.777148 -0.760760 7 1 0 0.714277 -2.387803 0.148899 8 1 0 0.714107 2.387803 0.150395 9 6 0 2.039175 -0.777721 -0.557441 10 1 0 2.903932 -1.169612 -0.013610 11 6 0 2.039123 0.778258 -0.556947 12 1 0 2.104018 -1.167933 -1.581123 13 1 0 2.903847 1.169861 -0.012857 14 1 0 2.103951 1.169126 -1.580379 15 1 0 0.558201 1.277057 2.385249 16 1 0 0.558294 -1.278470 2.384448 17 8 0 -1.723159 -1.143771 -0.275724 18 8 0 -1.723243 1.143880 -0.275055 19 1 0 -0.339105 -1.187245 -1.774058 20 1 0 -0.339160 1.188364 -1.773327 21 6 0 -2.343511 -0.000129 0.276838 22 1 0 -3.402679 -0.000082 -0.007843 23 1 0 -2.247011 -0.000449 1.372340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511022 0.000000 3 C 2.397781 1.338749 0.000000 4 C 2.589111 2.397781 1.511022 0.000000 5 C 2.534435 2.876676 2.488998 1.549318 0.000000 6 C 1.549318 2.489003 2.876682 2.534435 1.553806 7 H 3.682565 3.338077 2.179317 1.093943 2.178155 8 H 1.093943 2.179318 3.338078 3.682565 3.487797 9 C 2.540411 2.875047 2.486530 1.557269 2.482287 10 H 3.286554 3.288414 2.771584 2.178131 3.443840 11 C 1.557270 2.486527 2.875044 2.540411 2.929072 12 H 3.289907 3.868958 3.440946 2.184629 2.696398 13 H 2.178130 2.771571 3.288398 3.286545 3.936385 14 H 2.184631 3.440945 3.868960 3.289914 3.301815 15 H 2.276056 1.086650 2.145231 3.434672 3.886392 16 H 3.434672 2.145231 1.086650 2.276056 3.336653 17 O 3.483130 3.452819 2.976474 2.491838 1.424969 18 O 2.491846 2.976506 3.452854 3.483148 2.363282 19 H 3.298686 3.875251 3.440525 2.174990 1.097057 20 H 2.174986 3.440526 3.875248 3.298674 2.212413 21 C 3.341812 3.277550 3.277559 3.341829 2.307387 22 H 4.335459 4.350726 4.350731 4.335469 3.159016 23 H 3.483763 2.954048 2.954067 3.483793 2.904996 6 7 8 9 10 6 C 0.000000 7 H 3.487797 0.000000 8 H 2.178155 4.775607 0.000000 9 C 2.929062 2.201507 3.503909 0.000000 10 H 3.936382 2.510973 4.180602 1.094137 0.000000 11 C 2.482285 3.503909 2.201508 1.555979 2.199388 12 H 3.301792 2.532279 4.192048 1.097449 1.759818 13 H 3.443837 4.180593 2.510975 2.199388 2.339474 14 H 2.696401 4.192057 2.532276 2.200184 2.926505 15 H 3.336660 4.296141 2.500527 3.882631 4.152490 16 H 3.886399 2.500526 4.296141 3.331436 3.356270 17 O 2.363283 2.769299 4.312060 3.790582 4.634581 18 O 1.424969 4.312079 2.769301 4.234156 5.179898 19 H 2.212412 2.499744 4.194491 2.702607 3.690092 20 H 1.097056 4.194479 2.499747 3.316676 4.378846 21 C 2.307384 3.881679 3.881654 4.528643 5.384024 22 H 3.159017 4.761839 4.761823 5.524541 6.414138 23 H 2.904987 3.995685 3.995637 4.764409 5.460770 11 12 13 14 15 11 C 0.000000 12 H 2.200184 0.000000 13 H 1.094137 2.926511 0.000000 14 H 1.097449 2.337059 1.759819 0.000000 15 H 3.331433 4.909138 3.356256 4.257605 0.000000 16 H 3.882626 4.257609 4.152471 4.909138 2.555527 17 O 4.234152 4.043752 5.179882 4.658152 4.259788 18 O 3.790585 4.658134 4.634585 4.043750 3.507127 19 H 3.316705 2.450806 4.378873 3.399782 4.917091 20 H 2.702590 3.399734 3.690080 2.450793 4.255217 21 C 4.528638 4.959466 5.384011 4.959469 3.807432 22 H 5.524539 5.844895 6.414130 5.844902 4.800682 23 H 4.764397 5.386781 5.460745 5.386773 3.244569 16 17 18 19 20 16 H 0.000000 17 O 3.507091 0.000000 18 O 4.259829 2.287651 0.000000 19 H 4.255212 2.040220 3.097901 0.000000 20 H 4.917091 3.097922 2.040216 2.375609 0.000000 21 C 3.807447 1.413534 1.413533 3.103718 3.103726 22 H 4.800691 2.049530 2.049526 3.730195 3.730212 23 H 3.244601 2.073094 2.073097 3.866317 3.866315 21 22 23 21 C 0.000000 22 H 1.096758 0.000000 23 H 1.099744 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 -0.731367 -1.294554 0.107882 2 6 0 -0.632215 -0.669347 1.479913 3 6 0 -0.632223 0.669402 1.479889 4 6 0 -0.731382 1.294557 0.107834 5 6 0 0.440415 0.776895 -0.763547 6 6 0 0.440416 -0.776911 -0.763528 7 1 0 -0.712575 2.387806 0.141960 8 1 0 -0.712548 -2.387801 0.142046 9 6 0 -2.034372 0.777971 -0.570726 10 1 0 -2.901521 1.169728 -0.030621 11 6 0 -2.034367 -0.778008 -0.570691 12 1 0 -2.094662 1.168488 -1.594570 13 1 0 -2.901507 -1.169746 -0.030557 14 1 0 -2.094665 -1.168571 -1.594516 15 1 0 -0.566525 -1.277720 2.377898 16 1 0 -0.566541 1.277807 2.377851 17 8 0 1.726686 1.143826 -0.272215 18 8 0 1.726701 -1.143825 -0.272221 19 1 0 0.349293 1.187784 -1.776661 20 1 0 0.349276 -1.187825 -1.776630 21 6 0 2.344548 0.000002 0.282755 22 1 0 3.404968 0.000007 0.002776 23 1 0 2.243189 0.000002 1.377819 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406874 1.1622974 1.0592406 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9066149194 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 2\Endo\endo_products_B3lyp_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709603 A.U. after 1 cycles NFock= 1 Conv=0.56D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.50D+01 3.70D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D+01 7.78D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 5.76D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.89D-04 2.18D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-07 9.30D-05. 46 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.19D-10 2.61D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.27D-13 7.51D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.67D-16 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 396 with 72 vectors. Isotropic polarizability for W= 0.000000 88.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.082385 0.360506 -0.045469 0.008009 -0.048107 0.343218 2 C 0.360506 4.941699 0.664726 -0.045469 -0.028431 -0.026687 3 C -0.045469 0.664726 4.941695 0.360505 -0.026687 -0.028432 4 C 0.008009 -0.045469 0.360505 5.082382 0.343219 -0.048107 5 C -0.048107 -0.028431 -0.026687 0.343219 4.892629 0.331143 6 C 0.343218 -0.026687 -0.028432 -0.048107 0.331143 4.892629 7 H 0.000148 0.006232 -0.036686 0.369219 -0.037270 0.005480 8 H 0.369219 -0.036686 0.006232 0.000148 0.005480 -0.037270 9 C -0.043914 -0.030771 -0.029883 0.327552 -0.033795 -0.016249 10 H 0.001518 0.002201 -0.004543 -0.025572 0.003783 0.000220 11 C 0.327551 -0.029883 -0.030771 -0.043914 -0.016249 -0.033795 12 H 0.001133 0.000968 0.005205 -0.036319 -0.005205 0.001435 13 H -0.025572 -0.004543 0.002201 0.001518 0.000220 0.003783 14 H -0.036319 0.005205 0.000968 0.001133 0.001435 -0.005205 15 H -0.042708 0.367828 -0.047095 0.005446 0.000063 0.002309 16 H 0.005446 -0.047095 0.367828 -0.042708 0.002309 0.000063 17 O 0.000023 -0.000935 0.005344 -0.049862 0.246286 -0.036360 18 O -0.049861 0.005344 -0.000935 0.000024 -0.036361 0.246287 19 H 0.002838 0.000872 0.005960 -0.064674 0.365725 -0.034798 20 H -0.064674 0.005960 0.000872 0.002838 -0.034798 0.365726 21 C 0.000408 0.001171 0.001171 0.000408 -0.059602 -0.059601 22 H -0.000444 0.000368 0.000368 -0.000444 0.003252 0.003253 23 H 0.002649 0.001423 0.001422 0.002649 0.001235 0.001235 7 8 9 10 11 12 1 C 0.000148 0.369219 -0.043914 0.001518 0.327551 0.001133 2 C 0.006232 -0.036686 -0.030771 0.002201 -0.029883 0.000968 3 C -0.036686 0.006232 -0.029883 -0.004543 -0.030771 0.005205 4 C 0.369219 0.000148 0.327552 -0.025572 -0.043914 -0.036319 5 C -0.037270 0.005480 -0.033795 0.003783 -0.016249 -0.005205 6 C 0.005480 -0.037270 -0.016249 0.000220 -0.033795 0.001435 7 H 0.606830 0.000001 -0.036562 -0.002562 0.005288 -0.001858 8 H 0.000001 0.606830 0.005288 -0.000133 -0.036562 -0.000157 9 C -0.036562 0.005288 5.111680 0.367223 0.351543 0.360620 10 H -0.002562 -0.000133 0.367223 0.583397 -0.030269 -0.036783 11 C 0.005288 -0.036562 0.351543 -0.030269 5.111682 -0.032473 12 H -0.001858 -0.000157 0.360620 -0.036783 -0.032473 0.605968 13 H -0.000133 -0.002562 -0.030269 -0.009863 0.367222 0.004279 14 H -0.000157 -0.001858 -0.032473 0.004279 0.360620 -0.008683 15 H -0.000137 -0.005661 -0.000116 -0.000009 0.003026 0.000018 16 H -0.005661 -0.000137 0.003026 0.000506 -0.000116 -0.000170 17 O 0.000432 -0.000065 0.002811 -0.000061 0.000215 0.000069 18 O -0.000065 0.000432 0.000215 0.000001 0.002811 0.000001 19 H -0.003932 -0.000193 0.000160 -0.000230 0.000491 0.006535 20 H -0.000193 -0.003932 0.000491 0.000020 0.000160 -0.000441 21 C -0.000365 -0.000365 -0.000047 0.000002 -0.000047 -0.000008 22 H -0.000004 -0.000004 0.000014 0.000000 0.000014 0.000000 23 H 0.000090 0.000090 -0.000086 0.000001 -0.000086 -0.000003 13 14 15 16 17 18 1 C -0.025572 -0.036319 -0.042708 0.005446 0.000023 -0.049861 2 C -0.004543 0.005205 0.367828 -0.047095 -0.000935 0.005344 3 C 0.002201 0.000968 -0.047095 0.367828 0.005344 -0.000935 4 C 0.001518 0.001133 0.005446 -0.042708 -0.049862 0.000024 5 C 0.000220 0.001435 0.000063 0.002309 0.246286 -0.036361 6 C 0.003783 -0.005205 0.002309 0.000063 -0.036360 0.246287 7 H -0.000133 -0.000157 -0.000137 -0.005661 0.000432 -0.000065 8 H -0.002562 -0.001858 -0.005661 -0.000137 -0.000065 0.000432 9 C -0.030269 -0.032473 -0.000116 0.003026 0.002811 0.000215 10 H -0.009863 0.004279 -0.000009 0.000506 -0.000061 0.000001 11 C 0.367222 0.360620 0.003026 -0.000116 0.000215 0.002811 12 H 0.004279 -0.008683 0.000018 -0.000170 0.000069 0.000001 13 H 0.583397 -0.036783 0.000506 -0.000009 0.000001 -0.000061 14 H -0.036783 0.605967 -0.000170 0.000018 0.000001 0.000069 15 H 0.000506 -0.000170 0.592201 -0.006758 -0.000027 0.000132 16 H -0.000009 0.000018 -0.006758 0.592201 0.000132 -0.000027 17 O 0.000001 0.000001 -0.000027 0.000132 8.247640 -0.048661 18 O -0.000061 0.000069 0.000132 -0.000027 -0.048661 8.247637 19 H 0.000020 -0.000441 0.000019 -0.000173 -0.041649 0.002296 20 H -0.000230 0.006535 -0.000173 0.000019 0.002296 -0.041649 21 C 0.000002 -0.000008 -0.000082 -0.000082 0.264797 0.264798 22 H 0.000000 0.000000 -0.000003 -0.000003 -0.034085 -0.034085 23 H 0.000001 -0.000003 0.000313 0.000313 -0.049626 -0.049625 19 20 21 22 23 1 C 0.002838 -0.064674 0.000408 -0.000444 0.002649 2 C 0.000872 0.005960 0.001171 0.000368 0.001423 3 C 0.005960 0.000872 0.001171 0.000368 0.001422 4 C -0.064674 0.002838 0.000408 -0.000444 0.002649 5 C 0.365725 -0.034798 -0.059602 0.003252 0.001235 6 C -0.034798 0.365726 -0.059601 0.003253 0.001235 7 H -0.003932 -0.000193 -0.000365 -0.000004 0.000090 8 H -0.000193 -0.003932 -0.000365 -0.000004 0.000090 9 C 0.000160 0.000491 -0.000047 0.000014 -0.000086 10 H -0.000230 0.000020 0.000002 0.000000 0.000001 11 C 0.000491 0.000160 -0.000047 0.000014 -0.000086 12 H 0.006535 -0.000441 -0.000008 0.000000 -0.000003 13 H 0.000020 -0.000230 0.000002 0.000000 0.000001 14 H -0.000441 0.006535 -0.000008 0.000000 -0.000003 15 H 0.000019 -0.000173 -0.000082 -0.000003 0.000313 16 H -0.000173 0.000019 -0.000082 -0.000003 0.000313 17 O -0.041649 0.002296 0.264797 -0.034085 -0.049626 18 O 0.002296 -0.041649 0.264798 -0.034085 -0.049625 19 H 0.627301 -0.005568 0.006308 0.000260 -0.000527 20 H -0.005568 0.627299 0.006309 0.000260 -0.000527 21 C 0.006308 0.006309 4.639605 0.364983 0.358832 22 H 0.000260 0.000260 0.364983 0.627351 -0.069858 23 H -0.000527 -0.000527 0.358832 -0.069858 0.673620 Mulliken charges: 1 1 C -0.147984 2 C -0.114000 3 C -0.113995 4 C -0.147983 5 C 0.129724 6 C 0.129724 7 H 0.131865 8 H 0.131865 9 C -0.276459 10 H 0.146875 11 C -0.276459 12 H 0.135870 13 H 0.146875 14 H 0.135870 15 H 0.131078 16 H 0.131078 17 O -0.508717 18 O -0.508716 19 H 0.133402 20 H 0.133402 21 C 0.211413 22 H 0.138806 23 H 0.126467 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016119 2 C 0.017078 3 C 0.017083 4 C -0.016118 5 C 0.263126 6 C 0.263126 9 C 0.006286 11 C 0.006286 17 O -0.508717 18 O -0.508716 21 C 0.476685 APT charges: 1 1 C 0.049082 2 C -0.035103 3 C -0.035099 4 C 0.049087 5 C 0.434933 6 C 0.434934 7 H -0.043183 8 H -0.043182 9 C 0.091033 10 H -0.040329 11 C 0.091033 12 H -0.042335 13 H -0.040329 14 H -0.042335 15 H 0.011831 16 H 0.011830 17 O -0.688287 18 O -0.688287 19 H -0.070863 20 H -0.070860 21 C 0.839483 22 H -0.079991 23 H -0.093062 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.005900 2 C -0.023272 3 C -0.023269 4 C 0.005904 5 C 0.364070 6 C 0.364075 9 C 0.008369 11 C 0.008369 17 O -0.688287 18 O -0.688287 21 C 0.666430 Electronic spatial extent (au): = 1343.1038 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8811 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3698 YYY= 0.0001 ZZZ= -1.2827 XYY= -6.8158 XXY= 0.0002 XXZ= 3.2842 XZZ= 5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7027 YYYY= -445.6099 ZZZZ= -349.6682 XXXY= 0.0002 XXXZ= 5.4139 YYYX= -0.0003 YYYZ= 0.0003 ZZZX= -2.3190 ZZZY= 0.0000 XXYY= -250.0532 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= -0.0001 YYXZ= -0.8283 ZZXY= 0.0001 N-N= 6.749066149194D+02 E-N=-2.515053759194D+03 KE= 4.960199762213D+02 Exact polarizability: 91.661 0.000 87.263 4.524 0.000 85.071 Approx polarizability: 121.204 0.000 141.886 5.895 0.000 125.786 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 --- -5.8835 0.0008 0.0011 0.0011 8.7554 9.7006 Low frequencies --- 82.0109 179.8715 221.6563 Diagonal vibrational polarizability: 11.8385773 3.6653095 7.4609750 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 -- 82.0107 179.8668 221.6559 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0565 6.1521 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 -0.07 -0.03 0.00 0.02 0.00 0.01 0.04 2 6 -0.06 -0.12 -0.03 -0.07 0.00 0.02 -0.03 0.07 0.02 3 6 0.06 -0.12 0.03 -0.07 0.00 0.02 0.03 0.07 -0.02 4 6 0.06 -0.03 0.07 -0.03 0.00 0.02 0.00 0.01 -0.04 5 6 -0.03 -0.04 -0.05 0.00 0.00 0.05 -0.01 -0.04 -0.02 6 6 0.03 -0.04 0.05 0.00 0.00 0.05 0.01 -0.04 0.02 7 1 0.12 -0.04 0.13 -0.03 0.00 0.02 0.01 0.01 -0.08 8 1 -0.12 -0.04 -0.13 -0.03 0.00 0.02 -0.01 0.01 0.08 9 6 0.00 0.07 0.11 0.01 0.00 -0.05 -0.08 0.00 0.13 10 1 0.05 0.00 0.25 -0.02 0.00 -0.09 0.01 -0.19 0.42 11 6 0.00 0.07 -0.11 0.01 0.00 -0.05 0.08 0.00 -0.13 12 1 -0.10 0.22 0.17 0.06 0.00 -0.05 -0.38 0.17 0.22 13 1 -0.05 0.00 -0.25 -0.02 0.00 -0.09 -0.01 -0.19 -0.42 14 1 0.10 0.22 -0.17 0.06 0.00 -0.05 0.38 0.17 -0.22 15 1 -0.10 -0.17 -0.07 -0.10 0.00 0.02 -0.04 0.09 0.04 16 1 0.10 -0.17 0.07 -0.10 0.00 0.02 0.04 0.09 -0.04 17 8 0.04 0.03 -0.28 -0.02 0.02 0.07 -0.03 -0.02 0.05 18 8 -0.04 0.03 0.28 -0.02 -0.02 0.07 0.03 -0.02 -0.05 19 1 -0.18 -0.10 -0.05 0.00 -0.02 0.04 0.03 -0.06 -0.03 20 1 0.18 -0.10 0.05 0.00 0.02 0.04 -0.03 -0.06 0.03 21 6 0.00 0.15 0.00 0.19 0.00 -0.21 0.00 -0.03 0.00 22 1 0.00 0.06 0.00 0.09 0.00 -0.62 0.00 0.01 0.00 23 1 0.00 0.40 0.00 0.64 0.00 -0.16 0.00 -0.07 0.00 4 5 6 A A A Frequencies -- 223.0787 340.8101 349.4033 Red. masses -- 4.2793 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9133 0.1465 1.0231 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.11 0.06 0.05 -0.04 -0.03 0.00 0.07 2 6 0.20 0.00 -0.12 0.04 0.06 -0.03 0.12 0.00 0.07 3 6 0.20 0.00 -0.12 -0.04 0.06 0.03 0.12 0.00 0.07 4 6 -0.02 0.00 -0.11 -0.06 0.05 0.04 -0.03 0.00 0.07 5 6 0.00 0.00 -0.06 0.06 0.18 0.05 -0.08 0.01 0.04 6 6 0.00 0.00 -0.06 -0.06 0.18 -0.05 -0.08 -0.01 0.04 7 1 -0.02 0.00 -0.12 -0.29 0.06 0.03 -0.04 0.00 0.08 8 1 -0.02 0.00 -0.12 0.29 0.06 -0.03 -0.04 0.00 0.08 9 6 -0.09 0.00 0.04 -0.04 -0.16 0.04 0.09 0.00 -0.13 10 1 -0.02 0.00 0.14 -0.04 -0.26 0.12 -0.05 0.00 -0.35 11 6 -0.09 0.00 0.04 0.04 -0.16 -0.04 0.09 0.00 -0.13 12 1 -0.21 0.00 0.05 -0.16 -0.12 0.06 0.34 0.00 -0.15 13 1 -0.02 0.00 0.14 0.04 -0.26 -0.12 -0.05 0.00 -0.35 14 1 -0.21 0.00 0.05 0.16 -0.12 -0.06 0.34 0.00 -0.15 15 1 0.44 0.00 -0.14 0.09 0.03 -0.05 0.37 0.00 0.05 16 1 0.44 0.00 -0.14 -0.09 0.03 0.05 0.37 0.00 0.05 17 8 -0.10 0.02 0.19 0.21 -0.04 -0.10 -0.07 0.00 -0.01 18 8 -0.10 -0.02 0.20 -0.21 -0.04 0.10 -0.07 0.00 -0.01 19 1 0.14 0.01 -0.07 0.05 0.27 0.09 -0.12 0.00 0.04 20 1 0.14 -0.01 -0.07 -0.05 0.27 -0.09 -0.12 0.00 0.04 21 6 0.01 0.00 0.04 0.00 -0.12 0.00 -0.08 0.00 -0.02 22 1 -0.04 0.00 -0.18 0.00 -0.32 0.00 -0.08 0.00 -0.02 23 1 0.25 0.00 0.06 0.00 -0.02 0.00 -0.07 0.00 -0.02 7 8 9 A A A Frequencies -- 408.3577 482.8101 568.3996 Red. masses -- 4.3969 3.6530 4.1833 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3751 1.2704 1.0320 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.05 -0.05 0.15 -0.02 -0.01 0.03 0.05 -0.16 2 6 0.26 0.03 -0.05 -0.03 0.00 0.00 -0.14 0.16 -0.14 3 6 -0.26 0.03 0.05 -0.03 0.00 0.00 0.14 0.16 0.14 4 6 -0.13 0.05 0.05 0.15 0.02 -0.01 -0.03 0.05 0.16 5 6 -0.08 -0.07 0.05 -0.03 0.00 -0.10 -0.09 -0.04 0.08 6 6 0.08 -0.07 -0.05 -0.03 0.00 -0.10 0.09 -0.04 -0.08 7 1 -0.01 0.05 0.04 0.22 0.01 -0.01 -0.06 0.06 -0.05 8 1 0.01 0.05 -0.04 0.22 -0.01 -0.01 0.06 0.06 0.05 9 6 -0.09 0.12 -0.01 0.19 0.01 0.07 0.04 -0.08 0.04 10 1 -0.15 0.06 -0.06 0.18 -0.02 0.08 -0.10 -0.07 -0.19 11 6 0.09 0.12 0.01 0.19 -0.01 0.07 -0.04 -0.08 -0.04 12 1 -0.05 0.12 -0.02 0.14 -0.02 0.06 0.30 -0.09 0.03 13 1 0.15 0.06 0.06 0.18 0.02 0.08 0.10 -0.07 0.19 14 1 0.05 0.12 0.02 0.14 0.02 0.06 -0.30 -0.09 -0.03 15 1 0.52 0.00 -0.09 -0.49 0.00 0.03 -0.29 0.03 -0.22 16 1 -0.52 0.00 0.09 -0.49 0.00 0.03 0.29 0.03 0.22 17 8 -0.05 -0.10 -0.06 -0.16 0.01 0.05 -0.10 -0.07 -0.03 18 8 0.05 -0.10 0.06 -0.16 -0.01 0.05 0.10 -0.07 0.03 19 1 -0.15 -0.04 0.06 -0.04 0.04 -0.09 -0.21 0.03 0.12 20 1 0.15 -0.04 -0.06 -0.04 -0.04 -0.09 0.21 0.03 -0.12 21 6 0.00 -0.04 0.00 -0.12 0.00 -0.04 0.00 0.00 0.00 22 1 0.00 0.02 0.00 -0.14 0.00 -0.15 0.00 0.13 0.00 23 1 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.01 0.00 10 11 12 A A A Frequencies -- 641.3394 652.8397 733.9141 Red. masses -- 5.7697 4.1347 1.7529 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0191 0.0465 38.7862 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.30 0.00 -0.15 -0.07 -0.03 -0.01 0.03 -0.01 2 6 0.04 0.01 0.23 0.16 0.10 -0.07 -0.13 0.00 0.03 3 6 0.04 -0.01 0.23 -0.16 0.10 0.07 -0.13 0.00 0.03 4 6 0.02 -0.30 0.00 0.15 -0.07 0.03 -0.01 -0.03 -0.01 5 6 0.08 -0.05 -0.19 0.06 -0.09 0.06 0.04 0.01 -0.05 6 6 0.08 0.05 -0.19 -0.06 -0.09 -0.06 0.04 -0.01 -0.05 7 1 0.06 -0.30 -0.04 0.13 -0.06 -0.16 -0.01 -0.03 -0.01 8 1 0.06 0.30 -0.04 -0.13 -0.06 0.16 -0.01 0.03 -0.01 9 6 -0.12 -0.04 -0.07 0.17 -0.08 0.08 0.07 -0.01 0.03 10 1 -0.09 0.09 -0.11 0.28 0.01 0.19 0.09 -0.06 0.11 11 6 -0.12 0.04 -0.07 -0.17 -0.08 -0.08 0.07 0.01 0.03 12 1 0.04 0.03 -0.05 0.12 0.02 0.12 -0.03 0.01 0.05 13 1 -0.09 -0.09 -0.11 -0.28 0.01 -0.19 0.09 0.06 0.11 14 1 0.04 -0.03 -0.05 -0.12 0.02 -0.12 -0.03 -0.01 0.05 15 1 -0.23 -0.22 0.10 0.38 0.09 -0.10 0.66 -0.03 -0.05 16 1 -0.23 0.22 0.10 -0.38 0.09 0.10 0.66 0.03 -0.05 17 8 -0.01 0.01 0.03 0.04 0.07 0.03 0.00 0.06 0.01 18 8 -0.01 -0.01 0.03 -0.04 0.07 -0.03 0.00 -0.06 0.01 19 1 0.07 0.17 -0.10 0.00 -0.05 0.08 0.02 0.05 -0.03 20 1 0.07 -0.17 -0.10 0.00 -0.05 -0.08 0.02 -0.05 -0.03 21 6 0.00 0.00 0.01 0.00 0.08 0.00 -0.03 0.00 -0.03 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 23 1 0.02 0.00 0.01 0.00 0.04 0.00 -0.06 0.00 -0.03 13 14 15 A A A Frequencies -- 744.3302 791.6758 812.5851 Red. masses -- 7.1266 2.1583 4.8431 Frc consts -- 2.3263 0.7970 1.8841 IR Inten -- 3.8491 4.4203 6.3664 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.02 0.05 0.10 -0.05 -0.06 0.04 0.03 2 6 0.08 0.00 0.01 0.02 0.00 -0.01 0.05 -0.04 0.08 3 6 0.08 0.00 0.01 0.02 0.00 -0.01 -0.05 -0.04 -0.08 4 6 -0.02 0.05 0.02 0.05 -0.10 -0.05 0.06 0.04 -0.03 5 6 0.08 0.14 0.03 -0.02 -0.08 0.15 -0.03 0.20 -0.09 6 6 0.08 -0.14 0.03 -0.02 0.08 0.15 0.03 0.20 0.09 7 1 -0.13 0.05 0.08 0.09 -0.10 -0.11 -0.20 0.05 0.10 8 1 -0.13 -0.05 0.08 0.09 0.10 -0.11 0.20 0.05 -0.10 9 6 -0.06 0.00 -0.02 0.02 -0.02 -0.07 0.17 -0.05 0.05 10 1 -0.08 0.02 -0.07 0.19 -0.20 0.32 0.29 0.05 0.18 11 6 -0.06 0.00 -0.02 0.02 0.02 -0.07 -0.17 -0.05 -0.05 12 1 -0.01 -0.01 -0.03 -0.31 0.24 0.05 0.06 0.03 0.09 13 1 -0.08 -0.02 -0.07 0.19 0.20 0.32 -0.29 0.05 -0.18 14 1 -0.01 0.01 -0.03 -0.31 -0.24 0.05 -0.06 0.03 -0.09 15 1 -0.36 0.03 0.06 -0.02 -0.07 -0.05 0.18 0.04 0.13 16 1 -0.36 -0.03 0.06 -0.02 0.07 -0.05 -0.18 0.04 -0.13 17 8 0.05 0.40 0.03 -0.02 0.03 -0.02 -0.18 -0.14 -0.04 18 8 0.05 -0.40 0.03 -0.02 -0.03 -0.02 0.18 -0.14 0.04 19 1 0.00 0.01 -0.02 -0.11 -0.23 0.09 -0.06 0.23 -0.09 20 1 0.00 -0.01 -0.02 -0.11 0.23 0.09 0.06 0.23 0.09 21 6 -0.15 0.00 -0.13 -0.04 0.00 -0.03 0.00 -0.03 0.00 22 1 -0.12 0.00 0.04 -0.04 0.00 0.00 0.00 0.30 0.00 23 1 -0.40 0.00 -0.18 -0.09 0.00 -0.04 0.00 0.03 0.00 16 17 18 A A A Frequencies -- 834.7068 859.3934 865.8218 Red. masses -- 2.1907 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1417 4.1445 9.1979 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.12 -0.02 -0.06 0.15 -0.01 0.11 -0.03 0.00 2 6 0.00 0.01 -0.10 0.02 -0.04 -0.13 -0.04 0.00 0.00 3 6 0.00 -0.01 -0.10 -0.02 -0.04 0.13 -0.04 0.00 0.00 4 6 -0.03 -0.12 -0.02 0.06 0.15 0.01 0.11 0.03 0.00 5 6 0.00 -0.06 0.07 0.06 -0.01 -0.16 0.02 -0.08 0.03 6 6 0.00 0.06 0.07 -0.06 -0.01 0.16 0.02 0.08 0.03 7 1 -0.08 -0.12 -0.11 0.06 0.15 0.00 0.45 0.03 -0.01 8 1 -0.08 0.12 -0.11 -0.06 0.15 0.00 0.45 -0.03 -0.01 9 6 0.02 -0.09 0.11 -0.03 -0.05 -0.01 -0.10 0.13 0.00 10 1 -0.04 0.24 -0.23 -0.09 -0.12 -0.06 -0.11 0.34 -0.17 11 6 0.02 0.09 0.11 0.03 -0.05 0.01 -0.10 -0.13 0.00 12 1 0.37 -0.35 -0.02 -0.08 -0.14 -0.05 0.08 -0.06 -0.09 13 1 -0.04 -0.24 -0.23 0.09 -0.12 0.06 -0.11 -0.34 -0.17 14 1 0.37 0.35 -0.02 0.08 -0.14 0.05 0.08 0.06 -0.09 15 1 -0.04 -0.02 -0.12 0.12 -0.30 -0.32 0.19 0.03 0.01 16 1 -0.04 0.02 -0.12 -0.12 -0.30 0.32 0.19 -0.03 0.01 17 8 0.00 0.03 -0.01 -0.02 0.01 0.02 -0.02 0.02 0.00 18 8 0.00 -0.03 -0.01 0.02 0.01 -0.02 -0.02 -0.02 0.00 19 1 -0.05 -0.13 0.05 0.15 -0.23 -0.26 -0.02 -0.17 0.00 20 1 -0.05 0.13 0.05 -0.15 -0.23 0.26 -0.02 0.17 0.00 21 6 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.02 0.00 -0.02 22 1 0.00 0.00 0.02 0.00 -0.03 0.00 -0.02 0.00 0.00 23 1 -0.05 0.00 -0.01 0.00 0.01 0.00 -0.06 0.00 -0.02 19 20 21 A A A Frequencies -- 916.2201 959.8044 971.3700 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2334 0.0114 0.7732 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.06 -0.03 -0.02 -0.11 -0.13 -0.02 0.00 -0.01 2 6 -0.01 0.02 0.01 0.01 -0.04 0.15 -0.11 0.00 0.03 3 6 0.01 0.02 -0.01 0.01 0.04 0.15 0.11 0.00 -0.03 4 6 -0.10 -0.06 0.03 -0.02 0.11 -0.13 0.02 0.00 0.01 5 6 0.00 0.00 -0.13 0.02 -0.05 0.02 0.00 0.00 0.01 6 6 0.00 0.00 0.13 0.02 0.05 0.02 0.00 0.00 -0.01 7 1 -0.26 -0.06 0.03 -0.10 0.12 -0.41 0.06 0.00 0.04 8 1 0.26 -0.06 -0.03 -0.10 -0.12 -0.41 -0.06 0.00 -0.04 9 6 0.04 0.02 0.12 0.01 -0.07 0.02 -0.02 0.00 0.00 10 1 -0.09 0.10 -0.15 0.00 0.00 -0.06 -0.06 -0.02 -0.05 11 6 -0.04 0.02 -0.12 0.01 0.07 0.02 0.02 0.00 0.00 12 1 0.42 0.12 0.13 -0.06 -0.30 -0.07 0.03 -0.02 -0.01 13 1 0.09 0.10 0.15 0.00 0.00 -0.06 0.06 -0.02 0.05 14 1 -0.42 0.12 -0.13 -0.06 0.30 -0.07 -0.03 -0.02 0.01 15 1 0.08 0.08 0.05 0.00 -0.04 0.17 0.69 0.04 0.00 16 1 -0.08 0.08 -0.05 0.00 0.04 0.17 -0.69 0.04 0.00 17 8 0.02 0.06 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 18 8 -0.02 0.06 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 19 1 0.00 -0.17 -0.20 0.11 -0.30 -0.10 0.00 0.02 0.02 20 1 0.00 -0.17 0.20 0.11 0.30 -0.10 0.00 0.02 -0.02 21 6 0.00 -0.12 0.00 -0.01 0.00 -0.01 0.00 0.02 0.00 22 1 0.00 -0.25 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 23 1 0.00 -0.06 0.00 -0.04 0.00 -0.02 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 997.5420 999.6204 1003.2434 Red. masses -- 3.1320 4.9522 2.1892 Frc consts -- 1.8363 2.9155 1.2982 IR Inten -- 52.1190 9.9725 3.6463 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.05 0.02 0.07 0.01 0.02 0.09 -0.08 0.08 2 6 -0.02 0.02 -0.06 -0.01 0.01 -0.02 -0.06 0.01 -0.13 3 6 0.02 0.02 0.06 -0.01 -0.01 -0.02 0.06 0.01 0.13 4 6 0.05 -0.05 -0.02 0.07 -0.01 0.02 -0.09 -0.08 -0.08 5 6 -0.11 0.05 0.00 0.22 0.13 0.11 0.02 0.02 -0.01 6 6 0.11 0.05 0.00 0.22 -0.13 0.11 -0.02 0.02 0.01 7 1 0.17 -0.05 -0.12 -0.17 0.00 0.14 -0.32 -0.07 -0.27 8 1 -0.17 -0.05 0.12 -0.17 0.00 0.14 0.32 -0.07 0.27 9 6 0.00 0.01 -0.08 -0.07 -0.07 -0.02 0.04 0.05 -0.05 10 1 0.14 0.01 0.14 0.01 0.11 -0.01 0.22 0.14 0.17 11 6 0.00 0.01 0.08 -0.07 0.07 -0.02 -0.04 0.05 0.05 12 1 -0.25 -0.02 -0.08 -0.07 -0.16 -0.05 -0.12 0.14 -0.01 13 1 -0.14 0.01 -0.14 0.01 -0.11 -0.01 -0.22 0.14 -0.17 14 1 0.25 -0.02 0.08 -0.07 0.16 -0.05 0.12 0.14 0.01 15 1 0.08 -0.05 -0.11 0.07 0.04 0.00 0.10 -0.17 -0.26 16 1 -0.08 -0.05 0.11 0.07 -0.04 0.00 -0.10 -0.17 0.26 17 8 -0.05 0.11 -0.04 -0.05 -0.15 0.01 0.02 -0.04 0.01 18 8 0.05 0.11 0.04 -0.05 0.15 0.01 -0.02 -0.04 -0.01 19 1 -0.39 0.01 0.00 0.27 0.19 0.13 0.13 0.05 -0.01 20 1 0.39 0.01 0.00 0.27 -0.19 0.13 -0.13 0.05 0.01 21 6 0.00 -0.29 0.00 -0.26 0.00 -0.20 0.00 0.07 0.00 22 1 0.00 -0.37 0.00 -0.28 0.00 -0.25 0.00 0.11 0.00 23 1 0.00 -0.16 0.00 -0.18 0.00 -0.19 0.00 0.03 0.00 25 26 27 A A A Frequencies -- 1035.0225 1050.6207 1055.8820 Red. masses -- 3.8594 2.7356 2.4472 Frc consts -- 2.4359 1.7791 1.6075 IR Inten -- 0.7103 7.1441 8.9840 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.21 0.05 0.16 0.00 -0.02 -0.04 0.05 -0.12 2 6 -0.03 -0.09 0.08 -0.03 0.00 0.01 0.01 -0.01 0.05 3 6 0.03 -0.09 -0.08 -0.03 0.00 0.01 0.01 0.01 0.05 4 6 -0.10 0.21 -0.05 0.16 0.00 -0.02 -0.04 -0.05 -0.12 5 6 -0.10 -0.11 0.10 -0.13 0.10 0.02 -0.06 0.11 0.05 6 6 0.10 -0.11 -0.10 -0.13 -0.10 0.02 -0.06 -0.11 0.05 7 1 -0.26 0.22 -0.16 0.14 0.00 -0.06 -0.15 -0.04 -0.12 8 1 0.26 0.22 0.16 0.14 0.00 -0.06 -0.15 0.04 -0.12 9 6 0.14 -0.03 0.01 -0.06 -0.13 -0.04 0.04 0.15 0.03 10 1 0.25 0.01 0.15 0.06 0.07 -0.01 0.21 0.45 0.08 11 6 -0.14 -0.03 -0.01 -0.06 0.13 -0.04 0.04 -0.15 0.03 12 1 -0.05 0.02 0.04 -0.17 -0.37 -0.12 0.06 0.05 -0.02 13 1 -0.25 0.01 -0.15 0.06 -0.07 -0.01 0.21 -0.45 0.08 14 1 0.05 0.02 -0.04 -0.17 0.37 -0.12 0.06 -0.05 -0.02 15 1 0.04 -0.18 0.01 0.13 -0.02 -0.02 -0.04 -0.26 -0.10 16 1 -0.04 -0.18 -0.01 0.13 0.02 -0.02 -0.04 0.26 -0.10 17 8 0.04 0.04 0.01 0.02 0.02 0.00 0.02 -0.02 0.00 18 8 -0.04 0.04 -0.01 0.02 -0.02 0.00 0.02 0.02 0.00 19 1 -0.11 -0.27 0.04 -0.20 0.36 0.13 0.01 0.22 0.09 20 1 0.11 -0.27 -0.04 -0.20 -0.36 0.13 0.01 -0.22 0.09 21 6 0.00 -0.02 0.00 0.05 0.00 0.06 -0.01 0.00 0.00 22 1 0.00 -0.20 0.00 0.04 0.00 0.00 -0.02 0.00 -0.05 23 1 0.00 -0.08 0.00 0.13 0.00 0.07 0.04 0.00 0.00 28 29 30 A A A Frequencies -- 1108.6998 1114.8397 1140.4479 Red. masses -- 6.9742 1.7387 2.7903 Frc consts -- 5.0509 1.2732 2.1382 IR Inten -- 18.0130 0.1834 165.7582 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 0.01 -0.03 0.01 0.11 -0.03 0.00 0.00 2 6 -0.03 0.00 0.03 0.01 -0.03 -0.01 0.01 0.00 0.00 3 6 0.03 0.00 -0.03 -0.01 -0.03 0.01 0.01 0.00 0.00 4 6 -0.06 0.02 -0.01 0.03 0.01 -0.11 -0.03 0.00 0.00 5 6 0.37 -0.03 0.19 -0.02 0.03 0.05 -0.10 -0.05 -0.03 6 6 -0.37 -0.03 -0.19 0.02 0.03 -0.05 -0.10 0.05 -0.03 7 1 -0.25 0.02 0.03 0.17 0.02 -0.44 0.23 0.00 -0.19 8 1 0.25 0.02 -0.03 -0.17 0.02 0.44 0.23 0.00 -0.19 9 6 -0.01 0.02 0.00 -0.05 0.00 0.11 0.01 0.00 0.01 10 1 -0.04 -0.04 -0.01 -0.17 0.13 -0.18 -0.07 -0.14 -0.03 11 6 0.01 0.02 0.00 0.05 0.00 -0.11 0.01 0.00 0.01 12 1 0.00 0.05 0.01 0.26 -0.10 0.05 0.03 0.02 0.02 13 1 0.04 -0.04 0.01 0.17 0.13 0.18 -0.07 0.14 -0.03 14 1 0.00 0.05 -0.01 -0.26 -0.10 -0.05 0.03 -0.02 0.02 15 1 0.02 -0.07 -0.02 -0.01 -0.18 -0.11 -0.02 0.03 0.02 16 1 -0.02 -0.07 0.02 0.01 -0.18 0.11 -0.02 -0.03 0.02 17 8 -0.18 0.08 -0.11 0.00 0.00 -0.02 0.11 -0.05 0.11 18 8 0.18 0.08 0.11 0.00 0.00 0.02 0.11 0.05 0.11 19 1 0.23 -0.23 0.11 -0.01 0.16 0.09 0.00 0.22 0.08 20 1 -0.23 -0.23 -0.11 0.01 0.16 -0.09 0.00 -0.22 0.08 21 6 0.00 -0.22 0.00 0.00 -0.02 0.00 -0.08 0.00 -0.24 22 1 0.00 0.12 0.00 0.00 0.07 0.00 0.09 0.00 0.34 23 1 0.00 0.30 0.00 0.00 -0.05 0.00 -0.56 0.00 -0.27 31 32 33 A A A Frequencies -- 1152.8561 1175.9761 1195.8853 Red. masses -- 1.0374 1.3439 1.7400 Frc consts -- 0.8123 1.0950 1.4661 IR Inten -- 1.5713 14.4124 112.9452 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.04 0.00 0.01 -0.05 0.00 -0.01 2 6 0.00 0.02 -0.01 0.00 0.01 0.00 0.01 -0.02 0.00 3 6 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.01 0.02 0.00 4 6 0.00 -0.02 0.00 0.04 0.00 0.01 -0.05 0.00 -0.01 5 6 0.01 0.00 0.00 0.00 0.01 -0.01 0.08 0.02 0.04 6 6 0.01 0.00 0.00 0.00 -0.01 -0.01 0.08 -0.02 0.04 7 1 -0.07 -0.01 -0.30 -0.29 0.00 0.16 0.30 0.01 -0.17 8 1 -0.07 0.01 -0.30 -0.29 0.00 0.16 0.30 -0.01 -0.17 9 6 -0.01 0.01 0.00 -0.01 0.00 -0.02 0.01 0.01 0.02 10 1 0.06 0.09 0.03 0.16 0.23 0.08 -0.13 -0.19 -0.06 11 6 -0.01 -0.01 0.00 -0.01 0.00 -0.02 0.01 -0.01 0.02 12 1 0.07 0.13 0.04 -0.04 -0.03 -0.03 -0.03 -0.05 -0.01 13 1 0.06 -0.09 0.03 0.16 -0.23 0.08 -0.13 0.19 -0.06 14 1 0.07 -0.13 0.04 -0.04 0.03 -0.03 -0.03 0.05 -0.01 15 1 0.02 0.49 0.31 0.02 0.10 0.05 -0.03 -0.10 -0.05 16 1 0.02 -0.49 0.31 0.02 -0.10 0.05 -0.03 0.10 -0.05 17 8 -0.01 0.01 -0.01 -0.04 -0.01 0.02 -0.09 0.01 -0.03 18 8 -0.01 -0.01 -0.01 -0.04 0.01 0.02 -0.09 -0.01 -0.03 19 1 -0.05 0.15 0.07 -0.02 -0.18 -0.09 -0.03 0.36 0.18 20 1 -0.05 -0.15 0.07 -0.02 0.18 -0.09 -0.03 -0.36 0.18 21 6 0.00 0.00 0.02 0.12 0.00 -0.06 0.13 0.00 0.00 22 1 -0.02 0.00 -0.04 0.27 0.00 0.45 0.22 0.00 0.32 23 1 0.05 0.00 0.02 -0.41 0.00 -0.12 -0.27 0.00 -0.06 34 35 36 A A A Frequencies -- 1212.2293 1223.0188 1262.4161 Red. masses -- 1.2449 1.0643 1.2673 Frc consts -- 1.0779 0.9379 1.1899 IR Inten -- 2.6957 0.1543 0.1131 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.02 0.02 0.00 0.00 0.00 -0.07 0.00 0.01 2 6 -0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 -0.02 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 4 6 0.07 0.02 0.02 0.00 0.00 0.00 0.07 0.00 -0.01 5 6 -0.01 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 6 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 -0.03 7 1 -0.21 0.04 -0.30 0.01 0.00 -0.04 -0.42 0.00 0.14 8 1 -0.21 -0.04 -0.30 -0.01 0.00 0.04 0.42 0.00 -0.14 9 6 -0.05 -0.03 0.01 0.00 0.00 0.00 -0.06 0.01 0.04 10 1 -0.10 -0.06 -0.05 0.00 0.01 0.00 0.09 0.38 0.01 11 6 -0.05 0.03 0.01 0.00 0.00 0.00 0.06 0.01 -0.04 12 1 0.30 0.40 0.15 0.00 -0.01 0.00 -0.06 -0.30 -0.08 13 1 -0.10 0.06 -0.05 0.00 0.01 0.00 -0.09 0.38 -0.01 14 1 0.30 -0.40 0.15 0.00 -0.01 0.00 0.06 -0.30 0.08 15 1 0.04 -0.22 -0.13 0.00 -0.01 0.00 0.00 0.03 0.01 16 1 0.04 0.22 -0.13 0.00 -0.01 0.00 0.00 0.03 -0.01 17 8 -0.01 0.00 0.00 -0.02 -0.02 0.03 0.00 0.00 0.01 18 8 -0.01 0.00 0.00 0.02 -0.02 -0.03 0.00 0.00 -0.01 19 1 -0.02 -0.02 -0.01 -0.01 0.09 0.03 -0.10 -0.17 -0.03 20 1 -0.02 0.02 -0.01 0.01 0.09 -0.03 0.10 -0.17 0.03 21 6 0.02 0.00 0.00 0.00 0.03 0.00 0.00 0.01 0.00 22 1 0.03 0.00 0.04 0.00 -0.71 0.00 0.00 -0.02 0.00 23 1 -0.03 0.00 -0.01 0.00 0.68 0.00 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 1271.8316 1284.1745 1326.5216 Red. masses -- 1.6789 1.3367 1.3868 Frc consts -- 1.6000 1.2988 1.4377 IR Inten -- 1.6237 0.8273 0.3985 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.10 -0.09 0.01 -0.02 0.00 0.01 -0.04 2 6 0.01 -0.04 -0.02 0.01 -0.01 0.02 0.00 0.00 0.02 3 6 0.01 0.04 -0.02 -0.01 -0.01 -0.02 0.00 0.00 -0.02 4 6 -0.03 0.05 0.10 0.09 0.01 0.02 0.00 0.01 0.04 5 6 0.04 -0.10 -0.03 -0.01 0.00 0.00 0.03 -0.08 -0.07 6 6 0.04 0.10 -0.03 0.01 0.00 0.00 -0.03 -0.08 0.07 7 1 -0.14 0.06 -0.22 -0.38 0.02 -0.26 -0.20 0.02 -0.13 8 1 -0.14 -0.06 -0.22 0.38 0.02 0.26 0.20 0.02 0.13 9 6 0.01 -0.01 -0.04 -0.04 -0.01 -0.06 0.01 0.03 0.01 10 1 0.27 0.32 0.14 -0.11 -0.19 -0.02 -0.01 0.01 -0.01 11 6 0.01 0.01 -0.04 0.04 -0.01 0.06 -0.01 0.03 -0.01 12 1 -0.15 -0.10 -0.06 0.17 0.42 0.09 -0.13 -0.18 -0.06 13 1 0.27 -0.32 0.14 0.11 -0.19 0.02 0.01 0.01 0.01 14 1 -0.15 0.10 -0.06 -0.17 0.42 -0.09 0.13 -0.18 0.06 15 1 -0.04 -0.20 -0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 16 1 -0.04 0.20 -0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 17 8 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.02 -0.01 18 8 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 19 1 -0.19 0.24 0.13 -0.11 -0.03 0.00 -0.01 0.56 0.20 20 1 -0.19 -0.24 0.13 0.11 -0.03 0.00 0.01 0.56 -0.20 21 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 -0.05 0.00 -0.07 0.00 0.00 0.00 0.00 -0.04 0.00 23 1 0.04 0.00 0.01 0.00 0.00 0.00 0.00 -0.20 0.00 40 41 42 A A A Frequencies -- 1344.2451 1357.9292 1359.2494 Red. masses -- 1.3238 1.2299 1.4596 Frc consts -- 1.4094 1.3362 1.5888 IR Inten -- 0.2701 2.5666 0.3597 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 -0.03 -0.02 0.00 0.04 0.01 -0.10 2 6 0.00 -0.04 -0.04 0.00 0.00 0.01 0.00 -0.03 0.02 3 6 0.00 -0.04 0.04 0.00 0.00 0.01 0.00 -0.03 -0.02 4 6 0.01 -0.01 0.02 -0.03 0.02 0.00 -0.04 0.01 0.10 5 6 0.01 0.03 0.01 -0.04 -0.03 0.01 0.05 0.02 -0.03 6 6 -0.01 0.03 -0.01 -0.04 0.03 0.01 -0.05 0.02 0.03 7 1 -0.09 0.00 -0.26 0.22 0.01 0.13 0.19 0.03 -0.42 8 1 0.09 0.00 0.26 0.22 -0.01 0.13 -0.19 0.03 0.42 9 6 0.06 0.07 0.03 -0.02 -0.07 -0.01 -0.04 -0.04 -0.02 10 1 -0.20 -0.31 -0.11 0.19 0.20 0.12 0.20 0.33 0.11 11 6 -0.06 0.07 -0.03 -0.02 0.07 -0.01 0.04 -0.04 0.02 12 1 -0.20 -0.27 -0.09 0.15 0.16 0.07 -0.01 0.00 0.00 13 1 0.20 -0.31 0.11 0.19 -0.20 0.12 -0.20 0.32 -0.11 14 1 0.20 -0.27 0.09 0.15 -0.16 0.07 0.01 0.00 0.00 15 1 0.01 0.26 0.17 0.00 0.00 0.01 0.00 0.09 0.10 16 1 -0.01 0.26 -0.17 0.00 0.00 0.01 0.00 0.09 -0.10 17 8 0.01 -0.01 0.01 -0.01 0.02 -0.02 0.01 -0.01 0.02 18 8 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 -0.02 19 1 -0.10 -0.16 -0.06 0.52 0.11 0.03 -0.24 -0.09 -0.05 20 1 0.10 -0.16 0.06 0.52 -0.11 0.03 0.24 -0.09 0.05 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.06 0.00 0.02 0.00 0.02 0.00 0.16 0.00 23 1 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.11 0.00 43 44 45 A A A Frequencies -- 1369.1233 1377.1697 1416.8265 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1174 1.6947 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.02 0.06 0.00 -0.02 0.01 0.04 0.11 2 6 0.00 -0.04 -0.06 0.00 0.01 0.00 0.00 -0.01 -0.02 3 6 0.00 -0.04 0.06 0.00 -0.01 0.00 0.00 0.01 -0.02 4 6 0.01 0.02 0.02 0.06 0.00 -0.02 0.01 -0.04 0.11 5 6 -0.05 0.00 0.02 -0.03 -0.10 0.01 -0.04 0.06 0.00 6 6 0.05 0.00 -0.02 -0.03 0.10 0.01 -0.04 -0.06 0.00 7 1 0.01 0.02 -0.13 -0.41 0.00 0.13 0.01 -0.03 -0.41 8 1 -0.01 0.02 0.13 -0.41 0.00 0.13 0.01 0.03 -0.41 9 6 -0.02 -0.02 -0.01 0.01 0.05 0.01 0.02 0.05 -0.01 10 1 0.07 0.11 0.05 -0.17 -0.18 -0.09 -0.03 -0.07 0.01 11 6 0.02 -0.02 0.01 0.01 -0.05 0.01 0.02 -0.05 -0.01 12 1 0.04 0.05 0.01 -0.08 -0.10 -0.05 -0.16 -0.20 -0.09 13 1 -0.07 0.11 -0.05 -0.17 0.18 -0.09 -0.03 0.07 0.01 14 1 -0.04 0.05 -0.01 -0.08 0.10 -0.05 -0.16 0.20 -0.09 15 1 0.02 0.31 0.19 0.01 0.02 0.01 0.00 -0.02 -0.04 16 1 -0.02 0.31 -0.19 0.01 -0.02 0.01 0.00 0.02 -0.04 17 8 -0.03 0.02 -0.03 -0.01 0.02 -0.02 -0.01 0.00 -0.01 18 8 0.03 0.02 0.03 -0.01 -0.02 -0.02 -0.01 0.00 -0.01 19 1 0.53 0.02 -0.02 0.31 0.29 0.16 0.42 -0.18 -0.13 20 1 -0.53 0.02 0.02 0.31 -0.29 0.16 0.42 0.18 -0.13 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 -0.20 0.00 -0.01 0.00 -0.01 0.03 0.00 0.05 23 1 0.00 -0.17 0.00 0.00 0.00 0.00 0.02 0.00 0.00 46 47 48 A A A Frequencies -- 1429.9337 1457.1113 1517.7675 Red. masses -- 1.6319 1.2830 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5457 10.9668 0.4948 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.09 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 2 6 -0.01 -0.05 -0.11 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.01 -0.05 0.11 0.00 0.00 0.00 0.00 0.00 -0.01 4 6 -0.01 0.04 -0.09 0.01 0.00 0.01 0.01 -0.01 0.01 5 6 0.04 -0.04 -0.01 -0.05 -0.02 -0.01 -0.01 0.00 0.00 6 6 -0.04 -0.04 0.01 0.05 -0.02 0.01 0.01 0.00 0.00 7 1 0.00 0.04 0.23 -0.04 0.00 0.01 -0.01 -0.01 -0.01 8 1 0.00 0.04 -0.23 0.04 0.00 -0.01 0.01 -0.01 0.01 9 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.04 -0.04 0.02 10 1 0.01 0.07 -0.04 0.02 0.00 0.03 -0.13 0.24 -0.41 11 6 0.01 -0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 -0.02 12 1 0.08 0.19 0.07 0.01 -0.02 -0.01 -0.42 0.24 0.13 13 1 -0.01 0.07 0.04 -0.02 0.00 -0.03 0.13 0.24 0.41 14 1 -0.08 0.19 -0.07 -0.01 -0.02 0.01 0.42 0.24 -0.13 15 1 0.01 0.39 0.18 0.00 -0.02 -0.01 0.00 -0.03 -0.01 16 1 -0.01 0.39 -0.18 0.00 -0.02 0.01 0.00 -0.03 0.01 17 8 0.01 0.00 0.01 0.03 0.01 0.02 0.00 0.00 0.00 18 8 -0.01 0.00 -0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 19 1 -0.35 0.18 0.10 0.21 0.08 0.01 0.04 -0.01 -0.01 20 1 0.35 0.18 -0.10 -0.21 0.08 -0.01 -0.04 -0.01 0.01 21 6 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 22 1 0.00 0.13 0.00 0.00 0.60 0.00 0.00 0.01 0.00 23 1 0.00 0.11 0.00 0.00 0.71 0.00 0.00 0.02 0.00 49 50 51 A A A Frequencies -- 1536.8575 1580.6851 1693.7267 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6229 IR Inten -- 3.5014 4.5875 1.2299 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 -0.06 0.00 2 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.45 0.05 3 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.45 0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 0.00 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 0.00 7 1 -0.02 0.01 0.01 0.00 0.00 -0.01 -0.02 0.07 -0.28 8 1 -0.02 -0.01 0.01 0.00 0.00 -0.01 -0.02 -0.07 -0.28 9 6 -0.04 0.04 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 10 1 0.12 -0.24 0.41 0.00 0.00 0.00 0.03 0.00 0.06 11 6 -0.04 -0.04 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 12 1 0.42 -0.24 -0.14 -0.01 0.00 0.00 0.07 0.00 -0.01 13 1 0.12 0.24 0.41 0.00 0.00 0.00 0.03 0.00 0.06 14 1 0.42 0.24 -0.14 -0.01 0.00 0.00 0.07 0.00 -0.01 15 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 -0.12 -0.41 16 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.12 -0.41 17 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 19 1 -0.03 0.01 0.00 0.02 -0.01 -0.01 -0.05 0.02 0.01 20 1 -0.03 -0.01 0.00 0.02 0.01 -0.01 -0.05 -0.02 0.01 21 6 0.00 0.00 0.00 0.07 0.00 0.05 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 -0.16 0.00 -0.69 -0.01 0.00 -0.05 23 1 -0.01 0.00 0.00 -0.70 0.00 -0.05 -0.04 0.00 0.00 52 53 54 A A A Frequencies -- 3017.0878 3042.4299 3046.0031 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8711 5.8888 IR Inten -- 105.7843 1.1447 32.8105 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 -0.01 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 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 -0.02 0.04 0.00 0.02 -0.04 6 6 0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 0.02 0.04 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 9 6 0.00 0.00 0.00 -0.01 0.02 -0.03 -0.01 0.02 -0.03 10 1 0.00 0.00 0.00 0.13 -0.06 -0.10 0.14 -0.06 -0.10 11 6 0.00 0.00 0.00 0.01 0.02 0.03 0.01 0.02 0.03 12 1 0.00 0.00 0.00 0.02 -0.17 0.46 0.02 -0.15 0.42 13 1 0.00 0.00 0.00 -0.13 -0.06 0.10 -0.14 -0.06 0.10 14 1 0.00 0.00 0.00 -0.02 -0.17 -0.46 -0.02 -0.15 -0.42 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.04 -0.04 0.18 -0.44 0.03 -0.19 0.47 20 1 0.00 0.01 0.04 0.04 0.18 0.44 -0.03 -0.19 -0.47 21 6 -0.02 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.33 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.12 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3055.9053 3061.7884 3075.8370 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1611 IR Inten -- 6.0191 102.5456 88.4835 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 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 0.01 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.03 0.00 -0.02 0.04 0.00 0.00 -0.01 6 6 0.00 0.01 0.03 0.00 0.02 0.04 0.00 0.00 -0.01 7 1 0.00 0.02 0.00 0.00 -0.14 0.00 0.00 0.05 0.00 8 1 0.00 -0.02 0.00 0.00 0.14 0.00 0.00 -0.05 0.00 9 6 -0.02 0.02 -0.03 0.01 -0.02 0.02 0.00 0.00 0.00 10 1 0.18 -0.07 -0.12 -0.15 0.06 0.10 0.02 -0.01 -0.01 11 6 -0.02 -0.02 -0.03 0.01 0.02 0.02 0.00 0.00 0.00 12 1 0.02 -0.18 0.49 -0.01 0.12 -0.33 0.00 -0.01 0.02 13 1 0.18 0.07 -0.12 -0.15 -0.06 0.10 0.02 0.01 -0.01 14 1 0.02 0.18 0.49 -0.01 -0.12 -0.33 0.00 0.01 0.02 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.03 0.16 -0.37 -0.04 0.21 -0.50 0.01 -0.05 0.12 20 1 -0.03 -0.16 -0.37 -0.04 -0.21 -0.50 0.01 0.05 0.12 21 6 0.00 0.00 -0.01 0.01 0.00 -0.01 0.08 0.00 -0.05 22 1 -0.06 0.00 0.02 -0.16 0.00 0.04 -0.89 0.00 0.25 23 1 0.00 0.00 0.05 -0.01 0.00 0.10 -0.02 0.00 0.31 58 59 60 A A A Frequencies -- 3093.4882 3098.4038 3099.9991 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4484 68.3990 10.5907 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.06 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 0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 1 0.00 -0.30 -0.01 0.01 0.63 0.02 0.01 0.68 0.02 8 1 0.00 -0.30 0.01 -0.01 0.63 -0.02 0.01 -0.68 0.02 9 6 0.04 -0.01 -0.04 0.02 -0.01 -0.02 0.00 0.00 0.01 10 1 -0.47 0.21 0.30 -0.24 0.10 0.15 0.03 -0.01 -0.02 11 6 -0.04 -0.01 0.04 -0.02 -0.01 0.02 0.00 0.00 0.01 12 1 0.02 -0.08 0.22 0.00 -0.02 0.05 -0.01 0.04 -0.12 13 1 0.47 0.21 -0.30 0.24 0.10 -0.15 0.03 0.01 -0.02 14 1 -0.02 -0.08 -0.22 0.00 -0.02 -0.05 -0.01 -0.04 -0.12 15 1 0.00 0.01 -0.02 0.00 -0.03 0.04 0.00 0.03 -0.03 16 1 0.00 0.01 0.02 0.00 -0.03 -0.04 0.00 -0.03 -0.03 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.03 0.00 0.02 -0.05 0.00 0.04 -0.10 20 1 0.00 -0.01 -0.03 0.00 0.02 0.05 0.00 -0.04 -0.10 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 61 62 63 A A A Frequencies -- 3113.2463 3185.5555 3207.7015 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5174 7.6401 26.1226 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 0.04 -0.05 3 6 0.00 0.00 0.00 0.00 0.03 0.05 0.00 -0.04 -0.05 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.09 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 8 1 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 9 6 -0.04 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.51 -0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.04 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.02 0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.51 0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 -0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.01 0.04 -0.39 0.58 0.04 -0.40 0.58 16 1 0.00 0.01 0.01 -0.04 -0.39 -0.58 0.04 0.40 0.58 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 -0.02 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.379081552.736151703.80663 X 0.99968 0.00000 0.02522 Y 0.00000 1.00000 0.00000 Z -0.02522 0.00000 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09794 0.05578 0.05084 Rotational constants (GHZ): 2.04069 1.16230 1.05924 Zero-point vibrational energy 525096.6 (Joules/Mol) 125.50109 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.99 258.79 318.91 320.96 490.35 (Kelvin) 502.71 587.53 694.66 817.80 922.74 939.29 1055.94 1070.92 1139.04 1169.13 1200.96 1236.47 1245.72 1318.23 1380.94 1397.58 1435.24 1438.23 1443.44 1489.16 1511.61 1519.18 1595.17 1604.00 1640.85 1658.70 1691.97 1720.61 1744.13 1759.65 1816.33 1829.88 1847.64 1908.57 1934.07 1953.75 1955.65 1969.86 1981.44 2038.49 2057.35 2096.46 2183.73 2211.19 2274.25 2436.89 4340.91 4377.37 4382.51 4396.76 4405.23 4425.44 4450.83 4457.91 4460.20 4479.26 4583.30 4615.16 Zero-point correction= 0.199999 (Hartree/Particle) Thermal correction to Energy= 0.208132 Thermal correction to Enthalpy= 0.209076 Thermal correction to Gibbs Free Energy= 0.167018 Sum of electronic and zero-point Energies= -500.385711 Sum of electronic and thermal Energies= -500.377578 Sum of electronic and thermal Enthalpies= -500.376634 Sum of electronic and thermal Free Energies= -500.418691 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.605 33.798 88.518 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.238 Vibrational 128.827 27.837 18.312 Vibration 1 0.600 1.961 3.842 Vibration 2 0.629 1.867 2.330 Vibration 3 0.648 1.808 1.946 Vibration 4 0.649 1.806 1.934 Vibration 5 0.720 1.594 1.208 Vibration 6 0.727 1.576 1.169 Vibration 7 0.773 1.452 0.932 Vibration 8 0.839 1.288 0.703 Vibration 9 0.924 1.100 0.507 Q Log10(Q) Ln(Q) Total Bot 0.150368D-76 -76.822844 -176.891136 Total V=0 0.147906D+16 15.169987 34.930185 Vib (Bot) 0.372522D-90 -90.428848 -208.220118 Vib (Bot) 1 0.251039D+01 0.399741 0.920438 Vib (Bot) 2 0.111672D+01 0.047942 0.110391 Vib (Bot) 3 0.891770D+00 -0.049747 -0.114547 Vib (Bot) 4 0.885548D+00 -0.052788 -0.121548 Vib (Bot) 5 0.544555D+00 -0.263958 -0.607786 Vib (Bot) 6 0.528246D+00 -0.277164 -0.638193 Vib (Bot) 7 0.433785D+00 -0.362726 -0.835207 Vib (Bot) 8 0.345567D+00 -0.461468 -1.062570 Vib (Bot) 9 0.271198D+00 -0.566714 -1.304907 Vib (V=0) 0.366423D+02 1.563983 3.601203 Vib (V=0) 1 0.305970D+01 0.485679 1.118316 Vib (V=0) 2 0.172354D+01 0.236422 0.544381 Vib (V=0) 3 0.152238D+01 0.182522 0.420272 Vib (V=0) 4 0.151695D+01 0.180972 0.416704 Vib (V=0) 5 0.123928D+01 0.093171 0.214534 Vib (V=0) 6 0.122735D+01 0.088970 0.204861 Vib (V=0) 7 0.116194D+01 0.065185 0.150094 Vib (V=0) 8 0.110780D+01 0.044460 0.102373 Vib (V=0) 9 0.106881D+01 0.028902 0.066549 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547551D+06 5.738425 13.213211 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001801 0.000024205 -0.000058732 2 6 -0.000001508 -0.000043719 0.000021258 3 6 -0.000001043 0.000043552 0.000021239 4 6 -0.000002400 -0.000024077 -0.000058542 5 6 0.000056000 0.000081860 -0.000014040 6 6 0.000055276 -0.000081986 -0.000014553 7 1 -0.000002338 0.000015210 0.000005283 8 1 -0.000002396 -0.000015147 0.000005317 9 6 0.000011649 -0.000031815 0.000010967 10 1 -0.000009780 0.000003252 -0.000003558 11 6 0.000011481 0.000031889 0.000011286 12 1 -0.000003100 0.000002665 0.000004466 13 1 -0.000009694 -0.000003236 -0.000003652 14 1 -0.000003094 -0.000002659 0.000004402 15 1 -0.000001165 0.000010978 0.000005495 16 1 -0.000001152 -0.000010913 0.000005433 17 8 -0.000045526 0.000012231 0.000043330 18 8 -0.000044848 -0.000011873 0.000043925 19 1 0.000008387 0.000006791 0.000005095 20 1 0.000008420 -0.000006932 0.000005009 21 6 0.000004728 -0.000000337 -0.000061409 22 1 -0.000015895 -0.000000103 0.000024621 23 1 -0.000010197 0.000000164 -0.000002639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081986 RMS 0.000026839 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066601 RMS 0.000011583 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 --- 0.00161 0.00354 0.00463 0.01043 0.01355 Eigenvalues --- 0.01947 0.02189 0.02607 0.02745 0.03355 Eigenvalues --- 0.03885 0.04075 0.04079 0.04212 0.04365 Eigenvalues --- 0.04564 0.04954 0.05620 0.06003 0.06334 Eigenvalues --- 0.06823 0.06829 0.07810 0.08035 0.08549 Eigenvalues --- 0.08626 0.08783 0.09606 0.09856 0.10490 Eigenvalues --- 0.10781 0.11099 0.11203 0.11524 0.12400 Eigenvalues --- 0.17089 0.17400 0.19644 0.20341 0.22136 Eigenvalues --- 0.22976 0.24103 0.24615 0.24667 0.27060 Eigenvalues --- 0.27549 0.29844 0.30186 0.31517 0.32399 Eigenvalues --- 0.32905 0.32976 0.33282 0.33620 0.33934 Eigenvalues --- 0.34005 0.34076 0.34309 0.35093 0.35993 Eigenvalues --- 0.36087 0.40009 0.53273 Angle between quadratic step and forces= 64.83 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015134 RMS(Int)= 0.00000003 Iteration 2 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 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R2 2.92779 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R3 2.06725 -0.00001 0.00000 -0.00005 -0.00005 2.06721 R4 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R5 2.52987 -0.00003 0.00000 -0.00005 -0.00005 2.52982 R6 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R7 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R8 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R9 2.92779 -0.00001 0.00000 -0.00010 -0.00010 2.92769 R10 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R11 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R12 2.93627 -0.00007 0.00000 -0.00040 -0.00040 2.93587 R13 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R14 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R15 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R16 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R17 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R18 2.94037 0.00002 0.00000 0.00012 0.00012 2.94050 R19 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R20 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R21 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R22 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R23 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R24 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 R25 2.07822 0.00000 0.00000 0.00003 0.00003 2.07824 A1 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A2 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A3 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A4 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A5 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A6 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A7 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A8 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A9 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A10 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A11 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A12 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A13 1.89952 -0.00001 0.00000 -0.00006 -0.00006 1.89946 A14 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A15 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A16 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A17 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A18 1.93852 0.00000 0.00000 0.00006 0.00006 1.93859 A19 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A20 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A21 1.90862 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A22 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A23 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A24 1.87229 0.00001 0.00000 0.00002 0.00002 1.87232 A25 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A26 1.98533 0.00000 0.00000 -0.00011 -0.00011 1.98521 A27 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A28 1.83122 0.00000 0.00000 0.00005 0.00005 1.83128 A29 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A30 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A31 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A32 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A33 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A34 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A35 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A36 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A37 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A38 1.90631 0.00000 0.00000 0.00002 0.00002 1.90633 A39 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A40 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A41 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A42 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A43 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A44 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A45 1.88556 -0.00002 0.00000 0.00008 0.00008 1.88564 A46 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A47 1.92907 0.00000 0.00000 -0.00005 -0.00005 1.92901 A48 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A49 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A50 1.92123 -0.00002 0.00000 -0.00026 -0.00026 1.92097 D1 0.99704 -0.00001 0.00000 -0.00003 -0.00003 0.99702 D2 -2.14370 0.00000 0.00000 -0.00001 -0.00001 -2.14371 D3 3.12545 -0.00001 0.00000 -0.00009 -0.00009 3.12536 D4 -0.01529 0.00000 0.00000 -0.00007 -0.00007 -0.01536 D5 -1.00791 -0.00001 0.00000 -0.00007 -0.00007 -1.00798 D6 2.13453 0.00000 0.00000 -0.00005 -0.00005 2.13448 D7 -0.94624 0.00000 0.00000 -0.00004 -0.00004 -0.94628 D8 1.09632 0.00000 0.00000 0.00001 0.00001 1.09633 D9 -3.09429 0.00000 0.00000 -0.00004 -0.00004 -3.09433 D10 -3.10405 0.00000 0.00000 0.00008 0.00008 -3.10397 D11 -1.06149 0.00000 0.00000 0.00013 0.00013 -1.06137 D12 1.03109 0.00000 0.00000 0.00007 0.00007 1.03116 D13 1.08330 0.00000 0.00000 -0.00006 -0.00006 1.08324 D14 3.12586 0.00000 0.00000 -0.00001 -0.00001 3.12585 D15 -1.06474 0.00000 0.00000 -0.00007 -0.00007 -1.06481 D16 0.95471 0.00001 0.00000 0.00006 0.00006 0.95478 D17 -1.16828 0.00000 0.00000 0.00005 0.00005 -1.16822 D18 3.07828 0.00000 0.00000 0.00000 0.00000 3.07828 D19 -1.08159 0.00001 0.00000 0.00011 0.00011 -1.08148 D20 3.07860 0.00000 0.00000 0.00011 0.00011 3.07871 D21 1.04198 0.00000 0.00000 0.00005 0.00005 1.04203 D22 3.12044 0.00000 0.00000 0.00000 0.00000 3.12044 D23 0.99745 0.00000 0.00000 -0.00001 -0.00001 0.99744 D24 -1.03917 0.00000 0.00000 -0.00007 -0.00007 -1.03924 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14072 0.00000 0.00000 0.00002 0.00002 -3.14070 D27 3.14072 0.00000 0.00000 -0.00002 -0.00002 3.14070 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.99705 0.00001 0.00000 0.00003 0.00003 -0.99702 D30 -3.12545 0.00001 0.00000 0.00009 0.00009 -3.12536 D31 1.00791 0.00001 0.00000 0.00007 0.00007 1.00798 D32 2.14369 0.00000 0.00000 0.00001 0.00001 2.14371 D33 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D34 -2.13454 0.00000 0.00000 0.00006 0.00006 -2.13448 D35 0.94627 0.00000 0.00000 0.00001 0.00001 0.94628 D36 -1.09629 0.00000 0.00000 -0.00004 -0.00004 -1.09632 D37 3.09431 0.00000 0.00000 0.00002 0.00002 3.09433 D38 3.10407 0.00000 0.00000 -0.00009 -0.00009 3.10397 D39 1.06151 0.00000 0.00000 -0.00014 -0.00014 1.06137 D40 -1.03107 0.00000 0.00000 -0.00009 -0.00009 -1.03116 D41 -1.08328 0.00000 0.00000 0.00004 0.00004 -1.08324 D42 -3.12584 0.00000 0.00000 -0.00001 -0.00001 -3.12585 D43 1.06476 0.00000 0.00000 0.00005 0.00005 1.06481 D44 1.16829 0.00000 0.00000 -0.00007 -0.00007 1.16822 D45 -0.95470 -0.00001 0.00000 -0.00007 -0.00007 -0.95477 D46 -3.07827 0.00000 0.00000 -0.00001 -0.00001 -3.07828 D47 -3.07859 0.00000 0.00000 -0.00012 -0.00012 -3.07871 D48 1.08160 -0.00001 0.00000 -0.00012 -0.00012 1.08148 D49 -1.04197 0.00000 0.00000 -0.00006 -0.00006 -1.04202 D50 -0.99744 0.00000 0.00000 0.00000 0.00000 -0.99744 D51 -3.12043 0.00000 0.00000 -0.00001 -0.00001 -3.12044 D52 1.03919 0.00000 0.00000 0.00006 0.00006 1.03924 D53 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D54 -2.13732 0.00000 0.00000 0.00008 0.00008 -2.13724 D55 2.12049 0.00000 0.00000 0.00003 0.00003 2.12052 D56 2.13728 0.00000 0.00000 -0.00004 -0.00004 2.13724 D57 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D58 -2.02540 0.00000 0.00000 -0.00003 -0.00003 -2.02542 D59 -2.12052 0.00000 0.00000 0.00001 0.00001 -2.12052 D60 2.02535 0.00000 0.00000 0.00007 0.00007 2.02542 D61 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D62 1.86418 0.00001 0.00000 0.00045 0.00045 1.86462 D63 -0.22448 0.00000 0.00000 0.00038 0.00038 -0.22410 D64 -2.30599 0.00001 0.00000 0.00037 0.00037 -2.30562 D65 -1.86414 -0.00001 0.00000 -0.00049 -0.00049 -1.86462 D66 0.22453 0.00000 0.00000 -0.00042 -0.00042 0.22410 D67 2.30603 -0.00001 0.00000 -0.00041 -0.00041 2.30563 D68 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D69 2.10439 0.00000 0.00000 0.00002 0.00002 2.10441 D70 -2.10976 0.00000 0.00000 0.00005 0.00005 -2.10971 D71 -2.10441 0.00000 0.00000 0.00000 0.00000 -2.10441 D72 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D73 2.06903 0.00000 0.00000 0.00004 0.00004 2.06907 D74 2.10974 0.00000 0.00000 -0.00003 -0.00003 2.10971 D75 -2.06905 0.00000 0.00000 -0.00002 -0.00002 -2.06907 D76 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D77 0.37484 -0.00001 0.00000 -0.00067 -0.00067 0.37417 D78 2.43387 0.00001 0.00000 -0.00036 -0.00036 2.43351 D79 -1.73777 0.00000 0.00000 -0.00062 -0.00062 -1.73839 D80 -0.37486 0.00001 0.00000 0.00069 0.00069 -0.37417 D81 -2.43389 -0.00001 0.00000 0.00038 0.00038 -2.43351 D82 1.73775 0.00000 0.00000 0.00064 0.00064 1.73839 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001284 0.001800 YES RMS Displacement 0.000151 0.001200 YES Predicted change in Energy=-6.083658D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5493 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0939 -DE/DX = 0.0 ! ! R4 R(1,11) 1.5573 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3387 -DE/DX = 0.0 ! ! R6 R(2,15) 1.0866 -DE/DX = 0.0 ! ! R7 R(3,4) 1.511 -DE/DX = 0.0 ! ! R8 R(3,16) 1.0866 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5493 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0939 -DE/DX = 0.0 ! ! R11 R(4,9) 1.5573 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5538 -DE/DX = -0.0001 ! ! R13 R(5,17) 1.425 -DE/DX = 0.0001 ! ! R14 R(5,19) 1.0971 -DE/DX = 0.0 ! ! R15 R(6,18) 1.425 -DE/DX = 0.0001 ! ! R16 R(6,20) 1.0971 -DE/DX = 0.0 ! ! R17 R(9,10) 1.0941 -DE/DX = 0.0 ! ! R18 R(9,11) 1.556 -DE/DX = 0.0 ! ! R19 R(9,12) 1.0974 -DE/DX = 0.0 ! ! R20 R(11,13) 1.0941 -DE/DX = 0.0 ! ! R21 R(11,14) 1.0974 -DE/DX = 0.0 ! ! R22 R(17,21) 1.4135 -DE/DX = 0.0 ! ! R23 R(18,21) 1.4135 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0968 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,6) 108.8347 -DE/DX = 0.0 ! ! A2 A(2,1,8) 112.5825 -DE/DX = 0.0 ! ! A3 A(2,1,11) 108.2596 -DE/DX = 0.0 ! ! A4 A(6,1,8) 109.7826 -DE/DX = 0.0 ! ! A5 A(6,1,11) 106.0766 -DE/DX = 0.0 ! ! A6 A(8,1,11) 111.069 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.4404 -DE/DX = 0.0 ! ! A8 A(1,2,15) 121.5123 -DE/DX = 0.0 ! ! A9 A(3,2,15) 124.0472 -DE/DX = 0.0 ! ! A10 A(2,3,4) 114.4404 -DE/DX = 0.0 ! ! A11 A(2,3,16) 124.0472 -DE/DX = 0.0 ! ! A12 A(4,3,16) 121.5123 -DE/DX = 0.0 ! ! A13 A(3,4,5) 108.8343 -DE/DX = 0.0 ! ! A14 A(3,4,7) 112.5825 -DE/DX = 0.0 ! ! A15 A(3,4,9) 108.2598 -DE/DX = 0.0 ! ! A16 A(5,4,7) 109.7826 -DE/DX = 0.0 ! ! A17 A(5,4,9) 106.0768 -DE/DX = 0.0 ! ! A18 A(7,4,9) 111.0691 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.5188 -DE/DX = 0.0 ! ! A20 A(4,5,17) 113.7503 -DE/DX = 0.0 ! ! A21 A(4,5,19) 109.3557 -DE/DX = 0.0 ! ! A22 A(6,5,17) 104.9215 -DE/DX = 0.0 ! ! A23 A(6,5,19) 111.9964 -DE/DX = 0.0 ! ! A24 A(17,5,19) 107.2745 -DE/DX = 0.0 ! ! A25 A(1,6,5) 109.5188 -DE/DX = 0.0 ! ! A26 A(1,6,18) 113.7508 -DE/DX = 0.0 ! ! A27 A(1,6,20) 109.3555 -DE/DX = 0.0 ! ! A28 A(5,6,18) 104.9214 -DE/DX = 0.0 ! ! A29 A(5,6,20) 111.9965 -DE/DX = 0.0 ! ! A30 A(18,6,20) 107.2742 -DE/DX = 0.0 ! ! A31 A(4,9,10) 109.224 -DE/DX = 0.0 ! ! A32 A(4,9,11) 109.3728 -DE/DX = 0.0 ! ! A33 A(4,9,12) 109.5384 -DE/DX = 0.0 ! ! A34 A(10,9,11) 110.98 -DE/DX = 0.0 ! ! A35 A(10,9,12) 106.8328 -DE/DX = 0.0 ! ! A36 A(11,9,12) 110.8462 -DE/DX = 0.0 ! ! A37 A(1,11,9) 109.3727 -DE/DX = 0.0 ! ! A38 A(1,11,13) 109.2238 -DE/DX = 0.0 ! ! A39 A(1,11,14) 109.5385 -DE/DX = 0.0 ! ! A40 A(9,11,13) 110.98 -DE/DX = 0.0 ! ! A41 A(9,11,14) 110.8463 -DE/DX = 0.0 ! ! A42 A(13,11,14) 106.8329 -DE/DX = 0.0 ! ! A43 A(5,17,21) 108.7576 -DE/DX = 0.0 ! ! A44 A(6,18,21) 108.7575 -DE/DX = 0.0 ! ! A45 A(17,21,18) 108.0349 -DE/DX = 0.0 ! ! A46 A(17,21,22) 108.8077 -DE/DX = 0.0 ! ! A47 A(17,21,23) 110.5274 -DE/DX = 0.0 ! ! A48 A(18,21,22) 108.8075 -DE/DX = 0.0 ! ! A49 A(18,21,23) 110.5277 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0783 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 57.1264 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) -122.8249 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.0752 -DE/DX = 0.0 ! ! D4 D(8,1,2,15) -0.876 -DE/DX = 0.0 ! ! D5 D(11,1,2,3) -57.749 -DE/DX = 0.0 ! ! D6 D(11,1,2,15) 122.2998 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -54.2158 -DE/DX = 0.0 ! ! D8 D(2,1,6,18) 62.8142 -DE/DX = 0.0 ! ! D9 D(2,1,6,20) -177.2895 -DE/DX = 0.0 ! ! D10 D(8,1,6,5) -177.8491 -DE/DX = 0.0 ! ! D11 D(8,1,6,18) -60.819 -DE/DX = 0.0 ! ! D12 D(8,1,6,20) 59.0772 -DE/DX = 0.0 ! ! D13 D(11,1,6,5) 62.0686 -DE/DX = 0.0 ! ! D14 D(11,1,6,18) 179.0986 -DE/DX = 0.0 ! ! D15 D(11,1,6,20) -61.0052 -DE/DX = 0.0 ! ! D16 D(2,1,11,9) 54.701 -DE/DX = 0.0 ! ! D17 D(2,1,11,13) -66.9372 -DE/DX = 0.0 ! ! D18 D(2,1,11,14) 176.3726 -DE/DX = 0.0 ! ! D19 D(6,1,11,9) -61.9707 -DE/DX = 0.0 ! ! D20 D(6,1,11,13) 176.391 -DE/DX = 0.0 ! ! D21 D(6,1,11,14) 59.7009 -DE/DX = 0.0 ! ! D22 D(8,1,11,9) 178.7881 -DE/DX = 0.0 ! ! D23 D(8,1,11,13) 57.1499 -DE/DX = 0.0 ! ! D24 D(8,1,11,14) -59.5403 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) -0.0001 -DE/DX = 0.0 ! ! D26 D(1,2,3,16) -179.9498 -DE/DX = 0.0 ! ! D27 D(15,2,3,4) 179.9498 -DE/DX = 0.0 ! ! D28 D(15,2,3,16) 0.0 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -57.1266 -DE/DX = 0.0 ! ! D30 D(2,3,4,7) -179.0751 -DE/DX = 0.0 ! ! D31 D(2,3,4,9) 57.7489 -DE/DX = 0.0 ! ! D32 D(16,3,4,5) 122.8246 -DE/DX = 0.0 ! ! D33 D(16,3,4,7) 0.8761 -DE/DX = 0.0 ! ! D34 D(16,3,4,9) -122.2999 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 54.2171 -DE/DX = 0.0 ! ! D36 D(3,4,5,17) -62.8128 -DE/DX = 0.0 ! ! D37 D(3,4,5,19) 177.2908 -DE/DX = 0.0 ! ! D38 D(7,4,5,6) 177.85 -DE/DX = 0.0 ! ! D39 D(7,4,5,17) 60.8202 -DE/DX = 0.0 ! ! D40 D(7,4,5,19) -59.0762 -DE/DX = 0.0 ! ! D41 D(9,4,5,6) -62.0675 -DE/DX = 0.0 ! ! D42 D(9,4,5,17) -179.0973 -DE/DX = 0.0 ! ! D43 D(9,4,5,19) 61.0063 -DE/DX = 0.0 ! ! D44 D(3,4,9,10) 66.9381 -DE/DX = 0.0 ! ! D45 D(3,4,9,11) -54.7003 -DE/DX = 0.0 ! ! D46 D(3,4,9,12) -176.3718 -DE/DX = 0.0 ! ! D47 D(5,4,9,10) -176.3904 -DE/DX = 0.0 ! ! D48 D(5,4,9,11) 61.9712 -DE/DX = 0.0 ! ! D49 D(5,4,9,12) -59.7003 -DE/DX = 0.0 ! ! D50 D(7,4,9,10) -57.1491 -DE/DX = 0.0 ! ! D51 D(7,4,9,11) -178.7875 -DE/DX = 0.0 ! ! D52 D(7,4,9,12) 59.541 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) -0.0008 -DE/DX = 0.0 ! ! D54 D(4,5,6,18) -122.4597 -DE/DX = 0.0 ! ! D55 D(4,5,6,20) 121.4952 -DE/DX = 0.0 ! ! D56 D(17,5,6,1) 122.4574 -DE/DX = 0.0 ! ! D57 D(17,5,6,18) -0.0015 -DE/DX = 0.0 ! ! D58 D(17,5,6,20) -116.0466 -DE/DX = 0.0 ! ! D59 D(19,5,6,1) -121.4971 -DE/DX = 0.0 ! ! D60 D(19,5,6,18) 116.0441 -DE/DX = 0.0 ! ! D61 D(19,5,6,20) -0.0011 -DE/DX = 0.0 ! ! D62 D(4,5,17,21) 106.8094 -DE/DX = 0.0 ! ! D63 D(6,5,17,21) -12.862 -DE/DX = 0.0 ! ! D64 D(19,5,17,21) -132.1237 -DE/DX = 0.0 ! ! D65 D(1,6,18,21) -106.8073 -DE/DX = 0.0 ! ! D66 D(5,6,18,21) 12.8644 -DE/DX = 0.0 ! ! D67 D(20,6,18,21) 132.126 -DE/DX = 0.0 ! ! D68 D(4,9,11,1) -0.0005 -DE/DX = 0.0 ! ! D69 D(4,9,11,13) 120.5725 -DE/DX = 0.0 ! ! D70 D(4,9,11,14) -120.8802 -DE/DX = 0.0 ! ! D71 D(10,9,11,1) -120.5737 -DE/DX = 0.0 ! ! D72 D(10,9,11,13) -0.0007 -DE/DX = 0.0 ! ! D73 D(10,9,11,14) 118.5466 -DE/DX = 0.0 ! ! D74 D(12,9,11,1) 120.8791 -DE/DX = 0.0 ! ! D75 D(12,9,11,13) -118.5479 -DE/DX = 0.0 ! ! D76 D(12,9,11,14) -0.0006 -DE/DX = 0.0 ! ! D77 D(5,17,21,18) 21.4769 -DE/DX = 0.0 ! ! D78 D(5,17,21,22) 139.4502 -DE/DX = 0.0 ! ! D79 D(5,17,21,23) -99.567 -DE/DX = 0.0 ! ! D80 D(6,18,21,17) -21.4779 -DE/DX = 0.0 ! ! D81 D(6,18,21,22) -139.4514 -DE/DX = 0.0 ! ! D82 D(6,18,21,23) 99.5658 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RB3LYP|6-31G(d)|C9H12O2|WM1415|12- Dec-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Endo products optimise to a minimum B3LYP.||0,1|C,0.733110 6451,1.2945667067,0.1159915871|C,0.6278919584,0.6689519687,1.487385578 3|C,0.6279407903,-0.6697967798,1.4869659103|C,0.7332036105,-1.29454395 92,0.1151798536|C,-0.4347324853,-0.7766584356,-0.7612371516|C,-0.43478 02622,0.7771475613,-0.7607602142|H,0.7142774467,-2.3878032299,0.148899 1557|H,0.7141071681,2.3878033217,0.1503954915|C,2.03917462,-0.77772080 69,-0.5574412098|H,2.9039317515,-1.1696120744,-0.0136104811|C,2.039122 7774,0.7782581955,-0.5569470029|H,2.1040178074,-1.1679328978,-1.581122 9948|H,2.9038470886,1.1698613075,-0.0128565963|H,2.1039506313,1.169125 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MERELY A DISARRANGEMENT OF SIMPLICITIES. -- G. O. ABELL IN "EXPLORATION OF THE UNIVERSE" Job cpu time: 0 days 0 hours 9 minutes 20.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 14:54:19 2017.