Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3268. 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 01-Feb-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ex2exoproductoptfreq.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.6942 -0.77213 1.42427 C 0.79299 -1.30222 -0.0295 C 0.79299 1.30222 -0.02951 C 0.6942 0.77215 1.42426 H -0.22397 -1.16693 1.89512 H 1.54125 -1.15909 2.01645 H -0.22397 1.16695 1.89511 H 1.54125 1.15911 2.01644 C -0.41787 -0.77878 -0.85039 H -0.45598 -1.23093 -1.85974 C -0.41787 0.77877 -0.8504 H -0.45598 1.23091 -1.85975 H 0.81878 2.40907 -0.04089 H 0.81878 -2.40907 -0.04087 C 2.02119 0.67097 -0.65954 C 2.02119 -0.67098 -0.65954 O -1.67655 -1.15742 -0.25253 O -1.67655 1.15742 -0.25254 C -2.29358 0. 0.33845 H -3.34983 0. 0.03356 H -2.11344 0.00001 1.42274 H 2.80159 -1.30841 -1.04313 H 2.80159 1.3084 -1.04313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5505 estimate D2E/DX2 ! ! R2 R(1,4) 1.5443 estimate D2E/DX2 ! ! R3 R(1,5) 1.1048 estimate D2E/DX2 ! ! R4 R(1,6) 1.1036 estimate D2E/DX2 ! ! R5 R(2,9) 1.5537 estimate D2E/DX2 ! ! R6 R(2,14) 1.1072 estimate D2E/DX2 ! ! R7 R(2,16) 1.5179 estimate D2E/DX2 ! ! R8 R(3,4) 1.5505 estimate D2E/DX2 ! ! R9 R(3,11) 1.5537 estimate D2E/DX2 ! ! R10 R(3,13) 1.1072 estimate D2E/DX2 ! ! R11 R(3,15) 1.5179 estimate D2E/DX2 ! ! R12 R(4,7) 1.1048 estimate D2E/DX2 ! ! R13 R(4,8) 1.1036 estimate D2E/DX2 ! ! R14 R(9,10) 1.1067 estimate D2E/DX2 ! ! R15 R(9,11) 1.5575 estimate D2E/DX2 ! ! R16 R(9,17) 1.444 estimate D2E/DX2 ! ! R17 R(11,12) 1.1067 estimate D2E/DX2 ! ! R18 R(11,18) 1.444 estimate D2E/DX2 ! ! R19 R(15,16) 1.342 estimate D2E/DX2 ! ! R20 R(15,23) 1.0782 estimate D2E/DX2 ! ! R21 R(16,22) 1.0782 estimate D2E/DX2 ! ! R22 R(17,19) 1.4386 estimate D2E/DX2 ! ! R23 R(18,19) 1.4386 estimate D2E/DX2 ! ! R24 R(19,20) 1.0994 estimate D2E/DX2 ! ! R25 R(19,21) 1.0992 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.9907 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.2907 estimate D2E/DX2 ! ! A3 A(2,1,6) 109.5317 estimate D2E/DX2 ! ! A4 A(4,1,5) 110.9373 estimate D2E/DX2 ! ! A5 A(4,1,6) 110.5263 estimate D2E/DX2 ! ! A6 A(5,1,6) 106.4931 estimate D2E/DX2 ! ! A7 A(1,2,9) 109.3013 estimate D2E/DX2 ! ! A8 A(1,2,14) 110.6634 estimate D2E/DX2 ! ! A9 A(1,2,16) 107.3708 estimate D2E/DX2 ! ! A10 A(9,2,14) 110.4573 estimate D2E/DX2 ! ! A11 A(9,2,16) 105.7353 estimate D2E/DX2 ! ! A12 A(14,2,16) 113.1184 estimate D2E/DX2 ! ! A13 A(4,3,11) 109.3013 estimate D2E/DX2 ! ! A14 A(4,3,13) 110.6634 estimate D2E/DX2 ! ! A15 A(4,3,15) 107.3708 estimate D2E/DX2 ! ! A16 A(11,3,13) 110.4573 estimate D2E/DX2 ! ! A17 A(11,3,15) 105.7354 estimate D2E/DX2 ! ! A18 A(13,3,15) 113.1184 estimate D2E/DX2 ! ! A19 A(1,4,3) 109.9907 estimate D2E/DX2 ! ! A20 A(1,4,7) 110.9374 estimate D2E/DX2 ! ! A21 A(1,4,8) 110.5263 estimate D2E/DX2 ! ! A22 A(3,4,7) 109.2908 estimate D2E/DX2 ! ! A23 A(3,4,8) 109.5316 estimate D2E/DX2 ! ! A24 A(7,4,8) 106.4931 estimate D2E/DX2 ! ! A25 A(2,9,10) 111.7822 estimate D2E/DX2 ! ! A26 A(2,9,11) 109.6881 estimate D2E/DX2 ! ! A27 A(2,9,17) 111.853 estimate D2E/DX2 ! ! A28 A(10,9,11) 114.1152 estimate D2E/DX2 ! ! A29 A(10,9,17) 103.9146 estimate D2E/DX2 ! ! A30 A(11,9,17) 105.2019 estimate D2E/DX2 ! ! A31 A(3,11,9) 109.6881 estimate D2E/DX2 ! ! A32 A(3,11,12) 111.7824 estimate D2E/DX2 ! ! A33 A(3,11,18) 111.8529 estimate D2E/DX2 ! ! A34 A(9,11,12) 114.1151 estimate D2E/DX2 ! ! A35 A(9,11,18) 105.2018 estimate D2E/DX2 ! ! A36 A(12,11,18) 103.9146 estimate D2E/DX2 ! ! A37 A(3,15,16) 114.5746 estimate D2E/DX2 ! ! A38 A(3,15,23) 119.1759 estimate D2E/DX2 ! ! A39 A(16,15,23) 126.2424 estimate D2E/DX2 ! ! A40 A(2,16,15) 114.5747 estimate D2E/DX2 ! ! A41 A(2,16,22) 119.1759 estimate D2E/DX2 ! ! A42 A(15,16,22) 126.2424 estimate D2E/DX2 ! ! A43 A(9,17,19) 109.4502 estimate D2E/DX2 ! ! A44 A(11,18,19) 109.4502 estimate D2E/DX2 ! ! A45 A(17,19,18) 107.1313 estimate D2E/DX2 ! ! A46 A(17,19,20) 107.3468 estimate D2E/DX2 ! ! A47 A(17,19,21) 109.5698 estimate D2E/DX2 ! ! A48 A(18,19,20) 107.3468 estimate D2E/DX2 ! ! A49 A(18,19,21) 109.5696 estimate D2E/DX2 ! ! A50 A(20,19,21) 115.5338 estimate D2E/DX2 ! ! D1 D(4,1,2,9) -59.5187 estimate D2E/DX2 ! ! D2 D(4,1,2,14) 178.6198 estimate D2E/DX2 ! ! D3 D(4,1,2,16) 54.7258 estimate D2E/DX2 ! ! D4 D(5,1,2,9) 62.5007 estimate D2E/DX2 ! ! D5 D(5,1,2,14) -59.3607 estimate D2E/DX2 ! ! D6 D(5,1,2,16) 176.7453 estimate D2E/DX2 ! ! D7 D(6,1,2,9) 178.8164 estimate D2E/DX2 ! ! D8 D(6,1,2,14) 56.9549 estimate D2E/DX2 ! ! D9 D(6,1,2,16) -66.9391 estimate D2E/DX2 ! ! D10 D(2,1,4,3) -0.0001 estimate D2E/DX2 ! ! D11 D(2,1,4,7) 121.0364 estimate D2E/DX2 ! ! D12 D(2,1,4,8) -121.0701 estimate D2E/DX2 ! ! D13 D(5,1,4,3) -121.0365 estimate D2E/DX2 ! ! D14 D(5,1,4,7) 0.0 estimate D2E/DX2 ! ! D15 D(5,1,4,8) 117.8935 estimate D2E/DX2 ! ! D16 D(6,1,4,3) 121.07 estimate D2E/DX2 ! ! D17 D(6,1,4,7) -117.8934 estimate D2E/DX2 ! ! D18 D(6,1,4,8) 0.0 estimate D2E/DX2 ! ! D19 D(1,2,9,10) -173.0553 estimate D2E/DX2 ! ! D20 D(1,2,9,11) 59.334 estimate D2E/DX2 ! ! D21 D(1,2,9,17) -56.9976 estimate D2E/DX2 ! ! D22 D(14,2,9,10) -51.0697 estimate D2E/DX2 ! ! D23 D(14,2,9,11) -178.6805 estimate D2E/DX2 ! ! D24 D(14,2,9,17) 64.988 estimate D2E/DX2 ! ! D25 D(16,2,9,10) 71.6467 estimate D2E/DX2 ! ! D26 D(16,2,9,11) -55.964 estimate D2E/DX2 ! ! D27 D(16,2,9,17) -172.2956 estimate D2E/DX2 ! ! D28 D(1,2,16,15) -57.5245 estimate D2E/DX2 ! ! D29 D(1,2,16,22) 121.5694 estimate D2E/DX2 ! ! D30 D(9,2,16,15) 59.088 estimate D2E/DX2 ! ! D31 D(9,2,16,22) -121.8181 estimate D2E/DX2 ! ! D32 D(14,2,16,15) -179.9073 estimate D2E/DX2 ! ! D33 D(14,2,16,22) -0.8134 estimate D2E/DX2 ! ! D34 D(11,3,4,1) 59.5189 estimate D2E/DX2 ! ! D35 D(11,3,4,7) -62.5007 estimate D2E/DX2 ! ! D36 D(11,3,4,8) -178.8163 estimate D2E/DX2 ! ! D37 D(13,3,4,1) -178.6197 estimate D2E/DX2 ! ! D38 D(13,3,4,7) 59.3608 estimate D2E/DX2 ! ! D39 D(13,3,4,8) -56.9549 estimate D2E/DX2 ! ! D40 D(15,3,4,1) -54.7257 estimate D2E/DX2 ! ! D41 D(15,3,4,7) -176.7453 estimate D2E/DX2 ! ! D42 D(15,3,4,8) 66.939 estimate D2E/DX2 ! ! D43 D(4,3,11,9) -59.334 estimate D2E/DX2 ! ! D44 D(4,3,11,12) 173.0552 estimate D2E/DX2 ! ! D45 D(4,3,11,18) 56.9974 estimate D2E/DX2 ! ! D46 D(13,3,11,9) 178.6805 estimate D2E/DX2 ! ! D47 D(13,3,11,12) 51.0697 estimate D2E/DX2 ! ! D48 D(13,3,11,18) -64.9881 estimate D2E/DX2 ! ! D49 D(15,3,11,9) 55.964 estimate D2E/DX2 ! ! D50 D(15,3,11,12) -71.6468 estimate D2E/DX2 ! ! D51 D(15,3,11,18) 172.2954 estimate D2E/DX2 ! ! D52 D(4,3,15,16) 57.525 estimate D2E/DX2 ! ! D53 D(4,3,15,23) -121.5694 estimate D2E/DX2 ! ! D54 D(11,3,15,16) -59.0875 estimate D2E/DX2 ! ! D55 D(11,3,15,23) 121.8181 estimate D2E/DX2 ! ! D56 D(13,3,15,16) 179.9077 estimate D2E/DX2 ! ! D57 D(13,3,15,23) 0.8133 estimate D2E/DX2 ! ! D58 D(2,9,11,3) 0.0 estimate D2E/DX2 ! ! D59 D(2,9,11,12) 126.2977 estimate D2E/DX2 ! ! D60 D(2,9,11,18) -120.4576 estimate D2E/DX2 ! ! D61 D(10,9,11,3) -126.2975 estimate D2E/DX2 ! ! D62 D(10,9,11,12) 0.0001 estimate D2E/DX2 ! ! D63 D(10,9,11,18) 113.2449 estimate D2E/DX2 ! ! D64 D(17,9,11,3) 120.4578 estimate D2E/DX2 ! ! D65 D(17,9,11,12) -113.2446 estimate D2E/DX2 ! ! D66 D(17,9,11,18) 0.0002 estimate D2E/DX2 ! ! D67 D(2,9,17,19) 107.5788 estimate D2E/DX2 ! ! D68 D(10,9,17,19) -131.6738 estimate D2E/DX2 ! ! D69 D(11,9,17,19) -11.4415 estimate D2E/DX2 ! ! D70 D(3,11,18,19) -107.579 estimate D2E/DX2 ! ! D71 D(9,11,18,19) 11.4413 estimate D2E/DX2 ! ! D72 D(12,11,18,19) 131.6735 estimate D2E/DX2 ! ! D73 D(3,15,16,2) -0.0003 estimate D2E/DX2 ! ! D74 D(3,15,16,22) -179.0194 estimate D2E/DX2 ! ! D75 D(23,15,16,2) 179.0193 estimate D2E/DX2 ! ! D76 D(23,15,16,22) 0.0002 estimate D2E/DX2 ! ! D77 D(9,17,19,18) 18.8032 estimate D2E/DX2 ! ! D78 D(9,17,19,20) 133.8365 estimate D2E/DX2 ! ! D79 D(9,17,19,21) -99.9846 estimate D2E/DX2 ! ! D80 D(11,18,19,17) -18.8031 estimate D2E/DX2 ! ! D81 D(11,18,19,20) -133.8364 estimate D2E/DX2 ! ! D82 D(11,18,19,21) 99.9848 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 0.694203 -0.772133 1.424271 2 6 0 0.792993 -1.302221 -0.029498 3 6 0 0.792994 1.302220 -0.029508 4 6 0 0.694202 0.772145 1.424264 5 1 0 -0.223970 -1.166931 1.895115 6 1 0 1.541253 -1.159089 2.016450 7 1 0 -0.223971 1.166947 1.895105 8 1 0 1.541253 1.159107 2.016440 9 6 0 -0.417867 -0.778776 -0.850394 10 1 0 -0.455981 -1.230928 -1.859744 11 6 0 -0.417866 0.778770 -0.850400 12 1 0 -0.455982 1.230913 -1.859753 13 1 0 0.818780 2.409071 -0.040892 14 1 0 0.818778 -2.409071 -0.040874 15 6 0 2.021193 0.670974 -0.659537 16 6 0 2.021190 -0.670981 -0.659535 17 8 0 -1.676552 -1.157416 -0.252531 18 8 0 -1.676550 1.157415 -0.252536 19 6 0 -2.293582 0.000001 0.338448 20 1 0 -3.349834 0.000001 0.033555 21 1 0 -2.113443 0.000005 1.422740 22 1 0 2.801586 -1.308406 -1.043129 23 1 0 2.801590 1.308395 -1.043135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550547 0.000000 3 C 2.534990 2.604441 0.000000 4 C 1.544278 2.534991 1.550546 0.000000 5 H 1.104808 2.180975 3.291671 2.196533 0.000000 6 H 1.103587 2.183182 3.286925 2.190398 1.769406 7 H 2.196533 3.291672 2.180975 1.104808 2.333878 8 H 2.190399 3.286927 2.183180 1.103588 2.922531 9 C 2.531965 1.553720 2.543734 2.969196 2.779583 10 H 3.509725 2.216939 3.365493 4.014963 3.762564 11 C 2.969196 2.543734 1.553720 2.531963 3.370638 12 H 4.014964 3.365493 2.216940 3.509723 4.461224 13 H 3.504609 3.711399 1.107210 2.200393 4.198004 14 H 2.200394 1.107209 3.711398 3.504609 2.525527 15 C 2.861069 2.408095 1.517854 2.472522 3.865863 16 C 2.472524 1.517853 2.408095 2.861071 3.436997 17 O 2.929264 2.483821 3.492593 3.486448 2.592772 18 O 3.486446 3.492592 2.483819 2.929259 3.482094 19 C 3.271401 3.370180 3.370181 3.271400 2.840464 20 H 4.345632 4.343129 4.343130 4.345631 3.820754 21 H 2.911885 3.500308 3.500309 2.911885 2.270459 22 H 3.288877 2.249874 3.446337 3.854580 4.219868 23 H 3.854578 3.446337 2.249875 3.288876 4.890252 6 7 8 9 10 6 H 0.000000 7 H 2.922530 0.000000 8 H 2.318196 1.769407 0.000000 9 C 3.493077 3.370638 3.976466 0.000000 10 H 4.361076 4.461225 4.972526 1.106653 0.000000 11 C 3.976465 2.779582 3.493075 1.557546 2.249247 12 H 4.972525 3.762563 4.361075 2.249246 2.461841 13 H 4.181673 2.525527 2.513363 3.513824 4.264133 14 H 2.513366 4.198005 4.181675 2.200562 2.514223 15 C 3.277252 3.436997 2.762149 2.843803 3.345761 16 C 2.762152 3.865865 3.277256 2.448887 2.808989 17 O 3.937327 3.482096 4.568236 1.443986 2.019488 18 O 4.568232 2.592767 3.937323 2.385488 3.126834 19 C 4.343402 2.840464 4.343402 2.353327 3.118335 20 H 5.403526 3.820753 5.403526 3.159793 3.670716 21 H 3.879793 2.270460 3.879794 2.940853 3.877767 22 H 3.312364 4.890254 4.127714 3.268414 3.359257 23 H 4.127710 4.219867 3.312361 3.841658 4.210318 11 12 13 14 15 11 C 0.000000 12 H 1.106652 0.000000 13 H 2.200563 2.514225 0.000000 14 H 3.513823 4.264131 4.818142 0.000000 15 C 2.448889 2.808994 2.202158 3.363811 0.000000 16 C 2.843801 3.345759 3.363812 2.202156 1.341955 17 O 2.385488 3.126831 4.357901 2.799663 4.145115 18 O 1.443987 2.019489 2.799662 4.357899 3.751743 19 C 2.353328 3.118334 3.954025 3.954023 4.479226 20 H 3.159793 3.670714 4.815237 4.815236 5.456969 21 H 2.940854 3.877766 4.067401 4.067399 4.677744 22 H 3.841656 4.210316 4.330778 2.479416 2.161967 23 H 3.268416 3.359262 2.479418 4.330776 1.078180 16 17 18 19 20 16 C 0.000000 17 O 3.751742 0.000000 18 O 4.145113 2.314831 0.000000 19 C 4.479224 1.438609 1.438610 0.000000 20 H 5.456967 2.054588 2.054589 1.099376 0.000000 21 H 4.677743 2.082554 2.082552 1.099154 1.859704 22 H 1.078180 4.549897 5.172911 5.438880 6.380529 23 H 2.161967 5.172914 4.549899 5.438883 6.380531 21 22 23 21 H 0.000000 22 H 5.652430 0.000000 23 H 5.652431 2.616801 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 -0.694203 0.772133 1.424271 2 6 0 -0.792993 1.302221 -0.029498 3 6 0 -0.792994 -1.302220 -0.029508 4 6 0 -0.694202 -0.772145 1.424264 5 1 0 0.223970 1.166931 1.895115 6 1 0 -1.541253 1.159089 2.016450 7 1 0 0.223971 -1.166947 1.895105 8 1 0 -1.541253 -1.159107 2.016440 9 6 0 0.417867 0.778776 -0.850394 10 1 0 0.455981 1.230928 -1.859744 11 6 0 0.417866 -0.778770 -0.850400 12 1 0 0.455982 -1.230913 -1.859753 13 1 0 -0.818780 -2.409071 -0.040892 14 1 0 -0.818778 2.409071 -0.040874 15 6 0 -2.021193 -0.670974 -0.659537 16 6 0 -2.021190 0.670981 -0.659535 17 8 0 1.676552 1.157416 -0.252531 18 8 0 1.676550 -1.157415 -0.252536 19 6 0 2.293582 -0.000001 0.338448 20 1 0 3.349834 -0.000001 0.033555 21 1 0 2.113443 -0.000005 1.422740 22 1 0 -2.801586 1.308406 -1.043129 23 1 0 -2.801590 -1.308395 -1.043135 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948064 1.1845656 1.0820788 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 675.1106554091 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= 7.05D-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=164757679. 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) = -500.580185474 A.U. after 12 cycles NFock= 12 Conv=0.76D-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 -- -19.14761 -19.14760 -10.27738 -10.24068 -10.24050 Alpha occ. eigenvalues -- -10.19401 -10.19398 -10.18551 -10.18468 -10.18392 Alpha occ. eigenvalues -- -10.18372 -1.06634 -0.97991 -0.86160 -0.74917 Alpha occ. eigenvalues -- -0.74815 -0.74037 -0.63812 -0.61420 -0.59069 Alpha occ. eigenvalues -- -0.58677 -0.52511 -0.50813 -0.49509 -0.47924 Alpha occ. eigenvalues -- -0.44842 -0.43058 -0.42883 -0.40663 -0.40357 Alpha occ. eigenvalues -- -0.39716 -0.38519 -0.37262 -0.35263 -0.32937 Alpha occ. eigenvalues -- -0.32194 -0.30272 -0.30188 -0.26091 -0.25980 Alpha occ. eigenvalues -- -0.23706 Alpha virt. eigenvalues -- 0.01182 0.07739 0.09616 0.10956 0.12296 Alpha virt. eigenvalues -- 0.13056 0.13840 0.14122 0.15498 0.17103 Alpha virt. eigenvalues -- 0.17112 0.17179 0.19830 0.20074 0.20998 Alpha virt. eigenvalues -- 0.21303 0.22474 0.22565 0.24141 0.24419 Alpha virt. eigenvalues -- 0.25303 0.27982 0.31388 0.34452 0.39526 Alpha virt. eigenvalues -- 0.42241 0.48622 0.49994 0.51492 0.53121 Alpha virt. eigenvalues -- 0.54817 0.55656 0.56269 0.59284 0.59882 Alpha virt. eigenvalues -- 0.60432 0.62277 0.63957 0.64062 0.66146 Alpha virt. eigenvalues -- 0.67633 0.67874 0.71033 0.71294 0.76823 Alpha virt. eigenvalues -- 0.79130 0.80529 0.80980 0.82918 0.83013 Alpha virt. eigenvalues -- 0.83965 0.84415 0.85294 0.85976 0.86573 Alpha virt. eigenvalues -- 0.87987 0.89812 0.91350 0.91373 0.93379 Alpha virt. eigenvalues -- 0.93781 0.94212 0.96157 1.03147 1.03641 Alpha virt. eigenvalues -- 1.07404 1.10313 1.11357 1.16189 1.17353 Alpha virt. eigenvalues -- 1.20377 1.22203 1.25985 1.30531 1.33191 Alpha virt. eigenvalues -- 1.37776 1.39352 1.48978 1.49360 1.53727 Alpha virt. eigenvalues -- 1.58215 1.59005 1.63612 1.63976 1.67744 Alpha virt. eigenvalues -- 1.69821 1.71793 1.73188 1.76164 1.77580 Alpha virt. eigenvalues -- 1.79256 1.82323 1.82668 1.86566 1.89707 Alpha virt. eigenvalues -- 1.92403 1.93183 1.96656 1.99086 2.00910 Alpha virt. eigenvalues -- 2.02564 2.04863 2.05036 2.07250 2.10169 Alpha virt. eigenvalues -- 2.11865 2.12464 2.18832 2.19876 2.20214 Alpha virt. eigenvalues -- 2.23642 2.25144 2.30607 2.35126 2.37171 Alpha virt. eigenvalues -- 2.38522 2.40578 2.42801 2.43792 2.44685 Alpha virt. eigenvalues -- 2.47282 2.53463 2.57465 2.60846 2.66171 Alpha virt. eigenvalues -- 2.66670 2.69722 2.69754 2.73131 2.77446 Alpha virt. eigenvalues -- 2.78576 2.82339 2.87186 2.89511 2.91369 Alpha virt. eigenvalues -- 2.99794 3.15146 3.99670 4.17104 4.18502 Alpha virt. eigenvalues -- 4.26439 4.28146 4.41704 4.42824 4.55735 Alpha virt. eigenvalues -- 4.56489 4.70938 5.02825 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092709 0.345111 -0.039856 0.355981 0.360298 0.368140 2 C 0.345111 5.068404 0.008536 -0.039856 -0.033144 -0.030119 3 C -0.039856 0.008536 5.068404 0.345110 0.001518 0.001720 4 C 0.355981 -0.039856 0.345110 5.092710 -0.034301 -0.031221 5 H 0.360298 -0.033144 0.001518 -0.034301 0.592776 -0.035522 6 H 0.368140 -0.030119 0.001720 -0.031221 -0.035522 0.593561 7 H -0.034301 0.001518 -0.033144 0.360298 -0.010895 0.004337 8 H -0.031221 0.001720 -0.030119 0.368140 0.004337 -0.011334 9 C -0.025000 0.344225 -0.046733 -0.024018 -0.009978 0.004390 10 H 0.005563 -0.057174 0.003160 0.000034 0.000239 -0.000133 11 C -0.024018 -0.046733 0.344226 -0.025000 0.002696 0.000179 12 H 0.000034 0.003160 -0.057174 0.005563 -0.000033 0.000008 13 H 0.005119 -0.000040 0.369546 -0.040296 -0.000133 -0.000147 14 H -0.040296 0.369546 -0.000040 0.005119 -0.001197 -0.002429 15 C -0.034159 -0.049380 0.342923 -0.027279 0.000923 0.002035 16 C -0.027279 0.342923 -0.049380 -0.034159 0.005233 -0.004738 17 O -0.002082 -0.046581 -0.001100 0.000932 0.010218 0.000181 18 O 0.000932 -0.001100 -0.046581 -0.002082 -0.000402 -0.000019 19 C 0.000518 0.000691 0.000691 0.000518 -0.000875 0.000028 20 H 0.000144 -0.000396 -0.000396 0.000144 0.000142 -0.000002 21 H -0.001023 0.002623 0.002623 -0.001023 0.000137 0.000005 22 H 0.003720 -0.044050 0.005331 -0.000178 -0.000204 0.000543 23 H -0.000178 0.005331 -0.044050 0.003720 0.000021 -0.000009 7 8 9 10 11 12 1 C -0.034301 -0.031221 -0.025000 0.005563 -0.024018 0.000034 2 C 0.001518 0.001720 0.344225 -0.057174 -0.046733 0.003160 3 C -0.033144 -0.030119 -0.046733 0.003160 0.344226 -0.057174 4 C 0.360298 0.368140 -0.024018 0.000034 -0.025000 0.005563 5 H -0.010895 0.004337 -0.009978 0.000239 0.002696 -0.000033 6 H 0.004337 -0.011334 0.004390 -0.000133 0.000179 0.000008 7 H 0.592775 -0.035522 0.002696 -0.000033 -0.009978 0.000239 8 H -0.035522 0.593562 0.000179 0.000008 0.004390 -0.000133 9 C 0.002696 0.000179 4.901112 0.374965 0.326138 -0.034004 10 H -0.000033 0.000008 0.374965 0.607656 -0.034004 -0.005379 11 C -0.009978 0.004390 0.326138 -0.034004 4.901111 0.374965 12 H 0.000239 -0.000133 -0.034004 -0.005379 0.374965 0.607656 13 H -0.001197 -0.002429 0.005109 -0.000130 -0.035568 -0.004829 14 H -0.000133 -0.000147 -0.035568 -0.004829 0.005109 -0.000130 15 C 0.005233 -0.004738 -0.016809 0.001156 -0.036195 0.001901 16 C 0.000923 0.002035 -0.036195 0.001900 -0.016808 0.001156 17 O -0.000402 -0.000019 0.219421 -0.044345 -0.031327 0.002542 18 O 0.010218 0.000181 -0.031327 0.002542 0.219421 -0.044345 19 C -0.000875 0.000028 -0.053707 0.005799 -0.053707 0.005799 20 H 0.000142 -0.000002 0.002771 0.000190 0.002771 0.000190 21 H 0.000137 0.000005 0.002343 -0.000563 0.002343 -0.000563 22 H 0.000021 -0.000009 0.002525 0.000258 -0.000006 0.000006 23 H -0.000204 0.000543 -0.000006 0.000006 0.002525 0.000258 13 14 15 16 17 18 1 C 0.005119 -0.040296 -0.034159 -0.027279 -0.002082 0.000932 2 C -0.000040 0.369546 -0.049380 0.342923 -0.046581 -0.001100 3 C 0.369546 -0.000040 0.342923 -0.049380 -0.001100 -0.046581 4 C -0.040296 0.005119 -0.027279 -0.034159 0.000932 -0.002082 5 H -0.000133 -0.001197 0.000923 0.005233 0.010218 -0.000402 6 H -0.000147 -0.002429 0.002035 -0.004738 0.000181 -0.000019 7 H -0.001197 -0.000133 0.005233 0.000923 -0.000402 0.010218 8 H -0.002429 -0.000147 -0.004738 0.002035 -0.000019 0.000181 9 C 0.005109 -0.035568 -0.016809 -0.036195 0.219421 -0.031327 10 H -0.000130 -0.004829 0.001156 0.001900 -0.044345 0.002542 11 C -0.035568 0.005109 -0.036195 -0.016808 -0.031327 0.219421 12 H -0.004829 -0.000130 0.001901 0.001156 0.002542 -0.044345 13 H 0.608566 0.000001 -0.033921 0.006469 -0.000068 0.000920 14 H 0.000001 0.608566 0.006469 -0.033921 0.000920 -0.000068 15 C -0.033921 0.006469 4.984020 0.652672 0.000855 0.002641 16 C 0.006469 -0.033921 0.652672 4.984020 0.002641 0.000855 17 O -0.000068 0.000920 0.000855 0.002641 8.286223 -0.046236 18 O 0.000920 -0.000068 0.002641 0.000855 -0.046236 8.286224 19 C -0.000360 -0.000360 -0.000136 -0.000136 0.254809 0.254808 20 H -0.000002 -0.000002 0.000015 0.000015 -0.034238 -0.034238 21 H 0.000075 0.000075 -0.000115 -0.000115 -0.052670 -0.052670 22 H -0.000116 -0.006162 -0.047085 0.367397 -0.000059 0.000003 23 H -0.006162 -0.000116 0.367397 -0.047085 0.000003 -0.000059 19 20 21 22 23 1 C 0.000518 0.000144 -0.001023 0.003720 -0.000178 2 C 0.000691 -0.000396 0.002623 -0.044050 0.005331 3 C 0.000691 -0.000396 0.002623 0.005331 -0.044050 4 C 0.000518 0.000144 -0.001023 -0.000178 0.003720 5 H -0.000875 0.000142 0.000137 -0.000204 0.000021 6 H 0.000028 -0.000002 0.000005 0.000543 -0.000009 7 H -0.000875 0.000142 0.000137 0.000021 -0.000204 8 H 0.000028 -0.000002 0.000005 -0.000009 0.000543 9 C -0.053707 0.002771 0.002343 0.002525 -0.000006 10 H 0.005799 0.000190 -0.000563 0.000258 0.000006 11 C -0.053707 0.002771 0.002343 -0.000006 0.002525 12 H 0.005799 0.000190 -0.000563 0.000006 0.000258 13 H -0.000360 -0.000002 0.000075 -0.000116 -0.006162 14 H -0.000360 -0.000002 0.000075 -0.006162 -0.000116 15 C -0.000136 0.000015 -0.000115 -0.047085 0.367397 16 C -0.000136 0.000015 -0.000115 0.367397 -0.047085 17 O 0.254809 -0.034238 -0.052670 -0.000059 0.000003 18 O 0.254808 -0.034238 -0.052670 0.000003 -0.000059 19 C 4.661296 0.371851 0.347488 0.000001 0.000001 20 H 0.371851 0.604021 -0.062439 0.000000 0.000000 21 H 0.347488 -0.062439 0.684711 0.000001 0.000001 22 H 0.000001 0.000000 0.000001 0.592783 -0.006082 23 H 0.000001 0.000000 0.000001 -0.006082 0.592783 Mulliken charges: 1 1 C -0.278856 2 C -0.145215 3 C -0.145215 4 C -0.278857 5 H 0.148146 6 H 0.140544 7 H 0.148146 8 H 0.140544 9 C 0.127473 10 H 0.143115 11 C 0.127473 12 H 0.143115 13 H 0.129593 14 H 0.129593 15 C -0.118425 16 C -0.118425 17 O -0.519621 18 O -0.519621 19 C 0.205831 20 H 0.149320 21 H 0.128613 22 H 0.131363 23 H 0.131363 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009834 2 C -0.015622 3 C -0.015622 4 C 0.009834 9 C 0.270588 11 C 0.270588 15 C 0.012938 16 C 0.012938 17 O -0.519621 18 O -0.519621 19 C 0.483765 Electronic spatial extent (au): = 1324.7896 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3709 Y= 0.0000 Z= 0.1256 Tot= 1.3767 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5504 YY= -66.7315 ZZ= -63.3264 XY= 0.0000 XZ= 2.0460 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3190 YY= -1.8621 ZZ= 1.5431 XY= 0.0000 XZ= 2.0460 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.2641 YYY= 0.0001 ZZZ= -2.7049 XYY= -9.5795 XXY= 0.0000 XXZ= 1.8240 XZZ= 6.5411 YZZ= 0.0000 YYZ= -2.7145 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.7225 YYYY= -450.8580 ZZZZ= -383.6038 XXXY= 0.0000 XXXZ= 15.6688 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -8.5596 ZZZY= 0.0001 XXYY= -233.9828 XXZZ= -209.4693 YYZZ= -136.5660 XXYZ= 0.0000 YYXZ= 4.1000 ZZXY= 0.0000 N-N= 6.751106554091D+02 E-N=-2.515384891653D+03 KE= 4.958032932767D+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 -0.003347326 -0.007474631 0.007681357 2 6 0.002675557 -0.001990499 -0.004886381 3 6 0.002676104 0.001991397 -0.004886652 4 6 -0.003346460 0.007474766 0.007682360 5 1 0.005260048 0.001210098 -0.002995123 6 1 -0.003975961 0.000762163 -0.004262398 7 1 0.005260120 -0.001210206 -0.002995218 8 1 -0.003976581 -0.000762471 -0.004262657 9 6 -0.012899246 -0.007412876 0.002735229 10 1 0.006855027 0.006226999 0.006177185 11 6 -0.012899723 0.007412418 0.002735827 12 1 0.006855047 -0.006226600 0.006176843 13 1 -0.000238194 -0.008682571 -0.000982393 14 1 -0.000238186 0.008681938 -0.000982354 15 6 -0.004597076 -0.001223985 0.002598213 16 6 -0.004595943 0.001224005 0.002598843 17 8 -0.003058248 0.013017749 0.004598725 18 8 -0.003058097 -0.013017774 0.004598370 19 6 0.018855069 0.000000199 -0.023709290 20 1 0.001423601 0.000000021 0.009488520 21 1 -0.007519951 -0.000000169 -0.000018053 22 1 0.006945163 0.000393804 -0.003545470 23 1 0.006945257 -0.000393773 -0.003545484 ------------------------------------------------------------------- Cartesian Forces: Max 0.023709290 RMS 0.006563687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013107033 RMS 0.003034929 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 --- 0.00363 0.00609 0.01170 0.01261 0.01616 Eigenvalues --- 0.01886 0.01898 0.02726 0.03110 0.03628 Eigenvalues --- 0.03937 0.04345 0.04366 0.04909 0.04953 Eigenvalues --- 0.05169 0.05230 0.05501 0.06857 0.07172 Eigenvalues --- 0.07700 0.07769 0.07850 0.07850 0.08363 Eigenvalues --- 0.08431 0.08735 0.09523 0.10110 0.10356 Eigenvalues --- 0.11504 0.11973 0.12057 0.15985 0.15998 Eigenvalues --- 0.16297 0.18919 0.20777 0.23745 0.24152 Eigenvalues --- 0.25426 0.25795 0.27148 0.27720 0.27800 Eigenvalues --- 0.29925 0.32897 0.32897 0.32957 0.32957 Eigenvalues --- 0.33156 0.33156 0.33288 0.33289 0.33751 Eigenvalues --- 0.33776 0.36105 0.36215 0.36215 0.36255 Eigenvalues --- 0.39127 0.39338 0.50958 RFO step: Lambda=-7.79007337D-03 EMin= 3.62573341D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02354411 RMS(Int)= 0.00060426 Iteration 2 RMS(Cart)= 0.00054050 RMS(Int)= 0.00029463 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93011 -0.00011 0.00000 0.00137 0.00129 2.93140 R2 2.91826 0.00362 0.00000 0.01759 0.01736 2.93562 R3 2.08778 -0.00608 0.00000 -0.01791 -0.01791 2.06987 R4 2.08548 -0.00561 0.00000 -0.01646 -0.01646 2.06902 R5 2.93611 -0.00193 0.00000 -0.00701 -0.00690 2.92921 R6 2.09232 -0.00867 0.00000 -0.02576 -0.02576 2.06656 R7 2.86833 0.00113 0.00000 0.00181 0.00177 2.87010 R8 2.93011 -0.00011 0.00000 0.00137 0.00129 2.93140 R9 2.93611 -0.00193 0.00000 -0.00701 -0.00690 2.92921 R10 2.09232 -0.00868 0.00000 -0.02576 -0.02576 2.06656 R11 2.86833 0.00113 0.00000 0.00181 0.00177 2.87010 R12 2.08779 -0.00608 0.00000 -0.01791 -0.01791 2.06987 R13 2.08548 -0.00561 0.00000 -0.01646 -0.01646 2.06902 R14 2.09127 -0.00841 0.00000 -0.02494 -0.02494 2.06633 R15 2.94334 -0.00459 0.00000 -0.01521 -0.01505 2.92829 R16 2.72874 -0.00493 0.00000 -0.01206 -0.01210 2.71664 R17 2.09127 -0.00841 0.00000 -0.02494 -0.02494 2.06633 R18 2.72874 -0.00493 0.00000 -0.01206 -0.01210 2.71664 R19 2.53593 -0.00441 0.00000 -0.01002 -0.01012 2.52581 R20 2.03747 0.00606 0.00000 0.01637 0.01637 2.05383 R21 2.03747 0.00606 0.00000 0.01637 0.01637 2.05383 R22 2.71858 -0.01311 0.00000 -0.03327 -0.03313 2.68545 R23 2.71858 -0.01311 0.00000 -0.03327 -0.03313 2.68545 R24 2.07752 -0.00400 0.00000 -0.01158 -0.01158 2.06594 R25 2.07710 -0.00125 0.00000 -0.00362 -0.00362 2.07348 A1 1.91970 -0.00143 0.00000 -0.01031 -0.01033 1.90937 A2 1.90748 0.00009 0.00000 -0.00111 -0.00105 1.90643 A3 1.91169 -0.00082 0.00000 -0.01314 -0.01310 1.89859 A4 1.93622 0.00126 0.00000 0.01246 0.01236 1.94858 A5 1.92905 0.00114 0.00000 0.01010 0.01002 1.93907 A6 1.85865 -0.00022 0.00000 0.00206 0.00192 1.86058 A7 1.90767 -0.00100 0.00000 -0.00724 -0.00725 1.90041 A8 1.93144 -0.00011 0.00000 0.00321 0.00310 1.93454 A9 1.87397 0.00147 0.00000 0.01229 0.01231 1.88629 A10 1.92784 -0.00020 0.00000 -0.01005 -0.01008 1.91776 A11 1.84543 0.00089 0.00000 0.01511 0.01512 1.86055 A12 1.97429 -0.00099 0.00000 -0.01246 -0.01243 1.96186 A13 1.90767 -0.00100 0.00000 -0.00724 -0.00725 1.90041 A14 1.93144 -0.00011 0.00000 0.00321 0.00310 1.93454 A15 1.87397 0.00147 0.00000 0.01229 0.01231 1.88629 A16 1.92784 -0.00020 0.00000 -0.01005 -0.01008 1.91776 A17 1.84543 0.00089 0.00000 0.01510 0.01512 1.86055 A18 1.97429 -0.00099 0.00000 -0.01246 -0.01243 1.96186 A19 1.91970 -0.00143 0.00000 -0.01031 -0.01033 1.90937 A20 1.93622 0.00126 0.00000 0.01246 0.01236 1.94858 A21 1.92905 0.00114 0.00000 0.01010 0.01002 1.93907 A22 1.90748 0.00009 0.00000 -0.00111 -0.00105 1.90643 A23 1.91169 -0.00082 0.00000 -0.01314 -0.01310 1.89859 A24 1.85865 -0.00022 0.00000 0.00206 0.00192 1.86058 A25 1.95097 -0.00289 0.00000 -0.03695 -0.03834 1.91262 A26 1.91442 0.00028 0.00000 -0.00332 -0.00346 1.91096 A27 1.95220 0.00325 0.00000 0.03504 0.03495 1.98715 A28 1.99169 -0.00099 0.00000 -0.03045 -0.03158 1.96011 A29 1.81365 0.00225 0.00000 0.04276 0.04344 1.85709 A30 1.83612 -0.00153 0.00000 -0.00036 -0.00053 1.83559 A31 1.91442 0.00028 0.00000 -0.00332 -0.00346 1.91096 A32 1.95097 -0.00289 0.00000 -0.03695 -0.03835 1.91262 A33 1.95220 0.00325 0.00000 0.03504 0.03495 1.98715 A34 1.99168 -0.00099 0.00000 -0.03045 -0.03158 1.96011 A35 1.83612 -0.00153 0.00000 -0.00036 -0.00053 1.83559 A36 1.81365 0.00225 0.00000 0.04276 0.04344 1.85709 A37 1.99970 -0.00017 0.00000 -0.00570 -0.00576 1.99394 A38 2.08001 0.00510 0.00000 0.03280 0.03283 2.11284 A39 2.20335 -0.00492 0.00000 -0.02702 -0.02700 2.17635 A40 1.99971 -0.00017 0.00000 -0.00570 -0.00576 1.99394 A41 2.08001 0.00510 0.00000 0.03280 0.03283 2.11284 A42 2.20335 -0.00492 0.00000 -0.02702 -0.02700 2.17635 A43 1.91027 -0.00028 0.00000 -0.00826 -0.00801 1.90226 A44 1.91027 -0.00028 0.00000 -0.00826 -0.00801 1.90226 A45 1.86979 0.00362 0.00000 0.01864 0.01839 1.88818 A46 1.87356 0.00154 0.00000 0.02196 0.02127 1.89482 A47 1.91235 0.00107 0.00000 0.00971 0.00954 1.92189 A48 1.87356 0.00154 0.00000 0.02197 0.02127 1.89482 A49 1.91235 0.00107 0.00000 0.00971 0.00954 1.92189 A50 2.01644 -0.00802 0.00000 -0.07542 -0.07535 1.94109 D1 -1.03880 -0.00117 0.00000 -0.01503 -0.01495 -1.05375 D2 3.11750 -0.00018 0.00000 0.00023 0.00038 3.11788 D3 0.95515 0.00014 0.00000 0.00550 0.00563 0.96078 D4 1.09084 -0.00046 0.00000 -0.00689 -0.00691 1.08394 D5 -1.03604 0.00053 0.00000 0.00837 0.00842 -1.02762 D6 3.08479 0.00085 0.00000 0.01364 0.01368 3.09846 D7 3.12093 -0.00114 0.00000 -0.01248 -0.01253 3.10841 D8 0.99405 -0.00015 0.00000 0.00278 0.00280 0.99685 D9 -1.16831 0.00018 0.00000 0.00805 0.00805 -1.16025 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.11248 -0.00001 0.00000 -0.00010 -0.00018 2.11230 D12 -2.11307 0.00123 0.00000 0.01663 0.01666 -2.09641 D13 -2.11249 0.00001 0.00000 0.00011 0.00018 -2.11230 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.05763 0.00124 0.00000 0.01673 0.01684 2.07447 D16 2.11307 -0.00123 0.00000 -0.01662 -0.01666 2.09641 D17 -2.05763 -0.00124 0.00000 -0.01673 -0.01684 -2.07447 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -3.02038 -0.00107 0.00000 -0.05153 -0.05098 -3.07137 D20 1.03557 0.00221 0.00000 0.01925 0.01916 1.05474 D21 -0.99480 0.00198 0.00000 0.00082 0.00067 -0.99412 D22 -0.89134 -0.00200 0.00000 -0.05878 -0.05823 -0.94956 D23 -3.11856 0.00128 0.00000 0.01200 0.01192 -3.10664 D24 1.13425 0.00105 0.00000 -0.00642 -0.00657 1.12769 D25 1.25047 -0.00277 0.00000 -0.07022 -0.06973 1.18074 D26 -0.97676 0.00052 0.00000 0.00056 0.00042 -0.97634 D27 -3.00713 0.00028 0.00000 -0.01786 -0.01807 -3.02520 D28 -1.00399 -0.00085 0.00000 -0.00791 -0.00800 -1.01199 D29 2.12179 -0.00017 0.00000 -0.00299 -0.00309 2.11870 D30 1.03128 -0.00088 0.00000 -0.00301 -0.00278 1.02850 D31 -2.12613 -0.00019 0.00000 0.00191 0.00213 -2.12400 D32 -3.13998 -0.00111 0.00000 -0.01263 -0.01252 3.13069 D33 -0.01420 -0.00043 0.00000 -0.00771 -0.00761 -0.02180 D34 1.03880 0.00117 0.00000 0.01503 0.01495 1.05375 D35 -1.09084 0.00046 0.00000 0.00689 0.00691 -1.08394 D36 -3.12093 0.00114 0.00000 0.01248 0.01253 -3.10841 D37 -3.11750 0.00018 0.00000 -0.00023 -0.00038 -3.11788 D38 1.03604 -0.00053 0.00000 -0.00837 -0.00842 1.02762 D39 -0.99405 0.00015 0.00000 -0.00278 -0.00280 -0.99685 D40 -0.95514 -0.00014 0.00000 -0.00550 -0.00563 -0.96078 D41 -3.08479 -0.00085 0.00000 -0.01364 -0.01367 -3.09846 D42 1.16831 -0.00018 0.00000 -0.00805 -0.00805 1.16025 D43 -1.03557 -0.00221 0.00000 -0.01925 -0.01916 -1.05474 D44 3.02038 0.00107 0.00000 0.05153 0.05098 3.07137 D45 0.99479 -0.00198 0.00000 -0.00082 -0.00067 0.99412 D46 3.11856 -0.00128 0.00000 -0.01200 -0.01192 3.10664 D47 0.89133 0.00200 0.00000 0.05878 0.05822 0.94956 D48 -1.13426 -0.00105 0.00000 0.00642 0.00657 -1.12769 D49 0.97676 -0.00052 0.00000 -0.00056 -0.00042 0.97634 D50 -1.25047 0.00277 0.00000 0.07022 0.06973 -1.18074 D51 3.00712 -0.00028 0.00000 0.01787 0.01807 3.02520 D52 1.00400 0.00085 0.00000 0.00790 0.00799 1.01199 D53 -2.12179 0.00017 0.00000 0.00299 0.00309 -2.11870 D54 -1.03127 0.00088 0.00000 0.00300 0.00277 -1.02850 D55 2.12613 0.00019 0.00000 -0.00191 -0.00213 2.12400 D56 3.13998 0.00111 0.00000 0.01262 0.01251 -3.13069 D57 0.01419 0.00043 0.00000 0.00771 0.00761 0.02180 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.20431 -0.00441 0.00000 -0.07578 -0.07545 2.12886 D60 -2.10238 -0.00312 0.00000 -0.03957 -0.03942 -2.14180 D61 -2.20431 0.00441 0.00000 0.07578 0.07545 -2.12885 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 1.97650 0.00129 0.00000 0.03621 0.03603 2.01253 D64 2.10238 0.00312 0.00000 0.03957 0.03942 2.14180 D65 -1.97649 -0.00129 0.00000 -0.03621 -0.03604 -2.01253 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 1.87760 0.00144 0.00000 0.01827 0.01833 1.89593 D68 -2.29814 0.00107 0.00000 0.01868 0.01949 -2.27865 D69 -0.19969 0.00030 0.00000 0.00379 0.00366 -0.19603 D70 -1.87761 -0.00144 0.00000 -0.01827 -0.01833 -1.89594 D71 0.19969 -0.00030 0.00000 -0.00379 -0.00366 0.19603 D72 2.29814 -0.00107 0.00000 -0.01867 -0.01949 2.27865 D73 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D74 -3.12448 -0.00085 0.00000 -0.00597 -0.00575 -3.13023 D75 3.12448 0.00085 0.00000 0.00598 0.00576 3.13023 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.32818 0.00047 0.00000 -0.00205 -0.00188 0.32630 D78 2.33589 0.00478 0.00000 0.04310 0.04354 2.37943 D79 -1.74506 -0.00346 0.00000 -0.02967 -0.02980 -1.77486 D80 -0.32818 -0.00047 0.00000 0.00205 0.00188 -0.32630 D81 -2.33589 -0.00478 0.00000 -0.04310 -0.04354 -2.37943 D82 1.74506 0.00346 0.00000 0.02967 0.02979 1.77486 Item Value Threshold Converged? Maximum Force 0.013107 0.000450 NO RMS Force 0.003035 0.000300 NO Maximum Displacement 0.131160 0.001800 NO RMS Displacement 0.023595 0.001200 NO Predicted change in Energy=-4.194951D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697655 -0.776726 1.434500 2 6 0 0.793622 -1.291963 -0.025513 3 6 0 0.793623 1.291963 -0.025523 4 6 0 0.697656 0.776738 1.434494 5 1 0 -0.207320 -1.180749 1.900902 6 1 0 1.545722 -1.170888 2.003865 7 1 0 -0.207318 1.180765 1.900893 8 1 0 1.545724 1.170903 2.003855 9 6 0 -0.431712 -0.774795 -0.821639 10 1 0 -0.413383 -1.189821 -1.833104 11 6 0 -0.431711 0.774789 -0.821644 12 1 0 -0.413384 1.189808 -1.833113 13 1 0 0.819612 2.384923 -0.051499 14 1 0 0.819610 -2.384924 -0.051480 15 6 0 2.021663 0.668296 -0.665587 16 6 0 2.021663 -0.668303 -0.665580 17 8 0 -1.696549 -1.151022 -0.251307 18 8 0 -1.696548 1.151022 -0.251312 19 6 0 -2.310295 0.000001 0.312542 20 1 0 -3.368499 0.000001 0.037958 21 1 0 -2.182850 0.000004 1.402351 22 1 0 2.818718 -1.286952 -1.069562 23 1 0 2.818719 1.286942 -1.069574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551231 0.000000 3 C 2.533841 2.583926 0.000000 4 C 1.553464 2.533841 1.551231 0.000000 5 H 1.095328 2.173782 3.290487 2.206416 0.000000 6 H 1.094878 2.167646 3.278674 2.199237 1.756091 7 H 2.206416 3.290487 2.173782 1.095328 2.361514 8 H 2.199237 3.278674 2.167646 1.094878 2.934966 9 C 2.523021 1.550071 2.531152 2.961901 2.761771 10 H 3.475959 2.175932 3.299009 3.972273 3.739699 11 C 2.961901 2.531152 1.550071 2.523021 3.359575 12 H 3.972274 3.299010 2.175932 3.475959 4.427739 13 H 3.495582 3.677070 1.093578 2.193014 4.192908 14 H 2.193014 1.093578 3.677070 3.495582 2.513248 15 C 2.872534 2.400083 1.518790 2.484973 3.869651 16 C 2.484973 1.518790 2.400082 2.872533 3.437702 17 O 2.951992 2.504356 3.495727 3.505767 2.617383 18 O 3.505764 3.495726 2.504355 2.951989 3.505279 19 C 3.303008 3.379016 3.379017 3.303008 2.887831 20 H 4.368895 4.358491 4.358492 4.368896 3.854580 21 H 2.983563 3.545047 3.545049 2.983565 2.354878 22 H 3.321080 2.278395 3.441196 3.876599 4.241679 23 H 3.876600 3.441196 2.278395 3.321080 4.906133 6 7 8 9 10 6 H 0.000000 7 H 2.934966 0.000000 8 H 2.341791 1.756090 0.000000 9 C 3.471398 3.359576 3.959723 0.000000 10 H 4.308223 4.427739 4.912573 1.093455 0.000000 11 C 3.959723 2.761771 3.471398 1.549584 2.209769 12 H 4.912574 3.739699 4.308223 2.209769 2.379628 13 H 4.170797 2.513248 2.495108 3.484644 4.180094 14 H 2.495108 4.192908 4.170797 2.179786 2.474415 15 C 3.276445 3.437702 2.757726 2.850599 3.277979 16 C 2.757725 3.869650 3.276444 2.460638 2.750371 17 O 3.949496 3.505283 4.581422 1.437581 2.037181 18 O 4.581419 2.617380 3.949494 2.373574 3.102922 19 C 4.370403 2.887833 4.370404 2.327177 3.101250 20 H 5.420825 3.854582 5.420826 3.156570 3.694491 21 H 3.954119 2.354882 3.954121 2.934780 3.874903 22 H 3.328655 4.906132 4.136117 3.299859 3.322485 23 H 4.136119 4.241680 3.328656 3.857140 4.142923 11 12 13 14 15 11 C 0.000000 12 H 1.093455 0.000000 13 H 2.179785 2.474415 0.000000 14 H 3.484644 4.180095 4.769847 0.000000 15 C 2.460638 2.750372 2.183767 3.338294 0.000000 16 C 2.850599 3.277981 3.338294 2.183767 1.336599 17 O 2.373574 3.102919 4.344410 2.809538 4.160126 18 O 1.437582 2.037181 2.809537 4.344409 3.772233 19 C 2.327177 3.101249 3.951797 3.951795 4.491015 20 H 3.156570 3.694489 4.820387 4.820386 5.476810 21 H 2.934780 3.874903 4.100768 4.100765 4.732960 22 H 3.857141 4.142926 4.302969 2.497692 2.149765 23 H 3.299858 3.322487 2.497692 4.302970 1.086842 16 17 18 19 20 16 C 0.000000 17 O 3.772233 0.000000 18 O 4.160126 2.302044 0.000000 19 C 4.491015 1.421079 1.421079 0.000000 20 H 5.476809 2.050352 2.050353 1.093249 0.000000 21 H 4.732959 2.072664 2.072664 1.097236 1.807577 22 H 1.086842 4.590824 5.196237 5.465642 6.415957 23 H 2.149765 5.196237 4.590823 5.465642 6.415957 21 22 23 21 H 0.000000 22 H 5.725583 0.000000 23 H 5.725584 2.573894 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 -0.703221 0.776726 1.431368 2 6 0 -0.799188 1.291963 -0.028645 3 6 0 -0.799189 -1.291962 -0.028656 4 6 0 -0.703222 -0.776737 1.431362 5 1 0 0.201753 1.180749 1.897770 6 1 0 -1.551289 1.170888 2.000733 7 1 0 0.201751 -1.180765 1.897761 8 1 0 -1.551290 -1.170903 2.000723 9 6 0 0.426145 0.774795 -0.824771 10 1 0 0.407816 1.189821 -1.836236 11 6 0 0.426145 -0.774789 -0.824777 12 1 0 0.407818 -1.189807 -1.836245 13 1 0 -0.825179 -2.384923 -0.054631 14 1 0 -0.825177 2.384924 -0.054612 15 6 0 -2.027230 -0.668296 -0.668719 16 6 0 -2.027229 0.668303 -0.668713 17 8 0 1.690983 1.151023 -0.254439 18 8 0 1.690981 -1.151022 -0.254444 19 6 0 2.304729 -0.000001 0.309410 20 1 0 3.362933 -0.000001 0.034825 21 1 0 2.177283 -0.000004 1.399219 22 1 0 -2.824285 1.286952 -1.072695 23 1 0 -2.824285 -1.286942 -1.072707 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0128418 1.1752105 1.0763945 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 675.8852650931 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= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ex2exoproductoptfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000158 0.000000 Ang= -0.02 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=164757679. 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) = -500.584503496 A.U. after 11 cycles NFock= 11 Conv=0.43D-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 0.000465723 -0.000810778 0.001507444 2 6 0.000878014 -0.000380835 -0.001089676 3 6 0.000878138 0.000380969 -0.001089810 4 6 0.000465768 0.000810783 0.001507614 5 1 -0.000183156 0.000447386 -0.000580485 6 1 0.000098134 0.000524249 0.000109682 7 1 -0.000183205 -0.000447358 -0.000580512 8 1 0.000098107 -0.000524277 0.000109606 9 6 -0.004614558 -0.002777840 0.001397229 10 1 0.000667082 0.000477692 -0.000640699 11 6 -0.004614798 0.002777818 0.001397360 12 1 0.000667138 -0.000477636 -0.000640719 13 1 -0.000151433 0.000319665 0.000219414 14 1 -0.000151428 -0.000319704 0.000219387 15 6 -0.002320914 0.003873401 0.000527164 16 6 -0.002320756 -0.003873449 0.000527058 17 8 0.002426461 0.005069596 0.000480662 18 8 0.002426436 -0.005069809 0.000480610 19 6 0.008294409 0.000000095 -0.008022514 20 1 -0.002141471 0.000000027 0.001969620 21 1 -0.001876424 0.000000007 0.002522094 22 1 0.000596340 0.000888909 -0.000165280 23 1 0.000596394 -0.000888914 -0.000165248 ------------------------------------------------------------------- Cartesian Forces: Max 0.008294409 RMS 0.002205083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005080647 RMS 0.000928085 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= -4.32D-03 DEPred=-4.19D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.88D-01 DXNew= 5.0454D-01 8.6519D-01 Trust test= 1.03D+00 RLast= 2.88D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00615 0.01136 0.01263 0.01606 Eigenvalues --- 0.01845 0.01947 0.02878 0.03129 0.03601 Eigenvalues --- 0.04164 0.04406 0.04474 0.04915 0.04915 Eigenvalues --- 0.05178 0.05199 0.05458 0.06579 0.06942 Eigenvalues --- 0.07473 0.07642 0.07770 0.07807 0.08185 Eigenvalues --- 0.08425 0.08828 0.09166 0.10033 0.10235 Eigenvalues --- 0.11747 0.12067 0.12161 0.15545 0.15994 Eigenvalues --- 0.16330 0.19018 0.20793 0.23697 0.24193 Eigenvalues --- 0.25238 0.25785 0.27147 0.27769 0.27787 Eigenvalues --- 0.29944 0.32055 0.32897 0.32928 0.32957 Eigenvalues --- 0.33110 0.33156 0.33251 0.33288 0.33749 Eigenvalues --- 0.34378 0.34999 0.36105 0.36215 0.36264 Eigenvalues --- 0.39340 0.39409 0.51666 RFO step: Lambda=-5.84090332D-04 EMin= 3.65368333D-03 Quartic linear search produced a step of 0.10955. Iteration 1 RMS(Cart)= 0.00858511 RMS(Int)= 0.00008627 Iteration 2 RMS(Cart)= 0.00006955 RMS(Int)= 0.00004081 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93140 0.00118 0.00014 0.00445 0.00458 2.93598 R2 2.93562 0.00052 0.00190 0.00072 0.00258 2.93821 R3 2.06987 -0.00026 -0.00196 -0.00024 -0.00220 2.06767 R4 2.06902 -0.00006 -0.00180 0.00039 -0.00141 2.06761 R5 2.92921 -0.00009 -0.00076 0.00015 -0.00059 2.92862 R6 2.06656 0.00031 -0.00282 0.00196 -0.00087 2.06570 R7 2.87010 -0.00169 0.00019 -0.00624 -0.00604 2.86405 R8 2.93140 0.00118 0.00014 0.00445 0.00458 2.93598 R9 2.92921 -0.00009 -0.00076 0.00015 -0.00059 2.92862 R10 2.06656 0.00031 -0.00282 0.00196 -0.00087 2.06570 R11 2.87010 -0.00169 0.00019 -0.00624 -0.00604 2.86405 R12 2.06987 -0.00026 -0.00196 -0.00024 -0.00220 2.06767 R13 2.06902 -0.00006 -0.00180 0.00039 -0.00141 2.06761 R14 2.06633 0.00042 -0.00273 0.00230 -0.00043 2.06590 R15 2.92829 0.00056 -0.00165 0.00638 0.00473 2.93302 R16 2.71664 -0.00508 -0.00133 -0.01350 -0.01484 2.70179 R17 2.06633 0.00042 -0.00273 0.00230 -0.00043 2.06590 R18 2.71664 -0.00508 -0.00133 -0.01351 -0.01484 2.70179 R19 2.52581 0.00263 -0.00111 0.00542 0.00431 2.53011 R20 2.05383 -0.00001 0.00179 -0.00060 0.00120 2.05503 R21 2.05383 -0.00001 0.00179 -0.00060 0.00120 2.05503 R22 2.68545 -0.00401 -0.00363 -0.01153 -0.01512 2.67033 R23 2.68545 -0.00401 -0.00363 -0.01153 -0.01512 2.67033 R24 2.06594 0.00158 -0.00127 0.00559 0.00432 2.07026 R25 2.07348 0.00229 -0.00040 0.00763 0.00723 2.08071 A1 1.90937 0.00012 -0.00113 0.00219 0.00106 1.91043 A2 1.90643 -0.00025 -0.00012 -0.00453 -0.00465 1.90178 A3 1.89859 0.00035 -0.00144 0.00605 0.00462 1.90321 A4 1.94858 -0.00018 0.00135 -0.00541 -0.00408 1.94451 A5 1.93907 -0.00030 0.00110 -0.00286 -0.00178 1.93729 A6 1.86058 0.00028 0.00021 0.00480 0.00500 1.86558 A7 1.90041 0.00007 -0.00079 0.00008 -0.00072 1.89970 A8 1.93454 -0.00007 0.00034 -0.00019 0.00012 1.93467 A9 1.88629 0.00004 0.00135 -0.00071 0.00064 1.88693 A10 1.91776 0.00023 -0.00110 0.00239 0.00129 1.91905 A11 1.86055 -0.00063 0.00166 -0.00652 -0.00487 1.85569 A12 1.96186 0.00033 -0.00136 0.00459 0.00324 1.96510 A13 1.90041 0.00007 -0.00079 0.00008 -0.00072 1.89970 A14 1.93454 -0.00007 0.00034 -0.00019 0.00012 1.93467 A15 1.88629 0.00004 0.00135 -0.00071 0.00064 1.88693 A16 1.91776 0.00023 -0.00110 0.00239 0.00129 1.91905 A17 1.86055 -0.00063 0.00166 -0.00652 -0.00487 1.85569 A18 1.96186 0.00033 -0.00136 0.00459 0.00324 1.96510 A19 1.90937 0.00012 -0.00113 0.00219 0.00106 1.91043 A20 1.94858 -0.00018 0.00135 -0.00541 -0.00407 1.94451 A21 1.93907 -0.00030 0.00110 -0.00286 -0.00178 1.93729 A22 1.90643 -0.00025 -0.00012 -0.00453 -0.00465 1.90178 A23 1.89859 0.00035 -0.00144 0.00605 0.00462 1.90321 A24 1.86058 0.00028 0.00021 0.00480 0.00500 1.86558 A25 1.91262 0.00002 -0.00420 0.00257 -0.00180 1.91083 A26 1.91096 0.00026 -0.00038 0.00169 0.00129 1.91226 A27 1.98715 -0.00026 0.00383 -0.00711 -0.00328 1.98387 A28 1.96011 -0.00020 -0.00346 -0.00299 -0.00657 1.95354 A29 1.85709 0.00069 0.00476 0.00806 0.01291 1.87000 A30 1.83559 -0.00053 -0.00006 -0.00254 -0.00264 1.83295 A31 1.91096 0.00026 -0.00038 0.00169 0.00129 1.91226 A32 1.91262 0.00002 -0.00420 0.00257 -0.00180 1.91083 A33 1.98715 -0.00026 0.00383 -0.00711 -0.00328 1.98387 A34 1.96011 -0.00020 -0.00346 -0.00299 -0.00657 1.95354 A35 1.83559 -0.00053 -0.00006 -0.00254 -0.00264 1.83295 A36 1.85709 0.00069 0.00476 0.00806 0.01291 1.87000 A37 1.99394 0.00013 -0.00063 0.00296 0.00233 1.99627 A38 2.11284 0.00104 0.00360 0.00496 0.00855 2.12139 A39 2.17635 -0.00117 -0.00296 -0.00799 -0.01095 2.16540 A40 1.99394 0.00013 -0.00063 0.00296 0.00233 1.99627 A41 2.11284 0.00104 0.00360 0.00496 0.00855 2.12139 A42 2.17635 -0.00117 -0.00296 -0.00799 -0.01095 2.16540 A43 1.90226 0.00001 -0.00088 -0.00087 -0.00170 1.90056 A44 1.90226 0.00001 -0.00088 -0.00087 -0.00170 1.90056 A45 1.88818 0.00102 0.00201 0.00296 0.00490 1.89308 A46 1.89482 0.00033 0.00233 0.00496 0.00715 1.90197 A47 1.92189 0.00034 0.00105 0.00491 0.00590 1.92779 A48 1.89482 0.00033 0.00233 0.00496 0.00715 1.90197 A49 1.92189 0.00034 0.00105 0.00491 0.00590 1.92779 A50 1.94109 -0.00226 -0.00826 -0.02205 -0.03029 1.91080 D1 -1.05375 0.00043 -0.00164 0.00340 0.00177 -1.05198 D2 3.11788 0.00014 0.00004 0.00051 0.00056 3.11845 D3 0.96078 -0.00026 0.00062 -0.00462 -0.00400 0.95678 D4 1.08394 0.00011 -0.00076 -0.00479 -0.00555 1.07839 D5 -1.02762 -0.00018 0.00092 -0.00769 -0.00675 -1.03437 D6 3.09846 -0.00058 0.00150 -0.01282 -0.01131 3.08715 D7 3.10841 0.00051 -0.00137 0.00180 0.00042 3.10882 D8 0.99685 0.00022 0.00031 -0.00110 -0.00079 0.99606 D9 -1.16025 -0.00018 0.00088 -0.00623 -0.00535 -1.16561 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.11230 -0.00036 -0.00002 -0.00773 -0.00776 2.10455 D12 -2.09641 -0.00032 0.00183 -0.00715 -0.00531 -2.10172 D13 -2.11230 0.00036 0.00002 0.00773 0.00775 -2.10455 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.07447 0.00004 0.00185 0.00058 0.00244 2.07691 D16 2.09641 0.00032 -0.00183 0.00715 0.00531 2.10172 D17 -2.07447 -0.00004 -0.00185 -0.00059 -0.00244 -2.07691 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -3.07137 -0.00040 -0.00559 -0.00464 -0.01016 -3.08152 D20 1.05474 -0.00034 0.00210 -0.00372 -0.00163 1.05311 D21 -0.99412 0.00032 0.00007 0.00280 0.00287 -0.99125 D22 -0.94956 -0.00029 -0.00638 -0.00334 -0.00966 -0.95922 D23 -3.10664 -0.00023 0.00131 -0.00242 -0.00113 -3.10777 D24 1.12769 0.00043 -0.00072 0.00410 0.00337 1.13106 D25 1.18074 -0.00014 -0.00764 -0.00040 -0.00798 1.17276 D26 -0.97634 -0.00008 0.00005 0.00053 0.00055 -0.97579 D27 -3.02520 0.00057 -0.00198 0.00704 0.00505 -3.02015 D28 -1.01199 0.00026 -0.00088 0.00427 0.00339 -1.00860 D29 2.11870 0.00011 -0.00034 -0.00167 -0.00204 2.11667 D30 1.02850 0.00004 -0.00030 0.00063 0.00037 1.02887 D31 -2.12400 -0.00012 0.00023 -0.00530 -0.00506 -2.12906 D32 3.13069 0.00010 -0.00137 0.00202 0.00067 3.13136 D33 -0.02180 -0.00006 -0.00083 -0.00392 -0.00476 -0.02656 D34 1.05375 -0.00043 0.00164 -0.00340 -0.00177 1.05198 D35 -1.08394 -0.00011 0.00076 0.00479 0.00555 -1.07839 D36 -3.10841 -0.00051 0.00137 -0.00179 -0.00042 -3.10882 D37 -3.11788 -0.00014 -0.00004 -0.00051 -0.00056 -3.11845 D38 1.02762 0.00018 -0.00092 0.00769 0.00675 1.03437 D39 -0.99685 -0.00022 -0.00031 0.00110 0.00079 -0.99606 D40 -0.96078 0.00026 -0.00062 0.00463 0.00400 -0.95678 D41 -3.09846 0.00058 -0.00150 0.01282 0.01132 -3.08715 D42 1.16025 0.00018 -0.00088 0.00623 0.00535 1.16561 D43 -1.05474 0.00034 -0.00210 0.00372 0.00163 -1.05311 D44 3.07137 0.00040 0.00559 0.00464 0.01016 3.08152 D45 0.99412 -0.00032 -0.00007 -0.00280 -0.00287 0.99125 D46 3.10664 0.00023 -0.00131 0.00242 0.00113 3.10777 D47 0.94956 0.00029 0.00638 0.00334 0.00966 0.95922 D48 -1.12769 -0.00043 0.00072 -0.00410 -0.00337 -1.13106 D49 0.97634 0.00008 -0.00005 -0.00053 -0.00055 0.97579 D50 -1.18074 0.00014 0.00764 0.00040 0.00798 -1.17276 D51 3.02520 -0.00057 0.00198 -0.00704 -0.00505 3.02015 D52 1.01199 -0.00026 0.00088 -0.00427 -0.00339 1.00860 D53 -2.11870 -0.00011 0.00034 0.00167 0.00204 -2.11667 D54 -1.02850 -0.00004 0.00030 -0.00063 -0.00037 -1.02887 D55 2.12400 0.00012 -0.00023 0.00531 0.00506 2.12906 D56 -3.13069 -0.00010 0.00137 -0.00202 -0.00067 -3.13136 D57 0.02180 0.00006 0.00083 0.00392 0.00476 0.02656 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.12886 0.00007 -0.00827 0.00245 -0.00578 2.12308 D60 -2.14180 0.00048 -0.00432 0.00907 0.00477 -2.13703 D61 -2.12885 -0.00007 0.00827 -0.00245 0.00578 -2.12308 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.01253 0.00041 0.00395 0.00662 0.01055 2.02308 D64 2.14180 -0.00048 0.00432 -0.00907 -0.00477 2.13703 D65 -2.01253 -0.00041 -0.00395 -0.00663 -0.01055 -2.02308 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 1.89593 -0.00014 0.00201 -0.00944 -0.00740 1.88853 D68 -2.27865 0.00019 0.00214 -0.00496 -0.00271 -2.28137 D69 -0.19603 0.00003 0.00040 -0.00580 -0.00540 -0.20143 D70 -1.89594 0.00014 -0.00201 0.00944 0.00740 -1.88853 D71 0.19603 -0.00003 -0.00040 0.00580 0.00540 0.20143 D72 2.27865 -0.00019 -0.00214 0.00497 0.00272 2.28136 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 -3.13023 0.00015 -0.00063 0.00609 0.00544 -3.12479 D75 3.13023 -0.00015 0.00063 -0.00609 -0.00544 3.12479 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.32630 0.00023 -0.00021 0.01081 0.01065 0.33694 D78 2.37943 0.00136 0.00477 0.02105 0.02591 2.40534 D79 -1.77486 -0.00102 -0.00326 0.00007 -0.00323 -1.77809 D80 -0.32630 -0.00023 0.00021 -0.01081 -0.01065 -0.33694 D81 -2.37943 -0.00136 -0.00477 -0.02105 -0.02592 -2.40534 D82 1.77486 0.00102 0.00326 -0.00007 0.00323 1.77809 Item Value Threshold Converged? Maximum Force 0.005081 0.000450 NO RMS Force 0.000928 0.000300 NO Maximum Displacement 0.056847 0.001800 NO RMS Displacement 0.008598 0.001200 NO Predicted change in Energy=-3.392371D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.692175 -0.777410 1.434880 2 6 0 0.790717 -1.295002 -0.026704 3 6 0 0.790718 1.295002 -0.026714 4 6 0 0.692175 0.777421 1.434874 5 1 0 -0.217656 -1.176856 1.892968 6 1 0 1.536240 -1.169488 2.010167 7 1 0 -0.217655 1.176871 1.892959 8 1 0 1.536241 1.169503 2.010158 9 6 0 -0.432031 -0.776046 -0.825034 10 1 0 -0.405539 -1.184335 -1.838812 11 6 0 -0.432030 0.776041 -0.825040 12 1 0 -0.405540 1.184322 -1.838820 13 1 0 0.816096 2.387542 -0.051650 14 1 0 0.816094 -2.387543 -0.051631 15 6 0 2.013904 0.669436 -0.666638 16 6 0 2.013904 -0.669443 -0.666633 17 8 0 -1.689406 -1.146572 -0.254214 18 8 0 -1.689405 1.146571 -0.254221 19 6 0 -2.290368 0.000002 0.312361 20 1 0 -3.358311 0.000001 0.068040 21 1 0 -2.163915 0.000005 1.406138 22 1 0 2.819004 -1.278627 -1.070751 23 1 0 2.819005 1.278617 -1.070761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553654 0.000000 3 C 2.537884 2.590003 0.000000 4 C 1.554831 2.537884 1.553653 0.000000 5 H 1.094164 2.171616 3.288172 2.203824 0.000000 6 H 1.094133 2.172649 3.283047 2.198605 1.757823 7 H 2.203824 3.288172 2.171616 1.094164 2.353727 8 H 2.198605 3.283047 2.172649 1.094133 2.931772 9 C 2.524094 1.549761 2.534101 2.963829 2.755747 10 H 3.476725 2.174169 3.295730 3.971206 3.736514 11 C 2.963829 2.534101 1.549760 2.524094 3.353704 12 H 3.971207 3.295731 2.174169 3.476725 4.420034 13 H 3.498864 3.682716 1.093120 2.194902 4.189882 14 H 2.194903 1.093120 3.682716 3.498864 2.513139 15 C 2.873449 2.400983 1.515592 2.484950 3.865260 16 C 2.484950 1.515592 2.400983 2.873449 3.433494 17 O 2.943000 2.494955 3.487700 3.496670 2.603336 18 O 3.496668 3.487700 2.494955 2.942998 3.489238 19 C 3.280240 3.359328 3.359328 3.280241 2.859973 20 H 4.345003 4.347464 4.347464 4.345004 3.818255 21 H 2.960143 3.529862 3.529863 2.960144 2.325925 22 H 3.324577 2.281283 3.439117 3.876712 4.244443 23 H 3.876711 3.439117 2.281283 3.324576 4.902484 6 7 8 9 10 6 H 0.000000 7 H 2.931772 0.000000 8 H 2.338991 1.757823 0.000000 9 C 3.473795 3.353704 3.962016 0.000000 10 H 4.311075 4.420034 4.911785 1.093227 0.000000 11 C 3.962016 2.755746 3.473795 1.552087 2.207149 12 H 4.911785 3.736513 4.311075 2.207149 2.368656 13 H 4.173986 2.513139 2.500656 3.487726 4.176679 14 H 2.500656 4.189882 4.173986 2.180112 2.476714 15 C 3.282543 3.433494 2.764682 2.845542 3.265603 16 C 2.764682 3.865260 3.282543 2.453375 2.737302 17 O 3.941160 3.489239 4.571256 1.429726 2.039777 18 O 4.571255 2.603334 3.941158 2.367124 3.097154 19 C 4.346628 2.859973 4.346629 2.312863 3.095606 20 H 5.394089 3.818255 5.394089 3.156414 3.709123 21 H 3.927303 2.325927 3.927304 2.929131 3.876112 22 H 3.339080 4.902484 4.138940 3.298817 3.316095 23 H 4.138940 4.244443 3.339080 3.853733 4.129615 11 12 13 14 15 11 C 0.000000 12 H 1.093227 0.000000 13 H 2.180112 2.476714 0.000000 14 H 3.487726 4.176679 4.775085 0.000000 15 C 2.453375 2.737303 2.182852 3.340375 0.000000 16 C 2.845542 3.265604 3.340375 2.182852 1.338879 17 O 2.367124 3.097153 4.336881 2.803315 4.145176 18 O 1.429726 2.039777 2.803315 4.336880 3.756626 19 C 2.312863 3.095605 3.934840 3.934839 4.464677 20 H 3.156414 3.709122 4.810441 4.810441 5.463386 21 H 2.929131 3.876112 4.087290 4.087288 4.711550 22 H 3.853733 4.129616 4.300117 2.505983 2.146263 23 H 3.298817 3.316097 2.505983 4.300117 1.087476 16 17 18 19 20 16 C 0.000000 17 O 3.756626 0.000000 18 O 4.145176 2.293144 0.000000 19 C 4.464676 1.413080 1.413080 0.000000 20 H 5.463386 2.050298 2.050298 1.095534 0.000000 21 H 4.711550 2.072816 2.072816 1.101062 1.793624 22 H 1.087476 4.583659 5.184020 5.445509 6.410223 23 H 2.146263 5.184020 4.583659 5.445510 6.410223 21 22 23 21 H 0.000000 22 H 5.709585 0.000000 23 H 5.709586 2.557245 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 -0.695580 0.777414 1.433737 2 6 0 -0.795891 1.295002 -0.027728 3 6 0 -0.795891 -1.295002 -0.027731 4 6 0 -0.695580 -0.777417 1.433735 5 1 0 0.214804 1.176861 1.890723 6 1 0 -1.538949 1.169493 2.010044 7 1 0 0.214804 -1.176866 1.890720 8 1 0 -1.538949 -1.169498 2.010042 9 6 0 0.425890 0.776044 -0.827536 10 1 0 0.398172 1.184330 -1.841281 11 6 0 0.425890 -0.776043 -0.827537 12 1 0 0.398173 -1.184327 -1.841284 13 1 0 -0.821299 -2.387542 -0.052633 14 1 0 -0.821298 2.387542 -0.052627 15 6 0 -2.019851 -0.669438 -0.666176 16 6 0 -2.019851 0.669441 -0.666174 17 8 0 1.683955 1.146572 -0.258239 18 8 0 1.683954 -1.146572 -0.258239 19 6 0 2.285602 0.000000 0.307612 20 1 0 3.353249 0.000000 0.061999 21 1 0 2.160473 -0.000001 1.401541 22 1 0 -2.825440 1.278624 -1.069320 23 1 0 -2.825440 -1.278621 -1.069323 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113408 1.1830407 1.0838544 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 677.1223561384 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= 7.22D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ex2exoproductoptfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000757 0.000000 Ang= 0.09 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=164757679. 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) = -500.584851209 A.U. after 10 cycles NFock= 10 Conv=0.37D-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 0.000128954 0.000269186 -0.000109000 2 6 0.001120068 0.000590672 -0.000419189 3 6 0.001120133 -0.000590742 -0.000419175 4 6 0.000128919 -0.000269219 -0.000109008 5 1 -0.000331697 -0.000114399 0.000192352 6 1 0.000312332 0.000003460 0.000053252 7 1 -0.000331696 0.000114405 0.000192355 8 1 0.000312374 -0.000003438 0.000053287 9 6 -0.000828855 -0.001264587 0.000958421 10 1 -0.000128665 -0.000273692 -0.000614012 11 6 -0.000828914 0.001264642 0.000958406 12 1 -0.000128646 0.000273680 -0.000613975 13 1 -0.000149160 0.000599030 0.000172394 14 1 -0.000149159 -0.000598984 0.000172401 15 6 0.000017568 0.001064388 0.000232877 16 6 0.000017615 -0.001064363 0.000232953 17 8 0.000578308 0.001234592 -0.000621474 18 8 0.000578318 -0.001234669 -0.000621521 19 6 -0.000273842 0.000000045 -0.000599053 20 1 -0.000823923 0.000000003 0.000001905 21 1 0.000024969 -0.000000010 0.000819257 22 1 -0.000182502 0.000435057 0.000043272 23 1 -0.000182500 -0.000435055 0.000043272 ------------------------------------------------------------------- Cartesian Forces: Max 0.001264642 RMS 0.000558830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000824967 RMS 0.000278270 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= -3.48D-04 DEPred=-3.39D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.36D-02 DXNew= 8.4853D-01 2.5087D-01 Trust test= 1.02D+00 RLast= 8.36D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01127 0.01282 0.01608 Eigenvalues --- 0.01831 0.01969 0.02798 0.03131 0.03616 Eigenvalues --- 0.04182 0.04407 0.04464 0.04930 0.04969 Eigenvalues --- 0.05202 0.05206 0.05543 0.06555 0.06884 Eigenvalues --- 0.07447 0.07644 0.07760 0.07802 0.08194 Eigenvalues --- 0.08443 0.08775 0.08869 0.10186 0.10264 Eigenvalues --- 0.11827 0.12031 0.12236 0.14962 0.15985 Eigenvalues --- 0.16311 0.19022 0.20760 0.23675 0.24188 Eigenvalues --- 0.25466 0.25795 0.27262 0.27774 0.27798 Eigenvalues --- 0.30052 0.32610 0.32897 0.32943 0.32957 Eigenvalues --- 0.33113 0.33156 0.33255 0.33288 0.33743 Eigenvalues --- 0.34295 0.35731 0.36070 0.36215 0.36747 Eigenvalues --- 0.38125 0.39322 0.51244 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.57720692D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.03224 -0.03224 Iteration 1 RMS(Cart)= 0.00496681 RMS(Int)= 0.00000835 Iteration 2 RMS(Cart)= 0.00001126 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93598 0.00016 0.00015 0.00071 0.00086 2.93684 R2 2.93821 -0.00005 0.00008 -0.00019 -0.00011 2.93810 R3 2.06767 0.00040 -0.00007 0.00098 0.00091 2.06858 R4 2.06761 0.00027 -0.00005 0.00062 0.00057 2.06818 R5 2.92862 0.00081 -0.00002 0.00292 0.00290 2.93152 R6 2.06570 0.00059 -0.00003 0.00158 0.00155 2.06725 R7 2.86405 -0.00029 -0.00019 -0.00109 -0.00129 2.86276 R8 2.93598 0.00016 0.00015 0.00071 0.00086 2.93684 R9 2.92862 0.00081 -0.00002 0.00292 0.00290 2.93152 R10 2.06570 0.00059 -0.00003 0.00158 0.00155 2.06725 R11 2.86405 -0.00029 -0.00019 -0.00109 -0.00129 2.86276 R12 2.06767 0.00040 -0.00007 0.00098 0.00091 2.06858 R13 2.06761 0.00027 -0.00005 0.00062 0.00057 2.06818 R14 2.06590 0.00067 -0.00001 0.00184 0.00183 2.06773 R15 2.93302 0.00082 0.00015 0.00304 0.00319 2.93621 R16 2.70179 -0.00043 -0.00048 -0.00190 -0.00238 2.69941 R17 2.06590 0.00067 -0.00001 0.00184 0.00183 2.06773 R18 2.70179 -0.00043 -0.00048 -0.00190 -0.00238 2.69941 R19 2.53011 0.00053 0.00014 0.00124 0.00138 2.53149 R20 2.05503 -0.00039 0.00004 -0.00092 -0.00088 2.05415 R21 2.05503 -0.00039 0.00004 -0.00092 -0.00088 2.05415 R22 2.67033 -0.00015 -0.00049 -0.00131 -0.00179 2.66854 R23 2.67033 -0.00015 -0.00049 -0.00131 -0.00179 2.66854 R24 2.07026 0.00080 0.00014 0.00253 0.00267 2.07293 R25 2.08071 0.00082 0.00023 0.00277 0.00300 2.08371 A1 1.91043 0.00009 0.00003 0.00035 0.00039 1.91082 A2 1.90178 0.00003 -0.00015 0.00081 0.00066 1.90244 A3 1.90321 -0.00007 0.00015 -0.00105 -0.00090 1.90231 A4 1.94451 -0.00006 -0.00013 0.00034 0.00021 1.94472 A5 1.93729 -0.00005 -0.00006 -0.00146 -0.00152 1.93578 A6 1.86558 0.00006 0.00016 0.00102 0.00118 1.86675 A7 1.89970 0.00020 -0.00002 0.00127 0.00124 1.90094 A8 1.93467 -0.00004 0.00000 -0.00145 -0.00145 1.93322 A9 1.88693 -0.00025 0.00002 -0.00159 -0.00157 1.88536 A10 1.91905 -0.00010 0.00004 -0.00032 -0.00028 1.91877 A11 1.85569 0.00006 -0.00016 0.00017 0.00001 1.85570 A12 1.96510 0.00014 0.00010 0.00200 0.00210 1.96720 A13 1.89970 0.00020 -0.00002 0.00127 0.00124 1.90094 A14 1.93467 -0.00004 0.00000 -0.00145 -0.00145 1.93322 A15 1.88693 -0.00025 0.00002 -0.00159 -0.00157 1.88536 A16 1.91905 -0.00010 0.00004 -0.00032 -0.00028 1.91877 A17 1.85569 0.00006 -0.00016 0.00017 0.00001 1.85570 A18 1.96510 0.00014 0.00010 0.00200 0.00210 1.96720 A19 1.91043 0.00009 0.00003 0.00035 0.00039 1.91082 A20 1.94451 -0.00006 -0.00013 0.00034 0.00021 1.94472 A21 1.93729 -0.00005 -0.00006 -0.00146 -0.00152 1.93578 A22 1.90178 0.00003 -0.00015 0.00081 0.00066 1.90244 A23 1.90321 -0.00007 0.00015 -0.00105 -0.00090 1.90231 A24 1.86558 0.00006 0.00016 0.00102 0.00118 1.86675 A25 1.91083 -0.00011 -0.00006 -0.00092 -0.00098 1.90984 A26 1.91226 -0.00015 0.00004 -0.00050 -0.00046 1.91180 A27 1.98387 0.00069 -0.00011 0.00567 0.00556 1.98944 A28 1.95354 0.00016 -0.00021 -0.00115 -0.00136 1.95218 A29 1.87000 -0.00019 0.00042 -0.00144 -0.00103 1.86897 A30 1.83295 -0.00040 -0.00009 -0.00165 -0.00174 1.83121 A31 1.91226 -0.00015 0.00004 -0.00050 -0.00046 1.91180 A32 1.91083 -0.00011 -0.00006 -0.00092 -0.00098 1.90984 A33 1.98387 0.00069 -0.00011 0.00567 0.00556 1.98944 A34 1.95354 0.00016 -0.00021 -0.00115 -0.00136 1.95218 A35 1.83295 -0.00040 -0.00009 -0.00165 -0.00174 1.83121 A36 1.87000 -0.00019 0.00042 -0.00144 -0.00103 1.86897 A37 1.99627 0.00005 0.00008 0.00036 0.00044 1.99671 A38 2.12139 0.00024 0.00028 0.00223 0.00250 2.12390 A39 2.16540 -0.00029 -0.00035 -0.00257 -0.00293 2.16247 A40 1.99627 0.00005 0.00007 0.00036 0.00044 1.99671 A41 2.12139 0.00024 0.00028 0.00223 0.00250 2.12390 A42 2.16540 -0.00029 -0.00035 -0.00257 -0.00293 2.16247 A43 1.90056 0.00082 -0.00005 0.00373 0.00367 1.90423 A44 1.90056 0.00082 -0.00005 0.00373 0.00367 1.90423 A45 1.89308 -0.00080 0.00016 -0.00286 -0.00270 1.89038 A46 1.90197 0.00032 0.00023 0.00250 0.00273 1.90470 A47 1.92779 0.00015 0.00019 0.00034 0.00053 1.92832 A48 1.90197 0.00032 0.00023 0.00250 0.00273 1.90470 A49 1.92779 0.00015 0.00019 0.00034 0.00053 1.92832 A50 1.91080 -0.00014 -0.00098 -0.00273 -0.00370 1.90710 D1 -1.05198 0.00000 0.00006 0.00036 0.00042 -1.05156 D2 3.11845 0.00002 0.00002 0.00085 0.00087 3.11932 D3 0.95678 0.00004 -0.00013 0.00038 0.00025 0.95703 D4 1.07839 -0.00001 -0.00018 0.00152 0.00134 1.07973 D5 -1.03437 0.00001 -0.00022 0.00201 0.00179 -1.03258 D6 3.08715 0.00003 -0.00036 0.00153 0.00117 3.08831 D7 3.10882 0.00004 0.00001 0.00260 0.00261 3.11143 D8 0.99606 0.00006 -0.00003 0.00309 0.00306 0.99912 D9 -1.16561 0.00008 -0.00017 0.00261 0.00244 -1.16317 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.10455 0.00005 -0.00025 0.00147 0.00122 2.10577 D12 -2.10172 0.00005 -0.00017 0.00200 0.00183 -2.09989 D13 -2.10455 -0.00005 0.00025 -0.00147 -0.00122 -2.10577 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.07691 0.00000 0.00008 0.00054 0.00062 2.07753 D16 2.10172 -0.00005 0.00017 -0.00200 -0.00183 2.09989 D17 -2.07691 0.00000 -0.00008 -0.00054 -0.00062 -2.07753 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -3.08152 -0.00011 -0.00033 -0.00326 -0.00358 -3.08511 D20 1.05311 -0.00015 -0.00005 -0.00090 -0.00095 1.05216 D21 -0.99125 0.00002 0.00009 -0.00201 -0.00192 -0.99317 D22 -0.95922 -0.00010 -0.00031 -0.00444 -0.00475 -0.96397 D23 -3.10777 -0.00013 -0.00004 -0.00208 -0.00212 -3.10988 D24 1.13106 0.00004 0.00011 -0.00320 -0.00309 1.12797 D25 1.17276 0.00005 -0.00026 -0.00211 -0.00237 1.17039 D26 -0.97579 0.00001 0.00002 0.00025 0.00027 -0.97552 D27 -3.02015 0.00018 0.00016 -0.00087 -0.00071 -3.02086 D28 -1.00860 -0.00003 0.00011 -0.00048 -0.00038 -1.00897 D29 2.11667 -0.00006 -0.00007 0.00072 0.00066 2.11732 D30 1.02887 0.00011 0.00001 0.00029 0.00030 1.02917 D31 -2.12906 0.00008 -0.00016 0.00150 0.00133 -2.12772 D32 3.13136 0.00010 0.00002 0.00117 0.00119 3.13255 D33 -0.02656 0.00007 -0.00015 0.00238 0.00223 -0.02434 D34 1.05198 0.00000 -0.00006 -0.00036 -0.00042 1.05156 D35 -1.07839 0.00001 0.00018 -0.00152 -0.00134 -1.07973 D36 -3.10882 -0.00004 -0.00001 -0.00260 -0.00261 -3.11143 D37 -3.11845 -0.00002 -0.00002 -0.00085 -0.00087 -3.11932 D38 1.03437 -0.00001 0.00022 -0.00201 -0.00179 1.03258 D39 -0.99606 -0.00006 0.00003 -0.00309 -0.00306 -0.99912 D40 -0.95678 -0.00004 0.00013 -0.00038 -0.00025 -0.95703 D41 -3.08715 -0.00003 0.00036 -0.00153 -0.00117 -3.08831 D42 1.16561 -0.00008 0.00017 -0.00261 -0.00244 1.16317 D43 -1.05311 0.00015 0.00005 0.00090 0.00095 -1.05217 D44 3.08152 0.00011 0.00033 0.00326 0.00358 3.08511 D45 0.99125 -0.00002 -0.00009 0.00202 0.00192 0.99317 D46 3.10777 0.00013 0.00004 0.00208 0.00212 3.10988 D47 0.95922 0.00010 0.00031 0.00444 0.00475 0.96397 D48 -1.13106 -0.00004 -0.00011 0.00320 0.00309 -1.12797 D49 0.97579 -0.00001 -0.00002 -0.00025 -0.00027 0.97552 D50 -1.17276 -0.00005 0.00026 0.00211 0.00237 -1.17039 D51 3.02015 -0.00018 -0.00016 0.00087 0.00071 3.02086 D52 1.00860 0.00003 -0.00011 0.00048 0.00037 1.00897 D53 -2.11667 0.00006 0.00007 -0.00072 -0.00066 -2.11732 D54 -1.02887 -0.00011 -0.00001 -0.00029 -0.00030 -1.02917 D55 2.12906 -0.00008 0.00016 -0.00150 -0.00133 2.12772 D56 -3.13136 -0.00010 -0.00002 -0.00117 -0.00119 -3.13255 D57 0.02656 -0.00007 0.00015 -0.00238 -0.00223 0.02434 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.12308 -0.00013 -0.00019 -0.00228 -0.00247 2.12062 D60 -2.13703 -0.00051 0.00015 -0.00551 -0.00535 -2.14238 D61 -2.12308 0.00013 0.00019 0.00228 0.00247 -2.12061 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.02308 -0.00037 0.00034 -0.00323 -0.00289 2.02019 D64 2.13703 0.00051 -0.00015 0.00551 0.00535 2.14238 D65 -2.02308 0.00037 -0.00034 0.00323 0.00289 -2.02019 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 1.88853 -0.00005 -0.00024 0.00314 0.00290 1.89143 D68 -2.28137 0.00011 -0.00009 0.00451 0.00442 -2.27694 D69 -0.20143 0.00000 -0.00017 0.00167 0.00150 -0.19994 D70 -1.88853 0.00005 0.00024 -0.00314 -0.00290 -1.89143 D71 0.20143 0.00000 0.00017 -0.00167 -0.00149 0.19993 D72 2.28136 -0.00011 0.00009 -0.00451 -0.00442 2.27694 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 -3.12479 0.00003 0.00018 -0.00129 -0.00112 -3.12591 D75 3.12479 -0.00003 -0.00018 0.00130 0.00112 3.12591 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.33694 -0.00016 0.00034 -0.00340 -0.00305 0.33389 D78 2.40534 -0.00005 0.00084 -0.00062 0.00021 2.40556 D79 -1.77809 0.00008 -0.00010 -0.00220 -0.00230 -1.78039 D80 -0.33694 0.00016 -0.00034 0.00340 0.00305 -0.33389 D81 -2.40534 0.00005 -0.00084 0.00062 -0.00021 -2.40556 D82 1.77809 -0.00008 0.00010 0.00220 0.00230 1.78039 Item Value Threshold Converged? Maximum Force 0.000825 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.029799 0.001800 NO RMS Displacement 0.004964 0.001200 NO Predicted change in Energy=-3.061130D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697500 -0.777381 1.437029 2 6 0 0.791830 -1.295689 -0.025061 3 6 0 0.791831 1.295689 -0.025071 4 6 0 0.697501 0.777392 1.437023 5 1 0 -0.210764 -1.177216 1.899016 6 1 0 1.545001 -1.168016 2.008812 7 1 0 -0.210763 1.177232 1.899007 8 1 0 1.545002 1.168031 2.008803 9 6 0 -0.433457 -0.776891 -0.822576 10 1 0 -0.405863 -1.184159 -1.837778 11 6 0 -0.433457 0.776885 -0.822582 12 1 0 -0.405863 1.184145 -1.837787 13 1 0 0.816150 2.389115 -0.048146 14 1 0 0.816149 -2.389116 -0.048128 15 6 0 2.013299 0.669801 -0.666343 16 6 0 2.013299 -0.669807 -0.666337 17 8 0 -1.692546 -1.144685 -0.256946 18 8 0 -1.692545 1.144684 -0.256954 19 6 0 -2.298471 0.000002 0.305779 20 1 0 -3.366939 0.000001 0.057447 21 1 0 -2.179684 0.000005 1.402011 22 1 0 2.818603 -1.276093 -1.073143 23 1 0 2.818604 1.276083 -1.073154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554107 0.000000 3 C 2.538554 2.591379 0.000000 4 C 1.554773 2.538554 1.554107 0.000000 5 H 1.094643 2.172856 3.289767 2.204286 0.000000 6 H 1.094435 2.172604 3.282345 2.197683 1.759218 7 H 2.204286 3.289767 2.172856 1.094643 2.354448 8 H 2.197683 3.282345 2.172604 1.094435 2.931714 9 C 2.526833 1.551294 2.536323 2.966589 2.759877 10 H 3.479546 2.175512 3.296972 3.973590 3.741890 11 C 2.966589 2.536323 1.551294 2.526833 3.357857 12 H 3.973590 3.296972 2.175512 3.479546 4.424680 13 H 3.499503 3.684957 1.093940 2.194871 4.191028 14 H 2.194871 1.093940 3.684957 3.499503 2.512891 15 C 2.872253 2.401329 1.514909 2.483354 3.865100 16 C 2.483354 1.514909 2.401329 2.872252 3.432922 17 O 2.952420 2.499739 3.490175 3.503746 2.616278 18 O 3.503745 3.490174 2.499739 2.952420 3.497872 19 C 3.295436 3.367229 3.367229 3.295436 2.877980 20 H 4.362023 4.356717 4.356717 4.362023 3.839097 21 H 2.980561 3.541928 3.541928 2.980562 2.347235 22 H 3.323967 2.281813 3.438070 3.875153 4.245065 23 H 3.875153 3.438070 2.281813 3.323967 4.901993 6 7 8 9 10 6 H 0.000000 7 H 2.931714 0.000000 8 H 2.336046 1.759218 0.000000 9 C 3.476210 3.357857 3.964055 0.000000 10 H 4.313049 4.424680 4.912724 1.094195 0.000000 11 C 3.964055 2.759877 3.476210 1.553776 2.208410 12 H 4.912724 3.741890 4.313049 2.208410 2.368304 13 H 4.173186 2.512891 2.500663 3.490681 4.179041 14 H 2.500663 4.191028 4.173186 2.181870 2.479533 15 C 3.279227 3.432922 2.761148 2.846742 3.265237 16 C 2.761148 3.865099 3.279226 2.454077 2.736636 17 O 3.951698 3.497873 4.578645 1.428465 2.038661 18 O 4.578644 2.616277 3.951697 2.365942 3.094845 19 C 4.363126 2.877981 4.363126 2.314093 3.095002 20 H 5.412878 3.839097 5.412878 3.159639 3.709728 21 H 3.950412 2.347236 3.950413 2.932859 3.878778 22 H 3.336494 4.901993 4.134512 3.299679 3.315162 23 H 4.134513 4.245064 3.336494 3.854010 4.127303 11 12 13 14 15 11 C 0.000000 12 H 1.094195 0.000000 13 H 2.181870 2.479533 0.000000 14 H 3.490681 4.179042 4.778231 0.000000 15 C 2.454077 2.736636 2.184348 3.342504 0.000000 16 C 2.846743 3.265238 3.342504 2.184348 1.339608 17 O 2.365942 3.094844 4.338767 2.808159 4.146474 18 O 1.428465 2.038661 2.808159 4.338767 3.758509 19 C 2.314093 3.095002 3.941319 3.941318 4.470460 20 H 3.159639 3.709728 4.818429 4.818428 5.469869 21 H 2.932860 3.878778 4.097051 4.097050 4.723115 22 H 3.854010 4.127303 4.300487 2.509841 2.144879 23 H 3.299679 3.315162 2.509841 4.300487 1.087009 16 17 18 19 20 16 C 0.000000 17 O 3.758509 0.000000 18 O 4.146474 2.289370 0.000000 19 C 4.470460 1.412131 1.412131 0.000000 20 H 5.469869 2.052497 2.052497 1.096947 0.000000 21 H 4.723115 2.073586 2.073586 1.102649 1.793719 22 H 1.087009 4.586274 5.184282 5.451082 6.416197 23 H 2.144879 5.184282 4.586274 5.451082 6.416197 21 22 23 21 H 0.000000 22 H 5.721686 0.000000 23 H 5.721686 2.552176 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 -0.706064 0.777386 1.433673 2 6 0 -0.797405 1.295689 -0.028609 3 6 0 -0.797406 -1.295689 -0.028610 4 6 0 -0.706065 -0.777387 1.433672 5 1 0 0.201253 1.177223 1.897514 6 1 0 -1.554732 1.168022 2.003721 7 1 0 0.201253 -1.177225 1.897513 8 1 0 -1.554733 -1.168024 2.003720 9 6 0 0.429509 0.776888 -0.823617 10 1 0 0.403990 1.184153 -1.838874 11 6 0 0.429509 -0.776888 -0.823617 12 1 0 0.403990 -1.184152 -1.838875 13 1 0 -0.821678 -2.389116 -0.051731 14 1 0 -0.821677 2.389116 -0.051729 15 6 0 -2.017561 -0.669803 -0.672379 16 6 0 -2.017561 0.669804 -0.672378 17 8 0 1.687439 1.144685 -0.255416 18 8 0 1.687438 -1.144685 -0.255416 19 6 0 2.292213 0.000000 0.308551 20 1 0 3.361187 0.000000 0.062403 21 1 0 2.171185 0.000000 1.404538 22 1 0 -2.822032 1.276089 -1.080832 23 1 0 -2.822033 -1.276087 -1.080833 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114501 1.1797180 1.0812988 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 676.7338481185 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= 7.29D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ex2exoproductoptfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001479 0.000000 Ang= 0.17 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=164757679. 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) = -500.584876278 A.U. after 9 cycles NFock= 9 Conv=0.40D-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 -0.000082361 0.000176816 -0.000137994 2 6 0.000164057 0.000126566 -0.000054096 3 6 0.000164058 -0.000126592 -0.000054086 4 6 -0.000082383 -0.000176817 -0.000138025 5 1 -0.000134566 -0.000007844 0.000075942 6 1 0.000027626 -0.000071186 0.000017728 7 1 -0.000134564 0.000007847 0.000075948 8 1 0.000027635 0.000071194 0.000017732 9 6 -0.000185145 -0.000349704 0.000039310 10 1 0.000000691 -0.000102611 -0.000048339 11 6 -0.000185167 0.000349726 0.000039314 12 1 0.000000695 0.000102611 -0.000048331 13 1 -0.000027198 0.000069358 0.000037295 14 1 -0.000027192 -0.000069349 0.000037294 15 6 -0.000085027 0.000001729 0.000006357 16 6 -0.000085062 -0.000001730 0.000006327 17 8 0.000284413 -0.000251029 -0.000115367 18 8 0.000284404 0.000250999 -0.000115388 19 6 -0.000060396 0.000000020 0.000571468 20 1 0.000110231 0.000000002 -0.000268540 21 1 0.000144549 -0.000000004 0.000009700 22 1 -0.000059647 0.000053583 0.000022875 23 1 -0.000059650 -0.000053587 0.000022875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000571468 RMS 0.000142458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000321450 RMS 0.000090122 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= -2.51D-05 DEPred=-3.06D-05 R= 8.19D-01 TightC=F SS= 1.41D+00 RLast= 2.59D-02 DXNew= 8.4853D-01 7.7651D-02 Trust test= 8.19D-01 RLast= 2.59D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01122 0.01292 0.01609 Eigenvalues --- 0.01828 0.01999 0.02942 0.03131 0.03611 Eigenvalues --- 0.04185 0.04414 0.04519 0.04918 0.04931 Eigenvalues --- 0.05187 0.05198 0.05724 0.06549 0.06882 Eigenvalues --- 0.07435 0.07643 0.07762 0.07817 0.08094 Eigenvalues --- 0.08169 0.08869 0.09532 0.10259 0.10289 Eigenvalues --- 0.11816 0.11993 0.12222 0.14562 0.15988 Eigenvalues --- 0.16332 0.19027 0.21112 0.23962 0.24200 Eigenvalues --- 0.25481 0.25797 0.27744 0.27800 0.28288 Eigenvalues --- 0.30255 0.32508 0.32897 0.32952 0.32957 Eigenvalues --- 0.33055 0.33148 0.33156 0.33288 0.33472 Eigenvalues --- 0.33866 0.35264 0.36064 0.36215 0.36235 Eigenvalues --- 0.38235 0.39327 0.51064 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.87103499D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84025 0.17353 -0.01378 Iteration 1 RMS(Cart)= 0.00201190 RMS(Int)= 0.00000130 Iteration 2 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93684 -0.00003 -0.00007 -0.00002 -0.00009 2.93674 R2 2.93810 -0.00010 0.00005 -0.00035 -0.00030 2.93780 R3 2.06858 0.00015 -0.00018 0.00061 0.00043 2.06901 R4 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R5 2.93152 -0.00022 -0.00047 0.00020 -0.00027 2.93125 R6 2.06725 0.00007 -0.00026 0.00051 0.00025 2.06750 R7 2.86276 -0.00010 0.00012 -0.00055 -0.00043 2.86234 R8 2.93684 -0.00003 -0.00007 -0.00002 -0.00009 2.93674 R9 2.93152 -0.00022 -0.00047 0.00020 -0.00027 2.93125 R10 2.06725 0.00007 -0.00026 0.00051 0.00025 2.06750 R11 2.86276 -0.00010 0.00012 -0.00055 -0.00043 2.86234 R12 2.06858 0.00015 -0.00018 0.00061 0.00043 2.06901 R13 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R14 2.06773 0.00008 -0.00030 0.00060 0.00030 2.06803 R15 2.93621 0.00032 -0.00044 0.00214 0.00170 2.93791 R16 2.69941 -0.00032 0.00018 -0.00080 -0.00063 2.69878 R17 2.06773 0.00008 -0.00030 0.00060 0.00030 2.06803 R18 2.69941 -0.00032 0.00018 -0.00080 -0.00063 2.69878 R19 2.53149 0.00003 -0.00016 -0.00001 -0.00017 2.53133 R20 2.05415 -0.00008 0.00016 -0.00040 -0.00024 2.05391 R21 2.05415 -0.00008 0.00016 -0.00040 -0.00024 2.05391 R22 2.66854 0.00023 0.00008 0.00035 0.00042 2.66896 R23 2.66854 0.00023 0.00008 0.00035 0.00042 2.66896 R24 2.07293 -0.00005 -0.00037 0.00037 0.00000 2.07293 R25 2.08371 0.00002 -0.00038 0.00055 0.00017 2.08388 A1 1.91082 0.00003 -0.00005 0.00013 0.00008 1.91090 A2 1.90244 0.00002 -0.00017 0.00035 0.00018 1.90262 A3 1.90231 -0.00004 0.00021 -0.00050 -0.00029 1.90201 A4 1.94472 -0.00001 -0.00009 -0.00026 -0.00035 1.94437 A5 1.93578 -0.00001 0.00022 0.00018 0.00040 1.93617 A6 1.86675 0.00000 -0.00012 0.00009 -0.00003 1.86672 A7 1.90094 -0.00012 -0.00021 -0.00093 -0.00114 1.89980 A8 1.93322 0.00000 0.00023 -0.00061 -0.00037 1.93284 A9 1.88536 0.00005 0.00026 0.00043 0.00069 1.88605 A10 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A11 1.85570 0.00003 -0.00007 0.00051 0.00044 1.85614 A12 1.96720 0.00003 -0.00029 0.00075 0.00046 1.96766 A13 1.90094 -0.00012 -0.00021 -0.00093 -0.00114 1.89980 A14 1.93322 0.00000 0.00023 -0.00061 -0.00037 1.93284 A15 1.88536 0.00005 0.00026 0.00043 0.00069 1.88605 A16 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A17 1.85570 0.00003 -0.00007 0.00051 0.00044 1.85614 A18 1.96720 0.00003 -0.00029 0.00075 0.00046 1.96766 A19 1.91082 0.00003 -0.00005 0.00013 0.00008 1.91090 A20 1.94472 -0.00001 -0.00009 -0.00026 -0.00035 1.94437 A21 1.93578 -0.00001 0.00022 0.00018 0.00040 1.93617 A22 1.90244 0.00002 -0.00017 0.00035 0.00018 1.90262 A23 1.90231 -0.00004 0.00021 -0.00050 -0.00029 1.90201 A24 1.86675 0.00000 -0.00012 0.00009 -0.00003 1.86672 A25 1.90984 0.00007 0.00013 0.00029 0.00042 1.91026 A26 1.91180 -0.00002 0.00009 -0.00035 -0.00026 1.91154 A27 1.98944 -0.00019 -0.00093 -0.00039 -0.00133 1.98811 A28 1.95218 0.00000 0.00013 0.00082 0.00094 1.95312 A29 1.86897 0.00005 0.00034 0.00003 0.00038 1.86935 A30 1.83121 0.00009 0.00024 -0.00038 -0.00014 1.83107 A31 1.91180 -0.00002 0.00009 -0.00035 -0.00026 1.91154 A32 1.90984 0.00007 0.00013 0.00029 0.00042 1.91026 A33 1.98944 -0.00019 -0.00093 -0.00039 -0.00133 1.98811 A34 1.95218 0.00000 0.00013 0.00082 0.00094 1.95312 A35 1.83121 0.00009 0.00024 -0.00038 -0.00014 1.83107 A36 1.86897 0.00005 0.00034 0.00003 0.00038 1.86935 A37 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A38 2.12390 0.00000 -0.00028 0.00041 0.00013 2.12402 A39 2.16247 -0.00002 0.00032 -0.00056 -0.00024 2.16223 A40 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A41 2.12390 0.00000 -0.00028 0.00041 0.00013 2.12402 A42 2.16247 -0.00002 0.00032 -0.00056 -0.00024 2.16223 A43 1.90423 -0.00019 -0.00061 0.00042 -0.00019 1.90404 A44 1.90423 -0.00019 -0.00061 0.00042 -0.00019 1.90404 A45 1.89038 0.00017 0.00050 -0.00051 -0.00001 1.89037 A46 1.90470 -0.00016 -0.00034 -0.00082 -0.00116 1.90354 A47 1.92832 -0.00003 0.00000 0.00031 0.00031 1.92863 A48 1.90470 -0.00016 -0.00034 -0.00082 -0.00116 1.90354 A49 1.92832 -0.00003 0.00000 0.00031 0.00031 1.92863 A50 1.90710 0.00022 0.00017 0.00147 0.00165 1.90875 D1 -1.05156 -0.00008 -0.00004 -0.00091 -0.00095 -1.05251 D2 3.11932 0.00000 -0.00013 0.00028 0.00014 3.11946 D3 0.95703 -0.00008 -0.00009 -0.00057 -0.00066 0.95637 D4 1.07973 -0.00006 -0.00029 -0.00092 -0.00121 1.07852 D5 -1.03258 0.00002 -0.00038 0.00026 -0.00012 -1.03270 D6 3.08831 -0.00006 -0.00034 -0.00058 -0.00092 3.08739 D7 3.11143 -0.00006 -0.00041 -0.00090 -0.00131 3.11013 D8 0.99912 0.00001 -0.00050 0.00029 -0.00021 0.99891 D9 -1.16317 -0.00006 -0.00046 -0.00055 -0.00102 -1.16419 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.10577 0.00004 -0.00030 0.00036 0.00006 2.10583 D12 -2.09989 0.00003 -0.00037 0.00042 0.00006 -2.09983 D13 -2.10577 -0.00004 0.00030 -0.00036 -0.00006 -2.10583 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.07753 -0.00001 -0.00006 0.00006 0.00000 2.07753 D16 2.09989 -0.00003 0.00037 -0.00042 -0.00006 2.09983 D17 -2.07753 0.00001 0.00006 -0.00006 0.00000 -2.07753 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -3.08511 0.00008 0.00043 0.00159 0.00202 -3.08309 D20 1.05216 0.00005 0.00013 0.00061 0.00074 1.05290 D21 -0.99317 0.00007 0.00035 0.00157 0.00192 -0.99125 D22 -0.96397 0.00000 0.00063 0.00015 0.00077 -0.96320 D23 -3.10988 -0.00003 0.00032 -0.00083 -0.00051 -3.11039 D24 1.12797 -0.00001 0.00054 0.00013 0.00067 1.12864 D25 1.17039 0.00006 0.00027 0.00128 0.00155 1.17194 D26 -0.97552 0.00003 -0.00004 0.00030 0.00027 -0.97526 D27 -3.02086 0.00005 0.00018 0.00126 0.00145 -3.01941 D28 -1.00897 0.00009 0.00011 0.00059 0.00070 -1.00827 D29 2.11732 0.00006 -0.00013 0.00107 0.00094 2.11826 D30 1.02917 -0.00001 -0.00004 -0.00002 -0.00006 1.02911 D31 -2.12772 -0.00003 -0.00028 0.00046 0.00018 -2.12754 D32 3.13255 0.00003 -0.00018 0.00056 0.00038 3.13293 D33 -0.02434 0.00001 -0.00042 0.00104 0.00062 -0.02371 D34 1.05156 0.00008 0.00004 0.00091 0.00095 1.05251 D35 -1.07973 0.00006 0.00029 0.00092 0.00121 -1.07852 D36 -3.11143 0.00006 0.00041 0.00090 0.00131 -3.11013 D37 -3.11932 0.00000 0.00013 -0.00028 -0.00014 -3.11946 D38 1.03258 -0.00002 0.00038 -0.00026 0.00012 1.03270 D39 -0.99912 -0.00001 0.00050 -0.00029 0.00021 -0.99891 D40 -0.95703 0.00008 0.00009 0.00057 0.00066 -0.95637 D41 -3.08831 0.00006 0.00034 0.00058 0.00092 -3.08739 D42 1.16317 0.00006 0.00046 0.00055 0.00102 1.16419 D43 -1.05217 -0.00005 -0.00013 -0.00061 -0.00074 -1.05290 D44 3.08511 -0.00008 -0.00043 -0.00159 -0.00202 3.08309 D45 0.99317 -0.00007 -0.00035 -0.00157 -0.00192 0.99125 D46 3.10988 0.00003 -0.00032 0.00083 0.00051 3.11039 D47 0.96397 0.00000 -0.00063 -0.00015 -0.00077 0.96320 D48 -1.12797 0.00001 -0.00054 -0.00013 -0.00067 -1.12864 D49 0.97552 -0.00003 0.00004 -0.00030 -0.00027 0.97525 D50 -1.17039 -0.00006 -0.00027 -0.00128 -0.00155 -1.17194 D51 3.02086 -0.00005 -0.00018 -0.00126 -0.00145 3.01941 D52 1.00897 -0.00009 -0.00011 -0.00059 -0.00070 1.00827 D53 -2.11732 -0.00006 0.00013 -0.00107 -0.00094 -2.11826 D54 -1.02917 0.00001 0.00004 0.00002 0.00006 -1.02911 D55 2.12772 0.00003 0.00028 -0.00046 -0.00018 2.12754 D56 -3.13255 -0.00003 0.00018 -0.00056 -0.00038 -3.13293 D57 0.02434 -0.00001 0.00042 -0.00104 -0.00062 0.02371 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.12062 0.00007 0.00031 0.00066 0.00098 2.12159 D60 -2.14238 0.00018 0.00092 0.00088 0.00180 -2.14058 D61 -2.12061 -0.00007 -0.00031 -0.00066 -0.00098 -2.12159 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.02019 0.00011 0.00061 0.00022 0.00083 2.02102 D64 2.14238 -0.00018 -0.00092 -0.00088 -0.00180 2.14058 D65 -2.02019 -0.00011 -0.00061 -0.00022 -0.00083 -2.02102 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 1.89143 -0.00009 -0.00057 -0.00159 -0.00216 1.88927 D68 -2.27694 -0.00009 -0.00074 -0.00146 -0.00220 -2.27914 D69 -0.19994 -0.00002 -0.00031 -0.00069 -0.00100 -0.20094 D70 -1.89143 0.00009 0.00056 0.00159 0.00216 -1.88927 D71 0.19993 0.00002 0.00031 0.00069 0.00101 0.20094 D72 2.27694 0.00009 0.00074 0.00146 0.00220 2.27914 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 -3.12591 0.00003 0.00025 -0.00050 -0.00025 -3.12616 D75 3.12591 -0.00003 -0.00025 0.00050 0.00025 3.12616 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.33389 0.00007 0.00063 0.00110 0.00173 0.33562 D78 2.40556 -0.00012 0.00032 -0.00065 -0.00033 2.40523 D79 -1.78039 0.00003 0.00032 0.00084 0.00117 -1.77923 D80 -0.33389 -0.00007 -0.00063 -0.00110 -0.00173 -0.33562 D81 -2.40556 0.00012 -0.00032 0.00065 0.00032 -2.40523 D82 1.78039 -0.00003 -0.00032 -0.00084 -0.00117 1.77923 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.011723 0.001800 NO RMS Displacement 0.002013 0.001200 NO Predicted change in Energy=-3.886545D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695192 -0.777302 1.435968 2 6 0 0.792032 -1.295717 -0.025867 3 6 0 0.792033 1.295716 -0.025877 4 6 0 0.695193 0.777313 1.435962 5 1 0 -0.214152 -1.176864 1.896605 6 1 0 1.541681 -1.168373 2.009120 7 1 0 -0.214151 1.176879 1.896596 8 1 0 1.541682 1.168388 2.009111 9 6 0 -0.433076 -0.777341 -0.823654 10 1 0 -0.406254 -1.185626 -1.838640 11 6 0 -0.433076 0.777335 -0.823660 12 1 0 -0.406254 1.185613 -1.838649 13 1 0 0.816219 2.389288 -0.048422 14 1 0 0.816217 -2.389289 -0.048403 15 6 0 2.013687 0.669757 -0.666189 16 6 0 2.013687 -0.669763 -0.666184 17 8 0 -1.691022 -1.144862 -0.256143 18 8 0 -1.691021 1.144861 -0.256152 19 6 0 -2.295201 0.000002 0.308660 20 1 0 -3.363923 0.000001 0.061415 21 1 0 -2.173480 0.000006 1.404663 22 1 0 2.819202 -1.275760 -1.072663 23 1 0 2.819203 1.275750 -1.072673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554057 0.000000 3 C 2.538459 2.591433 0.000000 4 C 1.554614 2.538458 1.554057 0.000000 5 H 1.094872 2.173116 3.289681 2.204066 0.000000 6 H 1.094525 2.172409 3.282518 2.197896 1.759455 7 H 2.204066 3.289681 2.173116 1.094872 2.353744 8 H 2.197896 3.282518 2.172409 1.094525 2.931863 9 C 2.525644 1.551151 2.536712 2.965771 2.758144 10 H 3.478932 2.175812 3.298343 3.973579 3.740193 11 C 2.965771 2.536712 1.551151 2.525644 3.356585 12 H 3.973579 3.298343 2.175812 3.478932 4.423836 13 H 3.499336 3.685153 1.094072 2.194654 4.190732 14 H 2.194654 1.094072 3.685153 3.499336 2.512905 15 C 2.872538 2.401154 1.514682 2.483754 3.865384 16 C 2.483754 1.514682 2.401154 2.872538 3.433410 17 O 2.948280 2.498268 3.489270 3.500285 2.610842 18 O 3.500284 3.489270 2.498268 2.948280 3.493696 19 C 3.288992 3.364789 3.364789 3.288993 2.870078 20 H 4.355457 4.354132 4.354132 4.355457 3.830665 21 H 2.972283 3.538302 3.538302 2.972284 2.337948 22 H 3.324621 2.281578 3.437683 3.875528 4.245889 23 H 3.875529 3.437683 2.281578 3.324621 4.902364 6 7 8 9 10 6 H 0.000000 7 H 2.931863 0.000000 8 H 2.336762 1.759455 0.000000 9 C 3.475224 3.356585 3.963595 0.000000 10 H 4.312773 4.423836 4.913352 1.094355 0.000000 11 C 3.963595 2.758144 3.475224 1.554675 2.210005 12 H 4.913352 3.740192 4.312773 2.210005 2.371239 13 H 4.173335 2.512905 2.500067 3.491312 4.180830 14 H 2.500067 4.190732 4.173335 2.181771 2.479554 15 C 3.280060 3.433410 2.762002 2.847023 3.266987 16 C 2.762002 3.865384 3.280060 2.454184 2.738044 17 O 3.947447 3.493697 4.575246 1.428134 2.038771 18 O 4.575245 2.610842 3.947447 2.366293 3.096137 19 C 4.356412 2.870078 4.356412 2.313850 3.095922 20 H 5.405886 3.830665 5.405886 3.158713 3.709949 21 H 3.941180 2.337948 3.941181 2.932349 3.879153 22 H 3.337810 4.902364 4.135607 3.299658 3.316386 23 H 4.135607 4.245889 3.337810 3.854155 4.129002 11 12 13 14 15 11 C 0.000000 12 H 1.094355 0.000000 13 H 2.181771 2.479554 0.000000 14 H 3.491312 4.180830 4.778577 0.000000 15 C 2.454184 2.738044 2.184572 3.342657 0.000000 16 C 2.847023 3.266988 3.342657 2.184572 1.339520 17 O 2.366293 3.096137 4.338158 2.806778 4.145582 18 O 1.428134 2.038771 2.806778 4.338158 3.757488 19 C 2.313850 3.095922 3.939179 3.939178 4.468268 20 H 3.158713 3.709949 4.816050 4.816050 5.467785 21 H 2.932349 3.879153 4.093706 4.093705 4.719043 22 H 3.854155 4.129002 4.300417 2.510180 2.144554 23 H 3.299658 3.316386 2.510180 4.300417 1.086882 16 17 18 19 20 16 C 0.000000 17 O 3.757488 0.000000 18 O 4.145582 2.289722 0.000000 19 C 4.468268 1.412355 1.412355 0.000000 20 H 5.467785 2.051865 2.051865 1.096949 0.000000 21 H 4.719043 2.074070 2.074070 1.102741 1.794845 22 H 1.086882 4.585407 5.183455 5.449104 6.414416 23 H 2.144554 5.183455 4.585407 5.449104 6.414416 21 22 23 21 H 0.000000 22 H 5.717657 0.000000 23 H 5.717657 2.551510 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 -0.701613 0.777307 1.433548 2 6 0 -0.797347 1.295716 -0.028361 3 6 0 -0.797347 -1.295716 -0.028362 4 6 0 -0.701613 -0.777307 1.433548 5 1 0 0.207381 1.176871 1.894873 6 1 0 -1.548536 1.168380 2.006058 7 1 0 0.207381 -1.176872 1.894872 8 1 0 -1.548536 -1.168381 2.006057 9 6 0 0.428365 0.777338 -0.825219 10 1 0 0.402312 1.185620 -1.840227 11 6 0 0.428365 -0.777337 -0.825219 12 1 0 0.402312 -1.185619 -1.840227 13 1 0 -0.821516 -2.389288 -0.050921 14 1 0 -0.821515 2.389288 -0.050920 15 6 0 -2.018516 -0.669760 -0.669601 16 6 0 -2.018516 0.669760 -0.669601 17 8 0 1.685881 1.144861 -0.256757 18 8 0 1.685881 -1.144861 -0.256757 19 6 0 2.289632 0.000000 0.308508 20 1 0 3.358541 0.000000 0.062071 21 1 0 2.167082 0.000000 1.404418 22 1 0 -2.823724 1.275755 -1.076691 23 1 0 -2.823724 -1.275755 -1.076692 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113688 1.1810140 1.0822535 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 676.8673651090 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= 7.27D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ex2exoproductoptfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000605 0.000000 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.584880072 A.U. after 7 cycles NFock= 7 Conv=0.79D-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 0.000000813 0.000060969 0.000023428 2 6 0.000073602 0.000030264 -0.000027651 3 6 0.000073604 -0.000030268 -0.000027642 4 6 0.000000814 -0.000060967 0.000023415 5 1 0.000042869 -0.000008284 -0.000011272 6 1 -0.000009945 -0.000010330 0.000020471 7 1 0.000042871 0.000008286 -0.000011268 8 1 -0.000009947 0.000010332 0.000020472 9 6 -0.000063759 -0.000084642 -0.000028194 10 1 -0.000018717 0.000017298 0.000023549 11 6 -0.000063768 0.000084645 -0.000028184 12 1 -0.000018714 -0.000017295 0.000023551 13 1 -0.000000479 -0.000012886 0.000003574 14 1 -0.000000477 0.000012885 0.000003574 15 6 -0.000070291 0.000050238 0.000039111 16 6 -0.000070299 -0.000050238 0.000039109 17 8 0.000091346 -0.000086477 -0.000062168 18 8 0.000091338 0.000086462 -0.000062181 19 6 -0.000234309 0.000000011 0.000192125 20 1 0.000088611 0.000000003 -0.000031286 21 1 0.000055848 -0.000000003 -0.000114183 22 1 -0.000000505 -0.000008382 -0.000004175 23 1 -0.000000507 0.000008380 -0.000004175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234309 RMS 0.000057634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108130 RMS 0.000024339 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= -3.79D-06 DEPred=-3.89D-06 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 1.04D-02 DXNew= 8.4853D-01 3.1181D-02 Trust test= 9.76D-01 RLast= 1.04D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01119 0.01300 0.01609 Eigenvalues --- 0.01827 0.01994 0.02973 0.03132 0.03612 Eigenvalues --- 0.04183 0.04416 0.04560 0.04931 0.05027 Eigenvalues --- 0.05179 0.05196 0.05803 0.06550 0.06905 Eigenvalues --- 0.07447 0.07645 0.07763 0.07817 0.08170 Eigenvalues --- 0.08773 0.08869 0.09194 0.10259 0.10337 Eigenvalues --- 0.11812 0.11984 0.12222 0.14560 0.15988 Eigenvalues --- 0.16322 0.19027 0.20786 0.23368 0.24197 Eigenvalues --- 0.25460 0.25796 0.27737 0.27801 0.28735 Eigenvalues --- 0.29748 0.32419 0.32897 0.32940 0.32957 Eigenvalues --- 0.33152 0.33156 0.33288 0.33349 0.33843 Eigenvalues --- 0.34710 0.35242 0.36061 0.36215 0.36615 Eigenvalues --- 0.36880 0.39324 0.51054 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.90398072D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00538 -0.00643 -0.00698 0.00803 Iteration 1 RMS(Cart)= 0.00020989 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93674 0.00003 -0.00004 0.00013 0.00009 2.93683 R2 2.93780 -0.00003 -0.00002 -0.00017 -0.00019 2.93760 R3 2.06901 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R4 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R5 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R6 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R7 2.86234 -0.00009 0.00005 -0.00035 -0.00030 2.86204 R8 2.93674 0.00003 -0.00004 0.00013 0.00009 2.93683 R9 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R10 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R11 2.86234 -0.00009 0.00005 -0.00035 -0.00030 2.86204 R12 2.06901 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R13 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R14 2.06803 -0.00003 0.00000 -0.00007 -0.00006 2.06797 R15 2.93791 0.00007 -0.00003 0.00032 0.00029 2.93820 R16 2.69878 -0.00005 0.00012 -0.00029 -0.00017 2.69861 R17 2.06803 -0.00003 0.00000 -0.00007 -0.00006 2.06797 R18 2.69878 -0.00005 0.00012 -0.00029 -0.00017 2.69861 R19 2.53133 0.00002 -0.00004 0.00008 0.00004 2.53137 R20 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05391 R21 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05391 R22 2.66896 0.00009 0.00013 0.00019 0.00031 2.66927 R23 2.66896 0.00009 0.00013 0.00019 0.00031 2.66927 R24 2.07293 -0.00008 -0.00004 -0.00020 -0.00024 2.07269 R25 2.08388 -0.00011 -0.00006 -0.00026 -0.00032 2.08356 A1 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A2 1.90262 -0.00001 0.00004 -0.00011 -0.00008 1.90255 A3 1.90201 0.00001 -0.00004 0.00015 0.00011 1.90212 A4 1.94437 0.00002 0.00003 0.00009 0.00012 1.94449 A5 1.93617 0.00000 0.00002 0.00006 0.00008 1.93625 A6 1.86672 -0.00001 -0.00004 -0.00018 -0.00022 1.86650 A7 1.89980 0.00003 0.00000 0.00021 0.00021 1.90001 A8 1.93284 0.00000 0.00000 -0.00009 -0.00009 1.93275 A9 1.88605 -0.00002 0.00000 -0.00001 -0.00001 1.88603 A10 1.91867 -0.00001 -0.00001 -0.00003 -0.00004 1.91863 A11 1.85614 0.00000 0.00004 -0.00010 -0.00005 1.85608 A12 1.96766 0.00000 -0.00003 0.00003 0.00000 1.96767 A13 1.89980 0.00003 0.00000 0.00021 0.00021 1.90001 A14 1.93284 0.00000 0.00000 -0.00009 -0.00009 1.93275 A15 1.88605 -0.00002 0.00000 -0.00001 -0.00001 1.88603 A16 1.91867 -0.00001 -0.00001 -0.00003 -0.00004 1.91863 A17 1.85614 0.00000 0.00004 -0.00010 -0.00005 1.85608 A18 1.96766 0.00000 -0.00003 0.00003 0.00000 1.96767 A19 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A20 1.94437 0.00002 0.00003 0.00009 0.00012 1.94449 A21 1.93617 0.00000 0.00002 0.00006 0.00008 1.93625 A22 1.90262 -0.00001 0.00004 -0.00011 -0.00008 1.90255 A23 1.90201 0.00001 -0.00004 0.00015 0.00011 1.90212 A24 1.86672 -0.00001 -0.00004 -0.00018 -0.00022 1.86650 A25 1.91026 0.00001 0.00002 0.00012 0.00014 1.91040 A26 1.91154 -0.00002 -0.00001 -0.00010 -0.00011 1.91143 A27 1.98811 0.00000 0.00001 0.00004 0.00005 1.98816 A28 1.95312 0.00000 0.00006 -0.00008 -0.00002 1.95311 A29 1.86935 -0.00002 -0.00010 -0.00003 -0.00013 1.86922 A30 1.83107 0.00002 0.00002 0.00005 0.00007 1.83114 A31 1.91154 -0.00002 -0.00001 -0.00010 -0.00011 1.91143 A32 1.91026 0.00001 0.00002 0.00012 0.00014 1.91040 A33 1.98811 0.00000 0.00001 0.00004 0.00005 1.98816 A34 1.95312 0.00000 0.00006 -0.00008 -0.00002 1.95311 A35 1.83107 0.00002 0.00002 0.00005 0.00007 1.83114 A36 1.86935 -0.00002 -0.00010 -0.00003 -0.00013 1.86922 A37 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A38 2.12402 -0.00001 -0.00007 0.00002 -0.00005 2.12397 A39 2.16223 0.00000 0.00009 -0.00004 0.00005 2.16228 A40 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A41 2.12402 -0.00001 -0.00007 0.00002 -0.00005 2.12397 A42 2.16223 0.00000 0.00009 -0.00004 0.00005 2.16228 A43 1.90404 -0.00001 0.00001 -0.00006 -0.00006 1.90399 A44 1.90404 -0.00001 0.00001 -0.00006 -0.00006 1.90399 A45 1.89037 0.00000 -0.00004 0.00007 0.00003 1.89040 A46 1.90354 0.00000 -0.00007 -0.00006 -0.00012 1.90342 A47 1.92863 -0.00002 -0.00005 -0.00021 -0.00026 1.92837 A48 1.90354 0.00000 -0.00007 -0.00006 -0.00012 1.90342 A49 1.92863 -0.00002 -0.00005 -0.00021 -0.00026 1.92837 A50 1.90875 0.00006 0.00026 0.00047 0.00072 1.90947 D1 -1.05251 -0.00001 -0.00002 0.00000 -0.00002 -1.05252 D2 3.11946 -0.00001 0.00000 -0.00004 -0.00005 3.11941 D3 0.95637 0.00000 0.00003 -0.00001 0.00002 0.95638 D4 1.07852 0.00001 0.00004 0.00004 0.00007 1.07859 D5 -1.03270 0.00000 0.00005 -0.00001 0.00004 -1.03266 D6 3.08739 0.00001 0.00008 0.00002 0.00011 3.08750 D7 3.11013 -0.00001 -0.00001 -0.00016 -0.00018 3.10995 D8 0.99891 -0.00001 0.00000 -0.00021 -0.00021 0.99870 D9 -1.16419 0.00000 0.00003 -0.00018 -0.00014 -1.16433 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.10583 0.00000 0.00006 -0.00009 -0.00003 2.10580 D12 -2.09983 -0.00001 0.00004 -0.00022 -0.00018 -2.10001 D13 -2.10583 0.00000 -0.00006 0.00009 0.00003 -2.10580 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.07753 -0.00001 -0.00002 -0.00013 -0.00015 2.07738 D16 2.09983 0.00001 -0.00004 0.00022 0.00018 2.10001 D17 -2.07753 0.00001 0.00002 0.00013 0.00015 -2.07738 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -3.08309 -0.00001 0.00010 -0.00014 -0.00005 -3.08313 D20 1.05290 -0.00001 0.00002 -0.00006 -0.00004 1.05286 D21 -0.99125 -0.00002 -0.00001 -0.00007 -0.00008 -0.99134 D22 -0.96320 0.00000 0.00009 -0.00013 -0.00005 -0.96325 D23 -3.11039 0.00000 0.00001 -0.00005 -0.00005 -3.11044 D24 1.12864 -0.00001 -0.00002 -0.00007 -0.00009 1.12855 D25 1.17194 -0.00001 0.00007 -0.00018 -0.00010 1.17184 D26 -0.97526 0.00000 0.00000 -0.00010 -0.00010 -0.97535 D27 -3.01941 -0.00001 -0.00003 -0.00011 -0.00014 -3.01955 D28 -1.00827 -0.00001 -0.00002 -0.00001 -0.00003 -1.00830 D29 2.11826 -0.00001 0.00002 0.00006 0.00008 2.11834 D30 1.02911 0.00002 0.00000 0.00018 0.00018 1.02928 D31 -2.12754 0.00002 0.00004 0.00024 0.00028 -2.12726 D32 3.13293 0.00000 0.00000 0.00010 0.00009 3.13303 D33 -0.02371 0.00000 0.00004 0.00016 0.00020 -0.02351 D34 1.05251 0.00001 0.00002 0.00000 0.00002 1.05252 D35 -1.07852 -0.00001 -0.00004 -0.00004 -0.00007 -1.07859 D36 -3.11013 0.00001 0.00001 0.00016 0.00018 -3.10995 D37 -3.11946 0.00001 0.00000 0.00004 0.00005 -3.11941 D38 1.03270 0.00000 -0.00005 0.00001 -0.00004 1.03266 D39 -0.99891 0.00001 0.00000 0.00021 0.00021 -0.99870 D40 -0.95637 0.00000 -0.00003 0.00001 -0.00002 -0.95638 D41 -3.08739 -0.00001 -0.00008 -0.00002 -0.00011 -3.08750 D42 1.16419 0.00000 -0.00003 0.00018 0.00014 1.16433 D43 -1.05290 0.00001 -0.00002 0.00006 0.00004 -1.05286 D44 3.08309 0.00001 -0.00010 0.00014 0.00005 3.08313 D45 0.99125 0.00002 0.00001 0.00007 0.00008 0.99133 D46 3.11039 0.00000 -0.00001 0.00005 0.00005 3.11044 D47 0.96320 0.00000 -0.00009 0.00013 0.00005 0.96325 D48 -1.12864 0.00001 0.00002 0.00007 0.00009 -1.12855 D49 0.97525 0.00000 0.00000 0.00010 0.00010 0.97535 D50 -1.17194 0.00001 -0.00007 0.00018 0.00010 -1.17184 D51 3.01941 0.00001 0.00003 0.00011 0.00014 3.01955 D52 1.00827 0.00001 0.00002 0.00001 0.00003 1.00830 D53 -2.11826 0.00001 -0.00002 -0.00006 -0.00008 -2.11834 D54 -1.02911 -0.00002 0.00000 -0.00018 -0.00018 -1.02928 D55 2.12754 -0.00002 -0.00004 -0.00024 -0.00028 2.12726 D56 -3.13293 0.00000 0.00000 -0.00010 -0.00009 -3.13303 D57 0.02371 0.00000 -0.00004 -0.00016 -0.00020 0.02351 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.12159 0.00000 0.00005 0.00003 0.00009 2.12168 D60 -2.14058 0.00000 -0.00002 -0.00002 -0.00004 -2.14062 D61 -2.12159 0.00000 -0.00005 -0.00003 -0.00009 -2.12168 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.02102 -0.00001 -0.00008 -0.00005 -0.00013 2.02089 D64 2.14058 0.00000 0.00002 0.00002 0.00004 2.14062 D65 -2.02102 0.00001 0.00008 0.00005 0.00013 -2.02089 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 1.88927 0.00000 0.00004 -0.00002 0.00003 1.88930 D68 -2.27914 0.00000 0.00001 0.00013 0.00014 -2.27901 D69 -0.20094 0.00001 0.00004 0.00005 0.00009 -0.20085 D70 -1.88927 0.00000 -0.00004 0.00002 -0.00003 -1.88930 D71 0.20094 -0.00001 -0.00004 -0.00005 -0.00009 0.20085 D72 2.27914 0.00000 -0.00001 -0.00013 -0.00014 2.27900 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 -3.12616 0.00000 -0.00004 -0.00006 -0.00011 -3.12627 D75 3.12616 0.00000 0.00004 0.00006 0.00011 3.12627 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.33562 -0.00001 -0.00007 -0.00008 -0.00015 0.33547 D78 2.40523 -0.00002 -0.00021 -0.00014 -0.00035 2.40488 D79 -1.77923 0.00003 0.00003 0.00027 0.00031 -1.77892 D80 -0.33562 0.00001 0.00007 0.00008 0.00015 -0.33547 D81 -2.40523 0.00002 0.00021 0.00014 0.00035 -2.40488 D82 1.77923 -0.00003 -0.00003 -0.00027 -0.00031 1.77892 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001201 0.001800 YES RMS Displacement 0.000210 0.001200 YES Predicted change in Energy=-2.131574D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5541 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5546 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0949 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0945 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5512 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0941 -DE/DX = 0.0 ! ! R7 R(2,16) 1.5147 -DE/DX = -0.0001 ! ! R8 R(3,4) 1.5541 -DE/DX = 0.0 ! ! R9 R(3,11) 1.5512 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0941 -DE/DX = 0.0 ! ! R11 R(3,15) 1.5147 -DE/DX = -0.0001 ! ! R12 R(4,7) 1.0949 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0945 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0944 -DE/DX = 0.0 ! ! R15 R(9,11) 1.5547 -DE/DX = 0.0001 ! ! R16 R(9,17) 1.4281 -DE/DX = -0.0001 ! ! R17 R(11,12) 1.0944 -DE/DX = 0.0 ! ! R18 R(11,18) 1.4281 -DE/DX = -0.0001 ! ! R19 R(15,16) 1.3395 -DE/DX = 0.0 ! ! R20 R(15,23) 1.0869 -DE/DX = 0.0 ! ! R21 R(16,22) 1.0869 -DE/DX = 0.0 ! ! R22 R(17,19) 1.4124 -DE/DX = 0.0001 ! ! R23 R(18,19) 1.4124 -DE/DX = 0.0001 ! ! R24 R(19,20) 1.0969 -DE/DX = -0.0001 ! ! R25 R(19,21) 1.1027 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 109.4865 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.0123 -DE/DX = 0.0 ! ! A3 A(2,1,6) 108.9774 -DE/DX = 0.0 ! ! A4 A(4,1,5) 111.404 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.9345 -DE/DX = 0.0 ! ! A6 A(5,1,6) 106.9554 -DE/DX = 0.0 ! ! A7 A(1,2,9) 108.8505 -DE/DX = 0.0 ! ! A8 A(1,2,14) 110.7438 -DE/DX = 0.0 ! ! A9 A(1,2,16) 108.0625 -DE/DX = 0.0 ! ! A10 A(9,2,14) 109.9317 -DE/DX = 0.0 ! ! A11 A(9,2,16) 106.3487 -DE/DX = 0.0 ! ! A12 A(14,2,16) 112.7389 -DE/DX = 0.0 ! ! A13 A(4,3,11) 108.8505 -DE/DX = 0.0 ! ! A14 A(4,3,13) 110.7438 -DE/DX = 0.0 ! ! A15 A(4,3,15) 108.0625 -DE/DX = 0.0 ! ! A16 A(11,3,13) 109.9317 -DE/DX = 0.0 ! ! A17 A(11,3,15) 106.3487 -DE/DX = 0.0 ! ! A18 A(13,3,15) 112.7389 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.4865 -DE/DX = 0.0 ! ! A20 A(1,4,7) 111.404 -DE/DX = 0.0 ! ! A21 A(1,4,8) 110.9345 -DE/DX = 0.0 ! ! A22 A(3,4,7) 109.0123 -DE/DX = 0.0 ! ! A23 A(3,4,8) 108.9774 -DE/DX = 0.0 ! ! A24 A(7,4,8) 106.9554 -DE/DX = 0.0 ! ! A25 A(2,9,10) 109.4498 -DE/DX = 0.0 ! ! A26 A(2,9,11) 109.5233 -DE/DX = 0.0 ! ! A27 A(2,9,17) 113.9103 -DE/DX = 0.0 ! ! A28 A(10,9,11) 111.9057 -DE/DX = 0.0 ! ! A29 A(10,9,17) 107.1058 -DE/DX = 0.0 ! ! A30 A(11,9,17) 104.9126 -DE/DX = 0.0 ! ! A31 A(3,11,9) 109.5233 -DE/DX = 0.0 ! ! A32 A(3,11,12) 109.4498 -DE/DX = 0.0 ! ! A33 A(3,11,18) 113.9103 -DE/DX = 0.0 ! ! A34 A(9,11,12) 111.9057 -DE/DX = 0.0 ! ! A35 A(9,11,18) 104.9126 -DE/DX = 0.0 ! ! A36 A(12,11,18) 107.1058 -DE/DX = 0.0 ! ! A37 A(3,15,16) 114.4097 -DE/DX = 0.0 ! ! A38 A(3,15,23) 121.6974 -DE/DX = 0.0 ! ! A39 A(16,15,23) 123.8868 -DE/DX = 0.0 ! ! A40 A(2,16,15) 114.4097 -DE/DX = 0.0 ! ! A41 A(2,16,22) 121.6974 -DE/DX = 0.0 ! ! A42 A(15,16,22) 123.8868 -DE/DX = 0.0 ! ! A43 A(9,17,19) 109.0935 -DE/DX = 0.0 ! ! A44 A(11,18,19) 109.0935 -DE/DX = 0.0 ! ! A45 A(17,19,18) 108.31 -DE/DX = 0.0 ! ! A46 A(17,19,20) 109.0648 -DE/DX = 0.0 ! ! A47 A(17,19,21) 110.5022 -DE/DX = 0.0 ! ! A48 A(18,19,20) 109.0648 -DE/DX = 0.0 ! ! A49 A(18,19,21) 110.5022 -DE/DX = 0.0 ! ! A50 A(20,19,21) 109.3632 -DE/DX = 0.0001 ! ! D1 D(4,1,2,9) -60.3041 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 178.7319 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 54.7957 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 61.7945 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -59.1694 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) 176.8944 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) 178.1972 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 57.2332 -DE/DX = 0.0 ! ! D9 D(6,1,2,16) -66.703 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 120.655 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -120.3115 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -120.655 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) 0.0 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 119.0335 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 120.3115 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -119.0335 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.0 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -176.6479 -DE/DX = 0.0 ! ! D20 D(1,2,9,11) 60.327 -DE/DX = 0.0 ! ! D21 D(1,2,9,17) -56.7945 -DE/DX = 0.0 ! ! D22 D(14,2,9,10) -55.1872 -DE/DX = 0.0 ! ! D23 D(14,2,9,11) -178.2123 -DE/DX = 0.0 ! ! D24 D(14,2,9,17) 64.6662 -DE/DX = 0.0 ! ! D25 D(16,2,9,10) 67.1471 -DE/DX = 0.0 ! ! D26 D(16,2,9,11) -55.878 -DE/DX = 0.0 ! ! D27 D(16,2,9,17) -172.9994 -DE/DX = 0.0 ! ! D28 D(1,2,16,15) -57.7697 -DE/DX = 0.0 ! ! D29 D(1,2,16,22) 121.3676 -DE/DX = 0.0 ! ! D30 D(9,2,16,15) 58.9634 -DE/DX = 0.0 ! ! D31 D(9,2,16,22) -121.8992 -DE/DX = 0.0 ! ! D32 D(14,2,16,15) 179.5039 -DE/DX = 0.0 ! ! D33 D(14,2,16,22) -1.3588 -DE/DX = 0.0 ! ! D34 D(11,3,4,1) 60.3041 -DE/DX = 0.0 ! ! D35 D(11,3,4,7) -61.7945 -DE/DX = 0.0 ! ! D36 D(11,3,4,8) -178.1972 -DE/DX = 0.0 ! ! D37 D(13,3,4,1) -178.7319 -DE/DX = 0.0 ! ! D38 D(13,3,4,7) 59.1694 -DE/DX = 0.0 ! ! D39 D(13,3,4,8) -57.2332 -DE/DX = 0.0 ! ! D40 D(15,3,4,1) -54.7957 -DE/DX = 0.0 ! ! D41 D(15,3,4,7) -176.8944 -DE/DX = 0.0 ! ! D42 D(15,3,4,8) 66.703 -DE/DX = 0.0 ! ! D43 D(4,3,11,9) -60.327 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 176.6479 -DE/DX = 0.0 ! ! D45 D(4,3,11,18) 56.7944 -DE/DX = 0.0 ! ! D46 D(13,3,11,9) 178.2123 -DE/DX = 0.0 ! ! D47 D(13,3,11,12) 55.1872 -DE/DX = 0.0 ! ! D48 D(13,3,11,18) -64.6663 -DE/DX = 0.0 ! ! D49 D(15,3,11,9) 55.878 -DE/DX = 0.0 ! ! D50 D(15,3,11,12) -67.1471 -DE/DX = 0.0 ! ! D51 D(15,3,11,18) 172.9994 -DE/DX = 0.0 ! ! D52 D(4,3,15,16) 57.7697 -DE/DX = 0.0 ! ! D53 D(4,3,15,23) -121.3676 -DE/DX = 0.0 ! ! D54 D(11,3,15,16) -58.9634 -DE/DX = 0.0 ! ! D55 D(11,3,15,23) 121.8992 -DE/DX = 0.0 ! ! D56 D(13,3,15,16) -179.5039 -DE/DX = 0.0 ! ! D57 D(13,3,15,23) 1.3588 -DE/DX = 0.0 ! ! D58 D(2,9,11,3) 0.0 -DE/DX = 0.0 ! ! D59 D(2,9,11,12) 121.5582 -DE/DX = 0.0 ! ! D60 D(2,9,11,18) -122.646 -DE/DX = 0.0 ! ! D61 D(10,9,11,3) -121.5582 -DE/DX = 0.0 ! ! D62 D(10,9,11,12) 0.0 -DE/DX = 0.0 ! ! D63 D(10,9,11,18) 115.7958 -DE/DX = 0.0 ! ! D64 D(17,9,11,3) 122.646 -DE/DX = 0.0 ! ! D65 D(17,9,11,12) -115.7958 -DE/DX = 0.0 ! ! D66 D(17,9,11,18) 0.0 -DE/DX = 0.0 ! ! D67 D(2,9,17,19) 108.2474 -DE/DX = 0.0 ! ! D68 D(10,9,17,19) -130.5852 -DE/DX = 0.0 ! ! D69 D(11,9,17,19) -11.513 -DE/DX = 0.0 ! ! D70 D(3,11,18,19) -108.2474 -DE/DX = 0.0 ! ! D71 D(9,11,18,19) 11.513 -DE/DX = 0.0 ! ! D72 D(12,11,18,19) 130.5852 -DE/DX = 0.0 ! ! D73 D(3,15,16,2) 0.0 -DE/DX = 0.0 ! ! D74 D(3,15,16,22) -179.1158 -DE/DX = 0.0 ! ! D75 D(23,15,16,2) 179.1158 -DE/DX = 0.0 ! ! D76 D(23,15,16,22) 0.0 -DE/DX = 0.0 ! ! D77 D(9,17,19,18) 19.2296 -DE/DX = 0.0 ! ! D78 D(9,17,19,20) 137.8096 -DE/DX = 0.0 ! ! D79 D(9,17,19,21) -101.9422 -DE/DX = 0.0 ! ! D80 D(11,18,19,17) -19.2296 -DE/DX = 0.0 ! ! D81 D(11,18,19,20) -137.8096 -DE/DX = 0.0 ! ! D82 D(11,18,19,21) 101.9422 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695192 -0.777302 1.435968 2 6 0 0.792032 -1.295717 -0.025867 3 6 0 0.792033 1.295716 -0.025877 4 6 0 0.695193 0.777313 1.435962 5 1 0 -0.214152 -1.176864 1.896605 6 1 0 1.541681 -1.168373 2.009120 7 1 0 -0.214151 1.176879 1.896596 8 1 0 1.541682 1.168388 2.009111 9 6 0 -0.433076 -0.777341 -0.823654 10 1 0 -0.406254 -1.185626 -1.838640 11 6 0 -0.433076 0.777335 -0.823660 12 1 0 -0.406254 1.185613 -1.838649 13 1 0 0.816219 2.389288 -0.048422 14 1 0 0.816217 -2.389289 -0.048403 15 6 0 2.013687 0.669757 -0.666189 16 6 0 2.013687 -0.669763 -0.666184 17 8 0 -1.691022 -1.144862 -0.256143 18 8 0 -1.691021 1.144861 -0.256152 19 6 0 -2.295201 0.000002 0.308660 20 1 0 -3.363923 0.000001 0.061415 21 1 0 -2.173480 0.000006 1.404663 22 1 0 2.819202 -1.275760 -1.072663 23 1 0 2.819203 1.275750 -1.072673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554057 0.000000 3 C 2.538459 2.591433 0.000000 4 C 1.554614 2.538458 1.554057 0.000000 5 H 1.094872 2.173116 3.289681 2.204066 0.000000 6 H 1.094525 2.172409 3.282518 2.197896 1.759455 7 H 2.204066 3.289681 2.173116 1.094872 2.353744 8 H 2.197896 3.282518 2.172409 1.094525 2.931863 9 C 2.525644 1.551151 2.536712 2.965771 2.758144 10 H 3.478932 2.175812 3.298343 3.973579 3.740193 11 C 2.965771 2.536712 1.551151 2.525644 3.356585 12 H 3.973579 3.298343 2.175812 3.478932 4.423836 13 H 3.499336 3.685153 1.094072 2.194654 4.190732 14 H 2.194654 1.094072 3.685153 3.499336 2.512905 15 C 2.872538 2.401154 1.514682 2.483754 3.865384 16 C 2.483754 1.514682 2.401154 2.872538 3.433410 17 O 2.948280 2.498268 3.489270 3.500285 2.610842 18 O 3.500284 3.489270 2.498268 2.948280 3.493696 19 C 3.288992 3.364789 3.364789 3.288993 2.870078 20 H 4.355457 4.354132 4.354132 4.355457 3.830665 21 H 2.972283 3.538302 3.538302 2.972284 2.337948 22 H 3.324621 2.281578 3.437683 3.875528 4.245889 23 H 3.875529 3.437683 2.281578 3.324621 4.902364 6 7 8 9 10 6 H 0.000000 7 H 2.931863 0.000000 8 H 2.336762 1.759455 0.000000 9 C 3.475224 3.356585 3.963595 0.000000 10 H 4.312773 4.423836 4.913352 1.094355 0.000000 11 C 3.963595 2.758144 3.475224 1.554675 2.210005 12 H 4.913352 3.740192 4.312773 2.210005 2.371239 13 H 4.173335 2.512905 2.500067 3.491312 4.180830 14 H 2.500067 4.190732 4.173335 2.181771 2.479554 15 C 3.280060 3.433410 2.762002 2.847023 3.266987 16 C 2.762002 3.865384 3.280060 2.454184 2.738044 17 O 3.947447 3.493697 4.575246 1.428134 2.038771 18 O 4.575245 2.610842 3.947447 2.366293 3.096137 19 C 4.356412 2.870078 4.356412 2.313850 3.095922 20 H 5.405886 3.830665 5.405886 3.158713 3.709949 21 H 3.941180 2.337948 3.941181 2.932349 3.879153 22 H 3.337810 4.902364 4.135607 3.299658 3.316386 23 H 4.135607 4.245889 3.337810 3.854155 4.129002 11 12 13 14 15 11 C 0.000000 12 H 1.094355 0.000000 13 H 2.181771 2.479554 0.000000 14 H 3.491312 4.180830 4.778577 0.000000 15 C 2.454184 2.738044 2.184572 3.342657 0.000000 16 C 2.847023 3.266988 3.342657 2.184572 1.339520 17 O 2.366293 3.096137 4.338158 2.806778 4.145582 18 O 1.428134 2.038771 2.806778 4.338158 3.757488 19 C 2.313850 3.095922 3.939179 3.939178 4.468268 20 H 3.158713 3.709949 4.816050 4.816050 5.467785 21 H 2.932349 3.879153 4.093706 4.093705 4.719043 22 H 3.854155 4.129002 4.300417 2.510180 2.144554 23 H 3.299658 3.316386 2.510180 4.300417 1.086882 16 17 18 19 20 16 C 0.000000 17 O 3.757488 0.000000 18 O 4.145582 2.289722 0.000000 19 C 4.468268 1.412355 1.412355 0.000000 20 H 5.467785 2.051865 2.051865 1.096949 0.000000 21 H 4.719043 2.074070 2.074070 1.102741 1.794845 22 H 1.086882 4.585407 5.183455 5.449104 6.414416 23 H 2.144554 5.183455 4.585407 5.449104 6.414416 21 22 23 21 H 0.000000 22 H 5.717657 0.000000 23 H 5.717657 2.551510 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 -0.701613 0.777307 1.433548 2 6 0 -0.797347 1.295716 -0.028361 3 6 0 -0.797347 -1.295716 -0.028362 4 6 0 -0.701613 -0.777307 1.433548 5 1 0 0.207381 1.176871 1.894873 6 1 0 -1.548536 1.168380 2.006058 7 1 0 0.207381 -1.176872 1.894872 8 1 0 -1.548536 -1.168381 2.006057 9 6 0 0.428365 0.777338 -0.825219 10 1 0 0.402312 1.185620 -1.840227 11 6 0 0.428365 -0.777337 -0.825219 12 1 0 0.402312 -1.185619 -1.840227 13 1 0 -0.821516 -2.389288 -0.050921 14 1 0 -0.821515 2.389288 -0.050920 15 6 0 -2.018516 -0.669760 -0.669601 16 6 0 -2.018516 0.669760 -0.669601 17 8 0 1.685881 1.144861 -0.256757 18 8 0 1.685881 -1.144861 -0.256757 19 6 0 2.289632 0.000000 0.308508 20 1 0 3.358541 0.000000 0.062071 21 1 0 2.167082 0.000000 1.404418 22 1 0 -2.823724 1.275755 -1.076691 23 1 0 -2.823724 -1.275755 -1.076692 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113688 1.1810140 1.0822535 ********************************************************************** 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 -- -19.15183 -19.15183 -10.27626 -10.23798 -10.23779 Alpha occ. eigenvalues -- -10.19217 -10.19214 -10.18533 -10.18449 -10.18259 Alpha occ. eigenvalues -- -10.18241 -1.08218 -0.99184 -0.86268 -0.75236 Alpha occ. eigenvalues -- -0.74957 -0.74119 -0.64158 -0.61847 -0.59223 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50960 -0.49772 -0.48526 Alpha occ. eigenvalues -- -0.44836 -0.43792 -0.43327 -0.40531 -0.40506 Alpha occ. eigenvalues -- -0.39497 -0.38606 -0.37600 -0.35193 -0.33601 Alpha occ. eigenvalues -- -0.32366 -0.30712 -0.29996 -0.26220 -0.26128 Alpha occ. eigenvalues -- -0.23776 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10152 0.10907 0.13091 Alpha virt. eigenvalues -- 0.13590 0.14062 0.14498 0.15471 0.17190 Alpha virt. eigenvalues -- 0.17328 0.17609 0.20205 0.20529 0.21064 Alpha virt. eigenvalues -- 0.22028 0.22370 0.22760 0.23989 0.24684 Alpha virt. eigenvalues -- 0.25522 0.28058 0.31701 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42234 0.48771 0.50029 0.51628 0.53859 Alpha virt. eigenvalues -- 0.55207 0.55504 0.56422 0.59580 0.59597 Alpha virt. eigenvalues -- 0.61126 0.62249 0.63524 0.64064 0.66713 Alpha virt. eigenvalues -- 0.67521 0.67863 0.71089 0.71144 0.76829 Alpha virt. eigenvalues -- 0.78472 0.80787 0.81096 0.82499 0.83156 Alpha virt. eigenvalues -- 0.84533 0.84828 0.85257 0.86461 0.86753 Alpha virt. eigenvalues -- 0.88025 0.89903 0.91606 0.92074 0.93388 Alpha virt. eigenvalues -- 0.94100 0.94859 0.96366 1.02699 1.03196 Alpha virt. eigenvalues -- 1.08793 1.10646 1.11235 1.16015 1.17469 Alpha virt. eigenvalues -- 1.19820 1.21354 1.25614 1.30459 1.33019 Alpha virt. eigenvalues -- 1.37325 1.39218 1.48499 1.48892 1.53238 Alpha virt. eigenvalues -- 1.58337 1.60910 1.62644 1.63876 1.67140 Alpha virt. eigenvalues -- 1.69919 1.71223 1.74344 1.76612 1.77140 Alpha virt. eigenvalues -- 1.78114 1.83550 1.83722 1.87127 1.90597 Alpha virt. eigenvalues -- 1.92543 1.93275 1.99706 2.01136 2.01481 Alpha virt. eigenvalues -- 2.02187 2.05139 2.05687 2.07268 2.09651 Alpha virt. eigenvalues -- 2.12504 2.12960 2.18747 2.21055 2.21601 Alpha virt. eigenvalues -- 2.24419 2.26308 2.31052 2.36655 2.37324 Alpha virt. eigenvalues -- 2.39136 2.41220 2.44101 2.46292 2.46852 Alpha virt. eigenvalues -- 2.48830 2.54463 2.57278 2.62382 2.66999 Alpha virt. eigenvalues -- 2.67641 2.69548 2.70668 2.72701 2.77718 Alpha virt. eigenvalues -- 2.82144 2.82564 2.86894 2.89870 2.92695 Alpha virt. eigenvalues -- 2.99062 3.15575 4.01844 4.17455 4.21415 Alpha virt. eigenvalues -- 4.26803 4.27418 4.41468 4.42806 4.56018 Alpha virt. eigenvalues -- 4.56465 4.71281 5.03151 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.086326 0.345641 -0.039846 0.357683 0.362105 0.368587 2 C 0.345641 5.070593 0.009562 -0.039846 -0.033513 -0.030494 3 C -0.039846 0.009562 5.070593 0.345641 0.001505 0.001614 4 C 0.357683 -0.039846 0.345641 5.086326 -0.032821 -0.030335 5 H 0.362105 -0.033513 0.001505 -0.032821 0.587301 -0.035696 6 H 0.368587 -0.030494 0.001614 -0.030335 -0.035696 0.591195 7 H -0.032821 0.001505 -0.033513 0.362105 -0.010001 0.004162 8 H -0.030335 0.001614 -0.030494 0.368587 0.004162 -0.010649 9 C -0.025779 0.347064 -0.048232 -0.024574 -0.009885 0.004509 10 H 0.006119 -0.063384 0.003269 0.000109 0.000254 -0.000159 11 C -0.024574 -0.048232 0.347064 -0.025779 0.002525 0.000201 12 H 0.000109 0.003269 -0.063384 0.006119 -0.000040 0.000008 13 H 0.005162 -0.000012 0.370090 -0.040579 -0.000134 -0.000145 14 H -0.040579 0.370090 -0.000012 0.005162 -0.001202 -0.002393 15 C -0.033371 -0.051462 0.345789 -0.025721 0.000879 0.002124 16 C -0.025721 0.345789 -0.051462 -0.033371 0.005134 -0.004802 17 O -0.001622 -0.045150 -0.001098 0.000881 0.009445 0.000157 18 O 0.000881 -0.001098 -0.045150 -0.001622 -0.000388 -0.000019 19 C 0.000595 0.001064 0.001064 0.000595 -0.000482 0.000016 20 H 0.000149 -0.000425 -0.000425 0.000149 0.000119 -0.000002 21 H -0.001143 0.002687 0.002687 -0.001143 0.000193 0.000023 22 H 0.003483 -0.041979 0.005506 -0.000175 -0.000181 0.000494 23 H -0.000175 0.005506 -0.041979 0.003483 0.000019 -0.000003 7 8 9 10 11 12 1 C -0.032821 -0.030335 -0.025779 0.006119 -0.024574 0.000109 2 C 0.001505 0.001614 0.347064 -0.063384 -0.048232 0.003269 3 C -0.033513 -0.030494 -0.048232 0.003269 0.347064 -0.063384 4 C 0.362105 0.368587 -0.024574 0.000109 -0.025779 0.006119 5 H -0.010001 0.004162 -0.009885 0.000254 0.002525 -0.000040 6 H 0.004162 -0.010649 0.004509 -0.000159 0.000201 0.000008 7 H 0.587301 -0.035696 0.002525 -0.000040 -0.009885 0.000254 8 H -0.035696 0.591195 0.000201 0.000008 0.004509 -0.000159 9 C 0.002525 0.000201 4.896023 0.375366 0.330852 -0.036468 10 H -0.000040 0.000008 0.375366 0.614930 -0.036468 -0.006022 11 C -0.009885 0.004509 0.330852 -0.036468 4.896023 0.375366 12 H 0.000254 -0.000159 -0.036468 -0.006022 0.375366 0.614930 13 H -0.001202 -0.002393 0.005517 -0.000168 -0.036974 -0.004993 14 H -0.000134 -0.000145 -0.036974 -0.004993 0.005517 -0.000168 15 C 0.005134 -0.004802 -0.017400 0.001581 -0.033684 0.002425 16 C 0.000879 0.002124 -0.033684 0.002425 -0.017400 0.001581 17 O -0.000388 -0.000019 0.227091 -0.042457 -0.032066 0.002699 18 O 0.009445 0.000157 -0.032066 0.002699 0.227091 -0.042457 19 C -0.000482 0.000016 -0.057791 0.005698 -0.057791 0.005698 20 H 0.000119 -0.000002 0.002845 0.000245 0.002845 0.000245 21 H 0.000193 0.000023 0.001991 -0.000609 0.001992 -0.000609 22 H 0.000019 -0.000003 0.002219 0.000333 0.000008 0.000010 23 H -0.000181 0.000494 0.000008 0.000010 0.002219 0.000333 13 14 15 16 17 18 1 C 0.005162 -0.040579 -0.033371 -0.025721 -0.001622 0.000881 2 C -0.000012 0.370090 -0.051462 0.345789 -0.045150 -0.001098 3 C 0.370090 -0.000012 0.345789 -0.051462 -0.001098 -0.045150 4 C -0.040579 0.005162 -0.025721 -0.033371 0.000881 -0.001622 5 H -0.000134 -0.001202 0.000879 0.005134 0.009445 -0.000388 6 H -0.000145 -0.002393 0.002124 -0.004802 0.000157 -0.000019 7 H -0.001202 -0.000134 0.005134 0.000879 -0.000388 0.009445 8 H -0.002393 -0.000145 -0.004802 0.002124 -0.000019 0.000157 9 C 0.005517 -0.036974 -0.017400 -0.033684 0.227091 -0.032066 10 H -0.000168 -0.004993 0.001581 0.002425 -0.042457 0.002699 11 C -0.036974 0.005517 -0.033684 -0.017400 -0.032066 0.227091 12 H -0.004993 -0.000168 0.002425 0.001581 0.002699 -0.042457 13 H 0.610098 0.000000 -0.035309 0.006776 -0.000074 0.000840 14 H 0.000000 0.610098 0.006776 -0.035309 0.000840 -0.000074 15 C -0.035309 0.006776 4.978428 0.654512 0.000846 0.002474 16 C 0.006776 -0.035309 0.654512 4.978428 0.002474 0.000846 17 O -0.000074 0.000840 0.000846 0.002474 8.257422 -0.048557 18 O 0.000840 -0.000074 0.002474 0.000846 -0.048557 8.257422 19 C -0.000360 -0.000360 -0.000127 -0.000127 0.264223 0.264222 20 H -0.000002 -0.000002 0.000015 0.000015 -0.033561 -0.033561 21 H 0.000073 0.000073 -0.000111 -0.000111 -0.053448 -0.053448 22 H -0.000131 -0.005881 -0.047068 0.366284 -0.000051 0.000003 23 H -0.005881 -0.000131 0.366284 -0.047068 0.000003 -0.000051 19 20 21 22 23 1 C 0.000595 0.000149 -0.001143 0.003483 -0.000175 2 C 0.001064 -0.000425 0.002687 -0.041979 0.005506 3 C 0.001064 -0.000425 0.002687 0.005506 -0.041979 4 C 0.000595 0.000149 -0.001143 -0.000175 0.003483 5 H -0.000482 0.000119 0.000193 -0.000181 0.000019 6 H 0.000016 -0.000002 0.000023 0.000494 -0.000003 7 H -0.000482 0.000119 0.000193 0.000019 -0.000181 8 H 0.000016 -0.000002 0.000023 -0.000003 0.000494 9 C -0.057791 0.002845 0.001991 0.002219 0.000008 10 H 0.005698 0.000245 -0.000609 0.000333 0.000010 11 C -0.057791 0.002845 0.001992 0.000008 0.002219 12 H 0.005698 0.000245 -0.000609 0.000010 0.000333 13 H -0.000360 -0.000002 0.000073 -0.000131 -0.005881 14 H -0.000360 -0.000002 0.000073 -0.005881 -0.000131 15 C -0.000127 0.000015 -0.000111 -0.047068 0.366284 16 C -0.000127 0.000015 -0.000111 0.366284 -0.047068 17 O 0.264223 -0.033561 -0.053448 -0.000051 0.000003 18 O 0.264222 -0.033561 -0.053448 0.000003 -0.000051 19 C 4.642113 0.373246 0.352748 0.000001 0.000001 20 H 0.373246 0.617654 -0.073439 0.000000 0.000000 21 H 0.352748 -0.073439 0.701940 0.000000 0.000000 22 H 0.000001 0.000000 0.000000 0.592951 -0.006582 23 H 0.000001 0.000000 0.000000 -0.006582 0.592951 Mulliken charges: 1 1 C -0.280875 2 C -0.148786 3 C -0.148786 4 C -0.280875 5 H 0.150701 6 H 0.141608 7 H 0.150701 8 H 0.141608 9 C 0.126641 10 H 0.141252 11 C 0.126641 12 H 0.141252 13 H 0.129803 14 H 0.129803 15 C -0.118213 16 C -0.118213 17 O -0.507588 18 O -0.507588 19 C 0.206222 20 H 0.143775 21 H 0.119438 22 H 0.130740 23 H 0.130740 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011434 2 C -0.018983 3 C -0.018983 4 C 0.011434 9 C 0.267893 11 C 0.267893 15 C 0.012527 16 C 0.012527 17 O -0.507588 18 O -0.507588 19 C 0.469435 Electronic spatial extent (au): = 1323.7965 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3978 Y= 0.0000 Z= 0.1091 Tot= 1.4020 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4654 YY= -66.6791 ZZ= -63.5021 XY= 0.0000 XZ= 2.2557 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4168 YY= -1.7969 ZZ= 1.3801 XY= 0.0000 XZ= 2.2557 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0121 YYY= 0.0000 ZZZ= -2.8577 XYY= -8.7962 XXY= 0.0000 XXZ= 1.6080 XZZ= 5.9662 YZZ= 0.0000 YYZ= -2.2188 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.5795 YYYY= -446.1295 ZZZZ= -383.2634 XXXY= 0.0000 XXXZ= 18.3812 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -7.7533 ZZZY= 0.0000 XXYY= -234.1451 XXZZ= -209.5968 YYZZ= -135.8037 XXYZ= 0.0000 YYXZ= 4.0983 ZZXY= 0.0000 N-N= 6.768673651090D+02 E-N=-2.518926663501D+03 KE= 4.960157621368D+02 1|1| IMPERIAL COLLEGE-CHWS-117|FOpt|RB3LYP|6-31G(d)|C9H12O2|DK1814|01- Feb-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine||Title Card Required||0,1|C,0.695192038,-0.7773016493,1.4359 675685|C,0.7920324202,-1.2957167062,-0.0258670806|C,0.7920331695,1.295 7162479,-0.0258772251|C,0.6951925002,0.7773126594,1.4359615036|H,-0.21 41517656,-1.1768642748,1.89660549|H,1.5416809709,-1.1683732704,2.00911 98377|H,-0.2141510851,1.1768794105,1.8965962666|H,1.5416816822,1.16838 8246,2.0091106969|C,-0.4330764096,-0.7773405452,-0.8236539348|H,-0.406 2544789,-1.185626335,-1.8386402495|C,-0.43307602,0.7773345617,-0.82365 99124|H,-0.4062541451,1.1856125182,-1.8386493822|H,0.8162187739,2.3892 881392,-0.0484219308|H,0.8162173678,-2.3892887875,-0.0484032554|C,2.01 36871142,0.6697569992,-0.6661893785|C,2.013686749,-0.6697631742,-0.666 1841093|O,-1.6910219881,-1.1448615875,-0.2561432971|O,-1.6910212506,1. 1448606268,-0.256151706|C,-2.2952006689,0.0000017684,0.3086602112|H,-3 .363922656,0.0000011595,0.061415011|H,-2.1734804133,0.0000058077,1.404 6629299|H,2.8192021884,-1.2757598923,-1.0726630249|H,2.8192029067,1.27 5750078,-1.0726730286||Version=EM64W-G09RevD.01|State=1-A|HF=-500.5848 801|RMSD=7.917e-009|RMSF=5.763e-005|Dipole=0.5498989,0.,0.0433497|Quad rupole=0.3124266,-1.3359333,1.0235067,-0.0000068,-1.6776286,0.0000088| PG=C01 [X(C9H12O2)]||@ HONESTY IN A LAWYER IS LIKE A HEN'S HIND LEGS. -- MAGNUS OLESON, LAKE WOBEGON PATRIARCH, C.1875 Job cpu time: 0 days 0 hours 9 minutes 26.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 01 12:51:37 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: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ex2exoproductoptfreq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.695192038,-0.7773016493,1.4359675685 C,0,0.7920324202,-1.2957167062,-0.0258670806 C,0,0.7920331695,1.2957162479,-0.0258772251 C,0,0.6951925002,0.7773126594,1.4359615036 H,0,-0.2141517656,-1.1768642748,1.89660549 H,0,1.5416809709,-1.1683732704,2.0091198377 H,0,-0.2141510851,1.1768794105,1.8965962666 H,0,1.5416816822,1.168388246,2.0091106969 C,0,-0.4330764096,-0.7773405452,-0.8236539348 H,0,-0.4062544789,-1.185626335,-1.8386402495 C,0,-0.43307602,0.7773345617,-0.8236599124 H,0,-0.4062541451,1.1856125182,-1.8386493822 H,0,0.8162187739,2.3892881392,-0.0484219308 H,0,0.8162173678,-2.3892887875,-0.0484032554 C,0,2.0136871142,0.6697569992,-0.6661893785 C,0,2.013686749,-0.6697631742,-0.6661841093 O,0,-1.6910219881,-1.1448615875,-0.2561432971 O,0,-1.6910212506,1.1448606268,-0.256151706 C,0,-2.2952006689,0.0000017684,0.3086602112 H,0,-3.363922656,0.0000011595,0.061415011 H,0,-2.1734804133,0.0000058077,1.4046629299 H,0,2.8192021884,-1.2757598923,-1.0726630249 H,0,2.8192029067,1.275750078,-1.0726730286 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5541 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5546 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0949 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.0945 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.5512 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0941 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.5147 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5541 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.5512 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0941 calculate D2E/DX2 analytically ! ! R11 R(3,15) 1.5147 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0949 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.0945 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0944 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.5547 calculate D2E/DX2 analytically ! ! R16 R(9,17) 1.4281 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0944 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.4281 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.3395 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.0869 calculate D2E/DX2 analytically ! ! R21 R(16,22) 1.0869 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.4124 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.4124 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.0969 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.1027 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.4865 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 109.0123 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 108.9774 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 111.404 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 110.9345 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 106.9554 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 108.8505 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 110.7438 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 108.0625 calculate D2E/DX2 analytically ! ! A10 A(9,2,14) 109.9317 calculate D2E/DX2 analytically ! ! A11 A(9,2,16) 106.3487 calculate D2E/DX2 analytically ! ! A12 A(14,2,16) 112.7389 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 108.8505 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 110.7438 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 108.0625 calculate D2E/DX2 analytically ! ! A16 A(11,3,13) 109.9317 calculate D2E/DX2 analytically ! ! A17 A(11,3,15) 106.3487 calculate D2E/DX2 analytically ! ! A18 A(13,3,15) 112.7389 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 109.4865 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 111.404 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 110.9345 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 109.0123 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 108.9774 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 106.9554 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 109.4498 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 109.5233 calculate D2E/DX2 analytically ! ! A27 A(2,9,17) 113.9103 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 111.9057 calculate D2E/DX2 analytically ! ! A29 A(10,9,17) 107.1058 calculate D2E/DX2 analytically ! ! A30 A(11,9,17) 104.9126 calculate D2E/DX2 analytically ! ! A31 A(3,11,9) 109.5233 calculate D2E/DX2 analytically ! ! A32 A(3,11,12) 109.4498 calculate D2E/DX2 analytically ! ! A33 A(3,11,18) 113.9103 calculate D2E/DX2 analytically ! ! A34 A(9,11,12) 111.9057 calculate D2E/DX2 analytically ! ! A35 A(9,11,18) 104.9126 calculate D2E/DX2 analytically ! ! A36 A(12,11,18) 107.1058 calculate D2E/DX2 analytically ! ! A37 A(3,15,16) 114.4097 calculate D2E/DX2 analytically ! ! A38 A(3,15,23) 121.6974 calculate D2E/DX2 analytically ! ! A39 A(16,15,23) 123.8868 calculate D2E/DX2 analytically ! ! A40 A(2,16,15) 114.4097 calculate D2E/DX2 analytically ! ! A41 A(2,16,22) 121.6974 calculate D2E/DX2 analytically ! ! A42 A(15,16,22) 123.8868 calculate D2E/DX2 analytically ! ! A43 A(9,17,19) 109.0935 calculate D2E/DX2 analytically ! ! A44 A(11,18,19) 109.0935 calculate D2E/DX2 analytically ! ! A45 A(17,19,18) 108.31 calculate D2E/DX2 analytically ! ! A46 A(17,19,20) 109.0648 calculate D2E/DX2 analytically ! ! A47 A(17,19,21) 110.5022 calculate D2E/DX2 analytically ! ! A48 A(18,19,20) 109.0648 calculate D2E/DX2 analytically ! ! A49 A(18,19,21) 110.5022 calculate D2E/DX2 analytically ! ! A50 A(20,19,21) 109.3632 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -60.3041 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 178.7319 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 54.7957 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 61.7945 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -59.1694 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) 176.8944 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) 178.1972 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 57.2332 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,16) -66.703 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 120.655 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -120.3115 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -120.655 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) 0.0 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 119.0335 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 120.3115 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -119.0335 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) 0.0 calculate D2E/DX2 analytically ! ! D19 D(1,2,9,10) -176.6479 calculate D2E/DX2 analytically ! ! D20 D(1,2,9,11) 60.327 calculate D2E/DX2 analytically ! ! D21 D(1,2,9,17) -56.7945 calculate D2E/DX2 analytically ! ! D22 D(14,2,9,10) -55.1872 calculate D2E/DX2 analytically ! ! D23 D(14,2,9,11) -178.2123 calculate D2E/DX2 analytically ! ! D24 D(14,2,9,17) 64.6662 calculate D2E/DX2 analytically ! ! D25 D(16,2,9,10) 67.1471 calculate D2E/DX2 analytically ! ! D26 D(16,2,9,11) -55.878 calculate D2E/DX2 analytically ! ! D27 D(16,2,9,17) -172.9994 calculate D2E/DX2 analytically ! ! D28 D(1,2,16,15) -57.7697 calculate D2E/DX2 analytically ! ! D29 D(1,2,16,22) 121.3676 calculate D2E/DX2 analytically ! ! D30 D(9,2,16,15) 58.9634 calculate D2E/DX2 analytically ! ! D31 D(9,2,16,22) -121.8992 calculate D2E/DX2 analytically ! ! D32 D(14,2,16,15) 179.5039 calculate D2E/DX2 analytically ! ! D33 D(14,2,16,22) -1.3588 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,1) 60.3041 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,7) -61.7945 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,8) -178.1972 calculate D2E/DX2 analytically ! ! D37 D(13,3,4,1) -178.7319 calculate D2E/DX2 analytically ! ! D38 D(13,3,4,7) 59.1694 calculate D2E/DX2 analytically ! ! D39 D(13,3,4,8) -57.2332 calculate D2E/DX2 analytically ! ! D40 D(15,3,4,1) -54.7957 calculate D2E/DX2 analytically ! ! D41 D(15,3,4,7) -176.8944 calculate D2E/DX2 analytically ! ! D42 D(15,3,4,8) 66.703 calculate D2E/DX2 analytically ! ! D43 D(4,3,11,9) -60.327 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 176.6479 calculate D2E/DX2 analytically ! ! D45 D(4,3,11,18) 56.7944 calculate D2E/DX2 analytically ! ! D46 D(13,3,11,9) 178.2123 calculate D2E/DX2 analytically ! ! D47 D(13,3,11,12) 55.1872 calculate D2E/DX2 analytically ! ! D48 D(13,3,11,18) -64.6663 calculate D2E/DX2 analytically ! ! D49 D(15,3,11,9) 55.878 calculate D2E/DX2 analytically ! ! D50 D(15,3,11,12) -67.1471 calculate D2E/DX2 analytically ! ! D51 D(15,3,11,18) 172.9994 calculate D2E/DX2 analytically ! ! D52 D(4,3,15,16) 57.7697 calculate D2E/DX2 analytically ! ! D53 D(4,3,15,23) -121.3676 calculate D2E/DX2 analytically ! ! D54 D(11,3,15,16) -58.9634 calculate D2E/DX2 analytically ! ! D55 D(11,3,15,23) 121.8992 calculate D2E/DX2 analytically ! ! D56 D(13,3,15,16) -179.5039 calculate D2E/DX2 analytically ! ! D57 D(13,3,15,23) 1.3588 calculate D2E/DX2 analytically ! ! D58 D(2,9,11,3) 0.0 calculate D2E/DX2 analytically ! ! D59 D(2,9,11,12) 121.5582 calculate D2E/DX2 analytically ! ! D60 D(2,9,11,18) -122.646 calculate D2E/DX2 analytically ! ! D61 D(10,9,11,3) -121.5582 calculate D2E/DX2 analytically ! ! D62 D(10,9,11,12) 0.0 calculate D2E/DX2 analytically ! ! D63 D(10,9,11,18) 115.7958 calculate D2E/DX2 analytically ! ! D64 D(17,9,11,3) 122.646 calculate D2E/DX2 analytically ! ! D65 D(17,9,11,12) -115.7958 calculate D2E/DX2 analytically ! ! D66 D(17,9,11,18) 0.0 calculate D2E/DX2 analytically ! ! D67 D(2,9,17,19) 108.2474 calculate D2E/DX2 analytically ! ! D68 D(10,9,17,19) -130.5852 calculate D2E/DX2 analytically ! ! D69 D(11,9,17,19) -11.513 calculate D2E/DX2 analytically ! ! D70 D(3,11,18,19) -108.2474 calculate D2E/DX2 analytically ! ! D71 D(9,11,18,19) 11.513 calculate D2E/DX2 analytically ! ! D72 D(12,11,18,19) 130.5852 calculate D2E/DX2 analytically ! ! D73 D(3,15,16,2) 0.0 calculate D2E/DX2 analytically ! ! D74 D(3,15,16,22) -179.1158 calculate D2E/DX2 analytically ! ! D75 D(23,15,16,2) 179.1158 calculate D2E/DX2 analytically ! ! D76 D(23,15,16,22) 0.0 calculate D2E/DX2 analytically ! ! D77 D(9,17,19,18) 19.2296 calculate D2E/DX2 analytically ! ! D78 D(9,17,19,20) 137.8096 calculate D2E/DX2 analytically ! ! D79 D(9,17,19,21) -101.9422 calculate D2E/DX2 analytically ! ! D80 D(11,18,19,17) -19.2296 calculate D2E/DX2 analytically ! ! D81 D(11,18,19,20) -137.8096 calculate D2E/DX2 analytically ! ! D82 D(11,18,19,21) 101.9422 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 0.695192 -0.777302 1.435968 2 6 0 0.792032 -1.295717 -0.025867 3 6 0 0.792033 1.295716 -0.025877 4 6 0 0.695193 0.777313 1.435962 5 1 0 -0.214152 -1.176864 1.896605 6 1 0 1.541681 -1.168373 2.009120 7 1 0 -0.214151 1.176879 1.896596 8 1 0 1.541682 1.168388 2.009111 9 6 0 -0.433076 -0.777341 -0.823654 10 1 0 -0.406254 -1.185626 -1.838640 11 6 0 -0.433076 0.777335 -0.823660 12 1 0 -0.406254 1.185613 -1.838649 13 1 0 0.816219 2.389288 -0.048422 14 1 0 0.816217 -2.389289 -0.048403 15 6 0 2.013687 0.669757 -0.666189 16 6 0 2.013687 -0.669763 -0.666184 17 8 0 -1.691022 -1.144862 -0.256143 18 8 0 -1.691021 1.144861 -0.256152 19 6 0 -2.295201 0.000002 0.308660 20 1 0 -3.363923 0.000001 0.061415 21 1 0 -2.173480 0.000006 1.404663 22 1 0 2.819202 -1.275760 -1.072663 23 1 0 2.819203 1.275750 -1.072673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554057 0.000000 3 C 2.538459 2.591433 0.000000 4 C 1.554614 2.538458 1.554057 0.000000 5 H 1.094872 2.173116 3.289681 2.204066 0.000000 6 H 1.094525 2.172409 3.282518 2.197896 1.759455 7 H 2.204066 3.289681 2.173116 1.094872 2.353744 8 H 2.197896 3.282518 2.172409 1.094525 2.931863 9 C 2.525644 1.551151 2.536712 2.965771 2.758144 10 H 3.478932 2.175812 3.298343 3.973579 3.740193 11 C 2.965771 2.536712 1.551151 2.525644 3.356585 12 H 3.973579 3.298343 2.175812 3.478932 4.423836 13 H 3.499336 3.685153 1.094072 2.194654 4.190732 14 H 2.194654 1.094072 3.685153 3.499336 2.512905 15 C 2.872538 2.401154 1.514682 2.483754 3.865384 16 C 2.483754 1.514682 2.401154 2.872538 3.433410 17 O 2.948280 2.498268 3.489270 3.500285 2.610842 18 O 3.500284 3.489270 2.498268 2.948280 3.493696 19 C 3.288992 3.364789 3.364789 3.288993 2.870078 20 H 4.355457 4.354132 4.354132 4.355457 3.830665 21 H 2.972283 3.538302 3.538302 2.972284 2.337948 22 H 3.324621 2.281578 3.437683 3.875528 4.245889 23 H 3.875529 3.437683 2.281578 3.324621 4.902364 6 7 8 9 10 6 H 0.000000 7 H 2.931863 0.000000 8 H 2.336762 1.759455 0.000000 9 C 3.475224 3.356585 3.963595 0.000000 10 H 4.312773 4.423836 4.913352 1.094355 0.000000 11 C 3.963595 2.758144 3.475224 1.554675 2.210005 12 H 4.913352 3.740192 4.312773 2.210005 2.371239 13 H 4.173335 2.512905 2.500067 3.491312 4.180830 14 H 2.500067 4.190732 4.173335 2.181771 2.479554 15 C 3.280060 3.433410 2.762002 2.847023 3.266987 16 C 2.762002 3.865384 3.280060 2.454184 2.738044 17 O 3.947447 3.493697 4.575246 1.428134 2.038771 18 O 4.575245 2.610842 3.947447 2.366293 3.096137 19 C 4.356412 2.870078 4.356412 2.313850 3.095922 20 H 5.405886 3.830665 5.405886 3.158713 3.709949 21 H 3.941180 2.337948 3.941181 2.932349 3.879153 22 H 3.337810 4.902364 4.135607 3.299658 3.316386 23 H 4.135607 4.245889 3.337810 3.854155 4.129002 11 12 13 14 15 11 C 0.000000 12 H 1.094355 0.000000 13 H 2.181771 2.479554 0.000000 14 H 3.491312 4.180830 4.778577 0.000000 15 C 2.454184 2.738044 2.184572 3.342657 0.000000 16 C 2.847023 3.266988 3.342657 2.184572 1.339520 17 O 2.366293 3.096137 4.338158 2.806778 4.145582 18 O 1.428134 2.038771 2.806778 4.338158 3.757488 19 C 2.313850 3.095922 3.939179 3.939178 4.468268 20 H 3.158713 3.709949 4.816050 4.816050 5.467785 21 H 2.932349 3.879153 4.093706 4.093705 4.719043 22 H 3.854155 4.129002 4.300417 2.510180 2.144554 23 H 3.299658 3.316386 2.510180 4.300417 1.086882 16 17 18 19 20 16 C 0.000000 17 O 3.757488 0.000000 18 O 4.145582 2.289722 0.000000 19 C 4.468268 1.412355 1.412355 0.000000 20 H 5.467785 2.051865 2.051865 1.096949 0.000000 21 H 4.719043 2.074070 2.074070 1.102741 1.794845 22 H 1.086882 4.585407 5.183455 5.449104 6.414416 23 H 2.144554 5.183455 4.585407 5.449104 6.414416 21 22 23 21 H 0.000000 22 H 5.717657 0.000000 23 H 5.717657 2.551510 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 -0.701613 0.777307 1.433548 2 6 0 -0.797347 1.295716 -0.028361 3 6 0 -0.797347 -1.295716 -0.028362 4 6 0 -0.701613 -0.777307 1.433548 5 1 0 0.207381 1.176871 1.894873 6 1 0 -1.548536 1.168380 2.006058 7 1 0 0.207381 -1.176872 1.894872 8 1 0 -1.548536 -1.168381 2.006057 9 6 0 0.428365 0.777338 -0.825219 10 1 0 0.402312 1.185620 -1.840227 11 6 0 0.428365 -0.777337 -0.825219 12 1 0 0.402312 -1.185619 -1.840227 13 1 0 -0.821516 -2.389288 -0.050921 14 1 0 -0.821515 2.389288 -0.050920 15 6 0 -2.018516 -0.669760 -0.669601 16 6 0 -2.018516 0.669760 -0.669601 17 8 0 1.685881 1.144861 -0.256757 18 8 0 1.685881 -1.144861 -0.256757 19 6 0 2.289632 0.000000 0.308508 20 1 0 3.358541 0.000000 0.062071 21 1 0 2.167082 0.000000 1.404418 22 1 0 -2.823724 1.275755 -1.076691 23 1 0 -2.823724 -1.275755 -1.076692 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113688 1.1810140 1.0822535 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 676.8673651090 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= 7.27D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ex2exoproductoptfreq.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=164757679. 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) = -500.584880072 A.U. after 1 cycles NFock= 1 Conv=0.30D-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= 7.58D+01 3.96D+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= 1.31D+01 8.21D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.72D-02 3.91D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.90D-04 2.21D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.92D-07 8.52D-05. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.09D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.01D-13 5.56D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.24D-16 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 400 with 72 vectors. Isotropic polarizability for W= 0.000000 87.54 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 -- -19.15183 -19.15183 -10.27626 -10.23798 -10.23779 Alpha occ. eigenvalues -- -10.19217 -10.19214 -10.18533 -10.18449 -10.18259 Alpha occ. eigenvalues -- -10.18241 -1.08218 -0.99184 -0.86268 -0.75236 Alpha occ. eigenvalues -- -0.74957 -0.74119 -0.64158 -0.61847 -0.59223 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50960 -0.49772 -0.48526 Alpha occ. eigenvalues -- -0.44836 -0.43792 -0.43327 -0.40531 -0.40506 Alpha occ. eigenvalues -- -0.39497 -0.38606 -0.37600 -0.35193 -0.33601 Alpha occ. eigenvalues -- -0.32366 -0.30712 -0.29996 -0.26220 -0.26128 Alpha occ. eigenvalues -- -0.23776 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10152 0.10907 0.13091 Alpha virt. eigenvalues -- 0.13590 0.14063 0.14498 0.15471 0.17190 Alpha virt. eigenvalues -- 0.17328 0.17609 0.20205 0.20529 0.21064 Alpha virt. eigenvalues -- 0.22028 0.22370 0.22760 0.23989 0.24684 Alpha virt. eigenvalues -- 0.25522 0.28058 0.31701 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42234 0.48771 0.50029 0.51628 0.53859 Alpha virt. eigenvalues -- 0.55207 0.55504 0.56422 0.59580 0.59597 Alpha virt. eigenvalues -- 0.61126 0.62249 0.63524 0.64064 0.66713 Alpha virt. eigenvalues -- 0.67521 0.67863 0.71089 0.71144 0.76829 Alpha virt. eigenvalues -- 0.78472 0.80787 0.81096 0.82499 0.83156 Alpha virt. eigenvalues -- 0.84533 0.84828 0.85257 0.86461 0.86753 Alpha virt. eigenvalues -- 0.88025 0.89903 0.91606 0.92074 0.93388 Alpha virt. eigenvalues -- 0.94100 0.94859 0.96366 1.02699 1.03196 Alpha virt. eigenvalues -- 1.08793 1.10646 1.11235 1.16015 1.17469 Alpha virt. eigenvalues -- 1.19820 1.21354 1.25614 1.30459 1.33019 Alpha virt. eigenvalues -- 1.37325 1.39218 1.48499 1.48892 1.53238 Alpha virt. eigenvalues -- 1.58337 1.60910 1.62644 1.63876 1.67140 Alpha virt. eigenvalues -- 1.69919 1.71223 1.74344 1.76612 1.77140 Alpha virt. eigenvalues -- 1.78114 1.83550 1.83722 1.87127 1.90597 Alpha virt. eigenvalues -- 1.92543 1.93275 1.99706 2.01136 2.01481 Alpha virt. eigenvalues -- 2.02187 2.05139 2.05687 2.07268 2.09651 Alpha virt. eigenvalues -- 2.12504 2.12960 2.18747 2.21055 2.21601 Alpha virt. eigenvalues -- 2.24419 2.26308 2.31052 2.36655 2.37324 Alpha virt. eigenvalues -- 2.39136 2.41220 2.44101 2.46292 2.46852 Alpha virt. eigenvalues -- 2.48830 2.54463 2.57278 2.62382 2.66999 Alpha virt. eigenvalues -- 2.67641 2.69548 2.70668 2.72701 2.77718 Alpha virt. eigenvalues -- 2.82144 2.82564 2.86894 2.89870 2.92695 Alpha virt. eigenvalues -- 2.99062 3.15575 4.01844 4.17455 4.21415 Alpha virt. eigenvalues -- 4.26803 4.27418 4.41468 4.42806 4.56018 Alpha virt. eigenvalues -- 4.56465 4.71281 5.03151 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.086327 0.345641 -0.039846 0.357683 0.362105 0.368587 2 C 0.345641 5.070594 0.009562 -0.039846 -0.033513 -0.030494 3 C -0.039846 0.009562 5.070594 0.345641 0.001505 0.001614 4 C 0.357683 -0.039846 0.345641 5.086327 -0.032821 -0.030335 5 H 0.362105 -0.033513 0.001505 -0.032821 0.587301 -0.035696 6 H 0.368587 -0.030494 0.001614 -0.030335 -0.035696 0.591194 7 H -0.032821 0.001505 -0.033513 0.362105 -0.010001 0.004162 8 H -0.030335 0.001614 -0.030494 0.368587 0.004162 -0.010649 9 C -0.025779 0.347064 -0.048232 -0.024574 -0.009885 0.004509 10 H 0.006119 -0.063384 0.003269 0.000109 0.000254 -0.000159 11 C -0.024574 -0.048232 0.347064 -0.025779 0.002525 0.000201 12 H 0.000109 0.003269 -0.063384 0.006119 -0.000040 0.000008 13 H 0.005162 -0.000012 0.370090 -0.040579 -0.000134 -0.000145 14 H -0.040579 0.370090 -0.000012 0.005162 -0.001202 -0.002393 15 C -0.033371 -0.051462 0.345789 -0.025721 0.000879 0.002124 16 C -0.025721 0.345789 -0.051462 -0.033371 0.005134 -0.004802 17 O -0.001622 -0.045150 -0.001098 0.000881 0.009445 0.000157 18 O 0.000881 -0.001098 -0.045150 -0.001622 -0.000388 -0.000019 19 C 0.000595 0.001064 0.001064 0.000595 -0.000482 0.000016 20 H 0.000149 -0.000425 -0.000425 0.000149 0.000119 -0.000002 21 H -0.001143 0.002687 0.002687 -0.001143 0.000193 0.000023 22 H 0.003483 -0.041979 0.005506 -0.000175 -0.000181 0.000494 23 H -0.000175 0.005506 -0.041979 0.003483 0.000019 -0.000003 7 8 9 10 11 12 1 C -0.032821 -0.030335 -0.025779 0.006119 -0.024574 0.000109 2 C 0.001505 0.001614 0.347064 -0.063384 -0.048232 0.003269 3 C -0.033513 -0.030494 -0.048232 0.003269 0.347064 -0.063384 4 C 0.362105 0.368587 -0.024574 0.000109 -0.025779 0.006119 5 H -0.010001 0.004162 -0.009885 0.000254 0.002525 -0.000040 6 H 0.004162 -0.010649 0.004509 -0.000159 0.000201 0.000008 7 H 0.587301 -0.035696 0.002525 -0.000040 -0.009885 0.000254 8 H -0.035696 0.591194 0.000201 0.000008 0.004509 -0.000159 9 C 0.002525 0.000201 4.896023 0.375366 0.330852 -0.036468 10 H -0.000040 0.000008 0.375366 0.614930 -0.036468 -0.006022 11 C -0.009885 0.004509 0.330852 -0.036468 4.896023 0.375366 12 H 0.000254 -0.000159 -0.036468 -0.006022 0.375366 0.614930 13 H -0.001202 -0.002393 0.005517 -0.000168 -0.036974 -0.004993 14 H -0.000134 -0.000145 -0.036974 -0.004993 0.005517 -0.000168 15 C 0.005134 -0.004802 -0.017400 0.001581 -0.033684 0.002425 16 C 0.000879 0.002124 -0.033684 0.002425 -0.017400 0.001581 17 O -0.000388 -0.000019 0.227091 -0.042457 -0.032066 0.002699 18 O 0.009445 0.000157 -0.032066 0.002699 0.227091 -0.042457 19 C -0.000482 0.000016 -0.057791 0.005698 -0.057791 0.005698 20 H 0.000119 -0.000002 0.002845 0.000245 0.002845 0.000245 21 H 0.000193 0.000023 0.001991 -0.000609 0.001992 -0.000609 22 H 0.000019 -0.000003 0.002219 0.000333 0.000008 0.000010 23 H -0.000181 0.000494 0.000008 0.000010 0.002219 0.000333 13 14 15 16 17 18 1 C 0.005162 -0.040579 -0.033371 -0.025721 -0.001622 0.000881 2 C -0.000012 0.370090 -0.051462 0.345789 -0.045150 -0.001098 3 C 0.370090 -0.000012 0.345789 -0.051462 -0.001098 -0.045150 4 C -0.040579 0.005162 -0.025721 -0.033371 0.000881 -0.001622 5 H -0.000134 -0.001202 0.000879 0.005134 0.009445 -0.000388 6 H -0.000145 -0.002393 0.002124 -0.004802 0.000157 -0.000019 7 H -0.001202 -0.000134 0.005134 0.000879 -0.000388 0.009445 8 H -0.002393 -0.000145 -0.004802 0.002124 -0.000019 0.000157 9 C 0.005517 -0.036974 -0.017400 -0.033684 0.227091 -0.032066 10 H -0.000168 -0.004993 0.001581 0.002425 -0.042457 0.002699 11 C -0.036974 0.005517 -0.033684 -0.017400 -0.032066 0.227091 12 H -0.004993 -0.000168 0.002425 0.001581 0.002699 -0.042457 13 H 0.610098 0.000000 -0.035309 0.006776 -0.000074 0.000840 14 H 0.000000 0.610098 0.006776 -0.035309 0.000840 -0.000074 15 C -0.035309 0.006776 4.978428 0.654512 0.000846 0.002474 16 C 0.006776 -0.035309 0.654512 4.978428 0.002474 0.000846 17 O -0.000074 0.000840 0.000846 0.002474 8.257422 -0.048557 18 O 0.000840 -0.000074 0.002474 0.000846 -0.048557 8.257422 19 C -0.000360 -0.000360 -0.000127 -0.000127 0.264223 0.264223 20 H -0.000002 -0.000002 0.000015 0.000015 -0.033561 -0.033561 21 H 0.000073 0.000073 -0.000111 -0.000111 -0.053448 -0.053448 22 H -0.000131 -0.005881 -0.047068 0.366284 -0.000051 0.000003 23 H -0.005881 -0.000131 0.366284 -0.047068 0.000003 -0.000051 19 20 21 22 23 1 C 0.000595 0.000149 -0.001143 0.003483 -0.000175 2 C 0.001064 -0.000425 0.002687 -0.041979 0.005506 3 C 0.001064 -0.000425 0.002687 0.005506 -0.041979 4 C 0.000595 0.000149 -0.001143 -0.000175 0.003483 5 H -0.000482 0.000119 0.000193 -0.000181 0.000019 6 H 0.000016 -0.000002 0.000023 0.000494 -0.000003 7 H -0.000482 0.000119 0.000193 0.000019 -0.000181 8 H 0.000016 -0.000002 0.000023 -0.000003 0.000494 9 C -0.057791 0.002845 0.001991 0.002219 0.000008 10 H 0.005698 0.000245 -0.000609 0.000333 0.000010 11 C -0.057791 0.002845 0.001992 0.000008 0.002219 12 H 0.005698 0.000245 -0.000609 0.000010 0.000333 13 H -0.000360 -0.000002 0.000073 -0.000131 -0.005881 14 H -0.000360 -0.000002 0.000073 -0.005881 -0.000131 15 C -0.000127 0.000015 -0.000111 -0.047068 0.366284 16 C -0.000127 0.000015 -0.000111 0.366284 -0.047068 17 O 0.264223 -0.033561 -0.053448 -0.000051 0.000003 18 O 0.264223 -0.033561 -0.053448 0.000003 -0.000051 19 C 4.642112 0.373246 0.352748 0.000001 0.000001 20 H 0.373246 0.617654 -0.073439 0.000000 0.000000 21 H 0.352748 -0.073439 0.701940 0.000000 0.000000 22 H 0.000001 0.000000 0.000000 0.592951 -0.006582 23 H 0.000001 0.000000 0.000000 -0.006582 0.592951 Mulliken charges: 1 1 C -0.280875 2 C -0.148787 3 C -0.148787 4 C -0.280875 5 H 0.150701 6 H 0.141608 7 H 0.150701 8 H 0.141608 9 C 0.126641 10 H 0.141252 11 C 0.126641 12 H 0.141252 13 H 0.129803 14 H 0.129803 15 C -0.118213 16 C -0.118213 17 O -0.507588 18 O -0.507588 19 C 0.206223 20 H 0.143775 21 H 0.119438 22 H 0.130740 23 H 0.130740 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011434 2 C -0.018984 3 C -0.018984 4 C 0.011434 9 C 0.267893 11 C 0.267893 15 C 0.012527 16 C 0.012527 17 O -0.507588 18 O -0.507588 19 C 0.469435 APT charges: 1 1 C 0.072399 2 C 0.045586 3 C 0.045586 4 C 0.072399 5 H -0.023037 6 H -0.039031 7 H -0.023037 8 H -0.039031 9 C 0.439807 10 H -0.066471 11 C 0.439807 12 H -0.066471 13 H -0.046241 14 H -0.046241 15 C -0.029116 16 C -0.029116 17 O -0.690532 18 O -0.690532 19 C 0.841029 20 H -0.075746 21 H -0.105699 22 H 0.006844 23 H 0.006844 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.010331 2 C -0.000655 3 C -0.000655 4 C 0.010331 9 C 0.373336 11 C 0.373336 15 C -0.022272 16 C -0.022272 17 O -0.690532 18 O -0.690532 19 C 0.659585 Electronic spatial extent (au): = 1323.7965 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3978 Y= 0.0000 Z= 0.1091 Tot= 1.4020 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4654 YY= -66.6791 ZZ= -63.5021 XY= 0.0000 XZ= 2.2557 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4168 YY= -1.7969 ZZ= 1.3801 XY= 0.0000 XZ= 2.2557 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0121 YYY= 0.0000 ZZZ= -2.8577 XYY= -8.7962 XXY= 0.0000 XXZ= 1.6080 XZZ= 5.9662 YZZ= 0.0000 YYZ= -2.2188 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.5796 YYYY= -446.1295 ZZZZ= -383.2634 XXXY= 0.0000 XXXZ= 18.3811 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -7.7533 ZZZY= 0.0000 XXYY= -234.1451 XXZZ= -209.5968 YYZZ= -135.8037 XXYZ= 0.0000 YYXZ= 4.0983 ZZXY= 0.0000 N-N= 6.768673651090D+02 E-N=-2.518926662573D+03 KE= 4.960157616111D+02 Exact polarizability: 96.222 0.000 87.401 6.492 0.000 78.986 Approx polarizability: 131.485 0.000 142.573 10.746 0.000 114.205 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 --- -9.1678 -2.0125 -0.0010 0.0005 0.0005 6.6102 Low frequencies --- 109.5545 161.0434 236.6235 Diagonal vibrational polarizability: 12.0236351 3.4736420 9.7115353 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 -- 109.5527 161.0413 236.6228 Red. masses -- 5.2720 2.3088 4.1918 Frc consts -- 0.0373 0.0353 0.1383 IR Inten -- 0.0532 7.8178 4.4706 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.14 -0.05 -0.04 0.00 0.00 0.21 0.00 -0.12 2 6 -0.06 0.03 -0.08 -0.02 0.00 0.00 -0.01 0.00 -0.11 3 6 0.06 0.03 0.08 -0.02 0.00 0.00 -0.01 0.00 -0.11 4 6 0.08 0.14 0.05 -0.04 0.00 0.00 0.21 0.00 -0.12 5 1 -0.13 0.25 -0.04 -0.03 -0.01 -0.01 0.28 0.01 -0.28 6 1 -0.14 0.10 -0.11 -0.03 0.01 0.00 0.30 -0.01 0.02 7 1 0.13 0.25 0.04 -0.03 0.01 -0.01 0.28 -0.01 -0.28 8 1 0.14 0.10 0.11 -0.03 -0.01 0.00 0.30 0.01 0.02 9 6 0.02 0.03 0.05 0.00 0.00 0.04 0.00 0.00 -0.07 10 1 0.20 0.09 0.06 0.02 -0.02 0.03 0.14 0.01 -0.07 11 6 -0.02 0.03 -0.05 0.00 0.00 0.04 0.00 0.00 -0.07 12 1 -0.20 0.09 -0.06 0.02 0.02 0.03 0.14 -0.01 -0.07 13 1 0.12 0.03 0.16 -0.02 0.00 -0.01 0.00 0.00 -0.12 14 1 -0.12 0.03 -0.16 -0.02 0.00 -0.01 0.00 0.00 -0.12 15 6 0.02 -0.08 0.06 -0.01 0.00 -0.04 -0.09 0.00 0.05 16 6 -0.02 -0.08 -0.06 -0.01 0.00 -0.04 -0.09 0.00 0.05 17 8 -0.06 -0.04 0.30 -0.04 0.02 0.10 -0.10 0.01 0.16 18 8 0.06 -0.04 -0.30 -0.04 -0.02 0.10 -0.10 -0.01 0.16 19 6 0.00 -0.16 0.00 0.20 0.00 -0.19 -0.06 0.00 0.10 20 1 0.00 -0.06 0.00 0.10 0.00 -0.64 -0.07 0.00 0.02 21 1 0.00 -0.42 0.00 0.66 0.00 -0.13 0.03 0.00 0.11 22 1 -0.04 -0.14 -0.11 0.00 0.00 -0.06 -0.16 0.00 0.21 23 1 0.04 -0.14 0.11 0.00 0.00 -0.06 -0.16 0.00 0.21 4 5 6 A A A Frequencies -- 250.3716 349.9669 366.9185 Red. masses -- 1.8133 2.4554 4.5033 Frc consts -- 0.0670 0.1772 0.3572 IR Inten -- 0.0731 1.3604 0.0494 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.01 -0.02 0.12 0.00 0.06 0.02 0.05 0.02 2 6 0.00 -0.01 -0.01 -0.03 0.00 0.07 -0.09 0.03 0.04 3 6 0.00 -0.01 0.01 -0.03 0.00 0.07 0.09 0.03 -0.04 4 6 -0.17 0.01 0.02 0.12 0.00 0.06 -0.02 0.05 -0.02 5 1 0.36 -0.17 -0.25 0.18 0.01 -0.08 0.10 0.02 -0.09 6 1 0.39 0.21 0.18 0.20 0.00 0.19 0.11 0.07 0.15 7 1 -0.36 -0.17 0.25 0.18 -0.01 -0.08 -0.10 0.02 0.09 8 1 -0.39 0.21 -0.18 0.20 0.00 0.19 -0.11 0.07 -0.15 9 6 -0.01 -0.01 -0.01 -0.07 0.01 0.03 0.05 0.18 0.05 10 1 0.02 -0.02 -0.02 -0.11 0.00 0.03 0.03 0.28 0.09 11 6 0.01 -0.01 0.01 -0.07 -0.01 0.03 -0.05 0.18 -0.05 12 1 -0.02 -0.02 0.02 -0.11 0.00 0.03 -0.03 0.28 -0.09 13 1 0.01 -0.01 0.02 -0.04 0.00 0.09 0.32 0.03 -0.02 14 1 -0.01 -0.01 -0.02 -0.04 0.00 0.09 -0.32 0.03 0.02 15 6 0.01 -0.03 -0.03 0.08 0.00 -0.13 0.03 -0.17 -0.01 16 6 -0.01 -0.03 0.03 0.08 0.00 -0.13 -0.03 -0.17 0.01 17 8 -0.04 0.02 0.05 -0.07 0.00 0.00 0.21 -0.03 -0.08 18 8 0.04 0.02 -0.05 -0.07 0.00 0.00 -0.21 -0.03 0.08 19 6 0.00 0.02 0.00 -0.07 0.00 -0.01 0.00 -0.12 0.00 20 1 0.00 0.06 0.00 -0.07 0.00 -0.02 0.00 -0.31 0.00 21 1 0.00 -0.03 0.00 -0.06 0.00 -0.01 0.00 -0.04 0.00 22 1 -0.03 -0.03 0.04 0.26 0.00 -0.48 -0.08 -0.24 0.02 23 1 0.03 -0.03 -0.04 0.26 0.00 -0.48 0.08 -0.24 -0.02 7 8 9 A A A Frequencies -- 397.2878 489.1675 584.4193 Red. masses -- 4.5428 4.1553 4.1206 Frc consts -- 0.4225 0.5858 0.8292 IR Inten -- 0.4119 1.9321 0.3613 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.16 -0.09 -0.04 0.00 0.01 0.03 0.09 0.03 2 6 0.10 -0.04 -0.10 0.17 0.02 0.00 0.19 -0.09 0.02 3 6 -0.10 -0.04 0.10 0.17 -0.02 0.00 -0.19 -0.09 -0.02 4 6 -0.03 -0.16 0.09 -0.04 0.00 0.01 -0.03 0.09 -0.03 5 1 0.02 -0.17 -0.05 -0.19 0.02 0.29 -0.10 0.10 0.28 6 1 0.02 -0.09 -0.15 -0.23 -0.03 -0.24 -0.14 0.10 -0.23 7 1 -0.02 -0.17 0.05 -0.19 -0.02 0.29 0.10 0.10 -0.28 8 1 -0.02 -0.09 0.15 -0.23 0.03 -0.24 0.14 0.10 0.23 9 6 0.09 0.09 -0.04 -0.02 0.00 -0.11 0.09 -0.03 0.00 10 1 0.18 0.07 -0.06 -0.03 0.03 -0.10 0.10 -0.04 0.00 11 6 -0.09 0.09 0.04 -0.02 0.00 -0.11 -0.09 -0.03 0.00 12 1 -0.18 0.07 0.06 -0.03 -0.03 -0.10 -0.10 -0.04 0.00 13 1 -0.02 -0.04 -0.05 0.22 -0.03 0.00 -0.09 -0.10 0.12 14 1 0.02 -0.04 0.05 0.22 0.03 0.00 0.09 -0.10 -0.12 15 6 -0.14 -0.02 0.21 0.20 0.00 0.08 -0.09 -0.13 -0.18 16 6 0.14 -0.02 -0.21 0.20 0.00 0.08 0.09 -0.13 0.18 17 8 0.08 0.09 0.04 -0.17 0.01 0.04 0.06 0.10 0.05 18 8 -0.08 0.09 -0.04 -0.17 -0.01 0.04 -0.06 0.10 -0.05 19 6 0.00 0.04 0.00 -0.13 0.00 -0.06 0.00 0.06 0.00 20 1 0.00 -0.05 0.00 -0.15 0.00 -0.16 0.00 -0.04 0.00 21 1 0.00 0.01 0.00 -0.02 0.00 -0.05 0.00 0.02 0.00 22 1 0.26 0.01 -0.41 0.13 -0.04 0.16 0.13 0.04 0.35 23 1 -0.26 0.01 0.41 0.13 0.04 0.16 -0.13 0.04 -0.35 10 11 12 A A A Frequencies -- 621.1001 638.8509 717.0391 Red. masses -- 3.7253 5.9231 1.5321 Frc consts -- 0.8467 1.4243 0.4641 IR Inten -- 0.3747 4.0492 37.2725 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.11 -0.14 -0.01 0.05 -0.22 -0.01 0.01 -0.05 2 6 -0.02 0.03 -0.13 -0.03 0.30 -0.01 -0.02 0.03 0.02 3 6 0.02 0.03 0.13 -0.03 -0.30 -0.01 -0.02 -0.03 0.02 4 6 0.01 -0.11 0.14 -0.01 -0.05 -0.22 -0.01 -0.01 -0.05 5 1 -0.07 -0.04 -0.08 0.04 -0.09 -0.21 -0.05 0.01 0.04 6 1 -0.07 -0.09 -0.24 0.07 -0.07 -0.04 -0.06 -0.05 -0.09 7 1 0.07 -0.04 0.08 0.04 0.09 -0.21 -0.05 -0.01 0.04 8 1 0.07 -0.09 0.24 0.07 0.07 -0.04 -0.06 0.05 -0.09 9 6 0.05 0.05 -0.12 -0.10 0.05 0.21 0.02 0.01 -0.06 10 1 0.20 -0.07 -0.17 -0.10 -0.19 0.12 0.05 0.06 -0.04 11 6 -0.05 0.05 0.12 -0.10 -0.05 0.21 0.02 -0.01 -0.06 12 1 -0.20 -0.07 0.17 -0.10 0.19 0.12 0.05 -0.06 -0.04 13 1 0.02 0.03 -0.05 -0.10 -0.29 -0.04 -0.03 -0.03 0.03 14 1 -0.02 0.03 0.05 -0.10 0.29 -0.04 -0.03 0.03 0.03 15 6 0.16 0.06 -0.14 0.14 -0.01 0.07 -0.04 0.00 0.12 16 6 -0.16 0.06 0.14 0.14 0.01 0.07 -0.04 0.00 0.12 17 8 0.04 0.02 0.02 0.02 0.00 -0.03 0.01 -0.01 0.01 18 8 -0.04 0.02 -0.02 0.02 0.00 -0.03 0.01 0.01 0.01 19 6 0.00 -0.05 0.00 0.00 0.00 -0.01 0.02 0.00 0.02 20 1 0.00 -0.11 0.00 0.00 0.00 0.01 0.02 0.00 0.01 21 1 0.00 -0.04 0.00 -0.03 0.00 -0.01 0.04 0.00 0.02 22 1 -0.31 -0.02 0.33 -0.03 -0.19 0.13 0.30 -0.02 -0.60 23 1 0.31 -0.02 -0.33 -0.03 0.19 0.13 0.30 0.02 -0.60 13 14 15 A A A Frequencies -- 743.9482 793.4622 797.3701 Red. masses -- 9.8822 5.1439 3.9109 Frc consts -- 3.2225 1.9081 1.4650 IR Inten -- 0.2176 5.1110 0.0243 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 0.06 -0.02 0.02 -0.03 0.08 0.16 2 6 -0.04 0.04 0.01 0.08 0.11 -0.01 -0.08 0.20 -0.02 3 6 -0.04 -0.04 0.01 -0.08 0.11 0.01 -0.08 -0.20 -0.02 4 6 0.00 -0.01 0.03 -0.06 -0.02 -0.02 -0.03 -0.08 0.16 5 1 0.01 0.02 0.01 -0.07 -0.07 0.31 0.07 -0.02 0.06 6 1 0.02 0.00 0.06 -0.09 -0.05 -0.19 0.08 0.13 0.28 7 1 0.01 -0.02 0.01 0.07 -0.07 -0.31 0.07 0.02 0.06 8 1 0.02 0.00 0.06 0.09 -0.05 0.19 0.08 -0.13 0.28 9 6 0.12 0.17 0.00 -0.02 0.20 -0.14 0.03 0.11 -0.18 10 1 0.03 0.05 -0.05 0.00 0.16 -0.18 0.17 0.25 -0.13 11 6 0.12 -0.17 0.00 0.02 0.20 0.14 0.03 -0.11 -0.18 12 1 0.03 -0.05 -0.05 0.00 0.16 0.18 0.17 -0.25 -0.13 13 1 -0.16 -0.04 0.07 0.22 0.11 -0.06 -0.20 -0.20 -0.04 14 1 -0.16 0.04 0.07 -0.22 0.11 0.06 -0.20 0.20 -0.04 15 6 -0.03 0.00 0.00 -0.11 -0.10 -0.05 0.03 -0.01 -0.03 16 6 -0.03 0.00 0.00 0.11 -0.10 0.05 0.03 0.01 -0.03 17 8 0.05 0.48 0.04 -0.18 -0.15 -0.05 0.02 -0.06 0.03 18 8 0.05 -0.48 0.04 0.18 -0.15 0.05 0.02 0.06 0.03 19 6 -0.18 0.00 -0.16 0.00 -0.04 0.00 0.05 0.00 0.04 20 1 -0.16 0.00 0.02 0.00 0.27 0.00 0.04 0.00 0.00 21 1 -0.44 0.00 -0.23 0.00 0.03 0.00 0.12 0.00 0.05 22 1 -0.02 -0.01 -0.04 0.15 -0.03 0.06 -0.16 -0.15 0.10 23 1 -0.02 0.01 -0.04 -0.15 -0.03 -0.06 -0.16 0.15 0.10 16 17 18 A A A Frequencies -- 832.7689 835.2338 870.2966 Red. masses -- 1.5260 2.6284 2.1866 Frc consts -- 0.6235 1.0803 0.9758 IR Inten -- 7.4143 4.5367 7.1597 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.05 0.04 0.02 -0.01 0.18 -0.03 0.13 0.08 2 6 0.02 0.05 -0.02 0.00 0.11 -0.03 0.04 0.02 -0.10 3 6 0.02 -0.05 -0.02 0.00 0.11 0.03 0.04 -0.02 -0.10 4 6 0.10 -0.05 0.04 -0.02 -0.01 -0.18 -0.03 -0.13 0.08 5 1 -0.19 0.34 0.34 0.01 -0.16 0.32 0.11 -0.03 -0.05 6 1 -0.23 -0.28 -0.22 -0.01 -0.16 0.23 0.10 0.31 0.15 7 1 -0.19 -0.34 0.34 -0.01 -0.16 -0.32 0.11 0.03 -0.05 8 1 -0.23 0.28 -0.22 0.01 -0.16 -0.23 0.10 -0.31 0.15 9 6 -0.02 0.00 0.03 0.06 -0.06 -0.09 0.02 -0.10 0.06 10 1 0.01 -0.08 0.00 0.15 -0.24 -0.17 0.01 -0.28 -0.02 11 6 -0.02 0.00 0.03 -0.06 -0.06 0.09 0.02 0.10 0.06 12 1 0.01 0.08 0.00 -0.15 -0.24 0.17 0.01 0.28 -0.02 13 1 0.00 -0.05 -0.07 -0.03 0.11 0.13 0.19 -0.02 -0.38 14 1 0.00 0.05 -0.07 0.03 0.11 -0.13 0.19 0.02 -0.38 15 6 -0.06 -0.01 -0.04 0.06 -0.03 0.04 -0.03 0.00 0.03 16 6 -0.06 0.01 -0.04 -0.06 -0.03 -0.04 -0.03 0.00 0.03 17 8 0.01 0.00 0.00 0.03 0.04 0.03 -0.02 0.02 -0.01 18 8 0.01 0.00 0.00 -0.03 0.04 -0.03 -0.02 -0.02 -0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.02 20 1 0.00 0.00 -0.01 0.00 -0.10 0.00 -0.02 0.00 0.00 21 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.07 0.00 -0.03 22 1 -0.07 0.01 -0.02 -0.14 -0.20 -0.13 0.07 -0.01 -0.19 23 1 -0.07 -0.01 -0.02 0.14 -0.20 0.13 0.07 0.01 -0.19 19 20 21 A A A Frequencies -- 952.3475 962.5037 964.1246 Red. masses -- 2.2623 2.4476 1.3991 Frc consts -- 1.2089 1.3360 0.7662 IR Inten -- 15.0590 0.2383 0.0048 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.02 -0.01 -0.08 -0.01 -0.04 -0.01 0.02 2 6 -0.08 -0.04 0.02 0.13 0.11 0.05 -0.03 0.01 -0.01 3 6 0.08 -0.04 -0.02 0.13 -0.11 0.05 0.03 0.01 0.01 4 6 0.05 0.01 -0.02 -0.01 0.08 -0.01 0.04 -0.01 -0.02 5 1 0.03 0.06 -0.18 0.06 -0.37 0.10 0.03 -0.01 -0.12 6 1 0.04 0.00 0.17 0.09 0.07 0.04 0.05 -0.02 0.15 7 1 -0.03 0.06 0.18 0.06 0.37 0.10 -0.03 -0.01 0.12 8 1 -0.04 0.00 -0.17 0.09 -0.07 0.04 -0.05 -0.02 -0.15 9 6 -0.01 0.00 -0.12 0.02 0.01 0.01 0.02 -0.01 -0.01 10 1 -0.07 -0.18 -0.19 0.02 -0.02 -0.01 0.04 -0.05 -0.03 11 6 0.01 0.00 0.12 0.02 -0.01 0.01 -0.02 -0.01 0.01 12 1 0.07 -0.18 0.19 0.02 0.02 -0.01 -0.04 -0.05 0.03 13 1 0.25 -0.05 -0.02 0.41 -0.12 0.24 0.10 0.00 0.05 14 1 -0.25 -0.05 0.02 0.41 0.12 0.24 -0.10 0.00 -0.05 15 6 -0.07 0.02 -0.08 -0.14 -0.04 -0.07 -0.09 0.00 0.07 16 6 0.07 0.02 0.08 -0.14 0.04 -0.07 0.09 0.00 -0.07 17 8 -0.01 0.07 0.00 -0.01 -0.02 0.01 -0.01 0.00 0.00 18 8 0.01 0.07 0.00 -0.01 0.02 0.01 0.01 0.00 0.00 19 6 0.00 -0.15 0.00 -0.04 0.00 -0.03 0.00 0.00 0.00 20 1 0.00 -0.27 0.00 -0.04 0.00 -0.03 0.00 0.00 0.00 21 1 0.00 -0.08 0.00 -0.02 0.00 -0.02 0.00 0.02 0.00 22 1 0.35 0.22 -0.19 -0.14 0.05 -0.10 -0.20 0.08 0.62 23 1 -0.35 0.22 0.19 -0.14 -0.05 -0.10 0.20 0.08 -0.62 22 23 24 A A A Frequencies -- 987.5519 999.5126 1025.1651 Red. masses -- 2.7284 4.8990 4.5468 Frc consts -- 1.5677 2.8836 2.8155 IR Inten -- 37.0633 16.6701 10.7874 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 0.02 0.00 0.01 0.00 0.00 -0.07 -0.12 2 6 0.05 -0.08 0.05 -0.03 -0.01 -0.01 0.04 0.25 -0.01 3 6 -0.05 -0.08 -0.05 -0.03 0.01 -0.01 -0.04 0.25 0.01 4 6 -0.07 0.04 -0.02 0.00 -0.01 0.00 0.00 -0.07 0.12 5 1 -0.04 0.06 0.21 -0.01 0.07 -0.01 -0.02 -0.13 -0.04 6 1 -0.08 0.07 -0.23 0.00 -0.06 0.03 0.01 -0.10 -0.08 7 1 0.04 0.06 -0.21 -0.01 -0.07 -0.01 0.02 -0.13 0.04 8 1 0.08 0.07 0.23 0.00 0.06 0.03 -0.01 -0.10 0.08 9 6 -0.09 0.05 -0.05 0.25 0.09 0.12 -0.14 -0.08 0.11 10 1 -0.27 0.01 -0.06 0.33 0.06 0.10 -0.30 -0.20 0.07 11 6 0.09 0.05 0.05 0.25 -0.09 0.12 0.14 -0.08 -0.11 12 1 0.27 0.01 0.06 0.33 -0.06 0.10 0.30 -0.20 -0.07 13 1 -0.20 -0.08 -0.12 -0.29 0.01 0.03 -0.11 0.25 0.13 14 1 0.20 -0.08 0.12 -0.29 -0.01 0.03 0.11 0.25 -0.13 15 6 0.06 0.02 0.11 -0.02 0.01 0.02 -0.09 -0.09 -0.05 16 6 -0.06 0.02 -0.11 -0.02 -0.01 0.02 0.09 -0.09 0.05 17 8 -0.03 0.08 -0.02 -0.05 -0.15 -0.01 0.01 0.09 -0.01 18 8 0.03 0.08 0.02 -0.05 0.15 -0.01 -0.01 0.09 0.01 19 6 0.00 -0.21 0.00 -0.25 0.00 -0.21 0.00 -0.14 0.00 20 1 0.00 -0.30 0.00 -0.26 0.00 -0.25 0.00 -0.31 0.00 21 1 0.00 -0.13 0.00 -0.21 0.00 -0.20 0.00 -0.13 0.00 22 1 -0.29 -0.11 0.16 0.04 0.04 -0.02 0.07 -0.13 0.05 23 1 0.29 -0.11 -0.16 0.04 -0.04 -0.02 -0.07 -0.13 -0.05 25 26 27 A A A Frequencies -- 1029.7728 1052.1943 1066.5768 Red. masses -- 2.4739 2.1466 3.1930 Frc consts -- 1.5457 1.4002 2.1401 IR Inten -- 8.0624 1.0889 11.7914 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.18 -0.06 0.02 -0.02 0.07 -0.12 0.00 0.01 2 6 0.08 -0.05 0.07 -0.01 -0.05 -0.16 0.10 0.00 -0.02 3 6 0.08 0.05 0.07 0.01 -0.05 0.16 -0.10 0.00 0.02 4 6 -0.01 -0.18 -0.06 -0.02 -0.02 -0.07 0.12 0.00 -0.01 5 1 0.03 0.15 -0.10 0.02 -0.11 0.14 0.07 -0.08 -0.30 6 1 0.01 0.36 -0.14 -0.01 -0.12 0.09 0.12 0.06 0.33 7 1 0.03 -0.15 -0.10 -0.02 -0.11 -0.14 -0.07 -0.08 0.30 8 1 0.01 -0.36 -0.14 0.01 -0.12 -0.09 -0.12 0.06 -0.33 9 6 -0.05 0.10 0.01 -0.07 0.05 0.07 0.16 0.05 0.07 10 1 -0.12 0.41 0.13 -0.09 0.17 0.12 -0.02 0.05 0.06 11 6 -0.05 -0.10 0.01 0.07 0.05 -0.07 -0.16 0.05 -0.07 12 1 -0.12 -0.41 0.13 0.09 0.17 -0.12 0.02 0.05 -0.06 13 1 0.05 0.04 0.00 0.02 -0.06 0.54 -0.35 0.01 0.01 14 1 0.05 -0.04 0.00 -0.02 -0.06 -0.54 0.35 0.01 -0.01 15 6 -0.04 -0.01 -0.03 0.00 0.04 -0.03 0.04 -0.02 -0.02 16 6 -0.04 0.01 -0.03 0.00 0.04 0.03 -0.04 -0.02 0.02 17 8 0.02 -0.02 0.01 0.00 0.01 -0.02 -0.11 0.05 -0.07 18 8 0.02 0.02 0.01 0.00 0.01 0.02 0.11 0.05 0.07 19 6 -0.01 0.00 0.00 0.00 -0.05 0.00 0.00 -0.16 0.00 20 1 -0.02 0.00 -0.04 0.00 0.01 0.00 0.00 0.06 0.00 21 1 0.04 0.00 0.01 0.00 -0.07 0.00 0.00 0.10 0.00 22 1 0.06 0.20 0.06 0.10 0.18 0.05 -0.09 -0.17 -0.10 23 1 0.06 -0.20 0.06 -0.10 0.18 -0.05 0.09 -0.17 0.10 28 29 30 A A A Frequencies -- 1092.5698 1117.4674 1137.9953 Red. masses -- 2.8443 2.7871 2.1861 Frc consts -- 2.0004 2.0506 1.6680 IR Inten -- 24.2975 12.5475 130.9264 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.10 -0.07 0.12 0.00 -0.02 0.00 -0.02 0.01 2 6 -0.06 0.03 0.16 -0.09 0.01 0.01 -0.02 -0.01 -0.01 3 6 -0.06 -0.03 0.16 0.09 0.01 -0.01 -0.02 0.01 -0.01 4 6 -0.02 -0.10 -0.07 -0.12 0.00 0.02 0.00 0.02 0.01 5 1 -0.04 0.34 -0.21 -0.07 0.09 0.27 -0.01 0.06 -0.06 6 1 -0.02 -0.11 0.08 -0.10 -0.12 -0.27 -0.02 -0.14 0.06 7 1 -0.04 -0.34 -0.21 0.07 0.09 -0.27 -0.01 -0.06 -0.06 8 1 -0.02 0.11 0.08 0.10 -0.12 0.27 -0.02 0.14 0.06 9 6 0.11 -0.13 -0.06 0.15 -0.04 0.12 -0.08 -0.04 -0.02 10 1 0.00 -0.18 -0.08 0.13 -0.22 0.04 -0.02 0.27 0.11 11 6 0.11 0.13 -0.06 -0.15 -0.04 -0.12 -0.08 0.04 -0.02 12 1 0.00 0.18 -0.08 -0.13 -0.22 -0.04 -0.02 -0.27 0.11 13 1 0.26 -0.04 0.24 0.40 0.00 -0.04 0.29 0.01 -0.15 14 1 0.26 0.04 0.24 -0.40 0.00 0.04 0.29 -0.01 -0.15 15 6 0.01 -0.01 -0.03 0.00 0.03 0.01 0.02 0.01 0.01 16 6 0.01 0.01 -0.03 0.00 0.03 -0.01 0.02 -0.01 0.01 17 8 -0.04 0.02 0.00 -0.07 0.04 -0.05 0.09 -0.04 0.09 18 8 -0.04 -0.02 0.00 0.07 0.04 0.05 0.09 0.04 0.09 19 6 0.02 0.00 -0.01 0.00 -0.10 0.00 -0.07 0.00 -0.19 20 1 0.03 0.00 0.07 0.00 0.04 0.00 0.04 0.00 0.24 21 1 -0.10 0.00 -0.03 0.00 0.11 0.00 -0.40 0.00 -0.22 22 1 -0.18 -0.17 0.05 0.03 0.08 0.01 -0.13 -0.27 -0.08 23 1 -0.18 0.17 0.05 -0.03 0.08 -0.01 -0.13 0.27 -0.08 31 32 33 A A A Frequencies -- 1155.0488 1169.3511 1191.2543 Red. masses -- 1.2944 1.0810 1.9972 Frc consts -- 1.0175 0.8709 1.6698 IR Inten -- 26.2009 8.3978 110.2642 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 2 6 -0.01 0.02 0.03 -0.01 0.02 0.02 -0.02 0.01 0.02 3 6 -0.01 -0.02 0.03 -0.01 -0.02 0.02 -0.02 -0.01 0.02 4 6 0.00 -0.01 -0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 5 1 0.01 -0.11 0.08 -0.01 -0.01 -0.02 0.00 0.04 -0.04 6 1 0.00 0.05 -0.04 0.01 -0.34 0.25 -0.01 0.04 -0.04 7 1 0.01 0.11 0.08 -0.01 0.01 -0.02 0.00 -0.04 -0.04 8 1 0.00 -0.05 -0.04 0.01 0.34 0.25 -0.01 -0.04 -0.04 9 6 -0.02 -0.04 -0.03 0.02 -0.01 0.00 -0.05 -0.05 -0.03 10 1 0.04 -0.23 -0.11 -0.07 0.23 0.10 0.07 -0.18 -0.08 11 6 -0.02 0.04 -0.03 0.02 0.01 0.00 -0.05 0.05 -0.03 12 1 0.04 0.23 -0.11 -0.07 -0.23 0.10 0.07 0.18 -0.08 13 1 -0.24 -0.02 0.02 0.15 -0.02 -0.32 0.00 -0.01 0.09 14 1 -0.24 0.02 0.02 0.15 0.02 -0.32 0.00 0.01 0.09 15 6 0.00 -0.02 -0.01 0.00 -0.02 0.00 0.01 -0.01 0.00 16 6 0.00 0.02 -0.01 0.00 0.02 0.00 0.01 0.01 0.00 17 8 0.02 -0.01 0.04 -0.01 0.01 -0.01 0.11 0.00 0.02 18 8 0.02 0.01 0.04 -0.01 -0.01 -0.01 0.11 0.00 0.02 19 6 0.02 0.00 -0.09 -0.01 0.00 0.03 -0.21 0.00 0.04 20 1 0.10 0.00 0.26 -0.04 0.00 -0.09 -0.36 0.00 -0.62 21 1 -0.28 0.00 -0.12 0.09 0.00 0.04 0.49 0.00 0.13 22 1 0.22 0.43 0.14 0.16 0.30 0.08 0.05 0.10 0.04 23 1 0.22 -0.43 0.14 0.16 -0.30 0.08 0.05 -0.10 0.04 34 35 36 A A A Frequencies -- 1208.3725 1219.3862 1268.6624 Red. masses -- 1.2856 1.0613 1.1823 Frc consts -- 1.1060 0.9298 1.1212 IR Inten -- 3.3678 0.0098 0.1980 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.04 0.00 0.00 0.00 0.07 0.00 -0.01 2 6 0.01 0.02 -0.07 0.00 0.00 0.00 -0.04 0.01 0.01 3 6 0.01 -0.02 -0.07 0.00 0.00 0.00 0.04 0.01 -0.01 4 6 -0.03 0.03 0.04 0.00 0.00 0.00 -0.07 0.00 0.01 5 1 -0.02 0.40 -0.34 0.00 0.00 -0.01 -0.04 0.40 -0.13 6 1 -0.01 -0.02 0.05 -0.01 0.01 -0.01 -0.04 -0.39 0.10 7 1 -0.02 -0.40 -0.34 0.00 0.00 0.01 0.04 0.40 0.13 8 1 -0.01 0.02 0.05 0.01 0.01 0.01 0.04 -0.39 -0.10 9 6 -0.02 0.03 0.01 0.00 0.00 0.00 0.01 0.00 -0.03 10 1 0.06 -0.05 -0.02 0.01 -0.07 -0.03 0.05 0.15 0.03 11 6 -0.02 -0.03 0.01 0.00 0.00 0.00 -0.01 0.00 0.03 12 1 0.06 0.05 -0.02 -0.01 -0.07 0.03 -0.05 0.15 -0.03 13 1 0.20 -0.03 0.31 0.00 0.00 -0.04 -0.34 0.01 0.06 14 1 0.20 0.03 0.31 0.00 0.00 0.04 0.34 0.01 -0.06 15 6 0.00 -0.04 0.02 0.00 0.00 0.00 -0.02 -0.01 -0.01 16 6 0.00 0.04 0.02 0.00 0.00 0.00 0.02 -0.01 0.01 17 8 0.00 -0.01 0.00 0.02 0.02 -0.02 0.00 0.00 0.00 18 8 0.00 0.01 0.00 -0.02 0.02 0.02 0.00 0.00 0.00 19 6 0.02 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 20 1 0.03 0.00 0.05 0.00 0.71 0.00 0.00 0.03 0.00 21 1 -0.06 0.00 -0.02 0.00 -0.69 0.00 0.00 -0.01 0.00 22 1 0.13 0.21 0.02 0.00 0.00 0.00 0.02 -0.02 0.01 23 1 0.13 -0.21 0.02 0.00 0.00 0.00 -0.02 -0.02 -0.01 37 38 39 A A A Frequencies -- 1289.1696 1303.4562 1326.1135 Red. masses -- 1.4869 1.6397 1.2622 Frc consts -- 1.4560 1.6413 1.3078 IR Inten -- 3.0098 0.5983 0.2786 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.01 0.01 -0.02 0.09 -0.01 0.01 0.01 2 6 0.11 -0.02 0.02 0.02 0.00 -0.11 -0.08 0.01 -0.01 3 6 0.11 0.02 0.02 -0.02 0.00 0.11 0.08 0.01 0.01 4 6 -0.04 -0.02 -0.01 -0.01 -0.02 -0.09 0.01 0.01 -0.01 5 1 0.00 0.10 -0.15 0.02 0.27 -0.17 0.01 -0.23 0.15 6 1 0.03 -0.30 0.31 -0.03 0.10 -0.05 0.00 0.21 -0.11 7 1 0.00 -0.10 -0.15 -0.02 0.27 0.17 -0.01 -0.23 -0.15 8 1 0.03 0.30 0.31 0.03 0.10 0.05 0.00 0.21 0.11 9 6 -0.02 0.06 -0.02 -0.05 0.02 0.06 -0.01 -0.03 -0.02 10 1 -0.19 -0.29 -0.16 0.11 -0.23 -0.04 0.33 0.26 0.09 11 6 -0.02 -0.06 -0.02 0.05 0.02 -0.06 0.01 -0.03 0.02 12 1 -0.19 0.29 -0.16 -0.11 -0.23 0.04 -0.33 0.26 -0.09 13 1 -0.27 0.03 -0.08 -0.04 0.02 -0.53 -0.33 0.02 -0.14 14 1 -0.27 -0.03 -0.08 0.04 0.02 0.53 0.33 0.02 0.14 15 6 -0.03 0.03 0.00 -0.01 -0.02 -0.01 -0.02 -0.03 0.00 16 6 -0.03 -0.03 0.00 0.01 -0.02 0.01 0.02 -0.03 0.00 17 8 0.01 -0.02 0.02 0.00 0.00 0.00 -0.02 0.02 -0.02 18 8 0.01 0.02 0.02 0.00 0.00 0.00 0.02 0.02 0.02 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 20 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.11 0.00 21 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.10 0.00 22 1 -0.08 -0.14 -0.07 0.04 0.04 0.02 0.11 0.13 0.05 23 1 -0.08 0.14 -0.07 -0.04 0.04 -0.02 -0.11 0.13 -0.05 40 41 42 A A A Frequencies -- 1338.1788 1348.1860 1372.8364 Red. masses -- 1.3028 1.3190 1.6614 Frc consts -- 1.3745 1.4125 1.8448 IR Inten -- 0.7120 0.0028 0.3673 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.03 0.00 0.07 -0.06 0.01 0.05 -0.02 2 6 0.05 0.01 -0.01 0.04 -0.01 -0.05 -0.09 -0.05 -0.01 3 6 -0.05 0.01 0.01 -0.04 -0.01 0.05 -0.09 0.05 -0.01 4 6 0.00 -0.02 -0.03 0.00 0.07 0.06 0.01 -0.05 -0.02 5 1 0.01 0.15 -0.12 0.00 -0.18 0.17 0.01 -0.19 0.20 6 1 -0.02 0.05 -0.05 0.03 -0.37 0.29 0.00 -0.08 0.06 7 1 -0.01 0.15 0.12 0.00 -0.18 -0.17 0.01 0.19 0.20 8 1 0.02 0.05 0.05 -0.03 -0.37 -0.29 0.00 0.08 0.06 9 6 -0.01 -0.07 -0.03 -0.01 -0.03 -0.01 0.00 0.12 0.00 10 1 0.13 0.43 0.17 -0.07 0.14 0.06 -0.06 -0.34 -0.19 11 6 0.01 -0.07 0.03 0.01 -0.03 0.01 0.00 -0.12 0.00 12 1 -0.13 0.43 -0.17 0.07 0.14 -0.06 -0.06 0.34 -0.19 13 1 0.34 0.00 -0.04 0.14 0.00 -0.35 0.47 0.04 0.00 14 1 -0.34 0.00 0.04 -0.14 0.00 0.35 0.47 -0.04 0.00 15 6 -0.02 0.04 -0.01 0.03 -0.02 0.01 0.02 -0.01 0.01 16 6 0.02 0.04 0.01 -0.03 -0.02 -0.01 0.02 0.01 0.01 17 8 -0.02 0.02 -0.02 0.00 0.01 0.00 0.01 -0.02 0.01 18 8 0.02 0.02 0.02 0.00 0.01 0.00 0.01 0.02 0.01 19 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 1 0.00 -0.13 0.00 0.00 -0.05 0.00 0.02 0.00 0.04 21 1 0.00 -0.18 0.00 0.00 -0.07 0.00 0.01 0.00 0.00 22 1 -0.13 -0.22 -0.07 0.07 0.15 0.04 0.03 0.03 0.03 23 1 0.13 -0.22 0.07 -0.07 0.15 -0.04 0.03 -0.03 0.03 43 44 45 A A A Frequencies -- 1379.6535 1394.4692 1397.3095 Red. masses -- 1.2492 1.4867 1.3178 Frc consts -- 1.4009 1.7032 1.5160 IR Inten -- 8.2588 0.2840 1.3839 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.02 -0.01 -0.01 -0.01 0.00 0.06 -0.01 2 6 0.02 -0.03 -0.02 0.07 0.01 0.06 -0.01 0.00 -0.08 3 6 0.02 0.03 -0.02 -0.07 0.01 -0.06 -0.01 0.00 -0.08 4 6 -0.01 -0.06 -0.02 0.01 -0.01 0.01 0.00 -0.06 -0.01 5 1 0.01 -0.13 0.10 -0.01 0.10 -0.10 -0.01 -0.14 0.19 6 1 0.02 -0.20 0.21 0.02 -0.08 0.07 0.03 -0.11 0.15 7 1 0.01 0.13 0.10 0.01 0.10 0.10 -0.01 0.14 0.19 8 1 0.02 0.20 0.21 -0.02 -0.08 -0.07 0.03 0.11 0.15 9 6 -0.06 -0.02 0.01 -0.06 0.02 0.02 0.03 -0.05 0.00 10 1 0.57 0.06 0.04 0.51 -0.13 -0.05 -0.42 0.14 0.09 11 6 -0.06 0.02 0.01 0.06 0.02 -0.02 0.03 0.05 0.00 12 1 0.57 -0.06 0.04 -0.51 -0.13 0.05 -0.42 -0.14 0.09 13 1 -0.03 0.03 0.22 0.12 0.00 0.19 -0.08 -0.01 0.43 14 1 -0.03 -0.03 0.22 -0.12 0.00 -0.19 -0.08 0.01 0.43 15 6 0.00 0.01 0.00 0.07 -0.03 0.04 0.01 -0.01 0.01 16 6 0.00 -0.01 0.00 -0.07 -0.03 -0.04 0.01 0.01 0.01 17 8 -0.01 0.02 -0.02 -0.02 0.01 -0.03 0.01 0.00 0.01 18 8 -0.01 -0.02 -0.02 0.02 0.01 0.03 0.01 0.00 0.01 19 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 20 1 0.02 0.00 0.03 0.00 -0.20 0.00 -0.02 0.00 -0.04 21 1 0.00 0.00 0.00 0.00 -0.17 0.00 -0.01 0.00 0.00 22 1 0.00 -0.02 0.00 0.10 0.26 0.05 0.02 0.02 0.00 23 1 0.00 0.02 0.00 -0.10 0.26 -0.05 0.02 -0.02 0.00 46 47 48 A A A Frequencies -- 1410.5311 1458.0239 1523.1364 Red. masses -- 1.4967 1.2766 1.0745 Frc consts -- 1.7545 1.5989 1.4687 IR Inten -- 0.5744 9.2607 1.1273 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 2 6 -0.02 -0.05 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 3 6 0.02 -0.05 0.00 0.02 0.00 0.01 0.00 0.00 0.01 4 6 0.00 0.04 0.03 0.00 0.00 0.00 0.00 -0.04 0.04 5 1 0.01 -0.16 0.11 0.00 0.01 0.00 -0.29 0.27 0.32 6 1 0.01 -0.16 0.11 0.00 0.01 -0.01 0.32 0.24 0.28 7 1 -0.01 -0.16 -0.11 0.00 0.01 0.00 0.29 0.27 -0.32 8 1 -0.01 -0.16 -0.11 0.00 0.01 0.01 -0.32 0.24 -0.28 9 6 -0.05 0.04 0.03 0.05 0.02 0.01 0.00 0.00 0.00 10 1 0.35 -0.20 -0.07 -0.18 -0.08 -0.03 0.01 0.00 0.00 11 6 0.05 0.04 -0.03 -0.05 0.02 -0.01 0.00 0.00 0.00 12 1 -0.35 -0.20 0.07 0.18 -0.08 0.03 -0.01 0.00 0.00 13 1 -0.05 -0.05 -0.01 -0.05 0.00 0.00 0.00 -0.01 -0.01 14 1 0.05 -0.05 0.01 0.05 0.00 0.00 0.00 -0.01 0.01 15 6 -0.08 0.06 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 16 6 0.08 0.06 0.04 0.01 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 -0.01 -0.03 -0.01 -0.02 0.00 0.00 0.00 18 8 0.00 0.00 0.01 0.03 -0.01 0.02 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.00 0.00 20 1 0.00 -0.08 0.00 0.00 -0.62 0.00 0.00 0.00 0.00 21 1 0.00 -0.01 0.00 0.00 -0.71 0.00 0.00 -0.01 0.00 22 1 -0.20 -0.42 -0.11 -0.01 -0.02 0.00 -0.01 -0.01 0.00 23 1 0.20 -0.42 0.11 0.01 -0.02 0.00 0.01 -0.01 0.00 49 50 51 A A A Frequencies -- 1540.9122 1590.5475 1688.6103 Red. masses -- 1.0979 1.0941 5.7209 Frc consts -- 1.5359 1.6309 9.6112 IR Inten -- 6.4853 4.9008 1.0679 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.05 0.00 -0.01 -0.01 0.00 -0.01 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.00 4 6 0.00 0.04 -0.05 0.00 0.01 -0.01 0.00 0.01 0.01 5 1 -0.29 0.26 0.31 -0.05 0.05 0.04 0.04 -0.01 -0.06 6 1 0.32 0.24 0.27 0.05 0.04 0.05 -0.04 0.00 -0.05 7 1 -0.29 -0.26 0.31 -0.05 -0.05 0.04 0.04 0.01 -0.06 8 1 0.32 -0.24 0.27 0.05 -0.04 0.05 -0.04 0.00 -0.05 9 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 10 1 0.03 0.00 0.00 -0.01 0.00 0.01 -0.04 0.03 0.00 11 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 12 1 0.03 0.00 0.00 -0.01 0.00 0.01 -0.04 -0.03 0.00 13 1 0.01 0.00 -0.03 0.00 0.00 0.00 0.25 -0.07 0.13 14 1 0.01 0.00 -0.03 0.00 0.00 0.00 0.25 0.07 0.13 15 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 0.46 -0.02 16 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 -0.46 -0.02 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 6 0.01 0.00 0.01 -0.07 0.00 -0.05 0.00 0.00 0.00 20 1 -0.02 0.00 -0.11 0.13 0.00 0.67 0.00 0.00 0.00 21 1 -0.11 0.00 -0.02 0.70 0.00 0.07 0.00 0.00 0.00 22 1 0.01 0.00 0.00 0.00 0.00 0.00 0.37 0.12 0.19 23 1 0.01 0.00 0.00 0.00 0.00 0.00 0.37 -0.12 0.19 52 53 54 A A A Frequencies -- 2982.4657 3066.3828 3068.6718 Red. masses -- 1.0700 1.0607 1.0959 Frc consts -- 5.6076 5.8761 6.0801 IR Inten -- 101.7196 16.4749 89.8348 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 0.00 0.00 5 1 0.01 0.00 0.01 0.40 0.16 0.19 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.40 0.17 0.26 0.02 -0.01 -0.01 7 1 0.01 0.00 0.01 -0.40 0.16 -0.19 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.40 0.17 -0.26 0.02 0.01 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 10 1 0.00 0.01 -0.01 0.00 0.03 -0.07 0.00 -0.04 0.10 11 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 12 1 0.00 -0.01 -0.01 0.00 0.03 0.07 0.00 0.04 0.10 13 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 -0.02 0.00 14 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.02 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.07 0.00 0.00 0.00 -0.08 0.00 0.04 20 1 -0.18 0.00 0.07 0.00 0.00 0.00 0.94 0.00 -0.24 21 1 0.14 0.00 -0.97 0.00 0.00 0.00 0.01 0.00 -0.17 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3073.6496 3076.0581 3087.2193 Red. masses -- 1.0873 1.0625 1.0869 Frc consts -- 6.0519 5.9231 6.1033 IR Inten -- 1.7372 33.8554 74.6775 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.01 2 6 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 3 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.01 0.00 0.03 -0.04 0.00 0.01 -0.01 5 1 0.06 0.02 0.03 0.40 0.16 0.19 0.07 0.03 0.04 6 1 -0.06 0.02 0.04 -0.38 0.16 0.24 -0.09 0.04 0.06 7 1 -0.06 0.02 -0.03 0.40 -0.16 0.19 0.07 -0.03 0.04 8 1 0.06 0.02 -0.04 -0.38 -0.16 0.24 -0.09 -0.04 0.06 9 6 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 0.02 -0.05 10 1 0.01 -0.26 0.64 0.00 0.02 -0.04 0.01 -0.24 0.57 11 6 0.00 0.02 0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 12 1 -0.01 -0.26 -0.64 0.00 -0.02 -0.04 0.01 0.24 0.57 13 1 0.00 0.13 0.00 0.00 0.21 0.00 0.00 -0.29 -0.01 14 1 0.00 0.13 0.00 0.00 -0.21 0.00 0.00 0.29 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 1 0.00 0.00 0.00 0.05 0.00 -0.01 -0.14 0.00 0.03 21 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 58 59 60 A A A Frequencies -- 3095.8835 3099.5956 3100.4193 Red. masses -- 1.0860 1.1067 1.0877 Frc consts -- 6.1326 6.2644 6.1603 IR Inten -- 81.2579 0.2025 5.6572 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.07 0.00 0.00 0.00 0.01 0.01 2 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 3 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 4 6 0.00 0.00 0.01 0.07 0.00 0.00 0.00 -0.01 0.01 5 1 0.08 0.03 0.04 0.43 0.18 0.22 -0.11 -0.04 -0.05 6 1 -0.04 0.02 0.03 0.37 -0.17 -0.26 0.09 -0.04 -0.06 7 1 -0.08 0.03 -0.04 -0.43 0.18 -0.22 -0.11 0.04 -0.05 8 1 0.04 0.02 -0.03 -0.37 -0.17 0.26 0.09 0.04 -0.06 9 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 10 1 0.00 0.05 -0.13 0.00 0.00 0.01 0.00 -0.12 0.29 11 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 12 1 0.00 0.05 0.13 0.00 0.00 -0.01 0.00 0.12 0.29 13 1 0.02 0.68 0.01 0.00 -0.03 0.00 0.02 0.60 0.01 14 1 -0.02 0.68 -0.01 0.00 -0.03 0.00 0.02 -0.60 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.04 -0.03 0.02 0.00 0.00 0.00 -0.03 0.03 -0.02 23 1 -0.04 -0.03 -0.02 0.00 0.00 0.00 -0.03 -0.03 -0.02 61 62 63 A A A Frequencies -- 3118.9983 3183.2156 3205.5064 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3381 6.4814 6.6695 IR Inten -- 41.4571 8.3743 31.6005 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.42 0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.38 -0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.42 -0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.38 0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 13 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 14 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 15 6 0.00 0.00 0.00 0.04 0.03 0.02 0.05 0.04 0.02 16 6 0.00 0.00 0.00 -0.04 0.03 -0.02 0.05 -0.04 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.52 -0.39 0.26 -0.52 0.40 -0.26 23 1 0.00 0.00 0.00 -0.52 -0.39 -0.26 -0.52 -0.40 -0.26 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 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 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.270141528.128611667.57709 X 0.99994 0.00000 0.01116 Y 0.00000 1.00000 0.00000 Z -0.01116 0.00000 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09653 0.05668 0.05194 Rotational constants (GHZ): 2.01137 1.18101 1.08225 Zero-point vibrational energy 525845.3 (Joules/Mol) 125.68005 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.62 231.70 340.45 360.23 503.52 (Kelvin) 527.91 571.61 703.80 840.85 893.62 919.16 1031.66 1070.37 1141.61 1147.24 1198.17 1201.71 1252.16 1370.21 1384.83 1387.16 1420.87 1438.07 1474.98 1481.61 1513.87 1534.56 1571.96 1607.78 1637.32 1661.86 1682.43 1713.95 1738.58 1754.42 1825.32 1854.83 1875.38 1907.98 1925.34 1939.74 1975.20 1985.01 2006.33 2010.41 2029.44 2097.77 2191.45 2217.03 2288.44 2429.53 4291.10 4411.84 4415.13 4422.29 4425.76 4441.81 4454.28 4459.62 4460.81 4487.54 4579.93 4612.00 Zero-point correction= 0.200284 (Hartree/Particle) Thermal correction to Energy= 0.208326 Thermal correction to Enthalpy= 0.209270 Thermal correction to Gibbs Free Energy= 0.167570 Sum of electronic and zero-point Energies= -500.384596 Sum of electronic and thermal Energies= -500.376554 Sum of electronic and thermal Enthalpies= -500.375610 Sum of electronic and thermal Free Energies= -500.417310 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.726 33.756 87.765 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.215 Vibrational 128.949 27.794 17.582 Vibration 1 0.606 1.942 3.277 Vibration 2 0.622 1.890 2.538 Vibration 3 0.656 1.785 1.828 Vibration 4 0.663 1.762 1.728 Vibration 5 0.727 1.575 1.166 Vibration 6 0.740 1.540 1.093 Vibration 7 0.764 1.476 0.973 Vibration 8 0.845 1.274 0.686 Vibration 9 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.838243D-77 -77.076630 -177.475499 Total V=0 0.111527D+16 15.047378 34.647869 Vib (Bot) 0.210068D-90 -90.677640 -208.792982 Vib (Bot) 1 0.186970D+01 0.271773 0.625780 Vib (Bot) 2 0.125496D+01 0.098631 0.227105 Vib (Bot) 3 0.829932D+00 -0.080958 -0.186412 Vib (Bot) 4 0.779391D+00 -0.108245 -0.249243 Vib (Bot) 5 0.527203D+00 -0.278022 -0.640170 Vib (Bot) 6 0.497225D+00 -0.303447 -0.698713 Vib (Bot) 7 0.449522D+00 -0.347249 -0.799571 Vib (Bot) 8 0.339202D+00 -0.469542 -1.081161 Vib (Bot) 9 0.259586D+00 -0.585718 -1.348667 Vib (V=0) 0.279491D+02 1.446368 3.330385 Vib (V=0) 1 0.243541D+01 0.386571 0.890113 Vib (V=0) 2 0.185090D+01 0.267383 0.615672 Vib (V=0) 3 0.146891D+01 0.166995 0.384521 Vib (V=0) 4 0.142599D+01 0.154115 0.354864 Vib (V=0) 5 0.122660D+01 0.088702 0.204243 Vib (V=0) 6 0.120515D+01 0.081040 0.186602 Vib (V=0) 7 0.117236D+01 0.069061 0.159020 Vib (V=0) 8 0.110420D+01 0.043048 0.099121 Vib (V=0) 9 0.106337D+01 0.026684 0.061442 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541291D+06 5.733431 13.201713 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000800 0.000060955 0.000023468 2 6 0.000073607 0.000030269 -0.000027698 3 6 0.000073610 -0.000030274 -0.000027689 4 6 0.000000802 -0.000060954 0.000023455 5 1 0.000042873 -0.000008280 -0.000011279 6 1 -0.000009939 -0.000010330 0.000020470 7 1 0.000042875 0.000008281 -0.000011276 8 1 -0.000009941 0.000010332 0.000020471 9 6 -0.000063783 -0.000084594 -0.000028219 10 1 -0.000018706 0.000017293 0.000023559 11 6 -0.000063792 0.000084598 -0.000028208 12 1 -0.000018703 -0.000017290 0.000023561 13 1 -0.000000478 -0.000012869 0.000003585 14 1 -0.000000477 0.000012868 0.000003585 15 6 -0.000070265 0.000050180 0.000039103 16 6 -0.000070273 -0.000050179 0.000039101 17 8 0.000091325 -0.000086417 -0.000062139 18 8 0.000091317 0.000086402 -0.000062151 19 6 -0.000234299 0.000000011 0.000192105 20 1 0.000088631 0.000000003 -0.000031281 21 1 0.000055847 -0.000000003 -0.000114191 22 1 -0.000000516 -0.000008384 -0.000004165 23 1 -0.000000518 0.000008382 -0.000004166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234299 RMS 0.000057626 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000108139 RMS 0.000024335 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 --- 0.00337 0.00353 0.00384 0.01035 0.01352 Eigenvalues --- 0.01988 0.02284 0.02450 0.02762 0.03440 Eigenvalues --- 0.03850 0.04036 0.04109 0.04339 0.04516 Eigenvalues --- 0.04587 0.04915 0.05682 0.06117 0.06571 Eigenvalues --- 0.06856 0.06870 0.07966 0.08249 0.08580 Eigenvalues --- 0.08623 0.08876 0.09556 0.09872 0.10193 Eigenvalues --- 0.10739 0.11117 0.11251 0.11537 0.12615 Eigenvalues --- 0.17425 0.18023 0.19607 0.19862 0.22190 Eigenvalues --- 0.23012 0.23851 0.24770 0.25536 0.26822 Eigenvalues --- 0.27080 0.29637 0.30005 0.31816 0.32080 Eigenvalues --- 0.33358 0.33482 0.33691 0.33889 0.33935 Eigenvalues --- 0.34032 0.34179 0.34438 0.35089 0.35946 Eigenvalues --- 0.36041 0.39402 0.53351 Angle between quadratic step and forces= 42.45 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019882 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 2.93674 0.00003 0.00000 0.00013 0.00013 2.93687 R2 2.93780 -0.00003 0.00000 -0.00027 -0.00027 2.93752 R3 2.06901 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R4 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R5 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R6 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R7 2.86234 -0.00009 0.00000 -0.00034 -0.00034 2.86200 R8 2.93674 0.00003 0.00000 0.00013 0.00013 2.93687 R9 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R10 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R11 2.86234 -0.00009 0.00000 -0.00034 -0.00034 2.86200 R12 2.06901 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R13 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R14 2.06803 -0.00003 0.00000 -0.00008 -0.00008 2.06795 R15 2.93791 0.00007 0.00000 0.00031 0.00031 2.93822 R16 2.69878 -0.00005 0.00000 -0.00025 -0.00025 2.69854 R17 2.06803 -0.00003 0.00000 -0.00008 -0.00008 2.06795 R18 2.69878 -0.00005 0.00000 -0.00025 -0.00025 2.69854 R19 2.53133 0.00002 0.00000 0.00006 0.00006 2.53139 R20 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R21 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R22 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R23 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R24 2.07293 -0.00008 0.00000 -0.00031 -0.00031 2.07263 R25 2.08388 -0.00011 0.00000 -0.00042 -0.00042 2.08345 A1 1.91090 0.00000 0.00000 -0.00001 -0.00001 1.91089 A2 1.90262 -0.00001 0.00000 -0.00012 -0.00012 1.90250 A3 1.90201 0.00001 0.00000 0.00006 0.00006 1.90208 A4 1.94437 0.00002 0.00000 0.00019 0.00019 1.94456 A5 1.93617 0.00000 0.00000 0.00012 0.00012 1.93630 A6 1.86672 -0.00001 0.00000 -0.00026 -0.00026 1.86646 A7 1.89980 0.00003 0.00000 0.00015 0.00015 1.89995 A8 1.93284 0.00000 0.00000 -0.00011 -0.00011 1.93273 A9 1.88605 -0.00002 0.00000 0.00002 0.00002 1.88607 A10 1.91867 -0.00001 0.00000 -0.00005 -0.00005 1.91862 A11 1.85614 0.00000 0.00000 -0.00003 -0.00003 1.85611 A12 1.96766 0.00000 0.00000 0.00004 0.00004 1.96770 A13 1.89980 0.00003 0.00000 0.00015 0.00015 1.89995 A14 1.93284 0.00000 0.00000 -0.00011 -0.00011 1.93273 A15 1.88605 -0.00002 0.00000 0.00002 0.00002 1.88607 A16 1.91867 -0.00001 0.00000 -0.00005 -0.00005 1.91862 A17 1.85614 0.00000 0.00000 -0.00003 -0.00003 1.85611 A18 1.96766 0.00000 0.00000 0.00004 0.00004 1.96770 A19 1.91090 0.00000 0.00000 -0.00001 -0.00001 1.91089 A20 1.94437 0.00002 0.00000 0.00019 0.00019 1.94456 A21 1.93617 0.00000 0.00000 0.00012 0.00012 1.93630 A22 1.90262 -0.00001 0.00000 -0.00012 -0.00012 1.90250 A23 1.90201 0.00001 0.00000 0.00006 0.00006 1.90208 A24 1.86672 -0.00001 0.00000 -0.00026 -0.00026 1.86646 A25 1.91026 0.00001 0.00000 0.00004 0.00004 1.91030 A26 1.91154 -0.00002 0.00000 -0.00012 -0.00012 1.91142 A27 1.98811 0.00000 0.00000 0.00014 0.00014 1.98825 A28 1.95312 0.00000 0.00000 -0.00010 -0.00010 1.95302 A29 1.86935 -0.00002 0.00000 -0.00003 -0.00003 1.86932 A30 1.83107 0.00002 0.00000 0.00006 0.00006 1.83113 A31 1.91154 -0.00002 0.00000 -0.00012 -0.00012 1.91142 A32 1.91026 0.00001 0.00000 0.00004 0.00004 1.91030 A33 1.98811 0.00000 0.00000 0.00014 0.00014 1.98825 A34 1.95312 0.00000 0.00000 -0.00010 -0.00010 1.95302 A35 1.83107 0.00002 0.00000 0.00006 0.00006 1.83113 A36 1.86935 -0.00002 0.00000 -0.00003 -0.00003 1.86932 A37 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A38 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A39 2.16223 0.00000 0.00000 0.00001 0.00001 2.16225 A40 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A41 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A42 2.16223 0.00000 0.00000 0.00001 0.00001 2.16225 A43 1.90404 -0.00001 0.00000 -0.00003 -0.00003 1.90401 A44 1.90404 -0.00001 0.00000 -0.00003 -0.00003 1.90401 A45 1.89037 0.00000 0.00000 -0.00009 -0.00009 1.89027 A46 1.90354 0.00000 0.00000 -0.00013 -0.00013 1.90341 A47 1.92863 -0.00002 0.00000 -0.00025 -0.00025 1.92838 A48 1.90354 0.00000 0.00000 -0.00013 -0.00013 1.90341 A49 1.92863 -0.00002 0.00000 -0.00025 -0.00025 1.92838 A50 1.90875 0.00006 0.00000 0.00084 0.00084 1.90958 D1 -1.05251 -0.00001 0.00000 -0.00006 -0.00006 -1.05257 D2 3.11946 -0.00001 0.00000 -0.00002 -0.00002 3.11944 D3 0.95637 0.00000 0.00000 -0.00001 -0.00001 0.95636 D4 1.07852 0.00001 0.00000 0.00010 0.00010 1.07861 D5 -1.03270 0.00000 0.00000 0.00014 0.00014 -1.03256 D6 3.08739 0.00001 0.00000 0.00015 0.00015 3.08754 D7 3.11013 -0.00001 0.00000 -0.00025 -0.00025 3.10988 D8 0.99891 -0.00001 0.00000 -0.00021 -0.00021 0.99870 D9 -1.16419 0.00000 0.00000 -0.00019 -0.00019 -1.16438 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.10583 0.00000 0.00000 -0.00003 -0.00003 2.10580 D12 -2.09983 -0.00001 0.00000 -0.00015 -0.00015 -2.09998 D13 -2.10583 0.00000 0.00000 0.00003 0.00003 -2.10580 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.07753 -0.00001 0.00000 -0.00012 -0.00012 2.07740 D16 2.09983 0.00001 0.00000 0.00015 0.00015 2.09998 D17 -2.07753 0.00001 0.00000 0.00012 0.00012 -2.07740 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -3.08309 -0.00001 0.00000 -0.00018 -0.00018 -3.08327 D20 1.05290 -0.00001 0.00000 -0.00001 -0.00001 1.05290 D21 -0.99125 -0.00002 0.00000 -0.00009 -0.00009 -0.99134 D22 -0.96320 0.00000 0.00000 -0.00026 -0.00026 -0.96346 D23 -3.11039 0.00000 0.00000 -0.00009 -0.00009 -3.11048 D24 1.12864 -0.00001 0.00000 -0.00017 -0.00017 1.12847 D25 1.17194 -0.00001 0.00000 -0.00026 -0.00026 1.17167 D26 -0.97526 0.00000 0.00000 -0.00009 -0.00009 -0.97534 D27 -3.01941 -0.00001 0.00000 -0.00017 -0.00017 -3.01958 D28 -1.00827 -0.00001 0.00000 0.00000 0.00000 -1.00827 D29 2.11826 -0.00001 0.00000 0.00013 0.00013 2.11840 D30 1.02911 0.00002 0.00000 0.00017 0.00017 1.02928 D31 -2.12754 0.00002 0.00000 0.00030 0.00030 -2.12724 D32 3.13293 0.00000 0.00000 0.00011 0.00011 3.13305 D33 -0.02371 0.00000 0.00000 0.00024 0.00024 -0.02348 D34 1.05251 0.00001 0.00000 0.00006 0.00006 1.05257 D35 -1.07852 -0.00001 0.00000 -0.00010 -0.00010 -1.07861 D36 -3.11013 0.00001 0.00000 0.00025 0.00025 -3.10988 D37 -3.11946 0.00001 0.00000 0.00002 0.00002 -3.11944 D38 1.03270 0.00000 0.00000 -0.00014 -0.00014 1.03256 D39 -0.99891 0.00001 0.00000 0.00021 0.00021 -0.99870 D40 -0.95637 0.00000 0.00000 0.00001 0.00001 -0.95636 D41 -3.08739 -0.00001 0.00000 -0.00015 -0.00015 -3.08754 D42 1.16419 0.00000 0.00000 0.00019 0.00019 1.16438 D43 -1.05290 0.00001 0.00000 0.00001 0.00001 -1.05290 D44 3.08309 0.00001 0.00000 0.00018 0.00018 3.08327 D45 0.99125 0.00002 0.00000 0.00009 0.00009 0.99134 D46 3.11039 0.00000 0.00000 0.00009 0.00009 3.11048 D47 0.96320 0.00000 0.00000 0.00026 0.00026 0.96346 D48 -1.12864 0.00001 0.00000 0.00017 0.00017 -1.12847 D49 0.97525 0.00000 0.00000 0.00009 0.00009 0.97534 D50 -1.17194 0.00001 0.00000 0.00027 0.00027 -1.17167 D51 3.01941 0.00001 0.00000 0.00017 0.00017 3.01958 D52 1.00827 0.00001 0.00000 0.00000 0.00000 1.00827 D53 -2.11826 0.00001 0.00000 -0.00013 -0.00013 -2.11840 D54 -1.02911 -0.00002 0.00000 -0.00017 -0.00017 -1.02928 D55 2.12754 -0.00002 0.00000 -0.00030 -0.00030 2.12724 D56 -3.13293 0.00000 0.00000 -0.00011 -0.00011 -3.13305 D57 0.02371 0.00000 0.00000 -0.00024 -0.00024 0.02348 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.12159 0.00000 0.00000 -0.00010 -0.00010 2.12149 D60 -2.14058 0.00000 0.00000 -0.00014 -0.00014 -2.14072 D61 -2.12159 0.00000 0.00000 0.00010 0.00010 -2.12149 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.02102 -0.00001 0.00000 -0.00004 -0.00004 2.02097 D64 2.14058 0.00000 0.00000 0.00014 0.00014 2.14072 D65 -2.02102 0.00001 0.00000 0.00004 0.00004 -2.02097 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 1.88927 0.00000 0.00000 -0.00009 -0.00009 1.88918 D68 -2.27914 0.00000 0.00000 0.00003 0.00003 -2.27911 D69 -0.20094 0.00001 0.00000 -0.00006 -0.00006 -0.20100 D70 -1.88927 0.00000 0.00000 0.00009 0.00009 -1.88918 D71 0.20094 -0.00001 0.00000 0.00006 0.00006 0.20100 D72 2.27914 0.00000 0.00000 -0.00003 -0.00003 2.27911 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 -3.12616 0.00000 0.00000 -0.00013 -0.00013 -3.12629 D75 3.12616 0.00000 0.00000 0.00013 0.00013 3.12629 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.33562 -0.00001 0.00000 0.00008 0.00008 0.33570 D78 2.40523 -0.00002 0.00000 -0.00020 -0.00020 2.40503 D79 -1.77923 0.00003 0.00000 0.00060 0.00060 -1.77863 D80 -0.33562 0.00001 0.00000 -0.00008 -0.00008 -0.33570 D81 -2.40523 0.00002 0.00000 0.00020 0.00020 -2.40503 D82 1.77923 -0.00003 0.00000 -0.00060 -0.00060 1.77863 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000868 0.001800 YES RMS Displacement 0.000199 0.001200 YES Predicted change in Energy=-2.496396D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5541 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5546 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0949 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0945 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5512 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0941 -DE/DX = 0.0 ! ! R7 R(2,16) 1.5147 -DE/DX = -0.0001 ! ! R8 R(3,4) 1.5541 -DE/DX = 0.0 ! ! R9 R(3,11) 1.5512 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0941 -DE/DX = 0.0 ! ! R11 R(3,15) 1.5147 -DE/DX = -0.0001 ! ! R12 R(4,7) 1.0949 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0945 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0944 -DE/DX = 0.0 ! ! R15 R(9,11) 1.5547 -DE/DX = 0.0001 ! ! R16 R(9,17) 1.4281 -DE/DX = -0.0001 ! ! R17 R(11,12) 1.0944 -DE/DX = 0.0 ! ! R18 R(11,18) 1.4281 -DE/DX = -0.0001 ! ! R19 R(15,16) 1.3395 -DE/DX = 0.0 ! ! R20 R(15,23) 1.0869 -DE/DX = 0.0 ! ! R21 R(16,22) 1.0869 -DE/DX = 0.0 ! ! R22 R(17,19) 1.4124 -DE/DX = 0.0001 ! ! R23 R(18,19) 1.4124 -DE/DX = 0.0001 ! ! R24 R(19,20) 1.0969 -DE/DX = -0.0001 ! ! R25 R(19,21) 1.1027 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 109.4865 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.0123 -DE/DX = 0.0 ! ! A3 A(2,1,6) 108.9774 -DE/DX = 0.0 ! ! A4 A(4,1,5) 111.404 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.9345 -DE/DX = 0.0 ! ! A6 A(5,1,6) 106.9554 -DE/DX = 0.0 ! ! A7 A(1,2,9) 108.8505 -DE/DX = 0.0 ! ! A8 A(1,2,14) 110.7438 -DE/DX = 0.0 ! ! A9 A(1,2,16) 108.0625 -DE/DX = 0.0 ! ! A10 A(9,2,14) 109.9317 -DE/DX = 0.0 ! ! A11 A(9,2,16) 106.3487 -DE/DX = 0.0 ! ! A12 A(14,2,16) 112.7389 -DE/DX = 0.0 ! ! A13 A(4,3,11) 108.8505 -DE/DX = 0.0 ! ! A14 A(4,3,13) 110.7438 -DE/DX = 0.0 ! ! A15 A(4,3,15) 108.0625 -DE/DX = 0.0 ! ! A16 A(11,3,13) 109.9317 -DE/DX = 0.0 ! ! A17 A(11,3,15) 106.3487 -DE/DX = 0.0 ! ! A18 A(13,3,15) 112.7389 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.4865 -DE/DX = 0.0 ! ! A20 A(1,4,7) 111.404 -DE/DX = 0.0 ! ! A21 A(1,4,8) 110.9345 -DE/DX = 0.0 ! ! A22 A(3,4,7) 109.0123 -DE/DX = 0.0 ! ! A23 A(3,4,8) 108.9774 -DE/DX = 0.0 ! ! A24 A(7,4,8) 106.9554 -DE/DX = 0.0 ! ! A25 A(2,9,10) 109.4498 -DE/DX = 0.0 ! ! A26 A(2,9,11) 109.5233 -DE/DX = 0.0 ! ! A27 A(2,9,17) 113.9103 -DE/DX = 0.0 ! ! A28 A(10,9,11) 111.9057 -DE/DX = 0.0 ! ! A29 A(10,9,17) 107.1058 -DE/DX = 0.0 ! ! A30 A(11,9,17) 104.9126 -DE/DX = 0.0 ! ! A31 A(3,11,9) 109.5233 -DE/DX = 0.0 ! ! A32 A(3,11,12) 109.4498 -DE/DX = 0.0 ! ! A33 A(3,11,18) 113.9103 -DE/DX = 0.0 ! ! A34 A(9,11,12) 111.9057 -DE/DX = 0.0 ! ! A35 A(9,11,18) 104.9126 -DE/DX = 0.0 ! ! A36 A(12,11,18) 107.1058 -DE/DX = 0.0 ! ! A37 A(3,15,16) 114.4097 -DE/DX = 0.0 ! ! A38 A(3,15,23) 121.6974 -DE/DX = 0.0 ! ! A39 A(16,15,23) 123.8868 -DE/DX = 0.0 ! ! A40 A(2,16,15) 114.4097 -DE/DX = 0.0 ! ! A41 A(2,16,22) 121.6974 -DE/DX = 0.0 ! ! A42 A(15,16,22) 123.8868 -DE/DX = 0.0 ! ! A43 A(9,17,19) 109.0935 -DE/DX = 0.0 ! ! A44 A(11,18,19) 109.0935 -DE/DX = 0.0 ! ! A45 A(17,19,18) 108.31 -DE/DX = 0.0 ! ! A46 A(17,19,20) 109.0648 -DE/DX = 0.0 ! ! A47 A(17,19,21) 110.5022 -DE/DX = 0.0 ! ! A48 A(18,19,20) 109.0648 -DE/DX = 0.0 ! ! A49 A(18,19,21) 110.5022 -DE/DX = 0.0 ! ! A50 A(20,19,21) 109.3632 -DE/DX = 0.0001 ! ! D1 D(4,1,2,9) -60.3041 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 178.7319 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 54.7957 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 61.7945 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -59.1694 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) 176.8944 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) 178.1972 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 57.2332 -DE/DX = 0.0 ! ! D9 D(6,1,2,16) -66.703 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 120.655 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -120.3115 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -120.655 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) 0.0 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 119.0335 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 120.3115 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -119.0335 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.0 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -176.6479 -DE/DX = 0.0 ! ! D20 D(1,2,9,11) 60.327 -DE/DX = 0.0 ! ! D21 D(1,2,9,17) -56.7945 -DE/DX = 0.0 ! ! D22 D(14,2,9,10) -55.1872 -DE/DX = 0.0 ! ! D23 D(14,2,9,11) -178.2123 -DE/DX = 0.0 ! ! D24 D(14,2,9,17) 64.6662 -DE/DX = 0.0 ! ! D25 D(16,2,9,10) 67.1471 -DE/DX = 0.0 ! ! D26 D(16,2,9,11) -55.878 -DE/DX = 0.0 ! ! D27 D(16,2,9,17) -172.9994 -DE/DX = 0.0 ! ! D28 D(1,2,16,15) -57.7697 -DE/DX = 0.0 ! ! D29 D(1,2,16,22) 121.3676 -DE/DX = 0.0 ! ! D30 D(9,2,16,15) 58.9634 -DE/DX = 0.0 ! ! D31 D(9,2,16,22) -121.8992 -DE/DX = 0.0 ! ! D32 D(14,2,16,15) 179.5039 -DE/DX = 0.0 ! ! D33 D(14,2,16,22) -1.3588 -DE/DX = 0.0 ! ! D34 D(11,3,4,1) 60.3041 -DE/DX = 0.0 ! ! D35 D(11,3,4,7) -61.7945 -DE/DX = 0.0 ! ! D36 D(11,3,4,8) -178.1972 -DE/DX = 0.0 ! ! D37 D(13,3,4,1) -178.7319 -DE/DX = 0.0 ! ! D38 D(13,3,4,7) 59.1694 -DE/DX = 0.0 ! ! D39 D(13,3,4,8) -57.2332 -DE/DX = 0.0 ! ! D40 D(15,3,4,1) -54.7957 -DE/DX = 0.0 ! ! D41 D(15,3,4,7) -176.8944 -DE/DX = 0.0 ! ! D42 D(15,3,4,8) 66.703 -DE/DX = 0.0 ! ! D43 D(4,3,11,9) -60.327 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 176.6479 -DE/DX = 0.0 ! ! D45 D(4,3,11,18) 56.7944 -DE/DX = 0.0 ! ! D46 D(13,3,11,9) 178.2123 -DE/DX = 0.0 ! ! D47 D(13,3,11,12) 55.1872 -DE/DX = 0.0 ! ! D48 D(13,3,11,18) -64.6663 -DE/DX = 0.0 ! ! D49 D(15,3,11,9) 55.878 -DE/DX = 0.0 ! ! D50 D(15,3,11,12) -67.1471 -DE/DX = 0.0 ! ! D51 D(15,3,11,18) 172.9994 -DE/DX = 0.0 ! ! D52 D(4,3,15,16) 57.7697 -DE/DX = 0.0 ! ! D53 D(4,3,15,23) -121.3676 -DE/DX = 0.0 ! ! D54 D(11,3,15,16) -58.9634 -DE/DX = 0.0 ! ! D55 D(11,3,15,23) 121.8992 -DE/DX = 0.0 ! ! D56 D(13,3,15,16) -179.5039 -DE/DX = 0.0 ! ! D57 D(13,3,15,23) 1.3588 -DE/DX = 0.0 ! ! D58 D(2,9,11,3) 0.0 -DE/DX = 0.0 ! ! D59 D(2,9,11,12) 121.5582 -DE/DX = 0.0 ! ! D60 D(2,9,11,18) -122.646 -DE/DX = 0.0 ! ! D61 D(10,9,11,3) -121.5582 -DE/DX = 0.0 ! ! D62 D(10,9,11,12) 0.0 -DE/DX = 0.0 ! ! D63 D(10,9,11,18) 115.7958 -DE/DX = 0.0 ! ! D64 D(17,9,11,3) 122.646 -DE/DX = 0.0 ! ! D65 D(17,9,11,12) -115.7958 -DE/DX = 0.0 ! ! D66 D(17,9,11,18) 0.0 -DE/DX = 0.0 ! ! D67 D(2,9,17,19) 108.2474 -DE/DX = 0.0 ! ! D68 D(10,9,17,19) -130.5852 -DE/DX = 0.0 ! ! D69 D(11,9,17,19) -11.513 -DE/DX = 0.0 ! ! D70 D(3,11,18,19) -108.2474 -DE/DX = 0.0 ! ! D71 D(9,11,18,19) 11.513 -DE/DX = 0.0 ! ! D72 D(12,11,18,19) 130.5852 -DE/DX = 0.0 ! ! D73 D(3,15,16,2) 0.0 -DE/DX = 0.0 ! ! D74 D(3,15,16,22) -179.1158 -DE/DX = 0.0 ! ! D75 D(23,15,16,2) 179.1158 -DE/DX = 0.0 ! ! D76 D(23,15,16,22) 0.0 -DE/DX = 0.0 ! ! D77 D(9,17,19,18) 19.2296 -DE/DX = 0.0 ! ! D78 D(9,17,19,20) 137.8096 -DE/DX = 0.0 ! ! D79 D(9,17,19,21) -101.9422 -DE/DX = 0.0 ! ! D80 D(11,18,19,17) -19.2296 -DE/DX = 0.0 ! ! D81 D(11,18,19,20) -137.8096 -DE/DX = 0.0 ! ! 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AND HE USED TO SAY BEFORE HE DIED, HAVING SPENT HIS WHOLE LIFE IN VAINLY SEARCHING AFTER THE PHILOSOPHER'S STONE, THAT IF HE HAD A MORTAL ENEMY HE DID NOT DARE TO ENCOUNTER OPENLY, HE WOULD ADVISE HIM ABOVE ALL THINGS TO GIVE HIMSELF UP TO THE STUDY AND PRACTICE OF ALCHEMY. -- NICOLAS LEMERY, M.D. "A COURSE OF CHYMISTRY", WALTER KETTILBY, LONDON, 1686 Job cpu time: 0 days 0 hours 19 minutes 51.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 01 13:11:29 2017.