Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6400. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-Mar-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Cyclohexadiene and di oxole\CP2215_endo_B3LYP_product.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,noeigen) freq b3lyp/6-31g(d) geom=connectivity integral= grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,11=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=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,11=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; 1/11=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.5016 0.46326 0. C -0.18866 0.99233 -0.64248 C -0.18865 2.53888 -0.64252 C -1.50157 3.06801 -0.00005 C -1.61777 2.43634 1.37135 C -1.61779 1.09498 1.37137 H -1.51836 -0.6428 0.04577 H 0.67583 0.60973 -0.07144 H 0.67586 2.92151 -0.07152 H -1.5183 4.17407 0.04568 H -1.69121 3.07524 2.23674 H -1.69124 0.45611 2.23678 H -0.07797 0.60019 -1.66719 H -0.07797 2.93097 -1.66725 C -4.55222 1.76564 0.2486 C -2.65772 0.98632 -0.89582 C -2.65772 2.54495 -0.89583 H -4.33119 1.76563 1.32587 H -2.63927 0.53207 -1.9042 H -2.63929 2.99918 -1.90422 H -5.61639 1.76565 -0.02551 O -3.95036 2.91798 -0.37129 O -3.95038 0.6133 -0.3713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5545 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5143 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1071 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.5533 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5466 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1045 calculate D2E/DX2 analytically ! ! R7 R(2,13) 1.1028 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5545 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.1045 calculate D2E/DX2 analytically ! ! R10 R(3,14) 1.1028 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5143 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.1071 calculate D2E/DX2 analytically ! ! R13 R(4,17) 1.5533 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.3414 calculate D2E/DX2 analytically ! ! R15 R(5,11) 1.0782 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0782 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0997 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.0989 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4403 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4403 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.5586 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.1061 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.444 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.1061 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.444 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 107.2837 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 111.7087 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 106.0021 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 112.2195 calculate D2E/DX2 analytically ! ! A5 A(6,1,16) 108.9469 calculate D2E/DX2 analytically ! ! A6 A(7,1,16) 110.4256 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.899 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 109.2386 calculate D2E/DX2 analytically ! ! A9 A(1,2,13) 110.3528 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 110.2691 calculate D2E/DX2 analytically ! ! A11 A(3,2,13) 110.8291 calculate D2E/DX2 analytically ! ! A12 A(8,2,13) 106.1816 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 109.8992 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 110.269 calculate D2E/DX2 analytically ! ! A15 A(2,3,14) 110.829 calculate D2E/DX2 analytically ! ! A16 A(4,3,9) 109.2386 calculate D2E/DX2 analytically ! ! A17 A(4,3,14) 110.3528 calculate D2E/DX2 analytically ! ! A18 A(9,3,14) 106.1815 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 107.2839 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 111.7086 calculate D2E/DX2 analytically ! ! A21 A(3,4,17) 106.0022 calculate D2E/DX2 analytically ! ! A22 A(5,4,10) 112.2196 calculate D2E/DX2 analytically ! ! A23 A(5,4,17) 108.9466 calculate D2E/DX2 analytically ! ! A24 A(10,4,17) 110.4256 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 114.6543 calculate D2E/DX2 analytically ! ! A26 A(4,5,11) 119.0068 calculate D2E/DX2 analytically ! ! A27 A(6,5,11) 126.3389 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 114.6544 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 119.0067 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 126.3388 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 116.0387 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 109.7323 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 109.7325 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 107.2962 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 107.2962 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 106.2765 calculate D2E/DX2 analytically ! ! A37 A(1,16,17) 109.6786 calculate D2E/DX2 analytically ! ! A38 A(1,16,19) 112.0279 calculate D2E/DX2 analytically ! ! A39 A(1,16,23) 111.7041 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 114.2462 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 104.9705 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 103.8858 calculate D2E/DX2 analytically ! ! A43 A(4,17,16) 109.6785 calculate D2E/DX2 analytically ! ! A44 A(4,17,20) 112.028 calculate D2E/DX2 analytically ! ! A45 A(4,17,22) 111.7039 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 114.2462 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 104.9705 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 103.8859 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 108.8887 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 108.8885 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -54.7439 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 66.3569 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,13) -177.2656 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -178.1211 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -57.0204 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,13) 59.3571 calculate D2E/DX2 analytically ! ! D7 D(16,1,2,3) 61.5508 calculate D2E/DX2 analytically ! ! D8 D(16,1,2,8) -177.3484 calculate D2E/DX2 analytically ! ! D9 D(16,1,2,13) -60.971 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 57.654 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) -122.3534 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,5) -179.2833 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,12) 0.7093 calculate D2E/DX2 analytically ! ! D14 D(16,1,6,5) -56.6805 calculate D2E/DX2 analytically ! ! D15 D(16,1,6,12) 123.312 calculate D2E/DX2 analytically ! ! D16 D(2,1,16,17) -61.4061 calculate D2E/DX2 analytically ! ! D17 D(2,1,16,19) 66.558 calculate D2E/DX2 analytically ! ! D18 D(2,1,16,23) -177.3586 calculate D2E/DX2 analytically ! ! D19 D(6,1,16,17) 53.7594 calculate D2E/DX2 analytically ! ! D20 D(6,1,16,19) -178.2765 calculate D2E/DX2 analytically ! ! D21 D(6,1,16,23) -62.193 calculate D2E/DX2 analytically ! ! D22 D(7,1,16,17) 177.4348 calculate D2E/DX2 analytically ! ! D23 D(7,1,16,19) -54.6011 calculate D2E/DX2 analytically ! ! D24 D(7,1,16,23) 61.4823 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 0.0009 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,9) 120.4808 calculate D2E/DX2 analytically ! ! D27 D(1,2,3,14) -122.2387 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,4) -120.4788 calculate D2E/DX2 analytically ! ! D29 D(8,2,3,9) 0.0011 calculate D2E/DX2 analytically ! ! D30 D(8,2,3,14) 117.2816 calculate D2E/DX2 analytically ! ! D31 D(13,2,3,4) 122.2405 calculate D2E/DX2 analytically ! ! D32 D(13,2,3,9) -117.2796 calculate D2E/DX2 analytically ! ! D33 D(13,2,3,14) 0.0009 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,5) 54.7427 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,10) 178.1201 calculate D2E/DX2 analytically ! ! D36 D(2,3,4,17) -61.5518 calculate D2E/DX2 analytically ! ! D37 D(9,3,4,5) -66.3582 calculate D2E/DX2 analytically ! ! D38 D(9,3,4,10) 57.0192 calculate D2E/DX2 analytically ! ! D39 D(9,3,4,17) 177.3473 calculate D2E/DX2 analytically ! ! D40 D(14,3,4,5) 177.2644 calculate D2E/DX2 analytically ! ! D41 D(14,3,4,10) -59.3582 calculate D2E/DX2 analytically ! ! D42 D(14,3,4,17) 60.9699 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,6) -57.6541 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,11) 122.3536 calculate D2E/DX2 analytically ! ! D45 D(10,4,5,6) 179.283 calculate D2E/DX2 analytically ! ! D46 D(10,4,5,11) -0.7092 calculate D2E/DX2 analytically ! ! D47 D(17,4,5,6) 56.6805 calculate D2E/DX2 analytically ! ! D48 D(17,4,5,11) -123.3118 calculate D2E/DX2 analytically ! ! D49 D(3,4,17,16) 61.4045 calculate D2E/DX2 analytically ! ! D50 D(3,4,17,20) -66.5597 calculate D2E/DX2 analytically ! ! D51 D(3,4,17,22) 177.3568 calculate D2E/DX2 analytically ! ! D52 D(5,4,17,16) -53.7612 calculate D2E/DX2 analytically ! ! D53 D(5,4,17,20) 178.2746 calculate D2E/DX2 analytically ! ! D54 D(5,4,17,22) 62.1911 calculate D2E/DX2 analytically ! ! D55 D(10,4,17,16) -177.4364 calculate D2E/DX2 analytically ! ! D56 D(10,4,17,20) 54.5994 calculate D2E/DX2 analytically ! ! D57 D(10,4,17,22) -61.4841 calculate D2E/DX2 analytically ! ! D58 D(4,5,6,1) 0.0003 calculate D2E/DX2 analytically ! ! D59 D(4,5,6,12) -179.9916 calculate D2E/DX2 analytically ! ! D60 D(11,5,6,1) 179.9919 calculate D2E/DX2 analytically ! ! D61 D(11,5,6,12) 0.0001 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 94.29 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -138.8298 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) -24.2907 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -94.2888 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 138.8308 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) 24.2917 calculate D2E/DX2 analytically ! ! D68 D(1,16,17,4) 0.0012 calculate D2E/DX2 analytically ! ! D69 D(1,16,17,20) 126.723 calculate D2E/DX2 analytically ! ! D70 D(1,16,17,22) -120.1428 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,4) -126.7204 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) 0.0013 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) 113.1355 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,4) 120.1455 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) -113.1327 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) 0.0015 calculate D2E/DX2 analytically ! ! D77 D(1,16,23,15) 103.9889 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) -14.8014 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) -135.0654 calculate D2E/DX2 analytically ! ! D80 D(4,17,22,15) -103.9912 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) 14.7989 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) 135.063 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 -1.501597 0.463259 0.000000 2 6 0 -0.188657 0.992333 -0.642480 3 6 0 -0.188647 2.538883 -0.642519 4 6 0 -1.501568 3.068011 -0.000046 5 6 0 -1.617767 2.436339 1.371350 6 6 0 -1.617786 1.094984 1.371373 7 1 0 -1.518356 -0.642803 0.045771 8 1 0 0.675834 0.609727 -0.071443 9 1 0 0.675860 2.921506 -0.071517 10 1 0 -1.518299 4.174075 0.045684 11 1 0 -1.691206 3.075245 2.236736 12 1 0 -1.691244 0.456110 2.236781 13 1 0 -0.077965 0.600188 -1.667189 14 1 0 -0.077966 2.930973 -1.667251 15 6 0 -4.552220 1.765642 0.248597 16 6 0 -2.657723 0.986316 -0.895820 17 6 0 -2.657717 2.544949 -0.895833 18 1 0 -4.331189 1.765635 1.325869 19 1 0 -2.639272 0.532070 -1.904198 20 1 0 -2.639286 2.999178 -1.904218 21 1 0 -5.616391 1.765653 -0.025505 22 8 0 -3.950356 2.917981 -0.371286 23 8 0 -3.950377 0.613303 -0.371301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554513 0.000000 3 C 2.538677 1.546550 0.000000 4 C 2.604752 2.538680 1.554513 0.000000 5 C 2.405648 2.860598 2.471552 1.514344 0.000000 6 C 1.514345 2.471548 2.860602 2.405646 1.341355 7 H 1.107135 2.217083 3.516389 3.711135 3.353827 8 H 2.183521 1.104452 2.189771 3.284713 3.267839 9 H 3.284724 2.189771 1.104453 2.183521 2.752813 10 H 3.711135 3.516390 2.217082 1.107135 2.187924 11 H 3.444040 3.858246 3.291729 2.244818 1.078187 12 H 2.244818 3.291724 3.858252 3.444038 2.162331 13 H 2.196588 1.102751 2.195618 3.300933 3.869775 14 H 3.300919 2.195617 1.102751 2.196587 3.442201 15 C 3.326305 4.520255 4.520261 3.326329 3.212697 16 C 1.553290 2.482036 2.927621 2.544123 2.885158 17 C 2.544123 2.927638 2.482038 1.553290 2.496680 18 H 3.385366 4.651125 4.651142 3.385408 2.795455 19 H 2.219236 2.794510 3.409501 3.369149 3.924147 20 H 3.369164 3.409544 2.794528 2.219237 3.477015 21 H 4.316064 5.517153 5.517155 4.316081 4.288358 22 O 3.487110 4.234625 3.790480 2.481308 2.951225 23 O 2.481310 3.790480 4.234623 3.487132 3.435311 6 7 8 9 10 6 C 0.000000 7 H 2.187924 0.000000 8 H 2.752796 2.529237 0.000000 9 H 3.267863 4.187199 2.311779 0.000000 10 H 3.353826 4.816878 4.187185 2.529229 0.000000 11 H 2.162331 4.319038 4.124239 3.309784 2.457241 12 H 1.078187 2.457239 3.309767 4.124269 4.319037 13 H 3.442199 2.560075 1.764854 2.915980 4.216772 14 H 3.869772 4.216757 2.915991 1.764854 2.560080 15 C 3.212680 3.878927 5.363871 5.363890 3.878969 16 C 2.496686 2.199723 3.454565 3.941727 3.513762 17 C 2.885148 3.513762 3.941734 3.454566 2.199723 18 H 2.795425 3.918068 5.325306 5.325342 3.918138 19 H 3.477020 2.537550 3.788793 4.478641 4.280516 20 H 3.924145 4.280533 4.478678 3.788802 2.537541 21 H 4.288345 4.753907 6.397685 6.397698 4.753938 22 O 3.435267 4.332175 5.178762 4.635919 2.768851 23 O 2.951256 2.768840 4.635920 5.178778 4.332202 11 12 13 14 15 11 H 0.000000 12 H 2.619135 0.000000 13 H 4.895823 4.226631 0.000000 14 H 4.226638 4.895823 2.330785 0.000000 15 C 3.721983 3.721953 5.004745 5.004740 0.000000 16 C 3.887247 3.320902 2.720157 3.321437 2.346520 17 C 3.320895 3.887234 3.321476 2.720150 2.346525 18 H 3.084521 3.084465 5.329782 5.329792 1.099713 19 H 4.951152 4.248792 2.573151 3.517267 3.132985 20 H 4.248781 4.951146 3.517343 2.573163 3.132976 21 H 4.715914 4.715890 5.893013 5.893000 1.098905 22 O 3.454022 4.238680 4.695417 4.083515 1.440271 23 O 4.238734 3.454053 4.083512 4.695386 1.440269 16 17 18 19 20 16 C 0.000000 17 C 1.558633 0.000000 18 H 2.888551 2.888563 0.000000 19 H 1.106122 2.251404 3.849363 0.000000 20 H 2.251404 1.106121 3.849367 2.467108 0.000000 21 H 3.180964 3.180963 1.864928 3.730208 3.730188 22 O 2.382722 1.444028 2.086449 3.124313 2.018757 23 O 1.444027 2.382721 2.086450 2.018754 3.124291 21 22 23 21 H 0.000000 22 O 2.055018 0.000000 23 O 2.055015 2.304678 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 -0.724292 1.302374 0.099182 2 6 0 -2.040020 0.773298 -0.537565 3 6 0 -2.040026 -0.773252 -0.537608 4 6 0 -0.724312 -1.302378 0.099129 5 6 0 -0.602133 -0.670709 1.470007 6 6 0 -0.602119 0.670646 1.470033 7 1 0 -0.707336 2.408436 0.144882 8 1 0 -2.902013 1.155899 0.037239 9 1 0 -2.902032 -1.155880 0.037159 10 1 0 -0.707379 -2.408442 0.144783 11 1 0 -0.524918 -1.309617 2.335063 12 1 0 -0.524888 1.309518 2.335114 13 1 0 -2.155183 1.165445 -1.561781 14 1 0 -2.155175 -1.165340 -1.561849 15 6 0 2.327391 0.000000 0.334464 16 6 0 0.427917 0.779323 -0.801675 17 6 0 0.427916 -0.779310 -0.801692 18 1 0 2.111062 0.000004 1.412690 19 1 0 0.405065 1.233571 -1.809962 20 1 0 0.405087 -1.233537 -1.809988 21 1 0 3.390356 -0.000007 0.055722 22 8 0 1.722832 -1.152339 -0.282790 23 8 0 1.722846 1.152339 -0.282800 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0267739 1.1684923 1.0611283 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.368712591735 2.461130437197 0.187426279815 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.368712591735 2.461130437197 0.187426279815 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.368712591735 2.461130437197 0.187426279815 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.368712591735 2.461130437197 0.187426279815 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -3.855079740033 1.461320633705 -1.015851456616 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -3.855079740033 1.461320633705 -1.015851456616 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -3.855079740033 1.461320633705 -1.015851456616 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -3.855079740033 1.461320633705 -1.015851456616 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -3.855089727992 -1.461235316962 -1.015932392151 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -3.855089727992 -1.461235316962 -1.015932392151 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -3.855089727992 -1.461235316962 -1.015932392151 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -3.855089727992 -1.461235316962 -1.015932392151 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.368752225932 -2.461137486806 0.187327264811 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.368752225932 -2.461137486806 0.187327264811 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.368752225932 -2.461137486806 0.187327264811 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.368752225932 -2.461137486806 0.187327264811 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -1.137867403022 -1.267456159710 2.777910454316 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -1.137867403022 -1.267456159710 2.777910454316 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -1.137867403022 -1.267456159710 2.777910454316 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -1.137867403022 -1.267456159710 2.777910454316 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -1.137839314886 1.267337437252 2.777960109194 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -1.137839314886 1.267337437252 2.777960109194 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -1.137839314886 1.267337437252 2.777960109194 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -1.137839314886 1.267337437252 2.777960109194 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -1.336672218065 4.551284588117 0.273787177525 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -1.336672218065 4.551284588117 0.273787177525 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -5.484009828720 2.184333325288 0.070370872750 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -5.484009828720 2.184333325288 0.070370872750 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -5.484045773259 -2.184295864240 0.070220307739 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -5.484045773259 -2.184295864240 0.070220307739 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -1.336751898934 -4.551295647263 0.273600445996 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -1.336751898934 -4.551295647263 0.273600445996 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -0.991950687557 -2.474817157563 4.412628942712 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -0.991950687557 -2.474817157563 4.412628942712 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -0.991894140078 2.474630697468 4.412726061878 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -0.991894140078 2.474630697468 4.412726061878 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -4.072705809715 2.202371448044 -2.951337953971 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -4.072705809715 2.202371448044 -2.951337953971 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -4.072690519763 -2.202173876260 -2.951466155034 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -4.072690519763 -2.202173876260 -2.951466155034 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 4.398131866400 0.000000347641 0.632045205719 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 4.398131866400 0.000000347641 0.632045205719 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 4.398131866400 0.000000347641 0.632045205719 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 4.398131866400 0.000000347641 0.632045205719 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 0.808645716245 1.472707095797 -1.514946163935 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 0.808645716245 1.472707095797 -1.514946163935 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 0.808645716245 1.472707095797 -1.514946163935 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 0.808645716245 1.472707095797 -1.514946163935 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 0.808643573592 -1.472682415832 -1.514978057222 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 0.808643573592 -1.472682415832 -1.514978057222 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 0.808643573592 -1.472682415832 -1.514978057222 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 0.808643573592 -1.472682415832 -1.514978057222 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 3.989329292014 0.000007181630 2.669597159729 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 3.989329292014 0.000007181630 2.669597159729 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 0.765462485230 2.331112268294 -3.420332019263 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 0.765462485230 2.331112268294 -3.420332019263 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 0.765503501305 -2.331046191741 -3.420381604937 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 0.765503501305 -2.331046191741 -3.420381604937 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 6.406844658273 -0.000012775786 0.105298925790 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 6.406844658273 -0.000012775786 0.105298925790 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 3.255680849153 -2.177605461678 -0.534396170832 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 3.255680849153 -2.177605461678 -0.534396170832 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 3.255680849153 -2.177605461678 -0.534396170832 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 3.255680849153 -2.177605461678 -0.534396170832 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.255706653778 2.177604782969 -0.534413782231 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 3.255706653778 2.177604782969 -0.534413782231 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 3.255706653778 2.177604782969 -0.534413782231 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.255706653778 2.177604782969 -0.534413782231 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.3234289065 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.89D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580883942 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0096 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 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= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.21D-01 9.60D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 7.84D-03 2.42D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 5.21D-05 1.22D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.48D-07 4.64D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.72D-10 1.45D-06. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.44D-13 4.09D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.16D-16 1.39D-09. InvSVY: IOpt=1 It= 1 EMax= 9.99D-16 Solved reduced A of dimension 386 with 72 vectors. 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 -- -19.14342 -19.14341 -10.27084 -10.23984 -10.23966 Alpha occ. eigenvalues -- -10.19463 -10.19460 -10.18921 -10.18902 -10.18417 Alpha occ. eigenvalues -- -10.18333 -1.06213 -0.97497 -0.86205 -0.74931 Alpha occ. eigenvalues -- -0.74898 -0.74083 -0.63563 -0.60866 -0.59304 Alpha occ. eigenvalues -- -0.59198 -0.52567 -0.49640 -0.49606 -0.47689 Alpha occ. eigenvalues -- -0.46104 -0.43033 -0.42455 -0.41245 -0.39978 Alpha occ. eigenvalues -- -0.38817 -0.38000 -0.37525 -0.34913 -0.34164 Alpha occ. eigenvalues -- -0.31704 -0.30652 -0.30442 -0.26325 -0.25403 Alpha occ. eigenvalues -- -0.23235 Alpha virt. eigenvalues -- 0.01468 0.07639 0.09035 0.11844 0.12077 Alpha virt. eigenvalues -- 0.13778 0.13863 0.14086 0.15927 0.16032 Alpha virt. eigenvalues -- 0.16431 0.18113 0.18330 0.19331 0.20293 Alpha virt. eigenvalues -- 0.20966 0.22028 0.22515 0.23252 0.23916 Alpha virt. eigenvalues -- 0.25366 0.28705 0.30589 0.34318 0.40802 Alpha virt. eigenvalues -- 0.41241 0.48272 0.50675 0.52665 0.53342 Alpha virt. eigenvalues -- 0.53512 0.56044 0.56511 0.58060 0.59860 Alpha virt. eigenvalues -- 0.60460 0.61546 0.63617 0.64232 0.65557 Alpha virt. eigenvalues -- 0.68553 0.68664 0.70677 0.73107 0.74867 Alpha virt. eigenvalues -- 0.79250 0.80391 0.81909 0.82142 0.84062 Alpha virt. eigenvalues -- 0.84230 0.85033 0.85248 0.85973 0.86771 Alpha virt. eigenvalues -- 0.88533 0.89105 0.90073 0.91519 0.93323 Alpha virt. eigenvalues -- 0.94717 0.95287 0.97204 0.98270 1.01668 Alpha virt. eigenvalues -- 1.06267 1.10863 1.11564 1.14425 1.17304 Alpha virt. eigenvalues -- 1.19073 1.21368 1.26268 1.28327 1.30324 Alpha virt. eigenvalues -- 1.39399 1.39412 1.47839 1.49006 1.50907 Alpha virt. eigenvalues -- 1.58491 1.62197 1.64351 1.68466 1.70449 Alpha virt. eigenvalues -- 1.70814 1.71069 1.74883 1.75290 1.76006 Alpha virt. eigenvalues -- 1.80423 1.82675 1.83050 1.86329 1.86749 Alpha virt. eigenvalues -- 1.92177 1.95442 1.96234 1.96547 1.98436 Alpha virt. eigenvalues -- 2.02636 2.03305 2.05961 2.06030 2.10103 Alpha virt. eigenvalues -- 2.10362 2.13483 2.20943 2.21951 2.22759 Alpha virt. eigenvalues -- 2.24035 2.27063 2.28974 2.30037 2.36046 Alpha virt. eigenvalues -- 2.39337 2.40485 2.43587 2.43838 2.46782 Alpha virt. eigenvalues -- 2.47801 2.54198 2.59407 2.61405 2.65754 Alpha virt. eigenvalues -- 2.66277 2.69367 2.69570 2.70079 2.74804 Alpha virt. eigenvalues -- 2.77568 2.84213 2.86888 2.89192 2.92691 Alpha virt. eigenvalues -- 2.97424 3.13484 4.00049 4.17342 4.18038 Alpha virt. eigenvalues -- 4.26846 4.30004 4.42923 4.43132 4.56418 Alpha virt. eigenvalues -- 4.56631 4.71886 4.98220 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14342 -19.14341 -10.27084 -10.23984 -10.23966 1 1 C 1S 0.00001 0.00001 0.00005 0.00134 -0.00132 2 2S 0.00006 0.00006 0.00020 -0.00024 0.00047 3 2PX 0.00005 0.00005 -0.00003 -0.00007 -0.00021 4 2PY -0.00002 -0.00001 -0.00003 0.00004 -0.00002 5 2PZ 0.00002 0.00001 0.00000 -0.00001 0.00030 6 3S 0.00013 -0.00005 -0.00135 0.00343 -0.00606 7 3PX -0.00025 -0.00031 -0.00021 0.00181 -0.00276 8 3PY 0.00004 0.00016 0.00074 -0.00048 0.00162 9 3PZ -0.00010 -0.00024 -0.00046 -0.00055 0.00019 10 4XX 0.00002 -0.00001 0.00001 -0.00021 0.00012 11 4YY 0.00003 0.00001 0.00002 -0.00012 0.00021 12 4ZZ 0.00002 0.00002 0.00004 -0.00025 0.00026 13 4XY 0.00002 0.00003 0.00003 -0.00002 0.00008 14 4XZ 0.00002 0.00000 -0.00003 0.00006 -0.00006 15 4YZ 0.00000 0.00001 0.00003 -0.00003 0.00002 16 2 C 1S 0.00003 0.00002 -0.00001 -0.00007 0.00007 17 2S 0.00012 0.00009 -0.00005 -0.00016 0.00019 18 2PX 0.00003 0.00002 0.00000 -0.00010 0.00014 19 2PY 0.00001 -0.00002 0.00002 0.00002 0.00004 20 2PZ -0.00002 -0.00001 0.00004 0.00008 -0.00002 21 3S -0.00070 -0.00042 0.00020 0.00045 -0.00043 22 3PX -0.00045 -0.00022 0.00024 0.00041 -0.00083 23 3PY 0.00007 -0.00008 -0.00011 0.00009 -0.00040 24 3PZ 0.00012 0.00001 -0.00002 -0.00040 0.00080 25 4XX 0.00001 0.00001 0.00003 0.00001 0.00000 26 4YY 0.00003 0.00004 -0.00002 -0.00005 0.00008 27 4ZZ 0.00004 0.00004 -0.00001 -0.00005 0.00008 28 4XY 0.00000 -0.00002 -0.00001 0.00002 0.00003 29 4XZ -0.00001 0.00000 0.00002 -0.00004 0.00005 30 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 31 3 C 1S -0.00002 0.00003 -0.00001 -0.00007 -0.00007 32 2S -0.00010 0.00010 -0.00005 -0.00016 -0.00019 33 2PX -0.00003 0.00003 0.00000 -0.00010 -0.00014 34 2PY 0.00001 0.00002 -0.00002 -0.00002 0.00004 35 2PZ 0.00002 -0.00001 0.00004 0.00008 0.00002 36 3S 0.00062 -0.00054 0.00020 0.00045 0.00043 37 3PX 0.00041 -0.00029 0.00024 0.00041 0.00083 38 3PY 0.00009 0.00007 0.00011 -0.00009 -0.00040 39 3PZ -0.00011 0.00003 -0.00002 -0.00039 -0.00080 40 4XX -0.00001 0.00002 0.00003 0.00001 0.00000 41 4YY -0.00003 0.00004 -0.00002 -0.00005 -0.00008 42 4ZZ -0.00003 0.00005 -0.00001 -0.00005 -0.00008 43 4XY 0.00000 0.00002 0.00001 -0.00002 0.00003 44 4XZ 0.00001 0.00000 0.00002 -0.00004 -0.00005 45 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 46 4 C 1S -0.00001 0.00001 0.00005 0.00134 0.00132 47 2S -0.00005 0.00007 0.00020 -0.00023 -0.00047 48 2PX -0.00004 0.00005 -0.00003 -0.00007 0.00021 49 2PY -0.00002 0.00001 0.00003 -0.00004 -0.00002 50 2PZ -0.00002 0.00001 0.00000 -0.00001 -0.00030 51 3S -0.00014 -0.00002 -0.00135 0.00342 0.00606 52 3PX 0.00019 -0.00035 -0.00021 0.00181 0.00276 53 3PY 0.00001 -0.00016 -0.00074 0.00048 0.00162 54 3PZ 0.00006 -0.00025 -0.00046 -0.00055 -0.00019 55 4XX -0.00002 -0.00001 0.00001 -0.00021 -0.00012 56 4YY -0.00003 0.00002 0.00002 -0.00012 -0.00021 57 4ZZ -0.00001 0.00002 0.00004 -0.00025 -0.00026 58 4XY 0.00002 -0.00003 -0.00003 0.00002 0.00008 59 4XZ -0.00002 0.00000 -0.00003 0.00006 0.00006 60 4YZ -0.00001 0.00000 -0.00003 0.00003 0.00002 61 5 C 1S -0.00001 -0.00001 -0.00006 -0.00012 -0.00021 62 2S -0.00002 -0.00006 -0.00013 -0.00027 -0.00058 63 2PX -0.00003 0.00002 -0.00006 -0.00001 0.00004 64 2PY 0.00000 -0.00004 -0.00004 -0.00007 0.00006 65 2PZ 0.00002 0.00000 0.00002 0.00016 0.00024 66 3S 0.00019 0.00022 0.00100 -0.00004 0.00294 67 3PX 0.00003 0.00003 0.00004 -0.00002 0.00005 68 3PY 0.00007 0.00006 -0.00010 0.00043 0.00226 69 3PZ -0.00006 -0.00019 -0.00052 -0.00039 -0.00102 70 4XX -0.00004 -0.00001 -0.00011 -0.00009 -0.00016 71 4YY -0.00004 0.00001 -0.00005 -0.00009 -0.00020 72 4ZZ -0.00003 0.00000 -0.00002 -0.00008 -0.00015 73 4XY 0.00002 -0.00001 -0.00001 0.00006 0.00009 74 4XZ 0.00001 -0.00002 0.00001 -0.00008 -0.00011 75 4YZ 0.00000 0.00001 0.00003 0.00003 -0.00008 76 6 C 1S 0.00001 -0.00001 -0.00006 -0.00012 0.00021 77 2S 0.00001 -0.00006 -0.00013 -0.00027 0.00058 78 2PX 0.00004 0.00002 -0.00006 -0.00001 -0.00004 79 2PY 0.00001 0.00004 0.00004 0.00007 0.00006 80 2PZ -0.00002 0.00000 0.00002 0.00016 -0.00024 81 3S -0.00015 0.00025 0.00100 -0.00004 -0.00294 82 3PX -0.00003 0.00003 0.00004 -0.00002 -0.00005 83 3PY 0.00006 -0.00007 0.00010 -0.00043 0.00226 84 3PZ 0.00002 -0.00019 -0.00052 -0.00039 0.00102 85 4XX 0.00004 -0.00002 -0.00011 -0.00009 0.00016 86 4YY 0.00004 0.00000 -0.00005 -0.00009 0.00020 87 4ZZ 0.00003 -0.00001 -0.00002 -0.00008 0.00015 88 4XY 0.00002 0.00000 0.00001 -0.00006 0.00009 89 4XZ -0.00001 -0.00002 0.00001 -0.00008 0.00011 90 4YZ 0.00000 -0.00001 -0.00003 -0.00003 -0.00008 91 7 H 1S 0.00001 0.00001 0.00001 -0.00017 0.00015 92 2S -0.00004 -0.00006 -0.00021 0.00004 -0.00002 93 8 H 1S -0.00001 0.00001 0.00002 0.00000 -0.00003 94 2S -0.00013 -0.00005 0.00009 0.00041 -0.00059 95 9 H 1S 0.00001 0.00001 0.00002 0.00000 0.00003 96 2S 0.00012 -0.00007 0.00009 0.00041 0.00059 97 10 H 1S -0.00001 0.00001 0.00001 -0.00017 -0.00015 98 2S 0.00002 -0.00006 -0.00021 0.00004 0.00002 99 11 H 1S 0.00000 0.00000 0.00001 0.00009 0.00009 100 2S 0.00000 0.00009 0.00000 0.00027 0.00062 101 12 H 1S 0.00000 0.00000 0.00001 0.00009 -0.00009 102 2S 0.00002 0.00009 0.00000 0.00027 -0.00062 103 13 H 1S 0.00006 0.00003 -0.00003 -0.00005 0.00010 104 2S 0.00004 0.00003 0.00000 -0.00036 0.00049 105 14 H 1S -0.00006 0.00004 -0.00003 -0.00005 -0.00010 106 2S -0.00004 0.00004 0.00000 -0.00036 -0.00049 107 15 C 1S 0.00000 0.00003 0.99308 0.00008 0.00000 108 2S 0.00003 0.00033 0.04860 -0.00070 0.00000 109 2PX -0.00001 -0.00017 -0.00070 0.00006 0.00000 110 2PY 0.00041 -0.00004 0.00000 0.00000 0.00018 111 2PZ -0.00002 -0.00021 -0.00055 -0.00008 0.00000 112 3S -0.00026 -0.00293 -0.01440 0.00286 0.00000 113 3PX 0.00005 0.00057 0.00115 -0.00175 0.00000 114 3PY -0.00110 0.00010 0.00000 0.00000 0.00002 115 3PZ 0.00007 0.00078 0.00023 -0.00023 0.00000 116 4XX 0.00001 0.00012 -0.00870 0.00004 0.00000 117 4YY 0.00004 0.00041 -0.00876 -0.00007 0.00000 118 4ZZ 0.00001 0.00013 -0.00873 -0.00012 0.00000 119 4XY -0.00014 0.00001 0.00000 0.00000 -0.00001 120 4XZ 0.00001 0.00009 -0.00003 0.00019 0.00000 121 4YZ -0.00018 0.00002 0.00000 0.00000 0.00002 122 16 C 1S 0.00001 -0.00001 -0.00021 0.70277 -0.70205 123 2S 0.00010 0.00013 -0.00042 0.03509 -0.03641 124 2PX 0.00026 0.00017 -0.00001 0.00037 -0.00025 125 2PY 0.00010 0.00009 0.00015 -0.00010 -0.00003 126 2PZ 0.00010 0.00005 -0.00003 0.00039 -0.00046 127 3S -0.00163 -0.00098 0.00126 -0.01065 0.02555 128 3PX -0.00138 -0.00060 0.00063 0.00022 0.00000 129 3PY -0.00030 -0.00035 -0.00049 -0.00072 -0.00484 130 3PZ -0.00040 -0.00002 0.00087 -0.00159 0.00468 131 4XX 0.00021 0.00012 0.00008 -0.00614 0.00585 132 4YY 0.00010 0.00000 -0.00008 -0.00640 0.00577 133 4ZZ 0.00005 0.00002 -0.00008 -0.00607 0.00569 134 4XY 0.00007 0.00007 -0.00004 0.00005 0.00001 135 4XZ 0.00006 0.00005 0.00013 0.00006 -0.00004 136 4YZ 0.00003 0.00004 -0.00001 -0.00012 -0.00001 137 17 C 1S -0.00001 0.00000 -0.00021 0.70169 0.70313 138 2S -0.00008 0.00015 -0.00042 0.03503 0.03646 139 2PX -0.00022 0.00022 -0.00001 0.00037 0.00025 140 2PY 0.00008 -0.00010 -0.00015 0.00010 -0.00003 141 2PZ -0.00009 0.00007 -0.00003 0.00038 0.00046 142 3S 0.00144 -0.00125 0.00126 -0.01062 -0.02556 143 3PX 0.00125 -0.00083 0.00063 0.00022 0.00000 144 3PY -0.00024 0.00040 0.00049 0.00073 -0.00484 145 3PZ 0.00039 -0.00009 0.00087 -0.00158 -0.00468 146 4XX -0.00018 0.00015 0.00008 -0.00613 -0.00585 147 4YY -0.00010 0.00002 -0.00008 -0.00639 -0.00578 148 4ZZ -0.00005 0.00003 -0.00008 -0.00607 -0.00570 149 4XY 0.00006 -0.00008 0.00004 -0.00005 0.00001 150 4XZ -0.00005 0.00006 0.00013 0.00006 0.00004 151 4YZ 0.00002 -0.00005 0.00001 0.00012 -0.00001 152 18 H 1S 0.00001 0.00015 -0.00003 -0.00020 0.00000 153 2S 0.00000 -0.00004 0.00288 -0.00057 0.00000 154 19 H 1S 0.00008 0.00008 0.00005 -0.00019 -0.00013 155 2S 0.00001 0.00010 0.00024 0.00151 -0.00098 156 20 H 1S -0.00007 0.00009 0.00005 -0.00019 0.00013 157 2S 0.00001 0.00010 0.00024 0.00150 0.00098 158 21 H 1S 0.00002 0.00018 -0.00020 0.00000 0.00000 159 2S 0.00001 0.00011 0.00232 0.00037 0.00000 160 22 O 1S -0.63699 0.76140 -0.00010 -0.00007 -0.00018 161 2S -0.01646 0.01974 -0.00015 -0.00012 -0.00066 162 2PX 0.00022 -0.00026 -0.00009 0.00008 0.00006 163 2PY -0.00052 0.00059 -0.00002 0.00000 -0.00002 164 2PZ -0.00006 0.00010 -0.00005 0.00006 -0.00001 165 3S -0.00844 0.01005 0.00201 0.00122 0.00548 166 3PX 0.00034 -0.00022 0.00064 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181 3PX 0.48958 182 3PY 0.57319 183 3PZ 0.63254 184 4XX 0.00534 185 4YY -0.00317 186 4ZZ -0.01075 187 4XY 0.00716 188 4XZ 0.00326 189 4YZ 0.00528 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.078520 0.324297 -0.043318 0.006106 -0.042518 0.358565 2 C 0.324297 5.119548 0.350679 -0.043319 -0.031482 -0.031748 3 C -0.043318 0.350679 5.119548 0.324298 -0.031747 -0.031482 4 C 0.006106 -0.043319 0.324298 5.078520 0.358564 -0.042518 5 C -0.042518 -0.031482 -0.031747 0.358564 4.947425 0.660133 6 C 0.358565 -0.031748 -0.031482 -0.042518 0.660133 4.947427 7 H 0.369027 -0.035480 0.005141 0.000120 0.005949 -0.036214 8 H -0.025619 0.365786 -0.031498 0.001584 0.002186 -0.004828 9 H 0.001584 -0.031498 0.365786 -0.025619 -0.004828 0.002186 10 H 0.000120 0.005141 -0.035480 0.369027 -0.036214 0.005949 11 H 0.005174 -0.000074 0.003128 -0.044150 0.369096 -0.046759 12 H -0.044150 0.003128 -0.000074 0.005174 -0.046759 0.369096 13 H -0.035467 0.360644 -0.033266 0.001163 0.000989 0.005331 14 H 0.001163 -0.033266 0.360644 -0.035468 0.005331 0.000989 15 C -0.000415 -0.000066 -0.000066 -0.000414 -0.000390 -0.000390 16 C 0.340552 -0.036217 -0.015273 -0.047064 -0.027334 -0.026577 17 C -0.047065 -0.015272 -0.036217 0.340552 -0.026577 -0.027333 18 H 0.002861 -0.000108 -0.000108 0.002861 0.001984 0.001985 19 H -0.057091 0.000321 0.000282 0.002811 0.000678 0.005474 20 H 0.002811 0.000282 0.000322 -0.057091 0.005474 0.000678 21 H -0.000392 0.000013 0.000013 -0.000392 0.000430 0.000430 22 O 0.000026 0.000216 0.002981 -0.050775 0.005841 -0.001078 23 O -0.050774 0.002981 0.000216 0.000027 -0.001078 0.005840 7 8 9 10 11 12 1 C 0.369027 -0.025619 0.001584 0.000120 0.005174 -0.044150 2 C -0.035480 0.365786 -0.031498 0.005141 -0.000074 0.003128 3 C 0.005141 -0.031498 0.365786 -0.035480 0.003128 -0.000074 4 C 0.000120 0.001584 -0.025619 0.369027 -0.044150 0.005174 5 C 0.005949 0.002186 -0.004828 -0.036214 0.369096 -0.046759 6 C -0.036214 -0.004828 0.002186 0.005949 -0.046759 0.369096 7 H 0.605003 -0.002446 -0.000131 0.000002 -0.000128 -0.005897 8 H -0.002446 0.590314 -0.010913 -0.000131 -0.000019 0.000595 9 H -0.000131 -0.010913 0.590314 -0.002446 0.000595 -0.000019 10 H 0.000002 -0.000131 -0.002446 0.605003 -0.005897 -0.000128 11 H -0.000128 -0.000019 0.000595 -0.005897 0.589153 -0.006060 12 H -0.005897 0.000595 -0.000019 -0.000128 -0.006060 0.589153 13 H -0.001910 -0.037340 0.004490 -0.000145 0.000019 -0.000189 14 H -0.000145 0.004490 -0.037340 -0.001910 -0.000189 0.000019 15 C -0.000357 0.000002 0.000002 -0.000357 -0.000154 -0.000154 16 C -0.035641 0.003855 0.000212 0.005010 0.000099 0.002319 17 C 0.005010 0.000212 0.003855 -0.035641 0.002319 0.000099 18 H 0.000105 0.000002 0.000002 0.000105 0.000413 0.000413 19 H -0.003872 -0.000217 0.000020 -0.000146 0.000017 -0.000168 20 H -0.000146 0.000020 -0.000217 -0.003872 -0.000168 0.000017 21 H -0.000002 0.000000 0.000000 -0.000002 -0.000003 -0.000003 22 O -0.000059 0.000001 -0.000063 0.000559 0.000196 -0.000030 23 O 0.000559 -0.000063 0.000001 -0.000059 -0.000030 0.000196 13 14 15 16 17 18 1 C -0.035467 0.001163 -0.000415 0.340552 -0.047065 0.002861 2 C 0.360644 -0.033266 -0.000066 -0.036217 -0.015272 -0.000108 3 C -0.033266 0.360644 -0.000066 -0.015273 -0.036217 -0.000108 4 C 0.001163 -0.035468 -0.000414 -0.047064 0.340552 0.002861 5 C 0.000989 0.005331 -0.000390 -0.027334 -0.026577 0.001984 6 C 0.005331 0.000989 -0.000390 -0.026577 -0.027333 0.001985 7 H -0.001910 -0.000145 -0.000357 -0.035641 0.005010 0.000105 8 H -0.037340 0.004490 0.000002 0.003855 0.000212 0.000002 9 H 0.004490 -0.037340 0.000002 0.000212 0.003855 0.000002 10 H -0.000145 -0.001910 -0.000357 0.005010 -0.035641 0.000105 11 H 0.000019 -0.000189 -0.000154 0.000099 0.002319 0.000413 12 H -0.000189 0.000019 -0.000154 0.002319 0.000099 0.000413 13 H 0.608048 -0.008949 -0.000004 -0.004648 0.001406 -0.000003 14 H -0.008949 0.608049 -0.000004 0.001406 -0.004648 -0.000003 15 C -0.000004 -0.000004 4.665291 -0.054726 -0.054726 0.353234 16 C -0.004648 0.001406 -0.054726 4.900518 0.324460 0.000800 17 C 0.001406 -0.004648 -0.054726 0.324460 4.900518 0.000801 18 H -0.000003 -0.000003 0.353234 0.000800 0.000801 0.656668 19 H 0.005115 -0.000351 0.006333 0.365956 -0.032273 -0.000474 20 H -0.000351 0.005115 0.006333 -0.032274 0.365956 -0.000474 21 H 0.000000 0.000000 0.363572 0.003481 0.003481 -0.057970 22 O 0.000001 0.000057 0.254462 -0.036059 0.239083 -0.049022 23 O 0.000057 0.000001 0.254463 0.239083 -0.036059 -0.049022 19 20 21 22 23 1 C -0.057091 0.002811 -0.000392 0.000026 -0.050774 2 C 0.000321 0.000282 0.000013 0.000216 0.002981 3 C 0.000282 0.000322 0.000013 0.002981 0.000216 4 C 0.002811 -0.057091 -0.000392 -0.050775 0.000027 5 C 0.000678 0.005474 0.000430 0.005841 -0.001078 6 C 0.005474 0.000678 0.000430 -0.001078 0.005840 7 H -0.003872 -0.000146 -0.000002 -0.000059 0.000559 8 H -0.000217 0.000020 0.000000 0.000001 -0.000063 9 H 0.000020 -0.000217 0.000000 -0.000063 0.000001 10 H -0.000146 -0.003872 -0.000002 0.000559 -0.000059 11 H 0.000017 -0.000168 -0.000003 0.000196 -0.000030 12 H -0.000168 0.000017 -0.000003 -0.000030 0.000196 13 H 0.005115 -0.000351 0.000000 0.000001 0.000057 14 H -0.000351 0.005115 0.000000 0.000057 0.000001 15 C 0.006333 0.006333 0.363572 0.254462 0.254463 16 C 0.365956 -0.032274 0.003481 -0.036059 0.239083 17 C -0.032273 0.365956 0.003481 0.239083 -0.036059 18 H -0.000474 -0.000474 -0.057970 -0.049022 -0.049022 19 H 0.615920 -0.004916 0.000141 0.002221 -0.043018 20 H -0.004916 0.615921 0.000141 -0.043019 0.002221 21 H 0.000141 0.000141 0.608363 -0.033397 -0.033397 22 O 0.002221 -0.043019 -0.033397 8.276423 -0.048465 23 O -0.043018 0.002221 -0.033397 -0.048465 8.276419 Mulliken charges: 1 1 C -0.143997 2 C -0.274508 3 C -0.274509 4 C -0.143997 5 C -0.115152 6 C -0.115156 7 H 0.131512 8 H 0.144028 9 H 0.144028 10 H 0.131512 11 H 0.133422 12 H 0.133422 13 H 0.135012 14 H 0.135012 15 C 0.208533 16 C 0.128060 17 C 0.128061 18 H 0.134949 19 H 0.137237 20 H 0.137236 21 H 0.145494 22 O -0.520100 23 O -0.520098 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012485 2 C 0.004531 3 C 0.004531 4 C -0.012485 5 C 0.018270 6 C 0.018266 15 C 0.488976 16 C 0.265297 17 C 0.265298 22 O -0.520100 23 O -0.520098 APT charges: 1 1 C -0.518915 2 C -0.980987 3 C -0.980990 4 C -0.518918 5 C -0.508250 6 C -0.508257 7 H 0.501495 8 H 0.536112 9 H 0.536116 10 H 0.501497 11 H 0.549001 12 H 0.548998 13 H 0.449595 14 H 0.449591 15 C -0.527683 16 C -0.313478 17 C -0.313478 18 H 0.281895 19 H 0.478855 20 H 0.478856 21 H 0.641576 22 O -0.391316 23 O -0.391314 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017421 2 C 0.004720 3 C 0.004717 4 C -0.017422 5 C 0.040751 6 C 0.040741 15 C 0.395788 16 C 0.165377 17 C 0.165378 22 O -0.391316 23 O -0.391314 Electronic spatial extent (au): = 1341.9768 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7046 Y= 0.0000 Z= 0.1955 Tot= 1.7158 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1393 YY= -66.7183 ZZ= -62.0007 XY= 0.0000 XZ= 2.0644 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1865 YY= -1.7655 ZZ= 2.9520 XY= 0.0000 XZ= 2.0644 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.8274 YYY= -0.0001 ZZZ= -1.9689 XYY= -6.9992 XXY= -0.0002 XXZ= 3.5836 XZZ= 5.4043 YZZ= 0.0001 YYZ= 1.8701 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -889.1872 YYYY= -449.9141 ZZZZ= -349.9161 XXXY= -0.0002 XXXZ= 5.3057 YYYX= 0.0004 YYYZ= -0.0003 ZZZX= -2.1540 ZZZY= 0.0000 XXYY= -251.5240 XXZZ= -221.4189 YYZZ= -127.8586 XXYZ= 0.0001 YYXZ= -1.2662 ZZXY= -0.0001 N-N= 6.733234289065D+02 E-N=-2.511862964135D+03 KE= 4.957985402444D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.143415 29.027000 2 O -19.143411 29.026839 3 O -10.270837 15.889647 4 O -10.239837 15.887613 5 O -10.239657 15.895888 6 O -10.194632 15.894948 7 O -10.194604 15.886115 8 O -10.189208 15.882905 9 O -10.189017 15.889561 10 O -10.184169 15.875328 11 O -10.183334 15.888556 12 O -1.062127 2.255858 13 O -0.974968 2.721629 14 O -0.862049 1.367205 15 O -0.749313 1.502919 16 O -0.748980 1.588009 17 O -0.740834 1.500603 18 O -0.635631 1.702708 19 O -0.608665 1.633329 20 O -0.593040 1.371617 21 O -0.591980 1.505071 22 O -0.525669 0.966305 23 O -0.496401 1.162396 24 O -0.496063 1.535568 25 O -0.476891 1.403840 26 O -0.461038 1.154458 27 O -0.430330 1.515943 28 O -0.424546 1.176007 29 O -0.412449 1.269270 30 O -0.399778 1.304849 31 O -0.388173 1.491213 32 O -0.379997 1.268903 33 O -0.375253 1.496562 34 O -0.349127 1.575322 35 O -0.341640 1.545993 36 O -0.317035 2.238182 37 O -0.306518 1.453923 38 O -0.304422 1.567232 39 O -0.263253 1.625298 40 O -0.254035 2.189084 41 O -0.232351 1.765573 42 V 0.014679 1.386287 43 V 0.076394 0.914494 44 V 0.090351 1.350496 45 V 0.118440 0.915295 46 V 0.120769 1.821549 47 V 0.137776 1.089041 48 V 0.138631 1.096202 49 V 0.140858 1.171728 50 V 0.159271 1.440610 51 V 0.160325 1.267785 52 V 0.164307 1.639901 53 V 0.181130 1.309295 54 V 0.183304 1.196180 55 V 0.193307 1.293948 56 V 0.202931 1.870055 57 V 0.209665 1.605401 58 V 0.220283 1.616466 59 V 0.225151 1.276210 60 V 0.232517 2.126629 61 V 0.239157 1.404244 62 V 0.253661 1.723330 63 V 0.287051 2.018152 64 V 0.305892 2.091407 65 V 0.343175 1.933503 66 V 0.408019 2.416383 67 V 0.412412 1.911503 68 V 0.482722 1.607361 69 V 0.506750 2.121695 70 V 0.526645 1.947101 71 V 0.533420 1.863100 72 V 0.535116 2.535297 73 V 0.560442 2.154827 74 V 0.565106 2.154609 75 V 0.580599 1.929021 76 V 0.598597 2.466234 77 V 0.604596 2.212301 78 V 0.615456 2.524648 79 V 0.636166 2.136118 80 V 0.642319 2.752000 81 V 0.655569 2.566353 82 V 0.685532 2.595565 83 V 0.686638 2.198819 84 V 0.706766 2.311147 85 V 0.731074 2.093496 86 V 0.748669 2.238961 87 V 0.792504 2.422572 88 V 0.803912 2.457655 89 V 0.819092 2.390770 90 V 0.821415 2.793028 91 V 0.840620 2.596825 92 V 0.842301 2.616361 93 V 0.850326 2.702589 94 V 0.852481 2.618533 95 V 0.859726 2.394164 96 V 0.867710 2.727282 97 V 0.885333 2.434851 98 V 0.891046 2.855254 99 V 0.900733 2.621224 100 V 0.915192 2.574278 101 V 0.933234 2.635401 102 V 0.947167 2.713587 103 V 0.952869 2.742769 104 V 0.972039 2.645154 105 V 0.982699 2.469517 106 V 1.016680 2.588731 107 V 1.062671 2.432747 108 V 1.108629 2.952139 109 V 1.115636 2.581739 110 V 1.144253 2.618616 111 V 1.173038 2.461297 112 V 1.190733 2.701502 113 V 1.213677 2.297616 114 V 1.262682 2.376037 115 V 1.283268 2.652837 116 V 1.303239 2.448358 117 V 1.393988 2.986901 118 V 1.394117 2.855721 119 V 1.478393 2.625379 120 V 1.490060 2.640733 121 V 1.509067 2.692668 122 V 1.584910 2.838613 123 V 1.621972 2.816999 124 V 1.643511 2.806466 125 V 1.684664 2.915519 126 V 1.704486 2.921842 127 V 1.708140 3.022748 128 V 1.710686 3.001167 129 V 1.748834 3.081482 130 V 1.752895 3.012207 131 V 1.760058 3.011691 132 V 1.804231 3.119375 133 V 1.826750 3.127514 134 V 1.830502 3.007651 135 V 1.863285 3.133290 136 V 1.867492 3.529124 137 V 1.921769 3.403340 138 V 1.954415 3.383160 139 V 1.962343 3.270924 140 V 1.965469 3.699412 141 V 1.984363 3.633500 142 V 2.026360 3.627969 143 V 2.033053 3.576820 144 V 2.059605 3.697427 145 V 2.060301 3.434539 146 V 2.101026 3.471331 147 V 2.103619 3.448332 148 V 2.134831 3.675251 149 V 2.209435 3.850181 150 V 2.219512 3.607719 151 V 2.227593 3.692520 152 V 2.240353 3.930865 153 V 2.270630 3.665488 154 V 2.289736 3.602972 155 V 2.300371 3.684817 156 V 2.360456 3.795230 157 V 2.393369 3.830242 158 V 2.404852 3.767179 159 V 2.435869 3.868694 160 V 2.438377 3.879713 161 V 2.467825 3.905129 162 V 2.478013 3.933642 163 V 2.541978 4.019379 164 V 2.594072 4.087201 165 V 2.614051 4.249985 166 V 2.657540 4.208822 167 V 2.662768 4.128857 168 V 2.693674 4.168530 169 V 2.695696 4.199941 170 V 2.700792 4.188579 171 V 2.748036 4.371893 172 V 2.775682 4.305793 173 V 2.842126 4.449076 174 V 2.868877 4.656515 175 V 2.891922 4.604256 176 V 2.926910 4.639961 177 V 2.974241 4.520291 178 V 3.134843 5.057199 179 V 4.000487 10.710821 180 V 4.173420 10.586978 181 V 4.180378 10.209344 182 V 4.268465 10.215647 183 V 4.300037 10.339238 184 V 4.429227 10.538502 185 V 4.431319 10.745062 186 V 4.564177 10.571495 187 V 4.566308 10.657654 188 V 4.718864 11.135329 189 V 4.982197 11.914248 Total kinetic energy from orbitals= 4.957985402444D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 122.734 0.000 144.750 5.627 0.000 126.474 Calling FoFJK, ICntrl= 100147 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 0.001072697 -0.001548761 -0.004351355 2 6 0.008717359 -0.008356905 -0.000725779 3 6 0.008718344 0.008356805 -0.000726795 4 6 0.001072264 0.001548860 -0.004351405 5 6 -0.000530736 -0.002991863 -0.006785408 6 6 -0.000530758 0.002991420 -0.006785459 7 1 -0.000216943 0.008752506 -0.001313458 8 1 -0.005099638 0.001277071 -0.003059115 9 1 -0.005099832 -0.001277168 -0.003059076 10 1 -0.000217186 -0.008752455 -0.001312984 11 1 -0.000484982 -0.000149894 0.007336962 12 1 -0.000484843 0.000150146 0.007337040 13 1 -0.001648045 0.000835930 0.002921003 14 1 -0.001648084 -0.000835682 0.002921495 15 6 0.020037511 0.000000626 -0.023104499 16 6 -0.013448533 -0.006343397 0.003680546 17 6 -0.013448495 0.006343279 0.003681335 18 1 -0.007803530 0.000000028 -0.001887516 19 1 0.006685555 0.005533525 0.005085645 20 1 0.006685692 -0.005533387 0.005084925 21 1 0.001970662 -0.000000139 0.008356978 22 8 -0.002149226 -0.012202748 0.005528334 23 8 -0.002149252 0.012202203 0.005528588 ------------------------------------------------------------------- Cartesian Forces: Max 0.023104499 RMS 0.006510180 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014186764 RMS 0.002982008 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 -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00147 0.00301 0.00646 0.01075 0.01355 Eigenvalues --- 0.01934 0.02160 0.02584 0.02587 0.03347 Eigenvalues --- 0.03464 0.04000 0.04057 0.04092 0.04365 Eigenvalues --- 0.04525 0.04827 0.05572 0.06115 0.06515 Eigenvalues --- 0.06963 0.07020 0.07848 0.07888 0.08046 Eigenvalues --- 0.08630 0.08911 0.09699 0.10030 0.10038 Eigenvalues --- 0.10584 0.10691 0.11000 0.11421 0.12096 Eigenvalues --- 0.16655 0.16860 0.19299 0.19980 0.21986 Eigenvalues --- 0.22286 0.23699 0.24253 0.25184 0.25355 Eigenvalues --- 0.26707 0.27591 0.28217 0.29807 0.31382 Eigenvalues --- 0.31427 0.31473 0.31640 0.31711 0.31789 Eigenvalues --- 0.32385 0.32529 0.32735 0.34025 0.37633 Eigenvalues --- 0.37813 0.37890 0.52237 RFO step: Lambda=-8.79095272D-03 EMin= 1.46641499D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03056395 RMS(Int)= 0.00088967 Iteration 2 RMS(Cart)= 0.00079707 RMS(Int)= 0.00032786 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00032786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93760 0.00090 0.00000 0.00483 0.00484 2.94244 R2 2.86170 -0.00009 0.00000 -0.00528 -0.00542 2.85628 R3 2.09218 -0.00880 0.00000 -0.02548 -0.02548 2.06671 R4 2.93529 -0.00288 0.00000 -0.00822 -0.00812 2.92718 R5 2.92256 0.00294 0.00000 0.01540 0.01543 2.93799 R6 2.08711 -0.00602 0.00000 -0.01942 -0.01942 2.06769 R7 2.08390 -0.00318 0.00000 -0.00983 -0.00983 2.07407 R8 2.93760 0.00090 0.00000 0.00483 0.00484 2.94244 R9 2.08711 -0.00602 0.00000 -0.01942 -0.01942 2.06769 R10 2.08390 -0.00318 0.00000 -0.00983 -0.00983 2.07407 R11 2.86170 -0.00009 0.00000 -0.00528 -0.00542 2.85628 R12 2.09218 -0.00879 0.00000 -0.02548 -0.02548 2.06671 R13 2.93529 -0.00288 0.00000 -0.00822 -0.00812 2.92718 R14 2.53479 -0.00474 0.00000 -0.00499 -0.00532 2.52947 R15 2.03748 0.00583 0.00000 0.01527 0.01527 2.05275 R16 2.03748 0.00583 0.00000 0.01527 0.01527 2.05275 R17 2.07816 -0.00342 0.00000 -0.00118 -0.00118 2.07698 R18 2.07663 -0.00399 0.00000 -0.00492 -0.00492 2.07171 R19 2.72172 -0.01419 0.00000 -0.05355 -0.05326 2.66846 R20 2.72171 -0.01419 0.00000 -0.05355 -0.05326 2.66846 R21 2.94539 -0.00415 0.00000 -0.00931 -0.00937 2.93602 R22 2.09027 -0.00680 0.00000 -0.01790 -0.01790 2.07237 R23 2.72882 -0.00613 0.00000 -0.03326 -0.03335 2.69546 R24 2.09027 -0.00680 0.00000 -0.01789 -0.01789 2.07237 R25 2.72882 -0.00613 0.00000 -0.03326 -0.03336 2.69546 A1 1.87245 0.00145 0.00000 0.01436 0.01441 1.88686 A2 1.94969 -0.00169 0.00000 -0.01186 -0.01187 1.93782 A3 1.85009 0.00148 0.00000 0.00235 0.00221 1.85230 A4 1.95860 0.00058 0.00000 0.00709 0.00699 1.96559 A5 1.90148 -0.00122 0.00000 -0.00173 -0.00161 1.89987 A6 1.92729 -0.00051 0.00000 -0.00975 -0.00982 1.91747 A7 1.91810 -0.00160 0.00000 -0.00839 -0.00843 1.90967 A8 1.90657 0.00021 0.00000 -0.00060 -0.00055 1.90602 A9 1.92602 -0.00037 0.00000 -0.01181 -0.01184 1.91418 A10 1.92456 0.00121 0.00000 0.01044 0.01040 1.93495 A11 1.93433 0.00067 0.00000 0.00179 0.00169 1.93602 A12 1.85322 -0.00005 0.00000 0.00917 0.00913 1.86234 A13 1.91810 -0.00160 0.00000 -0.00839 -0.00843 1.90967 A14 1.92456 0.00121 0.00000 0.01044 0.01040 1.93495 A15 1.93433 0.00067 0.00000 0.00179 0.00169 1.93602 A16 1.90657 0.00021 0.00000 -0.00060 -0.00055 1.90602 A17 1.92602 -0.00037 0.00000 -0.01181 -0.01184 1.91418 A18 1.85322 -0.00005 0.00000 0.00917 0.00913 1.86234 A19 1.87246 0.00145 0.00000 0.01436 0.01441 1.88686 A20 1.94968 -0.00169 0.00000 -0.01186 -0.01187 1.93781 A21 1.85009 0.00148 0.00000 0.00235 0.00221 1.85230 A22 1.95860 0.00058 0.00000 0.00709 0.00699 1.96559 A23 1.90148 -0.00122 0.00000 -0.00173 -0.00161 1.89987 A24 1.92729 -0.00051 0.00000 -0.00975 -0.00982 1.91747 A25 2.00110 -0.00009 0.00000 -0.00351 -0.00349 1.99760 A26 2.07706 0.00461 0.00000 0.04043 0.04042 2.11748 A27 2.20503 -0.00451 0.00000 -0.03692 -0.03693 2.16810 A28 2.00110 -0.00009 0.00000 -0.00351 -0.00350 1.99760 A29 2.07706 0.00461 0.00000 0.04043 0.04042 2.11748 A30 2.20503 -0.00451 0.00000 -0.03692 -0.03693 2.16810 A31 2.02526 -0.00736 0.00000 -0.09796 -0.09786 1.92740 A32 1.91519 0.00085 0.00000 0.01551 0.01495 1.93014 A33 1.91519 0.00085 0.00000 0.01551 0.01495 1.93014 A34 1.87267 0.00099 0.00000 0.02539 0.02441 1.89709 A35 1.87267 0.00099 0.00000 0.02539 0.02441 1.89708 A36 1.85488 0.00470 0.00000 0.02634 0.02597 1.88084 A37 1.91425 0.00014 0.00000 -0.00232 -0.00239 1.91187 A38 1.95526 -0.00289 0.00000 -0.04105 -0.04244 1.91281 A39 1.94960 0.00284 0.00000 0.03321 0.03325 1.98286 A40 1.99397 -0.00026 0.00000 -0.02791 -0.02915 1.96483 A41 1.83208 -0.00146 0.00000 -0.00307 -0.00334 1.82874 A42 1.81315 0.00200 0.00000 0.04848 0.04922 1.86237 A43 1.91425 0.00014 0.00000 -0.00232 -0.00239 1.91187 A44 1.95526 -0.00289 0.00000 -0.04104 -0.04244 1.91281 A45 1.94960 0.00284 0.00000 0.03321 0.03325 1.98286 A46 1.99397 -0.00026 0.00000 -0.02791 -0.02915 1.96483 A47 1.83208 -0.00146 0.00000 -0.00307 -0.00334 1.82874 A48 1.81315 0.00200 0.00000 0.04848 0.04922 1.86237 A49 1.90047 -0.00080 0.00000 -0.00492 -0.00464 1.89583 A50 1.90046 -0.00080 0.00000 -0.00492 -0.00464 1.89583 D1 -0.95546 -0.00017 0.00000 -0.00017 -0.00021 -0.95567 D2 1.15815 0.00045 0.00000 0.00709 0.00698 1.16513 D3 -3.09387 0.00030 0.00000 0.01107 0.01092 -3.08295 D4 -3.10880 -0.00081 0.00000 -0.01129 -0.01116 -3.11996 D5 -0.99519 -0.00018 0.00000 -0.00403 -0.00396 -0.99916 D6 1.03598 -0.00034 0.00000 -0.00005 -0.00002 1.03595 D7 1.07426 -0.00017 0.00000 0.00580 0.00596 1.08022 D8 -3.09531 0.00046 0.00000 0.01305 0.01315 -3.08216 D9 -1.06414 0.00030 0.00000 0.01704 0.01709 -1.04705 D10 1.00625 0.00104 0.00000 0.00244 0.00248 1.00873 D11 -2.13547 0.00098 0.00000 0.00243 0.00241 -2.13306 D12 -3.12908 0.00029 0.00000 0.00199 0.00212 -3.12696 D13 0.01238 0.00023 0.00000 0.00198 0.00206 0.01444 D14 -0.98926 -0.00083 0.00000 -0.00688 -0.00683 -0.99609 D15 2.15220 -0.00089 0.00000 -0.00689 -0.00689 2.14531 D16 -1.07174 -0.00099 0.00000 -0.00981 -0.00996 -1.08170 D17 1.16166 -0.00344 0.00000 -0.08020 -0.07964 1.08202 D18 -3.09549 -0.00096 0.00000 -0.02425 -0.02439 -3.11988 D19 0.93828 0.00087 0.00000 0.00724 0.00715 0.94543 D20 -3.11151 -0.00158 0.00000 -0.06316 -0.06253 3.10915 D21 -1.08547 0.00090 0.00000 -0.00720 -0.00727 -1.09274 D22 3.09682 0.00043 0.00000 0.00853 0.00838 3.10520 D23 -0.95297 -0.00202 0.00000 -0.06187 -0.06130 -1.01427 D24 1.07307 0.00046 0.00000 -0.00592 -0.00605 1.06702 D25 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D26 2.10279 0.00001 0.00000 0.00053 0.00048 2.10326 D27 -2.13347 0.00110 0.00000 0.01939 0.01939 -2.11408 D28 -2.10275 -0.00001 0.00000 -0.00053 -0.00048 -2.10323 D29 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D30 2.04695 0.00109 0.00000 0.01886 0.01891 2.06586 D31 2.13350 -0.00110 0.00000 -0.01939 -0.01939 2.11411 D32 -2.04692 -0.00109 0.00000 -0.01886 -0.01891 -2.06583 D33 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D34 0.95544 0.00017 0.00000 0.00017 0.00021 0.95565 D35 3.10878 0.00081 0.00000 0.01129 0.01116 3.11994 D36 -1.07428 0.00017 0.00000 -0.00579 -0.00596 -1.08024 D37 -1.15817 -0.00045 0.00000 -0.00709 -0.00698 -1.16515 D38 0.99517 0.00018 0.00000 0.00403 0.00397 0.99914 D39 3.09529 -0.00046 0.00000 -0.01305 -0.01315 3.08214 D40 3.09385 -0.00030 0.00000 -0.01107 -0.01092 3.08293 D41 -1.03600 0.00034 0.00000 0.00005 0.00003 -1.03597 D42 1.06413 -0.00030 0.00000 -0.01703 -0.01709 1.04704 D43 -1.00625 -0.00104 0.00000 -0.00244 -0.00248 -1.00873 D44 2.13547 -0.00098 0.00000 -0.00243 -0.00241 2.13306 D45 3.12908 -0.00029 0.00000 -0.00199 -0.00212 3.12696 D46 -0.01238 -0.00023 0.00000 -0.00198 -0.00206 -0.01444 D47 0.98926 0.00083 0.00000 0.00688 0.00683 0.99609 D48 -2.15220 0.00089 0.00000 0.00689 0.00689 -2.14530 D49 1.07171 0.00099 0.00000 0.00981 0.00997 1.08168 D50 -1.16169 0.00344 0.00000 0.08021 0.07965 -1.08204 D51 3.09546 0.00096 0.00000 0.02426 0.02439 3.11985 D52 -0.93831 -0.00087 0.00000 -0.00723 -0.00715 -0.94546 D53 3.11148 0.00158 0.00000 0.06316 0.06253 -3.10917 D54 1.08544 -0.00090 0.00000 0.00721 0.00728 1.09272 D55 -3.09685 -0.00043 0.00000 -0.00852 -0.00837 -3.10522 D56 0.95294 0.00202 0.00000 0.06187 0.06131 1.01425 D57 -1.07310 -0.00046 0.00000 0.00592 0.00605 -1.06705 D58 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -3.14145 0.00007 0.00000 0.00000 0.00006 -3.14139 D60 3.14145 -0.00007 0.00000 -0.00001 -0.00006 3.14139 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.64567 0.00378 0.00000 0.05902 0.05938 1.70505 D63 -2.42304 -0.00418 0.00000 -0.03588 -0.03651 -2.45955 D64 -0.42395 -0.00035 0.00000 0.01748 0.01741 -0.40654 D65 -1.64565 -0.00378 0.00000 -0.05902 -0.05939 -1.70504 D66 2.42306 0.00418 0.00000 0.03588 0.03651 2.45956 D67 0.42397 0.00035 0.00000 -0.01748 -0.01742 0.40655 D68 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D69 2.21173 -0.00398 0.00000 -0.07905 -0.07878 2.13295 D70 -2.09689 -0.00259 0.00000 -0.03628 -0.03622 -2.13311 D71 -2.21169 0.00398 0.00000 0.07904 0.07877 -2.13292 D72 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D73 1.97459 0.00139 0.00000 0.04276 0.04256 2.01715 D74 2.09693 0.00259 0.00000 0.03627 0.03621 2.13315 D75 -1.97454 -0.00139 0.00000 -0.04277 -0.04257 -2.01710 D76 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 D77 1.81495 0.00150 0.00000 0.02787 0.02773 1.84268 D78 -0.25833 0.00073 0.00000 0.01509 0.01485 -0.24348 D79 -2.35734 0.00076 0.00000 0.02587 0.02669 -2.33064 D80 -1.81499 -0.00150 0.00000 -0.02786 -0.02772 -1.84271 D81 0.25829 -0.00073 0.00000 -0.01509 -0.01484 0.24345 D82 2.35729 -0.00076 0.00000 -0.02586 -0.02668 2.33061 Item Value Threshold Converged? Maximum Force 0.014187 0.000450 NO RMS Force 0.002982 0.000300 NO Maximum Displacement 0.168319 0.001800 NO RMS Displacement 0.030706 0.001200 NO Predicted change in Energy=-4.876970D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.497225 0.470666 0.011546 2 6 0 -0.190354 0.988250 -0.658284 3 6 0 -0.190344 2.542967 -0.658321 4 6 0 -1.497199 3.060602 0.011500 5 6 0 -1.601616 2.434929 1.383432 6 6 0 -1.601632 1.096390 1.383455 7 1 0 -1.514621 -0.622328 0.045300 8 1 0 0.673324 0.598553 -0.111094 9 1 0 0.673348 2.932679 -0.111164 10 1 0 -1.514570 4.153597 0.045216 11 1 0 -1.669951 3.045878 2.279002 12 1 0 -1.669982 0.485473 2.279047 13 1 0 -0.118992 0.596223 -1.680946 14 1 0 -0.118992 2.934944 -1.681003 15 6 0 -4.555130 1.765646 0.201067 16 6 0 -2.664444 0.988794 -0.865112 17 6 0 -2.664437 2.542467 -0.865128 18 1 0 -4.420260 1.765643 1.291850 19 1 0 -2.581461 0.567766 -1.874317 20 1 0 -2.581470 2.963474 -1.874343 21 1 0 -5.621658 1.765655 -0.052691 22 8 0 -3.953109 2.906335 -0.373726 23 8 0 -3.953130 0.624949 -0.373731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557073 0.000000 3 C 2.539900 1.554718 0.000000 4 C 2.589936 2.539901 1.557073 0.000000 5 C 2.398186 2.872828 2.484374 1.511478 0.000000 6 C 1.511478 2.484370 2.872833 2.398185 1.338539 7 H 1.093653 2.200607 3.502554 3.683126 3.338410 8 H 2.177770 1.094176 2.196845 3.284492 3.283479 9 H 3.284502 2.196845 1.094176 2.177771 2.767134 10 H 3.683126 3.502554 2.200606 1.093653 2.179958 11 H 3.435536 3.879522 3.327164 2.274121 1.086267 12 H 2.274121 3.327160 3.879528 3.435536 2.146434 13 H 2.186279 1.097549 2.200151 3.291959 3.869033 14 H 3.291946 2.200151 1.097550 2.186278 3.440777 15 C 3.326210 4.515982 4.515986 3.326228 3.251027 16 C 1.548995 2.482720 2.929059 2.534423 2.876953 17 C 2.534423 2.929072 2.482721 1.548995 2.489412 18 H 3.443875 4.722231 4.722244 3.443907 2.898463 19 H 2.177492 2.715315 3.331292 3.308498 3.880634 20 H 3.308513 3.331328 2.715330 2.177495 3.442756 21 H 4.323433 5.519979 5.519980 4.323444 4.321009 22 O 3.480270 4.233007 3.790967 2.490721 2.973104 23 O 2.490724 3.790968 4.233006 3.480288 3.448662 6 7 8 9 10 6 C 0.000000 7 H 2.179958 0.000000 8 H 2.767118 2.510401 0.000000 9 H 3.283501 4.177291 2.334126 0.000000 10 H 3.338410 4.775925 4.177278 2.510395 0.000000 11 H 2.146434 4.297591 4.146432 3.349143 2.498197 12 H 1.086267 2.498196 3.349126 4.146459 4.297591 13 H 3.440776 2.532305 1.758467 2.924217 4.193112 14 H 3.869031 4.193099 2.924226 1.758466 2.532309 15 C 3.251015 3.869287 5.366217 5.366232 3.869316 16 C 2.489417 2.178682 3.444057 3.935478 3.488107 17 C 2.876946 3.488106 3.935482 3.444058 2.178683 18 H 2.898440 3.962200 5.410633 5.410662 3.962254 19 H 3.442758 2.497879 3.701828 4.392642 4.204884 20 H 3.880635 4.204899 4.392674 3.701836 2.497874 21 H 4.321000 4.751823 6.402526 6.402537 4.751845 22 O 3.448627 4.309671 5.176748 4.633977 2.770857 23 O 2.973129 2.770851 4.633978 5.176762 4.309693 11 12 13 14 15 11 H 0.000000 12 H 2.560405 0.000000 13 H 4.907899 4.254336 0.000000 14 H 4.254341 4.907898 2.338721 0.000000 15 C 3.779031 3.779011 4.958714 4.958706 0.000000 16 C 3.886653 3.335869 2.701670 3.306433 2.305414 17 C 3.335863 3.886644 3.306466 2.701662 2.305416 18 H 3.190246 3.190207 5.357794 5.357800 1.099090 19 H 4.921580 4.252998 2.470214 3.421206 3.104433 20 H 4.252991 4.921579 3.421269 2.470221 3.104425 21 H 4.763587 4.763571 5.856460 5.856447 1.096300 22 O 3.502749 4.255636 4.663249 4.050956 1.412086 23 O 4.255678 3.502777 4.050956 4.663223 1.412086 16 17 18 19 20 16 C 0.000000 17 C 1.553673 0.000000 18 H 2.887710 2.887719 0.000000 19 H 1.096652 2.219187 3.852363 0.000000 20 H 2.219188 1.096652 3.852366 2.395708 0.000000 21 H 3.163646 3.163645 1.803094 3.741131 3.741114 22 O 2.362008 1.426377 2.072088 3.098725 2.033842 23 O 1.426377 2.362007 2.072089 2.033840 3.098708 21 22 23 21 H 0.000000 22 O 2.046526 0.000000 23 O 2.046525 2.281386 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 -0.728262 1.294966 0.106178 2 6 0 -2.035130 0.777377 -0.563651 3 6 0 -2.035134 -0.777341 -0.563688 4 6 0 -0.728277 -1.294970 0.106133 5 6 0 -0.623863 -0.669296 1.478064 6 6 0 -0.623852 0.669243 1.478087 7 1 0 -0.710871 2.387960 0.139932 8 1 0 -2.898811 1.167070 -0.016461 9 1 0 -2.898825 -1.167056 -0.016532 10 1 0 -0.710901 -2.387965 0.139849 11 1 0 -0.555525 -1.280245 2.373635 12 1 0 -0.555505 1.280160 2.373679 13 1 0 -2.106494 1.169403 -1.586313 14 1 0 -2.106484 -1.169317 -1.586370 15 6 0 2.329649 -0.000001 0.295699 16 6 0 0.438959 0.776843 -0.770480 17 6 0 0.438959 -0.776830 -0.770495 18 1 0 2.194778 0.000001 1.386482 19 1 0 0.355974 1.197871 -1.779684 20 1 0 0.355993 -1.197838 -1.779710 21 1 0 3.396177 -0.000005 0.041942 22 8 0 1.727632 -1.140692 -0.279093 23 8 0 1.727643 1.140694 -0.279098 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0414518 1.1654873 1.0624812 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 675.3551154269 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Cyclohexadiene and dioxole\CP2215_endo_B3LYP_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000001 0.002173 0.000000 Ang= 0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585627358 A.U. after 11 cycles NFock= 11 Conv=0.39D-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 0.000516370 0.000584922 -0.000353513 2 6 0.000507112 -0.000605701 -0.000184623 3 6 0.000507173 0.000605713 -0.000184696 4 6 0.000516282 -0.000584926 -0.000353472 5 6 0.000090574 0.000309075 -0.000342386 6 6 0.000090491 -0.000309111 -0.000342356 7 1 -0.000182094 -0.000101179 0.000067938 8 1 -0.000055450 -0.000120986 0.000068477 9 1 -0.000055473 0.000120975 0.000068531 10 1 -0.000182146 0.000101175 0.000068001 11 1 -0.000027699 -0.000112142 0.000413469 12 1 -0.000027653 0.000112151 0.000413479 13 1 -0.000296107 0.000088303 -0.000011136 14 1 -0.000296075 -0.000088261 -0.000011111 15 6 -0.000361145 -0.000000067 -0.000757673 16 6 -0.001182148 -0.000966092 0.000435588 17 6 -0.001182051 0.000966106 0.000435607 18 1 -0.000628219 -0.000000012 0.000269482 19 1 0.000966118 0.000795717 -0.000290126 20 1 0.000966267 -0.000795797 -0.000290113 21 1 -0.000241383 0.000000001 0.000484345 22 8 0.000278625 0.001037416 0.000198011 23 8 0.000278632 -0.001037279 0.000198275 ------------------------------------------------------------------- Cartesian Forces: Max 0.001182148 RMS 0.000483340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000827605 RMS 0.000219221 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= -4.74D-03 DEPred=-4.88D-03 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 3.31D-01 DXNew= 5.0454D-01 9.9300D-01 Trust test= 9.73D-01 RLast= 3.31D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00147 0.00301 0.00646 0.01074 0.01354 Eigenvalues --- 0.01935 0.02159 0.02587 0.02604 0.03345 Eigenvalues --- 0.03462 0.04016 0.04057 0.04093 0.04364 Eigenvalues --- 0.04524 0.04826 0.05583 0.06111 0.06512 Eigenvalues --- 0.06962 0.07017 0.07848 0.07933 0.08120 Eigenvalues --- 0.08638 0.08909 0.09693 0.10021 0.10034 Eigenvalues --- 0.10547 0.10685 0.10957 0.11421 0.12091 Eigenvalues --- 0.16665 0.16853 0.19296 0.19977 0.21985 Eigenvalues --- 0.22291 0.23697 0.24252 0.25176 0.25352 Eigenvalues --- 0.26699 0.27916 0.28211 0.29772 0.31370 Eigenvalues --- 0.31427 0.31473 0.31677 0.31710 0.31789 Eigenvalues --- 0.32385 0.32543 0.32750 0.34109 0.37724 Eigenvalues --- 0.37890 0.38096 0.52280 RFO step: Lambda=-1.17872001D-04 EMin= 1.46639772D-03 Quartic linear search produced a step of 0.06443. Iteration 1 RMS(Cart)= 0.00968347 RMS(Int)= 0.00007647 Iteration 2 RMS(Cart)= 0.00008692 RMS(Int)= 0.00003202 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94244 0.00007 0.00031 -0.00002 0.00029 2.94273 R2 2.85628 0.00008 -0.00035 -0.00040 -0.00076 2.85552 R3 2.06671 0.00011 -0.00164 0.00223 0.00059 2.06729 R4 2.92718 0.00016 -0.00052 0.00099 0.00047 2.92765 R5 2.93799 0.00029 0.00099 0.00133 0.00233 2.94033 R6 2.06769 0.00003 -0.00125 0.00116 -0.00009 2.06760 R7 2.07407 -0.00004 -0.00063 0.00044 -0.00020 2.07387 R8 2.94244 0.00007 0.00031 -0.00002 0.00029 2.94273 R9 2.06769 0.00003 -0.00125 0.00116 -0.00009 2.06760 R10 2.07407 -0.00004 -0.00063 0.00044 -0.00020 2.07387 R11 2.85628 0.00008 -0.00035 -0.00039 -0.00076 2.85552 R12 2.06671 0.00011 -0.00164 0.00223 0.00059 2.06729 R13 2.92718 0.00016 -0.00052 0.00099 0.00047 2.92765 R14 2.52947 0.00025 -0.00034 0.00064 0.00027 2.52974 R15 2.05275 0.00028 0.00098 -0.00023 0.00075 2.05350 R16 2.05275 0.00028 0.00098 -0.00023 0.00075 2.05350 R17 2.07698 0.00019 -0.00008 0.00125 0.00117 2.07815 R18 2.07171 0.00012 -0.00032 0.00093 0.00061 2.07232 R19 2.66846 0.00083 -0.00343 0.00674 0.00333 2.67178 R20 2.66846 0.00083 -0.00343 0.00674 0.00333 2.67178 R21 2.93602 0.00032 -0.00060 0.00065 0.00005 2.93607 R22 2.07237 0.00003 -0.00115 0.00185 0.00070 2.07307 R23 2.69546 0.00046 -0.00215 -0.00047 -0.00262 2.69284 R24 2.07237 0.00003 -0.00115 0.00185 0.00070 2.07307 R25 2.69546 0.00046 -0.00215 -0.00047 -0.00263 2.69284 A1 1.88686 0.00006 0.00093 0.00177 0.00270 1.88956 A2 1.93782 -0.00010 -0.00076 0.00152 0.00076 1.93857 A3 1.85230 0.00007 0.00014 -0.00112 -0.00100 1.85130 A4 1.96559 0.00006 0.00045 -0.00118 -0.00074 1.96485 A5 1.89987 0.00003 -0.00010 -0.00023 -0.00032 1.89956 A6 1.91747 -0.00012 -0.00063 -0.00076 -0.00139 1.91608 A7 1.90967 -0.00005 -0.00054 -0.00022 -0.00077 1.90890 A8 1.90602 -0.00003 -0.00004 0.00042 0.00039 1.90641 A9 1.91418 -0.00011 -0.00076 -0.00165 -0.00242 1.91176 A10 1.93495 0.00011 0.00067 0.00127 0.00193 1.93689 A11 1.93602 0.00000 0.00011 -0.00146 -0.00136 1.93466 A12 1.86234 0.00007 0.00059 0.00167 0.00226 1.86460 A13 1.90967 -0.00005 -0.00054 -0.00022 -0.00077 1.90890 A14 1.93495 0.00011 0.00067 0.00127 0.00193 1.93689 A15 1.93602 0.00000 0.00011 -0.00146 -0.00136 1.93466 A16 1.90602 -0.00003 -0.00004 0.00042 0.00039 1.90641 A17 1.91418 -0.00011 -0.00076 -0.00165 -0.00242 1.91176 A18 1.86234 0.00007 0.00059 0.00167 0.00226 1.86460 A19 1.88686 0.00006 0.00093 0.00177 0.00270 1.88956 A20 1.93781 -0.00010 -0.00076 0.00152 0.00076 1.93857 A21 1.85230 0.00007 0.00014 -0.00113 -0.00100 1.85130 A22 1.96559 0.00006 0.00045 -0.00118 -0.00074 1.96485 A23 1.89987 0.00003 -0.00010 -0.00022 -0.00031 1.89956 A24 1.91747 -0.00012 -0.00063 -0.00076 -0.00139 1.91608 A25 1.99760 -0.00005 -0.00023 -0.00004 -0.00027 1.99733 A26 2.11748 0.00036 0.00260 0.00062 0.00322 2.12071 A27 2.16810 -0.00031 -0.00238 -0.00058 -0.00296 2.16514 A28 1.99760 -0.00005 -0.00023 -0.00005 -0.00027 1.99733 A29 2.11748 0.00036 0.00260 0.00062 0.00322 2.12071 A30 2.16810 -0.00031 -0.00238 -0.00058 -0.00296 2.16514 A31 1.92740 -0.00059 -0.00630 0.00031 -0.00599 1.92141 A32 1.93014 0.00011 0.00096 -0.00186 -0.00091 1.92923 A33 1.93014 0.00011 0.00096 -0.00186 -0.00091 1.92923 A34 1.89709 0.00026 0.00157 0.00054 0.00206 1.89915 A35 1.89708 0.00026 0.00157 0.00055 0.00207 1.89915 A36 1.88084 -0.00014 0.00167 0.00244 0.00400 1.88484 A37 1.91187 -0.00006 -0.00015 -0.00022 -0.00038 1.91148 A38 1.91281 -0.00023 -0.00273 -0.00186 -0.00475 1.90806 A39 1.98286 0.00024 0.00214 0.00062 0.00278 1.98564 A40 1.96483 -0.00027 -0.00188 -0.00828 -0.01027 1.95456 A41 1.82874 0.00011 -0.00022 0.00275 0.00249 1.83123 A42 1.86237 0.00024 0.00317 0.00707 0.01032 1.87269 A43 1.91187 -0.00006 -0.00015 -0.00022 -0.00038 1.91148 A44 1.91281 -0.00023 -0.00273 -0.00186 -0.00475 1.90806 A45 1.98286 0.00024 0.00214 0.00063 0.00278 1.98564 A46 1.96483 -0.00027 -0.00188 -0.00828 -0.01027 1.95456 A47 1.82874 0.00011 -0.00022 0.00275 0.00249 1.83123 A48 1.86237 0.00024 0.00317 0.00706 0.01031 1.87269 A49 1.89583 0.00001 -0.00030 0.00129 0.00091 1.89674 A50 1.89583 0.00001 -0.00030 0.00129 0.00092 1.89674 D1 -0.95567 -0.00004 -0.00001 0.00098 0.00097 -0.95470 D2 1.16513 0.00004 0.00045 0.00267 0.00311 1.16824 D3 -3.08295 0.00005 0.00070 0.00399 0.00468 -3.07827 D4 -3.11996 -0.00010 -0.00072 0.00025 -0.00046 -3.12041 D5 -0.99916 -0.00001 -0.00026 0.00194 0.00169 -0.99747 D6 1.03595 0.00000 0.00000 0.00326 0.00326 1.03921 D7 1.08022 0.00006 0.00038 0.00101 0.00141 1.08163 D8 -3.08216 0.00014 0.00085 0.00269 0.00355 -3.07861 D9 -1.04705 0.00015 0.00110 0.00401 0.00512 -1.04193 D10 1.00873 0.00004 0.00016 -0.00100 -0.00084 1.00789 D11 -2.13306 0.00006 0.00016 -0.00149 -0.00134 -2.13440 D12 -3.12696 0.00000 0.00014 0.00141 0.00156 -3.12540 D13 0.01444 0.00001 0.00013 0.00092 0.00105 0.01549 D14 -0.99609 -0.00009 -0.00044 -0.00049 -0.00093 -0.99702 D15 2.14531 -0.00008 -0.00044 -0.00099 -0.00143 2.14388 D16 -1.08170 -0.00005 -0.00064 -0.00099 -0.00165 -1.08335 D17 1.08202 -0.00058 -0.00513 -0.01277 -0.01786 1.06416 D18 -3.11988 -0.00029 -0.00157 -0.00468 -0.00624 -3.12612 D19 0.94543 0.00008 0.00046 0.00037 0.00082 0.94626 D20 3.10915 -0.00046 -0.00403 -0.01140 -0.01538 3.09377 D21 -1.09274 -0.00016 -0.00047 -0.00331 -0.00377 -1.09651 D22 3.10520 0.00010 0.00054 -0.00174 -0.00122 3.10398 D23 -1.01427 -0.00044 -0.00395 -0.01352 -0.01742 -1.03169 D24 1.06702 -0.00014 -0.00039 -0.00542 -0.00581 1.06121 D25 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D26 2.10326 0.00000 0.00003 0.00117 0.00119 2.10446 D27 -2.11408 0.00016 0.00125 0.00313 0.00438 -2.10970 D28 -2.10323 0.00000 -0.00003 -0.00120 -0.00122 -2.10446 D29 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D30 2.06586 0.00016 0.00122 0.00195 0.00317 2.06903 D31 2.11411 -0.00016 -0.00125 -0.00316 -0.00441 2.10970 D32 -2.06583 -0.00016 -0.00122 -0.00198 -0.00320 -2.06903 D33 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D34 0.95565 0.00004 0.00001 -0.00096 -0.00095 0.95470 D35 3.11994 0.00010 0.00072 -0.00024 0.00047 3.12041 D36 -1.08024 -0.00006 -0.00038 -0.00099 -0.00139 -1.08163 D37 -1.16515 -0.00004 -0.00045 -0.00265 -0.00309 -1.16824 D38 0.99914 0.00001 0.00026 -0.00192 -0.00167 0.99747 D39 3.08214 -0.00014 -0.00085 -0.00268 -0.00354 3.07861 D40 3.08293 -0.00005 -0.00070 -0.00397 -0.00466 3.07827 D41 -1.03597 0.00000 0.00000 -0.00324 -0.00324 -1.03921 D42 1.04704 -0.00015 -0.00110 -0.00400 -0.00511 1.04193 D43 -1.00873 -0.00004 -0.00016 0.00100 0.00084 -1.00789 D44 2.13306 -0.00006 -0.00016 0.00149 0.00134 2.13440 D45 3.12696 0.00000 -0.00014 -0.00141 -0.00155 3.12540 D46 -0.01444 -0.00001 -0.00013 -0.00092 -0.00106 -0.01549 D47 0.99609 0.00009 0.00044 0.00049 0.00093 0.99702 D48 -2.14530 0.00008 0.00044 0.00098 0.00143 -2.14388 D49 1.08168 0.00005 0.00064 0.00101 0.00167 1.08335 D50 -1.08204 0.00058 0.00513 0.01279 0.01788 -1.06416 D51 3.11985 0.00029 0.00157 0.00470 0.00627 3.12612 D52 -0.94546 -0.00008 -0.00046 -0.00035 -0.00080 -0.94626 D53 -3.10917 0.00046 0.00403 0.01143 0.01541 -3.09377 D54 1.09272 0.00016 0.00047 0.00334 0.00379 1.09651 D55 -3.10522 -0.00010 -0.00054 0.00176 0.00124 -3.10398 D56 1.01425 0.00044 0.00395 0.01354 0.01744 1.03169 D57 -1.06705 0.00014 0.00039 0.00545 0.00583 -1.06121 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -3.14139 -0.00002 0.00000 0.00051 0.00051 -3.14087 D60 3.14139 0.00002 0.00000 -0.00051 -0.00052 3.14087 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.70505 0.00036 0.00383 0.02057 0.02441 1.72946 D63 -2.45955 -0.00013 -0.00235 0.02015 0.01776 -2.44178 D64 -0.40654 0.00024 0.00112 0.02242 0.02355 -0.38299 D65 -1.70504 -0.00036 -0.00383 -0.02059 -0.02443 -1.72946 D66 2.45956 0.00013 0.00235 -0.02016 -0.01778 2.44178 D67 0.40655 -0.00024 -0.00112 -0.02244 -0.02357 0.38299 D68 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D69 2.13295 -0.00053 -0.00508 -0.00820 -0.01323 2.11972 D70 -2.13311 -0.00031 -0.00233 -0.00226 -0.00459 -2.13769 D71 -2.13292 0.00053 0.00508 0.00816 0.01319 -2.11972 D72 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D73 2.01715 0.00021 0.00274 0.00592 0.00862 2.02577 D74 2.13315 0.00031 0.00233 0.00222 0.00455 2.13769 D75 -2.01710 -0.00021 -0.00274 -0.00597 -0.00867 -2.02577 D76 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D77 1.84268 0.00023 0.00179 0.01506 0.01684 1.85952 D78 -0.24348 0.00011 0.00096 0.01320 0.01414 -0.22934 D79 -2.33064 0.00025 0.00172 0.01798 0.01978 -2.31087 D80 -1.84271 -0.00023 -0.00179 -0.01502 -0.01681 -1.85952 D81 0.24345 -0.00011 -0.00096 -0.01316 -0.01411 0.22934 D82 2.33061 -0.00025 -0.00172 -0.01795 -0.01974 2.31087 Item Value Threshold Converged? Maximum Force 0.000828 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.069315 0.001800 NO RMS Displacement 0.009685 0.001200 NO Predicted change in Energy=-8.154904D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.493676 0.471128 0.015588 2 6 0 -0.190254 0.987635 -0.662107 3 6 0 -0.190245 2.543588 -0.662133 4 6 0 -1.493659 3.060135 0.015546 5 6 0 -1.593825 2.434994 1.387594 6 6 0 -1.593834 1.096315 1.387616 7 1 0 -1.512576 -0.622137 0.049796 8 1 0 0.676581 0.595975 -0.121444 9 1 0 0.676597 2.935256 -0.121484 10 1 0 -1.512544 4.153401 0.049718 11 1 0 -1.660017 3.043507 2.285466 12 1 0 -1.660034 0.487832 2.285508 13 1 0 -0.129335 0.597050 -1.685883 14 1 0 -0.129322 2.934138 -1.685922 15 6 0 -4.565991 1.765655 0.192832 16 6 0 -2.664730 0.988775 -0.856670 17 6 0 -2.664720 2.542475 -0.856696 18 1 0 -4.456940 1.765673 1.287121 19 1 0 -2.572027 0.578020 -1.869657 20 1 0 -2.572010 2.953195 -1.869696 21 1 0 -5.628172 1.765657 -0.079844 22 8 0 -3.951579 2.909420 -0.366866 23 8 0 -3.951593 0.621863 -0.366827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557228 0.000000 3 C 2.540341 1.555953 0.000000 4 C 2.589008 2.540341 1.557228 0.000000 5 C 2.397750 2.875089 2.486607 1.511077 0.000000 6 C 1.511077 2.486607 2.875089 2.397750 1.338680 7 H 1.093963 2.201524 3.503887 3.682480 3.338017 8 H 2.178160 1.094129 2.199302 3.286456 3.288454 9 H 3.286457 2.199302 1.094129 2.178160 2.771713 10 H 3.682480 3.503887 2.201524 1.093963 2.179321 11 H 3.434698 3.882654 3.331440 2.276069 1.086666 12 H 2.276069 3.331440 3.882654 3.434699 2.145244 13 H 2.184556 1.097445 2.200179 3.289837 3.868983 14 H 3.289836 2.200178 1.097445 2.184556 3.440991 15 C 3.338614 4.525849 4.525849 3.338613 3.272498 16 C 1.549245 2.482113 2.928884 2.534304 2.876649 17 C 2.534305 2.928885 2.482112 1.549245 2.489017 18 H 3.474706 4.754938 4.754938 3.474704 2.942025 19 H 2.174492 2.701629 3.315789 3.298145 3.874909 20 H 3.298145 3.315789 2.701628 2.174492 3.440250 21 H 4.333472 5.524066 5.524065 4.333472 4.344807 22 O 3.483221 4.234145 3.790600 2.492052 2.976947 23 O 2.492052 3.790601 4.234144 3.483220 3.453188 6 7 8 9 10 6 C 0.000000 7 H 2.179321 0.000000 8 H 2.771712 2.511081 0.000000 9 H 3.288456 4.180533 2.339281 0.000000 10 H 3.338017 4.775538 4.180532 2.511081 0.000000 11 H 2.145244 4.296150 4.152508 3.356321 2.500436 12 H 1.086666 2.500436 3.356320 4.152510 4.296150 13 H 3.440991 2.532262 1.759822 2.926445 4.192042 14 H 3.868983 4.192041 2.926445 1.759822 2.532263 15 C 3.272498 3.878835 5.380659 5.380659 3.878834 16 C 2.489016 2.178114 3.443720 3.936209 3.487682 17 C 2.876649 3.487683 3.936210 3.443720 2.178113 18 H 2.942025 3.987717 5.450256 5.450256 3.987715 19 H 3.440250 2.499423 3.689177 4.377924 4.194026 20 H 3.874909 4.194026 4.377924 3.689175 2.499423 21 H 4.344807 4.759885 6.412473 6.412473 4.759885 22 O 3.453189 4.312103 5.179973 4.634748 2.769462 23 O 2.976945 2.769462 4.634748 5.179973 4.312103 11 12 13 14 15 11 H 0.000000 12 H 2.555675 0.000000 13 H 4.909150 4.257571 0.000000 14 H 4.257572 4.909150 2.337088 0.000000 15 C 3.802198 3.802198 4.957734 4.957732 0.000000 16 C 3.886436 3.336711 2.696158 3.301574 2.306468 17 C 3.336711 3.886437 3.301576 2.696156 2.306467 18 H 3.233006 3.233007 5.378902 5.378901 1.099710 19 H 4.916852 4.255028 2.449669 3.398803 3.104872 20 H 4.255028 4.916853 3.398804 2.449666 3.104873 21 H 4.793104 4.793104 5.846556 5.846554 1.096622 22 O 3.507720 4.260322 4.657940 4.043535 1.413846 23 O 4.260321 3.507718 4.043536 4.657938 1.413846 16 17 18 19 20 16 C 0.000000 17 C 1.553699 0.000000 18 H 2.900246 2.900246 0.000000 19 H 1.097022 2.212185 3.863763 0.000000 20 H 2.212186 1.097022 3.863763 2.375175 0.000000 21 H 3.160537 3.160537 1.800106 3.735497 3.735498 22 O 2.363210 1.424987 2.073455 3.097898 2.040497 23 O 1.424988 2.363210 2.073455 2.040497 3.097899 21 22 23 21 H 0.000000 22 O 2.049766 0.000000 23 O 2.049766 2.287556 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 -0.730855 1.294502 0.107983 2 6 0 -2.034273 0.777986 -0.569712 3 6 0 -2.034272 -0.777968 -0.569738 4 6 0 -0.730854 -1.294506 0.107941 5 6 0 -0.630692 -0.669364 1.479990 6 6 0 -0.630692 0.669316 1.480012 7 1 0 -0.711962 2.387767 0.142192 8 1 0 -2.901111 1.169640 -0.029048 9 1 0 -2.901110 -1.169641 -0.029088 10 1 0 -0.711961 -2.387771 0.142114 11 1 0 -0.564496 -1.277876 2.377862 12 1 0 -0.564496 1.277799 2.377903 13 1 0 -2.095194 1.168570 -1.593487 14 1 0 -2.095192 -1.168518 -1.593527 15 6 0 2.341470 -0.000004 0.285227 16 6 0 0.440203 0.776862 -0.764274 17 6 0 0.440203 -0.776837 -0.764300 18 1 0 2.232418 -0.000023 1.379517 19 1 0 0.347497 1.187617 -1.777262 20 1 0 0.347497 -1.187559 -1.777301 21 1 0 3.403651 0.000001 0.012551 22 8 0 1.727065 -1.143773 -0.274470 23 8 0 1.727064 1.143783 -0.274431 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0402513 1.1628625 1.0598793 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9697537959 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Cyclohexadiene and dioxole\CP2215_endo_B3LYP_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000455 -0.000001 Ang= -0.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585707548 A.U. after 10 cycles NFock= 10 Conv=0.30D-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 -0.000001017 -0.000046919 0.000002223 2 6 0.000029216 -0.000034976 0.000015477 3 6 0.000029196 0.000035005 0.000015480 4 6 -0.000000988 0.000046930 0.000002276 5 6 0.000063885 0.000044092 0.000016797 6 6 0.000063920 -0.000044002 0.000016816 7 1 -0.000000933 0.000027318 -0.000000697 8 1 -0.000008309 -0.000006562 -0.000000404 9 1 -0.000008306 0.000006543 -0.000000405 10 1 -0.000000915 -0.000027319 -0.000000680 11 1 -0.000003180 0.000000749 0.000003912 12 1 -0.000003172 -0.000000771 0.000003926 13 1 0.000001335 0.000001347 0.000002850 14 1 0.000001335 -0.000001328 0.000002858 15 6 0.000031526 -0.000000015 -0.000154797 16 6 0.000145900 -0.000024561 -0.000046045 17 6 0.000146093 0.000024459 -0.000046066 18 1 -0.000044952 -0.000000013 -0.000044249 19 1 -0.000093750 -0.000020135 -0.000002103 20 1 -0.000093775 0.000020094 -0.000002075 21 1 -0.000013124 0.000000012 -0.000043631 22 8 -0.000120029 -0.000205536 0.000129297 23 8 -0.000119953 0.000205588 0.000129240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205588 RMS 0.000062284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000168457 RMS 0.000040408 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= -8.02D-05 DEPred=-8.15D-05 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 8.99D-02 DXNew= 8.4853D-01 2.6971D-01 Trust test= 9.83D-01 RLast= 8.99D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00147 0.00301 0.00598 0.01072 0.01354 Eigenvalues --- 0.01943 0.02159 0.02587 0.02743 0.03345 Eigenvalues --- 0.03461 0.04057 0.04068 0.04130 0.04362 Eigenvalues --- 0.04524 0.04825 0.05610 0.06110 0.06531 Eigenvalues --- 0.06962 0.07010 0.07847 0.07890 0.08177 Eigenvalues --- 0.08659 0.08908 0.09703 0.10015 0.10032 Eigenvalues --- 0.10501 0.10683 0.10956 0.11421 0.12090 Eigenvalues --- 0.16718 0.16850 0.19294 0.19975 0.21984 Eigenvalues --- 0.22297 0.23695 0.24257 0.25177 0.25350 Eigenvalues --- 0.26677 0.28157 0.28207 0.29747 0.31369 Eigenvalues --- 0.31427 0.31473 0.31670 0.31709 0.31789 Eigenvalues --- 0.32385 0.32562 0.32745 0.34169 0.37709 Eigenvalues --- 0.37890 0.37905 0.52269 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.99295470D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02651 -0.02651 Iteration 1 RMS(Cart)= 0.00197895 RMS(Int)= 0.00000442 Iteration 2 RMS(Cart)= 0.00000502 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94273 0.00001 0.00001 0.00004 0.00005 2.94278 R2 2.85552 0.00001 -0.00002 0.00007 0.00005 2.85557 R3 2.06729 -0.00003 0.00002 -0.00011 -0.00009 2.06720 R4 2.92765 0.00009 0.00001 0.00003 0.00005 2.92770 R5 2.94033 0.00005 0.00006 0.00017 0.00023 2.94056 R6 2.06760 -0.00001 0.00000 -0.00003 -0.00003 2.06757 R7 2.07387 0.00000 -0.00001 -0.00001 -0.00001 2.07386 R8 2.94273 0.00001 0.00001 0.00004 0.00005 2.94278 R9 2.06760 -0.00001 0.00000 -0.00003 -0.00003 2.06757 R10 2.07387 0.00000 -0.00001 -0.00001 -0.00001 2.07386 R11 2.85552 0.00001 -0.00002 0.00007 0.00005 2.85557 R12 2.06729 -0.00003 0.00002 -0.00011 -0.00009 2.06720 R13 2.92765 0.00009 0.00001 0.00003 0.00005 2.92769 R14 2.52974 0.00004 0.00001 0.00009 0.00010 2.52983 R15 2.05350 0.00000 0.00002 0.00000 0.00002 2.05352 R16 2.05350 0.00000 0.00002 0.00000 0.00002 2.05352 R17 2.07815 -0.00005 0.00003 0.00009 0.00012 2.07827 R18 2.07232 0.00002 0.00002 0.00023 0.00025 2.07256 R19 2.67178 -0.00017 0.00009 -0.00087 -0.00078 2.67100 R20 2.67178 -0.00017 0.00009 -0.00087 -0.00078 2.67100 R21 2.93607 0.00001 0.00000 -0.00018 -0.00018 2.93589 R22 2.07307 0.00000 0.00002 0.00000 0.00002 2.07309 R23 2.69284 0.00011 -0.00007 0.00035 0.00028 2.69312 R24 2.07307 0.00000 0.00002 0.00000 0.00002 2.07309 R25 2.69284 0.00011 -0.00007 0.00035 0.00028 2.69312 A1 1.88956 -0.00004 0.00007 -0.00014 -0.00007 1.88949 A2 1.93857 0.00001 0.00002 0.00001 0.00003 1.93861 A3 1.85130 -0.00001 -0.00003 0.00019 0.00017 1.85147 A4 1.96485 -0.00001 -0.00002 0.00003 0.00001 1.96486 A5 1.89956 0.00005 -0.00001 -0.00011 -0.00012 1.89944 A6 1.91608 -0.00001 -0.00004 0.00002 -0.00001 1.91607 A7 1.90890 0.00000 -0.00002 0.00000 -0.00002 1.90888 A8 1.90641 -0.00001 0.00001 -0.00009 -0.00008 1.90634 A9 1.91176 0.00000 -0.00006 0.00007 0.00000 1.91176 A10 1.93689 0.00001 0.00005 0.00008 0.00013 1.93701 A11 1.93466 0.00000 -0.00004 -0.00006 -0.00009 1.93457 A12 1.86460 0.00000 0.00006 0.00000 0.00006 1.86466 A13 1.90890 0.00000 -0.00002 0.00000 -0.00002 1.90888 A14 1.93689 0.00001 0.00005 0.00008 0.00013 1.93701 A15 1.93466 0.00000 -0.00004 -0.00006 -0.00009 1.93457 A16 1.90641 -0.00001 0.00001 -0.00009 -0.00008 1.90634 A17 1.91176 0.00000 -0.00006 0.00007 0.00000 1.91176 A18 1.86460 0.00000 0.00006 0.00000 0.00006 1.86466 A19 1.88956 -0.00004 0.00007 -0.00014 -0.00007 1.88949 A20 1.93857 0.00001 0.00002 0.00001 0.00003 1.93861 A21 1.85130 -0.00001 -0.00003 0.00020 0.00017 1.85147 A22 1.96485 -0.00001 -0.00002 0.00003 0.00001 1.96486 A23 1.89956 0.00005 -0.00001 -0.00011 -0.00012 1.89944 A24 1.91608 -0.00001 -0.00004 0.00002 -0.00001 1.91607 A25 1.99733 0.00000 -0.00001 0.00001 0.00000 1.99734 A26 2.12071 0.00000 0.00009 0.00000 0.00009 2.12080 A27 2.16514 0.00000 -0.00008 -0.00001 -0.00009 2.16505 A28 1.99733 0.00000 -0.00001 0.00001 0.00000 1.99734 A29 2.12071 0.00000 0.00009 0.00000 0.00009 2.12080 A30 2.16514 0.00000 -0.00008 -0.00001 -0.00009 2.16505 A31 1.92141 0.00000 -0.00016 -0.00049 -0.00065 1.92076 A32 1.92923 0.00001 -0.00002 -0.00011 -0.00013 1.92910 A33 1.92923 0.00001 -0.00002 -0.00011 -0.00014 1.92910 A34 1.89915 0.00001 0.00005 0.00005 0.00011 1.89926 A35 1.89915 0.00001 0.00005 0.00005 0.00011 1.89926 A36 1.88484 -0.00004 0.00011 0.00064 0.00074 1.88558 A37 1.91148 0.00000 -0.00001 0.00006 0.00005 1.91154 A38 1.90806 -0.00001 -0.00013 0.00068 0.00055 1.90861 A39 1.98564 0.00011 0.00007 -0.00035 -0.00028 1.98536 A40 1.95456 0.00003 -0.00027 0.00032 0.00004 1.95460 A41 1.83123 -0.00008 0.00007 -0.00008 -0.00001 1.83121 A42 1.87269 -0.00005 0.00027 -0.00067 -0.00039 1.87229 A43 1.91148 0.00000 -0.00001 0.00006 0.00005 1.91154 A44 1.90806 -0.00001 -0.00013 0.00068 0.00055 1.90861 A45 1.98564 0.00011 0.00007 -0.00035 -0.00028 1.98536 A46 1.95456 0.00003 -0.00027 0.00032 0.00004 1.95460 A47 1.83123 -0.00008 0.00007 -0.00008 -0.00001 1.83121 A48 1.87269 -0.00005 0.00027 -0.00067 -0.00039 1.87229 A49 1.89674 0.00011 0.00002 0.00113 0.00114 1.89788 A50 1.89674 0.00011 0.00002 0.00113 0.00114 1.89788 D1 -0.95470 -0.00002 0.00003 -0.00008 -0.00006 -0.95476 D2 1.16824 -0.00002 0.00008 -0.00004 0.00004 1.16828 D3 -3.07827 -0.00002 0.00012 -0.00005 0.00007 -3.07820 D4 -3.12041 0.00000 -0.00001 -0.00003 -0.00004 -3.12045 D5 -0.99747 0.00001 0.00004 0.00001 0.00006 -0.99741 D6 1.03921 0.00000 0.00009 0.00000 0.00009 1.03930 D7 1.08163 0.00001 0.00004 -0.00018 -0.00014 1.08149 D8 -3.07861 0.00002 0.00009 -0.00014 -0.00005 -3.07866 D9 -1.04193 0.00001 0.00014 -0.00015 -0.00002 -1.04195 D10 1.00789 0.00003 -0.00002 0.00010 0.00008 1.00797 D11 -2.13440 0.00001 -0.00004 -0.00003 -0.00007 -2.13447 D12 -3.12540 0.00001 0.00004 0.00003 0.00008 -3.12533 D13 0.01549 -0.00001 0.00003 -0.00010 -0.00007 0.01542 D14 -0.99702 0.00003 -0.00002 0.00001 -0.00002 -0.99703 D15 2.14388 0.00001 -0.00004 -0.00013 -0.00017 2.14371 D16 -1.08335 -0.00001 -0.00004 0.00014 0.00010 -1.08325 D17 1.06416 0.00002 -0.00047 0.00101 0.00054 1.06470 D18 -3.12612 0.00002 -0.00017 0.00041 0.00025 -3.12587 D19 0.94626 -0.00003 0.00002 0.00002 0.00004 0.94630 D20 3.09377 0.00000 -0.00041 0.00090 0.00049 3.09425 D21 -1.09651 0.00000 -0.00010 0.00029 0.00019 -1.09632 D22 3.10398 -0.00001 -0.00003 0.00000 -0.00004 3.10395 D23 -1.03169 0.00002 -0.00046 0.00087 0.00041 -1.03128 D24 1.06121 0.00002 -0.00015 0.00027 0.00012 1.06133 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.10446 0.00000 0.00003 -0.00006 -0.00003 2.10443 D27 -2.10970 0.00000 0.00012 -0.00005 0.00007 -2.10963 D28 -2.10446 0.00000 -0.00003 0.00006 0.00003 -2.10443 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.06903 0.00000 0.00008 0.00001 0.00009 2.06913 D31 2.10970 0.00000 -0.00012 0.00005 -0.00007 2.10963 D32 -2.06903 0.00000 -0.00008 -0.00001 -0.00010 -2.06913 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 0.95470 0.00002 -0.00003 0.00008 0.00006 0.95476 D35 3.12041 0.00000 0.00001 0.00003 0.00004 3.12045 D36 -1.08163 -0.00001 -0.00004 0.00018 0.00015 -1.08149 D37 -1.16824 0.00002 -0.00008 0.00005 -0.00004 -1.16828 D38 0.99747 -0.00001 -0.00004 -0.00001 -0.00005 0.99741 D39 3.07861 -0.00002 -0.00009 0.00015 0.00005 3.07866 D40 3.07827 0.00002 -0.00012 0.00006 -0.00007 3.07820 D41 -1.03921 0.00000 -0.00009 0.00000 -0.00009 -1.03930 D42 1.04193 -0.00001 -0.00014 0.00016 0.00002 1.04195 D43 -1.00789 -0.00003 0.00002 -0.00010 -0.00008 -1.00797 D44 2.13440 -0.00001 0.00004 0.00003 0.00007 2.13447 D45 3.12540 -0.00001 -0.00004 -0.00003 -0.00008 3.12533 D46 -0.01549 0.00001 -0.00003 0.00010 0.00007 -0.01542 D47 0.99702 -0.00003 0.00002 0.00000 0.00002 0.99703 D48 -2.14388 -0.00001 0.00004 0.00013 0.00017 -2.14371 D49 1.08335 0.00001 0.00004 -0.00014 -0.00010 1.08325 D50 -1.06416 -0.00002 0.00047 -0.00102 -0.00054 -1.06470 D51 3.12612 -0.00002 0.00017 -0.00041 -0.00025 3.12587 D52 -0.94626 0.00003 -0.00002 -0.00002 -0.00004 -0.94630 D53 -3.09377 0.00000 0.00041 -0.00090 -0.00049 -3.09425 D54 1.09651 0.00000 0.00010 -0.00029 -0.00019 1.09632 D55 -3.10398 0.00001 0.00003 0.00000 0.00004 -3.10395 D56 1.03169 -0.00002 0.00046 -0.00087 -0.00041 1.03128 D57 -1.06121 -0.00002 0.00015 -0.00027 -0.00012 -1.06133 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -3.14087 0.00002 0.00001 0.00014 0.00015 -3.14072 D60 3.14087 -0.00002 -0.00001 -0.00014 -0.00015 3.14072 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.72946 0.00004 0.00065 0.00634 0.00699 1.73645 D63 -2.44178 0.00005 0.00047 0.00570 0.00617 -2.43562 D64 -0.38299 0.00005 0.00062 0.00614 0.00677 -0.37622 D65 -1.72946 -0.00004 -0.00065 -0.00634 -0.00699 -1.73645 D66 2.44178 -0.00005 -0.00047 -0.00569 -0.00617 2.43562 D67 0.38299 -0.00005 -0.00062 -0.00614 -0.00677 0.37622 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.11972 0.00001 -0.00035 0.00111 0.00076 2.12048 D70 -2.13769 -0.00008 -0.00012 0.00043 0.00031 -2.13738 D71 -2.11972 -0.00001 0.00035 -0.00111 -0.00076 -2.12048 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02577 -0.00009 0.00023 -0.00068 -0.00045 2.02532 D74 2.13769 0.00008 0.00012 -0.00043 -0.00031 2.13738 D75 -2.02577 0.00009 -0.00023 0.00068 0.00045 -2.02532 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.85952 0.00003 0.00045 0.00350 0.00394 1.86347 D78 -0.22934 0.00003 0.00037 0.00366 0.00404 -0.22530 D79 -2.31087 0.00006 0.00052 0.00366 0.00418 -2.30668 D80 -1.85952 -0.00003 -0.00045 -0.00350 -0.00395 -1.86347 D81 0.22934 -0.00003 -0.00037 -0.00367 -0.00404 0.22530 D82 2.31087 -0.00006 -0.00052 -0.00366 -0.00419 2.30668 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.015983 0.001800 NO RMS Displacement 0.001979 0.001200 NO Predicted change in Energy=-1.733713D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.492861 0.471088 0.015865 2 6 0 -0.189791 0.987573 -0.662582 3 6 0 -0.189781 2.543651 -0.662607 4 6 0 -1.492844 3.060175 0.015823 5 6 0 -1.592092 2.435020 1.387960 6 6 0 -1.592101 1.096290 1.387982 7 1 0 -1.511813 -0.622126 0.050074 8 1 0 0.677279 0.595790 -0.122419 9 1 0 0.677294 2.935440 -0.122458 10 1 0 -1.511782 4.153390 0.049995 11 1 0 -1.657822 3.043458 2.285930 12 1 0 -1.657838 0.487882 2.285972 13 1 0 -0.129518 0.597086 -1.686426 14 1 0 -0.129503 2.934103 -1.686465 15 6 0 -4.568128 1.765655 0.191554 16 6 0 -2.664595 0.988822 -0.855471 17 6 0 -2.664585 2.542428 -0.855496 18 1 0 -4.465397 1.765672 1.286519 19 1 0 -2.573457 0.578019 -1.868590 20 1 0 -2.573441 2.953196 -1.868629 21 1 0 -5.629023 1.765657 -0.086601 22 8 0 -3.951046 2.909394 -0.364205 23 8 0 -3.951061 0.621889 -0.364168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557254 0.000000 3 C 2.540445 1.556078 0.000000 4 C 2.589087 2.540445 1.557254 0.000000 5 C 2.397816 2.875112 2.486585 1.511102 0.000000 6 C 1.511102 2.486585 2.875112 2.397816 1.338731 7 H 1.093913 2.201534 3.503973 3.682509 3.338042 8 H 2.178114 1.094111 2.199490 3.286600 3.288473 9 H 3.286600 2.199490 1.094111 2.178114 2.771623 10 H 3.682509 3.503973 2.201534 1.093913 2.179310 11 H 3.434747 3.882717 3.331489 2.276155 1.086677 12 H 2.276155 3.331489 3.882718 3.434747 2.145249 13 H 2.184577 1.097438 2.200216 3.289851 3.868976 14 H 3.289851 2.200216 1.097438 2.184577 3.440979 15 C 3.341262 4.528222 4.528222 3.341263 3.276619 16 C 1.549269 2.482310 2.929060 2.534296 2.876584 17 C 2.534296 2.929060 2.482310 1.549269 2.488950 18 H 3.482310 4.762903 4.762903 3.482310 2.951983 19 H 2.174924 2.702601 3.316627 3.298459 3.875132 20 H 3.298459 3.316627 2.702601 2.174924 3.440483 21 H 4.335233 5.524710 5.524710 4.335233 4.349620 22 O 3.483168 4.234320 3.790769 2.491970 2.976538 23 O 2.491970 3.790769 4.234320 3.483169 3.452844 6 7 8 9 10 6 C 0.000000 7 H 2.179310 0.000000 8 H 2.771623 2.511015 0.000000 9 H 3.288473 4.180698 2.339651 0.000000 10 H 3.338042 4.775516 4.180698 2.511015 0.000000 11 H 2.145249 4.296146 4.152579 3.356302 2.500536 12 H 1.086677 2.500536 3.356302 4.152579 4.296146 13 H 3.440979 2.532321 1.759841 2.926575 4.192030 14 H 3.868976 4.192030 2.926575 1.759841 2.532321 15 C 3.276618 3.881053 5.383442 5.383443 3.881053 16 C 2.488950 2.178089 3.443829 3.936350 3.487598 17 C 2.876583 3.487598 3.936350 3.443829 2.178089 18 H 2.951983 3.994250 5.459015 5.459016 3.994250 19 H 3.440483 2.499741 3.690082 4.378789 4.194211 20 H 3.875132 4.194211 4.378789 3.690083 2.499741 21 H 4.349620 4.761471 6.413994 6.413994 4.761471 22 O 3.452844 4.311973 5.180021 4.634723 2.769314 23 O 2.976538 2.769314 4.634723 5.180021 4.311973 11 12 13 14 15 11 H 0.000000 12 H 2.555575 0.000000 13 H 4.909181 4.257656 0.000000 14 H 4.257656 4.909181 2.337017 0.000000 15 C 3.806452 3.806452 4.959195 4.959195 0.000000 16 C 3.886324 3.336639 2.696397 3.301721 2.307199 17 C 3.336639 3.886324 3.301721 2.696397 2.307199 18 H 3.242536 3.242536 5.385522 5.385522 1.099774 19 H 4.916992 4.255216 2.450792 3.399590 3.103769 20 H 4.255216 4.916992 3.399590 2.450793 3.103769 21 H 4.799179 4.799179 5.845473 5.845473 1.096754 22 O 3.507145 4.259807 4.658231 4.043906 1.413435 23 O 4.259808 3.507145 4.043906 4.658231 1.413435 16 17 18 19 20 16 C 0.000000 17 C 1.553605 0.000000 18 H 2.904222 2.904223 0.000000 19 H 1.097030 2.212140 3.865834 0.000000 20 H 2.212140 1.097030 3.865834 2.375177 0.000000 21 H 3.159505 3.159505 1.799857 3.731281 3.731281 22 O 2.363238 1.425137 2.073053 3.097779 2.040344 23 O 1.425137 2.363238 2.073053 2.040344 3.097779 21 22 23 21 H 0.000000 22 O 2.049587 0.000000 23 O 2.049587 2.287505 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 -0.731325 1.294542 0.107718 2 6 0 -2.034391 0.778048 -0.570729 3 6 0 -2.034391 -0.778029 -0.570755 4 6 0 -0.731325 -1.294545 0.107676 5 6 0 -0.632081 -0.669390 1.479813 6 6 0 -0.632081 0.669341 1.479835 7 1 0 -0.712380 2.387756 0.141927 8 1 0 -2.901464 1.169826 -0.030566 9 1 0 -2.901464 -1.169825 -0.030605 10 1 0 -0.712380 -2.387760 0.141848 11 1 0 -0.566347 -1.277827 2.377782 12 1 0 -0.566347 1.277749 2.377824 13 1 0 -2.094667 1.168535 -1.594574 14 1 0 -2.094667 -1.168482 -1.594612 15 6 0 2.343951 -0.000005 0.283406 16 6 0 0.440412 0.776815 -0.763618 17 6 0 0.440412 -0.776790 -0.763644 18 1 0 2.241220 -0.000022 1.378372 19 1 0 0.349272 1.187618 -1.776737 20 1 0 0.349272 -1.187559 -1.776776 21 1 0 3.404846 0.000000 0.005252 22 8 0 1.726876 -1.143748 -0.272352 23 8 0 1.726876 1.143757 -0.272315 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0407006 1.1623568 1.0593277 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9173079826 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Cyclohexadiene and dioxole\CP2215_endo_B3LYP_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000154 0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709542 A.U. after 7 cycles NFock= 7 Conv=0.93D-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 -0.000012839 -0.000003343 0.000004290 2 6 -0.000014293 0.000015696 0.000003750 3 6 -0.000014291 -0.000015705 0.000003736 4 6 -0.000012826 0.000003337 0.000004237 5 6 0.000016137 -0.000011596 0.000008867 6 6 0.000016141 0.000011552 0.000008840 7 1 0.000003954 -0.000003865 -0.000000020 8 1 0.000003384 0.000001267 0.000001848 9 1 0.000003387 -0.000001261 0.000001853 10 1 0.000003951 0.000003881 -0.000000016 11 1 -0.000000606 0.000001974 -0.000010731 12 1 -0.000000607 -0.000001954 -0.000010748 13 1 0.000005810 -0.000001771 -0.000000068 14 1 0.000005804 0.000001778 -0.000000068 15 6 -0.000079809 -0.000000008 0.000067319 16 6 -0.000003152 -0.000003729 -0.000004489 17 6 -0.000003201 0.000003738 -0.000004460 18 1 0.000005714 0.000000001 -0.000013787 19 1 -0.000006361 -0.000013098 -0.000000967 20 1 -0.000006352 0.000013106 -0.000000972 21 1 -0.000004414 0.000000000 -0.000034289 22 8 0.000047241 0.000006098 -0.000012071 23 8 0.000047228 -0.000006100 -0.000012053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079809 RMS 0.000017165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035671 RMS 0.000008363 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= -1.99D-06 DEPred=-1.73D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 8.4853D-01 5.8034D-02 Trust test= 1.15D+00 RLast= 1.93D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00147 0.00301 0.00491 0.01068 0.01354 Eigenvalues --- 0.01947 0.02159 0.02587 0.02748 0.03345 Eigenvalues --- 0.03461 0.04057 0.04062 0.04125 0.04367 Eigenvalues --- 0.04524 0.04825 0.05680 0.06110 0.06467 Eigenvalues --- 0.06962 0.06999 0.07847 0.07978 0.08178 Eigenvalues --- 0.08590 0.08908 0.09698 0.10020 0.10032 Eigenvalues --- 0.10526 0.10682 0.10982 0.11421 0.12090 Eigenvalues --- 0.16404 0.16850 0.19293 0.19975 0.21984 Eigenvalues --- 0.22205 0.23695 0.24274 0.25176 0.25350 Eigenvalues --- 0.26968 0.28206 0.28940 0.29895 0.31370 Eigenvalues --- 0.31427 0.31473 0.31690 0.31709 0.31789 Eigenvalues --- 0.32385 0.32533 0.32749 0.34516 0.37616 Eigenvalues --- 0.37740 0.37890 0.52293 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.38161917D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.17750 -0.17267 -0.00483 Iteration 1 RMS(Cart)= 0.00056483 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94278 -0.00001 0.00001 -0.00003 -0.00002 2.94276 R2 2.85557 0.00000 0.00000 -0.00001 -0.00001 2.85556 R3 2.06720 0.00000 -0.00001 0.00002 0.00001 2.06720 R4 2.92770 0.00001 0.00001 -0.00001 0.00000 2.92769 R5 2.94056 -0.00001 0.00005 -0.00010 -0.00005 2.94051 R6 2.06757 0.00000 -0.00001 0.00002 0.00001 2.06758 R7 2.07386 0.00000 0.00000 0.00001 0.00001 2.07387 R8 2.94278 -0.00001 0.00001 -0.00003 -0.00002 2.94276 R9 2.06757 0.00000 -0.00001 0.00002 0.00001 2.06758 R10 2.07386 0.00000 0.00000 0.00001 0.00001 2.07387 R11 2.85557 0.00000 0.00000 -0.00001 0.00000 2.85556 R12 2.06720 0.00000 -0.00001 0.00002 0.00001 2.06720 R13 2.92769 0.00001 0.00001 -0.00001 0.00000 2.92769 R14 2.52983 -0.00001 0.00002 -0.00003 -0.00001 2.52982 R15 2.05352 -0.00001 0.00001 -0.00003 -0.00002 2.05350 R16 2.05352 -0.00001 0.00001 -0.00003 -0.00002 2.05350 R17 2.07827 -0.00001 0.00003 -0.00005 -0.00002 2.07825 R18 2.07256 0.00001 0.00005 0.00001 0.00006 2.07262 R19 2.67100 0.00003 -0.00012 0.00023 0.00011 2.67111 R20 2.67100 0.00003 -0.00012 0.00023 0.00011 2.67111 R21 2.93589 0.00002 -0.00003 0.00003 -0.00001 2.93588 R22 2.07309 0.00000 0.00001 0.00003 0.00003 2.07312 R23 2.69312 -0.00001 0.00004 -0.00015 -0.00012 2.69300 R24 2.07309 0.00000 0.00001 0.00003 0.00003 2.07312 R25 2.69312 -0.00001 0.00004 -0.00015 -0.00012 2.69300 A1 1.88949 -0.00001 0.00000 -0.00004 -0.00004 1.88946 A2 1.93861 0.00000 0.00001 -0.00003 -0.00002 1.93858 A3 1.85147 -0.00001 0.00002 -0.00002 0.00000 1.85147 A4 1.96486 0.00000 0.00000 0.00001 0.00001 1.96487 A5 1.89944 0.00001 -0.00002 0.00005 0.00003 1.89946 A6 1.91607 0.00000 -0.00001 0.00003 0.00002 1.91609 A7 1.90888 0.00000 -0.00001 0.00002 0.00001 1.90889 A8 1.90634 0.00000 -0.00001 0.00000 -0.00001 1.90633 A9 1.91176 0.00000 -0.00001 0.00005 0.00004 1.91181 A10 1.93701 0.00000 0.00003 -0.00006 -0.00003 1.93698 A11 1.93457 0.00000 -0.00002 0.00004 0.00002 1.93459 A12 1.86466 0.00000 0.00002 -0.00006 -0.00004 1.86462 A13 1.90888 0.00000 -0.00001 0.00002 0.00001 1.90889 A14 1.93701 0.00000 0.00003 -0.00006 -0.00003 1.93698 A15 1.93457 0.00000 -0.00002 0.00004 0.00002 1.93459 A16 1.90634 0.00000 -0.00001 0.00000 -0.00001 1.90633 A17 1.91176 0.00000 -0.00001 0.00005 0.00004 1.91181 A18 1.86466 0.00000 0.00002 -0.00006 -0.00004 1.86462 A19 1.88949 -0.00001 0.00000 -0.00004 -0.00004 1.88946 A20 1.93861 0.00000 0.00001 -0.00003 -0.00002 1.93858 A21 1.85147 -0.00001 0.00003 -0.00002 0.00000 1.85147 A22 1.96486 0.00000 0.00000 0.00001 0.00001 1.96487 A23 1.89944 0.00001 -0.00002 0.00005 0.00003 1.89946 A24 1.91607 0.00000 -0.00001 0.00003 0.00002 1.91609 A25 1.99734 0.00000 0.00000 0.00000 0.00000 1.99734 A26 2.12080 -0.00001 0.00003 -0.00010 -0.00007 2.12073 A27 2.16505 0.00001 -0.00003 0.00010 0.00007 2.16512 A28 1.99734 0.00000 0.00000 0.00000 0.00000 1.99734 A29 2.12080 -0.00001 0.00003 -0.00010 -0.00007 2.12073 A30 2.16505 0.00001 -0.00003 0.00010 0.00007 2.16512 A31 1.92076 0.00002 -0.00014 0.00037 0.00022 1.92098 A32 1.92910 0.00000 -0.00003 -0.00005 -0.00008 1.92902 A33 1.92910 0.00000 -0.00003 -0.00005 -0.00008 1.92902 A34 1.89926 0.00000 0.00003 -0.00009 -0.00006 1.89920 A35 1.89926 0.00000 0.00003 -0.00009 -0.00006 1.89920 A36 1.88558 -0.00004 0.00015 -0.00010 0.00005 1.88563 A37 1.91154 0.00000 0.00001 -0.00001 0.00000 1.91153 A38 1.90861 0.00000 0.00007 -0.00009 -0.00002 1.90860 A39 1.98536 0.00001 -0.00004 -0.00009 -0.00012 1.98524 A40 1.95460 0.00001 -0.00004 0.00011 0.00007 1.95467 A41 1.83121 0.00000 0.00001 0.00005 0.00006 1.83127 A42 1.87229 -0.00001 -0.00002 0.00003 0.00001 1.87231 A43 1.91154 0.00000 0.00001 -0.00001 0.00000 1.91153 A44 1.90861 0.00000 0.00007 -0.00009 -0.00002 1.90860 A45 1.98536 0.00001 -0.00004 -0.00009 -0.00012 1.98524 A46 1.95460 0.00001 -0.00004 0.00011 0.00007 1.95467 A47 1.83121 0.00000 0.00001 0.00005 0.00006 1.83127 A48 1.87229 -0.00001 -0.00002 0.00003 0.00001 1.87231 A49 1.89788 0.00002 0.00021 0.00013 0.00033 1.89822 A50 1.89788 0.00002 0.00021 0.00013 0.00033 1.89822 D1 -0.95476 0.00000 -0.00001 -0.00001 -0.00002 -0.95478 D2 1.16828 -0.00001 0.00002 -0.00007 -0.00005 1.16823 D3 -3.07820 -0.00001 0.00003 -0.00011 -0.00008 -3.07828 D4 -3.12045 0.00000 -0.00001 0.00002 0.00001 -3.12044 D5 -0.99741 0.00000 0.00002 -0.00004 -0.00002 -0.99744 D6 1.03930 0.00000 0.00003 -0.00008 -0.00005 1.03925 D7 1.08149 0.00001 -0.00002 0.00001 0.00000 1.08148 D8 -3.07866 0.00000 0.00001 -0.00005 -0.00004 -3.07870 D9 -1.04195 0.00000 0.00002 -0.00009 -0.00007 -1.04202 D10 1.00797 0.00000 0.00001 0.00000 0.00001 1.00799 D11 -2.13447 0.00000 -0.00002 0.00002 0.00000 -2.13447 D12 -3.12533 0.00000 0.00002 -0.00006 -0.00004 -3.12536 D13 0.01542 0.00000 -0.00001 -0.00004 -0.00005 0.01537 D14 -0.99703 0.00001 -0.00001 0.00003 0.00002 -0.99702 D15 2.14371 0.00000 -0.00004 0.00004 0.00000 2.14372 D16 -1.08325 0.00000 0.00001 0.00000 0.00001 -1.08324 D17 1.06470 0.00001 0.00001 0.00008 0.00009 1.06479 D18 -3.12587 0.00000 0.00001 0.00000 0.00001 -3.12586 D19 0.94630 -0.00001 0.00001 -0.00003 -0.00002 0.94628 D20 3.09425 0.00000 0.00001 0.00005 0.00006 3.09432 D21 -1.09632 -0.00001 0.00002 -0.00003 -0.00002 -1.09634 D22 3.10395 0.00000 -0.00001 0.00004 0.00002 3.10397 D23 -1.03128 0.00001 -0.00001 0.00011 0.00010 -1.03118 D24 1.06133 0.00000 -0.00001 0.00003 0.00003 1.06136 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.10443 0.00000 0.00000 -0.00002 -0.00002 2.10441 D27 -2.10963 0.00000 0.00003 -0.00011 -0.00007 -2.10970 D28 -2.10443 0.00000 0.00000 0.00002 0.00002 -2.10441 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.06913 0.00000 0.00003 -0.00009 -0.00005 2.06907 D31 2.10963 0.00000 -0.00003 0.00011 0.00007 2.10970 D32 -2.06913 0.00000 -0.00003 0.00009 0.00005 -2.06907 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 0.95476 0.00000 0.00001 0.00001 0.00002 0.95478 D35 3.12045 0.00000 0.00001 -0.00002 -0.00001 3.12044 D36 -1.08149 -0.00001 0.00002 -0.00001 0.00000 -1.08148 D37 -1.16828 0.00001 -0.00002 0.00007 0.00005 -1.16823 D38 0.99741 0.00000 -0.00002 0.00004 0.00002 0.99744 D39 3.07866 0.00000 -0.00001 0.00005 0.00004 3.07870 D40 3.07820 0.00001 -0.00003 0.00011 0.00008 3.07828 D41 -1.03930 0.00000 -0.00003 0.00008 0.00005 -1.03925 D42 1.04195 0.00000 -0.00002 0.00009 0.00007 1.04201 D43 -1.00797 0.00000 -0.00001 0.00000 -0.00001 -1.00799 D44 2.13447 0.00000 0.00002 -0.00002 0.00000 2.13447 D45 3.12533 0.00000 -0.00002 0.00006 0.00004 3.12536 D46 -0.01542 0.00000 0.00001 0.00004 0.00005 -0.01537 D47 0.99703 -0.00001 0.00001 -0.00003 -0.00002 0.99702 D48 -2.14371 0.00000 0.00004 -0.00004 0.00000 -2.14372 D49 1.08325 0.00000 -0.00001 0.00000 -0.00001 1.08324 D50 -1.06470 -0.00001 -0.00001 -0.00008 -0.00009 -1.06479 D51 3.12587 0.00000 -0.00001 0.00000 -0.00001 3.12586 D52 -0.94630 0.00001 -0.00001 0.00003 0.00002 -0.94628 D53 -3.09425 0.00000 -0.00001 -0.00005 -0.00006 -3.09431 D54 1.09632 0.00001 -0.00002 0.00003 0.00002 1.09634 D55 -3.10395 0.00000 0.00001 -0.00004 -0.00002 -3.10397 D56 1.03128 -0.00001 0.00001 -0.00011 -0.00010 1.03118 D57 -1.06133 0.00000 0.00001 -0.00003 -0.00003 -1.06136 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -3.14072 0.00000 0.00003 -0.00001 0.00002 -3.14071 D60 3.14072 0.00000 -0.00003 0.00001 -0.00002 3.14071 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.73645 0.00000 0.00136 0.00046 0.00182 1.73827 D63 -2.43562 0.00003 0.00118 0.00083 0.00201 -2.43361 D64 -0.37622 0.00002 0.00131 0.00062 0.00194 -0.37428 D65 -1.73645 0.00000 -0.00136 -0.00046 -0.00182 -1.73827 D66 2.43562 -0.00003 -0.00118 -0.00083 -0.00201 2.43361 D67 0.37622 -0.00002 -0.00131 -0.00062 -0.00194 0.37428 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12048 0.00000 0.00007 -0.00004 0.00003 2.12051 D70 -2.13738 -0.00001 0.00003 0.00008 0.00011 -2.13727 D71 -2.12048 0.00000 -0.00007 0.00004 -0.00003 -2.12051 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02532 -0.00001 -0.00004 0.00012 0.00008 2.02540 D74 2.13738 0.00001 -0.00003 -0.00008 -0.00011 2.13727 D75 -2.02532 0.00001 0.00004 -0.00012 -0.00008 -2.02540 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.86347 0.00000 0.00078 0.00032 0.00110 1.86457 D78 -0.22530 0.00000 0.00079 0.00034 0.00113 -0.22417 D79 -2.30668 0.00000 0.00084 0.00017 0.00101 -2.30567 D80 -1.86347 0.00000 -0.00078 -0.00032 -0.00110 -1.86457 D81 0.22530 0.00000 -0.00079 -0.00034 -0.00113 0.22417 D82 2.30668 0.00000 -0.00084 -0.00017 -0.00101 2.30567 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.004339 0.001800 NO RMS Displacement 0.000565 0.001200 YES Predicted change in Energy=-1.090712D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.492691 0.471091 0.015970 2 6 0 -0.189769 0.987586 -0.662729 3 6 0 -0.189759 2.543638 -0.662755 4 6 0 -1.492674 3.060173 0.015928 5 6 0 -1.591594 2.435016 1.388085 6 6 0 -1.591603 1.096293 1.388107 7 1 0 -1.511599 -0.622128 0.050179 8 1 0 0.677411 0.595831 -0.122712 9 1 0 0.677426 2.935399 -0.122751 10 1 0 -1.511567 4.153392 0.050100 11 1 0 -1.657120 3.043508 2.286020 12 1 0 -1.657137 0.487832 2.286062 13 1 0 -0.129624 0.597076 -1.686576 14 1 0 -0.129609 2.934114 -1.686615 15 6 0 -4.568805 1.765655 0.191283 16 6 0 -2.664603 0.988824 -0.855125 17 6 0 -2.664593 2.542426 -0.855151 18 1 0 -4.467694 1.765672 1.286388 19 1 0 -2.573702 0.577941 -1.868252 20 1 0 -2.573686 2.953274 -1.868291 21 1 0 -5.629255 1.765657 -0.088684 22 8 0 -3.950822 2.909460 -0.363482 23 8 0 -3.950837 0.621823 -0.363444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557243 0.000000 3 C 2.540423 1.556051 0.000000 4 C 2.589082 2.540423 1.557243 0.000000 5 C 2.397809 2.875066 2.486540 1.511099 0.000000 6 C 1.511099 2.486540 2.875066 2.397809 1.338724 7 H 1.093917 2.201511 3.503941 3.682508 3.338042 8 H 2.178103 1.094117 2.199450 3.286559 3.288388 9 H 3.286559 2.199450 1.094117 2.178103 2.771545 10 H 3.682508 3.503941 2.201511 1.093917 2.179317 11 H 3.434748 3.882660 3.331409 2.276102 1.086666 12 H 2.276102 3.331409 3.882661 3.434748 2.145271 13 H 2.184603 1.097442 2.200212 3.289874 3.868970 14 H 3.289874 2.200212 1.097442 2.184603 3.440971 15 C 3.342022 4.528872 4.528872 3.342022 3.277830 16 C 1.549269 2.482301 2.929045 2.534292 2.876598 17 C 2.534292 2.929045 2.482301 1.549269 2.488970 18 H 3.484328 4.764988 4.764988 3.484328 2.954711 19 H 2.174924 2.702633 3.316680 3.298519 3.875177 20 H 3.298519 3.316680 2.702633 2.174924 3.440506 21 H 4.335668 5.524756 5.524756 4.335668 4.351046 22 O 3.483108 4.234226 3.790645 2.491819 2.976414 23 O 2.491819 3.790645 4.234226 3.483108 3.452760 6 7 8 9 10 6 C 0.000000 7 H 2.179317 0.000000 8 H 2.771544 2.510991 0.000000 9 H 3.288388 4.180638 2.339568 0.000000 10 H 3.338042 4.775520 4.180638 2.510991 0.000000 11 H 2.145271 4.296167 4.152487 3.356184 2.500473 12 H 1.086666 2.500473 3.356184 4.152487 4.296167 13 H 3.440971 2.532317 1.759823 2.926540 4.192040 14 H 3.868970 4.192040 2.926540 1.759823 2.532317 15 C 3.277830 3.881743 5.384223 5.384223 3.881742 16 C 2.488970 2.178109 3.443824 3.936329 3.487609 17 C 2.876598 3.487609 3.936329 3.443824 2.178109 18 H 2.954711 3.996035 5.461336 5.461336 3.996035 19 H 3.440506 2.499721 3.690116 4.378837 4.194288 20 H 3.875177 4.194288 4.378837 3.690116 2.499721 21 H 4.351046 4.761921 6.414334 6.414334 4.761921 22 O 3.452761 4.311964 5.179902 4.634577 2.769184 23 O 2.976414 2.769184 4.634577 5.179902 4.311964 11 12 13 14 15 11 H 0.000000 12 H 2.555676 0.000000 13 H 4.909154 4.257591 0.000000 14 H 4.257591 4.909154 2.337038 0.000000 15 C 3.807721 3.807721 4.959664 4.959664 0.000000 16 C 3.886328 3.336621 2.696460 3.301776 2.307471 17 C 3.336621 3.886328 3.301776 2.696460 2.307471 18 H 3.245220 3.245220 5.387298 5.387298 1.099762 19 H 4.917023 4.255177 2.450895 3.399725 3.103673 20 H 4.255177 4.917023 3.399725 2.450895 3.103673 21 H 4.801040 4.801040 5.845065 5.845065 1.096785 22 O 3.506979 4.259737 4.658246 4.043880 1.413491 23 O 4.259737 3.506978 4.043880 4.658246 1.413491 16 17 18 19 20 16 C 0.000000 17 C 1.553603 0.000000 18 H 2.905290 2.905290 0.000000 19 H 1.097047 2.212202 3.866479 0.000000 20 H 2.212202 1.097047 3.866479 2.375333 0.000000 21 H 3.159124 3.159124 1.800013 3.730139 3.730139 22 O 2.363243 1.425075 2.073035 3.097866 2.040313 23 O 1.425075 2.363243 2.073035 2.040313 3.097866 21 22 23 21 H 0.000000 22 O 2.049618 0.000000 23 O 2.049618 2.287637 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 -0.731415 1.294539 0.107664 2 6 0 -2.034333 0.778035 -0.571036 3 6 0 -2.034333 -0.778016 -0.571061 4 6 0 -0.731415 -1.294543 0.107621 5 6 0 -0.632499 -0.669386 1.479779 6 6 0 -0.632499 0.669338 1.479800 7 1 0 -0.712514 2.387758 0.141872 8 1 0 -2.901516 1.169785 -0.031019 9 1 0 -2.901516 -1.169784 -0.031058 10 1 0 -0.712514 -2.387762 0.141794 11 1 0 -0.566969 -1.277877 2.377713 12 1 0 -0.566969 1.277799 2.377755 13 1 0 -2.094481 1.168545 -1.594883 14 1 0 -2.094481 -1.168493 -1.594922 15 6 0 2.344708 -0.000005 0.282977 16 6 0 0.440500 0.776814 -0.763432 17 6 0 0.440500 -0.776789 -0.763458 18 1 0 2.243596 -0.000023 1.378081 19 1 0 0.349596 1.187696 -1.776559 20 1 0 0.349596 -1.187637 -1.776598 21 1 0 3.405158 0.000000 0.003009 22 8 0 1.726733 -1.143814 -0.271788 23 8 0 1.726733 1.143823 -0.271751 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0407762 1.1622541 1.0592020 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9045817095 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Cyclohexadiene and dioxole\CP2215_endo_B3LYP_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000046 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709653 A.U. after 7 cycles NFock= 7 Conv=0.25D-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 -0.000001077 0.000000103 0.000000821 2 6 -0.000001549 0.000003255 0.000000859 3 6 -0.000001550 -0.000003247 0.000000868 4 6 -0.000001083 -0.000000103 0.000000846 5 6 -0.000000285 -0.000001347 0.000000263 6 6 -0.000000285 0.000001369 0.000000278 7 1 0.000000203 -0.000000990 0.000000324 8 1 0.000000465 0.000000616 0.000001185 9 1 0.000000463 -0.000000617 0.000001182 10 1 0.000000203 0.000000980 0.000000322 11 1 -0.000001004 -0.000000040 -0.000000838 12 1 -0.000001004 0.000000027 -0.000000831 13 1 0.000000859 0.000000018 0.000000624 14 1 0.000000861 -0.000000021 0.000000624 15 6 0.000002061 0.000000006 -0.000001420 16 6 0.000002392 0.000004462 -0.000003523 17 6 0.000002408 -0.000004462 -0.000003521 18 1 -0.000001905 -0.000000003 -0.000003563 19 1 0.000001729 -0.000000612 -0.000000297 20 1 0.000001722 0.000000612 -0.000000296 21 1 0.000000402 -0.000000001 -0.000001067 22 8 -0.000002016 -0.000000788 0.000003582 23 8 -0.000002011 0.000000783 0.000003579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004462 RMS 0.000001655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003424 RMS 0.000000701 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.12D-07 DEPred=-1.09D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 5.46D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00147 0.00301 0.00464 0.01069 0.01354 Eigenvalues --- 0.01941 0.02159 0.02587 0.02725 0.03345 Eigenvalues --- 0.03461 0.04057 0.04068 0.04118 0.04366 Eigenvalues --- 0.04524 0.04825 0.05712 0.06110 0.06441 Eigenvalues --- 0.06962 0.07001 0.07847 0.07973 0.08175 Eigenvalues --- 0.08618 0.08908 0.09697 0.10018 0.10032 Eigenvalues --- 0.10525 0.10682 0.10955 0.11421 0.12090 Eigenvalues --- 0.16554 0.16850 0.19293 0.19974 0.21984 Eigenvalues --- 0.22302 0.23694 0.24281 0.25178 0.25350 Eigenvalues --- 0.26958 0.28206 0.28970 0.29851 0.31378 Eigenvalues --- 0.31427 0.31473 0.31709 0.31730 0.31789 Eigenvalues --- 0.32385 0.32521 0.32784 0.34511 0.37693 Eigenvalues --- 0.37775 0.37890 0.52323 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.92936130D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.01777 -0.01095 -0.00693 0.00011 Iteration 1 RMS(Cart)= 0.00002533 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94276 0.00000 0.00000 0.00000 0.00000 2.94276 R2 2.85556 0.00000 0.00000 0.00000 0.00000 2.85556 R3 2.06720 0.00000 0.00000 0.00000 0.00000 2.06721 R4 2.92769 0.00000 0.00000 0.00000 0.00000 2.92769 R5 2.94051 0.00000 0.00000 -0.00001 -0.00001 2.94050 R6 2.06758 0.00000 0.00000 0.00000 0.00000 2.06758 R7 2.07387 0.00000 0.00000 0.00000 0.00000 2.07387 R8 2.94276 0.00000 0.00000 0.00000 0.00000 2.94276 R9 2.06758 0.00000 0.00000 0.00000 0.00000 2.06758 R10 2.07387 0.00000 0.00000 0.00000 0.00000 2.07387 R11 2.85556 0.00000 0.00000 0.00000 0.00000 2.85556 R12 2.06720 0.00000 0.00000 0.00000 0.00000 2.06721 R13 2.92769 0.00000 0.00000 0.00000 0.00000 2.92769 R14 2.52982 0.00000 0.00000 0.00000 0.00000 2.52982 R15 2.05350 0.00000 0.00000 0.00000 0.00000 2.05350 R16 2.05350 0.00000 0.00000 0.00000 0.00000 2.05350 R17 2.07825 0.00000 0.00000 -0.00001 -0.00001 2.07824 R18 2.07262 0.00000 0.00000 0.00000 0.00000 2.07262 R19 2.67111 0.00000 0.00000 0.00000 -0.00001 2.67110 R20 2.67111 0.00000 0.00000 0.00000 -0.00001 2.67110 R21 2.93588 0.00000 0.00000 -0.00002 -0.00002 2.93586 R22 2.07312 0.00000 0.00000 0.00000 0.00000 2.07312 R23 2.69300 0.00000 0.00000 0.00001 0.00001 2.69301 R24 2.07312 0.00000 0.00000 0.00000 0.00000 2.07312 R25 2.69300 0.00000 0.00000 0.00001 0.00001 2.69301 A1 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A2 1.93858 0.00000 0.00000 0.00000 0.00000 1.93859 A3 1.85147 0.00000 0.00000 0.00000 0.00000 1.85147 A4 1.96487 0.00000 0.00000 0.00000 0.00000 1.96487 A5 1.89946 0.00000 0.00000 -0.00001 -0.00001 1.89946 A6 1.91609 0.00000 0.00000 0.00000 0.00000 1.91609 A7 1.90889 0.00000 0.00000 0.00000 0.00000 1.90889 A8 1.90633 0.00000 0.00000 0.00000 0.00000 1.90633 A9 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A10 1.93698 0.00000 0.00000 -0.00001 -0.00001 1.93698 A11 1.93459 0.00000 0.00000 0.00000 0.00000 1.93459 A12 1.86462 0.00000 0.00000 0.00000 0.00000 1.86462 A13 1.90889 0.00000 0.00000 0.00000 0.00000 1.90889 A14 1.93698 0.00000 0.00000 -0.00001 -0.00001 1.93698 A15 1.93459 0.00000 0.00000 0.00000 0.00000 1.93459 A16 1.90633 0.00000 0.00000 0.00000 0.00000 1.90633 A17 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A18 1.86462 0.00000 0.00000 0.00000 0.00000 1.86462 A19 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A20 1.93858 0.00000 0.00000 0.00000 0.00000 1.93859 A21 1.85147 0.00000 0.00000 0.00000 0.00000 1.85147 A22 1.96487 0.00000 0.00000 0.00000 0.00000 1.96487 A23 1.89946 0.00000 0.00000 -0.00001 -0.00001 1.89946 A24 1.91609 0.00000 0.00000 0.00000 0.00000 1.91609 A25 1.99734 0.00000 0.00000 0.00000 0.00000 1.99734 A26 2.12073 0.00000 0.00000 0.00000 0.00000 2.12072 A27 2.16512 0.00000 0.00000 0.00000 0.00000 2.16512 A28 1.99734 0.00000 0.00000 0.00000 0.00000 1.99734 A29 2.12073 0.00000 0.00000 0.00000 -0.00001 2.12072 A30 2.16512 0.00000 0.00000 0.00000 0.00000 2.16512 A31 1.92098 0.00000 0.00000 -0.00001 -0.00001 1.92097 A32 1.92902 0.00000 0.00000 0.00000 0.00000 1.92901 A33 1.92902 0.00000 0.00000 0.00000 0.00000 1.92901 A34 1.89920 0.00000 0.00000 0.00000 0.00000 1.89920 A35 1.89920 0.00000 0.00000 0.00000 0.00000 1.89920 A36 1.88563 0.00000 0.00001 0.00001 0.00001 1.88564 A37 1.91153 0.00000 0.00000 0.00000 0.00000 1.91154 A38 1.90860 0.00000 0.00000 -0.00001 0.00000 1.90859 A39 1.98524 0.00000 0.00000 -0.00002 -0.00002 1.98521 A40 1.95467 0.00000 0.00000 0.00001 0.00001 1.95468 A41 1.83127 0.00000 0.00000 0.00000 0.00000 1.83128 A42 1.87231 0.00000 0.00000 0.00001 0.00001 1.87232 A43 1.91153 0.00000 0.00000 0.00000 0.00000 1.91154 A44 1.90860 0.00000 0.00000 -0.00001 0.00000 1.90859 A45 1.98524 0.00000 0.00000 -0.00002 -0.00002 1.98521 A46 1.95467 0.00000 0.00000 0.00001 0.00001 1.95468 A47 1.83127 0.00000 0.00000 0.00000 0.00000 1.83128 A48 1.87231 0.00000 0.00000 0.00001 0.00001 1.87232 A49 1.89822 0.00000 0.00001 0.00000 0.00001 1.89823 A50 1.89822 0.00000 0.00001 0.00000 0.00001 1.89823 D1 -0.95478 0.00000 0.00000 0.00000 0.00000 -0.95478 D2 1.16823 0.00000 0.00000 0.00000 0.00000 1.16822 D3 -3.07828 0.00000 0.00000 0.00000 0.00000 -3.07828 D4 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D5 -0.99744 0.00000 0.00000 -0.00001 -0.00001 -0.99744 D6 1.03925 0.00000 0.00000 -0.00001 -0.00001 1.03924 D7 1.08148 0.00000 0.00000 0.00000 0.00000 1.08148 D8 -3.07870 0.00000 0.00000 -0.00001 -0.00001 -3.07871 D9 -1.04202 0.00000 0.00000 -0.00001 -0.00001 -1.04202 D10 1.00799 0.00000 0.00000 0.00000 0.00000 1.00798 D11 -2.13447 0.00000 0.00000 -0.00001 -0.00001 -2.13448 D12 -3.12536 0.00000 0.00000 0.00000 0.00000 -3.12536 D13 0.01537 0.00000 0.00000 -0.00001 -0.00001 0.01536 D14 -0.99702 0.00000 0.00000 0.00000 0.00000 -0.99702 D15 2.14372 0.00000 0.00000 -0.00001 -0.00001 2.14371 D16 -1.08324 0.00000 0.00000 0.00000 0.00000 -1.08324 D17 1.06479 0.00000 0.00001 0.00001 0.00001 1.06481 D18 -3.12586 0.00000 0.00000 0.00001 0.00001 -3.12585 D19 0.94628 0.00000 0.00000 0.00000 0.00000 0.94628 D20 3.09432 0.00000 0.00001 0.00001 0.00001 3.09433 D21 -1.09634 0.00000 0.00000 0.00001 0.00001 -1.09633 D22 3.10397 0.00000 0.00000 0.00000 0.00000 3.10397 D23 -1.03118 0.00000 0.00001 0.00001 0.00001 -1.03116 D24 1.06136 0.00000 0.00000 0.00001 0.00001 1.06137 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.10441 0.00000 0.00000 0.00000 0.00000 2.10441 D27 -2.10970 0.00000 0.00000 0.00000 -0.00001 -2.10971 D28 -2.10441 0.00000 0.00000 0.00000 0.00000 -2.10441 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.06907 0.00000 0.00000 -0.00001 -0.00001 2.06907 D31 2.10970 0.00000 0.00000 0.00000 0.00001 2.10971 D32 -2.06907 0.00000 0.00000 0.00001 0.00001 -2.06907 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 0.95478 0.00000 0.00000 0.00000 0.00000 0.95477 D35 3.12044 0.00000 0.00000 0.00000 0.00000 3.12044 D36 -1.08148 0.00000 0.00000 0.00000 0.00000 -1.08148 D37 -1.16823 0.00000 0.00000 0.00000 0.00000 -1.16822 D38 0.99744 0.00000 0.00000 0.00001 0.00001 0.99744 D39 3.07870 0.00000 0.00000 0.00001 0.00001 3.07871 D40 3.07828 0.00000 0.00000 0.00000 0.00000 3.07828 D41 -1.03925 0.00000 0.00000 0.00001 0.00001 -1.03924 D42 1.04201 0.00000 0.00000 0.00001 0.00001 1.04202 D43 -1.00799 0.00000 0.00000 0.00000 0.00000 -1.00798 D44 2.13447 0.00000 0.00000 0.00001 0.00001 2.13448 D45 3.12536 0.00000 0.00000 0.00000 0.00000 3.12536 D46 -0.01537 0.00000 0.00000 0.00001 0.00001 -0.01536 D47 0.99702 0.00000 0.00000 0.00000 0.00000 0.99702 D48 -2.14372 0.00000 0.00000 0.00001 0.00001 -2.14371 D49 1.08324 0.00000 0.00000 0.00000 0.00000 1.08324 D50 -1.06479 0.00000 -0.00001 -0.00001 -0.00002 -1.06481 D51 3.12586 0.00000 0.00000 -0.00001 -0.00001 3.12585 D52 -0.94628 0.00000 0.00000 0.00000 0.00000 -0.94628 D53 -3.09431 0.00000 -0.00001 -0.00001 -0.00001 -3.09433 D54 1.09634 0.00000 0.00000 -0.00001 -0.00001 1.09633 D55 -3.10397 0.00000 0.00000 0.00000 0.00000 -3.10397 D56 1.03118 0.00000 -0.00001 -0.00001 -0.00001 1.03116 D57 -1.06136 0.00000 0.00000 -0.00001 -0.00001 -1.06137 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -3.14071 0.00000 0.00000 0.00001 0.00001 -3.14070 D60 3.14071 0.00000 0.00000 -0.00001 -0.00001 3.14070 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.73827 0.00000 0.00008 0.00004 0.00012 1.73839 D63 -2.43361 0.00000 0.00008 0.00003 0.00010 -2.43350 D64 -0.37428 0.00000 0.00008 0.00004 0.00012 -0.37417 D65 -1.73827 0.00000 -0.00008 -0.00004 -0.00012 -1.73839 D66 2.43361 0.00000 -0.00008 -0.00003 -0.00010 2.43350 D67 0.37428 0.00000 -0.00008 -0.00004 -0.00012 0.37417 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12051 0.00000 0.00001 0.00000 0.00001 2.12052 D70 -2.13727 0.00000 0.00000 0.00002 0.00003 -2.13725 D71 -2.12051 0.00000 -0.00001 0.00000 -0.00001 -2.12052 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02540 0.00000 0.00000 0.00002 0.00002 2.02542 D74 2.13727 0.00000 0.00000 -0.00002 -0.00003 2.13725 D75 -2.02540 0.00000 0.00000 -0.00002 -0.00002 -2.02542 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.86457 0.00000 0.00004 0.00002 0.00006 1.86463 D78 -0.22417 0.00000 0.00005 0.00002 0.00007 -0.22410 D79 -2.30567 0.00000 0.00004 0.00001 0.00005 -2.30562 D80 -1.86457 0.00000 -0.00004 -0.00002 -0.00006 -1.86463 D81 0.22417 0.00000 -0.00005 -0.00002 -0.00007 0.22410 D82 2.30567 0.00000 -0.00004 -0.00001 -0.00005 2.30562 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000211 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-4.678683D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5572 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5111 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0939 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5493 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5561 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0941 -DE/DX = 0.0 ! ! R7 R(2,13) 1.0974 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5572 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0941 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0974 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5111 -DE/DX = 0.0 ! ! R12 R(4,10) 1.0939 -DE/DX = 0.0 ! ! R13 R(4,17) 1.5493 -DE/DX = 0.0 ! ! R14 R(5,6) 1.3387 -DE/DX = 0.0 ! ! R15 R(5,11) 1.0867 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0867 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0998 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0968 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4135 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4135 -DE/DX = 0.0 ! ! R21 R(16,17) 1.5536 -DE/DX = 0.0 ! ! R22 R(16,19) 1.097 -DE/DX = 0.0 ! ! R23 R(16,23) 1.4251 -DE/DX = 0.0 ! ! R24 R(17,20) 1.097 -DE/DX = 0.0 ! ! R25 R(17,22) 1.4251 -DE/DX = 0.0 ! ! A1 A(2,1,6) 108.2579 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.0727 -DE/DX = 0.0 ! ! A3 A(2,1,16) 106.0813 -DE/DX = 0.0 ! ! A4 A(6,1,7) 112.5785 -DE/DX = 0.0 ! ! A5 A(6,1,16) 108.8311 -DE/DX = 0.0 ! ! A6 A(7,1,16) 109.7839 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.3711 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.2247 -DE/DX = 0.0 ! ! A9 A(1,2,13) 109.5385 -DE/DX = 0.0 ! ! A10 A(3,2,8) 110.981 -DE/DX = 0.0 ! ! A11 A(3,2,13) 110.8438 -DE/DX = 0.0 ! ! A12 A(8,2,13) 106.8351 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.3711 -DE/DX = 0.0 ! ! A14 A(2,3,9) 110.981 -DE/DX = 0.0 ! ! A15 A(2,3,14) 110.8438 -DE/DX = 0.0 ! ! A16 A(4,3,9) 109.2247 -DE/DX = 0.0 ! ! A17 A(4,3,14) 109.5385 -DE/DX = 0.0 ! ! A18 A(9,3,14) 106.8351 -DE/DX = 0.0 ! ! A19 A(3,4,5) 108.2579 -DE/DX = 0.0 ! ! A20 A(3,4,10) 111.0727 -DE/DX = 0.0 ! ! A21 A(3,4,17) 106.0813 -DE/DX = 0.0 ! ! A22 A(5,4,10) 112.5785 -DE/DX = 0.0 ! ! A23 A(5,4,17) 108.8311 -DE/DX = 0.0 ! ! A24 A(10,4,17) 109.7839 -DE/DX = 0.0 ! ! A25 A(4,5,6) 114.439 -DE/DX = 0.0 ! ! A26 A(4,5,11) 121.5087 -DE/DX = 0.0 ! ! A27 A(6,5,11) 124.0522 -DE/DX = 0.0 ! ! A28 A(1,6,5) 114.439 -DE/DX = 0.0 ! ! A29 A(1,6,12) 121.5087 -DE/DX = 0.0 ! ! A30 A(5,6,12) 124.0522 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.0643 -DE/DX = 0.0 ! ! A32 A(18,15,22) 110.5245 -DE/DX = 0.0 ! ! A33 A(18,15,23) 110.5245 -DE/DX = 0.0 ! ! A34 A(21,15,22) 108.8162 -DE/DX = 0.0 ! ! A35 A(21,15,23) 108.8162 -DE/DX = 0.0 ! ! A36 A(22,15,23) 108.0386 -DE/DX = 0.0 ! ! A37 A(1,16,17) 109.5229 -DE/DX = 0.0 ! ! A38 A(1,16,19) 109.3545 -DE/DX = 0.0 ! ! A39 A(1,16,23) 113.7457 -DE/DX = 0.0 ! ! A40 A(17,16,19) 111.9946 -DE/DX = 0.0 ! ! A41 A(17,16,23) 104.9243 -DE/DX = 0.0 ! ! A42 A(19,16,23) 107.2752 -DE/DX = 0.0 ! ! A43 A(4,17,16) 109.5229 -DE/DX = 0.0 ! ! A44 A(4,17,20) 109.3545 -DE/DX = 0.0 ! ! A45 A(4,17,22) 113.7457 -DE/DX = 0.0 ! ! A46 A(16,17,20) 111.9946 -DE/DX = 0.0 ! ! A47 A(16,17,22) 104.9243 -DE/DX = 0.0 ! ! A48 A(20,17,22) 107.2752 -DE/DX = 0.0 ! ! A49 A(15,22,17) 108.7599 -DE/DX = 0.0 ! ! A50 A(15,23,16) 108.7599 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -54.7047 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 66.9344 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) -176.3722 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -178.788 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -57.1489 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) 59.5445 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) 61.9644 -DE/DX = 0.0 ! ! D8 D(16,1,2,8) -176.3965 -DE/DX = 0.0 ! ! D9 D(16,1,2,13) -59.7031 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 57.7534 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -122.2959 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -179.07 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) 0.8807 -DE/DX = 0.0 ! ! D14 D(16,1,6,5) -57.1248 -DE/DX = 0.0 ! ! D15 D(16,1,6,12) 122.8259 -DE/DX = 0.0 ! ! D16 D(2,1,16,17) -62.0653 -DE/DX = 0.0 ! ! D17 D(2,1,16,19) 61.0081 -DE/DX = 0.0 ! ! D18 D(2,1,16,23) -179.0985 -DE/DX = 0.0 ! ! D19 D(6,1,16,17) 54.2178 -DE/DX = 0.0 ! ! D20 D(6,1,16,19) 177.2912 -DE/DX = 0.0 ! ! D21 D(6,1,16,23) -62.8154 -DE/DX = 0.0 ! ! D22 D(7,1,16,17) 177.8445 -DE/DX = 0.0 ! ! D23 D(7,1,16,19) -59.0821 -DE/DX = 0.0 ! ! D24 D(7,1,16,23) 60.8113 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D26 D(1,2,3,9) 120.5737 -DE/DX = 0.0 ! ! D27 D(1,2,3,14) -120.8771 -DE/DX = 0.0 ! ! D28 D(8,2,3,4) -120.5737 -DE/DX = 0.0 ! ! D29 D(8,2,3,9) 0.0 -DE/DX = 0.0 ! ! D30 D(8,2,3,14) 118.5492 -DE/DX = 0.0 ! ! D31 D(13,2,3,4) 120.8771 -DE/DX = 0.0 ! ! D32 D(13,2,3,9) -118.5492 -DE/DX = 0.0 ! ! D33 D(13,2,3,14) 0.0 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) 54.7047 -DE/DX = 0.0 ! ! D35 D(2,3,4,10) 178.788 -DE/DX = 0.0 ! ! D36 D(2,3,4,17) -61.9644 -DE/DX = 0.0 ! ! D37 D(9,3,4,5) -66.9344 -DE/DX = 0.0 ! ! D38 D(9,3,4,10) 57.1489 -DE/DX = 0.0 ! ! D39 D(9,3,4,17) 176.3964 -DE/DX = 0.0 ! ! D40 D(14,3,4,5) 176.3722 -DE/DX = 0.0 ! ! D41 D(14,3,4,10) -59.5445 -DE/DX = 0.0 ! ! D42 D(14,3,4,17) 59.7031 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) -57.7534 -DE/DX = 0.0 ! ! D44 D(3,4,5,11) 122.2959 -DE/DX = 0.0 ! ! D45 D(10,4,5,6) 179.07 -DE/DX = 0.0 ! ! D46 D(10,4,5,11) -0.8807 -DE/DX = 0.0 ! ! D47 D(17,4,5,6) 57.1248 -DE/DX = 0.0 ! ! D48 D(17,4,5,11) -122.826 -DE/DX = 0.0 ! ! D49 D(3,4,17,16) 62.0653 -DE/DX = 0.0 ! ! D50 D(3,4,17,20) -61.0081 -DE/DX = 0.0 ! ! D51 D(3,4,17,22) 179.0985 -DE/DX = 0.0 ! ! D52 D(5,4,17,16) -54.2178 -DE/DX = 0.0 ! ! D53 D(5,4,17,20) -177.2912 -DE/DX = 0.0 ! ! D54 D(5,4,17,22) 62.8154 -DE/DX = 0.0 ! ! D55 D(10,4,17,16) -177.8445 -DE/DX = 0.0 ! ! D56 D(10,4,17,20) 59.0821 -DE/DX = 0.0 ! ! D57 D(10,4,17,22) -60.8113 -DE/DX = 0.0 ! ! D58 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D59 D(4,5,6,12) -179.9493 -DE/DX = 0.0 ! ! D60 D(11,5,6,1) 179.9493 -DE/DX = 0.0 ! ! D61 D(11,5,6,12) 0.0 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 99.5956 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -139.4354 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) -21.4449 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -99.5956 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 139.4354 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) 21.4449 -DE/DX = 0.0 ! ! D68 D(1,16,17,4) 0.0 -DE/DX = 0.0 ! ! D69 D(1,16,17,20) 121.4963 -DE/DX = 0.0 ! ! D70 D(1,16,17,22) -122.4566 -DE/DX = 0.0 ! ! D71 D(19,16,17,4) -121.4963 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) 116.047 -DE/DX = 0.0 ! ! D74 D(23,16,17,4) 122.4566 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) -116.047 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) 0.0 -DE/DX = 0.0 ! ! D77 D(1,16,23,15) 106.8318 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) -12.844 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) -132.1053 -DE/DX = 0.0 ! ! D80 D(4,17,22,15) -106.8317 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) 12.844 -DE/DX = 0.0 ! ! D82 D(20,17,22,15) 132.1053 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.492691 0.471091 0.015970 2 6 0 -0.189769 0.987586 -0.662729 3 6 0 -0.189759 2.543638 -0.662755 4 6 0 -1.492674 3.060173 0.015928 5 6 0 -1.591594 2.435016 1.388085 6 6 0 -1.591603 1.096293 1.388107 7 1 0 -1.511599 -0.622128 0.050179 8 1 0 0.677411 0.595831 -0.122712 9 1 0 0.677426 2.935399 -0.122751 10 1 0 -1.511567 4.153392 0.050100 11 1 0 -1.657120 3.043508 2.286020 12 1 0 -1.657137 0.487832 2.286062 13 1 0 -0.129624 0.597076 -1.686576 14 1 0 -0.129609 2.934114 -1.686615 15 6 0 -4.568805 1.765655 0.191283 16 6 0 -2.664603 0.988824 -0.855125 17 6 0 -2.664593 2.542426 -0.855151 18 1 0 -4.467694 1.765672 1.286388 19 1 0 -2.573702 0.577941 -1.868252 20 1 0 -2.573686 2.953274 -1.868291 21 1 0 -5.629255 1.765657 -0.088684 22 8 0 -3.950822 2.909460 -0.363482 23 8 0 -3.950837 0.621823 -0.363444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557243 0.000000 3 C 2.540423 1.556051 0.000000 4 C 2.589082 2.540423 1.557243 0.000000 5 C 2.397809 2.875066 2.486540 1.511099 0.000000 6 C 1.511099 2.486540 2.875066 2.397809 1.338724 7 H 1.093917 2.201511 3.503941 3.682508 3.338042 8 H 2.178103 1.094117 2.199450 3.286559 3.288388 9 H 3.286559 2.199450 1.094117 2.178103 2.771545 10 H 3.682508 3.503941 2.201511 1.093917 2.179317 11 H 3.434748 3.882660 3.331409 2.276102 1.086666 12 H 2.276102 3.331409 3.882661 3.434748 2.145271 13 H 2.184603 1.097442 2.200212 3.289874 3.868970 14 H 3.289874 2.200212 1.097442 2.184603 3.440971 15 C 3.342022 4.528872 4.528872 3.342022 3.277830 16 C 1.549269 2.482301 2.929045 2.534292 2.876598 17 C 2.534292 2.929045 2.482301 1.549269 2.488970 18 H 3.484328 4.764988 4.764988 3.484328 2.954711 19 H 2.174924 2.702633 3.316680 3.298519 3.875177 20 H 3.298519 3.316680 2.702633 2.174924 3.440506 21 H 4.335668 5.524756 5.524756 4.335668 4.351046 22 O 3.483108 4.234226 3.790645 2.491819 2.976414 23 O 2.491819 3.790645 4.234226 3.483108 3.452760 6 7 8 9 10 6 C 0.000000 7 H 2.179317 0.000000 8 H 2.771544 2.510991 0.000000 9 H 3.288388 4.180638 2.339568 0.000000 10 H 3.338042 4.775520 4.180638 2.510991 0.000000 11 H 2.145271 4.296167 4.152487 3.356184 2.500473 12 H 1.086666 2.500473 3.356184 4.152487 4.296167 13 H 3.440971 2.532317 1.759823 2.926540 4.192040 14 H 3.868970 4.192040 2.926540 1.759823 2.532317 15 C 3.277830 3.881743 5.384223 5.384223 3.881742 16 C 2.488970 2.178109 3.443824 3.936329 3.487609 17 C 2.876598 3.487609 3.936329 3.443824 2.178109 18 H 2.954711 3.996035 5.461336 5.461336 3.996035 19 H 3.440506 2.499721 3.690116 4.378837 4.194288 20 H 3.875177 4.194288 4.378837 3.690116 2.499721 21 H 4.351046 4.761921 6.414334 6.414334 4.761921 22 O 3.452761 4.311964 5.179902 4.634577 2.769184 23 O 2.976414 2.769184 4.634577 5.179902 4.311964 11 12 13 14 15 11 H 0.000000 12 H 2.555676 0.000000 13 H 4.909154 4.257591 0.000000 14 H 4.257591 4.909154 2.337038 0.000000 15 C 3.807721 3.807721 4.959664 4.959664 0.000000 16 C 3.886328 3.336621 2.696460 3.301776 2.307471 17 C 3.336621 3.886328 3.301776 2.696460 2.307471 18 H 3.245220 3.245220 5.387298 5.387298 1.099762 19 H 4.917023 4.255177 2.450895 3.399725 3.103673 20 H 4.255177 4.917023 3.399725 2.450895 3.103673 21 H 4.801040 4.801040 5.845065 5.845065 1.096785 22 O 3.506979 4.259737 4.658246 4.043880 1.413491 23 O 4.259737 3.506978 4.043880 4.658246 1.413491 16 17 18 19 20 16 C 0.000000 17 C 1.553603 0.000000 18 H 2.905290 2.905290 0.000000 19 H 1.097047 2.212202 3.866479 0.000000 20 H 2.212202 1.097047 3.866479 2.375333 0.000000 21 H 3.159124 3.159124 1.800013 3.730139 3.730139 22 O 2.363243 1.425075 2.073035 3.097866 2.040313 23 O 1.425075 2.363243 2.073035 2.040313 3.097866 21 22 23 21 H 0.000000 22 O 2.049618 0.000000 23 O 2.049618 2.287637 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 -0.731415 1.294539 0.107664 2 6 0 -2.034333 0.778035 -0.571036 3 6 0 -2.034333 -0.778016 -0.571061 4 6 0 -0.731415 -1.294543 0.107621 5 6 0 -0.632499 -0.669386 1.479779 6 6 0 -0.632499 0.669338 1.479800 7 1 0 -0.712514 2.387758 0.141872 8 1 0 -2.901516 1.169785 -0.031019 9 1 0 -2.901516 -1.169784 -0.031058 10 1 0 -0.712514 -2.387762 0.141794 11 1 0 -0.566969 -1.277877 2.377713 12 1 0 -0.566969 1.277799 2.377755 13 1 0 -2.094481 1.168545 -1.594883 14 1 0 -2.094481 -1.168493 -1.594922 15 6 0 2.344708 -0.000005 0.282977 16 6 0 0.440500 0.776814 -0.763432 17 6 0 0.440500 -0.776789 -0.763458 18 1 0 2.243596 -0.000023 1.378081 19 1 0 0.349596 1.187696 -1.776559 20 1 0 0.349596 -1.187637 -1.776598 21 1 0 3.405158 0.000000 0.003009 22 8 0 1.726733 -1.143814 -0.271788 23 8 0 1.726733 1.143823 -0.271751 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0407762 1.1622541 1.0592020 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14799 -10.27033 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19230 -10.18889 -10.18871 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07899 -0.98862 -0.86327 -0.75196 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61385 -0.59424 Alpha occ. eigenvalues -- -0.59283 -0.52868 -0.49917 -0.49708 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42543 -0.41013 -0.40007 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34873 -0.34495 Alpha occ. eigenvalues -- -0.32556 -0.30905 -0.30234 -0.26191 -0.25765 Alpha occ. eigenvalues -- -0.23219 Alpha virt. eigenvalues -- 0.01748 0.07617 0.09737 0.11676 0.12681 Alpha virt. eigenvalues -- 0.13941 0.14529 0.14550 0.16194 0.16359 Alpha virt. eigenvalues -- 0.16518 0.18412 0.18545 0.19512 0.20679 Alpha virt. eigenvalues -- 0.21162 0.22470 0.22839 0.23839 0.23982 Alpha virt. eigenvalues -- 0.25686 0.28437 0.31688 0.34495 0.41229 Alpha virt. eigenvalues -- 0.41458 0.48268 0.50700 0.52715 0.53560 Alpha virt. eigenvalues -- 0.54082 0.55994 0.56467 0.58144 0.59635 Alpha virt. eigenvalues -- 0.60765 0.61677 0.63711 0.63898 0.65524 Alpha virt. eigenvalues -- 0.68624 0.68654 0.70832 0.73029 0.75258 Alpha virt. eigenvalues -- 0.79420 0.80297 0.81773 0.82568 0.83885 Alpha virt. eigenvalues -- 0.84187 0.85425 0.85601 0.85729 0.87662 Alpha virt. eigenvalues -- 0.88861 0.88952 0.89935 0.91901 0.93155 Alpha virt. eigenvalues -- 0.94838 0.96236 0.96399 0.97721 1.00866 Alpha virt. eigenvalues -- 1.07005 1.10728 1.10839 1.14718 1.17859 Alpha virt. eigenvalues -- 1.19557 1.21597 1.27202 1.28476 1.30088 Alpha virt. eigenvalues -- 1.38523 1.39306 1.47972 1.49595 1.50326 Alpha virt. eigenvalues -- 1.56645 1.61879 1.63613 1.68136 1.70707 Alpha virt. eigenvalues -- 1.70783 1.71252 1.74657 1.74990 1.76173 Alpha virt. eigenvalues -- 1.79892 1.83456 1.85152 1.86530 1.87802 Alpha virt. eigenvalues -- 1.92829 1.95746 1.95931 1.99935 2.01314 Alpha virt. eigenvalues -- 2.02659 2.04311 2.04569 2.05991 2.11051 Alpha virt. eigenvalues -- 2.11797 2.13723 2.21862 2.22232 2.24538 Alpha virt. eigenvalues -- 2.25091 2.28198 2.28514 2.31064 2.36416 Alpha virt. eigenvalues -- 2.41741 2.42062 2.44678 2.45426 2.48373 Alpha virt. eigenvalues -- 2.49437 2.54685 2.58989 2.63040 2.66726 Alpha virt. eigenvalues -- 2.67460 2.69678 2.69991 2.70296 2.74319 Alpha virt. eigenvalues -- 2.81979 2.84353 2.87858 2.88833 2.93721 Alpha virt. eigenvalues -- 2.97035 3.14589 4.02869 4.18227 4.20393 Alpha virt. eigenvalues -- 4.27530 4.29376 4.41840 4.42206 4.56473 Alpha virt. eigenvalues -- 4.57009 4.72381 4.98116 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14799 -10.27033 -10.23773 -10.23754 1 1 C 1S 0.00001 0.00001 0.00004 0.00138 -0.00137 2 2S 0.00005 0.00006 0.00017 -0.00021 0.00041 3 2PX 0.00004 0.00005 -0.00002 -0.00008 -0.00020 4 2PY -0.00002 -0.00001 -0.00003 0.00004 -0.00002 5 2PZ 0.00001 0.00001 0.00001 -0.00002 0.00029 6 3S 0.00011 -0.00001 -0.00110 0.00326 -0.00560 7 3PX -0.00018 -0.00030 -0.00020 0.00182 -0.00267 8 3PY 0.00005 0.00016 0.00067 -0.00046 0.00144 9 3PZ -0.00006 -0.00027 -0.00051 -0.00050 0.00020 10 4XX 0.00003 0.00000 0.00000 -0.00021 0.00014 11 4YY 0.00003 0.00001 0.00001 -0.00011 0.00020 12 4ZZ 0.00001 0.00002 0.00003 -0.00024 0.00024 13 4XY 0.00002 0.00003 0.00004 -0.00002 0.00007 14 4XZ 0.00002 0.00000 -0.00003 0.00006 -0.00006 15 4YZ 0.00000 0.00001 0.00003 -0.00003 0.00002 16 2 C 1S 0.00002 0.00002 -0.00002 -0.00007 0.00008 17 2S 0.00011 0.00010 -0.00006 -0.00018 0.00024 18 2PX 0.00003 0.00003 -0.00001 -0.00010 0.00014 19 2PY 0.00001 -0.00002 0.00003 0.00002 0.00004 20 2PZ -0.00002 -0.00001 0.00004 0.00008 -0.00003 21 3S -0.00066 -0.00048 0.00016 0.00054 -0.00079 22 3PX -0.00045 -0.00027 0.00025 0.00044 -0.00097 23 3PY 0.00012 -0.00007 -0.00014 0.00009 -0.00025 24 3PZ 0.00013 0.00002 -0.00002 -0.00038 0.00078 25 4XX 0.00001 0.00001 0.00002 0.00001 0.00000 26 4YY 0.00003 0.00004 -0.00003 -0.00006 0.00009 27 4ZZ 0.00003 0.00005 -0.00001 -0.00006 0.00009 28 4XY 0.00000 -0.00002 -0.00001 0.00002 0.00004 29 4XZ -0.00001 0.00000 0.00002 -0.00003 0.00005 30 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 31 3 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00008 32 2S -0.00011 0.00010 -0.00006 -0.00018 -0.00024 33 2PX -0.00003 0.00003 -0.00001 -0.00010 -0.00014 34 2PY 0.00001 0.00002 -0.00003 -0.00002 0.00004 35 2PZ 0.00002 -0.00001 0.00004 0.00008 0.00003 36 3S 0.00066 -0.00048 0.00016 0.00054 0.00079 37 3PX 0.00045 -0.00027 0.00025 0.00044 0.00097 38 3PY 0.00012 0.00007 0.00014 -0.00009 -0.00025 39 3PZ -0.00013 0.00002 -0.00002 -0.00038 -0.00078 40 4XX -0.00001 0.00001 0.00002 0.00001 0.00000 41 4YY -0.00003 0.00004 -0.00003 -0.00006 -0.00009 42 4ZZ -0.00003 0.00005 -0.00001 -0.00006 -0.00009 43 4XY 0.00000 0.00002 0.00001 -0.00002 0.00004 44 4XZ 0.00001 0.00000 0.00002 -0.00003 -0.00005 45 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 46 4 C 1S -0.00001 0.00001 0.00004 0.00138 0.00137 47 2S -0.00005 0.00006 0.00017 -0.00021 -0.00041 48 2PX -0.00004 0.00005 -0.00002 -0.00008 0.00020 49 2PY -0.00002 0.00001 0.00003 -0.00004 -0.00002 50 2PZ -0.00001 0.00001 0.00001 -0.00002 -0.00029 51 3S -0.00011 -0.00001 -0.00110 0.00326 0.00560 52 3PX 0.00018 -0.00030 -0.00020 0.00182 0.00267 53 3PY 0.00005 -0.00016 -0.00067 0.00046 0.00144 54 3PZ 0.00006 -0.00027 -0.00051 -0.00050 -0.00020 55 4XX -0.00003 0.00000 0.00000 -0.00021 -0.00014 56 4YY -0.00003 0.00001 0.00001 -0.00011 -0.00020 57 4ZZ -0.00001 0.00002 0.00003 -0.00024 -0.00024 58 4XY 0.00002 -0.00003 -0.00004 0.00002 0.00007 59 4XZ -0.00002 0.00000 -0.00003 0.00006 0.00006 60 4YZ 0.00000 -0.00001 -0.00003 0.00003 0.00002 61 5 C 1S -0.00001 -0.00001 -0.00005 -0.00012 -0.00020 62 2S 0.00000 -0.00006 -0.00010 -0.00028 -0.00057 63 2PX -0.00003 0.00002 -0.00006 -0.00001 0.00003 64 2PY 0.00000 -0.00004 -0.00003 -0.00007 0.00006 65 2PZ 0.00002 0.00000 0.00000 0.00016 0.00023 66 3S 0.00009 0.00025 0.00091 0.00003 0.00294 67 3PX 0.00003 0.00003 0.00005 -0.00001 0.00009 68 3PY 0.00002 0.00005 -0.00012 0.00040 0.00207 69 3PZ -0.00001 -0.00019 -0.00044 -0.00042 -0.00107 70 4XX -0.00004 -0.00001 -0.00010 -0.00009 -0.00016 71 4YY -0.00003 0.00000 -0.00004 -0.00009 -0.00020 72 4ZZ -0.00002 0.00000 -0.00002 -0.00008 -0.00014 73 4XY 0.00002 0.00000 -0.00001 0.00006 0.00009 74 4XZ 0.00001 -0.00002 0.00001 -0.00008 -0.00011 75 4YZ 0.00000 0.00001 0.00002 0.00003 -0.00007 76 6 C 1S 0.00001 -0.00001 -0.00005 -0.00012 0.00020 77 2S 0.00000 -0.00006 -0.00010 -0.00028 0.00057 78 2PX 0.00003 0.00002 -0.00006 -0.00001 -0.00003 79 2PY 0.00000 0.00004 0.00003 0.00007 0.00006 80 2PZ -0.00002 0.00000 0.00000 0.00016 -0.00023 81 3S -0.00009 0.00025 0.00091 0.00003 -0.00294 82 3PX -0.00003 0.00003 0.00005 -0.00001 -0.00009 83 3PY 0.00002 -0.00005 0.00012 -0.00040 0.00207 84 3PZ 0.00001 -0.00019 -0.00044 -0.00042 0.00107 85 4XX 0.00004 -0.00001 -0.00010 -0.00009 0.00016 86 4YY 0.00003 0.00000 -0.00004 -0.00009 0.00020 87 4ZZ 0.00002 0.00000 -0.00002 -0.00008 0.00014 88 4XY 0.00002 0.00000 0.00001 -0.00006 0.00009 89 4XZ -0.00001 -0.00002 0.00001 -0.00008 0.00011 90 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00007 91 7 H 1S 0.00001 0.00001 0.00001 -0.00016 0.00014 92 2S -0.00003 -0.00006 -0.00021 0.00006 0.00002 93 8 H 1S -0.00001 0.00001 0.00002 0.00000 -0.00003 94 2S -0.00014 -0.00006 0.00011 0.00041 -0.00062 95 9 H 1S 0.00001 0.00001 0.00002 0.00000 0.00003 96 2S 0.00014 -0.00006 0.00011 0.00041 0.00062 97 10 H 1S -0.00001 0.00001 0.00001 -0.00016 -0.00014 98 2S 0.00003 -0.00006 -0.00021 0.00006 -0.00002 99 11 H 1S 0.00000 0.00000 0.00000 0.00008 0.00008 100 2S -0.00002 0.00008 -0.00001 0.00025 0.00057 101 12 H 1S 0.00000 0.00000 0.00000 0.00008 -0.00008 102 2S 0.00002 0.00008 -0.00001 0.00025 -0.00057 103 13 H 1S 0.00006 0.00004 -0.00003 -0.00005 0.00012 104 2S 0.00004 0.00003 0.00001 -0.00041 0.00053 105 14 H 1S -0.00006 0.00004 -0.00003 -0.00005 -0.00012 106 2S -0.00004 0.00003 0.00001 -0.00041 -0.00053 107 15 C 1S 0.00000 0.00002 0.99304 0.00006 0.00000 108 2S 0.00000 0.00040 0.04870 -0.00069 0.00000 109 2PX 0.00000 -0.00019 -0.00080 0.00002 0.00000 110 2PY 0.00044 0.00000 0.00000 0.00000 0.00016 111 2PZ 0.00000 -0.00021 -0.00058 -0.00010 0.00000 112 3S 0.00000 -0.00295 -0.01382 0.00293 0.00000 113 3PX 0.00000 0.00061 0.00077 -0.00182 0.00000 114 3PY -0.00122 0.00000 0.00000 0.00000 0.00006 115 3PZ 0.00000 0.00072 -0.00013 -0.00027 0.00000 116 4XX 0.00000 0.00009 -0.00874 0.00009 0.00000 117 4YY 0.00000 0.00037 -0.00872 -0.00003 0.00000 118 4ZZ 0.00000 0.00008 -0.00879 -0.00011 0.00000 119 4XY -0.00012 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00007 0.00005 0.00020 0.00000 121 4YZ -0.00015 0.00000 0.00000 0.00000 0.00004 122 16 C 1S 0.00001 -0.00001 -0.00018 0.70223 -0.70255 123 2S 0.00011 0.00017 -0.00039 0.03514 -0.03645 124 2PX 0.00026 0.00020 0.00001 0.00041 -0.00029 125 2PY 0.00009 0.00010 0.00016 -0.00008 -0.00005 126 2PZ 0.00011 0.00007 -0.00002 0.00038 -0.00042 127 3S -0.00157 -0.00120 0.00121 -0.01053 0.02516 128 3PX -0.00142 -0.00074 0.00080 0.00035 -0.00035 129 3PY -0.00030 -0.00041 -0.00052 -0.00067 -0.00479 130 3PZ -0.00047 -0.00007 0.00087 -0.00144 0.00404 131 4XX 0.00018 0.00011 0.00012 -0.00611 0.00583 132 4YY 0.00010 0.00000 -0.00007 -0.00643 0.00582 133 4ZZ 0.00004 0.00001 -0.00007 -0.00609 0.00574 134 4XY 0.00006 0.00007 -0.00004 0.00006 0.00001 135 4XZ 0.00005 0.00004 0.00014 0.00009 -0.00008 136 4YZ 0.00002 0.00004 -0.00001 -0.00010 -0.00002 137 17 C 1S -0.00001 -0.00001 -0.00018 0.70221 0.70257 138 2S -0.00011 0.00017 -0.00039 0.03513 0.03645 139 2PX -0.00026 0.00020 0.00001 0.00041 0.00029 140 2PY 0.00009 -0.00010 -0.00016 0.00008 -0.00005 141 2PZ -0.00011 0.00007 -0.00002 0.00038 0.00042 142 3S 0.00157 -0.00120 0.00121 -0.01053 -0.02516 143 3PX 0.00142 -0.00074 0.00080 0.00035 0.00035 144 3PY -0.00030 0.00041 0.00052 0.00067 -0.00479 145 3PZ 0.00047 -0.00007 0.00087 -0.00144 -0.00404 146 4XX -0.00018 0.00011 0.00012 -0.00611 -0.00583 147 4YY -0.00010 0.00000 -0.00007 -0.00643 -0.00583 148 4ZZ -0.00004 0.00001 -0.00007 -0.00609 -0.00574 149 4XY 0.00006 -0.00007 0.00004 -0.00006 0.00001 150 4XZ -0.00005 0.00004 0.00014 0.00009 0.00008 151 4YZ 0.00002 -0.00004 0.00001 0.00010 -0.00002 152 18 H 1S 0.00000 0.00015 -0.00003 -0.00018 0.00000 153 2S 0.00000 -0.00003 0.00287 -0.00048 0.00000 154 19 H 1S 0.00005 0.00008 0.00006 -0.00019 -0.00019 155 2S -0.00002 0.00010 0.00025 0.00155 -0.00120 156 20 H 1S -0.00005 0.00008 0.00006 -0.00019 0.00019 157 2S 0.00002 0.00010 0.00025 0.00155 0.00120 158 21 H 1S 0.00000 0.00017 -0.00018 -0.00001 0.00000 159 2S 0.00000 0.00010 0.00232 0.00039 0.00000 160 22 O 1S -0.70157 0.70231 -0.00008 -0.00006 -0.00017 161 2S -0.01813 0.01822 -0.00003 -0.00006 -0.00059 162 2PX 0.00024 -0.00023 -0.00010 0.00009 0.00006 163 2PY -0.00059 0.00056 -0.00002 0.00001 -0.00003 164 2PZ -0.00005 0.00008 -0.00005 0.00006 -0.00001 165 3S -0.00954 0.00942 0.00131 0.00086 0.00504 166 3PX 0.00035 -0.00022 0.00064 -0.00051 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0.000001 9 H 0.004278 -0.036780 0.000002 0.000220 0.003783 0.000001 10 H -0.000157 -0.001859 -0.000365 0.005481 -0.037270 0.000090 11 H 0.000018 -0.000170 -0.000082 0.000063 0.002309 0.000312 12 H -0.000170 0.000018 -0.000082 0.002309 0.000063 0.000312 13 H 0.605971 -0.008681 -0.000008 -0.005205 0.001435 -0.000003 14 H -0.008681 0.605971 -0.000008 0.001435 -0.005205 -0.000003 15 C -0.000008 -0.000008 4.639497 -0.059580 -0.059580 0.358842 16 C -0.005205 0.001435 -0.059580 4.892596 0.331146 0.001241 17 C 0.001435 -0.005205 -0.059580 0.331146 4.892596 0.001241 18 H -0.000003 -0.000003 0.358842 0.001241 0.001241 0.673694 19 H 0.006535 -0.000441 0.006306 0.365727 -0.034816 -0.000527 20 H -0.000441 0.006535 0.006306 -0.034816 0.365727 -0.000527 21 H 0.000000 0.000000 0.364974 0.003248 0.003248 -0.069901 22 O 0.000001 0.000069 0.264807 -0.036354 0.246267 -0.049628 23 O 0.000069 0.000001 0.264807 0.246267 -0.036354 -0.049628 19 20 21 22 23 1 C -0.064680 0.002839 -0.000444 0.000024 -0.049857 2 C 0.000161 0.000491 0.000014 0.000215 0.002811 3 C 0.000491 0.000161 0.000014 0.002811 0.000215 4 C 0.002839 -0.064680 -0.000444 -0.049857 0.000024 5 C 0.000872 0.005961 0.000367 0.005344 -0.000937 6 C 0.005961 0.000872 0.000367 -0.000937 0.005344 7 H -0.003933 -0.000193 -0.000004 -0.000065 0.000431 8 H -0.000230 0.000020 0.000000 0.000001 -0.000061 9 H 0.000020 -0.000230 0.000000 -0.000061 0.000001 10 H -0.000193 -0.003933 -0.000004 0.000431 -0.000065 11 H 0.000019 -0.000173 -0.000003 0.000133 -0.000027 12 H -0.000173 0.000019 -0.000003 -0.000027 0.000133 13 H 0.006535 -0.000441 0.000000 0.000001 0.000069 14 H -0.000441 0.006535 0.000000 0.000069 0.000001 15 C 0.006306 0.006306 0.364974 0.264807 0.264807 16 C 0.365727 -0.034816 0.003248 -0.036354 0.246267 17 C -0.034816 0.365727 0.003248 0.246267 -0.036354 18 H -0.000527 -0.000527 -0.069901 -0.049628 -0.049628 19 H 0.627313 -0.005574 0.000261 0.002297 -0.041642 20 H -0.005574 0.627313 0.000261 -0.041642 0.002297 21 H 0.000261 0.000261 0.627446 -0.034087 -0.034087 22 O 0.002297 -0.041642 -0.034087 8.247657 -0.048658 23 O -0.041642 0.002297 -0.034087 -0.048658 8.247657 Mulliken charges: 1 1 C -0.147983 2 C -0.276466 3 C -0.276466 4 C -0.147983 5 C -0.113994 6 C -0.113994 7 H 0.131875 8 H 0.146886 9 H 0.146886 10 H 0.131875 11 H 0.131079 12 H 0.131079 13 H 0.135869 14 H 0.135869 15 C 0.211446 16 C 0.129740 17 C 0.129740 18 H 0.126429 19 H 0.133409 20 H 0.133409 21 H 0.138777 22 O -0.508741 23 O -0.508741 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016108 2 C 0.006289 3 C 0.006289 4 C -0.016108 5 C 0.017085 6 C 0.017085 15 C 0.476653 16 C 0.263150 17 C 0.263150 22 O -0.508741 23 O -0.508741 Electronic spatial extent (au): = 1343.1299 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6760 Y= 0.0000 Z= 0.0869 Tot= 1.6782 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8812 YY= -66.7227 ZZ= -62.1811 XY= 0.0000 XZ= 1.9464 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9529 YY= -1.7943 ZZ= 2.7473 XY= 0.0000 XZ= 1.9464 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3671 YYY= -0.0001 ZZZ= -1.2809 XYY= -6.8178 XXY= -0.0001 XXZ= 3.2843 XZZ= 5.0463 YZZ= 0.0001 YYZ= 1.6157 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7702 YYYY= -445.5928 ZZZZ= -349.6574 XXXY= -0.0001 XXXZ= 5.3657 YYYX= 0.0000 YYYZ= -0.0010 ZZZX= -2.3794 ZZZY= -0.0006 XXYY= -250.0611 XXZZ= -222.8217 YYZZ= -128.5662 XXYZ= -0.0005 YYXZ= -0.8524 ZZXY= 0.0000 N-N= 6.749045817095D+02 E-N=-2.515049670181D+03 KE= 4.960199803946D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.147998 29.025981 2 O -19.147994 29.025869 3 O -10.270332 15.888441 4 O -10.237730 15.886679 5 O -10.237544 15.894771 6 O -10.192323 15.894563 7 O -10.192296 15.885559 8 O -10.188889 15.882879 9 O -10.188709 15.889439 10 O -10.182190 15.875087 11 O -10.181339 15.888672 12 O -1.078989 2.271069 13 O -0.988616 2.734648 14 O -0.863268 1.364133 15 O -0.751962 1.611655 16 O -0.750892 1.498668 17 O -0.742104 1.487887 18 O -0.639406 1.697289 19 O -0.613850 1.655381 20 O -0.594244 1.496183 21 O -0.592828 1.385390 22 O -0.528681 1.004314 23 O -0.499171 1.573325 24 O -0.497083 1.188422 25 O -0.482783 1.455011 26 O -0.463441 1.149633 27 O -0.438172 1.470923 28 O -0.425427 1.185464 29 O -0.410126 1.247982 30 O -0.400071 1.349250 31 O -0.392427 1.552766 32 O -0.380532 1.272477 33 O -0.377136 1.418406 34 O -0.348731 1.567410 35 O -0.344946 1.573796 36 O -0.325559 2.237721 37 O -0.309050 1.459761 38 O -0.302342 1.579858 39 O -0.261911 1.611753 40 O -0.257655 2.138157 41 O -0.232193 1.733319 42 V 0.017482 1.384875 43 V 0.076168 0.907096 44 V 0.097365 1.289543 45 V 0.116763 0.925691 46 V 0.126808 1.647617 47 V 0.139414 1.037156 48 V 0.145285 1.227429 49 V 0.145503 1.325935 50 V 0.161936 1.279475 51 V 0.163586 1.436985 52 V 0.165183 1.462365 53 V 0.184123 1.231072 54 V 0.185453 1.244256 55 V 0.195123 1.330596 56 V 0.206794 1.718708 57 V 0.211622 1.643946 58 V 0.224696 1.678505 59 V 0.228391 1.345007 60 V 0.238389 2.263408 61 V 0.239821 1.342453 62 V 0.256862 1.672030 63 V 0.284374 1.908963 64 V 0.316882 2.133844 65 V 0.344948 1.940915 66 V 0.412292 2.091606 67 V 0.414575 2.299378 68 V 0.482676 1.591803 69 V 0.507002 2.120443 70 V 0.527150 1.955591 71 V 0.535600 1.883976 72 V 0.540820 2.627149 73 V 0.559943 2.118059 74 V 0.564669 2.335892 75 V 0.581439 1.864847 76 V 0.596352 2.428324 77 V 0.607651 2.275571 78 V 0.616774 2.488629 79 V 0.637115 2.072671 80 V 0.638983 2.727336 81 V 0.655242 2.555870 82 V 0.686237 2.595841 83 V 0.686541 2.258273 84 V 0.708320 2.306647 85 V 0.730288 2.110526 86 V 0.752580 2.250228 87 V 0.794200 2.417599 88 V 0.802966 2.483027 89 V 0.817733 2.356004 90 V 0.825677 2.815847 91 V 0.838847 2.570307 92 V 0.841873 2.706075 93 V 0.854250 2.521680 94 V 0.856011 2.397032 95 V 0.857287 2.699807 96 V 0.876621 2.743664 97 V 0.888614 2.396594 98 V 0.889518 2.818879 99 V 0.899351 2.612381 100 V 0.919011 2.545550 101 V 0.931546 2.697169 102 V 0.948381 2.792724 103 V 0.962361 2.762706 104 V 0.963994 2.503828 105 V 0.977211 2.597658 106 V 1.008660 2.595917 107 V 1.070051 2.655721 108 V 1.107284 2.603955 109 V 1.108395 2.749731 110 V 1.147185 2.600431 111 V 1.178591 2.470553 112 V 1.195567 2.770009 113 V 1.215969 2.252909 114 V 1.272024 2.385704 115 V 1.284763 2.421330 116 V 1.300882 2.671023 117 V 1.385234 2.960438 118 V 1.393055 2.854295 119 V 1.479719 2.625862 120 V 1.495948 2.645317 121 V 1.503255 2.698760 122 V 1.566450 2.836092 123 V 1.618788 2.806215 124 V 1.636134 2.820429 125 V 1.681361 2.894369 126 V 1.707070 3.007397 127 V 1.707828 2.953054 128 V 1.712524 3.023338 129 V 1.746568 3.099208 130 V 1.749904 3.004473 131 V 1.761730 3.038174 132 V 1.798918 3.075231 133 V 1.834562 3.160280 134 V 1.851517 3.052982 135 V 1.865296 3.147612 136 V 1.878024 3.566750 137 V 1.928292 3.416750 138 V 1.957462 3.268099 139 V 1.959314 3.422276 140 V 1.999351 3.446607 141 V 2.013135 3.953251 142 V 2.026592 3.614358 143 V 2.043106 3.411255 144 V 2.045693 3.627904 145 V 2.059907 3.704425 146 V 2.110506 3.472658 147 V 2.117974 3.452109 148 V 2.137228 3.626166 149 V 2.218623 3.816821 150 V 2.222319 3.630804 151 V 2.245380 3.723411 152 V 2.250910 3.949961 153 V 2.281980 3.635792 154 V 2.285141 3.655762 155 V 2.310638 3.675887 156 V 2.364155 3.797258 157 V 2.417414 3.755018 158 V 2.420621 3.906993 159 V 2.446778 3.920804 160 V 2.454260 3.866071 161 V 2.483734 3.935945 162 V 2.494368 3.967442 163 V 2.546848 4.033898 164 V 2.589893 4.107120 165 V 2.630396 4.335080 166 V 2.667258 4.166528 167 V 2.674601 4.225401 168 V 2.696781 4.184036 169 V 2.699911 4.172485 170 V 2.702962 4.205346 171 V 2.743190 4.380234 172 V 2.819788 4.336426 173 V 2.843532 4.520622 174 V 2.878582 4.677359 175 V 2.888332 4.567122 176 V 2.937214 4.677355 177 V 2.970355 4.504433 178 V 3.145889 5.105382 179 V 4.028694 10.807953 180 V 4.182271 10.211170 181 V 4.203934 10.679574 182 V 4.275304 10.184735 183 V 4.293757 10.399079 184 V 4.418402 10.691474 185 V 4.422059 10.511194 186 V 4.564727 10.565213 187 V 4.570093 10.684302 188 V 4.723809 11.154755 189 V 4.981159 11.892818 Total kinetic energy from orbitals= 4.960199803946D+02 1|1| IMPERIAL COLLEGE-CHWS-293|FOpt|RB3LYP|6-31G(d)|C9H12O2|CP2215|23- Mar-2018|0||# opt=(calcfc,noeigen) freq b3lyp/6-31g(d) geom=connectivi ty integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1| C,-1.4926908484,0.4710905041,0.0159703213|C,-0.1897694581,0.9875860989 ,-0.6627289867|C,-0.1897592725,2.5436375879,-0.6627546549|C,-1.4926738 483,3.0601725707,0.0159278065|C,-1.5915937776,2.4350164401,1.388085191 5|C,-1.5916025856,1.096292915,1.3881071626|H,-1.5115988488,-0.62212766 24,0.0501788116|H,0.6774105616,0.595830895,-0.1227124388|H,0.677425974 7,2.9353992637,-0.1227511852|H,-1.5115674949,4.1533921182,0.0501004532 |H,-1.6571198351,3.043508063,2.2860198691|H,-1.6571366526,0.4878316712 ,2.286061824|H,-0.1296239249,0.5970755815,-1.686576421|H,-0.1296088374 ,2.9341135588,-1.6866149782|C,-4.5688051485,1.7656547534,0.1912834748| C,-2.6646028355,0.9888236708,-0.8551253351|C,-2.6645925888,2.542426203 2,-0.8551508856|H,-4.4676937265,1.765672194,1.2863877582|H,-2.57370153 14,0.57794097,-1.8682519249|H,-2.5736857051,2.9532743665,-1.8682909856 |H,-5.6292551557,1.765657128,-0.0886844207|O,-3.9508223724,2.909459906 7,-0.3634816188|O,-3.9508374382,0.6218231416,-0.3634438373||Version=EM 64W-G09RevD.01|State=1-A|HF=-500.5857097|RMSD=2.500e-009|RMSF=1.655e-0 06|Dipole=0.6593735,-0.0000037,0.0342083|Quadrupole=-0.7084761,-1.3340 51,2.0425272,-0.0000279,-1.4470912,0.0000656|PG=C01 [X(C9H12O2)]||@ I WANT TO KNOW HOW GOD CREATED THE WORLD. I AM NOT INTERESTED IN THIS OR THAT PHENOMENON, IN THE SPECTRUM OF THIS OR THAT ELEMENT. I WANT TO KNOW HIS THOUGHTS, THE REST ARE DETAILS. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 15 minutes 48.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 23 10:32:25 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=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=1,24=100,25=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=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Cyclohexadiene and dioxole\CP2215_endo_B3LYP_product.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4926908484,0.4710905041,0.0159703213 C,0,-0.1897694581,0.9875860989,-0.6627289867 C,0,-0.1897592725,2.5436375879,-0.6627546549 C,0,-1.4926738483,3.0601725707,0.0159278065 C,0,-1.5915937776,2.4350164401,1.3880851915 C,0,-1.5916025856,1.096292915,1.3881071626 H,0,-1.5115988488,-0.6221276624,0.0501788116 H,0,0.6774105616,0.595830895,-0.1227124388 H,0,0.6774259747,2.9353992637,-0.1227511852 H,0,-1.5115674949,4.1533921182,0.0501004532 H,0,-1.6571198351,3.043508063,2.2860198691 H,0,-1.6571366526,0.4878316712,2.286061824 H,0,-0.1296239249,0.5970755815,-1.686576421 H,0,-0.1296088374,2.9341135588,-1.6866149782 C,0,-4.5688051485,1.7656547534,0.1912834748 C,0,-2.6646028355,0.9888236708,-0.8551253351 C,0,-2.6645925888,2.5424262032,-0.8551508856 H,0,-4.4676937265,1.765672194,1.2863877582 H,0,-2.5737015314,0.57794097,-1.8682519249 H,0,-2.5736857051,2.9532743665,-1.8682909856 H,0,-5.6292551557,1.765657128,-0.0886844207 O,0,-3.9508223724,2.9094599067,-0.3634816188 O,0,-3.9508374382,0.6218231416,-0.3634438373 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5572 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5111 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0939 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.5493 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5561 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0941 calculate D2E/DX2 analytically ! ! R7 R(2,13) 1.0974 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5572 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0941 calculate D2E/DX2 analytically ! ! R10 R(3,14) 1.0974 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5111 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.0939 calculate D2E/DX2 analytically ! ! R13 R(4,17) 1.5493 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.3387 calculate D2E/DX2 analytically ! ! R15 R(5,11) 1.0867 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0867 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0998 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.0968 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4135 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4135 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.5536 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.097 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.4251 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.097 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.4251 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 108.2579 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 111.0727 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 106.0813 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 112.5785 calculate D2E/DX2 analytically ! ! A5 A(6,1,16) 108.8311 calculate D2E/DX2 analytically ! ! A6 A(7,1,16) 109.7839 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.3711 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 109.2247 calculate D2E/DX2 analytically ! ! A9 A(1,2,13) 109.5385 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 110.981 calculate D2E/DX2 analytically ! ! A11 A(3,2,13) 110.8438 calculate D2E/DX2 analytically ! ! A12 A(8,2,13) 106.8351 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 109.3711 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 110.981 calculate D2E/DX2 analytically ! ! A15 A(2,3,14) 110.8438 calculate D2E/DX2 analytically ! ! A16 A(4,3,9) 109.2247 calculate D2E/DX2 analytically ! ! A17 A(4,3,14) 109.5385 calculate D2E/DX2 analytically ! ! A18 A(9,3,14) 106.8351 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 108.2579 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 111.0727 calculate D2E/DX2 analytically ! ! A21 A(3,4,17) 106.0813 calculate D2E/DX2 analytically ! ! A22 A(5,4,10) 112.5785 calculate D2E/DX2 analytically ! ! A23 A(5,4,17) 108.8311 calculate D2E/DX2 analytically ! ! A24 A(10,4,17) 109.7839 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 114.439 calculate D2E/DX2 analytically ! ! A26 A(4,5,11) 121.5087 calculate D2E/DX2 analytically ! ! A27 A(6,5,11) 124.0522 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 114.439 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 121.5087 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 124.0522 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 110.0643 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 110.5245 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 110.5245 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 108.8162 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 108.8162 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 108.0386 calculate D2E/DX2 analytically ! ! A37 A(1,16,17) 109.5229 calculate D2E/DX2 analytically ! ! A38 A(1,16,19) 109.3545 calculate D2E/DX2 analytically ! ! A39 A(1,16,23) 113.7457 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 111.9946 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 104.9243 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 107.2752 calculate D2E/DX2 analytically ! ! A43 A(4,17,16) 109.5229 calculate D2E/DX2 analytically ! ! A44 A(4,17,20) 109.3545 calculate D2E/DX2 analytically ! ! A45 A(4,17,22) 113.7457 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 111.9946 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 104.9243 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 107.2752 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 108.7599 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 108.7599 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -54.7047 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 66.9344 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,13) -176.3722 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -178.788 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -57.1489 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,13) 59.5445 calculate D2E/DX2 analytically ! ! D7 D(16,1,2,3) 61.9644 calculate D2E/DX2 analytically ! ! D8 D(16,1,2,8) -176.3965 calculate D2E/DX2 analytically ! ! D9 D(16,1,2,13) -59.7031 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 57.7534 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) -122.2959 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,5) -179.07 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,12) 0.8807 calculate D2E/DX2 analytically ! ! D14 D(16,1,6,5) -57.1248 calculate D2E/DX2 analytically ! ! D15 D(16,1,6,12) 122.8259 calculate D2E/DX2 analytically ! ! D16 D(2,1,16,17) -62.0653 calculate D2E/DX2 analytically ! ! D17 D(2,1,16,19) 61.0081 calculate D2E/DX2 analytically ! ! D18 D(2,1,16,23) -179.0985 calculate D2E/DX2 analytically ! ! D19 D(6,1,16,17) 54.2178 calculate D2E/DX2 analytically ! ! D20 D(6,1,16,19) 177.2912 calculate D2E/DX2 analytically ! ! D21 D(6,1,16,23) -62.8154 calculate D2E/DX2 analytically ! ! D22 D(7,1,16,17) 177.8445 calculate D2E/DX2 analytically ! ! D23 D(7,1,16,19) -59.0821 calculate D2E/DX2 analytically ! ! D24 D(7,1,16,23) 60.8113 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,9) 120.5737 calculate D2E/DX2 analytically ! ! D27 D(1,2,3,14) -120.8771 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,4) -120.5737 calculate D2E/DX2 analytically ! ! D29 D(8,2,3,9) 0.0 calculate D2E/DX2 analytically ! ! D30 D(8,2,3,14) 118.5492 calculate D2E/DX2 analytically ! ! D31 D(13,2,3,4) 120.8771 calculate D2E/DX2 analytically ! ! D32 D(13,2,3,9) -118.5492 calculate D2E/DX2 analytically ! ! D33 D(13,2,3,14) 0.0 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,5) 54.7047 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,10) 178.788 calculate D2E/DX2 analytically ! ! D36 D(2,3,4,17) -61.9644 calculate D2E/DX2 analytically ! ! D37 D(9,3,4,5) -66.9344 calculate D2E/DX2 analytically ! ! D38 D(9,3,4,10) 57.1489 calculate D2E/DX2 analytically ! ! D39 D(9,3,4,17) 176.3964 calculate D2E/DX2 analytically ! ! D40 D(14,3,4,5) 176.3722 calculate D2E/DX2 analytically ! ! D41 D(14,3,4,10) -59.5445 calculate D2E/DX2 analytically ! ! D42 D(14,3,4,17) 59.7031 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,6) -57.7534 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,11) 122.2959 calculate D2E/DX2 analytically ! ! D45 D(10,4,5,6) 179.07 calculate D2E/DX2 analytically ! ! D46 D(10,4,5,11) -0.8807 calculate D2E/DX2 analytically ! ! D47 D(17,4,5,6) 57.1248 calculate D2E/DX2 analytically ! ! D48 D(17,4,5,11) -122.826 calculate D2E/DX2 analytically ! ! D49 D(3,4,17,16) 62.0653 calculate D2E/DX2 analytically ! ! D50 D(3,4,17,20) -61.0081 calculate D2E/DX2 analytically ! ! D51 D(3,4,17,22) 179.0985 calculate D2E/DX2 analytically ! ! D52 D(5,4,17,16) -54.2178 calculate D2E/DX2 analytically ! ! D53 D(5,4,17,20) -177.2912 calculate D2E/DX2 analytically ! ! D54 D(5,4,17,22) 62.8154 calculate D2E/DX2 analytically ! ! D55 D(10,4,17,16) -177.8445 calculate D2E/DX2 analytically ! ! D56 D(10,4,17,20) 59.0821 calculate D2E/DX2 analytically ! ! D57 D(10,4,17,22) -60.8113 calculate D2E/DX2 analytically ! ! D58 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D59 D(4,5,6,12) -179.9493 calculate D2E/DX2 analytically ! ! D60 D(11,5,6,1) 179.9493 calculate D2E/DX2 analytically ! ! D61 D(11,5,6,12) 0.0 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 99.5956 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -139.4354 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) -21.4449 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -99.5956 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 139.4354 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) 21.4449 calculate D2E/DX2 analytically ! ! D68 D(1,16,17,4) 0.0 calculate D2E/DX2 analytically ! ! D69 D(1,16,17,20) 121.4963 calculate D2E/DX2 analytically ! ! D70 D(1,16,17,22) -122.4566 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,4) -121.4963 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) 0.0 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) 116.047 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,4) 122.4566 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) -116.047 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) 0.0 calculate D2E/DX2 analytically ! ! D77 D(1,16,23,15) 106.8318 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) -12.844 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) -132.1053 calculate D2E/DX2 analytically ! ! D80 D(4,17,22,15) -106.8317 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) 12.844 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) 132.1053 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.492691 0.471091 0.015970 2 6 0 -0.189769 0.987586 -0.662729 3 6 0 -0.189759 2.543638 -0.662755 4 6 0 -1.492674 3.060173 0.015928 5 6 0 -1.591594 2.435016 1.388085 6 6 0 -1.591603 1.096293 1.388107 7 1 0 -1.511599 -0.622128 0.050179 8 1 0 0.677411 0.595831 -0.122712 9 1 0 0.677426 2.935399 -0.122751 10 1 0 -1.511567 4.153392 0.050100 11 1 0 -1.657120 3.043508 2.286020 12 1 0 -1.657137 0.487832 2.286062 13 1 0 -0.129624 0.597076 -1.686576 14 1 0 -0.129609 2.934114 -1.686615 15 6 0 -4.568805 1.765655 0.191283 16 6 0 -2.664603 0.988824 -0.855125 17 6 0 -2.664593 2.542426 -0.855151 18 1 0 -4.467694 1.765672 1.286388 19 1 0 -2.573702 0.577941 -1.868252 20 1 0 -2.573686 2.953274 -1.868291 21 1 0 -5.629255 1.765657 -0.088684 22 8 0 -3.950822 2.909460 -0.363482 23 8 0 -3.950837 0.621823 -0.363444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557243 0.000000 3 C 2.540423 1.556051 0.000000 4 C 2.589082 2.540423 1.557243 0.000000 5 C 2.397809 2.875066 2.486540 1.511099 0.000000 6 C 1.511099 2.486540 2.875066 2.397809 1.338724 7 H 1.093917 2.201511 3.503941 3.682508 3.338042 8 H 2.178103 1.094117 2.199450 3.286559 3.288388 9 H 3.286559 2.199450 1.094117 2.178103 2.771545 10 H 3.682508 3.503941 2.201511 1.093917 2.179317 11 H 3.434748 3.882660 3.331409 2.276102 1.086666 12 H 2.276102 3.331409 3.882661 3.434748 2.145271 13 H 2.184603 1.097442 2.200212 3.289874 3.868970 14 H 3.289874 2.200212 1.097442 2.184603 3.440971 15 C 3.342022 4.528872 4.528872 3.342022 3.277830 16 C 1.549269 2.482301 2.929045 2.534292 2.876598 17 C 2.534292 2.929045 2.482301 1.549269 2.488970 18 H 3.484328 4.764988 4.764988 3.484328 2.954711 19 H 2.174924 2.702633 3.316680 3.298519 3.875177 20 H 3.298519 3.316680 2.702633 2.174924 3.440506 21 H 4.335668 5.524756 5.524756 4.335668 4.351046 22 O 3.483108 4.234226 3.790645 2.491819 2.976414 23 O 2.491819 3.790645 4.234226 3.483108 3.452760 6 7 8 9 10 6 C 0.000000 7 H 2.179317 0.000000 8 H 2.771544 2.510991 0.000000 9 H 3.288388 4.180638 2.339568 0.000000 10 H 3.338042 4.775520 4.180638 2.510991 0.000000 11 H 2.145271 4.296167 4.152487 3.356184 2.500473 12 H 1.086666 2.500473 3.356184 4.152487 4.296167 13 H 3.440971 2.532317 1.759823 2.926540 4.192040 14 H 3.868970 4.192040 2.926540 1.759823 2.532317 15 C 3.277830 3.881743 5.384223 5.384223 3.881742 16 C 2.488970 2.178109 3.443824 3.936329 3.487609 17 C 2.876598 3.487609 3.936329 3.443824 2.178109 18 H 2.954711 3.996035 5.461336 5.461336 3.996035 19 H 3.440506 2.499721 3.690116 4.378837 4.194288 20 H 3.875177 4.194288 4.378837 3.690116 2.499721 21 H 4.351046 4.761921 6.414334 6.414334 4.761921 22 O 3.452761 4.311964 5.179902 4.634577 2.769184 23 O 2.976414 2.769184 4.634577 5.179902 4.311964 11 12 13 14 15 11 H 0.000000 12 H 2.555676 0.000000 13 H 4.909154 4.257591 0.000000 14 H 4.257591 4.909154 2.337038 0.000000 15 C 3.807721 3.807721 4.959664 4.959664 0.000000 16 C 3.886328 3.336621 2.696460 3.301776 2.307471 17 C 3.336621 3.886328 3.301776 2.696460 2.307471 18 H 3.245220 3.245220 5.387298 5.387298 1.099762 19 H 4.917023 4.255177 2.450895 3.399725 3.103673 20 H 4.255177 4.917023 3.399725 2.450895 3.103673 21 H 4.801040 4.801040 5.845065 5.845065 1.096785 22 O 3.506979 4.259737 4.658246 4.043880 1.413491 23 O 4.259737 3.506978 4.043880 4.658246 1.413491 16 17 18 19 20 16 C 0.000000 17 C 1.553603 0.000000 18 H 2.905290 2.905290 0.000000 19 H 1.097047 2.212202 3.866479 0.000000 20 H 2.212202 1.097047 3.866479 2.375333 0.000000 21 H 3.159124 3.159124 1.800013 3.730139 3.730139 22 O 2.363243 1.425075 2.073035 3.097866 2.040313 23 O 1.425075 2.363243 2.073035 2.040313 3.097866 21 22 23 21 H 0.000000 22 O 2.049618 0.000000 23 O 2.049618 2.287637 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 -0.731415 1.294539 0.107664 2 6 0 -2.034333 0.778035 -0.571036 3 6 0 -2.034333 -0.778016 -0.571061 4 6 0 -0.731415 -1.294543 0.107621 5 6 0 -0.632499 -0.669386 1.479779 6 6 0 -0.632499 0.669338 1.479800 7 1 0 -0.712514 2.387758 0.141872 8 1 0 -2.901516 1.169785 -0.031019 9 1 0 -2.901516 -1.169784 -0.031058 10 1 0 -0.712514 -2.387762 0.141794 11 1 0 -0.566969 -1.277877 2.377713 12 1 0 -0.566969 1.277799 2.377755 13 1 0 -2.094481 1.168545 -1.594883 14 1 0 -2.094481 -1.168493 -1.594922 15 6 0 2.344708 -0.000005 0.282977 16 6 0 0.440500 0.776814 -0.763432 17 6 0 0.440500 -0.776789 -0.763458 18 1 0 2.243596 -0.000023 1.378081 19 1 0 0.349596 1.187696 -1.776559 20 1 0 0.349596 -1.187637 -1.776598 21 1 0 3.405158 0.000000 0.003009 22 8 0 1.726733 -1.143814 -0.271788 23 8 0 1.726733 1.143823 -0.271751 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0407762 1.1622541 1.0592020 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.382173992836 2.446324667038 0.203454807594 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.382173992836 2.446324667038 0.203454807594 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.382173992836 2.446324667038 0.203454807594 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.382173992836 2.446324667038 0.203454807594 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -3.844332141196 1.470273168201 -1.079101011017 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -3.844332141196 1.470273168201 -1.079101011017 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -3.844332141196 1.470273168201 -1.079101011017 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -3.844332141196 1.470273168201 -1.079101011017 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -3.844331951448 -1.470237994680 -1.079149516899 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -3.844331951448 -1.470237994680 -1.079149516899 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -3.844331951448 -1.470237994680 -1.079149516899 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -3.844331951448 -1.470237994680 -1.079149516899 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.382173776142 -2.446331374639 0.203374466231 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.382173776142 -2.446331374639 0.203374466231 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.382173776142 -2.446331374639 0.203374466231 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.382173776142 -2.446331374639 0.203374466231 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -1.195250010055 -1.264956261862 2.796376135202 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -1.195250010055 -1.264956261862 2.796376135202 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -1.195250010055 -1.264956261862 2.796376135202 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -1.195250010055 -1.264956261862 2.796376135202 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -1.195250088447 1.264864568333 2.796417654425 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -1.195250088447 1.264864568333 2.796417654425 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -1.195250088447 1.264864568333 2.796417654425 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -1.195250088447 1.264864568333 2.796417654425 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -1.346456706520 4.512207841257 0.268099485664 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -1.346456706520 4.512207841257 0.268099485664 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -5.483069779959 2.210572382049 -0.058617628278 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -5.483069779959 2.210572382049 -0.058617628278 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -5.483069681216 -2.210571104051 -0.058690848415 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -5.483069681216 -2.210571104051 -0.058690848415 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -1.346456302301 -4.512216686507 0.267951409820 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -1.346456302301 -4.512216686507 0.267951409820 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.071416105641 -2.414837964704 4.493226761098 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -1.071416105641 -2.414837964704 4.493226761098 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.071416250072 2.414690500126 4.493306044390 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.071416250072 2.414690500126 4.493306044390 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -3.957995605309 2.208230346769 -3.013892263834 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -3.957995605309 2.208230346769 -3.013892263834 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -3.957994922848 -2.208131392602 -3.013965126334 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -3.957994922848 -2.208131392602 -3.013965126334 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 4.430855759067 -0.000008799551 0.534748655179 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 4.430855759067 -0.000008799551 0.534748655179 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 4.430855759067 -0.000008799551 0.534748655179 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 4.430855759067 -0.000008799551 0.534748655179 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 0.832425181892 1.467965411182 -1.442677418573 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 0.832425181892 1.467965411182 -1.442677418573 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 0.832425181892 1.467965411182 -1.442677418573 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 0.832425181892 1.467965411182 -1.442677418573 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 0.832425225665 -1.467917894339 -1.442725701892 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 0.832425225665 -1.467917894339 -1.442725701892 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 0.832425225665 -1.467917894339 -1.442725701892 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 0.832425225665 -1.467917894339 -1.442725701892 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 4.239782862715 -0.000043020593 2.604195837796 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 4.239782862715 -0.000043020593 2.604195837796 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 0.660641479516 2.244420052958 -3.357209211185 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 0.660641479516 2.244420052958 -3.357209211185 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 0.660641244108 -2.244309540775 -3.357283025310 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 0.660641244108 -2.244309540775 -3.357283025310 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 6.434815850266 -0.000000040010 0.005686006633 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 6.434815850266 -0.000000040010 0.005686006633 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 3.263051845572 -2.161495008311 -0.513605439857 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 3.263051845572 -2.161495008311 -0.513605439857 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 3.263051845572 -2.161495008311 -0.513605439857 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 3.263051845572 -2.161495008311 -0.513605439857 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.263051739211 2.161511969309 -0.513534043086 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 3.263051739211 2.161511969309 -0.513534043086 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 3.263051739211 2.161511969309 -0.513534043086 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.263051739211 2.161511969309 -0.513534043086 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9045817095 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Cyclohexadiene and dioxole\CP2215_endo_B3LYP_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709653 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.50D+01 3.70D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D+01 7.78D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 5.76D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.89D-04 2.18D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-07 9.31D-05. 47 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.19D-10 2.61D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.40D-13 8.26D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.78D-16 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 397 with 72 vectors. Isotropic polarizability for W= 0.000000 88.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14799 -10.27033 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19230 -10.18889 -10.18871 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07899 -0.98862 -0.86327 -0.75196 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61385 -0.59424 Alpha occ. eigenvalues -- -0.59283 -0.52868 -0.49917 -0.49708 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42543 -0.41013 -0.40007 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34873 -0.34495 Alpha occ. eigenvalues -- -0.32556 -0.30905 -0.30234 -0.26191 -0.25765 Alpha occ. eigenvalues -- -0.23219 Alpha virt. eigenvalues -- 0.01748 0.07617 0.09737 0.11676 0.12681 Alpha virt. eigenvalues -- 0.13941 0.14529 0.14550 0.16194 0.16359 Alpha virt. eigenvalues -- 0.16518 0.18412 0.18545 0.19512 0.20679 Alpha virt. eigenvalues -- 0.21162 0.22470 0.22839 0.23839 0.23982 Alpha virt. eigenvalues -- 0.25686 0.28437 0.31688 0.34495 0.41229 Alpha virt. eigenvalues -- 0.41458 0.48268 0.50700 0.52715 0.53560 Alpha virt. eigenvalues -- 0.54082 0.55994 0.56467 0.58144 0.59635 Alpha virt. eigenvalues -- 0.60765 0.61677 0.63711 0.63898 0.65524 Alpha virt. eigenvalues -- 0.68624 0.68654 0.70832 0.73029 0.75258 Alpha virt. eigenvalues -- 0.79420 0.80297 0.81773 0.82568 0.83885 Alpha virt. eigenvalues -- 0.84187 0.85425 0.85601 0.85729 0.87662 Alpha virt. eigenvalues -- 0.88861 0.88952 0.89935 0.91901 0.93155 Alpha virt. eigenvalues -- 0.94838 0.96236 0.96399 0.97721 1.00866 Alpha virt. eigenvalues -- 1.07005 1.10728 1.10839 1.14718 1.17859 Alpha virt. eigenvalues -- 1.19557 1.21597 1.27202 1.28476 1.30088 Alpha virt. eigenvalues -- 1.38523 1.39306 1.47972 1.49595 1.50326 Alpha virt. eigenvalues -- 1.56645 1.61879 1.63613 1.68136 1.70707 Alpha virt. eigenvalues -- 1.70783 1.71252 1.74657 1.74990 1.76173 Alpha virt. eigenvalues -- 1.79892 1.83456 1.85152 1.86530 1.87802 Alpha virt. eigenvalues -- 1.92829 1.95746 1.95931 1.99935 2.01314 Alpha virt. eigenvalues -- 2.02659 2.04311 2.04569 2.05991 2.11051 Alpha virt. eigenvalues -- 2.11797 2.13723 2.21862 2.22232 2.24538 Alpha virt. eigenvalues -- 2.25091 2.28198 2.28514 2.31064 2.36416 Alpha virt. eigenvalues -- 2.41741 2.42062 2.44678 2.45426 2.48373 Alpha virt. eigenvalues -- 2.49437 2.54685 2.58989 2.63040 2.66726 Alpha virt. eigenvalues -- 2.67460 2.69678 2.69991 2.70296 2.74319 Alpha virt. eigenvalues -- 2.81979 2.84353 2.87858 2.88833 2.93721 Alpha virt. eigenvalues -- 2.97035 3.14589 4.02869 4.18227 4.20393 Alpha virt. eigenvalues -- 4.27530 4.29376 4.41840 4.42206 4.56473 Alpha virt. eigenvalues -- 4.57009 4.72381 4.98116 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14799 -10.27033 -10.23773 -10.23754 1 1 C 1S -0.00001 0.00001 0.00004 0.00138 0.00137 2 2S -0.00005 0.00006 0.00017 -0.00021 -0.00041 3 2PX -0.00004 0.00005 -0.00002 -0.00008 0.00020 4 2PY 0.00002 -0.00001 -0.00003 0.00004 0.00002 5 2PZ -0.00001 0.00001 0.00001 -0.00002 -0.00029 6 3S -0.00011 -0.00001 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2PX 0.60435 140 2PY 0.70770 141 2PZ 0.71347 142 3S 0.48196 143 3PX 0.13260 144 3PY 0.23484 145 3PZ 0.25929 146 4XX 0.00636 147 4YY -0.00086 148 4ZZ 0.00668 149 4XY 0.01077 150 4XZ 0.01509 151 4YZ 0.00783 152 18 H 1S 0.54248 153 2S 0.33109 154 19 H 1S 0.53916 155 2S 0.32743 156 20 H 1S 0.53916 157 2S 0.32743 158 21 H 1S 0.54208 159 2S 0.31914 160 22 O 1S 1.99232 161 2S 0.89334 162 2PX 0.87749 163 2PY 0.96182 164 2PZ 1.07858 165 3S 1.01988 166 3PX 0.47572 167 3PY 0.56537 168 3PZ 0.63507 169 4XX 0.00631 170 4YY -0.00268 171 4ZZ -0.01086 172 4XY 0.00775 173 4XZ 0.00335 174 4YZ 0.00528 175 23 O 1S 1.99232 176 2S 0.89334 177 2PX 0.87749 178 2PY 0.96181 179 2PZ 1.07858 180 3S 1.01988 181 3PX 0.47572 182 3PY 0.56537 183 3PZ 0.63507 184 4XX 0.00631 185 4YY -0.00268 186 4ZZ -0.01086 187 4XY 0.00775 188 4XZ 0.00335 189 4YZ 0.00528 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.082366 0.327558 -0.043915 0.008012 -0.045469 0.360491 2 C 0.327558 5.111679 0.351536 -0.043915 -0.030766 -0.029882 3 C -0.043915 0.351536 5.111679 0.327558 -0.029882 -0.030766 4 C 0.008012 -0.043915 0.327558 5.082366 0.360491 -0.045469 5 C -0.045469 -0.030766 -0.029882 0.360491 4.941685 0.664743 6 C 0.360491 -0.029882 -0.030766 -0.045469 0.664743 4.941685 7 H 0.369224 -0.036563 0.005288 0.000148 0.006232 -0.036684 8 H -0.025572 0.367226 -0.030264 0.001518 0.002200 -0.004543 9 H 0.001518 -0.030264 0.367226 -0.025572 -0.004543 0.002200 10 H 0.000148 0.005288 -0.036563 0.369224 -0.036684 0.006232 11 H 0.005446 -0.000116 0.003025 -0.042706 0.367825 -0.047094 12 H -0.042706 0.003025 -0.000116 0.005446 -0.047094 0.367825 13 H -0.036322 0.360617 -0.032472 0.001132 0.000968 0.005205 14 H 0.001132 -0.032472 0.360617 -0.036322 0.005205 0.000968 15 C 0.000411 -0.000047 -0.000047 0.000411 0.001176 0.001176 16 C 0.343237 -0.033788 -0.016253 -0.048105 -0.028431 -0.026691 17 C -0.048105 -0.016253 -0.033788 0.343237 -0.026691 -0.028431 18 H 0.002646 -0.000086 -0.000086 0.002646 0.001422 0.001422 19 H -0.064680 0.000161 0.000491 0.002839 0.000872 0.005961 20 H 0.002839 0.000491 0.000161 -0.064680 0.005961 0.000872 21 H -0.000444 0.000014 0.000014 -0.000444 0.000367 0.000367 22 O 0.000024 0.000215 0.002811 -0.049857 0.005344 -0.000937 23 O -0.049857 0.002811 0.000215 0.000024 -0.000937 0.005344 7 8 9 10 11 12 1 C 0.369224 -0.025572 0.001518 0.000148 0.005446 -0.042706 2 C -0.036563 0.367226 -0.030264 0.005288 -0.000116 0.003025 3 C 0.005288 -0.030264 0.367226 -0.036563 0.003025 -0.000116 4 C 0.000148 0.001518 -0.025572 0.369224 -0.042706 0.005446 5 C 0.006232 0.002200 -0.004543 -0.036684 0.367825 -0.047094 6 C -0.036684 -0.004543 0.002200 0.006232 -0.047094 0.367825 7 H 0.606814 -0.002562 -0.000133 0.000001 -0.000137 -0.005660 8 H -0.002562 0.583372 -0.009859 -0.000133 -0.000009 0.000506 9 H -0.000133 -0.009859 0.583372 -0.002562 0.000506 -0.000009 10 H 0.000001 -0.000133 -0.002562 0.606814 -0.005660 -0.000137 11 H -0.000137 -0.000009 0.000506 -0.005660 0.592198 -0.006756 12 H -0.005660 0.000506 -0.000009 -0.000137 -0.006756 0.592198 13 H -0.001859 -0.036780 0.004278 -0.000157 0.000018 -0.000170 14 H -0.000157 0.004278 -0.036780 -0.001859 -0.000170 0.000018 15 C -0.000365 0.000002 0.000002 -0.000365 -0.000082 -0.000082 16 C -0.037270 0.003783 0.000220 0.005481 0.000063 0.002309 17 C 0.005481 0.000220 0.003783 -0.037270 0.002309 0.000063 18 H 0.000090 0.000001 0.000001 0.000090 0.000312 0.000312 19 H -0.003933 -0.000230 0.000020 -0.000193 0.000019 -0.000173 20 H -0.000193 0.000020 -0.000230 -0.003933 -0.000173 0.000019 21 H -0.000004 0.000000 0.000000 -0.000004 -0.000003 -0.000003 22 O -0.000065 0.000001 -0.000061 0.000431 0.000133 -0.000027 23 O 0.000431 -0.000061 0.000001 -0.000065 -0.000027 0.000133 13 14 15 16 17 18 1 C -0.036322 0.001132 0.000411 0.343237 -0.048105 0.002646 2 C 0.360617 -0.032472 -0.000047 -0.033788 -0.016253 -0.000086 3 C -0.032472 0.360617 -0.000047 -0.016253 -0.033788 -0.000086 4 C 0.001132 -0.036322 0.000411 -0.048105 0.343237 0.002646 5 C 0.000968 0.005205 0.001176 -0.028431 -0.026691 0.001422 6 C 0.005205 0.000968 0.001176 -0.026691 -0.028431 0.001422 7 H -0.001859 -0.000157 -0.000365 -0.037270 0.005481 0.000090 8 H -0.036780 0.004278 0.000002 0.003783 0.000220 0.000001 9 H 0.004278 -0.036780 0.000002 0.000220 0.003783 0.000001 10 H -0.000157 -0.001859 -0.000365 0.005481 -0.037270 0.000090 11 H 0.000018 -0.000170 -0.000082 0.000063 0.002309 0.000312 12 H -0.000170 0.000018 -0.000082 0.002309 0.000063 0.000312 13 H 0.605971 -0.008681 -0.000008 -0.005205 0.001435 -0.000003 14 H -0.008681 0.605970 -0.000008 0.001435 -0.005205 -0.000003 15 C -0.000008 -0.000008 4.639498 -0.059580 -0.059580 0.358842 16 C -0.005205 0.001435 -0.059580 4.892596 0.331146 0.001241 17 C 0.001435 -0.005205 -0.059580 0.331146 4.892596 0.001241 18 H -0.000003 -0.000003 0.358842 0.001241 0.001241 0.673694 19 H 0.006535 -0.000441 0.006306 0.365727 -0.034816 -0.000527 20 H -0.000441 0.006535 0.006306 -0.034816 0.365727 -0.000527 21 H 0.000000 0.000000 0.364974 0.003248 0.003248 -0.069901 22 O 0.000001 0.000069 0.264807 -0.036354 0.246267 -0.049628 23 O 0.000069 0.000001 0.264807 0.246267 -0.036354 -0.049628 19 20 21 22 23 1 C -0.064680 0.002839 -0.000444 0.000024 -0.049857 2 C 0.000161 0.000491 0.000014 0.000215 0.002811 3 C 0.000491 0.000161 0.000014 0.002811 0.000215 4 C 0.002839 -0.064680 -0.000444 -0.049857 0.000024 5 C 0.000872 0.005961 0.000367 0.005344 -0.000937 6 C 0.005961 0.000872 0.000367 -0.000937 0.005344 7 H -0.003933 -0.000193 -0.000004 -0.000065 0.000431 8 H -0.000230 0.000020 0.000000 0.000001 -0.000061 9 H 0.000020 -0.000230 0.000000 -0.000061 0.000001 10 H -0.000193 -0.003933 -0.000004 0.000431 -0.000065 11 H 0.000019 -0.000173 -0.000003 0.000133 -0.000027 12 H -0.000173 0.000019 -0.000003 -0.000027 0.000133 13 H 0.006535 -0.000441 0.000000 0.000001 0.000069 14 H -0.000441 0.006535 0.000000 0.000069 0.000001 15 C 0.006306 0.006306 0.364974 0.264807 0.264807 16 C 0.365727 -0.034816 0.003248 -0.036354 0.246267 17 C -0.034816 0.365727 0.003248 0.246267 -0.036354 18 H -0.000527 -0.000527 -0.069901 -0.049628 -0.049628 19 H 0.627313 -0.005574 0.000261 0.002297 -0.041642 20 H -0.005574 0.627313 0.000261 -0.041642 0.002297 21 H 0.000261 0.000261 0.627446 -0.034087 -0.034087 22 O 0.002297 -0.041642 -0.034087 8.247657 -0.048658 23 O -0.041642 0.002297 -0.034087 -0.048658 8.247657 Mulliken charges: 1 1 C -0.147983 2 C -0.276466 3 C -0.276466 4 C -0.147983 5 C -0.113994 6 C -0.113994 7 H 0.131875 8 H 0.146886 9 H 0.146886 10 H 0.131875 11 H 0.131079 12 H 0.131079 13 H 0.135869 14 H 0.135869 15 C 0.211446 16 C 0.129740 17 C 0.129740 18 H 0.126429 19 H 0.133409 20 H 0.133409 21 H 0.138777 22 O -0.508741 23 O -0.508741 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016108 2 C 0.006289 3 C 0.006289 4 C -0.016108 5 C 0.017085 6 C 0.017085 15 C 0.476653 16 C 0.263150 17 C 0.263150 22 O -0.508741 23 O -0.508741 APT charges: 1 1 C 0.049115 2 C 0.091028 3 C 0.091028 4 C 0.049115 5 C -0.035092 6 C -0.035092 7 H -0.043167 8 H -0.040314 9 H -0.040314 10 H -0.043167 11 H 0.011825 12 H 0.011825 13 H -0.042339 14 H -0.042339 15 C 0.839654 16 C 0.434878 17 C 0.434878 18 H -0.093143 19 H -0.070864 20 H -0.070864 21 H -0.080079 22 O -0.688285 23 O -0.688285 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.005947 2 C 0.008375 3 C 0.008375 4 C 0.005947 5 C -0.023267 6 C -0.023267 15 C 0.666432 16 C 0.364014 17 C 0.364014 22 O -0.688285 23 O -0.688285 Electronic spatial extent (au): = 1343.1299 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6760 Y= 0.0000 Z= 0.0869 Tot= 1.6782 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8812 YY= -66.7227 ZZ= -62.1810 XY= 0.0000 XZ= 1.9464 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9529 YY= -1.7943 ZZ= 2.7473 XY= 0.0000 XZ= 1.9464 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3671 YYY= -0.0001 ZZZ= -1.2809 XYY= -6.8178 XXY= -0.0001 XXZ= 3.2843 XZZ= 5.0463 YZZ= 0.0001 YYZ= 1.6157 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7701 YYYY= -445.5928 ZZZZ= -349.6574 XXXY= -0.0001 XXXZ= 5.3657 YYYX= 0.0000 YYYZ= -0.0010 ZZZX= -2.3794 ZZZY= -0.0006 XXYY= -250.0611 XXZZ= -222.8217 YYZZ= -128.5662 XXYZ= -0.0005 YYXZ= -0.8524 ZZXY= 0.0000 N-N= 6.749045817095D+02 E-N=-2.515049673123D+03 KE= 4.960199812343D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.147998 29.025981 2 O -19.147994 29.025869 3 O -10.270332 15.888441 4 O -10.237730 15.886679 5 O -10.237544 15.894771 6 O -10.192323 15.894563 7 O -10.192296 15.885559 8 O -10.188889 15.882879 9 O -10.188709 15.889439 10 O -10.182190 15.875087 11 O -10.181339 15.888672 12 O -1.078989 2.271069 13 O -0.988616 2.734648 14 O -0.863268 1.364133 15 O -0.751962 1.611656 16 O -0.750892 1.498668 17 O -0.742104 1.487887 18 O -0.639406 1.697289 19 O -0.613850 1.655381 20 O -0.594244 1.496183 21 O -0.592828 1.385390 22 O -0.528681 1.004314 23 O -0.499171 1.573325 24 O -0.497083 1.188422 25 O -0.482783 1.455011 26 O -0.463441 1.149633 27 O -0.438172 1.470923 28 O -0.425427 1.185464 29 O -0.410126 1.247982 30 O -0.400071 1.349251 31 O -0.392427 1.552766 32 O -0.380532 1.272477 33 O -0.377136 1.418406 34 O -0.348731 1.567410 35 O -0.344946 1.573796 36 O -0.325559 2.237721 37 O -0.309050 1.459761 38 O -0.302342 1.579858 39 O -0.261911 1.611753 40 O -0.257655 2.138157 41 O -0.232193 1.733319 42 V 0.017482 1.384875 43 V 0.076168 0.907096 44 V 0.097365 1.289543 45 V 0.116763 0.925691 46 V 0.126808 1.647618 47 V 0.139414 1.037156 48 V 0.145285 1.227429 49 V 0.145503 1.325934 50 V 0.161936 1.279475 51 V 0.163586 1.436985 52 V 0.165183 1.462365 53 V 0.184123 1.231072 54 V 0.185453 1.244256 55 V 0.195123 1.330596 56 V 0.206794 1.718709 57 V 0.211622 1.643946 58 V 0.224696 1.678505 59 V 0.228391 1.345007 60 V 0.238389 2.263407 61 V 0.239821 1.342453 62 V 0.256862 1.672030 63 V 0.284374 1.908964 64 V 0.316882 2.133844 65 V 0.344948 1.940915 66 V 0.412292 2.091607 67 V 0.414575 2.299376 68 V 0.482676 1.591803 69 V 0.507002 2.120443 70 V 0.527150 1.955591 71 V 0.535600 1.883976 72 V 0.540820 2.627149 73 V 0.559943 2.118059 74 V 0.564669 2.335891 75 V 0.581439 1.864847 76 V 0.596352 2.428324 77 V 0.607651 2.275571 78 V 0.616774 2.488629 79 V 0.637115 2.072671 80 V 0.638983 2.727336 81 V 0.655242 2.555870 82 V 0.686237 2.595841 83 V 0.686541 2.258273 84 V 0.708320 2.306647 85 V 0.730288 2.110526 86 V 0.752580 2.250228 87 V 0.794200 2.417599 88 V 0.802966 2.483027 89 V 0.817733 2.356004 90 V 0.825676 2.815847 91 V 0.838847 2.570307 92 V 0.841873 2.706076 93 V 0.854250 2.521681 94 V 0.856011 2.397031 95 V 0.857287 2.699807 96 V 0.876621 2.743664 97 V 0.888614 2.396594 98 V 0.889518 2.818879 99 V 0.899351 2.612381 100 V 0.919011 2.545550 101 V 0.931546 2.697169 102 V 0.948381 2.792724 103 V 0.962361 2.762706 104 V 0.963994 2.503828 105 V 0.977211 2.597658 106 V 1.008660 2.595917 107 V 1.070051 2.655721 108 V 1.107284 2.603955 109 V 1.108395 2.749731 110 V 1.147185 2.600431 111 V 1.178591 2.470553 112 V 1.195567 2.770009 113 V 1.215969 2.252909 114 V 1.272024 2.385704 115 V 1.284763 2.421330 116 V 1.300882 2.671023 117 V 1.385234 2.960438 118 V 1.393055 2.854295 119 V 1.479719 2.625862 120 V 1.495948 2.645317 121 V 1.503255 2.698760 122 V 1.566450 2.836092 123 V 1.618788 2.806215 124 V 1.636134 2.820429 125 V 1.681361 2.894369 126 V 1.707069 3.007397 127 V 1.707828 2.953054 128 V 1.712524 3.023338 129 V 1.746568 3.099208 130 V 1.749904 3.004473 131 V 1.761730 3.038174 132 V 1.798918 3.075231 133 V 1.834562 3.160280 134 V 1.851517 3.052982 135 V 1.865296 3.147612 136 V 1.878024 3.566750 137 V 1.928292 3.416750 138 V 1.957461 3.268099 139 V 1.959314 3.422276 140 V 1.999351 3.446607 141 V 2.013135 3.953251 142 V 2.026592 3.614358 143 V 2.043106 3.411255 144 V 2.045693 3.627904 145 V 2.059907 3.704425 146 V 2.110506 3.472658 147 V 2.117974 3.452109 148 V 2.137227 3.626166 149 V 2.218623 3.816821 150 V 2.222319 3.630804 151 V 2.245380 3.723411 152 V 2.250910 3.949961 153 V 2.281980 3.635792 154 V 2.285141 3.655762 155 V 2.310638 3.675888 156 V 2.364155 3.797258 157 V 2.417414 3.755018 158 V 2.420621 3.906993 159 V 2.446778 3.920804 160 V 2.454260 3.866071 161 V 2.483734 3.935945 162 V 2.494368 3.967442 163 V 2.546848 4.033898 164 V 2.589893 4.107120 165 V 2.630396 4.335080 166 V 2.667258 4.166528 167 V 2.674601 4.225401 168 V 2.696781 4.184036 169 V 2.699911 4.172485 170 V 2.702962 4.205346 171 V 2.743190 4.380234 172 V 2.819788 4.336426 173 V 2.843532 4.520622 174 V 2.878582 4.677359 175 V 2.888332 4.567121 176 V 2.937214 4.677355 177 V 2.970355 4.504433 178 V 3.145889 5.105382 179 V 4.028694 10.807953 180 V 4.182271 10.211170 181 V 4.203934 10.679574 182 V 4.275304 10.184735 183 V 4.293757 10.399079 184 V 4.418402 10.691475 185 V 4.422059 10.511194 186 V 4.564727 10.565213 187 V 4.570093 10.684302 188 V 4.723809 11.154755 189 V 4.981159 11.892818 Total kinetic energy from orbitals= 4.960199812343D+02 Exact polarizability: 91.663 0.000 87.260 4.526 0.000 85.072 Approx polarizability: 121.204 0.000 141.878 5.897 0.000 125.786 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.3728 -0.0008 0.0005 0.0009 9.0229 9.5365 Low frequencies --- 81.9686 179.5498 221.6223 Diagonal vibrational polarizability: 11.8499079 3.6617311 7.4772091 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 -- 81.9685 179.5452 221.6219 Red. masses -- 4.7995 2.3090 1.8452 Frc consts -- 0.0190 0.0439 0.0534 IR Inten -- 0.0560 6.1782 0.0038 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 -0.07 0.03 0.00 -0.02 0.00 0.01 -0.04 2 6 0.00 -0.07 -0.11 -0.01 0.00 0.05 -0.08 0.00 0.13 3 6 0.00 -0.07 0.11 -0.01 0.00 0.05 0.08 0.00 -0.13 4 6 0.06 0.03 0.07 0.03 0.00 -0.02 0.00 0.01 0.04 5 6 0.06 0.12 0.03 0.07 0.00 -0.02 -0.03 0.07 0.02 6 6 -0.06 0.12 -0.03 0.07 0.00 -0.02 0.03 0.07 -0.02 7 1 -0.12 0.04 -0.13 0.03 0.00 -0.02 0.01 0.01 -0.08 8 1 -0.05 0.00 -0.25 0.02 0.00 0.09 0.01 -0.19 0.42 9 1 0.05 0.00 0.25 0.02 0.00 0.09 -0.01 -0.19 -0.42 10 1 0.12 0.04 0.13 0.03 0.00 -0.02 -0.01 0.01 0.08 11 1 0.10 0.17 0.07 0.10 0.00 -0.02 -0.04 0.09 0.04 12 1 -0.10 0.17 -0.07 0.10 0.00 -0.02 0.04 0.09 -0.04 13 1 0.10 -0.22 -0.17 -0.06 0.00 0.05 -0.38 0.17 0.22 14 1 -0.10 -0.22 0.17 -0.06 0.00 0.05 0.38 0.17 -0.22 15 6 0.00 -0.15 0.00 -0.19 0.00 0.21 0.00 -0.03 0.00 16 6 0.03 0.04 0.05 0.00 0.00 -0.05 -0.01 -0.04 -0.02 17 6 -0.03 0.04 -0.05 0.00 0.00 -0.05 0.01 -0.04 0.02 18 1 0.00 -0.40 0.00 -0.64 0.00 0.16 0.00 -0.07 0.00 19 1 0.18 0.10 0.05 0.00 0.02 -0.04 0.03 -0.06 -0.03 20 1 -0.18 0.10 -0.05 0.00 -0.02 -0.04 -0.03 -0.06 0.03 21 1 0.00 -0.06 0.00 -0.09 0.00 0.63 0.00 0.01 0.00 22 8 0.04 -0.03 -0.28 0.02 0.02 -0.07 0.03 -0.02 -0.05 23 8 -0.04 -0.03 0.28 0.02 -0.02 -0.07 -0.03 -0.02 0.05 4 5 6 A A A Frequencies -- 223.0663 340.7738 349.3902 Red. masses -- 4.2824 4.5556 2.5008 Frc consts -- 0.1255 0.3117 0.1799 IR Inten -- 5.8859 0.1458 1.0235 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.11 0.06 -0.05 -0.04 0.03 0.00 -0.07 2 6 -0.09 0.00 0.04 0.04 0.16 -0.04 -0.09 0.00 0.13 3 6 -0.09 0.00 0.04 -0.04 0.16 0.04 -0.09 0.00 0.13 4 6 -0.02 0.00 -0.11 -0.06 -0.05 0.04 0.03 0.00 -0.07 5 6 0.20 0.00 -0.12 -0.04 -0.06 0.03 -0.12 0.00 -0.07 6 6 0.20 0.00 -0.12 0.04 -0.06 -0.03 -0.12 0.00 -0.07 7 1 -0.02 0.00 -0.12 0.29 -0.06 -0.03 0.04 0.00 -0.08 8 1 -0.02 0.00 0.14 0.04 0.26 -0.12 0.05 0.00 0.35 9 1 -0.02 0.00 0.14 -0.04 0.26 0.12 0.05 0.00 0.35 10 1 -0.02 0.00 -0.12 -0.29 -0.06 0.03 0.04 0.00 -0.08 11 1 0.44 0.00 -0.14 -0.09 -0.03 0.05 -0.37 0.00 -0.05 12 1 0.44 0.00 -0.14 0.09 -0.03 -0.05 -0.37 0.00 -0.05 13 1 -0.21 0.00 0.05 0.16 0.12 -0.06 -0.34 0.00 0.14 14 1 -0.21 0.00 0.05 -0.16 0.12 0.06 -0.34 0.00 0.14 15 6 0.01 0.00 0.04 0.00 0.12 0.00 0.08 0.00 0.02 16 6 0.00 0.00 -0.06 -0.06 -0.18 -0.05 0.08 -0.01 -0.04 17 6 0.00 0.00 -0.06 0.06 -0.18 0.05 0.08 0.01 -0.04 18 1 0.25 0.00 0.06 0.00 0.03 0.00 0.07 0.00 0.02 19 1 0.14 0.01 -0.07 -0.05 -0.27 -0.09 0.12 0.00 -0.04 20 1 0.14 -0.01 -0.07 0.05 -0.27 0.09 0.12 0.00 -0.04 21 1 -0.04 0.00 -0.18 0.00 0.32 0.00 0.08 0.00 0.02 22 8 -0.10 -0.02 0.19 0.21 0.04 -0.10 0.07 0.00 0.01 23 8 -0.10 0.02 0.19 -0.21 0.04 0.10 0.07 0.00 0.01 7 8 9 A A A Frequencies -- 408.3495 482.7957 568.3688 Red. masses -- 4.3971 3.6532 4.1838 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3747 1.2699 1.0321 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.05 0.05 0.15 0.02 -0.01 -0.03 0.05 0.16 2 6 -0.09 0.12 -0.01 0.19 0.01 0.07 0.04 -0.08 0.04 3 6 0.09 0.12 0.01 0.19 -0.01 0.07 -0.04 -0.08 -0.04 4 6 0.13 0.05 -0.05 0.15 -0.02 -0.01 0.03 0.05 -0.16 5 6 0.26 0.03 -0.05 -0.03 0.00 0.00 -0.14 0.16 -0.14 6 6 -0.26 0.03 0.05 -0.03 0.00 0.00 0.14 0.16 0.14 7 1 -0.01 0.05 0.04 0.22 0.01 -0.01 -0.06 0.06 -0.05 8 1 -0.15 0.06 -0.06 0.18 -0.02 0.08 -0.10 -0.07 -0.19 9 1 0.15 0.06 0.06 0.18 0.02 0.08 0.10 -0.07 0.19 10 1 0.01 0.05 -0.04 0.22 -0.01 -0.01 0.06 0.06 0.05 11 1 0.52 0.00 -0.09 -0.49 0.00 0.03 -0.29 0.03 -0.22 12 1 -0.52 0.00 0.09 -0.49 0.00 0.03 0.29 0.03 0.22 13 1 -0.05 0.12 -0.02 0.14 -0.02 0.06 0.30 -0.09 0.03 14 1 0.05 0.12 0.02 0.14 0.02 0.06 -0.30 -0.09 -0.03 15 6 0.00 -0.04 0.00 -0.12 0.00 -0.04 0.00 0.00 0.00 16 6 -0.08 -0.07 0.05 -0.03 0.00 -0.10 -0.09 -0.04 0.08 17 6 0.08 -0.07 -0.05 -0.03 0.00 -0.10 0.09 -0.04 -0.08 18 1 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.01 0.00 19 1 -0.15 -0.04 0.06 -0.04 0.04 -0.09 -0.21 0.03 0.12 20 1 0.15 -0.04 -0.06 -0.04 -0.04 -0.09 0.21 0.03 -0.12 21 1 0.00 0.02 0.00 -0.14 0.00 -0.15 0.00 0.13 0.00 22 8 0.05 -0.10 0.06 -0.16 -0.01 0.05 0.10 -0.07 0.03 23 8 -0.05 -0.10 -0.06 -0.16 0.01 0.05 -0.10 -0.07 -0.03 10 11 12 A A A Frequencies -- 641.3672 652.8369 734.0045 Red. masses -- 5.7701 4.1351 1.7521 Frc consts -- 1.3984 1.0383 0.5562 IR Inten -- 1.0202 0.0467 38.7840 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.30 0.00 0.15 -0.07 0.03 -0.01 -0.03 -0.01 2 6 0.12 0.04 0.07 0.17 -0.08 0.08 0.07 -0.01 0.03 3 6 0.12 -0.04 0.07 -0.17 -0.08 -0.08 0.07 0.01 0.03 4 6 -0.02 -0.30 0.00 -0.15 -0.07 -0.03 -0.01 0.03 -0.01 5 6 -0.04 -0.01 -0.23 0.16 0.10 -0.07 -0.13 0.00 0.03 6 6 -0.04 0.01 -0.23 -0.16 0.10 0.07 -0.13 0.00 0.03 7 1 -0.06 0.30 0.04 0.13 -0.06 -0.16 -0.01 -0.03 -0.01 8 1 0.09 -0.09 0.11 0.28 0.01 0.19 0.09 -0.06 0.11 9 1 0.09 0.09 0.11 -0.28 0.01 -0.19 0.09 0.06 0.11 10 1 -0.06 -0.30 0.04 -0.13 -0.06 0.16 -0.01 0.03 -0.01 11 1 0.23 0.22 -0.10 0.38 0.09 -0.10 0.66 -0.03 -0.05 12 1 0.23 -0.22 -0.10 -0.38 0.09 0.10 0.66 0.03 -0.05 13 1 -0.04 -0.03 0.05 0.12 0.02 0.12 -0.03 0.01 0.05 14 1 -0.04 0.03 0.05 -0.12 0.02 -0.12 -0.03 -0.01 0.05 15 6 0.00 0.00 -0.01 0.00 0.08 0.00 -0.03 0.00 -0.03 16 6 -0.08 0.05 0.19 0.06 -0.09 0.06 0.04 0.01 -0.05 17 6 -0.08 -0.05 0.19 -0.06 -0.09 -0.06 0.04 -0.01 -0.05 18 1 -0.02 0.00 -0.01 0.00 0.04 0.00 -0.06 0.00 -0.03 19 1 -0.07 -0.17 0.10 0.00 -0.05 0.08 0.02 0.05 -0.03 20 1 -0.07 0.17 0.10 0.00 -0.05 -0.08 0.02 -0.05 -0.03 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 22 8 0.01 0.01 -0.03 -0.04 0.07 -0.03 0.00 -0.06 0.01 23 8 0.01 -0.01 -0.03 0.04 0.07 0.03 0.00 0.06 0.01 13 14 15 A A A Frequencies -- 744.4193 791.7268 812.5397 Red. masses -- 7.1334 2.1546 4.8456 Frc consts -- 2.3291 0.7957 1.8849 IR Inten -- 3.8412 4.4235 6.3595 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 -0.02 -0.05 0.10 0.05 0.06 0.04 -0.03 2 6 0.06 0.00 0.02 -0.02 0.02 0.07 0.17 -0.05 0.05 3 6 0.06 0.00 0.02 -0.02 -0.02 0.07 -0.17 -0.05 -0.05 4 6 0.02 0.05 -0.02 -0.05 -0.10 0.05 -0.06 0.04 0.03 5 6 -0.08 0.00 -0.01 -0.02 0.00 0.01 0.05 -0.04 0.08 6 6 -0.08 0.00 -0.01 -0.02 0.00 0.01 -0.05 -0.04 -0.08 7 1 0.13 -0.05 -0.08 -0.09 0.10 0.11 -0.20 0.05 0.10 8 1 0.08 -0.02 0.07 -0.19 0.20 -0.32 0.29 0.04 0.18 9 1 0.08 0.02 0.07 -0.19 -0.20 -0.32 -0.29 0.04 -0.18 10 1 0.13 0.05 -0.08 -0.09 -0.10 0.11 0.20 0.05 -0.10 11 1 0.36 -0.03 -0.06 0.02 0.07 0.05 0.18 0.04 0.13 12 1 0.36 0.03 -0.06 0.02 -0.07 0.05 -0.18 0.04 -0.13 13 1 0.01 0.01 0.03 0.31 -0.24 -0.05 0.06 0.03 0.09 14 1 0.01 -0.01 0.03 0.31 0.24 -0.05 -0.06 0.03 -0.09 15 6 0.15 0.00 0.13 0.04 0.00 0.03 0.00 -0.03 0.00 16 6 -0.08 -0.14 -0.03 0.02 0.08 -0.15 -0.03 0.20 -0.09 17 6 -0.08 0.14 -0.03 0.02 -0.08 -0.15 0.03 0.20 0.09 18 1 0.41 0.00 0.18 0.09 0.00 0.04 0.00 0.03 0.00 19 1 0.00 -0.01 0.02 0.11 0.23 -0.09 -0.06 0.23 -0.09 20 1 0.00 0.01 0.02 0.11 -0.23 -0.09 0.06 0.23 0.09 21 1 0.12 0.00 -0.04 0.04 0.00 0.00 0.00 0.30 0.00 22 8 -0.05 0.40 -0.03 0.02 0.03 0.02 0.18 -0.14 0.04 23 8 -0.05 -0.40 -0.03 0.02 -0.03 0.02 -0.18 -0.14 -0.04 16 17 18 A A A Frequencies -- 834.6816 859.3607 865.8355 Red. masses -- 2.1962 2.7224 2.1308 Frc consts -- 0.9015 1.1846 0.9412 IR Inten -- 0.1428 4.1384 9.2155 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.12 -0.02 -0.06 -0.15 -0.01 0.11 0.03 0.00 2 6 0.02 -0.09 0.11 0.03 0.05 0.01 -0.10 0.13 0.00 3 6 0.02 0.09 0.11 -0.03 0.05 -0.01 -0.10 -0.13 0.00 4 6 -0.03 0.12 -0.02 0.06 -0.15 0.01 0.11 -0.03 0.00 5 6 0.00 0.01 -0.10 -0.02 0.04 0.13 -0.04 0.00 0.00 6 6 0.00 -0.01 -0.10 0.02 0.04 -0.13 -0.04 0.00 0.00 7 1 -0.08 -0.12 -0.11 -0.06 -0.15 0.00 0.45 0.03 -0.01 8 1 -0.04 0.24 -0.23 0.09 0.12 0.06 -0.11 0.34 -0.17 9 1 -0.04 -0.24 -0.23 -0.09 0.12 -0.06 -0.11 -0.34 -0.17 10 1 -0.08 0.12 -0.11 0.06 -0.15 0.00 0.45 -0.03 -0.01 11 1 -0.04 -0.02 -0.12 -0.12 0.30 0.32 0.19 0.03 0.01 12 1 -0.04 0.02 -0.12 0.12 0.30 -0.32 0.19 -0.03 0.01 13 1 0.37 -0.35 -0.02 0.08 0.14 0.05 0.08 -0.06 -0.09 14 1 0.37 0.35 -0.02 -0.08 0.14 -0.05 0.08 0.06 -0.09 15 6 0.00 0.00 -0.01 0.00 0.02 0.00 -0.02 0.00 -0.02 16 6 0.00 -0.06 0.07 -0.06 0.01 0.16 0.02 -0.08 0.03 17 6 0.00 0.06 0.07 0.06 0.01 -0.16 0.02 0.08 0.03 18 1 -0.05 0.00 -0.01 0.00 -0.01 0.00 -0.06 0.00 -0.02 19 1 -0.05 -0.13 0.05 -0.15 0.23 0.25 -0.03 -0.17 0.00 20 1 -0.05 0.13 0.05 0.15 0.23 -0.25 -0.03 0.17 0.00 21 1 0.00 0.00 0.02 0.00 0.03 0.00 -0.02 0.00 0.00 22 8 0.00 -0.03 -0.01 -0.02 -0.01 0.02 -0.02 -0.02 0.00 23 8 0.00 0.03 -0.01 0.02 -0.01 -0.02 -0.02 0.02 0.00 19 20 21 A A A Frequencies -- 916.2446 959.7172 971.4264 Red. masses -- 2.3678 2.3707 1.3478 Frc consts -- 1.1712 1.2865 0.7494 IR Inten -- 12.2012 0.0118 0.7716 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.06 -0.03 -0.02 0.11 -0.13 0.02 0.00 0.01 2 6 -0.04 -0.02 -0.12 0.01 -0.07 0.02 -0.02 0.00 0.00 3 6 0.04 -0.02 0.12 0.01 0.07 0.02 0.02 0.00 0.00 4 6 -0.10 0.06 0.03 -0.02 -0.11 -0.13 -0.02 0.00 -0.01 5 6 0.01 -0.02 -0.01 0.01 -0.04 0.15 -0.11 0.00 0.03 6 6 -0.01 -0.02 0.01 0.01 0.04 0.15 0.11 0.00 -0.03 7 1 0.26 0.06 -0.03 -0.10 0.12 -0.41 0.06 0.00 0.04 8 1 0.09 -0.10 0.15 0.00 0.01 -0.06 -0.06 -0.02 -0.05 9 1 -0.09 -0.10 -0.15 0.00 -0.01 -0.06 0.06 -0.02 0.05 10 1 -0.26 0.06 0.03 -0.10 -0.12 -0.41 -0.06 0.00 -0.04 11 1 -0.08 -0.08 -0.05 0.00 -0.04 0.17 0.69 0.04 0.00 12 1 0.08 -0.08 0.05 0.00 0.04 0.17 -0.69 0.04 0.00 13 1 -0.42 -0.12 -0.13 -0.06 -0.30 -0.07 0.03 -0.02 -0.01 14 1 0.42 -0.12 0.13 -0.06 0.30 -0.07 -0.03 -0.02 0.01 15 6 0.00 0.12 0.00 -0.01 0.00 -0.01 0.00 0.02 0.00 16 6 0.00 0.00 0.13 0.02 -0.05 0.02 0.00 0.00 0.01 17 6 0.00 0.00 -0.13 0.02 0.05 0.02 0.00 0.00 -0.01 18 1 0.00 0.06 0.00 -0.04 0.00 -0.02 0.00 0.00 0.00 19 1 0.00 0.17 0.20 0.11 -0.30 -0.10 0.00 0.02 0.02 20 1 0.00 0.17 -0.20 0.11 0.30 -0.10 0.00 0.02 -0.02 21 1 0.00 0.25 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 22 8 0.02 -0.06 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 23 8 -0.02 -0.06 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 22 23 24 A A A Frequencies -- 997.6378 999.5677 1003.2218 Red. masses -- 3.1247 4.9563 2.1907 Frc consts -- 1.8324 2.9176 1.2991 IR Inten -- 51.8158 10.0774 3.8853 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 0.02 -0.07 0.01 -0.02 0.09 0.08 0.08 2 6 0.00 -0.01 0.08 0.07 0.07 0.02 -0.04 -0.05 0.05 3 6 0.00 -0.01 -0.08 0.07 -0.07 0.02 0.04 -0.05 -0.05 4 6 0.05 0.05 -0.02 -0.07 -0.01 -0.02 -0.09 0.08 -0.08 5 6 0.02 -0.02 0.06 0.01 -0.01 0.02 0.06 -0.01 0.13 6 6 -0.02 -0.02 -0.06 0.01 0.01 0.02 -0.06 -0.01 -0.13 7 1 -0.17 0.05 0.12 0.17 0.00 -0.14 0.33 0.07 0.27 8 1 -0.14 -0.01 -0.14 -0.01 -0.11 0.01 -0.22 -0.14 -0.17 9 1 0.14 -0.01 0.14 -0.01 0.11 0.01 0.22 -0.14 0.17 10 1 0.17 0.05 -0.12 0.17 0.00 -0.14 -0.33 0.07 -0.27 11 1 -0.08 0.05 0.11 -0.07 -0.04 0.00 -0.10 0.17 0.26 12 1 0.08 0.05 -0.11 -0.07 0.04 0.00 0.10 0.17 -0.26 13 1 0.25 0.02 0.08 0.07 0.16 0.05 0.12 -0.14 0.01 14 1 -0.25 0.02 -0.08 0.07 -0.16 0.05 -0.12 -0.14 -0.01 15 6 0.00 0.29 0.00 0.26 0.00 0.20 0.00 -0.07 0.00 16 6 0.11 -0.05 0.00 -0.22 -0.13 -0.11 -0.02 -0.02 0.01 17 6 -0.11 -0.05 0.00 -0.22 0.13 -0.11 0.02 -0.02 -0.01 18 1 0.00 0.16 0.00 0.18 0.00 0.19 0.00 -0.03 0.00 19 1 0.39 -0.01 0.00 -0.27 -0.19 -0.13 -0.13 -0.05 0.01 20 1 -0.39 -0.01 0.00 -0.27 0.19 -0.13 0.13 -0.05 -0.01 21 1 0.00 0.37 0.00 0.28 0.00 0.25 0.00 -0.12 0.00 22 8 -0.05 -0.11 -0.04 0.05 -0.15 0.00 0.02 0.04 0.01 23 8 0.05 -0.11 0.04 0.05 0.15 0.00 -0.02 0.04 -0.01 25 26 27 A A A Frequencies -- 1035.0127 1050.6948 1055.9107 Red. masses -- 3.8636 2.7541 2.4283 Frc consts -- 2.4386 1.7913 1.5952 IR Inten -- 0.6982 6.8685 9.2989 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.21 -0.05 0.16 0.00 -0.02 -0.03 -0.04 -0.12 2 6 0.14 -0.03 0.01 -0.06 -0.14 -0.04 0.04 0.15 0.03 3 6 -0.14 -0.03 -0.01 -0.06 0.14 -0.04 0.04 -0.15 0.03 4 6 0.10 0.21 0.05 0.16 0.00 -0.02 -0.03 0.04 -0.12 5 6 -0.03 -0.09 0.08 -0.03 0.00 0.01 0.01 -0.01 0.05 6 6 0.03 -0.09 -0.08 -0.03 0.00 0.01 0.01 0.01 0.05 7 1 -0.26 0.22 -0.16 0.14 0.00 -0.06 -0.15 -0.04 -0.12 8 1 0.25 0.01 0.15 0.05 0.06 -0.01 0.21 0.45 0.08 9 1 -0.25 0.01 -0.15 0.05 -0.06 -0.01 0.21 -0.45 0.08 10 1 0.26 0.22 0.16 0.14 0.00 -0.06 -0.15 0.04 -0.12 11 1 0.04 -0.18 0.01 0.14 -0.02 -0.02 -0.04 -0.26 -0.10 12 1 -0.04 -0.18 -0.01 0.14 0.02 -0.02 -0.04 0.26 -0.10 13 1 -0.05 0.02 0.04 -0.17 -0.37 -0.12 0.05 0.04 -0.02 14 1 0.05 0.02 -0.04 -0.17 0.37 -0.12 0.05 -0.04 -0.02 15 6 0.00 -0.02 0.00 0.05 0.00 0.05 -0.01 0.00 0.00 16 6 -0.10 -0.11 0.10 -0.13 0.10 0.02 -0.06 0.11 0.05 17 6 0.10 -0.11 -0.10 -0.13 -0.10 0.02 -0.06 -0.11 0.05 18 1 0.00 -0.08 0.00 0.13 0.00 0.07 0.05 0.00 0.01 19 1 -0.11 -0.27 0.04 -0.20 0.35 0.13 0.01 0.22 0.09 20 1 0.11 -0.27 -0.04 -0.20 -0.35 0.13 0.01 -0.22 0.09 21 1 0.00 -0.20 0.00 0.04 0.00 0.00 -0.02 0.00 -0.05 22 8 -0.04 0.04 -0.01 0.02 -0.02 0.00 0.02 0.02 0.00 23 8 0.04 0.04 0.01 0.02 0.02 0.00 0.02 -0.02 0.00 28 29 30 A A A Frequencies -- 1108.5526 1114.8162 1140.4770 Red. masses -- 6.9921 1.7379 2.7943 Frc consts -- 5.0626 1.2726 2.1414 IR Inten -- 18.1047 0.1951 165.9189 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 -0.01 0.03 0.01 -0.11 0.03 0.00 0.00 2 6 -0.01 0.02 0.00 -0.05 0.00 0.11 -0.01 0.00 -0.01 3 6 0.01 0.02 0.00 0.05 0.00 -0.11 -0.01 0.00 -0.01 4 6 0.06 0.02 0.01 -0.03 0.01 0.11 0.03 0.00 0.00 5 6 -0.03 0.00 0.03 0.01 -0.03 -0.01 -0.01 0.00 0.00 6 6 0.03 0.00 -0.03 -0.01 -0.03 0.01 -0.01 0.00 0.00 7 1 -0.25 0.02 0.03 0.17 0.02 -0.44 -0.23 0.00 0.19 8 1 -0.05 -0.04 -0.01 -0.17 0.13 -0.18 0.07 0.14 0.03 9 1 0.05 -0.04 0.01 0.17 0.13 0.18 0.07 -0.14 0.03 10 1 0.25 0.02 -0.03 -0.17 0.02 0.44 -0.23 0.00 0.19 11 1 0.02 -0.07 -0.02 -0.01 -0.18 -0.11 0.02 -0.03 -0.02 12 1 -0.02 -0.07 0.02 0.01 -0.18 0.11 0.02 0.03 -0.02 13 1 0.01 0.05 0.01 0.26 -0.10 0.05 -0.03 -0.02 -0.02 14 1 -0.01 0.05 -0.01 -0.26 -0.10 -0.05 -0.03 0.02 -0.02 15 6 0.00 -0.22 0.00 0.00 -0.02 0.00 0.08 0.00 0.24 16 6 0.37 -0.03 0.19 -0.02 0.03 0.05 0.10 0.05 0.03 17 6 -0.37 -0.03 -0.19 0.02 0.03 -0.05 0.10 -0.05 0.03 18 1 0.00 0.30 0.00 0.00 -0.05 0.00 0.56 0.00 0.27 19 1 0.23 -0.23 0.11 -0.01 0.16 0.09 0.00 -0.22 -0.08 20 1 -0.23 -0.23 -0.11 0.01 0.16 -0.09 0.00 0.22 -0.08 21 1 0.00 0.12 0.00 0.00 0.07 0.00 -0.09 0.00 -0.34 22 8 0.18 0.08 0.11 0.00 0.00 0.02 -0.11 -0.05 -0.11 23 8 -0.18 0.08 -0.11 0.00 0.00 -0.02 -0.11 0.05 -0.11 31 32 33 A A A Frequencies -- 1152.8551 1175.9334 1195.8414 Red. masses -- 1.0373 1.3445 1.7367 Frc consts -- 0.8123 1.0954 1.4632 IR Inten -- 1.5604 14.4968 112.5666 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.04 0.00 0.01 -0.05 0.00 -0.01 2 6 -0.01 0.01 0.00 -0.01 0.00 -0.02 0.01 0.01 0.02 3 6 -0.01 -0.01 0.00 -0.01 0.00 -0.02 0.01 -0.01 0.02 4 6 0.00 0.02 0.00 0.04 0.00 0.01 -0.05 0.00 -0.01 5 6 0.00 0.02 -0.01 0.00 0.01 0.00 0.01 -0.02 0.00 6 6 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.01 0.02 0.00 7 1 -0.07 -0.01 -0.30 -0.29 0.00 0.16 0.30 0.01 -0.17 8 1 0.06 0.09 0.03 0.16 0.23 0.08 -0.13 -0.19 -0.06 9 1 0.06 -0.09 0.03 0.16 -0.23 0.08 -0.13 0.19 -0.06 10 1 -0.07 0.01 -0.30 -0.29 0.00 0.16 0.30 -0.01 -0.17 11 1 0.02 0.49 0.31 0.02 0.10 0.05 -0.03 -0.10 -0.05 12 1 0.02 -0.49 0.31 0.02 -0.10 0.05 -0.03 0.10 -0.05 13 1 0.07 0.13 0.04 -0.04 -0.03 -0.03 -0.03 -0.05 -0.01 14 1 0.07 -0.13 0.04 -0.04 0.03 -0.03 -0.03 0.05 -0.01 15 6 0.00 0.00 0.02 0.12 0.00 -0.06 0.13 0.00 0.00 16 6 0.01 0.00 0.00 0.00 0.01 -0.01 0.08 0.02 0.04 17 6 0.01 0.00 0.00 0.00 -0.01 -0.01 0.08 -0.02 0.04 18 1 0.05 0.00 0.02 -0.41 0.00 -0.12 -0.27 0.00 -0.06 19 1 -0.05 0.15 0.07 -0.02 -0.18 -0.09 -0.03 0.36 0.18 20 1 -0.05 -0.15 0.07 -0.02 0.18 -0.09 -0.03 -0.36 0.18 21 1 -0.02 0.00 -0.04 0.27 0.00 0.45 0.22 0.00 0.32 22 8 -0.01 -0.01 -0.01 -0.05 0.01 0.02 -0.09 -0.01 -0.03 23 8 -0.01 0.01 -0.01 -0.05 -0.01 0.02 -0.09 0.01 -0.03 34 35 36 A A A Frequencies -- 1212.2138 1222.9830 1262.3964 Red. masses -- 1.2451 1.0643 1.2669 Frc consts -- 1.0780 0.9379 1.1895 IR Inten -- 2.6927 0.1577 0.1127 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.02 0.00 0.00 0.00 0.07 0.00 -0.01 2 6 -0.05 -0.03 0.01 0.00 0.00 0.00 -0.06 0.01 0.04 3 6 -0.05 0.03 0.01 0.00 0.00 0.00 0.06 0.01 -0.04 4 6 0.07 -0.02 0.02 0.00 0.00 0.00 -0.07 0.00 0.01 5 6 -0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 6 6 -0.02 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 7 1 -0.21 0.04 -0.30 0.01 0.00 -0.04 -0.42 0.00 0.14 8 1 -0.10 -0.06 -0.05 0.00 0.01 0.00 0.09 0.38 0.01 9 1 -0.10 0.06 -0.05 0.00 0.01 0.00 -0.09 0.38 -0.01 10 1 -0.21 -0.04 -0.30 -0.01 0.00 0.04 0.42 0.00 -0.14 11 1 0.04 -0.22 -0.13 0.00 -0.01 0.00 0.00 0.03 0.01 12 1 0.04 0.22 -0.13 0.00 -0.01 0.00 0.00 0.03 -0.01 13 1 0.30 0.40 0.15 0.00 -0.01 0.00 -0.06 -0.30 -0.08 14 1 0.30 -0.40 0.15 0.00 -0.01 0.00 0.06 -0.30 0.08 15 6 0.02 0.00 0.00 0.00 0.03 0.00 0.00 0.01 0.00 16 6 -0.01 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 17 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 -0.03 18 1 -0.03 0.00 -0.01 0.00 0.68 0.00 0.00 0.01 0.00 19 1 -0.02 -0.02 -0.01 -0.01 0.09 0.03 -0.10 -0.17 -0.03 20 1 -0.02 0.02 -0.01 0.01 0.09 -0.03 0.10 -0.17 0.03 21 1 0.03 0.00 0.04 0.00 -0.71 0.00 0.00 -0.02 0.00 22 8 -0.01 0.00 0.00 0.02 -0.02 -0.03 0.00 0.00 -0.01 23 8 -0.01 0.00 0.00 -0.02 -0.02 0.03 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1271.8958 1284.1462 1326.5939 Red. masses -- 1.6800 1.3373 1.3868 Frc consts -- 1.6012 1.2993 1.4380 IR Inten -- 1.6249 0.8288 0.3983 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.10 0.09 0.01 0.02 0.00 0.01 0.04 2 6 -0.01 0.01 0.04 -0.04 -0.01 -0.06 0.01 0.03 0.01 3 6 -0.01 -0.01 0.04 0.04 -0.01 0.06 -0.01 0.03 -0.01 4 6 0.03 0.05 -0.10 -0.09 0.01 -0.02 0.00 0.01 -0.04 5 6 -0.01 0.04 0.02 0.01 -0.01 0.02 0.00 0.00 0.02 6 6 -0.01 -0.04 0.02 -0.01 -0.01 -0.02 0.00 0.00 -0.02 7 1 0.14 -0.06 0.22 -0.39 0.02 -0.26 -0.20 0.02 -0.13 8 1 -0.27 -0.32 -0.14 -0.11 -0.19 -0.02 -0.01 0.01 -0.01 9 1 -0.27 0.32 -0.14 0.11 -0.19 0.02 0.01 0.01 0.01 10 1 0.14 0.06 0.22 0.39 0.02 0.26 0.20 0.02 0.13 11 1 0.04 0.20 0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 12 1 0.04 -0.20 0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 13 1 0.15 0.10 0.06 0.17 0.41 0.09 -0.13 -0.18 -0.06 14 1 0.15 -0.10 0.06 -0.17 0.41 -0.09 0.13 -0.18 0.06 15 6 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 16 6 -0.04 0.10 0.03 -0.01 0.00 0.00 0.03 -0.08 -0.07 17 6 -0.04 -0.10 0.03 0.01 0.00 0.00 -0.03 -0.08 0.07 18 1 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 -0.20 0.00 19 1 0.19 -0.24 -0.13 -0.11 -0.03 0.00 -0.01 0.56 0.20 20 1 0.19 0.24 -0.13 0.11 -0.03 0.00 0.01 0.56 -0.20 21 1 0.05 0.00 0.07 0.00 0.00 0.00 0.00 -0.04 0.00 22 8 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 23 8 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 0.02 -0.01 40 41 42 A A A Frequencies -- 1344.2134 1357.8592 1359.2053 Red. masses -- 1.3240 1.2299 1.4599 Frc consts -- 1.4095 1.3360 1.5890 IR Inten -- 0.2711 2.5591 0.3588 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 -0.03 0.02 0.00 0.04 -0.01 -0.10 2 6 0.06 0.07 0.03 -0.02 -0.07 -0.01 0.04 0.04 0.02 3 6 -0.06 0.07 -0.03 -0.02 0.07 -0.01 -0.04 0.04 -0.02 4 6 -0.01 -0.01 -0.02 -0.03 -0.02 0.00 -0.04 -0.01 0.10 5 6 0.00 -0.04 -0.04 0.00 0.00 0.01 0.00 0.03 -0.02 6 6 0.00 -0.04 0.04 0.00 0.00 0.01 0.00 0.03 0.02 7 1 -0.09 0.00 -0.26 0.22 0.01 0.13 -0.19 -0.03 0.42 8 1 -0.20 -0.31 -0.11 0.19 0.20 0.12 -0.20 -0.32 -0.11 9 1 0.20 -0.31 0.11 0.19 -0.20 0.12 0.20 -0.32 0.11 10 1 0.09 0.00 0.26 0.22 -0.01 0.13 0.19 -0.03 -0.42 11 1 0.01 0.26 0.17 0.00 0.00 0.01 0.00 -0.09 -0.10 12 1 -0.01 0.26 -0.17 0.00 0.00 0.01 0.00 -0.09 0.10 13 1 -0.20 -0.27 -0.09 0.15 0.16 0.07 0.01 0.00 0.00 14 1 0.20 -0.27 0.09 0.15 -0.16 0.07 -0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 6 0.01 0.03 0.01 -0.04 -0.03 0.01 -0.05 -0.02 0.03 17 6 -0.01 0.03 -0.01 -0.04 0.03 0.01 0.05 -0.02 -0.03 18 1 0.00 0.09 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 19 1 -0.10 -0.16 -0.06 0.52 0.11 0.03 0.24 0.09 0.05 20 1 0.10 -0.16 0.06 0.52 -0.11 0.03 -0.24 0.09 -0.05 21 1 0.00 0.06 0.00 0.02 0.00 0.02 0.00 -0.16 0.00 22 8 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 0.01 0.01 0.02 23 8 0.01 -0.01 0.01 -0.01 0.02 -0.02 -0.01 0.01 -0.02 43 44 45 A A A Frequencies -- 1369.0793 1377.1985 1416.7920 Red. masses -- 1.2695 1.4328 1.4800 Frc consts -- 1.4020 1.6011 1.7504 IR Inten -- 0.0054 2.1211 1.6874 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.02 -0.06 0.00 0.02 0.01 -0.04 0.11 2 6 -0.02 -0.02 -0.01 -0.01 -0.05 -0.01 0.02 0.05 -0.01 3 6 0.02 -0.02 0.01 -0.01 0.05 -0.01 0.02 -0.05 -0.01 4 6 -0.01 0.02 -0.02 -0.06 0.00 0.02 0.01 0.04 0.11 5 6 0.00 -0.04 -0.06 0.00 -0.01 0.00 0.00 -0.01 -0.02 6 6 0.00 -0.04 0.06 0.00 0.01 0.00 0.00 0.01 -0.02 7 1 0.01 0.02 -0.13 0.41 0.00 -0.13 0.01 -0.03 -0.41 8 1 0.07 0.11 0.05 0.17 0.18 0.09 -0.03 -0.07 0.01 9 1 -0.07 0.11 -0.05 0.17 -0.18 0.09 -0.03 0.07 0.01 10 1 -0.01 0.02 0.13 0.41 0.00 -0.13 0.01 0.03 -0.41 11 1 0.02 0.31 0.19 -0.01 -0.02 -0.01 0.00 -0.02 -0.04 12 1 -0.02 0.31 -0.19 -0.01 0.02 -0.01 0.00 0.02 -0.04 13 1 0.04 0.05 0.01 0.08 0.10 0.05 -0.16 -0.20 -0.09 14 1 -0.04 0.05 -0.01 0.08 -0.10 0.05 -0.16 0.20 -0.09 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 6 -0.05 0.00 0.02 0.03 0.10 -0.01 -0.04 0.06 0.00 17 6 0.05 0.00 -0.02 0.03 -0.10 -0.01 -0.04 -0.06 0.00 18 1 0.00 -0.17 0.00 0.00 0.00 0.00 0.02 0.00 0.00 19 1 0.53 0.02 -0.02 -0.31 -0.29 -0.16 0.42 -0.18 -0.13 20 1 -0.53 0.02 0.02 -0.31 0.29 -0.16 0.42 0.18 -0.13 21 1 0.00 -0.20 0.00 0.01 0.00 0.01 0.03 0.00 0.05 22 8 0.03 0.02 0.03 0.01 0.02 0.02 -0.01 0.00 -0.01 23 8 -0.03 0.02 -0.03 0.01 -0.02 0.02 -0.01 0.00 -0.01 46 47 48 A A A Frequencies -- 1429.8687 1457.1487 1517.7376 Red. masses -- 1.6314 1.2828 1.0785 Frc consts -- 1.9652 1.6048 1.4638 IR Inten -- 0.5509 10.9715 0.4947 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.09 0.01 0.00 0.01 -0.01 0.01 -0.01 2 6 0.01 0.03 0.00 0.00 0.00 0.00 -0.04 0.04 -0.02 3 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.04 0.04 0.02 4 6 -0.01 -0.04 -0.09 -0.01 0.00 -0.01 0.01 0.01 0.01 5 6 0.01 0.05 0.11 0.00 0.00 0.00 0.00 0.00 -0.01 6 6 -0.01 0.05 -0.11 0.00 0.00 0.00 0.00 0.00 0.01 7 1 0.00 -0.04 -0.23 -0.04 0.00 0.01 0.01 0.01 0.01 8 1 -0.01 -0.07 0.04 0.02 0.00 0.03 0.13 -0.24 0.41 9 1 0.01 -0.07 -0.04 -0.02 0.00 -0.03 -0.13 -0.24 -0.41 10 1 0.00 -0.04 0.23 0.04 0.00 -0.01 -0.01 0.01 -0.01 11 1 -0.01 -0.39 -0.18 0.00 -0.02 -0.01 0.00 0.03 0.01 12 1 0.01 -0.39 0.18 0.00 -0.02 0.01 0.00 0.03 -0.01 13 1 -0.08 -0.19 -0.07 0.01 -0.02 -0.01 0.42 -0.24 -0.13 14 1 0.08 -0.19 0.07 -0.01 -0.02 0.01 -0.42 -0.24 0.13 15 6 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 16 6 -0.04 0.04 0.01 -0.05 -0.02 -0.01 0.01 0.00 0.00 17 6 0.04 0.04 -0.01 0.05 -0.02 0.01 -0.01 0.00 0.00 18 1 0.00 -0.11 0.00 0.00 0.71 0.00 0.00 -0.02 0.00 19 1 0.35 -0.18 -0.10 0.21 0.08 0.01 -0.04 0.01 0.01 20 1 -0.35 -0.18 0.10 -0.21 0.08 -0.01 0.04 0.01 -0.01 21 1 0.00 -0.13 0.00 0.00 0.60 0.00 0.00 -0.01 0.00 22 8 0.01 0.00 0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 23 8 -0.01 0.00 -0.01 0.03 0.01 0.02 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1536.8245 1580.7955 1693.7959 Red. masses -- 1.0947 1.0964 5.6937 Frc consts -- 1.5234 1.6143 9.6242 IR Inten -- 3.5015 4.6103 1.2282 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 2 6 -0.04 0.04 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 3 6 -0.04 -0.04 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.45 0.05 6 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.45 0.05 7 1 -0.02 0.01 0.01 0.00 0.00 0.01 -0.02 0.07 -0.28 8 1 0.12 -0.24 0.41 0.00 0.00 0.00 0.03 0.00 0.06 9 1 0.12 0.24 0.41 0.00 0.00 0.00 0.03 0.00 0.06 10 1 -0.02 -0.01 0.01 0.00 0.00 0.01 -0.02 -0.07 -0.28 11 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 -0.12 -0.41 12 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.12 -0.41 13 1 0.42 -0.24 -0.14 0.01 0.00 0.00 0.07 0.00 -0.01 14 1 0.42 0.24 -0.14 0.01 0.00 0.00 0.07 0.00 -0.01 15 6 0.00 0.00 0.00 -0.07 0.00 -0.05 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 0.00 17 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.01 0.00 18 1 -0.01 0.00 0.00 0.70 0.00 0.05 -0.04 0.00 0.00 19 1 -0.03 0.01 0.00 -0.02 0.01 0.01 -0.05 0.02 0.01 20 1 -0.03 -0.01 0.00 -0.02 -0.01 0.01 -0.05 -0.02 0.01 21 1 0.00 0.00 -0.01 0.16 0.00 0.69 -0.01 0.00 -0.05 22 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3016.8967 3042.4949 3046.0692 Red. masses -- 1.0618 1.0766 1.0772 Frc consts -- 5.6940 5.8715 5.8889 IR Inten -- 105.8243 1.1225 32.8601 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 0.01 -0.02 0.03 -0.01 0.02 -0.03 3 6 0.00 0.00 0.00 -0.01 -0.02 -0.03 0.01 0.02 0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 8 1 0.00 0.00 0.00 -0.13 0.06 0.10 0.14 -0.06 -0.10 9 1 0.00 0.00 0.00 0.13 0.06 -0.10 -0.14 -0.06 0.10 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.02 0.17 -0.46 0.02 -0.15 0.42 14 1 0.00 0.00 0.00 0.02 0.17 0.46 -0.02 -0.15 -0.42 15 6 -0.02 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 0.02 -0.04 17 6 0.00 0.00 0.00 0.00 0.02 0.04 0.00 0.02 0.04 18 1 -0.12 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.03 0.04 -0.18 0.44 0.03 -0.19 0.47 20 1 0.00 0.01 0.03 -0.04 -0.18 -0.44 -0.03 -0.19 -0.47 21 1 0.33 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3055.9762 3061.8557 3075.5434 Red. masses -- 1.0735 1.0793 1.1052 Frc consts -- 5.9066 5.9614 6.1596 IR Inten -- 5.9012 102.6869 88.7288 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 -0.02 0.02 -0.03 0.01 -0.02 0.02 0.00 0.00 0.00 3 6 -0.02 -0.02 -0.03 0.01 0.02 0.02 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.02 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 8 1 0.17 -0.07 -0.12 -0.15 0.06 0.10 -0.02 0.01 0.01 9 1 0.17 0.07 -0.12 -0.15 -0.06 0.10 -0.02 -0.01 0.01 10 1 0.00 -0.02 0.00 0.00 0.14 0.00 0.00 0.05 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 -0.18 0.49 -0.01 0.12 -0.33 0.00 0.01 -0.02 14 1 0.02 0.18 0.49 -0.01 -0.12 -0.33 0.00 -0.01 -0.02 15 6 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.08 0.00 0.05 16 6 0.00 -0.01 0.03 0.00 -0.02 0.04 0.00 0.00 0.01 17 6 0.00 0.01 0.03 0.00 0.02 0.04 0.00 0.00 0.01 18 1 0.00 0.00 0.05 -0.01 0.00 0.10 0.02 0.00 -0.31 19 1 -0.03 0.16 -0.37 -0.04 0.21 -0.50 -0.01 0.05 -0.13 20 1 -0.03 -0.16 -0.37 -0.04 -0.21 -0.50 -0.01 -0.05 -0.13 21 1 -0.06 0.00 0.02 -0.16 0.00 0.04 0.89 0.00 -0.25 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3093.6891 3098.6398 3100.2330 Red. masses -- 1.0977 1.0874 1.0885 Frc consts -- 6.1901 6.1517 6.1639 IR Inten -- 3.3248 68.4481 10.5442 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 2 6 -0.04 0.01 0.04 0.02 -0.01 -0.02 0.00 0.00 0.01 3 6 0.04 0.01 -0.04 -0.02 -0.01 0.02 0.00 0.00 0.01 4 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.30 0.01 0.01 0.63 0.02 0.01 0.68 0.02 8 1 0.47 -0.21 -0.30 -0.24 0.10 0.15 0.03 -0.01 -0.02 9 1 -0.47 -0.21 0.30 0.24 0.10 -0.15 0.03 0.01 -0.02 10 1 0.00 0.30 -0.01 -0.01 0.63 -0.02 0.01 -0.68 0.02 11 1 0.00 -0.01 0.02 0.00 -0.03 0.04 0.00 0.03 -0.03 12 1 0.00 -0.01 -0.02 0.00 -0.03 -0.04 0.00 -0.03 -0.03 13 1 -0.02 0.08 -0.22 0.00 -0.02 0.05 -0.01 0.04 -0.12 14 1 0.02 0.08 0.22 0.00 -0.02 -0.05 -0.01 -0.04 -0.12 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 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 19 1 0.00 0.01 -0.03 0.00 0.02 -0.05 0.00 0.04 -0.10 20 1 0.00 0.01 0.03 0.00 0.02 0.05 0.00 -0.04 -0.10 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3113.4283 3185.4098 3207.5616 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2836 6.4911 6.6790 IR Inten -- 45.4529 7.6575 26.1212 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.04 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 0.04 -0.05 6 6 0.00 0.00 0.00 0.00 0.03 0.05 0.00 -0.04 -0.05 7 1 0.00 -0.09 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 8 1 0.51 -0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.51 0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 11 1 0.00 -0.01 0.01 0.04 -0.39 0.58 0.04 -0.40 0.58 12 1 0.00 0.01 0.01 -0.04 -0.39 -0.58 0.04 0.40 0.58 13 1 -0.02 0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 -0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 19 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.340581552.794031703.86882 X 0.99969 0.00000 0.02502 Y 0.00000 1.00000 -0.00002 Z -0.02502 0.00002 0.99969 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09794 0.05578 0.05083 Rotational constants (GHZ): 2.04078 1.16225 1.05920 Zero-point vibrational energy 525095.5 (Joules/Mol) 125.50083 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.93 258.33 318.86 320.94 490.30 (Kelvin) 502.69 587.52 694.63 817.75 922.78 939.29 1056.07 1071.05 1139.12 1169.06 1200.92 1236.43 1245.74 1318.27 1380.82 1397.66 1435.38 1438.15 1443.41 1489.15 1511.71 1519.22 1594.96 1603.97 1640.89 1658.70 1691.90 1720.55 1744.10 1759.60 1816.30 1829.97 1847.60 1908.67 1934.02 1953.65 1955.59 1969.80 1981.48 2038.45 2057.26 2096.51 2183.68 2211.14 2274.41 2436.99 4340.64 4377.47 4382.61 4396.86 4405.32 4425.02 4451.12 4458.25 4460.54 4479.52 4583.09 4614.96 Zero-point correction= 0.199998 (Hartree/Particle) Thermal correction to Energy= 0.208132 Thermal correction to Enthalpy= 0.209076 Thermal correction to Gibbs Free Energy= 0.167016 Sum of electronic and zero-point Energies= -500.385711 Sum of electronic and thermal Energies= -500.377577 Sum of electronic and thermal Enthalpies= -500.376633 Sum of electronic and thermal Free Energies= -500.418694 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.605 33.799 88.523 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.238 Vibrational 128.827 27.837 18.317 Vibration 1 0.600 1.961 3.843 Vibration 2 0.629 1.867 2.333 Vibration 3 0.648 1.808 1.946 Vibration 4 0.649 1.806 1.934 Vibration 5 0.720 1.594 1.209 Vibration 6 0.727 1.576 1.169 Vibration 7 0.773 1.452 0.932 Vibration 8 0.839 1.288 0.703 Vibration 9 0.924 1.100 0.507 Q Log10(Q) Ln(Q) Total Bot 0.150696D-76 -76.821898 -176.888957 Total V=0 0.148162D+16 15.170738 34.931915 Vib (Bot) 0.373329D-90 -90.427908 -208.217954 Vib (Bot) 1 0.251170D+01 0.399967 0.920959 Vib (Bot) 2 0.111884D+01 0.048768 0.112292 Vib (Bot) 3 0.891920D+00 -0.049674 -0.114379 Vib (Bot) 4 0.885602D+00 -0.052761 -0.121487 Vib (Bot) 5 0.544626D+00 -0.263902 -0.607657 Vib (Bot) 6 0.528270D+00 -0.277144 -0.638147 Vib (Bot) 7 0.433796D+00 -0.362714 -0.835181 Vib (Bot) 8 0.345581D+00 -0.461450 -1.062528 Vib (Bot) 9 0.271221D+00 -0.566677 -1.304823 Vib (V=0) 0.367052D+02 1.564727 3.602918 Vib (V=0) 1 0.306098D+01 0.485861 1.118736 Vib (V=0) 2 0.172548D+01 0.236910 0.545505 Vib (V=0) 3 0.152251D+01 0.182559 0.420358 Vib (V=0) 4 0.151700D+01 0.180986 0.416735 Vib (V=0) 5 0.123934D+01 0.093189 0.214575 Vib (V=0) 6 0.122737D+01 0.088976 0.204875 Vib (V=0) 7 0.116195D+01 0.065188 0.150100 Vib (V=0) 8 0.110780D+01 0.044463 0.102380 Vib (V=0) 9 0.106882D+01 0.028906 0.066559 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547559D+06 5.738431 13.213226 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001094 0.000000090 0.000000827 2 6 -0.000001557 0.000003216 0.000000867 3 6 -0.000001557 -0.000003213 0.000000871 4 6 -0.000001096 -0.000000087 0.000000837 5 6 -0.000000283 -0.000001327 0.000000261 6 6 -0.000000283 0.000001332 0.000000268 7 1 0.000000206 -0.000000974 0.000000322 8 1 0.000000469 0.000000620 0.000001184 9 1 0.000000468 -0.000000619 0.000001183 10 1 0.000000205 0.000000970 0.000000322 11 1 -0.000001003 -0.000000040 -0.000000835 12 1 -0.000001002 0.000000036 -0.000000834 13 1 0.000000862 0.000000022 0.000000621 14 1 0.000000864 -0.000000023 0.000000621 15 6 0.000002060 0.000000002 -0.000001399 16 6 0.000002412 0.000004449 -0.000003508 17 6 0.000002425 -0.000004452 -0.000003511 18 1 -0.000001907 -0.000000002 -0.000003565 19 1 0.000001725 -0.000000610 -0.000000302 20 1 0.000001719 0.000000611 -0.000000300 21 1 0.000000390 -0.000000001 -0.000001073 22 8 -0.000002015 -0.000000762 0.000003573 23 8 -0.000002009 0.000000761 0.000003571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004452 RMS 0.000001650 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003397 RMS 0.000000699 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00161 0.00354 0.00461 0.01043 0.01355 Eigenvalues --- 0.01947 0.02189 0.02607 0.02745 0.03355 Eigenvalues --- 0.03885 0.04075 0.04080 0.04212 0.04365 Eigenvalues --- 0.04564 0.04953 0.05620 0.06003 0.06334 Eigenvalues --- 0.06823 0.06828 0.07810 0.08035 0.08551 Eigenvalues --- 0.08625 0.08783 0.09606 0.09856 0.10489 Eigenvalues --- 0.10782 0.11098 0.11204 0.11524 0.12400 Eigenvalues --- 0.17098 0.17398 0.19647 0.20341 0.22137 Eigenvalues --- 0.22979 0.24099 0.24609 0.24665 0.27054 Eigenvalues --- 0.27549 0.29846 0.30182 0.31519 0.32394 Eigenvalues --- 0.32907 0.32978 0.33284 0.33620 0.33939 Eigenvalues --- 0.34010 0.34080 0.34313 0.35092 0.35990 Eigenvalues --- 0.36084 0.39998 0.53280 Angle between quadratic step and forces= 71.70 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002553 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94276 0.00000 0.00000 0.00000 0.00000 2.94276 R2 2.85556 0.00000 0.00000 0.00000 0.00000 2.85556 R3 2.06720 0.00000 0.00000 0.00000 0.00000 2.06721 R4 2.92769 0.00000 0.00000 0.00000 0.00000 2.92769 R5 2.94051 0.00000 0.00000 -0.00001 -0.00001 2.94050 R6 2.06758 0.00000 0.00000 0.00000 0.00000 2.06758 R7 2.07387 0.00000 0.00000 0.00000 0.00000 2.07387 R8 2.94276 0.00000 0.00000 0.00000 0.00000 2.94276 R9 2.06758 0.00000 0.00000 0.00000 0.00000 2.06758 R10 2.07387 0.00000 0.00000 0.00000 0.00000 2.07387 R11 2.85556 0.00000 0.00000 0.00000 0.00000 2.85556 R12 2.06720 0.00000 0.00000 0.00000 0.00000 2.06721 R13 2.92769 0.00000 0.00000 0.00000 0.00000 2.92769 R14 2.52982 0.00000 0.00000 0.00000 0.00000 2.52982 R15 2.05350 0.00000 0.00000 0.00000 0.00000 2.05350 R16 2.05350 0.00000 0.00000 0.00000 0.00000 2.05350 R17 2.07825 0.00000 0.00000 -0.00001 -0.00001 2.07824 R18 2.07262 0.00000 0.00000 0.00000 0.00000 2.07262 R19 2.67111 0.00000 0.00000 -0.00001 -0.00001 2.67110 R20 2.67111 0.00000 0.00000 -0.00001 -0.00001 2.67110 R21 2.93588 0.00000 0.00000 -0.00002 -0.00002 2.93587 R22 2.07312 0.00000 0.00000 0.00000 0.00000 2.07312 R23 2.69300 0.00000 0.00000 0.00001 0.00001 2.69301 R24 2.07312 0.00000 0.00000 0.00000 0.00000 2.07312 R25 2.69300 0.00000 0.00000 0.00001 0.00001 2.69301 A1 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A2 1.93858 0.00000 0.00000 0.00000 0.00000 1.93859 A3 1.85147 0.00000 0.00000 0.00000 0.00000 1.85147 A4 1.96487 0.00000 0.00000 0.00000 0.00000 1.96487 A5 1.89946 0.00000 0.00000 -0.00001 -0.00001 1.89946 A6 1.91609 0.00000 0.00000 0.00000 0.00000 1.91609 A7 1.90889 0.00000 0.00000 0.00000 0.00000 1.90889 A8 1.90633 0.00000 0.00000 0.00000 0.00000 1.90633 A9 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A10 1.93698 0.00000 0.00000 -0.00001 -0.00001 1.93698 A11 1.93459 0.00000 0.00000 0.00000 0.00000 1.93459 A12 1.86462 0.00000 0.00000 0.00000 0.00000 1.86462 A13 1.90889 0.00000 0.00000 0.00000 0.00000 1.90889 A14 1.93698 0.00000 0.00000 -0.00001 -0.00001 1.93698 A15 1.93459 0.00000 0.00000 0.00000 0.00000 1.93459 A16 1.90633 0.00000 0.00000 0.00000 0.00000 1.90633 A17 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A18 1.86462 0.00000 0.00000 0.00000 0.00000 1.86462 A19 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A20 1.93858 0.00000 0.00000 0.00000 0.00000 1.93859 A21 1.85147 0.00000 0.00000 0.00000 0.00000 1.85147 A22 1.96487 0.00000 0.00000 0.00000 0.00000 1.96487 A23 1.89946 0.00000 0.00000 -0.00001 -0.00001 1.89946 A24 1.91609 0.00000 0.00000 0.00000 0.00000 1.91609 A25 1.99734 0.00000 0.00000 0.00000 0.00000 1.99734 A26 2.12073 0.00000 0.00000 0.00000 0.00000 2.12072 A27 2.16512 0.00000 0.00000 0.00000 0.00000 2.16512 A28 1.99734 0.00000 0.00000 0.00000 0.00000 1.99734 A29 2.12073 0.00000 0.00000 0.00000 0.00000 2.12072 A30 2.16512 0.00000 0.00000 0.00000 0.00000 2.16512 A31 1.92098 0.00000 0.00000 -0.00001 -0.00001 1.92097 A32 1.92902 0.00000 0.00000 0.00000 0.00000 1.92901 A33 1.92902 0.00000 0.00000 0.00000 0.00000 1.92901 A34 1.89920 0.00000 0.00000 0.00000 0.00000 1.89920 A35 1.89920 0.00000 0.00000 0.00000 0.00000 1.89920 A36 1.88563 0.00000 0.00000 0.00001 0.00001 1.88564 A37 1.91153 0.00000 0.00000 0.00000 0.00000 1.91154 A38 1.90860 0.00000 0.00000 0.00000 0.00000 1.90859 A39 1.98524 0.00000 0.00000 -0.00003 -0.00003 1.98521 A40 1.95467 0.00000 0.00000 0.00001 0.00001 1.95468 A41 1.83127 0.00000 0.00000 0.00000 0.00000 1.83128 A42 1.87231 0.00000 0.00000 0.00001 0.00001 1.87232 A43 1.91153 0.00000 0.00000 0.00000 0.00000 1.91154 A44 1.90860 0.00000 0.00000 0.00000 0.00000 1.90859 A45 1.98524 0.00000 0.00000 -0.00003 -0.00003 1.98521 A46 1.95467 0.00000 0.00000 0.00001 0.00001 1.95468 A47 1.83127 0.00000 0.00000 0.00000 0.00000 1.83128 A48 1.87231 0.00000 0.00000 0.00001 0.00001 1.87232 A49 1.89822 0.00000 0.00000 0.00001 0.00001 1.89823 A50 1.89822 0.00000 0.00000 0.00001 0.00001 1.89823 D1 -0.95478 0.00000 0.00000 0.00000 0.00000 -0.95477 D2 1.16823 0.00000 0.00000 0.00000 0.00000 1.16822 D3 -3.07828 0.00000 0.00000 0.00000 0.00000 -3.07828 D4 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D5 -0.99744 0.00000 0.00000 -0.00001 -0.00001 -0.99744 D6 1.03925 0.00000 0.00000 -0.00001 -0.00001 1.03924 D7 1.08148 0.00000 0.00000 0.00000 0.00000 1.08148 D8 -3.07870 0.00000 0.00000 -0.00001 -0.00001 -3.07871 D9 -1.04202 0.00000 0.00000 -0.00001 -0.00001 -1.04202 D10 1.00799 0.00000 0.00000 0.00000 0.00000 1.00798 D11 -2.13447 0.00000 0.00000 -0.00001 -0.00001 -2.13448 D12 -3.12536 0.00000 0.00000 0.00000 0.00000 -3.12536 D13 0.01537 0.00000 0.00000 -0.00001 -0.00001 0.01536 D14 -0.99702 0.00000 0.00000 0.00000 0.00000 -0.99702 D15 2.14372 0.00000 0.00000 -0.00001 -0.00001 2.14371 D16 -1.08324 0.00000 0.00000 0.00000 0.00000 -1.08324 D17 1.06479 0.00000 0.00000 0.00002 0.00002 1.06481 D18 -3.12586 0.00000 0.00000 0.00001 0.00001 -3.12585 D19 0.94628 0.00000 0.00000 0.00000 0.00000 0.94628 D20 3.09432 0.00000 0.00000 0.00001 0.00001 3.09433 D21 -1.09634 0.00000 0.00000 0.00001 0.00001 -1.09633 D22 3.10397 0.00000 0.00000 0.00000 0.00000 3.10397 D23 -1.03118 0.00000 0.00000 0.00001 0.00001 -1.03116 D24 1.06136 0.00000 0.00000 0.00001 0.00001 1.06137 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.10441 0.00000 0.00000 0.00000 0.00000 2.10441 D27 -2.10970 0.00000 0.00000 -0.00001 -0.00001 -2.10971 D28 -2.10441 0.00000 0.00000 0.00000 0.00000 -2.10441 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.06907 0.00000 0.00000 -0.00001 -0.00001 2.06907 D31 2.10970 0.00000 0.00000 0.00001 0.00001 2.10971 D32 -2.06907 0.00000 0.00000 0.00001 0.00001 -2.06907 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 0.95478 0.00000 0.00000 0.00000 0.00000 0.95477 D35 3.12044 0.00000 0.00000 0.00000 0.00000 3.12044 D36 -1.08148 0.00000 0.00000 0.00000 0.00000 -1.08148 D37 -1.16823 0.00000 0.00000 0.00000 0.00000 -1.16822 D38 0.99744 0.00000 0.00000 0.00001 0.00001 0.99744 D39 3.07870 0.00000 0.00000 0.00001 0.00001 3.07871 D40 3.07828 0.00000 0.00000 0.00000 0.00000 3.07828 D41 -1.03925 0.00000 0.00000 0.00001 0.00001 -1.03924 D42 1.04201 0.00000 0.00000 0.00001 0.00001 1.04202 D43 -1.00799 0.00000 0.00000 0.00000 0.00000 -1.00798 D44 2.13447 0.00000 0.00000 0.00001 0.00001 2.13448 D45 3.12536 0.00000 0.00000 0.00000 0.00000 3.12536 D46 -0.01537 0.00000 0.00000 0.00001 0.00001 -0.01536 D47 0.99702 0.00000 0.00000 0.00000 0.00000 0.99702 D48 -2.14372 0.00000 0.00000 0.00001 0.00001 -2.14371 D49 1.08324 0.00000 0.00000 0.00000 0.00000 1.08324 D50 -1.06479 0.00000 0.00000 -0.00002 -0.00002 -1.06481 D51 3.12586 0.00000 0.00000 -0.00001 -0.00001 3.12585 D52 -0.94628 0.00000 0.00000 0.00000 0.00000 -0.94628 D53 -3.09431 0.00000 0.00000 -0.00001 -0.00001 -3.09433 D54 1.09634 0.00000 0.00000 -0.00001 -0.00001 1.09633 D55 -3.10397 0.00000 0.00000 0.00000 0.00000 -3.10397 D56 1.03118 0.00000 0.00000 -0.00001 -0.00001 1.03116 D57 -1.06136 0.00000 0.00000 -0.00001 -0.00001 -1.06137 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -3.14071 0.00000 0.00000 0.00001 0.00001 -3.14070 D60 3.14071 0.00000 0.00000 -0.00001 -0.00001 3.14070 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.73827 0.00000 0.00000 0.00012 0.00012 1.73839 D63 -2.43361 0.00000 0.00000 0.00011 0.00011 -2.43350 D64 -0.37428 0.00000 0.00000 0.00012 0.00012 -0.37417 D65 -1.73827 0.00000 0.00000 -0.00012 -0.00012 -1.73839 D66 2.43361 0.00000 0.00000 -0.00011 -0.00011 2.43350 D67 0.37428 0.00000 0.00000 -0.00012 -0.00012 0.37417 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12051 0.00000 0.00000 0.00001 0.00001 2.12052 D70 -2.13727 0.00000 0.00000 0.00003 0.00003 -2.13724 D71 -2.12051 0.00000 0.00000 -0.00001 -0.00001 -2.12052 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02540 0.00000 0.00000 0.00002 0.00002 2.02542 D74 2.13727 0.00000 0.00000 -0.00003 -0.00003 2.13724 D75 -2.02540 0.00000 0.00000 -0.00002 -0.00002 -2.02542 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.86457 0.00000 0.00000 0.00006 0.00006 1.86463 D78 -0.22417 0.00000 0.00000 0.00007 0.00007 -0.22410 D79 -2.30567 0.00000 0.00000 0.00005 0.00005 -2.30562 D80 -1.86457 0.00000 0.00000 -0.00006 -0.00006 -1.86463 D81 0.22417 0.00000 0.00000 -0.00007 -0.00007 0.22410 D82 2.30567 0.00000 0.00000 -0.00005 -0.00005 2.30562 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000211 0.001800 YES RMS Displacement 0.000026 0.001200 YES Predicted change in Energy=-4.675121D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5572 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5111 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0939 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5493 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5561 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0941 -DE/DX = 0.0 ! ! R7 R(2,13) 1.0974 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5572 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0941 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0974 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5111 -DE/DX = 0.0 ! ! R12 R(4,10) 1.0939 -DE/DX = 0.0 ! ! R13 R(4,17) 1.5493 -DE/DX = 0.0 ! ! R14 R(5,6) 1.3387 -DE/DX = 0.0 ! ! R15 R(5,11) 1.0867 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0867 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0998 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0968 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4135 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4135 -DE/DX = 0.0 ! ! R21 R(16,17) 1.5536 -DE/DX = 0.0 ! ! R22 R(16,19) 1.097 -DE/DX = 0.0 ! ! R23 R(16,23) 1.4251 -DE/DX = 0.0 ! ! R24 R(17,20) 1.097 -DE/DX = 0.0 ! ! R25 R(17,22) 1.4251 -DE/DX = 0.0 ! ! A1 A(2,1,6) 108.2579 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.0727 -DE/DX = 0.0 ! ! A3 A(2,1,16) 106.0813 -DE/DX = 0.0 ! ! A4 A(6,1,7) 112.5785 -DE/DX = 0.0 ! ! A5 A(6,1,16) 108.8311 -DE/DX = 0.0 ! ! A6 A(7,1,16) 109.7839 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.3711 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.2247 -DE/DX = 0.0 ! ! A9 A(1,2,13) 109.5385 -DE/DX = 0.0 ! ! A10 A(3,2,8) 110.981 -DE/DX = 0.0 ! ! A11 A(3,2,13) 110.8438 -DE/DX = 0.0 ! ! A12 A(8,2,13) 106.8351 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.3711 -DE/DX = 0.0 ! ! A14 A(2,3,9) 110.981 -DE/DX = 0.0 ! ! A15 A(2,3,14) 110.8438 -DE/DX = 0.0 ! ! A16 A(4,3,9) 109.2247 -DE/DX = 0.0 ! ! A17 A(4,3,14) 109.5385 -DE/DX = 0.0 ! ! A18 A(9,3,14) 106.8351 -DE/DX = 0.0 ! ! A19 A(3,4,5) 108.2579 -DE/DX = 0.0 ! ! A20 A(3,4,10) 111.0727 -DE/DX = 0.0 ! ! A21 A(3,4,17) 106.0813 -DE/DX = 0.0 ! ! A22 A(5,4,10) 112.5785 -DE/DX = 0.0 ! ! A23 A(5,4,17) 108.8311 -DE/DX = 0.0 ! ! A24 A(10,4,17) 109.7839 -DE/DX = 0.0 ! ! A25 A(4,5,6) 114.439 -DE/DX = 0.0 ! ! A26 A(4,5,11) 121.5087 -DE/DX = 0.0 ! ! A27 A(6,5,11) 124.0522 -DE/DX = 0.0 ! ! A28 A(1,6,5) 114.439 -DE/DX = 0.0 ! ! A29 A(1,6,12) 121.5087 -DE/DX = 0.0 ! ! A30 A(5,6,12) 124.0522 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.0643 -DE/DX = 0.0 ! ! A32 A(18,15,22) 110.5245 -DE/DX = 0.0 ! ! A33 A(18,15,23) 110.5245 -DE/DX = 0.0 ! ! A34 A(21,15,22) 108.8162 -DE/DX = 0.0 ! ! A35 A(21,15,23) 108.8162 -DE/DX = 0.0 ! ! A36 A(22,15,23) 108.0386 -DE/DX = 0.0 ! ! A37 A(1,16,17) 109.5229 -DE/DX = 0.0 ! ! A38 A(1,16,19) 109.3545 -DE/DX = 0.0 ! ! A39 A(1,16,23) 113.7457 -DE/DX = 0.0 ! ! A40 A(17,16,19) 111.9946 -DE/DX = 0.0 ! ! A41 A(17,16,23) 104.9243 -DE/DX = 0.0 ! ! A42 A(19,16,23) 107.2752 -DE/DX = 0.0 ! ! A43 A(4,17,16) 109.5229 -DE/DX = 0.0 ! ! A44 A(4,17,20) 109.3545 -DE/DX = 0.0 ! ! A45 A(4,17,22) 113.7457 -DE/DX = 0.0 ! ! A46 A(16,17,20) 111.9946 -DE/DX = 0.0 ! ! A47 A(16,17,22) 104.9243 -DE/DX = 0.0 ! ! A48 A(20,17,22) 107.2752 -DE/DX = 0.0 ! ! A49 A(15,22,17) 108.7599 -DE/DX = 0.0 ! ! A50 A(15,23,16) 108.7599 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -54.7047 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 66.9344 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) -176.3722 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -178.788 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -57.1489 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) 59.5445 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) 61.9644 -DE/DX = 0.0 ! ! D8 D(16,1,2,8) -176.3965 -DE/DX = 0.0 ! ! D9 D(16,1,2,13) -59.7031 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 57.7534 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -122.2959 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -179.07 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) 0.8807 -DE/DX = 0.0 ! ! D14 D(16,1,6,5) -57.1248 -DE/DX = 0.0 ! ! D15 D(16,1,6,12) 122.8259 -DE/DX = 0.0 ! ! D16 D(2,1,16,17) -62.0653 -DE/DX = 0.0 ! ! D17 D(2,1,16,19) 61.0081 -DE/DX = 0.0 ! ! D18 D(2,1,16,23) -179.0985 -DE/DX = 0.0 ! ! D19 D(6,1,16,17) 54.2178 -DE/DX = 0.0 ! ! D20 D(6,1,16,19) 177.2912 -DE/DX = 0.0 ! ! D21 D(6,1,16,23) -62.8154 -DE/DX = 0.0 ! ! D22 D(7,1,16,17) 177.8445 -DE/DX = 0.0 ! ! D23 D(7,1,16,19) -59.0821 -DE/DX = 0.0 ! ! D24 D(7,1,16,23) 60.8113 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D26 D(1,2,3,9) 120.5737 -DE/DX = 0.0 ! ! D27 D(1,2,3,14) -120.8771 -DE/DX = 0.0 ! ! D28 D(8,2,3,4) -120.5737 -DE/DX = 0.0 ! ! D29 D(8,2,3,9) 0.0 -DE/DX = 0.0 ! ! D30 D(8,2,3,14) 118.5492 -DE/DX = 0.0 ! ! D31 D(13,2,3,4) 120.8771 -DE/DX = 0.0 ! ! D32 D(13,2,3,9) -118.5492 -DE/DX = 0.0 ! ! D33 D(13,2,3,14) 0.0 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) 54.7047 -DE/DX = 0.0 ! ! D35 D(2,3,4,10) 178.788 -DE/DX = 0.0 ! ! D36 D(2,3,4,17) -61.9644 -DE/DX = 0.0 ! ! D37 D(9,3,4,5) -66.9344 -DE/DX = 0.0 ! ! D38 D(9,3,4,10) 57.1489 -DE/DX = 0.0 ! ! D39 D(9,3,4,17) 176.3964 -DE/DX = 0.0 ! ! D40 D(14,3,4,5) 176.3722 -DE/DX = 0.0 ! ! D41 D(14,3,4,10) -59.5445 -DE/DX = 0.0 ! ! D42 D(14,3,4,17) 59.7031 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) -57.7534 -DE/DX = 0.0 ! ! D44 D(3,4,5,11) 122.2959 -DE/DX = 0.0 ! ! D45 D(10,4,5,6) 179.07 -DE/DX = 0.0 ! ! D46 D(10,4,5,11) -0.8807 -DE/DX = 0.0 ! ! D47 D(17,4,5,6) 57.1248 -DE/DX = 0.0 ! ! D48 D(17,4,5,11) -122.826 -DE/DX = 0.0 ! ! D49 D(3,4,17,16) 62.0653 -DE/DX = 0.0 ! ! D50 D(3,4,17,20) -61.0081 -DE/DX = 0.0 ! ! D51 D(3,4,17,22) 179.0985 -DE/DX = 0.0 ! ! D52 D(5,4,17,16) -54.2178 -DE/DX = 0.0 ! ! D53 D(5,4,17,20) -177.2912 -DE/DX = 0.0 ! ! D54 D(5,4,17,22) 62.8154 -DE/DX = 0.0 ! ! D55 D(10,4,17,16) -177.8445 -DE/DX = 0.0 ! ! D56 D(10,4,17,20) 59.0821 -DE/DX = 0.0 ! ! D57 D(10,4,17,22) -60.8113 -DE/DX = 0.0 ! ! D58 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D59 D(4,5,6,12) -179.9493 -DE/DX = 0.0 ! ! D60 D(11,5,6,1) 179.9493 -DE/DX = 0.0 ! ! D61 D(11,5,6,12) 0.0 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 99.5956 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -139.4354 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) -21.4449 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -99.5956 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 139.4354 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) 21.4449 -DE/DX = 0.0 ! ! D68 D(1,16,17,4) 0.0 -DE/DX = 0.0 ! ! D69 D(1,16,17,20) 121.4963 -DE/DX = 0.0 ! ! D70 D(1,16,17,22) -122.4566 -DE/DX = 0.0 ! ! D71 D(19,16,17,4) -121.4963 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) 116.047 -DE/DX = 0.0 ! ! D74 D(23,16,17,4) 122.4566 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) -116.047 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) 0.0 -DE/DX = 0.0 ! ! D77 D(1,16,23,15) 106.8318 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) -12.844 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) -132.1053 -DE/DX = 0.0 ! ! D80 D(4,17,22,15) -106.8317 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) 12.844 -DE/DX = 0.0 ! ! D82 D(20,17,22,15) 132.1053 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-293|Freq|RB3LYP|6-31G(d)|C9H12O2|CP2215|23- Mar-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,-1.4926908484,0.4710905041,0.01 59703213|C,-0.1897694581,0.9875860989,-0.6627289867|C,-0.1897592725,2. 5436375879,-0.6627546549|C,-1.4926738483,3.0601725707,0.0159278065|C,- 1.5915937776,2.4350164401,1.3880851915|C,-1.5916025856,1.096292915,1.3 881071626|H,-1.5115988488,-0.6221276624,0.0501788116|H,0.6774105616,0. 595830895,-0.1227124388|H,0.6774259747,2.9353992637,-0.1227511852|H,-1 .5115674949,4.1533921182,0.0501004532|H,-1.6571198351,3.043508063,2.28 60198691|H,-1.6571366526,0.4878316712,2.286061824|H,-0.1296239249,0.59 70755815,-1.686576421|H,-0.1296088374,2.9341135588,-1.6866149782|C,-4. 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NABAKOV Job cpu time: 0 days 0 hours 9 minutes 58.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 23 10:42:23 2018.