Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 15976. 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 06-Feb-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\exercise 2 transition sta te opt+freq TS B3 exo.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcall,ts) freq b3lyp/6-31g(d) geom=connectivity integral=grid =ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=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=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=4/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 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=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=4/3(-8); 2/9=110/2; 6/7=3,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.5562 0.44669 0. C -1.55619 1.85301 0. C -2.48548 2.50467 0.80356 C -2.8765 1.92034 2.13698 C -2.8765 0.37938 2.13698 C -2.48549 -0.20496 0.80356 H -0.96154 -0.09842 -0.7261 H -0.96153 2.39811 -0.72611 H -2.64486 3.57852 0.71068 H -2.15781 2.29211 2.89702 H -3.86789 -0.01048 2.4438 H -2.64488 -1.27881 0.7107 H -2.15781 0.00761 2.89703 H -3.86788 2.31021 2.44379 C -5.94098 1.14986 1.06163 C -4.20787 0.44942 -0.29369 C -4.20787 1.85028 -0.2937 H -6.98293 1.14986 0.71469 H -5.79804 1.14987 2.14985 H -3.94765 -0.26672 -1.04978 H -3.94764 2.56641 -1.04979 O -5.27697 2.31488 0.50379 O -5.27697 -0.01517 0.5038 Add virtual bond connecting atoms C16 and C6 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms H19 and H11 Dist= 4.29D+00. Add virtual bond connecting atoms H19 and H14 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4063 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3907 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0853 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3907 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0853 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5074 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0896 calculate D2E/DX2 analytically ! ! R8 R(3,17) 2.1445 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.541 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1101 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.1086 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5074 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1086 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.1101 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0896 calculate D2E/DX2 analytically ! ! R16 R(6,16) 2.1445 calculate D2E/DX2 analytically ! ! R17 R(11,19) 2.2712 calculate D2E/DX2 analytically ! ! R18 R(14,19) 2.2712 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0982 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.0976 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.4524 calculate D2E/DX2 analytically ! ! R22 R(15,23) 1.4524 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.4009 calculate D2E/DX2 analytically ! ! R24 R(16,20) 1.0734 calculate D2E/DX2 analytically ! ! R25 R(16,23) 1.4124 calculate D2E/DX2 analytically ! ! R26 R(17,21) 1.0734 calculate D2E/DX2 analytically ! ! R27 R(17,22) 1.4124 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9429 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1483 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.1544 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9429 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.1484 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.1543 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.1865 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.6857 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 95.6275 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 114.8025 calculate D2E/DX2 analytically ! ! A11 A(4,3,17) 97.2372 calculate D2E/DX2 analytically ! ! A12 A(9,3,17) 98.027 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.8074 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 107.9311 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 109.9048 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 109.5656 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 110.5897 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 105.7649 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.8075 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 110.5898 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 109.5657 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 109.9047 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 107.931 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.7649 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.1863 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 120.6855 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 95.6279 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 114.8025 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 97.2375 calculate D2E/DX2 analytically ! ! A30 A(12,6,16) 98.0273 calculate D2E/DX2 analytically ! ! A31 A(5,11,19) 122.9907 calculate D2E/DX2 analytically ! ! A32 A(4,14,19) 122.991 calculate D2E/DX2 analytically ! ! A33 A(18,15,19) 115.8997 calculate D2E/DX2 analytically ! ! A34 A(18,15,22) 108.2058 calculate D2E/DX2 analytically ! ! A35 A(18,15,23) 108.2059 calculate D2E/DX2 analytically ! ! A36 A(19,15,22) 108.7401 calculate D2E/DX2 analytically ! ! A37 A(19,15,23) 108.7402 calculate D2E/DX2 analytically ! ! A38 A(22,15,23) 106.6728 calculate D2E/DX2 analytically ! ! A39 A(6,16,17) 107.7674 calculate D2E/DX2 analytically ! ! A40 A(6,16,20) 87.8289 calculate D2E/DX2 analytically ! ! A41 A(6,16,23) 102.6312 calculate D2E/DX2 analytically ! ! A42 A(17,16,20) 131.8475 calculate D2E/DX2 analytically ! ! A43 A(17,16,23) 109.2047 calculate D2E/DX2 analytically ! ! A44 A(20,16,23) 111.2086 calculate D2E/DX2 analytically ! ! A45 A(3,17,16) 107.7669 calculate D2E/DX2 analytically ! ! A46 A(3,17,21) 87.8284 calculate D2E/DX2 analytically ! ! A47 A(3,17,22) 102.6311 calculate D2E/DX2 analytically ! ! A48 A(16,17,21) 131.8478 calculate D2E/DX2 analytically ! ! A49 A(16,17,22) 109.2049 calculate D2E/DX2 analytically ! ! A50 A(21,17,22) 111.2087 calculate D2E/DX2 analytically ! ! A51 A(11,19,14) 61.4473 calculate D2E/DX2 analytically ! ! A52 A(11,19,15) 103.8273 calculate D2E/DX2 analytically ! ! A53 A(14,19,15) 103.8276 calculate D2E/DX2 analytically ! ! A54 A(15,22,17) 107.4022 calculate D2E/DX2 analytically ! ! A55 A(15,23,16) 107.4022 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0002 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -170.1666 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 170.1669 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0002 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -35.296 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 169.2675 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) 66.4618 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 154.6412 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -0.7953 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,16) -103.601 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 35.2955 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -169.2667 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,17) -66.4616 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -154.6416 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 0.7962 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,17) 103.6013 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -33.623 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 87.5693 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -157.5409 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) 169.5684 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -69.2393 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 45.6504 calculate D2E/DX2 analytically ! ! D23 D(17,3,4,5) 67.2262 calculate D2E/DX2 analytically ! ! D24 D(17,3,4,10) -171.5815 calculate D2E/DX2 analytically ! ! D25 D(17,3,4,14) -56.6917 calculate D2E/DX2 analytically ! ! D26 D(2,3,17,16) 58.2633 calculate D2E/DX2 analytically ! ! D27 D(2,3,17,21) -75.2814 calculate D2E/DX2 analytically ! ! D28 D(2,3,17,22) 173.4643 calculate D2E/DX2 analytically ! ! D29 D(4,3,17,16) -63.1913 calculate D2E/DX2 analytically ! ! D30 D(4,3,17,21) 163.264 calculate D2E/DX2 analytically ! ! D31 D(4,3,17,22) 52.0097 calculate D2E/DX2 analytically ! ! D32 D(9,3,17,16) -179.6117 calculate D2E/DX2 analytically ! ! D33 D(9,3,17,21) 46.8437 calculate D2E/DX2 analytically ! ! D34 D(9,3,17,22) -64.4106 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -0.0003 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) -123.5398 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) 120.2585 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -120.2591 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) 116.2014 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) -0.0003 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 123.5392 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) -0.0003 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) -116.202 calculate D2E/DX2 analytically ! ! D44 D(3,4,14,19) 98.6507 calculate D2E/DX2 analytically ! ! D45 D(5,4,14,19) -26.5486 calculate D2E/DX2 analytically ! ! D46 D(10,4,14,19) -145.0888 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) 33.6235 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) -169.569 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,16) -67.2264 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,1) 157.5415 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,12) -45.651 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,16) 56.6917 calculate D2E/DX2 analytically ! ! D53 D(13,5,6,1) -87.5688 calculate D2E/DX2 analytically ! ! D54 D(13,5,6,12) 69.2387 calculate D2E/DX2 analytically ! ! D55 D(13,5,6,16) 171.5813 calculate D2E/DX2 analytically ! ! D56 D(4,5,11,19) 26.5488 calculate D2E/DX2 analytically ! ! D57 D(6,5,11,19) -98.6504 calculate D2E/DX2 analytically ! ! D58 D(13,5,11,19) 145.0892 calculate D2E/DX2 analytically ! ! D59 D(1,6,16,17) -58.263 calculate D2E/DX2 analytically ! ! D60 D(1,6,16,20) 75.2816 calculate D2E/DX2 analytically ! ! D61 D(1,6,16,23) -173.4641 calculate D2E/DX2 analytically ! ! D62 D(5,6,16,17) 63.1915 calculate D2E/DX2 analytically ! ! D63 D(5,6,16,20) -163.2639 calculate D2E/DX2 analytically ! ! D64 D(5,6,16,23) -52.0096 calculate D2E/DX2 analytically ! ! D65 D(12,6,16,17) 179.6119 calculate D2E/DX2 analytically ! ! D66 D(12,6,16,20) -46.8434 calculate D2E/DX2 analytically ! ! D67 D(12,6,16,23) 64.4108 calculate D2E/DX2 analytically ! ! D68 D(5,11,19,14) -29.1255 calculate D2E/DX2 analytically ! ! D69 D(5,11,19,15) 69.2861 calculate D2E/DX2 analytically ! ! D70 D(4,14,19,11) 29.1254 calculate D2E/DX2 analytically ! ! D71 D(4,14,19,15) -69.2857 calculate D2E/DX2 analytically ! ! D72 D(18,15,19,11) 148.2545 calculate D2E/DX2 analytically ! ! D73 D(18,15,19,14) -148.2546 calculate D2E/DX2 analytically ! ! D74 D(22,15,19,11) -89.6391 calculate D2E/DX2 analytically ! ! D75 D(22,15,19,14) -26.1482 calculate D2E/DX2 analytically ! ! D76 D(23,15,19,11) 26.1479 calculate D2E/DX2 analytically ! ! D77 D(23,15,19,14) 89.6387 calculate D2E/DX2 analytically ! ! D78 D(18,15,22,17) -119.4995 calculate D2E/DX2 analytically ! ! D79 D(19,15,22,17) 113.8353 calculate D2E/DX2 analytically ! ! D80 D(23,15,22,17) -3.2785 calculate D2E/DX2 analytically ! ! D81 D(18,15,23,16) 119.4996 calculate D2E/DX2 analytically ! ! D82 D(19,15,23,16) -113.8351 calculate D2E/DX2 analytically ! ! D83 D(22,15,23,16) 3.2786 calculate D2E/DX2 analytically ! ! D84 D(6,16,17,3) -0.0001 calculate D2E/DX2 analytically ! ! D85 D(6,16,17,21) 103.5067 calculate D2E/DX2 analytically ! ! D86 D(6,16,17,22) -110.7796 calculate D2E/DX2 analytically ! ! D87 D(20,16,17,3) -103.5079 calculate D2E/DX2 analytically ! ! D88 D(20,16,17,21) -0.0011 calculate D2E/DX2 analytically ! ! D89 D(20,16,17,22) 145.7126 calculate D2E/DX2 analytically ! ! D90 D(23,16,17,3) 110.7797 calculate D2E/DX2 analytically ! ! D91 D(23,16,17,21) -145.7135 calculate D2E/DX2 analytically ! ! D92 D(23,16,17,22) 0.0002 calculate D2E/DX2 analytically ! ! D93 D(6,16,23,15) 112.0827 calculate D2E/DX2 analytically ! ! D94 D(17,16,23,15) -2.0725 calculate D2E/DX2 analytically ! ! D95 D(20,16,23,15) -155.3199 calculate D2E/DX2 analytically ! ! D96 D(3,17,22,15) -112.0825 calculate D2E/DX2 analytically ! ! D97 D(16,17,22,15) 2.0722 calculate D2E/DX2 analytically ! ! D98 D(21,17,22,15) 155.3207 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.556196 0.446686 0.000000 2 6 0 -1.556190 1.853014 -0.000004 3 6 0 -2.485477 2.504673 0.803556 4 6 0 -2.876495 1.920344 2.136979 5 6 0 -2.876500 0.379379 2.136983 6 6 0 -2.485493 -0.204961 0.803561 7 1 0 -0.961538 -0.098424 -0.726097 8 1 0 -0.961530 2.398115 -0.726105 9 1 0 -2.644864 3.578522 0.710679 10 1 0 -2.157810 2.292111 2.897023 11 1 0 -3.867888 -0.010482 2.443801 12 1 0 -2.644878 -1.278811 0.710696 13 1 0 -2.157813 0.007611 2.897025 14 1 0 -3.867883 2.310211 2.443791 15 6 0 -5.940980 1.149862 1.061633 16 6 0 -4.207869 0.449421 -0.293692 17 6 0 -4.207870 1.850280 -0.293703 18 1 0 -6.982926 1.149862 0.714688 19 1 0 -5.798040 1.149871 2.149852 20 1 0 -3.947649 -0.266721 -1.049781 21 1 0 -3.947638 2.566414 -1.049794 22 8 0 -5.276968 2.314884 0.503785 23 8 0 -5.276972 -0.015169 0.503802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406328 0.000000 3 C 2.396784 1.390663 0.000000 4 C 2.912308 2.512854 1.507432 0.000000 5 C 2.512853 2.912307 2.539252 1.540965 0.000000 6 C 1.390664 2.396786 2.709634 2.539253 1.507433 7 H 1.085348 2.165394 3.382062 3.992454 3.477442 8 H 2.165394 1.085347 2.161858 3.477442 3.992453 9 H 3.390967 2.160477 1.089579 2.199441 3.510344 10 H 3.487159 2.991240 2.129590 1.110129 2.180073 11 H 3.394862 3.845614 3.305672 2.192051 1.108593 12 H 2.160476 3.390968 3.787979 3.510345 2.199440 13 H 2.991234 3.487153 3.274950 2.180074 1.110129 14 H 3.845613 3.394862 2.153888 1.108594 2.192050 15 C 4.565945 4.565948 3.720567 3.337826 3.337823 16 C 2.667889 3.014586 2.897352 3.137568 2.772297 17 C 3.014583 2.667897 2.144492 2.772307 3.137568 18 H 5.518572 5.518575 4.697921 4.413539 4.413536 19 H 4.807242 4.807243 3.823751 3.021460 3.021460 20 H 2.707404 3.363686 3.640526 4.010744 3.423488 21 H 3.363675 2.707401 2.361490 3.423489 4.010736 22 O 4.193818 3.783030 2.813948 2.930061 3.489378 23 O 3.783028 4.193822 3.772519 3.489379 2.930054 6 7 8 9 10 6 C 0.000000 7 H 2.161861 0.000000 8 H 3.382062 2.496539 0.000000 9 H 3.787977 4.291602 2.508251 0.000000 10 H 3.274955 4.502524 3.816986 2.583055 0.000000 11 H 2.153886 4.301495 4.929154 4.168987 2.903741 12 H 1.089579 2.508251 4.291601 4.857333 4.215299 13 H 2.129590 3.816979 4.502519 4.215297 2.284500 14 H 3.305669 4.929153 4.301495 2.471450 1.769208 15 C 3.720556 5.435903 5.435905 4.109250 4.357266 16 C 2.144472 3.320508 3.810919 3.639096 4.216505 17 C 2.897341 3.810916 3.320515 2.537438 3.818205 18 H 4.697909 6.315947 6.315950 4.971638 5.417478 19 H 3.823746 5.763773 5.763772 4.232267 3.887705 20 H 2.361481 3.008314 4.015349 4.425196 5.032734 21 H 3.640510 4.015337 3.008312 2.412643 4.342360 22 O 3.772508 5.095057 4.488047 2.927039 3.931571 23 O 2.813935 4.488046 5.095061 4.459306 4.558533 11 12 13 14 15 11 H 0.000000 12 H 2.471450 0.000000 13 H 1.769208 2.583050 0.000000 14 H 2.320693 4.168985 2.903744 0.000000 15 C 2.748545 4.109245 4.357264 2.748545 0.000000 16 C 2.796599 2.537424 3.818193 3.327453 2.308939 17 C 3.327454 3.639089 4.216504 2.796605 2.308937 18 H 3.746958 4.971632 5.417476 3.746959 1.098190 19 H 2.271192 4.232269 3.887709 2.271188 1.097567 20 H 3.503874 2.412637 4.342355 4.341887 3.230812 21 H 4.341884 4.425185 5.032726 3.503875 3.230814 22 O 3.340134 4.459300 4.558534 2.397742 1.452371 23 O 2.397736 2.927032 3.931563 3.340132 1.452370 16 17 18 19 20 16 C 0.000000 17 C 1.400859 0.000000 18 H 3.034533 3.034530 0.000000 19 H 2.998363 2.998362 1.861089 0.000000 20 H 1.073426 2.262976 3.785890 3.958324 0.000000 21 H 2.262978 1.073425 3.785893 3.958322 2.833135 22 O 2.293228 1.412379 2.076547 2.082861 3.293226 23 O 1.412382 2.293228 2.076547 2.082861 2.060097 21 22 23 21 H 0.000000 22 O 2.060095 0.000000 23 O 3.293229 2.330053 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 -2.023443 0.703170 -0.702541 2 6 0 -2.023449 -0.703158 -0.702545 3 6 0 -1.094162 -1.354817 0.101015 4 6 0 -0.703144 -0.770488 1.434438 5 6 0 -0.703139 0.770477 1.434442 6 6 0 -1.094146 1.354817 0.101020 7 1 0 -2.618101 1.248280 -1.428638 8 1 0 -2.618109 -1.248259 -1.428646 9 1 0 -0.934775 -2.428666 0.008138 10 1 0 -1.421829 -1.142255 2.194482 11 1 0 0.288249 1.160338 1.741260 12 1 0 -0.934761 2.428667 0.008155 13 1 0 -1.421826 1.142245 2.194484 14 1 0 0.288244 -1.160355 1.741250 15 6 0 2.361341 -0.000006 0.359092 16 6 0 0.628230 0.700435 -0.996233 17 6 0 0.628231 -0.700424 -0.996244 18 1 0 3.403287 -0.000006 0.012147 19 1 0 2.218401 -0.000015 1.447311 20 1 0 0.368010 1.416577 -1.752322 21 1 0 0.367999 -1.416558 -1.752335 22 8 0 1.697329 -1.165028 -0.198756 23 8 0 1.697333 1.165025 -0.198739 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000302 1.0978082 1.0231882 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.823753047348 1.328798739447 -1.327609856669 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 -3.823753047348 1.328798739447 -1.327609856669 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 -3.823753047348 1.328798739447 -1.327609856669 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.823753047348 1.328798739447 -1.327609856669 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -3.823764475927 -1.328776033562 -1.327617415574 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 -3.823764475927 -1.328776033562 -1.327617415574 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 -3.823764475927 -1.328776033562 -1.327617415574 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -3.823764475927 -1.328776033562 -1.327617415574 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.067666588882 -2.560233135210 0.190890915768 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 -2.067666588882 -2.560233135210 0.190890915768 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 -2.067666588882 -2.560233135210 0.190890915768 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.067666588882 -2.560233135210 0.190890915768 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.328749618367 -1.456011378792 2.710695205059 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 -1.328749618367 -1.456011378792 2.710695205059 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 -1.328749618367 -1.456011378792 2.710695205059 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.328749618367 -1.456011378792 2.710695205059 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -1.328740070876 1.455990451570 2.710702763963 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 -1.328740070876 1.455990451570 2.710702763963 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 -1.328740070876 1.455990451570 2.710702763963 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -1.328740070876 1.455990451570 2.710702763963 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -2.067636179429 2.560233045145 0.190900364399 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 -2.067636179429 2.560233045145 0.190900364399 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 -2.067636179429 2.560233045145 0.190900364399 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -2.067636179429 2.560233045145 0.190900364399 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -4.947493775106 2.358907389894 -2.699734332579 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 -4.947493775106 2.358907389894 -2.699734332579 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -4.947509053079 -2.358867600174 -2.699749450388 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 -4.947509053079 -2.358867600174 -2.699749450388 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -1.766468878632 -4.589513663508 0.015378821724 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 -1.766468878632 -4.589513663508 0.015378821724 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -2.686867468030 -2.158549147930 4.146970214002 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 -2.686867468030 -2.158549147930 4.146970214002 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 0.544711765564 2.192720907861 3.290504756603 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 0.544711765564 2.192720907861 3.290504756603 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.766442110847 4.589515442719 0.015410947068 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 -1.766442110847 4.589515442719 0.015410947068 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -2.686861652291 2.158530202647 4.146973993454 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 -2.686861652291 2.158530202647 4.146973993454 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 0.544702168051 -2.192753300644 3.290485859342 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 0.544702168051 -2.192753300644 3.290485859342 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 4.462287819399 -0.000011605074 0.678585766965 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 4.462287819399 -0.000011605074 0.678585766965 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 4.462287819399 -0.000011605074 0.678585766965 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 4.462287819399 -0.000011605074 0.678585766965 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.187182716444 1.323630168357 -1.882607304089 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 1.187182716444 1.323630168357 -1.882607304089 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 1.187182716444 1.323630168357 -1.882607304089 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.187182716444 1.323630168357 -1.882607304089 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 1.187184516299 -1.323609692431 -1.882628091076 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 1.187184516299 -1.323609692431 -1.882628091076 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 1.187184516299 -1.323609692431 -1.882628091076 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 1.187184516299 -1.323609692431 -1.882628091076 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 6.431280404655 -0.000011671920 0.022954733791 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 6.431280404655 -0.000011671920 0.022954733791 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 4.192170365964 -0.000028603439 2.735021649567 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 4.192170365964 -0.000028603439 2.735021649567 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 0.695438228088 2.676942437308 -3.311408446176 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 0.695438228088 2.676942437308 -3.311408446176 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 0.695417259343 -2.676906810184 -3.311433012616 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 0.695417259343 -2.676906810184 -3.311433012616 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 3.207486915708 -2.201584081262 -0.375594176813 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 3.207486915708 -2.201584081262 -0.375594176813 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 3.207486915708 -2.201584081262 -0.375594176813 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 3.207486915708 -2.201584081262 -0.375594176813 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.207494624096 2.201577963846 -0.375562051469 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 3.207494624096 2.201577963846 -0.375562051469 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 3.207494624096 2.201577963846 -0.375562051469 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.207494624096 2.201577963846 -0.375562051469 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 660.4917685853 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= 8.06D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.481859900 A.U. after 15 cycles NFock= 15 Conv=0.32D-08 -V/T= 2.0094 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= 1.57D+02 7.88D+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= 2.68D+01 9.33D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.18D-01 8.28D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.31D-04 4.13D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 9.03D-07 1.29D-04. 58 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 7.25D-10 2.95D-06. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 5.49D-13 9.66D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 4.25D-16 2.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 410 with 72 vectors. Isotropic polarizability for W= 0.000000 99.07 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 -- -19.17043 -19.17043 -10.29325 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18820 -10.18818 -10.18051 -10.18031 -10.16679 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99938 -0.83508 -0.76056 Alpha occ. eigenvalues -- -0.73414 -0.73231 -0.64131 -0.61238 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52754 -0.51145 -0.49356 -0.47095 Alpha occ. eigenvalues -- -0.44315 -0.44293 -0.43499 -0.40647 -0.39957 Alpha occ. eigenvalues -- -0.38839 -0.38588 -0.37218 -0.35579 -0.34716 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31365 -0.27944 -0.20259 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00073 0.01775 0.08053 0.10705 0.11392 Alpha virt. eigenvalues -- 0.12099 0.12597 0.13278 0.14451 0.14639 Alpha virt. eigenvalues -- 0.16447 0.16840 0.17584 0.19158 0.19229 Alpha virt. eigenvalues -- 0.20308 0.22877 0.23537 0.24294 0.25297 Alpha virt. eigenvalues -- 0.30958 0.31385 0.32789 0.35849 0.43747 Alpha virt. eigenvalues -- 0.47155 0.47591 0.49325 0.51332 0.52268 Alpha virt. eigenvalues -- 0.54235 0.54442 0.55283 0.56183 0.57467 Alpha virt. eigenvalues -- 0.60550 0.61899 0.63677 0.64622 0.67782 Alpha virt. eigenvalues -- 0.68827 0.70862 0.72264 0.74506 0.77136 Alpha virt. eigenvalues -- 0.77857 0.80106 0.80765 0.81615 0.83404 Alpha virt. eigenvalues -- 0.85086 0.85167 0.85699 0.88176 0.88272 Alpha virt. eigenvalues -- 0.88865 0.89391 0.89601 0.91400 0.92472 Alpha virt. eigenvalues -- 0.94192 0.95261 1.00792 1.01482 1.02674 Alpha virt. eigenvalues -- 1.03801 1.09770 1.09868 1.12962 1.18742 Alpha virt. eigenvalues -- 1.18866 1.22328 1.23678 1.28179 1.29234 Alpha virt. eigenvalues -- 1.37841 1.37965 1.42828 1.44448 1.45100 Alpha virt. eigenvalues -- 1.48259 1.50280 1.51873 1.53107 1.62212 Alpha virt. eigenvalues -- 1.64710 1.66557 1.71388 1.73664 1.77198 Alpha virt. eigenvalues -- 1.77558 1.79562 1.85593 1.86278 1.89940 Alpha virt. eigenvalues -- 1.91561 1.93143 1.96922 1.98779 1.99395 Alpha virt. eigenvalues -- 2.00537 2.02755 2.03241 2.05748 2.10420 Alpha virt. eigenvalues -- 2.12864 2.15876 2.16380 2.21804 2.24013 Alpha virt. eigenvalues -- 2.25826 2.27020 2.30436 2.31427 2.32076 Alpha virt. eigenvalues -- 2.38542 2.40983 2.41150 2.44512 2.45769 Alpha virt. eigenvalues -- 2.48408 2.52544 2.54763 2.59562 2.62920 Alpha virt. eigenvalues -- 2.67331 2.69128 2.69857 2.70414 2.73701 Alpha virt. eigenvalues -- 2.75653 2.83401 2.84920 2.85995 2.94539 Alpha virt. eigenvalues -- 3.11853 3.14238 4.01455 4.14538 4.14962 Alpha virt. eigenvalues -- 4.25176 4.27632 4.37383 4.41238 4.46800 Alpha virt. eigenvalues -- 4.51207 4.67792 4.94100 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17043 -19.17043 -10.29325 -10.24124 -10.24071 1 1 C 1S -0.00002 0.00001 -0.00002 -0.00010 0.00004 2 2S -0.00010 0.00008 -0.00008 -0.00017 0.00011 3 2PX 0.00000 -0.00001 -0.00001 -0.00007 0.00004 4 2PY 0.00000 -0.00002 0.00005 0.00002 0.00001 5 2PZ 0.00001 -0.00003 0.00001 0.00001 0.00003 6 3S 0.00123 -0.00073 0.00029 0.00046 0.00133 7 3PX 0.00054 -0.00026 0.00030 0.00004 0.00070 8 3PY -0.00021 -0.00012 -0.00026 0.00012 -0.00044 9 3PZ 0.00036 -0.00012 0.00022 -0.00007 0.00075 10 4XX 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 11 4YY -0.00001 0.00001 -0.00003 -0.00007 0.00007 12 4ZZ -0.00003 0.00002 -0.00003 -0.00011 0.00005 13 4XY 0.00000 -0.00001 -0.00001 0.00002 -0.00001 14 4XZ 0.00002 -0.00002 0.00002 -0.00002 0.00001 15 4YZ 0.00001 -0.00001 0.00000 0.00006 -0.00007 16 2 C 1S 0.00002 0.00001 -0.00002 -0.00010 -0.00004 17 2S 0.00011 0.00006 -0.00008 -0.00017 -0.00011 18 2PX 0.00000 -0.00001 -0.00001 -0.00007 -0.00004 19 2PY 0.00000 0.00002 -0.00005 -0.00002 0.00001 20 2PZ -0.00001 -0.00002 0.00001 0.00001 -0.00003 21 3S -0.00132 -0.00055 0.00029 0.00047 -0.00133 22 3PX -0.00057 -0.00018 0.00030 0.00004 -0.00070 23 3PY -0.00019 0.00015 0.00026 -0.00012 -0.00044 24 3PZ -0.00037 -0.00007 0.00022 -0.00007 -0.00075 25 4XX 0.00000 -0.00001 -0.00001 -0.00003 0.00001 26 4YY 0.00001 0.00001 -0.00003 -0.00007 -0.00007 27 4ZZ 0.00003 0.00002 -0.00003 -0.00011 -0.00005 28 4XY 0.00000 0.00001 0.00001 -0.00002 -0.00001 29 4XZ -0.00002 -0.00002 0.00002 -0.00002 -0.00001 30 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00007 31 3 C 1S -0.00002 -0.00001 0.00006 -0.00006 -0.00021 32 2S -0.00014 -0.00007 0.00018 -0.00046 -0.00109 33 2PX 0.00003 0.00005 0.00003 -0.00004 0.00002 34 2PY 0.00000 -0.00001 0.00006 -0.00007 -0.00013 35 2PZ 0.00001 0.00001 0.00002 -0.00005 -0.00017 36 3S 0.00132 0.00048 -0.00118 0.00187 0.00514 37 3PX -0.00012 -0.00023 -0.00025 0.00102 0.00110 38 3PY 0.00061 0.00021 -0.00082 0.00045 0.00184 39 3PZ -0.00013 -0.00033 -0.00040 -0.00009 -0.00005 40 4XX 0.00004 0.00002 0.00005 -0.00003 -0.00008 41 4YY 0.00000 -0.00001 0.00004 -0.00019 -0.00029 42 4ZZ 0.00000 0.00001 0.00006 -0.00012 -0.00021 43 4XY -0.00001 -0.00002 -0.00003 0.00008 0.00014 44 4XZ 0.00002 0.00000 -0.00004 -0.00010 -0.00015 45 4YZ 0.00000 -0.00002 -0.00002 -0.00003 -0.00007 46 4 C 1S 0.00002 -0.00001 -0.00004 -0.00011 -0.00015 47 2S 0.00007 -0.00005 -0.00010 -0.00016 -0.00035 48 2PX 0.00005 0.00001 -0.00009 -0.00013 -0.00014 49 2PY 0.00001 0.00000 -0.00007 -0.00005 0.00002 50 2PZ -0.00005 -0.00003 0.00002 0.00021 0.00029 51 3S -0.00063 0.00040 0.00078 -0.00016 0.00023 52 3PX -0.00005 0.00011 0.00010 0.00062 0.00159 53 3PY -0.00038 -0.00010 0.00001 0.00020 0.00098 54 3PZ 0.00060 0.00008 -0.00057 -0.00026 -0.00039 55 4XX 0.00005 0.00000 -0.00006 -0.00007 -0.00011 56 4YY 0.00002 0.00000 -0.00005 -0.00011 -0.00012 57 4ZZ 0.00001 -0.00002 -0.00001 -0.00011 -0.00017 58 4XY -0.00001 0.00001 -0.00003 -0.00001 0.00006 59 4XZ -0.00003 -0.00001 0.00003 -0.00001 0.00000 60 4YZ 0.00001 -0.00001 0.00002 0.00004 -0.00004 61 5 C 1S -0.00002 -0.00001 -0.00004 -0.00011 0.00015 62 2S -0.00008 -0.00004 -0.00010 -0.00016 0.00035 63 2PX -0.00005 0.00001 -0.00009 -0.00013 0.00014 64 2PY 0.00001 0.00000 0.00007 0.00005 0.00002 65 2PZ 0.00004 -0.00004 0.00002 0.00021 -0.00029 66 3S 0.00068 0.00031 0.00078 -0.00016 -0.00023 67 3PX 0.00006 0.00011 0.00010 0.00062 -0.00159 68 3PY -0.00036 0.00015 -0.00001 -0.00020 0.00098 69 3PZ -0.00058 0.00016 -0.00057 -0.00026 0.00039 70 4XX -0.00005 0.00001 -0.00006 -0.00007 0.00011 71 4YY -0.00002 0.00000 -0.00005 -0.00011 0.00012 72 4ZZ -0.00002 -0.00002 -0.00001 -0.00011 0.00017 73 4XY -0.00001 0.00000 0.00003 0.00001 0.00006 74 4XZ 0.00003 -0.00002 0.00003 -0.00001 0.00000 75 4YZ 0.00001 0.00000 -0.00002 -0.00004 -0.00004 76 6 C 1S 0.00002 -0.00001 0.00006 -0.00006 0.00021 77 2S 0.00013 -0.00009 0.00018 -0.00046 0.00109 78 2PX -0.00002 0.00005 0.00003 -0.00004 -0.00002 79 2PY 0.00000 0.00001 -0.00006 0.00007 -0.00013 80 2PZ -0.00001 0.00002 0.00002 -0.00005 0.00017 81 3S -0.00124 0.00066 -0.00118 0.00188 -0.00514 82 3PX 0.00009 -0.00024 -0.00025 0.00102 -0.00110 83 3PY 0.00058 -0.00029 0.00082 -0.00045 0.00184 84 3PZ 0.00008 -0.00034 -0.00040 -0.00009 0.00005 85 4XX -0.00003 0.00003 0.00005 -0.00003 0.00008 86 4YY 0.00000 -0.00001 0.00004 -0.00019 0.00029 87 4ZZ 0.00000 0.00001 0.00006 -0.00012 0.00021 88 4XY -0.00001 0.00002 0.00003 -0.00008 0.00014 89 4XZ -0.00002 0.00000 -0.00004 -0.00010 0.00015 90 4YZ 0.00000 0.00002 0.00002 0.00003 -0.00007 91 7 H 1S 0.00000 0.00003 0.00003 0.00002 0.00003 92 2S 0.00013 -0.00001 0.00014 -0.00020 0.00037 93 8 H 1S 0.00000 0.00003 0.00003 0.00002 -0.00003 94 2S -0.00013 0.00001 0.00014 -0.00020 -0.00037 95 9 H 1S 0.00001 0.00002 -0.00001 -0.00009 -0.00010 96 2S 0.00012 0.00004 -0.00027 -0.00006 0.00003 97 10 H 1S -0.00004 -0.00003 0.00002 0.00005 0.00012 98 2S -0.00019 -0.00004 0.00017 0.00052 0.00087 99 11 H 1S -0.00011 0.00004 -0.00008 -0.00003 0.00016 100 2S 0.00030 -0.00037 0.00006 -0.00040 0.00042 101 12 H 1S -0.00001 0.00002 -0.00001 -0.00009 0.00010 102 2S -0.00011 0.00006 -0.00027 -0.00006 -0.00003 103 13 H 1S 0.00003 -0.00003 0.00002 0.00005 -0.00012 104 2S 0.00018 -0.00006 0.00017 0.00052 -0.00087 105 14 H 1S 0.00011 0.00003 -0.00008 -0.00003 -0.00016 106 2S -0.00035 -0.00032 0.00006 -0.00040 -0.00042 107 15 C 1S 0.00000 0.00002 0.99307 0.00001 0.00000 108 2S 0.00002 0.00026 0.04855 -0.00060 0.00000 109 2PX -0.00001 -0.00017 -0.00076 -0.00006 0.00000 110 2PY -0.00039 0.00003 0.00000 0.00000 0.00013 111 2PZ -0.00001 -0.00017 -0.00052 -0.00005 0.00000 112 3S -0.00019 -0.00277 -0.01409 0.00255 0.00000 113 3PX 0.00003 0.00050 0.00091 -0.00117 0.00000 114 3PY 0.00104 -0.00007 0.00000 0.00000 0.00010 115 3PZ 0.00003 0.00047 0.00027 -0.00089 0.00000 116 4XX 0.00001 0.00013 -0.00870 0.00008 0.00000 117 4YY 0.00003 0.00044 -0.00878 -0.00001 0.00000 118 4ZZ 0.00001 0.00011 -0.00871 -0.00004 0.00000 119 4XY 0.00018 -0.00001 0.00000 0.00000 0.00000 120 4XZ 0.00001 0.00012 -0.00003 0.00022 0.00000 121 4YZ 0.00017 -0.00001 0.00000 0.00000 0.00002 122 16 C 1S -0.00001 0.00000 -0.00014 0.70219 -0.70235 123 2S -0.00011 0.00024 -0.00042 0.03471 -0.03592 124 2PX -0.00020 0.00016 0.00001 0.00033 -0.00027 125 2PY -0.00009 0.00012 0.00013 0.00018 0.00017 126 2PZ -0.00014 0.00013 0.00001 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0.00006 -0.00636 -0.00607 147 4YY 0.00014 -0.00001 -0.00004 -0.00638 -0.00572 148 4ZZ 0.00007 0.00002 -0.00005 -0.00631 -0.00596 149 4XY -0.00006 -0.00007 0.00004 -0.00008 0.00006 150 4XZ 0.00008 0.00004 0.00016 0.00016 0.00012 151 4YZ -0.00004 -0.00007 0.00000 0.00011 0.00002 152 18 H 1S 0.00001 0.00017 -0.00018 -0.00010 0.00000 153 2S 0.00001 0.00011 0.00246 0.00002 0.00000 154 19 H 1S 0.00001 0.00012 -0.00008 -0.00011 0.00000 155 2S 0.00002 0.00022 0.00274 0.00000 0.00000 156 20 H 1S -0.00004 0.00012 0.00006 -0.00022 0.00016 157 2S 0.00002 0.00011 0.00033 0.00145 -0.00017 158 21 H 1S 0.00006 0.00012 0.00006 -0.00022 -0.00016 159 2S 0.00000 0.00012 0.00033 0.00145 0.00017 160 22 O 1S 0.74805 0.65261 -0.00008 -0.00005 -0.00016 161 2S 0.01933 0.01695 -0.00007 -0.00002 -0.00050 162 2PX -0.00015 -0.00013 -0.00008 0.00008 0.00004 163 2PY 0.00066 0.00056 0.00000 0.00003 -0.00003 164 2PZ -0.00012 -0.00008 -0.00006 0.00006 0.00002 165 3S 0.00996 0.00845 0.00167 0.00070 0.00466 166 3PX 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2PX 0.62542 79 2PY 0.72166 80 2PZ 0.68156 81 3S 0.60320 82 3PX 0.30463 83 3PY 0.25719 84 3PZ 0.25873 85 4XX -0.01401 86 4YY 0.01101 87 4ZZ -0.00501 88 4XY 0.00445 89 4XZ 0.00748 90 4YZ 0.00652 91 7 H 1S 0.53332 92 2S 0.35120 93 8 H 1S 0.53332 94 2S 0.35120 95 9 H 1S 0.53364 96 2S 0.33920 97 10 H 1S 0.52593 98 2S 0.33048 99 11 H 1S 0.52756 100 2S 0.32789 101 12 H 1S 0.53364 102 2S 0.33920 103 13 H 1S 0.52593 104 2S 0.33048 105 14 H 1S 0.52756 106 2S 0.32789 107 15 C 1S 1.99201 108 2S 0.71310 109 2PX 0.70869 110 2PY 0.51736 111 2PZ 0.73271 112 3S 0.47411 113 3PX 0.23614 114 3PY 0.10667 115 3PZ 0.25031 116 4XX 0.01193 117 4YY 0.00118 118 4ZZ 0.01379 119 4XY 0.01803 120 4XZ 0.00776 121 4YZ 0.01627 122 16 C 1S 1.99238 123 2S 0.70395 124 2PX 0.58744 125 2PY 0.75198 126 2PZ 0.65506 127 3S 0.50408 128 3PX 0.23751 129 3PY 0.17144 130 3PZ 0.27955 131 4XX -0.00693 132 4YY 0.00815 133 4ZZ -0.00343 134 4XY 0.01082 135 4XZ 0.01094 136 4YZ 0.01430 137 17 C 1S 1.99238 138 2S 0.70395 139 2PX 0.58744 140 2PY 0.75198 141 2PZ 0.65506 142 3S 0.50408 143 3PX 0.23751 144 3PY 0.17144 145 3PZ 0.27955 146 4XX -0.00693 147 4YY 0.00815 148 4ZZ -0.00343 149 4XY 0.01082 150 4XZ 0.01094 151 4YZ 0.01430 152 18 H 1S 0.53862 153 2S 0.30640 154 19 H 1S 0.53904 155 2S 0.31146 156 20 H 1S 0.53223 157 2S 0.29826 158 21 H 1S 0.53223 159 2S 0.29826 160 22 O 1S 1.99238 161 2S 0.89918 162 2PX 0.93241 163 2PY 0.94933 164 2PZ 1.01547 165 3S 1.02323 166 3PX 0.52033 167 3PY 0.56558 168 3PZ 0.58456 169 4XX 0.00086 170 4YY -0.00162 171 4ZZ -0.00654 172 4XY 0.00754 173 4XZ 0.00382 174 4YZ 0.00628 175 23 O 1S 1.99238 176 2S 0.89918 177 2PX 0.93241 178 2PY 0.94933 179 2PZ 1.01548 180 3S 1.02323 181 3PX 0.52033 182 3PY 0.56557 183 3PZ 0.58456 184 4XX 0.00086 185 4YY -0.00162 186 4ZZ -0.00654 187 4XY 0.00754 188 4XZ 0.00382 189 4YZ 0.00628 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926706 0.551164 -0.044491 -0.030721 -0.021558 0.511366 2 C 0.551164 4.926698 0.511370 -0.021559 -0.030721 -0.044490 3 C -0.044491 0.511370 5.029741 0.375296 -0.035369 -0.023855 4 C -0.030721 -0.021559 0.375296 5.061504 0.339176 -0.035368 5 C -0.021558 -0.030721 -0.035369 0.339176 5.061506 0.375295 6 C 0.511366 -0.044490 -0.023855 -0.035368 0.375295 5.029744 7 H 0.368704 -0.050673 0.006255 -0.000188 0.005456 -0.053714 8 H -0.050674 0.368705 -0.053714 0.005456 -0.000188 0.006255 9 H 0.007152 -0.041430 0.363142 -0.050000 0.005444 0.000206 10 H 0.002114 -0.006113 -0.038348 0.372525 -0.032923 0.002049 11 H 0.003918 0.000943 0.001753 -0.030481 0.352022 -0.034007 12 H -0.041430 0.007152 0.000206 0.005444 -0.050000 0.363142 13 H -0.006113 0.002114 0.002049 -0.032922 0.372524 -0.038348 14 H 0.000943 0.003918 -0.034007 0.352022 -0.030481 0.001752 15 C -0.000148 -0.000148 0.000315 -0.000420 -0.000420 0.000315 16 C -0.034453 -0.033000 -0.011951 -0.018636 -0.009654 0.159135 17 C -0.033000 -0.034451 0.159132 -0.009653 -0.018636 -0.011951 18 H 0.000013 0.000013 -0.000132 0.000098 0.000098 -0.000132 19 H -0.000070 -0.000070 0.000908 0.000555 0.000555 0.000909 20 H -0.006345 0.002520 0.001796 0.000292 0.001368 -0.031330 21 H 0.002521 -0.006345 -0.031329 0.001368 0.000292 0.001796 22 O 0.000993 0.001072 -0.021075 -0.007169 0.001087 -0.000631 23 O 0.001072 0.000993 -0.000631 0.001087 -0.007169 -0.021075 7 8 9 10 11 12 1 C 0.368704 -0.050674 0.007152 0.002114 0.003918 -0.041430 2 C -0.050673 0.368705 -0.041430 -0.006113 0.000943 0.007152 3 C 0.006255 -0.053714 0.363142 -0.038348 0.001753 0.000206 4 C -0.000188 0.005456 -0.050000 0.372525 -0.030481 0.005444 5 C 0.005456 -0.000188 0.005444 -0.032923 0.352022 -0.050000 6 C -0.053714 0.006255 0.000206 0.002049 -0.034007 0.363142 7 H 0.622241 -0.007451 -0.000136 0.000006 -0.000192 -0.007466 8 H -0.007451 0.622241 -0.007466 -0.000043 0.000016 -0.000136 9 H -0.000136 -0.007466 0.610285 -0.000811 -0.000175 -0.000004 10 H 0.000006 -0.000043 -0.000811 0.604326 0.004663 -0.000125 11 H -0.000192 0.000016 -0.000175 0.004663 0.608710 -0.000702 12 H -0.007466 -0.000136 -0.000004 -0.000125 -0.000702 0.610285 13 H -0.000043 0.000006 -0.000125 -0.013179 -0.040774 -0.000811 14 H 0.000016 -0.000192 -0.000702 -0.040774 -0.014024 -0.000175 15 C 0.000000 0.000000 -0.000094 -0.000022 -0.000779 -0.000094 16 C 0.001182 -0.000002 0.001869 0.000377 -0.012454 -0.014280 17 C -0.000002 0.001182 -0.014279 0.002674 0.001400 0.001870 18 H 0.000000 0.000000 0.000001 -0.000002 0.000316 0.000001 19 H 0.000000 0.000000 0.000011 0.000046 -0.001633 0.000011 20 H 0.000553 0.000003 -0.000049 0.000006 0.000687 -0.001371 21 H 0.000003 0.000553 -0.001370 -0.000098 -0.000069 -0.000049 22 O 0.000002 -0.000032 0.001400 0.000097 -0.000047 -0.000023 23 O -0.000032 0.000002 -0.000023 -0.000035 0.016357 0.001400 13 14 15 16 17 18 1 C -0.006113 0.000943 -0.000148 -0.034453 -0.033000 0.000013 2 C 0.002114 0.003918 -0.000148 -0.033000 -0.034451 0.000013 3 C 0.002049 -0.034007 0.000315 -0.011951 0.159132 -0.000132 4 C -0.032922 0.352022 -0.000420 -0.018636 -0.009653 0.000098 5 C 0.372524 -0.030481 -0.000420 -0.009654 -0.018636 0.000098 6 C -0.038348 0.001752 0.000315 0.159135 -0.011951 -0.000132 7 H -0.000043 0.000016 0.000000 0.001182 -0.000002 0.000000 8 H 0.000006 -0.000192 0.000000 -0.000002 0.001182 0.000000 9 H -0.000125 -0.000702 -0.000094 0.001869 -0.014279 0.000001 10 H -0.013179 -0.040774 -0.000022 0.000377 0.002674 -0.000002 11 H -0.040774 -0.014024 -0.000779 -0.012454 0.001400 0.000316 12 H -0.000811 -0.000175 -0.000094 -0.014280 0.001870 0.000001 13 H 0.604326 0.004663 -0.000022 0.002675 0.000377 -0.000002 14 H 0.004663 0.608710 -0.000779 0.001400 -0.012454 0.000316 15 C -0.000022 -0.000779 4.680547 -0.052125 -0.052125 0.364829 16 C 0.002675 0.001400 -0.052125 4.956491 0.452969 0.003054 17 C 0.000377 -0.012454 -0.052125 0.452969 4.956489 0.003054 18 H -0.000002 0.000316 0.364829 0.003054 0.003054 0.610365 19 H 0.000046 -0.001633 0.357228 0.005197 0.005197 -0.062045 20 H -0.000098 -0.000069 0.005572 0.382446 -0.039910 0.000111 21 H 0.000006 0.000687 0.005572 -0.039910 0.382446 0.000111 22 O -0.000035 0.016357 0.246435 -0.032244 0.209165 -0.037523 23 O 0.000097 -0.000047 0.246436 0.209164 -0.032244 -0.037523 19 20 21 22 23 1 C -0.000070 -0.006345 0.002521 0.000993 0.001072 2 C -0.000070 0.002520 -0.006345 0.001072 0.000993 3 C 0.000908 0.001796 -0.031329 -0.021075 -0.000631 4 C 0.000555 0.000292 0.001368 -0.007169 0.001087 5 C 0.000555 0.001368 0.000292 0.001087 -0.007169 6 C 0.000909 -0.031330 0.001796 -0.000631 -0.021075 7 H 0.000000 0.000553 0.000003 0.000002 -0.000032 8 H 0.000000 0.000003 0.000553 -0.000032 0.000002 9 H 0.000011 -0.000049 -0.001370 0.001400 -0.000023 10 H 0.000046 0.000006 -0.000098 0.000097 -0.000035 11 H -0.001633 0.000687 -0.000069 -0.000047 0.016357 12 H 0.000011 -0.001371 -0.000049 -0.000023 0.001400 13 H 0.000046 -0.000098 0.000006 -0.000035 0.000097 14 H -0.001633 -0.000069 0.000687 0.016357 -0.000047 15 C 0.357228 0.005572 0.005572 0.246435 0.246436 16 C 0.005197 0.382446 -0.039910 -0.032244 0.209164 17 C 0.005197 -0.039910 0.382446 0.209165 -0.032244 18 H -0.062045 0.000111 0.000111 -0.037523 -0.037523 19 H 0.641499 -0.000368 -0.000368 -0.047736 -0.047736 20 H -0.000368 0.551259 -0.001043 0.002415 -0.037954 21 H -0.000368 -0.001043 0.551257 -0.037954 0.002415 22 O -0.047736 0.002415 -0.037954 8.238490 -0.040235 23 O -0.047736 -0.037954 0.002415 -0.040235 8.238492 Mulliken charges: 1 1 C -0.107662 2 C -0.107662 3 C -0.157060 4 C -0.277705 5 C -0.277704 6 C -0.157061 7 H 0.115478 8 H 0.115479 9 H 0.127154 10 H 0.143589 11 H 0.144554 12 H 0.127154 13 H 0.143588 14 H 0.144554 15 C 0.199926 16 C 0.082749 17 C 0.082751 18 H 0.154982 19 H 0.149495 20 H 0.169510 21 H 0.169510 22 O -0.492808 23 O -0.492809 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007816 2 C 0.007817 3 C -0.029906 4 C 0.010437 5 C 0.010438 6 C -0.029906 15 C 0.504403 16 C 0.252259 17 C 0.252261 22 O -0.492808 23 O -0.492809 APT charges: 1 1 C -0.089472 2 C -0.089463 3 C 0.126353 4 C 0.070151 5 C 0.070151 6 C 0.126360 7 H 0.000871 8 H 0.000871 9 H -0.026362 10 H -0.043251 11 H -0.020195 12 H -0.026362 13 H -0.043251 14 H -0.020195 15 C 0.763165 16 C 0.317798 17 C 0.317803 18 H -0.071603 19 H -0.055129 20 H 0.002166 21 H 0.002167 22 O -0.656289 23 O -0.656283 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.088601 2 C -0.088592 3 C 0.099990 4 C 0.006705 5 C 0.006705 6 C 0.099997 15 C 0.636433 16 C 0.319964 17 C 0.319970 22 O -0.656289 23 O -0.656283 Electronic spatial extent (au): = 1390.8462 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3102 Y= 0.0000 Z= -0.2098 Tot= 0.3745 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8582 YY= -66.1587 ZZ= -61.7282 XY= 0.0000 XZ= 2.6011 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2765 YY= -1.5770 ZZ= 2.8535 XY= 0.0000 XZ= 2.6011 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.8790 YYY= 0.0001 ZZZ= -2.9506 XYY= -5.2689 XXY= -0.0001 XXZ= 1.4964 XZZ= 3.9427 YZZ= -0.0001 YYZ= -5.0906 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5939 YYYY= -454.7191 ZZZZ= -407.1518 XXXY= -0.0002 XXXZ= 19.5298 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.3718 ZZZY= 0.0002 XXYY= -253.5496 XXZZ= -216.4320 YYZZ= -137.9513 XXYZ= -0.0001 YYXZ= 3.5034 ZZXY= 0.0000 N-N= 6.604917685853D+02 E-N=-2.486037478489D+03 KE= 4.958094697005D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170434 29.026808 2 O -19.170430 29.026991 3 O -10.293254 15.889667 4 O -10.241240 15.882510 5 O -10.240713 15.893946 6 O -10.188199 15.891620 7 O -10.188175 15.884866 8 O -10.180508 15.882655 9 O -10.180311 15.889292 10 O -10.166793 15.876189 11 O -10.166281 15.886106 12 O -1.088071 2.283556 13 O -0.999382 2.767634 14 O -0.835083 1.394708 15 O -0.760559 1.677532 16 O -0.734136 1.497486 17 O -0.732313 1.513679 18 O -0.641315 1.900752 19 O -0.612376 1.610847 20 O -0.599429 1.542404 21 O -0.587122 1.401538 22 O -0.527543 1.247141 23 O -0.511451 1.103895 24 O -0.493561 1.049554 25 O -0.470952 1.359543 26 O -0.443155 1.027669 27 O -0.442928 1.608621 28 O -0.434991 1.690131 29 O -0.406475 1.392589 30 O -0.399566 1.219053 31 O -0.388388 1.811946 32 O -0.385878 1.223204 33 O -0.372177 1.422843 34 O -0.355790 1.385026 35 O -0.347157 2.473931 36 O -0.324461 1.482228 37 O -0.317521 1.405704 38 O -0.313655 1.774068 39 O -0.279437 1.502706 40 O -0.202593 1.352086 41 O -0.183880 1.752010 42 V 0.000731 1.510763 43 V 0.017749 1.637697 44 V 0.080534 0.954768 45 V 0.107048 1.041246 46 V 0.113917 1.991220 47 V 0.120985 0.961818 48 V 0.125972 1.514193 49 V 0.132782 1.334278 50 V 0.144512 1.274016 51 V 0.146386 1.254235 52 V 0.164472 1.925091 53 V 0.168395 1.646627 54 V 0.175844 1.299164 55 V 0.191582 1.262885 56 V 0.192288 1.997605 57 V 0.203077 1.233099 58 V 0.228769 1.228856 59 V 0.235372 1.167257 60 V 0.242939 1.427160 61 V 0.252971 1.464723 62 V 0.309582 1.689254 63 V 0.313849 1.508018 64 V 0.327890 1.919293 65 V 0.358490 2.545212 66 V 0.437473 1.981459 67 V 0.471550 1.808780 68 V 0.475912 1.813614 69 V 0.493246 1.677266 70 V 0.513319 2.067474 71 V 0.522678 1.954708 72 V 0.542353 2.476003 73 V 0.544418 1.920812 74 V 0.552829 1.951768 75 V 0.561825 2.277049 76 V 0.574673 2.142345 77 V 0.605497 2.269688 78 V 0.618993 1.980535 79 V 0.636774 1.989857 80 V 0.646223 2.490642 81 V 0.677816 2.473509 82 V 0.688272 2.500656 83 V 0.708620 2.479219 84 V 0.722638 2.480996 85 V 0.745059 2.569233 86 V 0.771356 2.526664 87 V 0.778572 2.228518 88 V 0.801057 2.668554 89 V 0.807654 2.458871 90 V 0.816149 2.575254 91 V 0.834044 2.514409 92 V 0.850861 2.703797 93 V 0.851668 2.261029 94 V 0.856990 2.778657 95 V 0.881761 2.806132 96 V 0.882715 2.627004 97 V 0.888650 2.727620 98 V 0.893906 2.460821 99 V 0.896014 2.577730 100 V 0.914003 2.683320 101 V 0.924715 2.584028 102 V 0.941921 2.582430 103 V 0.952606 2.695568 104 V 1.007923 2.239704 105 V 1.014822 2.432066 106 V 1.026738 2.835744 107 V 1.038011 2.336691 108 V 1.097701 3.176118 109 V 1.098684 2.941539 110 V 1.129618 2.461305 111 V 1.187416 2.701344 112 V 1.188659 3.037364 113 V 1.223283 2.411655 114 V 1.236775 2.496423 115 V 1.281794 2.619747 116 V 1.292345 2.575683 117 V 1.378409 2.658460 118 V 1.379649 2.833259 119 V 1.428281 2.612368 120 V 1.444481 2.590143 121 V 1.450998 2.632998 122 V 1.482592 2.611939 123 V 1.502798 2.854289 124 V 1.518731 2.815053 125 V 1.531067 2.760489 126 V 1.622116 2.793475 127 V 1.647104 2.765030 128 V 1.665566 2.877732 129 V 1.713884 2.911177 130 V 1.736641 2.905677 131 V 1.771979 2.929487 132 V 1.775581 3.074896 133 V 1.795623 3.099251 134 V 1.855935 3.224038 135 V 1.862781 3.107641 136 V 1.899401 3.317364 137 V 1.915605 3.229688 138 V 1.931433 3.860309 139 V 1.969223 3.391387 140 V 1.987792 3.402580 141 V 1.993948 3.617263 142 V 2.005369 3.415493 143 V 2.027547 3.666201 144 V 2.032408 3.533178 145 V 2.057482 3.452221 146 V 2.104198 3.470984 147 V 2.128637 3.540910 148 V 2.158757 3.709492 149 V 2.163800 3.695911 150 V 2.218040 3.479225 151 V 2.240131 3.498000 152 V 2.258265 3.596302 153 V 2.270199 3.522947 154 V 2.304358 3.965374 155 V 2.314271 3.629654 156 V 2.320756 3.612406 157 V 2.385423 3.744550 158 V 2.409832 3.825988 159 V 2.411500 3.714469 160 V 2.445120 3.898517 161 V 2.457689 3.856373 162 V 2.484085 3.901024 163 V 2.525437 3.951433 164 V 2.547631 4.030077 165 V 2.595622 4.300137 166 V 2.629205 4.423014 167 V 2.673310 4.227668 168 V 2.691278 4.250896 169 V 2.698566 4.367724 170 V 2.704139 4.335426 171 V 2.737012 4.261352 172 V 2.756534 4.301617 173 V 2.834011 4.415765 174 V 2.849196 4.641358 175 V 2.859954 4.635448 176 V 2.945394 4.770590 177 V 3.118527 4.888272 178 V 3.142385 4.867320 179 V 4.014549 10.856279 180 V 4.145375 10.684769 181 V 4.149622 10.153381 182 V 4.251755 10.325599 183 V 4.276319 10.302871 184 V 4.373832 10.564949 185 V 4.412380 10.414668 186 V 4.467997 10.422239 187 V 4.512072 10.458679 188 V 4.677917 10.784282 189 V 4.941003 11.865062 Total kinetic energy from orbitals= 4.958094697005D+02 Exact polarizability: 116.238 0.000 95.509 4.077 0.000 85.471 Approx polarizability: 194.525 0.000 175.145 1.191 0.000 128.425 Calling FoFJK, ICntrl= 100127 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 0.018764303 0.018678749 0.000426705 2 6 0.018763611 -0.018679663 0.000426993 3 6 -0.019808756 -0.001093857 -0.007027830 4 6 -0.000891951 0.008982968 0.012539668 5 6 -0.000891566 -0.008983428 0.012540019 6 6 -0.019807615 0.001094965 -0.007028112 7 1 -0.000352870 -0.000821978 -0.002242588 8 1 -0.000352509 0.000822181 -0.002242956 9 1 0.004469316 0.000258264 0.000203839 10 1 -0.004648271 -0.001710940 -0.004546070 11 1 0.008483238 0.000239732 -0.003087649 12 1 0.004468928 -0.000258446 0.000203739 13 1 -0.004648354 0.001711035 -0.004546245 14 1 0.008483497 -0.000239572 -0.003087883 15 6 0.021048953 0.000000012 -0.021553017 16 6 -0.001343001 -0.021233687 0.022366832 17 6 -0.001342831 0.021233384 0.022367074 18 1 -0.000673969 0.000000023 0.008315542 19 1 -0.007453225 -0.000000085 -0.001846150 20 1 -0.003594637 0.005364234 -0.009562397 21 1 -0.003594390 -0.005363997 -0.009562714 22 8 -0.007539209 -0.017449589 -0.001528161 23 8 -0.007538693 0.017449696 -0.001528639 ------------------------------------------------------------------- Cartesian Forces: Max 0.022367074 RMS 0.010077052 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015322035 RMS 0.003644932 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04347 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01351 0.01369 0.01494 0.01591 Eigenvalues --- 0.01864 0.01977 0.02291 0.02366 0.02510 Eigenvalues --- 0.02913 0.03108 0.03317 0.03321 0.03727 Eigenvalues --- 0.04193 0.04291 0.04731 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06465 Eigenvalues --- 0.08244 0.08438 0.08848 0.09479 0.11215 Eigenvalues --- 0.11795 0.12189 0.12733 0.15493 0.16232 Eigenvalues --- 0.16925 0.18887 0.23094 0.23916 0.25539 Eigenvalues --- 0.26083 0.27579 0.28273 0.29850 0.30386 Eigenvalues --- 0.31019 0.32082 0.33255 0.33973 0.35163 Eigenvalues --- 0.35183 0.36042 0.36146 0.38802 0.38926 Eigenvalues --- 0.40717 0.40996 0.43346 Eigenvectors required to have negative eigenvalues: R16 R8 D89 D91 D95 1 0.55206 0.55205 0.18644 -0.18644 -0.13882 D98 R23 D87 D85 D8 1 0.13882 -0.13839 0.11768 -0.11768 0.11476 RFO step: Lambda0=4.432396157D-03 Lambda=-1.42239918D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.696 Iteration 1 RMS(Cart)= 0.03191268 RMS(Int)= 0.00050422 Iteration 2 RMS(Cart)= 0.00052614 RMS(Int)= 0.00021435 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65757 -0.01365 0.00000 -0.00166 -0.00219 2.65539 R2 2.62797 0.01532 0.00000 -0.00358 -0.00383 2.62415 R3 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R4 2.62797 0.01532 0.00000 -0.00358 -0.00383 2.62414 R5 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R6 2.84863 0.00304 0.00000 0.00834 0.00847 2.85710 R7 2.05901 -0.00042 0.00000 -0.00086 -0.00086 2.05815 R8 4.05250 0.00079 0.00000 0.17510 0.17527 4.22777 R9 2.91200 0.00339 0.00000 0.02077 0.02069 2.93270 R10 2.09784 -0.00669 0.00000 -0.01456 -0.01456 2.08327 R11 2.09494 -0.00749 0.00000 -0.01618 -0.01603 2.07891 R12 2.84864 0.00304 0.00000 0.00834 0.00847 2.85710 R13 2.09494 -0.00749 0.00000 -0.01618 -0.01603 2.07891 R14 2.09784 -0.00670 0.00000 -0.01457 -0.01457 2.08327 R15 2.05900 -0.00042 0.00000 -0.00086 -0.00086 2.05815 R16 4.05246 0.00079 0.00000 0.17511 0.17528 4.22774 R17 4.29193 0.00202 0.00000 0.05762 0.05769 4.34962 R18 4.29192 0.00202 0.00000 0.05762 0.05769 4.34961 R19 2.07528 -0.00199 0.00000 0.00038 0.00038 2.07566 R20 2.07410 -0.00233 0.00000 -0.00114 -0.00142 2.07268 R21 2.74458 -0.01321 0.00000 -0.03748 -0.03753 2.70706 R22 2.74458 -0.01321 0.00000 -0.03748 -0.03752 2.70706 R23 2.64724 0.00406 0.00000 -0.01757 -0.01702 2.63022 R24 2.02848 0.00229 0.00000 0.00378 0.00378 2.03226 R25 2.66901 -0.00857 0.00000 -0.02611 -0.02631 2.64271 R26 2.02848 0.00229 0.00000 0.00378 0.00378 2.03226 R27 2.66901 -0.00857 0.00000 -0.02611 -0.02630 2.64271 A1 2.05849 -0.00022 0.00000 0.00588 0.00565 2.06414 A2 2.09698 -0.00005 0.00000 -0.00221 -0.00236 2.09462 A3 2.11454 -0.00009 0.00000 -0.00848 -0.00857 2.10598 A4 2.05849 -0.00022 0.00000 0.00588 0.00565 2.06414 A5 2.09698 -0.00005 0.00000 -0.00221 -0.00236 2.09462 A6 2.11454 -0.00009 0.00000 -0.00848 -0.00857 2.10598 A7 2.09765 -0.00051 0.00000 0.00063 0.00113 2.09878 A8 2.10636 -0.00134 0.00000 -0.01237 -0.01279 2.09357 A9 1.66901 0.00668 0.00000 0.03129 0.03106 1.70008 A10 2.00368 0.00024 0.00000 0.01006 0.01000 2.01369 A11 1.69711 -0.00309 0.00000 -0.03397 -0.03403 1.66307 A12 1.71089 0.00004 0.00000 0.00502 0.00552 1.71642 A13 1.96886 -0.00115 0.00000 -0.00094 -0.00130 1.96756 A14 1.88375 0.00038 0.00000 -0.00509 -0.00513 1.87862 A15 1.91820 -0.00015 0.00000 0.00339 0.00377 1.92198 A16 1.91228 0.00039 0.00000 -0.00331 -0.00303 1.90926 A17 1.93015 0.00093 0.00000 0.00724 0.00706 1.93721 A18 1.84595 -0.00035 0.00000 -0.00170 -0.00183 1.84412 A19 1.96886 -0.00115 0.00000 -0.00094 -0.00130 1.96756 A20 1.93016 0.00093 0.00000 0.00724 0.00706 1.93721 A21 1.91228 0.00039 0.00000 -0.00331 -0.00303 1.90926 A22 1.91820 -0.00015 0.00000 0.00339 0.00378 1.92197 A23 1.88375 0.00038 0.00000 -0.00509 -0.00513 1.87862 A24 1.84595 -0.00035 0.00000 -0.00170 -0.00183 1.84412 A25 2.09765 -0.00051 0.00000 0.00063 0.00113 2.09878 A26 2.10636 -0.00134 0.00000 -0.01237 -0.01279 2.09357 A27 1.66902 0.00668 0.00000 0.03129 0.03106 1.70009 A28 2.00368 0.00024 0.00000 0.01006 0.01000 2.01369 A29 1.69712 -0.00309 0.00000 -0.03397 -0.03404 1.66308 A30 1.71090 0.00004 0.00000 0.00502 0.00552 1.71642 A31 2.14659 -0.00067 0.00000 0.00472 0.00485 2.15145 A32 2.14660 -0.00067 0.00000 0.00471 0.00485 2.15145 A33 2.02283 -0.00537 0.00000 -0.05675 -0.05655 1.96628 A34 1.88855 0.00115 0.00000 0.01768 0.01732 1.90587 A35 1.88855 0.00115 0.00000 0.01768 0.01732 1.90587 A36 1.89787 -0.00031 0.00000 0.00782 0.00758 1.90546 A37 1.89787 -0.00031 0.00000 0.00782 0.00758 1.90546 A38 1.86179 0.00452 0.00000 0.01074 0.01080 1.87259 A39 1.88090 -0.00063 0.00000 -0.00868 -0.00863 1.87227 A40 1.53290 0.00303 0.00000 0.00498 0.00432 1.53722 A41 1.79125 0.00538 0.00000 0.01993 0.01978 1.81103 A42 2.30117 -0.00510 0.00000 -0.03761 -0.03740 2.26377 A43 1.90598 -0.00242 0.00000 -0.00154 -0.00170 1.90428 A44 1.94096 0.00391 0.00000 0.03389 0.03379 1.97474 A45 1.88089 -0.00063 0.00000 -0.00868 -0.00863 1.87226 A46 1.53289 0.00303 0.00000 0.00498 0.00432 1.53721 A47 1.79125 0.00538 0.00000 0.01993 0.01978 1.81103 A48 2.30118 -0.00510 0.00000 -0.03761 -0.03740 2.26378 A49 1.90599 -0.00242 0.00000 -0.00154 -0.00170 1.90429 A50 1.94096 0.00391 0.00000 0.03389 0.03379 1.97475 A51 1.07246 -0.00008 0.00000 -0.00572 -0.00590 1.06655 A52 1.81213 -0.00011 0.00000 -0.00101 -0.00102 1.81110 A53 1.81213 -0.00011 0.00000 -0.00101 -0.00103 1.81111 A54 1.87452 0.00011 0.00000 -0.00452 -0.00452 1.87000 A55 1.87452 0.00011 0.00000 -0.00452 -0.00452 1.87000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.96997 0.00234 0.00000 0.03189 0.03216 -2.93781 D3 2.96997 -0.00234 0.00000 -0.03189 -0.03216 2.93781 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.61603 -0.00369 0.00000 0.00946 0.00928 -0.60675 D6 2.95427 0.00061 0.00000 0.01160 0.01130 2.96558 D7 1.15998 -0.00334 0.00000 -0.01118 -0.01149 1.14849 D8 2.69900 -0.00134 0.00000 0.04102 0.04101 2.74000 D9 -0.01388 0.00297 0.00000 0.04316 0.04303 0.02915 D10 -1.80818 -0.00098 0.00000 0.02038 0.02024 -1.78794 D11 0.61602 0.00369 0.00000 -0.00946 -0.00928 0.60675 D12 -2.95426 -0.00061 0.00000 -0.01160 -0.01131 -2.96557 D13 -1.15997 0.00334 0.00000 0.01118 0.01149 -1.14849 D14 -2.69900 0.00134 0.00000 -0.04102 -0.04100 -2.74001 D15 0.01390 -0.00297 0.00000 -0.04317 -0.04304 -0.02914 D16 1.80818 0.00098 0.00000 -0.02038 -0.02024 1.78794 D17 -0.58683 -0.00322 0.00000 0.01122 0.01104 -0.57579 D18 1.52837 -0.00320 0.00000 0.00297 0.00294 1.53131 D19 -2.74961 -0.00349 0.00000 -0.00007 -0.00008 -2.74969 D20 2.95953 0.00120 0.00000 0.01837 0.01822 2.97775 D21 -1.20845 0.00123 0.00000 0.01012 0.01012 -1.19834 D22 0.79675 0.00094 0.00000 0.00708 0.00710 0.80385 D23 1.17332 0.00265 0.00000 0.02740 0.02698 1.20030 D24 -2.99466 0.00267 0.00000 0.01916 0.01888 -2.97579 D25 -0.98946 0.00238 0.00000 0.01612 0.01586 -0.97359 D26 1.01689 -0.00249 0.00000 -0.01742 -0.01717 0.99972 D27 -1.31391 0.00195 0.00000 0.02336 0.02343 -1.29048 D28 3.02752 -0.00299 0.00000 -0.01345 -0.01351 3.01402 D29 -1.10290 -0.00276 0.00000 -0.01804 -0.01765 -1.12055 D30 2.84949 0.00168 0.00000 0.02274 0.02294 2.87244 D31 0.90774 -0.00326 0.00000 -0.01408 -0.01399 0.89375 D32 -3.13482 -0.00234 0.00000 -0.02199 -0.02168 3.12669 D33 0.81758 0.00211 0.00000 0.01879 0.01891 0.83649 D34 -1.12418 -0.00284 0.00000 -0.01803 -0.01802 -1.14220 D35 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.15618 0.00034 0.00000 -0.00920 -0.00935 -2.16552 D37 2.09891 -0.00001 0.00000 -0.00937 -0.00942 2.08949 D38 -2.09892 0.00001 0.00000 0.00937 0.00942 -2.08950 D39 2.02810 0.00035 0.00000 0.00017 0.00007 2.02817 D40 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D41 2.15617 -0.00034 0.00000 0.00920 0.00935 2.16552 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 -2.02811 -0.00035 0.00000 -0.00017 -0.00007 -2.02818 D44 1.72178 -0.00041 0.00000 0.02539 0.02541 1.74719 D45 -0.46336 0.00052 0.00000 0.01904 0.01930 -0.44406 D46 -2.53228 -0.00023 0.00000 0.02017 0.02026 -2.51202 D47 0.58684 0.00322 0.00000 -0.01122 -0.01104 0.57580 D48 -2.95954 -0.00120 0.00000 -0.01836 -0.01822 -2.97775 D49 -1.17332 -0.00265 0.00000 -0.02740 -0.02698 -1.20030 D50 2.74962 0.00349 0.00000 0.00006 0.00008 2.74969 D51 -0.79676 -0.00094 0.00000 -0.00708 -0.00710 -0.80386 D52 0.98946 -0.00238 0.00000 -0.01612 -0.01586 0.97359 D53 -1.52836 0.00320 0.00000 -0.00297 -0.00294 -1.53130 D54 1.20844 -0.00123 0.00000 -0.01011 -0.01011 1.19833 D55 2.99466 -0.00267 0.00000 -0.01915 -0.01887 2.97578 D56 0.46336 -0.00052 0.00000 -0.01904 -0.01930 0.44407 D57 -1.72178 0.00041 0.00000 -0.02539 -0.02541 -1.74718 D58 2.53228 0.00023 0.00000 -0.02017 -0.02026 2.51202 D59 -1.01688 0.00249 0.00000 0.01742 0.01717 -0.99971 D60 1.31391 -0.00196 0.00000 -0.02336 -0.02343 1.29049 D61 -3.02752 0.00299 0.00000 0.01345 0.01351 -3.01401 D62 1.10290 0.00276 0.00000 0.01805 0.01765 1.12055 D63 -2.84949 -0.00168 0.00000 -0.02274 -0.02294 -2.87244 D64 -0.90774 0.00326 0.00000 0.01408 0.01399 -0.89375 D65 3.13482 0.00233 0.00000 0.02199 0.02168 -3.12668 D66 -0.81757 -0.00211 0.00000 -0.01879 -0.01891 -0.83649 D67 1.12418 0.00284 0.00000 0.01802 0.01802 1.14220 D68 -0.50834 0.00079 0.00000 0.02370 0.02383 -0.48450 D69 1.20927 0.00071 0.00000 0.02209 0.02219 1.23146 D70 0.50833 -0.00079 0.00000 -0.02370 -0.02383 0.48450 D71 -1.20926 -0.00071 0.00000 -0.02210 -0.02219 -1.23146 D72 2.58753 0.00006 0.00000 0.00313 0.00323 2.59076 D73 -2.58753 -0.00006 0.00000 -0.00313 -0.00323 -2.59076 D74 -1.56450 -0.00246 0.00000 -0.00747 -0.00742 -1.57192 D75 -0.45637 -0.00257 0.00000 -0.01373 -0.01387 -0.47025 D76 0.45637 0.00257 0.00000 0.01373 0.01387 0.47024 D77 1.56449 0.00246 0.00000 0.00747 0.00742 1.57191 D78 -2.08566 -0.00575 0.00000 -0.05532 -0.05564 -2.14130 D79 1.98680 0.00038 0.00000 -0.00156 -0.00165 1.98515 D80 -0.05722 -0.00152 0.00000 -0.02046 -0.02050 -0.07772 D81 2.08566 0.00575 0.00000 0.05532 0.05564 2.14130 D82 -1.98680 -0.00038 0.00000 0.00156 0.00165 -1.98515 D83 0.05722 0.00152 0.00000 0.02046 0.02050 0.07772 D84 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D85 1.80653 0.00098 0.00000 -0.02193 -0.02162 1.78491 D86 -1.93347 -0.00478 0.00000 -0.01811 -0.01786 -1.95133 D87 -1.80655 -0.00098 0.00000 0.02193 0.02162 -1.78493 D88 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D89 2.54316 -0.00576 0.00000 0.00382 0.00376 2.54693 D90 1.93347 0.00478 0.00000 0.01811 0.01786 1.95133 D91 -2.54318 0.00576 0.00000 -0.00382 -0.00376 -2.54694 D92 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D93 1.95621 0.00009 0.00000 -0.01348 -0.01345 1.94276 D94 -0.03617 -0.00082 0.00000 -0.01264 -0.01256 -0.04873 D95 -2.71084 0.00651 0.00000 0.00814 0.00839 -2.70246 D96 -1.95621 -0.00009 0.00000 0.01348 0.01345 -1.94276 D97 0.03617 0.00082 0.00000 0.01264 0.01256 0.04872 D98 2.71086 -0.00651 0.00000 -0.00814 -0.00839 2.70247 Item Value Threshold Converged? Maximum Force 0.015322 0.000450 NO RMS Force 0.003645 0.000300 NO Maximum Displacement 0.121703 0.001800 NO RMS Displacement 0.031915 0.001200 NO Predicted change in Energy=-4.920759D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.507123 0.447264 0.024661 2 6 0 -1.507118 1.852435 0.024657 3 6 0 -2.444464 2.510066 0.810290 4 6 0 -2.869669 1.925819 2.138347 5 6 0 -2.869673 0.373903 2.138352 6 6 0 -2.444477 -0.210355 0.810296 7 1 0 -0.922902 -0.096576 -0.713602 8 1 0 -0.922894 2.396266 -0.713611 9 1 0 -2.580461 3.585878 0.708661 10 1 0 -2.166771 2.291861 2.904689 11 1 0 -3.855366 -0.020232 2.426998 12 1 0 -2.580476 -1.286167 0.708678 13 1 0 -2.166773 0.007861 2.904692 14 1 0 -3.855361 2.319961 2.426987 15 6 0 -5.963766 1.149862 1.052902 16 6 0 -4.269114 0.453925 -0.300834 17 6 0 -4.269114 1.845777 -0.300845 18 1 0 -7.024998 1.149862 0.769609 19 1 0 -5.816559 1.149870 2.139796 20 1 0 -3.998782 -0.233098 -1.082796 21 1 0 -3.998771 2.532791 -1.082809 22 8 0 -5.326416 2.303557 0.491771 23 8 0 -5.326420 -0.003842 0.491787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405172 0.000000 3 C 2.398118 1.388638 0.000000 4 C 2.917246 2.515873 1.511913 0.000000 5 C 2.515872 2.917245 2.551027 1.551915 0.000000 6 C 1.388638 2.398119 2.720420 2.551028 1.511913 7 H 1.087248 2.164482 3.381121 4.001700 3.484955 8 H 2.164481 1.087248 2.156478 3.484956 4.001699 9 H 3.386858 2.150523 1.089126 2.209851 3.527668 10 H 3.483136 2.987109 2.123966 1.102421 2.181721 11 H 3.391757 3.846088 3.317649 2.200462 1.100113 12 H 2.150523 3.386858 3.800028 3.527668 2.209850 13 H 2.987104 3.483131 3.274852 2.181721 1.102421 14 H 3.846087 3.391757 2.154177 1.100113 2.200461 15 C 4.627374 4.627376 3.780808 3.369531 3.369529 16 C 2.781112 3.112940 2.965074 3.174039 2.813266 17 C 3.112939 2.781118 2.237241 2.813274 3.174040 18 H 5.612088 5.612090 4.778399 4.443232 4.443230 19 H 4.851669 4.851669 3.871530 3.047336 3.047337 20 H 2.810287 3.432825 3.677584 4.038759 3.466861 21 H 3.432816 2.810285 2.449533 3.466862 4.038754 22 O 4.272121 3.874112 2.906846 2.981528 3.531343 23 O 3.874110 4.272123 3.837557 3.531342 2.981522 6 7 8 9 10 6 C 0.000000 7 H 2.156479 0.000000 8 H 3.381121 2.492842 0.000000 9 H 3.800026 4.281449 2.487079 0.000000 10 H 3.274856 4.510418 3.827561 2.582278 0.000000 11 H 2.154177 4.297504 4.929734 4.193100 2.902640 12 H 1.089126 2.487078 4.281448 4.872045 4.218519 13 H 2.123966 3.827555 4.510413 4.218518 2.283999 14 H 3.317646 4.929733 4.297503 2.486073 1.755086 15 C 3.780799 5.484930 5.484932 4.183231 4.376123 16 C 2.237225 3.416220 3.891048 3.698616 4.251263 17 C 2.965065 3.891046 3.416226 2.626518 3.859311 18 H 4.778390 6.402272 6.402275 5.068707 5.428176 19 H 3.871527 5.800292 5.800292 4.295883 3.900021 20 H 2.449526 3.100964 4.063365 4.450340 5.062777 21 H 3.677571 4.063355 3.100962 2.515941 4.394817 22 O 3.837549 5.157955 4.566459 3.038364 3.975635 23 O 2.906835 4.566457 5.157958 4.524755 4.590831 11 12 13 14 15 11 H 0.000000 12 H 2.486073 0.000000 13 H 1.755086 2.582274 0.000000 14 H 2.340193 4.193099 2.902643 0.000000 15 C 2.775359 4.183227 4.376123 2.775358 0.000000 16 C 2.799479 2.626506 3.859302 3.330809 2.277889 17 C 3.330811 3.698610 4.251263 2.799483 2.277888 18 H 3.763327 5.068701 5.428176 3.763327 1.098393 19 H 2.301718 4.295883 3.900024 2.301714 1.096818 20 H 3.519166 2.515934 4.394813 4.342494 3.214801 21 H 4.342492 4.450329 5.062771 3.519166 3.214803 22 O 3.362899 4.524750 4.590834 2.430912 1.432514 23 O 2.430908 3.038356 3.975628 3.362896 1.432513 16 17 18 19 20 16 C 0.000000 17 C 1.391853 0.000000 18 H 3.037281 3.037279 0.000000 19 H 2.972474 2.972474 1.826947 0.000000 20 H 1.075427 2.237465 3.808144 3.949938 0.000000 21 H 2.237466 1.075426 3.808148 3.949937 2.765889 22 O 2.273159 1.398460 2.072048 2.070560 3.267490 23 O 1.398461 2.273158 2.072049 2.070561 2.072315 21 22 23 21 H 0.000000 22 O 2.072315 0.000000 23 O 3.267493 2.307399 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 -2.068012 0.702590 -0.708278 2 6 0 -2.068016 -0.702582 -0.708281 3 6 0 -1.142082 -1.360210 0.090772 4 6 0 -0.736048 -0.775961 1.424814 5 6 0 -0.736044 0.775954 1.424816 6 6 0 -1.142070 1.360210 0.090774 7 1 0 -2.641540 1.246428 -1.454880 8 1 0 -2.641546 -1.246414 -1.454885 9 1 0 -1.004634 -2.436022 -0.008887 10 1 0 -1.449910 -1.142003 2.180954 11 1 0 0.245388 1.170091 1.727628 12 1 0 -1.004623 2.436023 -0.008877 13 1 0 -1.449909 1.141997 2.180953 14 1 0 0.245385 -1.170102 1.727620 15 6 0 2.373361 -0.000004 0.384041 16 6 0 0.698380 0.695930 -0.993962 17 6 0 0.698381 -0.695922 -0.993970 18 1 0 3.438562 -0.000004 0.116061 19 1 0 2.210515 -0.000011 1.468702 20 1 0 0.439337 1.382951 -1.779737 21 1 0 0.439328 -1.382938 -1.779746 22 8 0 1.744159 -1.153701 -0.186210 23 8 0 1.744160 1.153698 -0.186197 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063285 1.0592206 0.9899709 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 656.3006854077 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: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\exercise 2 transition state opt+freq TS B3 exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000001 0.006236 0.000000 Ang= 0.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.486813202 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0093 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= 1.69D+02 8.44D+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= 2.81D+01 9.26D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.39D-01 9.27D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.17D-04 4.55D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 9.37D-07 1.18D-04. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 8.28D-10 3.50D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.31D-13 1.04D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.02D-16 3.21D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 407 with 72 vectors. Isotropic polarizability for W= 0.000000 100.14 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. Calling FoFJK, ICntrl= 100127 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 0.008260377 0.006048008 0.001195168 2 6 0.008260123 -0.006048296 0.001195310 3 6 -0.008646383 -0.000586568 -0.003670558 4 6 0.000206232 0.002876827 0.004856971 5 6 0.000206347 -0.002877015 0.004857070 6 6 -0.008645771 0.000586882 -0.003670477 7 1 -0.000581837 -0.000240266 -0.001146055 8 1 -0.000581704 0.000240330 -0.001146175 9 1 0.002389842 0.000226734 0.000483122 10 1 -0.001507074 -0.000582056 -0.001408246 11 1 0.003324745 -0.000540321 -0.001798486 12 1 0.002389592 -0.000226778 0.000483036 13 1 -0.001507089 0.000582112 -0.001408298 14 1 0.003324832 0.000540392 -0.001798594 15 6 0.007251822 0.000000023 -0.007835339 16 6 0.000817270 -0.009558454 0.009119591 17 6 0.000817563 0.009558408 0.009119830 18 1 -0.000424615 0.000000008 0.003741121 19 1 -0.003956956 -0.000000051 0.000137609 20 1 -0.001635652 0.002790804 -0.004253769 21 1 -0.001635668 -0.002790737 -0.004253887 22 8 -0.004063068 -0.005746926 -0.001399417 23 8 -0.004062928 0.005746940 -0.001399528 ------------------------------------------------------------------- Cartesian Forces: Max 0.009558454 RMS 0.004102923 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005755286 RMS 0.001409081 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.03750 0.00060 0.00111 0.00198 0.00417 Eigenvalues --- 0.00671 0.01358 0.01387 0.01441 0.01537 Eigenvalues --- 0.01751 0.01979 0.02180 0.02278 0.02338 Eigenvalues --- 0.02709 0.02843 0.03181 0.03300 0.03701 Eigenvalues --- 0.04132 0.04444 0.04548 0.04857 0.05248 Eigenvalues --- 0.05300 0.05376 0.05582 0.06054 0.06445 Eigenvalues --- 0.07442 0.07684 0.08933 0.09338 0.11266 Eigenvalues --- 0.11851 0.12328 0.12681 0.15645 0.16512 Eigenvalues --- 0.18178 0.18677 0.23382 0.24175 0.26774 Eigenvalues --- 0.26816 0.28926 0.30213 0.30405 0.31782 Eigenvalues --- 0.32125 0.32286 0.34385 0.35243 0.35283 Eigenvalues --- 0.35559 0.35666 0.35946 0.38520 0.38675 Eigenvalues --- 0.40993 0.41552 0.43755 Eigenvectors required to have negative eigenvalues: R16 R8 D89 D91 D95 1 0.55771 0.55770 0.18158 -0.18158 -0.14301 D98 R23 D87 D85 D8 1 0.14300 -0.12566 0.11584 -0.11584 0.11173 RFO step: Lambda0=7.799609137D-04 Lambda=-3.84723070D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02940510 RMS(Int)= 0.00037887 Iteration 2 RMS(Cart)= 0.00037333 RMS(Int)= 0.00018448 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00018448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65539 -0.00454 0.00000 0.00440 0.00408 2.65947 R2 2.62415 0.00576 0.00000 -0.00420 -0.00435 2.61980 R3 2.05460 0.00059 0.00000 0.00192 0.00192 2.05652 R4 2.62414 0.00576 0.00000 -0.00419 -0.00435 2.61980 R5 2.05460 0.00059 0.00000 0.00192 0.00192 2.05652 R6 2.85710 0.00125 0.00000 0.00531 0.00536 2.86246 R7 2.05815 -0.00012 0.00000 -0.00019 -0.00019 2.05796 R8 4.22777 0.00084 0.00000 0.13503 0.13519 4.36296 R9 2.93270 0.00133 0.00000 0.01205 0.01197 2.94466 R10 2.08327 -0.00213 0.00000 -0.00669 -0.00669 2.07658 R11 2.07891 -0.00230 0.00000 -0.00833 -0.00834 2.07057 R12 2.85710 0.00125 0.00000 0.00530 0.00536 2.86246 R13 2.07891 -0.00230 0.00000 -0.00833 -0.00834 2.07057 R14 2.08327 -0.00213 0.00000 -0.00669 -0.00669 2.07658 R15 2.05815 -0.00012 0.00000 -0.00019 -0.00019 2.05796 R16 4.22774 0.00084 0.00000 0.13505 0.13521 4.36295 R17 4.34962 0.00153 0.00000 0.07959 0.07959 4.42921 R18 4.34961 0.00153 0.00000 0.07960 0.07959 4.42920 R19 2.07566 -0.00055 0.00000 0.00010 0.00010 2.07576 R20 2.07268 -0.00059 0.00000 0.00242 0.00225 2.07493 R21 2.70706 -0.00402 0.00000 -0.01510 -0.01524 2.69182 R22 2.70706 -0.00402 0.00000 -0.01510 -0.01524 2.69182 R23 2.63022 0.00241 0.00000 -0.00772 -0.00722 2.62300 R24 2.03226 0.00090 0.00000 0.00309 0.00309 2.03535 R25 2.64271 -0.00220 0.00000 -0.01090 -0.01088 2.63182 R26 2.03226 0.00090 0.00000 0.00309 0.00309 2.03535 R27 2.64271 -0.00220 0.00000 -0.01090 -0.01088 2.63182 A1 2.06414 -0.00015 0.00000 0.00343 0.00330 2.06744 A2 2.09462 0.00001 0.00000 -0.00335 -0.00358 2.09104 A3 2.10598 -0.00008 0.00000 -0.00608 -0.00625 2.09973 A4 2.06414 -0.00015 0.00000 0.00343 0.00330 2.06745 A5 2.09462 0.00001 0.00000 -0.00335 -0.00358 2.09104 A6 2.10598 -0.00008 0.00000 -0.00608 -0.00625 2.09973 A7 2.09878 -0.00030 0.00000 0.00016 0.00042 2.09920 A8 2.09357 -0.00069 0.00000 -0.01117 -0.01165 2.08192 A9 1.70008 0.00292 0.00000 0.02499 0.02483 1.72491 A10 2.01369 0.00020 0.00000 0.00441 0.00452 2.01821 A11 1.66307 -0.00130 0.00000 -0.02633 -0.02627 1.63681 A12 1.71642 0.00018 0.00000 0.01646 0.01669 1.73311 A13 1.96756 -0.00039 0.00000 0.00002 -0.00017 1.96738 A14 1.87862 0.00009 0.00000 -0.00031 -0.00035 1.87827 A15 1.92198 -0.00001 0.00000 -0.00738 -0.00711 1.91487 A16 1.90926 0.00015 0.00000 -0.00241 -0.00223 1.90702 A17 1.93721 0.00030 0.00000 0.00983 0.00968 1.94689 A18 1.84412 -0.00013 0.00000 -0.00006 -0.00012 1.84400 A19 1.96756 -0.00039 0.00000 0.00002 -0.00017 1.96738 A20 1.93721 0.00030 0.00000 0.00983 0.00968 1.94689 A21 1.90926 0.00015 0.00000 -0.00241 -0.00223 1.90703 A22 1.92197 -0.00001 0.00000 -0.00738 -0.00711 1.91487 A23 1.87862 0.00009 0.00000 -0.00031 -0.00035 1.87827 A24 1.84412 -0.00013 0.00000 -0.00006 -0.00012 1.84400 A25 2.09878 -0.00030 0.00000 0.00016 0.00042 2.09920 A26 2.09357 -0.00069 0.00000 -0.01117 -0.01165 2.08192 A27 1.70009 0.00292 0.00000 0.02499 0.02483 1.72491 A28 2.01369 0.00020 0.00000 0.00441 0.00452 2.01821 A29 1.66308 -0.00130 0.00000 -0.02633 -0.02627 1.63681 A30 1.71642 0.00018 0.00000 0.01646 0.01669 1.73311 A31 2.15145 0.00000 0.00000 0.00618 0.00602 2.15747 A32 2.15145 0.00000 0.00000 0.00618 0.00602 2.15747 A33 1.96628 -0.00221 0.00000 -0.04193 -0.04191 1.92437 A34 1.90587 0.00048 0.00000 0.01007 0.00999 1.91585 A35 1.90587 0.00048 0.00000 0.01007 0.00999 1.91586 A36 1.90546 -0.00011 0.00000 0.01017 0.01025 1.91571 A37 1.90546 -0.00011 0.00000 0.01017 0.01025 1.91571 A38 1.87259 0.00166 0.00000 0.00352 0.00314 1.87573 A39 1.87227 -0.00033 0.00000 -0.00696 -0.00694 1.86533 A40 1.53722 0.00144 0.00000 0.00808 0.00752 1.54474 A41 1.81103 0.00234 0.00000 0.03512 0.03504 1.84607 A42 2.26377 -0.00235 0.00000 -0.03759 -0.03740 2.22638 A43 1.90428 -0.00096 0.00000 -0.00076 -0.00104 1.90324 A44 1.97474 0.00161 0.00000 0.02122 0.02065 1.99540 A45 1.87226 -0.00033 0.00000 -0.00696 -0.00694 1.86532 A46 1.53721 0.00144 0.00000 0.00808 0.00753 1.54474 A47 1.81103 0.00234 0.00000 0.03512 0.03504 1.84607 A48 2.26378 -0.00235 0.00000 -0.03759 -0.03740 2.22638 A49 1.90429 -0.00096 0.00000 -0.00076 -0.00104 1.90324 A50 1.97475 0.00161 0.00000 0.02121 0.02065 1.99540 A51 1.06655 -0.00019 0.00000 -0.00979 -0.00983 1.05672 A52 1.81110 -0.00015 0.00000 -0.00015 -0.00016 1.81095 A53 1.81111 -0.00015 0.00000 -0.00015 -0.00016 1.81095 A54 1.87000 0.00008 0.00000 -0.00318 -0.00337 1.86663 A55 1.87000 0.00008 0.00000 -0.00318 -0.00337 1.86663 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.93781 0.00118 0.00000 0.03345 0.03362 -2.90419 D3 2.93781 -0.00118 0.00000 -0.03345 -0.03362 2.90419 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.60675 -0.00163 0.00000 0.00650 0.00636 -0.60039 D6 2.96558 0.00042 0.00000 0.02293 0.02261 2.98819 D7 1.14849 -0.00144 0.00000 -0.00917 -0.00930 1.13919 D8 2.74000 -0.00045 0.00000 0.03984 0.03982 2.77983 D9 0.02915 0.00160 0.00000 0.05626 0.05607 0.08522 D10 -1.78794 -0.00026 0.00000 0.02417 0.02416 -1.76378 D11 0.60675 0.00163 0.00000 -0.00650 -0.00636 0.60039 D12 -2.96557 -0.00042 0.00000 -0.02293 -0.02262 -2.98819 D13 -1.14849 0.00144 0.00000 0.00917 0.00930 -1.13919 D14 -2.74001 0.00045 0.00000 -0.03984 -0.03982 -2.77983 D15 -0.02914 -0.00160 0.00000 -0.05627 -0.05608 -0.08522 D16 1.78794 0.00026 0.00000 -0.02417 -0.02416 1.76378 D17 -0.57579 -0.00147 0.00000 0.00727 0.00714 -0.56866 D18 1.53131 -0.00147 0.00000 0.00406 0.00401 1.53532 D19 -2.74969 -0.00157 0.00000 0.00000 0.00001 -2.74968 D20 2.97775 0.00069 0.00000 0.02662 0.02661 3.00436 D21 -1.19834 0.00070 0.00000 0.02342 0.02349 -1.17485 D22 0.80385 0.00059 0.00000 0.01935 0.01948 0.82334 D23 1.20030 0.00110 0.00000 0.02054 0.02030 1.22059 D24 -2.97579 0.00111 0.00000 0.01733 0.01717 -2.95862 D25 -0.97359 0.00100 0.00000 0.01327 0.01317 -0.96043 D26 0.99972 -0.00104 0.00000 -0.01265 -0.01251 0.98721 D27 -1.29048 0.00100 0.00000 0.02612 0.02617 -1.26432 D28 3.01402 -0.00118 0.00000 -0.00024 -0.00034 3.01368 D29 -1.12055 -0.00101 0.00000 -0.01201 -0.01174 -1.13229 D30 2.87244 0.00103 0.00000 0.02676 0.02693 2.89937 D31 0.89375 -0.00115 0.00000 0.00040 0.00043 0.89418 D32 3.12669 -0.00097 0.00000 -0.01391 -0.01355 3.11314 D33 0.83649 0.00107 0.00000 0.02486 0.02512 0.86161 D34 -1.14220 -0.00111 0.00000 -0.00151 -0.00138 -1.14358 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.16552 0.00007 0.00000 0.00217 0.00207 -2.16345 D37 2.08949 -0.00004 0.00000 -0.00202 -0.00207 2.08741 D38 -2.08950 0.00004 0.00000 0.00203 0.00208 -2.08742 D39 2.02817 0.00011 0.00000 0.00420 0.00415 2.03232 D40 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D41 2.16552 -0.00007 0.00000 -0.00217 -0.00207 2.16345 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 -2.02818 -0.00011 0.00000 -0.00419 -0.00414 -2.03232 D44 1.74719 0.00017 0.00000 0.02617 0.02621 1.77340 D45 -0.44406 0.00046 0.00000 0.02442 0.02467 -0.41939 D46 -2.51202 0.00020 0.00000 0.02215 0.02227 -2.48975 D47 0.57580 0.00147 0.00000 -0.00727 -0.00714 0.56866 D48 -2.97775 -0.00069 0.00000 -0.02662 -0.02661 -3.00436 D49 -1.20030 -0.00110 0.00000 -0.02054 -0.02030 -1.22059 D50 2.74969 0.00157 0.00000 0.00000 -0.00001 2.74968 D51 -0.80386 -0.00059 0.00000 -0.01935 -0.01948 -0.82334 D52 0.97359 -0.00100 0.00000 -0.01326 -0.01317 0.96043 D53 -1.53130 0.00147 0.00000 -0.00407 -0.00401 -1.53531 D54 1.19833 -0.00070 0.00000 -0.02341 -0.02348 1.17485 D55 2.97578 -0.00111 0.00000 -0.01733 -0.01717 2.95862 D56 0.44407 -0.00046 0.00000 -0.02443 -0.02467 0.41940 D57 -1.74718 -0.00017 0.00000 -0.02617 -0.02621 -1.77340 D58 2.51202 -0.00020 0.00000 -0.02216 -0.02228 2.48975 D59 -0.99971 0.00104 0.00000 0.01265 0.01250 -0.98721 D60 1.29049 -0.00100 0.00000 -0.02612 -0.02617 1.26432 D61 -3.01401 0.00118 0.00000 0.00024 0.00034 -3.01368 D62 1.12055 0.00101 0.00000 0.01201 0.01174 1.13229 D63 -2.87244 -0.00103 0.00000 -0.02676 -0.02693 -2.89937 D64 -0.89375 0.00115 0.00000 -0.00040 -0.00043 -0.89418 D65 -3.12668 0.00097 0.00000 0.01391 0.01355 -3.11314 D66 -0.83649 -0.00107 0.00000 -0.02486 -0.02512 -0.86161 D67 1.14220 0.00111 0.00000 0.00150 0.00138 1.14358 D68 -0.48450 0.00060 0.00000 0.03053 0.03052 -0.45398 D69 1.23146 0.00048 0.00000 0.02880 0.02878 1.26025 D70 0.48450 -0.00060 0.00000 -0.03053 -0.03052 0.45398 D71 -1.23146 -0.00048 0.00000 -0.02880 -0.02879 -1.26025 D72 2.59076 0.00012 0.00000 0.00512 0.00514 2.59590 D73 -2.59076 -0.00012 0.00000 -0.00512 -0.00514 -2.59590 D74 -1.57192 -0.00082 0.00000 -0.00277 -0.00273 -1.57464 D75 -0.47025 -0.00106 0.00000 -0.01300 -0.01301 -0.48325 D76 0.47024 0.00106 0.00000 0.01300 0.01301 0.48325 D77 1.57191 0.00082 0.00000 0.00277 0.00273 1.57464 D78 -2.14130 -0.00278 0.00000 -0.06619 -0.06625 -2.20755 D79 1.98515 -0.00028 0.00000 -0.02725 -0.02728 1.95787 D80 -0.07772 -0.00102 0.00000 -0.04680 -0.04699 -0.12471 D81 2.14130 0.00278 0.00000 0.06619 0.06625 2.20755 D82 -1.98515 0.00028 0.00000 0.02725 0.02728 -1.95787 D83 0.07772 0.00102 0.00000 0.04679 0.04699 0.12471 D84 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D85 1.78491 0.00053 0.00000 -0.01388 -0.01384 1.77108 D86 -1.95133 -0.00209 0.00000 -0.03690 -0.03670 -1.98803 D87 -1.78493 -0.00053 0.00000 0.01389 0.01385 -1.77108 D88 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D89 2.54693 -0.00262 0.00000 -0.02301 -0.02285 2.52407 D90 1.95133 0.00209 0.00000 0.03690 0.03670 1.98803 D91 -2.54694 0.00262 0.00000 0.02302 0.02286 -2.52408 D92 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D93 1.94276 -0.00021 0.00000 -0.02025 -0.02013 1.92262 D94 -0.04873 -0.00057 0.00000 -0.02917 -0.02919 -0.07792 D95 -2.70246 0.00289 0.00000 0.01026 0.01084 -2.69162 D96 -1.94276 0.00021 0.00000 0.02025 0.02013 -1.92262 D97 0.04872 0.00057 0.00000 0.02917 0.02919 0.07792 D98 2.70247 -0.00289 0.00000 -0.01026 -0.01084 2.69163 Item Value Threshold Converged? Maximum Force 0.005755 0.000450 NO RMS Force 0.001409 0.000300 NO Maximum Displacement 0.121124 0.001800 NO RMS Displacement 0.029356 0.001200 NO Predicted change in Energy=-1.710752D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.465521 0.446183 0.044208 2 6 0 -1.465517 1.853515 0.044203 3 6 0 -2.408047 2.514085 0.816999 4 6 0 -2.856362 1.928985 2.140304 5 6 0 -2.856366 0.370736 2.140310 6 6 0 -2.408057 -0.214375 0.817007 7 1 0 -0.896598 -0.094789 -0.709443 8 1 0 -0.896590 2.394478 -0.709452 9 1 0 -2.516365 3.593190 0.718120 10 1 0 -2.166499 2.291539 2.915018 11 1 0 -3.839638 -0.031705 2.408219 12 1 0 -2.516380 -1.293481 0.718137 13 1 0 -2.166501 0.008185 2.915024 14 1 0 -3.839634 2.331432 2.408207 15 6 0 -5.999589 1.149862 1.043691 16 6 0 -4.314516 0.455837 -0.299534 17 6 0 -4.314515 1.843867 -0.299542 18 1 0 -7.073424 1.149863 0.812477 19 1 0 -5.844743 1.149869 2.130724 20 1 0 -4.038241 -0.200763 -1.107374 21 1 0 -4.038233 2.500459 -1.107387 22 8 0 -5.383063 2.298390 0.469374 23 8 0 -5.383067 0.001327 0.469387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407332 0.000000 3 C 2.400371 1.386337 0.000000 4 C 2.920062 2.516702 1.514749 0.000000 5 C 2.516701 2.920061 2.558532 1.558249 0.000000 6 C 1.386337 2.400370 2.728460 2.558532 1.514750 7 H 1.088262 2.165073 3.379456 4.007168 3.489770 8 H 2.165073 1.088262 2.151478 3.489771 4.007168 9 H 3.385570 2.141241 1.089026 2.215352 3.538705 10 H 3.484000 2.987443 2.123571 1.098880 2.183019 11 H 3.384280 3.844356 3.326030 2.209731 1.095700 12 H 2.141241 3.385570 3.810389 3.538705 2.215352 13 H 2.987440 3.483996 3.277131 2.183019 1.098880 14 H 3.844355 3.384280 2.148196 1.095700 2.209731 15 C 4.695945 4.695946 3.848592 3.418986 3.418985 16 C 2.869674 3.191936 3.019545 3.201435 2.843639 17 C 3.191935 2.869677 2.308781 2.843642 3.201436 18 H 5.703857 5.703858 4.860747 4.489294 4.489294 19 H 4.901664 4.901664 3.924008 3.088290 3.088291 20 H 2.891984 3.487851 3.705556 4.059567 3.502984 21 H 3.487846 2.891983 2.522093 3.502984 4.059565 22 O 4.354144 3.965584 3.003013 3.051669 3.590554 23 O 3.965582 4.354145 3.909670 3.590552 3.051666 6 7 8 9 10 6 C 0.000000 7 H 2.151479 0.000000 8 H 3.379456 2.489267 0.000000 9 H 3.810388 4.273496 2.469522 0.000000 10 H 3.277134 4.521496 3.841880 2.577414 0.000000 11 H 2.148196 4.287806 4.926232 4.212760 2.907525 12 H 1.089026 2.469522 4.273496 4.886670 4.219131 13 H 2.123571 3.841877 4.521492 4.219129 2.283354 14 H 3.326028 4.926231 4.287805 2.489873 1.748665 15 C 3.848588 5.537432 5.537433 4.267164 4.415639 16 C 2.308774 3.486170 3.950769 3.756587 4.279850 17 C 3.019540 3.950768 3.486174 2.707232 3.892014 18 H 4.860742 6.482174 6.482176 5.171608 5.459122 19 H 3.924006 5.839509 5.839509 4.363871 3.930395 20 H 2.522089 3.168518 4.094337 4.476898 5.088676 21 H 3.705549 4.094331 3.168518 2.615839 4.441483 22 O 3.909667 5.219702 4.639752 3.155367 4.040731 23 O 3.003007 4.639750 5.219703 4.602317 4.644619 11 12 13 14 15 11 H 0.000000 12 H 2.489873 0.000000 13 H 1.748665 2.577413 0.000000 14 H 2.363137 4.212758 2.907527 0.000000 15 C 2.814858 4.267160 4.415640 2.814856 0.000000 16 C 2.791976 2.707224 3.892010 3.327946 2.263933 17 C 3.327949 3.756583 4.279851 2.791976 2.263932 18 H 3.794716 5.171603 5.459123 3.794714 1.098446 19 H 2.343836 4.363870 3.930399 2.343833 1.098006 20 H 3.525254 2.615834 4.441481 4.337138 3.209074 21 H 4.337139 4.476892 5.088674 3.525253 3.209075 22 O 3.401561 4.602314 4.644622 2.478374 1.424450 23 O 2.478373 3.155360 4.040728 3.401558 1.424450 16 17 18 19 20 16 C 0.000000 17 C 1.388030 0.000000 18 H 3.054474 3.054473 0.000000 19 H 2.954560 2.954560 1.802063 0.000000 20 H 1.077060 2.215724 3.836972 3.946256 0.000000 21 H 2.215725 1.077060 3.836974 3.946256 2.701223 22 O 2.264511 1.392701 2.072234 2.071795 3.246605 23 O 1.392702 2.264510 2.072234 2.071795 2.082203 21 22 23 21 H 0.000000 22 O 2.082204 0.000000 23 O 3.246606 2.297063 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 -2.106429 0.703668 -0.717845 2 6 0 -2.106431 -0.703664 -0.717846 3 6 0 -1.186093 -1.364230 0.081254 4 6 0 -0.775318 -0.779126 1.416687 5 6 0 -0.775317 0.779123 1.416688 6 6 0 -1.186088 1.364230 0.081254 7 1 0 -2.653849 1.244636 -1.487260 8 1 0 -2.653853 -1.244631 -1.487261 9 1 0 -1.075025 -2.443335 -0.014524 10 1 0 -1.486777 -1.141679 2.171616 11 1 0 0.199999 1.181566 1.712248 12 1 0 -1.075019 2.443335 -0.014522 13 1 0 -1.486779 1.141676 2.171615 14 1 0 0.199999 -1.181570 1.712244 15 6 0 2.397614 -0.000002 0.409249 16 6 0 0.751135 0.694016 -0.981016 17 6 0 0.751136 -0.694013 -0.981020 18 1 0 3.477549 -0.000001 0.208444 19 1 0 2.212141 -0.000005 1.491477 20 1 0 0.497777 1.350614 -1.796337 21 1 0 0.497773 -1.350608 -1.796341 22 8 0 1.797551 -1.148532 -0.182242 23 8 0 1.797550 1.148531 -0.182236 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9102927 1.0216868 0.9564351 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 651.6937426663 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= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\exercise 2 transition state opt+freq TS B3 exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000001 0.005765 0.000000 Ang= 0.66 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488588430 A.U. after 13 cycles NFock= 13 Conv=0.21D-08 -V/T= 2.0093 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= 1.76D+02 8.68D+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= 2.92D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.50D-01 9.83D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.62D-04 4.84D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.01D-06 1.29D-04. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 8.87D-10 3.69D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.82D-13 1.04D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.67D-16 3.50D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 406 with 72 vectors. Isotropic polarizability for W= 0.000000 101.03 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. Calling FoFJK, ICntrl= 100127 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 0.000966822 0.000105385 0.000213668 2 6 0.000966787 -0.000105385 0.000213725 3 6 -0.000697037 -0.000014986 -0.000473825 4 6 0.000302087 -0.000062626 0.000369466 5 6 0.000302085 0.000062632 0.000369468 6 6 -0.000696938 0.000014942 -0.000473721 7 1 -0.000127535 0.000020590 -0.000138664 8 1 -0.000127530 -0.000020591 -0.000138667 9 1 0.000323202 0.000068506 0.000271550 10 1 -0.000028587 0.000001839 0.000024638 11 1 0.000256948 -0.000236454 -0.000383181 12 1 0.000323162 -0.000068500 0.000271532 13 1 -0.000028591 -0.000001824 0.000024647 14 1 0.000256940 0.000236455 -0.000383179 15 6 0.000084880 0.000000017 -0.000346256 16 6 0.000316863 -0.000958426 0.000920881 17 6 0.000316977 0.000958439 0.000920963 18 1 -0.000071789 0.000000007 0.000303071 19 1 -0.000435824 -0.000000016 0.000251180 20 1 -0.000184724 0.000329966 -0.000423844 21 1 -0.000184782 -0.000329966 -0.000423849 22 8 -0.000916702 -0.000052503 -0.000484789 23 8 -0.000916714 0.000052502 -0.000484815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000966822 RMS 0.000414558 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000550840 RMS 0.000169187 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.03201 0.00074 0.00117 0.00181 0.00450 Eigenvalues --- 0.00556 0.01283 0.01369 0.01438 0.01586 Eigenvalues --- 0.01684 0.01889 0.02088 0.02164 0.02232 Eigenvalues --- 0.02572 0.02671 0.03113 0.03277 0.03687 Eigenvalues --- 0.04019 0.04177 0.04604 0.04683 0.04980 Eigenvalues --- 0.05214 0.05259 0.05736 0.05929 0.06432 Eigenvalues --- 0.06926 0.07206 0.08920 0.09301 0.11245 Eigenvalues --- 0.11867 0.12409 0.12635 0.15502 0.16446 Eigenvalues --- 0.18395 0.18765 0.23391 0.24257 0.26977 Eigenvalues --- 0.27590 0.29684 0.30284 0.30934 0.32203 Eigenvalues --- 0.32449 0.32893 0.34655 0.35311 0.35348 Eigenvalues --- 0.35482 0.35591 0.36625 0.38241 0.38423 Eigenvalues --- 0.41404 0.41860 0.44036 Eigenvectors required to have negative eigenvalues: R16 R8 D89 D91 D95 1 0.56384 0.56384 0.17320 -0.17320 -0.14532 D98 D87 D85 R23 D5 1 0.14532 0.11688 -0.11688 -0.11455 0.11106 RFO step: Lambda0=2.276509389D-07 Lambda=-1.58223173D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00706139 RMS(Int)= 0.00005966 Iteration 2 RMS(Cart)= 0.00005130 RMS(Int)= 0.00003282 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65947 -0.00008 0.00000 0.00086 0.00085 2.66032 R2 2.61980 0.00055 0.00000 0.00042 0.00041 2.62021 R3 2.05652 0.00002 0.00000 0.00007 0.00007 2.05659 R4 2.61980 0.00055 0.00000 0.00042 0.00041 2.62021 R5 2.05652 0.00002 0.00000 0.00007 0.00007 2.05659 R6 2.86246 0.00006 0.00000 0.00068 0.00066 2.86312 R7 2.05796 0.00001 0.00000 0.00008 0.00008 2.05805 R8 4.36296 0.00046 0.00000 0.01320 0.01323 4.37619 R9 2.94466 0.00001 0.00000 -0.00009 -0.00011 2.94455 R10 2.07658 0.00000 0.00000 0.00001 0.00001 2.07660 R11 2.07057 0.00008 0.00000 -0.00028 -0.00032 2.07026 R12 2.86246 0.00006 0.00000 0.00068 0.00066 2.86312 R13 2.07057 0.00008 0.00000 -0.00028 -0.00032 2.07026 R14 2.07658 0.00000 0.00000 0.00001 0.00001 2.07660 R15 2.05796 0.00001 0.00000 0.00008 0.00008 2.05805 R16 4.36295 0.00046 0.00000 0.01322 0.01324 4.37619 R17 4.42921 0.00044 0.00000 0.00941 0.00939 4.43860 R18 4.42920 0.00044 0.00000 0.00942 0.00940 4.43860 R19 2.07576 0.00001 0.00000 -0.00083 -0.00083 2.07493 R20 2.07493 0.00013 0.00000 0.00127 0.00129 2.07622 R21 2.69182 -0.00004 0.00000 0.00005 0.00002 2.69184 R22 2.69182 -0.00004 0.00000 0.00005 0.00002 2.69184 R23 2.62300 0.00050 0.00000 0.00203 0.00211 2.62510 R24 2.03535 0.00007 0.00000 0.00039 0.00039 2.03573 R25 2.63182 0.00026 0.00000 0.00032 0.00037 2.63220 R26 2.03535 0.00007 0.00000 0.00039 0.00039 2.03573 R27 2.63182 0.00026 0.00000 0.00032 0.00037 2.63220 A1 2.06744 -0.00005 0.00000 -0.00001 -0.00001 2.06744 A2 2.09104 0.00001 0.00000 -0.00051 -0.00052 2.09053 A3 2.09973 0.00002 0.00000 -0.00035 -0.00035 2.09938 A4 2.06745 -0.00005 0.00000 -0.00001 -0.00001 2.06744 A5 2.09104 0.00001 0.00000 -0.00051 -0.00052 2.09053 A6 2.09973 0.00002 0.00000 -0.00035 -0.00035 2.09938 A7 2.09920 -0.00007 0.00000 -0.00033 -0.00033 2.09886 A8 2.08192 -0.00006 0.00000 -0.00107 -0.00110 2.08082 A9 1.72491 0.00038 0.00000 0.00254 0.00255 1.72746 A10 2.01821 0.00001 0.00000 -0.00172 -0.00172 2.01649 A11 1.63681 -0.00018 0.00000 -0.00140 -0.00140 1.63541 A12 1.73311 0.00004 0.00000 0.00605 0.00604 1.73916 A13 1.96738 0.00003 0.00000 0.00015 0.00015 1.96753 A14 1.87827 -0.00002 0.00000 0.00122 0.00123 1.87951 A15 1.91487 -0.00001 0.00000 -0.00391 -0.00393 1.91094 A16 1.90702 0.00000 0.00000 0.00025 0.00024 1.90727 A17 1.94689 -0.00001 0.00000 0.00204 0.00205 1.94894 A18 1.84400 0.00001 0.00000 0.00027 0.00027 1.84427 A19 1.96738 0.00003 0.00000 0.00015 0.00015 1.96753 A20 1.94689 -0.00001 0.00000 0.00204 0.00205 1.94894 A21 1.90703 0.00000 0.00000 0.00025 0.00024 1.90727 A22 1.91487 -0.00001 0.00000 -0.00391 -0.00393 1.91094 A23 1.87827 -0.00002 0.00000 0.00122 0.00123 1.87951 A24 1.84400 0.00001 0.00000 0.00027 0.00027 1.84427 A25 2.09920 -0.00007 0.00000 -0.00033 -0.00033 2.09886 A26 2.08192 -0.00006 0.00000 -0.00107 -0.00110 2.08082 A27 1.72491 0.00038 0.00000 0.00254 0.00255 1.72746 A28 2.01821 0.00001 0.00000 -0.00172 -0.00172 2.01649 A29 1.63681 -0.00018 0.00000 -0.00140 -0.00140 1.63541 A30 1.73311 0.00004 0.00000 0.00605 0.00604 1.73916 A31 2.15747 0.00012 0.00000 -0.00165 -0.00166 2.15581 A32 2.15747 0.00012 0.00000 -0.00165 -0.00166 2.15581 A33 1.92437 0.00000 0.00000 -0.00353 -0.00358 1.92079 A34 1.91585 0.00000 0.00000 0.00025 0.00027 1.91613 A35 1.91586 0.00000 0.00000 0.00025 0.00027 1.91613 A36 1.91571 -0.00009 0.00000 0.00220 0.00229 1.91799 A37 1.91571 -0.00009 0.00000 0.00220 0.00229 1.91799 A38 1.87573 0.00019 0.00000 -0.00128 -0.00146 1.87428 A39 1.86533 -0.00007 0.00000 -0.00102 -0.00103 1.86430 A40 1.54474 0.00013 0.00000 -0.00050 -0.00053 1.54421 A41 1.84607 0.00038 0.00000 0.01878 0.01880 1.86487 A42 2.22638 -0.00023 0.00000 -0.00759 -0.00759 2.21878 A43 1.90324 -0.00009 0.00000 -0.00084 -0.00093 1.90231 A44 1.99540 0.00009 0.00000 -0.00075 -0.00082 1.99458 A45 1.86532 -0.00007 0.00000 -0.00102 -0.00102 1.86430 A46 1.54474 0.00013 0.00000 -0.00050 -0.00053 1.54421 A47 1.84607 0.00038 0.00000 0.01878 0.01880 1.86487 A48 2.22638 -0.00023 0.00000 -0.00759 -0.00759 2.21878 A49 1.90324 -0.00009 0.00000 -0.00084 -0.00093 1.90231 A50 1.99540 0.00009 0.00000 -0.00076 -0.00082 1.99458 A51 1.05672 -0.00011 0.00000 -0.00050 -0.00050 1.05622 A52 1.81095 0.00005 0.00000 0.01246 0.01243 1.82338 A53 1.81095 0.00005 0.00000 0.01245 0.01243 1.82338 A54 1.86663 -0.00002 0.00000 -0.00100 -0.00115 1.86548 A55 1.86663 -0.00002 0.00000 -0.00100 -0.00115 1.86548 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.90419 0.00013 0.00000 0.00412 0.00412 -2.90007 D3 2.90419 -0.00013 0.00000 -0.00412 -0.00412 2.90007 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.60039 -0.00016 0.00000 -0.00029 -0.00029 -0.60068 D6 2.98819 0.00012 0.00000 0.00799 0.00799 2.99618 D7 1.13919 -0.00015 0.00000 -0.00046 -0.00046 1.13873 D8 2.77983 -0.00003 0.00000 0.00387 0.00387 2.78370 D9 0.08522 0.00026 0.00000 0.01216 0.01215 0.09738 D10 -1.76378 -0.00002 0.00000 0.00370 0.00370 -1.76007 D11 0.60039 0.00016 0.00000 0.00030 0.00029 0.60068 D12 -2.98819 -0.00012 0.00000 -0.00799 -0.00799 -2.99618 D13 -1.13919 0.00015 0.00000 0.00046 0.00046 -1.13873 D14 -2.77983 0.00003 0.00000 -0.00387 -0.00387 -2.78370 D15 -0.08522 -0.00026 0.00000 -0.01216 -0.01216 -0.09738 D16 1.76378 0.00002 0.00000 -0.00370 -0.00371 1.76007 D17 -0.56866 -0.00017 0.00000 -0.00032 -0.00032 -0.56898 D18 1.53532 -0.00017 0.00000 0.00091 0.00091 1.53623 D19 -2.74968 -0.00017 0.00000 -0.00012 -0.00012 -2.74979 D20 3.00436 0.00011 0.00000 0.00754 0.00754 3.01190 D21 -1.17485 0.00012 0.00000 0.00877 0.00877 -1.16608 D22 0.82334 0.00012 0.00000 0.00774 0.00774 0.83108 D23 1.22059 0.00015 0.00000 0.00175 0.00176 1.22235 D24 -2.95862 0.00016 0.00000 0.00298 0.00299 -2.95563 D25 -0.96043 0.00016 0.00000 0.00195 0.00196 -0.95846 D26 0.98721 -0.00009 0.00000 -0.00078 -0.00078 0.98643 D27 -1.26432 0.00012 0.00000 0.00771 0.00772 -1.25660 D28 3.01368 -0.00005 0.00000 0.00673 0.00673 3.02041 D29 -1.13229 -0.00005 0.00000 -0.00058 -0.00057 -1.13286 D30 2.89937 0.00016 0.00000 0.00792 0.00793 2.90730 D31 0.89418 -0.00001 0.00000 0.00693 0.00694 0.90112 D32 3.11314 -0.00003 0.00000 0.00055 0.00055 3.11369 D33 0.86161 0.00018 0.00000 0.00904 0.00905 0.87066 D34 -1.14358 0.00001 0.00000 0.00806 0.00806 -1.13552 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.16345 0.00001 0.00000 0.00349 0.00351 -2.15994 D37 2.08741 0.00000 0.00000 0.00181 0.00182 2.08923 D38 -2.08742 0.00000 0.00000 -0.00181 -0.00181 -2.08924 D39 2.03232 0.00001 0.00000 0.00168 0.00169 2.03401 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 2.16345 -0.00001 0.00000 -0.00349 -0.00351 2.15994 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 -2.03232 -0.00001 0.00000 -0.00168 -0.00169 -2.03401 D44 1.77340 0.00012 0.00000 -0.00085 -0.00087 1.77253 D45 -0.41939 0.00011 0.00000 0.00039 0.00037 -0.41902 D46 -2.48975 0.00011 0.00000 -0.00117 -0.00118 -2.49093 D47 0.56866 0.00017 0.00000 0.00031 0.00031 0.56898 D48 -3.00436 -0.00011 0.00000 -0.00754 -0.00754 -3.01190 D49 -1.22059 -0.00015 0.00000 -0.00175 -0.00176 -1.22235 D50 2.74968 0.00017 0.00000 0.00011 0.00011 2.74979 D51 -0.82334 -0.00012 0.00000 -0.00774 -0.00774 -0.83108 D52 0.96043 -0.00016 0.00000 -0.00195 -0.00196 0.95846 D53 -1.53531 0.00017 0.00000 -0.00092 -0.00092 -1.53623 D54 1.17485 -0.00012 0.00000 -0.00877 -0.00877 1.16608 D55 2.95862 -0.00016 0.00000 -0.00298 -0.00299 2.95563 D56 0.41940 -0.00011 0.00000 -0.00039 -0.00038 0.41902 D57 -1.77340 -0.00012 0.00000 0.00085 0.00087 -1.77253 D58 2.48975 -0.00011 0.00000 0.00117 0.00118 2.49093 D59 -0.98721 0.00009 0.00000 0.00078 0.00078 -0.98643 D60 1.26432 -0.00012 0.00000 -0.00771 -0.00772 1.25660 D61 -3.01368 0.00005 0.00000 -0.00673 -0.00673 -3.02041 D62 1.13229 0.00005 0.00000 0.00057 0.00057 1.13286 D63 -2.89937 -0.00016 0.00000 -0.00792 -0.00793 -2.90730 D64 -0.89418 0.00001 0.00000 -0.00694 -0.00694 -0.90112 D65 -3.11314 0.00003 0.00000 -0.00055 -0.00055 -3.11369 D66 -0.86161 -0.00018 0.00000 -0.00904 -0.00905 -0.87066 D67 1.14358 -0.00001 0.00000 -0.00806 -0.00807 1.13552 D68 -0.45398 0.00013 0.00000 0.00089 0.00088 -0.45310 D69 1.26025 0.00015 0.00000 0.00859 0.00859 1.26883 D70 0.45398 -0.00013 0.00000 -0.00089 -0.00088 0.45310 D71 -1.26025 -0.00015 0.00000 -0.00859 -0.00859 -1.26883 D72 2.59590 0.00005 0.00000 -0.00159 -0.00164 2.59426 D73 -2.59590 -0.00005 0.00000 0.00159 0.00164 -2.59426 D74 -1.57464 -0.00001 0.00000 -0.00212 -0.00212 -1.57676 D75 -0.48325 -0.00011 0.00000 0.00106 0.00116 -0.48209 D76 0.48325 0.00011 0.00000 -0.00105 -0.00116 0.48209 D77 1.57464 0.00001 0.00000 0.00213 0.00212 1.57676 D78 -2.20755 -0.00035 0.00000 -0.03281 -0.03277 -2.24032 D79 1.95787 -0.00029 0.00000 -0.03000 -0.02997 1.92790 D80 -0.12471 -0.00024 0.00000 -0.03313 -0.03315 -0.15786 D81 2.20755 0.00035 0.00000 0.03281 0.03277 2.24032 D82 -1.95787 0.00029 0.00000 0.03000 0.02997 -1.92790 D83 0.12471 0.00024 0.00000 0.03313 0.03315 0.15786 D84 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D85 1.77108 0.00001 0.00000 -0.00506 -0.00508 1.76600 D86 -1.98803 -0.00036 0.00000 -0.02092 -0.02093 -2.00896 D87 -1.77108 -0.00001 0.00000 0.00507 0.00508 -1.76600 D88 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D89 2.52407 -0.00037 0.00000 -0.01585 -0.01584 2.50823 D90 1.98803 0.00036 0.00000 0.02092 0.02093 2.00896 D91 -2.52408 0.00037 0.00000 0.01586 0.01585 -2.50823 D92 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D93 1.92262 -0.00007 0.00000 -0.01269 -0.01264 1.90999 D94 -0.07792 -0.00014 0.00000 -0.02068 -0.02068 -0.09860 D95 -2.69162 0.00029 0.00000 -0.00446 -0.00443 -2.69605 D96 -1.92262 0.00007 0.00000 0.01269 0.01263 -1.90999 D97 0.07792 0.00014 0.00000 0.02068 0.02068 0.09860 D98 2.69163 -0.00029 0.00000 0.00445 0.00442 2.69605 Item Value Threshold Converged? Maximum Force 0.000551 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.036268 0.001800 NO RMS Displacement 0.007049 0.001200 NO Predicted change in Energy=-7.998650D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.461052 0.445959 0.045585 2 6 0 -1.461049 1.853738 0.045580 3 6 0 -2.403456 2.514400 0.818837 4 6 0 -2.850806 1.928955 2.142716 5 6 0 -2.850809 0.370765 2.142723 6 6 0 -2.403462 -0.214692 0.818848 7 1 0 -0.895323 -0.094544 -0.710854 8 1 0 -0.895317 2.394233 -0.710864 9 1 0 -2.505776 3.594554 0.724638 10 1 0 -2.161797 2.291766 2.918079 11 1 0 -3.833860 -0.033700 2.407695 12 1 0 -2.505787 -1.294846 0.724659 13 1 0 -2.161802 0.007958 2.918088 14 1 0 -3.833855 2.333428 2.407685 15 6 0 -6.010427 1.149863 1.038187 16 6 0 -4.319478 0.455281 -0.295988 17 6 0 -4.319475 1.844425 -0.295994 18 1 0 -7.087245 1.149864 0.823525 19 1 0 -5.842735 1.149867 2.124002 20 1 0 -4.039725 -0.194941 -1.108052 21 1 0 -4.039719 2.494640 -1.108064 22 8 0 -5.402254 2.297784 0.453819 23 8 0 -5.402259 0.001934 0.453828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407779 0.000000 3 C 2.400935 1.386554 0.000000 4 C 2.920386 2.516956 1.515099 0.000000 5 C 2.516956 2.920386 2.558900 1.558190 0.000000 6 C 1.386554 2.400935 2.729092 2.558900 1.515099 7 H 1.088299 2.165189 3.379498 4.007659 3.490465 8 H 2.165189 1.088299 2.151489 3.490465 4.007659 9 H 3.386179 2.140798 1.089071 2.214545 3.538760 10 H 3.485580 2.989008 2.124802 1.098887 2.183153 11 H 3.382285 3.843468 3.326160 2.211024 1.095532 12 H 2.140798 3.386179 3.811784 3.538760 2.214545 13 H 2.989008 3.485579 3.278339 2.183153 1.098887 14 H 3.843468 3.382285 2.145514 1.095532 2.211024 15 C 4.709305 4.709305 3.862683 3.436593 3.436593 16 C 2.878777 3.200464 3.025549 3.205619 2.848059 17 C 3.200464 2.878778 2.315781 2.848060 3.205619 18 H 5.723174 5.723174 4.878510 4.504960 4.504960 19 H 4.900454 4.900454 3.923525 3.091758 3.091758 20 H 2.896755 3.489631 3.705511 4.061030 3.507290 21 H 3.489631 2.896755 2.527982 3.507290 4.061030 22 O 4.373669 3.987096 3.028688 3.081931 3.616029 23 O 3.987096 4.373669 3.929190 3.616029 3.081931 6 7 8 9 10 6 C 0.000000 7 H 2.151490 0.000000 8 H 3.379498 2.488777 0.000000 9 H 3.811784 4.273598 2.468809 0.000000 10 H 3.278339 4.524112 3.844958 2.574249 0.000000 11 H 2.145514 4.285330 4.924967 4.214346 2.909309 12 H 1.089071 2.468809 4.273598 4.889400 4.218200 13 H 2.124802 3.844957 4.524111 4.218199 2.283808 14 H 3.326160 4.924967 4.285330 2.487344 1.748718 15 C 3.862682 5.547250 5.547250 4.284554 4.432819 16 C 2.315781 3.492743 3.956833 3.766461 4.284681 17 C 3.025548 3.956833 3.492744 2.719218 3.896916 18 H 4.878509 6.499444 6.499444 5.193857 5.472763 19 H 3.923525 5.836253 5.836254 4.366922 3.934945 20 H 2.527982 3.170980 4.092540 4.480182 5.091175 21 H 3.705510 4.092539 3.170980 2.630892 4.447199 22 O 3.929190 5.233749 4.655993 3.185050 4.071017 23 O 3.028688 4.655992 5.233749 4.622756 4.670809 11 12 13 14 15 11 H 0.000000 12 H 2.487344 0.000000 13 H 1.748718 2.574249 0.000000 14 H 2.367128 4.214346 2.909309 0.000000 15 C 2.830869 4.284554 4.432819 2.830869 0.000000 16 C 2.790132 2.719217 3.896916 3.327629 2.263134 17 C 3.327629 3.766460 4.284681 2.790131 2.263134 18 H 3.807222 5.193856 5.472763 3.807221 1.098006 19 H 2.348807 4.366922 3.934946 2.348806 1.098688 20 H 3.525459 2.630891 4.447198 4.335371 3.209129 21 H 4.335371 4.480181 5.091175 3.525459 3.209129 22 O 3.422472 4.622755 4.670809 2.505742 1.424459 23 O 2.505742 3.185049 4.071017 3.422471 1.424459 16 17 18 19 20 16 C 0.000000 17 C 1.389144 0.000000 18 H 3.065337 3.065337 0.000000 19 H 2.942638 2.942638 1.800013 0.000000 20 H 1.077264 2.212852 3.850567 3.937706 0.000000 21 H 2.212852 1.077264 3.850567 3.937706 2.689581 22 O 2.264825 1.392898 2.072099 2.073946 3.241852 23 O 1.392898 2.264825 2.072099 2.073946 2.082001 21 22 23 21 H 0.000000 22 O 2.082001 0.000000 23 O 3.241852 2.295850 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 -2.109931 0.703890 -0.725987 2 6 0 -2.109932 -0.703889 -0.725987 3 6 0 -1.193978 -1.364546 0.078433 4 6 0 -0.791265 -0.779095 1.416565 5 6 0 -0.791265 0.779095 1.416565 6 6 0 -1.193977 1.364546 0.078434 7 1 0 -2.649983 1.244389 -1.500971 8 1 0 -2.649983 -1.244388 -1.500971 9 1 0 -1.088555 -2.444700 -0.012277 10 1 0 -1.505881 -1.141904 2.168393 11 1 0 0.182348 1.183564 1.714345 12 1 0 -1.088554 2.444700 -0.012276 13 1 0 -1.505882 1.141904 2.168393 14 1 0 0.182348 -1.183564 1.714344 15 6 0 2.403609 0.000000 0.418585 16 6 0 0.758339 0.694572 -0.971536 17 6 0 0.758339 -0.694572 -0.971536 18 1 0 3.487018 0.000000 0.240145 19 1 0 2.199607 -0.000001 1.498167 20 1 0 0.505968 1.344791 -1.792525 21 1 0 0.505968 -1.344790 -1.792526 22 8 0 1.815372 -1.147925 -0.185841 23 8 0 1.815372 1.147925 -0.185840 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9101342 1.0129989 0.9488837 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 650.5669213420 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= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\exercise 2 transition state opt+freq TS B3 exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000001 0.002027 0.000000 Ang= 0.23 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488668908 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0093 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= 1.78D+02 8.74D+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= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.54D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.79D-04 4.83D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-06 1.29D-04. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.06D-10 3.72D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.89D-13 1.01D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.70D-16 3.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 406 with 72 vectors. Isotropic polarizability for W= 0.000000 101.27 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. Calling FoFJK, ICntrl= 100127 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 0.000002006 -0.000014626 0.000002231 2 6 0.000001996 0.000014629 0.000002234 3 6 0.000026714 0.000007768 0.000000690 4 6 0.000012361 -0.000003990 0.000009844 5 6 0.000012362 0.000003994 0.000009855 6 6 0.000026717 -0.000007774 0.000000691 7 1 -0.000001095 0.000000297 -0.000001487 8 1 -0.000001096 -0.000000299 -0.000001487 9 1 0.000001624 0.000000644 0.000004584 10 1 0.000002791 0.000001543 -0.000002512 11 1 0.000000896 -0.000003185 0.000006807 12 1 0.000001626 -0.000000647 0.000004586 13 1 0.000002791 -0.000001544 -0.000002510 14 1 0.000000896 0.000003187 0.000006811 15 6 -0.000019883 0.000000006 -0.000036499 16 6 -0.000023178 0.000014648 0.000003325 17 6 -0.000023186 -0.000014648 0.000003327 18 1 0.000000407 0.000000001 -0.000004879 19 1 0.000015175 -0.000000005 -0.000021430 20 1 0.000004913 0.000004224 -0.000002651 21 1 0.000004914 -0.000004226 -0.000002648 22 8 -0.000024873 0.000001648 0.000010563 23 8 -0.000024877 -0.000001644 0.000010556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036499 RMS 0.000010941 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034183 RMS 0.000006342 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 Eigenvalues --- -0.03185 0.00088 0.00111 0.00177 0.00431 Eigenvalues --- 0.00510 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01688 0.01857 0.02067 0.02138 0.02234 Eigenvalues --- 0.02573 0.02660 0.03099 0.03272 0.03676 Eigenvalues --- 0.03991 0.04145 0.04596 0.04651 0.04938 Eigenvalues --- 0.05187 0.05246 0.05743 0.05913 0.06426 Eigenvalues --- 0.06815 0.07163 0.08899 0.09285 0.11252 Eigenvalues --- 0.11861 0.12443 0.12617 0.15479 0.16311 Eigenvalues --- 0.18365 0.18743 0.23370 0.24271 0.26918 Eigenvalues --- 0.27589 0.29673 0.30154 0.30789 0.32285 Eigenvalues --- 0.32448 0.32889 0.34623 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38196 0.38373 Eigenvalues --- 0.41343 0.41750 0.43952 Eigenvectors required to have negative eigenvalues: R16 R8 D89 D91 D95 1 0.56532 0.56532 0.16972 -0.16972 -0.14496 D98 D87 D85 R23 D5 1 0.14496 0.11836 -0.11836 -0.11428 0.11058 RFO step: Lambda0=4.936240729D-08 Lambda=-2.45987456D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00045134 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66032 0.00001 0.00000 -0.00004 -0.00004 2.66027 R2 2.62021 0.00000 0.00000 0.00009 0.00009 2.62029 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 2.62021 0.00000 0.00000 0.00009 0.00009 2.62029 R5 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R6 2.86312 0.00000 0.00000 0.00004 0.00004 2.86317 R7 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R8 4.37619 0.00003 0.00000 -0.00029 -0.00029 4.37590 R9 2.94455 0.00000 0.00000 -0.00001 -0.00001 2.94454 R10 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R11 2.07026 0.00001 0.00000 0.00003 0.00003 2.07028 R12 2.86312 0.00000 0.00000 0.00004 0.00004 2.86317 R13 2.07026 0.00001 0.00000 0.00003 0.00003 2.07028 R14 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R15 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R16 4.37619 0.00003 0.00000 -0.00029 -0.00029 4.37590 R17 4.43860 0.00001 0.00000 0.00253 0.00253 4.44113 R18 4.43860 0.00001 0.00000 0.00253 0.00253 4.44113 R19 2.07493 0.00000 0.00000 -0.00002 -0.00002 2.07491 R20 2.07622 0.00001 0.00000 -0.00004 -0.00004 2.07618 R21 2.69184 -0.00002 0.00000 -0.00004 -0.00004 2.69179 R22 2.69184 -0.00002 0.00000 -0.00004 -0.00004 2.69179 R23 2.62510 0.00000 0.00000 0.00015 0.00015 2.62525 R24 2.03573 0.00000 0.00000 0.00001 0.00001 2.03574 R25 2.63220 0.00001 0.00000 0.00001 0.00001 2.63220 R26 2.03573 0.00000 0.00000 0.00001 0.00001 2.03574 R27 2.63220 0.00001 0.00000 0.00001 0.00001 2.63220 A1 2.06744 0.00000 0.00000 -0.00002 -0.00002 2.06741 A2 2.09053 0.00000 0.00000 0.00001 0.00001 2.09053 A3 2.09938 0.00000 0.00000 0.00001 0.00001 2.09938 A4 2.06744 0.00000 0.00000 -0.00002 -0.00002 2.06741 A5 2.09053 0.00000 0.00000 0.00001 0.00001 2.09053 A6 2.09938 0.00000 0.00000 0.00001 0.00001 2.09938 A7 2.09886 0.00000 0.00000 -0.00009 -0.00009 2.09878 A8 2.08082 0.00000 0.00000 -0.00001 -0.00001 2.08081 A9 1.72746 0.00000 0.00000 -0.00013 -0.00013 1.72734 A10 2.01649 0.00000 0.00000 -0.00005 -0.00005 2.01644 A11 1.63541 0.00000 0.00000 0.00038 0.00038 1.63578 A12 1.73916 0.00000 0.00000 0.00008 0.00008 1.73924 A13 1.96753 0.00000 0.00000 -0.00002 -0.00002 1.96752 A14 1.87951 0.00000 0.00000 -0.00004 -0.00004 1.87947 A15 1.91094 0.00000 0.00000 0.00006 0.00006 1.91100 A16 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A17 1.94894 0.00000 0.00000 -0.00002 -0.00002 1.94893 A18 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A19 1.96753 0.00000 0.00000 -0.00002 -0.00002 1.96752 A20 1.94894 0.00000 0.00000 -0.00002 -0.00002 1.94893 A21 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A22 1.91094 0.00000 0.00000 0.00006 0.00006 1.91100 A23 1.87951 0.00000 0.00000 -0.00004 -0.00004 1.87947 A24 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A25 2.09886 0.00000 0.00000 -0.00009 -0.00009 2.09878 A26 2.08082 0.00000 0.00000 0.00000 0.00000 2.08081 A27 1.72746 0.00000 0.00000 -0.00013 -0.00013 1.72734 A28 2.01649 0.00000 0.00000 -0.00005 -0.00005 2.01644 A29 1.63541 0.00000 0.00000 0.00038 0.00038 1.63578 A30 1.73916 0.00000 0.00000 0.00008 0.00008 1.73924 A31 2.15581 0.00000 0.00000 -0.00013 -0.00013 2.15568 A32 2.15581 0.00000 0.00000 -0.00013 -0.00013 2.15568 A33 1.92079 0.00001 0.00000 0.00012 0.00012 1.92092 A34 1.91613 0.00000 0.00000 0.00002 0.00002 1.91615 A35 1.91613 0.00000 0.00000 0.00002 0.00002 1.91615 A36 1.91799 -0.00001 0.00000 -0.00011 -0.00011 1.91789 A37 1.91799 -0.00001 0.00000 -0.00011 -0.00011 1.91789 A38 1.87428 0.00002 0.00000 0.00004 0.00004 1.87432 A39 1.86430 0.00000 0.00000 -0.00001 -0.00001 1.86429 A40 1.54421 0.00000 0.00000 -0.00007 -0.00007 1.54413 A41 1.86487 0.00001 0.00000 0.00070 0.00070 1.86557 A42 2.21878 0.00000 0.00000 -0.00025 -0.00025 2.21853 A43 1.90231 0.00000 0.00000 -0.00003 -0.00003 1.90228 A44 1.99458 0.00000 0.00000 -0.00006 -0.00006 1.99452 A45 1.86430 0.00000 0.00000 -0.00001 -0.00001 1.86429 A46 1.54421 0.00000 0.00000 -0.00007 -0.00007 1.54413 A47 1.86487 0.00001 0.00000 0.00070 0.00070 1.86557 A48 2.21878 0.00000 0.00000 -0.00025 -0.00025 2.21853 A49 1.90231 0.00000 0.00000 -0.00003 -0.00003 1.90228 A50 1.99458 0.00000 0.00000 -0.00006 -0.00006 1.99452 A51 1.05622 0.00000 0.00000 -0.00068 -0.00068 1.05554 A52 1.82338 0.00002 0.00000 0.00061 0.00061 1.82399 A53 1.82338 0.00002 0.00000 0.00061 0.00061 1.82399 A54 1.86548 -0.00001 0.00000 -0.00004 -0.00004 1.86544 A55 1.86548 -0.00001 0.00000 -0.00004 -0.00004 1.86544 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.90007 0.00000 0.00000 0.00004 0.00004 -2.90002 D3 2.90007 0.00000 0.00000 -0.00004 -0.00004 2.90002 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.60068 0.00000 0.00000 -0.00024 -0.00024 -0.60093 D6 2.99618 0.00000 0.00000 0.00012 0.00012 2.99630 D7 1.13873 0.00000 0.00000 0.00010 0.00010 1.13883 D8 2.78370 0.00000 0.00000 -0.00020 -0.00020 2.78350 D9 0.09738 0.00000 0.00000 0.00016 0.00016 0.09754 D10 -1.76007 0.00000 0.00000 0.00015 0.00015 -1.75993 D11 0.60068 0.00000 0.00000 0.00024 0.00024 0.60093 D12 -2.99618 0.00000 0.00000 -0.00012 -0.00012 -2.99630 D13 -1.13873 0.00000 0.00000 -0.00010 -0.00010 -1.13883 D14 -2.78370 0.00000 0.00000 0.00020 0.00020 -2.78350 D15 -0.09738 0.00000 0.00000 -0.00016 -0.00016 -0.09754 D16 1.76007 0.00000 0.00000 -0.00015 -0.00015 1.75993 D17 -0.56898 0.00000 0.00000 -0.00023 -0.00023 -0.56921 D18 1.53623 0.00000 0.00000 -0.00026 -0.00026 1.53597 D19 -2.74979 0.00000 0.00000 -0.00024 -0.00024 -2.75003 D20 3.01190 0.00000 0.00000 0.00010 0.00010 3.01200 D21 -1.16608 0.00000 0.00000 0.00008 0.00008 -1.16600 D22 0.83108 0.00000 0.00000 0.00009 0.00009 0.83118 D23 1.22235 0.00000 0.00000 -0.00017 -0.00017 1.22219 D24 -2.95563 0.00000 0.00000 -0.00019 -0.00019 -2.95582 D25 -0.95846 0.00000 0.00000 -0.00018 -0.00018 -0.95864 D26 0.98643 0.00000 0.00000 0.00009 0.00009 0.98652 D27 -1.25660 0.00000 0.00000 0.00038 0.00038 -1.25622 D28 3.02041 0.00000 0.00000 0.00039 0.00039 3.02080 D29 -1.13286 0.00000 0.00000 0.00012 0.00012 -1.13274 D30 2.90730 0.00000 0.00000 0.00041 0.00041 2.90771 D31 0.90112 0.00000 0.00000 0.00042 0.00042 0.90154 D32 3.11369 0.00000 0.00000 0.00007 0.00007 3.11376 D33 0.87066 0.00000 0.00000 0.00036 0.00036 0.87103 D34 -1.13552 0.00000 0.00000 0.00037 0.00037 -1.13514 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.15994 0.00001 0.00000 -0.00005 -0.00005 -2.15999 D37 2.08923 0.00000 0.00000 -0.00005 -0.00005 2.08918 D38 -2.08924 0.00000 0.00000 0.00005 0.00005 -2.08918 D39 2.03401 0.00000 0.00000 0.00000 0.00000 2.03401 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 2.15994 -0.00001 0.00000 0.00005 0.00005 2.15999 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 -2.03401 0.00000 0.00000 0.00000 0.00000 -2.03401 D44 1.77253 -0.00001 0.00000 -0.00129 -0.00129 1.77124 D45 -0.41902 0.00000 0.00000 -0.00130 -0.00130 -0.42031 D46 -2.49093 -0.00001 0.00000 -0.00130 -0.00130 -2.49223 D47 0.56898 0.00000 0.00000 0.00023 0.00023 0.56921 D48 -3.01190 0.00000 0.00000 -0.00010 -0.00010 -3.01200 D49 -1.22235 0.00000 0.00000 0.00017 0.00017 -1.22219 D50 2.74979 0.00000 0.00000 0.00024 0.00024 2.75003 D51 -0.83108 0.00000 0.00000 -0.00009 -0.00009 -0.83118 D52 0.95846 0.00000 0.00000 0.00018 0.00018 0.95864 D53 -1.53623 0.00000 0.00000 0.00025 0.00025 -1.53597 D54 1.16608 0.00000 0.00000 -0.00008 -0.00008 1.16600 D55 2.95563 0.00000 0.00000 0.00019 0.00019 2.95582 D56 0.41902 0.00000 0.00000 0.00130 0.00130 0.42031 D57 -1.77253 0.00001 0.00000 0.00129 0.00129 -1.77124 D58 2.49093 0.00001 0.00000 0.00130 0.00130 2.49223 D59 -0.98643 0.00000 0.00000 -0.00009 -0.00009 -0.98652 D60 1.25660 0.00000 0.00000 -0.00038 -0.00038 1.25622 D61 -3.02041 0.00000 0.00000 -0.00039 -0.00039 -3.02080 D62 1.13286 0.00000 0.00000 -0.00012 -0.00012 1.13274 D63 -2.90730 0.00000 0.00000 -0.00041 -0.00041 -2.90771 D64 -0.90112 0.00000 0.00000 -0.00042 -0.00042 -0.90154 D65 -3.11369 0.00000 0.00000 -0.00007 -0.00007 -3.11376 D66 -0.87066 0.00000 0.00000 -0.00036 -0.00036 -0.87103 D67 1.13552 0.00000 0.00000 -0.00037 -0.00037 1.13514 D68 -0.45310 0.00000 0.00000 -0.00132 -0.00132 -0.45443 D69 1.26883 0.00001 0.00000 -0.00106 -0.00106 1.26778 D70 0.45310 0.00000 0.00000 0.00132 0.00132 0.45443 D71 -1.26883 -0.00001 0.00000 0.00106 0.00106 -1.26778 D72 2.59426 0.00000 0.00000 0.00026 0.00026 2.59452 D73 -2.59426 0.00000 0.00000 -0.00026 -0.00026 -2.59452 D74 -1.57676 0.00000 0.00000 0.00030 0.00030 -1.57647 D75 -0.48209 0.00000 0.00000 -0.00022 -0.00022 -0.48231 D76 0.48209 0.00000 0.00000 0.00022 0.00022 0.48231 D77 1.57676 0.00000 0.00000 -0.00030 -0.00030 1.57647 D78 -2.24032 0.00000 0.00000 -0.00061 -0.00061 -2.24093 D79 1.92790 -0.00001 0.00000 -0.00071 -0.00071 1.92719 D80 -0.15786 0.00000 0.00000 -0.00054 -0.00054 -0.15840 D81 2.24032 0.00000 0.00000 0.00061 0.00061 2.24093 D82 -1.92790 0.00001 0.00000 0.00071 0.00071 -1.92719 D83 0.15786 0.00000 0.00000 0.00054 0.00054 0.15840 D84 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D85 1.76600 -0.00001 0.00000 -0.00022 -0.00022 1.76578 D86 -2.00896 -0.00001 0.00000 -0.00080 -0.00080 -2.00976 D87 -1.76600 0.00001 0.00000 0.00022 0.00022 -1.76578 D88 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D89 2.50823 0.00000 0.00000 -0.00058 -0.00058 2.50765 D90 2.00896 0.00001 0.00000 0.00080 0.00080 2.00976 D91 -2.50823 0.00000 0.00000 0.00058 0.00058 -2.50765 D92 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D93 1.90999 0.00001 0.00000 0.00001 0.00001 1.91000 D94 -0.09860 0.00000 0.00000 -0.00033 -0.00033 -0.09893 D95 -2.69605 0.00001 0.00000 0.00024 0.00024 -2.69580 D96 -1.90999 -0.00001 0.00000 -0.00001 -0.00001 -1.91000 D97 0.09860 0.00000 0.00000 0.00033 0.00033 0.09893 D98 2.69605 -0.00001 0.00000 -0.00025 -0.00025 2.69580 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001723 0.001800 YES RMS Displacement 0.000451 0.001200 YES Predicted change in Energy=-9.831249D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4078 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3866 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3866 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0883 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5151 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0891 -DE/DX = 0.0 ! ! R8 R(3,17) 2.3158 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5582 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0989 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0955 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5151 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0955 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0989 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0891 -DE/DX = 0.0 ! ! R16 R(6,16) 2.3158 -DE/DX = 0.0 ! ! R17 R(11,19) 2.3488 -DE/DX = 0.0 ! ! R18 R(14,19) 2.3488 -DE/DX = 0.0 ! ! R19 R(15,18) 1.098 -DE/DX = 0.0 ! ! R20 R(15,19) 1.0987 -DE/DX = 0.0 ! ! R21 R(15,22) 1.4245 -DE/DX = 0.0 ! ! R22 R(15,23) 1.4245 -DE/DX = 0.0 ! ! R23 R(16,17) 1.3891 -DE/DX = 0.0 ! ! R24 R(16,20) 1.0773 -DE/DX = 0.0 ! ! R25 R(16,23) 1.3929 -DE/DX = 0.0 ! ! R26 R(17,21) 1.0773 -DE/DX = 0.0 ! ! R27 R(17,22) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.4553 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7783 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.2853 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.4553 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7783 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.2853 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.2561 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.2221 -DE/DX = 0.0 ! ! A9 A(2,3,17) 98.9763 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.5362 -DE/DX = 0.0 ! ! A11 A(4,3,17) 93.7019 -DE/DX = 0.0 ! ! A12 A(9,3,17) 99.6464 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.7314 -DE/DX = 0.0 ! ! A14 A(3,4,10) 107.6878 -DE/DX = 0.0 ! ! A15 A(3,4,14) 109.4887 -DE/DX = 0.0 ! ! A16 A(5,4,10) 109.2785 -DE/DX = 0.0 ! ! A17 A(5,4,14) 111.6662 -DE/DX = 0.0 ! ! A18 A(10,4,14) 105.6688 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.7314 -DE/DX = 0.0 ! ! A20 A(4,5,11) 111.6662 -DE/DX = 0.0 ! ! A21 A(4,5,13) 109.2785 -DE/DX = 0.0 ! ! A22 A(6,5,11) 109.4887 -DE/DX = 0.0 ! ! A23 A(6,5,13) 107.6878 -DE/DX = 0.0 ! ! A24 A(11,5,13) 105.6688 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.2561 -DE/DX = 0.0 ! ! A26 A(1,6,12) 119.2221 -DE/DX = 0.0 ! ! A27 A(1,6,16) 98.9763 -DE/DX = 0.0 ! ! A28 A(5,6,12) 115.5362 -DE/DX = 0.0 ! ! A29 A(5,6,16) 93.7019 -DE/DX = 0.0 ! ! A30 A(12,6,16) 99.6464 -DE/DX = 0.0 ! ! A31 A(5,11,19) 123.5187 -DE/DX = 0.0 ! ! A32 A(4,14,19) 123.5187 -DE/DX = 0.0 ! ! A33 A(18,15,19) 110.0534 -DE/DX = 0.0 ! ! A34 A(18,15,22) 109.786 -DE/DX = 0.0 ! ! A35 A(18,15,23) 109.786 -DE/DX = 0.0 ! ! A36 A(19,15,22) 109.893 -DE/DX = 0.0 ! ! A37 A(19,15,23) 109.893 -DE/DX = 0.0 ! ! A38 A(22,15,23) 107.3882 -DE/DX = 0.0 ! ! A39 A(6,16,17) 106.8165 -DE/DX = 0.0 ! ! A40 A(6,16,20) 88.4766 -DE/DX = 0.0 ! ! A41 A(6,16,23) 106.8493 -DE/DX = 0.0 ! ! A42 A(17,16,20) 127.1269 -DE/DX = 0.0 ! ! A43 A(17,16,23) 108.9943 -DE/DX = 0.0 ! ! A44 A(20,16,23) 114.2811 -DE/DX = 0.0 ! ! A45 A(3,17,16) 106.8165 -DE/DX = 0.0 ! ! A46 A(3,17,21) 88.4766 -DE/DX = 0.0 ! ! A47 A(3,17,22) 106.8493 -DE/DX = 0.0 ! ! A48 A(16,17,21) 127.1269 -DE/DX = 0.0 ! ! A49 A(16,17,22) 108.9943 -DE/DX = 0.0 ! ! A50 A(21,17,22) 114.2811 -DE/DX = 0.0 ! ! A51 A(11,19,14) 60.5167 -DE/DX = 0.0 ! ! A52 A(11,19,15) 104.4719 -DE/DX = 0.0 ! ! A53 A(14,19,15) 104.4719 -DE/DX = 0.0 ! ! A54 A(15,22,17) 106.8841 -DE/DX = 0.0 ! ! A55 A(15,23,16) 106.8841 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -166.1616 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 166.1616 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -34.4165 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 171.6685 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) 65.2444 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 159.4943 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) 5.5793 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) -100.8448 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 34.4165 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -171.6685 -DE/DX = 0.0 ! ! D13 D(1,2,3,17) -65.2444 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -159.4943 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -5.5793 -DE/DX = 0.0 ! ! D16 D(8,2,3,17) 100.8448 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -32.5999 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 88.0195 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -157.5515 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) 172.5691 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -66.8115 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 47.6175 -DE/DX = 0.0 ! ! D23 D(17,3,4,5) 70.0357 -DE/DX = 0.0 ! ! D24 D(17,3,4,10) -169.3449 -DE/DX = 0.0 ! ! D25 D(17,3,4,14) -54.9159 -DE/DX = 0.0 ! ! D26 D(2,3,17,16) 56.5182 -DE/DX = 0.0 ! ! D27 D(2,3,17,21) -71.9978 -DE/DX = 0.0 ! ! D28 D(2,3,17,22) 173.0567 -DE/DX = 0.0 ! ! D29 D(4,3,17,16) -64.908 -DE/DX = 0.0 ! ! D30 D(4,3,17,21) 166.576 -DE/DX = 0.0 ! ! D31 D(4,3,17,22) 51.6305 -DE/DX = 0.0 ! ! D32 D(9,3,17,16) 178.4012 -DE/DX = 0.0 ! ! D33 D(9,3,17,21) 49.8853 -DE/DX = 0.0 ! ! D34 D(9,3,17,22) -65.0602 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) -123.7555 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) 119.7043 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -119.7044 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 116.5401 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 0.0 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 123.7555 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) 0.0 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) -116.5402 -DE/DX = 0.0 ! ! D44 D(3,4,14,19) 101.5585 -DE/DX = 0.0 ! ! D45 D(5,4,14,19) -24.0079 -DE/DX = 0.0 ! ! D46 D(10,4,14,19) -142.7197 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) 32.6 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) -172.569 -DE/DX = 0.0 ! ! D49 D(4,5,6,16) -70.0357 -DE/DX = 0.0 ! ! D50 D(11,5,6,1) 157.5516 -DE/DX = 0.0 ! ! D51 D(11,5,6,12) -47.6175 -DE/DX = 0.0 ! ! D52 D(11,5,6,16) 54.9159 -DE/DX = 0.0 ! ! D53 D(13,5,6,1) -88.0194 -DE/DX = 0.0 ! ! D54 D(13,5,6,12) 66.8116 -DE/DX = 0.0 ! ! D55 D(13,5,6,16) 169.3449 -DE/DX = 0.0 ! ! D56 D(4,5,11,19) 24.008 -DE/DX = 0.0 ! ! D57 D(6,5,11,19) -101.5584 -DE/DX = 0.0 ! ! D58 D(13,5,11,19) 142.7198 -DE/DX = 0.0 ! ! D59 D(1,6,16,17) -56.5182 -DE/DX = 0.0 ! ! D60 D(1,6,16,20) 71.9978 -DE/DX = 0.0 ! ! D61 D(1,6,16,23) -173.0567 -DE/DX = 0.0 ! ! D62 D(5,6,16,17) 64.908 -DE/DX = 0.0 ! ! D63 D(5,6,16,20) -166.576 -DE/DX = 0.0 ! ! D64 D(5,6,16,23) -51.6305 -DE/DX = 0.0 ! ! D65 D(12,6,16,17) -178.4012 -DE/DX = 0.0 ! ! D66 D(12,6,16,20) -49.8853 -DE/DX = 0.0 ! ! D67 D(12,6,16,23) 65.0602 -DE/DX = 0.0 ! ! D68 D(5,11,19,14) -25.9609 -DE/DX = 0.0 ! ! D69 D(5,11,19,15) 72.6988 -DE/DX = 0.0 ! ! D70 D(4,14,19,11) 25.9609 -DE/DX = 0.0 ! ! D71 D(4,14,19,15) -72.6988 -DE/DX = 0.0 ! ! D72 D(18,15,19,11) 148.6401 -DE/DX = 0.0 ! ! D73 D(18,15,19,14) -148.6401 -DE/DX = 0.0 ! ! D74 D(22,15,19,11) -90.3419 -DE/DX = 0.0 ! ! D75 D(22,15,19,14) -27.622 -DE/DX = 0.0 ! ! D76 D(23,15,19,11) 27.622 -DE/DX = 0.0 ! ! D77 D(23,15,19,14) 90.3419 -DE/DX = 0.0 ! ! D78 D(18,15,22,17) -128.3609 -DE/DX = 0.0 ! ! D79 D(19,15,22,17) 110.4604 -DE/DX = 0.0 ! ! D80 D(23,15,22,17) -9.0447 -DE/DX = 0.0 ! ! D81 D(18,15,23,16) 128.3609 -DE/DX = 0.0 ! ! D82 D(19,15,23,16) -110.4604 -DE/DX = 0.0 ! ! D83 D(22,15,23,16) 9.0447 -DE/DX = 0.0 ! ! D84 D(6,16,17,3) 0.0 -DE/DX = 0.0 ! ! D85 D(6,16,17,21) 101.1843 -DE/DX = 0.0 ! ! D86 D(6,16,17,22) -115.1048 -DE/DX = 0.0 ! ! D87 D(20,16,17,3) -101.1843 -DE/DX = 0.0 ! ! D88 D(20,16,17,21) 0.0 -DE/DX = 0.0 ! ! D89 D(20,16,17,22) 143.7109 -DE/DX = 0.0 ! ! D90 D(23,16,17,3) 115.1048 -DE/DX = 0.0 ! ! D91 D(23,16,17,21) -143.7109 -DE/DX = 0.0 ! ! D92 D(23,16,17,22) 0.0 -DE/DX = 0.0 ! ! D93 D(6,16,23,15) 109.4343 -DE/DX = 0.0 ! ! D94 D(17,16,23,15) -5.6494 -DE/DX = 0.0 ! ! D95 D(20,16,23,15) -154.4722 -DE/DX = 0.0 ! ! D96 D(3,17,22,15) -109.4342 -DE/DX = 0.0 ! ! D97 D(16,17,22,15) 5.6494 -DE/DX = 0.0 ! ! D98 D(21,17,22,15) 154.4723 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.461052 0.445959 0.045585 2 6 0 -1.461049 1.853738 0.045580 3 6 0 -2.403456 2.514400 0.818837 4 6 0 -2.850806 1.928955 2.142716 5 6 0 -2.850809 0.370765 2.142723 6 6 0 -2.403462 -0.214692 0.818848 7 1 0 -0.895323 -0.094544 -0.710854 8 1 0 -0.895317 2.394233 -0.710864 9 1 0 -2.505776 3.594554 0.724638 10 1 0 -2.161797 2.291766 2.918079 11 1 0 -3.833860 -0.033700 2.407695 12 1 0 -2.505787 -1.294846 0.724659 13 1 0 -2.161802 0.007958 2.918088 14 1 0 -3.833855 2.333428 2.407685 15 6 0 -6.010427 1.149863 1.038187 16 6 0 -4.319478 0.455281 -0.295988 17 6 0 -4.319475 1.844425 -0.295994 18 1 0 -7.087245 1.149864 0.823525 19 1 0 -5.842735 1.149867 2.124002 20 1 0 -4.039725 -0.194941 -1.108052 21 1 0 -4.039719 2.494640 -1.108064 22 8 0 -5.402254 2.297784 0.453819 23 8 0 -5.402259 0.001934 0.453828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407779 0.000000 3 C 2.400935 1.386554 0.000000 4 C 2.920386 2.516956 1.515099 0.000000 5 C 2.516956 2.920386 2.558900 1.558190 0.000000 6 C 1.386554 2.400935 2.729092 2.558900 1.515099 7 H 1.088299 2.165189 3.379498 4.007659 3.490465 8 H 2.165189 1.088299 2.151489 3.490465 4.007659 9 H 3.386179 2.140798 1.089071 2.214545 3.538760 10 H 3.485580 2.989008 2.124802 1.098887 2.183153 11 H 3.382285 3.843468 3.326160 2.211024 1.095532 12 H 2.140798 3.386179 3.811784 3.538760 2.214545 13 H 2.989008 3.485579 3.278339 2.183153 1.098887 14 H 3.843468 3.382285 2.145514 1.095532 2.211024 15 C 4.709305 4.709305 3.862683 3.436593 3.436593 16 C 2.878777 3.200464 3.025549 3.205619 2.848059 17 C 3.200464 2.878778 2.315781 2.848060 3.205619 18 H 5.723174 5.723174 4.878510 4.504960 4.504960 19 H 4.900454 4.900454 3.923525 3.091758 3.091758 20 H 2.896755 3.489631 3.705511 4.061030 3.507290 21 H 3.489631 2.896755 2.527982 3.507290 4.061030 22 O 4.373669 3.987096 3.028688 3.081931 3.616029 23 O 3.987096 4.373669 3.929190 3.616029 3.081931 6 7 8 9 10 6 C 0.000000 7 H 2.151490 0.000000 8 H 3.379498 2.488777 0.000000 9 H 3.811784 4.273598 2.468809 0.000000 10 H 3.278339 4.524112 3.844958 2.574249 0.000000 11 H 2.145514 4.285330 4.924967 4.214346 2.909309 12 H 1.089071 2.468809 4.273598 4.889400 4.218200 13 H 2.124802 3.844957 4.524111 4.218199 2.283808 14 H 3.326160 4.924967 4.285330 2.487344 1.748718 15 C 3.862682 5.547250 5.547250 4.284554 4.432819 16 C 2.315781 3.492743 3.956833 3.766461 4.284681 17 C 3.025548 3.956833 3.492744 2.719218 3.896916 18 H 4.878509 6.499444 6.499444 5.193857 5.472763 19 H 3.923525 5.836253 5.836254 4.366922 3.934945 20 H 2.527982 3.170980 4.092540 4.480182 5.091175 21 H 3.705510 4.092539 3.170980 2.630892 4.447199 22 O 3.929190 5.233749 4.655993 3.185050 4.071017 23 O 3.028688 4.655992 5.233749 4.622756 4.670809 11 12 13 14 15 11 H 0.000000 12 H 2.487344 0.000000 13 H 1.748718 2.574249 0.000000 14 H 2.367128 4.214346 2.909309 0.000000 15 C 2.830869 4.284554 4.432819 2.830869 0.000000 16 C 2.790132 2.719217 3.896916 3.327629 2.263134 17 C 3.327629 3.766460 4.284681 2.790131 2.263134 18 H 3.807222 5.193856 5.472763 3.807221 1.098006 19 H 2.348807 4.366922 3.934946 2.348806 1.098688 20 H 3.525459 2.630891 4.447198 4.335371 3.209129 21 H 4.335371 4.480181 5.091175 3.525459 3.209129 22 O 3.422472 4.622755 4.670809 2.505742 1.424459 23 O 2.505742 3.185049 4.071017 3.422471 1.424459 16 17 18 19 20 16 C 0.000000 17 C 1.389144 0.000000 18 H 3.065337 3.065337 0.000000 19 H 2.942638 2.942638 1.800013 0.000000 20 H 1.077264 2.212852 3.850567 3.937706 0.000000 21 H 2.212852 1.077264 3.850567 3.937706 2.689581 22 O 2.264825 1.392898 2.072099 2.073946 3.241852 23 O 1.392898 2.264825 2.072099 2.073946 2.082001 21 22 23 21 H 0.000000 22 O 2.082001 0.000000 23 O 3.241852 2.295850 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 -2.109931 0.703890 -0.725987 2 6 0 -2.109932 -0.703889 -0.725987 3 6 0 -1.193978 -1.364546 0.078433 4 6 0 -0.791265 -0.779095 1.416565 5 6 0 -0.791265 0.779095 1.416565 6 6 0 -1.193977 1.364546 0.078434 7 1 0 -2.649983 1.244389 -1.500971 8 1 0 -2.649983 -1.244388 -1.500971 9 1 0 -1.088555 -2.444700 -0.012277 10 1 0 -1.505881 -1.141904 2.168393 11 1 0 0.182348 1.183564 1.714345 12 1 0 -1.088554 2.444700 -0.012276 13 1 0 -1.505882 1.141904 2.168393 14 1 0 0.182348 -1.183564 1.714344 15 6 0 2.403609 0.000000 0.418585 16 6 0 0.758339 0.694572 -0.971536 17 6 0 0.758339 -0.694572 -0.971536 18 1 0 3.487018 0.000000 0.240145 19 1 0 2.199607 -0.000001 1.498167 20 1 0 0.505968 1.344791 -1.792525 21 1 0 0.505968 -1.344790 -1.792526 22 8 0 1.815372 -1.147925 -0.185841 23 8 0 1.815372 1.147925 -0.185840 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9101342 1.0129989 0.9488837 ********************************************************************** 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 -- -19.17683 -19.17683 -10.29231 -10.23859 -10.23800 Alpha occ. eigenvalues -- -10.18642 -10.18640 -10.18036 -10.18018 -10.16936 Alpha occ. eigenvalues -- -10.16885 -1.10716 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60400 Alpha occ. eigenvalues -- -0.58467 -0.53238 -0.51156 -0.49417 -0.47019 Alpha occ. eigenvalues -- -0.44672 -0.44352 -0.44106 -0.40558 -0.39791 Alpha occ. eigenvalues -- -0.38962 -0.38414 -0.37331 -0.35526 -0.34883 Alpha occ. eigenvalues -- -0.32855 -0.31941 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18559 Alpha virt. eigenvalues -- -0.00700 0.01023 0.08383 0.11233 0.11913 Alpha virt. eigenvalues -- 0.12245 0.12317 0.13517 0.14425 0.14525 Alpha virt. eigenvalues -- 0.16393 0.17144 0.17766 0.19268 0.19776 Alpha virt. eigenvalues -- 0.20301 0.22894 0.23614 0.24277 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31367 0.32664 0.37018 0.43219 Alpha virt. eigenvalues -- 0.47397 0.47803 0.49138 0.50834 0.52319 Alpha virt. eigenvalues -- 0.54656 0.54790 0.54867 0.56892 0.57934 Alpha virt. eigenvalues -- 0.60744 0.61336 0.61827 0.63629 0.66308 Alpha virt. eigenvalues -- 0.67866 0.71279 0.72291 0.74094 0.75188 Alpha virt. eigenvalues -- 0.77537 0.79575 0.79883 0.81073 0.82850 Alpha virt. eigenvalues -- 0.84231 0.85443 0.86446 0.88061 0.88446 Alpha virt. eigenvalues -- 0.88521 0.88710 0.89804 0.91389 0.93717 Alpha virt. eigenvalues -- 0.94032 0.95131 1.00785 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02735 1.09219 1.09927 1.11416 1.14931 Alpha virt. eigenvalues -- 1.15193 1.18966 1.20408 1.25124 1.26441 Alpha virt. eigenvalues -- 1.36737 1.37045 1.39838 1.42707 1.43213 Alpha virt. eigenvalues -- 1.43859 1.47572 1.49212 1.52643 1.58530 Alpha virt. eigenvalues -- 1.64000 1.66099 1.72044 1.72338 1.75850 Alpha virt. eigenvalues -- 1.77095 1.79420 1.86005 1.87782 1.88540 Alpha virt. eigenvalues -- 1.90837 1.93573 1.95827 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98108 2.00053 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0.00000 0.00000 0.00001 -0.00008 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00079 187 4XY 0.00000 0.00161 188 4XZ 0.00000 0.00000 0.00045 189 4YZ 0.00000 0.00000 0.00000 0.00151 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.70501 3 2PX 0.64904 4 2PY 0.74795 5 2PZ 0.68308 6 3S 0.50000 7 3PX 0.32184 8 3PY 0.20202 9 3PZ 0.30122 10 4XX -0.01175 11 4YY 0.00155 12 4ZZ -0.00529 13 4XY 0.00869 14 4XZ 0.00540 15 4YZ 0.00996 16 2 C 1S 1.99191 17 2S 0.70501 18 2PX 0.64904 19 2PY 0.74795 20 2PZ 0.68308 21 3S 0.50000 22 3PX 0.32184 23 3PY 0.20202 24 3PZ 0.30122 25 4XX -0.01175 26 4YY 0.00155 27 4ZZ -0.00529 28 4XY 0.00869 29 4XZ 0.00540 30 4YZ 0.00996 31 3 C 1S 1.99262 32 2S 0.70384 33 2PX 0.61247 34 2PY 0.72536 35 2PZ 0.68236 36 3S 0.59615 37 3PX 0.32754 38 3PY 0.24310 39 3PZ 0.25808 40 4XX -0.01514 41 4YY 0.01157 42 4ZZ -0.00537 43 4XY 0.00395 44 4XZ 0.00662 45 4YZ 0.00631 46 4 C 1S 1.99220 47 2S 0.68131 48 2PX 0.72501 49 2PY 0.68460 50 2PZ 0.69615 51 3S 0.58936 52 3PX 0.33284 53 3PY 0.27008 54 3PZ 0.28730 55 4XX 0.00505 56 4YY -0.00217 57 4ZZ -0.00061 58 4XY 0.00716 59 4XZ 0.00968 60 4YZ 0.00762 61 5 C 1S 1.99220 62 2S 0.68131 63 2PX 0.72501 64 2PY 0.68460 65 2PZ 0.69615 66 3S 0.58936 67 3PX 0.33284 68 3PY 0.27008 69 3PZ 0.28730 70 4XX 0.00505 71 4YY -0.00217 72 4ZZ -0.00061 73 4XY 0.00716 74 4XZ 0.00968 75 4YZ 0.00762 76 6 C 1S 1.99262 77 2S 0.70384 78 2PX 0.61247 79 2PY 0.72536 80 2PZ 0.68236 81 3S 0.59615 82 3PX 0.32754 83 3PY 0.24310 84 3PZ 0.25808 85 4XX -0.01514 86 4YY 0.01157 87 4ZZ -0.00537 88 4XY 0.00395 89 4XZ 0.00662 90 4YZ 0.00631 91 7 H 1S 0.53307 92 2S 0.35111 93 8 H 1S 0.53307 94 2S 0.35111 95 9 H 1S 0.53359 96 2S 0.34361 97 10 H 1S 0.52953 98 2S 0.32409 99 11 H 1S 0.53199 100 2S 0.32143 101 12 H 1S 0.53359 102 2S 0.34361 103 13 H 1S 0.52953 104 2S 0.32409 105 14 H 1S 0.53199 106 2S 0.32143 107 15 C 1S 1.99193 108 2S 0.70991 109 2PX 0.73000 110 2PY 0.53057 111 2PZ 0.72492 112 3S 0.45535 113 3PX 0.24767 114 3PY 0.09849 115 3PZ 0.23701 116 4XX 0.01406 117 4YY 0.00335 118 4ZZ 0.01373 119 4XY 0.01768 120 4XZ 0.00681 121 4YZ 0.01937 122 16 C 1S 1.99219 123 2S 0.70394 124 2PX 0.59322 125 2PY 0.75711 126 2PZ 0.65427 127 3S 0.49495 128 3PX 0.25395 129 3PY 0.17395 130 3PZ 0.26756 131 4XX -0.00744 132 4YY 0.00527 133 4ZZ -0.00003 134 4XY 0.01112 135 4XZ 0.01091 136 4YZ 0.01425 137 17 C 1S 1.99219 138 2S 0.70394 139 2PX 0.59322 140 2PY 0.75711 141 2PZ 0.65427 142 3S 0.49495 143 3PX 0.25395 144 3PY 0.17395 145 3PZ 0.26756 146 4XX -0.00744 147 4YY 0.00527 148 4ZZ -0.00003 149 4XY 0.01112 150 4XZ 0.01091 151 4YZ 0.01425 152 18 H 1S 0.54013 153 2S 0.30934 154 19 H 1S 0.54159 155 2S 0.31785 156 20 H 1S 0.52970 157 2S 0.30214 158 21 H 1S 0.52970 159 2S 0.30214 160 22 O 1S 1.99234 161 2S 0.89931 162 2PX 0.93709 163 2PY 0.96356 164 2PZ 1.01225 165 3S 1.00627 166 3PX 0.52130 167 3PY 0.55960 168 3PZ 0.56870 169 4XX 0.00127 170 4YY -0.00122 171 4ZZ -0.00483 172 4XY 0.00765 173 4XZ 0.00371 174 4YZ 0.00696 175 23 O 1S 1.99234 176 2S 0.89931 177 2PX 0.93709 178 2PY 0.96356 179 2PZ 1.01225 180 3S 1.00627 181 3PX 0.52130 182 3PY 0.55960 183 3PZ 0.56870 184 4XX 0.00127 185 4YY -0.00122 186 4ZZ -0.00483 187 4XY 0.00765 188 4XZ 0.00371 189 4YZ 0.00696 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906173 0.509842 -0.043932 -0.031236 -0.023511 0.553534 2 C 0.509842 4.906173 0.553534 -0.023511 -0.031236 -0.043932 3 C -0.043932 0.553534 4.999204 0.374468 -0.033019 -0.022717 4 C -0.031236 -0.023511 0.374468 5.060694 0.333678 -0.033019 5 C -0.023511 -0.031236 -0.033019 0.333678 5.060694 0.374468 6 C 0.553534 -0.043932 -0.022717 -0.033019 0.374468 4.999204 7 H 0.367128 -0.051753 0.006078 -0.000156 0.005699 -0.052129 8 H -0.051753 0.367128 -0.052129 0.005699 -0.000156 0.006078 9 H 0.007379 -0.042417 0.361913 -0.051204 0.005214 0.000137 10 H 0.001687 -0.005861 -0.039428 0.375813 -0.034055 0.002384 11 H 0.003491 0.001074 0.001388 -0.027678 0.352728 -0.033815 12 H -0.042417 0.007379 0.000137 0.005214 -0.051204 0.361913 13 H -0.005861 0.001687 0.002384 -0.034055 0.375813 -0.039428 14 H 0.001074 0.003491 -0.033815 0.352728 -0.027678 0.001388 15 C -0.000126 -0.000126 0.000260 -0.000450 -0.000450 0.000260 16 C -0.016892 -0.022833 -0.006326 -0.014431 -0.004110 0.109560 17 C -0.022834 -0.016892 0.109560 -0.004110 -0.014431 -0.006326 18 H 0.000006 0.000006 -0.000074 0.000066 0.000066 -0.000074 19 H -0.000062 -0.000062 0.000714 0.000525 0.000525 0.000714 20 H -0.004208 0.002102 0.001039 0.000286 0.000460 -0.018598 21 H 0.002102 -0.004208 -0.018598 0.000460 0.000286 0.001039 22 O 0.000474 0.000580 -0.010803 -0.004530 0.000322 -0.000389 23 O 0.000580 0.000474 -0.000389 0.000322 -0.004530 -0.010803 7 8 9 10 11 12 1 C 0.367128 -0.051753 0.007379 0.001687 0.003491 -0.042417 2 C -0.051753 0.367128 -0.042417 -0.005861 0.001074 0.007379 3 C 0.006078 -0.052129 0.361913 -0.039428 0.001388 0.000137 4 C -0.000156 0.005699 -0.051204 0.375813 -0.027678 0.005214 5 C 0.005699 -0.000156 0.005214 -0.034055 0.352728 -0.051204 6 C -0.052129 0.006078 0.000137 0.002384 -0.033815 0.361913 7 H 0.624234 -0.007408 -0.000145 -0.000001 -0.000199 -0.007996 8 H -0.007408 0.624234 -0.007996 -0.000050 0.000017 -0.000145 9 H -0.000145 -0.007996 0.613635 -0.000655 -0.000156 -0.000004 10 H -0.000001 -0.000050 -0.000655 0.602087 0.004405 -0.000112 11 H -0.000199 0.000017 -0.000156 0.004405 0.605913 -0.000666 12 H -0.007996 -0.000145 -0.000004 -0.000112 -0.000666 0.613635 13 H -0.000050 -0.000001 -0.000112 -0.012449 -0.042564 -0.000655 14 H 0.000017 -0.000199 -0.000666 -0.042564 -0.012413 -0.000156 15 C 0.000000 0.000000 -0.000038 -0.000014 -0.000297 -0.000038 16 C 0.000631 -0.000074 0.001100 0.000342 -0.010529 -0.008896 17 C -0.000074 0.000631 -0.008896 0.002064 0.000552 0.001100 18 H 0.000000 0.000000 0.000000 -0.000002 0.000260 0.000000 19 H 0.000000 0.000000 0.000009 0.000088 -0.001811 0.000009 20 H 0.000298 0.000020 -0.000033 0.000003 0.000523 -0.000381 21 H 0.000020 0.000298 -0.000381 -0.000059 -0.000050 -0.000033 22 O 0.000001 -0.000014 0.000524 0.000030 0.000125 -0.000011 23 O -0.000014 0.000001 -0.000011 -0.000028 0.013119 0.000524 13 14 15 16 17 18 1 C -0.005861 0.001074 -0.000126 -0.016892 -0.022834 0.000006 2 C 0.001687 0.003491 -0.000126 -0.022833 -0.016892 0.000006 3 C 0.002384 -0.033815 0.000260 -0.006326 0.109560 -0.000074 4 C -0.034055 0.352728 -0.000450 -0.014431 -0.004110 0.000066 5 C 0.375813 -0.027678 -0.000450 -0.004110 -0.014431 0.000066 6 C -0.039428 0.001388 0.000260 0.109560 -0.006326 -0.000074 7 H -0.000050 0.000017 0.000000 0.000631 -0.000074 0.000000 8 H -0.000001 -0.000199 0.000000 -0.000074 0.000631 0.000000 9 H -0.000112 -0.000666 -0.000038 0.001100 -0.008896 0.000000 10 H -0.012449 -0.042564 -0.000014 0.000342 0.002064 -0.000002 11 H -0.042564 -0.012413 -0.000297 -0.010529 0.000552 0.000260 12 H -0.000655 -0.000156 -0.000038 -0.008896 0.001100 0.000000 13 H 0.602087 0.004405 -0.000014 0.002064 0.000342 -0.000002 14 H 0.004405 0.605913 -0.000297 0.000552 -0.010529 0.000260 15 C -0.000014 -0.000297 4.669078 -0.058168 -0.058168 0.366234 16 C 0.002064 0.000552 -0.058168 4.923722 0.490351 0.003983 17 C 0.000342 -0.010529 -0.058168 0.490351 4.923722 0.003983 18 H -0.000002 0.000260 0.366234 0.003983 0.003983 0.618331 19 H 0.000088 -0.001811 0.360605 0.004889 0.004889 -0.072770 20 H -0.000059 -0.000050 0.005649 0.381038 -0.042179 0.000081 21 H 0.000003 0.000523 0.005649 -0.042179 0.381038 0.000081 22 O -0.000028 0.013119 0.255651 -0.039172 0.230608 -0.035481 23 O 0.000030 0.000125 0.255651 0.230608 -0.039172 -0.035481 19 20 21 22 23 1 C -0.000062 -0.004208 0.002102 0.000474 0.000580 2 C -0.000062 0.002102 -0.004208 0.000580 0.000474 3 C 0.000714 0.001039 -0.018598 -0.010803 -0.000389 4 C 0.000525 0.000286 0.000460 -0.004530 0.000322 5 C 0.000525 0.000460 0.000286 0.000322 -0.004530 6 C 0.000714 -0.018598 0.001039 -0.000389 -0.010803 7 H 0.000000 0.000298 0.000020 0.000001 -0.000014 8 H 0.000000 0.000020 0.000298 -0.000014 0.000001 9 H 0.000009 -0.000033 -0.000381 0.000524 -0.000011 10 H 0.000088 0.000003 -0.000059 0.000030 -0.000028 11 H -0.001811 0.000523 -0.000050 0.000125 0.013119 12 H 0.000009 -0.000381 -0.000033 -0.000011 0.000524 13 H 0.000088 -0.000059 0.000003 -0.000028 0.000030 14 H -0.001811 -0.000050 0.000523 0.013119 0.000125 15 C 0.360605 0.005649 0.005649 0.255651 0.255651 16 C 0.004889 0.381038 -0.042179 -0.039172 0.230608 17 C 0.004889 -0.042179 0.381038 0.230608 -0.039172 18 H -0.072770 0.000081 0.000081 -0.035481 -0.035481 19 H 0.665558 -0.000393 -0.000393 -0.050936 -0.050936 20 H -0.000393 0.540662 -0.000190 0.002500 -0.036729 21 H -0.000393 -0.000190 0.540662 -0.036729 0.002500 22 O -0.050936 0.002500 -0.036729 8.190606 -0.042485 23 O -0.050936 -0.036729 0.002500 -0.042485 8.190607 Mulliken charges: 1 1 C -0.110640 2 C -0.110640 3 C -0.149449 4 C -0.285572 5 C -0.285572 6 C -0.149449 7 H 0.115819 8 H 0.115819 9 H 0.122803 10 H 0.146376 11 H 0.146582 12 H 0.122803 13 H 0.146376 14 H 0.146582 15 C 0.199147 16 C 0.074771 17 C 0.074771 18 H 0.150525 19 H 0.140559 20 H 0.168160 21 H 0.168160 22 O -0.473964 23 O -0.473964 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005179 2 C 0.005179 3 C -0.026646 4 C 0.007386 5 C 0.007386 6 C -0.026646 15 C 0.490230 16 C 0.242930 17 C 0.242930 22 O -0.473964 23 O -0.473964 APT charges: 1 1 C -0.099190 2 C -0.099190 3 C 0.123485 4 C 0.068885 5 C 0.068885 6 C 0.123485 7 H 0.001907 8 H 0.001907 9 H -0.027063 10 H -0.041873 11 H -0.021235 12 H -0.027063 13 H -0.041873 14 H -0.021235 15 C 0.788371 16 C 0.345472 17 C 0.345472 18 H -0.078382 19 H -0.070639 20 H 0.008269 21 H 0.008269 22 O -0.678333 23 O -0.678332 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097283 2 C -0.097282 3 C 0.096421 4 C 0.005777 5 C 0.005777 6 C 0.096422 15 C 0.639350 16 C 0.353741 17 C 0.353741 22 O -0.678333 23 O -0.678332 Electronic spatial extent (au): = 1462.6308 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2917 Y= 0.0000 Z= -0.2509 Tot= 0.3847 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0625 YY= -66.2559 ZZ= -61.0979 XY= 0.0000 XZ= 2.5947 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5904 YY= -1.7838 ZZ= 3.3742 XY= 0.0000 XZ= 2.5947 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3172 YYY= 0.0000 ZZZ= -4.5888 XYY= -4.5831 XXY= 0.0000 XXZ= 2.3150 XZZ= 4.2933 YZZ= 0.0000 YYZ= -4.6330 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.0954 YYYY= -454.0209 ZZZZ= -400.7570 XXXY= 0.0000 XXXZ= 25.2736 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.4328 ZZZY= 0.0000 XXYY= -270.2545 XXZZ= -230.4221 YYZZ= -137.0069 XXYZ= 0.0000 YYXZ= 2.4779 ZZXY= 0.0000 N-N= 6.505669213420D+02 E-N=-2.466102921072D+03 KE= 4.958571263142D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176834 29.026206 2 O -19.176830 29.026295 3 O -10.292306 15.888381 4 O -10.238586 15.880965 5 O -10.238004 15.892086 6 O -10.186423 15.890009 7 O -10.186401 15.884500 8 O -10.180357 15.882764 9 O -10.180181 15.889177 10 O -10.169356 15.876086 11 O -10.168854 15.885788 12 O -1.107164 2.296496 13 O -1.013190 2.785721 14 O -0.829079 1.400567 15 O -0.765913 1.721708 16 O -0.733692 1.473751 17 O -0.728679 1.513980 18 O -0.643763 1.895250 19 O -0.614532 1.756506 20 O -0.603995 1.457195 21 O -0.584669 1.408493 22 O -0.532380 1.336138 23 O -0.511560 1.178497 24 O -0.494170 0.996020 25 O -0.470186 1.352511 26 O -0.446722 1.573916 27 O -0.443522 1.145955 28 O -0.441060 1.571190 29 O -0.405581 1.357400 30 O -0.397912 1.213044 31 O -0.389625 1.719807 32 O -0.384140 1.292048 33 O -0.373306 1.574190 34 O -0.355256 2.367773 35 O -0.348834 1.413424 36 O -0.328552 1.795912 37 O -0.319412 1.471034 38 O -0.317079 1.391272 39 O -0.286264 1.368274 40 O -0.198003 1.279363 41 O -0.185588 1.798871 42 V -0.006997 1.479281 43 V 0.010234 1.673670 44 V 0.083828 0.940309 45 V 0.112332 0.984845 46 V 0.119129 1.771314 47 V 0.122445 1.841455 48 V 0.123166 0.999861 49 V 0.135174 1.073625 50 V 0.144251 1.535406 51 V 0.145253 1.041362 52 V 0.163926 1.653166 53 V 0.171437 1.388938 54 V 0.177665 1.367834 55 V 0.192677 1.271058 56 V 0.197764 2.352881 57 V 0.203010 1.219761 58 V 0.228941 1.313976 59 V 0.236141 1.143844 60 V 0.242770 1.413399 61 V 0.249121 1.439760 62 V 0.304394 1.683511 63 V 0.313666 1.479550 64 V 0.326636 1.752541 65 V 0.370179 2.525690 66 V 0.432192 1.929730 67 V 0.473972 1.814253 68 V 0.478032 1.842541 69 V 0.491382 1.616210 70 V 0.508337 2.037450 71 V 0.523192 2.094380 72 V 0.546561 2.522393 73 V 0.547896 1.756437 74 V 0.548674 2.107035 75 V 0.568918 2.371174 76 V 0.579341 2.172061 77 V 0.607442 2.323948 78 V 0.613359 1.951054 79 V 0.618273 1.942642 80 V 0.636293 2.358617 81 V 0.663081 2.521673 82 V 0.678656 2.532194 83 V 0.712789 2.399256 84 V 0.722913 2.418301 85 V 0.740940 2.512456 86 V 0.751880 2.579640 87 V 0.775371 2.174520 88 V 0.795753 2.394497 89 V 0.798831 2.615012 90 V 0.810728 2.532908 91 V 0.828499 2.500824 92 V 0.842306 2.285610 93 V 0.854429 2.765804 94 V 0.864464 2.706909 95 V 0.880609 2.597221 96 V 0.884459 2.489320 97 V 0.885209 2.710523 98 V 0.887098 2.868779 99 V 0.898044 2.577091 100 V 0.913895 2.700475 101 V 0.937171 2.655113 102 V 0.940318 2.589436 103 V 0.951306 2.715703 104 V 1.007853 2.256020 105 V 1.014388 2.336946 106 V 1.022948 2.836623 107 V 1.027353 2.464388 108 V 1.092193 3.075970 109 V 1.099267 2.651359 110 V 1.114162 2.825305 111 V 1.149311 2.616171 112 V 1.151927 3.000521 113 V 1.189658 2.471628 114 V 1.204084 2.548371 115 V 1.251239 2.394754 116 V 1.264406 2.522788 117 V 1.367369 2.620358 118 V 1.370445 2.851603 119 V 1.398384 2.557894 120 V 1.427068 2.655303 121 V 1.432130 2.569554 122 V 1.438586 2.643929 123 V 1.475717 2.604570 124 V 1.492115 2.727480 125 V 1.526434 2.731763 126 V 1.585301 2.729018 127 V 1.639998 2.848133 128 V 1.660990 2.867594 129 V 1.720442 2.847893 130 V 1.723380 2.956056 131 V 1.758496 2.890289 132 V 1.770948 3.083959 133 V 1.794196 3.089655 134 V 1.860048 3.080452 135 V 1.877822 3.223203 136 V 1.885402 3.369251 137 V 1.908369 3.243942 138 V 1.935734 3.247824 139 V 1.958275 3.420327 140 V 1.976520 3.550033 141 V 1.978377 3.707909 142 V 1.981080 3.542512 143 V 2.000526 3.502437 144 V 2.019431 3.665482 145 V 2.041453 3.521707 146 V 2.088950 3.491148 147 V 2.120226 3.689695 148 V 2.140869 3.518159 149 V 2.160248 3.640431 150 V 2.230107 3.505908 151 V 2.254838 3.549517 152 V 2.261982 3.557563 153 V 2.279889 3.600276 154 V 2.292008 3.678884 155 V 2.309737 3.819033 156 V 2.318606 3.601872 157 V 2.371245 3.779410 158 V 2.401551 3.845178 159 V 2.434538 3.875432 160 V 2.448125 3.771249 161 V 2.451496 3.854451 162 V 2.484038 3.927398 163 V 2.522322 3.909026 164 V 2.545400 4.007612 165 V 2.599009 4.362537 166 V 2.627491 4.428112 167 V 2.645236 4.262296 168 V 2.675684 4.223248 169 V 2.693015 4.304454 170 V 2.694448 4.369075 171 V 2.736184 4.291674 172 V 2.765914 4.303052 173 V 2.804085 4.577897 174 V 2.866943 4.486078 175 V 2.879888 4.651916 176 V 2.944613 4.768245 177 V 3.105842 4.916337 178 V 3.131323 4.839093 179 V 4.006337 10.862883 180 V 4.106042 10.794563 181 V 4.127665 10.147732 182 V 4.251905 10.394067 183 V 4.268070 10.250214 184 V 4.362156 10.479707 185 V 4.370139 10.259171 186 V 4.448628 10.340669 187 V 4.489310 10.367692 188 V 4.649692 10.705085 189 V 4.874796 11.553812 Total kinetic energy from orbitals= 4.958571263142D+02 Exact polarizability: 121.164 0.000 96.575 6.402 0.000 86.085 Approx polarizability: 203.949 0.000 180.119 8.206 0.000 127.239 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -528.5990 -6.8661 -2.1897 -0.0011 0.0001 0.0005 Low frequencies --- 12.4061 98.6579 123.9040 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.4939623 5.1113874 8.9512786 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 -- -528.5990 98.6526 123.8998 Red. masses -- 6.9494 4.2687 2.4724 Frc consts -- 1.1441 0.0245 0.0224 IR Inten -- 0.4079 0.0099 10.1135 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.03 -0.08 -0.09 -0.02 -0.02 0.00 -0.02 2 6 0.01 0.06 -0.03 0.08 -0.09 0.02 -0.02 0.00 -0.02 3 6 0.33 0.08 -0.14 0.19 0.06 0.01 -0.01 0.00 -0.03 4 6 0.00 0.00 0.02 0.07 0.15 0.02 0.03 0.00 -0.04 5 6 0.00 0.00 0.02 -0.07 0.15 -0.02 0.03 0.00 -0.04 6 6 0.33 -0.08 -0.14 -0.19 0.06 -0.01 -0.01 0.00 -0.03 7 1 -0.16 0.01 0.14 -0.14 -0.17 -0.03 -0.03 0.00 -0.01 8 1 -0.16 -0.01 0.14 0.14 -0.17 0.03 -0.03 0.00 -0.01 9 1 0.16 0.06 -0.05 0.31 0.06 0.07 -0.02 0.00 -0.03 10 1 -0.11 -0.02 -0.10 0.07 0.10 -0.02 0.06 -0.01 -0.02 11 1 -0.03 -0.01 0.14 -0.09 0.24 -0.08 0.04 -0.01 -0.08 12 1 0.16 -0.06 -0.05 -0.31 0.06 -0.07 -0.02 0.00 -0.03 13 1 -0.11 0.02 -0.10 -0.07 0.10 0.02 0.06 0.01 -0.02 14 1 -0.03 0.01 0.14 0.09 0.24 0.08 0.04 0.01 -0.08 15 6 -0.04 0.00 -0.01 0.00 -0.18 0.00 0.18 0.00 -0.15 16 6 -0.28 0.10 0.20 0.05 0.06 0.06 0.00 0.00 0.02 17 6 -0.28 -0.10 0.20 -0.05 0.06 -0.06 0.00 0.00 0.02 18 1 -0.04 0.00 -0.01 0.00 -0.18 0.00 0.11 0.00 -0.63 19 1 -0.04 0.00 -0.01 0.00 -0.30 0.00 0.67 0.00 -0.06 20 1 0.23 -0.15 -0.19 0.07 0.18 0.15 0.04 0.00 0.01 21 1 0.23 0.15 -0.19 -0.07 0.18 -0.15 0.04 0.00 0.01 22 8 -0.03 0.02 -0.03 -0.03 -0.08 -0.15 -0.09 -0.01 0.13 23 8 -0.03 -0.02 -0.03 0.03 -0.08 0.15 -0.09 0.01 0.13 4 5 6 A A A Frequencies -- 135.3168 173.4322 200.5763 Red. masses -- 4.5063 4.0397 1.8509 Frc consts -- 0.0486 0.0716 0.0439 IR Inten -- 0.0261 0.4450 0.0459 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.02 0.08 -0.05 0.00 0.06 0.02 0.03 -0.02 2 6 0.08 0.02 -0.08 -0.05 0.00 0.06 -0.02 0.03 0.02 3 6 0.20 0.07 -0.16 0.04 0.00 -0.06 0.00 0.02 -0.01 4 6 -0.03 -0.01 -0.05 0.21 0.00 -0.11 0.16 -0.01 -0.05 5 6 0.03 -0.01 0.05 0.21 0.00 -0.11 -0.16 -0.01 0.05 6 6 -0.20 0.07 0.16 0.04 0.00 -0.06 0.00 0.02 0.01 7 1 -0.16 0.05 0.15 -0.15 0.00 0.13 0.06 0.02 -0.06 8 1 0.16 0.05 -0.15 -0.15 0.00 0.13 -0.06 0.02 0.06 9 1 0.28 0.08 -0.22 0.04 0.00 -0.07 -0.03 0.01 -0.02 10 1 -0.20 -0.04 -0.23 0.30 0.01 -0.02 0.42 -0.21 0.10 11 1 0.10 -0.05 -0.13 0.24 0.02 -0.23 -0.31 0.16 0.31 12 1 -0.28 0.08 0.22 0.04 0.00 -0.07 0.03 0.01 0.02 13 1 0.20 -0.04 0.23 0.30 -0.01 -0.02 -0.42 -0.21 -0.10 14 1 -0.10 -0.05 0.13 0.24 -0.02 -0.23 0.31 0.16 -0.31 15 6 0.00 0.02 0.00 -0.19 0.00 0.16 0.00 0.00 0.00 16 6 0.06 -0.07 -0.09 0.02 0.00 -0.09 0.01 -0.02 0.00 17 6 -0.06 -0.07 0.09 0.02 0.00 -0.09 -0.01 -0.02 0.00 18 1 0.00 -0.06 0.00 -0.17 0.00 0.27 0.00 -0.05 0.00 19 1 0.00 0.21 0.00 -0.30 0.00 0.13 0.00 0.05 0.00 20 1 -0.09 -0.09 -0.06 0.09 0.01 -0.10 0.00 -0.03 -0.01 21 1 0.09 -0.09 0.06 0.09 -0.01 -0.10 0.00 -0.03 0.01 22 8 -0.08 -0.02 0.18 -0.12 0.00 0.09 -0.04 -0.01 0.05 23 8 0.08 -0.02 -0.18 -0.12 0.00 0.09 0.04 -0.01 -0.05 7 8 9 A A A Frequencies -- 244.2281 278.2722 369.6828 Red. masses -- 6.9646 4.5439 3.0220 Frc consts -- 0.2448 0.2073 0.2433 IR Inten -- 0.3916 0.2562 0.6280 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.12 0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 2 6 0.02 0.12 -0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 3 6 0.06 0.10 -0.08 0.05 -0.01 0.10 0.12 0.01 -0.04 4 6 0.04 0.08 -0.05 0.00 0.00 0.11 -0.13 0.00 0.04 5 6 -0.04 0.08 0.05 0.00 0.00 0.11 -0.13 0.00 0.04 6 6 -0.06 0.10 0.08 0.05 0.01 0.10 0.12 -0.01 -0.04 7 1 -0.02 0.14 0.05 0.46 0.00 -0.23 -0.15 -0.02 0.18 8 1 0.02 0.14 -0.05 0.46 0.00 -0.23 -0.15 0.02 0.18 9 1 0.00 0.09 -0.06 0.08 -0.01 0.12 0.20 0.03 -0.08 10 1 0.05 0.01 -0.07 -0.02 -0.01 0.09 -0.32 0.00 -0.15 11 1 -0.05 0.10 0.05 -0.01 0.00 0.14 -0.19 -0.01 0.28 12 1 0.00 0.09 0.06 0.08 0.01 0.12 0.20 -0.03 -0.08 13 1 -0.05 0.01 0.07 -0.02 0.01 0.09 -0.32 0.00 -0.15 14 1 0.05 0.10 -0.05 -0.01 0.00 0.14 -0.19 0.01 0.28 15 6 0.00 0.05 0.00 -0.13 0.00 -0.05 0.00 0.00 -0.01 16 6 -0.12 -0.25 0.00 -0.05 -0.01 -0.12 0.12 0.00 -0.16 17 6 0.12 -0.25 0.00 -0.05 0.01 -0.12 0.12 0.00 -0.16 18 1 0.00 0.35 0.00 -0.14 0.00 -0.13 -0.01 0.00 -0.07 19 1 0.00 -0.08 0.00 -0.04 0.00 -0.04 0.05 0.00 0.00 20 1 -0.22 -0.31 -0.01 -0.08 0.03 -0.07 0.18 0.01 -0.17 21 1 0.22 -0.31 0.01 -0.08 -0.03 -0.07 0.18 -0.01 -0.17 22 8 0.31 -0.06 -0.10 -0.17 -0.01 0.01 -0.03 -0.01 0.03 23 8 -0.31 -0.06 0.10 -0.17 0.01 0.01 -0.03 0.01 0.03 10 11 12 A A A Frequencies -- 507.8388 539.4473 592.9105 Red. masses -- 4.7151 4.0286 3.8957 Frc consts -- 0.7165 0.6907 0.8069 IR Inten -- 6.5679 0.8314 0.0388 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.04 0.20 0.21 -0.14 0.00 0.04 0.06 -0.16 2 6 0.14 -0.04 -0.20 -0.21 -0.14 0.00 -0.04 0.06 0.16 3 6 -0.11 -0.05 0.02 -0.02 -0.03 -0.14 0.11 0.03 0.01 4 6 -0.02 0.11 -0.05 -0.03 0.15 -0.16 0.01 -0.06 0.04 5 6 0.02 0.11 0.05 0.03 0.15 0.16 -0.01 -0.06 -0.04 6 6 0.11 -0.05 -0.02 0.02 -0.03 0.14 -0.11 0.03 -0.01 7 1 -0.31 0.03 0.37 0.45 -0.05 -0.11 0.18 -0.04 -0.33 8 1 0.31 0.03 -0.37 -0.45 -0.05 0.11 -0.18 -0.04 0.33 9 1 0.03 -0.03 0.06 0.01 -0.05 0.10 -0.05 0.02 -0.02 10 1 0.10 0.10 0.06 -0.09 0.09 -0.25 -0.17 -0.03 -0.11 11 1 -0.02 0.10 0.17 0.08 0.09 0.12 0.05 -0.08 -0.25 12 1 -0.03 -0.03 -0.06 -0.01 -0.05 -0.10 0.05 0.02 0.02 13 1 -0.10 0.10 -0.06 0.09 0.09 0.25 0.17 -0.03 0.11 14 1 0.02 0.10 -0.17 -0.08 0.09 -0.12 -0.05 -0.08 0.25 15 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 16 6 -0.20 0.00 0.17 -0.01 0.00 0.03 -0.19 0.00 0.18 17 6 0.20 0.00 -0.17 0.01 0.00 -0.03 0.19 0.00 -0.18 18 1 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.01 0.00 20 1 -0.13 -0.03 0.12 -0.10 0.05 0.11 -0.24 0.04 0.23 21 1 0.13 -0.03 -0.12 0.10 0.05 -0.11 0.24 0.04 -0.23 22 8 -0.06 -0.03 0.06 -0.01 0.01 0.01 -0.05 -0.03 0.06 23 8 0.06 -0.03 -0.06 0.01 0.01 -0.01 0.05 -0.03 -0.06 13 14 15 A A A Frequencies -- 595.6399 707.3293 745.7388 Red. masses -- 5.4305 1.2346 5.6416 Frc consts -- 1.1352 0.3639 1.8485 IR Inten -- 0.8993 31.5597 1.8815 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.03 -0.17 -0.04 0.02 0.04 -0.03 0.01 0.04 2 6 -0.14 0.03 -0.17 -0.04 -0.02 0.04 -0.03 -0.01 0.04 3 6 -0.02 0.31 0.02 0.01 0.05 -0.01 -0.01 -0.01 0.01 4 6 0.05 0.05 0.20 0.00 0.00 -0.02 -0.02 -0.01 0.00 5 6 0.05 -0.05 0.20 0.00 0.00 -0.02 -0.02 0.01 0.00 6 6 -0.02 -0.31 0.02 0.01 -0.05 -0.01 -0.01 0.01 0.01 7 1 -0.03 0.21 -0.08 0.31 -0.03 -0.24 0.27 -0.07 -0.22 8 1 -0.03 -0.21 -0.08 0.31 0.03 -0.24 0.27 0.07 -0.22 9 1 -0.04 0.30 0.09 0.39 0.11 -0.24 0.20 0.02 -0.13 10 1 0.14 -0.11 0.20 -0.01 0.01 -0.02 0.05 -0.04 0.05 11 1 0.09 0.04 -0.04 0.00 0.02 -0.02 0.03 -0.04 -0.07 12 1 -0.04 -0.30 0.09 0.39 -0.11 -0.24 0.20 -0.02 -0.13 13 1 0.14 0.11 0.20 -0.01 -0.01 -0.02 0.05 0.04 0.05 14 1 0.09 -0.04 -0.04 0.00 -0.02 -0.02 0.03 0.04 -0.07 15 6 0.01 0.00 0.01 -0.02 0.00 -0.01 0.13 0.00 0.13 16 6 0.05 0.02 -0.07 0.01 -0.02 0.03 -0.09 -0.02 -0.09 17 6 0.05 -0.02 -0.07 0.01 0.02 0.03 -0.09 0.02 -0.09 18 1 0.01 0.00 0.01 -0.02 0.00 -0.01 0.15 0.00 0.10 19 1 0.02 0.00 0.01 -0.03 0.00 -0.02 0.26 0.00 0.18 20 1 0.20 0.00 -0.14 -0.26 0.06 0.19 0.14 0.22 0.04 21 1 0.20 0.00 -0.14 -0.26 -0.06 0.19 0.14 -0.22 0.04 22 8 0.01 0.00 0.01 -0.01 -0.04 0.00 0.00 0.36 0.00 23 8 0.01 0.00 0.01 -0.01 0.04 0.00 0.00 -0.36 0.00 16 17 18 A A A Frequencies -- 782.7738 811.9743 834.8127 Red. masses -- 1.2026 1.8106 1.4795 Frc consts -- 0.4342 0.7033 0.6075 IR Inten -- 8.7776 0.0029 19.2872 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 -0.10 0.04 0.03 0.06 -0.01 0.00 2 6 -0.03 0.00 0.03 0.10 0.04 -0.03 -0.06 -0.01 0.00 3 6 -0.02 -0.05 0.00 0.02 -0.06 -0.01 -0.02 0.02 0.01 4 6 -0.03 -0.03 0.02 0.03 0.02 -0.03 -0.02 -0.01 0.06 5 6 -0.03 0.03 0.02 -0.03 0.02 0.03 0.02 -0.01 -0.06 6 6 -0.02 0.05 0.00 -0.02 -0.06 0.01 0.02 0.02 -0.01 7 1 0.22 -0.09 -0.21 0.15 0.00 -0.17 -0.14 0.04 0.18 8 1 0.22 0.09 -0.21 -0.15 0.00 0.17 0.14 0.04 -0.18 9 1 0.06 -0.03 -0.08 -0.47 -0.14 0.25 0.17 0.05 -0.10 10 1 0.15 -0.12 0.15 -0.06 0.03 -0.11 0.07 0.02 0.15 11 1 0.07 -0.09 -0.16 0.00 0.04 -0.10 -0.03 0.01 0.05 12 1 0.06 0.03 -0.08 0.47 -0.14 -0.25 -0.17 0.05 0.10 13 1 0.15 0.12 0.15 0.06 0.03 0.11 -0.07 0.02 -0.15 14 1 0.07 0.09 -0.16 0.00 0.04 0.10 0.03 0.01 -0.05 15 6 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.03 0.00 16 6 -0.01 0.02 0.00 0.08 -0.07 0.02 0.08 -0.06 0.05 17 6 -0.01 -0.02 0.00 -0.08 -0.07 -0.02 -0.08 -0.06 -0.05 18 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.08 0.00 19 1 -0.02 0.00 -0.01 0.00 0.01 0.00 0.00 0.06 0.00 20 1 0.37 -0.21 -0.32 -0.18 0.05 0.21 -0.36 0.21 0.42 21 1 0.37 0.21 -0.32 0.18 0.05 -0.21 0.36 0.21 -0.42 22 8 0.01 -0.03 0.00 -0.04 0.05 -0.03 0.00 0.01 0.01 23 8 0.01 0.03 0.00 0.04 0.05 0.03 0.00 0.01 -0.01 19 20 21 A A A Frequencies -- 840.1835 855.6593 875.8037 Red. masses -- 2.2495 1.4302 3.2704 Frc consts -- 0.9356 0.6169 1.4780 IR Inten -- 0.0195 0.2015 20.2854 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.05 -0.02 -0.01 0.04 -0.04 0.02 0.03 2 6 0.05 0.01 0.05 -0.02 0.01 0.04 0.04 0.02 -0.03 3 6 0.03 0.08 0.05 -0.02 0.05 0.05 0.00 -0.04 -0.01 4 6 -0.11 0.14 -0.10 0.05 0.06 -0.08 0.02 0.01 0.01 5 6 -0.11 -0.14 -0.10 0.05 -0.06 -0.08 -0.02 0.01 -0.01 6 6 0.03 -0.08 0.05 -0.02 -0.05 0.05 0.00 -0.04 0.01 7 1 0.03 0.02 0.09 0.26 0.01 -0.14 0.13 0.01 -0.10 8 1 0.03 -0.02 0.09 0.26 -0.01 -0.14 -0.13 0.01 0.10 9 1 0.01 0.07 0.24 -0.14 0.03 0.18 -0.21 -0.07 0.09 10 1 0.21 -0.15 0.06 -0.22 0.31 -0.21 0.00 0.03 0.00 11 1 0.08 -0.41 -0.35 -0.13 0.18 0.17 -0.01 0.04 -0.05 12 1 0.01 -0.07 0.24 -0.14 -0.03 0.18 0.21 -0.07 -0.09 13 1 0.21 0.15 0.06 -0.22 -0.31 -0.21 0.00 0.03 0.00 14 1 0.08 0.41 -0.35 -0.13 -0.18 0.17 0.01 0.04 0.05 15 6 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.12 0.00 16 6 0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 0.17 -0.08 17 6 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.17 0.08 18 1 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.16 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 20 1 -0.04 0.04 0.03 0.18 -0.12 -0.16 -0.35 0.38 0.20 21 1 -0.04 -0.04 0.03 0.18 0.12 -0.16 0.35 0.38 -0.20 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 23 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 22 23 24 A A A Frequencies -- 924.8143 948.6150 961.8578 Red. masses -- 2.2216 3.1678 1.2944 Frc consts -- 1.1195 1.6795 0.7056 IR Inten -- 0.6121 48.4864 1.5852 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.04 -0.02 0.01 0.04 0.03 0.03 -0.04 2 6 0.04 -0.04 0.04 0.02 0.01 -0.04 0.03 -0.03 -0.04 3 6 -0.01 0.12 0.09 0.00 -0.03 -0.02 -0.05 -0.01 0.06 4 6 -0.05 -0.04 -0.14 0.01 0.01 0.04 0.00 0.04 -0.02 5 6 0.05 -0.04 0.14 -0.01 0.01 -0.04 0.00 -0.04 -0.02 6 6 0.01 0.12 -0.09 0.00 -0.03 0.02 -0.05 0.01 0.06 7 1 -0.22 -0.24 -0.07 0.22 0.03 -0.11 -0.24 0.10 0.20 8 1 0.22 -0.24 0.07 -0.22 0.03 0.11 -0.24 -0.10 0.20 9 1 -0.05 0.11 0.26 0.06 -0.02 -0.08 0.50 0.07 -0.15 10 1 -0.05 -0.20 -0.21 0.00 0.05 0.05 -0.02 0.15 0.02 11 1 0.09 -0.24 0.28 -0.02 0.06 -0.06 -0.03 0.01 0.01 12 1 0.05 0.11 -0.26 -0.06 -0.02 0.08 0.50 -0.07 -0.15 13 1 0.05 -0.20 0.21 0.00 0.05 -0.05 -0.02 -0.15 0.02 14 1 -0.09 -0.24 -0.28 0.02 0.06 0.06 -0.03 -0.01 0.01 15 6 0.00 0.06 0.00 0.00 0.32 0.00 -0.01 0.00 -0.01 16 6 0.03 0.00 0.01 0.04 0.01 0.03 0.00 -0.03 0.03 17 6 -0.03 0.00 -0.01 -0.04 0.01 -0.03 0.00 0.03 0.03 18 1 0.00 0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 19 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.02 0.00 -0.01 20 1 -0.01 0.10 0.11 0.39 0.20 0.06 0.12 -0.20 -0.15 21 1 0.01 0.10 -0.11 -0.39 0.20 -0.06 0.12 0.20 -0.15 22 8 0.01 -0.04 0.01 -0.03 -0.16 -0.03 -0.01 0.02 -0.01 23 8 -0.01 -0.04 -0.01 0.03 -0.16 0.03 -0.01 -0.02 -0.01 25 26 27 A A A Frequencies -- 962.4976 1007.0521 1012.0672 Red. masses -- 1.7866 5.4183 1.7598 Frc consts -- 0.9752 3.2376 1.0620 IR Inten -- 12.9406 19.5923 7.3786 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.12 0.00 0.01 -0.03 0.08 -0.06 0.05 2 6 0.03 -0.04 -0.12 0.00 -0.01 -0.03 -0.08 -0.06 -0.05 3 6 -0.01 0.10 0.02 -0.02 -0.03 0.04 0.05 0.09 -0.04 4 6 -0.02 -0.04 0.06 0.01 0.02 -0.01 0.02 -0.03 0.08 5 6 0.02 -0.04 -0.06 0.01 -0.02 -0.01 -0.02 -0.03 -0.08 6 6 0.01 0.10 -0.02 -0.02 0.03 0.04 -0.05 0.09 0.04 7 1 0.51 -0.13 -0.33 -0.09 0.01 0.04 -0.15 0.02 0.27 8 1 -0.51 -0.13 0.33 -0.09 -0.01 0.04 0.15 0.02 -0.27 9 1 0.13 0.11 0.01 0.23 0.01 -0.03 -0.49 0.00 0.34 10 1 0.06 -0.08 0.12 -0.04 0.12 0.00 0.01 -0.05 0.06 11 1 -0.02 -0.06 0.09 -0.02 0.04 0.00 -0.04 -0.01 -0.05 12 1 -0.13 0.11 -0.01 0.23 -0.01 -0.03 0.49 0.00 -0.34 13 1 -0.06 -0.08 -0.12 -0.04 -0.12 0.00 -0.01 -0.05 -0.06 14 1 0.02 -0.06 -0.09 -0.02 -0.04 0.00 0.04 -0.01 0.05 15 6 0.00 -0.03 0.00 0.27 0.00 0.27 0.00 0.02 0.00 16 6 -0.01 -0.01 0.01 -0.21 0.06 -0.18 -0.02 0.02 0.01 17 6 0.01 -0.01 -0.01 -0.21 -0.06 -0.18 0.02 0.02 -0.01 18 1 0.00 -0.06 0.00 0.27 0.00 0.26 0.00 0.02 0.00 19 1 0.00 -0.03 0.00 0.26 0.00 0.27 0.00 0.00 0.00 20 1 -0.07 -0.04 0.01 -0.15 0.24 -0.08 0.08 -0.01 -0.05 21 1 0.07 -0.04 -0.01 -0.15 -0.24 -0.08 -0.08 -0.01 0.05 22 8 0.00 0.02 0.00 0.05 -0.17 0.02 -0.01 -0.01 0.00 23 8 0.00 0.02 0.00 0.05 0.17 0.02 0.01 -0.01 0.00 28 29 30 A A A Frequencies -- 1022.2373 1053.6424 1071.1716 Red. masses -- 2.7687 1.9942 2.0392 Frc consts -- 1.7046 1.3044 1.3786 IR Inten -- 5.1656 5.9394 96.9399 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.11 0.07 0.03 -0.02 0.06 0.01 -0.03 0.00 2 6 0.11 0.11 0.07 -0.03 -0.02 -0.06 0.01 0.03 0.00 3 6 -0.05 0.13 0.02 -0.07 0.04 0.05 -0.03 0.00 0.04 4 6 -0.03 -0.15 -0.06 0.17 -0.01 -0.01 -0.01 -0.01 -0.02 5 6 -0.03 0.15 -0.06 -0.17 -0.01 0.01 -0.01 0.01 -0.02 6 6 -0.05 -0.13 0.02 0.07 0.04 -0.05 -0.03 0.00 0.04 7 1 -0.03 -0.07 0.21 0.00 -0.01 0.08 -0.05 -0.08 0.01 8 1 -0.03 0.07 0.21 0.00 -0.01 -0.08 -0.05 0.08 0.01 9 1 -0.15 0.17 -0.33 0.13 0.07 -0.06 0.14 0.03 -0.08 10 1 -0.03 -0.17 -0.06 -0.25 0.05 -0.38 0.00 0.12 0.05 11 1 -0.05 0.32 -0.23 0.02 -0.13 -0.44 -0.03 0.10 -0.06 12 1 -0.15 -0.17 -0.33 -0.13 0.07 0.06 0.14 -0.03 -0.08 13 1 -0.03 0.17 -0.06 0.25 0.05 0.38 0.00 -0.12 0.05 14 1 -0.05 -0.32 -0.23 -0.02 -0.13 0.44 -0.03 -0.10 -0.06 15 6 0.03 0.00 0.03 0.00 -0.02 0.00 -0.12 0.00 -0.13 16 6 -0.01 -0.02 0.00 0.03 -0.01 0.03 -0.04 0.11 -0.03 17 6 -0.01 0.02 0.00 -0.03 -0.01 -0.03 -0.04 -0.11 -0.03 18 1 0.03 0.00 0.03 0.00 0.02 0.00 -0.12 0.00 -0.11 19 1 0.01 0.00 0.02 0.00 0.05 0.00 -0.09 0.00 -0.11 20 1 0.01 -0.13 -0.08 0.06 0.00 0.03 0.29 0.50 0.17 21 1 0.01 0.13 -0.08 -0.06 0.00 -0.03 0.29 -0.50 0.17 22 8 -0.01 0.00 -0.01 0.02 0.01 0.01 0.08 0.00 0.06 23 8 -0.01 0.00 -0.01 -0.02 0.01 -0.01 0.08 0.00 0.06 31 32 33 A A A Frequencies -- 1095.1835 1111.4434 1158.1759 Red. masses -- 3.1576 1.7231 1.4829 Frc consts -- 2.2314 1.2541 1.1720 IR Inten -- 0.6333 0.6243 6.9969 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.01 -0.04 0.10 -0.03 0.00 0.00 0.00 2 6 0.02 0.01 0.01 -0.04 -0.10 -0.03 0.00 0.00 0.00 3 6 0.02 -0.01 -0.02 0.04 0.00 0.06 0.00 0.00 0.00 4 6 -0.04 0.00 0.01 -0.02 -0.11 -0.05 0.00 0.00 0.00 5 6 0.04 0.00 -0.01 -0.02 0.11 -0.05 0.00 0.00 0.00 6 6 -0.02 -0.01 0.02 0.04 0.00 0.06 0.00 0.00 0.00 7 1 0.01 0.01 -0.02 0.13 0.47 0.10 -0.01 -0.02 -0.01 8 1 -0.01 0.01 0.02 0.13 -0.47 0.10 -0.01 0.02 -0.01 9 1 -0.04 -0.03 0.01 0.10 -0.03 0.31 0.02 0.00 0.02 10 1 0.05 -0.01 0.08 -0.03 -0.24 -0.11 0.01 0.03 0.02 11 1 -0.01 0.05 0.09 -0.01 0.16 -0.12 -0.01 0.03 -0.02 12 1 0.04 -0.03 -0.01 0.10 0.03 0.31 0.02 0.00 0.02 13 1 -0.05 -0.01 -0.08 -0.03 0.24 -0.11 0.01 -0.03 0.02 14 1 0.01 0.05 -0.09 -0.01 -0.16 -0.12 -0.01 -0.03 -0.02 15 6 0.00 -0.12 0.00 -0.01 0.00 -0.01 -0.12 0.00 0.14 16 6 0.13 0.00 0.21 -0.01 0.01 0.00 0.02 0.01 0.01 17 6 -0.13 0.00 -0.21 -0.01 -0.01 0.00 0.02 -0.01 0.01 18 1 0.00 0.16 0.00 -0.01 0.00 -0.01 -0.27 0.00 -0.65 19 1 0.00 0.19 0.00 -0.01 0.00 -0.01 0.61 0.00 0.29 20 1 0.58 -0.11 -0.04 0.03 0.03 0.00 0.02 0.01 0.01 21 1 -0.58 -0.11 0.04 0.03 -0.03 0.00 0.02 -0.01 0.01 22 8 0.10 0.04 0.10 0.01 0.00 0.00 0.02 -0.01 -0.05 23 8 -0.10 0.04 -0.10 0.01 0.00 0.00 0.02 0.01 -0.05 34 35 36 A A A Frequencies -- 1184.5631 1184.8321 1206.1659 Red. masses -- 1.1410 1.1723 1.8402 Frc consts -- 0.9433 0.9696 1.5774 IR Inten -- 47.0616 0.0017 208.1019 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.02 0.03 0.02 0.00 0.01 0.00 2 6 0.01 -0.02 0.01 -0.02 0.03 -0.02 0.00 -0.01 0.00 3 6 -0.02 0.00 -0.01 0.04 -0.04 0.05 0.01 -0.01 0.00 4 6 0.01 0.02 0.00 -0.01 -0.01 -0.01 -0.02 0.00 -0.01 5 6 0.01 -0.02 0.00 0.01 -0.01 0.01 -0.02 0.00 -0.01 6 6 -0.02 0.00 -0.01 -0.04 -0.04 -0.05 0.01 0.01 0.00 7 1 0.17 0.38 0.15 0.16 0.36 0.15 0.10 0.23 0.09 8 1 0.17 -0.38 0.15 -0.16 0.36 -0.15 0.10 -0.23 0.09 9 1 -0.18 0.02 -0.37 0.29 -0.05 0.46 -0.10 0.00 -0.18 10 1 -0.02 -0.03 -0.05 -0.01 -0.10 -0.05 0.07 0.27 0.20 11 1 0.06 -0.28 0.19 0.01 -0.06 0.04 -0.02 0.01 -0.02 12 1 -0.18 -0.02 -0.37 -0.29 -0.05 -0.46 -0.10 0.00 -0.18 13 1 -0.02 0.03 -0.05 0.01 -0.10 0.05 0.07 -0.27 0.20 14 1 0.06 0.28 0.19 -0.01 -0.06 -0.04 -0.02 -0.01 -0.02 15 6 -0.04 0.00 -0.01 0.00 0.00 0.00 0.09 0.00 0.06 16 6 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.06 0.05 0.05 17 6 -0.03 0.01 -0.01 0.00 0.00 0.00 0.06 -0.05 0.05 18 1 -0.04 0.00 -0.06 0.00 0.02 0.00 0.09 0.00 0.09 19 1 0.05 0.00 0.01 0.00 -0.02 0.00 -0.03 0.00 0.03 20 1 0.00 -0.03 -0.05 0.00 0.00 -0.01 0.31 0.31 0.18 21 1 0.00 0.03 -0.05 0.00 0.00 0.01 0.31 -0.31 0.18 22 8 0.03 0.00 0.02 0.00 0.00 0.00 -0.10 -0.02 -0.08 23 8 0.03 0.00 0.02 0.00 0.00 0.00 -0.10 0.02 -0.08 37 38 39 A A A Frequencies -- 1208.0490 1236.2884 1298.9139 Red. masses -- 1.0527 1.1802 1.0918 Frc consts -- 0.9052 1.0628 1.0853 IR Inten -- 0.0160 22.2143 3.1974 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 -0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 3 6 0.00 0.00 0.00 0.04 -0.01 -0.02 0.02 0.00 -0.01 4 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 -0.01 -0.02 5 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 -0.01 0.02 6 6 0.00 0.00 0.00 0.04 0.01 -0.02 -0.02 0.00 0.01 7 1 0.00 -0.01 0.00 0.05 0.14 0.05 0.02 0.02 0.00 8 1 0.00 -0.01 0.00 0.05 -0.14 0.05 -0.02 0.02 0.00 9 1 -0.01 0.00 -0.01 -0.10 -0.02 -0.03 0.01 -0.01 0.04 10 1 0.00 0.01 0.00 0.11 0.41 0.33 0.04 0.51 0.21 11 1 0.00 -0.01 0.00 -0.06 0.22 -0.21 0.07 -0.40 0.14 12 1 0.01 0.00 0.01 -0.10 0.02 -0.03 -0.01 -0.01 -0.04 13 1 0.00 0.01 0.00 0.11 -0.41 0.33 -0.04 0.51 -0.21 14 1 0.00 -0.01 0.00 -0.06 -0.22 -0.21 -0.07 -0.40 -0.14 15 6 0.00 -0.03 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 16 6 0.00 0.00 -0.01 -0.01 -0.01 -0.03 0.01 0.01 0.01 17 6 0.00 0.00 0.01 -0.01 0.01 -0.03 -0.01 0.01 -0.01 18 1 0.00 0.71 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 19 1 0.00 -0.70 0.00 -0.02 0.00 -0.02 0.00 0.03 0.00 20 1 -0.02 -0.03 -0.02 -0.21 -0.15 -0.07 -0.03 -0.05 -0.02 21 1 0.02 -0.03 0.02 -0.21 0.15 -0.07 0.03 -0.05 0.02 22 8 -0.02 0.01 0.02 0.03 0.01 0.03 0.00 0.00 0.00 23 8 0.02 0.01 -0.02 0.03 -0.01 0.03 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1307.2626 1318.7675 1371.3705 Red. masses -- 1.2656 1.9464 1.3132 Frc consts -- 1.2743 1.9945 1.4551 IR Inten -- 0.0002 6.0119 0.8573 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.05 0.05 -0.02 -0.04 -0.02 2 6 0.00 0.00 0.00 0.05 -0.05 0.05 0.02 -0.04 0.02 3 6 0.00 0.00 0.00 -0.05 -0.02 -0.10 0.02 -0.01 0.03 4 6 0.00 0.00 -0.01 0.01 0.12 0.08 0.02 0.08 0.06 5 6 0.00 0.00 0.01 0.01 -0.12 0.08 -0.02 0.08 -0.06 6 6 0.00 0.00 0.00 -0.05 0.02 -0.10 -0.02 -0.01 -0.03 7 1 0.01 0.01 0.00 0.09 0.14 0.09 0.11 0.24 0.09 8 1 -0.01 0.01 0.00 0.09 -0.14 0.09 -0.11 0.24 -0.09 9 1 0.00 0.00 0.00 0.02 -0.02 -0.02 -0.17 -0.01 -0.28 10 1 0.01 0.05 0.03 -0.07 -0.23 -0.17 -0.08 -0.24 -0.18 11 1 0.01 -0.04 0.01 -0.09 0.42 -0.34 0.06 -0.36 0.27 12 1 0.00 0.00 0.00 0.02 0.02 -0.02 0.17 -0.01 0.28 13 1 -0.01 0.05 -0.03 -0.07 0.23 -0.17 0.08 -0.24 0.18 14 1 -0.01 -0.04 -0.01 -0.09 -0.42 -0.34 -0.06 -0.36 -0.27 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.06 -0.06 -0.05 -0.02 -0.03 0.01 0.00 0.00 0.00 17 6 0.06 -0.06 0.05 -0.02 0.03 0.01 0.00 0.00 0.00 18 1 0.00 -0.25 0.00 -0.01 0.00 -0.03 0.00 -0.03 0.00 19 1 0.00 -0.28 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 20 1 0.38 0.46 0.23 0.16 0.08 0.04 0.00 0.00 0.00 21 1 -0.38 0.46 -0.23 0.16 -0.08 0.04 0.00 0.00 0.00 22 8 0.01 0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 -0.01 0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1403.4683 1453.9348 1464.5694 Red. masses -- 1.5892 2.5677 1.3329 Frc consts -- 1.8443 3.1980 1.6844 IR Inten -- 2.7723 80.9769 4.2225 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.00 -0.04 -0.06 -0.03 0.00 0.00 0.00 2 6 0.01 -0.06 0.00 -0.04 0.06 -0.03 0.00 0.00 0.00 3 6 0.04 0.04 0.09 0.02 -0.05 0.08 0.00 0.00 0.00 4 6 -0.03 -0.05 -0.09 0.01 0.07 0.00 0.00 0.01 0.00 5 6 0.03 -0.05 0.09 0.01 -0.07 0.00 0.00 0.01 0.00 6 6 -0.04 0.04 -0.09 0.02 0.05 0.08 0.00 0.00 0.00 7 1 0.20 0.39 0.16 0.05 0.07 0.00 0.00 -0.01 -0.01 8 1 -0.20 0.39 -0.16 0.05 -0.07 0.00 0.00 -0.01 0.01 9 1 -0.21 0.05 -0.30 -0.04 -0.03 -0.27 0.01 0.00 0.00 10 1 0.07 0.16 0.11 -0.02 -0.24 -0.17 0.02 -0.02 0.01 11 1 -0.01 0.24 -0.16 -0.07 0.20 -0.11 0.02 -0.05 0.00 12 1 0.21 0.05 0.30 -0.04 0.03 -0.27 -0.01 0.00 0.00 13 1 -0.07 0.16 -0.11 -0.02 0.24 -0.17 -0.02 -0.02 -0.01 14 1 0.01 0.24 0.16 -0.07 -0.20 -0.11 -0.02 -0.05 0.00 15 6 0.00 -0.01 0.00 0.02 0.00 0.02 0.00 -0.12 0.00 16 6 0.00 0.00 0.00 0.07 0.21 0.01 -0.04 -0.03 -0.03 17 6 0.00 0.00 0.00 0.07 -0.21 0.01 0.04 -0.03 0.03 18 1 0.00 0.04 0.00 0.02 0.00 -0.01 0.00 0.64 0.00 19 1 0.00 0.04 0.00 -0.02 0.00 0.01 0.00 0.70 0.00 20 1 -0.01 0.00 0.01 -0.39 -0.15 -0.17 0.10 0.14 0.05 21 1 0.01 0.00 -0.01 -0.39 0.15 -0.17 -0.10 0.14 -0.05 22 8 0.00 0.00 0.00 -0.02 0.03 0.00 -0.04 0.02 -0.03 23 8 0.00 0.00 0.00 -0.02 -0.03 0.00 0.04 0.02 0.03 46 47 48 A A A Frequencies -- 1482.8428 1521.1868 1540.3473 Red. masses -- 1.9114 1.1015 1.2943 Frc consts -- 2.4762 1.5017 1.8093 IR Inten -- 16.9879 1.3339 6.2210 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.11 -0.03 0.02 0.01 0.02 -0.02 -0.06 -0.02 2 6 -0.02 -0.11 -0.03 -0.02 0.01 -0.02 -0.02 0.06 -0.02 3 6 0.09 0.00 0.12 0.01 -0.01 0.01 0.02 -0.02 0.02 4 6 -0.01 0.03 -0.01 -0.01 0.04 -0.04 -0.01 0.04 -0.05 5 6 -0.01 -0.03 -0.01 0.01 0.04 0.04 -0.01 -0.04 -0.05 6 6 0.09 0.00 0.12 -0.01 -0.01 -0.01 0.02 0.02 0.02 7 1 -0.20 -0.23 -0.18 -0.02 -0.06 -0.01 0.03 0.05 0.02 8 1 -0.20 0.23 -0.18 0.02 -0.06 0.01 0.03 -0.05 0.02 9 1 -0.30 0.00 -0.41 -0.02 -0.01 -0.02 0.00 -0.02 -0.03 10 1 -0.06 -0.05 -0.10 0.36 -0.25 0.21 0.35 -0.26 0.18 11 1 -0.01 0.09 -0.17 0.23 -0.26 -0.37 -0.23 0.26 0.34 12 1 -0.30 0.00 -0.41 0.02 -0.01 0.02 0.00 0.02 -0.03 13 1 -0.06 0.05 -0.10 -0.36 -0.25 -0.21 0.35 0.26 0.18 14 1 -0.01 -0.09 -0.17 -0.23 -0.26 0.37 -0.23 -0.26 0.34 15 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 16 6 -0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.01 17 6 -0.01 0.07 0.00 0.00 0.00 0.00 -0.01 0.06 -0.01 18 1 0.00 0.00 0.01 0.00 -0.03 0.00 -0.01 0.00 -0.08 19 1 0.01 0.00 0.00 0.00 -0.02 0.00 -0.09 0.00 -0.02 20 1 0.11 0.04 0.06 -0.01 -0.01 0.00 0.06 0.03 0.05 21 1 0.11 -0.04 0.06 0.01 -0.01 0.00 0.06 -0.03 0.05 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 23 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 49 50 51 A A A Frequencies -- 1559.6645 1583.1083 1601.8481 Red. masses -- 2.9993 1.0960 3.6495 Frc consts -- 4.2986 1.6184 5.5173 IR Inten -- 8.1073 7.1139 1.9663 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.22 0.05 0.00 0.00 0.00 0.16 0.12 0.16 2 6 0.07 -0.22 0.05 0.00 0.00 0.00 -0.16 0.12 -0.16 3 6 -0.05 0.08 -0.06 0.00 0.00 0.00 0.14 -0.08 0.17 4 6 -0.01 -0.01 -0.03 0.00 0.01 0.00 -0.02 0.00 -0.03 5 6 -0.01 0.01 -0.03 0.00 -0.01 0.00 0.02 0.00 0.03 6 6 -0.05 -0.08 -0.06 0.00 0.00 0.00 -0.14 -0.08 -0.17 7 1 -0.15 -0.21 -0.10 0.00 0.00 0.00 -0.09 -0.45 -0.04 8 1 -0.15 0.21 -0.10 0.00 0.00 0.00 0.09 -0.45 0.04 9 1 -0.06 0.09 -0.02 0.00 0.00 0.00 -0.14 -0.10 -0.25 10 1 0.28 -0.08 0.22 0.04 -0.03 0.03 -0.11 0.06 -0.09 11 1 -0.14 0.07 0.37 -0.03 0.05 0.03 -0.04 0.01 0.23 12 1 -0.06 -0.09 -0.02 0.00 0.00 0.00 0.14 -0.10 0.25 13 1 0.28 0.08 0.22 0.04 0.03 0.03 0.11 0.06 0.09 14 1 -0.14 -0.07 0.37 -0.03 -0.05 0.03 0.04 0.01 -0.23 15 6 0.01 0.00 0.01 -0.06 0.00 -0.06 0.00 0.00 0.00 16 6 0.00 0.13 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 17 6 0.00 -0.13 0.01 0.01 0.00 0.00 0.01 0.00 0.00 18 1 0.00 0.00 -0.04 0.09 0.00 0.68 0.00 0.00 0.00 19 1 -0.03 0.00 0.00 0.70 0.00 0.12 0.00 0.00 0.00 20 1 -0.09 -0.06 -0.14 0.00 0.00 0.01 0.02 0.00 -0.01 21 1 -0.09 0.06 -0.14 0.00 0.00 0.01 -0.02 0.00 0.01 22 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.4269 3020.7870 3036.3584 Red. masses -- 1.0737 1.0554 1.0696 Frc consts -- 5.7597 5.6740 5.8098 IR Inten -- 20.5554 106.6412 72.4675 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.02 0.04 0.00 0.00 0.00 -0.02 -0.02 0.04 5 6 0.03 -0.02 -0.04 0.00 0.00 0.00 -0.02 0.02 0.04 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 10 1 0.46 0.22 -0.47 0.02 0.01 -0.01 0.45 0.21 -0.45 11 1 0.12 0.04 0.02 -0.04 -0.01 -0.01 -0.19 -0.07 -0.04 12 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 13 1 -0.46 0.22 0.47 0.02 -0.01 -0.01 0.45 -0.21 -0.45 14 1 -0.12 0.04 -0.02 -0.04 0.01 -0.01 -0.19 0.07 -0.04 15 6 0.00 0.00 0.00 -0.03 0.00 -0.06 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.52 0.00 -0.11 -0.01 0.00 0.00 19 1 0.00 0.00 0.00 -0.19 0.00 0.82 0.01 0.00 -0.05 20 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3061.0630 3069.2967 3087.5312 Red. masses -- 1.1152 1.0900 1.0936 Frc consts -- 6.1569 6.0500 6.1421 IR Inten -- 86.4966 7.6572 35.9365 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.06 -0.02 0.01 -0.06 0.02 0.00 5 6 0.00 0.00 0.00 -0.06 -0.02 -0.01 -0.06 -0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 10 1 0.00 0.00 0.00 -0.07 -0.04 0.08 0.12 0.07 -0.14 11 1 0.06 0.02 0.02 0.62 0.25 0.18 0.60 0.24 0.18 12 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 13 1 0.00 0.00 0.00 0.07 -0.04 -0.08 0.12 -0.07 -0.14 14 1 0.06 -0.02 0.02 -0.62 0.25 -0.18 0.60 -0.24 0.18 15 6 -0.08 0.00 0.06 0.00 0.00 0.00 0.01 0.00 -0.01 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 0.84 0.00 -0.15 0.00 0.00 0.00 -0.05 0.00 0.01 19 1 0.09 0.00 -0.50 0.00 0.00 0.00 -0.02 0.00 0.09 20 1 0.00 0.00 0.00 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 58 59 60 A A A Frequencies -- 3153.4868 3159.2471 3171.8847 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3508 6.3937 6.4744 IR Inten -- 4.9194 5.7981 49.5628 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.03 0.01 -0.01 0.02 0.02 -0.02 0.03 2 6 0.02 0.02 0.03 0.01 0.01 0.02 -0.02 -0.02 -0.03 3 6 0.01 -0.04 0.00 0.01 -0.05 0.00 0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.04 0.00 0.01 0.05 0.00 -0.01 -0.04 0.00 7 1 0.25 -0.25 0.35 -0.15 0.15 -0.21 -0.25 0.25 -0.36 8 1 -0.25 -0.25 -0.35 -0.15 -0.15 -0.21 0.25 0.25 0.36 9 1 -0.05 0.50 0.04 -0.07 0.63 0.06 -0.05 0.49 0.04 10 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 11 1 0.02 0.01 0.01 -0.03 -0.01 -0.01 0.01 0.00 0.01 12 1 0.05 0.50 -0.04 -0.07 -0.63 0.06 0.05 0.49 -0.04 13 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 14 1 -0.02 0.01 -0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 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 61 62 63 A A A Frequencies -- 3185.8099 3291.0069 3307.7504 Red. masses -- 1.0972 1.0899 1.1013 Frc consts -- 6.5611 6.9549 7.0991 IR Inten -- 30.7714 0.0833 1.5840 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 0.01 -0.01 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 -0.02 0.04 -0.05 -0.02 0.04 -0.05 17 6 0.00 0.00 0.00 0.02 0.04 0.05 -0.02 -0.04 -0.05 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 20 1 0.00 0.00 0.00 0.18 -0.43 0.53 0.18 -0.43 0.53 21 1 0.00 0.00 0.00 -0.18 -0.43 -0.53 0.18 0.43 0.53 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 -- 944.824321781.582651901.96246 X 0.99987 0.00000 0.01602 Y 0.00000 1.00000 0.00000 Z -0.01602 0.00000 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04862 0.04554 Rotational constants (GHZ): 1.91013 1.01300 0.94888 1 imaginary frequencies ignored. Zero-point vibrational energy 509201.0 (Joules/Mol) 121.70196 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.94 178.26 194.69 249.53 288.58 (Kelvin) 351.39 400.37 531.89 730.67 776.14 853.06 856.99 1017.69 1072.95 1126.24 1168.25 1201.11 1208.84 1231.10 1260.08 1330.60 1364.84 1383.90 1384.82 1448.92 1456.14 1470.77 1515.95 1541.18 1575.72 1599.12 1666.35 1704.32 1704.71 1735.40 1738.11 1778.74 1868.85 1880.86 1897.41 1973.09 2019.28 2091.89 2107.19 2133.48 2188.65 2216.21 2244.01 2277.74 2304.70 4341.40 4346.23 4368.64 4404.18 4416.03 4442.26 4537.16 4545.45 4563.63 4583.66 4735.02 4759.11 Zero-point correction= 0.193944 (Hartree/Particle) Thermal correction to Energy= 0.203262 Thermal correction to Enthalpy= 0.204206 Thermal correction to Gibbs Free Energy= 0.159517 Sum of electronic and zero-point Energies= -500.294724 Sum of electronic and thermal Energies= -500.285407 Sum of electronic and thermal Enthalpies= -500.284463 Sum of electronic and thermal Free Energies= -500.329151 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.549 36.598 94.055 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.771 30.637 23.537 Vibration 1 0.604 1.950 3.481 Vibration 2 0.610 1.929 3.039 Vibration 3 0.613 1.918 2.869 Vibration 4 0.627 1.875 2.398 Vibration 5 0.638 1.839 2.128 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.714 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.894 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.423859D-73 -73.372778 -168.947065 Total V=0 0.684344D+16 15.835275 36.462067 Vib (Bot) 0.897670D-87 -87.046883 -200.432856 Vib (Bot) 1 0.208085D+01 0.318240 0.732775 Vib (Bot) 2 0.164786D+01 0.216922 0.499480 Vib (Bot) 3 0.150453D+01 0.177401 0.408482 Vib (Bot) 4 0.116067D+01 0.064710 0.149001 Vib (Bot) 5 0.993893D+00 -0.002660 -0.006126 Vib (Bot) 6 0.801301D+00 -0.096204 -0.221518 Vib (Bot) 7 0.691541D+00 -0.160182 -0.368833 Vib (Bot) 8 0.492580D+00 -0.307523 -0.708098 Vib (Bot) 9 0.321374D+00 -0.492989 -1.135149 Vib (Bot) 10 0.293852D+00 -0.531871 -1.224678 Vib (Bot) 11 0.253677D+00 -0.595720 -1.371695 Vib (Bot) 12 0.251812D+00 -0.598924 -1.379074 Vib (V=0) 0.144934D+03 2.161169 4.976277 Vib (V=0) 1 0.264008D+01 0.421616 0.970808 Vib (V=0) 2 0.222205D+01 0.346754 0.798431 Vib (V=0) 3 0.208544D+01 0.319197 0.734979 Vib (V=0) 4 0.176379D+01 0.246447 0.567465 Vib (V=0) 5 0.161258D+01 0.207520 0.477832 Vib (V=0) 6 0.144450D+01 0.159718 0.367765 Vib (V=0) 7 0.135336D+01 0.131414 0.302593 Vib (V=0) 8 0.120188D+01 0.079861 0.183887 Vib (V=0) 9 0.109437D+01 0.039166 0.090183 Vib (V=0) 10 0.107996D+01 0.033406 0.076920 Vib (V=0) 11 0.106067D+01 0.025581 0.058902 Vib (V=0) 12 0.105983D+01 0.025236 0.058108 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640510D+06 5.806526 13.370020 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002006 -0.000014626 0.000002231 2 6 0.000001996 0.000014629 0.000002234 3 6 0.000026714 0.000007768 0.000000690 4 6 0.000012361 -0.000003990 0.000009844 5 6 0.000012362 0.000003994 0.000009855 6 6 0.000026717 -0.000007774 0.000000691 7 1 -0.000001095 0.000000297 -0.000001487 8 1 -0.000001096 -0.000000299 -0.000001487 9 1 0.000001624 0.000000644 0.000004584 10 1 0.000002791 0.000001543 -0.000002512 11 1 0.000000896 -0.000003185 0.000006807 12 1 0.000001626 -0.000000647 0.000004586 13 1 0.000002791 -0.000001544 -0.000002510 14 1 0.000000896 0.000003187 0.000006811 15 6 -0.000019883 0.000000006 -0.000036499 16 6 -0.000023178 0.000014648 0.000003325 17 6 -0.000023186 -0.000014648 0.000003327 18 1 0.000000407 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46233,0.00062074,0.00030744,0.02828063,-0.03895908,-0.10113946,0.08102 128,0.03230017,-0.10034798,0.03679670,0.02892447,-0.00329515,0.0065967 6,-0.00694411,0.00635687,0.02259782,-0.03431003,-0.01148444,0.02115694 ,0.01284509,-0.01046136,0.00068887,0.00162505,0.00229768,-0.01422196,- 0.01055057,0.00767850,-0.17859544,0.01653664,0.21055321||-0.00000201,0 .00001463,-0.00000223,-0.00000200,-0.00001463,-0.00000223,-0.00002671, -0.00000777,-0.00000069,-0.00001236,0.00000399,-0.00000984,-0.00001236 ,-0.00000399,-0.00000986,-0.00002672,0.00000777,-0.00000069,0.00000109 ,-0.00000030,0.00000149,0.00000110,0.00000030,0.00000149,-0.00000162,- 0.00000064,-0.00000458,-0.00000279,-0.00000154,0.00000251,-0.00000090, 0.00000318,-0.00000681,-0.00000163,0.00000065,-0.00000459,-0.00000279, 0.00000154,0.00000251,-0.00000090,-0.00000319,-0.00000681,0.00001988,0 .,0.00003650,0.00002318,-0.00001465,-0.00000332,0.00002319,0.00001465, -0.00000333,-0.00000041,0.,0.00000488,-0.00001518,0.,0.00002143,-0.000 00491,-0.00000422,0.00000265,-0.00000491,0.00000423,0.00000265,0.00002 487,-0.00000165,-0.00001056,0.00002488,0.00000164,-0.00001056|||@ Experience is what you get when you don't get what you want. -- Dan Stanford Job cpu time: 0 days 0 hours 54 minutes 54.0 seconds. File lengths (MBytes): RWF= 106 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 06 16:20:39 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=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; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\exercise 2 transition state opt+freq TS B3 exo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4610519735,0.4459589573,0.0455853439 C,0,-1.4610486877,1.853738137,0.0455796035 C,0,-2.403455724,2.5143999798,0.8188366763 C,0,-2.8508061616,1.9289553913,2.1427164857 C,0,-2.850809496,0.3707653958,2.1427229477 C,0,-2.4034621855,-0.2146921122,0.8188477891 H,0,-0.8953230579,-0.0945442604,-0.7108541554 H,0,-0.8953172107,2.3942325457,-0.7108642787 H,0,-2.5057757196,3.5945536774,0.7246384387 H,0,-2.1617971715,2.2917660611,2.9180790962 H,0,-3.8338595497,-0.0337003427,2.4076954773 H,0,-2.505787135,-1.2948461197,0.724658504 H,0,-2.1618016167,0.0079582196,2.9180881744 H,0,-3.8338546279,2.3334275434,2.4076851138 C,0,-6.0104268082,1.1498625418,1.0381872964 C,0,-4.3194777658,0.4552811386,-0.2959884076 C,0,-4.319474905,1.8444254078,-0.2959943977 H,0,-7.0872448305,1.1498638542,0.8235250332 H,0,-5.8427347375,1.1498669467,2.124002397 H,0,-4.0397253181,-0.1949410148,-1.1080523938 H,0,-4.0397193891,2.494639543,-1.1080637401 O,0,-5.4022541953,2.2977836404,0.4538185212 O,0,-5.402258963,0.0019338789,0.4538284748 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4078 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3866 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3866 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0883 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5151 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0891 calculate D2E/DX2 analytically ! ! R8 R(3,17) 2.3158 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5582 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0989 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.0955 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5151 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0955 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0989 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0891 calculate D2E/DX2 analytically ! ! R16 R(6,16) 2.3158 calculate D2E/DX2 analytically ! ! R17 R(11,19) 2.3488 calculate D2E/DX2 analytically ! ! R18 R(14,19) 2.3488 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.098 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.0987 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.4245 calculate D2E/DX2 analytically ! ! R22 R(15,23) 1.4245 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.3891 calculate D2E/DX2 analytically ! ! R24 R(16,20) 1.0773 calculate D2E/DX2 analytically ! ! R25 R(16,23) 1.3929 calculate D2E/DX2 analytically ! ! R26 R(17,21) 1.0773 calculate D2E/DX2 analytically ! ! R27 R(17,22) 1.3929 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.4553 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7783 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.2853 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.4553 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.7783 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.2853 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.2561 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 119.2221 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 98.9763 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 115.5362 calculate D2E/DX2 analytically ! ! A11 A(4,3,17) 93.7019 calculate D2E/DX2 analytically ! ! A12 A(9,3,17) 99.6464 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.7314 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 107.6878 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 109.4887 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 109.2785 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 111.6662 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 105.6688 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.7314 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 111.6662 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 109.2785 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 109.4887 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 107.6878 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.6688 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.2561 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 119.2221 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 98.9763 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 115.5362 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 93.7019 calculate D2E/DX2 analytically ! ! A30 A(12,6,16) 99.6464 calculate D2E/DX2 analytically ! ! A31 A(5,11,19) 123.5187 calculate D2E/DX2 analytically ! ! A32 A(4,14,19) 123.5187 calculate D2E/DX2 analytically ! ! A33 A(18,15,19) 110.0534 calculate D2E/DX2 analytically ! ! A34 A(18,15,22) 109.786 calculate D2E/DX2 analytically ! ! A35 A(18,15,23) 109.786 calculate D2E/DX2 analytically ! ! A36 A(19,15,22) 109.893 calculate D2E/DX2 analytically ! ! A37 A(19,15,23) 109.893 calculate D2E/DX2 analytically ! ! A38 A(22,15,23) 107.3882 calculate D2E/DX2 analytically ! ! A39 A(6,16,17) 106.8165 calculate D2E/DX2 analytically ! ! A40 A(6,16,20) 88.4766 calculate D2E/DX2 analytically ! ! A41 A(6,16,23) 106.8493 calculate D2E/DX2 analytically ! ! A42 A(17,16,20) 127.1269 calculate D2E/DX2 analytically ! ! A43 A(17,16,23) 108.9943 calculate D2E/DX2 analytically ! ! A44 A(20,16,23) 114.2811 calculate D2E/DX2 analytically ! ! A45 A(3,17,16) 106.8165 calculate D2E/DX2 analytically ! ! A46 A(3,17,21) 88.4766 calculate D2E/DX2 analytically ! ! A47 A(3,17,22) 106.8493 calculate D2E/DX2 analytically ! ! A48 A(16,17,21) 127.1269 calculate D2E/DX2 analytically ! ! A49 A(16,17,22) 108.9943 calculate D2E/DX2 analytically ! ! A50 A(21,17,22) 114.2811 calculate D2E/DX2 analytically ! ! A51 A(11,19,14) 60.5167 calculate D2E/DX2 analytically ! ! A52 A(11,19,15) 104.4719 calculate D2E/DX2 analytically ! ! A53 A(14,19,15) 104.4719 calculate D2E/DX2 analytically ! ! A54 A(15,22,17) 106.8841 calculate D2E/DX2 analytically ! ! A55 A(15,23,16) 106.8841 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -166.1616 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 166.1616 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -34.4165 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 171.6685 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) 65.2444 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 159.4943 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) 5.5793 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,16) -100.8448 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 34.4165 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -171.6685 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,17) -65.2444 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -159.4943 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -5.5793 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,17) 100.8448 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -32.5999 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 88.0195 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -157.5515 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) 172.5691 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -66.8115 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 47.6175 calculate D2E/DX2 analytically ! ! D23 D(17,3,4,5) 70.0357 calculate D2E/DX2 analytically ! ! D24 D(17,3,4,10) -169.3449 calculate D2E/DX2 analytically ! ! D25 D(17,3,4,14) -54.9159 calculate D2E/DX2 analytically ! ! D26 D(2,3,17,16) 56.5182 calculate D2E/DX2 analytically ! ! D27 D(2,3,17,21) -71.9978 calculate D2E/DX2 analytically ! ! D28 D(2,3,17,22) 173.0567 calculate D2E/DX2 analytically ! ! D29 D(4,3,17,16) -64.908 calculate D2E/DX2 analytically ! ! D30 D(4,3,17,21) 166.576 calculate D2E/DX2 analytically ! ! D31 D(4,3,17,22) 51.6305 calculate D2E/DX2 analytically ! ! D32 D(9,3,17,16) 178.4012 calculate D2E/DX2 analytically ! ! D33 D(9,3,17,21) 49.8853 calculate D2E/DX2 analytically ! ! D34 D(9,3,17,22) -65.0602 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) -123.7555 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) 119.7043 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -119.7044 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) 116.5401 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 0.0 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 123.7555 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) -116.5402 calculate D2E/DX2 analytically ! ! D44 D(3,4,14,19) 101.5585 calculate D2E/DX2 analytically ! ! D45 D(5,4,14,19) -24.0079 calculate D2E/DX2 analytically ! ! D46 D(10,4,14,19) -142.7197 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) 32.6 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) -172.569 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,16) -70.0357 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,1) 157.5516 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,12) -47.6175 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,16) 54.9159 calculate D2E/DX2 analytically ! ! D53 D(13,5,6,1) -88.0194 calculate D2E/DX2 analytically ! ! D54 D(13,5,6,12) 66.8116 calculate D2E/DX2 analytically ! ! D55 D(13,5,6,16) 169.3449 calculate D2E/DX2 analytically ! ! D56 D(4,5,11,19) 24.008 calculate D2E/DX2 analytically ! ! D57 D(6,5,11,19) -101.5584 calculate D2E/DX2 analytically ! ! D58 D(13,5,11,19) 142.7198 calculate D2E/DX2 analytically ! ! D59 D(1,6,16,17) -56.5182 calculate D2E/DX2 analytically ! ! D60 D(1,6,16,20) 71.9978 calculate D2E/DX2 analytically ! ! D61 D(1,6,16,23) -173.0567 calculate D2E/DX2 analytically ! ! D62 D(5,6,16,17) 64.908 calculate D2E/DX2 analytically ! ! D63 D(5,6,16,20) -166.576 calculate D2E/DX2 analytically ! ! D64 D(5,6,16,23) -51.6305 calculate D2E/DX2 analytically ! ! D65 D(12,6,16,17) -178.4012 calculate D2E/DX2 analytically ! ! D66 D(12,6,16,20) -49.8853 calculate D2E/DX2 analytically ! ! D67 D(12,6,16,23) 65.0602 calculate D2E/DX2 analytically ! ! D68 D(5,11,19,14) -25.9609 calculate D2E/DX2 analytically ! ! D69 D(5,11,19,15) 72.6988 calculate D2E/DX2 analytically ! ! D70 D(4,14,19,11) 25.9609 calculate D2E/DX2 analytically ! ! D71 D(4,14,19,15) -72.6988 calculate D2E/DX2 analytically ! ! D72 D(18,15,19,11) 148.6401 calculate D2E/DX2 analytically ! ! D73 D(18,15,19,14) -148.6401 calculate D2E/DX2 analytically ! ! D74 D(22,15,19,11) -90.3419 calculate D2E/DX2 analytically ! ! D75 D(22,15,19,14) -27.622 calculate D2E/DX2 analytically ! ! D76 D(23,15,19,11) 27.622 calculate D2E/DX2 analytically ! ! D77 D(23,15,19,14) 90.3419 calculate D2E/DX2 analytically ! ! D78 D(18,15,22,17) -128.3609 calculate D2E/DX2 analytically ! ! D79 D(19,15,22,17) 110.4604 calculate D2E/DX2 analytically ! ! D80 D(23,15,22,17) -9.0447 calculate D2E/DX2 analytically ! ! D81 D(18,15,23,16) 128.3609 calculate D2E/DX2 analytically ! ! D82 D(19,15,23,16) -110.4604 calculate D2E/DX2 analytically ! ! D83 D(22,15,23,16) 9.0447 calculate D2E/DX2 analytically ! ! D84 D(6,16,17,3) 0.0 calculate D2E/DX2 analytically ! ! D85 D(6,16,17,21) 101.1843 calculate D2E/DX2 analytically ! ! D86 D(6,16,17,22) -115.1048 calculate D2E/DX2 analytically ! ! D87 D(20,16,17,3) -101.1843 calculate D2E/DX2 analytically ! ! D88 D(20,16,17,21) 0.0 calculate D2E/DX2 analytically ! ! D89 D(20,16,17,22) 143.7109 calculate D2E/DX2 analytically ! ! D90 D(23,16,17,3) 115.1048 calculate D2E/DX2 analytically ! ! D91 D(23,16,17,21) -143.7109 calculate D2E/DX2 analytically ! ! D92 D(23,16,17,22) 0.0 calculate D2E/DX2 analytically ! ! D93 D(6,16,23,15) 109.4343 calculate D2E/DX2 analytically ! ! D94 D(17,16,23,15) -5.6494 calculate D2E/DX2 analytically ! ! D95 D(20,16,23,15) -154.4722 calculate D2E/DX2 analytically ! ! D96 D(3,17,22,15) -109.4342 calculate D2E/DX2 analytically ! ! D97 D(16,17,22,15) 5.6494 calculate D2E/DX2 analytically ! ! D98 D(21,17,22,15) 154.4723 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.461052 0.445959 0.045585 2 6 0 -1.461049 1.853738 0.045580 3 6 0 -2.403456 2.514400 0.818837 4 6 0 -2.850806 1.928955 2.142716 5 6 0 -2.850809 0.370765 2.142723 6 6 0 -2.403462 -0.214692 0.818848 7 1 0 -0.895323 -0.094544 -0.710854 8 1 0 -0.895317 2.394233 -0.710864 9 1 0 -2.505776 3.594554 0.724638 10 1 0 -2.161797 2.291766 2.918079 11 1 0 -3.833860 -0.033700 2.407695 12 1 0 -2.505787 -1.294846 0.724659 13 1 0 -2.161802 0.007958 2.918088 14 1 0 -3.833855 2.333428 2.407685 15 6 0 -6.010427 1.149863 1.038187 16 6 0 -4.319478 0.455281 -0.295988 17 6 0 -4.319475 1.844425 -0.295994 18 1 0 -7.087245 1.149864 0.823525 19 1 0 -5.842735 1.149867 2.124002 20 1 0 -4.039725 -0.194941 -1.108052 21 1 0 -4.039719 2.494640 -1.108064 22 8 0 -5.402254 2.297784 0.453819 23 8 0 -5.402259 0.001934 0.453828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407779 0.000000 3 C 2.400935 1.386554 0.000000 4 C 2.920386 2.516956 1.515099 0.000000 5 C 2.516956 2.920386 2.558900 1.558190 0.000000 6 C 1.386554 2.400935 2.729092 2.558900 1.515099 7 H 1.088299 2.165189 3.379498 4.007659 3.490465 8 H 2.165189 1.088299 2.151489 3.490465 4.007659 9 H 3.386179 2.140798 1.089071 2.214545 3.538760 10 H 3.485580 2.989008 2.124802 1.098887 2.183153 11 H 3.382285 3.843468 3.326160 2.211024 1.095532 12 H 2.140798 3.386179 3.811784 3.538760 2.214545 13 H 2.989008 3.485579 3.278339 2.183153 1.098887 14 H 3.843468 3.382285 2.145514 1.095532 2.211024 15 C 4.709305 4.709305 3.862683 3.436593 3.436593 16 C 2.878777 3.200464 3.025549 3.205619 2.848059 17 C 3.200464 2.878778 2.315781 2.848060 3.205619 18 H 5.723174 5.723174 4.878510 4.504960 4.504960 19 H 4.900454 4.900454 3.923525 3.091758 3.091758 20 H 2.896755 3.489631 3.705511 4.061030 3.507290 21 H 3.489631 2.896755 2.527982 3.507290 4.061030 22 O 4.373669 3.987096 3.028688 3.081931 3.616029 23 O 3.987096 4.373669 3.929190 3.616029 3.081931 6 7 8 9 10 6 C 0.000000 7 H 2.151490 0.000000 8 H 3.379498 2.488777 0.000000 9 H 3.811784 4.273598 2.468809 0.000000 10 H 3.278339 4.524112 3.844958 2.574249 0.000000 11 H 2.145514 4.285330 4.924967 4.214346 2.909309 12 H 1.089071 2.468809 4.273598 4.889400 4.218200 13 H 2.124802 3.844957 4.524111 4.218199 2.283808 14 H 3.326160 4.924967 4.285330 2.487344 1.748718 15 C 3.862682 5.547250 5.547250 4.284554 4.432819 16 C 2.315781 3.492743 3.956833 3.766461 4.284681 17 C 3.025548 3.956833 3.492744 2.719218 3.896916 18 H 4.878509 6.499444 6.499444 5.193857 5.472763 19 H 3.923525 5.836253 5.836254 4.366922 3.934945 20 H 2.527982 3.170980 4.092540 4.480182 5.091175 21 H 3.705510 4.092539 3.170980 2.630892 4.447199 22 O 3.929190 5.233749 4.655993 3.185050 4.071017 23 O 3.028688 4.655992 5.233749 4.622756 4.670809 11 12 13 14 15 11 H 0.000000 12 H 2.487344 0.000000 13 H 1.748718 2.574249 0.000000 14 H 2.367128 4.214346 2.909309 0.000000 15 C 2.830869 4.284554 4.432819 2.830869 0.000000 16 C 2.790132 2.719217 3.896916 3.327629 2.263134 17 C 3.327629 3.766460 4.284681 2.790131 2.263134 18 H 3.807222 5.193856 5.472763 3.807221 1.098006 19 H 2.348807 4.366922 3.934946 2.348806 1.098688 20 H 3.525459 2.630891 4.447198 4.335371 3.209129 21 H 4.335371 4.480181 5.091175 3.525459 3.209129 22 O 3.422472 4.622755 4.670809 2.505742 1.424459 23 O 2.505742 3.185049 4.071017 3.422471 1.424459 16 17 18 19 20 16 C 0.000000 17 C 1.389144 0.000000 18 H 3.065337 3.065337 0.000000 19 H 2.942638 2.942638 1.800013 0.000000 20 H 1.077264 2.212852 3.850567 3.937706 0.000000 21 H 2.212852 1.077264 3.850567 3.937706 2.689581 22 O 2.264825 1.392898 2.072099 2.073946 3.241852 23 O 1.392898 2.264825 2.072099 2.073946 2.082001 21 22 23 21 H 0.000000 22 O 2.082001 0.000000 23 O 3.241852 2.295850 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 -2.109931 0.703890 -0.725987 2 6 0 -2.109932 -0.703889 -0.725987 3 6 0 -1.193978 -1.364546 0.078433 4 6 0 -0.791265 -0.779095 1.416565 5 6 0 -0.791265 0.779095 1.416565 6 6 0 -1.193977 1.364546 0.078434 7 1 0 -2.649983 1.244389 -1.500971 8 1 0 -2.649983 -1.244388 -1.500971 9 1 0 -1.088555 -2.444700 -0.012277 10 1 0 -1.505881 -1.141904 2.168393 11 1 0 0.182348 1.183564 1.714345 12 1 0 -1.088554 2.444700 -0.012276 13 1 0 -1.505882 1.141904 2.168393 14 1 0 0.182348 -1.183564 1.714344 15 6 0 2.403609 0.000000 0.418585 16 6 0 0.758339 0.694572 -0.971536 17 6 0 0.758339 -0.694572 -0.971536 18 1 0 3.487018 0.000000 0.240145 19 1 0 2.199607 -0.000001 1.498167 20 1 0 0.505968 1.344791 -1.792525 21 1 0 0.505968 -1.344790 -1.792526 22 8 0 1.815372 -1.147925 -0.185841 23 8 0 1.815372 1.147925 -0.185840 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9101342 1.0129989 0.9488837 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.987192666980 1.330159145781 -1.371917014637 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 -3.987192666980 1.330159145781 -1.371917014637 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 -3.987192666980 1.330159145781 -1.371917014637 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.987192666980 1.330159145781 -1.371917014637 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -3.987193310497 -1.330157959490 -1.371917288464 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 -3.987193310497 -1.330157959490 -1.371917288464 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 -3.987193310497 -1.330157959490 -1.371917288464 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -3.987193310497 -1.330157959490 -1.371917288464 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.256291346394 -2.578618369033 0.148217576270 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 -2.256291346394 -2.578618369033 0.148217576270 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 -2.256291346394 -2.578618369033 0.148217576270 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.256291346394 -2.578618369033 0.148217576270 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.495274729204 -1.472276700753 2.676919292631 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 -1.495274729204 -1.472276700753 2.676919292631 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 -1.495274729204 -1.472276700753 2.676919292631 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.495274729204 -1.472276700753 2.676919292631 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -1.495274594929 1.472275653747 2.676919780995 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 -1.495274594929 1.472275653747 2.676919780995 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 -1.495274594929 1.472275653747 2.676919780995 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -1.495274594929 1.472275653747 2.676919780995 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -2.256289924738 2.578618276485 0.148218083860 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 -2.256289924738 2.578618276485 0.148218083860 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 -2.256289924738 2.578618276485 0.148218083860 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -2.256289924738 2.578618276485 0.148218083860 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -5.007741359474 2.351554274655 -2.836423381484 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 -5.007741359474 2.351554274655 -2.836423381484 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -5.007742570966 -2.351552294768 -2.836423820892 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 -5.007742570966 -2.351552294768 -2.836423820892 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -2.057071260377 -4.619813343984 -0.023200364714 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 -2.057071260377 -4.619813343984 -0.023200364714 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -2.845703620552 -2.157886388551 4.097668463121 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 -2.845703620552 -2.157886388551 4.097668463121 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 0.344587328940 2.236611004457 3.239642867460 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 0.344587328940 2.236611004457 3.239642867460 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -2.057069026992 4.619813226948 -0.023199171300 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 -2.057069026992 4.619813226948 -0.023199171300 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -2.845704233692 2.157884971944 4.097668408630 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 -2.845704233692 2.157884971944 4.097668408630 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 0.344587431092 -2.236612421903 3.239641101960 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 0.344587431092 -2.236612421903 3.239641101960 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 4.542162064444 -0.000000424422 0.791010124225 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 4.542162064444 -0.000000424422 0.791010124225 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 4.542162064444 -0.000000424422 0.791010124225 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 4.542162064444 -0.000000424422 0.791010124225 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.433053387385 1.312551488251 -1.835936362515 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 1.433053387385 1.312551488251 -1.835936362515 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 1.433053387385 1.312551488251 -1.835936362515 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.433053387385 1.312551488251 -1.835936362515 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 1.433053493618 -1.312550739514 -1.835937223545 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 1.433053493618 -1.312550739514 -1.835937223545 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 1.433053493618 -1.312550739514 -1.835937223545 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 1.433053493618 -1.312550739514 -1.835937223545 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 6.589509411410 -0.000000269597 0.453808214059 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 6.589509411410 -0.000000269597 0.453808214059 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 4.156655174112 -0.000001237998 2.831125468854 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 4.156655174112 -0.000001237998 2.831125468854 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 0.956141833759 2.541286067477 -3.387381185049 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 0.956141833759 2.541286067477 -3.387381185049 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 0.956141286612 -2.541284599202 -3.387382402285 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 0.956141286612 -2.541284599202 -3.387382402285 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 3.430556012578 -2.169263721706 -0.351188639356 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 3.430556012578 -2.169263721706 -0.351188639356 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 3.430556012578 -2.169263721706 -0.351188639356 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 3.430556012578 -2.169263721706 -0.351188639356 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.430555908660 2.169263569731 -0.351187112054 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 3.430555908660 2.169263569731 -0.351187112054 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 3.430555908660 2.169263569731 -0.351187112054 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.430555908660 2.169263569731 -0.351187112054 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 650.5669213420 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= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\exercise 2 transition state opt+freq TS B3 exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668908 A.U. after 1 cycles NFock= 1 Conv=0.29D-08 -V/T= 2.0093 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= 1.78D+02 8.74D+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= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.54D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.79D-04 4.83D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-06 1.29D-04. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.06D-10 3.72D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.89D-13 1.01D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.70D-16 3.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 406 with 72 vectors. Isotropic polarizability for W= 0.000000 101.27 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 -- -19.17683 -19.17683 -10.29231 -10.23859 -10.23800 Alpha occ. eigenvalues -- -10.18642 -10.18640 -10.18036 -10.18018 -10.16936 Alpha occ. eigenvalues -- -10.16885 -1.10716 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60400 Alpha occ. eigenvalues -- -0.58467 -0.53238 -0.51156 -0.49417 -0.47019 Alpha occ. eigenvalues -- -0.44672 -0.44352 -0.44106 -0.40558 -0.39791 Alpha occ. eigenvalues -- -0.38962 -0.38414 -0.37331 -0.35526 -0.34883 Alpha occ. eigenvalues -- -0.32855 -0.31941 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18559 Alpha virt. eigenvalues -- -0.00700 0.01023 0.08383 0.11233 0.11913 Alpha virt. eigenvalues -- 0.12245 0.12317 0.13517 0.14425 0.14525 Alpha virt. eigenvalues -- 0.16393 0.17144 0.17766 0.19268 0.19776 Alpha virt. eigenvalues -- 0.20301 0.22894 0.23614 0.24277 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31367 0.32664 0.37018 0.43219 Alpha virt. eigenvalues -- 0.47397 0.47803 0.49138 0.50834 0.52319 Alpha virt. eigenvalues -- 0.54656 0.54790 0.54867 0.56892 0.57934 Alpha virt. eigenvalues -- 0.60744 0.61336 0.61827 0.63629 0.66308 Alpha virt. eigenvalues -- 0.67866 0.71279 0.72291 0.74094 0.75188 Alpha virt. eigenvalues -- 0.77537 0.79575 0.79883 0.81073 0.82850 Alpha virt. eigenvalues -- 0.84231 0.85443 0.86446 0.88061 0.88446 Alpha virt. eigenvalues -- 0.88521 0.88710 0.89804 0.91389 0.93717 Alpha virt. eigenvalues -- 0.94032 0.95131 1.00785 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02735 1.09219 1.09927 1.11416 1.14931 Alpha virt. eigenvalues -- 1.15193 1.18966 1.20408 1.25124 1.26441 Alpha virt. eigenvalues -- 1.36737 1.37045 1.39838 1.42707 1.43213 Alpha virt. eigenvalues -- 1.43859 1.47572 1.49212 1.52643 1.58530 Alpha virt. eigenvalues -- 1.64000 1.66099 1.72044 1.72338 1.75850 Alpha virt. eigenvalues -- 1.77095 1.79420 1.86005 1.87782 1.88540 Alpha virt. eigenvalues -- 1.90837 1.93573 1.95827 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98108 2.00053 2.01943 2.04145 2.08895 Alpha virt. eigenvalues -- 2.12023 2.14087 2.16025 2.23011 2.25484 Alpha virt. eigenvalues -- 2.26198 2.27989 2.29201 2.30974 2.31861 Alpha virt. eigenvalues -- 2.37124 2.40155 2.43454 2.44812 2.45150 Alpha virt. eigenvalues -- 2.48404 2.52232 2.54540 2.59901 2.62749 Alpha virt. eigenvalues -- 2.64524 2.67568 2.69302 2.69445 2.73618 Alpha virt. eigenvalues -- 2.76591 2.80409 2.86694 2.87989 2.94461 Alpha virt. eigenvalues -- 3.10584 3.13132 4.00634 4.10604 4.12767 Alpha virt. eigenvalues -- 4.25191 4.26807 4.36216 4.37014 4.44863 Alpha virt. eigenvalues -- 4.48931 4.64969 4.87480 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17683 -19.17683 -10.29231 -10.23859 -10.23800 1 1 C 1S -0.00002 0.00001 -0.00002 -0.00008 -0.00004 2 2S -0.00009 0.00006 -0.00007 -0.00010 -0.00006 3 2PX -0.00001 0.00000 -0.00002 -0.00007 -0.00005 4 2PY -0.00001 -0.00001 0.00005 0.00001 0.00000 5 2PZ 0.00001 -0.00002 0.00001 0.00003 -0.00001 6 3S 0.00106 -0.00050 0.00019 0.00040 -0.00110 7 3PX 0.00043 -0.00018 0.00024 -0.00002 -0.00054 8 3PY -0.00024 -0.00011 -0.00025 0.00017 0.00035 9 3PZ 0.00028 -0.00006 0.00019 -0.00007 -0.00057 10 4XX -0.00001 0.00000 -0.00001 -0.00006 -0.00003 11 4YY -0.00002 0.00002 -0.00003 -0.00006 -0.00005 12 4ZZ -0.00003 0.00003 -0.00003 -0.00007 -0.00004 13 4XY 0.00000 -0.00001 -0.00001 0.00002 0.00001 14 4XZ 0.00002 -0.00002 0.00002 0.00000 0.00001 15 4YZ 0.00001 0.00000 0.00000 0.00006 0.00006 16 2 C 1S 0.00002 0.00001 -0.00002 -0.00008 0.00004 17 2S 0.00010 0.00006 -0.00007 -0.00010 0.00006 18 2PX 0.00001 0.00000 -0.00002 -0.00007 0.00005 19 2PY -0.00001 0.00001 -0.00005 -0.00001 0.00000 20 2PZ -0.00001 -0.00002 0.00001 0.00003 0.00001 21 3S -0.00106 -0.00049 0.00019 0.00040 0.00110 22 3PX -0.00043 -0.00018 0.00024 -0.00002 0.00054 23 3PY -0.00024 0.00011 0.00025 -0.00017 0.00035 24 3PZ -0.00028 -0.00006 0.00019 -0.00007 0.00057 25 4XX 0.00001 0.00000 -0.00001 -0.00006 0.00003 26 4YY 0.00002 0.00002 -0.00003 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0.00000 0.00000 0.00001 -0.00008 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00079 187 4XY 0.00000 0.00161 188 4XZ 0.00000 0.00000 0.00045 189 4YZ 0.00000 0.00000 0.00000 0.00151 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.70501 3 2PX 0.64904 4 2PY 0.74795 5 2PZ 0.68308 6 3S 0.50000 7 3PX 0.32184 8 3PY 0.20202 9 3PZ 0.30122 10 4XX -0.01175 11 4YY 0.00155 12 4ZZ -0.00529 13 4XY 0.00869 14 4XZ 0.00540 15 4YZ 0.00996 16 2 C 1S 1.99191 17 2S 0.70501 18 2PX 0.64904 19 2PY 0.74795 20 2PZ 0.68308 21 3S 0.50000 22 3PX 0.32184 23 3PY 0.20202 24 3PZ 0.30122 25 4XX -0.01175 26 4YY 0.00155 27 4ZZ -0.00529 28 4XY 0.00869 29 4XZ 0.00540 30 4YZ 0.00996 31 3 C 1S 1.99262 32 2S 0.70384 33 2PX 0.61247 34 2PY 0.72536 35 2PZ 0.68236 36 3S 0.59615 37 3PX 0.32754 38 3PY 0.24310 39 3PZ 0.25808 40 4XX -0.01514 41 4YY 0.01157 42 4ZZ -0.00537 43 4XY 0.00395 44 4XZ 0.00662 45 4YZ 0.00631 46 4 C 1S 1.99220 47 2S 0.68131 48 2PX 0.72501 49 2PY 0.68460 50 2PZ 0.69615 51 3S 0.58936 52 3PX 0.33284 53 3PY 0.27008 54 3PZ 0.28730 55 4XX 0.00505 56 4YY -0.00217 57 4ZZ -0.00061 58 4XY 0.00716 59 4XZ 0.00968 60 4YZ 0.00762 61 5 C 1S 1.99220 62 2S 0.68131 63 2PX 0.72501 64 2PY 0.68460 65 2PZ 0.69615 66 3S 0.58936 67 3PX 0.33284 68 3PY 0.27008 69 3PZ 0.28730 70 4XX 0.00505 71 4YY -0.00217 72 4ZZ -0.00061 73 4XY 0.00716 74 4XZ 0.00968 75 4YZ 0.00762 76 6 C 1S 1.99262 77 2S 0.70384 78 2PX 0.61247 79 2PY 0.72536 80 2PZ 0.68236 81 3S 0.59615 82 3PX 0.32754 83 3PY 0.24310 84 3PZ 0.25808 85 4XX -0.01514 86 4YY 0.01157 87 4ZZ -0.00537 88 4XY 0.00395 89 4XZ 0.00662 90 4YZ 0.00631 91 7 H 1S 0.53307 92 2S 0.35111 93 8 H 1S 0.53307 94 2S 0.35111 95 9 H 1S 0.53359 96 2S 0.34361 97 10 H 1S 0.52953 98 2S 0.32409 99 11 H 1S 0.53199 100 2S 0.32143 101 12 H 1S 0.53359 102 2S 0.34361 103 13 H 1S 0.52953 104 2S 0.32409 105 14 H 1S 0.53199 106 2S 0.32143 107 15 C 1S 1.99193 108 2S 0.70991 109 2PX 0.73000 110 2PY 0.53057 111 2PZ 0.72492 112 3S 0.45535 113 3PX 0.24767 114 3PY 0.09849 115 3PZ 0.23701 116 4XX 0.01406 117 4YY 0.00335 118 4ZZ 0.01373 119 4XY 0.01768 120 4XZ 0.00681 121 4YZ 0.01937 122 16 C 1S 1.99219 123 2S 0.70394 124 2PX 0.59322 125 2PY 0.75711 126 2PZ 0.65427 127 3S 0.49495 128 3PX 0.25395 129 3PY 0.17395 130 3PZ 0.26756 131 4XX -0.00744 132 4YY 0.00527 133 4ZZ -0.00003 134 4XY 0.01112 135 4XZ 0.01091 136 4YZ 0.01425 137 17 C 1S 1.99219 138 2S 0.70394 139 2PX 0.59322 140 2PY 0.75711 141 2PZ 0.65427 142 3S 0.49495 143 3PX 0.25395 144 3PY 0.17395 145 3PZ 0.26756 146 4XX -0.00744 147 4YY 0.00527 148 4ZZ -0.00003 149 4XY 0.01112 150 4XZ 0.01091 151 4YZ 0.01425 152 18 H 1S 0.54013 153 2S 0.30934 154 19 H 1S 0.54159 155 2S 0.31785 156 20 H 1S 0.52970 157 2S 0.30214 158 21 H 1S 0.52970 159 2S 0.30214 160 22 O 1S 1.99234 161 2S 0.89931 162 2PX 0.93709 163 2PY 0.96356 164 2PZ 1.01225 165 3S 1.00627 166 3PX 0.52130 167 3PY 0.55960 168 3PZ 0.56870 169 4XX 0.00127 170 4YY -0.00122 171 4ZZ -0.00483 172 4XY 0.00765 173 4XZ 0.00371 174 4YZ 0.00696 175 23 O 1S 1.99234 176 2S 0.89931 177 2PX 0.93709 178 2PY 0.96356 179 2PZ 1.01225 180 3S 1.00627 181 3PX 0.52130 182 3PY 0.55960 183 3PZ 0.56870 184 4XX 0.00127 185 4YY -0.00122 186 4ZZ -0.00483 187 4XY 0.00765 188 4XZ 0.00371 189 4YZ 0.00696 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906173 0.509842 -0.043932 -0.031236 -0.023511 0.553534 2 C 0.509842 4.906173 0.553534 -0.023511 -0.031236 -0.043932 3 C -0.043932 0.553534 4.999204 0.374468 -0.033019 -0.022717 4 C -0.031236 -0.023511 0.374468 5.060693 0.333678 -0.033019 5 C -0.023511 -0.031236 -0.033019 0.333678 5.060693 0.374468 6 C 0.553534 -0.043932 -0.022717 -0.033019 0.374468 4.999204 7 H 0.367128 -0.051753 0.006078 -0.000156 0.005699 -0.052129 8 H -0.051753 0.367128 -0.052129 0.005699 -0.000156 0.006078 9 H 0.007379 -0.042417 0.361913 -0.051204 0.005214 0.000137 10 H 0.001687 -0.005861 -0.039428 0.375813 -0.034055 0.002384 11 H 0.003491 0.001074 0.001388 -0.027678 0.352728 -0.033815 12 H -0.042417 0.007379 0.000137 0.005214 -0.051204 0.361913 13 H -0.005861 0.001687 0.002384 -0.034055 0.375813 -0.039428 14 H 0.001074 0.003491 -0.033815 0.352728 -0.027678 0.001388 15 C -0.000126 -0.000126 0.000260 -0.000450 -0.000450 0.000260 16 C -0.016892 -0.022833 -0.006326 -0.014431 -0.004110 0.109560 17 C -0.022834 -0.016892 0.109560 -0.004110 -0.014431 -0.006326 18 H 0.000006 0.000006 -0.000074 0.000066 0.000066 -0.000074 19 H -0.000062 -0.000062 0.000714 0.000525 0.000525 0.000714 20 H -0.004208 0.002102 0.001039 0.000286 0.000460 -0.018598 21 H 0.002102 -0.004208 -0.018598 0.000460 0.000286 0.001039 22 O 0.000474 0.000580 -0.010803 -0.004530 0.000322 -0.000389 23 O 0.000580 0.000474 -0.000389 0.000322 -0.004530 -0.010803 7 8 9 10 11 12 1 C 0.367128 -0.051753 0.007379 0.001687 0.003491 -0.042417 2 C -0.051753 0.367128 -0.042417 -0.005861 0.001074 0.007379 3 C 0.006078 -0.052129 0.361913 -0.039428 0.001388 0.000137 4 C -0.000156 0.005699 -0.051204 0.375813 -0.027678 0.005214 5 C 0.005699 -0.000156 0.005214 -0.034055 0.352728 -0.051204 6 C -0.052129 0.006078 0.000137 0.002384 -0.033815 0.361913 7 H 0.624234 -0.007408 -0.000145 -0.000001 -0.000199 -0.007996 8 H -0.007408 0.624234 -0.007996 -0.000050 0.000017 -0.000145 9 H -0.000145 -0.007996 0.613635 -0.000655 -0.000156 -0.000004 10 H -0.000001 -0.000050 -0.000655 0.602087 0.004405 -0.000112 11 H -0.000199 0.000017 -0.000156 0.004405 0.605913 -0.000666 12 H -0.007996 -0.000145 -0.000004 -0.000112 -0.000666 0.613635 13 H -0.000050 -0.000001 -0.000112 -0.012449 -0.042564 -0.000655 14 H 0.000017 -0.000199 -0.000666 -0.042564 -0.012413 -0.000156 15 C 0.000000 0.000000 -0.000038 -0.000014 -0.000297 -0.000038 16 C 0.000631 -0.000074 0.001100 0.000342 -0.010529 -0.008896 17 C -0.000074 0.000631 -0.008896 0.002064 0.000552 0.001100 18 H 0.000000 0.000000 0.000000 -0.000002 0.000260 0.000000 19 H 0.000000 0.000000 0.000009 0.000088 -0.001811 0.000009 20 H 0.000298 0.000020 -0.000033 0.000003 0.000523 -0.000381 21 H 0.000020 0.000298 -0.000381 -0.000059 -0.000050 -0.000033 22 O 0.000001 -0.000014 0.000524 0.000030 0.000125 -0.000011 23 O -0.000014 0.000001 -0.000011 -0.000028 0.013119 0.000524 13 14 15 16 17 18 1 C -0.005861 0.001074 -0.000126 -0.016892 -0.022834 0.000006 2 C 0.001687 0.003491 -0.000126 -0.022833 -0.016892 0.000006 3 C 0.002384 -0.033815 0.000260 -0.006326 0.109560 -0.000074 4 C -0.034055 0.352728 -0.000450 -0.014431 -0.004110 0.000066 5 C 0.375813 -0.027678 -0.000450 -0.004110 -0.014431 0.000066 6 C -0.039428 0.001388 0.000260 0.109560 -0.006326 -0.000074 7 H -0.000050 0.000017 0.000000 0.000631 -0.000074 0.000000 8 H -0.000001 -0.000199 0.000000 -0.000074 0.000631 0.000000 9 H -0.000112 -0.000666 -0.000038 0.001100 -0.008896 0.000000 10 H -0.012449 -0.042564 -0.000014 0.000342 0.002064 -0.000002 11 H -0.042564 -0.012413 -0.000297 -0.010529 0.000552 0.000260 12 H -0.000655 -0.000156 -0.000038 -0.008896 0.001100 0.000000 13 H 0.602087 0.004405 -0.000014 0.002064 0.000342 -0.000002 14 H 0.004405 0.605913 -0.000297 0.000552 -0.010529 0.000260 15 C -0.000014 -0.000297 4.669078 -0.058168 -0.058168 0.366234 16 C 0.002064 0.000552 -0.058168 4.923722 0.490351 0.003983 17 C 0.000342 -0.010529 -0.058168 0.490351 4.923722 0.003983 18 H -0.000002 0.000260 0.366234 0.003983 0.003983 0.618331 19 H 0.000088 -0.001811 0.360605 0.004889 0.004889 -0.072770 20 H -0.000059 -0.000050 0.005649 0.381038 -0.042179 0.000081 21 H 0.000003 0.000523 0.005649 -0.042179 0.381038 0.000081 22 O -0.000028 0.013119 0.255651 -0.039172 0.230608 -0.035481 23 O 0.000030 0.000125 0.255652 0.230608 -0.039172 -0.035481 19 20 21 22 23 1 C -0.000062 -0.004208 0.002102 0.000474 0.000580 2 C -0.000062 0.002102 -0.004208 0.000580 0.000474 3 C 0.000714 0.001039 -0.018598 -0.010803 -0.000389 4 C 0.000525 0.000286 0.000460 -0.004530 0.000322 5 C 0.000525 0.000460 0.000286 0.000322 -0.004530 6 C 0.000714 -0.018598 0.001039 -0.000389 -0.010803 7 H 0.000000 0.000298 0.000020 0.000001 -0.000014 8 H 0.000000 0.000020 0.000298 -0.000014 0.000001 9 H 0.000009 -0.000033 -0.000381 0.000524 -0.000011 10 H 0.000088 0.000003 -0.000059 0.000030 -0.000028 11 H -0.001811 0.000523 -0.000050 0.000125 0.013119 12 H 0.000009 -0.000381 -0.000033 -0.000011 0.000524 13 H 0.000088 -0.000059 0.000003 -0.000028 0.000030 14 H -0.001811 -0.000050 0.000523 0.013119 0.000125 15 C 0.360605 0.005649 0.005649 0.255651 0.255652 16 C 0.004889 0.381038 -0.042179 -0.039172 0.230608 17 C 0.004889 -0.042179 0.381038 0.230608 -0.039172 18 H -0.072770 0.000081 0.000081 -0.035481 -0.035481 19 H 0.665558 -0.000393 -0.000393 -0.050936 -0.050936 20 H -0.000393 0.540662 -0.000190 0.002500 -0.036729 21 H -0.000393 -0.000190 0.540662 -0.036729 0.002500 22 O -0.050936 0.002500 -0.036729 8.190606 -0.042485 23 O -0.050936 -0.036729 0.002500 -0.042485 8.190606 Mulliken charges: 1 1 C -0.110640 2 C -0.110640 3 C -0.149449 4 C -0.285572 5 C -0.285572 6 C -0.149449 7 H 0.115819 8 H 0.115819 9 H 0.122803 10 H 0.146376 11 H 0.146582 12 H 0.122803 13 H 0.146376 14 H 0.146582 15 C 0.199147 16 C 0.074770 17 C 0.074771 18 H 0.150525 19 H 0.140559 20 H 0.168160 21 H 0.168160 22 O -0.473964 23 O -0.473964 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005179 2 C 0.005179 3 C -0.026647 4 C 0.007386 5 C 0.007386 6 C -0.026647 15 C 0.490230 16 C 0.242930 17 C 0.242930 22 O -0.473964 23 O -0.473964 APT charges: 1 1 C -0.099190 2 C -0.099190 3 C 0.123485 4 C 0.068885 5 C 0.068885 6 C 0.123485 7 H 0.001907 8 H 0.001907 9 H -0.027063 10 H -0.041873 11 H -0.021235 12 H -0.027063 13 H -0.041873 14 H -0.021235 15 C 0.788371 16 C 0.345472 17 C 0.345472 18 H -0.078382 19 H -0.070639 20 H 0.008269 21 H 0.008269 22 O -0.678332 23 O -0.678332 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097283 2 C -0.097282 3 C 0.096421 4 C 0.005777 5 C 0.005777 6 C 0.096421 15 C 0.639350 16 C 0.353741 17 C 0.353741 22 O -0.678332 23 O -0.678332 Electronic spatial extent (au): = 1462.6308 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2917 Y= 0.0000 Z= -0.2509 Tot= 0.3847 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0625 YY= -66.2559 ZZ= -61.0979 XY= 0.0000 XZ= 2.5947 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5904 YY= -1.7838 ZZ= 3.3742 XY= 0.0000 XZ= 2.5947 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3172 YYY= 0.0000 ZZZ= -4.5888 XYY= -4.5831 XXY= 0.0000 XXZ= 2.3150 XZZ= 4.2933 YZZ= 0.0000 YYZ= -4.6330 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.0954 YYYY= -454.0209 ZZZZ= -400.7570 XXXY= 0.0000 XXXZ= 25.2735 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.4328 ZZZY= 0.0000 XXYY= -270.2545 XXZZ= -230.4221 YYZZ= -137.0069 XXYZ= 0.0000 YYXZ= 2.4779 ZZXY= 0.0000 N-N= 6.505669213420D+02 E-N=-2.466102914552D+03 KE= 4.958571233948D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176833 29.026206 2 O -19.176829 29.026295 3 O -10.292306 15.888381 4 O -10.238586 15.880965 5 O -10.238004 15.892086 6 O -10.186423 15.890009 7 O -10.186401 15.884500 8 O -10.180357 15.882764 9 O -10.180180 15.889177 10 O -10.169356 15.876086 11 O -10.168854 15.885788 12 O -1.107164 2.296496 13 O -1.013190 2.785721 14 O -0.829079 1.400567 15 O -0.765913 1.721708 16 O -0.733692 1.473751 17 O -0.728679 1.513980 18 O -0.643763 1.895250 19 O -0.614532 1.756506 20 O -0.603995 1.457195 21 O -0.584669 1.408493 22 O -0.532380 1.336138 23 O -0.511560 1.178497 24 O -0.494170 0.996020 25 O -0.470186 1.352510 26 O -0.446722 1.573916 27 O -0.443522 1.145953 28 O -0.441060 1.571192 29 O -0.405581 1.357400 30 O -0.397912 1.213043 31 O -0.389625 1.719806 32 O -0.384140 1.292049 33 O -0.373306 1.574189 34 O -0.355256 2.367773 35 O -0.348834 1.413424 36 O -0.328552 1.795911 37 O -0.319412 1.471035 38 O -0.317079 1.391272 39 O -0.286264 1.368274 40 O -0.198003 1.279363 41 O -0.185588 1.798871 42 V -0.006997 1.479281 43 V 0.010234 1.673670 44 V 0.083828 0.940309 45 V 0.112332 0.984845 46 V 0.119129 1.771312 47 V 0.122445 1.841457 48 V 0.123166 0.999861 49 V 0.135174 1.073624 50 V 0.144251 1.535405 51 V 0.145253 1.041362 52 V 0.163926 1.653167 53 V 0.171437 1.388938 54 V 0.177665 1.367834 55 V 0.192677 1.271057 56 V 0.197764 2.352881 57 V 0.203010 1.219761 58 V 0.228941 1.313976 59 V 0.236141 1.143844 60 V 0.242770 1.413399 61 V 0.249121 1.439760 62 V 0.304394 1.683511 63 V 0.313666 1.479550 64 V 0.326637 1.752541 65 V 0.370179 2.525690 66 V 0.432192 1.929730 67 V 0.473972 1.814253 68 V 0.478032 1.842541 69 V 0.491382 1.616210 70 V 0.508337 2.037450 71 V 0.523192 2.094381 72 V 0.546561 2.522393 73 V 0.547896 1.756438 74 V 0.548674 2.107035 75 V 0.568918 2.371174 76 V 0.579341 2.172061 77 V 0.607442 2.323948 78 V 0.613359 1.951054 79 V 0.618273 1.942642 80 V 0.636293 2.358617 81 V 0.663081 2.521673 82 V 0.678656 2.532195 83 V 0.712789 2.399256 84 V 0.722913 2.418301 85 V 0.740940 2.512456 86 V 0.751880 2.579640 87 V 0.775371 2.174520 88 V 0.795753 2.394497 89 V 0.798831 2.615012 90 V 0.810728 2.532908 91 V 0.828499 2.500824 92 V 0.842306 2.285610 93 V 0.854429 2.765804 94 V 0.864464 2.706909 95 V 0.880609 2.597221 96 V 0.884459 2.489320 97 V 0.885209 2.710523 98 V 0.887098 2.868780 99 V 0.898044 2.577091 100 V 0.913895 2.700476 101 V 0.937171 2.655113 102 V 0.940318 2.589436 103 V 0.951306 2.715704 104 V 1.007853 2.256020 105 V 1.014388 2.336945 106 V 1.022948 2.836623 107 V 1.027353 2.464388 108 V 1.092193 3.075970 109 V 1.099267 2.651358 110 V 1.114163 2.825306 111 V 1.149311 2.616170 112 V 1.151927 3.000521 113 V 1.189658 2.471628 114 V 1.204084 2.548371 115 V 1.251239 2.394754 116 V 1.264406 2.522788 117 V 1.367369 2.620358 118 V 1.370445 2.851603 119 V 1.398384 2.557894 120 V 1.427068 2.655303 121 V 1.432130 2.569554 122 V 1.438586 2.643929 123 V 1.475717 2.604570 124 V 1.492115 2.727480 125 V 1.526434 2.731763 126 V 1.585301 2.729018 127 V 1.639998 2.848133 128 V 1.660990 2.867594 129 V 1.720443 2.847893 130 V 1.723380 2.956056 131 V 1.758496 2.890289 132 V 1.770948 3.083959 133 V 1.794196 3.089655 134 V 1.860048 3.080452 135 V 1.877822 3.223203 136 V 1.885402 3.369251 137 V 1.908369 3.243942 138 V 1.935734 3.247824 139 V 1.958275 3.420327 140 V 1.976520 3.550033 141 V 1.978377 3.707905 142 V 1.981080 3.542516 143 V 2.000526 3.502437 144 V 2.019431 3.665482 145 V 2.041453 3.521707 146 V 2.088950 3.491148 147 V 2.120226 3.689695 148 V 2.140869 3.518159 149 V 2.160248 3.640431 150 V 2.230108 3.505908 151 V 2.254838 3.549517 152 V 2.261982 3.557563 153 V 2.279889 3.600275 154 V 2.292008 3.678884 155 V 2.309737 3.819033 156 V 2.318606 3.601872 157 V 2.371245 3.779410 158 V 2.401551 3.845178 159 V 2.434538 3.875432 160 V 2.448125 3.771249 161 V 2.451496 3.854451 162 V 2.484038 3.927398 163 V 2.522322 3.909026 164 V 2.545400 4.007612 165 V 2.599009 4.362537 166 V 2.627491 4.428112 167 V 2.645236 4.262296 168 V 2.675684 4.223248 169 V 2.693015 4.304454 170 V 2.694448 4.369075 171 V 2.736184 4.291674 172 V 2.765914 4.303052 173 V 2.804085 4.577897 174 V 2.866943 4.486078 175 V 2.879888 4.651916 176 V 2.944613 4.768245 177 V 3.105842 4.916337 178 V 3.131323 4.839093 179 V 4.006338 10.862883 180 V 4.106042 10.794563 181 V 4.127665 10.147732 182 V 4.251905 10.394067 183 V 4.268070 10.250214 184 V 4.362156 10.479707 185 V 4.370139 10.259171 186 V 4.448628 10.340669 187 V 4.489310 10.367692 188 V 4.649692 10.705085 189 V 4.874796 11.553812 Total kinetic energy from orbitals= 4.958571233948D+02 Exact polarizability: 121.164 0.000 96.575 6.402 0.000 86.085 Approx polarizability: 203.949 0.000 180.119 8.206 0.000 127.239 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 --- -528.5987 -6.8671 -2.1910 -0.0006 -0.0001 0.0005 Low frequencies --- 12.4054 98.6578 123.9035 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.4940294 5.1113915 8.9513120 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 -- -528.5986 98.6524 123.8993 Red. masses -- 6.9494 4.2687 2.4724 Frc consts -- 1.1441 0.0245 0.0224 IR Inten -- 0.4079 0.0099 10.1135 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.03 -0.08 -0.09 -0.02 -0.02 0.00 -0.02 2 6 0.01 0.06 -0.03 0.08 -0.09 0.02 -0.02 0.00 -0.02 3 6 0.33 0.08 -0.14 0.19 0.06 0.01 -0.01 0.00 -0.03 4 6 0.00 0.00 0.02 0.07 0.15 0.02 0.03 0.00 -0.04 5 6 0.00 0.00 0.02 -0.07 0.15 -0.02 0.03 0.00 -0.04 6 6 0.33 -0.08 -0.14 -0.19 0.06 -0.01 -0.01 0.00 -0.03 7 1 -0.16 0.01 0.14 -0.14 -0.17 -0.03 -0.03 0.00 -0.01 8 1 -0.16 -0.01 0.14 0.14 -0.17 0.03 -0.03 0.00 -0.01 9 1 0.16 0.06 -0.05 0.31 0.06 0.07 -0.02 0.00 -0.03 10 1 -0.11 -0.02 -0.10 0.07 0.10 -0.02 0.06 -0.01 -0.02 11 1 -0.03 -0.01 0.14 -0.09 0.24 -0.08 0.04 -0.01 -0.08 12 1 0.16 -0.06 -0.05 -0.31 0.06 -0.07 -0.02 0.00 -0.03 13 1 -0.11 0.02 -0.10 -0.07 0.10 0.02 0.06 0.01 -0.02 14 1 -0.03 0.01 0.14 0.09 0.24 0.08 0.04 0.01 -0.08 15 6 -0.04 0.00 -0.01 0.00 -0.18 0.00 0.18 0.00 -0.15 16 6 -0.28 0.10 0.20 0.05 0.06 0.06 0.00 0.00 0.02 17 6 -0.28 -0.10 0.20 -0.05 0.06 -0.06 0.00 0.00 0.02 18 1 -0.04 0.00 -0.01 0.00 -0.18 0.00 0.11 0.00 -0.63 19 1 -0.04 0.00 -0.01 0.00 -0.30 0.00 0.67 0.00 -0.06 20 1 0.23 -0.15 -0.19 0.07 0.18 0.15 0.04 0.00 0.01 21 1 0.23 0.15 -0.19 -0.07 0.18 -0.15 0.04 0.00 0.01 22 8 -0.03 0.02 -0.03 -0.03 -0.08 -0.15 -0.09 -0.01 0.13 23 8 -0.03 -0.02 -0.03 0.03 -0.08 0.15 -0.09 0.01 0.13 4 5 6 A A A Frequencies -- 135.3167 173.4322 200.5760 Red. masses -- 4.5063 4.0397 1.8509 Frc consts -- 0.0486 0.0716 0.0439 IR Inten -- 0.0261 0.4450 0.0459 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.02 0.08 -0.05 0.00 0.06 0.02 0.03 -0.02 2 6 0.08 0.02 -0.08 -0.05 0.00 0.06 -0.02 0.03 0.02 3 6 0.20 0.07 -0.16 0.04 0.00 -0.06 0.00 0.02 -0.01 4 6 -0.03 -0.01 -0.05 0.21 0.00 -0.11 0.16 -0.01 -0.05 5 6 0.03 -0.01 0.05 0.21 0.00 -0.11 -0.16 -0.01 0.05 6 6 -0.20 0.07 0.16 0.04 0.00 -0.06 0.00 0.02 0.01 7 1 -0.16 0.05 0.15 -0.15 0.00 0.13 0.06 0.02 -0.06 8 1 0.16 0.05 -0.15 -0.15 0.00 0.13 -0.06 0.02 0.06 9 1 0.28 0.08 -0.22 0.04 0.00 -0.07 -0.03 0.01 -0.02 10 1 -0.20 -0.04 -0.23 0.30 0.01 -0.02 0.42 -0.21 0.10 11 1 0.10 -0.05 -0.13 0.24 0.02 -0.23 -0.31 0.16 0.31 12 1 -0.28 0.08 0.22 0.04 0.00 -0.07 0.03 0.01 0.02 13 1 0.20 -0.04 0.23 0.30 -0.01 -0.02 -0.42 -0.21 -0.10 14 1 -0.10 -0.05 0.13 0.24 -0.02 -0.23 0.31 0.16 -0.31 15 6 0.00 0.02 0.00 -0.19 0.00 0.16 0.00 0.00 0.00 16 6 0.06 -0.07 -0.09 0.02 0.00 -0.09 0.01 -0.02 0.00 17 6 -0.06 -0.07 0.09 0.02 0.00 -0.09 -0.01 -0.02 0.00 18 1 0.00 -0.06 0.00 -0.17 0.00 0.27 0.00 -0.05 0.00 19 1 0.00 0.21 0.00 -0.30 0.00 0.13 0.00 0.05 0.00 20 1 -0.09 -0.09 -0.06 0.09 0.01 -0.10 0.00 -0.03 -0.01 21 1 0.09 -0.09 0.06 0.09 -0.01 -0.10 0.00 -0.03 0.01 22 8 -0.08 -0.02 0.18 -0.12 0.00 0.09 -0.04 -0.01 0.05 23 8 0.08 -0.02 -0.18 -0.12 0.00 0.09 0.04 -0.01 -0.05 7 8 9 A A A Frequencies -- 244.2280 278.2722 369.6827 Red. masses -- 6.9646 4.5439 3.0220 Frc consts -- 0.2448 0.2073 0.2433 IR Inten -- 0.3916 0.2562 0.6280 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.12 0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 2 6 0.02 0.12 -0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 3 6 0.06 0.10 -0.08 0.05 -0.01 0.10 0.12 0.01 -0.04 4 6 0.04 0.08 -0.05 0.00 0.00 0.11 -0.13 0.00 0.04 5 6 -0.04 0.08 0.05 0.00 0.00 0.11 -0.13 0.00 0.04 6 6 -0.06 0.10 0.08 0.05 0.01 0.10 0.12 -0.01 -0.04 7 1 -0.02 0.14 0.05 0.46 0.00 -0.23 -0.15 -0.02 0.18 8 1 0.02 0.14 -0.05 0.46 0.00 -0.23 -0.15 0.02 0.18 9 1 0.00 0.09 -0.06 0.08 -0.01 0.12 0.20 0.03 -0.08 10 1 0.05 0.01 -0.07 -0.02 -0.01 0.09 -0.32 0.00 -0.15 11 1 -0.05 0.10 0.05 -0.01 0.00 0.14 -0.19 -0.01 0.28 12 1 0.00 0.09 0.06 0.08 0.01 0.12 0.20 -0.03 -0.08 13 1 -0.05 0.01 0.07 -0.02 0.01 0.09 -0.32 0.00 -0.15 14 1 0.05 0.10 -0.05 -0.01 0.00 0.14 -0.19 0.01 0.28 15 6 0.00 0.05 0.00 -0.13 0.00 -0.05 0.00 0.00 -0.01 16 6 -0.12 -0.25 0.00 -0.05 -0.01 -0.12 0.12 0.00 -0.16 17 6 0.12 -0.25 0.00 -0.05 0.01 -0.12 0.12 0.00 -0.16 18 1 0.00 0.35 0.00 -0.14 0.00 -0.13 -0.01 0.00 -0.07 19 1 0.00 -0.08 0.00 -0.04 0.00 -0.04 0.05 0.00 0.00 20 1 -0.22 -0.31 -0.01 -0.08 0.03 -0.07 0.18 0.01 -0.17 21 1 0.22 -0.31 0.01 -0.08 -0.03 -0.07 0.18 -0.01 -0.17 22 8 0.31 -0.06 -0.10 -0.17 -0.01 0.01 -0.03 -0.01 0.03 23 8 -0.31 -0.06 0.10 -0.17 0.01 0.01 -0.03 0.01 0.03 10 11 12 A A A Frequencies -- 507.8388 539.4473 592.9105 Red. masses -- 4.7151 4.0286 3.8957 Frc consts -- 0.7165 0.6907 0.8069 IR Inten -- 6.5679 0.8314 0.0388 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.04 0.20 0.21 -0.14 0.00 0.04 0.06 -0.16 2 6 0.14 -0.04 -0.20 -0.21 -0.14 0.00 -0.04 0.06 0.16 3 6 -0.11 -0.05 0.02 -0.02 -0.03 -0.14 0.11 0.03 0.01 4 6 -0.02 0.11 -0.05 -0.03 0.15 -0.16 0.01 -0.06 0.04 5 6 0.02 0.11 0.05 0.03 0.15 0.16 -0.01 -0.06 -0.04 6 6 0.11 -0.05 -0.02 0.02 -0.03 0.14 -0.11 0.03 -0.01 7 1 -0.31 0.03 0.37 0.45 -0.05 -0.11 0.18 -0.04 -0.33 8 1 0.31 0.03 -0.37 -0.45 -0.05 0.11 -0.18 -0.04 0.33 9 1 0.03 -0.03 0.06 0.01 -0.05 0.10 -0.05 0.02 -0.02 10 1 0.10 0.10 0.06 -0.09 0.09 -0.25 -0.17 -0.03 -0.11 11 1 -0.02 0.10 0.17 0.08 0.09 0.12 0.05 -0.08 -0.25 12 1 -0.03 -0.03 -0.06 -0.01 -0.05 -0.10 0.05 0.02 0.02 13 1 -0.10 0.10 -0.06 0.09 0.09 0.25 0.17 -0.03 0.11 14 1 0.02 0.10 -0.17 -0.08 0.09 -0.12 -0.05 -0.08 0.25 15 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 16 6 -0.20 0.00 0.17 -0.01 0.00 0.03 -0.19 0.00 0.18 17 6 0.20 0.00 -0.17 0.01 0.00 -0.03 0.19 0.00 -0.18 18 1 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.01 0.00 20 1 -0.13 -0.03 0.12 -0.10 0.05 0.11 -0.24 0.04 0.23 21 1 0.13 -0.03 -0.12 0.10 0.05 -0.11 0.24 0.04 -0.23 22 8 -0.06 -0.03 0.06 -0.01 0.01 0.01 -0.05 -0.03 0.06 23 8 0.06 -0.03 -0.06 0.01 0.01 -0.01 0.05 -0.03 -0.06 13 14 15 A A A Frequencies -- 595.6398 707.3292 745.7389 Red. masses -- 5.4305 1.2346 5.6416 Frc consts -- 1.1352 0.3639 1.8485 IR Inten -- 0.8993 31.5597 1.8815 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.03 -0.17 -0.04 0.02 0.04 -0.03 0.01 0.04 2 6 -0.14 0.03 -0.17 -0.04 -0.02 0.04 -0.03 -0.01 0.04 3 6 -0.02 0.31 0.02 0.01 0.05 -0.01 -0.01 -0.01 0.01 4 6 0.05 0.05 0.20 0.00 0.00 -0.02 -0.02 -0.01 0.00 5 6 0.05 -0.05 0.20 0.00 0.00 -0.02 -0.02 0.01 0.00 6 6 -0.02 -0.31 0.02 0.01 -0.05 -0.01 -0.01 0.01 0.01 7 1 -0.03 0.21 -0.08 0.31 -0.03 -0.24 0.27 -0.07 -0.22 8 1 -0.03 -0.21 -0.08 0.31 0.03 -0.24 0.27 0.07 -0.22 9 1 -0.04 0.30 0.09 0.39 0.11 -0.24 0.20 0.02 -0.13 10 1 0.14 -0.11 0.20 -0.01 0.01 -0.02 0.05 -0.04 0.05 11 1 0.09 0.04 -0.04 0.00 0.02 -0.02 0.03 -0.04 -0.07 12 1 -0.04 -0.30 0.09 0.39 -0.11 -0.24 0.20 -0.02 -0.13 13 1 0.14 0.11 0.20 -0.01 -0.01 -0.02 0.05 0.04 0.05 14 1 0.09 -0.04 -0.04 0.00 -0.02 -0.02 0.03 0.04 -0.07 15 6 0.01 0.00 0.01 -0.02 0.00 -0.01 0.13 0.00 0.13 16 6 0.05 0.02 -0.07 0.01 -0.02 0.03 -0.09 -0.02 -0.09 17 6 0.05 -0.02 -0.07 0.01 0.02 0.03 -0.09 0.02 -0.09 18 1 0.01 0.00 0.01 -0.02 0.00 -0.01 0.15 0.00 0.10 19 1 0.02 0.00 0.01 -0.03 0.00 -0.02 0.26 0.00 0.18 20 1 0.20 0.00 -0.14 -0.26 0.06 0.19 0.14 0.22 0.04 21 1 0.20 0.00 -0.14 -0.26 -0.06 0.19 0.14 -0.22 0.04 22 8 0.01 0.00 0.01 -0.01 -0.04 0.00 0.00 0.36 0.00 23 8 0.01 0.00 0.01 -0.01 0.04 0.00 0.00 -0.36 0.00 16 17 18 A A A Frequencies -- 782.7738 811.9743 834.8126 Red. masses -- 1.2026 1.8106 1.4795 Frc consts -- 0.4342 0.7033 0.6075 IR Inten -- 8.7775 0.0029 19.2873 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 -0.10 0.04 0.03 0.06 -0.01 0.00 2 6 -0.03 0.00 0.03 0.10 0.04 -0.03 -0.06 -0.01 0.00 3 6 -0.02 -0.05 0.00 0.02 -0.06 -0.01 -0.02 0.02 0.01 4 6 -0.03 -0.03 0.02 0.03 0.02 -0.03 -0.02 -0.01 0.06 5 6 -0.03 0.03 0.02 -0.03 0.02 0.03 0.02 -0.01 -0.06 6 6 -0.02 0.05 0.00 -0.02 -0.06 0.01 0.02 0.02 -0.01 7 1 0.22 -0.09 -0.21 0.15 0.00 -0.17 -0.14 0.04 0.18 8 1 0.22 0.09 -0.21 -0.15 0.00 0.17 0.14 0.04 -0.18 9 1 0.06 -0.03 -0.08 -0.47 -0.14 0.25 0.17 0.05 -0.10 10 1 0.15 -0.12 0.15 -0.06 0.03 -0.11 0.07 0.02 0.15 11 1 0.07 -0.09 -0.16 0.00 0.04 -0.10 -0.03 0.01 0.05 12 1 0.06 0.03 -0.08 0.47 -0.14 -0.25 -0.17 0.05 0.10 13 1 0.15 0.12 0.15 0.06 0.03 0.11 -0.07 0.02 -0.15 14 1 0.07 0.09 -0.16 0.00 0.04 0.10 0.03 0.01 -0.05 15 6 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.03 0.00 16 6 -0.01 0.02 0.00 0.08 -0.07 0.02 0.08 -0.06 0.05 17 6 -0.01 -0.02 0.00 -0.08 -0.07 -0.02 -0.08 -0.06 -0.05 18 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.08 0.00 19 1 -0.02 0.00 -0.01 0.00 0.01 0.00 0.00 0.06 0.00 20 1 0.37 -0.21 -0.32 -0.18 0.05 0.21 -0.36 0.21 0.42 21 1 0.37 0.21 -0.32 0.18 0.05 -0.21 0.36 0.21 -0.42 22 8 0.01 -0.03 0.00 -0.04 0.05 -0.03 0.00 0.01 0.01 23 8 0.01 0.03 0.00 0.04 0.05 0.03 0.00 0.01 -0.01 19 20 21 A A A Frequencies -- 840.1835 855.6593 875.8037 Red. masses -- 2.2495 1.4302 3.2704 Frc consts -- 0.9356 0.6169 1.4780 IR Inten -- 0.0195 0.2015 20.2853 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.05 -0.02 -0.01 0.04 -0.04 0.02 0.03 2 6 0.05 0.01 0.05 -0.02 0.01 0.04 0.04 0.02 -0.03 3 6 0.03 0.08 0.05 -0.02 0.05 0.05 0.00 -0.04 -0.01 4 6 -0.11 0.14 -0.10 0.05 0.06 -0.08 0.02 0.01 0.01 5 6 -0.11 -0.14 -0.10 0.05 -0.06 -0.08 -0.02 0.01 -0.01 6 6 0.03 -0.08 0.05 -0.02 -0.05 0.05 0.00 -0.04 0.01 7 1 0.03 0.02 0.09 0.26 0.01 -0.14 0.13 0.01 -0.10 8 1 0.03 -0.02 0.09 0.26 -0.01 -0.14 -0.13 0.01 0.10 9 1 0.01 0.07 0.24 -0.14 0.03 0.18 -0.21 -0.07 0.09 10 1 0.21 -0.15 0.06 -0.22 0.31 -0.21 0.00 0.03 0.00 11 1 0.08 -0.41 -0.35 -0.13 0.18 0.17 -0.01 0.04 -0.05 12 1 0.01 -0.07 0.24 -0.14 -0.03 0.18 0.21 -0.07 -0.09 13 1 0.21 0.15 0.06 -0.22 -0.31 -0.21 0.00 0.03 0.00 14 1 0.08 0.41 -0.35 -0.13 -0.18 0.17 0.01 0.04 0.05 15 6 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.12 0.00 16 6 0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 0.17 -0.08 17 6 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.17 0.08 18 1 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.16 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 20 1 -0.04 0.04 0.03 0.18 -0.12 -0.16 -0.35 0.38 0.20 21 1 -0.04 -0.04 0.03 0.18 0.12 -0.16 0.35 0.38 -0.20 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 23 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 22 23 24 A A A Frequencies -- 924.8142 948.6148 961.8577 Red. masses -- 2.2216 3.1678 1.2944 Frc consts -- 1.1195 1.6795 0.7056 IR Inten -- 0.6121 48.4865 1.5852 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.04 -0.02 0.01 0.04 0.03 0.03 -0.04 2 6 0.04 -0.04 0.04 0.02 0.01 -0.04 0.03 -0.03 -0.04 3 6 -0.01 0.12 0.09 0.00 -0.03 -0.02 -0.05 -0.01 0.06 4 6 -0.05 -0.04 -0.14 0.01 0.01 0.04 0.00 0.04 -0.02 5 6 0.05 -0.04 0.14 -0.01 0.01 -0.04 0.00 -0.04 -0.02 6 6 0.01 0.12 -0.09 0.00 -0.03 0.02 -0.05 0.01 0.06 7 1 -0.22 -0.24 -0.07 0.22 0.03 -0.11 -0.24 0.10 0.20 8 1 0.22 -0.24 0.07 -0.22 0.03 0.11 -0.24 -0.10 0.20 9 1 -0.05 0.11 0.26 0.06 -0.02 -0.08 0.50 0.07 -0.15 10 1 -0.05 -0.20 -0.21 0.00 0.05 0.05 -0.02 0.15 0.02 11 1 0.09 -0.24 0.28 -0.02 0.06 -0.06 -0.03 0.01 0.01 12 1 0.05 0.11 -0.26 -0.06 -0.02 0.08 0.50 -0.07 -0.15 13 1 0.05 -0.20 0.21 0.00 0.05 -0.05 -0.02 -0.15 0.02 14 1 -0.09 -0.24 -0.28 0.02 0.06 0.06 -0.03 -0.01 0.01 15 6 0.00 0.06 0.00 0.00 0.32 0.00 -0.01 0.00 -0.01 16 6 0.03 0.00 0.01 0.04 0.01 0.03 0.00 -0.03 0.03 17 6 -0.03 0.00 -0.01 -0.04 0.01 -0.03 0.00 0.03 0.03 18 1 0.00 0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 19 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.02 0.00 -0.01 20 1 -0.01 0.10 0.11 0.39 0.20 0.06 0.12 -0.20 -0.15 21 1 0.01 0.10 -0.11 -0.39 0.20 -0.06 0.12 0.20 -0.15 22 8 0.01 -0.04 0.01 -0.03 -0.16 -0.03 -0.01 0.02 -0.01 23 8 -0.01 -0.04 -0.01 0.03 -0.16 0.03 -0.01 -0.02 -0.01 25 26 27 A A A Frequencies -- 962.4976 1007.0520 1012.0672 Red. masses -- 1.7866 5.4183 1.7598 Frc consts -- 0.9752 3.2376 1.0620 IR Inten -- 12.9405 19.5924 7.3785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.12 0.00 0.01 -0.03 0.08 -0.06 0.05 2 6 0.03 -0.04 -0.12 0.00 -0.01 -0.03 -0.08 -0.06 -0.05 3 6 -0.01 0.10 0.02 -0.02 -0.03 0.04 0.05 0.09 -0.04 4 6 -0.02 -0.04 0.06 0.01 0.02 -0.01 0.02 -0.03 0.08 5 6 0.02 -0.04 -0.06 0.01 -0.02 -0.01 -0.02 -0.03 -0.08 6 6 0.01 0.10 -0.02 -0.02 0.03 0.04 -0.05 0.09 0.04 7 1 0.51 -0.13 -0.33 -0.09 0.01 0.04 -0.15 0.02 0.27 8 1 -0.51 -0.13 0.33 -0.09 -0.01 0.04 0.15 0.02 -0.27 9 1 0.13 0.11 0.01 0.23 0.01 -0.03 -0.49 0.00 0.34 10 1 0.06 -0.08 0.12 -0.04 0.12 0.00 0.01 -0.05 0.06 11 1 -0.02 -0.06 0.09 -0.02 0.04 0.00 -0.04 -0.01 -0.05 12 1 -0.13 0.11 -0.01 0.23 -0.01 -0.03 0.49 0.00 -0.34 13 1 -0.06 -0.08 -0.12 -0.04 -0.12 0.00 -0.01 -0.05 -0.06 14 1 0.02 -0.06 -0.09 -0.02 -0.04 0.00 0.04 -0.01 0.05 15 6 0.00 -0.03 0.00 0.27 0.00 0.27 0.00 0.02 0.00 16 6 -0.01 -0.01 0.01 -0.21 0.06 -0.18 -0.02 0.02 0.01 17 6 0.01 -0.01 -0.01 -0.21 -0.06 -0.18 0.02 0.02 -0.01 18 1 0.00 -0.06 0.00 0.27 0.00 0.26 0.00 0.02 0.00 19 1 0.00 -0.03 0.00 0.26 0.00 0.27 0.00 0.00 0.00 20 1 -0.07 -0.04 0.01 -0.15 0.24 -0.08 0.08 -0.01 -0.05 21 1 0.07 -0.04 -0.01 -0.15 -0.24 -0.08 -0.08 -0.01 0.05 22 8 0.00 0.02 0.00 0.05 -0.17 0.02 -0.01 -0.01 0.00 23 8 0.00 0.02 0.00 0.05 0.17 0.02 0.01 -0.01 0.00 28 29 30 A A A Frequencies -- 1022.2373 1053.6424 1071.1715 Red. masses -- 2.7687 1.9942 2.0392 Frc consts -- 1.7046 1.3044 1.3786 IR Inten -- 5.1656 5.9394 96.9399 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.11 0.07 0.03 -0.02 0.06 0.01 -0.03 0.00 2 6 0.11 0.11 0.07 -0.03 -0.02 -0.06 0.01 0.03 0.00 3 6 -0.05 0.13 0.02 -0.07 0.04 0.05 -0.03 0.00 0.04 4 6 -0.03 -0.15 -0.06 0.17 -0.01 -0.01 -0.01 -0.01 -0.02 5 6 -0.03 0.15 -0.06 -0.17 -0.01 0.01 -0.01 0.01 -0.02 6 6 -0.05 -0.13 0.02 0.07 0.04 -0.05 -0.03 0.00 0.04 7 1 -0.03 -0.07 0.21 0.00 -0.01 0.08 -0.05 -0.08 0.01 8 1 -0.03 0.07 0.21 0.00 -0.01 -0.08 -0.05 0.08 0.01 9 1 -0.15 0.17 -0.33 0.13 0.07 -0.06 0.14 0.03 -0.08 10 1 -0.03 -0.17 -0.06 -0.25 0.05 -0.38 0.00 0.12 0.05 11 1 -0.05 0.32 -0.23 0.02 -0.13 -0.44 -0.03 0.10 -0.06 12 1 -0.15 -0.17 -0.33 -0.13 0.07 0.06 0.14 -0.03 -0.08 13 1 -0.03 0.17 -0.06 0.25 0.05 0.38 0.00 -0.12 0.05 14 1 -0.05 -0.32 -0.23 -0.02 -0.13 0.44 -0.03 -0.10 -0.06 15 6 0.03 0.00 0.03 0.00 -0.02 0.00 -0.12 0.00 -0.13 16 6 -0.01 -0.02 0.00 0.03 -0.01 0.03 -0.04 0.11 -0.03 17 6 -0.01 0.02 0.00 -0.03 -0.01 -0.03 -0.04 -0.11 -0.03 18 1 0.03 0.00 0.03 0.00 0.02 0.00 -0.12 0.00 -0.11 19 1 0.01 0.00 0.02 0.00 0.05 0.00 -0.09 0.00 -0.11 20 1 0.01 -0.13 -0.08 0.06 0.00 0.03 0.29 0.50 0.17 21 1 0.01 0.13 -0.08 -0.06 0.00 -0.03 0.29 -0.50 0.17 22 8 -0.01 0.00 -0.01 0.02 0.01 0.01 0.08 0.00 0.06 23 8 -0.01 0.00 -0.01 -0.02 0.01 -0.01 0.08 0.00 0.06 31 32 33 A A A Frequencies -- 1095.1835 1111.4434 1158.1760 Red. masses -- 3.1576 1.7231 1.4829 Frc consts -- 2.2314 1.2541 1.1720 IR Inten -- 0.6333 0.6243 6.9970 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.01 -0.04 0.10 -0.03 0.00 0.00 0.00 2 6 0.02 0.01 0.01 -0.04 -0.10 -0.03 0.00 0.00 0.00 3 6 0.02 -0.01 -0.02 0.04 0.00 0.06 0.00 0.00 0.00 4 6 -0.04 0.00 0.01 -0.02 -0.11 -0.05 0.00 0.00 0.00 5 6 0.04 0.00 -0.01 -0.02 0.11 -0.05 0.00 0.00 0.00 6 6 -0.02 -0.01 0.02 0.04 0.00 0.06 0.00 0.00 0.00 7 1 0.01 0.01 -0.02 0.13 0.47 0.10 -0.01 -0.02 -0.01 8 1 -0.01 0.01 0.02 0.13 -0.47 0.10 -0.01 0.02 -0.01 9 1 -0.04 -0.03 0.01 0.10 -0.03 0.31 0.02 0.00 0.02 10 1 0.05 -0.01 0.08 -0.03 -0.24 -0.11 0.01 0.03 0.02 11 1 -0.01 0.05 0.09 -0.01 0.16 -0.12 -0.01 0.03 -0.02 12 1 0.04 -0.03 -0.01 0.10 0.03 0.31 0.02 0.00 0.02 13 1 -0.05 -0.01 -0.08 -0.03 0.24 -0.11 0.01 -0.03 0.02 14 1 0.01 0.05 -0.09 -0.01 -0.16 -0.12 -0.01 -0.03 -0.02 15 6 0.00 -0.12 0.00 -0.01 0.00 -0.01 -0.12 0.00 0.14 16 6 0.13 0.00 0.21 -0.01 0.01 0.00 0.02 0.01 0.01 17 6 -0.13 0.00 -0.21 -0.01 -0.01 0.00 0.02 -0.01 0.01 18 1 0.00 0.16 0.00 -0.01 0.00 -0.01 -0.27 0.00 -0.65 19 1 0.00 0.19 0.00 -0.01 0.00 -0.01 0.61 0.00 0.29 20 1 0.58 -0.11 -0.04 0.03 0.03 0.00 0.02 0.01 0.01 21 1 -0.58 -0.11 0.04 0.03 -0.03 0.00 0.02 -0.01 0.01 22 8 0.10 0.04 0.10 0.01 0.00 0.00 0.02 -0.01 -0.05 23 8 -0.10 0.04 -0.10 0.01 0.00 0.00 0.02 0.01 -0.05 34 35 36 A A A Frequencies -- 1184.5630 1184.8320 1206.1659 Red. masses -- 1.1410 1.1723 1.8402 Frc consts -- 0.9433 0.9696 1.5774 IR Inten -- 47.0616 0.0017 208.1021 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.02 0.03 0.02 0.00 0.01 0.00 2 6 0.01 -0.02 0.01 -0.02 0.03 -0.02 0.00 -0.01 0.00 3 6 -0.02 0.00 -0.01 0.04 -0.04 0.05 0.01 -0.01 0.00 4 6 0.01 0.02 0.00 -0.01 -0.01 -0.01 -0.02 0.00 -0.01 5 6 0.01 -0.02 0.00 0.01 -0.01 0.01 -0.02 0.00 -0.01 6 6 -0.02 0.00 -0.01 -0.04 -0.04 -0.05 0.01 0.01 0.00 7 1 0.17 0.38 0.15 0.16 0.36 0.15 0.10 0.23 0.09 8 1 0.17 -0.38 0.15 -0.16 0.36 -0.15 0.10 -0.23 0.09 9 1 -0.18 0.02 -0.37 0.29 -0.05 0.46 -0.10 0.00 -0.18 10 1 -0.02 -0.03 -0.05 -0.01 -0.10 -0.05 0.07 0.27 0.20 11 1 0.06 -0.28 0.19 0.01 -0.06 0.04 -0.02 0.01 -0.02 12 1 -0.18 -0.02 -0.37 -0.29 -0.05 -0.46 -0.10 0.00 -0.18 13 1 -0.02 0.03 -0.05 0.01 -0.10 0.05 0.07 -0.27 0.20 14 1 0.06 0.28 0.19 -0.01 -0.06 -0.04 -0.02 -0.01 -0.02 15 6 -0.04 0.00 -0.01 0.00 0.00 0.00 0.09 0.00 0.06 16 6 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.06 0.05 0.05 17 6 -0.03 0.01 -0.01 0.00 0.00 0.00 0.06 -0.05 0.05 18 1 -0.04 0.00 -0.06 0.00 0.02 0.00 0.09 0.00 0.09 19 1 0.05 0.00 0.01 0.00 -0.02 0.00 -0.03 0.00 0.03 20 1 0.00 -0.03 -0.05 0.00 0.00 -0.01 0.31 0.31 0.18 21 1 0.00 0.03 -0.05 0.00 0.00 0.01 0.31 -0.31 0.18 22 8 0.03 0.00 0.02 0.00 0.00 0.00 -0.10 -0.02 -0.08 23 8 0.03 0.00 0.02 0.00 0.00 0.00 -0.10 0.02 -0.08 37 38 39 A A A Frequencies -- 1208.0491 1236.2885 1298.9141 Red. masses -- 1.0527 1.1802 1.0918 Frc consts -- 0.9052 1.0628 1.0853 IR Inten -- 0.0160 22.2141 3.1974 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 -0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 3 6 0.00 0.00 0.00 0.04 -0.01 -0.02 0.02 0.00 -0.01 4 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 -0.01 -0.02 5 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 -0.01 0.02 6 6 0.00 0.00 0.00 0.04 0.01 -0.02 -0.02 0.00 0.01 7 1 0.00 -0.01 0.00 0.05 0.14 0.05 0.02 0.02 0.00 8 1 0.00 -0.01 0.00 0.05 -0.14 0.05 -0.02 0.02 0.00 9 1 -0.01 0.00 -0.01 -0.10 -0.02 -0.03 0.01 -0.01 0.04 10 1 0.00 0.01 0.00 0.11 0.41 0.33 0.04 0.51 0.21 11 1 0.00 -0.01 0.00 -0.06 0.22 -0.21 0.07 -0.40 0.14 12 1 0.01 0.00 0.01 -0.10 0.02 -0.03 -0.01 -0.01 -0.04 13 1 0.00 0.01 0.00 0.11 -0.41 0.33 -0.04 0.51 -0.21 14 1 0.00 -0.01 0.00 -0.06 -0.22 -0.21 -0.07 -0.40 -0.14 15 6 0.00 -0.03 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 16 6 0.00 0.00 -0.01 -0.01 -0.01 -0.03 0.01 0.01 0.01 17 6 0.00 0.00 0.01 -0.01 0.01 -0.03 -0.01 0.01 -0.01 18 1 0.00 0.71 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 19 1 0.00 -0.70 0.00 -0.02 0.00 -0.02 0.00 0.03 0.00 20 1 -0.02 -0.03 -0.02 -0.21 -0.15 -0.07 -0.03 -0.05 -0.02 21 1 0.02 -0.03 0.02 -0.21 0.15 -0.07 0.03 -0.05 0.02 22 8 -0.02 0.01 0.02 0.03 0.01 0.03 0.00 0.00 0.00 23 8 0.02 0.01 -0.02 0.03 -0.01 0.03 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1307.2626 1318.7675 1371.3705 Red. masses -- 1.2656 1.9464 1.3132 Frc consts -- 1.2743 1.9945 1.4551 IR Inten -- 0.0002 6.0119 0.8573 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.05 0.05 -0.02 -0.04 -0.02 2 6 0.00 0.00 0.00 0.05 -0.05 0.05 0.02 -0.04 0.02 3 6 0.00 0.00 0.00 -0.05 -0.02 -0.10 0.02 -0.01 0.03 4 6 0.00 0.00 -0.01 0.01 0.12 0.08 0.02 0.08 0.06 5 6 0.00 0.00 0.01 0.01 -0.12 0.08 -0.02 0.08 -0.06 6 6 0.00 0.00 0.00 -0.05 0.02 -0.10 -0.02 -0.01 -0.03 7 1 0.01 0.01 0.00 0.09 0.14 0.09 0.11 0.24 0.09 8 1 -0.01 0.01 0.00 0.09 -0.14 0.09 -0.11 0.24 -0.09 9 1 0.00 0.00 0.00 0.02 -0.02 -0.02 -0.17 -0.01 -0.28 10 1 0.01 0.05 0.03 -0.07 -0.23 -0.17 -0.08 -0.24 -0.18 11 1 0.01 -0.04 0.01 -0.09 0.42 -0.34 0.06 -0.36 0.27 12 1 0.00 0.00 0.00 0.02 0.02 -0.02 0.17 -0.01 0.28 13 1 -0.01 0.05 -0.03 -0.07 0.23 -0.17 0.08 -0.24 0.18 14 1 -0.01 -0.04 -0.01 -0.09 -0.42 -0.34 -0.06 -0.36 -0.27 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.06 -0.06 -0.05 -0.02 -0.03 0.01 0.00 0.00 0.00 17 6 0.06 -0.06 0.05 -0.02 0.03 0.01 0.00 0.00 0.00 18 1 0.00 -0.25 0.00 -0.01 0.00 -0.03 0.00 -0.03 0.00 19 1 0.00 -0.28 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 20 1 0.38 0.46 0.23 0.16 0.08 0.04 0.00 0.00 0.00 21 1 -0.38 0.46 -0.23 0.16 -0.08 0.04 0.00 0.00 0.00 22 8 0.01 0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 -0.01 0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1403.4683 1453.9348 1464.5694 Red. masses -- 1.5892 2.5677 1.3329 Frc consts -- 1.8443 3.1980 1.6844 IR Inten -- 2.7723 80.9770 4.2225 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.00 -0.04 -0.06 -0.03 0.00 0.00 0.00 2 6 0.01 -0.06 0.00 -0.04 0.06 -0.03 0.00 0.00 0.00 3 6 0.04 0.04 0.09 0.02 -0.05 0.08 0.00 0.00 0.00 4 6 -0.03 -0.05 -0.09 0.01 0.07 0.00 0.00 0.01 0.00 5 6 0.03 -0.05 0.09 0.01 -0.07 0.00 0.00 0.01 0.00 6 6 -0.04 0.04 -0.09 0.02 0.05 0.08 0.00 0.00 0.00 7 1 0.20 0.39 0.16 0.05 0.07 0.00 0.00 -0.01 -0.01 8 1 -0.20 0.39 -0.16 0.05 -0.07 0.00 0.00 -0.01 0.01 9 1 -0.21 0.05 -0.30 -0.04 -0.03 -0.27 0.01 0.00 0.00 10 1 0.07 0.16 0.11 -0.02 -0.24 -0.17 0.02 -0.02 0.01 11 1 -0.01 0.24 -0.16 -0.07 0.20 -0.11 0.02 -0.05 0.00 12 1 0.21 0.05 0.30 -0.04 0.03 -0.27 -0.01 0.00 0.00 13 1 -0.07 0.16 -0.11 -0.02 0.24 -0.17 -0.02 -0.02 -0.01 14 1 0.01 0.24 0.16 -0.07 -0.20 -0.11 -0.02 -0.05 0.00 15 6 0.00 -0.01 0.00 0.02 0.00 0.02 0.00 -0.12 0.00 16 6 0.00 0.00 0.00 0.07 0.21 0.01 -0.04 -0.03 -0.03 17 6 0.00 0.00 0.00 0.07 -0.21 0.01 0.04 -0.03 0.03 18 1 0.00 0.04 0.00 0.02 0.00 -0.01 0.00 0.64 0.00 19 1 0.00 0.04 0.00 -0.02 0.00 0.01 0.00 0.70 0.00 20 1 -0.01 0.00 0.01 -0.39 -0.15 -0.17 0.10 0.14 0.05 21 1 0.01 0.00 -0.01 -0.39 0.15 -0.17 -0.10 0.14 -0.05 22 8 0.00 0.00 0.00 -0.02 0.03 0.00 -0.04 0.02 -0.03 23 8 0.00 0.00 0.00 -0.02 -0.03 0.00 0.04 0.02 0.03 46 47 48 A A A Frequencies -- 1482.8427 1521.1869 1540.3474 Red. masses -- 1.9114 1.1015 1.2943 Frc consts -- 2.4762 1.5017 1.8093 IR Inten -- 16.9879 1.3339 6.2210 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.11 -0.03 0.02 0.01 0.02 -0.02 -0.06 -0.02 2 6 -0.02 -0.11 -0.03 -0.02 0.01 -0.02 -0.02 0.06 -0.02 3 6 0.09 0.00 0.12 0.01 -0.01 0.01 0.02 -0.02 0.02 4 6 -0.01 0.03 -0.01 -0.01 0.04 -0.04 -0.01 0.04 -0.05 5 6 -0.01 -0.03 -0.01 0.01 0.04 0.04 -0.01 -0.04 -0.05 6 6 0.09 0.00 0.12 -0.01 -0.01 -0.01 0.02 0.02 0.02 7 1 -0.20 -0.23 -0.18 -0.02 -0.06 -0.01 0.03 0.05 0.02 8 1 -0.20 0.23 -0.18 0.02 -0.06 0.01 0.03 -0.05 0.02 9 1 -0.30 0.00 -0.41 -0.02 -0.01 -0.02 0.00 -0.02 -0.03 10 1 -0.06 -0.05 -0.10 0.36 -0.25 0.21 0.35 -0.26 0.18 11 1 -0.01 0.09 -0.17 0.23 -0.26 -0.37 -0.23 0.26 0.34 12 1 -0.30 0.00 -0.41 0.02 -0.01 0.02 0.00 0.02 -0.03 13 1 -0.06 0.05 -0.10 -0.36 -0.25 -0.21 0.35 0.26 0.18 14 1 -0.01 -0.09 -0.17 -0.23 -0.26 0.37 -0.23 -0.26 0.34 15 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 16 6 -0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.01 17 6 -0.01 0.07 0.00 0.00 0.00 0.00 -0.01 0.06 -0.01 18 1 0.00 0.00 0.01 0.00 -0.03 0.00 -0.01 0.00 -0.08 19 1 0.01 0.00 0.00 0.00 -0.02 0.00 -0.09 0.00 -0.02 20 1 0.11 0.04 0.06 -0.01 -0.01 0.00 0.06 0.03 0.05 21 1 0.11 -0.04 0.06 0.01 -0.01 0.00 0.06 -0.03 0.05 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 23 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 49 50 51 A A A Frequencies -- 1559.6646 1583.1084 1601.8481 Red. masses -- 2.9993 1.0960 3.6495 Frc consts -- 4.2986 1.6184 5.5173 IR Inten -- 8.1073 7.1139 1.9663 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.22 0.05 0.00 0.00 0.00 0.16 0.12 0.16 2 6 0.07 -0.22 0.05 0.00 0.00 0.00 -0.16 0.12 -0.16 3 6 -0.05 0.08 -0.06 0.00 0.00 0.00 0.14 -0.08 0.17 4 6 -0.01 -0.01 -0.03 0.00 0.01 0.00 -0.02 0.00 -0.03 5 6 -0.01 0.01 -0.03 0.00 -0.01 0.00 0.02 0.00 0.03 6 6 -0.05 -0.08 -0.06 0.00 0.00 0.00 -0.14 -0.08 -0.17 7 1 -0.15 -0.21 -0.10 0.00 0.00 0.00 -0.09 -0.45 -0.04 8 1 -0.15 0.21 -0.10 0.00 0.00 0.00 0.09 -0.45 0.04 9 1 -0.06 0.09 -0.02 0.00 0.00 0.00 -0.14 -0.10 -0.25 10 1 0.28 -0.08 0.22 0.04 -0.03 0.03 -0.11 0.06 -0.09 11 1 -0.14 0.07 0.37 -0.03 0.05 0.03 -0.04 0.01 0.23 12 1 -0.06 -0.09 -0.02 0.00 0.00 0.00 0.14 -0.10 0.25 13 1 0.28 0.08 0.22 0.04 0.03 0.03 0.11 0.06 0.09 14 1 -0.14 -0.07 0.37 -0.03 -0.05 0.03 0.04 0.01 -0.23 15 6 0.01 0.00 0.01 -0.06 0.00 -0.06 0.00 0.00 0.00 16 6 0.00 0.13 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 17 6 0.00 -0.13 0.01 0.01 0.00 0.00 0.01 0.00 0.00 18 1 0.00 0.00 -0.04 0.09 0.00 0.68 0.00 0.00 0.00 19 1 -0.03 0.00 0.00 0.70 0.00 0.12 0.00 0.00 0.00 20 1 -0.09 -0.06 -0.14 0.00 0.00 0.01 0.02 0.00 -0.01 21 1 -0.09 0.06 -0.14 0.00 0.00 0.01 -0.02 0.00 0.01 22 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.4269 3020.7870 3036.3584 Red. masses -- 1.0737 1.0554 1.0696 Frc consts -- 5.7597 5.6740 5.8098 IR Inten -- 20.5554 106.6414 72.4676 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.02 0.04 0.00 0.00 0.00 -0.02 -0.02 0.04 5 6 0.03 -0.02 -0.04 0.00 0.00 0.00 -0.02 0.02 0.04 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 10 1 0.46 0.22 -0.47 0.02 0.01 -0.01 0.45 0.21 -0.45 11 1 0.12 0.04 0.02 -0.04 -0.01 -0.01 -0.19 -0.07 -0.04 12 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 13 1 -0.46 0.22 0.47 0.02 -0.01 -0.01 0.45 -0.21 -0.45 14 1 -0.12 0.04 -0.02 -0.04 0.01 -0.01 -0.19 0.07 -0.04 15 6 0.00 0.00 0.00 -0.03 0.00 -0.06 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.52 0.00 -0.11 -0.01 0.00 0.00 19 1 0.00 0.00 0.00 -0.19 0.00 0.82 0.01 0.00 -0.05 20 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3061.0630 3069.2967 3087.5313 Red. masses -- 1.1152 1.0900 1.0936 Frc consts -- 6.1569 6.0500 6.1421 IR Inten -- 86.4967 7.6572 35.9366 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.06 -0.02 0.01 -0.06 0.02 0.00 5 6 0.00 0.00 0.00 -0.06 -0.02 -0.01 -0.06 -0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 10 1 0.00 0.00 0.00 -0.07 -0.04 0.08 0.12 0.07 -0.14 11 1 0.06 0.02 0.02 0.62 0.25 0.18 0.60 0.24 0.18 12 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 13 1 0.00 0.00 0.00 0.07 -0.04 -0.08 0.12 -0.07 -0.14 14 1 0.06 -0.02 0.02 -0.62 0.25 -0.18 0.60 -0.24 0.18 15 6 -0.08 0.00 0.06 0.00 0.00 0.00 0.01 0.00 -0.01 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 0.84 0.00 -0.15 0.00 0.00 0.00 -0.05 0.00 0.01 19 1 0.09 0.00 -0.50 0.00 0.00 0.00 -0.02 0.00 0.09 20 1 0.00 0.00 0.00 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 58 59 60 A A A Frequencies -- 3153.4867 3159.2471 3171.8847 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3508 6.3937 6.4744 IR Inten -- 4.9194 5.7981 49.5628 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.03 0.01 -0.01 0.02 0.02 -0.02 0.03 2 6 0.02 0.02 0.03 0.01 0.01 0.02 -0.02 -0.02 -0.03 3 6 0.01 -0.04 0.00 0.01 -0.05 0.00 0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.04 0.00 0.01 0.05 0.00 -0.01 -0.04 0.00 7 1 0.25 -0.25 0.35 -0.15 0.15 -0.21 -0.25 0.25 -0.36 8 1 -0.25 -0.25 -0.35 -0.15 -0.15 -0.21 0.25 0.25 0.36 9 1 -0.05 0.50 0.04 -0.07 0.63 0.06 -0.05 0.49 0.04 10 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 11 1 0.02 0.01 0.01 -0.03 -0.01 -0.01 0.01 0.00 0.01 12 1 0.05 0.50 -0.04 -0.07 -0.63 0.06 0.05 0.49 -0.04 13 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 14 1 -0.02 0.01 -0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 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 61 62 63 A A A Frequencies -- 3185.8099 3291.0069 3307.7504 Red. masses -- 1.0972 1.0899 1.1013 Frc consts -- 6.5611 6.9549 7.0991 IR Inten -- 30.7714 0.0833 1.5840 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 0.01 -0.01 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 -0.02 0.04 -0.05 -0.02 0.04 -0.05 17 6 0.00 0.00 0.00 0.02 0.04 0.05 -0.02 -0.04 -0.05 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 20 1 0.00 0.00 0.00 0.18 -0.43 0.53 0.18 -0.43 0.53 21 1 0.00 0.00 0.00 -0.18 -0.43 -0.53 0.18 0.43 0.53 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 -- 944.824321781.582651901.96246 X 0.99987 0.00000 0.01602 Y 0.00000 1.00000 0.00000 Z -0.01602 0.00000 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04862 0.04554 Rotational constants (GHZ): 1.91013 1.01300 0.94888 1 imaginary frequencies ignored. Zero-point vibrational energy 509201.0 (Joules/Mol) 121.70196 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.94 178.26 194.69 249.53 288.58 (Kelvin) 351.39 400.37 531.89 730.67 776.14 853.06 856.99 1017.69 1072.95 1126.24 1168.25 1201.11 1208.84 1231.10 1260.08 1330.60 1364.84 1383.90 1384.82 1448.92 1456.14 1470.77 1515.95 1541.17 1575.72 1599.12 1666.35 1704.32 1704.71 1735.40 1738.11 1778.74 1868.85 1880.86 1897.41 1973.09 2019.28 2091.89 2107.19 2133.48 2188.65 2216.21 2244.01 2277.74 2304.70 4341.40 4346.23 4368.64 4404.18 4416.03 4442.26 4537.16 4545.45 4563.63 4583.66 4735.02 4759.11 Zero-point correction= 0.193944 (Hartree/Particle) Thermal correction to Energy= 0.203262 Thermal correction to Enthalpy= 0.204206 Thermal correction to Gibbs Free Energy= 0.159517 Sum of electronic and zero-point Energies= -500.294724 Sum of electronic and thermal Energies= -500.285407 Sum of electronic and thermal Enthalpies= -500.284463 Sum of electronic and thermal Free Energies= -500.329151 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.549 36.598 94.055 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.771 30.637 23.537 Vibration 1 0.604 1.950 3.481 Vibration 2 0.610 1.929 3.039 Vibration 3 0.613 1.918 2.869 Vibration 4 0.627 1.875 2.398 Vibration 5 0.638 1.839 2.128 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.714 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.894 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.423863D-73 -73.372774 -168.947056 Total V=0 0.684348D+16 15.835277 36.462073 Vib (Bot) 0.897678D-87 -87.046879 -200.432847 Vib (Bot) 1 0.208085D+01 0.318241 0.732776 Vib (Bot) 2 0.164787D+01 0.216923 0.499484 Vib (Bot) 3 0.150453D+01 0.177402 0.408482 Vib (Bot) 4 0.116067D+01 0.064710 0.149001 Vib (Bot) 5 0.993895D+00 -0.002660 -0.006124 Vib (Bot) 6 0.801302D+00 -0.096204 -0.221518 Vib (Bot) 7 0.691541D+00 -0.160182 -0.368833 Vib (Bot) 8 0.492581D+00 -0.307523 -0.708097 Vib (Bot) 9 0.321374D+00 -0.492989 -1.135149 Vib (Bot) 10 0.293852D+00 -0.531871 -1.224679 Vib (Bot) 11 0.253677D+00 -0.595720 -1.371695 Vib (Bot) 12 0.251812D+00 -0.598924 -1.379074 Vib (V=0) 0.144935D+03 2.161172 4.976282 Vib (V=0) 1 0.264008D+01 0.421617 0.970808 Vib (V=0) 2 0.222206D+01 0.346755 0.798433 Vib (V=0) 3 0.208544D+01 0.319198 0.734980 Vib (V=0) 4 0.176379D+01 0.246447 0.567465 Vib (V=0) 5 0.161258D+01 0.207520 0.477833 Vib (V=0) 6 0.144450D+01 0.159718 0.367765 Vib (V=0) 7 0.135336D+01 0.131414 0.302593 Vib (V=0) 8 0.120188D+01 0.079861 0.183887 Vib (V=0) 9 0.109437D+01 0.039166 0.090183 Vib (V=0) 10 0.107996D+01 0.033406 0.076920 Vib (V=0) 11 0.106067D+01 0.025581 0.058902 Vib (V=0) 12 0.105983D+01 0.025236 0.058108 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640510D+06 5.806526 13.370020 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002007 -0.000014634 0.000002219 2 6 0.000002002 0.000014634 0.000002219 3 6 0.000026732 0.000007750 0.000000714 4 6 0.000012380 -0.000004038 0.000009863 5 6 0.000012381 0.000004039 0.000009870 6 6 0.000026739 -0.000007755 0.000000714 7 1 -0.000001096 0.000000296 -0.000001485 8 1 -0.000001097 -0.000000296 -0.000001486 9 1 0.000001624 0.000000666 0.000004577 10 1 0.000002785 0.000001549 -0.000002522 11 1 0.000000883 -0.000003192 0.000006806 12 1 0.000001627 -0.000000666 0.000004579 13 1 0.000002784 -0.000001549 -0.000002521 14 1 0.000000881 0.000003195 0.000006809 15 6 -0.000019860 0.000000003 -0.000036558 16 6 -0.000023242 0.000014658 0.000003343 17 6 -0.000023246 -0.000014663 0.000003344 18 1 0.000000413 0.000000001 -0.000004862 19 1 0.000015174 -0.000000004 -0.000021412 20 1 0.000004928 0.000004219 -0.000002654 21 1 0.000004930 -0.000004219 -0.000002653 22 8 -0.000024864 0.000001624 0.000010552 23 8 -0.000024864 -0.000001617 0.000010543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036558 RMS 0.000010949 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034207 RMS 0.000006344 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03185 0.00088 0.00111 0.00177 0.00431 Eigenvalues --- 0.00510 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01688 0.01857 0.02067 0.02138 0.02234 Eigenvalues --- 0.02573 0.02660 0.03099 0.03272 0.03676 Eigenvalues --- 0.03991 0.04145 0.04596 0.04651 0.04938 Eigenvalues --- 0.05187 0.05246 0.05743 0.05913 0.06426 Eigenvalues --- 0.06815 0.07163 0.08899 0.09285 0.11252 Eigenvalues --- 0.11861 0.12443 0.12617 0.15479 0.16311 Eigenvalues --- 0.18365 0.18742 0.23370 0.24271 0.26918 Eigenvalues --- 0.27589 0.29673 0.30154 0.30789 0.32285 Eigenvalues --- 0.32448 0.32889 0.34623 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38196 0.38373 Eigenvalues --- 0.41343 0.41750 0.43952 Eigenvectors required to have negative eigenvalues: R16 R8 D89 D91 D95 1 0.56532 0.56532 0.16972 -0.16972 -0.14496 D98 D87 D85 R23 D5 1 0.14496 0.11836 -0.11836 -0.11428 0.11058 Angle between quadratic step and forces= 68.43 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00045132 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66032 0.00001 0.00000 -0.00004 -0.00004 2.66027 R2 2.62021 0.00000 0.00000 0.00009 0.00009 2.62029 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 2.62021 0.00000 0.00000 0.00009 0.00009 2.62029 R5 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R6 2.86312 0.00000 0.00000 0.00004 0.00004 2.86317 R7 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R8 4.37619 0.00003 0.00000 -0.00029 -0.00029 4.37590 R9 2.94455 0.00000 0.00000 -0.00001 -0.00001 2.94454 R10 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R11 2.07026 0.00001 0.00000 0.00003 0.00003 2.07029 R12 2.86312 0.00000 0.00000 0.00004 0.00004 2.86317 R13 2.07026 0.00001 0.00000 0.00003 0.00003 2.07029 R14 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R15 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R16 4.37619 0.00003 0.00000 -0.00029 -0.00029 4.37590 R17 4.43860 0.00001 0.00000 0.00252 0.00252 4.44112 R18 4.43860 0.00001 0.00000 0.00252 0.00252 4.44112 R19 2.07493 0.00000 0.00000 -0.00002 -0.00002 2.07491 R20 2.07622 0.00001 0.00000 -0.00004 -0.00004 2.07618 R21 2.69184 -0.00002 0.00000 -0.00004 -0.00004 2.69179 R22 2.69184 -0.00002 0.00000 -0.00004 -0.00004 2.69179 R23 2.62510 0.00000 0.00000 0.00015 0.00015 2.62525 R24 2.03573 0.00000 0.00000 0.00001 0.00001 2.03574 R25 2.63220 0.00001 0.00000 0.00001 0.00001 2.63220 R26 2.03573 0.00000 0.00000 0.00001 0.00001 2.03574 R27 2.63220 0.00001 0.00000 0.00001 0.00001 2.63220 A1 2.06744 0.00000 0.00000 -0.00002 -0.00002 2.06741 A2 2.09053 0.00000 0.00000 0.00001 0.00001 2.09053 A3 2.09938 0.00000 0.00000 0.00001 0.00001 2.09938 A4 2.06744 0.00000 0.00000 -0.00002 -0.00002 2.06741 A5 2.09053 0.00000 0.00000 0.00001 0.00001 2.09053 A6 2.09938 0.00000 0.00000 0.00001 0.00001 2.09938 A7 2.09886 0.00000 0.00000 -0.00009 -0.00009 2.09878 A8 2.08082 0.00000 0.00000 -0.00001 -0.00001 2.08081 A9 1.72746 0.00000 0.00000 -0.00013 -0.00013 1.72734 A10 2.01649 0.00000 0.00000 -0.00005 -0.00005 2.01644 A11 1.63541 0.00000 0.00000 0.00038 0.00038 1.63578 A12 1.73916 0.00000 0.00000 0.00008 0.00008 1.73924 A13 1.96753 0.00000 0.00000 -0.00002 -0.00002 1.96752 A14 1.87951 0.00000 0.00000 -0.00004 -0.00004 1.87947 A15 1.91094 0.00000 0.00000 0.00006 0.00006 1.91100 A16 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A17 1.94894 0.00000 0.00000 -0.00002 -0.00002 1.94893 A18 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A19 1.96753 0.00000 0.00000 -0.00002 -0.00002 1.96752 A20 1.94894 0.00000 0.00000 -0.00002 -0.00002 1.94893 A21 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A22 1.91094 0.00000 0.00000 0.00006 0.00006 1.91100 A23 1.87951 0.00000 0.00000 -0.00004 -0.00004 1.87947 A24 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A25 2.09886 0.00000 0.00000 -0.00009 -0.00009 2.09878 A26 2.08082 0.00000 0.00000 -0.00001 -0.00001 2.08081 A27 1.72746 0.00000 0.00000 -0.00013 -0.00013 1.72734 A28 2.01649 0.00000 0.00000 -0.00005 -0.00005 2.01644 A29 1.63541 0.00000 0.00000 0.00038 0.00038 1.63578 A30 1.73916 0.00000 0.00000 0.00008 0.00008 1.73924 A31 2.15581 0.00000 0.00000 -0.00013 -0.00013 2.15567 A32 2.15581 0.00000 0.00000 -0.00013 -0.00013 2.15567 A33 1.92079 0.00001 0.00000 0.00012 0.00012 1.92092 A34 1.91613 0.00000 0.00000 0.00002 0.00002 1.91615 A35 1.91613 0.00000 0.00000 0.00002 0.00002 1.91615 A36 1.91799 -0.00001 0.00000 -0.00011 -0.00011 1.91789 A37 1.91799 -0.00001 0.00000 -0.00011 -0.00011 1.91789 A38 1.87428 0.00002 0.00000 0.00004 0.00004 1.87432 A39 1.86430 0.00000 0.00000 -0.00001 -0.00001 1.86429 A40 1.54421 0.00000 0.00000 -0.00007 -0.00007 1.54413 A41 1.86487 0.00001 0.00000 0.00070 0.00070 1.86557 A42 2.21878 0.00000 0.00000 -0.00025 -0.00025 2.21853 A43 1.90231 0.00000 0.00000 -0.00003 -0.00003 1.90228 A44 1.99458 0.00000 0.00000 -0.00006 -0.00006 1.99452 A45 1.86430 0.00000 0.00000 -0.00001 -0.00001 1.86429 A46 1.54421 0.00000 0.00000 -0.00007 -0.00007 1.54413 A47 1.86487 0.00001 0.00000 0.00070 0.00070 1.86557 A48 2.21878 0.00000 0.00000 -0.00025 -0.00025 2.21853 A49 1.90231 0.00000 0.00000 -0.00003 -0.00003 1.90228 A50 1.99458 0.00000 0.00000 -0.00006 -0.00006 1.99452 A51 1.05622 0.00000 0.00000 -0.00068 -0.00068 1.05554 A52 1.82338 0.00002 0.00000 0.00062 0.00061 1.82399 A53 1.82338 0.00002 0.00000 0.00061 0.00061 1.82399 A54 1.86548 -0.00001 0.00000 -0.00004 -0.00004 1.86544 A55 1.86548 -0.00001 0.00000 -0.00004 -0.00004 1.86544 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.90007 0.00000 0.00000 0.00004 0.00004 -2.90002 D3 2.90007 0.00000 0.00000 -0.00004 -0.00004 2.90002 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.60068 0.00000 0.00000 -0.00024 -0.00024 -0.60093 D6 2.99618 0.00000 0.00000 0.00012 0.00012 2.99630 D7 1.13873 0.00000 0.00000 0.00010 0.00010 1.13883 D8 2.78370 0.00000 0.00000 -0.00020 -0.00020 2.78350 D9 0.09738 0.00000 0.00000 0.00016 0.00016 0.09754 D10 -1.76007 0.00000 0.00000 0.00015 0.00015 -1.75993 D11 0.60068 0.00000 0.00000 0.00024 0.00024 0.60093 D12 -2.99618 0.00000 0.00000 -0.00012 -0.00012 -2.99630 D13 -1.13873 0.00000 0.00000 -0.00010 -0.00010 -1.13883 D14 -2.78370 0.00000 0.00000 0.00020 0.00020 -2.78350 D15 -0.09738 0.00000 0.00000 -0.00016 -0.00016 -0.09754 D16 1.76007 0.00000 0.00000 -0.00015 -0.00015 1.75993 D17 -0.56898 0.00000 0.00000 -0.00023 -0.00023 -0.56921 D18 1.53623 0.00000 0.00000 -0.00026 -0.00026 1.53597 D19 -2.74979 0.00000 0.00000 -0.00024 -0.00024 -2.75003 D20 3.01190 0.00000 0.00000 0.00010 0.00010 3.01200 D21 -1.16608 0.00000 0.00000 0.00008 0.00008 -1.16600 D22 0.83108 0.00000 0.00000 0.00009 0.00009 0.83118 D23 1.22235 0.00000 0.00000 -0.00017 -0.00017 1.22219 D24 -2.95563 0.00000 0.00000 -0.00019 -0.00019 -2.95582 D25 -0.95846 0.00000 0.00000 -0.00018 -0.00018 -0.95864 D26 0.98643 0.00000 0.00000 0.00009 0.00009 0.98652 D27 -1.25660 0.00000 0.00000 0.00038 0.00038 -1.25622 D28 3.02041 0.00000 0.00000 0.00039 0.00039 3.02080 D29 -1.13286 0.00000 0.00000 0.00012 0.00012 -1.13274 D30 2.90730 0.00000 0.00000 0.00041 0.00041 2.90771 D31 0.90112 0.00000 0.00000 0.00042 0.00042 0.90154 D32 3.11369 0.00000 0.00000 0.00007 0.00007 3.11376 D33 0.87066 0.00000 0.00000 0.00036 0.00036 0.87103 D34 -1.13552 0.00000 0.00000 0.00037 0.00037 -1.13514 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.15994 0.00001 0.00000 -0.00005 -0.00005 -2.15999 D37 2.08923 0.00000 0.00000 -0.00005 -0.00005 2.08918 D38 -2.08924 0.00000 0.00000 0.00005 0.00005 -2.08918 D39 2.03401 0.00000 0.00000 0.00000 0.00000 2.03401 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 2.15994 -0.00001 0.00000 0.00005 0.00005 2.15999 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 -2.03401 0.00000 0.00000 0.00000 0.00000 -2.03401 D44 1.77253 -0.00001 0.00000 -0.00129 -0.00129 1.77124 D45 -0.41902 0.00000 0.00000 -0.00130 -0.00130 -0.42031 D46 -2.49093 -0.00001 0.00000 -0.00130 -0.00130 -2.49223 D47 0.56898 0.00000 0.00000 0.00023 0.00023 0.56921 D48 -3.01190 0.00000 0.00000 -0.00010 -0.00010 -3.01200 D49 -1.22235 0.00000 0.00000 0.00017 0.00017 -1.22219 D50 2.74979 0.00000 0.00000 0.00024 0.00024 2.75003 D51 -0.83108 0.00000 0.00000 -0.00009 -0.00009 -0.83118 D52 0.95846 0.00000 0.00000 0.00018 0.00018 0.95864 D53 -1.53623 0.00000 0.00000 0.00025 0.00025 -1.53597 D54 1.16608 0.00000 0.00000 -0.00008 -0.00008 1.16600 D55 2.95563 0.00000 0.00000 0.00019 0.00019 2.95582 D56 0.41902 0.00000 0.00000 0.00130 0.00130 0.42031 D57 -1.77253 0.00001 0.00000 0.00129 0.00129 -1.77124 D58 2.49093 0.00001 0.00000 0.00130 0.00130 2.49223 D59 -0.98643 0.00000 0.00000 -0.00009 -0.00009 -0.98652 D60 1.25660 0.00000 0.00000 -0.00038 -0.00038 1.25622 D61 -3.02041 0.00000 0.00000 -0.00039 -0.00039 -3.02080 D62 1.13286 0.00000 0.00000 -0.00012 -0.00012 1.13274 D63 -2.90730 0.00000 0.00000 -0.00041 -0.00041 -2.90771 D64 -0.90112 0.00000 0.00000 -0.00042 -0.00042 -0.90154 D65 -3.11369 0.00000 0.00000 -0.00007 -0.00007 -3.11376 D66 -0.87066 0.00000 0.00000 -0.00036 -0.00036 -0.87103 D67 1.13552 0.00000 0.00000 -0.00037 -0.00037 1.13514 D68 -0.45310 0.00000 0.00000 -0.00132 -0.00132 -0.45443 D69 1.26883 0.00001 0.00000 -0.00105 -0.00105 1.26778 D70 0.45310 0.00000 0.00000 0.00132 0.00132 0.45443 D71 -1.26883 -0.00001 0.00000 0.00105 0.00105 -1.26778 D72 2.59426 0.00000 0.00000 0.00026 0.00026 2.59452 D73 -2.59426 0.00000 0.00000 -0.00026 -0.00026 -2.59452 D74 -1.57676 0.00000 0.00000 0.00030 0.00030 -1.57647 D75 -0.48209 0.00000 0.00000 -0.00022 -0.00022 -0.48231 D76 0.48209 0.00000 0.00000 0.00022 0.00022 0.48231 D77 1.57676 0.00000 0.00000 -0.00030 -0.00030 1.57647 D78 -2.24032 0.00000 0.00000 -0.00061 -0.00061 -2.24093 D79 1.92790 -0.00001 0.00000 -0.00071 -0.00071 1.92719 D80 -0.15786 0.00000 0.00000 -0.00054 -0.00054 -0.15840 D81 2.24032 0.00000 0.00000 0.00061 0.00061 2.24093 D82 -1.92790 0.00001 0.00000 0.00071 0.00071 -1.92719 D83 0.15786 0.00000 0.00000 0.00054 0.00054 0.15840 D84 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D85 1.76600 -0.00001 0.00000 -0.00022 -0.00022 1.76578 D86 -2.00896 -0.00001 0.00000 -0.00080 -0.00080 -2.00976 D87 -1.76600 0.00001 0.00000 0.00022 0.00022 -1.76578 D88 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D89 2.50823 0.00000 0.00000 -0.00058 -0.00058 2.50765 D90 2.00896 0.00001 0.00000 0.00080 0.00080 2.00976 D91 -2.50823 0.00000 0.00000 0.00058 0.00058 -2.50765 D92 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D93 1.90999 0.00001 0.00000 0.00001 0.00001 1.91000 D94 -0.09860 0.00000 0.00000 -0.00033 -0.00033 -0.09893 D95 -2.69605 0.00001 0.00000 0.00024 0.00024 -2.69581 D96 -1.90999 -0.00001 0.00000 -0.00001 -0.00001 -1.91000 D97 0.09860 0.00000 0.00000 0.00033 0.00033 0.09893 D98 2.69605 -0.00001 0.00000 -0.00024 -0.00024 2.69581 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001723 0.001800 YES RMS Displacement 0.000451 0.001200 YES Predicted change in Energy=-9.832699D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4078 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3866 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3866 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0883 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5151 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0891 -DE/DX = 0.0 ! ! R8 R(3,17) 2.3158 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5582 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0989 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0955 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5151 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0955 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0989 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0891 -DE/DX = 0.0 ! ! R16 R(6,16) 2.3158 -DE/DX = 0.0 ! ! R17 R(11,19) 2.3488 -DE/DX = 0.0 ! ! R18 R(14,19) 2.3488 -DE/DX = 0.0 ! ! R19 R(15,18) 1.098 -DE/DX = 0.0 ! ! R20 R(15,19) 1.0987 -DE/DX = 0.0 ! ! R21 R(15,22) 1.4245 -DE/DX = 0.0 ! ! R22 R(15,23) 1.4245 -DE/DX = 0.0 ! ! R23 R(16,17) 1.3891 -DE/DX = 0.0 ! ! R24 R(16,20) 1.0773 -DE/DX = 0.0 ! ! R25 R(16,23) 1.3929 -DE/DX = 0.0 ! ! R26 R(17,21) 1.0773 -DE/DX = 0.0 ! ! R27 R(17,22) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.4553 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7783 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.2853 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.4553 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7783 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.2853 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.2561 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.2221 -DE/DX = 0.0 ! ! A9 A(2,3,17) 98.9763 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.5362 -DE/DX = 0.0 ! ! A11 A(4,3,17) 93.7019 -DE/DX = 0.0 ! ! A12 A(9,3,17) 99.6464 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.7314 -DE/DX = 0.0 ! ! A14 A(3,4,10) 107.6878 -DE/DX = 0.0 ! ! A15 A(3,4,14) 109.4887 -DE/DX = 0.0 ! ! A16 A(5,4,10) 109.2785 -DE/DX = 0.0 ! ! A17 A(5,4,14) 111.6662 -DE/DX = 0.0 ! ! A18 A(10,4,14) 105.6688 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.7314 -DE/DX = 0.0 ! ! A20 A(4,5,11) 111.6662 -DE/DX = 0.0 ! ! A21 A(4,5,13) 109.2785 -DE/DX = 0.0 ! ! A22 A(6,5,11) 109.4887 -DE/DX = 0.0 ! ! A23 A(6,5,13) 107.6878 -DE/DX = 0.0 ! ! A24 A(11,5,13) 105.6688 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.2561 -DE/DX = 0.0 ! ! A26 A(1,6,12) 119.2221 -DE/DX = 0.0 ! ! A27 A(1,6,16) 98.9763 -DE/DX = 0.0 ! ! A28 A(5,6,12) 115.5362 -DE/DX = 0.0 ! ! A29 A(5,6,16) 93.7019 -DE/DX = 0.0 ! ! A30 A(12,6,16) 99.6464 -DE/DX = 0.0 ! ! A31 A(5,11,19) 123.5187 -DE/DX = 0.0 ! ! A32 A(4,14,19) 123.5187 -DE/DX = 0.0 ! ! A33 A(18,15,19) 110.0534 -DE/DX = 0.0 ! ! A34 A(18,15,22) 109.786 -DE/DX = 0.0 ! ! A35 A(18,15,23) 109.786 -DE/DX = 0.0 ! ! A36 A(19,15,22) 109.893 -DE/DX = 0.0 ! ! A37 A(19,15,23) 109.893 -DE/DX = 0.0 ! ! A38 A(22,15,23) 107.3882 -DE/DX = 0.0 ! ! A39 A(6,16,17) 106.8165 -DE/DX = 0.0 ! ! A40 A(6,16,20) 88.4766 -DE/DX = 0.0 ! ! A41 A(6,16,23) 106.8493 -DE/DX = 0.0 ! ! A42 A(17,16,20) 127.1269 -DE/DX = 0.0 ! ! A43 A(17,16,23) 108.9943 -DE/DX = 0.0 ! ! A44 A(20,16,23) 114.2811 -DE/DX = 0.0 ! ! A45 A(3,17,16) 106.8165 -DE/DX = 0.0 ! ! A46 A(3,17,21) 88.4766 -DE/DX = 0.0 ! ! A47 A(3,17,22) 106.8493 -DE/DX = 0.0 ! ! A48 A(16,17,21) 127.1269 -DE/DX = 0.0 ! ! A49 A(16,17,22) 108.9943 -DE/DX = 0.0 ! ! A50 A(21,17,22) 114.2811 -DE/DX = 0.0 ! ! A51 A(11,19,14) 60.5167 -DE/DX = 0.0 ! ! A52 A(11,19,15) 104.4719 -DE/DX = 0.0 ! ! A53 A(14,19,15) 104.4719 -DE/DX = 0.0 ! ! A54 A(15,22,17) 106.8841 -DE/DX = 0.0 ! ! A55 A(15,23,16) 106.8841 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -166.1616 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 166.1616 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -34.4165 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 171.6685 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) 65.2444 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 159.4943 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) 5.5793 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) -100.8448 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 34.4165 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -171.6685 -DE/DX = 0.0 ! ! D13 D(1,2,3,17) -65.2444 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -159.4943 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -5.5793 -DE/DX = 0.0 ! ! D16 D(8,2,3,17) 100.8448 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -32.5999 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 88.0195 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -157.5515 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) 172.5691 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -66.8115 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 47.6175 -DE/DX = 0.0 ! ! D23 D(17,3,4,5) 70.0357 -DE/DX = 0.0 ! ! D24 D(17,3,4,10) -169.3449 -DE/DX = 0.0 ! ! D25 D(17,3,4,14) -54.9159 -DE/DX = 0.0 ! ! D26 D(2,3,17,16) 56.5182 -DE/DX = 0.0 ! ! D27 D(2,3,17,21) -71.9978 -DE/DX = 0.0 ! ! D28 D(2,3,17,22) 173.0567 -DE/DX = 0.0 ! ! D29 D(4,3,17,16) -64.908 -DE/DX = 0.0 ! ! D30 D(4,3,17,21) 166.576 -DE/DX = 0.0 ! ! D31 D(4,3,17,22) 51.6305 -DE/DX = 0.0 ! ! D32 D(9,3,17,16) 178.4012 -DE/DX = 0.0 ! ! D33 D(9,3,17,21) 49.8853 -DE/DX = 0.0 ! ! D34 D(9,3,17,22) -65.0602 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) -123.7555 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) 119.7043 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -119.7044 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 116.5401 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 0.0 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 123.7555 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) 0.0 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) -116.5402 -DE/DX = 0.0 ! ! D44 D(3,4,14,19) 101.5585 -DE/DX = 0.0 ! ! D45 D(5,4,14,19) -24.0079 -DE/DX = 0.0 ! ! D46 D(10,4,14,19) -142.7197 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) 32.6 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) -172.569 -DE/DX = 0.0 ! ! D49 D(4,5,6,16) -70.0357 -DE/DX = 0.0 ! ! D50 D(11,5,6,1) 157.5516 -DE/DX = 0.0 ! ! D51 D(11,5,6,12) -47.6175 -DE/DX = 0.0 ! ! D52 D(11,5,6,16) 54.9159 -DE/DX = 0.0 ! ! D53 D(13,5,6,1) -88.0194 -DE/DX = 0.0 ! ! D54 D(13,5,6,12) 66.8116 -DE/DX = 0.0 ! ! D55 D(13,5,6,16) 169.3449 -DE/DX = 0.0 ! ! D56 D(4,5,11,19) 24.008 -DE/DX = 0.0 ! ! D57 D(6,5,11,19) -101.5584 -DE/DX = 0.0 ! ! D58 D(13,5,11,19) 142.7198 -DE/DX = 0.0 ! ! D59 D(1,6,16,17) -56.5182 -DE/DX = 0.0 ! ! D60 D(1,6,16,20) 71.9978 -DE/DX = 0.0 ! ! D61 D(1,6,16,23) -173.0567 -DE/DX = 0.0 ! ! D62 D(5,6,16,17) 64.908 -DE/DX = 0.0 ! ! D63 D(5,6,16,20) -166.576 -DE/DX = 0.0 ! ! D64 D(5,6,16,23) -51.6305 -DE/DX = 0.0 ! ! D65 D(12,6,16,17) -178.4012 -DE/DX = 0.0 ! ! D66 D(12,6,16,20) -49.8853 -DE/DX = 0.0 ! ! D67 D(12,6,16,23) 65.0602 -DE/DX = 0.0 ! ! D68 D(5,11,19,14) -25.9609 -DE/DX = 0.0 ! ! D69 D(5,11,19,15) 72.6988 -DE/DX = 0.0 ! ! D70 D(4,14,19,11) 25.9609 -DE/DX = 0.0 ! ! D71 D(4,14,19,15) -72.6988 -DE/DX = 0.0 ! ! D72 D(18,15,19,11) 148.6401 -DE/DX = 0.0 ! ! D73 D(18,15,19,14) -148.6401 -DE/DX = 0.0 ! ! D74 D(22,15,19,11) -90.3419 -DE/DX = 0.0 ! ! D75 D(22,15,19,14) -27.622 -DE/DX = 0.0 ! ! D76 D(23,15,19,11) 27.622 -DE/DX = 0.0 ! ! D77 D(23,15,19,14) 90.3419 -DE/DX = 0.0 ! ! D78 D(18,15,22,17) -128.3609 -DE/DX = 0.0 ! ! D79 D(19,15,22,17) 110.4604 -DE/DX = 0.0 ! ! D80 D(23,15,22,17) -9.0447 -DE/DX = 0.0 ! ! D81 D(18,15,23,16) 128.3609 -DE/DX = 0.0 ! ! D82 D(19,15,23,16) -110.4604 -DE/DX = 0.0 ! ! D83 D(22,15,23,16) 9.0447 -DE/DX = 0.0 ! ! D84 D(6,16,17,3) 0.0 -DE/DX = 0.0 ! ! D85 D(6,16,17,21) 101.1843 -DE/DX = 0.0 ! ! D86 D(6,16,17,22) -115.1048 -DE/DX = 0.0 ! ! D87 D(20,16,17,3) -101.1843 -DE/DX = 0.0 ! ! D88 D(20,16,17,21) 0.0 -DE/DX = 0.0 ! ! D89 D(20,16,17,22) 143.7109 -DE/DX = 0.0 ! ! D90 D(23,16,17,3) 115.1048 -DE/DX = 0.0 ! ! D91 D(23,16,17,21) -143.7109 -DE/DX = 0.0 ! ! D92 D(23,16,17,22) 0.0 -DE/DX = 0.0 ! ! D93 D(6,16,23,15) 109.4343 -DE/DX = 0.0 ! ! D94 D(17,16,23,15) -5.6494 -DE/DX = 0.0 ! ! D95 D(20,16,23,15) -154.4722 -DE/DX = 0.0 ! ! D96 D(3,17,22,15) -109.4342 -DE/DX = 0.0 ! ! D97 D(16,17,22,15) 5.6494 -DE/DX = 0.0 ! ! 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waves and then make you think he's the only one who can save the ship. -- Ivern Ball Job cpu time: 0 days 0 hours 12 minutes 31.0 seconds. File lengths (MBytes): RWF= 106 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 06 16:33:10 2017.