Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4824. 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 14-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoTSDFTQ.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-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=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.87926 -4.19505 0. C 1.96375 -3.53404 0.80474 C 1.56207 -4.11898 2.14342 C 1.56174 -5.67716 2.14386 C 1.9633 -6.26306 0.80553 C 2.8791 -5.60281 0.00046 H 3.41888 -3.65484 -0.77549 H 1.8585 -2.45388 0.71384 H 2.27753 -3.75615 2.89443 H 2.27693 -6.03991 2.89517 H 1.85775 -7.34324 0.71534 H 3.41863 -6.14361 -0.77468 C 0.01093 -4.20405 -0.2442 C -1.63447 -4.89842 1.14575 C 0.01103 -5.59329 -0.24389 H 0.2633 -3.55408 -1.06539 H -1.42992 -4.89829 2.22521 H -2.71793 -4.89837 0.96773 H 0.26317 -6.24339 -1.06505 O -1.04639 -3.7506 0.541 O -1.04651 -6.04644 0.5413 H 0.58829 -6.08138 2.44254 H 0.58883 -3.71421 2.44207 Add virtual bond connecting atoms C13 and C2 Dist= 4.38D+00. Add virtual bond connecting atoms C15 and C5 Dist= 4.38D+00. Add virtual bond connecting atoms H17 and H22 Dist= 4.44D+00. Add virtual bond connecting atoms H17 and H23 Dist= 4.44D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4078 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5151 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(2,13) 2.3157 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5582 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0989 calculate D2E/DX2 analytically ! ! R9 R(3,23) 1.0955 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5151 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0989 calculate D2E/DX2 analytically ! ! R12 R(4,22) 1.0955 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3866 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0891 calculate D2E/DX2 analytically ! ! R15 R(5,15) 2.3154 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0883 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.3892 calculate D2E/DX2 analytically ! ! R18 R(13,16) 1.0773 calculate D2E/DX2 analytically ! ! R19 R(13,20) 1.3929 calculate D2E/DX2 analytically ! ! R20 R(14,17) 1.0987 calculate D2E/DX2 analytically ! ! R21 R(14,18) 1.098 calculate D2E/DX2 analytically ! ! R22 R(14,20) 1.4244 calculate D2E/DX2 analytically ! ! R23 R(14,21) 1.4244 calculate D2E/DX2 analytically ! ! R24 R(15,19) 1.0773 calculate D2E/DX2 analytically ! ! R25 R(15,21) 1.3929 calculate D2E/DX2 analytically ! ! R26 R(17,22) 2.3495 calculate D2E/DX2 analytically ! ! R27 R(17,23) 2.3504 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.4536 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.2845 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.7797 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2501 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.2208 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 98.9729 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 115.5333 calculate D2E/DX2 analytically ! ! A8 A(3,2,13) 93.7236 calculate D2E/DX2 analytically ! ! A9 A(8,2,13) 99.6516 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.7292 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 107.6833 calculate D2E/DX2 analytically ! ! A12 A(2,3,23) 109.4952 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 109.2768 calculate D2E/DX2 analytically ! ! A14 A(4,3,23) 111.6669 calculate D2E/DX2 analytically ! ! A15 A(9,3,23) 105.6697 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 112.7302 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 109.2782 calculate D2E/DX2 analytically ! ! A18 A(3,4,22) 111.6682 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 107.6844 calculate D2E/DX2 analytically ! ! A20 A(5,4,22) 109.4899 calculate D2E/DX2 analytically ! ! A21 A(10,4,22) 105.6705 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 120.2489 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 115.5311 calculate D2E/DX2 analytically ! ! A24 A(4,5,15) 93.7275 calculate D2E/DX2 analytically ! ! A25 A(6,5,11) 119.2221 calculate D2E/DX2 analytically ! ! A26 A(6,5,15) 98.974 calculate D2E/DX2 analytically ! ! A27 A(11,5,15) 99.6514 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 118.4514 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 119.7778 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 120.2871 calculate D2E/DX2 analytically ! ! A31 A(2,13,15) 106.8078 calculate D2E/DX2 analytically ! ! A32 A(2,13,16) 88.4623 calculate D2E/DX2 analytically ! ! A33 A(2,13,20) 106.8933 calculate D2E/DX2 analytically ! ! A34 A(15,13,16) 127.121 calculate D2E/DX2 analytically ! ! A35 A(15,13,20) 108.9948 calculate D2E/DX2 analytically ! ! A36 A(16,13,20) 114.2765 calculate D2E/DX2 analytically ! ! A37 A(17,14,18) 110.0603 calculate D2E/DX2 analytically ! ! A38 A(17,14,20) 109.8871 calculate D2E/DX2 analytically ! ! A39 A(17,14,21) 109.8869 calculate D2E/DX2 analytically ! ! A40 A(18,14,20) 109.7867 calculate D2E/DX2 analytically ! ! A41 A(18,14,21) 109.7881 calculate D2E/DX2 analytically ! ! A42 A(20,14,21) 107.3902 calculate D2E/DX2 analytically ! ! A43 A(5,15,13) 106.8239 calculate D2E/DX2 analytically ! ! A44 A(5,15,19) 88.4858 calculate D2E/DX2 analytically ! ! A45 A(5,15,21) 106.8913 calculate D2E/DX2 analytically ! ! A46 A(13,15,19) 127.1078 calculate D2E/DX2 analytically ! ! A47 A(13,15,21) 108.9895 calculate D2E/DX2 analytically ! ! A48 A(19,15,21) 114.2709 calculate D2E/DX2 analytically ! ! A49 A(14,17,22) 104.5223 calculate D2E/DX2 analytically ! ! A50 A(14,17,23) 104.514 calculate D2E/DX2 analytically ! ! A51 A(22,17,23) 60.4857 calculate D2E/DX2 analytically ! ! A52 A(13,20,14) 106.8812 calculate D2E/DX2 analytically ! ! A53 A(14,21,15) 106.8808 calculate D2E/DX2 analytically ! ! A54 A(4,22,17) 123.5219 calculate D2E/DX2 analytically ! ! A55 A(3,23,17) 123.485 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 34.433 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -171.6777 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,13) -65.2499 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -159.483 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -5.5937 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,13) 100.8341 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.008 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 166.1572 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -166.1481 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) 0.0011 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -32.6225 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 87.9905 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,23) -157.5785 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 172.5708 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -66.8162 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,23) 47.6149 calculate D2E/DX2 analytically ! ! D17 D(13,2,3,4) 70.0213 calculate D2E/DX2 analytically ! ! D18 D(13,2,3,9) -169.3657 calculate D2E/DX2 analytically ! ! D19 D(13,2,3,23) -54.9347 calculate D2E/DX2 analytically ! ! D20 D(1,2,13,15) 56.5119 calculate D2E/DX2 analytically ! ! D21 D(1,2,13,16) -71.9908 calculate D2E/DX2 analytically ! ! D22 D(1,2,13,20) 173.0682 calculate D2E/DX2 analytically ! ! D23 D(3,2,13,15) -64.9125 calculate D2E/DX2 analytically ! ! D24 D(3,2,13,16) 166.5848 calculate D2E/DX2 analytically ! ! D25 D(3,2,13,20) 51.6439 calculate D2E/DX2 analytically ! ! D26 D(8,2,13,15) 178.394 calculate D2E/DX2 analytically ! ! D27 D(8,2,13,16) 49.8914 calculate D2E/DX2 analytically ! ! D28 D(8,2,13,20) -65.0496 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) 0.0056 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 119.7047 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,22) -123.7521 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,5) -119.6907 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,10) 0.0085 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,22) 116.5516 calculate D2E/DX2 analytically ! ! D35 D(23,3,4,5) 123.7686 calculate D2E/DX2 analytically ! ! D36 D(23,3,4,10) -116.5322 calculate D2E/DX2 analytically ! ! D37 D(23,3,4,22) 0.011 calculate D2E/DX2 analytically ! ! D38 D(2,3,23,17) 101.486 calculate D2E/DX2 analytically ! ! D39 D(4,3,23,17) -24.083 calculate D2E/DX2 analytically ! ! D40 D(9,3,23,17) -142.7937 calculate D2E/DX2 analytically ! ! D41 D(3,4,5,6) 32.617 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,11) -172.5812 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,15) -70.0302 calculate D2E/DX2 analytically ! ! D44 D(10,4,5,6) -87.9991 calculate D2E/DX2 analytically ! ! D45 D(10,4,5,11) 66.8028 calculate D2E/DX2 analytically ! ! D46 D(10,4,5,15) 169.3537 calculate D2E/DX2 analytically ! ! D47 D(22,4,5,6) 157.5712 calculate D2E/DX2 analytically ! ! D48 D(22,4,5,11) -47.6269 calculate D2E/DX2 analytically ! ! D49 D(22,4,5,15) 54.924 calculate D2E/DX2 analytically ! ! D50 D(3,4,22,17) 24.0864 calculate D2E/DX2 analytically ! ! D51 D(5,4,22,17) -101.4808 calculate D2E/DX2 analytically ! ! D52 D(10,4,22,17) 142.7999 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) -34.4413 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,12) 159.4823 calculate D2E/DX2 analytically ! ! D55 D(11,5,6,1) 171.6753 calculate D2E/DX2 analytically ! ! D56 D(11,5,6,12) 5.5988 calculate D2E/DX2 analytically ! ! D57 D(15,5,6,1) 65.2467 calculate D2E/DX2 analytically ! ! D58 D(15,5,6,12) -100.8297 calculate D2E/DX2 analytically ! ! D59 D(4,5,15,13) 64.8902 calculate D2E/DX2 analytically ! ! D60 D(4,5,15,19) -166.6093 calculate D2E/DX2 analytically ! ! D61 D(4,5,15,21) -51.6669 calculate D2E/DX2 analytically ! ! D62 D(6,5,15,13) -56.534 calculate D2E/DX2 analytically ! ! D63 D(6,5,15,19) 71.9665 calculate D2E/DX2 analytically ! ! D64 D(6,5,15,21) -173.091 calculate D2E/DX2 analytically ! ! D65 D(11,5,15,13) -178.4178 calculate D2E/DX2 analytically ! ! D66 D(11,5,15,19) -49.9173 calculate D2E/DX2 analytically ! ! D67 D(11,5,15,21) 65.0252 calculate D2E/DX2 analytically ! ! D68 D(2,13,15,5) 0.012 calculate D2E/DX2 analytically ! ! D69 D(2,13,15,19) -101.182 calculate D2E/DX2 analytically ! ! D70 D(2,13,15,21) 115.1672 calculate D2E/DX2 analytically ! ! D71 D(16,13,15,5) 101.1673 calculate D2E/DX2 analytically ! ! D72 D(16,13,15,19) -0.0267 calculate D2E/DX2 analytically ! ! D73 D(16,13,15,21) -143.6775 calculate D2E/DX2 analytically ! ! D74 D(20,13,15,5) -115.1399 calculate D2E/DX2 analytically ! ! D75 D(20,13,15,19) 143.6661 calculate D2E/DX2 analytically ! ! D76 D(20,13,15,21) 0.0153 calculate D2E/DX2 analytically ! ! D77 D(2,13,20,14) -109.431 calculate D2E/DX2 analytically ! ! D78 D(15,13,20,14) 5.6656 calculate D2E/DX2 analytically ! ! D79 D(16,13,20,14) 154.4722 calculate D2E/DX2 analytically ! ! D80 D(18,14,17,22) 148.6592 calculate D2E/DX2 analytically ! ! D81 D(18,14,17,23) -148.6388 calculate D2E/DX2 analytically ! ! D82 D(20,14,17,22) -90.3211 calculate D2E/DX2 analytically ! ! D83 D(20,14,17,23) -27.6191 calculate D2E/DX2 analytically ! ! D84 D(21,14,17,22) 27.638 calculate D2E/DX2 analytically ! ! D85 D(21,14,17,23) 90.34 calculate D2E/DX2 analytically ! ! D86 D(17,14,20,13) 110.4094 calculate D2E/DX2 analytically ! ! D87 D(18,14,20,13) -128.4065 calculate D2E/DX2 analytically ! ! D88 D(21,14,20,13) -9.0862 calculate D2E/DX2 analytically ! ! D89 D(17,14,21,15) -110.4005 calculate D2E/DX2 analytically ! ! D90 D(18,14,21,15) 128.4148 calculate D2E/DX2 analytically ! ! D91 D(20,14,21,15) 9.0953 calculate D2E/DX2 analytically ! ! D92 D(5,15,21,14) 109.4217 calculate D2E/DX2 analytically ! ! D93 D(13,15,21,14) -5.6899 calculate D2E/DX2 analytically ! ! D94 D(19,15,21,14) -154.4573 calculate D2E/DX2 analytically ! ! D95 D(14,17,22,4) 72.6345 calculate D2E/DX2 analytically ! ! D96 D(23,17,22,4) -26.0419 calculate D2E/DX2 analytically ! ! D97 D(14,17,23,3) -72.6521 calculate D2E/DX2 analytically ! ! D98 D(22,17,23,3) 26.0383 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 2.879257 -4.195046 0.000000 2 6 0 1.963748 -3.534035 0.804738 3 6 0 1.562067 -4.118983 2.143420 4 6 0 1.561738 -5.677163 2.143855 5 6 0 1.963305 -6.263059 0.805529 6 6 0 2.879103 -5.602812 0.000459 7 1 0 3.418876 -3.654836 -0.775488 8 1 0 1.858496 -2.453880 0.713841 9 1 0 2.277530 -3.756145 2.894432 10 1 0 2.276929 -6.039908 2.895167 11 1 0 1.857752 -7.343243 0.715340 12 1 0 3.418628 -6.143614 -0.774680 13 6 0 0.010928 -4.204046 -0.244199 14 6 0 -1.634469 -4.898417 1.145746 15 6 0 0.011033 -5.593285 -0.243887 16 1 0 0.263299 -3.554084 -1.065386 17 1 0 -1.429916 -4.898293 2.225209 18 1 0 -2.717932 -4.898370 0.967734 19 1 0 0.263167 -6.243388 -1.065053 20 8 0 -1.046392 -3.750595 0.541003 21 8 0 -1.046513 -6.046442 0.541299 22 1 0 0.588286 -6.081383 2.442537 23 1 0 0.588831 -3.714207 2.442066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386613 0.000000 3 C 2.516947 1.515118 0.000000 4 C 2.920384 2.558876 1.558180 0.000000 5 C 2.400942 2.729024 2.558907 1.515139 0.000000 6 C 1.407766 2.400954 2.920379 2.516967 1.386633 7 H 1.088300 2.151535 3.490444 4.007659 3.379516 8 H 2.140837 1.089071 2.214528 3.538723 3.811724 9 H 2.988720 2.124762 1.098889 2.183125 3.278242 10 H 3.485442 3.278319 2.183141 1.098887 2.124793 11 H 3.386197 3.811731 3.538742 2.214521 1.089070 12 H 2.165171 3.379518 4.007650 3.490482 2.151579 13 C 2.878719 2.315748 2.848507 3.205914 3.025432 14 C 4.709691 3.863287 3.438126 3.437791 3.862897 15 C 3.200197 3.025429 3.206011 2.848339 2.315435 16 H 2.896397 2.527705 3.507470 4.061113 3.705252 17 H 4.900519 3.923760 3.092891 3.092451 3.923267 18 H 5.723609 4.879150 4.506448 4.506146 4.878798 19 H 3.489122 3.705224 4.061347 3.507704 2.527832 20 O 3.987598 3.029422 3.083425 3.617062 3.929469 21 O 4.374053 3.929791 3.617538 3.083428 3.029149 22 H 3.843540 3.326148 2.211048 1.095543 2.145572 23 H 3.382446 2.145624 1.095546 2.211035 3.326271 6 7 8 9 10 6 C 0.000000 7 H 2.165193 0.000000 8 H 3.386196 2.468842 0.000000 9 H 3.485276 3.844639 2.574191 0.000000 10 H 2.988813 4.523972 4.218159 2.283763 0.000000 11 H 2.140867 4.273643 4.889363 4.218048 2.574109 12 H 1.088299 2.488778 4.273622 4.523770 3.844738 13 C 3.200442 3.492565 2.719270 3.897320 4.284947 14 C 4.709585 5.547425 4.285220 4.434684 4.434243 15 C 2.878476 3.956460 3.766461 4.284990 3.897104 16 H 3.489376 3.170467 2.630732 4.447259 5.091169 17 H 4.900358 5.836193 4.367269 3.936689 3.936093 18 H 5.723518 6.499662 5.194582 5.474622 5.474189 19 H 2.896338 4.091815 4.479945 5.091322 4.447469 20 O 4.374061 4.656279 3.185862 4.072728 4.671992 21 O 3.987452 5.233871 4.623348 4.672468 4.072592 22 H 3.382398 4.925044 4.214333 2.909379 1.748745 23 H 3.843647 4.285479 2.487415 1.748742 2.909271 11 12 13 14 15 11 H 0.000000 12 H 2.468928 0.000000 13 C 3.766435 3.956735 0.000000 14 C 4.284627 5.547282 2.263058 0.000000 15 C 2.718978 3.492321 1.389239 2.263095 0.000000 16 H 4.480066 4.092221 1.077260 3.209028 2.212880 17 H 4.366491 5.835969 2.942106 1.098673 2.942071 18 H 5.194034 6.499539 3.065541 1.097989 3.065645 19 H 2.631004 3.170364 2.212768 3.208988 1.077274 20 O 4.622939 5.233924 1.392870 1.424445 2.264886 21 O 3.185395 4.656042 2.264865 1.424433 1.392936 22 H 2.487377 4.285463 3.328106 2.832263 2.790759 23 H 4.214457 4.925162 2.791045 2.832995 3.328532 16 17 18 19 20 16 H 0.000000 17 H 3.937244 0.000000 18 H 3.850769 1.800063 0.000000 19 H 2.689304 3.937212 3.850746 0.000000 20 O 2.081920 2.073849 2.072084 3.241663 0.000000 21 O 3.241742 2.073836 2.072090 2.081926 2.295847 22 H 4.335710 2.349484 3.808627 3.526349 3.423533 23 H 3.526164 2.350410 3.809275 4.336208 2.507851 21 22 23 21 O 0.000000 22 H 2.507687 0.000000 23 H 3.424410 2.367176 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 -2.109733 -0.703475 -0.726928 2 6 0 -1.194224 -1.364486 0.077810 3 6 0 -0.792543 -0.779538 1.416492 4 6 0 -0.792214 0.778642 1.416927 5 6 0 -1.193781 1.364538 0.078601 6 6 0 -2.109579 0.704291 -0.726469 7 1 0 -2.649352 -1.243684 -1.502416 8 1 0 -1.088973 -2.444641 -0.013087 9 1 0 -1.508006 -1.142376 2.167504 10 1 0 -1.507405 1.141387 2.168239 11 1 0 -1.088228 2.444722 -0.011588 12 1 0 -2.649104 1.245094 -1.501608 13 6 0 0.758596 -0.694475 -0.971127 14 6 0 2.403993 -0.000105 0.418818 15 6 0 0.758491 0.694764 -0.970815 16 1 0 0.506225 -1.344437 -1.792314 17 1 0 2.199440 -0.000228 1.498281 18 1 0 3.487456 -0.000152 0.240806 19 1 0 0.506357 1.344867 -1.791981 20 8 0 1.815916 -1.147926 -0.185925 21 8 0 1.816037 1.147921 -0.185629 22 1 0 0.181238 1.182862 1.715609 23 1 0 0.180693 -1.184314 1.715138 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100333 1.0127218 0.9486728 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.986817904638 -1.329374289540 -1.373694953553 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 -3.986817904638 -1.329374289540 -1.373694953553 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 -3.986817904638 -1.329374289540 -1.373694953553 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.986817904638 -1.329374289540 -1.373694953553 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.256756880880 -2.578504408299 0.147039475173 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 -2.256756880880 -2.578504408299 0.147039475173 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 -2.256756880880 -2.578504408299 0.147039475173 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.256756880880 -2.578504408299 0.147039475173 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.497689569400 -1.473113043364 2.676781834196 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 -1.497689569400 -1.473113043364 2.676781834196 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 -1.497689569400 -1.473113043364 2.676781834196 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.497689569400 -1.473113043364 2.676781834196 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.497067240305 1.471420422247 2.677603865064 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 -1.497067240305 1.471420422247 2.677603865064 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 -1.497067240305 1.471420422247 2.677603865064 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.497067240305 1.471420422247 2.677603865064 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -2.255918665243 2.578603561599 0.148534248544 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 -2.255918665243 2.578603561599 0.148534248544 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 -2.255918665243 2.578603561599 0.148534248544 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -2.255918665243 2.578603561599 0.148534248544 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -3.986526336423 1.330917909587 -1.372827569259 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 -3.986526336423 1.330917909587 -1.372827569259 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 -3.986526336423 1.330917909587 -1.372827569259 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -3.986526336423 1.330917909587 -1.372827569259 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -5.006550241944 -2.350223032813 -2.839154892893 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 -5.006550241944 -2.350223032813 -2.839154892893 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -2.057859848246 -4.619701580517 -0.024730961128 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 -2.057859848246 -4.619701580517 -0.024730961128 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -2.849718839471 -2.158777214246 4.095988836707 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 -2.849718839471 -2.158777214246 4.095988836707 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -2.848582221188 2.156909407937 4.097377785415 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 -2.848582221188 2.156909407937 4.097377785415 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -2.056451980422 4.619855453457 -0.021898261655 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 -2.056451980422 4.619855453457 -0.021898261655 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -5.006080616832 2.352885792641 -2.837627994177 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 -5.006080616832 2.352885792641 -2.837627994177 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 1.433538367895 -1.312367875767 -1.835164185478 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 C13 Shell 38 SP 3 bf 104 - 107 1.433538367895 -1.312367875767 -1.835164185478 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 C13 Shell 39 SP 1 bf 108 - 111 1.433538367895 -1.312367875767 -1.835164185478 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 1.433538367895 -1.312367875767 -1.835164185478 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 4.542888349243 -0.000197494446 0.791451204296 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 C14 Shell 42 SP 3 bf 119 - 122 4.542888349243 -0.000197494446 0.791451204296 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 C14 Shell 43 SP 1 bf 123 - 126 4.542888349243 -0.000197494446 0.791451204296 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 4.542888349243 -0.000197494446 0.791451204296 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 45 S 6 bf 133 - 133 1.433340489798 1.312913367397 -1.834574590925 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 46 SP 3 bf 134 - 137 1.433340489798 1.312913367397 -1.834574590925 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 47 SP 1 bf 138 - 141 1.433340489798 1.312913367397 -1.834574590925 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 48 D 1 bf 142 - 147 1.433340489798 1.312913367397 -1.834574590925 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 49 S 3 bf 148 - 148 0.956626039898 -2.540617953881 -3.386982719364 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 50 S 1 bf 149 - 149 0.956626039898 -2.540617953881 -3.386982719364 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 51 S 3 bf 150 - 150 4.156339199534 -0.000431740513 2.831340644879 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 52 S 1 bf 151 - 151 4.156339199534 -0.000431740513 2.831340644879 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 6.590336694339 -0.000286735173 0.455057275928 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 6.590336694339 -0.000286735173 0.455057275928 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 0.956876535178 2.541430094141 -3.386353440562 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 0.956876535178 2.541430094141 -3.386353440562 0.1612777588D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.431583425433 -2.169266493828 -0.351347446484 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 O20 Shell 58 SP 3 bf 157 - 160 3.431583425433 -2.169266493828 -0.351347446484 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 O20 Shell 59 SP 1 bf 161 - 164 3.431583425433 -2.169266493828 -0.351347446484 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.431583425433 -2.169266493828 -0.351347446484 0.8000000000D+00 0.1000000000D+01 Atom O21 Shell 61 S 6 bf 171 - 171 3.431812979896 2.169255579132 -0.350788087549 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 O21 Shell 62 SP 3 bf 172 - 175 3.431812979896 2.169255579132 -0.350788087549 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 O21 Shell 63 SP 1 bf 176 - 179 3.431812979896 2.169255579132 -0.350788087549 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O21 Shell 64 D 1 bf 180 - 185 3.431812979896 2.169255579132 -0.350788087549 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 0.342490601241 2.235285139094 3.242031045887 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 0.342490601241 2.235285139094 3.242031045887 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 0.341459775011 -2.238029209033 3.241140984878 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 0.341459775011 -2.238029209033 3.241140984878 0.1612777588D+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 650.5296786414 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 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488668983 A.U. after 15 cycles NFock= 15 Conv=0.61D-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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.27D-01 1.28D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.81D-02 5.03D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D-04 1.76D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.40D-07 5.22D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.89D-10 1.95D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.48D-13 6.84D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.28D-16 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 388 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29229 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18642 -10.18037 -10.18020 -10.16937 Alpha occ. eigenvalues -- -10.16887 -1.10717 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53238 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44356 -0.44103 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38964 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31943 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01018 0.08378 0.11233 0.11913 Alpha virt. eigenvalues -- 0.12246 0.12315 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16395 0.17144 0.17764 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22889 0.23611 0.24271 0.24911 Alpha virt. eigenvalues -- 0.30439 0.31361 0.32661 0.37012 0.43214 Alpha virt. eigenvalues -- 0.47398 0.47795 0.49141 0.50830 0.52316 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60743 0.61334 0.61822 0.63630 0.66308 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77537 0.79574 0.79876 0.81072 0.82846 Alpha virt. eigenvalues -- 0.84210 0.85443 0.86451 0.88060 0.88444 Alpha virt. eigenvalues -- 0.88519 0.88708 0.89806 0.91387 0.93716 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00794 1.01437 1.02294 Alpha virt. eigenvalues -- 1.02724 1.09207 1.09919 1.11412 1.14917 Alpha virt. eigenvalues -- 1.15188 1.18945 1.20406 1.25127 1.26437 Alpha virt. eigenvalues -- 1.36724 1.37050 1.39831 1.42697 1.43216 Alpha virt. eigenvalues -- 1.43856 1.47573 1.49204 1.52644 1.58533 Alpha virt. eigenvalues -- 1.63999 1.66108 1.72045 1.72344 1.75842 Alpha virt. eigenvalues -- 1.77089 1.79420 1.85998 1.87778 1.88533 Alpha virt. eigenvalues -- 1.90844 1.93560 1.95825 1.97653 1.97837 Alpha virt. eigenvalues -- 1.98099 2.00051 2.01935 2.04163 2.08887 Alpha virt. eigenvalues -- 2.12023 2.14083 2.16013 2.23016 2.25487 Alpha virt. eigenvalues -- 2.26202 2.27994 2.29192 2.30960 2.31854 Alpha virt. eigenvalues -- 2.37114 2.40147 2.43432 2.44807 2.45143 Alpha virt. eigenvalues -- 2.48406 2.52221 2.54537 2.59888 2.62738 Alpha virt. eigenvalues -- 2.64515 2.67568 2.69295 2.69441 2.73615 Alpha virt. eigenvalues -- 2.76588 2.80389 2.86683 2.87996 2.94454 Alpha virt. eigenvalues -- 3.10573 3.13111 4.00618 4.10573 4.12765 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36206 4.37017 4.44859 Alpha virt. eigenvalues -- 4.48935 4.64964 4.87448 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29229 -10.23860 -10.23802 1 1 C 1S 0.00002 0.00000 -0.00002 -0.00009 0.00004 2 2S 0.00011 -0.00001 -0.00007 -0.00010 0.00006 3 2PX 0.00001 0.00000 -0.00002 -0.00007 0.00005 4 2PY 0.00000 0.00001 -0.00005 -0.00001 0.00000 5 2PZ -0.00002 -0.00001 0.00001 0.00003 0.00001 6 3S -0.00114 0.00027 0.00019 0.00040 0.00110 7 3PX -0.00045 0.00013 0.00024 -0.00002 0.00054 8 3PY -0.00012 0.00024 0.00025 -0.00018 0.00035 9 3PZ -0.00025 0.00012 0.00019 -0.00007 0.00056 10 4XX 0.00001 0.00000 -0.00001 -0.00007 0.00003 11 4YY 0.00002 0.00000 -0.00003 -0.00006 0.00005 12 4ZZ 0.00004 0.00000 -0.00003 -0.00007 0.00004 13 4XY 0.00000 0.00001 0.00001 -0.00002 0.00001 14 4XZ -0.00002 0.00000 0.00002 0.00000 -0.00001 15 4YZ 0.00001 0.00000 0.00000 -0.00006 0.00006 16 2 C 1S -0.00002 0.00000 0.00004 -0.00011 0.00022 17 2S -0.00015 0.00002 0.00012 -0.00041 0.00085 18 2PX 0.00001 0.00002 0.00003 -0.00010 0.00008 19 2PY 0.00000 0.00000 0.00006 -0.00008 0.00015 20 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 21 3S 0.00111 -0.00029 -0.00079 0.00151 -0.00368 22 3PX -0.00007 -0.00011 -0.00019 0.00091 -0.00075 23 3PY 0.00045 -0.00018 -0.00067 0.00038 -0.00137 24 3PZ -0.00014 -0.00019 -0.00037 0.00000 0.00002 25 4XX 0.00003 0.00001 0.00004 -0.00005 0.00013 26 4YY -0.00002 0.00000 0.00004 -0.00020 0.00028 27 4ZZ -0.00001 0.00001 0.00003 -0.00013 0.00020 28 4XY -0.00001 -0.00001 -0.00002 0.00007 -0.00010 29 4XZ 0.00001 -0.00001 -0.00003 -0.00009 0.00012 30 4YZ 0.00000 -0.00001 -0.00002 -0.00003 0.00005 31 3 C 1S 0.00000 -0.00001 -0.00002 -0.00010 0.00014 32 2S -0.00001 -0.00006 -0.00005 -0.00012 0.00029 33 2PX 0.00002 -0.00002 -0.00006 -0.00013 0.00015 34 2PY 0.00000 -0.00001 -0.00004 -0.00004 -0.00001 35 2PZ -0.00003 0.00000 0.00000 0.00021 -0.00027 36 3S -0.00008 0.00049 0.00051 -0.00023 -0.00029 37 3PX 0.00010 0.00006 0.00002 0.00055 -0.00141 38 3PY -0.00019 0.00005 -0.00001 0.00019 -0.00084 39 3PZ 0.00041 -0.00022 -0.00041 -0.00027 0.00056 40 4XX 0.00002 -0.00002 -0.00003 -0.00006 0.00011 41 4YY -0.00001 -0.00001 -0.00002 -0.00010 0.00010 42 4ZZ -0.00002 -0.00002 0.00002 -0.00011 0.00016 43 4XY 0.00000 0.00000 -0.00002 -0.00001 -0.00005 44 4XZ -0.00003 0.00001 0.00003 0.00001 -0.00003 45 4YZ 0.00000 -0.00001 0.00001 0.00004 0.00003 46 4 C 1S -0.00001 0.00000 -0.00002 -0.00010 -0.00014 47 2S -0.00005 -0.00002 -0.00005 -0.00012 -0.00029 48 2PX -0.00002 0.00002 -0.00006 -0.00013 -0.00015 49 2PY 0.00001 0.00000 0.00004 0.00004 -0.00001 50 2PZ 0.00001 -0.00003 0.00000 0.00020 0.00028 51 3S 0.00049 0.00003 0.00051 -0.00023 0.00028 52 3PX 0.00004 0.00012 0.00002 0.00053 0.00141 53 3PY -0.00009 0.00018 0.00001 -0.00018 -0.00084 54 3PZ -0.00030 0.00035 -0.00042 -0.00026 -0.00057 55 4XX -0.00002 0.00001 -0.00003 -0.00006 -0.00011 56 4YY -0.00001 -0.00001 -0.00002 -0.00010 -0.00010 57 4ZZ -0.00001 -0.00002 0.00002 -0.00011 -0.00017 58 4XY 0.00000 0.00000 0.00002 0.00001 -0.00005 59 4XZ 0.00001 -0.00003 0.00003 0.00001 0.00003 60 4YZ 0.00001 0.00000 -0.00001 -0.00004 0.00003 61 5 C 1S 0.00001 -0.00002 0.00004 -0.00010 -0.00023 62 2S 0.00005 -0.00014 0.00012 -0.00040 -0.00085 63 2PX 0.00001 0.00002 0.00003 -0.00010 -0.00008 64 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 65 2PZ 0.00001 0.00001 0.00003 -0.00003 -0.00010 66 3S -0.00052 0.00102 -0.00080 0.00146 0.00370 67 3PX -0.00009 -0.00009 -0.00019 0.00090 0.00076 68 3PY 0.00027 -0.00040 0.00067 -0.00036 -0.00137 69 3PZ -0.00016 -0.00017 -0.00037 0.00000 -0.00002 70 4XX 0.00000 0.00003 0.00004 -0.00005 -0.00013 71 4YY 0.00000 -0.00002 0.00004 -0.00020 -0.00028 72 4ZZ 0.00001 -0.00001 0.00003 -0.00012 -0.00020 73 4XY 0.00000 0.00002 0.00002 -0.00007 -0.00010 74 4XZ -0.00001 0.00001 -0.00003 -0.00009 -0.00012 75 4YZ 0.00001 0.00000 0.00002 0.00003 0.00005 76 6 C 1S -0.00001 0.00002 -0.00002 -0.00008 -0.00004 77 2S -0.00004 0.00011 -0.00007 -0.00010 -0.00006 78 2PX 0.00000 0.00001 -0.00002 -0.00007 -0.00005 79 2PY -0.00001 -0.00001 0.00005 0.00001 0.00000 80 2PZ 0.00000 -0.00002 0.00001 0.00003 -0.00001 81 3S 0.00052 -0.00105 0.00019 0.00041 -0.00110 82 3PX 0.00022 -0.00041 0.00024 -0.00002 -0.00054 83 3PY -0.00026 0.00007 -0.00025 0.00017 0.00035 84 3PZ 0.00018 -0.00022 0.00019 -0.00006 -0.00056 85 4XX 0.00000 0.00001 -0.00001 -0.00006 -0.00003 86 4YY 0.00000 0.00002 -0.00003 -0.00006 -0.00005 87 4ZZ -0.00001 0.00004 -0.00003 -0.00007 -0.00004 88 4XY -0.00001 0.00000 -0.00001 0.00002 0.00001 89 4XZ 0.00000 -0.00002 0.00002 0.00000 0.00001 90 4YZ 0.00000 -0.00001 0.00000 0.00006 0.00006 91 7 H 1S 0.00001 0.00002 0.00003 0.00001 0.00002 92 2S -0.00007 0.00007 0.00012 -0.00020 0.00028 93 8 H 1S -0.00001 0.00000 -0.00002 -0.00006 0.00005 94 2S 0.00009 -0.00004 -0.00025 -0.00007 -0.00001 95 9 H 1S -0.00003 0.00000 0.00001 0.00005 -0.00013 96 2S -0.00011 0.00005 0.00012 0.00049 -0.00082 97 10 H 1S 0.00001 -0.00003 0.00001 0.00005 0.00013 98 2S 0.00007 -0.00010 0.00012 0.00048 0.00083 99 11 H 1S 0.00000 -0.00001 -0.00002 -0.00006 -0.00005 100 2S -0.00006 0.00008 -0.00025 -0.00007 0.00000 101 12 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00001 102 2S 0.00009 -0.00005 0.00012 -0.00020 -0.00028 103 13 C 1S 0.00001 -0.00001 -0.00012 0.70654 -0.69784 104 2S 0.00030 0.00009 -0.00038 0.03483 -0.03538 105 2PX 0.00026 -0.00001 0.00006 0.00041 -0.00036 106 2PY -0.00015 -0.00004 -0.00014 -0.00024 -0.00010 107 2PZ 0.00021 -0.00001 0.00002 0.00061 -0.00066 108 3S -0.00226 0.00003 0.00089 -0.00728 0.01894 109 3PX -0.00107 0.00028 0.00066 0.00005 0.00024 110 3PY 0.00063 0.00013 0.00057 0.00044 0.00480 111 3PZ -0.00091 0.00033 0.00080 -0.00082 0.00264 112 4XX 0.00012 -0.00002 0.00007 -0.00643 0.00607 113 4YY 0.00011 -0.00010 -0.00003 -0.00649 0.00585 114 4ZZ 0.00006 -0.00003 -0.00003 -0.00639 0.00600 115 4XY -0.00007 -0.00003 0.00004 -0.00009 -0.00002 116 4XZ 0.00007 -0.00001 0.00018 0.00019 -0.00019 117 4YZ -0.00007 -0.00003 0.00000 0.00007 -0.00001 118 14 C 1S 0.00001 0.00002 0.99303 0.00001 0.00000 119 2S 0.00022 0.00027 0.04864 -0.00058 0.00000 120 2PX -0.00010 -0.00012 -0.00077 -0.00008 0.00000 121 2PY -0.00033 0.00026 0.00000 0.00000 -0.00008 122 2PZ -0.00013 -0.00016 -0.00067 -0.00010 0.00000 123 3S -0.00179 -0.00223 -0.01350 0.00274 0.00002 124 3PX 0.00027 0.00033 0.00060 -0.00136 -0.00001 125 3PY 0.00089 -0.00071 0.00000 0.00000 -0.00025 126 3PZ 0.00036 0.00045 -0.00001 -0.00099 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0.00019 147 4YZ 0.00002 0.00007 0.00000 -0.00007 -0.00001 148 16 H 1S 0.00010 0.00006 0.00006 -0.00026 0.00012 149 2S 0.00002 0.00012 0.00039 0.00140 -0.00069 150 17 H 1S 0.00007 0.00009 -0.00007 -0.00013 0.00000 151 2S 0.00010 0.00013 0.00276 -0.00005 0.00000 152 18 H 1S 0.00011 0.00014 -0.00018 -0.00007 0.00000 153 2S 0.00008 0.00010 0.00240 0.00015 0.00000 154 19 H 1S 0.00004 0.00011 0.00006 -0.00026 -0.00012 155 2S 0.00011 0.00005 0.00039 0.00139 0.00071 156 20 O 1S 0.98667 0.10926 -0.00007 -0.00003 0.00014 157 2S 0.02557 0.00290 0.00001 0.00009 0.00035 158 2PX -0.00026 -0.00003 -0.00009 0.00008 -0.00006 159 2PY 0.00088 0.00008 0.00000 0.00004 0.00003 160 2PZ -0.00010 0.00001 -0.00006 0.00006 -0.00002 161 3S 0.01314 0.00126 0.00114 0.00002 -0.00351 162 3PX -0.00036 0.00007 0.00053 -0.00028 0.00045 163 3PY 0.00037 0.00014 -0.00039 -0.00072 -0.00032 164 3PZ -0.00015 -0.00001 0.00039 -0.00014 -0.00008 165 4XX -0.00817 -0.00088 -0.00010 -0.00016 0.00038 166 4YY -0.00825 -0.00095 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1.99219 104 2S 0.70394 105 2PX 0.59315 106 2PY 0.75709 107 2PZ 0.65431 108 3S 0.49495 109 3PX 0.25384 110 3PY 0.17398 111 3PZ 0.26765 112 4XX -0.00743 113 4YY 0.00527 114 4ZZ -0.00003 115 4XY 0.01112 116 4XZ 0.01091 117 4YZ 0.01425 118 14 C 1S 1.99193 119 2S 0.70992 120 2PX 0.73006 121 2PY 0.53059 122 2PZ 0.72488 123 3S 0.45534 124 3PX 0.24770 125 3PY 0.09850 126 3PZ 0.23696 127 4XX 0.01406 128 4YY 0.00335 129 4ZZ 0.01373 130 4XY 0.01768 131 4XZ 0.00681 132 4YZ 0.01937 133 15 C 1S 1.99219 134 2S 0.70394 135 2PX 0.59315 136 2PY 0.75709 137 2PZ 0.65429 138 3S 0.49503 139 3PX 0.25382 140 3PY 0.17401 141 3PZ 0.26765 142 4XX -0.00742 143 4YY 0.00527 144 4ZZ -0.00003 145 4XY 0.01112 146 4XZ 0.01091 147 4YZ 0.01425 148 16 H 1S 0.52970 149 2S 0.30212 150 17 H 1S 0.54161 151 2S 0.31785 152 18 H 1S 0.54013 153 2S 0.30932 154 19 H 1S 0.52971 155 2S 0.30214 156 20 O 1S 1.99234 157 2S 0.89932 158 2PX 0.93699 159 2PY 0.96359 160 2PZ 1.01230 161 3S 1.00624 162 3PX 0.52124 163 3PY 0.55962 164 3PZ 0.56873 165 4XX 0.00128 166 4YY -0.00122 167 4ZZ -0.00484 168 4XY 0.00765 169 4XZ 0.00371 170 4YZ 0.00696 171 21 O 1S 1.99234 172 2S 0.89932 173 2PX 0.93696 174 2PY 0.96354 175 2PZ 1.01237 176 3S 1.00626 177 3PX 0.52123 178 3PY 0.55959 179 3PZ 0.56881 180 4XX 0.00128 181 4YY -0.00122 182 4ZZ -0.00484 183 4XY 0.00765 184 4XZ 0.00371 185 4YZ 0.00696 186 22 H 1S 0.53200 187 2S 0.32147 188 23 H 1S 0.53199 189 2S 0.32148 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906235 0.553419 -0.023524 -0.031232 -0.043945 0.509927 2 C 0.553419 4.999287 0.374480 -0.033025 -0.022706 -0.043959 3 C -0.023524 0.374480 5.060567 0.333671 -0.033027 -0.031224 4 C -0.031232 -0.033025 0.333671 5.060607 0.374470 -0.023516 5 C -0.043945 -0.022706 -0.033027 0.374470 4.999279 0.553377 6 C 0.509927 -0.043959 -0.031224 -0.023516 0.553377 4.906293 7 H 0.367130 -0.052123 0.005697 -0.000156 0.006076 -0.051749 8 H -0.042417 0.361912 -0.051199 0.005215 0.000137 0.007379 9 H -0.005865 -0.039443 0.375825 -0.034065 0.002384 0.001688 10 H 0.001688 0.002385 -0.034062 0.375818 -0.039431 -0.005864 11 H 0.007380 0.000137 0.005215 -0.051198 0.361912 -0.042415 12 H -0.051750 0.006076 -0.000156 0.005697 -0.052123 0.367131 13 C -0.016868 0.109652 -0.004121 -0.014421 -0.006331 -0.022831 14 C -0.000126 0.000260 -0.000450 -0.000451 0.000260 -0.000127 15 C -0.022838 -0.006321 -0.014420 -0.004123 0.109697 -0.016908 16 H -0.004215 -0.018621 0.000460 0.000286 0.001041 0.002105 17 H -0.000062 0.000715 0.000520 0.000522 0.000715 -0.000062 18 H 0.000006 -0.000074 0.000066 0.000066 -0.000074 0.000006 19 H 0.002106 0.001041 0.000286 0.000462 -0.018635 -0.004215 20 O 0.000580 -0.010794 -0.004487 0.000321 -0.000389 0.000474 21 O 0.000474 -0.000388 0.000320 -0.004494 -0.010797 0.000581 22 H 0.001073 0.001388 -0.027676 0.352744 -0.033822 0.003494 23 H 0.003493 -0.033808 0.352753 -0.027673 0.001389 0.001073 7 8 9 10 11 12 1 C 0.367130 -0.042417 -0.005865 0.001688 0.007380 -0.051750 2 C -0.052123 0.361912 -0.039443 0.002385 0.000137 0.006076 3 C 0.005697 -0.051199 0.375825 -0.034062 0.005215 -0.000156 4 C -0.000156 0.005215 -0.034065 0.375818 -0.051198 0.005697 5 C 0.006076 0.000137 0.002384 -0.039431 0.361912 -0.052123 6 C -0.051749 0.007379 0.001688 -0.005864 -0.042415 0.367131 7 H 0.624210 -0.007995 -0.000050 -0.000001 -0.000145 -0.007408 8 H -0.007995 0.613642 -0.000655 -0.000112 -0.000004 -0.000145 9 H -0.000050 -0.000655 0.602097 -0.012447 -0.000112 -0.000001 10 H -0.000001 -0.000112 -0.012447 0.602091 -0.000657 -0.000050 11 H -0.000145 -0.000004 -0.000112 -0.000657 0.613628 -0.007993 12 H -0.007408 -0.000145 -0.000001 -0.000050 -0.007993 0.624211 13 C 0.000631 -0.008903 0.002064 0.000342 0.001100 -0.000074 14 C 0.000000 -0.000038 -0.000014 -0.000014 -0.000038 0.000000 15 C -0.000074 0.001099 0.000341 0.002065 -0.008908 0.000631 16 H 0.000297 -0.000379 -0.000059 0.000003 -0.000034 0.000020 17 H 0.000000 0.000009 0.000088 0.000089 0.000009 0.000000 18 H 0.000000 0.000000 -0.000002 -0.000002 0.000000 0.000000 19 H 0.000020 -0.000034 0.000003 -0.000059 -0.000380 0.000298 20 O -0.000014 0.000523 0.000029 -0.000028 -0.000011 0.000001 21 O 0.000001 -0.000011 -0.000028 0.000029 0.000524 -0.000014 22 H 0.000017 -0.000156 0.004405 -0.042566 -0.000666 -0.000199 23 H -0.000199 -0.000667 -0.042568 0.004404 -0.000156 0.000017 13 14 15 16 17 18 1 C -0.016868 -0.000126 -0.022838 -0.004215 -0.000062 0.000006 2 C 0.109652 0.000260 -0.006321 -0.018621 0.000715 -0.000074 3 C -0.004121 -0.000450 -0.014420 0.000460 0.000520 0.000066 4 C -0.014421 -0.000451 -0.004123 0.000286 0.000522 0.000066 5 C -0.006331 0.000260 0.109697 0.001041 0.000715 -0.000074 6 C -0.022831 -0.000127 -0.016908 0.002105 -0.000062 0.000006 7 H 0.000631 0.000000 -0.000074 0.000297 0.000000 0.000000 8 H -0.008903 -0.000038 0.001099 -0.000379 0.000009 0.000000 9 H 0.002064 -0.000014 0.000341 -0.000059 0.000088 -0.000002 10 H 0.000342 -0.000014 0.002065 0.000003 0.000089 -0.000002 11 H 0.001100 -0.000038 -0.008908 -0.000034 0.000009 0.000000 12 H -0.000074 0.000000 0.000631 0.000020 0.000000 0.000000 13 C 4.923649 -0.058175 0.490200 0.381042 0.004891 0.003980 14 C -0.058175 4.669088 -0.058175 0.005650 0.360610 0.366237 15 C 0.490200 -0.058175 4.923747 -0.042175 0.004885 0.003985 16 H 0.381042 0.005650 -0.042175 0.540666 -0.000394 0.000081 17 H 0.004891 0.360610 0.004885 -0.000394 0.665583 -0.072748 18 H 0.003980 0.366237 0.003985 0.000081 -0.072748 0.618245 19 H -0.042173 0.005649 0.381029 -0.000193 -0.000394 0.000081 20 O 0.230672 0.255641 -0.039182 -0.036734 -0.050955 -0.035459 21 O -0.039177 0.255664 0.230642 0.002500 -0.050960 -0.035461 22 H 0.000553 -0.000292 -0.010504 -0.000050 -0.001804 0.000259 23 H -0.010500 -0.000291 0.000554 0.000522 -0.001801 0.000259 19 20 21 22 23 1 C 0.002106 0.000580 0.000474 0.001073 0.003493 2 C 0.001041 -0.010794 -0.000388 0.001388 -0.033808 3 C 0.000286 -0.004487 0.000320 -0.027676 0.352753 4 C 0.000462 0.000321 -0.004494 0.352744 -0.027673 5 C -0.018635 -0.000389 -0.010797 -0.033822 0.001389 6 C -0.004215 0.000474 0.000581 0.003494 0.001073 7 H 0.000020 -0.000014 0.000001 0.000017 -0.000199 8 H -0.000034 0.000523 -0.000011 -0.000156 -0.000667 9 H 0.000003 0.000029 -0.000028 0.004405 -0.042568 10 H -0.000059 -0.000028 0.000029 -0.042566 0.004404 11 H -0.000380 -0.000011 0.000524 -0.000666 -0.000156 12 H 0.000298 0.000001 -0.000014 -0.000199 0.000017 13 C -0.042173 0.230672 -0.039177 0.000553 -0.010500 14 C 0.005649 0.255641 0.255664 -0.000292 -0.000291 15 C 0.381029 -0.039182 0.230642 -0.010504 0.000554 16 H -0.000193 -0.036734 0.002500 -0.000050 0.000522 17 H -0.000394 -0.050955 -0.050960 -0.001804 -0.001801 18 H 0.000081 -0.035459 -0.035461 0.000259 0.000259 19 H 0.540714 0.002500 -0.036735 0.000522 -0.000050 20 O 0.002500 8.190536 -0.042487 0.000123 0.013069 21 O -0.036735 -0.042487 8.190583 0.013072 0.000123 22 H 0.000522 0.000123 0.013072 0.605960 -0.012411 23 H -0.000050 0.013069 0.000123 -0.012411 0.605934 Mulliken charges: 1 1 C -0.110669 2 C -0.149492 3 C -0.285515 4 C -0.285524 5 C -0.149457 6 C -0.110659 7 H 0.115832 8 H 0.122800 9 H 0.146382 10 H 0.146380 11 H 0.122811 12 H 0.115828 13 C 0.074799 14 C 0.199129 15 C 0.074752 16 H 0.168179 17 H 0.140543 18 H 0.150551 19 H 0.168155 20 O -0.473929 21 O -0.473962 22 H 0.146533 23 H 0.146534 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005163 2 C -0.026692 3 C 0.007401 4 C 0.007388 5 C -0.026646 6 C 0.005169 13 C 0.242978 14 C 0.490223 15 C 0.242906 20 O -0.473929 21 O -0.473962 APT charges: 1 1 C -0.405385 2 C -0.691046 3 C -0.855615 4 C -0.855517 5 C -0.691050 6 C -0.405384 7 H 0.579656 8 H 0.476052 9 H 0.553105 10 H 0.553099 11 H 0.476034 12 H 0.579658 13 C -0.405160 14 C -0.600453 15 C -0.405297 16 H 0.522925 17 H 0.335155 18 H 0.656974 19 H 0.522928 20 O -0.299624 21 O -0.299679 22 H 0.329277 23 H 0.329347 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.174271 2 C -0.214995 3 C 0.026837 4 C 0.026859 5 C -0.215016 6 C 0.174274 13 C 0.117765 14 C 0.391677 15 C 0.117631 20 O -0.299624 21 O -0.299679 Electronic spatial extent (au): = 1462.8924 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2908 Y= -0.0003 Z= -0.2501 Tot= 0.3836 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0633 YY= -66.2574 ZZ= -61.0978 XY= -0.0009 XZ= 2.5929 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5904 YY= -1.7846 ZZ= 3.3750 XY= -0.0009 XZ= 2.5929 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3318 YYY= 0.0021 ZZZ= -4.5917 XYY= -4.5850 XXY= -0.0032 XXZ= 2.3265 XZZ= 4.2924 YZZ= -0.0016 YYZ= -4.6302 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3578 YYYY= -454.0213 ZZZZ= -400.8245 XXXY= -0.0085 XXXZ= 25.2492 YYYX= -0.0013 YYYZ= 0.0018 ZZZX= -1.4225 ZZZY= 0.0054 XXYY= -270.3098 XXZZ= -230.4615 YYZZ= -137.0179 XXYZ= -0.0055 YYXZ= 2.4754 ZZXY= 0.0008 N-N= 6.505296786414D+02 E-N=-2.466027593823D+03 KE= 4.958565237997D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176844 29.026242 2 O -19.176826 29.026262 3 O -10.292294 15.888379 4 O -10.238604 15.880972 5 O -10.238022 15.892084 6 O -10.186440 15.889745 7 O -10.186416 15.884771 8 O -10.180375 15.882765 9 O -10.180198 15.889178 10 O -10.169369 15.876089 11 O -10.168867 15.885790 12 O -1.107167 2.296504 13 O -1.013194 2.785722 14 O -0.829083 1.400509 15 O -0.765907 1.721665 16 O -0.733696 1.473755 17 O -0.728676 1.513911 18 O -0.643756 1.895246 19 O -0.614531 1.756500 20 O -0.603988 1.457211 21 O -0.584676 1.408516 22 O -0.532377 1.336032 23 O -0.511541 1.178830 24 O -0.494176 0.996055 25 O -0.470199 1.352490 26 O -0.446706 1.573952 27 O -0.443558 1.142941 28 O -0.441032 1.573852 29 O -0.405576 1.357441 30 O -0.397903 1.212952 31 O -0.389641 1.718978 32 O -0.384149 1.292393 33 O -0.373292 1.575658 34 O -0.355257 2.365861 35 O -0.348823 1.413733 36 O -0.328582 1.797281 37 O -0.319428 1.469985 38 O -0.317080 1.391305 39 O -0.286259 1.368445 40 O -0.198008 1.279547 41 O -0.185601 1.798716 42 V -0.006983 1.479580 43 V 0.010179 1.673696 44 V 0.083784 0.940097 45 V 0.112325 0.984597 46 V 0.119130 1.770271 47 V 0.122458 1.842794 48 V 0.123149 0.999995 49 V 0.135168 1.073479 50 V 0.144239 1.535399 51 V 0.145255 1.041178 52 V 0.163946 1.653375 53 V 0.171439 1.388275 54 V 0.177644 1.367850 55 V 0.192703 1.271005 56 V 0.197769 2.353518 57 V 0.202998 1.219635 58 V 0.228895 1.314096 59 V 0.236109 1.143546 60 V 0.242715 1.412754 61 V 0.249114 1.439856 62 V 0.304385 1.683458 63 V 0.313609 1.479594 64 V 0.326611 1.752416 65 V 0.370120 2.525527 66 V 0.432136 1.929529 67 V 0.473979 1.814310 68 V 0.477946 1.842694 69 V 0.491408 1.616111 70 V 0.508300 2.036371 71 V 0.523164 2.095610 72 V 0.546526 2.522439 73 V 0.547867 1.755759 74 V 0.548666 2.107941 75 V 0.568911 2.371759 76 V 0.579344 2.171949 77 V 0.607430 2.323684 78 V 0.613344 1.950989 79 V 0.618217 1.942386 80 V 0.636305 2.358891 81 V 0.663081 2.521713 82 V 0.678629 2.532028 83 V 0.712832 2.399549 84 V 0.722933 2.418533 85 V 0.740938 2.512527 86 V 0.751901 2.579518 87 V 0.775370 2.174895 88 V 0.795736 2.393525 89 V 0.798764 2.614806 90 V 0.810718 2.532835 91 V 0.828464 2.500872 92 V 0.842099 2.285850 93 V 0.854431 2.766040 94 V 0.864511 2.706356 95 V 0.880601 2.596975 96 V 0.884441 2.489276 97 V 0.885192 2.711351 98 V 0.887084 2.867967 99 V 0.898062 2.577270 100 V 0.913868 2.700552 101 V 0.937157 2.656137 102 V 0.940303 2.589434 103 V 0.951231 2.714806 104 V 1.007938 2.256281 105 V 1.014371 2.336458 106 V 1.022936 2.836068 107 V 1.027243 2.464792 108 V 1.092072 3.076195 109 V 1.099189 2.654203 110 V 1.114123 2.823767 111 V 1.149167 2.615953 112 V 1.151883 2.999681 113 V 1.189451 2.470883 114 V 1.204063 2.548202 115 V 1.251269 2.394779 116 V 1.264372 2.522629 117 V 1.367239 2.620139 118 V 1.370498 2.851626 119 V 1.398306 2.557496 120 V 1.426974 2.655216 121 V 1.432160 2.569754 122 V 1.438565 2.643713 123 V 1.475735 2.604505 124 V 1.492045 2.727378 125 V 1.526441 2.731817 126 V 1.585330 2.729133 127 V 1.639991 2.848093 128 V 1.661082 2.867872 129 V 1.720447 2.847077 130 V 1.723438 2.956723 131 V 1.758423 2.889989 132 V 1.770886 3.084077 133 V 1.794196 3.089660 134 V 1.859981 3.080307 135 V 1.877776 3.223040 136 V 1.885333 3.369036 137 V 1.908437 3.243993 138 V 1.935605 3.247676 139 V 1.958246 3.419342 140 V 1.976529 3.549507 141 V 1.978371 3.699567 142 V 1.980992 3.551482 143 V 2.000514 3.502309 144 V 2.019353 3.666880 145 V 2.041628 3.521093 146 V 2.088870 3.490858 147 V 2.120233 3.689767 148 V 2.140833 3.518098 149 V 2.160134 3.640337 150 V 2.230155 3.506094 151 V 2.254872 3.549660 152 V 2.262022 3.557678 153 V 2.279941 3.600185 154 V 2.291917 3.680553 155 V 2.309600 3.817095 156 V 2.318543 3.601945 157 V 2.371139 3.779114 158 V 2.401472 3.844844 159 V 2.434323 3.874978 160 V 2.448069 3.771443 161 V 2.451427 3.854130 162 V 2.484059 3.927471 163 V 2.522213 3.909126 164 V 2.545374 4.007483 165 V 2.598879 4.362505 166 V 2.627384 4.427766 167 V 2.645152 4.262123 168 V 2.675679 4.223161 169 V 2.692948 4.304505 170 V 2.694408 4.369047 171 V 2.736152 4.291601 172 V 2.765878 4.302949 173 V 2.803895 4.577729 174 V 2.866834 4.485816 175 V 2.879963 4.651946 176 V 2.944538 4.768053 177 V 3.105731 4.916499 178 V 3.131115 4.838580 179 V 4.006177 10.862328 180 V 4.105727 10.794514 181 V 4.127652 10.147700 182 V 4.252024 10.394509 183 V 4.268090 10.250364 184 V 4.362059 10.479318 185 V 4.370173 10.258803 186 V 4.448590 10.340635 187 V 4.489345 10.367725 188 V 4.649642 10.705346 189 V 4.874482 11.552486 Total kinetic energy from orbitals= 4.958565237997D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 204.027 -0.014 180.117 8.210 0.011 127.240 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015709 -0.000009213 0.000002424 2 6 0.000002692 0.000004240 -0.000001624 3 6 0.000008276 -0.000003250 0.000001524 4 6 0.000006082 -0.000005236 -0.000007705 5 6 0.000005244 0.000010543 -0.000003766 6 6 -0.000018504 0.000009668 -0.000000402 7 1 0.000004022 -0.000001789 0.000002631 8 1 -0.000001304 -0.000000233 -0.000000657 9 1 -0.000003683 0.000001575 0.000002216 10 1 -0.000003186 -0.000000955 0.000001674 11 1 -0.000000421 -0.000000032 -0.000002867 12 1 0.000001611 -0.000002373 0.000003345 13 6 0.000027639 0.000000205 0.000015057 14 6 0.000000759 -0.000004108 0.000002252 15 6 -0.000015757 -0.000005665 -0.000007182 16 1 -0.000000137 -0.000005060 -0.000009159 17 1 -0.000000537 0.000004194 -0.000002669 18 1 -0.000000037 -0.000001237 -0.000001941 19 1 0.000008602 0.000001145 -0.000000334 20 8 -0.000008098 -0.000003368 0.000003484 21 8 0.000006998 0.000010808 0.000003187 22 1 -0.000001500 0.000001244 0.000003947 23 1 -0.000003052 -0.000001104 -0.000003436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027639 RMS 0.000006722 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014811 RMS 0.000002662 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 --- -0.03190 0.00087 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01688 0.01857 0.02067 0.02137 0.02234 Eigenvalues --- 0.02574 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04650 0.04939 Eigenvalues --- 0.05186 0.05246 0.05743 0.05913 0.06425 Eigenvalues --- 0.06812 0.07162 0.08898 0.09283 0.11252 Eigenvalues --- 0.11860 0.12445 0.12617 0.15481 0.16306 Eigenvalues --- 0.18368 0.18745 0.23371 0.24269 0.26916 Eigenvalues --- 0.27588 0.29672 0.30153 0.30784 0.32288 Eigenvalues --- 0.32447 0.32888 0.34622 0.35303 0.35333 Eigenvalues --- 0.35475 0.35566 0.36576 0.38194 0.38371 Eigenvalues --- 0.41327 0.41738 0.43943 Eigenvectors required to have negative eigenvalues: R15 R6 D73 D75 D79 1 -0.56550 -0.56530 0.16960 -0.16954 -0.14495 D94 D71 D69 R17 D53 1 0.14492 0.11840 -0.11837 0.11437 -0.11053 RFO step: Lambda0=2.305807531D-09 Lambda=-2.67490951D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015347 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62032 -0.00001 0.00000 -0.00002 -0.00002 2.62029 R2 2.66029 -0.00001 0.00000 -0.00002 -0.00002 2.66027 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 2.86316 0.00000 0.00000 0.00001 0.00001 2.86316 R5 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R6 4.37613 -0.00001 0.00000 -0.00021 -0.00021 4.37592 R7 2.94453 0.00000 0.00000 0.00000 0.00000 2.94454 R8 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R9 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R10 2.86320 0.00000 0.00000 -0.00003 -0.00003 2.86316 R11 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R12 2.07028 0.00000 0.00000 0.00001 0.00001 2.07028 R13 2.62036 -0.00001 0.00000 -0.00006 -0.00006 2.62029 R14 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R15 4.37554 -0.00001 0.00000 0.00034 0.00034 4.37588 R16 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R17 2.62528 -0.00001 0.00000 -0.00003 -0.00003 2.62525 R18 2.03573 0.00000 0.00000 0.00002 0.00002 2.03574 R19 2.63214 0.00001 0.00000 0.00006 0.00006 2.63220 R20 2.07619 0.00000 0.00000 -0.00001 -0.00001 2.07618 R21 2.07490 0.00000 0.00000 0.00001 0.00001 2.07491 R22 2.69181 0.00000 0.00000 -0.00002 -0.00002 2.69179 R23 2.69179 0.00000 0.00000 0.00001 0.00001 2.69179 R24 2.03575 0.00000 0.00000 -0.00001 -0.00001 2.03574 R25 2.63227 0.00000 0.00000 -0.00006 -0.00006 2.63220 R26 4.43988 0.00000 0.00000 0.00128 0.00128 4.44116 R27 4.44163 0.00000 0.00000 -0.00046 -0.00046 4.44117 A1 2.06741 0.00000 0.00000 0.00001 0.00001 2.06741 A2 2.09936 0.00000 0.00000 0.00002 0.00002 2.09938 A3 2.09055 0.00000 0.00000 -0.00002 -0.00002 2.09053 A4 2.09876 0.00000 0.00000 0.00002 0.00002 2.09878 A5 2.08080 0.00000 0.00000 0.00002 0.00002 2.08081 A6 1.72740 -0.00001 0.00000 -0.00007 -0.00007 1.72733 A7 2.01644 0.00000 0.00000 0.00000 0.00000 2.01644 A8 1.63579 0.00000 0.00000 -0.00001 -0.00001 1.63578 A9 1.73925 0.00000 0.00000 -0.00001 -0.00001 1.73924 A10 1.96750 0.00000 0.00000 0.00002 0.00002 1.96752 A11 1.87943 0.00000 0.00000 0.00004 0.00004 1.87947 A12 1.91105 0.00000 0.00000 -0.00006 -0.00006 1.91100 A13 1.90724 0.00000 0.00000 0.00004 0.00004 1.90728 A14 1.94896 0.00000 0.00000 -0.00003 -0.00003 1.94893 A15 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A16 1.96751 0.00000 0.00000 0.00000 0.00000 1.96752 A17 1.90726 0.00000 0.00000 0.00002 0.00002 1.90728 A18 1.94898 0.00000 0.00000 -0.00005 -0.00005 1.94893 A19 1.87945 0.00000 0.00000 0.00002 0.00002 1.87947 A20 1.91096 0.00000 0.00000 0.00004 0.00004 1.91100 A21 1.84430 0.00000 0.00000 -0.00002 -0.00002 1.84427 A22 2.09874 0.00000 0.00000 0.00004 0.00004 2.09877 A23 2.01640 0.00000 0.00000 0.00004 0.00004 2.01644 A24 1.63585 0.00000 0.00000 -0.00006 -0.00006 1.63579 A25 2.08082 0.00000 0.00000 -0.00001 -0.00001 2.08081 A26 1.72742 0.00000 0.00000 -0.00008 -0.00008 1.72734 A27 1.73924 0.00000 0.00000 -0.00001 -0.00001 1.73924 A28 2.06737 0.00000 0.00000 0.00004 0.00004 2.06741 A29 2.09052 0.00000 0.00000 0.00002 0.00002 2.09053 A30 2.09941 0.00000 0.00000 -0.00002 -0.00002 2.09938 A31 1.86415 0.00000 0.00000 0.00014 0.00014 1.86429 A32 1.54396 0.00000 0.00000 0.00017 0.00017 1.54413 A33 1.86564 0.00000 0.00000 -0.00007 -0.00007 1.86557 A34 2.21868 0.00000 0.00000 -0.00015 -0.00015 2.21853 A35 1.90232 0.00000 0.00000 -0.00004 -0.00004 1.90228 A36 1.99450 0.00000 0.00000 0.00002 0.00002 1.99452 A37 1.92092 0.00000 0.00000 0.00000 0.00000 1.92092 A38 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A39 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A40 1.91614 0.00000 0.00000 0.00001 0.00001 1.91615 A41 1.91616 0.00000 0.00000 -0.00001 -0.00001 1.91615 A42 1.87431 0.00000 0.00000 0.00001 0.00001 1.87432 A43 1.86443 0.00000 0.00000 -0.00013 -0.00013 1.86430 A44 1.54437 0.00000 0.00000 -0.00023 -0.00023 1.54414 A45 1.86560 0.00000 0.00000 -0.00003 -0.00003 1.86557 A46 2.21845 0.00000 0.00000 0.00008 0.00008 2.21853 A47 1.90222 0.00000 0.00000 0.00005 0.00005 1.90228 A48 1.99440 0.00000 0.00000 0.00012 0.00012 1.99452 A49 1.82426 0.00000 0.00000 -0.00027 -0.00027 1.82398 A50 1.82411 0.00000 0.00000 -0.00013 -0.00013 1.82398 A51 1.05567 0.00000 0.00000 -0.00014 -0.00014 1.05553 A52 1.86543 0.00000 0.00000 0.00001 0.00001 1.86544 A53 1.86542 0.00000 0.00000 0.00002 0.00002 1.86544 A54 2.15586 0.00000 0.00000 -0.00018 -0.00018 2.15568 A55 2.15522 0.00000 0.00000 0.00046 0.00046 2.15568 D1 0.60097 0.00000 0.00000 -0.00005 -0.00005 0.60092 D2 -2.99634 0.00000 0.00000 0.00005 0.00005 -2.99629 D3 -1.13883 0.00000 0.00000 0.00000 0.00000 -1.13883 D4 -2.78350 0.00000 0.00000 0.00000 0.00000 -2.78350 D5 -0.09763 0.00000 0.00000 0.00010 0.00010 -0.09753 D6 1.75989 0.00000 0.00000 0.00005 0.00005 1.75993 D7 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D8 2.89999 0.00000 0.00000 0.00003 0.00003 2.90002 D9 -2.89983 0.00000 0.00000 -0.00019 -0.00019 -2.90002 D10 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D11 -0.56937 0.00000 0.00000 0.00017 0.00017 -0.56920 D12 1.53572 0.00000 0.00000 0.00026 0.00026 1.53598 D13 -2.75026 0.00000 0.00000 0.00024 0.00024 -2.75003 D14 3.01193 0.00000 0.00000 0.00007 0.00007 3.01200 D15 -1.16616 0.00000 0.00000 0.00016 0.00016 -1.16600 D16 0.83104 0.00000 0.00000 0.00014 0.00014 0.83118 D17 1.22210 0.00000 0.00000 0.00009 0.00009 1.22219 D18 -2.95599 0.00000 0.00000 0.00018 0.00018 -2.95581 D19 -0.95879 0.00000 0.00000 0.00015 0.00015 -0.95864 D20 0.98632 0.00000 0.00000 0.00020 0.00020 0.98651 D21 -1.25648 0.00000 0.00000 0.00026 0.00026 -1.25622 D22 3.02061 0.00000 0.00000 0.00019 0.00019 3.02080 D23 -1.13294 0.00000 0.00000 0.00019 0.00019 -1.13274 D24 2.90745 0.00000 0.00000 0.00026 0.00026 2.90771 D25 0.90136 0.00000 0.00000 0.00018 0.00018 0.90154 D26 3.11356 0.00000 0.00000 0.00019 0.00019 3.11375 D27 0.87077 0.00000 0.00000 0.00025 0.00025 0.87102 D28 -1.13533 0.00000 0.00000 0.00018 0.00018 -1.13515 D29 0.00010 0.00000 0.00000 -0.00011 -0.00011 -0.00001 D30 2.08924 0.00000 0.00000 -0.00007 -0.00007 2.08917 D31 -2.15988 0.00000 0.00000 -0.00012 -0.00012 -2.16000 D32 -2.08900 0.00000 0.00000 -0.00020 -0.00020 -2.08919 D33 0.00015 0.00000 0.00000 -0.00016 -0.00016 -0.00001 D34 2.03421 0.00000 0.00000 -0.00021 -0.00021 2.03400 D35 2.16017 0.00000 0.00000 -0.00019 -0.00019 2.15998 D36 -2.03387 0.00000 0.00000 -0.00015 -0.00015 -2.03402 D37 0.00019 0.00000 0.00000 -0.00020 -0.00020 -0.00001 D38 1.77127 0.00000 0.00000 -0.00002 -0.00002 1.77125 D39 -0.42033 0.00000 0.00000 0.00002 0.00002 -0.42031 D40 -2.49222 0.00000 0.00000 0.00000 0.00000 -2.49223 D41 0.56927 0.00000 0.00000 -0.00006 -0.00006 0.56922 D42 -3.01211 0.00000 0.00000 0.00011 0.00011 -3.01200 D43 -1.22226 0.00000 0.00000 0.00007 0.00007 -1.22219 D44 -1.53587 0.00000 0.00000 -0.00009 -0.00009 -1.53597 D45 1.16593 0.00000 0.00000 0.00007 0.00007 1.16600 D46 2.95578 0.00000 0.00000 0.00004 0.00004 2.95582 D47 2.75014 0.00000 0.00000 -0.00009 -0.00009 2.75004 D48 -0.83125 0.00000 0.00000 0.00007 0.00007 -0.83117 D49 0.95861 0.00000 0.00000 0.00004 0.00004 0.95864 D50 0.42039 0.00000 0.00000 -0.00006 -0.00006 0.42032 D51 -1.77117 0.00000 0.00000 -0.00006 -0.00006 -1.77123 D52 2.49233 0.00000 0.00000 -0.00008 -0.00008 2.49224 D53 -0.60111 0.00000 0.00000 0.00018 0.00018 -0.60093 D54 2.78349 0.00000 0.00000 0.00001 0.00001 2.78350 D55 2.99630 0.00000 0.00000 0.00000 0.00000 2.99630 D56 0.09772 0.00000 0.00000 -0.00018 -0.00018 0.09754 D57 1.13877 0.00000 0.00000 0.00006 0.00006 1.13883 D58 -1.75981 0.00000 0.00000 -0.00011 -0.00011 -1.75992 D59 1.13255 0.00000 0.00000 0.00019 0.00019 1.13274 D60 -2.90788 0.00000 0.00000 0.00017 0.00017 -2.90771 D61 -0.90176 0.00000 0.00000 0.00021 0.00021 -0.90155 D62 -0.98670 0.00000 0.00000 0.00018 0.00018 -0.98652 D63 1.25605 0.00000 0.00000 0.00016 0.00016 1.25621 D64 -3.02101 0.00000 0.00000 0.00020 0.00020 -3.02081 D65 -3.11398 0.00000 0.00000 0.00022 0.00022 -3.11376 D66 -0.87122 0.00000 0.00000 0.00019 0.00019 -0.87103 D67 1.13490 0.00000 0.00000 0.00024 0.00024 1.13514 D68 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D69 -1.76596 0.00000 0.00000 0.00017 0.00017 -1.76579 D70 2.01005 0.00000 0.00000 -0.00029 -0.00029 2.00976 D71 1.76570 0.00000 0.00000 0.00008 0.00008 1.76578 D72 -0.00047 0.00001 0.00000 0.00046 0.00046 -0.00001 D73 -2.50764 0.00000 0.00000 0.00000 0.00000 -2.50765 D74 -2.00957 0.00000 0.00000 -0.00018 -0.00018 -2.00975 D75 2.50745 0.00000 0.00000 0.00019 0.00019 2.50764 D76 0.00027 0.00000 0.00000 -0.00027 -0.00027 0.00000 D77 -1.90993 0.00000 0.00000 -0.00007 -0.00007 -1.91001 D78 0.09888 0.00000 0.00000 0.00004 0.00004 0.09892 D79 2.69605 0.00000 0.00000 -0.00025 -0.00025 2.69580 D80 2.59459 0.00000 0.00000 -0.00007 -0.00007 2.59452 D81 -2.59424 0.00000 0.00000 -0.00029 -0.00029 -2.59452 D82 -1.57640 0.00000 0.00000 -0.00006 -0.00006 -1.57646 D83 -0.48204 0.00000 0.00000 -0.00027 -0.00027 -0.48232 D84 0.48237 0.00000 0.00000 -0.00006 -0.00006 0.48232 D85 1.57673 0.00000 0.00000 -0.00027 -0.00027 1.57646 D86 1.92701 0.00000 0.00000 0.00020 0.00020 1.92720 D87 -2.24112 0.00000 0.00000 0.00020 0.00020 -2.24091 D88 -0.15858 0.00000 0.00000 0.00020 0.00020 -0.15839 D89 -1.92685 0.00000 0.00000 -0.00035 -0.00035 -1.92720 D90 2.24126 0.00000 0.00000 -0.00035 -0.00035 2.24091 D91 0.15874 0.00000 0.00000 -0.00036 -0.00036 0.15839 D92 1.90977 0.00000 0.00000 0.00024 0.00024 1.91001 D93 -0.09931 0.00000 0.00000 0.00038 0.00038 -0.09893 D94 -2.69579 0.00000 0.00000 0.00000 0.00000 -2.69579 D95 1.26771 0.00000 0.00000 0.00005 0.00005 1.26776 D96 -0.45452 0.00000 0.00000 0.00009 0.00009 -0.45443 D97 -1.26802 0.00000 0.00000 0.00024 0.00024 -1.26778 D98 0.45445 0.00000 0.00000 -0.00003 -0.00003 0.45442 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000699 0.001800 YES RMS Displacement 0.000153 0.001200 YES Predicted change in Energy=-1.222164D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4078 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5151 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0891 -DE/DX = 0.0 ! ! R6 R(2,13) 2.3157 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5582 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0989 -DE/DX = 0.0 ! ! R9 R(3,23) 1.0955 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5151 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0989 -DE/DX = 0.0 ! ! R12 R(4,22) 1.0955 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3866 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0891 -DE/DX = 0.0 ! ! R15 R(5,15) 2.3154 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0883 -DE/DX = 0.0 ! ! R17 R(13,15) 1.3892 -DE/DX = 0.0 ! ! R18 R(13,16) 1.0773 -DE/DX = 0.0 ! ! R19 R(13,20) 1.3929 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0987 -DE/DX = 0.0 ! ! R21 R(14,18) 1.098 -DE/DX = 0.0 ! ! R22 R(14,20) 1.4244 -DE/DX = 0.0 ! ! R23 R(14,21) 1.4244 -DE/DX = 0.0 ! ! R24 R(15,19) 1.0773 -DE/DX = 0.0 ! ! R25 R(15,21) 1.3929 -DE/DX = 0.0 ! ! R26 R(17,22) 2.3495 -DE/DX = 0.0 ! ! R27 R(17,23) 2.3504 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.4536 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.2845 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.7797 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2501 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.2208 -DE/DX = 0.0 ! ! A6 A(1,2,13) 98.9729 -DE/DX = 0.0 ! ! A7 A(3,2,8) 115.5333 -DE/DX = 0.0 ! ! A8 A(3,2,13) 93.7236 -DE/DX = 0.0 ! ! A9 A(8,2,13) 99.6516 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.7292 -DE/DX = 0.0 ! ! A11 A(2,3,9) 107.6833 -DE/DX = 0.0 ! ! A12 A(2,3,23) 109.4952 -DE/DX = 0.0 ! ! A13 A(4,3,9) 109.2768 -DE/DX = 0.0 ! ! A14 A(4,3,23) 111.6669 -DE/DX = 0.0 ! ! A15 A(9,3,23) 105.6697 -DE/DX = 0.0 ! ! A16 A(3,4,5) 112.7302 -DE/DX = 0.0 ! ! A17 A(3,4,10) 109.2782 -DE/DX = 0.0 ! ! A18 A(3,4,22) 111.6682 -DE/DX = 0.0 ! ! A19 A(5,4,10) 107.6844 -DE/DX = 0.0 ! ! A20 A(5,4,22) 109.4899 -DE/DX = 0.0 ! ! A21 A(10,4,22) 105.6705 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.2489 -DE/DX = 0.0 ! ! A23 A(4,5,11) 115.5311 -DE/DX = 0.0 ! ! A24 A(4,5,15) 93.7275 -DE/DX = 0.0 ! ! A25 A(6,5,11) 119.2221 -DE/DX = 0.0 ! ! A26 A(6,5,15) 98.974 -DE/DX = 0.0 ! ! A27 A(11,5,15) 99.6514 -DE/DX = 0.0 ! ! A28 A(1,6,5) 118.4514 -DE/DX = 0.0 ! ! A29 A(1,6,12) 119.7778 -DE/DX = 0.0 ! ! A30 A(5,6,12) 120.2871 -DE/DX = 0.0 ! ! A31 A(2,13,15) 106.8078 -DE/DX = 0.0 ! ! A32 A(2,13,16) 88.4623 -DE/DX = 0.0 ! ! A33 A(2,13,20) 106.8933 -DE/DX = 0.0 ! ! A34 A(15,13,16) 127.121 -DE/DX = 0.0 ! ! A35 A(15,13,20) 108.9948 -DE/DX = 0.0 ! ! A36 A(16,13,20) 114.2765 -DE/DX = 0.0 ! ! A37 A(17,14,18) 110.0603 -DE/DX = 0.0 ! ! A38 A(17,14,20) 109.8871 -DE/DX = 0.0 ! ! A39 A(17,14,21) 109.8869 -DE/DX = 0.0 ! ! A40 A(18,14,20) 109.7867 -DE/DX = 0.0 ! ! A41 A(18,14,21) 109.7881 -DE/DX = 0.0 ! ! A42 A(20,14,21) 107.3902 -DE/DX = 0.0 ! ! A43 A(5,15,13) 106.8239 -DE/DX = 0.0 ! ! A44 A(5,15,19) 88.4858 -DE/DX = 0.0 ! ! A45 A(5,15,21) 106.8913 -DE/DX = 0.0 ! ! A46 A(13,15,19) 127.1078 -DE/DX = 0.0 ! ! A47 A(13,15,21) 108.9895 -DE/DX = 0.0 ! ! A48 A(19,15,21) 114.2709 -DE/DX = 0.0 ! ! A49 A(14,17,22) 104.5223 -DE/DX = 0.0 ! ! A50 A(14,17,23) 104.514 -DE/DX = 0.0 ! ! A51 A(22,17,23) 60.4857 -DE/DX = 0.0 ! ! A52 A(13,20,14) 106.8812 -DE/DX = 0.0 ! ! A53 A(14,21,15) 106.8808 -DE/DX = 0.0 ! ! A54 A(4,22,17) 123.5219 -DE/DX = 0.0 ! ! A55 A(3,23,17) 123.485 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 34.433 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -171.6777 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) -65.2499 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -159.483 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -5.5937 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) 100.8341 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.008 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 166.1572 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -166.1481 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.0011 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -32.6225 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 87.9905 -DE/DX = 0.0 ! ! D13 D(1,2,3,23) -157.5785 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 172.5708 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -66.8162 -DE/DX = 0.0 ! ! D16 D(8,2,3,23) 47.6149 -DE/DX = 0.0 ! ! D17 D(13,2,3,4) 70.0213 -DE/DX = 0.0 ! ! D18 D(13,2,3,9) -169.3657 -DE/DX = 0.0 ! ! D19 D(13,2,3,23) -54.9347 -DE/DX = 0.0 ! ! D20 D(1,2,13,15) 56.5119 -DE/DX = 0.0 ! ! D21 D(1,2,13,16) -71.9908 -DE/DX = 0.0 ! ! D22 D(1,2,13,20) 173.0682 -DE/DX = 0.0 ! ! D23 D(3,2,13,15) -64.9125 -DE/DX = 0.0 ! ! D24 D(3,2,13,16) 166.5848 -DE/DX = 0.0 ! ! D25 D(3,2,13,20) 51.6439 -DE/DX = 0.0 ! ! D26 D(8,2,13,15) 178.394 -DE/DX = 0.0 ! ! D27 D(8,2,13,16) 49.8914 -DE/DX = 0.0 ! ! D28 D(8,2,13,20) -65.0496 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 0.0056 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 119.7047 -DE/DX = 0.0 ! ! D31 D(2,3,4,22) -123.7521 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) -119.6907 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) 0.0085 -DE/DX = 0.0 ! ! D34 D(9,3,4,22) 116.5516 -DE/DX = 0.0 ! ! D35 D(23,3,4,5) 123.7686 -DE/DX = 0.0 ! ! D36 D(23,3,4,10) -116.5322 -DE/DX = 0.0 ! ! D37 D(23,3,4,22) 0.011 -DE/DX = 0.0 ! ! D38 D(2,3,23,17) 101.486 -DE/DX = 0.0 ! ! D39 D(4,3,23,17) -24.083 -DE/DX = 0.0 ! ! D40 D(9,3,23,17) -142.7937 -DE/DX = 0.0 ! ! D41 D(3,4,5,6) 32.617 -DE/DX = 0.0 ! ! D42 D(3,4,5,11) -172.5812 -DE/DX = 0.0 ! ! D43 D(3,4,5,15) -70.0302 -DE/DX = 0.0 ! ! D44 D(10,4,5,6) -87.9991 -DE/DX = 0.0 ! ! D45 D(10,4,5,11) 66.8028 -DE/DX = 0.0 ! ! D46 D(10,4,5,15) 169.3537 -DE/DX = 0.0 ! ! D47 D(22,4,5,6) 157.5712 -DE/DX = 0.0 ! ! D48 D(22,4,5,11) -47.6269 -DE/DX = 0.0 ! ! D49 D(22,4,5,15) 54.924 -DE/DX = 0.0 ! ! D50 D(3,4,22,17) 24.0864 -DE/DX = 0.0 ! ! D51 D(5,4,22,17) -101.4808 -DE/DX = 0.0 ! ! D52 D(10,4,22,17) 142.7999 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) -34.4413 -DE/DX = 0.0 ! ! D54 D(4,5,6,12) 159.4823 -DE/DX = 0.0 ! ! D55 D(11,5,6,1) 171.6753 -DE/DX = 0.0 ! ! D56 D(11,5,6,12) 5.5988 -DE/DX = 0.0 ! ! D57 D(15,5,6,1) 65.2467 -DE/DX = 0.0 ! ! D58 D(15,5,6,12) -100.8297 -DE/DX = 0.0 ! ! D59 D(4,5,15,13) 64.8902 -DE/DX = 0.0 ! ! D60 D(4,5,15,19) -166.6093 -DE/DX = 0.0 ! ! D61 D(4,5,15,21) -51.6669 -DE/DX = 0.0 ! ! D62 D(6,5,15,13) -56.534 -DE/DX = 0.0 ! ! D63 D(6,5,15,19) 71.9665 -DE/DX = 0.0 ! ! D64 D(6,5,15,21) -173.091 -DE/DX = 0.0 ! ! D65 D(11,5,15,13) -178.4178 -DE/DX = 0.0 ! ! D66 D(11,5,15,19) -49.9173 -DE/DX = 0.0 ! ! D67 D(11,5,15,21) 65.0252 -DE/DX = 0.0 ! ! D68 D(2,13,15,5) 0.012 -DE/DX = 0.0 ! ! D69 D(2,13,15,19) -101.182 -DE/DX = 0.0 ! ! D70 D(2,13,15,21) 115.1672 -DE/DX = 0.0 ! ! D71 D(16,13,15,5) 101.1673 -DE/DX = 0.0 ! ! D72 D(16,13,15,19) -0.0267 -DE/DX = 0.0 ! ! D73 D(16,13,15,21) -143.6775 -DE/DX = 0.0 ! ! D74 D(20,13,15,5) -115.1399 -DE/DX = 0.0 ! ! D75 D(20,13,15,19) 143.6661 -DE/DX = 0.0 ! ! D76 D(20,13,15,21) 0.0153 -DE/DX = 0.0 ! ! D77 D(2,13,20,14) -109.431 -DE/DX = 0.0 ! ! D78 D(15,13,20,14) 5.6656 -DE/DX = 0.0 ! ! D79 D(16,13,20,14) 154.4722 -DE/DX = 0.0 ! ! D80 D(18,14,17,22) 148.6592 -DE/DX = 0.0 ! ! D81 D(18,14,17,23) -148.6388 -DE/DX = 0.0 ! ! D82 D(20,14,17,22) -90.3211 -DE/DX = 0.0 ! ! D83 D(20,14,17,23) -27.6191 -DE/DX = 0.0 ! ! D84 D(21,14,17,22) 27.638 -DE/DX = 0.0 ! ! D85 D(21,14,17,23) 90.34 -DE/DX = 0.0 ! ! D86 D(17,14,20,13) 110.4094 -DE/DX = 0.0 ! ! D87 D(18,14,20,13) -128.4065 -DE/DX = 0.0 ! ! D88 D(21,14,20,13) -9.0862 -DE/DX = 0.0 ! ! D89 D(17,14,21,15) -110.4005 -DE/DX = 0.0 ! ! D90 D(18,14,21,15) 128.4148 -DE/DX = 0.0 ! ! D91 D(20,14,21,15) 9.0953 -DE/DX = 0.0 ! ! D92 D(5,15,21,14) 109.4217 -DE/DX = 0.0 ! ! D93 D(13,15,21,14) -5.6899 -DE/DX = 0.0 ! ! D94 D(19,15,21,14) -154.4573 -DE/DX = 0.0 ! ! D95 D(14,17,22,4) 72.6345 -DE/DX = 0.0 ! ! D96 D(23,17,22,4) -26.0419 -DE/DX = 0.0 ! ! D97 D(14,17,23,3) -72.6521 -DE/DX = 0.0 ! ! D98 D(22,17,23,3) 26.0383 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.879257 -4.195046 0.000000 2 6 0 1.963748 -3.534035 0.804738 3 6 0 1.562067 -4.118983 2.143420 4 6 0 1.561738 -5.677163 2.143855 5 6 0 1.963305 -6.263059 0.805529 6 6 0 2.879103 -5.602812 0.000459 7 1 0 3.418876 -3.654836 -0.775488 8 1 0 1.858496 -2.453880 0.713841 9 1 0 2.277530 -3.756145 2.894432 10 1 0 2.276929 -6.039908 2.895167 11 1 0 1.857752 -7.343243 0.715340 12 1 0 3.418628 -6.143614 -0.774680 13 6 0 0.010928 -4.204046 -0.244199 14 6 0 -1.634469 -4.898417 1.145746 15 6 0 0.011033 -5.593285 -0.243887 16 1 0 0.263299 -3.554084 -1.065386 17 1 0 -1.429916 -4.898293 2.225209 18 1 0 -2.717932 -4.898370 0.967734 19 1 0 0.263167 -6.243388 -1.065053 20 8 0 -1.046392 -3.750595 0.541003 21 8 0 -1.046513 -6.046442 0.541299 22 1 0 0.588286 -6.081383 2.442537 23 1 0 0.588831 -3.714207 2.442066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386613 0.000000 3 C 2.516947 1.515118 0.000000 4 C 2.920384 2.558876 1.558180 0.000000 5 C 2.400942 2.729024 2.558907 1.515139 0.000000 6 C 1.407766 2.400954 2.920379 2.516967 1.386633 7 H 1.088300 2.151535 3.490444 4.007659 3.379516 8 H 2.140837 1.089071 2.214528 3.538723 3.811724 9 H 2.988720 2.124762 1.098889 2.183125 3.278242 10 H 3.485442 3.278319 2.183141 1.098887 2.124793 11 H 3.386197 3.811731 3.538742 2.214521 1.089070 12 H 2.165171 3.379518 4.007650 3.490482 2.151579 13 C 2.878719 2.315748 2.848507 3.205914 3.025432 14 C 4.709691 3.863287 3.438126 3.437791 3.862897 15 C 3.200197 3.025429 3.206011 2.848339 2.315435 16 H 2.896397 2.527705 3.507470 4.061113 3.705252 17 H 4.900519 3.923760 3.092891 3.092451 3.923267 18 H 5.723609 4.879150 4.506448 4.506146 4.878798 19 H 3.489122 3.705224 4.061347 3.507704 2.527832 20 O 3.987598 3.029422 3.083425 3.617062 3.929469 21 O 4.374053 3.929791 3.617538 3.083428 3.029149 22 H 3.843540 3.326148 2.211048 1.095543 2.145572 23 H 3.382446 2.145624 1.095546 2.211035 3.326271 6 7 8 9 10 6 C 0.000000 7 H 2.165193 0.000000 8 H 3.386196 2.468842 0.000000 9 H 3.485276 3.844639 2.574191 0.000000 10 H 2.988813 4.523972 4.218159 2.283763 0.000000 11 H 2.140867 4.273643 4.889363 4.218048 2.574109 12 H 1.088299 2.488778 4.273622 4.523770 3.844738 13 C 3.200442 3.492565 2.719270 3.897320 4.284947 14 C 4.709585 5.547425 4.285220 4.434684 4.434243 15 C 2.878476 3.956460 3.766461 4.284990 3.897104 16 H 3.489376 3.170467 2.630732 4.447259 5.091169 17 H 4.900358 5.836193 4.367269 3.936689 3.936093 18 H 5.723518 6.499662 5.194582 5.474622 5.474189 19 H 2.896338 4.091815 4.479945 5.091322 4.447469 20 O 4.374061 4.656279 3.185862 4.072728 4.671992 21 O 3.987452 5.233871 4.623348 4.672468 4.072592 22 H 3.382398 4.925044 4.214333 2.909379 1.748745 23 H 3.843647 4.285479 2.487415 1.748742 2.909271 11 12 13 14 15 11 H 0.000000 12 H 2.468928 0.000000 13 C 3.766435 3.956735 0.000000 14 C 4.284627 5.547282 2.263058 0.000000 15 C 2.718978 3.492321 1.389239 2.263095 0.000000 16 H 4.480066 4.092221 1.077260 3.209028 2.212880 17 H 4.366491 5.835969 2.942106 1.098673 2.942071 18 H 5.194034 6.499539 3.065541 1.097989 3.065645 19 H 2.631004 3.170364 2.212768 3.208988 1.077274 20 O 4.622939 5.233924 1.392870 1.424445 2.264886 21 O 3.185395 4.656042 2.264865 1.424433 1.392936 22 H 2.487377 4.285463 3.328106 2.832263 2.790759 23 H 4.214457 4.925162 2.791045 2.832995 3.328532 16 17 18 19 20 16 H 0.000000 17 H 3.937244 0.000000 18 H 3.850769 1.800063 0.000000 19 H 2.689304 3.937212 3.850746 0.000000 20 O 2.081920 2.073849 2.072084 3.241663 0.000000 21 O 3.241742 2.073836 2.072090 2.081926 2.295847 22 H 4.335710 2.349484 3.808627 3.526349 3.423533 23 H 3.526164 2.350410 3.809275 4.336208 2.507851 21 22 23 21 O 0.000000 22 H 2.507687 0.000000 23 H 3.424410 2.367176 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 -2.109733 -0.703475 -0.726928 2 6 0 -1.194224 -1.364486 0.077810 3 6 0 -0.792543 -0.779538 1.416492 4 6 0 -0.792214 0.778642 1.416927 5 6 0 -1.193781 1.364538 0.078601 6 6 0 -2.109579 0.704291 -0.726469 7 1 0 -2.649352 -1.243684 -1.502416 8 1 0 -1.088973 -2.444641 -0.013087 9 1 0 -1.508006 -1.142376 2.167504 10 1 0 -1.507405 1.141387 2.168239 11 1 0 -1.088228 2.444722 -0.011588 12 1 0 -2.649104 1.245094 -1.501608 13 6 0 0.758596 -0.694475 -0.971127 14 6 0 2.403993 -0.000105 0.418818 15 6 0 0.758491 0.694764 -0.970815 16 1 0 0.506225 -1.344437 -1.792314 17 1 0 2.199440 -0.000228 1.498281 18 1 0 3.487456 -0.000152 0.240806 19 1 0 0.506357 1.344867 -1.791981 20 8 0 1.815916 -1.147926 -0.185925 21 8 0 1.816037 1.147921 -0.185629 22 1 0 0.181238 1.182862 1.715609 23 1 0 0.180693 -1.184314 1.715138 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100333 1.0127218 0.9486728 1|1| IMPERIAL COLLEGE-CHWS-282|FTS|RB3LYP|6-31G(d)|C9H12O2|AF2115|14-D ec-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine pop=full gfprint||Title Card Required||0, 1|C,2.87925694,-4.19504638,0.|C,1.96374794,-3.53403538,0.804738|C,1.56 206694,-4.11898338,2.14342|C,1.56173794,-5.67716338,2.143855|C,1.96330 494,-6.26305938,0.805529|C,2.87910294,-5.60281238,0.000459|H,3.4188759 4,-3.65483638,-0.775488|H,1.85849594,-2.45388038,0.713841|H,2.27752994 ,-3.75614538,2.894432|H,2.27692894,-6.03990838,2.895167|H,1.85775194,- 7.34324338,0.71534|H,3.41862794,-6.14361438,-0.77468|C,0.01092794,-4.2 0404638,-0.244199|C,-1.63446906,-4.89841738,1.145746|C,0.01103294,-5.5 9328538,-0.243887|H,0.26329894,-3.55408438,-1.065386|H,-1.42991606,-4. 89829338,2.225209|H,-2.71793206,-4.89837038,0.967734|H,0.26316694,-6.2 4338838,-1.065053|O,-1.04639206,-3.75059538,0.541003|O,-1.04651306,-6. 04644238,0.541299|H,0.58828594,-6.08138338,2.442537|H,0.58883094,-3.71 420738,2.442066||Version=EM64W-G09RevD.01|State=1-A|HF=-500.488669|RMS D=6.103e-009|RMSF=6.722e-006|Dipole=-0.1144202,0.0001146,-0.0983998|Po lar=0.,0.,0.,0.,0.,0.|Quadrupole=-1.1824458,-1.3267965,2.5092423,-0.00 06572,-1.9277923,0.0001595|PG=C01 [X(C9H12O2)]||@ WE ARE REACHING THE STAGE WHERE THE PROBLEMS WE MUST SOLVE ARE GOING TO BECOME INSOLUBLE WITHOUT COMPUTERS. I DO NOT FEAR COMPUTERS. I FEAR THE LACK OF THEM. -- ISSAC ASIMOV Job cpu time: 0 days 0 hours 9 minutes 45.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 12:06:26 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=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoTSDFTQ.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.87925694,-4.19504638,0. C,0,1.96374794,-3.53403538,0.804738 C,0,1.56206694,-4.11898338,2.14342 C,0,1.56173794,-5.67716338,2.143855 C,0,1.96330494,-6.26305938,0.805529 C,0,2.87910294,-5.60281238,0.000459 H,0,3.41887594,-3.65483638,-0.775488 H,0,1.85849594,-2.45388038,0.713841 H,0,2.27752994,-3.75614538,2.894432 H,0,2.27692894,-6.03990838,2.895167 H,0,1.85775194,-7.34324338,0.71534 H,0,3.41862794,-6.14361438,-0.77468 C,0,0.01092794,-4.20404638,-0.244199 C,0,-1.63446906,-4.89841738,1.145746 C,0,0.01103294,-5.59328538,-0.243887 H,0,0.26329894,-3.55408438,-1.065386 H,0,-1.42991606,-4.89829338,2.225209 H,0,-2.71793206,-4.89837038,0.967734 H,0,0.26316694,-6.24338838,-1.065053 O,0,-1.04639206,-3.75059538,0.541003 O,0,-1.04651306,-6.04644238,0.541299 H,0,0.58828594,-6.08138338,2.442537 H,0,0.58883094,-3.71420738,2.442066 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4078 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5151 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(2,13) 2.3157 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5582 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0989 calculate D2E/DX2 analytically ! ! R9 R(3,23) 1.0955 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5151 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0989 calculate D2E/DX2 analytically ! ! R12 R(4,22) 1.0955 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3866 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0891 calculate D2E/DX2 analytically ! ! R15 R(5,15) 2.3154 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0883 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.3892 calculate D2E/DX2 analytically ! ! R18 R(13,16) 1.0773 calculate D2E/DX2 analytically ! ! R19 R(13,20) 1.3929 calculate D2E/DX2 analytically ! ! R20 R(14,17) 1.0987 calculate D2E/DX2 analytically ! ! R21 R(14,18) 1.098 calculate D2E/DX2 analytically ! ! R22 R(14,20) 1.4244 calculate D2E/DX2 analytically ! ! R23 R(14,21) 1.4244 calculate D2E/DX2 analytically ! ! R24 R(15,19) 1.0773 calculate D2E/DX2 analytically ! ! R25 R(15,21) 1.3929 calculate D2E/DX2 analytically ! ! R26 R(17,22) 2.3495 calculate D2E/DX2 analytically ! ! R27 R(17,23) 2.3504 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.4536 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.2845 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.7797 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2501 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.2208 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 98.9729 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 115.5333 calculate D2E/DX2 analytically ! ! A8 A(3,2,13) 93.7236 calculate D2E/DX2 analytically ! ! A9 A(8,2,13) 99.6516 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.7292 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 107.6833 calculate D2E/DX2 analytically ! ! A12 A(2,3,23) 109.4952 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 109.2768 calculate D2E/DX2 analytically ! ! A14 A(4,3,23) 111.6669 calculate D2E/DX2 analytically ! ! A15 A(9,3,23) 105.6697 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 112.7302 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 109.2782 calculate D2E/DX2 analytically ! ! A18 A(3,4,22) 111.6682 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 107.6844 calculate D2E/DX2 analytically ! ! A20 A(5,4,22) 109.4899 calculate D2E/DX2 analytically ! ! A21 A(10,4,22) 105.6705 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 120.2489 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 115.5311 calculate D2E/DX2 analytically ! ! A24 A(4,5,15) 93.7275 calculate D2E/DX2 analytically ! ! A25 A(6,5,11) 119.2221 calculate D2E/DX2 analytically ! ! A26 A(6,5,15) 98.974 calculate D2E/DX2 analytically ! ! A27 A(11,5,15) 99.6514 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 118.4514 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 119.7778 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 120.2871 calculate D2E/DX2 analytically ! ! A31 A(2,13,15) 106.8078 calculate D2E/DX2 analytically ! ! A32 A(2,13,16) 88.4623 calculate D2E/DX2 analytically ! ! A33 A(2,13,20) 106.8933 calculate D2E/DX2 analytically ! ! A34 A(15,13,16) 127.121 calculate D2E/DX2 analytically ! ! A35 A(15,13,20) 108.9948 calculate D2E/DX2 analytically ! ! A36 A(16,13,20) 114.2765 calculate D2E/DX2 analytically ! ! A37 A(17,14,18) 110.0603 calculate D2E/DX2 analytically ! ! A38 A(17,14,20) 109.8871 calculate D2E/DX2 analytically ! ! A39 A(17,14,21) 109.8869 calculate D2E/DX2 analytically ! ! A40 A(18,14,20) 109.7867 calculate D2E/DX2 analytically ! ! A41 A(18,14,21) 109.7881 calculate D2E/DX2 analytically ! ! A42 A(20,14,21) 107.3902 calculate D2E/DX2 analytically ! ! A43 A(5,15,13) 106.8239 calculate D2E/DX2 analytically ! ! A44 A(5,15,19) 88.4858 calculate D2E/DX2 analytically ! ! A45 A(5,15,21) 106.8913 calculate D2E/DX2 analytically ! ! A46 A(13,15,19) 127.1078 calculate D2E/DX2 analytically ! ! A47 A(13,15,21) 108.9895 calculate D2E/DX2 analytically ! ! A48 A(19,15,21) 114.2709 calculate D2E/DX2 analytically ! ! A49 A(14,17,22) 104.5223 calculate D2E/DX2 analytically ! ! A50 A(14,17,23) 104.514 calculate D2E/DX2 analytically ! ! A51 A(22,17,23) 60.4857 calculate D2E/DX2 analytically ! ! A52 A(13,20,14) 106.8812 calculate D2E/DX2 analytically ! ! A53 A(14,21,15) 106.8808 calculate D2E/DX2 analytically ! ! A54 A(4,22,17) 123.5219 calculate D2E/DX2 analytically ! ! A55 A(3,23,17) 123.485 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 34.433 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -171.6777 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,13) -65.2499 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -159.483 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -5.5937 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,13) 100.8341 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.008 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 166.1572 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -166.1481 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) 0.0011 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -32.6225 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 87.9905 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,23) -157.5785 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 172.5708 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -66.8162 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,23) 47.6149 calculate D2E/DX2 analytically ! ! D17 D(13,2,3,4) 70.0213 calculate D2E/DX2 analytically ! ! D18 D(13,2,3,9) -169.3657 calculate D2E/DX2 analytically ! ! D19 D(13,2,3,23) -54.9347 calculate D2E/DX2 analytically ! ! D20 D(1,2,13,15) 56.5119 calculate D2E/DX2 analytically ! ! D21 D(1,2,13,16) -71.9908 calculate D2E/DX2 analytically ! ! D22 D(1,2,13,20) 173.0682 calculate D2E/DX2 analytically ! ! D23 D(3,2,13,15) -64.9125 calculate D2E/DX2 analytically ! ! D24 D(3,2,13,16) 166.5848 calculate D2E/DX2 analytically ! ! D25 D(3,2,13,20) 51.6439 calculate D2E/DX2 analytically ! ! D26 D(8,2,13,15) 178.394 calculate D2E/DX2 analytically ! ! D27 D(8,2,13,16) 49.8914 calculate D2E/DX2 analytically ! ! D28 D(8,2,13,20) -65.0496 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) 0.0056 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 119.7047 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,22) -123.7521 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,5) -119.6907 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,10) 0.0085 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,22) 116.5516 calculate D2E/DX2 analytically ! ! D35 D(23,3,4,5) 123.7686 calculate D2E/DX2 analytically ! ! D36 D(23,3,4,10) -116.5322 calculate D2E/DX2 analytically ! ! D37 D(23,3,4,22) 0.011 calculate D2E/DX2 analytically ! ! D38 D(2,3,23,17) 101.486 calculate D2E/DX2 analytically ! ! D39 D(4,3,23,17) -24.083 calculate D2E/DX2 analytically ! ! D40 D(9,3,23,17) -142.7937 calculate D2E/DX2 analytically ! ! D41 D(3,4,5,6) 32.617 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,11) -172.5812 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,15) -70.0302 calculate D2E/DX2 analytically ! ! D44 D(10,4,5,6) -87.9991 calculate D2E/DX2 analytically ! ! D45 D(10,4,5,11) 66.8028 calculate D2E/DX2 analytically ! ! D46 D(10,4,5,15) 169.3537 calculate D2E/DX2 analytically ! ! D47 D(22,4,5,6) 157.5712 calculate D2E/DX2 analytically ! ! D48 D(22,4,5,11) -47.6269 calculate D2E/DX2 analytically ! ! D49 D(22,4,5,15) 54.924 calculate D2E/DX2 analytically ! ! D50 D(3,4,22,17) 24.0864 calculate D2E/DX2 analytically ! ! D51 D(5,4,22,17) -101.4808 calculate D2E/DX2 analytically ! ! D52 D(10,4,22,17) 142.7999 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) -34.4413 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,12) 159.4823 calculate D2E/DX2 analytically ! ! D55 D(11,5,6,1) 171.6753 calculate D2E/DX2 analytically ! ! D56 D(11,5,6,12) 5.5988 calculate D2E/DX2 analytically ! ! D57 D(15,5,6,1) 65.2467 calculate D2E/DX2 analytically ! ! D58 D(15,5,6,12) -100.8297 calculate D2E/DX2 analytically ! ! D59 D(4,5,15,13) 64.8902 calculate D2E/DX2 analytically ! ! D60 D(4,5,15,19) -166.6093 calculate D2E/DX2 analytically ! ! D61 D(4,5,15,21) -51.6669 calculate D2E/DX2 analytically ! ! D62 D(6,5,15,13) -56.534 calculate D2E/DX2 analytically ! ! D63 D(6,5,15,19) 71.9665 calculate D2E/DX2 analytically ! ! D64 D(6,5,15,21) -173.091 calculate D2E/DX2 analytically ! ! D65 D(11,5,15,13) -178.4178 calculate D2E/DX2 analytically ! ! D66 D(11,5,15,19) -49.9173 calculate D2E/DX2 analytically ! ! D67 D(11,5,15,21) 65.0252 calculate D2E/DX2 analytically ! ! D68 D(2,13,15,5) 0.012 calculate D2E/DX2 analytically ! ! D69 D(2,13,15,19) -101.182 calculate D2E/DX2 analytically ! ! D70 D(2,13,15,21) 115.1672 calculate D2E/DX2 analytically ! ! D71 D(16,13,15,5) 101.1673 calculate D2E/DX2 analytically ! ! D72 D(16,13,15,19) -0.0267 calculate D2E/DX2 analytically ! ! D73 D(16,13,15,21) -143.6775 calculate D2E/DX2 analytically ! ! D74 D(20,13,15,5) -115.1399 calculate D2E/DX2 analytically ! ! D75 D(20,13,15,19) 143.6661 calculate D2E/DX2 analytically ! ! D76 D(20,13,15,21) 0.0153 calculate D2E/DX2 analytically ! ! D77 D(2,13,20,14) -109.431 calculate D2E/DX2 analytically ! ! D78 D(15,13,20,14) 5.6656 calculate D2E/DX2 analytically ! ! D79 D(16,13,20,14) 154.4722 calculate D2E/DX2 analytically ! ! D80 D(18,14,17,22) 148.6592 calculate D2E/DX2 analytically ! ! D81 D(18,14,17,23) -148.6388 calculate D2E/DX2 analytically ! ! D82 D(20,14,17,22) -90.3211 calculate D2E/DX2 analytically ! ! D83 D(20,14,17,23) -27.6191 calculate D2E/DX2 analytically ! ! D84 D(21,14,17,22) 27.638 calculate D2E/DX2 analytically ! ! D85 D(21,14,17,23) 90.34 calculate D2E/DX2 analytically ! ! D86 D(17,14,20,13) 110.4094 calculate D2E/DX2 analytically ! ! D87 D(18,14,20,13) -128.4065 calculate D2E/DX2 analytically ! ! D88 D(21,14,20,13) -9.0862 calculate D2E/DX2 analytically ! ! D89 D(17,14,21,15) -110.4005 calculate D2E/DX2 analytically ! ! D90 D(18,14,21,15) 128.4148 calculate D2E/DX2 analytically ! ! D91 D(20,14,21,15) 9.0953 calculate D2E/DX2 analytically ! ! D92 D(5,15,21,14) 109.4217 calculate D2E/DX2 analytically ! ! D93 D(13,15,21,14) -5.6899 calculate D2E/DX2 analytically ! ! D94 D(19,15,21,14) -154.4573 calculate D2E/DX2 analytically ! ! D95 D(14,17,22,4) 72.6345 calculate D2E/DX2 analytically ! ! D96 D(23,17,22,4) -26.0419 calculate D2E/DX2 analytically ! ! D97 D(14,17,23,3) -72.6521 calculate D2E/DX2 analytically ! ! D98 D(22,17,23,3) 26.0383 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 2.879257 -4.195046 0.000000 2 6 0 1.963748 -3.534035 0.804738 3 6 0 1.562067 -4.118983 2.143420 4 6 0 1.561738 -5.677163 2.143855 5 6 0 1.963305 -6.263059 0.805529 6 6 0 2.879103 -5.602812 0.000459 7 1 0 3.418876 -3.654836 -0.775488 8 1 0 1.858496 -2.453880 0.713841 9 1 0 2.277530 -3.756145 2.894432 10 1 0 2.276929 -6.039908 2.895167 11 1 0 1.857752 -7.343243 0.715340 12 1 0 3.418628 -6.143614 -0.774680 13 6 0 0.010928 -4.204046 -0.244199 14 6 0 -1.634469 -4.898417 1.145746 15 6 0 0.011033 -5.593285 -0.243887 16 1 0 0.263299 -3.554084 -1.065386 17 1 0 -1.429916 -4.898293 2.225209 18 1 0 -2.717932 -4.898370 0.967734 19 1 0 0.263167 -6.243388 -1.065053 20 8 0 -1.046392 -3.750595 0.541003 21 8 0 -1.046513 -6.046442 0.541299 22 1 0 0.588286 -6.081383 2.442537 23 1 0 0.588831 -3.714207 2.442066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386613 0.000000 3 C 2.516947 1.515118 0.000000 4 C 2.920384 2.558876 1.558180 0.000000 5 C 2.400942 2.729024 2.558907 1.515139 0.000000 6 C 1.407766 2.400954 2.920379 2.516967 1.386633 7 H 1.088300 2.151535 3.490444 4.007659 3.379516 8 H 2.140837 1.089071 2.214528 3.538723 3.811724 9 H 2.988720 2.124762 1.098889 2.183125 3.278242 10 H 3.485442 3.278319 2.183141 1.098887 2.124793 11 H 3.386197 3.811731 3.538742 2.214521 1.089070 12 H 2.165171 3.379518 4.007650 3.490482 2.151579 13 C 2.878719 2.315748 2.848507 3.205914 3.025432 14 C 4.709691 3.863287 3.438126 3.437791 3.862897 15 C 3.200197 3.025429 3.206011 2.848339 2.315435 16 H 2.896397 2.527705 3.507470 4.061113 3.705252 17 H 4.900519 3.923760 3.092891 3.092451 3.923267 18 H 5.723609 4.879150 4.506448 4.506146 4.878798 19 H 3.489122 3.705224 4.061347 3.507704 2.527832 20 O 3.987598 3.029422 3.083425 3.617062 3.929469 21 O 4.374053 3.929791 3.617538 3.083428 3.029149 22 H 3.843540 3.326148 2.211048 1.095543 2.145572 23 H 3.382446 2.145624 1.095546 2.211035 3.326271 6 7 8 9 10 6 C 0.000000 7 H 2.165193 0.000000 8 H 3.386196 2.468842 0.000000 9 H 3.485276 3.844639 2.574191 0.000000 10 H 2.988813 4.523972 4.218159 2.283763 0.000000 11 H 2.140867 4.273643 4.889363 4.218048 2.574109 12 H 1.088299 2.488778 4.273622 4.523770 3.844738 13 C 3.200442 3.492565 2.719270 3.897320 4.284947 14 C 4.709585 5.547425 4.285220 4.434684 4.434243 15 C 2.878476 3.956460 3.766461 4.284990 3.897104 16 H 3.489376 3.170467 2.630732 4.447259 5.091169 17 H 4.900358 5.836193 4.367269 3.936689 3.936093 18 H 5.723518 6.499662 5.194582 5.474622 5.474189 19 H 2.896338 4.091815 4.479945 5.091322 4.447469 20 O 4.374061 4.656279 3.185862 4.072728 4.671992 21 O 3.987452 5.233871 4.623348 4.672468 4.072592 22 H 3.382398 4.925044 4.214333 2.909379 1.748745 23 H 3.843647 4.285479 2.487415 1.748742 2.909271 11 12 13 14 15 11 H 0.000000 12 H 2.468928 0.000000 13 C 3.766435 3.956735 0.000000 14 C 4.284627 5.547282 2.263058 0.000000 15 C 2.718978 3.492321 1.389239 2.263095 0.000000 16 H 4.480066 4.092221 1.077260 3.209028 2.212880 17 H 4.366491 5.835969 2.942106 1.098673 2.942071 18 H 5.194034 6.499539 3.065541 1.097989 3.065645 19 H 2.631004 3.170364 2.212768 3.208988 1.077274 20 O 4.622939 5.233924 1.392870 1.424445 2.264886 21 O 3.185395 4.656042 2.264865 1.424433 1.392936 22 H 2.487377 4.285463 3.328106 2.832263 2.790759 23 H 4.214457 4.925162 2.791045 2.832995 3.328532 16 17 18 19 20 16 H 0.000000 17 H 3.937244 0.000000 18 H 3.850769 1.800063 0.000000 19 H 2.689304 3.937212 3.850746 0.000000 20 O 2.081920 2.073849 2.072084 3.241663 0.000000 21 O 3.241742 2.073836 2.072090 2.081926 2.295847 22 H 4.335710 2.349484 3.808627 3.526349 3.423533 23 H 3.526164 2.350410 3.809275 4.336208 2.507851 21 22 23 21 O 0.000000 22 H 2.507687 0.000000 23 H 3.424410 2.367176 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 -2.109733 -0.703475 -0.726928 2 6 0 -1.194224 -1.364486 0.077810 3 6 0 -0.792543 -0.779538 1.416492 4 6 0 -0.792214 0.778642 1.416927 5 6 0 -1.193781 1.364538 0.078601 6 6 0 -2.109579 0.704291 -0.726469 7 1 0 -2.649352 -1.243684 -1.502416 8 1 0 -1.088973 -2.444641 -0.013087 9 1 0 -1.508006 -1.142376 2.167504 10 1 0 -1.507405 1.141387 2.168239 11 1 0 -1.088228 2.444722 -0.011588 12 1 0 -2.649104 1.245094 -1.501608 13 6 0 0.758596 -0.694475 -0.971127 14 6 0 2.403993 -0.000105 0.418818 15 6 0 0.758491 0.694764 -0.970815 16 1 0 0.506225 -1.344437 -1.792314 17 1 0 2.199440 -0.000228 1.498281 18 1 0 3.487456 -0.000152 0.240806 19 1 0 0.506357 1.344867 -1.791981 20 8 0 1.815916 -1.147926 -0.185925 21 8 0 1.816037 1.147921 -0.185629 22 1 0 0.181238 1.182862 1.715609 23 1 0 0.180693 -1.184314 1.715138 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100333 1.0127218 0.9486728 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.986817904638 -1.329374289540 -1.373694953553 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 -3.986817904638 -1.329374289540 -1.373694953553 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 -3.986817904638 -1.329374289540 -1.373694953553 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.986817904638 -1.329374289540 -1.373694953553 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.256756880880 -2.578504408299 0.147039475173 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 -2.256756880880 -2.578504408299 0.147039475173 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 -2.256756880880 -2.578504408299 0.147039475173 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.256756880880 -2.578504408299 0.147039475173 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.497689569400 -1.473113043364 2.676781834196 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 -1.497689569400 -1.473113043364 2.676781834196 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 -1.497689569400 -1.473113043364 2.676781834196 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.497689569400 -1.473113043364 2.676781834196 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.497067240305 1.471420422247 2.677603865064 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 -1.497067240305 1.471420422247 2.677603865064 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 -1.497067240305 1.471420422247 2.677603865064 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.497067240305 1.471420422247 2.677603865064 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -2.255918665243 2.578603561599 0.148534248544 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 -2.255918665243 2.578603561599 0.148534248544 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 -2.255918665243 2.578603561599 0.148534248544 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -2.255918665243 2.578603561599 0.148534248544 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -3.986526336423 1.330917909587 -1.372827569259 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 -3.986526336423 1.330917909587 -1.372827569259 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 -3.986526336423 1.330917909587 -1.372827569259 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -3.986526336423 1.330917909587 -1.372827569259 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -5.006550241944 -2.350223032813 -2.839154892893 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 -5.006550241944 -2.350223032813 -2.839154892893 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -2.057859848246 -4.619701580517 -0.024730961128 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 -2.057859848246 -4.619701580517 -0.024730961128 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -2.849718839471 -2.158777214246 4.095988836707 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 -2.849718839471 -2.158777214246 4.095988836707 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -2.848582221188 2.156909407937 4.097377785415 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 -2.848582221188 2.156909407937 4.097377785415 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -2.056451980422 4.619855453457 -0.021898261655 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 -2.056451980422 4.619855453457 -0.021898261655 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -5.006080616832 2.352885792641 -2.837627994177 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 -5.006080616832 2.352885792641 -2.837627994177 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 1.433538367895 -1.312367875767 -1.835164185478 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 C13 Shell 38 SP 3 bf 104 - 107 1.433538367895 -1.312367875767 -1.835164185478 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 C13 Shell 39 SP 1 bf 108 - 111 1.433538367895 -1.312367875767 -1.835164185478 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 1.433538367895 -1.312367875767 -1.835164185478 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 4.542888349243 -0.000197494446 0.791451204296 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 C14 Shell 42 SP 3 bf 119 - 122 4.542888349243 -0.000197494446 0.791451204296 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 C14 Shell 43 SP 1 bf 123 - 126 4.542888349243 -0.000197494446 0.791451204296 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 4.542888349243 -0.000197494446 0.791451204296 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 45 S 6 bf 133 - 133 1.433340489798 1.312913367397 -1.834574590925 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 46 SP 3 bf 134 - 137 1.433340489798 1.312913367397 -1.834574590925 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 47 SP 1 bf 138 - 141 1.433340489798 1.312913367397 -1.834574590925 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 48 D 1 bf 142 - 147 1.433340489798 1.312913367397 -1.834574590925 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 49 S 3 bf 148 - 148 0.956626039898 -2.540617953881 -3.386982719364 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 50 S 1 bf 149 - 149 0.956626039898 -2.540617953881 -3.386982719364 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 51 S 3 bf 150 - 150 4.156339199534 -0.000431740513 2.831340644879 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 52 S 1 bf 151 - 151 4.156339199534 -0.000431740513 2.831340644879 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 6.590336694339 -0.000286735173 0.455057275928 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 6.590336694339 -0.000286735173 0.455057275928 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 0.956876535178 2.541430094141 -3.386353440562 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 0.956876535178 2.541430094141 -3.386353440562 0.1612777588D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.431583425433 -2.169266493828 -0.351347446484 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 O20 Shell 58 SP 3 bf 157 - 160 3.431583425433 -2.169266493828 -0.351347446484 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 O20 Shell 59 SP 1 bf 161 - 164 3.431583425433 -2.169266493828 -0.351347446484 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.431583425433 -2.169266493828 -0.351347446484 0.8000000000D+00 0.1000000000D+01 Atom O21 Shell 61 S 6 bf 171 - 171 3.431812979896 2.169255579132 -0.350788087549 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 O21 Shell 62 SP 3 bf 172 - 175 3.431812979896 2.169255579132 -0.350788087549 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 O21 Shell 63 SP 1 bf 176 - 179 3.431812979896 2.169255579132 -0.350788087549 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O21 Shell 64 D 1 bf 180 - 185 3.431812979896 2.169255579132 -0.350788087549 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 0.342490601241 2.235285139094 3.242031045887 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 0.342490601241 2.235285139094 3.242031045887 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 0.341459775011 -2.238029209033 3.241140984878 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 0.341459775011 -2.238029209033 3.241140984878 0.1612777588D+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 650.5296786414 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: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 2\ExoTSDFTQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668983 A.U. after 1 cycles NFock= 1 Conv=0.46D-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 8.75D+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= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.83D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-06 1.29D-04. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.85D-13 1.03D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.73D-16 3.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 404 with 72 vectors. Isotropic polarizability for W= 0.000000 101.29 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 -- -19.17684 -19.17683 -10.29229 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18642 -10.18037 -10.18020 -10.16937 Alpha occ. eigenvalues -- -10.16887 -1.10717 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53238 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44356 -0.44103 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38964 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31943 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01018 0.08378 0.11233 0.11913 Alpha virt. eigenvalues -- 0.12246 0.12315 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16395 0.17144 0.17764 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22889 0.23611 0.24271 0.24911 Alpha virt. eigenvalues -- 0.30439 0.31361 0.32661 0.37012 0.43214 Alpha virt. eigenvalues -- 0.47398 0.47795 0.49141 0.50830 0.52316 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60743 0.61334 0.61822 0.63630 0.66308 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77537 0.79574 0.79876 0.81072 0.82846 Alpha virt. eigenvalues -- 0.84210 0.85443 0.86451 0.88060 0.88444 Alpha virt. eigenvalues -- 0.88519 0.88708 0.89806 0.91387 0.93716 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00794 1.01437 1.02294 Alpha virt. eigenvalues -- 1.02724 1.09207 1.09919 1.11412 1.14917 Alpha virt. eigenvalues -- 1.15188 1.18945 1.20406 1.25127 1.26437 Alpha virt. eigenvalues -- 1.36724 1.37050 1.39831 1.42697 1.43216 Alpha virt. eigenvalues -- 1.43856 1.47573 1.49204 1.52644 1.58533 Alpha virt. eigenvalues -- 1.63999 1.66108 1.72045 1.72344 1.75842 Alpha virt. eigenvalues -- 1.77089 1.79420 1.85998 1.87778 1.88533 Alpha virt. eigenvalues -- 1.90844 1.93560 1.95825 1.97653 1.97837 Alpha virt. eigenvalues -- 1.98099 2.00051 2.01935 2.04163 2.08887 Alpha virt. eigenvalues -- 2.12023 2.14083 2.16013 2.23016 2.25487 Alpha virt. eigenvalues -- 2.26202 2.27994 2.29192 2.30960 2.31854 Alpha virt. eigenvalues -- 2.37114 2.40147 2.43432 2.44807 2.45143 Alpha virt. eigenvalues -- 2.48406 2.52221 2.54537 2.59888 2.62738 Alpha virt. eigenvalues -- 2.64515 2.67568 2.69295 2.69441 2.73615 Alpha virt. eigenvalues -- 2.76588 2.80389 2.86683 2.87996 2.94454 Alpha virt. eigenvalues -- 3.10573 3.13111 4.00618 4.10573 4.12765 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36206 4.37017 4.44859 Alpha virt. eigenvalues -- 4.48935 4.64964 4.87448 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29229 -10.23860 -10.23802 1 1 C 1S 0.00002 0.00000 -0.00002 -0.00009 0.00004 2 2S 0.00011 -0.00001 -0.00007 -0.00010 0.00006 3 2PX 0.00001 0.00000 -0.00002 -0.00007 0.00005 4 2PY 0.00000 0.00001 -0.00005 -0.00001 0.00000 5 2PZ -0.00002 -0.00001 0.00001 0.00003 0.00001 6 3S -0.00114 0.00027 0.00019 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0.002385 0.000137 0.006076 3 C 0.005697 -0.051199 0.375825 -0.034062 0.005215 -0.000156 4 C -0.000156 0.005215 -0.034065 0.375818 -0.051198 0.005697 5 C 0.006076 0.000137 0.002384 -0.039431 0.361912 -0.052123 6 C -0.051749 0.007379 0.001688 -0.005864 -0.042415 0.367131 7 H 0.624210 -0.007995 -0.000050 -0.000001 -0.000145 -0.007408 8 H -0.007995 0.613642 -0.000655 -0.000112 -0.000004 -0.000145 9 H -0.000050 -0.000655 0.602097 -0.012447 -0.000112 -0.000001 10 H -0.000001 -0.000112 -0.012447 0.602091 -0.000657 -0.000050 11 H -0.000145 -0.000004 -0.000112 -0.000657 0.613629 -0.007993 12 H -0.007408 -0.000145 -0.000001 -0.000050 -0.007993 0.624212 13 C 0.000631 -0.008903 0.002064 0.000342 0.001100 -0.000074 14 C 0.000000 -0.000038 -0.000014 -0.000014 -0.000038 0.000000 15 C -0.000074 0.001099 0.000341 0.002065 -0.008908 0.000631 16 H 0.000297 -0.000379 -0.000059 0.000003 -0.000034 0.000020 17 H 0.000000 0.000009 0.000088 0.000089 0.000009 0.000000 18 H 0.000000 0.000000 -0.000002 -0.000002 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-0.000034 0.000009 0.000000 12 H -0.000074 0.000000 0.000631 0.000020 0.000000 0.000000 13 C 4.923648 -0.058175 0.490200 0.381042 0.004891 0.003980 14 C -0.058175 4.669088 -0.058175 0.005650 0.360610 0.366237 15 C 0.490200 -0.058175 4.923747 -0.042175 0.004885 0.003985 16 H 0.381042 0.005650 -0.042175 0.540666 -0.000394 0.000081 17 H 0.004891 0.360610 0.004885 -0.000394 0.665583 -0.072748 18 H 0.003980 0.366237 0.003985 0.000081 -0.072748 0.618245 19 H -0.042173 0.005649 0.381029 -0.000193 -0.000394 0.000081 20 O 0.230672 0.255641 -0.039182 -0.036734 -0.050955 -0.035459 21 O -0.039177 0.255664 0.230641 0.002500 -0.050960 -0.035461 22 H 0.000553 -0.000292 -0.010504 -0.000050 -0.001804 0.000259 23 H -0.010500 -0.000291 0.000554 0.000522 -0.001801 0.000259 19 20 21 22 23 1 C 0.002106 0.000580 0.000474 0.001073 0.003493 2 C 0.001041 -0.010794 -0.000388 0.001388 -0.033808 3 C 0.000286 -0.004487 0.000320 -0.027676 0.352753 4 C 0.000462 0.000321 -0.004494 0.352744 -0.027673 5 C -0.018635 -0.000389 -0.010797 -0.033822 0.001389 6 C -0.004215 0.000474 0.000581 0.003494 0.001073 7 H 0.000020 -0.000014 0.000001 0.000017 -0.000199 8 H -0.000034 0.000523 -0.000011 -0.000156 -0.000667 9 H 0.000003 0.000029 -0.000028 0.004405 -0.042568 10 H -0.000059 -0.000028 0.000029 -0.042566 0.004404 11 H -0.000380 -0.000011 0.000524 -0.000666 -0.000156 12 H 0.000298 0.000001 -0.000014 -0.000199 0.000017 13 C -0.042173 0.230672 -0.039177 0.000553 -0.010500 14 C 0.005649 0.255641 0.255664 -0.000292 -0.000291 15 C 0.381029 -0.039182 0.230641 -0.010504 0.000554 16 H -0.000193 -0.036734 0.002500 -0.000050 0.000522 17 H -0.000394 -0.050955 -0.050960 -0.001804 -0.001801 18 H 0.000081 -0.035459 -0.035461 0.000259 0.000259 19 H 0.540714 0.002500 -0.036735 0.000522 -0.000050 20 O 0.002500 8.190535 -0.042487 0.000123 0.013069 21 O -0.036735 -0.042487 8.190584 0.013072 0.000123 22 H 0.000522 0.000123 0.013072 0.605960 -0.012411 23 H -0.000050 0.013069 0.000123 -0.012411 0.605934 Mulliken charges: 1 1 C -0.110668 2 C -0.149491 3 C -0.285515 4 C -0.285524 5 C -0.149457 6 C -0.110659 7 H 0.115831 8 H 0.122799 9 H 0.146382 10 H 0.146379 11 H 0.122811 12 H 0.115828 13 C 0.074800 14 C 0.199129 15 C 0.074751 16 H 0.168179 17 H 0.140543 18 H 0.150551 19 H 0.168155 20 O -0.473929 21 O -0.473962 22 H 0.146533 23 H 0.146534 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005163 2 C -0.026691 3 C 0.007401 4 C 0.007388 5 C -0.026646 6 C 0.005169 13 C 0.242979 14 C 0.490223 15 C 0.242906 20 O -0.473929 21 O -0.473962 APT charges: 1 1 C -0.099123 2 C 0.123482 3 C 0.068955 4 C 0.068954 5 C 0.123552 6 C -0.099263 7 H 0.001916 8 H -0.027108 9 H -0.041906 10 H -0.041901 11 H -0.027087 12 H 0.001922 13 C 0.345813 14 C 0.788370 15 C 0.345733 16 H 0.008193 17 H -0.070692 18 H -0.078289 19 H 0.008148 20 O -0.678569 21 O -0.678482 22 H -0.021314 23 H -0.021303 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097207 2 C 0.096374 3 C 0.005746 4 C 0.005739 5 C 0.096465 6 C -0.097341 13 C 0.354005 14 C 0.639389 15 C 0.353881 20 O -0.678569 21 O -0.678482 Electronic spatial extent (au): = 1462.8924 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2908 Y= -0.0003 Z= -0.2501 Tot= 0.3836 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0633 YY= -66.2574 ZZ= -61.0978 XY= -0.0009 XZ= 2.5929 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5904 YY= -1.7846 ZZ= 3.3750 XY= -0.0009 XZ= 2.5929 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3318 YYY= 0.0021 ZZZ= -4.5917 XYY= -4.5850 XXY= -0.0032 XXZ= 2.3265 XZZ= 4.2924 YZZ= -0.0016 YYZ= -4.6302 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3578 YYYY= -454.0214 ZZZZ= -400.8246 XXXY= -0.0085 XXXZ= 25.2492 YYYX= -0.0013 YYYZ= 0.0018 ZZZX= -1.4225 ZZZY= 0.0054 XXYY= -270.3099 XXZZ= -230.4615 YYZZ= -137.0180 XXYZ= -0.0055 YYXZ= 2.4754 ZZXY= 0.0008 N-N= 6.505296786414D+02 E-N=-2.466027588697D+03 KE= 4.958565224751D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176844 29.026242 2 O -19.176826 29.026263 3 O -10.292294 15.888379 4 O -10.238604 15.880972 5 O -10.238022 15.892084 6 O -10.186440 15.889727 7 O -10.186416 15.884789 8 O -10.180374 15.882765 9 O -10.180198 15.889178 10 O -10.169369 15.876089 11 O -10.168867 15.885790 12 O -1.107167 2.296504 13 O -1.013194 2.785722 14 O -0.829083 1.400509 15 O -0.765907 1.721665 16 O -0.733696 1.473755 17 O -0.728676 1.513911 18 O -0.643756 1.895247 19 O -0.614531 1.756501 20 O -0.603988 1.457210 21 O -0.584676 1.408516 22 O -0.532377 1.336032 23 O -0.511541 1.178831 24 O -0.494176 0.996055 25 O -0.470199 1.352490 26 O -0.446706 1.573952 27 O -0.443558 1.142945 28 O -0.441032 1.573848 29 O -0.405575 1.357441 30 O -0.397903 1.212952 31 O -0.389641 1.718979 32 O -0.384149 1.292392 33 O -0.373292 1.575659 34 O -0.355257 2.365860 35 O -0.348823 1.413733 36 O -0.328582 1.797281 37 O -0.319428 1.469983 38 O -0.317080 1.391305 39 O -0.286259 1.368445 40 O -0.198008 1.279547 41 O -0.185601 1.798716 42 V -0.006983 1.479580 43 V 0.010179 1.673696 44 V 0.083784 0.940097 45 V 0.112325 0.984597 46 V 0.119130 1.770273 47 V 0.122458 1.842791 48 V 0.123149 0.999995 49 V 0.135168 1.073478 50 V 0.144239 1.535399 51 V 0.145255 1.041178 52 V 0.163946 1.653375 53 V 0.171439 1.388276 54 V 0.177644 1.367850 55 V 0.192703 1.271005 56 V 0.197769 2.353518 57 V 0.202998 1.219635 58 V 0.228895 1.314096 59 V 0.236109 1.143546 60 V 0.242715 1.412754 61 V 0.249114 1.439856 62 V 0.304385 1.683458 63 V 0.313609 1.479594 64 V 0.326611 1.752416 65 V 0.370120 2.525527 66 V 0.432136 1.929529 67 V 0.473979 1.814310 68 V 0.477946 1.842694 69 V 0.491408 1.616111 70 V 0.508300 2.036371 71 V 0.523164 2.095611 72 V 0.546526 2.522439 73 V 0.547867 1.755759 74 V 0.548666 2.107941 75 V 0.568911 2.371759 76 V 0.579344 2.171949 77 V 0.607430 2.323684 78 V 0.613344 1.950989 79 V 0.618217 1.942386 80 V 0.636305 2.358891 81 V 0.663081 2.521713 82 V 0.678629 2.532028 83 V 0.712832 2.399549 84 V 0.722934 2.418533 85 V 0.740938 2.512527 86 V 0.751901 2.579518 87 V 0.775370 2.174895 88 V 0.795736 2.393525 89 V 0.798764 2.614806 90 V 0.810718 2.532834 91 V 0.828464 2.500872 92 V 0.842099 2.285850 93 V 0.854431 2.766040 94 V 0.864511 2.706357 95 V 0.880602 2.596974 96 V 0.884441 2.489277 97 V 0.885192 2.711351 98 V 0.887084 2.867968 99 V 0.898062 2.577270 100 V 0.913868 2.700552 101 V 0.937157 2.656138 102 V 0.940303 2.589434 103 V 0.951231 2.714806 104 V 1.007938 2.256281 105 V 1.014371 2.336458 106 V 1.022935 2.836068 107 V 1.027243 2.464792 108 V 1.092072 3.076195 109 V 1.099189 2.654204 110 V 1.114123 2.823766 111 V 1.149167 2.615953 112 V 1.151883 2.999681 113 V 1.189451 2.470883 114 V 1.204063 2.548202 115 V 1.251270 2.394779 116 V 1.264372 2.522629 117 V 1.367239 2.620139 118 V 1.370498 2.851626 119 V 1.398306 2.557496 120 V 1.426974 2.655215 121 V 1.432160 2.569754 122 V 1.438565 2.643713 123 V 1.475735 2.604505 124 V 1.492045 2.727378 125 V 1.526441 2.731817 126 V 1.585330 2.729133 127 V 1.639991 2.848093 128 V 1.661082 2.867872 129 V 1.720447 2.847076 130 V 1.723438 2.956723 131 V 1.758423 2.889989 132 V 1.770886 3.084077 133 V 1.794196 3.089660 134 V 1.859982 3.080307 135 V 1.877776 3.223040 136 V 1.885333 3.369036 137 V 1.908437 3.243993 138 V 1.935605 3.247676 139 V 1.958246 3.419342 140 V 1.976529 3.549507 141 V 1.978371 3.699575 142 V 1.980993 3.551473 143 V 2.000514 3.502309 144 V 2.019353 3.666880 145 V 2.041628 3.521093 146 V 2.088870 3.490858 147 V 2.120233 3.689767 148 V 2.140833 3.518098 149 V 2.160134 3.640337 150 V 2.230155 3.506094 151 V 2.254872 3.549660 152 V 2.262022 3.557678 153 V 2.279941 3.600185 154 V 2.291917 3.680553 155 V 2.309600 3.817095 156 V 2.318543 3.601945 157 V 2.371139 3.779114 158 V 2.401472 3.844844 159 V 2.434323 3.874978 160 V 2.448069 3.771443 161 V 2.451427 3.854131 162 V 2.484059 3.927471 163 V 2.522213 3.909126 164 V 2.545374 4.007484 165 V 2.598879 4.362505 166 V 2.627384 4.427766 167 V 2.645152 4.262123 168 V 2.675679 4.223161 169 V 2.692948 4.304505 170 V 2.694408 4.369047 171 V 2.736152 4.291601 172 V 2.765878 4.302949 173 V 2.803895 4.577729 174 V 2.866834 4.485816 175 V 2.879963 4.651946 176 V 2.944538 4.768053 177 V 3.105731 4.916500 178 V 3.131115 4.838580 179 V 4.006177 10.862328 180 V 4.105727 10.794514 181 V 4.127652 10.147700 182 V 4.252024 10.394509 183 V 4.268090 10.250364 184 V 4.362059 10.479318 185 V 4.370173 10.258803 186 V 4.448590 10.340635 187 V 4.489345 10.367725 188 V 4.649642 10.705346 189 V 4.874482 11.552485 Total kinetic energy from orbitals= 4.958565224751D+02 Exact polarizability: 121.190 -0.004 96.577 6.401 0.002 86.091 Approx polarizability: 204.027 -0.014 180.117 8.210 0.011 127.240 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 --- -528.8391 -6.4038 -0.0013 -0.0011 -0.0009 1.7512 Low frequencies --- 12.5937 98.5485 123.4934 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5811992 5.1138261 8.9920850 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 -- -528.8391 98.5439 123.4900 Red. masses -- 6.9482 4.2688 2.4735 Frc consts -- 1.1449 0.0244 0.0222 IR Inten -- 0.4134 0.0099 10.1179 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 0.33 0.08 -0.14 0.19 0.06 0.01 0.01 0.00 0.03 3 6 0.00 0.00 0.02 0.07 0.15 0.02 -0.03 0.00 0.04 4 6 0.00 0.00 0.02 -0.07 0.15 -0.02 -0.03 0.00 0.04 5 6 0.33 -0.08 -0.14 -0.19 0.06 -0.01 0.01 0.00 0.03 6 6 0.01 -0.06 -0.03 -0.08 -0.09 -0.02 0.02 0.00 0.02 7 1 -0.16 -0.01 0.14 0.14 -0.17 0.03 0.03 0.00 0.01 8 1 0.16 0.06 -0.05 0.31 0.06 0.07 0.01 0.00 0.03 9 1 -0.11 -0.02 -0.10 0.07 0.10 -0.02 -0.06 0.01 0.02 10 1 -0.11 0.02 -0.10 -0.07 0.10 0.02 -0.06 -0.01 0.01 11 1 0.16 -0.06 -0.05 -0.31 0.06 -0.07 0.02 0.00 0.03 12 1 -0.16 0.01 0.14 -0.14 -0.17 -0.03 0.03 0.00 0.01 13 6 -0.28 -0.10 0.20 -0.05 0.06 -0.06 0.00 0.00 -0.02 14 6 -0.04 0.00 -0.01 0.00 -0.18 0.00 -0.18 0.00 0.15 15 6 -0.28 0.10 0.20 0.05 0.06 0.06 0.00 0.00 -0.02 16 1 0.23 0.15 -0.19 -0.07 0.18 -0.15 -0.04 0.00 -0.01 17 1 -0.04 0.00 -0.01 0.00 -0.30 0.00 -0.67 0.00 0.06 18 1 -0.04 0.00 -0.01 0.00 -0.18 0.00 -0.11 0.00 0.63 19 1 0.23 -0.15 -0.19 0.07 0.18 0.15 -0.04 0.00 -0.01 20 8 -0.03 0.02 -0.03 -0.03 -0.08 -0.15 0.09 0.01 -0.13 21 8 -0.03 -0.02 -0.03 0.03 -0.08 0.15 0.09 -0.01 -0.13 22 1 -0.03 -0.01 0.14 -0.09 0.24 -0.08 -0.04 0.01 0.08 23 1 -0.03 0.01 0.14 0.09 0.24 0.08 -0.04 -0.01 0.08 4 5 6 A A A Frequencies -- 135.1431 173.0365 200.0550 Red. masses -- 4.5174 4.0329 1.8494 Frc consts -- 0.0486 0.0711 0.0436 IR Inten -- 0.0264 0.4383 0.0462 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 0.21 0.07 -0.16 0.04 0.00 -0.06 0.00 -0.02 0.01 3 6 -0.03 -0.01 -0.05 0.21 0.00 -0.11 -0.16 0.01 0.05 4 6 0.03 -0.01 0.05 0.21 0.00 -0.11 0.16 0.01 -0.05 5 6 -0.21 0.07 0.16 0.04 0.00 -0.06 0.00 -0.02 -0.01 6 6 -0.08 0.02 0.08 -0.05 0.00 0.06 -0.02 -0.03 0.02 7 1 0.16 0.05 -0.15 -0.15 0.00 0.13 0.06 -0.02 -0.06 8 1 0.28 0.08 -0.22 0.04 0.00 -0.07 0.03 -0.01 0.02 9 1 -0.20 -0.04 -0.23 0.30 0.00 -0.02 -0.42 0.21 -0.10 10 1 0.20 -0.04 0.23 0.30 -0.01 -0.02 0.42 0.21 0.10 11 1 -0.28 0.08 0.22 0.04 0.00 -0.07 -0.03 -0.01 -0.02 12 1 -0.16 0.05 0.15 -0.15 0.00 0.13 -0.06 -0.02 0.06 13 6 -0.06 -0.07 0.09 0.02 0.00 -0.09 0.01 0.02 0.00 14 6 0.00 0.02 0.00 -0.19 0.00 0.16 0.00 0.00 0.00 15 6 0.06 -0.07 -0.09 0.02 -0.01 -0.09 -0.01 0.02 0.00 16 1 0.09 -0.09 0.06 0.09 -0.01 -0.10 0.00 0.03 -0.01 17 1 0.00 0.21 0.00 -0.30 0.00 0.13 0.00 -0.05 0.00 18 1 0.00 -0.06 0.00 -0.17 0.00 0.27 0.00 0.05 0.00 19 1 -0.09 -0.09 -0.06 0.09 0.01 -0.10 0.00 0.03 0.01 20 8 -0.08 -0.02 0.18 -0.12 0.00 0.09 0.04 0.01 -0.05 21 8 0.08 -0.02 -0.18 -0.12 0.00 0.09 -0.04 0.01 0.05 22 1 0.10 -0.05 -0.12 0.24 0.02 -0.23 0.31 -0.16 -0.31 23 1 -0.10 -0.05 0.13 0.24 -0.02 -0.23 -0.31 -0.16 0.31 7 8 9 A A A Frequencies -- 244.2763 278.3917 369.6715 Red. masses -- 6.9562 4.5426 3.0235 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3909 0.2542 0.6327 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 0.06 0.10 -0.08 0.05 -0.01 0.10 0.12 0.01 -0.04 3 6 0.04 0.08 -0.05 0.00 0.00 0.11 -0.13 0.00 0.04 4 6 -0.04 0.08 0.05 0.00 0.00 0.11 -0.13 0.00 0.04 5 6 -0.06 0.10 0.08 0.05 0.01 0.10 0.12 -0.01 -0.04 6 6 -0.02 0.12 0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 7 1 0.02 0.14 -0.05 0.46 0.00 -0.23 -0.15 0.02 0.18 8 1 0.00 0.09 -0.06 0.08 -0.01 0.12 0.20 0.03 -0.08 9 1 0.05 0.00 -0.07 -0.02 -0.01 0.09 -0.32 0.00 -0.15 10 1 -0.05 0.00 0.07 -0.02 0.01 0.09 -0.32 0.00 -0.15 11 1 0.00 0.09 0.06 0.08 0.01 0.12 0.20 -0.03 -0.08 12 1 -0.02 0.14 0.05 0.46 0.00 -0.23 -0.15 -0.02 0.18 13 6 0.12 -0.25 0.00 -0.05 0.01 -0.12 0.12 0.00 -0.16 14 6 0.00 0.05 0.00 -0.13 0.00 -0.05 0.00 0.00 -0.01 15 6 -0.12 -0.25 0.00 -0.05 -0.01 -0.12 0.12 0.00 -0.16 16 1 0.22 -0.31 0.01 -0.08 -0.03 -0.07 0.18 -0.01 -0.17 17 1 0.00 -0.08 0.00 -0.04 0.00 -0.04 0.05 0.00 0.00 18 1 0.00 0.35 0.00 -0.14 0.00 -0.13 -0.01 0.00 -0.07 19 1 -0.22 -0.31 -0.01 -0.08 0.03 -0.07 0.18 0.01 -0.17 20 8 0.31 -0.06 -0.10 -0.17 -0.01 0.01 -0.03 -0.01 0.03 21 8 -0.31 -0.06 0.10 -0.17 0.01 0.01 -0.03 0.01 0.03 22 1 -0.05 0.10 0.06 -0.01 0.00 0.14 -0.19 -0.01 0.28 23 1 0.05 0.10 -0.06 -0.01 0.00 0.14 -0.19 0.01 0.28 10 11 12 A A A Frequencies -- 507.8196 539.4767 592.9100 Red. masses -- 4.7190 4.0279 3.8947 Frc consts -- 0.7170 0.6907 0.8067 IR Inten -- 6.5650 0.8399 0.0383 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 0.11 0.05 -0.02 0.02 0.03 0.14 -0.10 -0.04 -0.01 3 6 0.02 -0.11 0.05 0.03 -0.15 0.16 -0.01 0.06 -0.04 4 6 -0.02 -0.11 -0.05 -0.03 -0.15 -0.16 0.01 0.06 0.04 5 6 -0.11 0.05 0.02 -0.02 0.03 -0.14 0.11 -0.03 0.01 6 6 0.14 0.04 -0.20 -0.21 0.14 0.00 -0.04 -0.06 0.16 7 1 -0.31 -0.03 0.37 0.45 0.05 -0.11 0.18 0.04 -0.33 8 1 -0.03 0.03 -0.06 -0.01 0.05 -0.10 0.05 -0.02 0.02 9 1 -0.10 -0.10 -0.06 0.09 -0.09 0.25 0.17 0.03 0.11 10 1 0.10 -0.10 0.06 -0.09 -0.09 -0.25 -0.17 0.03 -0.11 11 1 0.03 0.03 0.06 0.01 0.05 0.10 -0.05 -0.02 -0.02 12 1 0.31 -0.03 -0.37 -0.45 0.05 0.11 -0.18 0.04 0.33 13 6 -0.20 0.00 0.17 0.00 0.00 0.03 -0.19 0.00 0.18 14 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 15 6 0.20 0.00 -0.17 0.00 0.00 -0.03 0.19 0.00 -0.18 16 1 -0.13 0.03 0.12 -0.10 -0.05 0.11 -0.24 -0.04 0.23 17 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 18 1 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 19 1 0.13 0.03 -0.12 0.10 -0.05 -0.11 0.23 -0.04 -0.23 20 8 0.06 0.03 -0.06 0.01 -0.01 -0.01 0.05 0.03 -0.06 21 8 -0.06 0.03 0.06 -0.01 -0.01 0.01 -0.05 0.03 0.06 22 1 0.02 -0.10 -0.17 -0.08 -0.09 -0.12 -0.05 0.08 0.25 23 1 -0.02 -0.10 0.17 0.08 -0.09 0.12 0.05 0.08 -0.25 13 14 15 A A A Frequencies -- 595.6441 707.4072 745.7449 Red. masses -- 5.4317 1.2351 5.6448 Frc consts -- 1.1354 0.3642 1.8496 IR Inten -- 0.8938 31.5982 1.8706 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 -0.02 0.31 0.02 0.01 0.05 -0.01 -0.01 -0.01 0.01 3 6 0.05 0.05 0.20 0.00 0.00 -0.02 -0.02 -0.01 0.00 4 6 0.05 -0.05 0.20 0.00 0.00 -0.02 -0.02 0.01 0.00 5 6 -0.02 -0.31 0.02 0.01 -0.05 -0.01 -0.01 0.01 0.01 6 6 -0.14 -0.03 -0.17 -0.04 0.02 0.04 -0.03 0.01 0.04 7 1 -0.03 -0.21 -0.08 0.31 0.03 -0.24 0.27 0.07 -0.22 8 1 -0.04 0.30 0.09 0.39 0.11 -0.24 0.20 0.02 -0.13 9 1 0.14 -0.11 0.20 -0.01 0.01 -0.02 0.05 -0.04 0.05 10 1 0.14 0.11 0.20 -0.01 -0.01 -0.02 0.05 0.04 0.05 11 1 -0.04 -0.30 0.09 0.39 -0.11 -0.24 0.20 -0.02 -0.13 12 1 -0.03 0.21 -0.08 0.31 -0.03 -0.24 0.27 -0.07 -0.22 13 6 0.05 -0.02 -0.07 0.01 0.02 0.03 -0.09 0.02 -0.09 14 6 0.01 0.00 0.01 -0.02 0.00 -0.01 0.13 0.00 0.13 15 6 0.05 0.02 -0.07 0.01 -0.02 0.03 -0.09 -0.02 -0.09 16 1 0.20 0.00 -0.14 -0.26 -0.06 0.19 0.14 -0.22 0.04 17 1 0.02 0.00 0.01 -0.03 0.00 -0.02 0.26 0.00 0.18 18 1 0.01 0.00 0.01 -0.02 0.00 -0.01 0.15 0.00 0.10 19 1 0.20 0.00 -0.15 -0.26 0.06 0.19 0.14 0.22 0.04 20 8 0.01 0.00 0.01 -0.01 -0.04 0.00 0.00 0.36 0.00 21 8 0.01 0.00 0.01 -0.01 0.04 0.00 0.00 -0.36 0.00 22 1 0.09 0.04 -0.04 0.00 0.02 -0.02 0.03 -0.04 -0.07 23 1 0.09 -0.04 -0.04 0.00 -0.02 -0.02 0.03 0.04 -0.07 16 17 18 A A A Frequencies -- 782.9076 811.9844 834.9253 Red. masses -- 1.2027 1.8125 1.4812 Frc consts -- 0.4343 0.7041 0.6084 IR Inten -- 8.7285 0.0034 19.2717 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 0.10 0.04 -0.02 0.06 0.01 0.00 2 6 -0.02 -0.05 0.00 0.02 -0.06 -0.01 0.02 -0.02 -0.01 3 6 -0.03 -0.03 0.02 0.03 0.02 -0.03 0.02 0.01 -0.06 4 6 -0.03 0.03 0.02 -0.03 0.02 0.03 -0.02 0.01 0.06 5 6 -0.02 0.05 0.00 -0.02 -0.06 0.01 -0.02 -0.02 0.01 6 6 -0.03 0.00 0.03 -0.10 0.04 0.02 -0.06 0.01 0.00 7 1 0.22 0.09 -0.21 -0.15 0.00 0.17 -0.14 -0.04 0.18 8 1 0.06 -0.03 -0.08 -0.47 -0.14 0.25 -0.17 -0.05 0.10 9 1 0.15 -0.12 0.15 -0.06 0.03 -0.11 -0.07 -0.02 -0.15 10 1 0.15 0.12 0.15 0.06 0.03 0.11 0.07 -0.02 0.15 11 1 0.06 0.03 -0.08 0.47 -0.14 -0.25 0.17 -0.05 -0.10 12 1 0.22 -0.09 -0.21 0.15 0.00 -0.17 0.14 -0.04 -0.18 13 6 -0.01 -0.02 0.00 -0.08 -0.07 -0.02 0.08 0.06 0.05 14 6 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 -0.03 0.00 15 6 -0.01 0.02 0.00 0.08 -0.07 0.02 -0.08 0.06 -0.05 16 1 0.37 0.21 -0.32 0.18 0.05 -0.21 -0.36 -0.21 0.42 17 1 -0.02 0.00 -0.01 0.00 0.01 0.00 0.00 -0.06 0.00 18 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 -0.08 0.00 19 1 0.36 -0.21 -0.32 -0.18 0.05 0.21 0.36 -0.21 -0.42 20 8 0.01 -0.03 0.00 -0.04 0.05 -0.03 0.00 -0.01 -0.01 21 8 0.01 0.03 0.00 0.04 0.05 0.03 0.00 -0.01 0.01 22 1 0.07 -0.09 -0.16 0.00 0.04 -0.10 0.03 -0.01 -0.05 23 1 0.07 0.09 -0.16 0.00 0.04 0.10 -0.03 -0.01 0.05 19 20 21 A A A Frequencies -- 840.1654 855.6513 875.8133 Red. masses -- 2.2459 1.4311 3.2609 Frc consts -- 0.9341 0.6173 1.4737 IR Inten -- 0.0203 0.2012 20.3548 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.05 -0.01 0.01 0.04 0.04 0.02 -0.03 2 6 0.03 0.08 0.05 -0.02 0.05 0.05 0.00 -0.04 -0.01 3 6 -0.11 0.14 -0.10 0.05 0.06 -0.08 0.02 0.01 0.01 4 6 -0.11 -0.14 -0.10 0.05 -0.06 -0.08 -0.02 0.01 -0.01 5 6 0.03 -0.08 0.05 -0.02 -0.05 0.05 0.00 -0.04 0.01 6 6 0.05 -0.01 0.05 -0.02 -0.01 0.04 -0.04 0.02 0.03 7 1 0.03 -0.02 0.09 0.26 -0.01 -0.14 -0.13 0.01 0.10 8 1 0.01 0.07 0.24 -0.14 0.03 0.18 -0.21 -0.07 0.09 9 1 0.21 -0.15 0.06 -0.22 0.31 -0.21 0.00 0.03 0.00 10 1 0.21 0.15 0.06 -0.22 -0.31 -0.21 0.00 0.03 0.00 11 1 0.01 -0.07 0.24 -0.14 -0.03 0.18 0.21 -0.07 -0.09 12 1 0.03 0.02 0.09 0.26 0.01 -0.14 0.13 0.01 -0.10 13 6 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.17 0.08 14 6 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.12 0.00 15 6 0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 0.17 -0.08 16 1 -0.04 -0.04 0.03 0.18 0.12 -0.16 0.35 0.38 -0.20 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 18 1 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.16 0.00 19 1 -0.04 0.04 0.03 0.18 -0.12 -0.16 -0.35 0.38 0.20 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 21 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 22 1 0.08 -0.41 -0.35 -0.13 0.18 0.17 -0.01 0.04 -0.05 23 1 0.08 0.41 -0.35 -0.13 -0.18 0.17 0.01 0.04 0.05 22 23 24 A A A Frequencies -- 924.7973 948.6489 961.8796 Red. masses -- 2.2215 3.1669 1.2944 Frc consts -- 1.1194 1.6792 0.7056 IR Inten -- 0.6152 48.4428 1.5840 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 -0.02 0.12 0.09 0.00 -0.03 -0.02 -0.05 -0.01 0.06 3 6 -0.05 -0.04 -0.14 0.01 0.01 0.04 0.00 0.04 -0.02 4 6 0.05 -0.04 0.14 -0.01 0.01 -0.04 0.00 -0.04 -0.02 5 6 0.02 0.12 -0.09 0.00 -0.03 0.02 -0.05 0.01 0.06 6 6 -0.04 -0.04 -0.04 -0.02 0.01 0.04 0.03 0.03 -0.04 7 1 0.22 -0.24 0.07 -0.22 0.03 0.11 -0.24 -0.10 0.20 8 1 -0.05 0.11 0.26 0.05 -0.02 -0.08 0.50 0.07 -0.15 9 1 -0.05 -0.20 -0.21 0.00 0.05 0.05 -0.02 0.15 0.02 10 1 0.05 -0.20 0.21 0.00 0.05 -0.05 -0.02 -0.15 0.02 11 1 0.05 0.11 -0.25 -0.06 -0.02 0.08 0.50 -0.07 -0.15 12 1 -0.22 -0.24 -0.07 0.22 0.03 -0.11 -0.24 0.10 0.20 13 6 -0.03 0.00 -0.01 -0.04 0.01 -0.03 0.00 0.03 0.03 14 6 0.00 0.06 0.00 0.00 0.32 0.00 -0.01 0.00 -0.01 15 6 0.03 0.00 0.01 0.04 0.01 0.03 0.00 -0.03 0.03 16 1 0.01 0.10 -0.11 -0.39 0.20 -0.06 0.12 0.20 -0.15 17 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.02 0.00 -0.01 18 1 0.00 0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 19 1 -0.01 0.10 0.11 0.39 0.20 0.06 0.12 -0.20 -0.15 20 8 0.01 -0.04 0.01 -0.03 -0.16 -0.03 -0.01 0.02 -0.01 21 8 -0.01 -0.04 -0.01 0.03 -0.16 0.03 -0.01 -0.02 -0.01 22 1 0.09 -0.24 0.28 -0.02 0.06 -0.06 -0.03 0.01 0.01 23 1 -0.09 -0.24 -0.28 0.02 0.06 0.06 -0.03 -0.01 0.01 25 26 27 A A A Frequencies -- 962.4990 1007.0664 1012.0981 Red. masses -- 1.7859 5.4112 1.7600 Frc consts -- 0.9748 3.2334 1.0622 IR Inten -- 12.9582 19.7014 7.3907 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 0.01 -0.10 -0.02 -0.02 -0.03 0.04 0.05 0.09 -0.04 3 6 0.02 0.04 -0.06 0.01 0.02 -0.01 0.02 -0.03 0.08 4 6 -0.02 0.04 0.06 0.01 -0.02 -0.01 -0.02 -0.03 -0.08 5 6 -0.01 -0.10 0.02 -0.02 0.03 0.04 -0.05 0.09 0.04 6 6 0.03 0.04 -0.12 0.00 0.01 -0.03 0.08 -0.06 0.05 7 1 0.51 0.13 -0.33 -0.09 -0.01 0.04 0.15 0.02 -0.27 8 1 -0.13 -0.11 -0.01 0.23 0.00 -0.02 -0.49 0.00 0.33 9 1 -0.06 0.08 -0.12 -0.04 0.12 0.00 0.01 -0.05 0.06 10 1 0.06 0.08 0.12 -0.04 -0.12 0.00 -0.01 -0.05 -0.06 11 1 0.13 -0.11 0.01 0.23 0.00 -0.02 0.49 0.00 -0.34 12 1 -0.51 0.13 0.33 -0.09 0.01 0.04 -0.15 0.02 0.27 13 6 -0.01 0.01 0.01 -0.21 -0.06 -0.18 0.02 0.02 -0.01 14 6 0.00 0.03 0.00 0.27 0.00 0.27 0.00 0.02 0.00 15 6 0.01 0.01 -0.01 -0.21 0.06 -0.18 -0.02 0.02 0.01 16 1 -0.07 0.04 0.01 -0.15 -0.24 -0.08 -0.08 -0.01 0.05 17 1 0.00 0.03 0.00 0.26 0.00 0.27 0.00 0.00 0.00 18 1 0.00 0.06 0.00 0.27 0.00 0.26 0.00 0.02 0.00 19 1 0.07 0.04 -0.01 -0.15 0.24 -0.08 0.08 -0.01 -0.05 20 8 0.00 -0.02 0.00 0.05 -0.17 0.02 -0.01 -0.01 0.00 21 8 0.00 -0.02 0.00 0.05 0.16 0.02 0.01 -0.01 0.00 22 1 0.02 0.06 -0.09 -0.02 0.04 0.00 -0.04 -0.01 -0.05 23 1 -0.02 0.06 0.09 -0.02 -0.04 0.00 0.04 -0.01 0.05 28 29 30 A A A Frequencies -- 1022.2133 1053.6312 1071.1193 Red. masses -- 2.7683 1.9943 2.0403 Frc consts -- 1.7043 1.3044 1.3792 IR Inten -- 5.1982 5.9478 96.9386 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 -0.05 0.13 0.02 0.07 -0.04 -0.05 0.03 0.00 -0.04 3 6 -0.03 -0.15 -0.06 -0.17 0.01 0.01 0.01 0.01 0.02 4 6 -0.03 0.15 -0.06 0.17 0.01 -0.01 0.01 -0.01 0.02 5 6 -0.05 -0.13 0.02 -0.07 -0.04 0.05 0.03 0.00 -0.04 6 6 0.11 -0.11 0.07 -0.03 0.02 -0.06 -0.01 0.03 0.00 7 1 -0.03 0.07 0.21 0.00 0.01 0.08 0.05 -0.08 -0.01 8 1 -0.15 0.17 -0.33 -0.13 -0.07 0.06 -0.14 -0.03 0.08 9 1 -0.03 -0.17 -0.06 0.25 -0.05 0.38 0.00 -0.12 -0.05 10 1 -0.03 0.17 -0.06 -0.25 -0.05 -0.38 0.00 0.12 -0.05 11 1 -0.15 -0.17 -0.33 0.13 -0.07 -0.06 -0.14 0.03 0.08 12 1 -0.03 -0.07 0.21 0.00 0.01 -0.08 0.05 0.08 -0.01 13 6 -0.01 0.02 0.00 0.03 0.01 0.03 0.04 0.11 0.03 14 6 0.03 0.00 0.03 0.00 0.02 0.00 0.12 0.00 0.13 15 6 -0.01 -0.02 0.00 -0.03 0.01 -0.03 0.04 -0.11 0.03 16 1 0.01 0.13 -0.09 0.06 0.00 0.03 -0.29 0.50 -0.16 17 1 0.01 0.00 0.02 0.00 -0.05 0.00 0.09 0.00 0.11 18 1 0.03 0.00 0.03 0.00 -0.02 0.00 0.12 0.00 0.11 19 1 0.01 -0.13 -0.09 -0.06 0.00 -0.03 -0.29 -0.50 -0.16 20 8 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 -0.08 0.00 -0.06 21 8 -0.01 0.00 -0.01 0.02 -0.01 0.01 -0.08 0.00 -0.06 22 1 -0.05 0.32 -0.23 -0.02 0.13 0.44 0.03 -0.10 0.06 23 1 -0.05 -0.32 -0.23 0.02 0.13 -0.44 0.03 0.10 0.06 31 32 33 A A A Frequencies -- 1095.3090 1111.4419 1158.1897 Red. masses -- 3.1547 1.7232 1.4831 Frc consts -- 2.2299 1.2542 1.1721 IR Inten -- 0.6382 0.6256 6.9878 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 0.02 -0.04 0.00 -0.06 0.00 0.00 0.00 3 6 0.04 0.00 -0.01 0.02 0.11 0.05 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 0.02 0.01 -0.02 -0.04 0.00 -0.06 0.00 0.00 0.00 6 6 0.02 -0.01 0.01 0.04 -0.10 0.03 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 0.04 0.03 -0.01 -0.10 0.03 -0.31 0.02 0.00 0.02 9 1 -0.05 0.01 -0.08 0.03 0.24 0.11 0.01 0.03 0.02 10 1 0.05 0.01 0.08 0.03 -0.24 0.11 0.01 -0.03 0.02 11 1 -0.04 0.03 0.01 -0.10 -0.03 -0.31 0.02 0.00 0.02 12 1 -0.01 -0.01 0.02 -0.13 -0.47 -0.10 -0.01 -0.02 -0.01 13 6 0.13 0.00 0.21 0.01 0.01 0.00 0.02 -0.01 0.01 14 6 0.00 0.12 0.00 0.01 0.00 0.01 -0.12 0.00 0.14 15 6 -0.13 0.00 -0.21 0.01 -0.01 0.00 0.02 0.01 0.01 16 1 0.58 0.12 -0.04 -0.03 0.03 0.00 0.02 -0.01 0.01 17 1 0.00 -0.19 0.00 0.01 0.00 0.01 0.61 0.00 0.29 18 1 0.00 -0.16 0.00 0.01 0.00 0.01 -0.27 0.00 -0.65 19 1 -0.58 0.12 0.04 -0.03 -0.03 0.00 0.02 0.01 0.01 20 8 -0.10 -0.04 -0.10 -0.01 0.00 0.00 0.02 -0.01 -0.05 21 8 0.10 -0.04 0.10 -0.01 0.00 0.00 0.02 0.01 -0.05 22 1 0.01 -0.05 -0.09 0.01 -0.16 0.12 -0.01 0.03 -0.02 23 1 -0.01 -0.05 0.09 0.01 0.16 0.12 -0.01 -0.03 -0.02 34 35 36 A A A Frequencies -- 1184.5222 1184.7647 1206.1902 Red. masses -- 1.1410 1.1724 1.8403 Frc consts -- 0.9432 0.9696 1.5775 IR Inten -- 46.9280 0.1031 208.2102 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 0.02 0.00 0.01 0.04 -0.04 0.05 0.01 -0.01 0.00 3 6 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 -0.02 0.00 -0.01 4 6 -0.01 0.02 0.00 0.01 -0.01 0.01 -0.02 0.00 -0.01 5 6 0.02 0.00 0.01 -0.04 -0.04 -0.05 0.01 0.01 0.00 6 6 -0.01 -0.02 -0.01 0.02 0.03 0.02 0.00 0.01 0.00 7 1 -0.16 0.36 -0.15 -0.17 0.38 -0.15 0.10 -0.23 0.09 8 1 0.17 -0.02 0.34 0.30 -0.05 0.47 -0.10 0.00 -0.18 9 1 0.02 0.03 0.05 0.00 -0.10 -0.04 0.07 0.27 0.20 10 1 0.02 -0.02 0.05 0.01 -0.10 0.05 0.07 -0.27 0.20 11 1 0.20 0.02 0.39 -0.29 -0.05 -0.44 -0.10 0.00 -0.18 12 1 -0.18 -0.39 -0.16 0.16 0.34 0.14 0.10 0.23 0.09 13 6 0.03 -0.01 0.01 0.00 0.00 0.00 0.06 -0.05 0.05 14 6 0.04 0.00 0.01 0.00 0.00 0.00 0.09 0.00 0.06 15 6 0.03 0.01 0.01 0.00 0.00 0.00 0.06 0.05 0.05 16 1 0.00 -0.03 0.05 0.00 -0.01 0.01 0.31 -0.31 0.18 17 1 -0.05 0.00 -0.01 0.00 -0.02 0.00 -0.03 0.00 0.03 18 1 0.04 0.00 0.06 0.00 0.02 0.00 0.09 0.00 0.09 19 1 0.00 0.03 0.05 0.00 0.00 0.00 0.31 0.31 0.18 20 8 -0.03 0.00 -0.02 0.00 0.00 0.00 -0.10 -0.02 -0.08 21 8 -0.03 0.00 -0.02 0.00 0.00 0.00 -0.10 0.02 -0.08 22 1 -0.06 0.29 -0.19 0.01 -0.05 0.03 -0.02 0.01 -0.02 23 1 -0.06 -0.28 -0.19 -0.02 -0.07 -0.05 -0.02 -0.01 -0.02 37 38 39 A A A Frequencies -- 1208.1475 1236.3131 1298.8934 Red. masses -- 1.0528 1.1805 1.0918 Frc consts -- 0.9054 1.0631 1.0852 IR Inten -- 0.0171 22.2906 3.1957 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 0.04 -0.01 -0.02 0.02 0.00 -0.01 3 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 -0.01 -0.02 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 0.01 -0.02 -0.02 0.00 0.01 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 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 0.01 0.00 0.01 -0.10 -0.02 -0.03 0.01 -0.01 0.04 9 1 0.00 -0.01 0.00 0.10 0.41 0.33 0.04 0.51 0.21 10 1 0.00 -0.01 0.00 0.10 -0.41 0.33 -0.04 0.51 -0.21 11 1 -0.01 0.00 -0.01 -0.10 0.02 -0.03 -0.01 -0.01 -0.04 12 1 0.00 0.01 0.00 0.05 0.14 0.05 0.02 0.02 0.00 13 6 0.00 0.00 -0.01 -0.01 0.01 -0.03 -0.01 0.01 -0.01 14 6 0.00 0.03 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 15 6 0.00 0.00 0.01 -0.01 -0.01 -0.03 0.01 0.01 0.01 16 1 -0.02 0.03 -0.02 -0.21 0.15 -0.07 0.03 -0.05 0.02 17 1 0.00 0.70 0.00 -0.02 0.00 -0.02 0.00 0.03 0.00 18 1 0.00 -0.71 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 19 1 0.02 0.03 0.02 -0.21 -0.15 -0.07 -0.03 -0.05 -0.02 20 8 0.02 -0.01 -0.02 0.03 0.01 0.03 0.00 0.00 0.00 21 8 -0.02 -0.01 0.02 0.03 -0.01 0.03 0.00 0.00 0.00 22 1 0.00 0.01 0.00 -0.06 0.22 -0.21 0.07 -0.40 0.14 23 1 0.00 0.01 0.00 -0.06 -0.22 -0.21 -0.07 -0.40 -0.14 40 41 42 A A A Frequencies -- 1307.2777 1318.6732 1371.3413 Red. masses -- 1.2656 1.9470 1.3133 Frc consts -- 1.2743 1.9948 1.4551 IR Inten -- 0.0002 6.0248 0.8601 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 -0.02 -0.10 0.02 -0.01 0.03 3 6 0.00 0.00 -0.01 0.01 0.12 0.08 0.02 0.08 0.06 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 0.00 -0.05 0.02 -0.10 -0.02 -0.01 -0.03 6 6 0.00 0.00 0.00 0.05 0.05 0.05 -0.02 -0.04 -0.02 7 1 -0.01 0.01 0.00 0.09 -0.14 0.09 -0.11 0.24 -0.09 8 1 0.00 0.00 0.00 0.02 -0.02 -0.02 -0.17 -0.01 -0.28 9 1 0.01 0.05 0.03 -0.07 -0.23 -0.17 -0.08 -0.24 -0.19 10 1 -0.01 0.05 -0.03 -0.07 0.23 -0.17 0.08 -0.24 0.18 11 1 0.00 0.00 0.00 0.02 0.02 -0.02 0.17 -0.01 0.28 12 1 0.01 0.01 0.00 0.09 0.14 0.09 0.11 0.24 0.09 13 6 0.06 -0.06 0.05 -0.02 0.03 0.01 0.00 0.00 0.00 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.06 -0.06 -0.05 -0.02 -0.03 0.01 0.00 0.00 0.00 16 1 -0.38 0.46 -0.23 0.16 -0.08 0.04 0.00 0.00 0.00 17 1 0.00 -0.28 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 18 1 0.00 -0.25 0.00 -0.01 0.00 -0.03 0.00 -0.03 0.00 19 1 0.38 0.46 0.23 0.16 0.08 0.04 0.00 0.00 0.00 20 8 0.01 0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 21 8 -0.01 0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 22 1 0.01 -0.04 0.01 -0.09 0.42 -0.34 0.06 -0.36 0.27 23 1 -0.01 -0.04 -0.01 -0.09 -0.42 -0.34 -0.06 -0.36 -0.27 43 44 45 A A A Frequencies -- 1403.4230 1453.7834 1464.5389 Red. masses -- 1.5891 2.5658 1.3329 Frc consts -- 1.8441 3.1950 1.6844 IR Inten -- 2.7734 81.0281 4.2218 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 0.03 -0.06 0.03 0.00 0.00 0.00 2 6 -0.04 -0.04 -0.09 -0.02 0.05 -0.08 0.00 0.00 0.00 3 6 0.03 0.05 0.09 -0.01 -0.07 0.00 0.00 0.01 0.00 4 6 -0.03 0.05 -0.09 -0.01 0.07 0.00 0.00 0.01 0.00 5 6 0.04 -0.04 0.09 -0.02 -0.05 -0.08 0.00 0.00 0.00 6 6 0.01 0.06 0.00 0.03 0.06 0.03 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 0.21 -0.05 0.30 0.04 0.03 0.27 0.01 0.00 0.00 9 1 -0.07 -0.16 -0.11 0.02 0.24 0.17 0.02 -0.02 0.01 10 1 0.07 -0.16 0.11 0.02 -0.24 0.17 -0.02 -0.02 -0.01 11 1 -0.21 -0.05 -0.30 0.04 -0.03 0.27 -0.01 0.00 0.00 12 1 -0.20 -0.39 -0.16 -0.05 -0.07 0.00 0.00 -0.01 -0.01 13 6 0.00 0.00 0.00 -0.07 0.21 -0.01 0.04 -0.03 0.03 14 6 0.00 0.01 0.00 -0.02 0.00 -0.02 0.00 -0.12 0.00 15 6 0.00 0.00 0.00 -0.07 -0.21 -0.01 -0.04 -0.03 -0.03 16 1 -0.01 0.00 0.01 0.39 -0.15 0.17 -0.10 0.14 -0.05 17 1 0.00 -0.04 0.00 0.02 0.00 -0.01 0.00 0.70 0.00 18 1 0.00 -0.04 0.00 -0.02 0.00 0.01 0.00 0.64 0.00 19 1 0.01 0.00 -0.01 0.39 0.15 0.17 0.10 0.14 0.05 20 8 0.00 0.00 0.00 0.02 -0.03 0.00 -0.04 0.02 -0.03 21 8 0.00 0.00 0.00 0.02 0.03 0.00 0.04 0.02 0.03 22 1 0.01 -0.24 0.16 0.07 -0.20 0.11 0.02 -0.05 0.00 23 1 -0.01 -0.24 -0.16 0.07 0.20 0.11 -0.02 -0.05 0.00 46 47 48 A A A Frequencies -- 1482.7889 1521.1366 1540.2623 Red. masses -- 1.9113 1.1015 1.2965 Frc consts -- 2.4759 1.5017 1.8123 IR Inten -- 17.0236 1.3333 6.2175 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 0.09 0.00 0.12 0.01 -0.01 0.01 0.02 -0.02 0.02 3 6 -0.01 0.03 -0.01 -0.01 0.04 -0.04 -0.01 0.04 -0.05 4 6 -0.01 -0.03 -0.01 0.01 0.04 0.04 -0.01 -0.04 -0.05 5 6 0.09 0.00 0.12 -0.01 -0.01 -0.01 0.02 0.02 0.02 6 6 -0.02 0.11 -0.03 0.02 0.01 0.02 -0.02 -0.06 -0.02 7 1 -0.20 0.23 -0.18 0.02 -0.06 0.01 0.03 -0.05 0.02 8 1 -0.30 0.00 -0.41 -0.02 -0.01 -0.02 0.00 -0.02 -0.03 9 1 -0.06 -0.05 -0.10 0.36 -0.25 0.21 0.35 -0.26 0.18 10 1 -0.06 0.05 -0.10 -0.36 -0.25 -0.21 0.35 0.26 0.18 11 1 -0.30 0.00 -0.41 0.02 -0.01 0.02 0.00 0.02 -0.03 12 1 -0.20 -0.23 -0.18 -0.02 -0.06 -0.01 0.03 0.05 0.02 13 6 -0.01 0.07 0.00 0.00 0.00 0.00 -0.01 0.06 -0.01 14 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 15 6 -0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.01 16 1 0.11 -0.04 0.06 0.01 -0.01 0.00 0.06 -0.03 0.05 17 1 0.01 0.00 0.00 0.00 -0.02 0.00 -0.09 0.00 -0.02 18 1 0.00 0.00 0.01 0.00 -0.03 0.00 -0.01 0.00 -0.08 19 1 0.11 0.04 0.06 -0.01 -0.01 0.00 0.06 0.03 0.05 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 21 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 22 1 -0.01 0.09 -0.17 0.23 -0.26 -0.37 -0.23 0.26 0.34 23 1 -0.01 -0.09 -0.17 -0.23 -0.26 0.37 -0.23 -0.26 0.34 49 50 51 A A A Frequencies -- 1559.5305 1583.0365 1601.6542 Red. masses -- 2.9855 1.0960 3.6467 Frc consts -- 4.2781 1.6183 5.5117 IR Inten -- 8.0714 7.1196 1.9652 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 0.05 -0.08 0.06 0.00 0.00 0.00 -0.14 0.08 -0.17 3 6 0.01 0.01 0.03 0.00 0.01 0.00 0.02 0.00 0.03 4 6 0.01 -0.01 0.03 0.00 -0.01 0.00 -0.02 0.00 -0.03 5 6 0.05 0.08 0.06 0.00 0.00 0.00 0.14 0.08 0.17 6 6 -0.07 -0.22 -0.05 0.00 0.00 0.00 -0.16 -0.12 -0.16 7 1 0.15 -0.21 0.10 0.00 0.00 0.00 -0.09 0.45 -0.04 8 1 0.06 -0.09 0.02 0.00 0.00 0.00 0.14 0.10 0.25 9 1 -0.28 0.09 -0.22 0.04 -0.03 0.03 0.11 -0.07 0.09 10 1 -0.28 -0.09 -0.22 0.04 0.03 0.03 -0.11 -0.07 -0.09 11 1 0.06 0.09 0.02 0.00 0.00 0.00 -0.14 0.10 -0.25 12 1 0.15 0.21 0.10 0.00 0.00 0.00 0.09 0.45 0.04 13 6 0.00 0.13 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 14 6 -0.01 0.00 -0.01 -0.06 0.00 -0.06 0.00 0.00 0.00 15 6 0.00 -0.13 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 16 1 0.09 -0.06 0.14 0.00 0.00 0.01 0.02 0.00 -0.01 17 1 0.03 0.00 0.00 0.70 0.00 0.12 0.00 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 0.09 0.06 0.14 0.00 0.00 0.01 -0.02 0.00 0.01 20 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 21 8 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 22 1 0.14 -0.07 -0.37 -0.03 0.04 0.03 0.04 -0.01 -0.23 23 1 0.14 0.07 -0.37 -0.03 -0.04 0.03 -0.04 -0.01 0.23 52 53 54 A A A Frequencies -- 3017.4034 3020.8953 3036.3298 Red. masses -- 1.0737 1.0554 1.0695 Frc consts -- 5.7595 5.6745 5.8096 IR Inten -- 20.5736 106.4704 72.4709 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 0.03 0.02 -0.04 0.00 0.00 0.00 -0.02 -0.02 0.04 4 6 -0.03 0.02 0.04 0.00 0.00 0.00 -0.02 0.02 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 9 1 -0.46 -0.22 0.47 0.02 0.01 -0.01 0.45 0.21 -0.45 10 1 0.46 -0.22 -0.47 0.02 -0.01 -0.01 0.45 -0.21 -0.45 11 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.03 0.00 -0.06 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 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.19 0.00 0.82 0.01 0.00 -0.05 18 1 0.00 0.00 0.00 0.51 0.00 -0.11 -0.01 0.00 0.00 19 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.12 -0.04 -0.02 -0.04 -0.01 -0.01 -0.19 -0.07 -0.04 23 1 0.12 -0.04 0.02 -0.04 0.01 -0.01 -0.19 0.07 -0.04 55 56 57 A A A Frequencies -- 3061.2773 3069.1459 3087.4081 Red. masses -- 1.1152 1.0900 1.0936 Frc consts -- 6.1576 6.0496 6.1419 IR Inten -- 86.6358 7.6621 35.9139 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 0.06 -0.02 0.01 -0.06 0.02 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 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 9 1 0.00 0.00 0.00 -0.07 -0.04 0.08 0.12 0.07 -0.14 10 1 0.00 0.00 0.00 0.07 -0.04 -0.08 0.12 -0.07 -0.14 11 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.08 0.00 0.06 0.00 0.00 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.09 0.00 -0.50 0.00 0.00 0.00 -0.02 0.00 0.09 18 1 0.84 0.00 -0.15 0.00 0.00 0.00 -0.05 0.00 0.01 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.06 0.02 0.02 0.62 0.24 0.18 0.60 0.24 0.18 23 1 0.06 -0.02 0.02 -0.62 0.25 -0.18 0.60 -0.24 0.18 58 59 60 A A A Frequencies -- 3153.4885 3159.2499 3171.8817 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4743 IR Inten -- 4.9204 5.7985 49.5608 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 0.01 -0.04 0.00 0.01 -0.05 0.00 0.01 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.04 0.00 0.01 0.05 0.00 -0.01 -0.04 0.00 6 6 -0.02 0.02 -0.03 0.01 -0.01 0.02 0.02 -0.02 0.03 7 1 -0.25 -0.25 -0.35 -0.15 -0.15 -0.21 0.25 0.25 0.36 8 1 -0.05 0.50 0.05 -0.07 0.63 0.06 -0.05 0.49 0.04 9 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 10 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 11 1 0.05 0.50 -0.04 -0.07 -0.63 0.06 0.05 0.49 -0.04 12 1 0.25 -0.25 0.35 -0.15 0.15 -0.21 -0.25 0.25 -0.36 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.02 0.01 0.01 -0.03 -0.01 -0.01 0.01 0.00 0.01 23 1 -0.02 0.01 -0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.01 61 62 63 A A A Frequencies -- 3185.8052 3290.9380 3307.6752 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9546 7.0987 IR Inten -- 30.7671 0.0858 1.5875 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 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 0.03 -0.04 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 -0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.00 -0.01 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 -0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.02 -0.04 -0.05 -0.02 -0.04 -0.05 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.02 -0.04 0.05 -0.02 0.04 -0.05 16 1 0.00 0.00 0.00 0.18 0.43 0.53 0.18 0.44 0.53 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 1 0.00 0.00 0.00 -0.18 0.43 -0.53 0.17 -0.43 0.52 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.02 0.01 -0.01 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 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.874211782.070101902.38527 X 0.99987 0.00000 0.01599 Y 0.00000 1.00000 -0.00004 Z -0.01599 0.00004 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 0.04860 0.04553 Rotational constants (GHZ): 1.91003 1.01272 0.94867 1 imaginary frequencies ignored. Zero-point vibrational energy 509188.8 (Joules/Mol) 121.69905 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.78 177.67 194.44 248.96 287.83 (Kelvin) 351.46 400.54 531.87 730.64 776.19 853.06 857.00 1017.80 1072.96 1126.43 1168.26 1201.27 1208.81 1231.09 1260.10 1330.58 1364.89 1383.93 1384.82 1448.94 1456.18 1470.74 1515.94 1541.10 1575.90 1599.11 1666.37 1704.26 1704.61 1735.44 1738.25 1778.78 1868.82 1880.88 1897.27 1973.05 2019.21 2091.67 2107.14 2133.40 2188.57 2216.09 2243.81 2277.63 2304.42 4341.37 4346.39 4368.60 4404.49 4415.81 4442.09 4537.16 4545.45 4563.62 4583.66 4734.92 4759.00 Zero-point correction= 0.193940 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159506 Sum of electronic and zero-point Energies= -500.294729 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329163 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.547 36.599 94.074 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.770 30.638 23.556 Vibration 1 0.604 1.950 3.483 Vibration 2 0.610 1.929 3.045 Vibration 3 0.613 1.918 2.872 Vibration 4 0.627 1.876 2.402 Vibration 5 0.638 1.840 2.133 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.713 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 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 0.428996D-73 -73.367547 -168.935020 Total V=0 0.689244D+16 15.838373 36.469201 Vib (Bot) 0.908299D-87 -87.041771 -200.421085 Vib (Bot) 1 0.208318D+01 0.318728 0.733898 Vib (Bot) 2 0.165349D+01 0.218403 0.502891 Vib (Bot) 3 0.150653D+01 0.177979 0.409812 Vib (Bot) 4 0.116348D+01 0.065759 0.151417 Vib (Bot) 5 0.996682D+00 -0.001443 -0.003324 Vib (Bot) 6 0.801125D+00 -0.096300 -0.221738 Vib (Bot) 7 0.691201D+00 -0.160396 -0.369325 Vib (Bot) 8 0.492599D+00 -0.307506 -0.708060 Vib (Bot) 9 0.321392D+00 -0.492965 -1.135094 Vib (Bot) 10 0.293828D+00 -0.531907 -1.224761 Vib (Bot) 11 0.253677D+00 -0.595719 -1.371694 Vib (Bot) 12 0.251809D+00 -0.598929 -1.379086 Vib (V=0) 0.145931D+03 2.164148 4.983136 Vib (V=0) 1 0.264235D+01 0.421990 0.971668 Vib (V=0) 2 0.222744D+01 0.347806 0.800853 Vib (V=0) 3 0.208734D+01 0.319593 0.735890 Vib (V=0) 4 0.176637D+01 0.247081 0.568926 Vib (V=0) 5 0.161507D+01 0.208191 0.479377 Vib (V=0) 6 0.144435D+01 0.159673 0.367661 Vib (V=0) 7 0.135309D+01 0.131326 0.302389 Vib (V=0) 8 0.120189D+01 0.079866 0.183898 Vib (V=0) 9 0.109438D+01 0.039170 0.090192 Vib (V=0) 10 0.107994D+01 0.033401 0.076909 Vib (V=0) 11 0.106067D+01 0.025581 0.058902 Vib (V=0) 12 0.105983D+01 0.025235 0.058107 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640686D+06 5.806645 13.370294 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015868 -0.000009186 0.000002525 2 6 0.000002798 0.000004184 -0.000001660 3 6 0.000008299 -0.000003197 0.000001437 4 6 0.000006118 -0.000005196 -0.000007676 5 6 0.000005265 0.000010565 -0.000003764 6 6 -0.000018474 0.000009763 -0.000000398 7 1 0.000004021 -0.000001810 0.000002633 8 1 -0.000001300 -0.000000284 -0.000000653 9 1 -0.000003705 0.000001559 0.000002209 10 1 -0.000003193 -0.000000966 0.000001671 11 1 -0.000000428 -0.000000081 -0.000002871 12 1 0.000001615 -0.000002397 0.000003332 13 6 0.000027613 0.000000266 0.000015046 14 6 0.000000743 -0.000004020 0.000002262 15 6 -0.000015667 -0.000005556 -0.000007206 16 1 -0.000000153 -0.000005099 -0.000009125 17 1 -0.000000533 0.000004170 -0.000002662 18 1 -0.000000044 -0.000001252 -0.000001943 19 1 0.000008600 0.000001103 -0.000000371 20 8 -0.000008036 -0.000003399 0.000003452 21 8 0.000006904 0.000010730 0.000003232 22 1 -0.000001526 0.000001222 0.000003953 23 1 -0.000003051 -0.000001119 -0.000003422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027613 RMS 0.000006717 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014813 RMS 0.000002664 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 --- -0.03190 0.00087 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01688 0.01857 0.02067 0.02137 0.02234 Eigenvalues --- 0.02574 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04650 0.04939 Eigenvalues --- 0.05186 0.05246 0.05743 0.05913 0.06425 Eigenvalues --- 0.06812 0.07162 0.08898 0.09283 0.11252 Eigenvalues --- 0.11860 0.12445 0.12617 0.15481 0.16306 Eigenvalues --- 0.18368 0.18745 0.23371 0.24269 0.26916 Eigenvalues --- 0.27588 0.29672 0.30153 0.30784 0.32288 Eigenvalues --- 0.32447 0.32888 0.34622 0.35303 0.35333 Eigenvalues --- 0.35475 0.35566 0.36576 0.38194 0.38371 Eigenvalues --- 0.41327 0.41738 0.43943 Eigenvectors required to have negative eigenvalues: R15 R6 D73 D75 D79 1 -0.56550 -0.56530 0.16960 -0.16954 -0.14495 D94 D71 D69 R17 D53 1 0.14492 0.11840 -0.11837 0.11437 -0.11053 Angle between quadratic step and forces= 73.30 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015369 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62032 -0.00001 0.00000 -0.00003 -0.00003 2.62029 R2 2.66029 -0.00001 0.00000 -0.00002 -0.00002 2.66027 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 2.86316 0.00000 0.00000 0.00001 0.00001 2.86316 R5 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R6 4.37613 -0.00001 0.00000 -0.00022 -0.00022 4.37591 R7 2.94453 0.00000 0.00000 0.00000 0.00000 2.94454 R8 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R9 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R10 2.86320 0.00000 0.00000 -0.00003 -0.00003 2.86316 R11 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R12 2.07028 0.00000 0.00000 0.00001 0.00001 2.07029 R13 2.62036 -0.00001 0.00000 -0.00006 -0.00006 2.62029 R14 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R15 4.37554 -0.00001 0.00000 0.00034 0.00034 4.37588 R16 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R17 2.62528 -0.00001 0.00000 -0.00003 -0.00003 2.62525 R18 2.03573 0.00000 0.00000 0.00002 0.00002 2.03574 R19 2.63214 0.00001 0.00000 0.00006 0.00006 2.63220 R20 2.07619 0.00000 0.00000 -0.00001 -0.00001 2.07618 R21 2.07490 0.00000 0.00000 0.00001 0.00001 2.07491 R22 2.69181 0.00000 0.00000 -0.00002 -0.00002 2.69179 R23 2.69179 0.00000 0.00000 0.00001 0.00001 2.69179 R24 2.03575 0.00000 0.00000 -0.00001 -0.00001 2.03574 R25 2.63227 0.00000 0.00000 -0.00006 -0.00006 2.63220 R26 4.43988 0.00000 0.00000 0.00128 0.00128 4.44116 R27 4.44163 0.00000 0.00000 -0.00047 -0.00047 4.44117 A1 2.06741 0.00000 0.00000 0.00001 0.00001 2.06741 A2 2.09936 0.00000 0.00000 0.00002 0.00002 2.09938 A3 2.09055 0.00000 0.00000 -0.00002 -0.00002 2.09053 A4 2.09876 0.00000 0.00000 0.00002 0.00002 2.09878 A5 2.08080 0.00000 0.00000 0.00002 0.00002 2.08081 A6 1.72740 -0.00001 0.00000 -0.00007 -0.00007 1.72733 A7 2.01644 0.00000 0.00000 0.00000 0.00000 2.01644 A8 1.63579 0.00000 0.00000 -0.00001 -0.00001 1.63578 A9 1.73925 0.00000 0.00000 -0.00001 -0.00001 1.73924 A10 1.96750 0.00000 0.00000 0.00002 0.00002 1.96752 A11 1.87943 0.00000 0.00000 0.00004 0.00004 1.87947 A12 1.91105 0.00000 0.00000 -0.00006 -0.00006 1.91100 A13 1.90724 0.00000 0.00000 0.00004 0.00004 1.90728 A14 1.94896 0.00000 0.00000 -0.00003 -0.00003 1.94893 A15 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A16 1.96751 0.00000 0.00000 0.00000 0.00000 1.96752 A17 1.90726 0.00000 0.00000 0.00002 0.00002 1.90728 A18 1.94898 0.00000 0.00000 -0.00005 -0.00005 1.94893 A19 1.87945 0.00000 0.00000 0.00002 0.00002 1.87947 A20 1.91096 0.00000 0.00000 0.00004 0.00004 1.91100 A21 1.84430 0.00000 0.00000 -0.00002 -0.00002 1.84427 A22 2.09874 0.00000 0.00000 0.00004 0.00004 2.09877 A23 2.01640 0.00000 0.00000 0.00004 0.00004 2.01644 A24 1.63585 0.00000 0.00000 -0.00007 -0.00007 1.63579 A25 2.08082 0.00000 0.00000 -0.00001 -0.00001 2.08081 A26 1.72742 0.00000 0.00000 -0.00008 -0.00008 1.72734 A27 1.73924 0.00000 0.00000 -0.00001 -0.00001 1.73924 A28 2.06737 0.00000 0.00000 0.00004 0.00004 2.06741 A29 2.09052 0.00000 0.00000 0.00002 0.00002 2.09053 A30 2.09941 0.00000 0.00000 -0.00002 -0.00002 2.09938 A31 1.86415 0.00000 0.00000 0.00014 0.00014 1.86429 A32 1.54396 0.00000 0.00000 0.00017 0.00017 1.54413 A33 1.86564 0.00000 0.00000 -0.00007 -0.00007 1.86557 A34 2.21868 0.00000 0.00000 -0.00015 -0.00015 2.21853 A35 1.90232 0.00000 0.00000 -0.00004 -0.00004 1.90228 A36 1.99450 0.00000 0.00000 0.00002 0.00002 1.99452 A37 1.92092 0.00000 0.00000 0.00000 0.00000 1.92092 A38 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A39 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A40 1.91614 0.00000 0.00000 0.00001 0.00001 1.91615 A41 1.91616 0.00000 0.00000 -0.00001 -0.00001 1.91615 A42 1.87431 0.00000 0.00000 0.00001 0.00001 1.87432 A43 1.86443 0.00000 0.00000 -0.00013 -0.00013 1.86430 A44 1.54437 0.00000 0.00000 -0.00023 -0.00023 1.54414 A45 1.86560 0.00000 0.00000 -0.00003 -0.00003 1.86557 A46 2.21845 0.00000 0.00000 0.00008 0.00008 2.21853 A47 1.90222 0.00000 0.00000 0.00005 0.00005 1.90228 A48 1.99440 0.00000 0.00000 0.00012 0.00012 1.99452 A49 1.82426 0.00000 0.00000 -0.00027 -0.00027 1.82398 A50 1.82411 0.00000 0.00000 -0.00013 -0.00013 1.82398 A51 1.05567 0.00000 0.00000 -0.00014 -0.00014 1.05553 A52 1.86543 0.00000 0.00000 0.00001 0.00001 1.86544 A53 1.86542 0.00000 0.00000 0.00002 0.00002 1.86544 A54 2.15586 0.00000 0.00000 -0.00018 -0.00018 2.15568 A55 2.15522 0.00000 0.00000 0.00046 0.00046 2.15568 D1 0.60097 0.00000 0.00000 -0.00005 -0.00005 0.60092 D2 -2.99634 0.00000 0.00000 0.00005 0.00005 -2.99629 D3 -1.13883 0.00000 0.00000 0.00000 0.00000 -1.13883 D4 -2.78350 0.00000 0.00000 0.00000 0.00000 -2.78350 D5 -0.09763 0.00000 0.00000 0.00010 0.00010 -0.09753 D6 1.75989 0.00000 0.00000 0.00005 0.00005 1.75993 D7 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D8 2.89999 0.00000 0.00000 0.00003 0.00003 2.90002 D9 -2.89983 0.00000 0.00000 -0.00019 -0.00019 -2.90002 D10 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D11 -0.56937 0.00000 0.00000 0.00017 0.00017 -0.56920 D12 1.53572 0.00000 0.00000 0.00026 0.00026 1.53598 D13 -2.75026 0.00000 0.00000 0.00024 0.00024 -2.75003 D14 3.01193 0.00000 0.00000 0.00007 0.00007 3.01200 D15 -1.16616 0.00000 0.00000 0.00016 0.00016 -1.16600 D16 0.83104 0.00000 0.00000 0.00014 0.00014 0.83118 D17 1.22210 0.00000 0.00000 0.00009 0.00009 1.22219 D18 -2.95599 0.00000 0.00000 0.00018 0.00018 -2.95581 D19 -0.95879 0.00000 0.00000 0.00015 0.00015 -0.95864 D20 0.98632 0.00000 0.00000 0.00020 0.00020 0.98651 D21 -1.25648 0.00000 0.00000 0.00026 0.00026 -1.25622 D22 3.02061 0.00000 0.00000 0.00019 0.00019 3.02080 D23 -1.13294 0.00000 0.00000 0.00019 0.00019 -1.13274 D24 2.90745 0.00000 0.00000 0.00026 0.00026 2.90771 D25 0.90136 0.00000 0.00000 0.00018 0.00018 0.90154 D26 3.11356 0.00000 0.00000 0.00019 0.00019 3.11376 D27 0.87077 0.00000 0.00000 0.00025 0.00025 0.87102 D28 -1.13533 0.00000 0.00000 0.00018 0.00018 -1.13515 D29 0.00010 0.00000 0.00000 -0.00011 -0.00011 -0.00001 D30 2.08924 0.00000 0.00000 -0.00007 -0.00007 2.08917 D31 -2.15988 0.00000 0.00000 -0.00012 -0.00012 -2.16000 D32 -2.08900 0.00000 0.00000 -0.00020 -0.00020 -2.08919 D33 0.00015 0.00000 0.00000 -0.00016 -0.00016 -0.00001 D34 2.03421 0.00000 0.00000 -0.00021 -0.00021 2.03400 D35 2.16017 0.00000 0.00000 -0.00019 -0.00019 2.15998 D36 -2.03387 0.00000 0.00000 -0.00015 -0.00015 -2.03402 D37 0.00019 0.00000 0.00000 -0.00020 -0.00020 -0.00001 D38 1.77127 0.00000 0.00000 -0.00002 -0.00002 1.77125 D39 -0.42033 0.00000 0.00000 0.00002 0.00002 -0.42031 D40 -2.49222 0.00000 0.00000 0.00000 0.00000 -2.49223 D41 0.56927 0.00000 0.00000 -0.00006 -0.00006 0.56922 D42 -3.01211 0.00000 0.00000 0.00011 0.00011 -3.01200 D43 -1.22226 0.00000 0.00000 0.00007 0.00007 -1.22219 D44 -1.53587 0.00000 0.00000 -0.00009 -0.00009 -1.53597 D45 1.16593 0.00000 0.00000 0.00007 0.00007 1.16600 D46 2.95578 0.00000 0.00000 0.00004 0.00004 2.95582 D47 2.75014 0.00000 0.00000 -0.00009 -0.00009 2.75004 D48 -0.83125 0.00000 0.00000 0.00007 0.00007 -0.83117 D49 0.95861 0.00000 0.00000 0.00004 0.00004 0.95864 D50 0.42039 0.00000 0.00000 -0.00006 -0.00006 0.42032 D51 -1.77117 0.00000 0.00000 -0.00006 -0.00006 -1.77123 D52 2.49233 0.00000 0.00000 -0.00009 -0.00009 2.49224 D53 -0.60111 0.00000 0.00000 0.00018 0.00018 -0.60093 D54 2.78349 0.00000 0.00000 0.00001 0.00001 2.78350 D55 2.99630 0.00000 0.00000 0.00000 0.00000 2.99630 D56 0.09772 0.00000 0.00000 -0.00018 -0.00018 0.09754 D57 1.13877 0.00000 0.00000 0.00006 0.00006 1.13883 D58 -1.75981 0.00000 0.00000 -0.00011 -0.00011 -1.75992 D59 1.13255 0.00000 0.00000 0.00019 0.00019 1.13274 D60 -2.90788 0.00000 0.00000 0.00017 0.00017 -2.90771 D61 -0.90176 0.00000 0.00000 0.00021 0.00021 -0.90155 D62 -0.98670 0.00000 0.00000 0.00018 0.00018 -0.98652 D63 1.25605 0.00000 0.00000 0.00016 0.00016 1.25621 D64 -3.02101 0.00000 0.00000 0.00020 0.00020 -3.02081 D65 -3.11398 0.00000 0.00000 0.00022 0.00022 -3.11376 D66 -0.87122 0.00000 0.00000 0.00019 0.00019 -0.87103 D67 1.13490 0.00000 0.00000 0.00024 0.00024 1.13514 D68 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D69 -1.76596 0.00000 0.00000 0.00017 0.00017 -1.76579 D70 2.01005 0.00000 0.00000 -0.00029 -0.00029 2.00976 D71 1.76570 0.00000 0.00000 0.00008 0.00008 1.76578 D72 -0.00047 0.00001 0.00000 0.00046 0.00046 -0.00001 D73 -2.50764 0.00000 0.00000 0.00000 0.00000 -2.50765 D74 -2.00957 0.00000 0.00000 -0.00018 -0.00018 -2.00975 D75 2.50745 0.00000 0.00000 0.00019 0.00019 2.50764 D76 0.00027 0.00000 0.00000 -0.00026 -0.00026 0.00000 D77 -1.90993 0.00000 0.00000 -0.00007 -0.00007 -1.91001 D78 0.09888 0.00000 0.00000 0.00004 0.00004 0.09892 D79 2.69605 0.00000 0.00000 -0.00025 -0.00025 2.69580 D80 2.59459 0.00000 0.00000 -0.00007 -0.00007 2.59452 D81 -2.59424 0.00000 0.00000 -0.00029 -0.00029 -2.59452 D82 -1.57640 0.00000 0.00000 -0.00006 -0.00006 -1.57646 D83 -0.48204 0.00000 0.00000 -0.00027 -0.00027 -0.48232 D84 0.48237 0.00000 0.00000 -0.00006 -0.00006 0.48232 D85 1.57673 0.00000 0.00000 -0.00027 -0.00027 1.57646 D86 1.92701 0.00000 0.00000 0.00020 0.00020 1.92720 D87 -2.24112 0.00000 0.00000 0.00020 0.00020 -2.24091 D88 -0.15858 0.00000 0.00000 0.00020 0.00020 -0.15839 D89 -1.92685 0.00000 0.00000 -0.00035 -0.00035 -1.92720 D90 2.24126 0.00000 0.00000 -0.00035 -0.00035 2.24091 D91 0.15874 0.00000 0.00000 -0.00036 -0.00036 0.15839 D92 1.90977 0.00000 0.00000 0.00024 0.00024 1.91001 D93 -0.09931 0.00000 0.00000 0.00038 0.00038 -0.09893 D94 -2.69579 0.00000 0.00000 0.00000 0.00000 -2.69579 D95 1.26771 0.00000 0.00000 0.00005 0.00005 1.26776 D96 -0.45452 0.00000 0.00000 0.00009 0.00009 -0.45443 D97 -1.26802 0.00000 0.00000 0.00024 0.00024 -1.26778 D98 0.45445 0.00000 0.00000 -0.00003 -0.00003 0.45442 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000700 0.001800 YES RMS Displacement 0.000154 0.001200 YES Predicted change in Energy=-1.222661D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4078 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5151 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0891 -DE/DX = 0.0 ! ! R6 R(2,13) 2.3157 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5582 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0989 -DE/DX = 0.0 ! ! R9 R(3,23) 1.0955 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5151 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0989 -DE/DX = 0.0 ! ! R12 R(4,22) 1.0955 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3866 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0891 -DE/DX = 0.0 ! ! R15 R(5,15) 2.3154 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0883 -DE/DX = 0.0 ! ! R17 R(13,15) 1.3892 -DE/DX = 0.0 ! ! R18 R(13,16) 1.0773 -DE/DX = 0.0 ! ! R19 R(13,20) 1.3929 -DE/DX = 0.0 ! ! R20 R(14,17) 1.0987 -DE/DX = 0.0 ! ! R21 R(14,18) 1.098 -DE/DX = 0.0 ! ! R22 R(14,20) 1.4244 -DE/DX = 0.0 ! ! R23 R(14,21) 1.4244 -DE/DX = 0.0 ! ! R24 R(15,19) 1.0773 -DE/DX = 0.0 ! ! R25 R(15,21) 1.3929 -DE/DX = 0.0 ! ! R26 R(17,22) 2.3495 -DE/DX = 0.0 ! ! R27 R(17,23) 2.3504 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.4536 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.2845 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.7797 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2501 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.2208 -DE/DX = 0.0 ! ! A6 A(1,2,13) 98.9729 -DE/DX = 0.0 ! ! A7 A(3,2,8) 115.5333 -DE/DX = 0.0 ! ! A8 A(3,2,13) 93.7236 -DE/DX = 0.0 ! ! A9 A(8,2,13) 99.6516 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.7292 -DE/DX = 0.0 ! ! A11 A(2,3,9) 107.6833 -DE/DX = 0.0 ! ! A12 A(2,3,23) 109.4952 -DE/DX = 0.0 ! ! A13 A(4,3,9) 109.2768 -DE/DX = 0.0 ! ! A14 A(4,3,23) 111.6669 -DE/DX = 0.0 ! ! A15 A(9,3,23) 105.6697 -DE/DX = 0.0 ! ! A16 A(3,4,5) 112.7302 -DE/DX = 0.0 ! ! A17 A(3,4,10) 109.2782 -DE/DX = 0.0 ! ! A18 A(3,4,22) 111.6682 -DE/DX = 0.0 ! ! A19 A(5,4,10) 107.6844 -DE/DX = 0.0 ! ! A20 A(5,4,22) 109.4899 -DE/DX = 0.0 ! ! A21 A(10,4,22) 105.6705 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.2489 -DE/DX = 0.0 ! ! A23 A(4,5,11) 115.5311 -DE/DX = 0.0 ! ! A24 A(4,5,15) 93.7275 -DE/DX = 0.0 ! ! A25 A(6,5,11) 119.2221 -DE/DX = 0.0 ! ! A26 A(6,5,15) 98.974 -DE/DX = 0.0 ! ! A27 A(11,5,15) 99.6514 -DE/DX = 0.0 ! ! A28 A(1,6,5) 118.4514 -DE/DX = 0.0 ! ! A29 A(1,6,12) 119.7778 -DE/DX = 0.0 ! ! A30 A(5,6,12) 120.2871 -DE/DX = 0.0 ! ! A31 A(2,13,15) 106.8078 -DE/DX = 0.0 ! ! A32 A(2,13,16) 88.4623 -DE/DX = 0.0 ! ! A33 A(2,13,20) 106.8933 -DE/DX = 0.0 ! ! A34 A(15,13,16) 127.121 -DE/DX = 0.0 ! ! A35 A(15,13,20) 108.9948 -DE/DX = 0.0 ! ! A36 A(16,13,20) 114.2765 -DE/DX = 0.0 ! ! A37 A(17,14,18) 110.0603 -DE/DX = 0.0 ! ! A38 A(17,14,20) 109.8871 -DE/DX = 0.0 ! ! A39 A(17,14,21) 109.8869 -DE/DX = 0.0 ! ! A40 A(18,14,20) 109.7867 -DE/DX = 0.0 ! ! A41 A(18,14,21) 109.7881 -DE/DX = 0.0 ! ! A42 A(20,14,21) 107.3902 -DE/DX = 0.0 ! ! A43 A(5,15,13) 106.8239 -DE/DX = 0.0 ! ! A44 A(5,15,19) 88.4858 -DE/DX = 0.0 ! ! A45 A(5,15,21) 106.8913 -DE/DX = 0.0 ! ! A46 A(13,15,19) 127.1078 -DE/DX = 0.0 ! ! A47 A(13,15,21) 108.9895 -DE/DX = 0.0 ! ! A48 A(19,15,21) 114.2709 -DE/DX = 0.0 ! ! A49 A(14,17,22) 104.5223 -DE/DX = 0.0 ! ! A50 A(14,17,23) 104.514 -DE/DX = 0.0 ! ! A51 A(22,17,23) 60.4857 -DE/DX = 0.0 ! ! A52 A(13,20,14) 106.8812 -DE/DX = 0.0 ! ! A53 A(14,21,15) 106.8808 -DE/DX = 0.0 ! ! A54 A(4,22,17) 123.5219 -DE/DX = 0.0 ! ! A55 A(3,23,17) 123.485 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 34.433 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -171.6777 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) -65.2499 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -159.483 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -5.5937 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) 100.8341 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.008 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 166.1572 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -166.1481 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.0011 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -32.6225 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 87.9905 -DE/DX = 0.0 ! ! D13 D(1,2,3,23) -157.5785 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 172.5708 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -66.8162 -DE/DX = 0.0 ! ! D16 D(8,2,3,23) 47.6149 -DE/DX = 0.0 ! ! D17 D(13,2,3,4) 70.0213 -DE/DX = 0.0 ! ! D18 D(13,2,3,9) -169.3657 -DE/DX = 0.0 ! ! D19 D(13,2,3,23) -54.9347 -DE/DX = 0.0 ! ! D20 D(1,2,13,15) 56.5119 -DE/DX = 0.0 ! ! D21 D(1,2,13,16) -71.9908 -DE/DX = 0.0 ! ! D22 D(1,2,13,20) 173.0682 -DE/DX = 0.0 ! ! D23 D(3,2,13,15) -64.9125 -DE/DX = 0.0 ! ! D24 D(3,2,13,16) 166.5848 -DE/DX = 0.0 ! ! D25 D(3,2,13,20) 51.6439 -DE/DX = 0.0 ! ! D26 D(8,2,13,15) 178.394 -DE/DX = 0.0 ! ! D27 D(8,2,13,16) 49.8914 -DE/DX = 0.0 ! ! D28 D(8,2,13,20) -65.0496 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 0.0056 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 119.7047 -DE/DX = 0.0 ! ! D31 D(2,3,4,22) -123.7521 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) -119.6907 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) 0.0085 -DE/DX = 0.0 ! ! D34 D(9,3,4,22) 116.5516 -DE/DX = 0.0 ! ! D35 D(23,3,4,5) 123.7686 -DE/DX = 0.0 ! ! D36 D(23,3,4,10) -116.5322 -DE/DX = 0.0 ! ! D37 D(23,3,4,22) 0.011 -DE/DX = 0.0 ! ! D38 D(2,3,23,17) 101.486 -DE/DX = 0.0 ! ! D39 D(4,3,23,17) -24.083 -DE/DX = 0.0 ! ! D40 D(9,3,23,17) -142.7937 -DE/DX = 0.0 ! ! D41 D(3,4,5,6) 32.617 -DE/DX = 0.0 ! ! D42 D(3,4,5,11) -172.5812 -DE/DX = 0.0 ! ! D43 D(3,4,5,15) -70.0302 -DE/DX = 0.0 ! ! D44 D(10,4,5,6) -87.9991 -DE/DX = 0.0 ! ! D45 D(10,4,5,11) 66.8028 -DE/DX = 0.0 ! ! D46 D(10,4,5,15) 169.3537 -DE/DX = 0.0 ! ! D47 D(22,4,5,6) 157.5712 -DE/DX = 0.0 ! ! D48 D(22,4,5,11) -47.6269 -DE/DX = 0.0 ! ! D49 D(22,4,5,15) 54.924 -DE/DX = 0.0 ! ! D50 D(3,4,22,17) 24.0864 -DE/DX = 0.0 ! ! D51 D(5,4,22,17) -101.4808 -DE/DX = 0.0 ! ! D52 D(10,4,22,17) 142.7999 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) -34.4413 -DE/DX = 0.0 ! ! D54 D(4,5,6,12) 159.4823 -DE/DX = 0.0 ! ! D55 D(11,5,6,1) 171.6753 -DE/DX = 0.0 ! ! D56 D(11,5,6,12) 5.5988 -DE/DX = 0.0 ! ! D57 D(15,5,6,1) 65.2467 -DE/DX = 0.0 ! ! D58 D(15,5,6,12) -100.8297 -DE/DX = 0.0 ! ! D59 D(4,5,15,13) 64.8902 -DE/DX = 0.0 ! ! D60 D(4,5,15,19) -166.6093 -DE/DX = 0.0 ! ! D61 D(4,5,15,21) -51.6669 -DE/DX = 0.0 ! ! D62 D(6,5,15,13) -56.534 -DE/DX = 0.0 ! ! D63 D(6,5,15,19) 71.9665 -DE/DX = 0.0 ! ! D64 D(6,5,15,21) -173.091 -DE/DX = 0.0 ! ! D65 D(11,5,15,13) -178.4178 -DE/DX = 0.0 ! ! D66 D(11,5,15,19) -49.9173 -DE/DX = 0.0 ! ! D67 D(11,5,15,21) 65.0252 -DE/DX = 0.0 ! ! D68 D(2,13,15,5) 0.012 -DE/DX = 0.0 ! ! D69 D(2,13,15,19) -101.182 -DE/DX = 0.0 ! ! D70 D(2,13,15,21) 115.1672 -DE/DX = 0.0 ! ! D71 D(16,13,15,5) 101.1673 -DE/DX = 0.0 ! ! D72 D(16,13,15,19) -0.0267 -DE/DX = 0.0 ! ! D73 D(16,13,15,21) -143.6775 -DE/DX = 0.0 ! ! D74 D(20,13,15,5) -115.1399 -DE/DX = 0.0 ! ! D75 D(20,13,15,19) 143.6661 -DE/DX = 0.0 ! ! D76 D(20,13,15,21) 0.0153 -DE/DX = 0.0 ! ! D77 D(2,13,20,14) -109.431 -DE/DX = 0.0 ! ! D78 D(15,13,20,14) 5.6656 -DE/DX = 0.0 ! ! D79 D(16,13,20,14) 154.4722 -DE/DX = 0.0 ! ! D80 D(18,14,17,22) 148.6592 -DE/DX = 0.0 ! ! D81 D(18,14,17,23) -148.6388 -DE/DX = 0.0 ! ! D82 D(20,14,17,22) -90.3211 -DE/DX = 0.0 ! ! D83 D(20,14,17,23) -27.6191 -DE/DX = 0.0 ! ! D84 D(21,14,17,22) 27.638 -DE/DX = 0.0 ! ! D85 D(21,14,17,23) 90.34 -DE/DX = 0.0 ! ! D86 D(17,14,20,13) 110.4094 -DE/DX = 0.0 ! ! D87 D(18,14,20,13) -128.4065 -DE/DX = 0.0 ! ! D88 D(21,14,20,13) -9.0862 -DE/DX = 0.0 ! ! D89 D(17,14,21,15) -110.4005 -DE/DX = 0.0 ! ! D90 D(18,14,21,15) 128.4148 -DE/DX = 0.0 ! ! D91 D(20,14,21,15) 9.0953 -DE/DX = 0.0 ! ! D92 D(5,15,21,14) 109.4217 -DE/DX = 0.0 ! ! D93 D(13,15,21,14) -5.6899 -DE/DX = 0.0 ! ! D94 D(19,15,21,14) -154.4573 -DE/DX = 0.0 ! ! D95 D(14,17,22,4) 72.6345 -DE/DX = 0.0 ! ! D96 D(23,17,22,4) -26.0419 -DE/DX = 0.0 ! ! D97 D(14,17,23,3) -72.6521 -DE/DX = 0.0 ! ! D98 D(22,17,23,3) 26.0383 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-282|Freq|RB3LYP|6-31G(d)|C9H12O2|AF2115|14- Dec-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,2.87925694,-4.19504638,0.|C,1.9 6374794,-3.53403538,0.804738|C,1.56206694,-4.11898338,2.14342|C,1.5617 3794,-5.67716338,2.143855|C,1.96330494,-6.26305938,0.805529|C,2.879102 94,-5.60281238,0.000459|H,3.41887594,-3.65483638,-0.775488|H,1.8584959 4,-2.45388038,0.713841|H,2.27752994,-3.75614538,2.894432|H,2.27692894, -6.03990838,2.895167|H,1.85775194,-7.34324338,0.71534|H,3.41862794,-6. 14361438,-0.77468|C,0.01092794,-4.20404638,-0.244199|C,-1.63446906,-4. 89841738,1.145746|C,0.01103294,-5.59328538,-0.243887|H,0.26329894,-3.5 5408438,-1.065386|H,-1.42991606,-4.89829338,2.225209|H,-2.71793206,-4. 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