Entering Gaussian System, Link 0=g03 Initial command: /opt/gaussian03amd/g03/l1.exe /scratch/Gau-19353.inp -scrdir=/scratch/ Entering Link 1 = /opt/gaussian03amd/g03/l1.exe PID= 19354. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: AM64L-G03RevC.02 12-Jun-2004 8-Jul-2005 ****************************************** %chk=jensenT4a.chk --------------------------------------------------------- # b3lyp/6-31+g(d) guess=read geom=checkpoint freq=noraman --------------------------------------------------------- 1/10=4,29=2,30=1,38=1/1,3; 2/40=1/2; 3/5=1,6=6,7=11,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------------------------- Mohamed JPC A 2001 105 3259 TS4a -------------------------------- Redundant internal coordinates taken from checkpoint file: jensenT4a.chk Charge = -1 Multiplicity = 1 C,0,-0.0663448751,-0.4712702413,0.3429296541 H,0,-0.3703379946,-1.5011851493,0.4016775287 H,0,0.3141250488,0.0236355008,1.2187600919 H,0,-0.1434820977,0.0619598507,-0.5877613728 Cl,0,-2.2470161289,0.2187997695,0.9297882896 Cl,0,2.1102883516,-1.1769314614,-0.2387601132 H,0,-3.8364685447,-0.6563132348,-0.4126525339 O,0,-4.5032217348,-0.7870498156,-1.1262340927 H,0,-3.975334925,-1.0126130058,-1.906787337 O,0,4.1887042989,1.2256081122,-0.7172994854 H,0,3.7434331239,1.9747871387,-0.2939480166 H,0,3.4989235633,0.5230961027,-0.7557935795 H,0,5.1351756414,0.2253478382,0.7128275367 O,0,5.2603637691,-0.4197728644,1.4382350116 H,0,4.4653150337,-0.9750618295,1.3650926186 H,0,-3.8775945641,2.1147897641,-0.4564475955 O,0,-4.6234662885,2.126652386,-1.0803902838 H,0,-4.8103531779,1.1739146868,-1.2045134622 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0754 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0755 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0754 calculate D2E/DX2 analytically ! ! R4 R(1,5) 2.3613 calculate D2E/DX2 analytically ! ! R5 R(1,6) 2.3609 calculate D2E/DX2 analytically ! ! R6 R(2,5) 2.5998 calculate D2E/DX2 analytically ! ! R7 R(2,6) 2.5824 calculate D2E/DX2 analytically ! ! R8 R(3,5) 2.5848 calculate D2E/DX2 analytically ! ! R9 R(3,6) 2.6061 calculate D2E/DX2 analytically ! ! R10 R(4,5) 2.5985 calculate D2E/DX2 analytically ! ! R11 R(4,6) 2.5954 calculate D2E/DX2 analytically ! ! R12 R(5,7) 2.2571 calculate D2E/DX2 analytically ! ! R13 R(5,16) 2.8592 calculate D2E/DX2 analytically ! ! R14 R(6,12) 2.2552 calculate D2E/DX2 analytically ! ! R15 R(6,15) 2.8564 calculate D2E/DX2 analytically ! ! R16 R(7,8) 0.9853 calculate D2E/DX2 analytically ! ! R17 R(8,9) 0.9689 calculate D2E/DX2 analytically ! ! R18 R(8,18) 1.9864 calculate D2E/DX2 analytically ! ! R19 R(10,11) 0.9689 calculate D2E/DX2 analytically ! ! R20 R(10,12) 0.9853 calculate D2E/DX2 analytically ! ! R21 R(10,13) 1.9853 calculate D2E/DX2 analytically ! ! R22 R(13,14) 0.9788 calculate D2E/DX2 analytically ! ! R23 R(14,15) 0.9725 calculate D2E/DX2 analytically ! ! R24 R(16,17) 0.9725 calculate D2E/DX2 analytically ! ! R25 R(17,18) 0.9788 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.7474 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.1227 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.1298 calculate D2E/DX2 analytically ! ! A4 A(5,2,6) 131.3535 calculate D2E/DX2 analytically ! ! A5 A(5,3,6) 130.9321 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 130.7856 calculate D2E/DX2 analytically ! ! A7 A(1,5,7) 112.9053 calculate D2E/DX2 analytically ! ! A8 A(1,5,16) 126.8659 calculate D2E/DX2 analytically ! ! A9 A(2,5,3) 42.0563 calculate D2E/DX2 analytically ! ! A10 A(2,5,4) 42.0213 calculate D2E/DX2 analytically ! ! A11 A(2,5,7) 97.5278 calculate D2E/DX2 analytically ! ! A12 A(2,5,16) 138.7526 calculate D2E/DX2 analytically ! ! A13 A(3,5,4) 42.1515 calculate D2E/DX2 analytically ! ! A14 A(3,5,7) 137.3068 calculate D2E/DX2 analytically ! ! A15 A(3,5,16) 132.0164 calculate D2E/DX2 analytically ! ! A16 A(4,5,7) 101.4969 calculate D2E/DX2 analytically ! ! A17 A(4,5,16) 102.6229 calculate D2E/DX2 analytically ! ! A18 A(7,5,16) 64.3507 calculate D2E/DX2 analytically ! ! A19 A(1,6,12) 113.5071 calculate D2E/DX2 analytically ! ! A20 A(1,6,15) 126.9156 calculate D2E/DX2 analytically ! ! A21 A(2,6,3) 42.0211 calculate D2E/DX2 analytically ! ! A22 A(2,6,4) 42.1952 calculate D2E/DX2 analytically ! ! A23 A(2,6,12) 137.988 calculate D2E/DX2 analytically ! ! A24 A(2,6,15) 131.4215 calculate D2E/DX2 analytically ! ! A25 A(3,6,4) 41.9972 calculate D2E/DX2 analytically ! ! A26 A(3,6,12) 101.8491 calculate D2E/DX2 analytically ! ! A27 A(3,6,15) 102.8059 calculate D2E/DX2 analytically ! ! A28 A(4,6,12) 98.2817 calculate D2E/DX2 analytically ! ! A29 A(4,6,15) 139.2623 calculate D2E/DX2 analytically ! ! A30 A(12,6,15) 64.3917 calculate D2E/DX2 analytically ! ! A31 A(5,7,8) 163.4802 calculate D2E/DX2 analytically ! ! A32 A(7,8,9) 104.2194 calculate D2E/DX2 analytically ! ! A33 A(7,8,18) 90.125 calculate D2E/DX2 analytically ! ! A34 A(9,8,18) 106.398 calculate D2E/DX2 analytically ! ! A35 A(11,10,12) 104.2794 calculate D2E/DX2 analytically ! ! A36 A(11,10,13) 107.0922 calculate D2E/DX2 analytically ! ! A37 A(12,10,13) 90.1527 calculate D2E/DX2 analytically ! ! A38 A(6,12,10) 163.66 calculate D2E/DX2 analytically ! ! A39 A(10,13,14) 157.955 calculate D2E/DX2 analytically ! ! A40 A(13,14,15) 102.4758 calculate D2E/DX2 analytically ! ! A41 A(6,15,14) 139.1644 calculate D2E/DX2 analytically ! ! A42 A(5,16,17) 139.1592 calculate D2E/DX2 analytically ! ! A43 A(16,17,18) 102.4699 calculate D2E/DX2 analytically ! ! A44 A(8,18,17) 157.8785 calculate D2E/DX2 analytically ! ! A45 L(5,1,6,12,-1) 180.4045 calculate D2E/DX2 analytically ! ! A46 L(5,1,6,12,-2) 179.8708 calculate D2E/DX2 analytically ! ! D1 D(7,5,6,12) 120.9132 calculate D2E/DX2 analytically ! ! D2 D(7,5,6,15) -164.1819 calculate D2E/DX2 analytically ! ! D3 D(16,5,6,12) 46.6203 calculate D2E/DX2 analytically ! ! D4 D(16,5,6,15) 121.5252 calculate D2E/DX2 analytically ! ! D5 D(6,2,5,3) -32.5095 calculate D2E/DX2 analytically ! ! D6 D(6,2,5,4) 32.4516 calculate D2E/DX2 analytically ! ! D7 D(6,2,5,7) 131.292 calculate D2E/DX2 analytically ! ! D8 D(6,2,5,16) 72.0589 calculate D2E/DX2 analytically ! ! D9 D(5,2,6,3) 32.2353 calculate D2E/DX2 analytically ! ! D10 D(5,2,6,4) -32.3733 calculate D2E/DX2 analytically ! ! D11 D(5,2,6,12) -7.0761 calculate D2E/DX2 analytically ! ! D12 D(5,2,6,15) 89.7156 calculate D2E/DX2 analytically ! ! D13 D(6,3,5,2) 31.947 calculate D2E/DX2 analytically ! ! D14 D(6,3,5,4) -32.7075 calculate D2E/DX2 analytically ! ! D15 D(6,3,5,7) 7.8763 calculate D2E/DX2 analytically ! ! D16 D(6,3,5,16) -88.861 calculate D2E/DX2 analytically ! ! D17 D(5,3,6,2) -32.2132 calculate D2E/DX2 analytically ! ! D18 D(5,3,6,4) 32.8621 calculate D2E/DX2 analytically ! ! D19 D(5,3,6,12) 122.113 calculate D2E/DX2 analytically ! ! D20 D(5,3,6,15) -171.7908 calculate D2E/DX2 analytically ! ! D21 D(6,4,5,2) -31.9587 calculate D2E/DX2 analytically ! ! D22 D(6,4,5,3) 32.778 calculate D2E/DX2 analytically ! ! D23 D(6,4,5,7) -120.4682 calculate D2E/DX2 analytically ! ! D24 D(6,4,5,16) 173.5557 calculate D2E/DX2 analytically ! ! D25 D(5,4,6,2) 32.0794 calculate D2E/DX2 analytically ! ! D26 D(5,4,6,3) -32.5851 calculate D2E/DX2 analytically ! ! D27 D(5,4,6,12) -131.122 calculate D2E/DX2 analytically ! ! D28 D(5,4,6,15) -71.1405 calculate D2E/DX2 analytically ! ! D29 D(1,5,7,8) -97.2399 calculate D2E/DX2 analytically ! ! D30 D(2,5,7,8) -116.9986 calculate D2E/DX2 analytically ! ! D31 D(3,5,7,8) -101.0016 calculate D2E/DX2 analytically ! ! D32 D(4,5,7,8) -74.5447 calculate D2E/DX2 analytically ! ! D33 D(16,5,7,8) 24.0659 calculate D2E/DX2 analytically ! ! D34 D(1,5,16,17) 100.8533 calculate D2E/DX2 analytically ! ! D35 D(2,5,16,17) 71.4111 calculate D2E/DX2 analytically ! ! D36 D(3,5,16,17) 132.1767 calculate D2E/DX2 analytically ! ! D37 D(4,5,16,17) 97.3449 calculate D2E/DX2 analytically ! ! D38 D(7,5,16,17) 0.5079 calculate D2E/DX2 analytically ! ! D39 D(1,6,12,10) 98.9058 calculate D2E/DX2 analytically ! ! D40 D(2,6,12,10) 102.0558 calculate D2E/DX2 analytically ! ! D41 D(3,6,12,10) 76.3772 calculate D2E/DX2 analytically ! ! D42 D(4,6,12,10) 118.9158 calculate D2E/DX2 analytically ! ! D43 D(15,6,12,10) -22.2836 calculate D2E/DX2 analytically ! ! D44 D(1,6,15,14) -102.1537 calculate D2E/DX2 analytically ! ! D45 D(2,6,15,14) -133.542 calculate D2E/DX2 analytically ! ! D46 D(3,6,15,14) -98.1728 calculate D2E/DX2 analytically ! ! D47 D(4,6,15,14) -72.8533 calculate D2E/DX2 analytically ! ! D48 D(12,6,15,14) -1.0171 calculate D2E/DX2 analytically ! ! D49 D(5,7,8,9) 79.5993 calculate D2E/DX2 analytically ! ! D50 D(5,7,8,18) -27.3655 calculate D2E/DX2 analytically ! ! D51 D(7,8,18,17) 20.7195 calculate D2E/DX2 analytically ! ! D52 D(9,8,18,17) -84.1545 calculate D2E/DX2 analytically ! ! D53 D(11,10,12,6) -82.2099 calculate D2E/DX2 analytically ! ! D54 D(13,10,12,6) 25.4857 calculate D2E/DX2 analytically ! ! D55 D(11,10,13,14) 85.5489 calculate D2E/DX2 analytically ! ! D56 D(12,10,13,14) -19.454 calculate D2E/DX2 analytically ! ! D57 D(10,13,14,15) 13.4167 calculate D2E/DX2 analytically ! ! D58 D(13,14,15,6) -0.3652 calculate D2E/DX2 analytically ! ! D59 D(5,16,17,18) 0.9594 calculate D2E/DX2 analytically ! ! D60 D(16,17,18,8) -14.5229 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.066345 -0.471270 0.342930 2 1 0 -0.370338 -1.501185 0.401678 3 1 0 0.314125 0.023636 1.218760 4 1 0 -0.143482 0.061960 -0.587761 5 17 0 -2.247016 0.218800 0.929788 6 17 0 2.110288 -1.176931 -0.238760 7 1 0 -3.836469 -0.656313 -0.412653 8 8 0 -4.503222 -0.787050 -1.126234 9 1 0 -3.975335 -1.012613 -1.906787 10 8 0 4.188704 1.225608 -0.717299 11 1 0 3.743433 1.974787 -0.293948 12 1 0 3.498924 0.523096 -0.755794 13 1 0 5.135176 0.225348 0.712828 14 8 0 5.260364 -0.419773 1.438235 15 1 0 4.465315 -0.975062 1.365093 16 1 0 -3.877595 2.114790 -0.456448 17 8 0 -4.623466 2.126652 -1.080390 18 1 0 -4.810353 1.173915 -1.204513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075448 0.000000 3 H 1.075532 1.860428 0.000000 4 H 1.075393 1.863833 1.863972 0.000000 5 Cl 2.361340 2.599840 2.584770 2.598540 0.000000 6 Cl 2.360943 2.582404 2.606133 2.595406 4.722253 7 H 3.849543 3.659372 4.511238 3.766262 2.257062 8 O 4.684446 4.463769 5.418767 4.474159 3.213942 9 H 4.542519 4.308563 5.407617 4.192569 3.542545 10 O 4.702013 5.428847 4.495045 4.487616 6.719007 11 H 4.572004 5.430414 4.225569 4.342044 6.361329 12 H 3.860971 4.517592 3.780379 3.675323 5.995799 13 H 5.260981 5.778271 4.851720 5.438976 7.385382 14 O 5.438398 5.826552 4.970921 5.791224 7.551625 15 H 4.672747 4.958681 4.272141 5.111757 6.831558 16 H 4.674648 5.110039 4.974913 4.263209 2.859233 17 O 5.435292 5.783323 5.838543 4.957408 3.650786 18 H 5.254220 5.426762 5.784088 4.836994 3.469609 6 7 8 9 10 6 Cl 0.000000 7 H 5.972035 0.000000 8 O 6.684170 0.985317 0.000000 9 H 6.312220 1.542294 0.968920 0.000000 10 O 3.212633 8.248505 8.931271 8.548453 0.000000 11 H 3.550146 8.024443 8.736576 8.432389 0.968897 12 H 2.255155 7.437522 8.117145 7.716718 0.985293 13 H 3.467254 9.084846 9.864370 9.560143 1.985344 14 O 3.648092 9.286231 10.101435 9.840669 2.915829 15 H 2.856439 8.495975 9.310033 9.052689 3.042338 16 H 6.836487 2.771754 3.043139 3.448722 8.119351 17 O 7.547547 2.968187 2.916543 3.310286 8.865555 18 H 7.372546 2.219286 1.986414 2.443634 9.012385 11 12 13 14 15 11 H 0.000000 12 H 1.542885 0.000000 13 H 2.451751 2.218744 0.000000 14 O 3.321965 2.967395 0.978810 0.000000 15 H 3.460511 2.770658 1.521560 0.972522 0.000000 16 H 7.624046 7.552226 9.282630 9.670373 9.081263 17 O 8.405151 8.285528 10.102558 10.512747 9.909943 18 H 8.639316 8.346795 10.172980 10.532963 9.861998 16 17 18 16 H 0.000000 17 O 0.972507 0.000000 18 H 1.521475 0.978796 0.000000 Stoichiometry CH11Cl2O4(1-) Framework group C1[X(CH11Cl2O4)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009816 -0.554814 0.190217 2 1 0 -0.196734 -1.584852 -0.039885 3 1 0 0.433539 -0.295714 1.144206 4 1 0 -0.207463 0.213231 -0.530454 5 17 0 -2.150960 -0.314443 1.111737 6 17 0 2.168459 -0.811956 -0.730754 7 1 0 -3.787663 -0.935506 -0.312978 8 8 0 -4.509941 -0.927763 -0.983131 9 1 0 -4.046927 -0.856367 -1.831263 10 8 0 3.972492 1.843910 -0.617398 11 1 0 3.509823 2.383046 0.041413 12 1 0 3.345485 1.109849 -0.814423 13 1 0 5.142483 0.584912 0.376400 14 8 0 5.396093 -0.224525 0.864829 15 1 0 4.648543 -0.820457 0.686412 16 1 0 -4.071633 1.706173 0.476650 17 8 0 -4.875468 1.814542 -0.059891 18 1 0 -4.991253 0.924064 -0.449358 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8694736 0.2529678 0.2449685 Standard basis: 6-31+G(d) (6D, 7F) There are 163 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 163 basis functions, 316 primitive gaussians, 163 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 403.3384641680 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 163 RedAO= T NBF= 163 NBsUse= 163 1.00D-06 NBFU= 163 Initial guess read from the checkpoint file: jensenT4a.chk Initial guess 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) (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) 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(RB+HF-LYP) = -1266.14218329 A.U. after 1 cycles Convg = 0.1421D-08 -V/T = 2.0049 S**2 = 0.0000 Range of M.O.s used for correlation: 1 163 NBasis= 163 NAE= 42 NBE= 42 NFC= 0 NFV= 0 NROrb= 163 NOA= 42 NOB= 42 NVA= 121 NVB= 121 **** Warning!!: The largest alpha MO coefficient is 0.15999023D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 57 IRICut= 57 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 57 degrees of freedom in the 1st order CPHF. 54 vectors were produced by pass 0. AX will form 54 AO Fock derivatives at one time. 54 vectors were produced by pass 1. 54 vectors were produced by pass 2. 54 vectors were produced by pass 3. 54 vectors were produced by pass 4. 36 vectors were produced by pass 5. 3 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.15D-15 Conv= 1.00D-12. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 102.69 Bohr**3. End of Minotr Frequency-dependent properties file 721 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.37582-101.37577 -19.06693 -19.06633 -19.03325 Alpha occ. eigenvalues -- -19.03255 -10.15814 -9.29036 -9.29031 -7.05044 Alpha occ. eigenvalues -- -7.05038 -7.04703 -7.04699 -7.04652 -7.04646 Alpha occ. eigenvalues -- -0.91967 -0.91906 -0.88505 -0.88434 -0.66089 Alpha occ. eigenvalues -- -0.63537 -0.57900 -0.43645 -0.43596 -0.40228 Alpha occ. eigenvalues -- -0.40159 -0.35414 -0.35337 -0.30269 -0.30211 Alpha occ. eigenvalues -- -0.27597 -0.27510 -0.23086 -0.21862 -0.21803 Alpha occ. eigenvalues -- -0.18893 -0.18824 -0.17069 -0.16865 -0.16296 Alpha occ. eigenvalues -- -0.16109 -0.15222 Alpha virt. eigenvalues -- 0.05691 0.09975 0.11718 0.14325 0.14905 Alpha virt. eigenvalues -- 0.15415 0.16750 0.17693 0.19109 0.19327 Alpha virt. eigenvalues -- 0.20593 0.21930 0.22711 0.23569 0.24260 Alpha virt. eigenvalues -- 0.25484 0.25556 0.26175 0.27005 0.27574 Alpha virt. eigenvalues -- 0.27858 0.27972 0.29363 0.29664 0.30351 Alpha virt. eigenvalues -- 0.30952 0.31706 0.31917 0.32542 0.32736 Alpha virt. eigenvalues -- 0.33657 0.34057 0.34934 0.36808 0.38321 Alpha virt. eigenvalues -- 0.39157 0.39376 0.43229 0.48147 0.48521 Alpha virt. eigenvalues -- 0.69114 0.69316 0.73084 0.74057 0.76661 Alpha virt. eigenvalues -- 0.78800 0.79621 0.83376 0.84009 0.88380 Alpha virt. eigenvalues -- 0.94432 0.94616 0.98635 0.98881 1.01284 Alpha virt. eigenvalues -- 1.01429 1.02802 1.03027 1.04621 1.05172 Alpha virt. eigenvalues -- 1.09694 1.09910 1.11192 1.11796 1.14776 Alpha virt. eigenvalues -- 1.14990 1.19003 1.22364 1.22490 1.22709 Alpha virt. eigenvalues -- 1.23093 1.24264 1.24358 1.25372 1.25439 Alpha virt. eigenvalues -- 1.27575 1.27825 1.28765 1.29304 1.31901 Alpha virt. eigenvalues -- 1.32287 1.38176 1.39221 1.40531 1.46627 Alpha virt. eigenvalues -- 1.48033 1.48276 1.59607 1.60773 1.76361 Alpha virt. eigenvalues -- 1.77281 1.81959 1.82046 1.83055 1.83202 Alpha virt. eigenvalues -- 1.85488 1.85555 1.86078 1.86148 1.89385 Alpha virt. eigenvalues -- 1.89467 1.93952 1.94221 2.12535 2.32176 Alpha virt. eigenvalues -- 2.32827 2.38894 2.39455 2.44386 2.44480 Alpha virt. eigenvalues -- 2.71933 2.72018 2.76795 2.76903 3.91383 Alpha virt. eigenvalues -- 3.91972 3.94912 3.95738 4.29859 4.48871 Alpha virt. eigenvalues -- 4.50350 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.497458 0.388566 0.388783 0.385945 -0.026374 -0.026121 2 H 0.388566 0.443820 -0.020267 -0.021103 -0.027651 -0.040107 3 H 0.388783 -0.020267 0.442950 -0.021082 -0.039237 -0.028263 4 H 0.385945 -0.021103 -0.021082 0.449336 -0.033869 -0.032595 5 Cl -0.026374 -0.027651 -0.039237 -0.033869 17.659536 0.001072 6 Cl -0.026121 -0.040107 -0.028263 -0.032595 0.001072 17.661648 7 H 0.004219 -0.000068 0.000043 0.000010 0.074715 0.000151 8 O -0.011049 0.000011 -0.000059 -0.000105 -0.057825 -0.000233 9 H 0.003542 -0.000002 0.000001 0.000007 -0.001961 0.000091 10 O -0.009576 -0.000059 -0.000099 0.000009 -0.000166 -0.060993 11 H 0.003074 0.000001 0.000006 -0.000001 0.000089 -0.001362 12 H 0.003423 0.000043 0.000005 -0.000055 0.000151 0.075777 13 H -0.000190 0.000000 0.000001 0.000000 -0.000004 -0.000819 14 O -0.008044 0.000001 0.000035 -0.000003 -0.000201 0.001703 15 H -0.003345 0.000002 -0.000004 0.000002 -0.000042 0.018522 16 H -0.003358 0.000002 0.000002 -0.000002 0.018294 -0.000049 17 O -0.007842 -0.000003 0.000000 0.000035 0.001228 -0.000199 18 H -0.000177 0.000000 0.000000 0.000001 -0.000871 -0.000002 7 8 9 10 11 12 1 C 0.004219 -0.011049 0.003542 -0.009576 0.003074 0.003423 2 H -0.000068 0.000011 -0.000002 -0.000059 0.000001 0.000043 3 H 0.000043 -0.000059 0.000001 -0.000099 0.000006 0.000005 4 H 0.000010 -0.000105 0.000007 0.000009 -0.000001 -0.000055 5 Cl 0.074715 -0.057825 -0.001961 -0.000166 0.000089 0.000151 6 Cl 0.000151 -0.000233 0.000091 -0.060993 -0.001362 0.075777 7 H 0.290642 0.156806 -0.017643 0.000000 0.000000 0.000000 8 O 0.156806 8.747930 0.209384 0.000000 0.000000 0.000000 9 H -0.017643 0.209384 0.329913 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 8.747120 0.209838 0.157092 11 H 0.000000 0.000000 0.000000 0.209838 0.329870 -0.017571 12 H 0.000000 0.000000 0.000000 0.157092 -0.017571 0.290744 13 H 0.000000 0.000000 0.000000 0.012720 -0.002510 -0.002772 14 O 0.000000 0.000000 0.000000 -0.012652 -0.001272 -0.001913 15 H 0.000000 0.000000 0.000000 0.000356 0.000083 -0.000310 16 H -0.000309 0.000311 0.000083 0.000000 0.000000 0.000000 17 O -0.001921 -0.012292 -0.001356 0.000000 0.000000 0.000000 18 H -0.002822 0.013036 -0.002607 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000190 -0.008044 -0.003345 -0.003358 -0.007842 -0.000177 2 H 0.000000 0.000001 0.000002 0.000002 -0.000003 0.000000 3 H 0.000001 0.000035 -0.000004 0.000002 0.000000 0.000000 4 H 0.000000 -0.000003 0.000002 -0.000002 0.000035 0.000001 5 Cl -0.000004 -0.000201 -0.000042 0.018294 0.001228 -0.000871 6 Cl -0.000819 0.001703 0.018522 -0.000049 -0.000199 -0.000002 7 H 0.000000 0.000000 0.000000 -0.000309 -0.001921 -0.002822 8 O 0.000000 0.000000 0.000000 0.000311 -0.012292 0.013036 9 H 0.000000 0.000000 0.000000 0.000083 -0.001356 -0.002607 10 O 0.012720 -0.012652 0.000356 0.000000 0.000000 0.000000 11 H -0.002510 -0.001272 0.000083 0.000000 0.000000 0.000000 12 H -0.002772 -0.001913 -0.000310 0.000000 0.000000 0.000000 13 H 0.268413 0.202505 -0.016061 0.000000 0.000000 0.000000 14 O 0.202505 8.603425 0.212725 0.000000 0.000000 0.000000 15 H -0.016061 0.212725 0.318412 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.318691 0.213083 -0.016086 17 O 0.000000 0.000000 0.000000 0.213083 8.603046 0.202205 18 H 0.000000 0.000000 0.000000 -0.016086 0.202205 0.268543 Mulliken atomic charges: 1 1 C -0.578931 2 H 0.276813 3 H 0.277186 4 H 0.273470 5 Cl -0.566883 6 Cl -0.568219 7 H 0.496178 8 O -1.045915 9 H 0.480550 10 O -1.043590 11 H 0.479756 12 H 0.495386 13 H 0.538717 14 O -0.996310 15 H 0.469659 16 H 0.469339 17 O -0.995984 18 H 0.538780 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.248538 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 Cl -0.566883 6 Cl -0.568219 7 H 0.000000 8 O -0.069188 9 H 0.000000 10 O -0.068448 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 O 0.012066 15 H 0.000000 16 H 0.000000 17 O 0.012135 18 H 0.000000 Sum of Mulliken charges= -1.00000 APT atomic charges: 1 1 C 1.209035 2 H -0.016509 3 H -0.014925 4 H -0.022452 5 Cl -1.061047 6 Cl -1.060641 7 H 0.454757 8 O -0.749819 9 H 0.269112 10 O -0.748720 11 H 0.268844 12 H 0.452667 13 H 0.402803 14 O -0.704852 15 H 0.312280 16 H 0.309637 17 O -0.701899 18 H 0.401729 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.155149 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 Cl -1.061047 6 Cl -1.060641 7 H 0.000000 8 O -0.025950 9 H 0.000000 10 O -0.027209 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 O 0.010231 15 H 0.000000 16 H 0.000000 17 O 0.009467 18 H 0.000000 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 4380.9948 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4968 Y= -0.0014 Z= -1.1821 Tot= 1.2822 Quadrupole moment (field-independent basis, Debye-Ang): XX= -177.0222 YY= -73.1050 ZZ= -70.4218 XY= 12.2910 XZ= 6.3755 YZ= 3.7070 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.1725 YY= 33.7446 ZZ= 36.4279 XY= 12.2910 XZ= 6.3755 YZ= 3.7070 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -49.0124 YYY= -2.1345 ZZZ= -17.5654 XYY= 40.5009 XXY= -45.9007 XXZ= -31.7361 XZZ= -24.5096 YZZ= 1.1763 YYZ= 14.5840 XYZ= 6.1512 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7921.6957 YYYY= -506.4040 ZZZZ= -330.2512 XXXY= 313.4452 XXXZ= -197.8084 YYYX= 82.4287 YYYZ= 25.5519 ZZZX= 60.1116 ZZZY= 10.6703 XXYY= -1130.3789 XXZZ= -915.5702 YYZZ= -146.2800 XXYZ= 59.4765 YYXZ= 34.0748 ZZXY= -0.1809 N-N= 4.033384641680D+02 E-N=-3.819349790865D+03 KE= 1.259963650001D+03 Exact polarizability: 154.218 -4.267 75.003 -20.479 3.200 78.849 Approx polarizability: 186.651 -7.805 91.459 -34.740 6.089 102.772 Full mass-weighted force constant matrix: Low frequencies --- -345.8499 -2.7241 -0.0035 -0.0034 0.0032 4.9290 Low frequencies --- 5.6334 7.8991 12.6631 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 545.5248301 518.6921313 753.8146356 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 -- -345.8499 6.6847 12.3142 Red. masses -- 11.4040 8.1767 9.2618 Frc consts -- 0.8037 0.0002 0.0008 IR Inten -- 1176.1749 0.7074 0.9521 Atom AN X Y Z X Y Z X Y Z 1 6 0.81 -0.09 -0.34 0.00 0.15 -0.04 -0.04 0.01 0.09 2 1 0.06 -0.01 -0.04 -0.01 0.15 -0.04 -0.02 0.01 0.08 3 1 0.07 -0.02 -0.04 0.03 0.14 -0.05 -0.12 0.02 0.12 4 1 0.07 -0.01 -0.03 -0.01 0.15 -0.04 0.00 0.01 0.07 5 17 -0.15 0.02 0.05 0.03 0.17 0.01 -0.12 0.00 -0.07 6 17 -0.15 0.00 0.06 -0.02 0.13 -0.10 0.03 0.03 0.26 7 1 -0.05 0.12 0.11 0.03 -0.11 0.13 -0.07 0.02 -0.14 8 8 0.01 -0.01 0.01 0.00 -0.23 0.16 -0.06 0.04 -0.15 9 1 0.10 0.05 0.07 -0.03 -0.27 0.13 -0.06 0.13 -0.13 10 8 0.01 0.01 0.01 0.19 -0.02 0.19 0.10 -0.01 -0.01 11 1 0.08 0.11 -0.03 0.23 -0.06 0.25 0.23 -0.04 0.10 12 1 -0.10 0.14 -0.01 0.13 0.05 0.11 0.05 0.00 0.08 13 1 -0.05 -0.02 -0.01 0.08 -0.23 0.06 0.28 -0.04 -0.29 14 8 0.01 0.01 0.00 0.01 -0.31 -0.03 0.38 -0.04 -0.34 15 1 0.02 -0.03 0.14 -0.04 -0.22 -0.10 0.34 -0.04 -0.17 16 1 -0.03 -0.13 0.05 -0.17 -0.04 -0.13 -0.20 -0.04 0.04 17 8 0.01 0.00 0.00 -0.20 -0.17 -0.11 -0.21 -0.04 0.05 18 1 -0.05 0.01 -0.02 -0.14 -0.22 -0.01 -0.16 -0.02 -0.01 4 5 6 A A A Frequencies -- 14.4195 20.8020 23.7208 Red. masses -- 8.8276 7.3957 7.0230 Frc consts -- 0.0011 0.0019 0.0023 IR Inten -- 2.7028 3.1659 2.3674 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.11 -0.05 0.05 0.05 0.01 0.02 0.05 2 1 -0.06 0.01 0.07 0.00 0.04 0.03 -0.07 0.04 0.01 3 1 -0.05 -0.04 0.10 -0.07 0.05 0.06 0.05 -0.06 0.06 4 1 -0.13 0.03 0.16 -0.10 0.05 0.07 0.04 0.07 0.10 5 17 -0.05 -0.10 0.20 -0.07 -0.11 0.06 0.04 0.12 0.11 6 17 -0.12 0.10 0.01 -0.05 0.17 0.03 -0.04 -0.08 -0.02 7 1 0.07 -0.05 0.05 0.01 -0.03 -0.07 0.30 0.10 -0.15 8 8 0.16 -0.04 -0.05 0.06 0.01 -0.12 0.39 0.08 -0.25 9 1 0.27 -0.17 0.00 0.11 0.06 -0.09 0.49 0.26 -0.18 10 8 -0.09 0.08 0.10 0.34 -0.07 -0.32 -0.11 -0.04 -0.03 11 1 -0.02 0.01 0.20 0.40 0.11 -0.43 -0.13 -0.05 -0.03 12 1 -0.12 0.10 0.09 0.23 0.01 -0.23 -0.09 -0.05 -0.03 13 1 -0.01 -0.04 -0.15 0.06 -0.11 -0.02 -0.08 -0.02 -0.03 14 8 0.03 -0.10 -0.26 -0.13 -0.08 0.15 -0.07 -0.01 -0.03 15 1 0.00 -0.07 -0.25 -0.22 0.03 0.17 -0.06 -0.02 -0.04 16 1 0.21 0.02 -0.19 -0.01 -0.11 0.10 -0.25 -0.05 0.16 17 8 0.30 0.07 -0.32 0.02 -0.05 0.07 -0.21 -0.13 0.09 18 1 0.27 0.06 -0.28 0.03 -0.02 -0.01 0.00 -0.09 -0.05 7 8 9 A A A Frequencies -- 47.3327 49.3640 65.8905 Red. masses -- 8.0134 7.7400 1.0230 Frc consts -- 0.0106 0.0111 0.0026 IR Inten -- 0.4897 1.5605 0.0292 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 -0.02 0.14 -0.07 0.05 0.00 0.00 0.00 2 1 -0.02 -0.05 -0.08 0.17 -0.08 0.07 0.20 -0.16 0.52 3 1 0.03 -0.13 -0.02 0.10 -0.04 0.06 0.00 0.56 -0.15 4 1 -0.06 -0.02 0.04 0.11 -0.09 0.04 -0.20 -0.40 -0.37 5 17 0.02 -0.13 0.12 0.09 -0.11 0.01 0.00 -0.01 0.00 6 17 -0.05 0.01 -0.14 0.15 0.01 0.10 0.00 0.00 -0.01 7 1 0.01 0.13 0.11 0.02 0.11 0.07 0.01 0.01 -0.01 8 8 0.02 0.16 0.10 -0.01 0.14 0.10 0.01 0.01 -0.01 9 1 0.03 0.05 0.10 -0.04 0.06 0.08 0.01 0.00 -0.01 10 8 0.09 -0.13 0.04 -0.03 0.18 -0.06 0.00 0.00 0.01 11 1 0.06 -0.08 -0.03 0.00 0.12 0.00 -0.01 0.01 0.00 12 1 0.07 -0.11 0.02 -0.01 0.17 -0.05 0.00 0.00 0.01 13 1 0.10 0.08 0.07 -0.08 -0.07 -0.06 0.00 0.00 0.01 14 8 0.27 0.17 0.14 -0.30 -0.17 -0.13 0.00 -0.01 0.00 15 1 0.38 0.01 0.21 -0.43 0.02 -0.24 0.01 -0.01 0.00 16 1 -0.36 0.34 -0.09 -0.28 0.31 -0.10 -0.01 0.00 0.01 17 8 -0.31 0.12 -0.21 -0.26 0.11 -0.17 0.00 0.00 0.01 18 1 -0.10 0.05 -0.12 -0.09 0.04 -0.07 0.00 0.01 0.00 10 11 12 A A A Frequencies -- 149.1740 152.3868 188.3984 Red. masses -- 6.9300 5.4088 5.2970 Frc consts -- 0.0909 0.0740 0.1108 IR Inten -- 1.5887 7.9035 0.3721 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.13 -0.13 0.17 0.19 0.15 0.00 0.04 -0.02 2 1 0.02 0.13 -0.16 0.17 0.19 0.15 0.00 0.04 -0.01 3 1 -0.09 0.13 -0.11 0.17 0.18 0.16 -0.01 0.05 -0.02 4 1 -0.03 0.14 -0.12 0.13 0.20 0.18 0.00 0.03 -0.02 5 17 0.02 -0.08 -0.15 0.08 -0.01 0.08 0.04 0.00 -0.02 6 17 -0.03 0.15 0.10 0.06 0.09 -0.03 -0.04 -0.01 0.03 7 1 0.31 0.08 0.15 -0.24 -0.08 -0.17 0.03 0.10 0.02 8 8 0.25 0.01 0.21 -0.24 0.02 -0.17 -0.04 0.23 0.08 9 1 0.18 -0.10 0.16 -0.22 0.10 -0.16 -0.12 0.39 0.05 10 8 -0.23 -0.24 -0.05 -0.20 -0.19 -0.04 0.13 -0.17 0.12 11 1 -0.20 -0.15 -0.10 -0.23 -0.11 -0.13 0.28 -0.25 0.29 12 1 -0.26 -0.26 0.06 -0.18 -0.23 0.02 0.03 -0.07 0.07 13 1 -0.12 -0.12 -0.02 -0.10 -0.08 0.03 -0.16 0.12 -0.25 14 8 0.02 -0.05 0.03 0.02 -0.05 0.03 -0.16 0.18 -0.14 15 1 0.07 -0.15 0.15 0.09 -0.14 0.06 -0.16 0.16 -0.06 16 1 -0.01 0.20 0.06 0.00 -0.17 -0.06 0.08 -0.18 -0.09 17 8 0.00 0.05 0.02 0.00 -0.06 -0.03 0.06 -0.25 -0.08 18 1 0.14 0.00 0.08 -0.11 -0.03 -0.07 0.06 -0.30 0.02 13 14 15 A A A Frequencies -- 189.2484 194.9133 203.0644 Red. masses -- 5.3430 4.2274 5.0429 Frc consts -- 0.1127 0.0946 0.1225 IR Inten -- 1.3987 4.9420 14.8231 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 -0.14 -0.08 0.32 -0.29 0.12 0.31 0.28 2 1 -0.08 -0.01 -0.14 -0.09 0.33 -0.29 0.12 0.32 0.28 3 1 -0.07 -0.01 -0.15 -0.07 0.33 -0.30 0.12 0.31 0.29 4 1 -0.08 -0.02 -0.15 -0.08 0.33 -0.29 0.15 0.32 0.29 5 17 0.00 0.02 0.03 -0.02 -0.06 0.10 -0.08 -0.07 -0.10 6 17 0.01 -0.01 0.02 0.07 -0.09 0.04 -0.05 -0.11 -0.07 7 1 -0.01 0.11 0.04 -0.06 -0.02 0.00 0.15 0.07 0.02 8 8 -0.04 0.23 0.08 -0.02 -0.03 -0.04 0.07 0.06 0.09 9 1 -0.08 0.41 0.07 0.03 -0.21 -0.02 -0.02 -0.13 0.03 10 8 -0.11 0.19 -0.11 0.03 0.02 0.01 0.04 0.11 0.00 11 1 -0.21 0.22 -0.22 0.07 -0.16 0.18 -0.08 0.12 -0.09 12 1 -0.02 0.10 -0.06 0.07 0.00 -0.04 0.11 0.07 -0.05 13 1 0.17 -0.12 0.21 0.03 0.00 -0.08 0.07 0.04 0.11 14 8 0.15 -0.17 0.13 -0.03 0.02 -0.02 0.03 -0.03 0.02 15 1 0.12 -0.13 0.09 -0.06 0.05 0.02 0.03 0.01 -0.09 16 1 0.07 -0.21 -0.08 -0.07 -0.04 0.08 -0.02 0.01 0.04 17 8 0.06 -0.26 -0.08 -0.01 0.04 0.01 0.01 -0.04 -0.01 18 1 0.05 -0.30 0.01 -0.01 0.09 -0.09 0.10 -0.05 -0.02 16 17 18 A A A Frequencies -- 218.8620 229.9630 233.6966 Red. masses -- 17.3897 1.1231 1.1233 Frc consts -- 0.4908 0.0350 0.0361 IR Inten -- 1.0471 64.4184 180.8918 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 -0.05 0.01 0.01 0.02 -0.01 0.03 -0.01 2 1 -0.05 0.11 -0.04 0.02 0.00 0.04 0.00 0.03 -0.01 3 1 0.02 0.09 -0.07 0.01 0.02 0.02 0.00 0.04 -0.02 4 1 -0.01 0.10 -0.05 0.01 0.00 0.01 -0.01 0.03 -0.02 5 17 0.45 -0.06 -0.08 -0.01 0.00 0.00 0.00 -0.01 0.00 6 17 -0.44 -0.06 0.16 0.01 0.00 -0.01 0.00 -0.01 0.01 7 1 -0.04 -0.09 -0.21 -0.01 -0.08 0.03 -0.04 -0.14 0.04 8 8 -0.11 -0.09 -0.13 0.01 -0.03 0.00 0.01 -0.06 0.00 9 1 -0.20 -0.13 -0.18 0.03 0.45 0.06 0.05 0.75 0.09 10 8 0.05 0.20 -0.04 -0.03 0.03 -0.05 0.02 -0.01 0.03 11 1 0.22 0.04 0.22 0.23 -0.47 0.55 -0.14 0.28 -0.33 12 1 0.01 0.24 -0.03 -0.01 0.04 -0.14 0.02 -0.03 0.08 13 1 0.16 -0.09 -0.08 0.10 -0.15 -0.26 -0.06 0.09 0.16 14 8 0.06 -0.04 0.05 0.01 0.00 0.03 0.00 0.00 -0.02 15 1 -0.04 0.03 0.22 -0.02 -0.01 0.17 0.01 0.01 -0.11 16 1 0.03 0.08 -0.09 0.05 0.09 -0.07 0.07 0.13 -0.09 17 8 -0.04 0.08 0.01 0.00 0.01 -0.01 0.00 0.03 -0.02 18 1 -0.08 0.09 0.01 -0.07 -0.06 0.17 -0.12 -0.09 0.28 19 20 21 A A A Frequencies -- 312.8231 316.2482 358.8250 Red. masses -- 1.0319 1.0312 1.0443 Frc consts -- 0.0595 0.0608 0.0792 IR Inten -- 33.6737 34.6855 66.5985 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 2 1 0.01 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 5 17 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 17 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.01 7 1 -0.43 -0.11 0.43 -0.03 -0.01 0.03 0.00 0.00 0.00 8 8 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.61 0.00 0.32 0.04 0.00 0.02 0.00 0.00 0.00 10 8 0.00 0.00 0.00 -0.02 0.00 -0.01 0.02 0.02 -0.01 11 1 -0.03 -0.03 0.00 0.54 0.42 0.02 -0.02 -0.14 0.08 12 1 0.02 -0.01 -0.03 -0.39 0.19 0.43 0.03 0.05 -0.18 13 1 0.01 0.01 0.01 -0.14 -0.16 -0.20 -0.45 -0.06 0.09 14 8 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 0.02 0.02 15 1 0.00 0.01 -0.01 0.11 -0.18 0.15 0.53 -0.54 -0.39 16 1 0.00 -0.24 -0.05 0.00 -0.01 -0.01 -0.01 0.00 0.01 17 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.10 0.12 -0.24 -0.01 0.01 -0.01 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 362.5422 391.9261 392.6275 Red. masses -- 1.0415 1.0676 1.0650 Frc consts -- 0.0807 0.0966 0.0967 IR Inten -- 66.3037 115.4706 21.1149 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 5 17 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 6 17 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 7 1 -0.09 -0.16 0.06 0.12 0.16 -0.08 0.05 0.07 -0.04 8 8 -0.03 -0.01 -0.01 0.02 -0.02 0.03 0.01 -0.01 0.01 9 1 0.08 0.10 0.06 -0.15 0.22 -0.04 -0.07 0.09 -0.02 10 8 0.00 0.00 0.00 0.01 0.01 0.01 -0.02 -0.02 -0.03 11 1 0.00 0.00 0.00 -0.09 0.01 -0.06 0.22 -0.02 0.15 12 1 0.00 0.00 0.00 0.02 0.02 -0.10 -0.06 -0.05 0.22 13 1 0.00 0.00 -0.01 -0.17 -0.07 -0.05 0.41 0.17 0.12 14 8 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.04 15 1 -0.01 0.00 0.01 -0.02 -0.06 0.30 0.04 0.15 -0.70 16 1 -0.42 0.24 0.67 -0.30 -0.58 0.34 -0.13 -0.25 0.15 17 8 0.02 -0.01 -0.03 0.02 0.03 -0.02 0.01 0.01 -0.01 18 1 0.50 -0.08 -0.01 -0.35 0.15 -0.18 -0.14 0.06 -0.08 25 26 27 A A A Frequencies -- 694.8372 697.0123 719.4881 Red. masses -- 1.0529 1.0520 1.0602 Frc consts -- 0.2995 0.3011 0.3234 IR Inten -- 155.9061 165.4956 116.7524 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 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 3 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.01 4 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 -0.01 5 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.03 -0.01 -0.10 0.24 0.09 -0.07 0.74 0.08 8 8 0.00 0.00 0.00 0.00 0.02 -0.03 -0.01 -0.04 -0.01 9 1 -0.01 0.01 0.00 0.17 -0.30 0.04 0.05 0.11 0.04 10 8 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 0.02 -0.02 11 1 0.27 -0.08 0.22 0.01 0.00 0.01 0.00 -0.08 0.06 12 1 -0.18 0.16 -0.09 -0.03 0.03 -0.03 0.26 -0.33 0.40 13 1 -0.34 0.32 0.72 -0.01 0.01 0.03 -0.10 0.04 0.10 14 8 0.03 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 15 1 -0.16 0.16 0.13 -0.01 0.01 0.00 0.01 -0.05 0.10 16 1 0.01 0.00 -0.01 -0.13 0.05 0.21 0.03 0.14 -0.01 17 8 0.00 0.00 0.00 0.03 0.00 -0.03 0.00 -0.01 0.01 18 1 0.02 0.01 -0.03 -0.42 -0.26 0.70 0.13 0.02 -0.10 28 29 30 A A A Frequencies -- 720.2120 951.2467 952.3513 Red. masses -- 1.0633 1.0122 1.0122 Frc consts -- 0.3250 0.5397 0.5409 IR Inten -- 365.3605 0.1252 0.1383 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.02 0.01 0.01 -0.48 0.05 0.21 -0.57 0.06 0.24 3 1 0.00 0.00 0.00 0.74 -0.08 -0.31 -0.13 0.01 0.05 4 1 -0.01 0.00 0.00 -0.26 0.03 0.11 0.71 -0.08 -0.30 5 17 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 6 17 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 7 1 -0.05 0.56 0.05 0.00 0.01 0.00 0.00 -0.02 0.00 8 8 -0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.03 0.11 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 10 8 0.00 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.10 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.34 0.42 -0.51 0.01 -0.01 0.01 0.00 0.00 0.00 13 1 0.13 -0.04 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.02 0.07 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.03 0.11 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.13 0.03 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1080.5099 1423.0637 1425.8350 Red. masses -- 1.0452 1.1039 1.1034 Frc consts -- 0.7190 1.3171 1.3216 IR Inten -- 147.8832 4.7187 5.0465 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 -0.03 -0.06 -0.06 0.02 -0.07 0.06 2 1 0.53 -0.06 -0.22 0.14 -0.19 0.38 -0.25 0.14 -0.62 3 1 0.53 -0.06 -0.22 -0.03 0.34 -0.16 0.01 0.70 -0.16 4 1 0.52 -0.06 -0.22 0.28 0.56 0.51 0.03 -0.03 0.08 5 17 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 17 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1706.3546 1707.6998 1742.5042 Red. masses -- 1.0795 1.0793 1.0767 Frc consts -- 1.8519 1.8545 1.9262 IR Inten -- 192.4246 41.9921 341.9069 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 1 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 3 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 4 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.20 0.02 -0.21 0.47 0.04 -0.50 0.08 -0.05 -0.08 8 8 -0.03 0.00 0.00 -0.06 0.00 0.01 -0.01 0.00 0.00 9 1 0.22 0.00 0.12 0.53 -0.01 0.28 0.06 0.00 0.04 10 8 -0.06 -0.01 0.02 0.02 0.00 -0.01 -0.01 0.00 0.00 11 1 0.47 0.36 0.03 -0.20 -0.15 -0.01 0.05 0.04 0.00 12 1 0.46 -0.27 -0.44 -0.19 0.11 0.18 0.08 -0.06 -0.02 13 1 0.10 0.04 0.03 -0.03 -0.01 -0.01 -0.38 -0.20 -0.14 14 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.03 -0.01 0.02 15 1 0.05 -0.07 0.05 -0.02 0.02 -0.01 -0.18 0.28 -0.22 16 1 0.01 -0.04 -0.02 0.01 -0.08 -0.03 -0.04 0.49 0.14 17 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.03 -0.04 0.01 18 1 0.04 -0.02 0.02 0.09 -0.03 0.04 -0.47 0.19 -0.28 37 38 39 A A A Frequencies -- 1744.5363 3219.1603 3415.2654 Red. masses -- 1.0765 1.0078 1.1233 Frc consts -- 1.9303 6.1535 7.7196 IR Inten -- 56.7604 0.2330 8.4065 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 -0.03 -0.08 -0.06 2 1 0.00 0.00 0.00 0.11 0.55 0.12 0.14 0.70 0.15 3 1 0.00 0.00 0.00 -0.23 -0.14 -0.51 0.27 0.16 0.60 4 1 0.00 0.00 0.00 0.12 -0.41 0.39 -0.01 0.03 -0.05 5 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.05 -0.04 -0.05 -0.01 0.00 0.00 0.01 0.00 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.04 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.05 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.09 0.07 0.02 0.00 0.01 0.00 0.01 0.01 0.00 13 1 0.49 0.25 0.18 0.00 0.00 0.00 0.00 0.00 0.00 14 8 -0.04 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.23 -0.36 0.29 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.03 0.39 0.11 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.37 0.15 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3416.0434 3489.1165 3494.1926 Red. masses -- 1.1237 1.0594 1.0592 Frc consts -- 7.7257 7.5986 7.6196 IR Inten -- 5.4299 1217.3666 196.7010 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.07 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.07 0.34 0.09 0.00 -0.01 0.00 0.00 0.01 0.00 3 1 -0.18 -0.12 -0.40 0.00 0.00 -0.01 0.00 0.00 -0.01 4 1 -0.16 0.58 -0.54 0.00 0.00 0.00 0.00 0.00 0.00 5 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 17 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 0.49 -0.02 0.49 0.48 -0.02 0.48 8 8 0.00 0.00 0.00 -0.03 0.00 -0.02 -0.03 0.00 -0.02 9 1 0.00 0.00 0.00 0.04 0.01 -0.11 0.04 0.01 -0.11 10 8 0.00 0.00 0.00 -0.03 -0.03 0.00 0.03 0.03 0.00 11 1 0.00 0.00 0.00 0.04 -0.08 -0.08 -0.04 0.08 0.08 12 1 0.01 0.01 0.00 0.42 0.51 0.16 -0.43 -0.52 -0.16 13 1 0.00 0.00 0.00 0.02 -0.08 0.05 -0.02 0.09 -0.05 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 18 1 0.00 0.00 0.00 -0.02 -0.09 -0.04 -0.02 -0.09 -0.04 43 44 45 A A A Frequencies -- 3616.6576 3616.8732 3755.0813 Red. masses -- 1.0535 1.0535 1.0734 Frc consts -- 8.1188 8.1197 8.9177 IR Inten -- 151.0747 378.8973 193.9992 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 0.00 -0.04 -0.08 0.00 -0.08 -0.01 0.00 -0.01 8 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 12 1 0.07 0.09 0.03 -0.04 -0.05 -0.01 -0.02 -0.03 -0.01 13 1 -0.18 0.71 -0.40 0.09 -0.36 0.21 0.08 -0.20 0.13 14 8 0.02 -0.03 0.03 -0.01 0.02 -0.01 0.03 0.05 0.00 15 1 -0.20 -0.20 -0.03 0.10 0.10 0.02 -0.61 -0.52 -0.14 16 1 0.12 0.00 0.08 0.23 0.00 0.16 -0.40 0.04 -0.28 17 8 0.00 0.02 0.01 -0.01 0.05 0.01 0.03 0.01 0.02 18 1 -0.07 -0.38 -0.18 -0.14 -0.74 -0.35 -0.01 -0.14 -0.06 46 47 48 A A A Frequencies -- 3755.4993 3808.0131 3808.7642 Red. masses -- 1.0734 1.0689 1.0689 Frc consts -- 8.9194 9.1320 9.1362 IR Inten -- 53.0276 68.8752 51.9578 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 0.00 0.03 0.13 0.00 0.08 0.02 0.00 0.01 8 8 0.00 0.00 0.00 0.02 0.00 -0.06 0.00 0.00 -0.01 9 1 0.00 0.00 -0.01 -0.44 -0.07 0.87 -0.06 -0.01 0.13 10 8 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.04 0.04 11 1 0.00 0.00 0.00 -0.06 0.08 0.10 0.45 -0.56 -0.66 12 1 -0.02 -0.02 -0.01 0.02 0.01 0.00 -0.11 -0.10 -0.01 13 1 0.05 -0.12 0.08 0.00 0.00 0.00 0.00 0.01 0.00 14 8 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.37 -0.31 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.67 -0.07 0.46 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.04 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.24 0.09 0.00 -0.01 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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 157.00344 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 965.373997134.271877367.23865 X 0.99995 0.00448 0.00888 Y -0.00455 0.99996 0.00784 Z -0.00884 -0.00788 0.99993 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08972 0.01214 0.01176 Rotational constants (GHZ): 1.86947 0.25297 0.24497 1 imaginary frequencies ignored. Zero-point vibrational energy 353469.9 (Joules/Mol) 84.48132 (Kcal/Mol) Warning -- explicit consideration of 23 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 9.62 17.72 20.75 29.93 34.13 (Kelvin) 68.10 71.02 94.80 214.63 219.25 271.06 272.29 280.44 292.16 314.89 330.86 336.24 450.08 455.01 516.27 521.62 563.89 564.90 999.71 1002.84 1035.18 1036.22 1368.63 1370.22 1554.61 2047.47 2051.46 2455.06 2457.00 2507.07 2510.00 4631.65 4913.80 4914.92 5020.05 5027.36 5203.56 5203.87 5402.72 5403.32 5478.87 5479.96 Zero-point correction= 0.134630 (Hartree/Particle) Thermal correction to Energy= 0.152322 Thermal correction to Enthalpy= 0.153266 Thermal correction to Gibbs Free Energy= 0.080969 Sum of electronic and zero-point Energies= -1266.007554 Sum of electronic and thermal Energies= -1265.989861 Sum of electronic and thermal Enthalpies= -1265.988917 Sum of electronic and thermal Free Energies= -1266.061215 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 95.584 52.534 152.163 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.063 Rotational 0.889 2.981 32.295 Vibrational 93.806 46.572 78.805 Vibration 1 0.593 1.987 8.811 Vibration 2 0.593 1.987 7.597 Vibration 3 0.593 1.986 7.284 Vibration 4 0.593 1.986 6.556 Vibration 5 0.593 1.985 6.295 Vibration 6 0.595 1.979 4.926 Vibration 7 0.595 1.978 4.843 Vibration 8 0.597 1.971 4.273 Vibration 9 0.618 1.904 2.683 Vibration 10 0.619 1.900 2.642 Vibration 11 0.633 1.856 2.244 Vibration 12 0.633 1.855 2.235 Vibration 13 0.636 1.847 2.181 Vibration 14 0.639 1.836 2.105 Vibration 15 0.647 1.812 1.968 Vibration 16 0.652 1.795 1.879 Vibration 17 0.654 1.789 1.850 Vibration 18 0.701 1.649 1.347 Vibration 19 0.703 1.643 1.329 Vibration 20 0.734 1.557 1.127 Vibration 21 0.736 1.549 1.111 Vibration 22 0.759 1.487 0.993 Vibration 23 0.760 1.486 0.990 Q Log10(Q) Ln(Q) Total Bot 0.571530D-37 -37.242961 -85.755086 Total V=0 0.481069D+25 24.682207 56.832883 Vib (Bot) 0.289867D-51 -51.537801 -118.670173 Vib (Bot) 1 0.309985D+02 1.491340 3.433938 Vib (Bot) 2 0.168256D+02 1.225971 2.822903 Vib (Bot) 3 0.143683D+02 1.157404 2.665021 Vib (Bot) 4 0.995760D+01 0.998155 2.298336 Vib (Bot) 5 0.873125D+01 0.941076 2.166908 Vib (Bot) 6 0.436855D+01 0.640337 1.474430 Vib (Bot) 7 0.418798D+01 0.622005 1.432220 Vib (Bot) 8 0.313178D+01 0.495791 1.141602 Vib (Bot) 9 0.135960D+01 0.133412 0.307192 Vib (Bot) 10 0.132970D+01 0.123753 0.284951 Vib (Bot) 11 0.106294D+01 0.026509 0.061040 Vib (Bot) 12 0.105784D+01 0.024421 0.056231 Vib (Bot) 13 0.102496D+01 0.010707 0.024655 Vib (Bot) 14 0.980774D+00 -0.008431 -0.019414 Vib (Bot) 15 0.904213D+00 -0.043729 -0.100690 Vib (Bot) 16 0.856493D+00 -0.067276 -0.154909 Vib (Bot) 17 0.841423D+00 -0.074985 -0.172660 Vib (Bot) 18 0.603479D+00 -0.219338 -0.505044 Vib (Bot) 19 0.595741D+00 -0.224942 -0.517948 Vib (Bot) 20 0.511207D+00 -0.291403 -0.670980 Vib (Bot) 21 0.504713D+00 -0.296956 -0.683766 Vib (Bot) 22 0.457442D+00 -0.339664 -0.782106 Vib (Bot) 23 0.456394D+00 -0.340660 -0.784399 Vib (V=0) 0.243987D+11 10.387367 23.917797 Vib (V=0) 1 0.315025D+02 1.498345 3.450067 Vib (V=0) 2 0.173330D+02 1.238875 2.852615 Vib (V=0) 3 0.148770D+02 1.172514 2.699813 Vib (V=0) 4 0.104701D+02 1.019953 2.348528 Vib (V=0) 5 0.924555D+01 0.965933 2.224142 Vib (V=0) 6 0.489707D+01 0.689936 1.588636 Vib (V=0) 7 0.471773D+01 0.673733 1.551327 Vib (V=0) 8 0.367144D+01 0.564837 1.300585 Vib (V=0) 9 0.194863D+01 0.289728 0.667124 Vib (V=0) 10 0.192060D+01 0.283436 0.652636 Vib (V=0) 11 0.167467D+01 0.223929 0.515615 Vib (V=0) 12 0.167006D+01 0.222731 0.512857 Vib (V=0) 13 0.164041D+01 0.214954 0.494949 Vib (V=0) 14 0.160087D+01 0.204356 0.470548 Vib (V=0) 15 0.153325D+01 0.185612 0.427388 Vib (V=0) 16 0.149176D+01 0.173698 0.399954 Vib (V=0) 17 0.147877D+01 0.169901 0.391212 Vib (V=0) 18 0.128370D+01 0.108464 0.249747 Vib (V=0) 19 0.127776D+01 0.106449 0.245107 Vib (V=0) 20 0.121508D+01 0.084603 0.194806 Vib (V=0) 21 0.121045D+01 0.082946 0.190990 Vib (V=0) 22 0.117768D+01 0.071028 0.163548 Vib (V=0) 23 0.117698D+01 0.070767 0.162948 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.773248D+08 7.888319 18.163526 Rotational 0.254989D+07 6.406521 14.751561 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000229 0.000000162 -0.000004330 2 1 0.000000503 -0.000002647 -0.000003522 3 1 -0.000000100 0.000000132 -0.000002137 4 1 0.000002049 -0.000001336 0.000005798 5 17 -0.000001600 -0.000003417 -0.000001208 6 17 0.000001783 0.000002244 -0.000001000 7 1 0.000000622 -0.000004807 -0.000002860 8 8 0.000002761 -0.000002821 -0.000002577 9 1 0.000001463 -0.000001603 -0.000004476 10 8 -0.000000352 0.000004490 0.000003370 11 1 -0.000001825 0.000004148 0.000004601 12 1 -0.000000972 0.000005610 0.000002701 13 1 -0.000000466 0.000004729 0.000001783 14 8 -0.000000301 0.000002622 0.000002576 15 1 0.000000664 0.000002110 0.000000252 16 1 -0.000001532 -0.000002511 0.000002069 17 8 -0.000001299 -0.000001222 0.000001116 18 1 -0.000001169 -0.000005883 -0.000002156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005883 RMS 0.000002727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003526 RMS 0.000000578 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.02096 0.00007 0.00012 0.00014 0.00016 Eigenvalues --- 0.00033 0.00035 0.00045 0.00057 0.00064 Eigenvalues --- 0.00065 0.00075 0.00077 0.00172 0.00188 Eigenvalues --- 0.00341 0.00378 0.00722 0.00740 0.00794 Eigenvalues --- 0.00797 0.00986 0.00991 0.01088 0.01095 Eigenvalues --- 0.01554 0.01979 0.01981 0.02065 0.02075 Eigenvalues --- 0.02680 0.04635 0.05240 0.08953 0.08980 Eigenvalues --- 0.09842 0.09851 0.22237 0.26479 0.28223 Eigenvalues --- 0.43433 0.43459 0.45109 0.45118 0.49310 Eigenvalues --- 0.49324 0.52046 0.520641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvalue 1 out of range, new value = 0.020957 Eigenvector: 1 R1 0.00024 R2 -0.00038 R3 -0.00004 R4 -0.68571 R5 0.68600 R6 -0.08151 R7 0.07815 R8 -0.08033 R9 0.08462 R10 -0.07946 R11 0.07970 R12 0.06856 R13 0.03545 R14 -0.06891 R15 -0.03555 R16 -0.01065 R17 0.00062 R18 0.00483 R19 -0.00061 R20 0.01067 R21 -0.00470 R22 0.00054 R23 0.00249 R24 -0.00249 R25 -0.00054 A1 -0.00021 A2 -0.00046 A3 0.00165 A4 0.00171 A5 -0.00183 A6 0.00004 A7 -0.01483 A8 -0.00759 A9 0.01263 A10 0.01252 A11 -0.01679 A12 -0.00494 A13 0.01286 A14 -0.00592 A15 -0.00462 A16 -0.01761 A17 -0.01461 A18 0.00383 A19 0.01518 A20 0.00752 A21 -0.01284 A22 -0.01252 A23 0.00623 A24 0.00422 A25 -0.01255 A26 0.01785 A27 0.01400 A28 0.01693 A29 0.00419 A30 -0.00410 A31 -0.02614 A32 0.00552 A33 0.01347 A34 0.00646 A35 -0.00531 A36 -0.00653 A37 -0.01401 A38 0.02681 A39 -0.00455 A40 -0.01271 A41 0.01087 A42 -0.01067 A43 0.01275 A44 0.00435 A45 -0.00026 A46 -0.00142 D1 -0.00604 D2 0.00010 D3 0.00042 D4 0.00656 D5 -0.00328 D6 0.00020 D7 -0.00809 D8 0.00412 D9 -0.00014 D10 0.00280 D11 -0.00242 D12 0.00168 D13 0.00055 D14 -0.00223 D15 -0.00497 D16 -0.00021 D17 0.00218 D18 -0.00053 D19 0.00237 D20 0.00272 D21 0.00087 D22 0.00388 D23 0.00370 D24 0.00426 D25 -0.00395 D26 -0.00035 D27 -0.00863 D28 0.00393 D29 -0.00099 D30 -0.00706 D31 -0.00014 D32 0.00355 D33 -0.00425 D34 -0.00353 D35 -0.00944 D36 0.00470 D37 -0.00197 D38 0.01047 D39 -0.00074 D40 -0.00056 D41 0.00315 D42 -0.00734 D43 -0.00384 D44 -0.00360 D45 0.00483 D46 -0.00220 D47 -0.00984 D48 0.01076 D49 0.01141 D50 0.00070 D51 0.00828 D52 -0.00212 D53 0.01118 D54 0.00022 D55 -0.00231 D56 0.00828 D57 0.00810 D58 -0.01575 D59 -0.01556 D60 0.00818 Angle between quadratic step and forces= 84.70 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022253 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03230 0.00000 0.00000 0.00000 0.00000 2.03230 R2 2.03246 0.00000 0.00000 0.00000 0.00000 2.03246 R3 2.03220 0.00000 0.00000 -0.00001 -0.00002 2.03218 R4 4.46229 0.00000 0.00000 0.00000 0.00000 4.46229 R5 4.46154 0.00000 0.00000 0.00001 0.00001 4.46155 R6 4.91299 0.00000 0.00000 0.00001 0.00001 4.91299 R7 4.88004 0.00000 0.00000 0.00003 0.00003 4.88007 R8 4.88451 0.00000 0.00000 0.00001 0.00001 4.88452 R9 4.92488 0.00000 0.00000 -0.00001 -0.00001 4.92487 R10 4.91053 0.00000 0.00000 0.00001 0.00001 4.91054 R11 4.90461 0.00000 0.00000 -0.00002 -0.00002 4.90459 R12 4.26523 0.00000 0.00000 -0.00004 -0.00004 4.26519 R13 5.40317 0.00000 0.00000 0.00016 0.00016 5.40333 R14 4.26163 0.00000 0.00000 -0.00005 -0.00005 4.26158 R15 5.39789 0.00000 0.00000 0.00014 0.00014 5.39803 R16 1.86198 0.00000 0.00000 0.00000 0.00000 1.86198 R17 1.83099 0.00000 0.00000 0.00000 0.00000 1.83099 R18 3.75378 0.00000 0.00000 -0.00002 -0.00002 3.75375 R19 1.83095 0.00000 0.00000 0.00000 0.00000 1.83095 R20 1.86193 0.00000 0.00000 0.00000 0.00000 1.86194 R21 3.75176 0.00000 0.00000 -0.00005 -0.00005 3.75171 R22 1.84968 0.00000 0.00000 0.00000 0.00000 1.84969 R23 1.83780 0.00000 0.00000 0.00000 0.00000 1.83780 R24 1.83777 0.00000 0.00000 0.00000 0.00000 1.83777 R25 1.84966 0.00000 0.00000 0.00001 0.00001 1.84966 A1 2.08999 0.00000 0.00000 0.00002 0.00002 2.09001 A2 2.09654 0.00000 0.00000 0.00001 0.00001 2.09654 A3 2.09666 0.00000 0.00000 -0.00003 -0.00003 2.09663 A4 2.29255 0.00000 0.00000 -0.00001 -0.00001 2.29254 A5 2.28520 0.00000 0.00000 0.00001 0.00001 2.28520 A6 2.28264 0.00000 0.00000 0.00001 0.00001 2.28265 A7 1.97057 0.00000 0.00000 -0.00005 -0.00005 1.97052 A8 2.21423 0.00000 0.00000 0.00023 0.00023 2.21446 A9 0.73402 0.00000 0.00000 0.00000 0.00000 0.73402 A10 0.73341 0.00000 0.00000 0.00000 0.00000 0.73341 A11 1.70218 0.00000 0.00000 -0.00010 -0.00010 1.70209 A12 2.42169 0.00000 0.00000 0.00017 0.00017 2.42186 A13 0.73568 0.00000 0.00000 -0.00001 -0.00001 0.73567 A14 2.39645 0.00000 0.00000 -0.00006 -0.00006 2.39640 A15 2.30412 0.00000 0.00000 0.00023 0.00023 2.30435 A16 1.77145 0.00000 0.00000 0.00001 0.00001 1.77147 A17 1.79111 0.00000 0.00000 0.00023 0.00023 1.79134 A18 1.12313 0.00000 0.00000 0.00003 0.00003 1.12316 A19 1.98107 0.00000 0.00000 -0.00012 -0.00012 1.98095 A20 2.21509 0.00000 0.00000 0.00031 0.00031 2.21540 A21 0.73341 0.00000 0.00000 0.00000 0.00000 0.73341 A22 0.73645 0.00000 0.00000 0.00000 0.00000 0.73644 A23 2.40835 0.00000 0.00000 -0.00012 -0.00012 2.40822 A24 2.29374 0.00000 0.00000 0.00029 0.00029 2.29403 A25 0.73299 0.00000 0.00000 -0.00001 -0.00001 0.73298 A26 1.77760 0.00000 0.00000 -0.00010 -0.00010 1.77751 A27 1.79430 0.00000 0.00000 0.00030 0.00030 1.79460 A28 1.71534 0.00000 0.00000 -0.00013 -0.00013 1.71521 A29 2.43059 0.00000 0.00000 0.00024 0.00024 2.43083 A30 1.12385 0.00000 0.00000 0.00000 0.00000 1.12385 A31 2.85327 0.00000 0.00000 -0.00003 -0.00003 2.85324 A32 1.81897 0.00000 0.00000 0.00001 0.00001 1.81899 A33 1.57298 0.00000 0.00000 0.00003 0.00003 1.57301 A34 1.85700 0.00000 0.00000 0.00001 0.00001 1.85701 A35 1.82002 0.00000 0.00000 0.00001 0.00001 1.82003 A36 1.86911 0.00000 0.00000 0.00000 0.00000 1.86911 A37 1.57346 0.00000 0.00000 0.00002 0.00002 1.57349 A38 2.85641 0.00000 0.00000 0.00003 0.00003 2.85644 A39 2.75683 0.00000 0.00000 0.00003 0.00003 2.75687 A40 1.78854 0.00000 0.00000 0.00000 0.00000 1.78854 A41 2.42888 0.00000 0.00000 -0.00005 -0.00005 2.42882 A42 2.42879 0.00000 0.00000 -0.00009 -0.00009 2.42869 A43 1.78844 0.00000 0.00000 0.00001 0.00001 1.78845 A44 2.75550 0.00000 0.00000 0.00008 0.00008 2.75558 A45 3.14865 0.00000 0.00000 -0.00001 -0.00001 3.14864 A46 3.13934 0.00000 0.00000 0.00000 0.00000 3.13934 D1 2.11033 0.00000 0.00000 0.00009 0.00009 2.11042 D2 -2.86551 0.00000 0.00000 0.00008 0.00008 -2.86543 D3 0.81368 0.00000 0.00000 0.00003 0.00003 0.81371 D4 2.12102 0.00000 0.00000 0.00002 0.00002 2.12104 D5 -0.56740 0.00000 0.00000 0.00001 0.00001 -0.56739 D6 0.56639 0.00000 0.00000 -0.00001 -0.00001 0.56638 D7 2.29148 0.00000 0.00000 0.00012 0.00012 2.29159 D8 1.25766 0.00000 0.00000 0.00027 0.00027 1.25794 D9 0.56261 0.00000 0.00000 -0.00001 -0.00001 0.56260 D10 -0.56502 0.00000 0.00000 0.00000 0.00000 -0.56502 D11 -0.12350 0.00000 0.00000 -0.00007 -0.00007 -0.12357 D12 1.56583 0.00000 0.00000 0.00015 0.00015 1.56599 D13 0.55758 0.00000 0.00000 0.00000 0.00000 0.55758 D14 -0.57085 0.00000 0.00000 0.00000 0.00000 -0.57085 D15 0.13747 0.00000 0.00000 0.00018 0.00018 0.13765 D16 -1.55092 0.00000 0.00000 -0.00008 -0.00008 -1.55100 D17 -0.56223 0.00000 0.00000 0.00000 0.00000 -0.56223 D18 0.57355 0.00000 0.00000 0.00000 0.00000 0.57355 D19 2.13127 0.00000 0.00000 -0.00009 -0.00009 2.13118 D20 -2.99831 0.00000 0.00000 -0.00007 -0.00007 -2.99838 D21 -0.55778 0.00000 0.00000 -0.00001 -0.00001 -0.55780 D22 0.57208 0.00000 0.00000 0.00000 0.00000 0.57209 D23 -2.10257 0.00000 0.00000 0.00015 0.00015 -2.10242 D24 3.02912 0.00000 0.00000 0.00008 0.00008 3.02920 D25 0.55989 0.00000 0.00000 0.00001 0.00001 0.55990 D26 -0.56872 0.00000 0.00000 0.00000 0.00000 -0.56872 D27 -2.28851 0.00000 0.00000 -0.00001 -0.00001 -2.28852 D28 -1.24164 0.00000 0.00000 -0.00029 -0.00029 -1.24192 D29 -1.69716 0.00000 0.00000 -0.00044 -0.00044 -1.69759 D30 -2.04201 0.00000 0.00000 -0.00039 -0.00039 -2.04240 D31 -1.76281 0.00000 0.00000 -0.00051 -0.00051 -1.76332 D32 -1.30105 0.00000 0.00000 -0.00041 -0.00041 -1.30146 D33 0.42003 0.00000 0.00000 -0.00015 -0.00015 0.41988 D34 1.76022 0.00000 0.00000 -0.00019 -0.00019 1.76003 D35 1.24636 0.00000 0.00000 -0.00034 -0.00034 1.24602 D36 2.30692 0.00000 0.00000 -0.00008 -0.00008 2.30684 D37 1.69899 0.00000 0.00000 -0.00015 -0.00015 1.69884 D38 0.00886 0.00000 0.00000 -0.00006 -0.00006 0.00880 D39 1.72623 0.00000 0.00000 0.00071 0.00071 1.72694 D40 1.78121 0.00000 0.00000 0.00074 0.00074 1.78195 D41 1.33303 0.00000 0.00000 0.00071 0.00071 1.33374 D42 2.07547 0.00000 0.00000 0.00068 0.00068 2.07616 D43 -0.38892 0.00000 0.00000 0.00033 0.00033 -0.38859 D44 -1.78292 0.00000 0.00000 0.00024 0.00024 -1.78268 D45 -2.33075 0.00000 0.00000 0.00010 0.00010 -2.33064 D46 -1.71344 0.00000 0.00000 0.00023 0.00023 -1.71321 D47 -1.27153 0.00000 0.00000 0.00043 0.00043 -1.27110 D48 -0.01775 0.00000 0.00000 -0.00001 -0.00001 -0.01777 D49 1.38927 0.00000 0.00000 0.00022 0.00022 1.38949 D50 -0.47762 0.00000 0.00000 0.00019 0.00019 -0.47743 D51 0.36162 0.00000 0.00000 -0.00015 -0.00015 0.36148 D52 -1.46877 0.00000 0.00000 -0.00017 -0.00017 -1.46895 D53 -1.43483 0.00000 0.00000 -0.00034 -0.00034 -1.43518 D54 0.44481 0.00000 0.00000 -0.00033 -0.00033 0.44447 D55 1.49311 0.00000 0.00000 0.00001 0.00001 1.49312 D56 -0.33954 0.00000 0.00000 0.00000 0.00000 -0.33954 D57 0.23417 0.00000 0.00000 0.00008 0.00008 0.23425 D58 -0.00637 0.00000 0.00000 -0.00003 -0.00003 -0.00641 D59 0.01674 0.00000 0.00000 0.00003 0.00003 0.01678 D60 -0.25347 0.00000 0.00000 0.00009 0.00009 -0.25338 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000816 0.001800 YES RMS Displacement 0.000223 0.001200 YES Predicted change in Energy=-6.670774D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0754 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0755 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0754 -DE/DX = 0.0 ! ! R4 R(1,5) 2.3613 -DE/DX = 0.0 ! ! R5 R(1,6) 2.3609 -DE/DX = 0.0 ! ! R6 R(2,5) 2.5998 -DE/DX = 0.0 ! ! R7 R(2,6) 2.5824 -DE/DX = 0.0 ! ! R8 R(3,5) 2.5848 -DE/DX = 0.0 ! ! R9 R(3,6) 2.6061 -DE/DX = 0.0 ! ! R10 R(4,5) 2.5985 -DE/DX = 0.0 ! ! R11 R(4,6) 2.5954 -DE/DX = 0.0 ! ! R12 R(5,7) 2.2571 -DE/DX = 0.0 ! ! R13 R(5,16) 2.8592 -DE/DX = 0.0 ! ! R14 R(6,12) 2.2552 -DE/DX = 0.0 ! ! R15 R(6,15) 2.8564 -DE/DX = 0.0 ! ! R16 R(7,8) 0.9853 -DE/DX = 0.0 ! ! R17 R(8,9) 0.9689 -DE/DX = 0.0 ! ! R18 R(8,18) 1.9864 -DE/DX = 0.0 ! ! R19 R(10,11) 0.9689 -DE/DX = 0.0 ! ! R20 R(10,12) 0.9853 -DE/DX = 0.0 ! ! R21 R(10,13) 1.9853 -DE/DX = 0.0 ! ! R22 R(13,14) 0.9788 -DE/DX = 0.0 ! ! R23 R(14,15) 0.9725 -DE/DX = 0.0 ! ! R24 R(16,17) 0.9725 -DE/DX = 0.0 ! ! R25 R(17,18) 0.9788 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.7474 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.1227 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.1298 -DE/DX = 0.0 ! ! A4 A(5,2,6) 131.3535 -DE/DX = 0.0 ! ! A5 A(5,3,6) 130.9321 -DE/DX = 0.0 ! ! A6 A(5,4,6) 130.7856 -DE/DX = 0.0 ! ! A7 A(1,5,7) 112.9053 -DE/DX = 0.0 ! ! A8 A(1,5,16) 126.8659 -DE/DX = 0.0 ! ! A9 A(2,5,3) 42.0563 -DE/DX = 0.0 ! ! A10 A(2,5,4) 42.0213 -DE/DX = 0.0 ! ! A11 A(2,5,7) 97.5278 -DE/DX = 0.0 ! ! A12 A(2,5,16) 138.7526 -DE/DX = 0.0 ! ! A13 A(3,5,4) 42.1515 -DE/DX = 0.0 ! ! A14 A(3,5,7) 137.3068 -DE/DX = 0.0 ! ! A15 A(3,5,16) 132.0164 -DE/DX = 0.0 ! ! A16 A(4,5,7) 101.4969 -DE/DX = 0.0 ! ! A17 A(4,5,16) 102.6229 -DE/DX = 0.0 ! ! A18 A(7,5,16) 64.3507 -DE/DX = 0.0 ! ! A19 A(1,6,12) 113.5071 -DE/DX = 0.0 ! ! A20 A(1,6,15) 126.9156 -DE/DX = 0.0 ! ! A21 A(2,6,3) 42.0211 -DE/DX = 0.0 ! ! A22 A(2,6,4) 42.1952 -DE/DX = 0.0 ! ! A23 A(2,6,12) 137.988 -DE/DX = 0.0 ! ! A24 A(2,6,15) 131.4215 -DE/DX = 0.0 ! ! A25 A(3,6,4) 41.9972 -DE/DX = 0.0 ! ! A26 A(3,6,12) 101.8491 -DE/DX = 0.0 ! ! A27 A(3,6,15) 102.8059 -DE/DX = 0.0 ! ! A28 A(4,6,12) 98.2817 -DE/DX = 0.0 ! ! A29 A(4,6,15) 139.2623 -DE/DX = 0.0 ! ! A30 A(12,6,15) 64.3917 -DE/DX = 0.0 ! ! A31 A(5,7,8) 163.4802 -DE/DX = 0.0 ! ! A32 A(7,8,9) 104.2194 -DE/DX = 0.0 ! ! A33 A(7,8,18) 90.125 -DE/DX = 0.0 ! ! A34 A(9,8,18) 106.398 -DE/DX = 0.0 ! ! A35 A(11,10,12) 104.2794 -DE/DX = 0.0 ! ! A36 A(11,10,13) 107.0922 -DE/DX = 0.0 ! ! A37 A(12,10,13) 90.1527 -DE/DX = 0.0 ! ! A38 A(6,12,10) 163.66 -DE/DX = 0.0 ! ! A39 A(10,13,14) 157.955 -DE/DX = 0.0 ! ! A40 A(13,14,15) 102.4758 -DE/DX = 0.0 ! ! A41 A(6,15,14) 139.1644 -DE/DX = 0.0 ! ! A42 A(5,16,17) 139.1592 -DE/DX = 0.0 ! ! A43 A(16,17,18) 102.4699 -DE/DX = 0.0 ! ! A44 A(8,18,17) 157.8785 -DE/DX = 0.0 ! ! A45 L(5,1,6,12,-1) 180.4045 -DE/DX = 0.0 ! ! A46 L(5,1,6,12,-2) 179.8708 -DE/DX = 0.0 ! ! D1 D(7,5,6,12) 120.9132 -DE/DX = 0.0 ! ! D2 D(7,5,6,15) -164.1819 -DE/DX = 0.0 ! ! D3 D(16,5,6,12) 46.6203 -DE/DX = 0.0 ! ! D4 D(16,5,6,15) 121.5252 -DE/DX = 0.0 ! ! D5 D(6,2,5,3) -32.5095 -DE/DX = 0.0 ! ! D6 D(6,2,5,4) 32.4516 -DE/DX = 0.0 ! ! D7 D(6,2,5,7) 131.292 -DE/DX = 0.0 ! ! D8 D(6,2,5,16) 72.0589 -DE/DX = 0.0 ! ! D9 D(5,2,6,3) 32.2353 -DE/DX = 0.0 ! ! D10 D(5,2,6,4) -32.3733 -DE/DX = 0.0 ! ! D11 D(5,2,6,12) -7.0761 -DE/DX = 0.0 ! ! D12 D(5,2,6,15) 89.7156 -DE/DX = 0.0 ! ! D13 D(6,3,5,2) 31.947 -DE/DX = 0.0 ! ! D14 D(6,3,5,4) -32.7075 -DE/DX = 0.0 ! ! D15 D(6,3,5,7) 7.8763 -DE/DX = 0.0 ! ! D16 D(6,3,5,16) -88.861 -DE/DX = 0.0 ! ! D17 D(5,3,6,2) -32.2132 -DE/DX = 0.0 ! ! D18 D(5,3,6,4) 32.8621 -DE/DX = 0.0 ! ! D19 D(5,3,6,12) 122.113 -DE/DX = 0.0 ! ! D20 D(5,3,6,15) -171.7908 -DE/DX = 0.0 ! ! D21 D(6,4,5,2) -31.9587 -DE/DX = 0.0 ! ! D22 D(6,4,5,3) 32.778 -DE/DX = 0.0 ! ! D23 D(6,4,5,7) -120.4682 -DE/DX = 0.0 ! ! D24 D(6,4,5,16) 173.5557 -DE/DX = 0.0 ! ! D25 D(5,4,6,2) 32.0794 -DE/DX = 0.0 ! ! D26 D(5,4,6,3) -32.5851 -DE/DX = 0.0 ! ! D27 D(5,4,6,12) -131.122 -DE/DX = 0.0 ! ! D28 D(5,4,6,15) -71.1405 -DE/DX = 0.0 ! ! D29 D(1,5,7,8) -97.2399 -DE/DX = 0.0 ! ! D30 D(2,5,7,8) -116.9986 -DE/DX = 0.0 ! ! D31 D(3,5,7,8) -101.0016 -DE/DX = 0.0 ! ! D32 D(4,5,7,8) -74.5447 -DE/DX = 0.0 ! ! D33 D(16,5,7,8) 24.0659 -DE/DX = 0.0 ! ! D34 D(1,5,16,17) 100.8533 -DE/DX = 0.0 ! ! D35 D(2,5,16,17) 71.4111 -DE/DX = 0.0 ! ! D36 D(3,5,16,17) 132.1767 -DE/DX = 0.0 ! ! D37 D(4,5,16,17) 97.3449 -DE/DX = 0.0 ! ! D38 D(7,5,16,17) 0.5079 -DE/DX = 0.0 ! ! D39 D(1,6,12,10) 98.9058 -DE/DX = 0.0 ! ! D40 D(2,6,12,10) 102.0558 -DE/DX = 0.0 ! ! D41 D(3,6,12,10) 76.3772 -DE/DX = 0.0 ! ! D42 D(4,6,12,10) 118.9158 -DE/DX = 0.0 ! ! D43 D(15,6,12,10) -22.2836 -DE/DX = 0.0 ! ! D44 D(1,6,15,14) -102.1537 -DE/DX = 0.0 ! ! D45 D(2,6,15,14) -133.542 -DE/DX = 0.0 ! ! D46 D(3,6,15,14) -98.1728 -DE/DX = 0.0 ! ! D47 D(4,6,15,14) -72.8533 -DE/DX = 0.0 ! ! D48 D(12,6,15,14) -1.0171 -DE/DX = 0.0 ! ! D49 D(5,7,8,9) 79.5993 -DE/DX = 0.0 ! ! D50 D(5,7,8,18) -27.3655 -DE/DX = 0.0 ! ! D51 D(7,8,18,17) 20.7195 -DE/DX = 0.0 ! ! D52 D(9,8,18,17) -84.1545 -DE/DX = 0.0 ! ! D53 D(11,10,12,6) -82.2099 -DE/DX = 0.0 ! ! D54 D(13,10,12,6) 25.4857 -DE/DX = 0.0 ! ! D55 D(11,10,13,14) 85.5489 -DE/DX = 0.0 ! ! D56 D(12,10,13,14) -19.454 -DE/DX = 0.0 ! ! D57 D(10,13,14,15) 13.4167 -DE/DX = 0.0 ! ! D58 D(13,14,15,6) -0.3652 -DE/DX = 0.0 ! ! D59 D(5,16,17,18) 0.9594 -DE/DX = 0.0 ! ! 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WHAT IMMORTAL HAND OR EYE CAN FRAME THY FEARFUL SYMMETRYE?" - WILLIAM BLAKE Job cpu time: 0 days 0 hours 25 minutes 36.8 seconds. File lengths (MBytes): RWF= 60 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Fri Jul 8 08:32:02 2005.