Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9656. 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 16-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=H:\y3com\exercise (2)\E2EXO631G.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity gfprin t integral=grid=ultrafine pop=full ---------------------------------------------------------------------- 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 2.02329 0.70326 -0.70258 C 1.09383 1.35481 0.10091 C 1.09433 -1.35482 0.10109 C 2.02346 -0.70308 -0.70253 H 2.61788 1.24842 -1.42868 H 2.61812 -1.24811 -1.42869 C -0.62825 0.70056 -0.99617 H -0.36832 1.4168 -1.75229 C -0.62827 -0.70029 -0.99649 H -0.36788 -1.41636 -1.75256 H 0.93485 -2.42863 0.00813 H 0.93439 2.42866 0.00808 C 0.70328 -0.77049 1.43449 H -0.288 -1.16048 1.74146 H 1.42213 -1.14209 2.19447 C 0.70306 0.77048 1.43443 H -0.28831 1.16025 1.74139 H 1.42183 1.14235 2.19435 O -1.69739 1.16494 -0.19851 O -1.69726 -1.1651 -0.19905 C -2.36114 -0.00023 0.35929 H -2.21778 -0.00052 1.44745 H -3.40321 -0.00022 0.01271 Add virtual bond connecting atoms C7 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C9 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms H22 and H14 Dist= 4.29D+00. Add virtual bond connecting atoms H22 and H17 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3907 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4063 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0853 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.1441 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5074 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3906 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.1449 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5074 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0854 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0734 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.4009 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.4124 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0734 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.4123 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1086 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1101 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.541 calculate D2E/DX2 analytically ! ! R20 R(14,22) 2.2707 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.1086 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.1101 calculate D2E/DX2 analytically ! ! R23 R(17,22) 2.2708 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4524 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4524 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0976 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0982 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.9415 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.1546 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.149 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 95.6361 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.6845 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.182 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 98.0251 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 97.2478 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 114.8011 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 95.6164 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 120.6893 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.1867 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 98.0215 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 97.2394 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 114.8048 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 117.9436 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.1467 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.1547 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 87.8417 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.7742 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 102.6312 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 131.8411 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 111.206 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 109.202 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.7601 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 87.8242 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 102.6217 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 131.8565 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 109.2076 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 111.2082 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.9096 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.9277 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.8078 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.7649 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.5899 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.5635 calculate D2E/DX2 analytically ! ! A37 A(13,14,22) 122.9819 calculate D2E/DX2 analytically ! ! A38 A(2,16,13) 112.8064 calculate D2E/DX2 analytically ! ! A39 A(2,16,17) 109.9053 calculate D2E/DX2 analytically ! ! A40 A(2,16,18) 107.9308 calculate D2E/DX2 analytically ! ! A41 A(13,16,17) 110.5917 calculate D2E/DX2 analytically ! ! A42 A(13,16,18) 109.5643 calculate D2E/DX2 analytically ! ! A43 A(17,16,18) 105.765 calculate D2E/DX2 analytically ! ! A44 A(16,17,22) 122.9753 calculate D2E/DX2 analytically ! ! A45 A(7,19,21) 107.402 calculate D2E/DX2 analytically ! ! A46 A(9,20,21) 107.402 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 106.6721 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 108.7413 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 108.2066 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 108.7368 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 108.2056 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 115.9019 calculate D2E/DX2 analytically ! ! A53 A(14,22,17) 61.4616 calculate D2E/DX2 analytically ! ! A54 A(14,22,21) 103.8578 calculate D2E/DX2 analytically ! ! A55 A(17,22,21) 103.8379 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -66.4664 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -169.2743 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 35.3075 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 103.5928 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 0.7848 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -154.6333 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0076 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 170.1559 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -170.1707 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0072 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -75.2903 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 58.2544 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) 173.4552 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 46.8351 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) -179.6202 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) -64.4194 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 163.2559 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -63.1994 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) 52.0014 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -33.6336 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -157.5539 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 87.5561 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 67.2311 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -56.6891 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -171.5791 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 169.5761 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 45.6558 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -69.2342 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 66.4592 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -103.6002 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 169.2515 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -0.8079 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -35.2938 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 154.6467 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -58.2739 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 75.2767 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) -173.471 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) 179.601 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -46.8484 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) 64.4039 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 63.1789 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -163.2705 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) -52.0181 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 157.5442 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -87.5654 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 33.6221 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 56.7067 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 171.5971 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -67.2154 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -45.6308 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 69.2596 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -169.5529 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0109 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -103.4878 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) 110.7773 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 103.5407 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.042 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) -145.6929 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) -110.7709 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) 145.7304 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) -0.0045 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) -112.0755 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) 155.3137 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) 2.0864 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) 112.0643 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) -2.0793 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) -155.3474 calculate D2E/DX2 analytically ! ! D68 D(3,13,14,22) -98.6467 calculate D2E/DX2 analytically ! ! D69 D(15,13,14,22) 145.0944 calculate D2E/DX2 analytically ! ! D70 D(16,13,14,22) 26.5566 calculate D2E/DX2 analytically ! ! D71 D(3,13,16,2) 0.0056 calculate D2E/DX2 analytically ! ! D72 D(3,13,16,17) 123.5466 calculate D2E/DX2 analytically ! ! D73 D(3,13,16,18) -120.2513 calculate D2E/DX2 analytically ! ! D74 D(14,13,16,2) -123.5406 calculate D2E/DX2 analytically ! ! D75 D(14,13,16,17) 0.0004 calculate D2E/DX2 analytically ! ! D76 D(14,13,16,18) 116.2026 calculate D2E/DX2 analytically ! ! D77 D(15,13,16,2) 120.259 calculate D2E/DX2 analytically ! ! D78 D(15,13,16,17) -116.2 calculate D2E/DX2 analytically ! ! D79 D(15,13,16,18) 0.0021 calculate D2E/DX2 analytically ! ! D80 D(13,14,22,17) -29.1357 calculate D2E/DX2 analytically ! ! D81 D(13,14,22,21) 69.2745 calculate D2E/DX2 analytically ! ! D82 D(2,16,17,22) 98.6464 calculate D2E/DX2 analytically ! ! D83 D(13,16,17,22) -26.5534 calculate D2E/DX2 analytically ! ! D84 D(18,16,17,22) -145.0931 calculate D2E/DX2 analytically ! ! D85 D(16,17,22,14) 29.1335 calculate D2E/DX2 analytically ! ! D86 D(16,17,22,21) -69.3099 calculate D2E/DX2 analytically ! ! D87 D(7,19,21,20) -3.2965 calculate D2E/DX2 analytically ! ! D88 D(7,19,21,22) 113.8136 calculate D2E/DX2 analytically ! ! D89 D(7,19,21,23) -119.5171 calculate D2E/DX2 analytically ! ! D90 D(9,20,21,19) 3.2938 calculate D2E/DX2 analytically ! ! D91 D(9,20,21,22) -113.8193 calculate D2E/DX2 analytically ! ! D92 D(9,20,21,23) 119.5151 calculate D2E/DX2 analytically ! ! D93 D(19,21,22,14) -89.6383 calculate D2E/DX2 analytically ! ! D94 D(19,21,22,17) -26.1264 calculate D2E/DX2 analytically ! ! D95 D(20,21,22,14) 26.1467 calculate D2E/DX2 analytically ! ! D96 D(20,21,22,17) 89.6586 calculate D2E/DX2 analytically ! ! D97 D(23,21,22,14) 148.2517 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,17) -148.2364 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 2.023286 0.703260 -0.702579 2 6 0 1.093826 1.354806 0.100914 3 6 0 1.094325 -1.354818 0.101087 4 6 0 2.023461 -0.703077 -0.702529 5 1 0 2.617877 1.248421 -1.428683 6 1 0 2.618116 -1.248110 -1.428692 7 6 0 -0.628252 0.700564 -0.996166 8 1 0 -0.368321 1.416795 -1.752294 9 6 0 -0.628273 -0.700286 -0.996492 10 1 0 -0.367880 -1.416363 -1.752556 11 1 0 0.934850 -2.428634 0.008132 12 1 0 0.934390 2.428660 0.008076 13 6 0 0.703280 -0.770488 1.434487 14 1 0 -0.288004 -1.160482 1.741464 15 1 0 1.422131 -1.142091 2.194466 16 6 0 0.703064 0.770483 1.434433 17 1 0 -0.288313 1.160253 1.741386 18 1 0 1.421829 1.142352 2.194350 19 8 0 -1.697385 1.164939 -0.198514 20 8 0 -1.697256 -1.165104 -0.199048 21 6 0 -2.361143 -0.000234 0.359292 22 1 0 -2.217784 -0.000524 1.447453 23 1 0 -3.403205 -0.000221 0.012711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390687 0.000000 3 C 2.396775 2.709624 0.000000 4 C 1.406337 2.396795 1.390632 0.000000 5 H 1.085341 2.161878 3.382050 2.165404 0.000000 6 H 2.165389 3.382059 2.161839 1.085352 2.496531 7 C 2.667743 2.144101 2.897556 3.014633 3.320327 8 H 2.707548 2.361376 3.640906 3.363998 3.008397 9 C 3.014480 2.897124 2.144863 2.667980 3.810740 10 H 3.363470 3.640235 2.361742 2.707369 4.015061 11 H 3.390953 3.787915 1.089566 2.160477 4.291591 12 H 2.160493 1.089588 3.787999 3.390990 2.508260 13 C 2.912284 2.539255 1.507419 2.512819 3.992420 14 H 3.845639 3.305682 2.153935 3.394877 4.929177 15 H 3.487059 3.274941 2.129541 2.991139 4.502395 16 C 2.512832 1.507449 2.539252 2.912290 3.477408 17 H 3.394893 2.153905 3.305730 3.845649 4.301517 18 H 2.991112 2.129600 3.274884 3.487044 3.816825 19 O 3.782938 2.813639 3.772609 4.193830 4.487958 20 O 4.193657 3.772275 2.814071 3.782948 5.094848 21 C 4.565708 3.720175 3.720461 4.565764 5.435682 22 H 4.806727 3.823199 3.823203 4.806679 5.763301 23 H 5.518454 4.697570 4.697927 5.518540 6.315865 6 7 8 9 10 6 H 0.000000 7 C 3.810947 0.000000 8 H 4.015625 1.073443 0.000000 9 C 3.320535 1.400850 2.262928 0.000000 10 H 3.008217 2.263029 2.833158 1.073407 0.000000 11 H 2.508283 3.639201 4.425458 2.537678 2.412845 12 H 4.291605 2.537059 2.412432 3.638870 4.424922 13 C 3.477429 3.137682 4.010998 2.772656 3.423709 14 H 4.301523 3.327744 4.342252 2.797135 3.504288 15 H 3.816922 4.216584 5.032945 3.818581 4.342620 16 C 3.992446 2.772202 3.423567 3.137677 4.010750 17 H 4.929192 2.796616 3.504000 3.327635 4.341994 18 H 4.502427 3.818036 4.342344 4.216599 5.032708 19 O 5.095065 1.412423 2.060115 2.293215 3.293289 20 O 4.487912 2.293226 3.293151 1.412338 2.060039 21 C 5.435725 2.308960 3.230806 2.308909 3.230854 22 H 5.763212 2.998235 3.958243 2.998179 3.958131 23 H 6.315946 3.034682 3.785987 3.034605 3.786136 11 12 13 14 15 11 H 0.000000 12 H 4.857294 0.000000 13 C 2.199446 3.510357 0.000000 14 H 2.471441 4.169031 1.108591 0.000000 15 H 2.583155 4.215265 1.110137 1.769212 0.000000 16 C 3.510329 2.199445 1.540971 2.192056 2.180057 17 H 4.168982 2.471482 2.192078 2.320735 2.903737 18 H 4.215286 2.583017 2.180060 2.903735 2.284443 19 O 4.459275 2.926758 3.489379 3.340277 4.558522 20 O 2.927014 4.459103 2.930313 2.398249 3.931922 21 C 4.109016 4.108943 3.337667 2.748541 4.357162 22 H 4.231603 4.231896 3.020865 2.270682 3.887182 23 H 4.971512 4.971339 4.413386 3.746901 5.417360 16 17 18 19 20 16 C 0.000000 17 H 1.108589 0.000000 18 H 1.110128 1.769204 0.000000 19 O 2.929892 2.397648 3.931387 0.000000 20 O 3.489455 3.340313 4.558662 2.330043 0.000000 21 C 3.337559 2.748370 4.357042 1.452360 1.452381 22 H 3.020923 2.270828 3.887262 2.082865 2.082825 23 H 4.413244 3.746674 5.417193 2.076544 2.076549 21 22 23 21 C 0.000000 22 H 1.097564 0.000000 23 H 1.098186 1.861104 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 2.023286 0.703260 -0.702579 2 6 0 1.093826 1.354806 0.100914 3 6 0 1.094325 -1.354818 0.101087 4 6 0 2.023461 -0.703077 -0.702529 5 1 0 2.617877 1.248421 -1.428683 6 1 0 2.618116 -1.248110 -1.428692 7 6 0 -0.628252 0.700564 -0.996166 8 1 0 -0.368321 1.416795 -1.752294 9 6 0 -0.628273 -0.700286 -0.996492 10 1 0 -0.367880 -1.416363 -1.752556 11 1 0 0.934850 -2.428634 0.008132 12 1 0 0.934390 2.428660 0.008076 13 6 0 0.703280 -0.770488 1.434487 14 1 0 -0.288004 -1.160482 1.741464 15 1 0 1.422131 -1.142091 2.194466 16 6 0 0.703064 0.770483 1.434433 17 1 0 -0.288313 1.160253 1.741386 18 1 0 1.421829 1.142352 2.194350 19 8 0 -1.697385 1.164939 -0.198514 20 8 0 -1.697256 -1.165104 -0.199048 21 6 0 -2.361143 -0.000234 0.359292 22 1 0 -2.217784 -0.000524 1.447453 23 1 0 -3.403205 -0.000221 0.012711 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999642 1.0978455 1.0232429 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.823456501246 1.328968550504 -1.327681873671 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 3.823456501246 1.328968550504 -1.327681873671 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 3.823456501246 1.328968550504 -1.327681873671 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.823456501246 1.328968550504 -1.327681873671 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.067031759871 2.560212210539 0.190699846019 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 2.067031759871 2.560212210539 0.190699846019 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 2.067031759871 2.560212210539 0.190699846019 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.067031759871 2.560212210539 0.190699846019 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.067974275345 -2.560235072639 0.191026768640 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.067974275345 -2.560235072639 0.191026768640 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.067974275345 -2.560235072639 0.191026768640 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.067974275345 -2.560235072639 0.191026768640 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.823786965679 -1.328623230070 -1.327587387365 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 3.823786965679 -1.328623230070 -1.327587387365 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 3.823786965679 -1.328623230070 -1.327587387365 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.823786965679 -1.328623230070 -1.327587387365 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 4.947070744445 2.359173438361 -2.699819577664 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 4.947070744445 2.359173438361 -2.699819577664 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 4.947521967132 -2.358586433938 -2.699836585199 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 4.947521967132 -2.358586433938 -2.699836585199 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -1.187224150149 1.323874296901 -1.882480899847 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 C7 Shell 22 SP 3 bf 66 - 69 -1.187224150149 1.323874296901 -1.882480899847 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 C7 Shell 23 SP 1 bf 70 - 73 -1.187224150149 1.323874296901 -1.882480899847 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -1.187224150149 1.323874296901 -1.882480899847 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -0.696025625674 2.677354690862 -3.311355741253 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -0.696025625674 2.677354690862 -3.311355741253 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 -1.187264071110 -1.323348556348 -1.883096950566 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 C9 Shell 28 SP 3 bf 83 - 86 -1.187264071110 -1.323348556348 -1.883096950566 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 C9 Shell 29 SP 1 bf 87 - 90 -1.187264071110 -1.323348556348 -1.883096950566 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 -1.187264071110 -1.323348556348 -1.883096950566 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.695192735191 -2.676538020407 -3.311850849500 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 -0.695192735191 -2.676538020407 -3.311850849500 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.766610018851 -4.589453202802 0.015367275958 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 1.766610018851 -4.589453202802 0.015367275958 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.765741565606 4.589502204184 0.015261451295 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 1.765741565606 4.589502204184 0.015261451295 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 1.329006418449 -1.456011335332 2.710787594230 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 1.329006418449 -1.456011335332 2.710787594230 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 1.329006418449 -1.456011335332 2.710787594230 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 1.329006418449 -1.456011335332 2.710787594230 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -0.544248927362 -2.192993021295 3.290890053325 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -0.544248927362 -2.192993021295 3.290890053325 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 2.687437876008 -2.158239356961 4.146939770974 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 2.687437876008 -2.158239356961 4.146939770974 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.328598497995 1.456001833423 2.710685549019 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 1.328598497995 1.456001833423 2.710685549019 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 1.328598497995 1.456001833423 2.710685549019 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.328598497995 1.456001833423 2.710685549019 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -0.544832460584 2.192560555759 3.290742654687 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -0.544832460584 2.192560555759 3.290742654687 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 2.686867564736 2.158732279278 4.146720562743 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 2.686867564736 2.158732279278 4.146720562743 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.207592641310 2.201416050520 -0.375137070498 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 O19 Shell 54 SP 3 bf 142 - 145 -3.207592641310 2.201416050520 -0.375137070498 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 O19 Shell 55 SP 1 bf 146 - 149 -3.207592641310 2.201416050520 -0.375137070498 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.207592641310 2.201416050520 -0.375137070498 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.207349260365 -2.201727097349 -0.376146184253 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 -3.207349260365 -2.201727097349 -0.376146184253 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 -3.207349260365 -2.201727097349 -0.376146184253 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.207349260365 -2.201727097349 -0.376146184253 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.461913676710 -0.000441704752 0.678963504782 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 C21 Shell 62 SP 3 bf 172 - 175 -4.461913676710 -0.000441704752 0.678963504782 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 C21 Shell 63 SP 1 bf 176 - 179 -4.461913676710 -0.000441704752 0.678963504782 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.461913676710 -0.000441704752 0.678963504782 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -4.191004428075 -0.000989749555 2.735289783269 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 -4.191004428075 -0.000989749555 2.735289783269 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -6.431125470195 -0.000416962227 0.024020331921 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 -6.431125470195 -0.000416962227 0.024020331921 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 660.4949213673 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.06D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.481855511 A.U. after 15 cycles NFock= 15 Conv=0.39D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.21D-01 1.25D-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= 2.04D-02 3.98D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D-04 1.65D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.94D-07 6.79D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.67D-10 2.39D-06. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.21D-13 5.88D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.77D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 9.99D-16 Solved reduced A of dimension 390 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 -- -19.17043 -19.17042 -10.29325 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18820 -10.18817 -10.18051 -10.18032 -10.16679 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99938 -0.83508 -0.76056 Alpha occ. eigenvalues -- -0.73414 -0.73231 -0.64131 -0.61238 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52754 -0.51146 -0.49356 -0.47095 Alpha occ. eigenvalues -- -0.44315 -0.44292 -0.43499 -0.40648 -0.39957 Alpha occ. eigenvalues -- -0.38839 -0.38588 -0.37217 -0.35580 -0.34715 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31366 -0.27943 -0.20260 Alpha occ. eigenvalues -- -0.18387 Alpha virt. eigenvalues -- 0.00073 0.01776 0.08053 0.10705 0.11391 Alpha virt. eigenvalues -- 0.12098 0.12596 0.13278 0.14451 0.14638 Alpha virt. eigenvalues -- 0.16448 0.16840 0.17584 0.19159 0.19229 Alpha virt. eigenvalues -- 0.20307 0.22880 0.23536 0.24294 0.25297 Alpha virt. eigenvalues -- 0.30958 0.31385 0.32790 0.35849 0.43746 Alpha virt. eigenvalues -- 0.47154 0.47590 0.49326 0.51332 0.52267 Alpha virt. eigenvalues -- 0.54236 0.54442 0.55283 0.56183 0.57466 Alpha virt. eigenvalues -- 0.60550 0.61899 0.63677 0.64622 0.67782 Alpha virt. eigenvalues -- 0.68827 0.70861 0.72265 0.74506 0.77137 Alpha virt. eigenvalues -- 0.77857 0.80105 0.80765 0.81616 0.83404 Alpha virt. eigenvalues -- 0.85086 0.85169 0.85699 0.88176 0.88272 Alpha virt. eigenvalues -- 0.88865 0.89389 0.89602 0.91403 0.92471 Alpha virt. eigenvalues -- 0.94192 0.95261 1.00791 1.01480 1.02673 Alpha virt. eigenvalues -- 1.03803 1.09771 1.09867 1.12961 1.18738 Alpha virt. eigenvalues -- 1.18869 1.22329 1.23682 1.28178 1.29237 Alpha virt. eigenvalues -- 1.37840 1.37968 1.42825 1.44451 1.45095 Alpha virt. eigenvalues -- 1.48259 1.50280 1.51875 1.53106 1.62213 Alpha virt. eigenvalues -- 1.64713 1.66555 1.71393 1.73664 1.77193 Alpha virt. eigenvalues -- 1.77559 1.79563 1.85594 1.86274 1.89940 Alpha virt. eigenvalues -- 1.91560 1.93144 1.96922 1.98780 1.99393 Alpha virt. eigenvalues -- 2.00542 2.02754 2.03240 2.05746 2.10419 Alpha virt. eigenvalues -- 2.12866 2.15875 2.16378 2.21807 2.24016 Alpha virt. eigenvalues -- 2.25827 2.27021 2.30433 2.31429 2.32077 Alpha virt. eigenvalues -- 2.38539 2.40981 2.41150 2.44511 2.45770 Alpha virt. eigenvalues -- 2.48410 2.52541 2.54765 2.59562 2.62920 Alpha virt. eigenvalues -- 2.67331 2.69129 2.69857 2.70414 2.73701 Alpha virt. eigenvalues -- 2.75653 2.83402 2.84922 2.85996 2.94539 Alpha virt. eigenvalues -- 3.11852 3.14236 4.01455 4.14537 4.14962 Alpha virt. eigenvalues -- 4.25174 4.27633 4.37384 4.41239 4.46803 Alpha virt. eigenvalues -- 4.51208 4.67787 4.94105 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17043 -19.17042 -10.29325 -10.24124 -10.24071 1 1 C 1S -0.00001 0.00002 -0.00002 -0.00010 0.00004 2 2S -0.00004 0.00012 -0.00008 -0.00018 0.00011 3 2PX 0.00001 0.00001 0.00001 0.00007 -0.00004 4 2PY -0.00001 -0.00001 0.00005 0.00002 0.00001 5 2PZ -0.00001 -0.00003 0.00001 0.00001 0.00003 6 3S 0.00060 -0.00130 0.00029 0.00046 0.00133 7 3PX -0.00029 0.00052 -0.00030 -0.00004 -0.00070 8 3PY -0.00024 0.00002 -0.00026 0.00012 -0.00044 9 3PZ 0.00022 -0.00030 0.00022 -0.00007 0.00075 10 4XX 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 11 4YY 0.00000 0.00002 -0.00003 -0.00007 0.00007 12 4ZZ -0.00001 0.00003 -0.00003 -0.00011 0.00005 13 4XY 0.00000 0.00001 0.00001 -0.00002 0.00001 14 4XZ -0.00001 0.00003 -0.00002 0.00002 -0.00001 15 4YZ 0.00001 -0.00001 0.00000 0.00006 -0.00007 16 2 C 1S 0.00001 -0.00002 0.00006 -0.00006 0.00021 17 2S 0.00005 -0.00014 0.00018 -0.00047 0.00108 18 2PX -0.00001 -0.00005 -0.00003 0.00004 0.00002 19 2PY 0.00001 0.00000 -0.00006 0.00007 -0.00013 20 2PZ 0.00000 0.00002 0.00002 -0.00005 0.00017 21 3S -0.00065 0.00125 -0.00118 0.00189 -0.00514 22 3PX 0.00007 0.00025 0.00025 -0.00103 0.00110 23 3PY 0.00031 -0.00057 0.00082 -0.00045 0.00183 24 3PZ -0.00013 -0.00033 -0.00040 -0.00009 0.00005 25 4XX -0.00001 0.00004 0.00005 -0.00003 0.00008 26 4YY 0.00000 0.00000 0.00004 -0.00019 0.00029 27 4ZZ 0.00001 0.00001 0.00006 -0.00012 0.00021 28 4XY 0.00000 -0.00002 -0.00003 0.00008 -0.00014 29 4XZ 0.00002 -0.00001 0.00004 0.00010 -0.00015 30 4YZ 0.00001 0.00002 0.00002 0.00003 -0.00007 31 3 C 1S -0.00002 0.00000 0.00006 -0.00006 -0.00021 32 2S -0.00015 0.00002 0.00018 -0.00046 -0.00109 33 2PX -0.00005 -0.00002 -0.00003 0.00004 -0.00002 34 2PY 0.00000 -0.00001 0.00006 -0.00007 -0.00013 35 2PZ 0.00002 0.00001 0.00002 -0.00005 -0.00017 36 3S 0.00136 -0.00036 -0.00118 0.00186 0.00515 37 3PX 0.00023 0.00012 0.00025 -0.00102 -0.00111 38 3PY 0.00062 -0.00018 -0.00082 0.00044 0.00184 39 3PZ -0.00029 -0.00020 -0.00040 -0.00009 -0.00005 40 4XX 0.00004 0.00000 0.00005 -0.00003 -0.00008 41 4YY 0.00000 0.00000 0.00004 -0.00019 -0.00029 42 4ZZ 0.00001 0.00001 0.00006 -0.00012 -0.00021 43 4XY 0.00002 0.00001 0.00003 -0.00008 -0.00014 44 4XZ -0.00002 0.00001 0.00004 0.00010 0.00015 45 4YZ -0.00001 -0.00001 -0.00002 -0.00003 -0.00007 46 4 C 1S 0.00002 0.00000 -0.00002 -0.00010 -0.00004 47 2S 0.00013 -0.00001 -0.00008 -0.00017 -0.00011 48 2PX 0.00001 0.00001 0.00001 0.00007 0.00004 49 2PY 0.00001 0.00002 -0.00005 -0.00002 0.00001 50 2PZ -0.00003 -0.00001 0.00001 0.00001 -0.00003 51 3S -0.00140 0.00030 0.00029 0.00047 -0.00133 52 3PX 0.00057 -0.00017 -0.00030 -0.00004 0.00070 53 3PY -0.00007 0.00023 0.00026 -0.00012 -0.00044 54 3PZ -0.00035 0.00015 0.00022 -0.00007 -0.00075 55 4XX 0.00000 -0.00001 -0.00001 -0.00003 0.00001 56 4YY 0.00002 0.00000 -0.00003 -0.00007 -0.00007 57 4ZZ 0.00004 0.00000 -0.00003 -0.00011 -0.00005 58 4XY -0.00001 -0.00001 -0.00001 0.00002 0.00001 59 4XZ 0.00003 0.00000 -0.00002 0.00002 0.00001 60 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00007 61 5 H 1S 0.00002 0.00002 0.00003 0.00002 0.00003 62 2S 0.00010 -0.00008 0.00014 -0.00020 0.00037 63 6 H 1S 0.00002 0.00002 0.00003 0.00002 -0.00003 64 2S -0.00010 0.00008 0.00014 -0.00020 -0.00037 65 7 C 1S 0.00000 0.00001 -0.00014 0.70422 -0.70031 66 2S 0.00005 0.00026 -0.00042 0.03481 -0.03582 67 2PX 0.00007 -0.00025 -0.00001 -0.00033 0.00027 68 2PY 0.00000 0.00015 0.00013 0.00018 0.00017 69 2PZ -0.00004 0.00019 0.00001 0.00059 -0.00072 70 3S 0.00039 -0.00212 0.00097 -0.00802 0.02199 71 3PX -0.00048 0.00093 -0.00065 -0.00011 -0.00052 72 3PY 0.00007 -0.00071 -0.00051 -0.00064 -0.00572 73 3PZ 0.00045 -0.00079 0.00075 -0.00114 0.00434 74 4XX -0.00005 0.00014 0.00006 -0.00638 0.00605 75 4YY -0.00011 0.00009 -0.00004 -0.00640 0.00570 76 4ZZ -0.00003 0.00006 -0.00005 -0.00633 0.00594 77 4XY -0.00001 -0.00009 0.00004 -0.00008 -0.00006 78 4XZ 0.00003 -0.00009 -0.00016 -0.00016 0.00012 79 4YZ 0.00002 0.00008 0.00000 -0.00011 0.00002 80 8 H 1S 0.00004 0.00012 0.00006 -0.00022 0.00016 81 2S 0.00008 0.00008 0.00033 0.00146 -0.00017 82 9 C 1S 0.00001 0.00000 -0.00014 0.69993 0.70460 83 2S 0.00025 0.00010 -0.00042 0.03459 0.03603 84 2PX -0.00026 0.00001 -0.00001 -0.00033 -0.00027 85 2PY -0.00015 -0.00003 -0.00013 -0.00018 0.00017 86 2PZ 0.00019 0.00000 0.00001 0.00059 0.00072 87 3S -0.00216 -0.00008 0.00098 -0.00788 -0.02203 88 3PX 0.00102 -0.00027 -0.00065 -0.00011 0.00052 89 3PY 0.00071 0.00009 0.00051 0.00068 -0.00572 90 3PZ -0.00087 0.00027 0.00076 -0.00111 -0.00434 91 4XX 0.00014 -0.00001 0.00006 -0.00634 -0.00609 92 4YY 0.00011 -0.00009 -0.00004 -0.00636 -0.00573 93 4ZZ 0.00007 -0.00002 -0.00005 -0.00629 -0.00598 94 4XY 0.00009 0.00003 -0.00004 0.00008 -0.00006 95 4XZ -0.00009 0.00001 -0.00016 -0.00016 -0.00012 96 4YZ -0.00007 -0.00004 0.00000 0.00011 0.00002 97 10 H 1S 0.00011 0.00006 0.00006 -0.00022 -0.00016 98 2S 0.00006 0.00010 0.00033 0.00145 0.00018 99 11 H 1S 0.00002 0.00000 -0.00001 -0.00009 -0.00010 100 2S 0.00013 -0.00003 -0.00027 -0.00006 0.00002 101 12 H 1S 0.00000 0.00002 -0.00001 -0.00009 0.00010 102 2S -0.00006 0.00012 -0.00027 -0.00006 -0.00003 103 13 C 1S 0.00001 -0.00002 -0.00004 -0.00011 -0.00015 104 2S 0.00003 -0.00008 -0.00010 -0.00016 -0.00035 105 2PX -0.00004 0.00002 0.00009 0.00013 0.00014 106 2PY 0.00000 -0.00001 -0.00007 -0.00005 0.00002 107 2PZ -0.00006 0.00000 0.00002 0.00021 0.00029 108 3S -0.00029 0.00069 0.00078 -0.00016 0.00023 109 3PX -0.00003 -0.00012 -0.00010 -0.00061 -0.00159 110 3PY -0.00036 0.00013 0.00001 0.00020 0.00098 111 3PZ 0.00053 -0.00027 -0.00057 -0.00026 -0.00039 112 4XX 0.00004 -0.00002 -0.00006 -0.00007 -0.00012 113 4YY 0.00002 -0.00001 -0.00005 -0.00011 -0.00012 114 4ZZ 0.00000 -0.00002 -0.00001 -0.00011 -0.00017 115 4XY 0.00000 -0.00001 0.00003 0.00001 -0.00006 116 4XZ 0.00003 -0.00001 -0.00003 0.00001 0.00000 117 4YZ 0.00001 -0.00001 0.00002 0.00004 -0.00004 118 14 H 1S 0.00011 -0.00004 -0.00008 -0.00003 -0.00016 119 2S -0.00047 -0.00007 0.00006 -0.00040 -0.00043 120 15 H 1S -0.00004 0.00000 0.00002 0.00005 0.00012 121 2S -0.00018 0.00008 0.00017 0.00052 0.00087 122 16 C 1S -0.00002 0.00001 -0.00004 -0.00011 0.00015 123 2S -0.00009 0.00001 -0.00010 -0.00016 0.00035 124 2PX 0.00003 -0.00004 0.00009 0.00013 -0.00014 125 2PY 0.00001 0.00000 0.00007 0.00005 0.00002 126 2PZ 0.00001 -0.00006 0.00002 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-0.00162 0.01296 0.00167 0.00071 -0.00466 147 3PX -0.00014 0.00038 -0.00058 0.00050 -0.00092 148 3PY -0.00005 -0.00037 0.00011 0.00052 0.00056 149 3PZ 0.00003 -0.00014 0.00044 -0.00018 0.00017 150 4XX 0.00094 -0.00816 -0.00017 -0.00020 0.00037 151 4YY 0.00089 -0.00825 -0.00050 -0.00007 0.00044 152 4ZZ 0.00094 -0.00816 -0.00007 -0.00015 0.00042 153 4XY 0.00001 -0.00001 -0.00018 0.00006 -0.00013 154 4XZ 0.00002 0.00005 0.00018 0.00029 -0.00034 155 4YZ 0.00000 0.00001 0.00016 -0.00007 0.00012 156 20 O 1S 0.98658 0.11014 -0.00008 -0.00005 -0.00016 157 2S 0.02555 0.00292 -0.00007 -0.00002 -0.00050 158 2PX 0.00020 0.00002 0.00008 -0.00008 -0.00004 159 2PY 0.00086 0.00008 0.00000 0.00003 -0.00003 160 2PZ -0.00014 0.00000 -0.00006 0.00006 0.00002 161 3S 0.01300 0.00127 0.00167 0.00068 0.00466 162 3PX 0.00040 -0.00006 -0.00058 0.00050 0.00093 163 3PY 0.00035 0.00013 -0.00011 -0.00053 0.00056 164 3PZ -0.00014 0.00000 0.00044 -0.00018 -0.00017 165 4XX -0.00816 -0.00088 -0.00017 -0.00020 -0.00038 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177 3PX 0.23618 178 3PY 0.10667 179 3PZ 0.25026 180 4XX 0.01194 181 4YY 0.00118 182 4ZZ 0.01379 183 4XY 0.01803 184 4XZ 0.00776 185 4YZ 0.01628 186 22 H 1S 0.53905 187 2S 0.31148 188 23 H 1S 0.53862 189 2S 0.30639 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926856 0.511310 -0.044512 0.551160 0.368708 -0.050678 2 C 0.511310 5.029769 -0.023855 -0.044475 -0.053713 0.006254 3 C -0.044512 -0.023855 5.029669 0.511421 0.006254 -0.053713 4 C 0.551160 -0.044475 0.511421 4.926604 -0.050668 0.368702 5 H 0.368708 -0.053713 0.006254 -0.050668 0.622235 -0.007451 6 H -0.050678 0.006254 -0.053713 0.368702 -0.007451 0.622244 7 C -0.034499 0.159184 -0.011944 -0.032990 0.001183 -0.000001 8 H -0.006348 -0.031350 0.001796 0.002518 0.000553 0.000003 9 C -0.033021 -0.011958 0.159091 -0.034411 -0.000002 0.001183 10 H 0.002522 0.001796 -0.031299 -0.006343 0.000003 0.000553 11 H 0.007152 0.000206 0.363145 -0.041432 -0.000136 -0.007465 12 H -0.041427 0.363139 0.000207 0.007152 -0.007465 -0.000136 13 C -0.030722 -0.035368 0.375310 -0.021567 -0.000187 0.005456 14 H 0.000943 0.001752 -0.033996 0.003918 0.000016 -0.000192 15 H 0.002114 0.002050 -0.038354 -0.006116 0.000006 -0.000043 16 C -0.021553 0.375281 -0.035369 -0.030722 0.005456 -0.000188 17 H 0.003919 -0.034008 0.001754 0.000942 -0.000192 0.000016 18 H -0.006114 -0.038338 0.002047 0.002114 -0.000043 0.000006 19 O 0.001074 -0.021084 -0.000631 0.000993 -0.000032 0.000002 20 O 0.000994 -0.000631 -0.021079 0.001070 0.000002 -0.000032 21 C -0.000148 0.000314 0.000314 -0.000148 0.000000 0.000000 22 H -0.000070 0.000910 0.000909 -0.000070 0.000000 0.000000 23 H 0.000013 -0.000132 -0.000132 0.000013 0.000000 0.000000 7 8 9 10 11 12 1 C -0.034499 -0.006348 -0.033021 0.002522 0.007152 -0.041427 2 C 0.159184 -0.031350 -0.011958 0.001796 0.000206 0.363139 3 C -0.011944 0.001796 0.159091 -0.031299 0.363145 0.000207 4 C -0.032990 0.002518 -0.034411 -0.006343 -0.041432 0.007152 5 H 0.001183 0.000553 -0.000002 0.000003 -0.000136 -0.007465 6 H -0.000001 0.000003 0.001183 0.000553 -0.007465 -0.000136 7 C 4.956536 0.382449 0.452977 -0.039912 0.001868 -0.014292 8 H 0.382449 0.551290 -0.039908 -0.001043 -0.000049 -0.001374 9 C 0.452977 -0.039908 4.956416 0.382444 -0.014272 0.001872 10 H -0.039912 -0.001043 0.382444 0.551225 -0.001368 -0.000049 11 H 0.001868 -0.000049 -0.014272 -0.001368 0.610275 -0.000004 12 H -0.014292 -0.001374 0.001872 -0.000049 -0.000004 0.610288 13 C -0.018623 0.000291 -0.009633 0.001366 -0.050003 0.005444 14 H 0.001400 -0.000069 -0.012443 0.000685 -0.000705 -0.000175 15 H 0.000377 0.000006 0.002672 -0.000098 -0.000808 -0.000125 16 C -0.009673 0.001370 -0.018643 0.000292 0.005445 -0.049998 17 H -0.012447 0.000687 0.001401 -0.000069 -0.000175 -0.000701 18 H 0.002675 -0.000098 0.000377 0.000006 -0.000125 -0.000812 19 O 0.209146 -0.037955 -0.032241 0.002415 -0.000023 0.001401 20 O -0.032252 0.002415 0.209188 -0.037954 0.001401 -0.000023 21 C -0.052129 0.005571 -0.052124 0.005573 -0.000094 -0.000094 22 H 0.005197 -0.000368 0.005200 -0.000368 0.000011 0.000011 23 H 0.003055 0.000111 0.003053 0.000110 0.000001 0.000001 13 14 15 16 17 18 1 C -0.030722 0.000943 0.002114 -0.021553 0.003919 -0.006114 2 C -0.035368 0.001752 0.002050 0.375281 -0.034008 -0.038338 3 C 0.375310 -0.033996 -0.038354 -0.035369 0.001754 0.002047 4 C -0.021567 0.003918 -0.006116 -0.030722 0.000942 0.002114 5 H -0.000187 0.000016 0.000006 0.005456 -0.000192 -0.000043 6 H 0.005456 -0.000192 -0.000043 -0.000188 0.000016 0.000006 7 C -0.018623 0.001400 0.000377 -0.009673 -0.012447 0.002675 8 H 0.000291 -0.000069 0.000006 0.001370 0.000687 -0.000098 9 C -0.009633 -0.012443 0.002672 -0.018643 0.001401 0.000377 10 H 0.001366 0.000685 -0.000098 0.000292 -0.000069 0.000006 11 H -0.050003 -0.000705 -0.000808 0.005445 -0.000175 -0.000125 12 H 0.005444 -0.000175 -0.000125 -0.049998 -0.000701 -0.000812 13 C 5.061482 0.352019 0.372532 0.339164 -0.030482 -0.032920 14 H 0.352019 0.608729 -0.040776 -0.030484 -0.014025 0.004663 15 H 0.372532 -0.040776 0.604322 -0.032927 0.004663 -0.013180 16 C 0.339164 -0.030484 -0.032927 5.061559 0.352021 0.372519 17 H -0.030482 -0.014025 0.004663 0.352021 0.608694 -0.040769 18 H -0.032920 0.004663 -0.013180 0.372519 -0.040769 0.604314 19 O 0.001087 -0.000047 -0.000035 -0.007170 0.016355 0.000097 20 O -0.007152 0.016342 0.000097 0.001088 -0.000047 -0.000035 21 C -0.000423 -0.000779 -0.000022 -0.000421 -0.000781 -0.000022 22 H 0.000553 -0.001632 0.000047 0.000554 -0.001632 0.000047 23 H 0.000098 0.000316 -0.000002 0.000098 0.000316 -0.000002 19 20 21 22 23 1 C 0.001074 0.000994 -0.000148 -0.000070 0.000013 2 C -0.021084 -0.000631 0.000314 0.000910 -0.000132 3 C -0.000631 -0.021079 0.000314 0.000909 -0.000132 4 C 0.000993 0.001070 -0.000148 -0.000070 0.000013 5 H -0.000032 0.000002 0.000000 0.000000 0.000000 6 H 0.000002 -0.000032 0.000000 0.000000 0.000000 7 C 0.209146 -0.032252 -0.052129 0.005197 0.003055 8 H -0.037955 0.002415 0.005571 -0.000368 0.000111 9 C -0.032241 0.209188 -0.052124 0.005200 0.003053 10 H 0.002415 -0.037954 0.005573 -0.000368 0.000110 11 H -0.000023 0.001401 -0.000094 0.000011 0.000001 12 H 0.001401 -0.000023 -0.000094 0.000011 0.000001 13 C 0.001087 -0.007152 -0.000423 0.000553 0.000098 14 H -0.000047 0.016342 -0.000779 -0.001632 0.000316 15 H -0.000035 0.000097 -0.000022 0.000047 -0.000002 16 C -0.007170 0.001088 -0.000421 0.000554 0.000098 17 H 0.016355 -0.000047 -0.000781 -0.001632 0.000316 18 H 0.000097 -0.000035 -0.000022 0.000047 -0.000002 19 O 8.238535 -0.040236 0.246449 -0.047751 -0.037517 20 O -0.040236 8.238468 0.246434 -0.047752 -0.037516 21 C 0.246449 0.246434 4.680549 0.357216 0.364836 22 H -0.047751 -0.047752 0.357216 0.641555 -0.062046 23 H -0.037517 -0.037516 0.364836 -0.062046 0.610337 Mulliken charges: 1 1 C -0.107673 2 C -0.157052 3 C -0.157034 4 C -0.107664 5 H 0.115475 6 H 0.115480 7 C 0.082715 8 H 0.169502 9 C 0.082784 10 H 0.169512 11 H 0.127156 12 H 0.127160 13 C -0.277722 14 H 0.144538 15 H 0.143600 16 C -0.277699 17 H 0.144560 18 H 0.143592 19 O -0.492831 20 O -0.492790 21 C 0.199924 22 H 0.149479 23 H 0.154989 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007802 2 C -0.029893 3 C -0.029878 4 C 0.007816 7 C 0.252217 9 C 0.252295 13 C 0.010416 16 C 0.010453 19 O -0.492831 20 O -0.492790 21 C 0.504392 APT charges: 1 1 C -0.484387 2 C -0.592994 3 C -0.592882 4 C -0.484247 5 H 0.584555 6 H 0.584553 7 C -0.365271 8 H 0.518019 9 C -0.365173 10 H 0.517991 11 H 0.460182 12 H 0.460223 13 C -0.861281 14 H 0.334966 15 H 0.546155 16 C -0.861197 17 H 0.334960 18 H 0.546147 19 O -0.345548 20 O -0.345455 21 C -0.539785 22 H 0.319807 23 H 0.630662 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.100168 2 C -0.132771 3 C -0.132700 4 C 0.100306 7 C 0.152748 9 C 0.152818 13 C 0.019840 16 C 0.019910 19 O -0.345548 20 O -0.345455 21 C 0.410685 Electronic spatial extent (au): = 1390.8133 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3098 Y= -0.0002 Z= -0.2094 Tot= 0.3740 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8599 YY= -66.1587 ZZ= -61.7272 XY= 0.0004 XZ= -2.6012 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2780 YY= -1.5767 ZZ= 2.8547 XY= 0.0004 XZ= -2.6012 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.8746 YYY= 0.0019 ZZZ= -2.9521 XYY= 5.2679 XXY= -0.0051 XXZ= 1.4990 XZZ= -3.9418 YZZ= -0.0016 YYZ= -5.0910 XYZ= 0.0034 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5334 YYYY= -454.7171 ZZZZ= -407.1772 XXXY= 0.0066 XXXZ= -19.5298 YYYX= -0.0017 YYYZ= -0.0007 ZZZX= 0.3743 ZZZY= 0.0056 XXYY= -253.5389 XXZZ= -216.4267 YYZZ= -137.9535 XXYZ= -0.0029 YYXZ= -3.5028 ZZXY= 0.0000 N-N= 6.604949213673D+02 E-N=-2.486043843204D+03 KE= 4.958095192149D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170434 29.026879 2 O -19.170418 29.026920 3 O -10.293248 15.889667 4 O -10.241238 15.882509 5 O -10.240711 15.893946 6 O -10.188203 15.891100 7 O -10.188174 15.885387 8 O -10.180514 15.882658 9 O -10.180317 15.889289 10 O -10.166793 15.876192 11 O -10.166280 15.886103 12 O -1.088068 2.283548 13 O -0.999377 2.767631 14 O -0.835085 1.394708 15 O -0.760561 1.677496 16 O -0.734136 1.497520 17 O -0.732314 1.513688 18 O -0.641312 1.900762 19 O -0.612378 1.610758 20 O -0.599427 1.542482 21 O -0.587123 1.401528 22 O -0.527545 1.247094 23 O -0.511455 1.103838 24 O -0.493559 1.049597 25 O -0.470955 1.359513 26 O -0.443150 1.027645 27 O -0.442923 1.608603 28 O -0.434985 1.690257 29 O -0.406475 1.392594 30 O -0.399571 1.219030 31 O -0.388390 1.811817 32 O -0.385879 1.223228 33 O -0.372173 1.422927 34 O -0.355801 1.385116 35 O -0.347151 2.473770 36 O -0.324461 1.482146 37 O -0.317523 1.405712 38 O -0.313662 1.774215 39 O -0.279433 1.502717 40 O -0.202595 1.352131 41 O -0.183874 1.752037 42 V 0.000726 1.510735 43 V 0.017758 1.637701 44 V 0.080534 0.954814 45 V 0.107050 1.041321 46 V 0.113912 1.991103 47 V 0.120977 0.961629 48 V 0.125963 1.514282 49 V 0.132782 1.334476 50 V 0.144510 1.273919 51 V 0.146385 1.254053 52 V 0.164481 1.925271 53 V 0.168395 1.646549 54 V 0.175843 1.299244 55 V 0.191585 1.262889 56 V 0.192290 1.997672 57 V 0.203072 1.233055 58 V 0.228800 1.228616 59 V 0.235362 1.167257 60 V 0.242939 1.427290 61 V 0.252967 1.464765 62 V 0.309583 1.689243 63 V 0.313848 1.508010 64 V 0.327896 1.919363 65 V 0.358494 2.545150 66 V 0.437465 1.981463 67 V 0.471544 1.808828 68 V 0.475896 1.813560 69 V 0.493257 1.677328 70 V 0.513315 2.067311 71 V 0.522668 1.954922 72 V 0.542363 2.475918 73 V 0.544418 1.920472 74 V 0.552831 1.951945 75 V 0.561829 2.277118 76 V 0.574665 2.142388 77 V 0.605496 2.269648 78 V 0.618991 1.980551 79 V 0.636772 1.989877 80 V 0.646216 2.490629 81 V 0.677817 2.473528 82 V 0.688265 2.500644 83 V 0.708615 2.479228 84 V 0.722647 2.481044 85 V 0.745061 2.569257 86 V 0.771368 2.526928 87 V 0.778569 2.228461 88 V 0.801050 2.668617 89 V 0.807648 2.458778 90 V 0.816164 2.574978 91 V 0.834035 2.514452 92 V 0.850861 2.703798 93 V 0.851692 2.261172 94 V 0.856987 2.778623 95 V 0.881758 2.806244 96 V 0.882718 2.627021 97 V 0.888648 2.727459 98 V 0.893893 2.460872 99 V 0.896020 2.577741 100 V 0.914029 2.683246 101 V 0.924714 2.584090 102 V 0.941922 2.582476 103 V 0.952608 2.695472 104 V 1.007912 2.239713 105 V 1.014796 2.432169 106 V 1.026725 2.835687 107 V 1.038033 2.336618 108 V 1.097712 3.176207 109 V 1.098674 2.941654 110 V 1.129613 2.461154 111 V 1.187382 2.701326 112 V 1.188692 3.037205 113 V 1.223294 2.411653 114 V 1.236818 2.496693 115 V 1.281783 2.619762 116 V 1.292371 2.575720 117 V 1.378396 2.658574 118 V 1.379684 2.833267 119 V 1.428252 2.612166 120 V 1.444510 2.590217 121 V 1.450954 2.633005 122 V 1.482588 2.611951 123 V 1.502802 2.854180 124 V 1.518751 2.815184 125 V 1.531065 2.760453 126 V 1.622127 2.793450 127 V 1.647126 2.765031 128 V 1.665548 2.877727 129 V 1.713926 2.911294 130 V 1.736643 2.905666 131 V 1.771934 2.929383 132 V 1.775587 3.074854 133 V 1.795635 3.099249 134 V 1.855942 3.224069 135 V 1.862742 3.107601 136 V 1.899396 3.317332 137 V 1.915603 3.229687 138 V 1.931444 3.860350 139 V 1.969217 3.391448 140 V 1.987799 3.402573 141 V 1.993935 3.617210 142 V 2.005425 3.415468 143 V 2.027544 3.666140 144 V 2.032402 3.533194 145 V 2.057463 3.452286 146 V 2.104190 3.470953 147 V 2.128664 3.541065 148 V 2.158755 3.709480 149 V 2.163781 3.695735 150 V 2.218074 3.479276 151 V 2.240160 3.498085 152 V 2.258265 3.596321 153 V 2.270214 3.523006 154 V 2.304328 3.965361 155 V 2.314287 3.629677 156 V 2.320771 3.612437 157 V 2.385395 3.744535 158 V 2.409813 3.825956 159 V 2.411496 3.714473 160 V 2.445107 3.898460 161 V 2.457703 3.856409 162 V 2.484101 3.900931 163 V 2.525410 3.951379 164 V 2.547646 4.030178 165 V 2.595618 4.300119 166 V 2.629198 4.422954 167 V 2.673312 4.227641 168 V 2.691286 4.250928 169 V 2.698575 4.367736 170 V 2.704136 4.335446 171 V 2.737007 4.261347 172 V 2.756528 4.301598 173 V 2.834016 4.415770 174 V 2.849218 4.641472 175 V 2.859960 4.635459 176 V 2.945388 4.770588 177 V 3.118523 4.888276 178 V 3.142356 4.867230 179 V 4.014549 10.856252 180 V 4.145369 10.684660 181 V 4.149619 10.153391 182 V 4.251738 10.325457 183 V 4.276330 10.303006 184 V 4.373840 10.564931 185 V 4.412391 10.414750 186 V 4.468031 10.422387 187 V 4.512080 10.458719 188 V 4.677872 10.784097 189 V 4.941053 11.865295 Total kinetic energy from orbitals= 4.958095192149D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.519 0.010 175.145 -1.189 -0.009 128.429 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 0.018771798 -0.018676632 0.000433144 2 6 -0.019799349 -0.001094998 -0.007029284 3 6 -0.019817481 0.001090795 -0.007032291 4 6 0.018764203 0.018696208 0.000413189 5 1 -0.000351241 0.000822355 -0.002245596 6 1 -0.000352422 -0.000822473 -0.002240082 7 6 -0.001340601 0.021239981 0.022367868 8 1 -0.003596697 -0.005365960 -0.009555225 9 6 -0.001346113 -0.021238612 0.022392563 10 1 -0.003583521 0.005361575 -0.009569605 11 1 0.004473413 -0.000266238 0.000204901 12 1 0.004469967 0.000253202 0.000204531 13 6 -0.000886430 -0.008977433 0.012538796 14 1 0.008480084 0.000236952 -0.003093863 15 1 -0.004655448 0.001709317 -0.004544668 16 6 -0.000887905 0.008984397 0.012536905 17 1 0.008481465 -0.000240877 -0.003088920 18 1 -0.004648936 -0.001710265 -0.004548470 19 8 -0.007536584 -0.017451471 -0.001537275 20 8 -0.007555366 0.017445239 -0.001520080 21 6 0.021048739 0.000002894 -0.021563124 22 1 -0.007459981 0.000004113 -0.001840325 23 1 -0.000671596 -0.000002067 0.008316910 ------------------------------------------------------------------- Cartesian Forces: Max 0.022392563 RMS 0.010079251 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015334388 RMS 0.003645804 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04347 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01351 0.01369 0.01494 0.01591 Eigenvalues --- 0.01864 0.01977 0.02291 0.02366 0.02510 Eigenvalues --- 0.02913 0.03108 0.03317 0.03320 0.03727 Eigenvalues --- 0.04193 0.04291 0.04730 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06465 Eigenvalues --- 0.08244 0.08438 0.08848 0.09478 0.11215 Eigenvalues --- 0.11795 0.12189 0.12733 0.15492 0.16232 Eigenvalues --- 0.16924 0.18885 0.23094 0.23916 0.25539 Eigenvalues --- 0.26083 0.27580 0.28273 0.29850 0.30385 Eigenvalues --- 0.31018 0.32083 0.33255 0.33974 0.35163 Eigenvalues --- 0.35184 0.36042 0.36146 0.38803 0.38926 Eigenvalues --- 0.40718 0.40996 0.43346 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 -0.55219 -0.55196 0.18646 -0.18640 -0.13885 D67 R13 D56 D54 D6 1 0.13875 0.13839 0.11765 -0.11762 0.11477 RFO step: Lambda0=4.435201798D-03 Lambda=-1.42305498D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.696 Iteration 1 RMS(Cart)= 0.03191249 RMS(Int)= 0.00050433 Iteration 2 RMS(Cart)= 0.00052638 RMS(Int)= 0.00021452 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62802 0.01532 0.00000 -0.00360 -0.00385 2.62417 R2 2.65759 -0.01366 0.00000 -0.00167 -0.00219 2.65540 R3 2.05100 0.00172 0.00000 0.00360 0.00360 2.05460 R4 4.05176 0.00079 0.00000 0.17525 0.17542 4.22718 R5 2.05902 -0.00042 0.00000 -0.00087 -0.00087 2.05816 R6 2.84866 0.00304 0.00000 0.00832 0.00845 2.85711 R7 2.62791 0.01533 0.00000 -0.00355 -0.00380 2.62411 R8 4.05320 0.00078 0.00000 0.17493 0.17510 4.22830 R9 2.05898 -0.00041 0.00000 -0.00084 -0.00084 2.05814 R10 2.84861 0.00304 0.00000 0.00835 0.00847 2.85708 R11 2.05102 0.00172 0.00000 0.00359 0.00359 2.05461 R12 2.02851 0.00228 0.00000 0.00376 0.00376 2.03228 R13 2.64722 0.00406 0.00000 -0.01756 -0.01701 2.63021 R14 2.66909 -0.00857 0.00000 -0.02614 -0.02633 2.64276 R15 2.02845 0.00229 0.00000 0.00380 0.00380 2.03224 R16 2.66893 -0.00856 0.00000 -0.02607 -0.02627 2.64266 R17 2.09493 -0.00748 0.00000 -0.01617 -0.01602 2.07892 R18 2.09785 -0.00670 0.00000 -0.01457 -0.01457 2.08328 R19 2.91201 0.00339 0.00000 0.02076 0.02069 2.93270 R20 4.29097 0.00203 0.00000 0.05765 0.05772 4.34868 R21 2.09493 -0.00748 0.00000 -0.01617 -0.01602 2.07891 R22 2.09784 -0.00670 0.00000 -0.01456 -0.01456 2.08327 R23 4.29124 0.00203 0.00000 0.05765 0.05772 4.34896 R24 2.74456 -0.01321 0.00000 -0.03746 -0.03751 2.70705 R25 2.74460 -0.01322 0.00000 -0.03748 -0.03753 2.70708 R26 2.07409 -0.00233 0.00000 -0.00114 -0.00141 2.07268 R27 2.07527 -0.00199 0.00000 0.00038 0.00038 2.07565 A1 2.05847 -0.00022 0.00000 0.00589 0.00565 2.06412 A2 2.11455 -0.00009 0.00000 -0.00848 -0.00856 2.10598 A3 2.09700 -0.00005 0.00000 -0.00222 -0.00237 2.09462 A4 1.66916 0.00669 0.00000 0.03126 0.03103 1.70020 A5 2.10634 -0.00135 0.00000 -0.01237 -0.01279 2.09355 A6 2.09757 -0.00051 0.00000 0.00066 0.00116 2.09873 A7 1.71086 0.00004 0.00000 0.00501 0.00551 1.71637 A8 1.69729 -0.00309 0.00000 -0.03403 -0.03409 1.66320 A9 2.00366 0.00024 0.00000 0.01006 0.01001 2.01367 A10 1.66882 0.00669 0.00000 0.03132 0.03110 1.69992 A11 2.10643 -0.00134 0.00000 -0.01238 -0.01280 2.09362 A12 2.09765 -0.00052 0.00000 0.00063 0.00113 2.09878 A13 1.71080 0.00004 0.00000 0.00505 0.00556 1.71635 A14 1.69715 -0.00309 0.00000 -0.03398 -0.03404 1.66310 A15 2.00372 0.00024 0.00000 0.01005 0.01000 2.01372 A16 2.05850 -0.00022 0.00000 0.00588 0.00565 2.06415 A17 2.09696 -0.00005 0.00000 -0.00220 -0.00235 2.09460 A18 2.11455 -0.00009 0.00000 -0.00849 -0.00857 2.10598 A19 1.53313 0.00303 0.00000 0.00492 0.00425 1.53738 A20 1.88102 -0.00063 0.00000 -0.00870 -0.00865 1.87237 A21 1.79125 0.00539 0.00000 0.01995 0.01979 1.81105 A22 2.30106 -0.00510 0.00000 -0.03755 -0.03735 2.26371 A23 1.94091 0.00390 0.00000 0.03387 0.03377 1.97468 A24 1.90593 -0.00243 0.00000 -0.00154 -0.00169 1.90424 A25 1.88077 -0.00063 0.00000 -0.00866 -0.00860 1.87216 A26 1.53282 0.00303 0.00000 0.00498 0.00431 1.53713 A27 1.79109 0.00538 0.00000 0.01999 0.01983 1.81092 A28 2.30133 -0.00511 0.00000 -0.03765 -0.03744 2.26389 A29 1.90603 -0.00242 0.00000 -0.00155 -0.00171 1.90433 A30 1.94095 0.00391 0.00000 0.03390 0.03381 1.97475 A31 1.91828 -0.00015 0.00000 0.00337 0.00375 1.92204 A32 1.88369 0.00038 0.00000 -0.00507 -0.00511 1.87859 A33 1.96887 -0.00116 0.00000 -0.00094 -0.00130 1.96756 A34 1.84595 -0.00035 0.00000 -0.00171 -0.00184 1.84411 A35 1.93016 0.00093 0.00000 0.00724 0.00706 1.93722 A36 1.91224 0.00039 0.00000 -0.00330 -0.00302 1.90922 A37 2.14644 -0.00067 0.00000 0.00475 0.00488 2.15132 A38 1.96884 -0.00115 0.00000 -0.00094 -0.00130 1.96754 A39 1.91821 -0.00015 0.00000 0.00339 0.00378 1.92199 A40 1.88375 0.00037 0.00000 -0.00510 -0.00514 1.87861 A41 1.93019 0.00093 0.00000 0.00722 0.00704 1.93723 A42 1.91226 0.00040 0.00000 -0.00330 -0.00302 1.90924 A43 1.84595 -0.00035 0.00000 -0.00170 -0.00182 1.84412 A44 2.14632 -0.00066 0.00000 0.00476 0.00490 2.15122 A45 1.87452 0.00012 0.00000 -0.00452 -0.00452 1.87000 A46 1.87452 0.00011 0.00000 -0.00454 -0.00454 1.86998 A47 1.86178 0.00452 0.00000 0.01074 0.01080 1.87258 A48 1.89789 -0.00031 0.00000 0.00781 0.00757 1.90547 A49 1.88856 0.00115 0.00000 0.01767 0.01731 1.90587 A50 1.89781 -0.00031 0.00000 0.00784 0.00760 1.90541 A51 1.88854 0.00114 0.00000 0.01768 0.01732 1.90586 A52 2.02287 -0.00537 0.00000 -0.05675 -0.05655 1.96632 A53 1.07271 -0.00008 0.00000 -0.00574 -0.00592 1.06678 A54 1.81266 -0.00011 0.00000 -0.00107 -0.00109 1.81157 A55 1.81231 -0.00011 0.00000 -0.00101 -0.00103 1.81128 D1 -1.16006 0.00334 0.00000 0.01121 0.01151 -1.14854 D2 -2.95439 -0.00061 0.00000 -0.01154 -0.01125 -2.96564 D3 0.61623 0.00369 0.00000 -0.00951 -0.00933 0.60691 D4 1.80804 0.00098 0.00000 -0.02035 -0.02021 1.78783 D5 0.01370 -0.00297 0.00000 -0.04309 -0.04297 -0.02927 D6 -2.69886 0.00133 0.00000 -0.04106 -0.04105 -2.73991 D7 -0.00013 0.00000 0.00000 0.00002 0.00002 -0.00011 D8 2.96978 -0.00233 0.00000 -0.03183 -0.03210 2.93768 D9 -2.97004 0.00234 0.00000 0.03190 0.03217 -2.93787 D10 -0.00013 0.00000 0.00000 0.00005 0.00005 -0.00007 D11 -1.31406 0.00196 0.00000 0.02337 0.02343 -1.29063 D12 1.01673 -0.00248 0.00000 -0.01740 -0.01715 0.99959 D13 3.02736 -0.00298 0.00000 -0.01342 -0.01348 3.01389 D14 0.81743 0.00211 0.00000 0.01879 0.01891 0.83634 D15 -3.13496 -0.00233 0.00000 -0.02197 -0.02166 3.12656 D16 -1.12433 -0.00283 0.00000 -0.01800 -0.01799 -1.14233 D17 2.84935 0.00168 0.00000 0.02273 0.02294 2.87229 D18 -1.10304 -0.00276 0.00000 -0.01804 -0.01764 -1.12068 D19 0.90759 -0.00326 0.00000 -0.01406 -0.01397 0.89362 D20 -0.58702 -0.00322 0.00000 0.01127 0.01109 -0.57593 D21 -2.74983 -0.00349 0.00000 0.00000 -0.00001 -2.74985 D22 1.52814 -0.00320 0.00000 0.00303 0.00300 1.53114 D23 1.17340 0.00265 0.00000 0.02739 0.02696 1.20037 D24 -0.98941 0.00238 0.00000 0.01612 0.01586 -0.97355 D25 -2.99462 0.00267 0.00000 0.01915 0.01887 -2.97575 D26 2.95966 0.00120 0.00000 0.01832 0.01817 2.97783 D27 0.79684 0.00094 0.00000 0.00704 0.00706 0.80391 D28 -1.20836 0.00123 0.00000 0.01008 0.01007 -1.19829 D29 1.15993 -0.00334 0.00000 -0.01116 -0.01146 1.14847 D30 -1.80817 -0.00098 0.00000 0.02036 0.02022 -1.78794 D31 2.95400 0.00062 0.00000 0.01168 0.01139 2.96539 D32 -0.01410 0.00297 0.00000 0.04320 0.04307 0.02897 D33 -0.61599 -0.00369 0.00000 0.00948 0.00930 -0.60670 D34 2.69909 -0.00134 0.00000 0.04099 0.04098 2.74007 D35 -1.01707 0.00249 0.00000 0.01745 0.01720 -0.99988 D36 1.31383 -0.00195 0.00000 -0.02337 -0.02344 1.29039 D37 -3.02764 0.00299 0.00000 0.01345 0.01351 -3.01413 D38 3.13463 0.00234 0.00000 0.02203 0.02171 -3.12684 D39 -0.81766 -0.00211 0.00000 -0.01879 -0.01892 -0.83658 D40 1.12406 0.00284 0.00000 0.01803 0.01803 1.14209 D41 1.10268 0.00276 0.00000 0.01808 0.01769 1.12037 D42 -2.84961 -0.00168 0.00000 -0.02274 -0.02295 -2.87255 D43 -0.90789 0.00326 0.00000 0.01409 0.01400 -0.89389 D44 2.74966 0.00349 0.00000 0.00004 0.00005 2.74972 D45 -1.52830 0.00320 0.00000 -0.00301 -0.00297 -1.53128 D46 0.58682 0.00322 0.00000 -0.01124 -0.01105 0.57576 D47 0.98972 -0.00238 0.00000 -0.01617 -0.01592 0.97380 D48 2.99493 -0.00268 0.00000 -0.01922 -0.01894 2.97599 D49 -1.17313 -0.00265 0.00000 -0.02745 -0.02702 -1.20015 D50 -0.79641 -0.00094 0.00000 -0.00716 -0.00718 -0.80359 D51 1.20881 -0.00123 0.00000 -0.01021 -0.01021 1.19860 D52 -2.95926 -0.00120 0.00000 -0.01844 -0.01829 -2.97755 D53 0.00019 0.00000 0.00000 -0.00003 -0.00003 0.00016 D54 -1.80620 -0.00098 0.00000 0.02191 0.02160 -1.78461 D55 1.93343 0.00479 0.00000 0.01815 0.01790 1.95133 D56 1.80713 0.00098 0.00000 -0.02206 -0.02175 1.78538 D57 0.00073 0.00000 0.00000 -0.00013 -0.00013 0.00061 D58 -2.54282 0.00576 0.00000 -0.00388 -0.00382 -2.54664 D59 -1.93332 -0.00479 0.00000 -0.01815 -0.01790 -1.95121 D60 2.54348 -0.00576 0.00000 0.00379 0.00373 2.54720 D61 -0.00008 0.00000 0.00000 0.00003 0.00003 -0.00005 D62 -1.95609 -0.00009 0.00000 0.01347 0.01344 -1.94264 D63 2.71074 -0.00651 0.00000 -0.00808 -0.00833 2.70240 D64 0.03642 0.00082 0.00000 0.01262 0.01253 0.04895 D65 1.95589 0.00009 0.00000 -0.01346 -0.01343 1.94246 D66 -0.03629 -0.00082 0.00000 -0.01267 -0.01258 -0.04887 D67 -2.71132 0.00651 0.00000 0.00817 0.00842 -2.70290 D68 -1.72171 0.00041 0.00000 -0.02541 -0.02543 -1.74714 D69 2.53237 0.00023 0.00000 -0.02020 -0.02029 2.51208 D70 0.46350 -0.00052 0.00000 -0.01908 -0.01933 0.44417 D71 0.00010 0.00000 0.00000 -0.00002 -0.00002 0.00007 D72 2.15630 -0.00034 0.00000 0.00917 0.00933 2.16562 D73 -2.09878 0.00001 0.00000 0.00935 0.00939 -2.08939 D74 -2.15619 0.00034 0.00000 -0.00920 -0.00935 -2.16554 D75 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D76 2.02812 0.00035 0.00000 0.00017 0.00007 2.02819 D77 2.09891 -0.00001 0.00000 -0.00936 -0.00941 2.08950 D78 -2.02807 -0.00034 0.00000 -0.00016 -0.00006 -2.02813 D79 0.00004 0.00000 0.00000 0.00001 0.00001 0.00004 D80 -0.50851 0.00079 0.00000 0.02374 0.02388 -0.48464 D81 1.20907 0.00071 0.00000 0.02216 0.02226 1.23132 D82 1.72170 -0.00041 0.00000 0.02541 0.02543 1.74714 D83 -0.46344 0.00052 0.00000 0.01907 0.01933 -0.44412 D84 -2.53235 -0.00023 0.00000 0.02019 0.02028 -2.51207 D85 0.50848 -0.00079 0.00000 -0.02373 -0.02387 0.48461 D86 -1.20969 -0.00071 0.00000 -0.02205 -0.02215 -1.23184 D87 -0.05753 -0.00152 0.00000 -0.02045 -0.02049 -0.07802 D88 1.98642 0.00038 0.00000 -0.00154 -0.00163 1.98479 D89 -2.08597 -0.00575 0.00000 -0.05530 -0.05562 -2.14159 D90 0.05749 0.00152 0.00000 0.02047 0.02051 0.07800 D91 -1.98652 -0.00038 0.00000 0.00157 0.00166 -1.98486 D92 2.08593 0.00575 0.00000 0.05532 0.05564 2.14157 D93 -1.56448 -0.00246 0.00000 -0.00747 -0.00742 -1.57191 D94 -0.45599 -0.00258 0.00000 -0.01377 -0.01391 -0.46990 D95 0.45635 0.00258 0.00000 0.01373 0.01388 0.47022 D96 1.56484 0.00246 0.00000 0.00744 0.00739 1.57222 D97 2.58748 0.00006 0.00000 0.00314 0.00324 2.59072 D98 -2.58721 -0.00006 0.00000 -0.00315 -0.00325 -2.59046 Item Value Threshold Converged? Maximum Force 0.015334 0.000450 NO RMS Force 0.003646 0.000300 NO Maximum Displacement 0.121771 0.001800 NO RMS Displacement 0.031915 0.001200 NO Predicted change in Energy=-4.922408D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.072373 0.702703 -0.677930 2 6 0 1.134900 1.360220 0.107669 3 6 0 1.135319 -1.360194 0.107789 4 6 0 2.072524 -0.702474 -0.677908 5 1 0 2.656526 1.246590 -1.416208 6 1 0 2.656749 -1.246245 -1.416222 7 6 0 -0.689507 0.696029 -1.003296 8 1 0 -0.419430 1.383157 -1.785262 9 6 0 -0.689505 -0.695821 -1.003573 10 1 0 -0.418995 -1.382770 -1.785525 11 1 0 0.999275 -2.435989 0.006099 12 1 0 0.998828 2.436029 0.006068 13 6 0 0.710094 -0.775955 1.435834 14 1 0 -0.275514 -1.170214 1.724609 15 1 0 1.413122 -1.141860 2.202130 16 6 0 0.709907 0.775964 1.435798 17 1 0 -0.275788 1.170007 1.724562 18 1 0 1.412872 1.142093 2.202037 19 8 0 -1.746837 1.153594 -0.210544 20 8 0 -1.746728 -1.153803 -0.211009 21 6 0 -2.383950 -0.000239 0.350562 22 1 0 -2.236349 -0.000484 1.437401 23 1 0 -3.445268 -0.000238 0.067614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388651 0.000000 3 C 2.398117 2.720414 0.000000 4 C 1.405177 2.398120 1.388621 0.000000 5 H 1.087245 2.156493 3.381118 2.164485 0.000000 6 H 2.164478 3.381114 2.156465 1.087250 2.492835 7 C 2.780988 2.236930 2.965224 3.112958 3.416072 8 H 2.810389 2.449420 3.677888 3.433064 3.101025 9 C 3.112858 2.964898 2.237521 2.781170 3.890906 10 H 3.432620 3.677332 2.449702 2.810211 4.063097 11 H 3.386860 3.799989 1.089121 2.150535 4.281451 12 H 2.150529 1.089129 3.800037 3.386864 2.487086 13 C 2.917230 2.551024 1.511904 2.515854 4.001678 14 H 3.846113 3.317659 2.154217 3.391777 4.929760 15 H 3.483069 3.274840 2.123936 2.987053 4.510334 16 C 2.515855 1.511920 2.551029 2.917234 3.484933 17 H 3.391785 2.154197 3.317694 3.846117 4.297531 18 H 2.987008 2.123964 3.274805 3.483052 3.827440 19 O 3.874032 2.906607 3.837615 4.272112 4.566386 20 O 4.272021 3.837402 2.906961 3.874065 5.157813 21 C 4.627174 3.780496 3.780697 4.627208 5.484748 22 H 4.851204 3.871049 3.871023 4.851155 5.799871 23 H 5.611981 4.778116 4.778375 5.612038 6.402202 6 7 8 9 10 6 H 0.000000 7 C 3.891063 0.000000 8 H 4.063598 1.075434 0.000000 9 C 3.416235 1.391850 2.237438 0.000000 10 H 3.100843 2.237513 2.765927 1.075417 0.000000 11 H 2.487108 3.698702 4.450570 2.626709 2.516084 12 H 4.281443 2.626194 2.515723 3.698422 4.450085 13 C 3.484948 3.174110 4.038942 2.813540 3.467019 14 H 4.297530 3.331024 4.342766 2.799896 3.519490 15 H 3.827528 4.251310 5.062929 3.859601 4.395006 16 C 4.001692 2.813170 3.466889 3.174119 4.038746 17 H 4.929764 2.799469 3.519224 3.330946 4.342567 18 H 4.510342 3.859162 4.394770 4.251335 5.062738 19 O 5.157951 1.398487 2.072304 2.273144 3.267548 20 O 4.566366 2.273173 3.267440 1.398438 2.072294 21 C 5.484770 2.277906 3.214789 2.277864 3.214857 22 H 5.799784 2.972348 3.949838 2.972302 3.949777 23 H 6.402259 3.037409 3.808232 3.037353 3.808392 11 12 13 14 15 11 H 0.000000 12 H 4.872018 0.000000 13 C 2.209859 3.527667 0.000000 14 H 2.486071 4.193128 1.100116 0.000000 15 H 2.582361 4.218485 1.102426 1.755084 0.000000 16 C 3.527663 2.209846 1.551918 2.200471 2.181702 17 H 4.193102 2.486097 2.200476 2.340221 2.902622 18 H 4.218515 2.582243 2.181713 2.902645 2.283953 19 O 4.524728 3.038131 3.531321 3.362989 4.590800 20 O 3.038366 4.524610 2.981750 2.431328 3.975931 21 C 4.183030 4.182973 3.369371 2.775311 4.375997 22 H 4.295296 4.295542 3.046782 2.301223 3.899510 23 H 5.068592 5.068449 4.443061 3.763219 5.428020 16 17 18 19 20 16 C 0.000000 17 H 1.100113 0.000000 18 H 1.102421 1.755088 0.000000 19 O 2.981382 2.430821 3.975480 0.000000 20 O 3.531434 3.363063 4.590970 2.307397 0.000000 21 C 3.369299 2.775194 4.375927 1.432510 1.432524 22 H 3.046850 2.301371 3.899610 2.070566 2.070538 23 H 4.442960 3.763051 5.427910 2.072044 2.072048 21 22 23 21 C 0.000000 22 H 1.096816 0.000000 23 H 1.098387 1.826965 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 2.067899 0.702632 -0.708314 2 6 0 1.141843 1.360193 0.090677 3 6 0 1.142189 -1.360221 0.090852 4 6 0 2.068011 -0.702545 -0.708263 5 1 0 2.641383 1.246486 -1.454933 6 1 0 2.641538 -1.246349 -1.454893 7 6 0 -0.698378 0.696028 -0.993909 8 1 0 -0.439560 1.383132 -1.779697 9 6 0 -0.698418 -0.695822 -0.994156 10 1 0 -0.439205 -1.382795 -1.779903 11 1 0 1.004666 -2.436014 -0.008846 12 1 0 1.004354 2.436003 -0.008980 13 6 0 0.736131 -0.775941 1.424864 14 1 0 -0.245231 -1.170166 1.727799 15 1 0 1.450101 -1.141849 2.180974 16 6 0 0.735987 0.775978 1.424796 17 1 0 -0.245441 1.170055 1.727703 18 1 0 1.449913 1.142105 2.180833 19 8 0 -1.744179 1.153640 -0.186038 20 8 0 -1.744141 -1.153757 -0.186452 21 6 0 -2.373186 -0.000162 0.384203 22 1 0 -2.209962 -0.000387 1.468806 23 1 0 -3.438464 -0.000137 0.116554 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9062740 1.0592519 0.9900140 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 656.3033636632 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\E2EXO631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000013 -0.006231 0.000013 Ang= 0.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.486810502 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008265379 -0.006049688 0.001196467 2 6 -0.008642648 -0.000584732 -0.003669536 3 6 -0.008655262 0.000586769 -0.003676893 4 6 0.008261551 0.006056225 0.001190483 5 1 -0.000581531 0.000240492 -0.001147421 6 1 -0.000581292 -0.000240678 -0.001144985 7 6 0.000813977 0.009561239 0.009120420 8 1 -0.001634125 -0.002791942 -0.004251999 9 6 0.000819907 -0.009564876 0.009137456 10 1 -0.001633227 0.002791299 -0.004257704 11 1 0.002394223 -0.000229706 0.000484433 12 1 0.002389966 0.000225136 0.000483335 13 6 0.000209246 -0.002875582 0.004859136 14 1 0.003324809 -0.000541455 -0.001804095 15 1 -0.001510994 0.000580871 -0.001407758 16 6 0.000207815 0.002877788 0.004857580 17 1 0.003325927 0.000539737 -0.001800297 18 1 -0.001507899 -0.000582074 -0.001409580 19 8 -0.004064977 -0.005749307 -0.001402820 20 8 -0.004070049 0.005748827 -0.001398332 21 6 0.007255232 -0.000000089 -0.007842118 22 1 -0.003962342 0.000002692 0.000141119 23 1 -0.000423686 -0.000000948 0.003743112 ------------------------------------------------------------------- Cartesian Forces: Max 0.009564876 RMS 0.004105252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005760797 RMS 0.001409943 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04204 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01363 0.01369 0.01493 0.01582 Eigenvalues --- 0.01828 0.01977 0.02291 0.02359 0.02510 Eigenvalues --- 0.02908 0.03108 0.03316 0.03320 0.03727 Eigenvalues --- 0.04171 0.04290 0.04729 0.05028 0.05279 Eigenvalues --- 0.05302 0.05452 0.05633 0.06218 0.06465 Eigenvalues --- 0.08241 0.08399 0.08865 0.09429 0.11209 Eigenvalues --- 0.11789 0.12182 0.12728 0.15490 0.16236 Eigenvalues --- 0.16921 0.18898 0.23090 0.23913 0.25534 Eigenvalues --- 0.26075 0.27577 0.28270 0.29835 0.30385 Eigenvalues --- 0.31001 0.32082 0.33288 0.33985 0.35163 Eigenvalues --- 0.35184 0.36042 0.36146 0.38802 0.38925 Eigenvalues --- 0.40714 0.40995 0.43290 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 -0.55589 -0.55569 0.18267 -0.18262 -0.14314 D67 R13 D56 D54 D6 1 0.14305 0.13456 0.11438 -0.11436 0.11014 RFO step: Lambda0=7.678162083D-04 Lambda=-3.69483133D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02754247 RMS(Int)= 0.00035395 Iteration 2 RMS(Cart)= 0.00034780 RMS(Int)= 0.00016695 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62417 0.00576 0.00000 -0.00477 -0.00490 2.61927 R2 2.65540 -0.00454 0.00000 0.00382 0.00355 2.65895 R3 2.05460 0.00059 0.00000 0.00192 0.00192 2.05651 R4 4.22718 0.00084 0.00000 0.12880 0.12893 4.35612 R5 2.05816 -0.00012 0.00000 -0.00021 -0.00021 2.05794 R6 2.85711 0.00125 0.00000 0.00507 0.00512 2.86223 R7 2.62411 0.00576 0.00000 -0.00472 -0.00485 2.61927 R8 4.22830 0.00083 0.00000 0.12799 0.12812 4.35642 R9 2.05814 -0.00012 0.00000 -0.00020 -0.00020 2.05794 R10 2.85708 0.00125 0.00000 0.00510 0.00515 2.86223 R11 2.05461 0.00059 0.00000 0.00191 0.00191 2.05651 R12 2.03228 0.00090 0.00000 0.00289 0.00289 2.03517 R13 2.63021 0.00241 0.00000 -0.00818 -0.00775 2.62246 R14 2.64276 -0.00220 0.00000 -0.01150 -0.01150 2.63126 R15 2.03224 0.00090 0.00000 0.00292 0.00292 2.03517 R16 2.64266 -0.00220 0.00000 -0.01142 -0.01142 2.63125 R17 2.07892 -0.00230 0.00000 -0.00846 -0.00846 2.07046 R18 2.08328 -0.00213 0.00000 -0.00675 -0.00675 2.07653 R19 2.93270 0.00133 0.00000 0.01205 0.01198 2.94468 R20 4.34868 0.00153 0.00000 0.07401 0.07401 4.42269 R21 2.07891 -0.00230 0.00000 -0.00845 -0.00846 2.07046 R22 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R23 4.34896 0.00153 0.00000 0.07401 0.07401 4.42297 R24 2.70705 -0.00402 0.00000 -0.01495 -0.01507 2.69198 R25 2.70708 -0.00402 0.00000 -0.01497 -0.01509 2.69199 R26 2.07268 -0.00059 0.00000 0.00197 0.00182 2.07451 R27 2.07565 -0.00055 0.00000 0.00032 0.00032 2.07597 A1 2.06412 -0.00015 0.00000 0.00348 0.00336 2.06748 A2 2.10598 -0.00008 0.00000 -0.00660 -0.00682 2.09916 A3 2.09462 0.00001 0.00000 -0.00355 -0.00382 2.09080 A4 1.70020 0.00292 0.00000 0.02252 0.02239 1.72259 A5 2.09355 -0.00069 0.00000 -0.01167 -0.01210 2.08146 A6 2.09873 -0.00030 0.00000 0.00098 0.00122 2.09995 A7 1.71637 0.00018 0.00000 0.01634 0.01657 1.73294 A8 1.66320 -0.00130 0.00000 -0.02544 -0.02540 1.63780 A9 2.01367 0.00020 0.00000 0.00484 0.00494 2.01861 A10 1.69992 0.00292 0.00000 0.02271 0.02258 1.72250 A11 2.09362 -0.00069 0.00000 -0.01172 -0.01215 2.08147 A12 2.09878 -0.00030 0.00000 0.00093 0.00117 2.09995 A13 1.71635 0.00018 0.00000 0.01642 0.01664 1.73300 A14 1.66310 -0.00130 0.00000 -0.02534 -0.02531 1.63780 A15 2.01372 0.00020 0.00000 0.00480 0.00490 2.01862 A16 2.06415 -0.00015 0.00000 0.00345 0.00332 2.06748 A17 2.09460 0.00001 0.00000 -0.00352 -0.00380 2.09080 A18 2.10598 -0.00008 0.00000 -0.00658 -0.00681 2.09917 A19 1.53738 0.00144 0.00000 0.00818 0.00768 1.54506 A20 1.87237 -0.00033 0.00000 -0.00661 -0.00659 1.86578 A21 1.81105 0.00234 0.00000 0.03136 0.03128 1.84233 A22 2.26371 -0.00235 0.00000 -0.03646 -0.03628 2.22743 A23 1.97468 0.00161 0.00000 0.02151 0.02103 1.99571 A24 1.90424 -0.00096 0.00000 -0.00060 -0.00084 1.90340 A25 1.87216 -0.00033 0.00000 -0.00645 -0.00644 1.86573 A26 1.53713 0.00144 0.00000 0.00841 0.00792 1.54505 A27 1.81092 0.00234 0.00000 0.03146 0.03138 1.84230 A28 2.26389 -0.00235 0.00000 -0.03662 -0.03644 2.22745 A29 1.90433 -0.00096 0.00000 -0.00067 -0.00091 1.90342 A30 1.97475 0.00161 0.00000 0.02148 0.02099 1.99574 A31 1.92204 -0.00001 0.00000 -0.00745 -0.00720 1.91483 A32 1.87859 0.00009 0.00000 -0.00030 -0.00034 1.87825 A33 1.96756 -0.00039 0.00000 -0.00013 -0.00031 1.96725 A34 1.84411 -0.00013 0.00000 -0.00039 -0.00045 1.84366 A35 1.93722 0.00030 0.00000 0.01025 0.01011 1.94733 A36 1.90922 0.00015 0.00000 -0.00231 -0.00214 1.90708 A37 2.15132 0.00000 0.00000 0.00518 0.00500 2.15633 A38 1.96754 -0.00039 0.00000 -0.00012 -0.00030 1.96724 A39 1.92199 -0.00001 0.00000 -0.00741 -0.00716 1.91483 A40 1.87861 0.00009 0.00000 -0.00032 -0.00036 1.87825 A41 1.93723 0.00030 0.00000 0.01024 0.01010 1.94733 A42 1.90924 0.00015 0.00000 -0.00232 -0.00215 1.90709 A43 1.84412 -0.00013 0.00000 -0.00039 -0.00046 1.84367 A44 2.15122 0.00000 0.00000 0.00519 0.00501 2.15623 A45 1.87000 0.00008 0.00000 -0.00302 -0.00317 1.86683 A46 1.86998 0.00008 0.00000 -0.00301 -0.00316 1.86682 A47 1.87258 0.00166 0.00000 0.00328 0.00294 1.87552 A48 1.90547 -0.00011 0.00000 0.01088 0.01093 1.91640 A49 1.90587 0.00048 0.00000 0.01018 0.01011 1.91598 A50 1.90541 -0.00011 0.00000 0.01093 0.01098 1.91639 A51 1.90586 0.00048 0.00000 0.01019 0.01012 1.91598 A52 1.96632 -0.00221 0.00000 -0.04335 -0.04331 1.92301 A53 1.06678 -0.00019 0.00000 -0.00788 -0.00796 1.05883 A54 1.81157 -0.00015 0.00000 -0.00293 -0.00292 1.80864 A55 1.81128 -0.00015 0.00000 -0.00280 -0.00279 1.80849 D1 -1.14854 0.00144 0.00000 0.00818 0.00829 -1.14025 D2 -2.96564 -0.00042 0.00000 -0.02209 -0.02181 -2.98745 D3 0.60691 0.00163 0.00000 -0.00776 -0.00764 0.59927 D4 1.78783 0.00026 0.00000 -0.02877 -0.02876 1.75907 D5 -0.02927 -0.00160 0.00000 -0.05904 -0.05886 -0.08813 D6 -2.73991 0.00045 0.00000 -0.04471 -0.04469 -2.78460 D7 -0.00011 0.00000 0.00000 0.00010 0.00009 -0.00002 D8 2.93768 -0.00118 0.00000 -0.03701 -0.03717 2.90051 D9 -2.93787 0.00118 0.00000 0.03718 0.03734 -2.90053 D10 -0.00007 0.00000 0.00000 0.00008 0.00008 0.00000 D11 -1.29063 0.00100 0.00000 0.02574 0.02579 -1.26485 D12 0.99959 -0.00104 0.00000 -0.01170 -0.01156 0.98802 D13 3.01389 -0.00118 0.00000 -0.00070 -0.00078 3.01311 D14 0.83634 0.00107 0.00000 0.02331 0.02354 0.85988 D15 3.12656 -0.00097 0.00000 -0.01414 -0.01381 3.11275 D16 -1.14233 -0.00111 0.00000 -0.00313 -0.00303 -1.14535 D17 2.87229 0.00103 0.00000 0.02581 0.02596 2.89825 D18 -1.12068 -0.00101 0.00000 -0.01163 -0.01139 -1.13207 D19 0.89362 -0.00115 0.00000 -0.00063 -0.00061 0.89301 D20 -0.57593 -0.00147 0.00000 0.00849 0.00837 -0.56756 D21 -2.74985 -0.00157 0.00000 0.00082 0.00083 -2.74901 D22 1.53114 -0.00147 0.00000 0.00531 0.00526 1.53640 D23 1.20037 0.00110 0.00000 0.01958 0.01936 1.21973 D24 -0.97355 0.00100 0.00000 0.01191 0.01182 -0.96172 D25 -2.97575 0.00111 0.00000 0.01639 0.01625 -2.95950 D26 2.97783 0.00069 0.00000 0.02606 0.02605 3.00388 D27 0.80391 0.00059 0.00000 0.01839 0.01851 0.82242 D28 -1.19829 0.00070 0.00000 0.02288 0.02294 -1.17535 D29 1.14847 -0.00144 0.00000 -0.00813 -0.00825 1.14023 D30 -1.78794 -0.00026 0.00000 0.02884 0.02883 -1.75912 D31 2.96539 0.00042 0.00000 0.02233 0.02205 2.98743 D32 0.02897 0.00160 0.00000 0.05930 0.05912 0.08809 D33 -0.60670 -0.00163 0.00000 0.00759 0.00747 -0.59923 D34 2.74007 -0.00045 0.00000 0.04456 0.04454 2.78461 D35 -0.99988 0.00105 0.00000 0.01182 0.01168 -0.98820 D36 1.29039 -0.00100 0.00000 -0.02567 -0.02571 1.26467 D37 -3.01413 0.00118 0.00000 0.00079 0.00087 -3.01326 D38 -3.12684 0.00098 0.00000 0.01425 0.01392 -3.11292 D39 -0.83658 -0.00107 0.00000 -0.02324 -0.02348 -0.86005 D40 1.14209 0.00111 0.00000 0.00322 0.00311 1.14520 D41 1.12037 0.00101 0.00000 0.01175 0.01152 1.13188 D42 -2.87255 -0.00103 0.00000 -0.02573 -0.02588 -2.89843 D43 -0.89389 0.00115 0.00000 0.00072 0.00071 -0.89318 D44 2.74972 0.00157 0.00000 -0.00069 -0.00071 2.74901 D45 -1.53128 0.00147 0.00000 -0.00519 -0.00514 -1.53642 D46 0.57576 0.00147 0.00000 -0.00835 -0.00823 0.56754 D47 0.97380 -0.00100 0.00000 -0.01205 -0.01197 0.96183 D48 2.97599 -0.00111 0.00000 -0.01655 -0.01640 2.95959 D49 -1.20015 -0.00110 0.00000 -0.01971 -0.01949 -1.21964 D50 -0.80359 -0.00059 0.00000 -0.01866 -0.01878 -0.82238 D51 1.19860 -0.00070 0.00000 -0.02315 -0.02321 1.17539 D52 -2.97755 -0.00069 0.00000 -0.02631 -0.02630 -3.00385 D53 0.00016 0.00000 0.00000 -0.00007 -0.00007 0.00009 D54 -1.78461 -0.00053 0.00000 0.01240 0.01237 -1.77224 D55 1.95133 0.00209 0.00000 0.03287 0.03269 1.98403 D56 1.78538 0.00053 0.00000 -0.01294 -0.01290 1.77248 D57 0.00061 0.00000 0.00000 -0.00046 -0.00046 0.00015 D58 -2.54664 0.00262 0.00000 0.02001 0.01987 -2.52677 D59 -1.95121 -0.00210 0.00000 -0.03286 -0.03268 -1.98389 D60 2.54720 -0.00262 0.00000 -0.02038 -0.02024 2.52696 D61 -0.00005 0.00000 0.00000 0.00009 0.00009 0.00004 D62 -1.94264 0.00021 0.00000 0.01919 0.01912 -1.92353 D63 2.70240 -0.00289 0.00000 -0.00984 -0.01035 2.69205 D64 0.04895 0.00057 0.00000 0.02675 0.02676 0.07571 D65 1.94246 -0.00021 0.00000 -0.01914 -0.01906 1.92339 D66 -0.04887 -0.00057 0.00000 -0.02688 -0.02690 -0.07578 D67 -2.70290 0.00289 0.00000 0.01017 0.01070 -2.69221 D68 -1.74714 -0.00017 0.00000 -0.02736 -0.02740 -1.77454 D69 2.51208 -0.00020 0.00000 -0.02314 -0.02325 2.48883 D70 0.44417 -0.00046 0.00000 -0.02556 -0.02579 0.41838 D71 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00001 D72 2.16562 -0.00007 0.00000 -0.00208 -0.00199 2.16363 D73 -2.08939 0.00004 0.00000 0.00200 0.00205 -2.08734 D74 -2.16554 0.00007 0.00000 0.00199 0.00190 -2.16363 D75 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D76 2.02819 0.00011 0.00000 0.00406 0.00402 2.03221 D77 2.08950 -0.00004 0.00000 -0.00210 -0.00215 2.08735 D78 -2.02813 -0.00011 0.00000 -0.00411 -0.00407 -2.03220 D79 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00001 D80 -0.48464 0.00060 0.00000 0.03158 0.03157 -0.45307 D81 1.23132 0.00048 0.00000 0.02857 0.02857 1.25989 D82 1.74714 0.00017 0.00000 0.02741 0.02745 1.77458 D83 -0.44412 0.00046 0.00000 0.02558 0.02581 -0.41831 D84 -2.51207 0.00020 0.00000 0.02318 0.02329 -2.48878 D85 0.48461 -0.00060 0.00000 -0.03159 -0.03158 0.45303 D86 -1.23184 -0.00047 0.00000 -0.02835 -0.02835 -1.26018 D87 -0.07802 -0.00102 0.00000 -0.04299 -0.04316 -0.12118 D88 1.98479 -0.00028 0.00000 -0.02229 -0.02231 1.96248 D89 -2.14159 -0.00278 0.00000 -0.06245 -0.06252 -2.20411 D90 0.07800 0.00102 0.00000 0.04304 0.04321 0.12121 D91 -1.98486 0.00028 0.00000 0.02237 0.02239 -1.96246 D92 2.14157 0.00278 0.00000 0.06250 0.06256 2.20413 D93 -1.57191 -0.00082 0.00000 -0.00369 -0.00366 -1.57557 D94 -0.46990 -0.00106 0.00000 -0.01275 -0.01279 -0.48270 D95 0.47022 0.00106 0.00000 0.01262 0.01267 0.48289 D96 1.57222 0.00082 0.00000 0.00356 0.00354 1.57576 D97 2.59072 0.00012 0.00000 0.00449 0.00452 2.59525 D98 -2.59046 -0.00012 0.00000 -0.00457 -0.00460 -2.59506 Item Value Threshold Converged? Maximum Force 0.005761 0.000450 NO RMS Force 0.001410 0.000300 NO Maximum Displacement 0.117995 0.001800 NO RMS Displacement 0.027501 0.001200 NO Predicted change in Energy=-1.626889D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.111478 0.703680 -0.658567 2 6 0 1.169868 1.364063 0.115009 3 6 0 1.170112 -1.363936 0.114989 4 6 0 2.111596 -0.703376 -0.658587 5 1 0 2.676906 1.244473 -1.414966 6 1 0 2.677116 -1.244057 -1.414999 7 6 0 -0.731521 0.693897 -1.002734 8 1 0 -0.455305 1.351444 -1.809697 9 6 0 -0.731426 -0.693849 -1.002883 10 1 0 -0.455004 -1.351197 -1.809939 11 1 0 1.061671 -2.442948 0.015337 12 1 0 1.061268 2.443063 0.015386 13 6 0 0.721306 -0.779108 1.438111 14 1 0 -0.261745 -1.182064 1.705802 15 1 0 1.410959 -1.141660 2.212975 16 6 0 0.721171 0.779148 1.438128 17 1 0 -0.261954 1.181924 1.705821 18 1 0 1.410767 1.141810 2.212991 19 8 0 -1.797925 1.148373 -0.231358 20 8 0 -1.797789 -1.148654 -0.231659 21 6 0 -2.415156 -0.000250 0.342224 22 1 0 -2.262908 -0.000390 1.429396 23 1 0 -3.488867 -0.000284 0.109918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386057 0.000000 3 C 2.399915 2.727999 0.000000 4 C 1.407056 2.399918 1.386056 0.000000 5 H 1.088259 2.150881 3.378608 2.164671 0.000000 6 H 2.164674 3.378611 2.150882 1.088259 2.488531 7 C 2.863772 2.305158 3.016652 3.186554 3.477131 8 H 2.886707 2.519095 3.704010 3.483723 3.158797 9 C 3.186494 3.016555 2.305320 2.863810 3.942541 10 H 3.483534 3.703819 2.519229 2.886645 4.086853 11 H 3.384894 3.809853 1.089017 2.140708 4.272216 12 H 2.140702 1.089017 3.809856 3.384894 2.468361 13 C 2.920153 2.558318 1.514629 2.516900 4.007406 14 H 3.844276 3.326094 2.148017 3.384114 4.925744 15 H 3.484502 3.276924 2.123430 2.988119 4.523075 16 C 2.516898 1.514628 2.558330 2.920167 3.490211 17 H 3.384114 2.148016 3.326103 3.844284 4.287204 18 H 2.988109 2.123430 3.276932 3.484514 3.843920 19 O 3.957738 2.995711 3.903959 4.346936 4.629716 20 O 4.346925 3.903961 2.995822 3.957756 5.210582 21 C 4.689084 3.842574 3.842580 4.689082 5.528665 22 H 4.898015 3.920880 3.920784 4.897974 5.834539 23 H 5.696490 4.854409 4.854447 5.696501 6.472360 6 7 8 9 10 6 H 0.000000 7 C 3.942643 0.000000 8 H 4.087111 1.076965 0.000000 9 C 3.477172 1.387747 2.215946 0.000000 10 H 3.158739 2.215954 2.702641 1.076965 0.000000 11 H 2.468373 3.753905 4.475419 2.703944 2.612251 12 H 4.272214 2.703746 2.612002 3.753777 4.475187 13 C 3.490216 3.199715 4.058562 2.841858 3.501545 14 H 4.287207 3.328075 4.337610 2.792119 3.525108 15 H 3.843934 4.277882 5.087278 3.889999 4.439545 16 C 4.007419 2.841723 3.501426 3.199734 4.058533 17 H 4.925752 2.791941 3.524910 3.328064 4.337573 18 H 4.523086 3.889846 4.439390 4.277906 5.087253 19 O 5.210635 1.392402 2.082071 2.264167 3.247030 20 O 4.629705 2.264173 3.246992 1.392395 2.082081 21 C 5.528663 2.263929 3.209183 2.263921 3.209214 22 H 5.834477 2.956761 3.947987 2.956739 3.947972 23 H 6.472379 3.053332 3.835960 3.053333 3.836032 11 12 13 14 15 11 H 0.000000 12 H 4.886011 0.000000 13 C 2.215513 3.538659 0.000000 14 H 2.489765 4.213006 1.095638 0.000000 15 H 2.577783 4.219231 1.098853 1.748370 0.000000 16 C 3.538669 2.215508 1.558256 2.210006 2.183047 17 H 4.213005 2.489771 2.210003 2.363988 2.907728 18 H 4.219247 2.577765 2.183053 2.907736 2.283469 19 O 4.597361 3.148347 3.584527 3.397554 4.638529 20 O 3.148446 4.597354 3.044755 2.472711 4.033900 21 C 4.261684 4.261704 3.412475 2.809485 4.409272 22 H 4.361018 4.361196 3.084155 2.340386 3.926041 23 H 5.165554 5.165521 4.482881 3.789164 5.452879 16 17 18 19 20 16 C 0.000000 17 H 1.095638 0.000000 18 H 1.098853 1.748377 0.000000 19 O 3.044562 2.472447 4.033681 0.000000 20 O 3.584657 3.397677 4.638681 2.297027 0.000000 21 C 3.412479 2.809486 4.409280 1.424537 1.424540 22 H 3.084232 2.340533 3.926134 2.072189 2.072184 23 H 4.482865 3.789128 5.452862 2.072479 2.072480 21 22 23 21 C 0.000000 22 H 1.097781 0.000000 23 H 1.098555 1.801110 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 2.103557 0.703465 -0.716519 2 6 0 1.183499 1.363992 0.082451 3 6 0 1.183546 -1.364007 0.082689 4 6 0 2.103573 -0.703591 -0.716406 5 1 0 2.648129 1.244144 -1.488149 6 1 0 2.648159 -1.244386 -1.487946 7 6 0 -0.747791 0.693862 -0.982817 8 1 0 -0.493696 1.351312 -1.797096 9 6 0 -0.747800 -0.693884 -0.982835 10 1 0 -0.493597 -1.351330 -1.797083 11 1 0 1.072342 -2.443021 -0.013856 12 1 0 1.072294 2.442990 -0.014271 13 6 0 0.771129 -0.779020 1.417532 14 1 0 -0.204264 -1.181877 1.712042 15 1 0 1.481686 -1.141549 2.173283 16 6 0 0.771108 0.779236 1.417401 17 1 0 -0.204301 1.182111 1.711837 18 1 0 1.481659 1.141920 2.173082 19 8 0 -1.792670 1.148491 -0.182615 20 8 0 -1.792709 -1.148536 -0.182696 21 6 0 -2.394070 -0.000031 0.407741 22 1 0 -2.212151 -0.000079 1.490344 23 1 0 -3.473732 -0.000007 0.204882 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097348 1.0248038 0.9593963 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.1176664565 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\y3com\exercise (2)\E2EXO631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000041 -0.005299 0.000019 Ang= 0.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488546454 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001323669 -0.000251019 -0.000003845 2 6 -0.000991857 0.000060944 -0.000511744 3 6 -0.000989283 -0.000057883 -0.000515379 4 6 0.001318799 0.000250939 0.000000823 5 1 0.000001682 -0.000008917 -0.000053453 6 1 0.000001528 0.000008949 -0.000053726 7 6 0.000534064 0.001378824 0.001108320 8 1 -0.000289440 -0.000357284 -0.000553490 9 6 0.000533073 -0.001379756 0.001110373 10 1 -0.000290445 0.000357175 -0.000551818 11 1 0.000296893 -0.000081812 0.000329017 12 1 0.000297771 0.000082160 0.000329855 13 6 0.000470873 0.000035980 0.000447262 14 1 0.000232471 -0.000223687 -0.000411320 15 1 -0.000005082 0.000012056 0.000041914 16 6 0.000471136 -0.000036768 0.000449001 17 1 0.000233932 0.000223639 -0.000410902 18 1 -0.000005155 -0.000012926 0.000041901 19 8 -0.001353987 -0.000041357 -0.000357904 20 8 -0.001352173 0.000041134 -0.000355758 21 6 -0.000131720 -0.000000915 -0.000641533 22 1 -0.000257005 0.000000932 0.000346647 23 1 -0.000049745 -0.000000410 0.000215759 ------------------------------------------------------------------- Cartesian Forces: Max 0.001379756 RMS 0.000543472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001014748 RMS 0.000249160 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04111 0.00052 0.00058 0.00209 0.00369 Eigenvalues --- 0.00736 0.01368 0.01421 0.01492 0.01528 Eigenvalues --- 0.01783 0.01977 0.02290 0.02353 0.02509 Eigenvalues --- 0.02902 0.03107 0.03311 0.03318 0.03726 Eigenvalues --- 0.04128 0.04286 0.04726 0.05036 0.05276 Eigenvalues --- 0.05293 0.05448 0.05471 0.06222 0.06463 Eigenvalues --- 0.08232 0.08347 0.08869 0.09355 0.11190 Eigenvalues --- 0.11771 0.12154 0.12715 0.15482 0.16226 Eigenvalues --- 0.16912 0.18887 0.23043 0.23906 0.25520 Eigenvalues --- 0.26043 0.27575 0.28250 0.29812 0.30384 Eigenvalues --- 0.30982 0.32070 0.33289 0.33978 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40706 0.40978 0.43200 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D63 1 0.55814 0.55805 0.17997 -0.17997 0.14543 D67 R13 D54 D56 D33 1 -0.14542 -0.13256 0.11201 -0.11196 0.10535 RFO step: Lambda0=3.113649285D-06 Lambda=-2.24283202D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00854899 RMS(Int)= 0.00007527 Iteration 2 RMS(Cart)= 0.00006723 RMS(Int)= 0.00004267 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61927 0.00101 0.00000 0.00047 0.00046 2.61973 R2 2.65895 -0.00008 0.00000 0.00189 0.00188 2.66083 R3 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R4 4.35612 0.00064 0.00000 0.02353 0.02356 4.37967 R5 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R6 2.86223 0.00009 0.00000 0.00074 0.00071 2.86294 R7 2.61927 0.00101 0.00000 0.00047 0.00046 2.61973 R8 4.35642 0.00064 0.00000 0.02328 0.02330 4.37973 R9 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R10 2.86223 0.00009 0.00000 0.00074 0.00071 2.86294 R11 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R12 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R13 2.62246 0.00089 0.00000 0.00197 0.00205 2.62451 R14 2.63126 0.00053 0.00000 0.00103 0.00109 2.63235 R15 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R16 2.63125 0.00053 0.00000 0.00104 0.00111 2.63235 R17 2.07046 0.00016 0.00000 -0.00019 -0.00024 2.07021 R18 2.07653 0.00002 0.00000 0.00012 0.00012 2.07666 R19 2.94468 -0.00003 0.00000 0.00035 0.00032 2.94500 R20 4.42269 0.00052 0.00000 0.00075 0.00074 4.42343 R21 2.07046 0.00016 0.00000 -0.00019 -0.00024 2.07021 R22 2.07653 0.00002 0.00000 0.00012 0.00012 2.07666 R23 4.42297 0.00052 0.00000 0.00048 0.00047 4.42343 R24 2.69198 -0.00013 0.00000 0.00080 0.00076 2.69275 R25 2.69199 -0.00013 0.00000 0.00079 0.00075 2.69274 R26 2.07451 0.00027 0.00000 0.00175 0.00178 2.07628 R27 2.07597 0.00000 0.00000 -0.00087 -0.00087 2.07510 A1 2.06748 -0.00011 0.00000 0.00026 0.00026 2.06774 A2 2.09916 0.00008 0.00000 0.00009 0.00009 2.09926 A3 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A4 1.72259 0.00058 0.00000 0.00436 0.00437 1.72697 A5 2.08146 -0.00005 0.00000 -0.00066 -0.00070 2.08076 A6 2.09995 -0.00011 0.00000 -0.00060 -0.00060 2.09935 A7 1.73294 0.00002 0.00000 0.00633 0.00632 1.73927 A8 1.63780 -0.00025 0.00000 -0.00364 -0.00366 1.63414 A9 2.01861 0.00000 0.00000 -0.00182 -0.00182 2.01680 A10 1.72250 0.00058 0.00000 0.00444 0.00445 1.72695 A11 2.08147 -0.00005 0.00000 -0.00068 -0.00071 2.08076 A12 2.09995 -0.00011 0.00000 -0.00061 -0.00061 2.09934 A13 1.73300 0.00002 0.00000 0.00631 0.00631 1.73931 A14 1.63780 -0.00025 0.00000 -0.00363 -0.00365 1.63415 A15 2.01862 0.00000 0.00000 -0.00184 -0.00183 2.01679 A16 2.06748 -0.00010 0.00000 0.00026 0.00026 2.06774 A17 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A18 2.09917 0.00007 0.00000 0.00009 0.00009 2.09926 A19 1.54506 0.00016 0.00000 -0.00004 -0.00008 1.54499 A20 1.86578 -0.00010 0.00000 -0.00146 -0.00147 1.86431 A21 1.84233 0.00054 0.00000 0.01945 0.01949 1.86182 A22 2.22743 -0.00024 0.00000 -0.00795 -0.00795 2.21949 A23 1.99571 0.00010 0.00000 -0.00076 -0.00082 1.99489 A24 1.90340 -0.00017 0.00000 -0.00079 -0.00090 1.90250 A25 1.86573 -0.00010 0.00000 -0.00142 -0.00143 1.86430 A26 1.54505 0.00016 0.00000 0.00001 -0.00003 1.54502 A27 1.84230 0.00054 0.00000 0.01948 0.01952 1.86182 A28 2.22745 -0.00024 0.00000 -0.00797 -0.00797 2.21948 A29 1.90342 -0.00017 0.00000 -0.00081 -0.00092 1.90250 A30 1.99574 0.00010 0.00000 -0.00079 -0.00085 1.99489 A31 1.91483 0.00000 0.00000 -0.00494 -0.00497 1.90987 A32 1.87825 -0.00003 0.00000 0.00159 0.00161 1.87986 A33 1.96725 0.00007 0.00000 0.00049 0.00050 1.96775 A34 1.84366 0.00003 0.00000 0.00029 0.00030 1.84396 A35 1.94733 -0.00006 0.00000 0.00251 0.00252 1.94985 A36 1.90708 0.00000 0.00000 0.00006 0.00004 1.90712 A37 2.15633 0.00021 0.00000 -0.00151 -0.00154 2.15479 A38 1.96724 0.00007 0.00000 0.00050 0.00051 1.96775 A39 1.91483 0.00000 0.00000 -0.00494 -0.00496 1.90987 A40 1.87825 -0.00003 0.00000 0.00160 0.00161 1.87986 A41 1.94733 -0.00006 0.00000 0.00252 0.00253 1.94985 A42 1.90709 0.00000 0.00000 0.00005 0.00004 1.90712 A43 1.84367 0.00003 0.00000 0.00028 0.00029 1.84396 A44 2.15623 0.00021 0.00000 -0.00142 -0.00145 2.15479 A45 1.86683 -0.00004 0.00000 -0.00115 -0.00136 1.86546 A46 1.86682 -0.00004 0.00000 -0.00114 -0.00135 1.86547 A47 1.87552 0.00038 0.00000 -0.00164 -0.00188 1.87365 A48 1.91640 -0.00023 0.00000 0.00258 0.00269 1.91909 A49 1.91598 -0.00005 0.00000 -0.00021 -0.00018 1.91580 A50 1.91639 -0.00023 0.00000 0.00259 0.00270 1.91909 A51 1.91598 -0.00005 0.00000 -0.00021 -0.00018 1.91580 A52 1.92301 0.00018 0.00000 -0.00304 -0.00310 1.91991 A53 1.05883 -0.00018 0.00000 0.00243 0.00242 1.06125 A54 1.80864 0.00013 0.00000 0.01400 0.01396 1.82260 A55 1.80849 0.00013 0.00000 0.01411 0.01407 1.82257 D1 -1.14025 0.00022 0.00000 0.00130 0.00131 -1.13894 D2 -2.98745 -0.00015 0.00000 -0.00875 -0.00874 -2.99619 D3 0.59927 0.00025 0.00000 -0.00047 -0.00048 0.59879 D4 1.75907 0.00012 0.00000 -0.00010 -0.00009 1.75898 D5 -0.08813 -0.00025 0.00000 -0.01014 -0.01014 -0.09827 D6 -2.78460 0.00015 0.00000 -0.00187 -0.00188 -2.78648 D7 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D8 2.90051 -0.00009 0.00000 -0.00128 -0.00128 2.89923 D9 -2.90053 0.00009 0.00000 0.00131 0.00131 -2.89922 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D11 -1.26485 0.00010 0.00000 0.00709 0.00710 -1.25775 D12 0.98802 -0.00011 0.00000 -0.00171 -0.00172 0.98631 D13 3.01311 -0.00010 0.00000 0.00593 0.00592 3.01902 D14 0.85988 0.00023 0.00000 0.00942 0.00945 0.86933 D15 3.11275 0.00001 0.00000 0.00062 0.00064 3.11339 D16 -1.14535 0.00002 0.00000 0.00827 0.00827 -1.13708 D17 2.89825 0.00018 0.00000 0.00776 0.00778 2.90602 D18 -1.13207 -0.00004 0.00000 -0.00104 -0.00103 -1.13310 D19 0.89301 -0.00003 0.00000 0.00660 0.00660 0.89961 D20 -0.56756 -0.00029 0.00000 0.00040 0.00040 -0.56715 D21 -2.74901 -0.00025 0.00000 0.00050 0.00051 -2.74850 D22 1.53640 -0.00027 0.00000 0.00185 0.00185 1.53824 D23 1.21973 0.00022 0.00000 0.00317 0.00318 1.22291 D24 -0.96172 0.00025 0.00000 0.00327 0.00329 -0.95844 D25 -2.95950 0.00023 0.00000 0.00461 0.00462 -2.95487 D26 3.00388 0.00011 0.00000 0.00812 0.00812 3.01200 D27 0.82242 0.00014 0.00000 0.00822 0.00823 0.83065 D28 -1.17535 0.00013 0.00000 0.00956 0.00956 -1.16579 D29 1.14023 -0.00022 0.00000 -0.00129 -0.00129 1.13893 D30 -1.75912 -0.00012 0.00000 0.00013 0.00012 -1.75899 D31 2.98743 0.00015 0.00000 0.00879 0.00878 2.99622 D32 0.08809 0.00025 0.00000 0.01020 0.01020 0.09829 D33 -0.59923 -0.00025 0.00000 0.00043 0.00043 -0.59879 D34 2.78461 -0.00015 0.00000 0.00184 0.00185 2.78647 D35 -0.98820 0.00011 0.00000 0.00185 0.00186 -0.98634 D36 1.26467 -0.00010 0.00000 -0.00695 -0.00695 1.25772 D37 -3.01326 0.00010 0.00000 -0.00580 -0.00579 -3.01905 D38 -3.11292 -0.00001 0.00000 -0.00048 -0.00050 -3.11343 D39 -0.86005 -0.00022 0.00000 -0.00929 -0.00931 -0.86936 D40 1.14520 -0.00002 0.00000 -0.00814 -0.00815 1.13705 D41 1.13188 0.00004 0.00000 0.00119 0.00118 1.13307 D42 -2.89843 -0.00017 0.00000 -0.00761 -0.00763 -2.90606 D43 -0.89318 0.00003 0.00000 -0.00647 -0.00646 -0.89964 D44 2.74901 0.00025 0.00000 -0.00048 -0.00048 2.74853 D45 -1.53642 0.00027 0.00000 -0.00181 -0.00181 -1.53822 D46 0.56754 0.00029 0.00000 -0.00036 -0.00036 0.56718 D47 0.96183 -0.00025 0.00000 -0.00334 -0.00336 0.95847 D48 2.95959 -0.00023 0.00000 -0.00467 -0.00468 2.95491 D49 -1.21964 -0.00022 0.00000 -0.00322 -0.00324 -1.22288 D50 -0.82238 -0.00014 0.00000 -0.00828 -0.00828 -0.83066 D51 1.17539 -0.00012 0.00000 -0.00961 -0.00961 1.16578 D52 -3.00385 -0.00011 0.00000 -0.00816 -0.00816 -3.01201 D53 0.00009 0.00000 0.00000 -0.00008 -0.00008 0.00002 D54 -1.77224 -0.00001 0.00000 0.00484 0.00486 -1.76738 D55 1.98403 0.00049 0.00000 0.02146 0.02147 2.00550 D56 1.77248 0.00001 0.00000 -0.00509 -0.00510 1.76738 D57 0.00015 0.00000 0.00000 -0.00016 -0.00016 -0.00002 D58 -2.52677 0.00050 0.00000 0.01645 0.01645 -2.51032 D59 -1.98389 -0.00049 0.00000 -0.02157 -0.02158 -2.00547 D60 2.52696 -0.00050 0.00000 -0.01665 -0.01664 2.51032 D61 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 D62 -1.92353 0.00006 0.00000 0.01603 0.01597 -1.90755 D63 2.69205 -0.00041 0.00000 0.00695 0.00691 2.69897 D64 0.07571 0.00013 0.00000 0.02383 0.02384 0.09955 D65 1.92339 -0.00006 0.00000 -0.01593 -0.01587 1.90752 D66 -0.07578 -0.00013 0.00000 -0.02378 -0.02379 -0.09957 D67 -2.69221 0.00041 0.00000 -0.00679 -0.00675 -2.69896 D68 -1.77454 -0.00016 0.00000 -0.00487 -0.00484 -1.77938 D69 2.48883 -0.00013 0.00000 -0.00450 -0.00448 2.48435 D70 0.41838 -0.00011 0.00000 -0.00609 -0.00606 0.41231 D71 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D72 2.16363 0.00000 0.00000 -0.00423 -0.00426 2.15938 D73 -2.08734 0.00000 0.00000 -0.00238 -0.00240 -2.08974 D74 -2.16363 0.00000 0.00000 0.00420 0.00423 -2.15940 D75 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D76 2.03221 0.00000 0.00000 0.00184 0.00185 2.03406 D77 2.08735 0.00000 0.00000 0.00234 0.00235 2.08971 D78 -2.03220 0.00000 0.00000 -0.00187 -0.00189 -2.03409 D79 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D80 -0.45307 0.00014 0.00000 0.00679 0.00677 -0.44630 D81 1.25989 0.00019 0.00000 0.01609 0.01610 1.27599 D82 1.77458 0.00016 0.00000 0.00485 0.00481 1.77940 D83 -0.41831 0.00011 0.00000 0.00604 0.00602 -0.41229 D84 -2.48878 0.00013 0.00000 0.00447 0.00445 -2.48433 D85 0.45303 -0.00014 0.00000 -0.00677 -0.00674 0.44629 D86 -1.26018 -0.00019 0.00000 -0.01587 -0.01588 -1.27606 D87 -0.12118 -0.00025 0.00000 -0.03811 -0.03813 -0.15931 D88 1.96248 -0.00043 0.00000 -0.03451 -0.03447 1.92801 D89 -2.20411 -0.00038 0.00000 -0.03677 -0.03671 -2.24082 D90 0.12121 0.00025 0.00000 0.03809 0.03812 0.15932 D91 -1.96246 0.00043 0.00000 0.03450 0.03446 -1.92800 D92 2.20413 0.00038 0.00000 0.03675 0.03670 2.24083 D93 -1.57557 -0.00002 0.00000 -0.00396 -0.00395 -1.57952 D94 -0.48270 -0.00017 0.00000 0.00271 0.00285 -0.47985 D95 0.48289 0.00017 0.00000 -0.00287 -0.00300 0.47989 D96 1.57576 0.00002 0.00000 0.00380 0.00380 1.57956 D97 2.59525 0.00007 0.00000 -0.00341 -0.00347 2.59177 D98 -2.59506 -0.00007 0.00000 0.00326 0.00333 -2.59174 Item Value Threshold Converged? Maximum Force 0.001015 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043295 0.001800 NO RMS Displacement 0.008535 0.001200 NO Predicted change in Energy=-1.124286D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118960 0.704206 -0.656183 2 6 0 1.176558 1.365012 0.116505 3 6 0 1.176780 -1.364851 0.116418 4 6 0 2.119075 -0.703845 -0.656228 5 1 0 2.684393 1.244436 -1.413059 6 1 0 2.684602 -1.243935 -1.413134 7 6 0 -0.740027 0.694398 -1.000796 8 1 0 -0.460924 1.345285 -1.812559 9 6 0 -0.739918 -0.694435 -1.000865 10 1 0 -0.460723 -1.345192 -1.812703 11 1 0 1.074904 -2.445021 0.021926 12 1 0 1.074487 2.445169 0.022065 13 6 0 0.726569 -0.779208 1.439132 14 1 0 -0.256787 -1.184690 1.701308 15 1 0 1.413599 -1.141840 2.216379 16 6 0 0.726432 0.779216 1.439179 17 1 0 -0.256998 1.184511 1.701365 18 1 0 1.413385 1.141923 2.216457 19 8 0 -1.820835 1.147908 -0.248082 20 8 0 -1.820665 -1.148184 -0.248209 21 6 0 -2.426958 -0.000216 0.339184 22 1 0 -2.256744 -0.000265 1.424641 23 1 0 -3.504546 -0.000284 0.127957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386302 0.000000 3 C 2.401169 2.729863 0.000000 4 C 1.408051 2.401171 1.386301 0.000000 5 H 1.088313 2.151203 3.379434 2.165220 0.000000 6 H 2.165220 3.379437 2.151204 1.088313 2.488371 7 C 2.879697 2.317624 3.027015 3.201292 3.492729 8 H 2.898963 2.530420 3.707811 3.491766 3.172190 9 C 3.201278 3.026998 2.317651 2.879705 3.956644 10 H 3.491753 3.707794 2.530477 2.898986 4.093611 11 H 3.386372 3.812562 1.089071 2.140533 4.273375 12 H 2.140536 1.089071 3.812560 3.386374 2.468428 13 C 2.920551 2.559202 1.515005 2.517000 4.007893 14 H 3.843158 3.326719 2.144633 3.381407 4.924478 15 H 3.486693 3.278713 2.125006 2.990218 4.525710 16 C 2.517002 1.515003 2.559205 2.920557 3.490745 17 H 3.381406 2.144632 3.326714 3.843158 4.284275 18 H 2.990233 2.125007 3.278728 3.486715 3.846994 19 O 3.985650 3.027280 3.928424 4.372467 4.654415 20 O 4.372463 3.928424 3.027305 3.985658 5.232309 21 C 4.706627 3.859891 3.859894 4.706629 5.544856 22 H 4.896212 3.919536 3.919519 4.896206 5.832380 23 H 5.721450 4.876156 4.876165 5.721456 6.498232 6 7 8 9 10 6 H 0.000000 7 C 3.956670 0.000000 8 H 4.093645 1.077271 0.000000 9 C 3.492742 1.388833 2.212949 0.000000 10 H 3.172220 2.212946 2.690477 1.077272 0.000000 11 H 2.468427 3.767742 4.482245 2.721071 2.633180 12 H 4.273377 2.721011 2.633073 3.767699 4.482195 13 C 3.490743 3.205568 4.061664 2.848044 3.507768 14 H 4.284277 3.326538 4.334710 2.788459 3.523581 15 H 3.846978 4.284866 5.092344 3.897237 4.448363 16 C 4.007900 2.848012 3.507713 3.205564 4.061672 17 H 4.924477 2.788405 3.523507 3.326514 4.334695 18 H 4.525731 3.897201 4.448299 4.284867 5.092362 19 O 5.232325 1.392981 2.082284 2.264795 3.242452 20 O 4.654423 2.264790 3.242449 1.392980 2.082282 21 C 5.544863 2.263575 3.210243 2.263576 3.210242 22 H 5.832374 2.943761 3.938901 2.943758 3.938897 23 H 6.498244 3.065816 3.852245 3.065820 3.852245 11 12 13 14 15 11 H 0.000000 12 H 4.890190 0.000000 13 C 2.214666 3.539171 0.000000 14 H 2.486395 4.215213 1.095510 0.000000 15 H 2.574611 4.218606 1.098919 1.748520 0.000000 16 C 3.539173 2.214667 1.558425 2.211868 2.183276 17 H 4.215209 2.486395 2.211869 2.369201 2.909990 18 H 4.218614 2.574618 2.183276 2.909979 2.283762 19 O 4.622483 3.184141 3.612442 3.418681 4.666698 20 O 3.184192 4.622460 3.077607 2.499533 4.066287 21 C 4.282612 4.282591 3.429497 2.822765 4.424595 22 H 4.363980 4.363997 3.083362 2.340776 3.924469 23 H 5.192238 5.192205 4.497581 3.798182 5.463771 16 17 18 19 20 16 C 0.000000 17 H 1.095510 0.000000 18 H 1.098919 1.748518 0.000000 19 O 3.077556 2.499454 4.066223 0.000000 20 O 3.612458 3.418678 4.666717 2.296092 0.000000 21 C 3.429486 2.822737 4.424576 1.424940 1.424939 22 H 3.083366 2.340781 3.924464 2.075167 2.075164 23 H 4.497566 3.798146 5.463745 2.072349 2.072348 21 22 23 21 C 0.000000 22 H 1.098722 0.000000 23 H 1.098094 1.799555 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 2.110568 0.704016 -0.723655 2 6 0 1.194035 1.364932 0.079458 3 6 0 1.194049 -1.364931 0.079502 4 6 0 2.110576 -0.704035 -0.723633 5 1 0 2.650943 1.244167 -1.498676 6 1 0 2.650962 -1.244204 -1.498633 7 6 0 -0.758174 0.694411 -0.974421 8 1 0 -0.505766 1.345238 -1.794926 9 6 0 -0.758172 -0.694422 -0.974424 10 1 0 -0.505772 -1.345239 -1.794940 11 1 0 1.089050 -2.445098 -0.011548 12 1 0 1.089006 2.445092 -0.011642 13 6 0 0.787456 -0.779191 1.416225 14 1 0 -0.186814 -1.184584 1.710496 15 1 0 1.499552 -1.141837 2.170565 16 6 0 0.787438 0.779234 1.416197 17 1 0 -0.186845 1.184617 1.710440 18 1 0 1.499513 1.141925 2.170536 19 8 0 -1.813709 1.148041 -0.186727 20 8 0 -1.813716 -1.148051 -0.186743 21 6 0 -2.400355 -0.000009 0.420138 22 1 0 -2.194672 -0.000019 1.499436 23 1 0 -3.484283 -0.000005 0.244327 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093571 1.0139445 0.9497339 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.6371715301 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: "H:\y3com\exercise (2)\E2EXO631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000020 -0.002104 0.000001 Ang= -0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488665620 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039745 0.000065554 0.000006834 2 6 0.000352017 -0.000045652 -0.000026153 3 6 0.000353175 0.000045236 -0.000025269 4 6 -0.000040282 -0.000064462 0.000007113 5 1 0.000015981 0.000007337 0.000024796 6 1 0.000015860 -0.000007356 0.000024611 7 6 -0.000282013 -0.000245167 0.000053448 8 1 0.000050558 0.000006591 0.000045737 9 6 -0.000283626 0.000246004 0.000053297 10 1 0.000052048 -0.000006865 0.000046804 11 1 -0.000035512 0.000006185 0.000011153 12 1 -0.000034099 -0.000006031 0.000012110 13 6 -0.000001174 0.000014059 0.000013631 14 1 -0.000009326 0.000089021 0.000076718 15 1 0.000023356 0.000003310 -0.000048252 16 6 -0.000000410 -0.000013930 0.000015020 17 1 -0.000009112 -0.000089169 0.000076472 18 1 0.000023662 -0.000003473 -0.000048253 19 8 -0.000161966 -0.000157258 0.000206044 20 8 -0.000162615 0.000155812 0.000207251 21 6 -0.000089429 -0.000000154 -0.000595563 22 1 0.000193135 0.000000369 -0.000108979 23 1 0.000069517 0.000000038 -0.000028568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000595563 RMS 0.000132171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000320126 RMS 0.000061584 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04202 0.00052 0.00117 0.00209 0.00369 Eigenvalues --- 0.00704 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01823 0.01976 0.02289 0.02364 0.02508 Eigenvalues --- 0.02904 0.03107 0.03306 0.03318 0.03726 Eigenvalues --- 0.04102 0.04285 0.04725 0.05028 0.05274 Eigenvalues --- 0.05284 0.05447 0.05485 0.06209 0.06462 Eigenvalues --- 0.08226 0.08325 0.08866 0.09322 0.11185 Eigenvalues --- 0.11770 0.12150 0.12712 0.15476 0.16218 Eigenvalues --- 0.16905 0.18873 0.22982 0.23903 0.25514 Eigenvalues --- 0.26025 0.27569 0.28223 0.29809 0.30384 Eigenvalues --- 0.30981 0.32066 0.33283 0.33972 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40704 0.40970 0.43201 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56352 0.56331 -0.17297 0.17290 0.14699 D67 R13 D56 D54 D33 1 -0.14693 -0.13293 -0.11389 0.11386 0.10519 RFO step: Lambda0=2.383593925D-06 Lambda=-7.90904464D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00186196 RMS(Int)= 0.00000310 Iteration 2 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61973 -0.00006 0.00000 0.00043 0.00043 2.62016 R2 2.66083 0.00001 0.00000 -0.00049 -0.00049 2.66034 R3 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R4 4.37967 0.00024 0.00000 -0.00242 -0.00242 4.37726 R5 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R6 2.86294 -0.00004 0.00000 0.00027 0.00027 2.86321 R7 2.61973 -0.00006 0.00000 0.00043 0.00043 2.62015 R8 4.37973 0.00023 0.00000 -0.00236 -0.00236 4.37737 R9 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R10 2.86294 -0.00004 0.00000 0.00026 0.00026 2.86321 R11 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R12 2.03575 -0.00002 0.00000 0.00002 0.00002 2.03577 R13 2.62451 -0.00016 0.00000 0.00067 0.00068 2.62519 R14 2.63235 -0.00001 0.00000 -0.00017 -0.00017 2.63219 R15 2.03575 -0.00002 0.00000 0.00002 0.00002 2.03577 R16 2.63235 -0.00001 0.00000 -0.00017 -0.00017 2.63218 R17 2.07021 0.00002 0.00000 0.00003 0.00003 2.07024 R18 2.07666 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R19 2.94500 -0.00013 0.00000 -0.00043 -0.00044 2.94456 R20 4.42343 0.00003 0.00000 0.01176 0.01176 4.43519 R21 2.07021 0.00002 0.00000 0.00003 0.00003 2.07024 R22 2.07666 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R23 4.42343 0.00003 0.00000 0.01171 0.01171 4.43515 R24 2.69275 -0.00032 0.00000 -0.00112 -0.00112 2.69163 R25 2.69274 -0.00032 0.00000 -0.00111 -0.00111 2.69163 R26 2.07628 0.00007 0.00000 -0.00014 -0.00014 2.07615 R27 2.07510 -0.00006 0.00000 -0.00016 -0.00016 2.07493 A1 2.06774 -0.00002 0.00000 -0.00022 -0.00023 2.06752 A2 2.09926 0.00001 0.00000 0.00009 0.00009 2.09935 A3 2.09016 0.00002 0.00000 0.00030 0.00030 2.09046 A4 1.72697 0.00007 0.00000 0.00046 0.00046 1.72743 A5 2.08076 -0.00001 0.00000 -0.00005 -0.00005 2.08071 A6 2.09935 0.00002 0.00000 -0.00033 -0.00033 2.09901 A7 1.73927 -0.00002 0.00000 0.00048 0.00048 1.73975 A8 1.63414 -0.00006 0.00000 0.00085 0.00085 1.63500 A9 2.01680 -0.00001 0.00000 -0.00041 -0.00041 2.01638 A10 1.72695 0.00007 0.00000 0.00046 0.00046 1.72741 A11 2.08076 -0.00001 0.00000 -0.00004 -0.00004 2.08071 A12 2.09934 0.00002 0.00000 -0.00032 -0.00032 2.09902 A13 1.73931 -0.00002 0.00000 0.00046 0.00046 1.73976 A14 1.63415 -0.00006 0.00000 0.00082 0.00082 1.63498 A15 2.01679 -0.00001 0.00000 -0.00040 -0.00040 2.01639 A16 2.06774 -0.00002 0.00000 -0.00022 -0.00022 2.06752 A17 2.09016 0.00002 0.00000 0.00029 0.00029 2.09046 A18 2.09926 0.00001 0.00000 0.00009 0.00009 2.09934 A19 1.54499 -0.00007 0.00000 -0.00030 -0.00030 1.54469 A20 1.86431 -0.00002 0.00000 -0.00004 -0.00004 1.86427 A21 1.86182 0.00011 0.00000 0.00300 0.00300 1.86482 A22 2.21949 0.00003 0.00000 -0.00103 -0.00103 2.21846 A23 1.99489 -0.00001 0.00000 -0.00016 -0.00016 1.99473 A24 1.90250 -0.00002 0.00000 -0.00026 -0.00027 1.90224 A25 1.86430 -0.00001 0.00000 -0.00006 -0.00006 1.86424 A26 1.54502 -0.00007 0.00000 -0.00034 -0.00034 1.54467 A27 1.86182 0.00011 0.00000 0.00300 0.00300 1.86482 A28 2.21948 0.00003 0.00000 -0.00100 -0.00101 2.21847 A29 1.90250 -0.00002 0.00000 -0.00025 -0.00026 1.90224 A30 1.99489 -0.00001 0.00000 -0.00015 -0.00015 1.99473 A31 1.90987 0.00000 0.00000 0.00061 0.00061 1.91048 A32 1.87986 -0.00001 0.00000 -0.00020 -0.00020 1.87966 A33 1.96775 0.00000 0.00000 -0.00017 -0.00017 1.96759 A34 1.84396 0.00003 0.00000 0.00036 0.00036 1.84432 A35 1.94985 -0.00001 0.00000 -0.00081 -0.00082 1.94903 A36 1.90712 -0.00001 0.00000 0.00026 0.00026 1.90739 A37 2.15479 0.00002 0.00000 0.00106 0.00105 2.15584 A38 1.96775 0.00000 0.00000 -0.00016 -0.00016 1.96759 A39 1.90987 0.00000 0.00000 0.00061 0.00061 1.91048 A40 1.87986 -0.00001 0.00000 -0.00021 -0.00021 1.87965 A41 1.94985 -0.00001 0.00000 -0.00082 -0.00082 1.94903 A42 1.90712 -0.00001 0.00000 0.00026 0.00026 1.90739 A43 1.84396 0.00003 0.00000 0.00037 0.00037 1.84432 A44 2.15479 0.00002 0.00000 0.00107 0.00106 2.15585 A45 1.86546 -0.00006 0.00000 -0.00001 0.00000 1.86546 A46 1.86547 -0.00006 0.00000 -0.00001 -0.00001 1.86546 A47 1.87365 0.00017 0.00000 0.00067 0.00067 1.87431 A48 1.91909 -0.00013 0.00000 -0.00110 -0.00110 1.91799 A49 1.91580 -0.00001 0.00000 0.00037 0.00037 1.91617 A50 1.91909 -0.00013 0.00000 -0.00110 -0.00110 1.91799 A51 1.91580 -0.00001 0.00000 0.00037 0.00037 1.91617 A52 1.91991 0.00011 0.00000 0.00077 0.00078 1.92068 A53 1.06125 -0.00005 0.00000 -0.00404 -0.00404 1.05721 A54 1.82260 0.00011 0.00000 0.00103 0.00103 1.82363 A55 1.82257 0.00011 0.00000 0.00107 0.00107 1.82363 D1 -1.13894 0.00002 0.00000 0.00016 0.00016 -1.13879 D2 -2.99619 0.00000 0.00000 -0.00069 -0.00069 -2.99688 D3 0.59879 -0.00001 0.00000 0.00137 0.00137 0.60016 D4 1.75898 0.00003 0.00000 0.00094 0.00094 1.75992 D5 -0.09827 0.00001 0.00000 0.00010 0.00010 -0.09818 D6 -2.78648 0.00000 0.00000 0.00215 0.00215 -2.78433 D7 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D8 2.89923 0.00001 0.00000 0.00075 0.00075 2.89998 D9 -2.89922 -0.00001 0.00000 -0.00076 -0.00076 -2.89999 D10 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.25775 0.00000 0.00000 0.00128 0.00128 -1.25647 D12 0.98631 0.00000 0.00000 0.00007 0.00007 0.98638 D13 3.01902 0.00002 0.00000 0.00121 0.00121 3.02023 D14 0.86933 0.00001 0.00000 0.00151 0.00151 0.87084 D15 3.11339 0.00001 0.00000 0.00030 0.00030 3.11369 D16 -1.13708 0.00003 0.00000 0.00144 0.00144 -1.13564 D17 2.90602 -0.00002 0.00000 0.00135 0.00135 2.90737 D18 -1.13310 -0.00002 0.00000 0.00014 0.00014 -1.13296 D19 0.89961 0.00000 0.00000 0.00128 0.00128 0.90089 D20 -0.56715 0.00000 0.00000 -0.00132 -0.00132 -0.56848 D21 -2.74850 0.00001 0.00000 -0.00060 -0.00060 -2.74910 D22 1.53824 -0.00002 0.00000 -0.00123 -0.00123 1.53701 D23 1.22291 0.00005 0.00000 -0.00032 -0.00032 1.22259 D24 -0.95844 0.00006 0.00000 0.00040 0.00040 -0.95803 D25 -2.95487 0.00003 0.00000 -0.00023 -0.00023 -2.95511 D26 3.01200 -0.00001 0.00000 0.00057 0.00057 3.01257 D27 0.83065 0.00001 0.00000 0.00129 0.00130 0.83194 D28 -1.16579 -0.00002 0.00000 0.00066 0.00066 -1.16513 D29 1.13893 -0.00002 0.00000 -0.00016 -0.00016 1.13877 D30 -1.75899 -0.00003 0.00000 -0.00095 -0.00095 -1.75994 D31 2.99622 0.00000 0.00000 0.00066 0.00066 2.99687 D32 0.09829 -0.00001 0.00000 -0.00013 -0.00013 0.09816 D33 -0.59879 0.00001 0.00000 -0.00134 -0.00134 -0.60013 D34 2.78647 0.00000 0.00000 -0.00213 -0.00213 2.78434 D35 -0.98634 0.00000 0.00000 -0.00003 -0.00003 -0.98637 D36 1.25772 0.00000 0.00000 -0.00124 -0.00124 1.25648 D37 -3.01905 -0.00002 0.00000 -0.00117 -0.00117 -3.02022 D38 -3.11343 -0.00001 0.00000 -0.00026 -0.00026 -3.11368 D39 -0.86936 -0.00001 0.00000 -0.00146 -0.00146 -0.87083 D40 1.13705 -0.00003 0.00000 -0.00140 -0.00140 1.13565 D41 1.13307 0.00002 0.00000 -0.00010 -0.00010 1.13297 D42 -2.90606 0.00002 0.00000 -0.00130 -0.00130 -2.90736 D43 -0.89964 0.00000 0.00000 -0.00124 -0.00124 -0.90088 D44 2.74853 -0.00001 0.00000 0.00055 0.00054 2.74907 D45 -1.53822 0.00002 0.00000 0.00118 0.00118 -1.53704 D46 0.56718 0.00000 0.00000 0.00127 0.00127 0.56844 D47 0.95847 -0.00006 0.00000 -0.00043 -0.00044 0.95804 D48 2.95491 -0.00003 0.00000 0.00020 0.00020 2.95511 D49 -1.22288 -0.00005 0.00000 0.00029 0.00029 -1.22259 D50 -0.83066 -0.00001 0.00000 -0.00129 -0.00129 -0.83195 D51 1.16578 0.00002 0.00000 -0.00066 -0.00066 1.16512 D52 -3.01201 0.00001 0.00000 -0.00057 -0.00057 -3.01257 D53 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D54 -1.76738 0.00010 0.00000 0.00095 0.00095 -1.76643 D55 2.00550 0.00011 0.00000 0.00333 0.00333 2.00883 D56 1.76738 -0.00010 0.00000 -0.00092 -0.00092 1.76646 D57 -0.00002 0.00000 0.00000 0.00005 0.00005 0.00003 D58 -2.51032 0.00001 0.00000 0.00243 0.00243 -2.50789 D59 -2.00547 -0.00011 0.00000 -0.00337 -0.00337 -2.00884 D60 2.51032 -0.00001 0.00000 -0.00241 -0.00241 2.50791 D61 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D62 -1.90755 -0.00008 0.00000 -0.00184 -0.00184 -1.90939 D63 2.69897 -0.00004 0.00000 -0.00290 -0.00290 2.69606 D64 0.09955 -0.00005 0.00000 -0.00045 -0.00045 0.09909 D65 1.90752 0.00008 0.00000 0.00186 0.00186 1.90938 D66 -0.09957 0.00005 0.00000 0.00049 0.00049 -0.09908 D67 -2.69896 0.00004 0.00000 0.00287 0.00287 -2.69609 D68 -1.77938 0.00005 0.00000 0.00535 0.00535 -1.77403 D69 2.48435 0.00004 0.00000 0.00510 0.00510 2.48945 D70 0.41231 0.00004 0.00000 0.00500 0.00500 0.41731 D71 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D72 2.15938 -0.00001 0.00000 0.00008 0.00009 2.15946 D73 -2.08974 0.00001 0.00000 0.00022 0.00022 -2.08952 D74 -2.15940 0.00001 0.00000 -0.00002 -0.00002 -2.15943 D75 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D76 2.03406 0.00002 0.00000 0.00016 0.00016 2.03422 D77 2.08971 -0.00001 0.00000 -0.00015 -0.00015 2.08956 D78 -2.03409 -0.00002 0.00000 -0.00010 -0.00010 -2.03418 D79 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 D80 -0.44630 -0.00004 0.00000 -0.00508 -0.00508 -0.45138 D81 1.27599 0.00002 0.00000 -0.00509 -0.00509 1.27090 D82 1.77940 -0.00005 0.00000 -0.00541 -0.00541 1.77399 D83 -0.41229 -0.00004 0.00000 -0.00506 -0.00506 -0.41735 D84 -2.48433 -0.00004 0.00000 -0.00516 -0.00516 -2.48949 D85 0.44629 0.00004 0.00000 0.00511 0.00510 0.45139 D86 -1.27606 -0.00002 0.00000 0.00518 0.00518 -1.27088 D87 -0.15931 0.00006 0.00000 0.00067 0.00067 -0.15865 D88 1.92801 -0.00007 0.00000 -0.00088 -0.00088 1.92712 D89 -2.24082 -0.00002 0.00000 -0.00038 -0.00038 -2.24120 D90 0.15932 -0.00006 0.00000 -0.00068 -0.00068 0.15864 D91 -1.92800 0.00007 0.00000 0.00087 0.00087 -1.92713 D92 2.24083 0.00002 0.00000 0.00037 0.00037 2.24120 D93 -1.57952 -0.00001 0.00000 0.00218 0.00218 -1.57734 D94 -0.47985 -0.00003 0.00000 -0.00171 -0.00171 -0.48155 D95 0.47989 0.00003 0.00000 0.00167 0.00167 0.48156 D96 1.57956 0.00001 0.00000 -0.00222 -0.00222 1.57734 D97 2.59177 0.00001 0.00000 0.00193 0.00192 2.59370 D98 -2.59174 -0.00001 0.00000 -0.00196 -0.00196 -2.59370 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009835 0.001800 NO RMS Displacement 0.001861 0.001200 NO Predicted change in Energy=-2.762644D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118718 0.704085 -0.656946 2 6 0 1.176387 1.364718 0.116383 3 6 0 1.176641 -1.364560 0.116300 4 6 0 2.118842 -0.703704 -0.656992 5 1 0 2.684279 1.244593 -1.413512 6 1 0 2.684500 -1.244063 -1.413593 7 6 0 -0.740139 0.694572 -0.998643 8 1 0 -0.460786 1.344577 -1.811044 9 6 0 -0.740043 -0.694619 -0.998701 10 1 0 -0.460576 -1.344528 -1.811140 11 1 0 1.075005 -2.444812 0.022421 12 1 0 1.074562 2.444960 0.022582 13 6 0 0.728666 -0.779101 1.440013 14 1 0 -0.254552 -1.183752 1.704042 15 1 0 1.417100 -1.141997 2.215835 16 6 0 0.728534 0.779092 1.440065 17 1 0 -0.254747 1.183559 1.704140 18 1 0 1.416922 1.142053 2.215898 19 8 0 -1.822839 1.147719 -0.248598 20 8 0 -1.822668 -1.147985 -0.248688 21 6 0 -2.430291 -0.000201 0.336255 22 1 0 -2.261556 -0.000231 1.421870 23 1 0 -3.507341 -0.000274 0.122752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386529 0.000000 3 C 2.400981 2.729278 0.000000 4 C 1.407789 2.400980 1.386526 0.000000 5 H 1.088301 2.151452 3.379494 2.165157 0.000000 6 H 2.165157 3.379493 2.151449 1.088302 2.488656 7 C 2.879220 2.316345 3.026081 3.200886 3.493033 8 H 2.897587 2.528975 3.706109 3.490240 3.171665 9 C 3.200888 3.026052 2.316404 2.879248 3.957094 10 H 3.490234 3.706077 2.529012 2.897604 4.092892 11 H 3.386212 3.812038 1.089077 2.140714 4.273568 12 H 2.140716 1.089077 3.812039 3.386211 2.468690 13 C 2.920501 2.558987 1.515143 2.517083 4.007788 14 H 3.843255 3.326102 2.145211 3.382001 4.924707 15 H 3.486138 3.278607 2.124948 2.989595 4.524789 16 C 2.517081 1.515145 2.558984 2.920495 3.490635 17 H 3.382006 2.145213 3.326111 3.843258 4.285015 18 H 2.989576 2.124946 3.278590 3.486116 3.845689 19 O 3.987409 3.029135 3.929577 4.373946 4.656235 20 O 4.373942 3.929541 3.029187 3.987431 5.233911 21 C 4.709135 3.862574 3.862617 4.709147 5.547073 22 H 4.899422 3.922606 3.922640 4.899431 5.835260 23 H 5.723337 4.878581 4.878627 5.723351 6.499689 6 7 8 9 10 6 H 0.000000 7 C 3.957100 0.000000 8 H 4.092902 1.077284 0.000000 9 C 3.493067 1.389190 2.212737 0.000000 10 H 3.171694 2.212744 2.689105 1.077284 0.000000 11 H 2.468686 3.767367 4.481041 2.720344 2.632600 12 H 4.273568 2.720275 2.632550 3.767329 4.481004 13 C 3.490636 3.205642 4.061302 2.848082 3.507705 14 H 4.285010 3.326921 4.334837 2.789225 3.524883 15 H 3.845707 4.284803 5.091686 3.897006 4.447832 16 C 4.007783 2.848059 3.507701 3.205639 4.061290 17 H 4.924711 2.789220 3.524897 3.326923 4.334833 18 H 4.524765 3.896976 4.447815 4.284800 5.091671 19 O 5.233922 1.392893 2.082110 2.264798 3.241696 20 O 4.656265 2.264800 3.241690 1.392889 2.082110 21 C 5.547094 2.263023 3.209092 2.263021 3.209096 22 H 5.835275 2.942166 3.937387 2.942166 3.937387 23 H 6.499713 3.065574 3.850934 3.065569 3.850939 11 12 13 14 15 11 H 0.000000 12 H 4.889772 0.000000 13 C 2.214523 3.538831 0.000000 14 H 2.487135 4.214428 1.095523 0.000000 15 H 2.573989 4.218288 1.098879 1.748741 0.000000 16 C 3.538830 2.214522 1.558193 2.211086 2.183238 17 H 4.214439 2.487134 2.211085 2.367311 2.909487 18 H 4.218275 2.573987 2.183238 2.909500 2.284050 19 O 4.623552 3.186112 3.615829 3.421708 4.670486 20 O 3.186185 4.623504 3.081735 2.504680 4.070628 21 C 4.285058 4.284997 3.435692 2.829396 4.431585 22 H 4.366586 4.366537 3.090047 2.347000 3.932750 23 H 5.194587 5.194520 4.503943 3.805488 5.471256 16 17 18 19 20 16 C 0.000000 17 H 1.095523 0.000000 18 H 1.098879 1.748742 0.000000 19 O 3.081716 2.504672 4.070605 0.000000 20 O 3.615819 3.421697 4.670482 2.295704 0.000000 21 C 3.435676 2.829379 4.431574 1.424349 1.424350 22 H 3.090034 2.346980 3.932746 2.073818 2.073819 23 H 4.503927 3.805471 5.471246 2.072036 2.072035 21 22 23 21 C 0.000000 22 H 1.098650 0.000000 23 H 1.098007 1.799913 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 2.110185 0.703927 -0.725752 2 6 0 1.194258 1.364639 0.078611 3 6 0 1.194313 -1.364640 0.078563 4 6 0 2.110207 -0.703862 -0.725779 5 1 0 2.650198 1.244385 -1.500795 6 1 0 2.650239 -1.244272 -1.500843 7 6 0 -0.758491 0.694614 -0.971766 8 1 0 -0.506383 1.344589 -1.793056 9 6 0 -0.758496 -0.694576 -0.971806 10 1 0 -0.506368 -1.344516 -1.793115 11 1 0 1.089522 -2.444886 -0.011850 12 1 0 1.089433 2.444886 -0.011754 13 6 0 0.790845 -0.779130 1.416491 14 1 0 -0.183034 -1.183707 1.713221 15 1 0 1.504783 -1.142065 2.168892 16 6 0 0.790826 0.779063 1.416523 17 1 0 -0.183058 1.183604 1.713287 18 1 0 1.504770 1.141985 2.168923 19 8 0 -1.815502 1.147850 -0.185983 20 8 0 -1.815498 -1.147855 -0.186042 21 6 0 -2.403162 -0.000018 0.418851 22 1 0 -2.198259 -0.000046 1.498225 23 1 0 -3.486742 -0.000017 0.241444 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100688 1.0129537 0.9488495 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5598652062 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: "H:\y3com\exercise (2)\E2EXO631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000017 -0.000344 -0.000002 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668692 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033304 0.000052966 0.000005182 2 6 0.000104278 -0.000010483 0.000023159 3 6 0.000103584 0.000009917 0.000022957 4 6 -0.000032741 -0.000052664 0.000004992 5 1 0.000004770 0.000004426 0.000007984 6 1 0.000004745 -0.000004378 0.000007981 7 6 -0.000054378 -0.000130911 -0.000035019 8 1 0.000023139 0.000017832 0.000031830 9 6 -0.000053601 0.000130874 -0.000033958 10 1 0.000023398 -0.000017893 0.000031822 11 1 -0.000028348 0.000005859 -0.000014179 12 1 -0.000028195 -0.000005805 -0.000014045 13 6 -0.000006403 -0.000002214 -0.000036095 14 1 0.000002942 0.000010027 0.000046810 15 1 0.000012026 -0.000000323 -0.000006346 16 6 -0.000006337 0.000002513 -0.000035882 17 1 0.000003103 -0.000010019 0.000046789 18 1 0.000012062 0.000000339 -0.000006308 19 8 0.000012305 0.000070005 -0.000020651 20 8 0.000012271 -0.000070055 -0.000020590 21 6 -0.000095196 0.000000010 -0.000002379 22 1 0.000016879 -0.000000115 0.000010753 23 1 0.000003000 0.000000093 -0.000014805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130911 RMS 0.000039470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049853 RMS 0.000012893 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04020 0.00052 0.00103 0.00209 0.00369 Eigenvalues --- 0.00462 0.01368 0.01440 0.01478 0.01492 Eigenvalues --- 0.01812 0.01976 0.02289 0.02358 0.02508 Eigenvalues --- 0.02905 0.03107 0.03310 0.03318 0.03726 Eigenvalues --- 0.04103 0.04285 0.04725 0.05000 0.05274 Eigenvalues --- 0.05287 0.05447 0.05479 0.06161 0.06462 Eigenvalues --- 0.08225 0.08321 0.08874 0.09330 0.11184 Eigenvalues --- 0.11770 0.12150 0.12713 0.15476 0.16190 Eigenvalues --- 0.16905 0.18890 0.23026 0.23904 0.25515 Eigenvalues --- 0.26022 0.27566 0.28223 0.29801 0.30384 Eigenvalues --- 0.30980 0.32064 0.33287 0.33983 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40704 0.40977 0.43195 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D63 1 0.56677 0.56669 -0.16917 0.16914 0.14588 D67 R13 D54 D56 D33 1 -0.14588 -0.13202 0.11785 -0.11783 0.10468 RFO step: Lambda0=2.260563153D-07 Lambda=-9.68097555D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00113811 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62016 -0.00004 0.00000 0.00017 0.00017 2.62033 R2 2.66034 0.00003 0.00000 -0.00006 -0.00006 2.66027 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 4.37726 0.00004 0.00000 -0.00147 -0.00147 4.37579 R5 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05804 R6 2.86321 -0.00001 0.00000 -0.00007 -0.00007 2.86314 R7 2.62015 -0.00004 0.00000 0.00019 0.00019 2.62034 R8 4.37737 0.00004 0.00000 -0.00187 -0.00187 4.37550 R9 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05804 R10 2.86321 -0.00001 0.00000 -0.00005 -0.00005 2.86316 R11 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05659 R12 2.03577 -0.00001 0.00000 -0.00003 -0.00003 2.03574 R13 2.62519 -0.00005 0.00000 0.00005 0.00005 2.62524 R14 2.63219 0.00002 0.00000 0.00003 0.00003 2.63222 R15 2.03577 -0.00001 0.00000 -0.00002 -0.00002 2.03575 R16 2.63218 0.00002 0.00000 0.00007 0.00007 2.63225 R17 2.07024 0.00002 0.00000 0.00003 0.00003 2.07027 R18 2.07658 0.00000 0.00000 0.00002 0.00002 2.07660 R19 2.94456 -0.00001 0.00000 -0.00006 -0.00007 2.94449 R20 4.43519 0.00001 0.00000 0.00834 0.00834 4.44353 R21 2.07024 0.00002 0.00000 0.00003 0.00003 2.07027 R22 2.07658 0.00000 0.00000 0.00003 0.00003 2.07661 R23 4.43515 0.00001 0.00000 0.00835 0.00835 4.44350 R24 2.69163 0.00003 0.00000 0.00034 0.00034 2.69197 R25 2.69163 0.00003 0.00000 0.00033 0.00032 2.69196 R26 2.07615 0.00005 0.00000 0.00002 0.00002 2.07617 R27 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 A1 2.06752 0.00000 0.00000 -0.00010 -0.00010 2.06741 A2 2.09935 0.00000 0.00000 0.00004 0.00004 2.09938 A3 2.09046 0.00001 0.00000 0.00008 0.00008 2.09054 A4 1.72743 0.00000 0.00000 -0.00009 -0.00009 1.72734 A5 2.08071 0.00000 0.00000 0.00015 0.00015 2.08086 A6 2.09901 0.00000 0.00000 -0.00031 -0.00031 2.09870 A7 1.73975 -0.00001 0.00000 -0.00049 -0.00049 1.73926 A8 1.63500 0.00000 0.00000 0.00086 0.00086 1.63586 A9 2.01638 0.00000 0.00000 0.00004 0.00004 2.01642 A10 1.72741 0.00000 0.00000 -0.00001 -0.00001 1.72740 A11 2.08071 0.00000 0.00000 0.00014 0.00014 2.08085 A12 2.09902 0.00000 0.00000 -0.00035 -0.00035 2.09867 A13 1.73976 -0.00001 0.00000 -0.00050 -0.00050 1.73926 A14 1.63498 0.00000 0.00000 0.00095 0.00095 1.63592 A15 2.01639 0.00000 0.00000 0.00002 0.00002 2.01641 A16 2.06752 0.00000 0.00000 -0.00013 -0.00013 2.06739 A17 2.09046 0.00001 0.00000 0.00009 0.00009 2.09054 A18 2.09934 0.00000 0.00000 0.00005 0.00005 2.09939 A19 1.54469 -0.00002 0.00000 -0.00057 -0.00057 1.54412 A20 1.86427 0.00000 0.00000 0.00001 0.00001 1.86428 A21 1.86482 0.00000 0.00000 0.00073 0.00072 1.86554 A22 2.21846 0.00001 0.00000 0.00002 0.00002 2.21848 A23 1.99473 -0.00002 0.00000 -0.00019 -0.00019 1.99454 A24 1.90224 0.00002 0.00000 0.00011 0.00011 1.90234 A25 1.86424 0.00000 0.00000 0.00010 0.00010 1.86434 A26 1.54467 -0.00002 0.00000 -0.00045 -0.00045 1.54422 A27 1.86482 0.00000 0.00000 0.00074 0.00074 1.86556 A28 2.21847 0.00001 0.00000 -0.00005 -0.00005 2.21842 A29 1.90224 0.00002 0.00000 0.00007 0.00007 1.90231 A30 1.99473 -0.00002 0.00000 -0.00023 -0.00023 1.99451 A31 1.91048 0.00001 0.00000 0.00062 0.00063 1.91110 A32 1.87966 -0.00001 0.00000 -0.00026 -0.00026 1.87940 A33 1.96759 0.00000 0.00000 -0.00006 -0.00006 1.96753 A34 1.84432 0.00000 0.00000 -0.00007 -0.00007 1.84425 A35 1.94903 -0.00001 0.00000 -0.00014 -0.00014 1.94889 A36 1.90739 0.00000 0.00000 -0.00011 -0.00011 1.90728 A37 2.15584 0.00001 0.00000 0.00000 -0.00001 2.15583 A38 1.96759 0.00000 0.00000 -0.00006 -0.00006 1.96752 A39 1.91048 0.00001 0.00000 0.00062 0.00063 1.91110 A40 1.87965 -0.00001 0.00000 -0.00024 -0.00024 1.87941 A41 1.94903 -0.00001 0.00000 -0.00014 -0.00014 1.94889 A42 1.90739 0.00000 0.00000 -0.00011 -0.00011 1.90727 A43 1.84432 0.00000 0.00000 -0.00008 -0.00008 1.84425 A44 2.15585 0.00001 0.00000 0.00001 0.00001 2.15586 A45 1.86546 -0.00001 0.00000 0.00000 0.00000 1.86546 A46 1.86546 -0.00001 0.00000 0.00001 0.00001 1.86546 A47 1.87431 0.00000 0.00000 0.00000 0.00000 1.87431 A48 1.91799 -0.00001 0.00000 -0.00009 -0.00009 1.91790 A49 1.91617 0.00000 0.00000 -0.00003 -0.00003 1.91614 A50 1.91799 -0.00001 0.00000 -0.00008 -0.00008 1.91791 A51 1.91617 0.00000 0.00000 -0.00002 -0.00002 1.91615 A52 1.92068 0.00002 0.00000 0.00022 0.00022 1.92090 A53 1.05721 -0.00001 0.00000 -0.00235 -0.00234 1.05487 A54 1.82363 0.00001 0.00000 -0.00009 -0.00009 1.82354 A55 1.82363 0.00001 0.00000 -0.00010 -0.00011 1.82353 D1 -1.13879 0.00000 0.00000 0.00000 0.00000 -1.13879 D2 -2.99688 0.00001 0.00000 0.00059 0.00059 -2.99629 D3 0.60016 0.00000 0.00000 0.00089 0.00089 0.60104 D4 1.75992 0.00000 0.00000 0.00009 0.00009 1.76001 D5 -0.09818 0.00001 0.00000 0.00068 0.00068 -0.09749 D6 -2.78433 0.00000 0.00000 0.00098 0.00098 -2.78334 D7 -0.00001 0.00000 0.00000 0.00005 0.00005 0.00004 D8 2.89998 0.00000 0.00000 0.00008 0.00008 2.90006 D9 -2.89999 0.00000 0.00000 -0.00004 -0.00004 -2.90002 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.25647 0.00000 0.00000 0.00031 0.00031 -1.25616 D12 0.98638 0.00000 0.00000 0.00012 0.00012 0.98650 D13 3.02023 0.00002 0.00000 0.00061 0.00061 3.02084 D14 0.87084 -0.00001 0.00000 0.00030 0.00030 0.87114 D15 3.11369 0.00000 0.00000 0.00011 0.00011 3.11380 D16 -1.13564 0.00002 0.00000 0.00060 0.00060 -1.13504 D17 2.90737 -0.00001 0.00000 0.00046 0.00046 2.90783 D18 -1.13296 0.00000 0.00000 0.00027 0.00027 -1.13269 D19 0.90089 0.00002 0.00000 0.00075 0.00076 0.90165 D20 -0.56848 0.00000 0.00000 -0.00083 -0.00083 -0.56930 D21 -2.74910 0.00000 0.00000 -0.00108 -0.00108 -2.75018 D22 1.53701 0.00000 0.00000 -0.00117 -0.00117 1.53584 D23 1.22259 0.00000 0.00000 -0.00047 -0.00047 1.22213 D24 -0.95803 0.00000 0.00000 -0.00071 -0.00071 -0.95875 D25 -2.95511 0.00000 0.00000 -0.00081 -0.00081 -2.95592 D26 3.01257 -0.00001 0.00000 -0.00057 -0.00057 3.01200 D27 0.83194 -0.00001 0.00000 -0.00082 -0.00082 0.83113 D28 -1.16513 -0.00001 0.00000 -0.00092 -0.00092 -1.16604 D29 1.13877 0.00000 0.00000 0.00002 0.00002 1.13880 D30 -1.75994 0.00000 0.00000 -0.00002 -0.00002 -1.75996 D31 2.99687 -0.00001 0.00000 -0.00053 -0.00053 2.99634 D32 0.09816 -0.00001 0.00000 -0.00057 -0.00057 0.09759 D33 -0.60013 0.00000 0.00000 -0.00100 -0.00100 -0.60114 D34 2.78434 0.00000 0.00000 -0.00104 -0.00104 2.78329 D35 -0.98637 0.00000 0.00000 -0.00014 -0.00014 -0.98651 D36 1.25648 0.00000 0.00000 -0.00033 -0.00033 1.25615 D37 -3.02022 -0.00002 0.00000 -0.00063 -0.00063 -3.02085 D38 -3.11368 0.00000 0.00000 -0.00013 -0.00013 -3.11381 D39 -0.87083 0.00001 0.00000 -0.00033 -0.00033 -0.87116 D40 1.13565 -0.00002 0.00000 -0.00063 -0.00063 1.13503 D41 1.13297 0.00000 0.00000 -0.00029 -0.00029 1.13268 D42 -2.90736 0.00001 0.00000 -0.00048 -0.00048 -2.90785 D43 -0.90088 -0.00002 0.00000 -0.00078 -0.00078 -0.90166 D44 2.74907 0.00000 0.00000 0.00124 0.00123 2.75030 D45 -1.53704 0.00000 0.00000 0.00134 0.00134 -1.53571 D46 0.56844 0.00000 0.00000 0.00099 0.00099 0.56943 D47 0.95804 0.00000 0.00000 0.00074 0.00073 0.95877 D48 2.95511 0.00000 0.00000 0.00084 0.00084 2.95594 D49 -1.22259 0.00000 0.00000 0.00049 0.00049 -1.22210 D50 -0.83195 0.00001 0.00000 0.00081 0.00081 -0.83114 D51 1.16512 0.00001 0.00000 0.00091 0.00091 1.16604 D52 -3.01257 0.00001 0.00000 0.00056 0.00056 -3.01201 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -1.76643 0.00002 0.00000 0.00054 0.00054 -1.76589 D55 2.00883 0.00001 0.00000 0.00096 0.00096 2.00979 D56 1.76646 -0.00002 0.00000 -0.00074 -0.00074 1.76573 D57 0.00003 0.00000 0.00000 -0.00020 -0.00020 -0.00016 D58 -2.50789 -0.00001 0.00000 0.00022 0.00022 -2.50767 D59 -2.00884 -0.00001 0.00000 -0.00091 -0.00091 -2.00975 D60 2.50791 0.00001 0.00000 -0.00036 -0.00036 2.50755 D61 -0.00001 0.00000 0.00000 0.00005 0.00005 0.00004 D62 -1.90939 -0.00001 0.00000 -0.00108 -0.00108 -1.91047 D63 2.69606 0.00002 0.00000 -0.00071 -0.00071 2.69535 D64 0.09909 0.00000 0.00000 -0.00063 -0.00063 0.09846 D65 1.90938 0.00001 0.00000 0.00109 0.00109 1.91048 D66 -0.09908 0.00000 0.00000 0.00055 0.00055 -0.09852 D67 -2.69609 -0.00002 0.00000 0.00085 0.00085 -2.69523 D68 -1.77403 0.00001 0.00000 0.00335 0.00335 -1.77068 D69 2.48945 0.00001 0.00000 0.00338 0.00338 2.49283 D70 0.41731 0.00001 0.00000 0.00363 0.00363 0.42095 D71 0.00002 0.00000 0.00000 -0.00008 -0.00008 -0.00007 D72 2.15946 0.00001 0.00000 0.00059 0.00059 2.16005 D73 -2.08952 0.00001 0.00000 0.00034 0.00034 -2.08918 D74 -2.15943 -0.00001 0.00000 -0.00076 -0.00076 -2.16019 D75 0.00002 0.00000 0.00000 -0.00009 -0.00009 -0.00007 D76 2.03422 0.00000 0.00000 -0.00034 -0.00034 2.03389 D77 2.08956 -0.00001 0.00000 -0.00052 -0.00052 2.08903 D78 -2.03418 0.00000 0.00000 0.00015 0.00015 -2.03403 D79 0.00002 0.00000 0.00000 -0.00010 -0.00010 -0.00008 D80 -0.45138 -0.00001 0.00000 -0.00362 -0.00362 -0.45500 D81 1.27090 -0.00001 0.00000 -0.00411 -0.00411 1.26679 D82 1.77399 -0.00001 0.00000 -0.00321 -0.00321 1.77078 D83 -0.41735 -0.00001 0.00000 -0.00350 -0.00350 -0.42085 D84 -2.48949 -0.00001 0.00000 -0.00324 -0.00324 -2.49272 D85 0.45139 0.00001 0.00000 0.00356 0.00356 0.45495 D86 -1.27088 0.00001 0.00000 0.00402 0.00402 -1.26685 D87 -0.15865 0.00000 0.00000 0.00097 0.00097 -0.15767 D88 1.92712 -0.00002 0.00000 0.00082 0.00082 1.92794 D89 -2.24120 0.00000 0.00000 0.00101 0.00101 -2.24019 D90 0.15864 0.00000 0.00000 -0.00094 -0.00094 0.15770 D91 -1.92713 0.00002 0.00000 -0.00078 -0.00078 -1.92791 D92 2.24120 0.00000 0.00000 -0.00099 -0.00099 2.24021 D93 -1.57734 0.00001 0.00000 0.00129 0.00129 -1.57605 D94 -0.48155 0.00001 0.00000 -0.00119 -0.00119 -0.48274 D95 0.48156 -0.00001 0.00000 0.00118 0.00118 0.48274 D96 1.57734 -0.00001 0.00000 -0.00130 -0.00130 1.57604 D97 2.59370 0.00000 0.00000 0.00125 0.00125 2.59494 D98 -2.59370 0.00000 0.00000 -0.00124 -0.00123 -2.59493 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006295 0.001800 NO RMS Displacement 0.001138 0.001200 YES Predicted change in Energy=-3.710170D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118294 0.704066 -0.657174 2 6 0 1.176013 1.364626 0.116436 3 6 0 1.176151 -1.364426 0.116292 4 6 0 2.118390 -0.703690 -0.657236 5 1 0 2.683757 1.244650 -1.413756 6 1 0 2.683927 -1.244132 -1.413863 7 6 0 -0.739929 0.694566 -0.998032 8 1 0 -0.460078 1.344567 -1.810245 9 6 0 -0.739775 -0.694652 -0.998055 10 1 0 -0.459901 -1.344522 -1.810370 11 1 0 1.073921 -2.444600 0.022244 12 1 0 1.073607 2.444788 0.022445 13 6 0 0.729732 -0.779065 1.440543 14 1 0 -0.253065 -1.183577 1.706409 15 1 0 1.419451 -1.141855 2.215290 16 6 0 0.729603 0.779093 1.440606 17 1 0 -0.253280 1.183424 1.706437 18 1 0 1.419203 1.141934 2.215437 19 8 0 -1.823237 1.147836 -0.248909 20 8 0 -1.823039 -1.148149 -0.248974 21 6 0 -2.431811 -0.000229 0.334925 22 1 0 -2.264855 -0.000240 1.420825 23 1 0 -3.508456 -0.000311 0.119421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386616 0.000000 3 C 2.400946 2.729052 0.000000 4 C 1.407756 2.400953 1.386626 0.000000 5 H 1.088299 2.151551 3.379526 2.165177 0.000000 6 H 2.165178 3.379532 2.151565 1.088298 2.488782 7 C 2.878491 2.315567 3.025314 3.200195 3.492426 8 H 2.896172 2.527705 3.705054 3.489023 3.170313 9 C 3.200183 3.025386 2.315413 2.878429 3.956548 10 H 3.489078 3.705169 2.527665 2.896200 4.091907 11 H 3.386210 3.811757 1.089069 2.140882 4.273667 12 H 2.140879 1.089069 3.811749 3.386215 2.468924 13 C 2.920308 2.558875 1.515117 2.516889 4.007575 14 H 3.843575 3.326202 2.145655 3.382442 4.925103 15 H 3.485234 3.278247 2.124741 2.988630 4.523699 16 C 2.516897 1.515110 2.558884 2.920328 3.490393 17 H 3.382426 2.145651 3.326165 3.843562 4.285503 18 H 2.988703 2.124745 3.278311 3.485317 3.844566 19 O 3.987389 3.029187 3.929523 4.373935 4.656096 20 O 4.373949 3.929615 3.029082 3.987366 5.233872 21 C 4.709963 3.863543 3.863447 4.709944 5.547670 22 H 4.901645 3.924775 3.924707 4.901634 5.837239 23 H 5.723597 4.879274 4.879176 5.723578 6.499543 6 7 8 9 10 6 H 0.000000 7 C 3.956545 0.000000 8 H 4.091851 1.077269 0.000000 9 C 3.492357 1.389217 2.212757 0.000000 10 H 3.170323 2.212733 2.689089 1.077273 0.000000 11 H 2.468935 3.766347 4.479838 2.718975 2.630828 12 H 4.273668 2.719111 2.630861 3.766412 4.479925 13 C 3.490387 3.205954 4.061168 2.848392 3.507622 14 H 4.285520 3.328432 4.336038 2.791068 3.526531 15 H 3.844491 4.284950 5.091155 3.897157 4.447357 16 C 4.007595 2.848442 3.507582 3.205942 4.061220 17 H 4.925087 2.791050 3.526441 3.328381 4.336028 18 H 4.523787 3.897226 4.447344 4.284946 5.091230 19 O 5.233847 1.392909 2.081989 2.264921 3.241712 20 O 4.656063 2.264909 3.241737 1.392926 2.081986 21 C 5.547642 2.263179 3.209044 2.263194 3.209026 22 H 5.837222 2.942622 3.937708 2.942628 3.937712 23 H 6.499512 3.065338 3.850314 3.065364 3.850284 11 12 13 14 15 11 H 0.000000 12 H 4.889387 0.000000 13 C 2.214508 3.538712 0.000000 14 H 2.487465 4.214360 1.095538 0.000000 15 H 2.574099 4.218078 1.098891 1.748717 0.000000 16 C 3.538715 2.214511 1.558158 2.210964 2.183133 17 H 4.214324 2.487468 2.210967 2.367002 2.909276 18 H 4.218120 2.574117 2.183132 2.909225 2.283789 19 O 4.623055 3.185502 3.617298 3.424061 4.672257 20 O 3.185392 4.623140 3.083396 2.507907 4.072638 21 C 4.285193 4.285290 3.438652 2.833411 4.435234 22 H 4.367877 4.367947 3.094270 2.351413 3.938092 23 H 5.194437 5.194538 4.507112 3.810016 5.475405 16 17 18 19 20 16 C 0.000000 17 H 1.095540 0.000000 18 H 1.098892 1.748715 0.000000 19 O 3.083410 2.507869 4.072646 0.000000 20 O 3.617309 3.424034 4.672252 2.295985 0.000000 21 C 3.438664 2.833386 4.435219 1.424527 1.424522 22 H 3.094273 2.351397 3.938052 2.073914 2.073916 23 H 4.507121 3.809989 5.475384 2.072166 2.072167 21 22 23 21 C 0.000000 22 H 1.098660 0.000000 23 H 1.098001 1.800055 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 2.109589 0.703810 -0.726836 2 6 0 1.194052 1.364529 0.078116 3 6 0 1.193929 -1.364523 0.078217 4 6 0 2.109551 -0.703946 -0.726772 5 1 0 2.649211 1.244272 -1.502144 6 1 0 2.649144 -1.244510 -1.502029 7 6 0 -0.758522 0.694556 -0.970904 8 1 0 -0.506218 1.344458 -1.792171 9 6 0 -0.758499 -0.694661 -0.970806 10 1 0 -0.506298 -1.344631 -1.792056 11 1 0 1.088478 -2.444695 -0.012223 12 1 0 1.088630 2.444693 -0.012459 13 6 0 0.792573 -0.779002 1.416746 14 1 0 -0.180715 -1.183396 1.715710 15 1 0 1.508047 -1.141790 2.167774 16 6 0 0.792592 0.779156 1.416670 17 1 0 -0.180708 1.183606 1.715529 18 1 0 1.508018 1.141998 2.167720 19 8 0 -1.815851 1.147997 -0.185640 20 8 0 -1.815872 -1.147988 -0.185503 21 6 0 -2.404455 0.000042 0.418532 22 1 0 -2.200896 0.000111 1.498170 23 1 0 -3.487768 0.000045 0.239537 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100555 1.0126960 0.9486297 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5230770380 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: "H:\y3com\exercise (2)\E2EXO631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000039 -0.000189 0.000010 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668970 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003865 -0.000011739 -0.000004171 2 6 -0.000014760 -0.000008312 -0.000002744 3 6 -0.000009665 0.000009777 -0.000001381 4 6 -0.000000548 0.000010926 -0.000003221 5 1 0.000000006 -0.000000922 -0.000000870 6 1 -0.000000171 0.000000790 -0.000001054 7 6 0.000006539 0.000030353 0.000015916 8 1 -0.000003558 0.000001968 -0.000002470 9 6 -0.000000888 -0.000029775 0.000013187 10 1 -0.000001735 -0.000001964 -0.000000814 11 1 0.000001806 -0.000000195 -0.000004387 12 1 0.000003191 0.000000497 -0.000003536 13 6 0.000006723 -0.000006127 0.000011078 14 1 -0.000009495 -0.000005211 -0.000008708 15 1 -0.000003333 0.000001244 0.000001251 16 6 0.000006870 0.000005670 0.000012788 17 1 -0.000008755 0.000005139 -0.000009216 18 1 -0.000003456 -0.000001314 0.000001102 19 8 -0.000014967 -0.000051319 0.000016761 20 8 -0.000013190 0.000051023 0.000017283 21 6 0.000044094 -0.000000259 -0.000039300 22 1 0.000010265 0.000000023 -0.000004205 23 1 0.000001159 -0.000000273 -0.000003289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051319 RMS 0.000014163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043423 RMS 0.000006011 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03933 0.00052 0.00118 0.00209 0.00369 Eigenvalues --- 0.00514 0.01368 0.01412 0.01474 0.01492 Eigenvalues --- 0.01796 0.01976 0.02289 0.02353 0.02508 Eigenvalues --- 0.02900 0.03107 0.03312 0.03318 0.03726 Eigenvalues --- 0.04110 0.04285 0.04725 0.04995 0.05274 Eigenvalues --- 0.05287 0.05447 0.05464 0.06153 0.06462 Eigenvalues --- 0.08225 0.08330 0.08875 0.09336 0.11184 Eigenvalues --- 0.11770 0.12150 0.12713 0.15477 0.16199 Eigenvalues --- 0.16905 0.18888 0.23002 0.23904 0.25516 Eigenvalues --- 0.26021 0.27562 0.28224 0.29803 0.30384 Eigenvalues --- 0.30980 0.32066 0.33287 0.33980 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40704 0.40976 0.43196 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56540 0.56483 0.17162 -0.17153 -0.14838 D63 R13 D54 D56 D33 1 0.14827 -0.13155 0.11556 -0.11542 0.10601 RFO step: Lambda0=1.101963606D-08 Lambda=-6.20444184D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022941 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62033 0.00001 0.00000 -0.00001 -0.00001 2.62032 R2 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 4.37579 -0.00001 0.00000 -0.00025 -0.00025 4.37553 R5 2.05804 0.00000 0.00000 0.00000 0.00000 2.05805 R6 2.86314 0.00000 0.00000 0.00004 0.00004 2.86318 R7 2.62034 0.00000 0.00000 -0.00007 -0.00007 2.62028 R8 4.37550 -0.00001 0.00000 0.00076 0.00076 4.37625 R9 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R10 2.86316 0.00000 0.00000 -0.00001 -0.00001 2.86315 R11 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R12 2.03574 0.00000 0.00000 0.00001 0.00001 2.03575 R13 2.62524 0.00000 0.00000 0.00000 0.00000 2.62524 R14 2.63222 -0.00001 0.00000 0.00001 0.00001 2.63223 R15 2.03575 0.00000 0.00000 -0.00001 -0.00001 2.03574 R16 2.63225 -0.00002 0.00000 -0.00009 -0.00009 2.63215 R17 2.07027 0.00000 0.00000 0.00002 0.00002 2.07029 R18 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R19 2.94449 0.00000 0.00000 0.00004 0.00004 2.94453 R20 4.44353 0.00000 0.00000 -0.00195 -0.00195 4.44158 R21 2.07027 0.00000 0.00000 0.00001 0.00001 2.07028 R22 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07659 R23 4.44350 0.00000 0.00000 -0.00188 -0.00188 4.44162 R24 2.69197 -0.00004 0.00000 -0.00020 -0.00020 2.69177 R25 2.69196 -0.00004 0.00000 -0.00017 -0.00017 2.69179 R26 2.07617 0.00000 0.00000 0.00001 0.00001 2.07617 R27 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A1 2.06741 0.00000 0.00000 -0.00003 -0.00003 2.06739 A2 2.09938 0.00000 0.00000 0.00001 0.00001 2.09940 A3 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A4 1.72734 0.00000 0.00000 0.00008 0.00008 1.72742 A5 2.08086 0.00000 0.00000 -0.00006 -0.00006 2.08080 A6 2.09870 0.00000 0.00000 0.00004 0.00004 2.09873 A7 1.73926 0.00000 0.00000 0.00000 0.00000 1.73926 A8 1.63586 0.00000 0.00000 -0.00001 -0.00001 1.63585 A9 2.01642 0.00000 0.00000 -0.00001 -0.00001 2.01641 A10 1.72740 0.00000 0.00000 -0.00012 -0.00012 1.72728 A11 2.08085 0.00000 0.00000 -0.00002 -0.00002 2.08083 A12 2.09867 0.00000 0.00000 0.00015 0.00015 2.09881 A13 1.73926 0.00000 0.00000 0.00000 0.00000 1.73926 A14 1.63592 0.00000 0.00000 -0.00024 -0.00024 1.63569 A15 2.01641 0.00000 0.00000 0.00004 0.00004 2.01645 A16 2.06739 0.00000 0.00000 0.00005 0.00005 2.06744 A17 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A18 2.09939 0.00000 0.00000 -0.00002 -0.00002 2.09937 A19 1.54412 0.00000 0.00000 0.00015 0.00015 1.54428 A20 1.86428 0.00000 0.00000 0.00010 0.00010 1.86438 A21 1.86554 0.00001 0.00000 0.00002 0.00002 1.86556 A22 2.21848 0.00000 0.00000 -0.00001 -0.00001 2.21847 A23 1.99454 0.00000 0.00000 -0.00005 -0.00005 1.99449 A24 1.90234 -0.00001 0.00000 -0.00010 -0.00010 1.90224 A25 1.86434 0.00000 0.00000 -0.00013 -0.00013 1.86422 A26 1.54422 0.00000 0.00000 -0.00018 -0.00018 1.54404 A27 1.86556 0.00001 0.00000 -0.00004 -0.00004 1.86552 A28 2.21842 0.00000 0.00000 0.00016 0.00016 2.21859 A29 1.90231 -0.00001 0.00000 0.00000 0.00000 1.90232 A30 1.99451 0.00000 0.00000 0.00006 0.00006 1.99456 A31 1.91110 -0.00001 0.00000 -0.00010 -0.00010 1.91100 A32 1.87940 0.00000 0.00000 0.00008 0.00008 1.87948 A33 1.96753 0.00000 0.00000 -0.00002 -0.00002 1.96751 A34 1.84425 0.00000 0.00000 0.00001 0.00001 1.84426 A35 1.94889 0.00000 0.00000 0.00003 0.00003 1.94892 A36 1.90728 0.00000 0.00000 0.00001 0.00001 1.90728 A37 2.15583 -0.00001 0.00000 -0.00006 -0.00006 2.15577 A38 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A39 1.91110 -0.00001 0.00000 -0.00010 -0.00010 1.91101 A40 1.87941 0.00000 0.00000 0.00004 0.00004 1.87945 A41 1.94889 0.00000 0.00000 0.00002 0.00002 1.94891 A42 1.90727 0.00000 0.00000 0.00001 0.00001 1.90729 A43 1.84425 0.00000 0.00000 0.00003 0.00003 1.84428 A44 2.15586 -0.00001 0.00000 -0.00014 -0.00014 2.15572 A45 1.86546 0.00000 0.00000 0.00001 0.00001 1.86547 A46 1.86546 0.00000 0.00000 -0.00001 -0.00001 1.86545 A47 1.87431 0.00001 0.00000 0.00002 0.00002 1.87433 A48 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A49 1.91614 0.00000 0.00000 0.00002 0.00002 1.91616 A50 1.91791 0.00000 0.00000 -0.00003 -0.00003 1.91788 A51 1.91615 0.00000 0.00000 -0.00001 -0.00001 1.91614 A52 1.92090 0.00000 0.00000 0.00000 0.00000 1.92091 A53 1.05487 0.00001 0.00000 0.00054 0.00054 1.05540 A54 1.82354 0.00000 0.00000 0.00026 0.00026 1.82380 A55 1.82353 0.00000 0.00000 0.00031 0.00031 1.82384 D1 -1.13879 0.00000 0.00000 -0.00005 -0.00005 -1.13884 D2 -2.99629 0.00000 0.00000 -0.00009 -0.00009 -2.99638 D3 0.60104 0.00000 0.00000 -0.00001 -0.00001 0.60104 D4 1.76001 0.00000 0.00000 -0.00011 -0.00011 1.75990 D5 -0.09749 0.00000 0.00000 -0.00015 -0.00015 -0.09764 D6 -2.78334 0.00000 0.00000 -0.00006 -0.00006 -2.78341 D7 0.00004 0.00000 0.00000 -0.00014 -0.00014 -0.00009 D8 2.90006 0.00000 0.00000 -0.00005 -0.00005 2.90001 D9 -2.90002 0.00000 0.00000 -0.00008 -0.00008 -2.90010 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.25616 0.00000 0.00000 -0.00004 -0.00004 -1.25620 D12 0.98650 0.00000 0.00000 0.00003 0.00003 0.98653 D13 3.02084 -0.00001 0.00000 -0.00004 -0.00004 3.02080 D14 0.87114 0.00000 0.00000 -0.00008 -0.00008 0.87106 D15 3.11380 0.00000 0.00000 -0.00001 -0.00001 3.11379 D16 -1.13504 -0.00001 0.00000 -0.00008 -0.00008 -1.13512 D17 2.90783 0.00000 0.00000 -0.00009 -0.00009 2.90774 D18 -1.13269 0.00000 0.00000 -0.00002 -0.00002 -1.13272 D19 0.90165 -0.00001 0.00000 -0.00009 -0.00009 0.90156 D20 -0.56930 0.00000 0.00000 -0.00006 -0.00006 -0.56937 D21 -2.75018 0.00000 0.00000 -0.00001 -0.00001 -2.75019 D22 1.53584 0.00000 0.00000 -0.00002 -0.00002 1.53581 D23 1.22213 0.00000 0.00000 0.00003 0.00003 1.22216 D24 -0.95875 0.00000 0.00000 0.00008 0.00008 -0.95867 D25 -2.95592 0.00000 0.00000 0.00007 0.00007 -2.95585 D26 3.01200 0.00000 0.00000 0.00003 0.00003 3.01203 D27 0.83113 0.00000 0.00000 0.00008 0.00008 0.83120 D28 -1.16604 0.00000 0.00000 0.00007 0.00007 -1.16598 D29 1.13880 0.00000 0.00000 0.00001 0.00001 1.13880 D30 -1.75996 0.00000 0.00000 -0.00008 -0.00008 -1.76004 D31 2.99634 0.00000 0.00000 -0.00008 -0.00008 2.99626 D32 0.09759 0.00000 0.00000 -0.00017 -0.00017 0.09742 D33 -0.60114 0.00000 0.00000 0.00032 0.00032 -0.60081 D34 2.78329 0.00000 0.00000 0.00024 0.00024 2.78353 D35 -0.98651 0.00000 0.00000 0.00001 0.00001 -0.98649 D36 1.25615 0.00000 0.00000 0.00010 0.00010 1.25625 D37 -3.02085 0.00001 0.00000 0.00009 0.00009 -3.02076 D38 -3.11381 0.00000 0.00000 0.00008 0.00008 -3.11374 D39 -0.87116 0.00000 0.00000 0.00016 0.00016 -0.87100 D40 1.13503 0.00001 0.00000 0.00015 0.00015 1.13518 D41 1.13268 0.00000 0.00000 0.00009 0.00009 1.13277 D42 -2.90785 0.00000 0.00000 0.00017 0.00017 -2.90767 D43 -0.90166 0.00001 0.00000 0.00017 0.00017 -0.90149 D44 2.75030 0.00000 0.00000 -0.00043 -0.00043 2.74987 D45 -1.53571 0.00000 0.00000 -0.00043 -0.00043 -1.53614 D46 0.56943 0.00000 0.00000 -0.00038 -0.00038 0.56905 D47 0.95877 0.00000 0.00000 -0.00018 -0.00018 0.95860 D48 2.95594 0.00000 0.00000 -0.00018 -0.00018 2.95577 D49 -1.22210 0.00000 0.00000 -0.00012 -0.00012 -1.22223 D50 -0.83114 0.00000 0.00000 -0.00006 -0.00006 -0.83120 D51 1.16604 0.00000 0.00000 -0.00006 -0.00006 1.16598 D52 -3.01201 0.00000 0.00000 -0.00001 -0.00001 -3.01202 D53 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D54 -1.76589 0.00000 0.00000 0.00026 0.00026 -1.76563 D55 2.00979 0.00001 0.00000 -0.00012 -0.00012 2.00967 D56 1.76573 0.00000 0.00000 0.00027 0.00027 1.76600 D57 -0.00016 0.00000 0.00000 0.00054 0.00054 0.00038 D58 -2.50767 0.00000 0.00000 0.00016 0.00016 -2.50751 D59 -2.00975 -0.00001 0.00000 -0.00003 -0.00002 -2.00977 D60 2.50755 0.00000 0.00000 0.00025 0.00025 2.50779 D61 0.00004 0.00000 0.00000 -0.00014 -0.00014 -0.00010 D62 -1.91047 0.00000 0.00000 0.00033 0.00033 -1.91014 D63 2.69535 -0.00001 0.00000 0.00017 0.00017 2.69552 D64 0.09846 0.00000 0.00000 0.00040 0.00040 0.09886 D65 1.91048 0.00000 0.00000 -0.00035 -0.00035 1.91013 D66 -0.09852 0.00000 0.00000 -0.00018 -0.00018 -0.09870 D67 -2.69523 0.00000 0.00000 -0.00056 -0.00056 -2.69579 D68 -1.77068 0.00000 0.00000 -0.00067 -0.00067 -1.77135 D69 2.49283 0.00000 0.00000 -0.00072 -0.00072 2.49212 D70 0.42095 0.00000 0.00000 -0.00074 -0.00074 0.42021 D71 -0.00007 0.00000 0.00000 0.00024 0.00024 0.00017 D72 2.16005 -0.00001 0.00000 0.00013 0.00013 2.16018 D73 -2.08918 0.00000 0.00000 0.00019 0.00019 -2.08899 D74 -2.16019 0.00001 0.00000 0.00036 0.00036 -2.15982 D75 -0.00007 0.00000 0.00000 0.00025 0.00025 0.00018 D76 2.03389 0.00000 0.00000 0.00031 0.00031 2.03420 D77 2.08903 0.00000 0.00000 0.00033 0.00033 2.08937 D78 -2.03403 0.00000 0.00000 0.00022 0.00022 -2.03381 D79 -0.00008 0.00000 0.00000 0.00028 0.00028 0.00020 D80 -0.45500 0.00000 0.00000 0.00062 0.00062 -0.45438 D81 1.26679 0.00000 0.00000 0.00093 0.00093 1.26773 D82 1.77078 0.00000 0.00000 0.00031 0.00031 1.77108 D83 -0.42085 0.00000 0.00000 0.00037 0.00037 -0.42048 D84 -2.49272 0.00000 0.00000 0.00032 0.00032 -2.49240 D85 0.45495 0.00000 0.00000 -0.00045 -0.00045 0.45450 D86 -1.26685 0.00000 0.00000 -0.00068 -0.00068 -1.26753 D87 -0.15767 0.00000 0.00000 -0.00051 -0.00051 -0.15819 D88 1.92794 0.00000 0.00000 -0.00054 -0.00054 1.92740 D89 -2.24019 0.00000 0.00000 -0.00052 -0.00052 -2.24071 D90 0.15770 0.00000 0.00000 0.00043 0.00043 0.15813 D91 -1.92791 0.00000 0.00000 0.00043 0.00043 -1.92748 D92 2.24021 0.00000 0.00000 0.00045 0.00045 2.24067 D93 -1.57605 -0.00001 0.00000 -0.00032 -0.00032 -1.57637 D94 -0.48274 0.00000 0.00000 0.00033 0.00033 -0.48241 D95 0.48274 0.00000 0.00000 -0.00032 -0.00032 0.48242 D96 1.57604 0.00001 0.00000 0.00033 0.00033 1.57638 D97 2.59494 0.00000 0.00000 -0.00035 -0.00035 2.59460 D98 -2.59493 0.00000 0.00000 0.00031 0.00031 -2.59463 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001651 0.001800 YES RMS Displacement 0.000229 0.001200 YES Predicted change in Energy=-2.551224D-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(1,4) 1.4078 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,7) 2.3156 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0891 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5151 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3866 -DE/DX = 0.0 ! ! R8 R(3,9) 2.3154 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0891 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5151 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0883 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0773 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3892 -DE/DX = 0.0 ! ! R14 R(7,19) 1.3929 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0773 -DE/DX = 0.0 ! ! R16 R(9,20) 1.3929 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0955 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0989 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5582 -DE/DX = 0.0 ! ! R20 R(14,22) 2.3514 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0955 -DE/DX = 0.0 ! ! R22 R(16,18) 1.0989 -DE/DX = 0.0 ! ! R23 R(17,22) 2.3514 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4245 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4245 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0987 -DE/DX = 0.0 ! ! R27 R(21,23) 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.4541 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.2858 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7791 -DE/DX = 0.0 ! ! A4 A(1,2,7) 98.9692 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.2247 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.2465 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.6521 -DE/DX = 0.0 ! ! A8 A(7,2,16) 93.7279 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.5326 -DE/DX = 0.0 ! ! A10 A(4,3,9) 98.9727 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.224 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.2447 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.6524 -DE/DX = 0.0 ! ! A14 A(9,3,13) 93.7315 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.5317 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.4528 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7793 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.2863 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.4716 -DE/DX = 0.0 ! ! A20 A(2,7,9) 106.8154 -DE/DX = 0.0 ! ! A21 A(2,7,19) 106.8877 -DE/DX = 0.0 ! ! A22 A(8,7,9) 127.1093 -DE/DX = 0.0 ! ! A23 A(8,7,19) 114.2788 -DE/DX = 0.0 ! ! A24 A(9,7,19) 108.9963 -DE/DX = 0.0 ! ! A25 A(3,9,7) 106.8191 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.4773 -DE/DX = 0.0 ! ! A27 A(3,9,20) 106.889 -DE/DX = 0.0 ! ! A28 A(7,9,10) 127.1064 -DE/DX = 0.0 ! ! A29 A(7,9,20) 108.9945 -DE/DX = 0.0 ! ! A30 A(10,9,20) 114.277 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.4982 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.6817 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.7311 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.668 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.6633 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.2788 -DE/DX = 0.0 ! ! A37 A(13,14,22) 123.5201 -DE/DX = 0.0 ! ! A38 A(2,16,13) 112.7309 -DE/DX = 0.0 ! ! A39 A(2,16,17) 109.4982 -DE/DX = 0.0 ! ! A40 A(2,16,18) 107.6823 -DE/DX = 0.0 ! ! A41 A(13,16,17) 111.6635 -DE/DX = 0.0 ! ! A42 A(13,16,18) 109.2787 -DE/DX = 0.0 ! ! A43 A(17,16,18) 105.6676 -DE/DX = 0.0 ! ! A44 A(16,17,22) 123.5216 -DE/DX = 0.0 ! ! A45 A(7,19,21) 106.8828 -DE/DX = 0.0 ! ! A46 A(9,20,21) 106.8832 -DE/DX = 0.0 ! ! A47 A(19,21,20) 107.3902 -DE/DX = 0.0 ! ! A48 A(19,21,22) 109.8873 -DE/DX = 0.0 ! ! A49 A(19,21,23) 109.7869 -DE/DX = 0.0 ! ! A50 A(20,21,22) 109.8879 -DE/DX = 0.0 ! ! A51 A(20,21,23) 109.7874 -DE/DX = 0.0 ! ! A52 A(22,21,23) 110.0596 -DE/DX = 0.0 ! ! A53 A(14,22,17) 60.4393 -DE/DX = 0.0 ! ! A54 A(14,22,21) 104.4812 -DE/DX = 0.0 ! ! A55 A(17,22,21) 104.4805 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -65.2476 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.6749 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 34.4373 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 100.8413 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.586 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -159.4738 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0023 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 166.1613 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -166.1589 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -71.9727 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 56.5224 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) 173.0815 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 49.9126 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.4077 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) -65.0332 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 166.6063 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.8986 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) 51.6605 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -32.6187 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -157.5736 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 87.9969 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 70.0226 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -54.9322 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.3617 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.5749 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.62 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -66.8095 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 65.2482 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -100.8383 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.6778 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.5913 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -34.4426 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 159.4709 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -56.5227 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 71.9722 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) -173.082 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.4084 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -49.9136 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) 65.0322 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.8978 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -166.6073 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) -51.6615 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 157.5808 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -87.9896 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 32.6259 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 54.9335 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.3632 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -70.0213 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.6207 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 66.809 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.5755 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0001 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -101.178 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) 115.1524 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 101.1686 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.0093 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) -143.6789 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) -115.1501 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) 143.6719 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) 0.0024 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) -109.4621 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) 154.4322 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) 5.6412 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) 109.4624 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) -5.645 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) -154.4255 -DE/DX = 0.0 ! ! D68 D(3,13,14,22) -101.4524 -DE/DX = 0.0 ! ! D69 D(15,13,14,22) 142.8287 -DE/DX = 0.0 ! ! D70 D(16,13,14,22) 24.1186 -DE/DX = 0.0 ! ! D71 D(3,13,16,2) -0.0039 -DE/DX = 0.0 ! ! D72 D(3,13,16,17) 123.7617 -DE/DX = 0.0 ! ! D73 D(3,13,16,18) -119.7012 -DE/DX = 0.0 ! ! D74 D(14,13,16,2) -123.7695 -DE/DX = 0.0 ! ! D75 D(14,13,16,17) -0.0039 -DE/DX = 0.0 ! ! D76 D(14,13,16,18) 116.5332 -DE/DX = 0.0 ! ! D77 D(15,13,16,2) 119.6929 -DE/DX = 0.0 ! ! D78 D(15,13,16,17) -116.5416 -DE/DX = 0.0 ! ! D79 D(15,13,16,18) -0.0044 -DE/DX = 0.0 ! ! D80 D(13,14,22,17) -26.0695 -DE/DX = 0.0 ! ! D81 D(13,14,22,21) 72.5818 -DE/DX = 0.0 ! ! D82 D(2,16,17,22) 101.458 -DE/DX = 0.0 ! ! D83 D(13,16,17,22) -24.1128 -DE/DX = 0.0 ! ! D84 D(18,16,17,22) -142.8226 -DE/DX = 0.0 ! ! D85 D(16,17,22,14) 26.067 -DE/DX = 0.0 ! ! D86 D(16,17,22,21) -72.5854 -DE/DX = 0.0 ! ! D87 D(7,19,21,20) -9.034 -DE/DX = 0.0 ! ! D88 D(7,19,21,22) 110.463 -DE/DX = 0.0 ! ! D89 D(7,19,21,23) -128.3535 -DE/DX = 0.0 ! ! D90 D(9,20,21,19) 9.0355 -DE/DX = 0.0 ! ! D91 D(9,20,21,22) -110.4612 -DE/DX = 0.0 ! ! D92 D(9,20,21,23) 128.3547 -DE/DX = 0.0 ! ! D93 D(19,21,22,14) -90.301 -DE/DX = 0.0 ! ! D94 D(19,21,22,17) -27.6592 -DE/DX = 0.0 ! ! D95 D(20,21,22,14) 27.6588 -DE/DX = 0.0 ! ! D96 D(20,21,22,17) 90.3007 -DE/DX = 0.0 ! ! D97 D(23,21,22,14) 148.6794 -DE/DX = 0.0 ! ! D98 D(23,21,22,17) -148.6788 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118294 0.704066 -0.657174 2 6 0 1.176013 1.364626 0.116436 3 6 0 1.176151 -1.364426 0.116292 4 6 0 2.118390 -0.703690 -0.657236 5 1 0 2.683757 1.244650 -1.413756 6 1 0 2.683927 -1.244132 -1.413863 7 6 0 -0.739929 0.694566 -0.998032 8 1 0 -0.460078 1.344567 -1.810245 9 6 0 -0.739775 -0.694652 -0.998055 10 1 0 -0.459901 -1.344522 -1.810370 11 1 0 1.073921 -2.444600 0.022244 12 1 0 1.073607 2.444788 0.022445 13 6 0 0.729732 -0.779065 1.440543 14 1 0 -0.253065 -1.183577 1.706409 15 1 0 1.419451 -1.141855 2.215290 16 6 0 0.729603 0.779093 1.440606 17 1 0 -0.253280 1.183424 1.706437 18 1 0 1.419203 1.141934 2.215437 19 8 0 -1.823237 1.147836 -0.248909 20 8 0 -1.823039 -1.148149 -0.248974 21 6 0 -2.431811 -0.000229 0.334925 22 1 0 -2.264855 -0.000240 1.420825 23 1 0 -3.508456 -0.000311 0.119421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386616 0.000000 3 C 2.400946 2.729052 0.000000 4 C 1.407756 2.400953 1.386626 0.000000 5 H 1.088299 2.151551 3.379526 2.165177 0.000000 6 H 2.165178 3.379532 2.151565 1.088298 2.488782 7 C 2.878491 2.315567 3.025314 3.200195 3.492426 8 H 2.896172 2.527705 3.705054 3.489023 3.170313 9 C 3.200183 3.025386 2.315413 2.878429 3.956548 10 H 3.489078 3.705169 2.527665 2.896200 4.091907 11 H 3.386210 3.811757 1.089069 2.140882 4.273667 12 H 2.140879 1.089069 3.811749 3.386215 2.468924 13 C 2.920308 2.558875 1.515117 2.516889 4.007575 14 H 3.843575 3.326202 2.145655 3.382442 4.925103 15 H 3.485234 3.278247 2.124741 2.988630 4.523699 16 C 2.516897 1.515110 2.558884 2.920328 3.490393 17 H 3.382426 2.145651 3.326165 3.843562 4.285503 18 H 2.988703 2.124745 3.278311 3.485317 3.844566 19 O 3.987389 3.029187 3.929523 4.373935 4.656096 20 O 4.373949 3.929615 3.029082 3.987366 5.233872 21 C 4.709963 3.863543 3.863447 4.709944 5.547670 22 H 4.901645 3.924775 3.924707 4.901634 5.837239 23 H 5.723597 4.879274 4.879176 5.723578 6.499543 6 7 8 9 10 6 H 0.000000 7 C 3.956545 0.000000 8 H 4.091851 1.077269 0.000000 9 C 3.492357 1.389217 2.212757 0.000000 10 H 3.170323 2.212733 2.689089 1.077273 0.000000 11 H 2.468935 3.766347 4.479838 2.718975 2.630828 12 H 4.273668 2.719111 2.630861 3.766412 4.479925 13 C 3.490387 3.205954 4.061168 2.848392 3.507622 14 H 4.285520 3.328432 4.336038 2.791068 3.526531 15 H 3.844491 4.284950 5.091155 3.897157 4.447357 16 C 4.007595 2.848442 3.507582 3.205942 4.061220 17 H 4.925087 2.791050 3.526441 3.328381 4.336028 18 H 4.523787 3.897226 4.447344 4.284946 5.091230 19 O 5.233847 1.392909 2.081989 2.264921 3.241712 20 O 4.656063 2.264909 3.241737 1.392926 2.081986 21 C 5.547642 2.263179 3.209044 2.263194 3.209026 22 H 5.837222 2.942622 3.937708 2.942628 3.937712 23 H 6.499512 3.065338 3.850314 3.065364 3.850284 11 12 13 14 15 11 H 0.000000 12 H 4.889387 0.000000 13 C 2.214508 3.538712 0.000000 14 H 2.487465 4.214360 1.095538 0.000000 15 H 2.574099 4.218078 1.098891 1.748717 0.000000 16 C 3.538715 2.214511 1.558158 2.210964 2.183133 17 H 4.214324 2.487468 2.210967 2.367002 2.909276 18 H 4.218120 2.574117 2.183132 2.909225 2.283789 19 O 4.623055 3.185502 3.617298 3.424061 4.672257 20 O 3.185392 4.623140 3.083396 2.507907 4.072638 21 C 4.285193 4.285290 3.438652 2.833411 4.435234 22 H 4.367877 4.367947 3.094270 2.351413 3.938092 23 H 5.194437 5.194538 4.507112 3.810016 5.475405 16 17 18 19 20 16 C 0.000000 17 H 1.095540 0.000000 18 H 1.098892 1.748715 0.000000 19 O 3.083410 2.507869 4.072646 0.000000 20 O 3.617309 3.424034 4.672252 2.295985 0.000000 21 C 3.438664 2.833386 4.435219 1.424527 1.424522 22 H 3.094273 2.351397 3.938052 2.073914 2.073916 23 H 4.507121 3.809989 5.475384 2.072166 2.072167 21 22 23 21 C 0.000000 22 H 1.098660 0.000000 23 H 1.098001 1.800055 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 2.109589 0.703810 -0.726836 2 6 0 1.194052 1.364529 0.078116 3 6 0 1.193929 -1.364523 0.078217 4 6 0 2.109551 -0.703946 -0.726772 5 1 0 2.649211 1.244272 -1.502144 6 1 0 2.649144 -1.244510 -1.502029 7 6 0 -0.758522 0.694556 -0.970904 8 1 0 -0.506218 1.344458 -1.792171 9 6 0 -0.758499 -0.694661 -0.970806 10 1 0 -0.506298 -1.344631 -1.792056 11 1 0 1.088478 -2.444695 -0.012223 12 1 0 1.088630 2.444693 -0.012459 13 6 0 0.792573 -0.779002 1.416746 14 1 0 -0.180715 -1.183396 1.715710 15 1 0 1.508047 -1.141790 2.167774 16 6 0 0.792592 0.779156 1.416670 17 1 0 -0.180708 1.183606 1.715529 18 1 0 1.508018 1.141998 2.167720 19 8 0 -1.815851 1.147997 -0.185640 20 8 0 -1.815872 -1.147988 -0.185503 21 6 0 -2.404455 0.000042 0.418532 22 1 0 -2.200896 0.000111 1.498170 23 1 0 -3.487768 0.000045 0.239537 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100555 1.0126960 0.9486297 ********************************************************************** 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 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18036 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10713 -1.01317 -0.82908 -0.76590 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64377 -0.61451 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53236 -0.51151 -0.49417 -0.47020 Alpha occ. eigenvalues -- -0.44670 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37326 -0.35525 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28625 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01018 0.08377 0.11232 0.11912 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16393 0.17145 0.17764 0.19270 0.19772 Alpha virt. eigenvalues -- 0.20300 0.22882 0.23612 0.24270 0.24913 Alpha virt. eigenvalues -- 0.30440 0.31361 0.32662 0.37011 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47794 0.49140 0.50827 0.52316 Alpha virt. eigenvalues -- 0.54651 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60745 0.61336 0.61822 0.63632 0.66310 Alpha virt. eigenvalues -- 0.67864 0.71284 0.72295 0.74095 0.75192 Alpha virt. eigenvalues -- 0.77534 0.79576 0.79876 0.81066 0.82848 Alpha virt. eigenvalues -- 0.84200 0.85444 0.86452 0.88062 0.88447 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91380 0.93717 Alpha virt. eigenvalues -- 0.94028 0.95122 1.00797 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02719 1.09205 1.09918 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15181 1.18938 1.20406 1.25130 1.26444 Alpha virt. eigenvalues -- 1.36727 1.37043 1.39834 1.42715 1.43217 Alpha virt. eigenvalues -- 1.43861 1.47573 1.49205 1.52644 1.58530 Alpha virt. eigenvalues -- 1.63997 1.66107 1.72040 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77090 1.79420 1.86000 1.87774 1.88529 Alpha virt. eigenvalues -- 1.90843 1.93559 1.95824 1.97649 1.97828 Alpha virt. eigenvalues -- 1.98101 2.00055 2.01935 2.04153 2.08886 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16026 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26209 2.27979 2.29194 2.30953 2.31852 Alpha virt. eigenvalues -- 2.37118 2.40149 2.43436 2.44805 2.45142 Alpha virt. eigenvalues -- 2.48406 2.52227 2.54540 2.59887 2.62736 Alpha virt. eigenvalues -- 2.64516 2.67571 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76584 2.80385 2.86682 2.87987 2.94455 Alpha virt. eigenvalues -- 3.10579 3.13114 4.00618 4.10568 4.12768 Alpha virt. eigenvalues -- 4.25201 4.26811 4.36204 4.37021 4.44855 Alpha virt. eigenvalues -- 4.48938 4.64964 4.87450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29231 -10.23860 -10.23802 1 1 C 1S 0.00002 0.00000 -0.00002 -0.00008 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 -0.00117 0.00007 0.00019 0.00040 0.00110 7 3PX 0.00046 -0.00004 -0.00024 0.00002 -0.00054 8 3PY 0.00016 -0.00021 -0.00025 0.00017 -0.00035 9 3PZ -0.00027 0.00008 0.00019 -0.00007 0.00056 10 4XX 0.00001 0.00000 -0.00001 -0.00006 0.00003 11 4YY 0.00002 0.00001 -0.00003 -0.00006 0.00005 12 4ZZ 0.00004 0.00001 -0.00003 -0.00007 0.00004 13 4XY 0.00000 0.00001 0.00001 -0.00002 0.00001 14 4XZ 0.00002 0.00001 -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 -0.00001 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 0.00000 0.00001 0.00003 -0.00003 0.00010 21 3S 0.00115 -0.00009 -0.00079 0.00148 -0.00369 22 3PX 0.00005 0.00012 0.00019 -0.00090 0.00076 23 3PY -0.00048 0.00009 0.00067 -0.00037 0.00137 24 3PZ -0.00010 -0.00021 -0.00037 0.00000 0.00002 25 4XX 0.00002 0.00001 0.00004 -0.00005 0.00013 26 4YY -0.00002 0.00000 0.00004 -0.00020 0.00028 27 4ZZ -0.00002 0.00000 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 0.00001 -0.00002 0.00004 -0.00011 -0.00022 32 2S 0.00007 -0.00013 0.00012 -0.00041 -0.00085 33 2PX -0.00001 -0.00002 -0.00003 0.00010 0.00008 34 2PY 0.00000 0.00000 0.00006 -0.00008 -0.00015 35 2PZ 0.00001 0.00001 0.00003 -0.00003 -0.00010 36 3S -0.00070 0.00091 -0.00079 0.00148 0.00369 37 3PX 0.00007 0.00011 0.00019 -0.00090 -0.00076 38 3PY -0.00034 0.00035 -0.00067 0.00036 0.00137 39 3PZ -0.00013 -0.00020 -0.00037 0.00000 -0.00002 40 4XX -0.00001 0.00003 0.00004 -0.00005 -0.00013 41 4YY 0.00001 -0.00002 0.00004 -0.00020 -0.00028 42 4ZZ 0.00001 -0.00001 0.00003 -0.00013 -0.00020 43 4XY 0.00000 0.00002 0.00002 -0.00007 -0.00010 44 4XZ 0.00001 -0.00001 0.00003 0.00009 0.00012 45 4YZ -0.00001 0.00000 -0.00002 -0.00003 -0.00005 46 4 C 1S -0.00001 0.00002 -0.00002 -0.00008 -0.00004 47 2S -0.00005 0.00010 -0.00007 -0.00010 -0.00006 48 2PX 0.00000 0.00000 0.00002 0.00007 0.00005 49 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00000 50 2PZ 0.00000 -0.00002 0.00001 0.00003 -0.00001 51 3S 0.00069 -0.00094 0.00019 0.00041 -0.00110 52 3PX -0.00029 0.00036 -0.00024 0.00002 0.00054 53 3PY 0.00027 -0.00002 0.00025 -0.00017 -0.00035 54 3PZ 0.00021 -0.00019 0.00019 -0.00007 -0.00056 55 4XX -0.00001 0.00001 -0.00001 -0.00006 -0.00003 56 4YY -0.00001 0.00002 -0.00003 -0.00006 -0.00005 57 4ZZ -0.00001 0.00004 -0.00003 -0.00007 -0.00004 58 4XY -0.00001 -0.00001 -0.00001 0.00002 0.00001 59 4XZ -0.00001 0.00002 -0.00002 0.00000 -0.00001 60 4YZ 0.00000 0.00001 0.00000 -0.00006 -0.00006 61 5 H 1S 0.00001 0.00002 0.00003 0.00001 0.00002 62 2S -0.00008 0.00006 0.00012 -0.00020 0.00028 63 6 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00002 64 2S 0.00009 -0.00004 0.00012 -0.00020 -0.00028 65 7 C 1S 0.00001 0.00000 -0.00012 0.70274 -0.70166 66 2S 0.00028 0.00014 -0.00038 0.03464 -0.03557 67 2PX -0.00026 -0.00003 -0.00006 -0.00041 0.00036 68 2PY 0.00014 0.00006 0.00014 0.00024 0.00010 69 2PZ 0.00021 0.00003 0.00002 0.00060 -0.00067 70 3S -0.00223 -0.00037 0.00089 -0.00718 0.01898 71 3PX 0.00110 -0.00008 -0.00066 -0.00005 -0.00024 72 3PY -0.00060 -0.00023 -0.00057 -0.00047 -0.00480 73 3PZ -0.00095 0.00016 0.00080 -0.00080 0.00264 74 4XX 0.00012 0.00000 0.00007 -0.00640 0.00611 75 4YY 0.00013 -0.00007 -0.00003 -0.00645 0.00589 76 4ZZ 0.00006 -0.00002 -0.00003 -0.00635 0.00604 77 4XY -0.00007 -0.00004 0.00004 -0.00009 -0.00002 78 4XZ -0.00007 -0.00001 -0.00018 -0.00019 0.00019 79 4YZ 0.00006 0.00005 0.00000 -0.00007 0.00001 80 8 H 1S 0.00009 0.00008 0.00006 -0.00026 0.00012 81 2S 0.00000 0.00012 0.00039 0.00140 -0.00070 82 9 C 1S -0.00001 0.00001 -0.00012 0.70132 0.70308 83 2S -0.00003 0.00031 -0.00038 0.03456 0.03564 84 2PX 0.00011 -0.00024 -0.00006 -0.00041 -0.00036 85 2PY 0.00002 -0.00015 -0.00014 -0.00024 0.00010 86 2PZ -0.00009 0.00019 0.00002 0.00060 0.00067 87 3S 0.00090 -0.00207 0.00089 -0.00714 -0.01900 88 3PX -0.00067 0.00088 -0.00066 -0.00005 0.00024 89 3PY -0.00013 0.00063 0.00057 0.00048 -0.00480 90 3PZ 0.00066 -0.00071 0.00080 -0.00080 -0.00264 91 4XX -0.00007 0.00010 0.00007 -0.00638 -0.00612 92 4YY -0.00013 0.00007 -0.00003 -0.00644 -0.00590 93 4ZZ -0.00005 0.00004 -0.00003 -0.00634 -0.00605 94 4XY 0.00000 0.00008 -0.00004 0.00009 -0.00002 95 4XZ 0.00003 -0.00006 -0.00018 -0.00019 -0.00019 96 4YZ -0.00001 -0.00007 0.00000 0.00007 0.00001 97 10 H 1S 0.00002 0.00012 0.00006 -0.00026 -0.00012 98 2S 0.00010 0.00007 0.00039 0.00139 0.00070 99 11 H 1S 0.00000 -0.00001 -0.00002 -0.00006 -0.00005 100 2S -0.00007 0.00007 -0.00025 -0.00007 0.00001 101 12 H 1S -0.00001 -0.00001 -0.00002 -0.00006 0.00005 102 2S 0.00010 -0.00003 -0.00025 -0.00007 -0.00001 103 13 C 1S -0.00001 -0.00001 -0.00002 -0.00010 -0.00014 104 2S -0.00005 -0.00003 -0.00005 -0.00012 -0.00029 105 2PX 0.00003 -0.00001 0.00006 0.00013 0.00015 106 2PY -0.00001 0.00000 -0.00004 -0.00004 0.00001 107 2PZ 0.00001 -0.00003 0.00000 0.00020 0.00028 108 3S 0.00048 0.00012 0.00051 -0.00023 0.00028 109 3PX -0.00002 -0.00012 -0.00002 -0.00054 -0.00141 110 3PY 0.00012 -0.00016 -0.00001 0.00019 0.00084 111 3PZ -0.00036 0.00029 -0.00041 -0.00027 -0.00056 112 4XX -0.00002 0.00001 -0.00003 -0.00006 -0.00011 113 4YY -0.00001 -0.00001 -0.00002 -0.00010 -0.00010 114 4ZZ -0.00001 -0.00003 0.00002 -0.00011 -0.00016 115 4XY 0.00000 0.00000 0.00002 0.00001 -0.00005 116 4XZ -0.00002 0.00002 -0.00003 -0.00001 -0.00003 117 4YZ -0.00001 0.00000 0.00001 0.00004 -0.00003 118 14 H 1S -0.00006 0.00008 -0.00007 -0.00004 -0.00018 119 2S 0.00012 -0.00043 0.00010 -0.00027 -0.00023 120 15 H 1S 0.00001 -0.00003 0.00001 0.00005 0.00013 121 2S 0.00009 -0.00009 0.00012 0.00049 0.00083 122 16 C 1S 0.00000 -0.00001 -0.00002 -0.00010 0.00014 123 2S 0.00000 -0.00006 -0.00005 -0.00012 0.00029 124 2PX -0.00002 0.00001 0.00006 0.00013 -0.00015 125 2PY 0.00000 0.00001 0.00004 0.00004 0.00001 126 2PZ -0.00003 -0.00001 0.00000 0.00020 -0.00027 127 3S -0.00016 0.00047 0.00051 -0.00023 -0.00029 128 3PX -0.00009 -0.00008 -0.00002 -0.00054 0.00141 129 3PY 0.00020 -0.00002 0.00001 -0.00019 0.00084 130 3PZ 0.00044 -0.00014 -0.00041 -0.00027 0.00056 131 4XX 0.00002 -0.00001 -0.00003 -0.00006 0.00011 132 4YY -0.00001 -0.00001 -0.00002 -0.00010 0.00010 133 4ZZ -0.00002 -0.00002 0.00002 -0.00011 0.00016 134 4XY 0.00000 0.00000 -0.00002 -0.00001 -0.00005 135 4XZ 0.00003 0.00000 -0.00003 -0.00001 0.00003 136 4YZ 0.00000 0.00001 -0.00001 -0.00004 -0.00003 137 17 H 1S 0.00010 -0.00001 -0.00007 -0.00004 0.00018 138 2S -0.00042 -0.00014 0.00010 -0.00027 0.00023 139 18 H 1S -0.00003 -0.00001 0.00001 0.00005 -0.00013 140 2S -0.00012 0.00003 0.00012 0.00049 -0.00082 141 19 O 1S 0.95176 0.28217 -0.00007 -0.00003 0.00014 142 2S 0.02465 0.00738 0.00001 0.00009 0.00035 143 2PX 0.00025 0.00007 0.00009 -0.00008 0.00006 144 2PY -0.00085 -0.00023 0.00000 -0.00004 -0.00003 145 2PZ -0.00010 -0.00001 -0.00006 0.00006 -0.00002 146 3S 0.01271 0.00357 0.00114 0.00001 -0.00351 147 3PX 0.00037 0.00000 -0.00053 0.00028 -0.00045 148 3PY -0.00034 -0.00020 0.00039 0.00072 0.00031 149 3PZ -0.00014 -0.00004 0.00039 -0.00014 -0.00008 150 4XX -0.00789 -0.00231 -0.00010 -0.00015 0.00038 151 4YY -0.00795 -0.00240 -0.00050 -0.00004 0.00038 152 4ZZ -0.00789 -0.00232 -0.00002 -0.00008 0.00034 153 4XY -0.00001 0.00000 -0.00016 0.00009 -0.00017 154 4XZ 0.00003 0.00003 0.00020 0.00032 -0.00037 155 4YZ 0.00002 0.00001 0.00020 -0.00004 0.00013 156 20 O 1S -0.28216 0.95176 -0.00007 -0.00003 -0.00014 157 2S -0.00725 0.02469 0.00001 0.00009 -0.00035 158 2PX -0.00008 0.00025 0.00009 -0.00008 -0.00006 159 2PY -0.00027 0.00084 0.00000 0.00004 -0.00003 160 2PZ 0.00004 -0.00009 -0.00006 0.00006 0.00002 161 3S -0.00394 0.01260 0.00114 0.00000 0.00351 162 3PX -0.00020 0.00031 -0.00053 0.00028 0.00045 163 3PY -0.00002 0.00039 -0.00039 -0.00072 0.00031 164 3PZ 0.00004 -0.00014 0.00039 -0.00014 0.00008 165 4XX 0.00236 -0.00787 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0.00008 0.00000 0.00000 0.00003 186 22 H 1S 0.00005 0.00010 -0.00007 -0.00013 0.00000 187 2S 0.00008 0.00015 0.00276 -0.00005 0.00000 188 23 H 1S 0.00008 0.00016 -0.00018 -0.00007 0.00000 189 2S 0.00006 0.00012 0.00240 0.00015 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -10.18643 -10.18641 -10.18036 -10.18019 -10.16936 1 1 C 1S -0.01103 0.01277 -0.00068 0.00056 0.70354 2 2S -0.00007 0.00020 -0.00022 0.00022 0.03494 3 2PX 0.00001 0.00013 0.00005 -0.00008 -0.00024 4 2PY 0.00014 -0.00007 0.00007 0.00004 0.00014 5 2PZ 0.00012 -0.00017 -0.00011 0.00007 -0.00002 6 3S -0.01053 0.00388 0.00052 -0.00042 -0.00766 7 3PX 0.00394 -0.00142 -0.00034 0.00050 0.00093 8 3PY 0.00110 0.00036 0.00003 -0.00006 -0.00066 9 3PZ -0.00424 0.00135 0.00032 -0.00030 -0.00042 10 4XX 0.00021 -0.00024 -0.00007 0.00004 -0.00673 11 4YY 0.00029 -0.00023 -0.00002 0.00003 -0.00678 12 4ZZ 0.00023 -0.00028 -0.00004 0.00003 -0.00666 13 4XY -0.00009 0.00013 -0.00007 0.00002 0.00000 14 4XZ -0.00003 0.00003 -0.00005 0.00004 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-0.000156 0.000017 -0.000001 0.005698 -0.000199 -0.000050 6 H 0.005698 -0.000199 -0.000050 -0.000156 0.000017 -0.000001 7 C -0.014421 0.000554 0.000341 -0.004120 -0.010503 0.002064 8 H 0.000286 -0.000050 0.000003 0.000461 0.000522 -0.000059 9 C -0.004126 -0.010500 0.002065 -0.014418 0.000554 0.000341 10 H 0.000462 0.000522 -0.000059 0.000286 -0.000050 0.000003 11 H -0.051197 -0.000666 -0.000656 0.005215 -0.000156 -0.000112 12 H 0.005215 -0.000156 -0.000112 -0.051198 -0.000666 -0.000656 13 C 5.060551 0.352752 0.375826 0.333676 -0.027673 -0.034064 14 H 0.352752 0.605941 -0.042572 -0.027674 -0.012410 0.004405 15 H 0.375826 -0.042572 0.602106 -0.034062 0.004406 -0.012450 16 C 0.333676 -0.027674 -0.034062 5.060547 0.352750 0.375828 17 H -0.027673 -0.012410 0.004406 0.352750 0.605945 -0.042574 18 H -0.034064 0.004405 -0.012450 0.375828 -0.042574 0.602108 19 O 0.000320 0.000123 -0.000028 -0.004493 0.013072 0.000029 20 O -0.004492 0.013070 0.000029 0.000320 0.000123 -0.000028 21 C -0.000444 -0.000290 -0.000014 -0.000445 -0.000290 -0.000014 22 H 0.000522 -0.001799 0.000088 0.000522 -0.001799 0.000088 23 H 0.000065 0.000258 -0.000002 0.000065 0.000258 -0.000002 19 20 21 22 23 1 C 0.000580 0.000474 -0.000126 -0.000061 0.000006 2 C -0.010800 -0.000388 0.000261 0.000713 -0.000074 3 C -0.000388 -0.010801 0.000261 0.000713 -0.000074 4 C 0.000474 0.000580 -0.000126 -0.000061 0.000006 5 H -0.000014 0.000001 0.000000 0.000000 0.000000 6 H 0.000001 -0.000014 0.000000 0.000000 0.000000 7 C 0.230634 -0.039161 -0.058170 0.004885 0.003980 8 H -0.036733 0.002500 0.005649 -0.000394 0.000082 9 C -0.039162 0.230625 -0.058171 0.004884 0.003981 10 H 0.002500 -0.036734 0.005648 -0.000394 0.000082 11 H -0.000011 0.000524 -0.000038 0.000009 0.000000 12 H 0.000524 -0.000011 -0.000038 0.000009 0.000000 13 C 0.000320 -0.004492 -0.000444 0.000522 0.000065 14 H 0.000123 0.013070 -0.000290 -0.001799 0.000258 15 H -0.000028 0.000029 -0.000014 0.000088 -0.000002 16 C -0.004493 0.000320 -0.000445 0.000522 0.000065 17 H 0.013072 0.000123 -0.000290 -0.001799 0.000258 18 H 0.000029 -0.000028 -0.000014 0.000088 -0.000002 19 O 8.190589 -0.042474 0.255631 -0.050904 -0.035478 20 O -0.042474 8.190603 0.255638 -0.050904 -0.035479 21 C 0.255631 0.255638 4.669087 0.360630 0.366200 22 H -0.050904 -0.050904 0.360630 0.665398 -0.072749 23 H -0.035478 -0.035479 0.366200 -0.072749 0.618341 Mulliken charges: 1 1 C -0.110660 2 C -0.149477 3 C -0.149478 4 C -0.110662 5 H 0.115827 6 H 0.115826 7 C 0.074802 8 H 0.168164 9 C 0.074791 10 H 0.168161 11 H 0.122807 12 H 0.122806 13 C -0.285501 14 H 0.146524 15 H 0.146377 16 C -0.285508 17 H 0.146525 18 H 0.146376 19 O -0.473993 20 O -0.474003 21 C 0.199162 22 H 0.140603 23 H 0.150532 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005166 2 C -0.026671 3 C -0.026671 4 C 0.005164 7 C 0.242966 9 C 0.242951 13 C 0.007400 16 C 0.007393 19 O -0.473993 20 O -0.474003 21 C 0.490297 Electronic spatial extent (au): = 1462.9352 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2919 Y= 0.0001 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0587 YY= -66.2586 ZZ= -61.0978 XY= -0.0002 XZ= -2.5914 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5870 YY= -1.7869 ZZ= 3.3739 XY= -0.0002 XZ= -2.5914 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3440 YYY= -0.0006 ZZZ= -4.5868 XYY= 4.5873 XXY= 0.0010 XXZ= 2.3253 XZZ= -4.2953 YZZ= 0.0003 YYZ= -4.6289 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3990 YYYY= -454.0305 ZZZZ= -400.8068 XXXY= -0.0023 XXXZ= -25.2346 YYYX= 0.0001 YYYZ= 0.0002 ZZZX= 1.4108 ZZZY= -0.0014 XXYY= -270.3235 XXZZ= -230.4652 YYZZ= -137.0198 XXYZ= 0.0013 YYXZ= -2.4751 ZZXY= 0.0004 N-N= 6.505230770380D+02 E-N=-2.466014721143D+03 KE= 4.958563010516D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176837 29.026230 2 O -19.176830 29.026278 3 O -10.292310 15.888382 4 O -10.238599 15.880971 5 O -10.238017 15.892085 6 O -10.186434 15.889994 7 O -10.186413 15.884522 8 O -10.180363 15.882763 9 O -10.180186 15.889177 10 O -10.169362 15.876088 11 O -10.168859 15.885790 12 O -1.107127 2.296509 13 O -1.013173 2.785702 14 O -0.829084 1.400510 15 O -0.765898 1.721634 16 O -0.733690 1.473760 17 O -0.728675 1.513921 18 O -0.643769 1.895179 19 O -0.614510 1.756410 20 O -0.603977 1.457275 21 O -0.584675 1.408520 22 O -0.532358 1.336069 23 O -0.511508 1.178771 24 O -0.494175 0.996072 25 O -0.470196 1.352484 26 O -0.446704 1.573935 27 O -0.443555 1.142256 28 O -0.441062 1.574456 29 O -0.405576 1.357472 30 O -0.397902 1.212948 31 O -0.389630 1.719083 32 O -0.384144 1.292313 33 O -0.373263 1.574621 34 O -0.355250 2.367365 35 O -0.348812 1.413685 36 O -0.328576 1.796835 37 O -0.319424 1.469883 38 O -0.317079 1.391341 39 O -0.286252 1.368567 40 O -0.198000 1.279605 41 O -0.185601 1.798687 42 V -0.006977 1.479620 43 V 0.010181 1.673666 44 V 0.083770 0.939876 45 V 0.112319 0.984338 46 V 0.119120 1.771716 47 V 0.122466 1.841705 48 V 0.123158 1.000068 49 V 0.135169 1.073536 50 V 0.144246 1.535746 51 V 0.145263 1.041252 52 V 0.163925 1.653021 53 V 0.171447 1.388944 54 V 0.177644 1.367550 55 V 0.192704 1.270969 56 V 0.197721 2.353036 57 V 0.203004 1.219678 58 V 0.228815 1.314942 59 V 0.236115 1.143409 60 V 0.242696 1.411932 61 V 0.249130 1.439855 62 V 0.304401 1.683434 63 V 0.313614 1.479600 64 V 0.326622 1.752507 65 V 0.370111 2.525424 66 V 0.432155 1.929602 67 V 0.473978 1.814194 68 V 0.477944 1.842598 69 V 0.491399 1.615902 70 V 0.508273 2.036071 71 V 0.523157 2.095895 72 V 0.546507 2.522756 73 V 0.547872 1.755649 74 V 0.548669 2.108020 75 V 0.568897 2.371417 76 V 0.579354 2.171806 77 V 0.607446 2.323656 78 V 0.613359 1.951016 79 V 0.618222 1.942363 80 V 0.636317 2.359061 81 V 0.663101 2.521635 82 V 0.678638 2.532031 83 V 0.712839 2.399726 84 V 0.722948 2.418591 85 V 0.740949 2.512551 86 V 0.751916 2.579597 87 V 0.775339 2.173998 88 V 0.795756 2.393444 89 V 0.798762 2.614824 90 V 0.810663 2.533618 91 V 0.828479 2.500891 92 V 0.841996 2.285389 93 V 0.854436 2.766163 94 V 0.864518 2.706307 95 V 0.880619 2.597233 96 V 0.884471 2.488864 97 V 0.885196 2.711247 98 V 0.887090 2.868006 99 V 0.898057 2.577370 100 V 0.913803 2.700587 101 V 0.937174 2.656074 102 V 0.940278 2.589281 103 V 0.951222 2.714838 104 V 1.007967 2.256235 105 V 1.014397 2.335472 106 V 1.022972 2.836243 107 V 1.027193 2.465808 108 V 1.092047 3.076249 109 V 1.099176 2.655304 110 V 1.114143 2.822348 111 V 1.149191 2.615962 112 V 1.151811 2.999935 113 V 1.189380 2.470833 114 V 1.204062 2.547921 115 V 1.251297 2.394830 116 V 1.264442 2.522737 117 V 1.367272 2.620179 118 V 1.370432 2.851948 119 V 1.398344 2.557566 120 V 1.427155 2.655780 121 V 1.432168 2.569782 122 V 1.438606 2.643347 123 V 1.475733 2.604471 124 V 1.492054 2.727511 125 V 1.526436 2.731791 126 V 1.585305 2.729156 127 V 1.639972 2.848223 128 V 1.661074 2.867754 129 V 1.720401 2.847911 130 V 1.723417 2.955704 131 V 1.758450 2.889991 132 V 1.770896 3.084119 133 V 1.794202 3.089680 134 V 1.859997 3.080303 135 V 1.877740 3.223166 136 V 1.885292 3.368958 137 V 1.908433 3.243746 138 V 1.935590 3.247649 139 V 1.958243 3.420378 140 V 1.976492 3.549542 141 V 1.978282 3.712980 142 V 1.981007 3.536917 143 V 2.000548 3.502649 144 V 2.019345 3.666129 145 V 2.041528 3.521302 146 V 2.088856 3.490863 147 V 2.120258 3.689690 148 V 2.140782 3.517675 149 V 2.160263 3.640895 150 V 2.230031 3.505801 151 V 2.254890 3.549560 152 V 2.262092 3.557702 153 V 2.279790 3.600082 154 V 2.291937 3.680177 155 V 2.309526 3.817493 156 V 2.318515 3.601861 157 V 2.371180 3.779069 158 V 2.401492 3.844876 159 V 2.434364 3.875187 160 V 2.448046 3.771090 161 V 2.451423 3.854438 162 V 2.484061 3.927444 163 V 2.522273 3.909363 164 V 2.545401 4.007246 165 V 2.598870 4.362494 166 V 2.627361 4.427678 167 V 2.645162 4.262092 168 V 2.675715 4.223319 169 V 2.692962 4.304411 170 V 2.694418 4.369137 171 V 2.736161 4.291609 172 V 2.765836 4.302924 173 V 2.803849 4.577473 174 V 2.866823 4.485872 175 V 2.879870 4.651800 176 V 2.944552 4.768071 177 V 3.105786 4.916534 178 V 3.131141 4.838648 179 V 4.006181 10.862389 180 V 4.105676 10.794419 181 V 4.127679 10.147676 182 V 4.252013 10.394784 183 V 4.268109 10.249957 184 V 4.362042 10.479336 185 V 4.370214 10.258819 186 V 4.448551 10.340455 187 V 4.489378 10.367800 188 V 4.649643 10.705347 189 V 4.874503 11.552507 Total kinetic energy from orbitals= 4.958563010516D+02 1|1| IMPERIAL COLLEGE-CHWS-271|FTS|RB3LYP|6-31G(d)|C9H12O2|MW4015|16-N ov-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity gfprint integral=grid=ultrafine pop=full||Title Card Required||0, 1|C,2.1182936849,0.7040658745,-0.6571739752|C,1.1760126596,1.364626054 6,0.1164355366|C,1.1761506034,-1.3644257025,0.1162919697|C,2.118390361 5,-0.7036900799,-0.6572357007|H,2.6837567951,1.2446497129,-1.413755711 |H,2.6839265908,-1.244132321,-1.4138625841|C,-0.739928901,0.6945657022 ,-0.9980315957|H,-0.4600777249,1.3445667078,-1.8102451687|C,-0.7397754 261,-0.6946516332,-0.9980549953|H,-0.4599014224,-1.3445221359,-1.81037 03093|H,1.0739209697,-2.4445996204,0.0222440345|H,1.0736072886,2.44478 77732,0.022444903|C,0.7297315898,-0.7790650807,1.4405434935|H,-0.25306 53253,-1.1835773224,1.7064093024|H,1.4194507619,-1.1418550039,2.215290 2314|C,0.7296026478,0.7790933098,1.4406058903|H,-0.2532802973,1.183424 4284,1.7064367501|H,1.419202919,1.1419336785,2.2154367136|O,-1.8232367 172,1.1478358698,-0.2489086543|O,-1.8230394502,-1.1481488631,-0.248974 4093|C,-2.4318113681,-0.0002290107,0.3349254742|H,-2.2648548756,-0.000 2402857,1.4208254272|H,-3.5084563639,-0.0003110519,0.1194213773||Versi on=EM64W-G09RevD.01|State=1-A|HF=-500.488669|RMSD=7.454e-009|RMSF=1.41 6e-005|Dipole=-0.1114352,0.0000216,-0.1023527|Quadrupole=-1.0455242,-1 .3285268,2.374051,0.0000527,-2.0467993,-0.0003353|PG=C01 [X(C9H12O2)]| |@ KNOWLEDGE IS EXPERIMENT'S DAUGHTER. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 0 days 0 hours 19 minutes 23.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 15:45:11 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: "H:\y3com\exercise (2)\E2EXO631G.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.1182936849,0.7040658745,-0.6571739752 C,0,1.1760126596,1.3646260546,0.1164355366 C,0,1.1761506034,-1.3644257025,0.1162919697 C,0,2.1183903615,-0.7036900799,-0.6572357007 H,0,2.6837567951,1.2446497129,-1.413755711 H,0,2.6839265908,-1.244132321,-1.4138625841 C,0,-0.739928901,0.6945657022,-0.9980315957 H,0,-0.4600777249,1.3445667078,-1.8102451687 C,0,-0.7397754261,-0.6946516332,-0.9980549953 H,0,-0.4599014224,-1.3445221359,-1.8103703093 H,0,1.0739209697,-2.4445996204,0.0222440345 H,0,1.0736072886,2.4447877732,0.022444903 C,0,0.7297315898,-0.7790650807,1.4405434935 H,0,-0.2530653253,-1.1835773224,1.7064093024 H,0,1.4194507619,-1.1418550039,2.2152902314 C,0,0.7296026478,0.7790933098,1.4406058903 H,0,-0.2532802973,1.1834244284,1.7064367501 H,0,1.419202919,1.1419336785,2.2154367136 O,0,-1.8232367172,1.1478358698,-0.2489086543 O,0,-1.8230394502,-1.1481488631,-0.2489744093 C,0,-2.4318113681,-0.0002290107,0.3349254742 H,0,-2.2648548756,-0.0002402857,1.4208254272 H,0,-3.5084563639,-0.0003110519,0.1194213773 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(1,4) 1.4078 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.3156 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5151 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3866 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.3154 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0891 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5151 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0883 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0773 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3892 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.3929 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0773 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.3929 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0955 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0989 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5582 calculate D2E/DX2 analytically ! ! R20 R(14,22) 2.3514 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0955 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.0989 calculate D2E/DX2 analytically ! ! R23 R(17,22) 2.3514 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4245 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4245 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0987 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.098 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.4541 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.2858 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7791 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 98.9692 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.2247 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.2465 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 99.6521 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 93.7279 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.5326 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 98.9727 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 119.224 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.2447 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 99.6524 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 93.7315 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.5317 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.4528 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.7793 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.2863 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 88.4716 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 106.8154 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 106.8877 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 127.1093 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 114.2788 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 108.9963 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 106.8191 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 88.4773 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 106.889 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 127.1064 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 108.9945 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 114.277 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.4982 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.6817 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.7311 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.668 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 111.6633 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.2788 calculate D2E/DX2 analytically ! ! A37 A(13,14,22) 123.5201 calculate D2E/DX2 analytically ! ! A38 A(2,16,13) 112.7309 calculate D2E/DX2 analytically ! ! A39 A(2,16,17) 109.4982 calculate D2E/DX2 analytically ! ! A40 A(2,16,18) 107.6823 calculate D2E/DX2 analytically ! ! A41 A(13,16,17) 111.6635 calculate D2E/DX2 analytically ! ! A42 A(13,16,18) 109.2787 calculate D2E/DX2 analytically ! ! A43 A(17,16,18) 105.6676 calculate D2E/DX2 analytically ! ! A44 A(16,17,22) 123.5216 calculate D2E/DX2 analytically ! ! A45 A(7,19,21) 106.8828 calculate D2E/DX2 analytically ! ! A46 A(9,20,21) 106.8832 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 107.3902 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 109.8873 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 109.7869 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 109.8879 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 109.7874 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 110.0596 calculate D2E/DX2 analytically ! ! A53 A(14,22,17) 60.4393 calculate D2E/DX2 analytically ! ! A54 A(14,22,21) 104.4812 calculate D2E/DX2 analytically ! ! A55 A(17,22,21) 104.4805 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -65.2476 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -171.6749 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 34.4373 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 100.8413 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -5.586 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -159.4738 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0023 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 166.1613 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -166.1589 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -71.9727 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 56.5224 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) 173.0815 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 49.9126 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.4077 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) -65.0332 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 166.6063 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -64.8986 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) 51.6605 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -32.6187 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -157.5736 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 87.9969 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 70.0226 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -54.9322 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -169.3617 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 172.5749 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 47.62 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -66.8095 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 65.2482 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -100.8383 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 171.6778 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 5.5913 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -34.4426 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 159.4709 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -56.5227 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 71.9722 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) -173.082 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.4084 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -49.9136 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) 65.0322 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 64.8978 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -166.6073 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) -51.6615 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 157.5808 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -87.9896 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 32.6259 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 54.9335 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 169.3632 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -70.0213 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -47.6207 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 66.809 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -172.5755 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.0001 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -101.178 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) 115.1524 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 101.1686 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.0093 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) -143.6789 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) -115.1501 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) 143.6719 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) 0.0024 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) -109.4621 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) 154.4322 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) 5.6412 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) 109.4624 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) -5.645 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) -154.4255 calculate D2E/DX2 analytically ! ! D68 D(3,13,14,22) -101.4524 calculate D2E/DX2 analytically ! ! D69 D(15,13,14,22) 142.8287 calculate D2E/DX2 analytically ! ! D70 D(16,13,14,22) 24.1186 calculate D2E/DX2 analytically ! ! D71 D(3,13,16,2) -0.0039 calculate D2E/DX2 analytically ! ! D72 D(3,13,16,17) 123.7617 calculate D2E/DX2 analytically ! ! D73 D(3,13,16,18) -119.7012 calculate D2E/DX2 analytically ! ! D74 D(14,13,16,2) -123.7695 calculate D2E/DX2 analytically ! ! D75 D(14,13,16,17) -0.0039 calculate D2E/DX2 analytically ! ! D76 D(14,13,16,18) 116.5332 calculate D2E/DX2 analytically ! ! D77 D(15,13,16,2) 119.6929 calculate D2E/DX2 analytically ! ! D78 D(15,13,16,17) -116.5416 calculate D2E/DX2 analytically ! ! D79 D(15,13,16,18) -0.0044 calculate D2E/DX2 analytically ! ! D80 D(13,14,22,17) -26.0695 calculate D2E/DX2 analytically ! ! D81 D(13,14,22,21) 72.5818 calculate D2E/DX2 analytically ! ! D82 D(2,16,17,22) 101.458 calculate D2E/DX2 analytically ! ! D83 D(13,16,17,22) -24.1128 calculate D2E/DX2 analytically ! ! D84 D(18,16,17,22) -142.8226 calculate D2E/DX2 analytically ! ! D85 D(16,17,22,14) 26.067 calculate D2E/DX2 analytically ! ! D86 D(16,17,22,21) -72.5854 calculate D2E/DX2 analytically ! ! D87 D(7,19,21,20) -9.034 calculate D2E/DX2 analytically ! ! D88 D(7,19,21,22) 110.463 calculate D2E/DX2 analytically ! ! D89 D(7,19,21,23) -128.3535 calculate D2E/DX2 analytically ! ! D90 D(9,20,21,19) 9.0355 calculate D2E/DX2 analytically ! ! D91 D(9,20,21,22) -110.4612 calculate D2E/DX2 analytically ! ! D92 D(9,20,21,23) 128.3547 calculate D2E/DX2 analytically ! ! D93 D(19,21,22,14) -90.301 calculate D2E/DX2 analytically ! ! D94 D(19,21,22,17) -27.6592 calculate D2E/DX2 analytically ! ! D95 D(20,21,22,14) 27.6588 calculate D2E/DX2 analytically ! ! D96 D(20,21,22,17) 90.3007 calculate D2E/DX2 analytically ! ! D97 D(23,21,22,14) 148.6794 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,17) -148.6788 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 2.118294 0.704066 -0.657174 2 6 0 1.176013 1.364626 0.116436 3 6 0 1.176151 -1.364426 0.116292 4 6 0 2.118390 -0.703690 -0.657236 5 1 0 2.683757 1.244650 -1.413756 6 1 0 2.683927 -1.244132 -1.413863 7 6 0 -0.739929 0.694566 -0.998032 8 1 0 -0.460078 1.344567 -1.810245 9 6 0 -0.739775 -0.694652 -0.998055 10 1 0 -0.459901 -1.344522 -1.810370 11 1 0 1.073921 -2.444600 0.022244 12 1 0 1.073607 2.444788 0.022445 13 6 0 0.729732 -0.779065 1.440543 14 1 0 -0.253065 -1.183577 1.706409 15 1 0 1.419451 -1.141855 2.215290 16 6 0 0.729603 0.779093 1.440606 17 1 0 -0.253280 1.183424 1.706437 18 1 0 1.419203 1.141934 2.215437 19 8 0 -1.823237 1.147836 -0.248909 20 8 0 -1.823039 -1.148149 -0.248974 21 6 0 -2.431811 -0.000229 0.334925 22 1 0 -2.264855 -0.000240 1.420825 23 1 0 -3.508456 -0.000311 0.119421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386616 0.000000 3 C 2.400946 2.729052 0.000000 4 C 1.407756 2.400953 1.386626 0.000000 5 H 1.088299 2.151551 3.379526 2.165177 0.000000 6 H 2.165178 3.379532 2.151565 1.088298 2.488782 7 C 2.878491 2.315567 3.025314 3.200195 3.492426 8 H 2.896172 2.527705 3.705054 3.489023 3.170313 9 C 3.200183 3.025386 2.315413 2.878429 3.956548 10 H 3.489078 3.705169 2.527665 2.896200 4.091907 11 H 3.386210 3.811757 1.089069 2.140882 4.273667 12 H 2.140879 1.089069 3.811749 3.386215 2.468924 13 C 2.920308 2.558875 1.515117 2.516889 4.007575 14 H 3.843575 3.326202 2.145655 3.382442 4.925103 15 H 3.485234 3.278247 2.124741 2.988630 4.523699 16 C 2.516897 1.515110 2.558884 2.920328 3.490393 17 H 3.382426 2.145651 3.326165 3.843562 4.285503 18 H 2.988703 2.124745 3.278311 3.485317 3.844566 19 O 3.987389 3.029187 3.929523 4.373935 4.656096 20 O 4.373949 3.929615 3.029082 3.987366 5.233872 21 C 4.709963 3.863543 3.863447 4.709944 5.547670 22 H 4.901645 3.924775 3.924707 4.901634 5.837239 23 H 5.723597 4.879274 4.879176 5.723578 6.499543 6 7 8 9 10 6 H 0.000000 7 C 3.956545 0.000000 8 H 4.091851 1.077269 0.000000 9 C 3.492357 1.389217 2.212757 0.000000 10 H 3.170323 2.212733 2.689089 1.077273 0.000000 11 H 2.468935 3.766347 4.479838 2.718975 2.630828 12 H 4.273668 2.719111 2.630861 3.766412 4.479925 13 C 3.490387 3.205954 4.061168 2.848392 3.507622 14 H 4.285520 3.328432 4.336038 2.791068 3.526531 15 H 3.844491 4.284950 5.091155 3.897157 4.447357 16 C 4.007595 2.848442 3.507582 3.205942 4.061220 17 H 4.925087 2.791050 3.526441 3.328381 4.336028 18 H 4.523787 3.897226 4.447344 4.284946 5.091230 19 O 5.233847 1.392909 2.081989 2.264921 3.241712 20 O 4.656063 2.264909 3.241737 1.392926 2.081986 21 C 5.547642 2.263179 3.209044 2.263194 3.209026 22 H 5.837222 2.942622 3.937708 2.942628 3.937712 23 H 6.499512 3.065338 3.850314 3.065364 3.850284 11 12 13 14 15 11 H 0.000000 12 H 4.889387 0.000000 13 C 2.214508 3.538712 0.000000 14 H 2.487465 4.214360 1.095538 0.000000 15 H 2.574099 4.218078 1.098891 1.748717 0.000000 16 C 3.538715 2.214511 1.558158 2.210964 2.183133 17 H 4.214324 2.487468 2.210967 2.367002 2.909276 18 H 4.218120 2.574117 2.183132 2.909225 2.283789 19 O 4.623055 3.185502 3.617298 3.424061 4.672257 20 O 3.185392 4.623140 3.083396 2.507907 4.072638 21 C 4.285193 4.285290 3.438652 2.833411 4.435234 22 H 4.367877 4.367947 3.094270 2.351413 3.938092 23 H 5.194437 5.194538 4.507112 3.810016 5.475405 16 17 18 19 20 16 C 0.000000 17 H 1.095540 0.000000 18 H 1.098892 1.748715 0.000000 19 O 3.083410 2.507869 4.072646 0.000000 20 O 3.617309 3.424034 4.672252 2.295985 0.000000 21 C 3.438664 2.833386 4.435219 1.424527 1.424522 22 H 3.094273 2.351397 3.938052 2.073914 2.073916 23 H 4.507121 3.809989 5.475384 2.072166 2.072167 21 22 23 21 C 0.000000 22 H 1.098660 0.000000 23 H 1.098001 1.800055 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 2.109589 0.703810 -0.726836 2 6 0 1.194052 1.364529 0.078116 3 6 0 1.193929 -1.364523 0.078217 4 6 0 2.109551 -0.703946 -0.726772 5 1 0 2.649211 1.244272 -1.502144 6 1 0 2.649144 -1.244510 -1.502029 7 6 0 -0.758522 0.694556 -0.970904 8 1 0 -0.506218 1.344458 -1.792171 9 6 0 -0.758499 -0.694661 -0.970806 10 1 0 -0.506298 -1.344631 -1.792056 11 1 0 1.088478 -2.444695 -0.012223 12 1 0 1.088630 2.444693 -0.012459 13 6 0 0.792573 -0.779002 1.416746 14 1 0 -0.180715 -1.183396 1.715710 15 1 0 1.508047 -1.141790 2.167774 16 6 0 0.792592 0.779156 1.416670 17 1 0 -0.180708 1.183606 1.715529 18 1 0 1.508018 1.141998 2.167720 19 8 0 -1.815851 1.147997 -0.185640 20 8 0 -1.815872 -1.147988 -0.185503 21 6 0 -2.404455 0.000042 0.418532 22 1 0 -2.200896 0.000111 1.498170 23 1 0 -3.487768 0.000045 0.239537 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100555 1.0126960 0.9486297 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.986544644689 1.330007516360 -1.373520202725 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 3.986544644689 1.330007516360 -1.373520202725 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 3.986544644689 1.330007516360 -1.373520202725 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.986544644689 1.330007516360 -1.373520202725 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.256430912697 2.578586453941 0.147617930447 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 2.256430912697 2.578586453941 0.147617930447 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 2.256430912697 2.578586453941 0.147617930447 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.256430912697 2.578586453941 0.147617930447 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.256199134519 -2.578573974375 0.147809265340 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.256199134519 -2.578573974375 0.147809265340 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.256199134519 -2.578573974375 0.147809265340 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.256199134519 -2.578573974375 0.147809265340 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 3.986474069119 -1.330265704587 -1.373399843173 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 3.986474069119 -1.330265704587 -1.373399843173 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 3.986474069119 -1.330265704587 -1.373399843173 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 3.986474069119 -1.330265704587 -1.373399843173 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 5.006282564273 2.351333508388 -2.838641482136 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 5.006282564273 2.351333508388 -2.838641482136 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 5.006155822518 -2.351782948609 -2.838424373088 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 5.006155822518 -2.351782948609 -2.838424373088 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -1.433397946258 1.312520397911 -1.834742678372 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 C7 Shell 22 SP 3 bf 66 - 69 -1.433397946258 1.312520397911 -1.834742678372 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 C7 Shell 23 SP 1 bf 70 - 73 -1.433397946258 1.312520397911 -1.834742678372 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -1.433397946258 1.312520397911 -1.834742678372 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -0.956613521851 2.540657800672 -3.386711620308 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -0.956613521851 2.540657800672 -3.386711620308 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 -1.433355520360 -1.312719914444 -1.834556763558 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 C9 Shell 28 SP 3 bf 83 - 86 -1.433355520360 -1.312719914444 -1.834556763558 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 C9 Shell 29 SP 1 bf 87 - 90 -1.433355520360 -1.312719914444 -1.834556763558 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 -1.433355520360 -1.312719914444 -1.834556763558 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.956764602482 -2.540983670432 -3.386494835863 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 -0.956764602482 -2.540983670432 -3.386494835863 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 2.056926035279 -4.619803822749 -0.023098795364 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 2.056926035279 -4.619803822749 -0.023098795364 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 2.057212021476 4.619799320471 -0.023543762003 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 2.057212021476 4.619799320471 -0.023543762003 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 1.497746054268 -1.472100490624 2.677261216965 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 1.497746054268 -1.472100490624 2.677261216965 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 1.497746054268 -1.472100490624 2.677261216965 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 1.497746054268 -1.472100490624 2.677261216965 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -0.341502625378 -2.236293916241 3.242222297946 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -0.341502625378 -2.236293916241 3.242222297946 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 2.849795545085 -2.157671060587 4.096498992440 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 2.849795545085 -2.157671060587 4.096498992440 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.497782361192 1.472392147794 2.677118212290 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 1.497782361192 1.472392147794 2.677118212290 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 1.497782361192 1.472392147794 2.677118212290 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.497782361192 1.472392147794 2.677118212290 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -0.341487837325 2.236691154316 3.241879098228 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -0.341487837325 2.236691154316 3.241879098228 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 2.849741121760 2.158064127213 4.096397076534 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 2.849741121760 2.158064127213 4.096397076534 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.431461950408 2.169399680801 -0.350808792249 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 O19 Shell 54 SP 3 bf 142 - 145 -3.431461950408 2.169399680801 -0.350808792249 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 O19 Shell 55 SP 1 bf 146 - 149 -3.431461950408 2.169399680801 -0.350808792249 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.431461950408 2.169399680801 -0.350808792249 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.431500050792 -2.169382679549 -0.350549075100 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 -3.431500050792 -2.169382679549 -0.350549075100 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 -3.431500050792 -2.169382679549 -0.350549075100 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.431500050792 -2.169382679549 -0.350549075100 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.543762117109 0.000079995648 0.790911443972 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 C21 Shell 62 SP 3 bf 172 - 175 -4.543762117109 0.000079995648 0.790911443972 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 C21 Shell 63 SP 1 bf 176 - 179 -4.543762117109 0.000079995648 0.790911443972 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.543762117109 0.000079995648 0.790911443972 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -4.159091131158 0.000209099060 2.831130403471 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 -4.159091131158 0.000209099060 2.831130403471 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -6.590926939143 0.000085832723 0.452658451823 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 -6.590926939143 0.000085832723 0.452658451823 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 650.5230770380 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: "H:\y3com\exercise (2)\E2EXO631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668970 A.U. after 1 cycles NFock= 1 Conv=0.94D-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 4.84D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-06 1.29D-04. 54 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= 6.91D-13 9.70D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.64D-16 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 405 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 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18036 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10713 -1.01317 -0.82908 -0.76590 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64377 -0.61451 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53236 -0.51151 -0.49417 -0.47020 Alpha occ. eigenvalues -- -0.44670 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37326 -0.35525 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28625 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01018 0.08377 0.11232 0.11912 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16393 0.17145 0.17764 0.19270 0.19772 Alpha virt. eigenvalues -- 0.20300 0.22882 0.23612 0.24270 0.24913 Alpha virt. eigenvalues -- 0.30440 0.31361 0.32662 0.37011 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47794 0.49140 0.50827 0.52316 Alpha virt. eigenvalues -- 0.54651 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60745 0.61336 0.61822 0.63632 0.66310 Alpha virt. eigenvalues -- 0.67864 0.71284 0.72295 0.74095 0.75192 Alpha virt. eigenvalues -- 0.77534 0.79576 0.79876 0.81066 0.82848 Alpha virt. eigenvalues -- 0.84200 0.85444 0.86452 0.88062 0.88447 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91380 0.93717 Alpha virt. eigenvalues -- 0.94028 0.95122 1.00797 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02719 1.09205 1.09918 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15181 1.18938 1.20406 1.25130 1.26444 Alpha virt. eigenvalues -- 1.36727 1.37043 1.39834 1.42715 1.43217 Alpha virt. eigenvalues -- 1.43861 1.47573 1.49205 1.52644 1.58530 Alpha virt. eigenvalues -- 1.63997 1.66107 1.72040 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77090 1.79420 1.86000 1.87774 1.88529 Alpha virt. eigenvalues -- 1.90843 1.93559 1.95824 1.97649 1.97828 Alpha virt. eigenvalues -- 1.98101 2.00055 2.01935 2.04153 2.08886 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16026 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26209 2.27979 2.29194 2.30953 2.31852 Alpha virt. eigenvalues -- 2.37118 2.40149 2.43436 2.44805 2.45142 Alpha virt. eigenvalues -- 2.48406 2.52227 2.54540 2.59887 2.62736 Alpha virt. eigenvalues -- 2.64516 2.67571 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76584 2.80385 2.86682 2.87987 2.94455 Alpha virt. eigenvalues -- 3.10579 3.13114 4.00618 4.10568 4.12768 Alpha virt. eigenvalues -- 4.25201 4.26811 4.36204 4.37021 4.44855 Alpha virt. eigenvalues -- 4.48938 4.64964 4.87450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29231 -10.23860 -10.23802 1 1 C 1S 0.00002 0.00000 -0.00002 -0.00008 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 -0.00117 0.00003 0.00019 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3PX -0.00434 0.00062 0.00669 0.00232 -0.00032 178 3PY -0.00312 0.00457 -0.00009 0.00760 -0.00014 179 3PZ -0.00503 0.00430 0.00681 0.00838 -0.00005 180 4XX -0.00146 -0.00113 0.00042 0.00137 0.00003 181 4YY 0.00617 0.00172 -0.00079 0.00233 -0.00010 182 4ZZ -0.00165 0.00131 0.00022 -0.00138 -0.00003 183 4XY 0.00069 0.00056 0.00092 0.00087 0.00000 184 4XZ 0.00008 0.00004 0.00063 0.00003 0.00000 185 4YZ 0.00088 0.00085 0.00103 0.00060 -0.00006 186 22 H 1S -0.00186 0.00063 -0.00064 -0.00614 -0.00001 187 2S -0.00584 0.00420 -0.00312 -0.03000 -0.00022 188 23 H 1S -0.00164 -0.00522 -0.00040 0.00076 0.00010 189 2S -0.00219 -0.02178 -0.00267 0.00433 0.00072 166 167 168 169 170 166 4YY 0.00294 167 4ZZ -0.00008 0.00079 168 4XY 0.00000 0.00000 0.00161 169 4XZ 0.00000 0.00000 0.00000 0.00045 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00151 171 21 C 1S -0.00016 0.00000 -0.00006 -0.00001 -0.00007 172 2S 0.00280 -0.00007 0.00072 0.00011 0.00087 173 2PX 0.00181 0.00001 0.00006 0.00003 0.00054 174 2PY 0.00191 -0.00017 0.00037 0.00010 0.00074 175 2PZ 0.00188 -0.00009 0.00043 0.00001 0.00002 176 3S 0.00289 0.00029 0.00025 0.00002 0.00030 177 3PX 0.00087 0.00001 0.00017 0.00007 0.00012 178 3PY 0.00032 0.00018 0.00004 -0.00001 0.00005 179 3PZ 0.00092 -0.00026 0.00013 0.00005 0.00021 180 4XX -0.00001 -0.00004 0.00000 0.00000 0.00000 181 4YY -0.00006 -0.00008 0.00009 -0.00005 0.00010 182 4ZZ 0.00002 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00014 -0.00005 0.00000 0.00000 0.00010 184 4XZ 0.00015 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00018 0.00000 0.00007 0.00000 0.00000 186 22 H 1S 0.00000 0.00009 0.00000 0.00001 0.00003 187 2S -0.00014 0.00078 0.00002 0.00003 -0.00016 188 23 H 1S 0.00000 -0.00001 0.00003 0.00001 0.00000 189 2S -0.00028 -0.00023 -0.00009 0.00002 0.00001 171 172 173 174 175 171 21 C 1S 2.04980 172 2S -0.01427 0.34292 173 2PX 0.00000 0.00000 0.42798 174 2PY 0.00000 0.00000 0.00000 0.29266 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42493 176 3S -0.02762 0.21130 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08852 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04043 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.08274 180 4XX -0.00141 0.00019 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00728 0.00000 0.00000 0.00000 182 4ZZ -0.00140 -0.00030 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00189 0.03298 0.00485 0.00000 0.09575 187 2S -0.00105 0.01599 0.00407 0.00000 0.05687 188 23 H 1S -0.00189 0.03334 0.09738 0.00000 0.00388 189 2S -0.00112 0.01681 0.05687 0.00000 0.00316 176 177 178 179 180 176 3S 0.23350 177 3PX 0.00000 0.06205 178 3PY 0.00000 0.00000 0.02607 179 3PZ 0.00000 0.00000 0.00000 0.06494 180 4XX 0.00151 0.00000 0.00000 0.00000 0.00335 181 4YY -0.00812 0.00000 0.00000 0.00000 -0.00041 182 4ZZ 0.00201 0.00000 0.00000 0.00000 -0.00055 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.04348 0.00167 0.00000 0.04188 -0.00142 187 2S 0.03016 0.00183 0.00000 0.02579 -0.00569 188 23 H 1S 0.03986 0.04871 0.00000 0.00027 0.00896 189 2S 0.02108 0.04009 0.00000 -0.00020 0.00902 181 182 183 184 185 181 4YY 0.00343 182 4ZZ -0.00046 0.00350 183 4XY 0.00000 0.00000 0.00248 184 4XZ 0.00000 0.00000 0.00000 0.00106 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00274 186 22 H 1S -0.00145 0.00894 0.00000 0.00060 0.00000 187 2S -0.00314 0.01031 0.00000 0.00010 0.00000 188 23 H 1S -0.00137 -0.00146 0.00000 0.00049 0.00000 189 2S -0.00240 -0.00536 0.00000 0.00008 0.00000 186 187 188 189 186 22 H 1S 0.22400 187 2S 0.12136 0.19868 188 23 H 1S -0.00073 -0.01284 0.22350 189 2S -0.01186 -0.04733 0.11454 0.16576 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.70501 3 2PX 0.64893 4 2PY 0.74795 5 2PZ 0.68316 6 3S 0.50003 7 3PX 0.32199 8 3PY 0.20203 9 3PZ 0.30108 10 4XX -0.01176 11 4YY 0.00154 12 4ZZ -0.00527 13 4XY 0.00869 14 4XZ 0.00540 15 4YZ 0.00997 16 2 C 1S 1.99262 17 2S 0.70383 18 2PX 0.61234 19 2PY 0.72535 20 2PZ 0.68247 21 3S 0.59620 22 3PX 0.32770 23 3PY 0.24310 24 3PZ 0.25793 25 4XX -0.01515 26 4YY 0.01157 27 4ZZ -0.00535 28 4XY 0.00395 29 4XZ 0.00662 30 4YZ 0.00631 31 3 C 1S 1.99262 32 2S 0.70383 33 2PX 0.61234 34 2PY 0.72534 35 2PZ 0.68246 36 3S 0.59622 37 3PX 0.32768 38 3PY 0.24311 39 3PZ 0.25793 40 4XX -0.01515 41 4YY 0.01157 42 4ZZ -0.00535 43 4XY 0.00395 44 4XZ 0.00662 45 4YZ 0.00631 46 4 C 1S 1.99191 47 2S 0.70501 48 2PX 0.64894 49 2PY 0.74795 50 2PZ 0.68316 51 3S 0.50003 52 3PX 0.32198 53 3PY 0.20204 54 3PZ 0.30109 55 4XX -0.01176 56 4YY 0.00155 57 4ZZ -0.00528 58 4XY 0.00869 59 4XZ 0.00540 60 4YZ 0.00997 61 5 H 1S 0.53307 62 2S 0.35110 63 6 H 1S 0.53307 64 2S 0.35110 65 7 C 1S 1.99219 66 2S 0.70394 67 2PX 0.59317 68 2PY 0.75708 69 2PZ 0.65430 70 3S 0.49497 71 3PX 0.25387 72 3PY 0.17399 73 3PZ 0.26760 74 4XX -0.00743 75 4YY 0.00526 76 4ZZ -0.00002 77 4XY 0.01112 78 4XZ 0.01091 79 4YZ 0.01425 80 8 H 1S 0.52971 81 2S 0.30213 82 9 C 1S 1.99219 83 2S 0.70394 84 2PX 0.59316 85 2PY 0.75709 86 2PZ 0.65429 87 3S 0.49499 88 3PX 0.25387 89 3PY 0.17399 90 3PZ 0.26760 91 4XX -0.00742 92 4YY 0.00526 93 4ZZ -0.00003 94 4XY 0.01112 95 4XZ 0.01091 96 4YZ 0.01425 97 10 H 1S 0.52971 98 2S 0.30213 99 11 H 1S 0.53359 100 2S 0.34361 101 12 H 1S 0.53359 102 2S 0.34361 103 13 C 1S 1.99220 104 2S 0.68132 105 2PX 0.72499 106 2PY 0.68461 107 2PZ 0.69614 108 3S 0.58932 109 3PX 0.33283 110 3PY 0.27010 111 3PZ 0.28726 112 4XX 0.00505 113 4YY -0.00217 114 4ZZ -0.00062 115 4XY 0.00716 116 4XZ 0.00969 117 4YZ 0.00762 118 14 H 1S 0.53199 119 2S 0.32148 120 15 H 1S 0.52953 121 2S 0.32409 122 16 C 1S 1.99220 123 2S 0.68132 124 2PX 0.72499 125 2PY 0.68461 126 2PZ 0.69614 127 3S 0.58933 128 3PX 0.33283 129 3PY 0.27010 130 3PZ 0.28726 131 4XX 0.00505 132 4YY -0.00217 133 4ZZ -0.00062 134 4XY 0.00716 135 4XZ 0.00969 136 4YZ 0.00762 137 17 H 1S 0.53199 138 2S 0.32148 139 18 H 1S 0.52953 140 2S 0.32409 141 19 O 1S 1.99234 142 2S 0.89932 143 2PX 0.93693 144 2PY 0.96353 145 2PZ 1.01239 146 3S 1.00628 147 3PX 0.52120 148 3PY 0.55962 149 3PZ 0.56884 150 4XX 0.00128 151 4YY -0.00122 152 4ZZ -0.00485 153 4XY 0.00766 154 4XZ 0.00371 155 4YZ 0.00695 156 20 O 1S 1.99234 157 2S 0.89932 158 2PX 0.93692 159 2PY 0.96351 160 2PZ 1.01241 161 3S 1.00629 162 3PX 0.52120 163 3PY 0.55961 164 3PZ 0.56886 165 4XX 0.00128 166 4YY -0.00122 167 4ZZ -0.00485 168 4XY 0.00766 169 4XZ 0.00371 170 4YZ 0.00695 171 21 C 1S 1.99193 172 2S 0.70993 173 2PX 0.72993 174 2PY 0.53054 175 2PZ 0.72498 176 3S 0.45538 177 3PX 0.24757 178 3PY 0.09851 179 3PZ 0.23709 180 4XX 0.01406 181 4YY 0.00334 182 4ZZ 0.01373 183 4XY 0.01769 184 4XZ 0.00681 185 4YZ 0.01935 186 22 H 1S 0.54160 187 2S 0.31780 188 23 H 1S 0.54013 189 2S 0.30934 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906248 0.553384 -0.043948 0.509959 0.367131 -0.051748 2 C 0.553384 4.999280 -0.022705 -0.043952 -0.052127 0.006076 3 C -0.043948 -0.022705 4.999302 0.553359 0.006076 -0.052127 4 C 0.509959 -0.043952 0.553359 4.906297 -0.051750 0.367132 5 H 0.367131 -0.052127 0.006076 -0.051750 0.624217 -0.007408 6 H -0.051748 0.006076 -0.052127 0.367132 -0.007408 0.624215 7 C -0.016894 0.109691 -0.006325 -0.022840 0.000631 -0.000074 8 H -0.004215 -0.018637 0.001041 0.002108 0.000298 0.000020 9 C -0.022836 -0.006324 0.109709 -0.016909 -0.000074 0.000631 10 H 0.002107 0.001041 -0.018644 -0.004215 0.000020 0.000298 11 H 0.007379 0.000137 0.361915 -0.042416 -0.000145 -0.007993 12 H -0.042416 0.361915 0.000137 0.007379 -0.007994 -0.000145 13 C -0.031230 -0.033027 0.374480 -0.023523 -0.000156 0.005698 14 H 0.001073 0.001389 -0.033808 0.003494 0.000017 -0.000199 15 H 0.001689 0.002384 -0.039440 -0.005867 -0.000001 -0.000050 16 C -0.023525 0.374485 -0.033026 -0.031229 0.005698 -0.000156 17 H 0.003494 -0.033808 0.001388 0.001073 -0.000199 0.000017 18 H -0.005866 -0.039440 0.002384 0.001688 -0.000050 -0.000001 19 O 0.000580 -0.010800 -0.000388 0.000474 -0.000014 0.000001 20 O 0.000474 -0.000388 -0.010801 0.000580 0.000001 -0.000014 21 C -0.000126 0.000261 0.000261 -0.000126 0.000000 0.000000 22 H -0.000061 0.000713 0.000713 -0.000061 0.000000 0.000000 23 H 0.000006 -0.000074 -0.000074 0.000006 0.000000 0.000000 7 8 9 10 11 12 1 C -0.016894 -0.004215 -0.022836 0.002107 0.007379 -0.042416 2 C 0.109691 -0.018637 -0.006324 0.001041 0.000137 0.361915 3 C -0.006325 0.001041 0.109709 -0.018644 0.361915 0.000137 4 C -0.022840 0.002108 -0.016909 -0.004215 -0.042416 0.007379 5 H 0.000631 0.000298 -0.000074 0.000020 -0.000145 -0.007994 6 H -0.000074 0.000020 0.000631 0.000298 -0.007993 -0.000145 7 C 4.923702 0.381023 0.490186 -0.042181 0.001100 -0.008906 8 H 0.381023 0.540717 -0.042181 -0.000192 -0.000034 -0.000380 9 C 0.490186 -0.042181 4.923723 0.381023 -0.008908 0.001100 10 H -0.042181 -0.000192 0.381023 0.540728 -0.000380 -0.000034 11 H 0.001100 -0.000034 -0.008908 -0.000380 0.613630 -0.000004 12 H -0.008906 -0.000380 0.001100 -0.000034 -0.000004 0.613630 13 C -0.014421 0.000286 -0.004126 0.000462 -0.051197 0.005215 14 H 0.000554 -0.000050 -0.010500 0.000522 -0.000666 -0.000156 15 H 0.000341 0.000003 0.002065 -0.000059 -0.000656 -0.000112 16 C -0.004120 0.000461 -0.014418 0.000286 0.005215 -0.051198 17 H -0.010503 0.000522 0.000554 -0.000050 -0.000156 -0.000666 18 H 0.002064 -0.000059 0.000341 0.000003 -0.000112 -0.000656 19 O 0.230634 -0.036733 -0.039162 0.002500 -0.000011 0.000524 20 O -0.039161 0.002500 0.230625 -0.036734 0.000524 -0.000011 21 C -0.058170 0.005649 -0.058171 0.005648 -0.000038 -0.000038 22 H 0.004885 -0.000394 0.004884 -0.000394 0.000009 0.000009 23 H 0.003980 0.000082 0.003981 0.000082 0.000000 0.000000 13 14 15 16 17 18 1 C -0.031230 0.001073 0.001689 -0.023525 0.003494 -0.005866 2 C -0.033027 0.001389 0.002384 0.374485 -0.033808 -0.039440 3 C 0.374480 -0.033808 -0.039440 -0.033026 0.001388 0.002384 4 C -0.023523 0.003494 -0.005867 -0.031229 0.001073 0.001688 5 H -0.000156 0.000017 -0.000001 0.005698 -0.000199 -0.000050 6 H 0.005698 -0.000199 -0.000050 -0.000156 0.000017 -0.000001 7 C -0.014421 0.000554 0.000341 -0.004120 -0.010503 0.002064 8 H 0.000286 -0.000050 0.000003 0.000461 0.000522 -0.000059 9 C -0.004126 -0.010500 0.002065 -0.014418 0.000554 0.000341 10 H 0.000462 0.000522 -0.000059 0.000286 -0.000050 0.000003 11 H -0.051197 -0.000666 -0.000656 0.005215 -0.000156 -0.000112 12 H 0.005215 -0.000156 -0.000112 -0.051198 -0.000666 -0.000656 13 C 5.060551 0.352752 0.375826 0.333676 -0.027673 -0.034064 14 H 0.352752 0.605941 -0.042572 -0.027674 -0.012410 0.004405 15 H 0.375826 -0.042572 0.602106 -0.034062 0.004406 -0.012450 16 C 0.333676 -0.027674 -0.034062 5.060547 0.352750 0.375828 17 H -0.027673 -0.012410 0.004406 0.352750 0.605945 -0.042574 18 H -0.034064 0.004405 -0.012450 0.375828 -0.042574 0.602108 19 O 0.000320 0.000123 -0.000028 -0.004493 0.013072 0.000029 20 O -0.004492 0.013070 0.000029 0.000320 0.000123 -0.000028 21 C -0.000444 -0.000290 -0.000014 -0.000445 -0.000290 -0.000014 22 H 0.000522 -0.001799 0.000088 0.000522 -0.001799 0.000088 23 H 0.000065 0.000258 -0.000002 0.000065 0.000259 -0.000002 19 20 21 22 23 1 C 0.000580 0.000474 -0.000126 -0.000061 0.000006 2 C -0.010800 -0.000388 0.000261 0.000713 -0.000074 3 C -0.000388 -0.010801 0.000261 0.000713 -0.000074 4 C 0.000474 0.000580 -0.000126 -0.000061 0.000006 5 H -0.000014 0.000001 0.000000 0.000000 0.000000 6 H 0.000001 -0.000014 0.000000 0.000000 0.000000 7 C 0.230634 -0.039161 -0.058170 0.004885 0.003980 8 H -0.036733 0.002500 0.005649 -0.000394 0.000082 9 C -0.039162 0.230625 -0.058171 0.004884 0.003981 10 H 0.002500 -0.036734 0.005648 -0.000394 0.000082 11 H -0.000011 0.000524 -0.000038 0.000009 0.000000 12 H 0.000524 -0.000011 -0.000038 0.000009 0.000000 13 C 0.000320 -0.004492 -0.000444 0.000522 0.000065 14 H 0.000123 0.013070 -0.000290 -0.001799 0.000258 15 H -0.000028 0.000029 -0.000014 0.000088 -0.000002 16 C -0.004493 0.000320 -0.000445 0.000522 0.000065 17 H 0.013072 0.000123 -0.000290 -0.001799 0.000259 18 H 0.000029 -0.000028 -0.000014 0.000088 -0.000002 19 O 8.190588 -0.042474 0.255631 -0.050904 -0.035478 20 O -0.042474 8.190604 0.255638 -0.050904 -0.035479 21 C 0.255631 0.255638 4.669087 0.360630 0.366200 22 H -0.050904 -0.050904 0.360630 0.665398 -0.072749 23 H -0.035478 -0.035479 0.366200 -0.072749 0.618341 Mulliken charges: 1 1 C -0.110660 2 C -0.149476 3 C -0.149480 4 C -0.110662 5 H 0.115826 6 H 0.115826 7 C 0.074803 8 H 0.168164 9 C 0.074789 10 H 0.168161 11 H 0.122807 12 H 0.122806 13 C -0.285501 14 H 0.146523 15 H 0.146377 16 C -0.285508 17 H 0.146525 18 H 0.146376 19 O -0.473993 20 O -0.474003 21 C 0.199161 22 H 0.140603 23 H 0.150533 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005167 2 C -0.026670 3 C -0.026672 4 C 0.005164 7 C 0.242967 9 C 0.242950 13 C 0.007400 16 C 0.007393 19 O -0.473993 20 O -0.474003 21 C 0.490297 APT charges: 1 1 C -0.099152 2 C 0.123496 3 C 0.123545 4 C -0.099230 5 H 0.001910 6 H 0.001914 7 C 0.345804 8 H 0.008129 9 C 0.345752 10 H 0.008120 11 H -0.027095 12 H -0.027097 13 C 0.068951 14 H -0.021301 15 H -0.041900 16 C 0.068951 17 H -0.021300 18 H -0.041902 19 O -0.678503 20 O -0.678458 21 C 0.788443 22 H -0.070682 23 H -0.078393 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097242 2 C 0.096398 3 C 0.096449 4 C -0.097316 7 C 0.353932 9 C 0.353873 13 C 0.005750 16 C 0.005749 19 O -0.678503 20 O -0.678458 21 C 0.639368 Electronic spatial extent (au): = 1462.9352 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2919 Y= 0.0001 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0586 YY= -66.2586 ZZ= -61.0978 XY= -0.0002 XZ= -2.5914 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5870 YY= -1.7869 ZZ= 3.3739 XY= -0.0002 XZ= -2.5914 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3440 YYY= -0.0006 ZZZ= -4.5868 XYY= 4.5873 XXY= 0.0010 XXZ= 2.3253 XZZ= -4.2953 YZZ= 0.0003 YYZ= -4.6289 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3989 YYYY= -454.0305 ZZZZ= -400.8068 XXXY= -0.0023 XXXZ= -25.2346 YYYX= 0.0001 YYYZ= 0.0002 ZZZX= 1.4108 ZZZY= -0.0014 XXYY= -270.3235 XXZZ= -230.4652 YYZZ= -137.0198 XXYZ= 0.0013 YYXZ= -2.4751 ZZXY= 0.0004 N-N= 6.505230770380D+02 E-N=-2.466014722885D+03 KE= 4.958563010595D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176837 29.026228 2 O -19.176830 29.026281 3 O -10.292310 15.888382 4 O -10.238599 15.880971 5 O -10.238018 15.892085 6 O -10.186434 15.889980 7 O -10.186413 15.884537 8 O -10.180363 15.882763 9 O -10.180186 15.889177 10 O -10.169362 15.876088 11 O -10.168859 15.885790 12 O -1.107127 2.296509 13 O -1.013173 2.785702 14 O -0.829084 1.400510 15 O -0.765898 1.721634 16 O -0.733690 1.473760 17 O -0.728675 1.513921 18 O -0.643769 1.895179 19 O -0.614510 1.756410 20 O -0.603977 1.457275 21 O -0.584675 1.408520 22 O -0.532358 1.336069 23 O -0.511508 1.178771 24 O -0.494175 0.996072 25 O -0.470196 1.352484 26 O -0.446704 1.573935 27 O -0.443555 1.142259 28 O -0.441062 1.574454 29 O -0.405576 1.357472 30 O -0.397902 1.212948 31 O -0.389630 1.719085 32 O -0.384144 1.292311 33 O -0.373263 1.574622 34 O -0.355250 2.367365 35 O -0.348812 1.413685 36 O -0.328576 1.796835 37 O -0.319424 1.469882 38 O -0.317079 1.391340 39 O -0.286252 1.368567 40 O -0.198000 1.279605 41 O -0.185602 1.798687 42 V -0.006977 1.479620 43 V 0.010181 1.673667 44 V 0.083770 0.939876 45 V 0.112319 0.984339 46 V 0.119120 1.771716 47 V 0.122466 1.841704 48 V 0.123158 1.000068 49 V 0.135169 1.073536 50 V 0.144246 1.535747 51 V 0.145263 1.041251 52 V 0.163925 1.653020 53 V 0.171447 1.388944 54 V 0.177644 1.367550 55 V 0.192704 1.270969 56 V 0.197721 2.353036 57 V 0.203004 1.219678 58 V 0.228815 1.314942 59 V 0.236115 1.143409 60 V 0.242696 1.411932 61 V 0.249130 1.439855 62 V 0.304401 1.683434 63 V 0.313614 1.479600 64 V 0.326622 1.752507 65 V 0.370111 2.525424 66 V 0.432155 1.929602 67 V 0.473978 1.814194 68 V 0.477944 1.842598 69 V 0.491399 1.615902 70 V 0.508273 2.036071 71 V 0.523157 2.095895 72 V 0.546507 2.522756 73 V 0.547872 1.755649 74 V 0.548669 2.108020 75 V 0.568897 2.371417 76 V 0.579354 2.171806 77 V 0.607446 2.323656 78 V 0.613359 1.951016 79 V 0.618222 1.942363 80 V 0.636317 2.359061 81 V 0.663101 2.521636 82 V 0.678638 2.532031 83 V 0.712839 2.399726 84 V 0.722948 2.418591 85 V 0.740949 2.512551 86 V 0.751916 2.579597 87 V 0.775339 2.173998 88 V 0.795756 2.393444 89 V 0.798762 2.614824 90 V 0.810663 2.533618 91 V 0.828479 2.500891 92 V 0.841996 2.285389 93 V 0.854436 2.766163 94 V 0.864518 2.706307 95 V 0.880619 2.597232 96 V 0.884471 2.488864 97 V 0.885196 2.711246 98 V 0.887090 2.868007 99 V 0.898057 2.577370 100 V 0.913803 2.700587 101 V 0.937174 2.656074 102 V 0.940278 2.589281 103 V 0.951222 2.714838 104 V 1.007967 2.256235 105 V 1.014397 2.335472 106 V 1.022972 2.836243 107 V 1.027193 2.465807 108 V 1.092047 3.076249 109 V 1.099176 2.655304 110 V 1.114143 2.822348 111 V 1.149191 2.615962 112 V 1.151811 2.999935 113 V 1.189380 2.470833 114 V 1.204062 2.547921 115 V 1.251297 2.394830 116 V 1.264442 2.522737 117 V 1.367272 2.620179 118 V 1.370432 2.851948 119 V 1.398344 2.557566 120 V 1.427155 2.655780 121 V 1.432168 2.569782 122 V 1.438606 2.643347 123 V 1.475733 2.604471 124 V 1.492054 2.727511 125 V 1.526436 2.731791 126 V 1.585305 2.729156 127 V 1.639972 2.848223 128 V 1.661074 2.867754 129 V 1.720401 2.847911 130 V 1.723417 2.955704 131 V 1.758450 2.889991 132 V 1.770896 3.084120 133 V 1.794202 3.089680 134 V 1.859997 3.080303 135 V 1.877740 3.223167 136 V 1.885292 3.368958 137 V 1.908433 3.243746 138 V 1.935590 3.247649 139 V 1.958243 3.420378 140 V 1.976492 3.549542 141 V 1.978282 3.712982 142 V 1.981006 3.536915 143 V 2.000548 3.502649 144 V 2.019345 3.666129 145 V 2.041528 3.521301 146 V 2.088856 3.490863 147 V 2.120258 3.689690 148 V 2.140782 3.517676 149 V 2.160263 3.640895 150 V 2.230031 3.505801 151 V 2.254890 3.549560 152 V 2.262092 3.557702 153 V 2.279790 3.600082 154 V 2.291937 3.680178 155 V 2.309526 3.817493 156 V 2.318515 3.601861 157 V 2.371180 3.779069 158 V 2.401492 3.844876 159 V 2.434364 3.875187 160 V 2.448046 3.771090 161 V 2.451423 3.854438 162 V 2.484060 3.927444 163 V 2.522273 3.909363 164 V 2.545401 4.007246 165 V 2.598870 4.362494 166 V 2.627361 4.427678 167 V 2.645162 4.262092 168 V 2.675715 4.223319 169 V 2.692962 4.304411 170 V 2.694418 4.369137 171 V 2.736161 4.291609 172 V 2.765836 4.302924 173 V 2.803848 4.577473 174 V 2.866823 4.485872 175 V 2.879870 4.651800 176 V 2.944552 4.768071 177 V 3.105786 4.916534 178 V 3.131141 4.838648 179 V 4.006181 10.862389 180 V 4.105676 10.794419 181 V 4.127679 10.147676 182 V 4.252013 10.394784 183 V 4.268109 10.249957 184 V 4.362042 10.479336 185 V 4.370214 10.258819 186 V 4.448551 10.340455 187 V 4.489378 10.367800 188 V 4.649643 10.705347 189 V 4.874503 11.552507 Total kinetic energy from orbitals= 4.958563010595D+02 Exact polarizability: 121.195 -0.001 96.577 -6.400 0.000 86.091 Approx polarizability: 204.024 -0.004 180.116 -8.212 -0.001 127.238 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 --- -528.9530 -6.1654 -0.0006 0.0006 0.0006 2.3443 Low frequencies --- 12.7486 98.5145 123.2499 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5916724 5.1139835 9.0107170 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 -- -528.9530 98.5089 123.2456 Red. masses -- 6.9477 4.2688 2.4715 Frc consts -- 1.1453 0.0244 0.0221 IR Inten -- 0.4145 0.0098 10.0879 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 0.33 -0.08 0.14 -0.19 0.06 0.01 -0.01 0.00 0.03 4 6 0.01 -0.06 0.03 -0.08 -0.09 0.02 -0.02 0.00 0.02 5 1 -0.16 -0.01 -0.14 0.14 -0.17 -0.03 -0.03 0.00 0.01 6 1 -0.16 0.01 -0.14 -0.14 -0.17 0.03 -0.03 0.00 0.01 7 6 -0.28 -0.10 -0.20 -0.05 0.06 0.06 0.00 0.00 -0.02 8 1 0.23 0.15 0.19 -0.07 0.18 0.15 0.04 0.00 -0.01 9 6 -0.28 0.10 -0.20 0.05 0.06 -0.06 0.00 0.00 -0.02 10 1 0.23 -0.15 0.19 0.07 0.18 -0.15 0.04 0.00 -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 0.06 0.05 0.31 0.06 -0.07 -0.02 0.00 0.03 13 6 0.00 0.00 -0.02 -0.07 0.15 0.02 0.03 0.00 0.04 14 1 -0.03 -0.01 -0.14 -0.09 0.24 0.08 0.04 -0.01 0.08 15 1 -0.11 0.02 0.10 -0.07 0.10 -0.02 0.05 0.01 0.02 16 6 0.00 0.00 -0.02 0.07 0.15 -0.02 0.03 0.00 0.04 17 1 -0.03 0.01 -0.14 0.09 0.24 -0.08 0.04 0.01 0.08 18 1 -0.11 -0.02 0.10 0.07 0.10 0.02 0.06 -0.01 0.02 19 8 -0.03 0.02 0.03 -0.03 -0.08 0.15 -0.09 -0.01 -0.13 20 8 -0.03 -0.02 0.03 0.03 -0.08 -0.15 -0.09 0.01 -0.13 21 6 -0.04 0.00 0.01 0.00 -0.18 0.00 0.18 0.00 0.15 22 1 -0.04 0.00 0.01 0.00 -0.30 0.00 0.67 0.00 0.06 23 1 -0.04 0.00 0.01 0.00 -0.18 0.00 0.11 0.00 0.63 4 5 6 A A A Frequencies -- 135.1218 172.9605 199.8816 Red. masses -- 4.5112 4.0382 1.8502 Frc consts -- 0.0485 0.0712 0.0436 IR Inten -- 0.0263 0.4462 0.0461 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 -0.21 0.07 -0.16 0.04 0.00 0.06 0.00 -0.02 0.01 4 6 -0.08 0.02 -0.08 -0.05 0.00 -0.06 -0.02 -0.03 -0.02 5 1 0.16 0.05 0.15 -0.15 0.00 -0.13 0.06 -0.02 0.06 6 1 -0.16 0.05 -0.15 -0.15 0.00 -0.13 -0.06 -0.02 -0.06 7 6 -0.06 -0.07 -0.09 0.02 0.00 0.09 0.01 0.02 0.00 8 1 0.09 -0.09 -0.06 0.09 -0.01 0.10 0.00 0.03 0.01 9 6 0.06 -0.07 0.09 0.02 0.00 0.09 -0.01 0.02 0.00 10 1 -0.09 -0.09 0.06 0.09 0.01 0.10 0.00 0.03 -0.01 11 1 -0.28 0.08 -0.22 0.04 0.00 0.07 -0.03 -0.01 0.02 12 1 0.28 0.08 0.22 0.04 0.00 0.07 0.03 -0.01 -0.02 13 6 0.03 -0.01 -0.05 0.21 0.00 0.11 0.16 0.01 0.05 14 1 0.10 -0.05 0.13 0.24 0.02 0.23 0.31 -0.16 0.31 15 1 0.20 -0.04 -0.23 0.30 -0.01 0.02 0.42 0.21 -0.10 16 6 -0.03 -0.01 0.05 0.21 0.00 0.11 -0.16 0.01 -0.05 17 1 -0.10 -0.05 -0.13 0.24 -0.02 0.23 -0.31 -0.16 -0.31 18 1 -0.20 -0.04 0.23 0.30 0.01 0.02 -0.42 0.21 0.10 19 8 -0.08 -0.02 -0.18 -0.12 0.00 -0.09 0.04 0.01 0.05 20 8 0.08 -0.02 0.18 -0.12 0.00 -0.09 -0.04 0.01 -0.05 21 6 0.00 0.02 0.00 -0.19 0.00 -0.15 0.00 0.00 0.00 22 1 0.00 0.21 0.00 -0.30 0.00 -0.13 0.00 -0.05 0.00 23 1 0.00 -0.06 0.00 -0.17 0.00 -0.27 0.00 0.05 0.00 7 8 9 A A A Frequencies -- 244.3113 278.3900 369.6469 Red. masses -- 6.9596 4.5422 3.0235 Frc consts -- 0.2447 0.2074 0.2434 IR Inten -- 0.3916 0.2556 0.6290 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 -0.06 0.10 -0.08 0.05 0.01 -0.10 -0.12 0.01 -0.04 4 6 -0.02 0.12 -0.03 0.25 0.00 0.08 0.04 0.00 0.12 5 1 0.02 0.14 0.05 0.46 0.00 0.23 0.15 -0.02 0.18 6 1 -0.02 0.14 -0.05 0.46 0.00 0.23 0.15 0.02 0.18 7 6 0.12 -0.25 0.00 -0.05 0.01 0.12 -0.12 0.00 -0.16 8 1 0.22 -0.31 -0.01 -0.08 -0.03 0.07 -0.18 0.01 -0.17 9 6 -0.12 -0.25 0.00 -0.05 -0.01 0.12 -0.12 0.00 -0.16 10 1 -0.22 -0.31 0.01 -0.08 0.03 0.07 -0.18 -0.01 -0.17 11 1 0.00 0.09 -0.06 0.08 0.01 -0.12 -0.20 0.03 -0.08 12 1 0.00 0.09 0.06 0.08 -0.01 -0.12 -0.20 -0.03 -0.08 13 6 -0.04 0.08 -0.05 0.00 0.00 -0.11 0.13 0.00 0.04 14 1 -0.05 0.10 -0.06 -0.01 0.00 -0.14 0.19 0.01 0.28 15 1 -0.05 0.01 -0.07 -0.02 0.01 -0.09 0.32 0.00 -0.15 16 6 0.04 0.08 0.05 0.00 0.00 -0.11 0.13 0.00 0.04 17 1 0.05 0.10 0.06 -0.01 0.00 -0.14 0.19 -0.01 0.28 18 1 0.05 0.01 0.07 -0.02 -0.01 -0.09 0.32 0.00 -0.15 19 8 0.31 -0.06 0.10 -0.17 -0.01 -0.01 0.03 0.01 0.03 20 8 -0.31 -0.06 -0.10 -0.17 0.01 -0.01 0.03 -0.01 0.03 21 6 0.00 0.05 0.00 -0.13 0.00 0.05 0.00 0.00 -0.01 22 1 0.00 -0.08 0.00 -0.04 0.00 0.04 -0.05 0.00 0.00 23 1 0.00 0.35 0.00 -0.14 0.00 0.13 0.01 0.00 -0.07 10 11 12 A A A Frequencies -- 507.8309 539.4905 592.9270 Red. masses -- 4.7182 4.0273 3.8954 Frc consts -- 0.7169 0.6906 0.8069 IR Inten -- 6.5671 0.8416 0.0387 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 0.11 -0.05 0.02 -0.02 0.03 0.14 -0.11 0.03 0.01 4 6 -0.14 -0.04 -0.20 -0.21 0.14 0.00 0.04 0.06 0.16 5 1 0.31 0.03 0.37 0.45 0.05 0.11 -0.18 -0.04 -0.33 6 1 -0.31 0.03 -0.37 -0.45 0.05 -0.11 0.18 -0.04 0.33 7 6 0.20 0.00 0.17 0.00 0.00 -0.03 0.19 0.00 0.18 8 1 0.13 -0.03 0.12 -0.10 -0.05 -0.11 0.24 0.04 0.23 9 6 -0.20 0.00 -0.17 0.00 0.00 0.03 -0.19 0.00 -0.18 10 1 -0.13 -0.03 -0.12 0.10 -0.05 0.11 -0.24 0.04 -0.23 11 1 -0.03 -0.03 0.06 0.01 0.05 -0.10 0.05 0.02 -0.02 12 1 0.03 -0.03 -0.06 -0.01 0.05 0.10 -0.05 0.02 0.02 13 6 0.02 0.11 -0.05 -0.03 -0.15 0.16 -0.01 -0.06 0.04 14 1 -0.02 0.10 -0.17 -0.08 -0.09 0.12 0.05 -0.08 0.25 15 1 -0.10 0.10 0.06 -0.09 -0.09 0.25 0.17 -0.03 -0.11 16 6 -0.02 0.11 0.05 0.03 -0.15 -0.16 0.01 -0.06 -0.04 17 1 0.02 0.10 0.17 0.08 -0.09 -0.12 -0.05 -0.08 -0.25 18 1 0.10 0.10 -0.06 0.09 -0.09 -0.25 -0.17 -0.03 0.11 19 8 -0.06 -0.03 -0.06 0.01 -0.01 0.01 -0.05 -0.03 -0.06 20 8 0.06 -0.03 0.06 -0.01 -0.01 -0.01 0.05 -0.03 0.06 21 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 22 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 23 1 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 595.6483 707.4180 745.6982 Red. masses -- 5.4321 1.2354 5.6449 Frc consts -- 1.1355 0.3643 1.8494 IR Inten -- 0.8931 31.6177 1.8736 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 -0.02 -0.31 -0.02 0.01 -0.05 0.01 -0.01 0.01 -0.01 4 6 -0.14 -0.03 0.17 -0.04 0.02 -0.04 -0.03 0.01 -0.04 5 1 -0.03 -0.21 0.08 0.31 0.03 0.24 0.27 0.07 0.22 6 1 -0.03 0.21 0.08 0.31 -0.03 0.24 0.27 -0.07 0.22 7 6 0.05 -0.02 0.07 0.01 0.02 -0.03 -0.09 0.02 0.09 8 1 0.20 0.00 0.14 -0.26 -0.06 -0.19 0.14 -0.22 -0.04 9 6 0.05 0.02 0.07 0.01 -0.02 -0.03 -0.09 -0.02 0.09 10 1 0.20 0.00 0.14 -0.26 0.06 -0.19 0.14 0.22 -0.04 11 1 -0.04 -0.30 -0.09 0.39 -0.11 0.24 0.20 -0.02 0.13 12 1 -0.04 0.30 -0.09 0.39 0.11 0.24 0.20 0.02 0.13 13 6 0.05 -0.05 -0.20 0.00 0.00 0.02 -0.02 0.01 0.00 14 1 0.09 0.04 0.04 0.00 0.02 0.02 0.03 -0.04 0.07 15 1 0.14 0.11 -0.20 -0.01 -0.01 0.02 0.05 0.04 -0.05 16 6 0.05 0.05 -0.20 0.00 0.00 0.02 -0.02 -0.01 0.00 17 1 0.09 -0.04 0.04 0.00 -0.02 0.02 0.03 0.04 0.07 18 1 0.14 -0.11 -0.20 -0.01 0.01 0.02 0.05 -0.04 -0.05 19 8 0.01 0.00 -0.01 -0.01 -0.04 0.00 0.00 0.36 0.00 20 8 0.01 0.00 -0.01 -0.01 0.04 0.00 0.00 -0.36 0.00 21 6 0.01 0.00 -0.01 -0.02 0.00 0.01 0.13 0.00 -0.13 22 1 0.02 0.00 -0.01 -0.03 0.00 0.02 0.26 0.00 -0.18 23 1 0.01 0.00 -0.01 -0.02 0.00 0.01 0.15 0.00 -0.10 16 17 18 A A A Frequencies -- 782.9347 811.9936 834.9575 Red. masses -- 1.2026 1.8130 1.4819 Frc consts -- 0.4343 0.7043 0.6087 IR Inten -- 8.7151 0.0034 19.2613 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 -0.02 0.05 0.00 -0.02 -0.06 -0.01 0.02 0.02 0.01 4 6 -0.03 0.00 -0.03 -0.10 0.04 -0.02 0.06 -0.01 0.00 5 1 0.22 0.09 0.21 -0.15 0.00 -0.17 0.14 0.04 0.18 6 1 0.22 -0.09 0.21 0.15 0.00 0.17 -0.14 0.04 -0.18 7 6 -0.01 -0.02 0.00 -0.08 -0.07 0.02 -0.08 -0.06 0.05 8 1 0.37 0.21 0.32 0.18 0.05 0.21 0.36 0.21 0.42 9 6 -0.01 0.02 0.00 0.08 -0.07 -0.02 0.08 -0.06 -0.05 10 1 0.36 -0.21 0.32 -0.18 0.05 -0.21 -0.36 0.21 -0.42 11 1 0.06 0.03 0.08 0.47 -0.14 0.25 -0.17 0.05 -0.10 12 1 0.06 -0.03 0.08 -0.47 -0.14 -0.25 0.17 0.05 0.10 13 6 -0.03 0.03 -0.02 -0.03 0.02 -0.03 0.02 -0.01 0.06 14 1 0.07 -0.09 0.16 0.00 0.04 0.10 -0.03 0.01 -0.05 15 1 0.15 0.12 -0.15 0.06 0.03 -0.11 -0.07 0.02 0.15 16 6 -0.03 -0.03 -0.02 0.03 0.02 0.03 -0.02 -0.01 -0.06 17 1 0.07 0.09 0.16 0.00 0.04 -0.10 0.03 0.01 0.05 18 1 0.15 -0.12 -0.15 -0.06 0.03 0.11 0.07 0.02 -0.15 19 8 0.01 -0.03 0.00 -0.04 0.05 0.03 0.00 0.01 -0.01 20 8 0.01 0.03 0.00 0.04 0.05 -0.03 0.00 0.01 0.01 21 6 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.03 0.00 22 1 -0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.06 0.00 23 1 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.08 0.00 19 20 21 A A A Frequencies -- 840.1828 855.6426 875.7959 Red. masses -- 2.2424 1.4325 3.2584 Frc consts -- 0.9326 0.6179 1.4725 IR Inten -- 0.0202 0.2020 20.3072 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 -0.03 0.08 0.05 0.02 0.05 0.05 0.00 -0.04 -0.01 4 6 -0.05 0.01 0.05 0.02 0.01 0.04 -0.04 0.02 -0.03 5 1 -0.03 0.02 0.09 -0.26 0.01 -0.14 -0.13 0.01 -0.10 6 1 -0.03 -0.02 0.09 -0.26 -0.01 -0.14 0.13 0.01 0.10 7 6 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 0.17 -0.08 8 1 0.04 0.04 0.03 -0.18 -0.12 -0.16 0.35 0.38 0.20 9 6 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 0.17 0.08 10 1 0.04 -0.04 0.03 -0.18 0.12 -0.16 -0.35 0.38 -0.20 11 1 -0.01 0.07 0.24 0.14 0.03 0.18 0.21 -0.07 0.09 12 1 -0.01 -0.07 0.24 0.14 -0.03 0.18 -0.21 -0.07 -0.09 13 6 0.11 0.14 -0.10 -0.04 0.06 -0.08 -0.02 0.01 0.01 14 1 -0.08 0.41 -0.35 0.13 -0.17 0.17 -0.01 0.04 0.05 15 1 -0.21 -0.15 0.06 0.22 0.31 -0.21 0.00 0.03 0.00 16 6 0.11 -0.14 -0.10 -0.04 -0.06 -0.08 0.02 0.01 -0.01 17 1 -0.08 -0.41 -0.35 0.13 0.17 0.17 0.01 0.04 -0.05 18 1 -0.21 0.15 0.06 0.22 -0.31 -0.21 0.00 0.03 0.00 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 -0.11 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 0.11 21 6 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.12 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 23 1 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.16 0.00 22 23 24 A A A Frequencies -- 924.8137 948.4824 961.8781 Red. masses -- 2.2220 3.1703 1.2945 Frc consts -- 1.1197 1.6804 0.7057 IR Inten -- 0.6378 48.5490 1.5841 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 -0.02 -0.12 -0.09 0.00 -0.03 -0.02 -0.05 0.01 -0.06 4 6 0.04 0.04 -0.04 -0.02 0.01 -0.04 0.03 0.03 0.04 5 1 -0.22 0.24 0.07 -0.22 0.04 -0.11 -0.24 -0.10 -0.20 6 1 0.22 0.24 -0.07 0.22 0.04 0.11 -0.24 0.10 -0.20 7 6 0.03 0.00 -0.01 -0.04 0.01 0.03 0.00 0.03 -0.03 8 1 -0.01 -0.11 -0.11 -0.39 0.20 0.06 0.12 0.20 0.15 9 6 -0.03 0.00 0.01 0.04 0.01 -0.03 0.00 -0.03 -0.03 10 1 0.01 -0.11 0.11 0.39 0.20 -0.06 0.12 -0.20 0.15 11 1 -0.05 -0.11 -0.25 -0.06 -0.02 -0.08 0.50 -0.07 0.15 12 1 0.05 -0.11 0.25 0.05 -0.02 0.08 0.50 0.07 0.15 13 6 -0.05 0.04 0.14 -0.01 0.01 0.04 0.00 -0.04 0.02 14 1 -0.09 0.24 0.28 -0.02 0.06 0.06 -0.03 0.01 -0.01 15 1 -0.05 0.20 0.21 0.00 0.05 0.05 -0.02 -0.15 -0.02 16 6 0.05 0.04 -0.14 0.01 0.01 -0.04 0.00 0.04 0.02 17 1 0.09 0.24 -0.28 0.02 0.06 -0.06 -0.03 -0.01 -0.01 18 1 0.05 0.20 -0.21 0.00 0.05 -0.05 -0.02 0.15 -0.02 19 8 -0.01 0.04 0.01 -0.03 -0.16 0.03 -0.01 0.02 0.01 20 8 0.01 0.04 -0.01 0.03 -0.16 -0.03 -0.01 -0.02 0.01 21 6 0.00 -0.06 0.00 0.00 0.32 0.00 -0.01 0.00 0.01 22 1 0.00 -0.05 0.00 0.00 0.19 0.00 -0.02 0.00 0.01 23 1 0.00 -0.13 0.00 0.00 0.47 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 962.4826 1006.9294 1012.1108 Red. masses -- 1.7851 5.4115 1.7602 Frc consts -- 0.9743 3.2327 1.0624 IR Inten -- 12.8734 19.5951 7.3857 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 -0.01 -0.10 -0.02 0.02 -0.03 0.04 0.05 -0.09 0.04 4 6 0.03 0.04 0.12 0.00 -0.01 -0.03 -0.08 0.06 0.05 5 1 0.51 0.13 0.33 0.09 0.01 0.04 -0.15 -0.02 -0.27 6 1 -0.51 0.13 -0.33 0.09 -0.01 0.04 0.15 -0.02 0.27 7 6 -0.01 0.01 -0.01 0.21 0.06 -0.18 -0.02 -0.02 -0.01 8 1 -0.07 0.04 -0.01 0.15 0.24 -0.08 0.08 0.01 0.05 9 6 0.01 0.01 0.01 0.21 -0.06 -0.18 0.02 -0.02 0.01 10 1 0.07 0.04 0.01 0.15 -0.24 -0.08 -0.08 0.01 -0.05 11 1 0.13 -0.11 -0.01 -0.23 0.01 -0.02 -0.49 0.00 -0.33 12 1 -0.13 -0.11 0.01 -0.23 -0.01 -0.03 0.49 0.00 0.33 13 6 -0.02 0.04 -0.06 -0.01 0.02 -0.01 0.02 0.03 -0.08 14 1 0.02 0.06 0.09 0.02 -0.04 0.00 0.04 0.01 -0.05 15 1 0.06 0.08 -0.12 0.04 0.12 0.00 0.01 0.05 -0.06 16 6 0.02 0.04 0.06 -0.01 -0.02 -0.01 -0.02 0.03 0.08 17 1 -0.02 0.06 -0.09 0.02 0.04 0.00 -0.04 0.01 0.05 18 1 -0.06 0.08 0.12 0.04 -0.12 0.00 -0.01 0.05 0.06 19 8 0.00 -0.02 0.00 -0.05 0.16 0.02 0.01 0.01 0.00 20 8 0.00 -0.02 0.00 -0.05 -0.16 0.02 -0.01 0.01 0.00 21 6 0.00 0.03 0.00 -0.27 0.00 0.27 0.00 -0.02 0.00 22 1 0.00 0.03 0.00 -0.26 0.00 0.27 0.00 0.00 0.00 23 1 0.00 0.06 0.00 -0.27 0.00 0.26 0.00 -0.02 0.00 28 29 30 A A A Frequencies -- 1022.2488 1053.6157 1071.0840 Red. masses -- 2.7677 1.9945 2.0416 Frc consts -- 1.7040 1.3045 1.3799 IR Inten -- 5.1598 5.9490 97.2657 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 -0.05 -0.13 -0.02 -0.07 -0.04 -0.05 -0.03 0.00 -0.04 4 6 0.11 -0.11 -0.07 -0.03 0.02 0.06 0.01 -0.03 0.00 5 1 -0.03 0.07 -0.21 0.00 0.01 -0.08 -0.05 0.08 -0.01 6 1 -0.03 -0.07 -0.21 0.00 0.01 0.08 -0.05 -0.08 -0.01 7 6 -0.01 0.02 0.00 0.03 0.01 -0.03 -0.04 -0.11 0.03 8 1 0.01 0.13 0.09 0.06 0.00 -0.03 0.29 -0.50 -0.16 9 6 -0.01 -0.02 0.00 -0.03 0.01 0.03 -0.04 0.11 0.03 10 1 0.01 -0.13 0.09 -0.06 0.00 0.03 0.29 0.50 -0.16 11 1 -0.15 -0.17 0.33 0.13 -0.07 0.06 0.14 -0.03 0.08 12 1 -0.15 0.17 0.33 -0.13 -0.07 -0.06 0.14 0.03 0.08 13 6 -0.03 0.15 0.06 0.17 0.01 0.01 -0.01 0.01 0.02 14 1 -0.05 0.32 0.23 -0.02 0.13 -0.44 -0.03 0.10 0.06 15 1 -0.03 0.17 0.06 -0.25 -0.05 0.38 0.00 -0.12 -0.05 16 6 -0.03 -0.15 0.06 -0.17 0.01 -0.01 -0.01 -0.01 0.02 17 1 -0.05 -0.32 0.23 0.02 0.13 0.44 -0.03 -0.10 0.06 18 1 -0.03 -0.17 0.06 0.25 -0.05 -0.38 0.00 0.12 -0.05 19 8 -0.01 0.00 0.01 -0.02 -0.01 0.01 0.08 0.00 -0.06 20 8 -0.01 0.00 0.01 0.02 -0.01 -0.01 0.08 0.00 -0.06 21 6 0.03 0.00 -0.03 0.00 0.02 0.00 -0.12 0.00 0.13 22 1 0.01 0.00 -0.02 0.00 -0.05 0.00 -0.09 0.00 0.11 23 1 0.03 0.00 -0.03 0.00 -0.02 0.00 -0.12 0.00 0.11 31 32 33 A A A Frequencies -- 1095.2431 1111.4628 1158.0992 Red. masses -- 3.1510 1.7231 1.4830 Frc consts -- 2.2270 1.2541 1.1719 IR Inten -- 0.6335 0.6261 6.9879 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 -0.02 -0.01 -0.02 -0.04 0.00 0.06 0.00 0.00 0.00 4 6 -0.02 0.01 0.01 0.04 -0.10 -0.03 0.00 0.00 0.00 5 1 -0.01 0.01 -0.02 -0.13 0.47 0.10 -0.01 0.02 0.01 6 1 0.01 0.01 0.02 -0.13 -0.47 0.10 -0.01 -0.02 0.01 7 6 -0.13 0.00 0.21 0.01 0.01 0.00 0.02 -0.01 -0.01 8 1 -0.58 -0.12 -0.04 -0.03 0.03 0.00 0.02 -0.01 -0.01 9 6 0.13 0.00 -0.21 0.01 -0.01 0.00 0.02 0.01 -0.01 10 1 0.58 -0.12 0.04 -0.03 -0.03 0.00 0.02 0.01 -0.01 11 1 0.04 -0.03 0.01 -0.10 -0.03 0.31 0.02 0.00 -0.02 12 1 -0.04 -0.03 -0.01 -0.10 0.03 0.31 0.02 0.00 -0.02 13 6 0.04 0.00 0.01 0.02 -0.11 -0.05 0.00 0.00 0.00 14 1 -0.01 0.05 -0.09 0.01 -0.16 -0.12 -0.01 0.03 0.02 15 1 -0.05 -0.01 0.08 0.03 -0.24 -0.11 0.01 -0.03 -0.02 16 6 -0.04 0.00 -0.01 0.02 0.11 -0.05 0.00 0.00 0.00 17 1 0.01 0.05 0.09 0.01 0.16 -0.12 -0.01 -0.03 0.02 18 1 0.05 -0.01 -0.08 0.03 0.24 -0.11 0.01 0.03 -0.02 19 8 0.10 0.04 -0.10 -0.01 0.00 0.00 0.02 -0.01 0.05 20 8 -0.10 0.04 0.10 -0.01 0.00 0.00 0.02 0.01 0.05 21 6 0.00 -0.12 0.00 0.01 0.00 -0.01 -0.12 0.00 -0.14 22 1 0.00 0.19 0.00 0.01 0.00 -0.01 0.61 0.00 -0.29 23 1 0.00 0.16 0.00 0.01 0.00 -0.01 -0.27 0.00 0.65 34 35 36 A A A Frequencies -- 1184.5138 1184.7510 1206.1425 Red. masses -- 1.1412 1.1724 1.8395 Frc consts -- 0.9434 0.9696 1.5767 IR Inten -- 47.1538 0.0152 208.1185 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 0.02 0.00 -0.01 0.04 0.04 -0.05 -0.01 -0.01 0.00 4 6 -0.01 -0.02 0.01 -0.02 -0.03 0.02 0.00 -0.01 0.00 5 1 -0.17 0.37 0.15 0.17 -0.36 -0.15 -0.10 0.23 0.09 6 1 -0.18 -0.38 0.16 -0.16 -0.35 0.14 -0.10 -0.23 0.09 7 6 0.03 -0.01 -0.01 0.00 0.00 0.00 -0.06 0.05 0.05 8 1 0.00 -0.03 -0.05 0.00 0.01 0.01 -0.31 0.31 0.18 9 6 0.03 0.01 -0.01 0.00 0.00 0.00 -0.06 -0.05 0.05 10 1 0.00 0.03 -0.05 0.00 0.00 0.00 -0.31 -0.31 0.18 11 1 0.19 0.02 -0.37 0.29 0.05 -0.45 0.10 0.00 -0.18 12 1 0.18 -0.02 -0.36 -0.30 0.05 0.46 0.10 0.00 -0.18 13 6 -0.01 0.02 0.00 -0.01 0.01 0.01 0.02 0.00 -0.01 14 1 -0.06 0.29 0.19 -0.01 0.05 0.04 0.02 -0.01 -0.02 15 1 0.02 -0.02 -0.05 -0.01 0.10 0.05 -0.07 0.27 0.20 16 6 -0.01 -0.02 0.00 0.01 0.01 -0.01 0.02 0.00 -0.01 17 1 -0.06 -0.28 0.19 0.01 0.06 -0.04 0.02 0.01 -0.02 18 1 0.02 0.03 -0.05 0.01 0.10 -0.04 -0.07 -0.27 0.20 19 8 -0.03 0.00 0.02 0.00 0.00 0.00 0.10 0.02 -0.08 20 8 -0.03 0.00 0.02 0.00 0.00 0.00 0.10 -0.02 -0.08 21 6 0.04 0.00 -0.01 0.00 0.00 0.00 -0.09 0.00 0.06 22 1 -0.05 0.00 0.01 0.00 0.02 0.00 0.03 0.00 0.03 23 1 0.04 0.00 -0.06 0.00 -0.02 0.00 -0.09 0.00 0.09 37 38 39 A A A Frequencies -- 1207.9857 1236.3026 1298.8938 Red. masses -- 1.0527 1.1799 1.0918 Frc consts -- 0.9051 1.0626 1.0853 IR Inten -- 0.0160 22.1282 3.1931 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 -0.01 -0.02 -0.02 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 5 1 0.00 -0.01 0.00 -0.05 0.14 0.05 -0.02 0.02 0.00 6 1 0.00 -0.01 0.00 -0.05 -0.14 0.05 0.02 0.02 0.00 7 6 0.00 0.00 -0.01 0.01 -0.01 -0.03 -0.01 0.01 0.01 8 1 0.02 -0.03 -0.02 0.21 -0.15 -0.07 0.03 -0.05 -0.02 9 6 0.00 0.00 0.01 0.01 0.01 -0.03 0.01 0.01 -0.01 10 1 -0.02 -0.03 0.02 0.21 0.15 -0.07 -0.03 -0.05 0.02 11 1 0.01 0.00 -0.01 0.10 -0.02 -0.03 -0.01 -0.01 0.04 12 1 -0.01 0.00 0.01 0.10 0.02 -0.03 0.01 -0.01 -0.04 13 6 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 -0.01 -0.02 14 1 0.00 -0.01 0.00 0.06 -0.22 -0.21 0.07 -0.40 -0.14 15 1 0.00 0.01 0.00 -0.10 0.41 0.33 -0.04 0.51 0.21 16 6 0.00 0.00 0.00 0.04 0.00 0.00 0.05 -0.01 0.02 17 1 0.00 -0.01 0.00 0.06 0.22 -0.21 -0.07 -0.40 0.14 18 1 0.00 0.01 0.00 -0.10 -0.41 0.33 0.04 0.51 -0.21 19 8 -0.02 0.01 -0.02 -0.03 -0.01 0.03 0.00 0.00 0.00 20 8 0.02 0.01 0.02 -0.03 0.01 0.03 0.00 0.00 0.00 21 6 0.00 -0.03 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 22 1 0.00 -0.70 0.00 0.02 0.00 -0.02 0.00 0.03 0.00 23 1 0.00 0.71 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1307.2533 1318.6902 1371.3466 Red. masses -- 1.2654 1.9473 1.3132 Frc consts -- 1.2741 1.9951 1.4551 IR Inten -- 0.0001 6.0282 0.8599 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 0.00 0.05 -0.02 -0.10 -0.02 -0.01 0.03 4 6 0.00 0.00 0.00 -0.05 -0.05 0.05 -0.02 -0.04 0.02 5 1 -0.01 0.01 0.00 -0.09 0.14 0.09 -0.11 0.24 0.09 6 1 0.01 0.01 0.00 -0.09 -0.14 0.09 0.11 0.24 -0.09 7 6 0.06 -0.06 -0.05 0.02 -0.03 0.01 0.00 0.00 0.00 8 1 -0.38 0.46 0.23 -0.16 0.08 0.04 0.00 0.00 0.00 9 6 -0.06 -0.06 0.05 0.02 0.03 0.01 0.00 0.00 0.00 10 1 0.38 0.46 -0.23 -0.16 -0.08 0.04 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.17 -0.01 -0.28 12 1 0.00 0.00 0.00 -0.02 0.02 -0.02 -0.17 -0.01 0.28 13 6 0.00 0.00 -0.01 -0.01 0.12 0.08 -0.02 0.08 0.06 14 1 0.01 -0.04 -0.01 0.09 -0.42 -0.34 0.06 -0.36 -0.27 15 1 -0.01 0.05 0.03 0.07 -0.23 -0.17 0.08 -0.24 -0.18 16 6 0.00 0.00 0.01 -0.01 -0.12 0.08 0.02 0.08 -0.06 17 1 -0.01 -0.04 0.01 0.09 0.42 -0.34 -0.06 -0.36 0.27 18 1 0.01 0.05 -0.03 0.07 0.23 -0.17 -0.08 -0.24 0.19 19 8 0.01 0.03 -0.03 0.00 0.01 0.00 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 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 23 1 0.00 -0.25 0.00 0.01 0.00 -0.03 0.00 -0.03 0.00 43 44 45 A A A Frequencies -- 1403.4341 1453.8153 1464.4760 Red. masses -- 1.5893 2.5654 1.3329 Frc consts -- 1.8444 3.1947 1.6842 IR Inten -- 2.7757 81.0215 4.2183 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 0.04 -0.04 -0.09 -0.02 -0.05 0.08 0.00 0.00 0.00 4 6 0.01 0.06 0.00 0.03 0.06 -0.03 0.00 0.00 0.00 5 1 0.20 -0.39 -0.16 -0.05 0.07 0.00 0.00 0.01 0.01 6 1 -0.20 -0.39 0.16 -0.05 -0.07 0.00 0.00 0.01 -0.01 7 6 0.00 0.00 0.00 -0.07 0.21 0.01 -0.04 0.03 0.03 8 1 -0.01 0.00 -0.01 0.39 -0.15 -0.17 0.10 -0.14 -0.05 9 6 0.00 0.00 0.00 -0.07 -0.21 0.01 0.04 0.03 -0.03 10 1 0.01 0.00 0.01 0.39 0.15 -0.17 -0.10 -0.14 0.05 11 1 -0.21 -0.05 0.30 0.04 -0.03 -0.27 0.01 0.00 0.00 12 1 0.21 -0.05 -0.30 0.04 0.03 -0.27 -0.01 0.00 0.00 13 6 -0.03 0.05 0.09 -0.01 0.07 0.00 0.00 -0.01 0.00 14 1 0.01 -0.24 -0.16 0.07 -0.20 -0.11 -0.02 0.05 0.00 15 1 0.07 -0.16 -0.11 0.02 -0.24 -0.17 0.02 0.02 -0.01 16 6 0.03 0.05 -0.09 -0.01 -0.07 0.00 0.00 -0.01 0.00 17 1 -0.01 -0.24 0.16 0.07 0.20 -0.11 0.02 0.05 0.00 18 1 -0.07 -0.16 0.11 0.02 0.24 -0.17 -0.02 0.02 0.01 19 8 0.00 0.00 0.00 0.02 -0.03 0.00 0.04 -0.02 -0.03 20 8 0.00 0.00 0.00 0.02 0.03 0.00 -0.04 -0.02 0.03 21 6 0.00 0.01 0.00 -0.02 0.00 0.02 0.00 0.12 0.00 22 1 0.00 -0.04 0.00 0.02 0.00 0.01 0.00 -0.70 0.00 23 1 0.00 -0.04 0.00 -0.02 0.00 -0.01 0.00 -0.64 0.00 46 47 48 A A A Frequencies -- 1482.7941 1521.1314 1540.2702 Red. masses -- 1.9117 1.1015 1.2958 Frc consts -- 2.4764 1.5017 1.8112 IR Inten -- 17.0685 1.3317 6.2178 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 -0.09 0.00 0.12 0.01 0.01 -0.01 -0.02 -0.02 0.02 4 6 0.02 -0.11 -0.03 -0.02 -0.01 0.02 0.02 0.06 -0.02 5 1 0.20 -0.23 -0.18 -0.02 0.06 0.01 -0.03 0.05 0.02 6 1 0.20 0.23 -0.18 0.02 0.06 -0.01 -0.03 -0.05 0.02 7 6 0.01 -0.07 0.00 0.00 0.00 0.00 0.01 -0.06 -0.01 8 1 -0.11 0.04 0.06 -0.01 0.01 0.00 -0.06 0.03 0.05 9 6 0.01 0.07 0.00 0.00 0.00 0.00 0.01 0.06 -0.01 10 1 -0.11 -0.04 0.06 0.01 0.01 0.00 -0.06 -0.03 0.05 11 1 0.30 0.00 -0.41 -0.02 0.01 0.02 0.00 -0.02 -0.03 12 1 0.30 0.00 -0.41 0.02 0.01 -0.02 0.00 0.02 -0.03 13 6 0.01 0.03 -0.01 -0.01 -0.04 0.04 0.01 0.04 -0.05 14 1 0.01 -0.09 -0.17 -0.23 0.26 -0.37 0.23 -0.26 0.34 15 1 0.06 -0.05 -0.10 0.36 0.25 -0.21 -0.35 -0.26 0.18 16 6 0.01 -0.03 -0.01 0.01 -0.04 -0.04 0.01 -0.04 -0.05 17 1 0.01 0.09 -0.17 0.23 0.26 0.37 0.23 0.26 0.34 18 1 0.06 0.05 -0.10 -0.36 0.25 0.21 -0.35 0.26 0.18 19 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 21 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 22 1 -0.01 0.00 0.00 0.00 0.02 0.00 0.09 0.00 -0.02 23 1 0.00 0.00 0.01 0.00 0.03 0.00 0.01 0.00 -0.08 49 50 51 A A A Frequencies -- 1559.5604 1583.0287 1601.6594 Red. masses -- 2.9900 1.0960 3.6470 Frc consts -- 4.2847 1.6183 5.5122 IR Inten -- 8.0914 7.1359 1.9658 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 0.05 0.08 -0.06 0.00 0.00 0.00 -0.14 -0.08 0.17 4 6 -0.07 -0.22 0.05 0.00 0.00 0.00 0.16 0.12 -0.16 5 1 0.15 -0.21 -0.10 0.00 0.00 0.00 0.09 -0.45 -0.04 6 1 0.15 0.21 -0.10 0.00 0.00 0.00 -0.09 -0.45 0.04 7 6 0.00 0.13 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 8 1 0.09 -0.06 -0.14 0.00 0.00 0.01 -0.02 0.00 -0.01 9 6 0.00 -0.13 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 10 1 0.09 0.06 -0.14 0.00 0.00 0.01 0.02 0.00 0.01 11 1 0.06 0.09 -0.02 0.00 0.00 0.00 0.14 -0.10 -0.25 12 1 0.06 -0.09 -0.02 0.00 0.00 0.00 -0.14 -0.10 0.25 13 6 0.01 -0.01 -0.03 0.00 0.01 0.00 0.02 0.00 -0.03 14 1 0.14 -0.07 0.37 0.03 -0.04 0.03 -0.04 0.01 -0.23 15 1 -0.28 -0.09 0.22 -0.04 -0.03 0.03 0.11 0.06 -0.09 16 6 0.01 0.01 -0.03 0.00 -0.01 0.00 -0.02 0.00 0.03 17 1 0.14 0.07 0.37 0.03 0.04 0.03 0.04 0.01 0.23 18 1 -0.28 0.09 0.22 -0.04 0.03 0.03 -0.11 0.06 0.09 19 8 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 20 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 21 6 -0.01 0.00 0.01 0.06 0.00 -0.06 0.00 0.00 0.00 22 1 0.03 0.00 0.00 -0.70 0.00 0.12 0.00 0.00 0.00 23 1 0.00 0.00 -0.04 -0.09 0.00 0.68 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.3658 3020.9943 3036.2987 Red. masses -- 1.0737 1.0553 1.0696 Frc consts -- 5.7594 5.6743 5.8095 IR Inten -- 20.5679 106.8211 72.4650 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 12 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 13 6 0.03 -0.02 0.04 0.00 0.00 0.00 -0.02 0.02 -0.04 14 1 0.12 0.04 -0.02 0.04 0.01 -0.01 -0.19 -0.07 0.04 15 1 -0.46 0.22 -0.47 -0.02 0.01 -0.01 0.45 -0.21 0.45 16 6 -0.03 -0.02 -0.04 0.00 0.00 0.00 -0.02 -0.02 -0.04 17 1 -0.12 0.04 0.02 0.04 -0.01 -0.01 -0.19 0.07 0.04 18 1 0.46 0.22 0.47 -0.02 -0.01 -0.01 0.45 0.21 0.45 19 8 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 6 0.00 0.00 0.00 0.03 0.00 -0.06 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.19 0.00 0.82 0.01 0.00 0.05 23 1 0.00 0.00 0.00 -0.52 0.00 -0.12 -0.01 0.00 0.00 55 56 57 A A A Frequencies -- 3061.2286 3069.1602 3087.4343 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1581 6.0496 6.1419 IR Inten -- 86.3335 7.6700 35.9459 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 12 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 13 6 0.00 0.00 0.00 -0.06 -0.02 0.01 -0.06 -0.02 0.00 14 1 -0.06 -0.02 0.02 0.62 0.25 -0.18 0.60 0.24 -0.18 15 1 0.00 0.00 0.00 0.07 -0.04 0.08 0.12 -0.07 0.14 16 6 0.00 0.00 0.00 0.06 -0.02 -0.01 -0.06 0.02 0.00 17 1 -0.06 0.02 0.02 -0.62 0.25 0.18 0.60 -0.24 -0.18 18 1 0.00 0.00 0.00 -0.07 -0.04 -0.08 0.12 0.07 0.14 19 8 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 6 0.08 0.00 0.06 0.00 0.00 0.00 0.01 0.00 0.01 22 1 -0.09 0.00 -0.50 0.00 0.00 0.00 -0.02 0.00 -0.09 23 1 -0.83 0.00 -0.15 0.00 0.00 0.00 -0.05 0.00 -0.01 58 59 60 A A A Frequencies -- 3153.4977 3159.2624 3171.8906 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4744 IR Inten -- 4.9101 5.8044 49.5665 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 -0.01 -0.04 0.00 -0.01 -0.05 0.00 -0.01 -0.04 0.00 4 6 -0.02 0.02 0.03 -0.01 0.01 0.02 0.02 -0.02 -0.03 5 1 -0.25 -0.25 0.35 0.15 0.15 -0.21 0.25 0.25 -0.36 6 1 0.25 -0.25 -0.35 0.15 -0.15 -0.21 -0.25 0.25 0.36 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.05 0.50 0.04 0.07 0.63 0.06 0.05 0.49 0.04 12 1 -0.05 0.50 -0.04 0.07 -0.63 0.06 -0.05 0.49 -0.04 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.01 -0.01 0.03 0.01 -0.01 0.01 0.00 -0.01 15 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.01 0.01 0.03 -0.01 -0.01 -0.01 0.00 0.01 18 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 19 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3185.8106 3290.8778 3307.6182 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9543 7.0984 IR Inten -- 30.7645 0.0867 1.5907 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 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.02 -0.04 0.05 0.02 0.04 -0.05 8 1 0.00 0.00 0.00 0.18 0.43 -0.53 -0.18 -0.43 0.53 9 6 0.00 0.00 0.00 0.02 -0.04 -0.05 0.02 -0.04 -0.05 10 1 0.00 0.00 0.00 -0.18 0.43 0.53 -0.18 0.43 0.53 11 1 0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 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 -- 944.863221782.115551902.47179 X 0.99987 0.00000 -0.01598 Y 0.00000 1.00000 0.00001 Z 0.01598 -0.00002 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): 1.91006 1.01270 0.94863 1 imaginary frequencies ignored. Zero-point vibrational energy 509181.7 (Joules/Mol) 121.69734 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.73 177.32 194.41 248.85 287.58 (Kelvin) 351.51 400.54 531.84 730.65 776.21 853.09 857.00 1017.82 1072.89 1126.47 1168.28 1201.32 1208.83 1231.08 1260.07 1330.60 1364.65 1383.93 1384.80 1448.75 1456.20 1470.79 1515.92 1541.05 1575.81 1599.15 1666.24 1704.25 1704.59 1735.37 1738.02 1778.76 1868.82 1880.84 1897.30 1973.06 2019.23 2091.71 2107.05 2133.41 2188.57 2216.10 2243.86 2277.62 2304.43 4341.31 4346.53 4368.55 4404.42 4415.83 4442.12 4537.17 4545.47 4563.64 4583.67 4734.83 4758.92 Zero-point correction= 0.193937 (Hartree/Particle) Thermal correction to Energy= 0.203258 Thermal correction to Enthalpy= 0.204202 Thermal correction to Gibbs Free Energy= 0.159501 Sum of electronic and zero-point Energies= -500.294732 Sum of electronic and thermal Energies= -500.285411 Sum of electronic and thermal Enthalpies= -500.284467 Sum of electronic and thermal Free Energies= -500.329168 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.546 36.600 94.081 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.769 30.639 23.563 Vibration 1 0.604 1.950 3.484 Vibration 2 0.610 1.930 3.049 Vibration 3 0.613 1.918 2.872 Vibration 4 0.626 1.876 2.403 Vibration 5 0.638 1.840 2.134 Vibration 6 0.660 1.772 1.771 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 0.431370D-73 -73.365150 -168.929502 Total V=0 0.691050D+16 15.839510 36.471819 Vib (Bot) 0.913298D-87 -87.039388 -200.415597 Vib (Bot) 1 0.208394D+01 0.318885 0.734260 Vib (Bot) 2 0.165687D+01 0.219288 0.504930 Vib (Bot) 3 0.150678D+01 0.178050 0.409975 Vib (Bot) 4 0.116402D+01 0.065961 0.151881 Vib (Bot) 5 0.997613D+00 -0.001038 -0.002390 Vib (Bot) 6 0.800997D+00 -0.096369 -0.221897 Vib (Bot) 7 0.691206D+00 -0.160393 -0.369318 Vib (Bot) 8 0.492640D+00 -0.307470 -0.707976 Vib (Bot) 9 0.321381D+00 -0.492979 -1.135127 Vib (Bot) 10 0.293817D+00 -0.531924 -1.224799 Vib (Bot) 11 0.253665D+00 -0.595739 -1.371740 Vib (Bot) 12 0.251806D+00 -0.598934 -1.379097 Vib (V=0) 0.146309D+03 2.165272 4.985724 Vib (V=0) 1 0.264308D+01 0.422111 0.971946 Vib (V=0) 2 0.223067D+01 0.348435 0.802302 Vib (V=0) 3 0.208757D+01 0.319641 0.736002 Vib (V=0) 4 0.176687D+01 0.247203 0.569207 Vib (V=0) 5 0.161590D+01 0.208414 0.479892 Vib (V=0) 6 0.144424D+01 0.159641 0.367586 Vib (V=0) 7 0.135309D+01 0.131327 0.302392 Vib (V=0) 8 0.120192D+01 0.079876 0.183922 Vib (V=0) 9 0.109438D+01 0.039168 0.090187 Vib (V=0) 10 0.107994D+01 0.033399 0.076904 Vib (V=0) 11 0.106067D+01 0.025579 0.058897 Vib (V=0) 12 0.105983D+01 0.025235 0.058106 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640705D+06 5.806658 13.370324 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003657 -0.000011679 -0.000004089 2 6 -0.000014657 -0.000008361 -0.000002799 3 6 -0.000009740 0.000009753 -0.000001358 4 6 -0.000000330 0.000011133 -0.000003339 5 1 -0.000000011 -0.000000978 -0.000000837 6 1 -0.000000176 0.000000745 -0.000001053 7 6 0.000006434 0.000030625 0.000015917 8 1 -0.000003581 0.000001870 -0.000002392 9 6 -0.000000720 -0.000029644 0.000013173 10 1 -0.000001720 -0.000002056 -0.000000903 11 1 0.000001789 -0.000000316 -0.000004396 12 1 0.000003199 0.000000395 -0.000003525 13 6 0.000006757 -0.000005995 0.000011222 14 1 -0.000009543 -0.000005259 -0.000008718 15 1 -0.000003324 0.000001212 0.000001254 16 6 0.000006880 0.000005746 0.000012675 17 1 -0.000008743 0.000005106 -0.000009206 18 1 -0.000003477 -0.000001343 0.000001097 19 8 -0.000014808 -0.000051425 0.000016684 20 8 -0.000013411 0.000050873 0.000017383 21 6 0.000044094 -0.000000064 -0.000039308 22 1 0.000010273 -0.000000031 -0.000004192 23 1 0.000001157 -0.000000308 -0.000003289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051425 RMS 0.000014166 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043392 RMS 0.000006010 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 --- -0.03191 0.00086 0.00111 0.00176 0.00429 Eigenvalues --- 0.00507 0.01274 0.01369 0.01441 0.01594 Eigenvalues --- 0.01687 0.01858 0.02067 0.02137 0.02234 Eigenvalues --- 0.02575 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04651 0.04940 Eigenvalues --- 0.05186 0.05246 0.05742 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11252 Eigenvalues --- 0.11861 0.12444 0.12617 0.15483 0.16306 Eigenvalues --- 0.18373 0.18740 0.23371 0.24268 0.26914 Eigenvalues --- 0.27586 0.29673 0.30157 0.30783 0.32285 Eigenvalues --- 0.32446 0.32887 0.34620 0.35304 0.35333 Eigenvalues --- 0.35475 0.35566 0.36572 0.38193 0.38370 Eigenvalues --- 0.41328 0.41739 0.43945 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56542 0.56535 0.16958 -0.16958 -0.14496 D63 D54 D56 R13 D33 1 0.14495 0.11838 -0.11838 -0.11437 0.11052 Angle between quadratic step and forces= 82.28 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026259 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62033 0.00001 0.00000 -0.00003 -0.00003 2.62029 R2 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 4.37579 -0.00001 0.00000 0.00011 0.00011 4.37590 R5 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R6 2.86314 0.00000 0.00000 0.00002 0.00002 2.86316 R7 2.62034 0.00000 0.00000 -0.00005 -0.00005 2.62029 R8 4.37550 -0.00001 0.00000 0.00040 0.00040 4.37589 R9 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R10 2.86316 0.00000 0.00000 0.00001 0.00001 2.86316 R11 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R12 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R13 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R14 2.63222 -0.00002 0.00000 -0.00001 -0.00001 2.63220 R15 2.03575 0.00000 0.00000 -0.00001 -0.00001 2.03574 R16 2.63225 -0.00002 0.00000 -0.00005 -0.00005 2.63220 R17 2.07027 0.00000 0.00000 0.00002 0.00002 2.07029 R18 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07660 R19 2.94449 0.00000 0.00000 0.00005 0.00005 2.94454 R20 4.44353 0.00000 0.00000 -0.00237 -0.00237 4.44116 R21 2.07027 0.00000 0.00000 0.00001 0.00001 2.07028 R22 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07660 R23 4.44350 0.00000 0.00000 -0.00234 -0.00234 4.44115 R24 2.69197 -0.00004 0.00000 -0.00017 -0.00017 2.69179 R25 2.69196 -0.00004 0.00000 -0.00016 -0.00016 2.69179 R26 2.07617 0.00000 0.00000 0.00002 0.00002 2.07618 R27 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 A1 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A2 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A3 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A4 1.72734 0.00000 0.00000 0.00000 0.00000 1.72734 A5 2.08086 0.00000 0.00000 -0.00005 -0.00005 2.08081 A6 2.09870 0.00000 0.00000 0.00008 0.00008 2.09878 A7 1.73926 0.00000 0.00000 -0.00002 -0.00002 1.73924 A8 1.63586 0.00000 0.00000 -0.00008 -0.00008 1.63578 A9 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A10 1.72740 0.00000 0.00000 -0.00006 -0.00006 1.72734 A11 2.08085 0.00000 0.00000 -0.00004 -0.00004 2.08081 A12 2.09867 0.00000 0.00000 0.00011 0.00011 2.09878 A13 1.73926 0.00000 0.00000 -0.00003 -0.00003 1.73924 A14 1.63592 0.00000 0.00000 -0.00014 -0.00014 1.63578 A15 2.01641 0.00000 0.00000 0.00003 0.00003 2.01644 A16 2.06739 0.00000 0.00000 0.00002 0.00002 2.06741 A17 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A18 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A19 1.54412 0.00000 0.00000 0.00001 0.00001 1.54414 A20 1.86428 0.00000 0.00000 0.00001 0.00001 1.86429 A21 1.86554 0.00001 0.00000 0.00003 0.00003 1.86557 A22 2.21848 0.00000 0.00000 0.00006 0.00006 2.21853 A23 1.99454 0.00000 0.00000 -0.00002 -0.00002 1.99452 A24 1.90234 -0.00001 0.00000 -0.00007 -0.00007 1.90228 A25 1.86434 0.00000 0.00000 -0.00005 -0.00005 1.86429 A26 1.54422 0.00000 0.00000 -0.00008 -0.00008 1.54414 A27 1.86556 0.00001 0.00000 0.00001 0.00001 1.86557 A28 2.21842 0.00000 0.00000 0.00011 0.00011 2.21853 A29 1.90231 -0.00001 0.00000 -0.00003 -0.00003 1.90228 A30 1.99451 0.00000 0.00000 0.00001 0.00001 1.99452 A31 1.91110 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A32 1.87940 0.00000 0.00000 0.00007 0.00007 1.87947 A33 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A34 1.84425 0.00000 0.00000 0.00002 0.00002 1.84427 A35 1.94889 0.00000 0.00000 0.00003 0.00003 1.94893 A36 1.90728 0.00000 0.00000 0.00001 0.00001 1.90728 A37 2.15583 -0.00001 0.00000 -0.00015 -0.00016 2.15568 A38 1.96752 0.00000 0.00000 -0.00001 -0.00001 1.96752 A39 1.91110 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A40 1.87941 0.00000 0.00000 0.00006 0.00006 1.87947 A41 1.94889 0.00000 0.00000 0.00003 0.00003 1.94893 A42 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A43 1.84425 0.00000 0.00000 0.00003 0.00003 1.84427 A44 2.15586 -0.00001 0.00000 -0.00018 -0.00018 2.15568 A45 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A46 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A47 1.87431 0.00001 0.00000 0.00001 0.00001 1.87432 A48 1.91790 0.00000 0.00000 -0.00001 -0.00001 1.91789 A49 1.91614 0.00000 0.00000 0.00001 0.00001 1.91615 A50 1.91791 0.00000 0.00000 -0.00002 -0.00002 1.91789 A51 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A52 1.92090 0.00000 0.00000 0.00002 0.00002 1.92092 A53 1.05487 0.00001 0.00000 0.00067 0.00067 1.05553 A54 1.82354 0.00000 0.00000 0.00044 0.00044 1.82398 A55 1.82353 0.00000 0.00000 0.00045 0.00045 1.82398 D1 -1.13879 0.00000 0.00000 -0.00005 -0.00005 -1.13883 D2 -2.99629 0.00000 0.00000 0.00000 0.00000 -2.99630 D3 0.60104 0.00000 0.00000 -0.00012 -0.00012 0.60092 D4 1.76001 0.00000 0.00000 -0.00008 -0.00008 1.75993 D5 -0.09749 0.00000 0.00000 -0.00004 -0.00004 -0.09754 D6 -2.78334 0.00000 0.00000 -0.00016 -0.00016 -2.78350 D7 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D8 2.90006 0.00000 0.00000 -0.00004 -0.00004 2.90002 D9 -2.90002 0.00000 0.00000 0.00000 0.00000 -2.90002 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.25616 0.00000 0.00000 -0.00005 -0.00005 -1.25621 D12 0.98650 0.00000 0.00000 0.00002 0.00002 0.98652 D13 3.02084 -0.00001 0.00000 -0.00004 -0.00004 3.02080 D14 0.87114 0.00000 0.00000 -0.00011 -0.00011 0.87103 D15 3.11380 0.00000 0.00000 -0.00004 -0.00004 3.11376 D16 -1.13504 -0.00001 0.00000 -0.00010 -0.00010 -1.13514 D17 2.90783 0.00000 0.00000 -0.00012 -0.00012 2.90771 D18 -1.13269 0.00000 0.00000 -0.00005 -0.00005 -1.13274 D19 0.90165 -0.00001 0.00000 -0.00010 -0.00010 0.90154 D20 -0.56930 0.00000 0.00000 0.00010 0.00010 -0.56921 D21 -2.75018 0.00000 0.00000 0.00014 0.00014 -2.75003 D22 1.53584 0.00000 0.00000 0.00014 0.00014 1.53598 D23 1.22213 0.00000 0.00000 0.00006 0.00006 1.22219 D24 -0.95875 0.00000 0.00000 0.00011 0.00011 -0.95864 D25 -2.95592 0.00000 0.00000 0.00010 0.00010 -2.95582 D26 3.01200 0.00000 0.00000 0.00000 0.00000 3.01200 D27 0.83113 0.00000 0.00000 0.00005 0.00005 0.83118 D28 -1.16604 0.00000 0.00000 0.00005 0.00005 -1.16600 D29 1.13880 0.00000 0.00000 0.00004 0.00004 1.13883 D30 -1.75996 0.00000 0.00000 0.00003 0.00003 -1.75993 D31 2.99634 0.00000 0.00000 -0.00005 -0.00005 2.99630 D32 0.09759 0.00000 0.00000 -0.00005 -0.00005 0.09754 D33 -0.60114 0.00000 0.00000 0.00021 0.00021 -0.60093 D34 2.78329 0.00000 0.00000 0.00021 0.00021 2.78350 D35 -0.98651 0.00000 0.00000 -0.00001 -0.00001 -0.98652 D36 1.25615 0.00000 0.00000 0.00006 0.00006 1.25621 D37 -3.02085 0.00001 0.00000 0.00005 0.00005 -3.02080 D38 -3.11381 0.00000 0.00000 0.00006 0.00006 -3.11376 D39 -0.87116 0.00000 0.00000 0.00013 0.00013 -0.87103 D40 1.13503 0.00001 0.00000 0.00012 0.00012 1.13514 D41 1.13268 0.00000 0.00000 0.00006 0.00006 1.13274 D42 -2.90785 0.00000 0.00000 0.00013 0.00013 -2.90771 D43 -0.90166 0.00001 0.00000 0.00012 0.00012 -0.90154 D44 2.75030 0.00000 0.00000 -0.00027 -0.00027 2.75004 D45 -1.53571 0.00000 0.00000 -0.00027 -0.00027 -1.53597 D46 0.56943 0.00000 0.00000 -0.00022 -0.00022 0.56921 D47 0.95877 0.00000 0.00000 -0.00013 -0.00013 0.95864 D48 2.95594 0.00000 0.00000 -0.00013 -0.00013 2.95582 D49 -1.22210 0.00000 0.00000 -0.00008 -0.00008 -1.22219 D50 -0.83114 0.00000 0.00000 -0.00004 -0.00004 -0.83118 D51 1.16604 0.00000 0.00000 -0.00004 -0.00004 1.16600 D52 -3.01201 0.00000 0.00000 0.00001 0.00001 -3.01200 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -1.76589 0.00000 0.00000 0.00011 0.00011 -1.76578 D55 2.00979 0.00001 0.00000 -0.00003 -0.00003 2.00976 D56 1.76573 0.00000 0.00000 0.00006 0.00006 1.76578 D57 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D58 -2.50767 0.00000 0.00000 0.00002 0.00002 -2.50765 D59 -2.00975 -0.00001 0.00000 -0.00001 -0.00001 -2.00976 D60 2.50755 0.00000 0.00000 0.00010 0.00010 2.50764 D61 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D62 -1.91047 0.00000 0.00000 0.00047 0.00047 -1.91001 D63 2.69535 -0.00001 0.00000 0.00045 0.00045 2.69580 D64 0.09846 0.00000 0.00000 0.00047 0.00047 0.09893 D65 1.91048 0.00000 0.00000 -0.00047 -0.00047 1.91001 D66 -0.09852 0.00000 0.00000 -0.00040 -0.00040 -0.09893 D67 -2.69523 0.00000 0.00000 -0.00056 -0.00056 -2.69580 D68 -1.77068 0.00000 0.00000 -0.00056 -0.00056 -1.77124 D69 2.49283 0.00000 0.00000 -0.00060 -0.00060 2.49223 D70 0.42095 0.00000 0.00000 -0.00063 -0.00063 0.42032 D71 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D72 2.16005 -0.00001 0.00000 -0.00006 -0.00006 2.15999 D73 -2.08918 0.00000 0.00000 0.00000 0.00000 -2.08918 D74 -2.16019 0.00001 0.00000 0.00019 0.00019 -2.15999 D75 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D76 2.03389 0.00000 0.00000 0.00012 0.00012 2.03401 D77 2.08903 0.00000 0.00000 0.00015 0.00015 2.08918 D78 -2.03403 0.00000 0.00000 0.00002 0.00002 -2.03401 D79 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D80 -0.45500 0.00000 0.00000 0.00057 0.00057 -0.45443 D81 1.26679 0.00000 0.00000 0.00098 0.00098 1.26777 D82 1.77078 0.00000 0.00000 0.00047 0.00047 1.77124 D83 -0.42085 0.00000 0.00000 0.00053 0.00053 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Job cpu time: 0 days 0 hours 12 minutes 19.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 15:57:30 2017.