Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11016. 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 03-Mar-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 2\TS 2 pm6 exo opt freq and mo.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-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 -2.36138 -0.00064 0.35906 H -2.21875 -0.00145 1.44734 H -3.40324 -0.00061 0.01185 C -0.62831 0.70105 -0.99574 H -0.36858 1.41766 -1.7516 C -0.62829 -0.69973 -0.99692 H -0.36756 -1.41544 -1.75319 O -1.69748 1.16491 -0.19777 O -1.69699 -1.16516 -0.19946 C 2.02298 0.7041 -0.70223 C 2.02367 -0.70228 -0.70297 C 1.09505 -1.35486 0.10038 C 0.70341 -0.77141 1.43399 C 0.70297 0.76955 1.43492 C 1.09341 1.35483 0.10169 H 2.61737 1.24985 -1.42805 H 2.61854 -1.24663 -1.42949 H 0.93598 -2.42869 0.00681 H -0.288 -1.16172 1.74017 H -0.28842 1.15895 1.74229 H 0.93377 2.42875 0.00968 H 1.42182 1.14106 2.19493 H 1.42189 -1.14343 2.1941 Add virtual bond connecting atoms C12 and C6 Dist= 4.05D+00. Add virtual bond connecting atoms C15 and C4 Dist= 4.05D+00. Add virtual bond connecting atoms H19 and H2 Dist= 4.29D+00. Add virtual bond connecting atoms H20 and H2 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0976 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0982 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4524 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4524 calculate D2E/DX2 analytically ! ! R5 R(2,19) 2.2715 calculate D2E/DX2 analytically ! ! R6 R(2,20) 2.2715 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0735 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.4008 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.4125 calculate D2E/DX2 analytically ! ! R10 R(4,15) 2.1439 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0734 calculate D2E/DX2 analytically ! ! R12 R(6,9) 1.4123 calculate D2E/DX2 analytically ! ! R13 R(6,12) 2.1455 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.4064 calculate D2E/DX2 analytically ! ! R15 R(10,15) 1.3906 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.0853 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.3905 calculate D2E/DX2 analytically ! ! R18 R(11,17) 1.0854 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.5074 calculate D2E/DX2 analytically ! ! R20 R(12,18) 1.0896 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.541 calculate D2E/DX2 analytically ! ! R22 R(13,19) 1.1086 calculate D2E/DX2 analytically ! ! R23 R(13,23) 1.1101 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.5075 calculate D2E/DX2 analytically ! ! R25 R(14,20) 1.1086 calculate D2E/DX2 analytically ! ! R26 R(14,22) 1.1101 calculate D2E/DX2 analytically ! ! R27 R(15,21) 1.0896 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.8975 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 108.7438 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 108.7392 calculate D2E/DX2 analytically ! ! A4 A(3,1,8) 108.2054 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 108.2052 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 106.6736 calculate D2E/DX2 analytically ! ! A7 A(1,2,19) 103.8067 calculate D2E/DX2 analytically ! ! A8 A(1,2,20) 103.8159 calculate D2E/DX2 analytically ! ! A9 A(19,2,20) 61.4372 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 131.8342 calculate D2E/DX2 analytically ! ! A11 A(5,4,8) 111.2053 calculate D2E/DX2 analytically ! ! A12 A(5,4,15) 87.8539 calculate D2E/DX2 analytically ! ! A13 A(6,4,8) 109.2016 calculate D2E/DX2 analytically ! ! A14 A(6,4,15) 107.7809 calculate D2E/DX2 analytically ! ! A15 A(8,4,15) 102.6244 calculate D2E/DX2 analytically ! ! A16 A(4,6,7) 131.8642 calculate D2E/DX2 analytically ! ! A17 A(4,6,9) 109.2118 calculate D2E/DX2 analytically ! ! A18 A(4,6,12) 107.7541 calculate D2E/DX2 analytically ! ! A19 A(7,6,9) 111.2166 calculate D2E/DX2 analytically ! ! A20 A(7,6,12) 87.8014 calculate D2E/DX2 analytically ! ! A21 A(9,6,12) 102.6146 calculate D2E/DX2 analytically ! ! A22 A(1,8,4) 107.4012 calculate D2E/DX2 analytically ! ! A23 A(1,9,6) 107.4004 calculate D2E/DX2 analytically ! ! A24 A(11,10,15) 117.9418 calculate D2E/DX2 analytically ! ! A25 A(11,10,16) 120.1467 calculate D2E/DX2 analytically ! ! A26 A(15,10,16) 121.1572 calculate D2E/DX2 analytically ! ! A27 A(10,11,12) 117.9482 calculate D2E/DX2 analytically ! ! A28 A(10,11,17) 120.1429 calculate D2E/DX2 analytically ! ! A29 A(12,11,17) 121.1557 calculate D2E/DX2 analytically ! ! A30 A(6,12,11) 95.6028 calculate D2E/DX2 analytically ! ! A31 A(6,12,13) 97.2151 calculate D2E/DX2 analytically ! ! A32 A(6,12,18) 98.0334 calculate D2E/DX2 analytically ! ! A33 A(11,12,13) 120.1971 calculate D2E/DX2 analytically ! ! A34 A(11,12,18) 120.6908 calculate D2E/DX2 analytically ! ! A35 A(13,12,18) 114.8037 calculate D2E/DX2 analytically ! ! A36 A(12,13,14) 112.8091 calculate D2E/DX2 analytically ! ! A37 A(12,13,19) 109.9018 calculate D2E/DX2 analytically ! ! A38 A(12,13,23) 107.9323 calculate D2E/DX2 analytically ! ! A39 A(14,13,19) 110.589 calculate D2E/DX2 analytically ! ! A40 A(14,13,23) 109.5657 calculate D2E/DX2 analytically ! ! A41 A(19,13,23) 105.7656 calculate D2E/DX2 analytically ! ! A42 A(13,14,15) 112.8082 calculate D2E/DX2 analytically ! ! A43 A(13,14,20) 110.5906 calculate D2E/DX2 analytically ! ! A44 A(13,14,22) 109.5653 calculate D2E/DX2 analytically ! ! A45 A(15,14,20) 109.9047 calculate D2E/DX2 analytically ! ! A46 A(15,14,22) 107.9284 calculate D2E/DX2 analytically ! ! A47 A(20,14,22) 105.7664 calculate D2E/DX2 analytically ! ! A48 A(4,15,10) 95.6355 calculate D2E/DX2 analytically ! ! A49 A(4,15,14) 97.2572 calculate D2E/DX2 analytically ! ! A50 A(4,15,21) 98.0291 calculate D2E/DX2 analytically ! ! A51 A(10,15,14) 120.1805 calculate D2E/DX2 analytically ! ! A52 A(10,15,21) 120.6851 calculate D2E/DX2 analytically ! ! A53 A(14,15,21) 114.7969 calculate D2E/DX2 analytically ! ! A54 A(2,19,13) 123.0033 calculate D2E/DX2 analytically ! ! A55 A(2,20,14) 122.9916 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,19) 148.2588 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,20) -148.2658 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,19) -89.6339 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,20) -26.1585 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,19) 26.1555 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,20) 89.6309 calculate D2E/DX2 analytically ! ! D7 D(2,1,8,4) 113.8556 calculate D2E/DX2 analytically ! ! D8 D(3,1,8,4) -119.4797 calculate D2E/DX2 analytically ! ! D9 D(9,1,8,4) -3.2594 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,6) -113.8713 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,6) 119.4673 calculate D2E/DX2 analytically ! ! D12 D(8,1,9,6) 3.2468 calculate D2E/DX2 analytically ! ! D13 D(1,2,19,13) 69.2994 calculate D2E/DX2 analytically ! ! D14 D(20,2,19,13) -29.1077 calculate D2E/DX2 analytically ! ! D15 D(1,2,20,14) -69.2561 calculate D2E/DX2 analytically ! ! D16 D(19,2,20,14) 29.1356 calculate D2E/DX2 analytically ! ! D17 D(5,4,6,7) 0.0851 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,9) -145.6937 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,12) 103.549 calculate D2E/DX2 analytically ! ! D20 D(8,4,6,7) 145.7576 calculate D2E/DX2 analytically ! ! D21 D(8,4,6,9) -0.0212 calculate D2E/DX2 analytically ! ! D22 D(8,4,6,12) -110.7785 calculate D2E/DX2 analytically ! ! D23 D(15,4,6,7) -103.4653 calculate D2E/DX2 analytically ! ! D24 D(15,4,6,9) 110.756 calculate D2E/DX2 analytically ! ! D25 D(15,4,6,12) -0.0014 calculate D2E/DX2 analytically ! ! D26 D(5,4,8,1) 155.2857 calculate D2E/DX2 analytically ! ! D27 D(6,4,8,1) 2.0731 calculate D2E/DX2 analytically ! ! D28 D(15,4,8,1) -112.0929 calculate D2E/DX2 analytically ! ! D29 D(5,4,15,10) -75.2775 calculate D2E/DX2 analytically ! ! D30 D(5,4,15,14) 163.2686 calculate D2E/DX2 analytically ! ! D31 D(5,4,15,21) 46.8492 calculate D2E/DX2 analytically ! ! D32 D(6,4,15,10) 58.2664 calculate D2E/DX2 analytically ! ! D33 D(6,4,15,14) -63.1875 calculate D2E/DX2 analytically ! ! D34 D(6,4,15,21) -179.6069 calculate D2E/DX2 analytically ! ! D35 D(8,4,15,10) 173.4662 calculate D2E/DX2 analytically ! ! D36 D(8,4,15,14) 52.0123 calculate D2E/DX2 analytically ! ! D37 D(8,4,15,21) -64.4071 calculate D2E/DX2 analytically ! ! D38 D(4,6,9,1) -2.0394 calculate D2E/DX2 analytically ! ! D39 D(7,6,9,1) -155.3419 calculate D2E/DX2 analytically ! ! D40 D(12,6,9,1) 112.0956 calculate D2E/DX2 analytically ! ! D41 D(4,6,12,11) -58.2625 calculate D2E/DX2 analytically ! ! D42 D(4,6,12,13) 63.1935 calculate D2E/DX2 analytically ! ! D43 D(4,6,12,18) 179.6115 calculate D2E/DX2 analytically ! ! D44 D(7,6,12,11) 75.2858 calculate D2E/DX2 analytically ! ! D45 D(7,6,12,13) -163.2583 calculate D2E/DX2 analytically ! ! D46 D(7,6,12,18) -46.8402 calculate D2E/DX2 analytically ! ! D47 D(9,6,12,11) -173.4587 calculate D2E/DX2 analytically ! ! D48 D(9,6,12,13) -52.0027 calculate D2E/DX2 analytically ! ! D49 D(9,6,12,18) 64.4154 calculate D2E/DX2 analytically ! ! D50 D(15,10,11,12) -0.0139 calculate D2E/DX2 analytically ! ! D51 D(15,10,11,17) 170.1611 calculate D2E/DX2 analytically ! ! D52 D(16,10,11,12) -170.1821 calculate D2E/DX2 analytically ! ! D53 D(16,10,11,17) -0.0071 calculate D2E/DX2 analytically ! ! D54 D(11,10,15,4) -66.4796 calculate D2E/DX2 analytically ! ! D55 D(11,10,15,14) 35.3047 calculate D2E/DX2 analytically ! ! D56 D(11,10,15,21) -169.292 calculate D2E/DX2 analytically ! ! D57 D(16,10,15,4) 103.5843 calculate D2E/DX2 analytically ! ! D58 D(16,10,15,14) -154.6315 calculate D2E/DX2 analytically ! ! D59 D(16,10,15,21) 0.7718 calculate D2E/DX2 analytically ! ! D60 D(10,11,12,6) 66.4523 calculate D2E/DX2 analytically ! ! D61 D(10,11,12,13) -35.2661 calculate D2E/DX2 analytically ! ! D62 D(10,11,12,18) 169.2506 calculate D2E/DX2 analytically ! ! D63 D(17,11,12,6) -103.6182 calculate D2E/DX2 analytically ! ! D64 D(17,11,12,13) 154.6634 calculate D2E/DX2 analytically ! ! D65 D(17,11,12,18) -0.8199 calculate D2E/DX2 analytically ! ! D66 D(6,12,13,14) -67.2287 calculate D2E/DX2 analytically ! ! D67 D(6,12,13,19) 56.6873 calculate D2E/DX2 analytically ! ! D68 D(6,12,13,23) 171.577 calculate D2E/DX2 analytically ! ! D69 D(11,12,13,14) 33.5803 calculate D2E/DX2 analytically ! ! D70 D(11,12,13,19) 157.4963 calculate D2E/DX2 analytically ! ! D71 D(11,12,13,23) -87.614 calculate D2E/DX2 analytically ! ! D72 D(18,12,13,14) -169.5673 calculate D2E/DX2 analytically ! ! D73 D(18,12,13,19) -45.6512 calculate D2E/DX2 analytically ! ! D74 D(18,12,13,23) 69.2384 calculate D2E/DX2 analytically ! ! D75 D(12,13,14,15) 0.0381 calculate D2E/DX2 analytically ! ! D76 D(12,13,14,20) 123.5787 calculate D2E/DX2 analytically ! ! D77 D(12,13,14,22) -120.2176 calculate D2E/DX2 analytically ! ! D78 D(19,13,14,15) -123.4982 calculate D2E/DX2 analytically ! ! D79 D(19,13,14,20) 0.0423 calculate D2E/DX2 analytically ! ! D80 D(19,13,14,22) 116.246 calculate D2E/DX2 analytically ! ! D81 D(23,13,14,15) 120.2996 calculate D2E/DX2 analytically ! ! D82 D(23,13,14,20) -116.1598 calculate D2E/DX2 analytically ! ! D83 D(23,13,14,22) 0.0439 calculate D2E/DX2 analytically ! ! D84 D(12,13,19,2) -98.685 calculate D2E/DX2 analytically ! ! D85 D(14,13,19,2) 26.5138 calculate D2E/DX2 analytically ! ! D86 D(23,13,19,2) 145.0542 calculate D2E/DX2 analytically ! ! D87 D(13,14,15,4) 67.2236 calculate D2E/DX2 analytically ! ! D88 D(13,14,15,10) -33.6459 calculate D2E/DX2 analytically ! ! D89 D(13,14,15,21) 169.5768 calculate D2E/DX2 analytically ! ! D90 D(20,14,15,4) -56.6959 calculate D2E/DX2 analytically ! ! D91 D(20,14,15,10) -157.5654 calculate D2E/DX2 analytically ! ! D92 D(20,14,15,21) 45.6573 calculate D2E/DX2 analytically ! ! D93 D(22,14,15,4) -171.5858 calculate D2E/DX2 analytically ! ! D94 D(22,14,15,10) 87.5446 calculate D2E/DX2 analytically ! ! D95 D(22,14,15,21) -69.2327 calculate D2E/DX2 analytically ! ! D96 D(13,14,20,2) -26.5797 calculate D2E/DX2 analytically ! ! D97 D(15,14,20,2) 98.621 calculate D2E/DX2 analytically ! ! D98 D(22,14,20,2) -145.1208 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -2.361375 -0.000640 0.359058 2 1 0 -2.218750 -0.001445 1.447336 3 1 0 -3.403236 -0.000605 0.011848 4 6 0 -0.628310 0.701048 -0.995742 5 1 0 -0.368583 1.417660 -1.751603 6 6 0 -0.628292 -0.699730 -0.996919 7 1 0 -0.367563 -1.415438 -1.753193 8 8 0 -1.697482 1.164913 -0.197773 9 8 0 -1.696989 -1.165157 -0.199462 10 6 0 2.022978 0.704096 -0.702232 11 6 0 2.023666 -0.702278 -0.702974 12 6 0 1.095048 -1.354862 0.100382 13 6 0 0.703405 -0.771406 1.433992 14 6 0 0.702965 0.769547 1.434920 15 6 0 1.093405 1.354833 0.101692 16 1 0 2.617370 1.249845 -1.428054 17 1 0 2.618536 -1.246626 -1.429487 18 1 0 0.935979 -2.428691 0.006809 19 1 0 -0.287996 -1.161722 1.740167 20 1 0 -0.288416 1.158953 1.742292 21 1 0 0.933767 2.428749 0.009676 22 1 0 1.421823 1.141055 2.194925 23 1 0 1.421892 -1.143427 2.194098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097584 0.000000 3 H 1.098194 1.861084 0.000000 4 C 2.308975 2.998604 3.034431 0.000000 5 H 3.230741 3.958559 3.785545 1.073460 0.000000 6 C 2.308891 2.998590 3.034255 1.400778 2.262816 7 H 3.230874 3.958492 3.785820 2.263014 2.833099 8 O 1.452353 2.082905 2.076528 1.412464 2.060156 9 O 1.452396 2.082884 2.076563 2.293220 3.293136 10 C 4.565692 4.807358 5.518180 2.667487 2.707382 11 C 4.566048 4.807608 5.518567 3.014633 3.364018 12 C 3.721249 3.824563 4.698554 2.897968 3.641283 13 C 3.338029 3.021921 4.413743 3.137705 4.011132 14 C 3.337791 3.021755 4.413520 2.772202 3.423769 15 C 3.720087 3.823692 4.697347 2.143851 2.361368 16 H 5.435567 5.763823 6.315429 3.320017 3.008116 17 H 5.436073 5.764193 6.315992 3.810981 4.015602 18 H 4.109994 4.233079 4.972365 3.639694 4.425868 19 H 2.748540 2.271520 3.746999 3.327300 4.341908 20 H 2.748664 2.271500 3.747148 2.796790 3.504377 21 H 4.108766 4.232148 4.971052 2.536908 2.412575 22 H 4.357346 3.888183 5.417602 3.817985 4.342482 23 H 4.357344 3.887937 5.417575 4.216692 5.033242 6 7 8 9 10 6 C 0.000000 7 H 1.073391 0.000000 8 O 2.293184 3.293361 0.000000 9 O 1.412329 2.060120 2.330071 0.000000 10 C 3.014432 3.363277 3.782678 4.193452 0.000000 11 C 2.668200 2.707311 4.193873 3.782995 1.406374 12 C 2.145500 2.361915 3.773114 2.814492 2.396779 13 C 2.772703 3.423434 3.489448 2.930035 2.912358 14 C 3.137652 4.010518 2.929871 3.489135 2.512795 15 C 2.896967 3.639976 2.813325 3.771915 1.390632 16 H 3.810648 4.014882 4.487622 5.094641 1.085339 17 H 3.320859 3.008333 5.095160 4.488135 2.165388 18 H 2.538448 2.413195 4.459928 2.927727 3.390967 19 H 2.796583 3.503465 3.339984 2.397381 3.845412 20 H 3.327686 4.341908 2.397781 3.340056 3.394869 21 H 3.638769 4.424810 2.926395 4.458786 2.160468 22 H 4.216554 5.032414 3.931366 4.558365 2.990960 23 H 3.818732 4.342493 4.558506 3.931542 3.487603 11 12 13 14 15 11 C 0.000000 12 C 1.390532 0.000000 13 C 2.512865 1.507422 0.000000 14 C 2.912235 2.539259 1.540953 0.000000 15 C 2.396785 2.709696 2.539294 1.507481 0.000000 16 H 2.165412 3.382023 3.992496 3.477392 2.161854 17 H 1.085360 2.161765 3.477510 3.992392 3.382029 18 H 2.160407 1.089572 2.199440 3.510345 3.787986 19 H 3.394673 2.153836 1.108587 2.192026 3.305438 20 H 3.845677 3.305920 2.192041 1.108581 2.153919 21 H 3.391029 3.788133 3.510375 2.199441 1.089609 22 H 3.486819 3.274675 2.180057 1.110127 2.129597 23 H 2.991617 2.129596 1.110128 2.180063 3.275266 16 17 18 19 20 16 H 0.000000 17 H 2.496472 0.000000 18 H 4.291566 2.508231 0.000000 19 H 4.928938 4.301377 2.471408 0.000000 20 H 4.301505 4.929235 4.169201 2.320676 0.000000 21 H 2.508267 4.291622 4.857441 4.168787 2.471451 22 H 3.816693 4.502167 4.215090 2.903974 1.769213 23 H 4.502988 3.817457 2.583070 1.769210 2.903487 21 22 23 21 H 0.000000 22 H 2.582957 0.000000 23 H 4.215496 2.284482 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 -2.361375 -0.000640 0.359058 2 1 0 -2.218750 -0.001445 1.447336 3 1 0 -3.403236 -0.000605 0.011848 4 6 0 -0.628310 0.701048 -0.995742 5 1 0 -0.368583 1.417660 -1.751603 6 6 0 -0.628292 -0.699730 -0.996919 7 1 0 -0.367563 -1.415438 -1.753193 8 8 0 -1.697482 1.164913 -0.197773 9 8 0 -1.696989 -1.165157 -0.199462 10 6 0 2.022978 0.704096 -0.702232 11 6 0 2.023666 -0.702278 -0.702974 12 6 0 1.095048 -1.354862 0.100382 13 6 0 0.703405 -0.771406 1.433992 14 6 0 0.702965 0.769547 1.434920 15 6 0 1.093405 1.354833 0.101692 16 1 0 2.617370 1.249845 -1.428054 17 1 0 2.618536 -1.246626 -1.429487 18 1 0 0.935979 -2.428691 0.006809 19 1 0 -0.287996 -1.161722 1.740167 20 1 0 -0.288416 1.158953 1.742292 21 1 0 0.933767 2.428749 0.009676 22 1 0 1.421823 1.141055 2.194925 23 1 0 1.421892 -1.143427 2.194098 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999645 1.0978218 1.0232105 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.462351931822 -0.001209494873 0.678521378003 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -4.192829742126 -0.002730725740 2.735068754448 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -6.431183890356 -0.001143344736 0.022389567404 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -1.187333704785 1.324788639688 -1.881679586830 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -0.696520798782 2.678989060804 -3.310049871359 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 -1.187299702785 -1.322298153283 -1.883903794488 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -0.694593304562 -2.674790266831 -3.313054535910 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O8 Shell 8 SP 6 bf 17 - 20 -3.207775969406 2.201366462296 -0.373736714297 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O9 Shell 9 SP 6 bf 21 - 24 -3.206844356164 -2.201827708162 -0.376928461736 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 3.822874514650 1.330548500202 -1.327026069567 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 3.824174633106 -1.327113200215 -1.328428246357 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 33 - 36 2.069340924949 -2.560318230253 0.189694580853 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C13 Shell 13 SP 6 bf 37 - 40 1.329242918532 -1.457746176010 2.709852248931 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 41 - 44 1.328411453412 1.454232977643 2.711605914782 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C15 Shell 15 SP 6 bf 45 - 48 2.066236130197 2.560263223411 0.192170122087 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 49 - 49 4.946112615321 2.361864641952 -2.698630870790 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 50 - 50 4.948316012697 -2.355781846750 -2.701338848339 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 51 - 51 1.768744068697 -4.589560952320 0.012867237421 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 52 - 52 -0.544233462979 -2.195336512043 3.288439147667 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 53 - 53 -0.545027126301 2.190103681396 3.292454815699 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 54 - 54 1.764564039816 4.589670354625 0.018285082244 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 55 - 55 2.686856205312 2.156281347111 4.147807224406 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 2.686986575099 -2.160763988397 4.146244420894 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3647075549 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.543300822454E-02 A.U. after 18 cycles NFock= 17 Conv=0.61D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.16D-03 Max=3.59D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.87D-04 Max=8.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.84D-05 Max=5.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.98D-06 Max=8.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.58D-06 Max=1.67D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.68D-07 Max=4.39D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.00D-07 Max=1.25D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.73D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.66D-09 Max=1.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16989 -1.08389 -1.06194 -0.97186 -0.94749 Alpha occ. eigenvalues -- -0.94383 -0.87095 -0.80573 -0.78359 -0.76467 Alpha occ. eigenvalues -- -0.65774 -0.64636 -0.62453 -0.59961 -0.57202 Alpha occ. eigenvalues -- -0.57093 -0.55800 -0.52433 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49231 -0.48978 -0.47427 -0.46324 -0.43305 Alpha occ. eigenvalues -- -0.42410 -0.42274 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01161 0.01458 0.05899 0.07900 0.08624 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15900 0.16615 Alpha virt. eigenvalues -- 0.17784 0.17929 0.18452 0.18523 0.19415 Alpha virt. eigenvalues -- 0.20263 0.20760 0.20875 0.21393 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23073 0.23449 0.23712 0.23926 Alpha virt. eigenvalues -- 0.23991 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16989 -1.08389 -1.06194 -0.97186 -0.94749 1 1 C 1S 0.33186 -0.11908 0.00022 -0.34955 0.29617 2 1PX 0.15156 -0.02325 0.00000 0.02435 -0.03452 3 1PY 0.00007 0.00008 0.25061 0.00001 0.00031 4 1PZ -0.11791 0.04120 0.00013 -0.04427 0.00187 5 2 H 1S 0.10827 -0.02763 0.00007 -0.18245 0.12004 6 3 H 1S 0.10121 -0.04738 0.00008 -0.15738 0.14578 7 4 C 1S 0.29179 0.07919 0.15748 0.36406 -0.22102 8 1PX -0.13042 0.09773 -0.11561 0.00276 0.01686 9 1PY -0.07019 -0.01753 0.11092 -0.07824 0.04146 10 1PZ 0.10470 -0.00687 0.08475 -0.04920 0.00421 11 5 H 1S 0.07242 0.05052 0.06543 0.16187 -0.08376 12 6 C 1S 0.29187 0.07892 -0.15742 0.36394 -0.22024 13 1PX -0.13050 0.09779 0.11546 0.00272 0.01730 14 1PY 0.06995 0.01774 0.11117 0.07840 -0.04202 15 1PZ 0.10490 -0.00697 -0.08461 -0.04904 0.00415 16 7 H 1S 0.07242 0.05043 -0.06544 0.16175 -0.08306 17 8 O 1S 0.47115 -0.14658 0.62439 -0.04718 0.05246 18 1PX 0.05741 0.03532 0.05463 0.16516 -0.14894 19 1PY -0.21074 0.05203 -0.08865 0.04793 -0.05394 20 1PZ -0.03237 -0.00505 -0.03469 -0.15663 0.10298 21 9 O 1S 0.47145 -0.14720 -0.62410 -0.04710 0.05159 22 1PX 0.05736 0.03525 -0.05465 0.16511 -0.14843 23 1PY 0.21086 -0.05209 -0.08852 -0.04760 0.05351 24 1PZ -0.03212 -0.00507 0.03464 -0.15670 0.10285 25 10 C 1S 0.05038 0.35478 0.01483 0.14105 0.38340 26 1PX -0.02396 -0.08926 -0.00888 -0.01446 0.01216 27 1PY -0.00887 -0.06376 0.01136 -0.03181 -0.09584 28 1PZ 0.01353 0.07420 0.00398 -0.03791 -0.02341 29 11 C 1S 0.05037 0.35477 -0.01522 0.14070 0.38581 30 1PX -0.02395 -0.08929 0.00894 -0.01434 0.01128 31 1PY 0.00884 0.06361 0.01130 0.03209 0.09417 32 1PZ 0.01354 0.07427 -0.00404 -0.03797 -0.02268 33 12 C 1S 0.07564 0.34940 -0.04572 -0.01455 0.04604 34 1PX -0.01824 0.03881 0.01511 0.02028 0.12754 35 1PY 0.02591 0.10885 0.00243 -0.00158 0.03219 36 1PZ 0.00112 0.00653 0.00276 -0.13295 -0.13717 37 13 C 1S 0.08107 0.32365 -0.02516 -0.30808 -0.28259 38 1PX -0.01142 0.03522 0.00478 0.00651 0.03108 39 1PY 0.01310 0.05005 0.01499 -0.05612 -0.05076 40 1PZ -0.02364 -0.07927 0.01051 -0.03808 -0.04107 41 14 C 1S 0.08109 0.32370 0.02486 -0.30772 -0.28483 42 1PX -0.01142 0.03523 -0.00485 0.00651 0.03078 43 1PY -0.01306 -0.04990 0.01505 0.05638 0.04950 44 1PZ -0.02367 -0.07937 -0.01043 -0.03815 -0.04023 45 15 C 1S 0.07572 0.34951 0.04543 -0.01377 0.04151 46 1PX -0.01826 0.03893 -0.01521 0.02021 0.12724 47 1PY -0.02594 -0.10880 0.00255 0.00177 -0.03208 48 1PZ 0.00109 0.00642 -0.00276 -0.13300 -0.13713 49 16 H 1S 0.01265 0.10627 0.00627 0.06581 0.16396 50 17 H 1S 0.01265 0.10627 -0.00639 0.06566 0.16507 51 18 H 1S 0.02717 0.11184 -0.02574 -0.00010 0.00053 52 19 H 1S 0.04719 0.11255 -0.02056 -0.14384 -0.13379 53 20 H 1S 0.04718 0.11257 0.02046 -0.14369 -0.13481 54 21 H 1S 0.02720 0.11190 0.02567 0.00027 -0.00164 55 22 H 1S 0.02515 0.12583 0.00891 -0.14061 -0.12465 56 23 H 1S 0.02515 0.12579 -0.00904 -0.14077 -0.12362 6 7 8 9 10 O O O O O Eigenvalues -- -0.94383 -0.87095 -0.80573 -0.78359 -0.76467 1 1 C 1S 0.00183 0.43121 0.00008 -0.00002 0.04225 2 1PX -0.00021 -0.09800 -0.00009 -0.00003 -0.02503 3 1PY -0.06682 -0.00017 0.27614 0.10152 0.00027 4 1PZ 0.00004 0.08082 0.00022 0.00006 0.01773 5 2 H 1S 0.00080 0.23111 0.00004 -0.00002 0.02120 6 3 H 1S 0.00090 0.23015 0.00005 0.00000 0.03096 7 4 C 1S 0.08115 0.26140 -0.33686 -0.09363 -0.04217 8 1PX 0.05073 0.11496 0.02726 0.02453 0.06290 9 1PY 0.05926 -0.21526 -0.22910 -0.06339 0.08119 10 1PZ 0.00130 -0.11246 0.03596 -0.00903 0.03030 11 5 H 1S 0.07129 0.10568 -0.25176 -0.05406 0.01531 12 6 C 1S -0.08379 0.26136 0.33706 0.09359 -0.04164 13 1PX -0.05039 0.11495 -0.02714 -0.02447 0.06272 14 1PY 0.05872 0.21550 -0.22894 -0.06347 -0.08160 15 1PZ -0.00107 -0.11210 -0.03635 0.00888 0.03009 16 7 H 1S -0.07235 0.10564 0.25185 0.05409 0.01576 17 8 O 1S -0.09073 -0.37421 0.10964 0.04687 0.03744 18 1PX 0.05421 -0.09075 -0.28282 -0.11645 -0.01547 19 1PY 0.02197 -0.16770 -0.06280 -0.02365 0.03592 20 1PZ -0.02327 0.06993 0.24502 0.06975 0.03461 21 9 O 1S 0.09112 -0.37404 -0.10990 -0.04677 0.03729 22 1PX -0.05599 -0.09086 0.28285 0.11641 -0.01488 23 1PY 0.02254 0.16761 -0.06224 -0.02356 -0.03611 24 1PZ 0.02466 0.07026 -0.24520 -0.06980 0.03402 25 10 C 1S 0.23947 -0.07765 -0.00966 0.29754 -0.19327 26 1PX -0.07877 -0.02541 0.00883 -0.01661 -0.17520 27 1PY 0.16895 0.01733 -0.00584 0.19904 0.22343 28 1PZ 0.06392 -0.01099 0.02731 -0.01125 0.15056 29 11 C 1S -0.23603 -0.07758 0.00996 -0.29723 -0.19348 30 1PX 0.07873 -0.02539 -0.00861 0.01656 -0.17498 31 1PY 0.16997 -0.01740 -0.00548 0.19934 -0.22363 32 1PZ -0.06394 -0.01097 -0.02746 0.01129 0.15032 33 12 C 1S -0.45375 -0.02348 -0.05783 -0.06526 0.36555 34 1PX -0.03322 -0.04068 -0.02473 -0.17614 -0.02628 35 1PY 0.01893 0.00077 -0.00302 -0.00880 -0.13717 36 1PZ -0.00258 -0.01760 -0.11099 0.23804 -0.01596 37 13 C 1S -0.23569 -0.02618 -0.17085 0.31608 -0.15471 38 1PX -0.02795 -0.02639 -0.01194 -0.02749 0.03894 39 1PY 0.13906 -0.00038 0.09410 -0.17130 -0.15142 40 1PZ 0.07880 -0.00223 -0.00707 0.03222 -0.19142 41 14 C 1S 0.23328 -0.02643 0.17112 -0.31597 -0.15480 42 1PX 0.02809 -0.02641 0.01186 0.02757 0.03882 43 1PY 0.13961 0.00022 0.09386 -0.17136 0.15163 44 1PZ -0.07899 -0.00220 0.00742 -0.03230 -0.19126 45 15 C 1S 0.45416 -0.02368 0.05724 0.06493 0.36565 46 1PX 0.03444 -0.04073 0.02493 0.17617 -0.02618 47 1PY 0.01871 -0.00085 -0.00340 -0.00852 0.13715 48 1PZ 0.00147 -0.01775 0.11109 -0.23801 -0.01583 49 16 H 1S 0.10982 -0.03511 -0.01375 0.19250 -0.13851 50 17 H 1S -0.10834 -0.03509 0.01391 -0.19231 -0.13864 51 18 H 1S -0.21777 -0.00839 -0.01302 -0.01925 0.25248 52 19 H 1S -0.10653 0.00708 -0.09152 0.19325 -0.08792 53 20 H 1S 0.10541 0.00695 0.09165 -0.19321 -0.08802 54 21 H 1S 0.21777 -0.00852 0.01258 0.01900 0.25249 55 22 H 1S 0.11046 -0.02199 0.10092 -0.17606 -0.10277 56 23 H 1S -0.11151 -0.02185 -0.10075 0.17615 -0.10276 11 12 13 14 15 O O O O O Eigenvalues -- -0.65774 -0.64636 -0.62453 -0.59961 -0.57202 1 1 C 1S -0.09885 0.01920 0.03060 0.00002 0.14282 2 1PX 0.32121 0.22117 -0.05170 -0.00025 -0.31605 3 1PY 0.00012 -0.00020 -0.00023 0.15648 -0.00019 4 1PZ -0.05326 0.41437 0.23572 -0.00031 0.15162 5 2 H 1S -0.07027 0.30827 0.16743 -0.00030 0.15704 6 3 H 1S -0.23984 -0.20495 0.00451 0.00024 0.25927 7 4 C 1S -0.07136 0.01615 0.04092 0.03956 -0.02162 8 1PX -0.05307 0.09278 0.14224 0.10788 -0.25449 9 1PY -0.25495 0.06619 0.09473 0.02874 0.18037 10 1PZ 0.25122 0.13367 -0.03149 -0.05773 0.20322 11 5 H 1S -0.26674 0.00216 0.09413 0.08618 -0.07212 12 6 C 1S -0.07135 0.01616 0.04088 -0.03969 -0.02171 13 1PX -0.05321 0.09277 0.14237 -0.10807 -0.25451 14 1PY 0.25456 -0.06641 -0.09470 0.02856 -0.18065 15 1PZ 0.25157 0.13349 -0.03175 0.05806 0.20303 16 7 H 1S -0.26671 0.00232 0.09428 -0.08643 -0.07229 17 8 O 1S -0.14365 -0.00051 0.12566 -0.02649 -0.15316 18 1PX 0.11171 0.23583 0.02281 -0.12728 0.31774 19 1PY -0.27364 0.06608 0.21333 -0.04291 -0.00371 20 1PZ 0.09800 0.21849 0.10837 0.11757 -0.29408 21 9 O 1S -0.14366 -0.00049 0.12566 0.02620 -0.15324 22 1PX 0.11166 0.23596 0.02279 0.12718 0.31767 23 1PY 0.27360 -0.06636 -0.21354 -0.04234 0.00436 24 1PZ 0.09837 0.21830 0.10820 -0.11810 -0.29423 25 10 C 1S -0.01419 0.02922 -0.03604 -0.23071 0.01939 26 1PX -0.06878 0.07025 -0.19174 -0.12880 0.05221 27 1PY -0.06263 0.03268 -0.19595 -0.13125 -0.06945 28 1PZ 0.11709 -0.16552 0.15869 0.10405 0.04269 29 11 C 1S -0.01431 0.02947 -0.03572 0.23071 0.01920 30 1PX -0.06885 0.07037 -0.19179 0.12902 0.05194 31 1PY 0.06250 -0.03259 0.19541 -0.13108 0.06959 32 1PZ 0.11717 -0.16565 0.15883 -0.10424 0.04295 33 12 C 1S 0.02667 -0.01478 -0.05596 -0.22117 0.00945 34 1PX 0.01828 -0.11299 -0.03105 0.13846 -0.00561 35 1PY 0.12919 -0.12150 0.29068 0.17472 0.02456 36 1PZ 0.03996 -0.06286 -0.01488 0.00385 0.08077 37 13 C 1S -0.03705 -0.02623 -0.01664 0.16842 -0.00857 38 1PX 0.01442 -0.23284 -0.02053 -0.00307 0.01520 39 1PY 0.03140 -0.06332 0.14515 -0.06484 -0.02041 40 1PZ -0.12954 0.02852 -0.14792 0.17463 -0.08635 41 14 C 1S -0.03706 -0.02643 -0.01685 -0.16835 -0.00849 42 1PX 0.01444 -0.23289 -0.02044 0.00302 0.01510 43 1PY -0.03125 0.06306 -0.14506 -0.06469 0.02055 44 1PZ -0.12962 0.02846 -0.14826 -0.17463 -0.08616 45 15 C 1S 0.02667 -0.01453 -0.05569 0.22122 0.00922 46 1PX 0.01847 -0.11334 -0.03103 -0.13858 -0.00556 47 1PY -0.12934 0.12156 -0.29047 0.17467 -0.02462 48 1PZ 0.03983 -0.06267 -0.01525 -0.00363 0.08073 49 16 H 1S -0.10084 0.11970 -0.21959 -0.25445 -0.01364 50 17 H 1S -0.10092 0.11996 -0.21929 0.25453 -0.01395 51 18 H 1S -0.07855 0.08642 -0.20901 -0.24497 -0.01430 52 19 H 1S -0.05284 0.16729 -0.04674 0.12668 -0.02192 53 20 H 1S -0.05291 0.16713 -0.04695 -0.12673 -0.02182 54 21 H 1S -0.07864 0.08659 -0.20873 0.24501 -0.01437 55 22 H 1S -0.07536 -0.08138 -0.11868 -0.17284 -0.03376 56 23 H 1S -0.07538 -0.08111 -0.11854 0.17292 -0.03387 16 17 18 19 20 O O O O O Eigenvalues -- -0.57093 -0.55800 -0.52433 -0.50339 -0.50086 1 1 C 1S -0.00002 0.04251 -0.00936 0.00033 0.06160 2 1PX 0.00004 0.16909 0.03554 0.00212 0.35334 3 1PY 0.33316 -0.00032 0.00012 -0.03273 0.00033 4 1PZ 0.00052 0.31631 0.06646 -0.00070 -0.10009 5 2 H 1S 0.00019 0.24270 0.03330 -0.00009 0.00031 6 3 H 1S -0.00015 -0.16504 -0.04642 -0.00124 -0.20871 7 4 C 1S 0.19178 0.03196 0.03623 -0.03556 -0.06843 8 1PX 0.17344 -0.05655 0.03746 0.02177 -0.08332 9 1PY 0.11863 0.02012 -0.06584 -0.00129 0.37859 10 1PZ -0.25301 -0.04565 -0.06045 0.03161 -0.18574 11 5 H 1S 0.31462 0.03717 0.01940 -0.02024 0.23036 12 6 C 1S -0.19174 0.03215 0.03609 0.03482 -0.06883 13 1PX -0.17343 -0.05637 0.03743 -0.02252 -0.08289 14 1PY 0.11831 -0.02014 0.06601 -0.00554 -0.37826 15 1PZ 0.25301 -0.04573 -0.06023 -0.03377 -0.18574 16 7 H 1S -0.31457 0.03729 0.01920 0.02290 0.22996 17 8 O 1S -0.08265 -0.00329 0.04423 0.01711 -0.12853 18 1PX -0.27876 0.12127 -0.04551 0.06747 -0.01456 19 1PY -0.12357 0.01072 0.06024 0.07454 -0.29064 20 1PZ 0.16018 0.06680 0.07993 0.10080 -0.06391 21 9 O 1S 0.08278 -0.00338 0.04439 -0.01856 -0.12832 22 1PX 0.27882 0.12115 -0.04534 -0.06786 -0.01380 23 1PY -0.12347 -0.01061 -0.06066 0.07804 0.28984 24 1PZ -0.16011 0.06690 0.07974 -0.10118 -0.06224 25 10 C 1S 0.05164 -0.00186 -0.00950 -0.01723 0.01889 26 1PX 0.03349 0.00223 0.24126 0.18610 -0.03869 27 1PY 0.02476 0.11393 -0.27983 0.02339 -0.16953 28 1PZ -0.07515 0.12501 -0.07055 -0.24674 0.07231 29 11 C 1S -0.05166 -0.00169 -0.00939 0.01739 0.01873 30 1PX -0.03376 0.00243 0.24108 -0.18618 -0.03681 31 1PY 0.02455 -0.11413 0.28007 0.02456 0.16915 32 1PZ 0.07530 0.12486 -0.07039 0.24744 0.06966 33 12 C 1S 0.11584 -0.02147 0.01449 0.08574 -0.00426 34 1PX 0.01816 0.20347 -0.15325 0.15768 -0.00715 35 1PY -0.06121 -0.01589 -0.04555 0.38790 -0.01356 36 1PZ 0.04878 -0.02929 0.35752 0.06342 0.01651 37 13 C 1S -0.07155 -0.02969 -0.00611 0.03421 -0.00936 38 1PX 0.03926 0.37892 0.19596 0.19673 -0.07228 39 1PY 0.02633 -0.00871 -0.26758 0.01268 -0.07321 40 1PZ -0.10026 0.20938 -0.22539 -0.13333 0.00921 41 14 C 1S 0.07155 -0.02989 -0.00609 -0.03423 -0.00897 42 1PX -0.03915 0.37895 0.19572 -0.19756 -0.06991 43 1PY 0.02593 0.00862 0.26796 0.01283 0.07303 44 1PZ 0.10059 0.20917 -0.22507 0.13308 0.00800 45 15 C 1S -0.11592 -0.02134 0.01448 -0.08572 -0.00335 46 1PX -0.01801 0.20335 -0.15324 -0.15823 -0.00516 47 1PY -0.06132 0.01654 0.04500 0.38785 0.00940 48 1PZ -0.04921 -0.02942 0.35748 -0.06253 0.01729 49 16 H 1S 0.08425 -0.01883 0.02532 0.19904 -0.10494 50 17 H 1S -0.08438 -0.01868 0.02552 -0.19992 -0.10266 51 18 H 1S 0.09260 -0.02033 0.03741 -0.26620 0.01422 52 19 H 1S -0.08445 -0.18900 -0.10307 -0.14709 0.06305 53 20 H 1S 0.08444 -0.18903 -0.10307 0.14770 0.06130 54 21 H 1S -0.09275 -0.01990 0.03743 0.26628 0.01134 55 22 H 1S 0.07032 0.26053 0.04168 -0.04052 -0.01825 56 23 H 1S -0.07023 0.26066 0.04157 0.03994 -0.01887 21 22 23 24 25 O O O O O Eigenvalues -- -0.49231 -0.48978 -0.47427 -0.46324 -0.43305 1 1 C 1S 0.03242 -0.00005 0.00007 -0.04676 0.00003 2 1PX 0.11566 0.00007 0.00013 0.07388 -0.00004 3 1PY 0.00016 -0.21962 -0.07713 -0.00013 -0.00726 4 1PZ 0.00509 0.00003 -0.00025 0.24120 -0.00024 5 2 H 1S 0.01920 0.00014 -0.00015 0.20765 -0.00019 6 3 H 1S -0.07114 -0.00009 0.00001 -0.15808 0.00013 7 4 C 1S -0.01073 -0.07849 -0.00356 -0.01111 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0.18358 0.31289 -0.03624 -0.03986 16 7 H 1S -0.05906 0.49725 0.49645 -0.08495 -0.10775 17 8 O 1S 0.00321 -0.00231 0.02445 -0.00470 0.00109 18 1PX -0.01072 0.05541 0.00776 0.00394 -0.01491 19 1PY -0.01182 0.04735 -0.05337 0.01100 -0.01363 20 1PZ -0.01086 -0.06314 0.02632 -0.00331 0.00598 21 9 O 1S 0.00319 -0.00194 -0.02451 0.00470 0.00109 22 1PX -0.01073 0.05556 -0.00687 -0.00393 -0.01490 23 1PY 0.01179 -0.04646 -0.05411 0.01097 0.01361 24 1PZ -0.01088 -0.06276 -0.02732 0.00336 0.00599 25 10 C 1S 0.04265 -0.04716 -0.05186 -0.41107 -0.17425 26 1PX -0.12545 0.01520 0.02702 0.12971 -0.04876 27 1PY 0.03188 -0.02163 -0.00587 0.04701 -0.09424 28 1PZ 0.14417 0.00556 -0.02683 -0.08495 0.05037 29 11 C 1S 0.04264 -0.04772 0.05119 0.41159 -0.17343 30 1PX -0.12547 0.01546 -0.02679 -0.12994 -0.04924 31 1PY -0.03230 0.02188 -0.00562 0.04648 0.09461 32 1PZ 0.14427 0.00524 0.02691 0.08518 0.05072 33 12 C 1S -0.17528 -0.02249 -0.06698 -0.33516 -0.16777 34 1PX -0.11667 0.00428 -0.02384 -0.12723 0.11186 35 1PY -0.05926 0.10391 0.02251 0.00494 0.31629 36 1PZ 0.00189 -0.01727 0.02736 0.12899 -0.00080 37 13 C 1S 0.06153 -0.02222 0.00170 0.08820 -0.12980 38 1PX 0.38341 0.04440 -0.01762 -0.08855 -0.04538 39 1PY -0.03414 0.00052 -0.01897 -0.01889 0.04130 40 1PZ 0.05113 0.01773 -0.00377 -0.06442 -0.09327 41 14 C 1S 0.06161 -0.02223 -0.00201 -0.08785 -0.12995 42 1PX 0.38348 0.04412 0.01793 0.08855 -0.04450 43 1PY 0.03427 -0.00020 -0.01897 -0.01881 -0.04119 44 1PZ 0.05072 0.01760 0.00397 0.06441 -0.09282 45 15 C 1S -0.17526 -0.02338 0.06672 0.33517 -0.16726 46 1PX -0.11669 0.00402 0.02391 0.12697 0.11221 47 1PY 0.05915 -0.10425 0.02113 0.00612 -0.31649 48 1PZ 0.00180 -0.01713 -0.02748 -0.12875 -0.00142 49 16 H 1S 0.11828 0.03704 0.01913 0.18663 0.22839 50 17 H 1S 0.11833 0.03733 -0.01860 -0.18691 0.22829 51 18 H 1S 0.06442 0.10188 0.06018 0.25909 0.41782 52 19 H 1S 0.30636 0.05280 -0.02874 -0.14707 0.08147 53 20 H 1S 0.30639 0.05238 0.02916 0.14672 0.08230 54 21 H 1S 0.06443 0.10269 -0.05884 -0.25992 0.41763 55 22 H 1S -0.35501 -0.02556 -0.00719 -0.03109 0.17528 56 23 H 1S -0.35501 -0.02573 0.00705 0.03082 0.17606 51 52 53 54 55 V V V V V Eigenvalues -- 0.22341 0.23073 0.23449 0.23712 0.23926 1 1 C 1S 0.00001 0.02495 0.00006 0.00005 0.00010 2 1PX 0.00002 -0.00727 -0.00003 -0.00002 -0.00005 3 1PY -0.00716 0.00000 -0.00113 -0.01217 0.00393 4 1PZ -0.00002 0.02459 0.00007 0.00006 0.00014 5 2 H 1S 0.00000 -0.05199 -0.00015 -0.00013 -0.00027 6 3 H 1S 0.00000 -0.01282 -0.00003 -0.00002 -0.00005 7 4 C 1S -0.00300 -0.01427 0.00686 -0.00476 0.00403 8 1PX -0.00103 -0.00290 0.01417 0.01214 -0.00093 9 1PY -0.00085 -0.01277 0.02184 0.00370 -0.01159 10 1PZ -0.00151 0.00164 -0.00438 -0.00307 0.00900 11 5 H 1S -0.00164 0.01990 -0.02891 -0.00347 0.00983 12 6 C 1S 0.00284 -0.01426 -0.00692 0.00474 -0.00410 13 1PX 0.00098 -0.00283 -0.01419 -0.01210 0.00101 14 1PY -0.00070 0.01264 0.02187 0.00371 -0.01152 15 1PZ 0.00160 0.00161 0.00440 0.00306 -0.00905 16 7 H 1S 0.00190 0.01975 0.02898 0.00350 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56 23 H 1S 0.40618 0.17552 0.04296 -0.27818 0.13937 56 V Eigenvalues -- 0.23991 1 1 C 1S -0.02693 2 1PX 0.01302 3 1PY 0.00003 4 1PZ -0.03737 5 2 H 1S 0.07138 6 3 H 1S 0.01444 7 4 C 1S 0.00727 8 1PX -0.00837 9 1PY 0.00426 10 1PZ 0.00746 11 5 H 1S -0.00399 12 6 C 1S 0.00726 13 1PX -0.00838 14 1PY -0.00435 15 1PZ 0.00736 16 7 H 1S -0.00406 17 8 O 1S -0.00268 18 1PX 0.00288 19 1PY 0.00666 20 1PZ 0.01517 21 9 O 1S -0.00268 22 1PX 0.00290 23 1PY -0.00667 24 1PZ 0.01518 25 10 C 1S -0.21729 26 1PX -0.03013 27 1PY -0.17237 28 1PZ 0.07103 29 11 C 1S -0.21763 30 1PX -0.02823 31 1PY 0.17060 32 1PZ 0.06878 33 12 C 1S 0.02741 34 1PX 0.12098 35 1PY -0.00131 36 1PZ -0.17851 37 13 C 1S 0.31588 38 1PX -0.06503 39 1PY -0.18829 40 1PZ 0.08952 41 14 C 1S 0.31653 42 1PX -0.06447 43 1PY 0.18769 44 1PZ 0.08938 45 15 C 1S 0.02686 46 1PX 0.12016 47 1PY 0.00382 48 1PZ -0.17847 49 16 H 1S 0.26643 50 17 H 1S 0.26363 51 18 H 1S -0.01401 52 19 H 1S -0.30369 53 20 H 1S -0.30345 54 21 H 1S -0.01546 55 22 H 1S -0.23681 56 23 H 1S -0.23642 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12623 2 1PX -0.10619 0.96794 3 1PY -0.00009 -0.00001 0.68994 4 1PZ 0.08692 0.10467 -0.00023 1.00721 5 2 H 1S 0.56165 0.13662 -0.00057 0.78864 0.87620 6 3 H 1S 0.55887 -0.75233 0.00005 -0.28061 -0.05663 7 4 C 1S 0.02067 0.00151 0.04164 -0.00453 0.02511 8 1PX -0.02161 0.01413 0.04742 -0.01907 -0.03182 9 1PY 0.05148 0.02560 -0.01968 -0.02517 0.00861 10 1PZ 0.03391 -0.00019 -0.05644 -0.01096 0.02732 11 5 H 1S 0.04572 0.04740 0.07369 -0.03643 -0.00599 12 6 C 1S 0.02065 0.00152 -0.04164 -0.00458 0.02510 13 1PX -0.02159 0.01415 -0.04738 -0.01917 -0.03185 14 1PY -0.05153 -0.02559 -0.01981 0.02514 -0.00868 15 1PZ 0.03384 -0.00026 0.05642 -0.01085 0.02729 16 7 H 1S 0.04574 0.04746 -0.07364 -0.03656 -0.00597 17 8 O 1S 0.06170 0.11829 0.24046 -0.09795 0.00237 18 1PX -0.15779 -0.05795 -0.30156 0.13762 -0.05190 19 1PY -0.34095 -0.39649 -0.46036 0.32855 0.04116 20 1PZ 0.12836 0.13372 0.27978 -0.00432 -0.06855 21 9 O 1S 0.06169 0.11838 -0.24025 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0.19793 0.50346 -0.51540 12 6 C 1S 0.02859 0.32753 0.07610 -0.48913 0.05345 13 1PX -0.04284 0.07632 0.43243 0.03155 0.26118 14 1PY -0.00943 0.48893 -0.03178 -0.61491 -0.08312 15 1PZ 0.02794 0.05449 0.26120 0.08166 0.38916 16 7 H 1S 0.00121 -0.04415 -0.00486 0.02915 -0.03917 17 8 O 1S -0.00020 0.08768 -0.22705 0.09760 0.17657 18 1PX 0.04513 0.32829 -0.32215 0.23299 0.45416 19 1PY 0.04351 -0.16207 0.27036 0.02763 -0.20077 20 1PZ 0.06230 -0.20601 0.43395 -0.14016 -0.10557 21 9 O 1S -0.00020 0.01730 0.02825 -0.03358 -0.02523 22 1PX 0.04514 -0.01371 -0.11785 0.02167 -0.06201 23 1PY -0.04358 -0.06930 0.01213 0.03920 -0.02151 24 1PZ 0.06222 -0.02922 -0.06683 -0.05421 -0.11463 25 10 C 1S 0.00226 -0.00879 0.00210 -0.00666 -0.00465 26 1PX -0.00787 0.01222 -0.01332 0.02098 -0.00547 27 1PY 0.00005 -0.00134 0.00048 0.00158 0.00054 28 1PZ -0.00399 0.00843 -0.01357 0.01292 -0.02053 29 11 C 1S 0.00225 -0.00698 -0.01119 -0.00156 -0.01046 30 1PX -0.00784 0.05389 0.15551 0.03146 0.14862 31 1PY -0.00005 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O -0.425752 10 C -0.201569 11 C -0.201225 12 C -0.080932 13 C -0.258223 14 C -0.258287 15 C -0.080593 16 H 0.142146 17 H 0.142122 18 H 0.129829 19 H 0.142556 20 H 0.142548 21 H 0.129816 22 H 0.137800 23 H 0.137794 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.460609 4 C 0.183661 6 C 0.183609 8 O -0.425912 9 O -0.425752 10 C -0.059423 11 C -0.059103 12 C 0.048897 13 C 0.022128 14 C 0.022061 15 C 0.049223 APT charges: 1 1 C 0.208681 2 H 0.123795 3 H 0.128133 4 C 0.006923 5 H 0.176738 6 C 0.006824 7 H 0.176785 8 O -0.425912 9 O -0.425752 10 C -0.201569 11 C -0.201225 12 C -0.080932 13 C -0.258223 14 C -0.258287 15 C -0.080593 16 H 0.142146 17 H 0.142122 18 H 0.129829 19 H 0.142556 20 H 0.142548 21 H 0.129816 22 H 0.137800 23 H 0.137794 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.460609 4 C 0.183661 6 C 0.183609 8 O -0.425912 9 O -0.425752 10 C -0.059423 11 C -0.059103 12 C 0.048897 13 C 0.022128 14 C 0.022061 15 C 0.049223 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0683 Y= -0.0008 Z= 0.2344 Tot= 0.2441 N-N= 3.833647075549D+02 E-N=-6.904633412494D+02 KE=-3.754908163326D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169893 -1.024694 2 O -1.083891 -1.115497 3 O -1.061944 -0.869008 4 O -0.971863 -0.974438 5 O -0.947494 -0.964115 6 O -0.943826 -0.982718 7 O -0.870951 -0.804198 8 O -0.805734 -0.745591 9 O -0.783591 -0.807154 10 O -0.764675 -0.793702 11 O -0.657738 -0.622417 12 O -0.646356 -0.619379 13 O -0.624527 -0.617296 14 O -0.599607 -0.643710 15 O -0.572016 -0.472083 16 O -0.570929 -0.540362 17 O -0.557998 -0.580327 18 O -0.524331 -0.499597 19 O -0.503393 -0.527381 20 O -0.500865 -0.465128 21 O -0.492306 -0.516496 22 O -0.489784 -0.350400 23 O -0.474269 -0.404886 24 O -0.463241 -0.468016 25 O -0.433048 -0.424576 26 O -0.424101 -0.433285 27 O -0.422740 -0.444426 28 O -0.392719 -0.386270 29 O -0.308203 -0.376309 30 O -0.301896 -0.301082 31 V 0.011611 -0.282780 32 V 0.014581 -0.299753 33 V 0.058987 -0.187661 34 V 0.079003 -0.152305 35 V 0.086244 -0.259066 36 V 0.109591 -0.133744 37 V 0.150533 -0.219133 38 V 0.153199 -0.229139 39 V 0.159001 -0.146281 40 V 0.166147 -0.167135 41 V 0.177835 -0.273427 42 V 0.179292 -0.222158 43 V 0.184522 -0.186232 44 V 0.185228 -0.246043 45 V 0.194154 -0.229577 46 V 0.202631 -0.265641 47 V 0.207603 -0.260449 48 V 0.208746 -0.242819 49 V 0.213935 -0.269466 50 V 0.217959 -0.266524 51 V 0.223411 -0.252213 52 V 0.230726 -0.264179 53 V 0.234487 -0.249908 54 V 0.237116 -0.260427 55 V 0.239255 -0.215165 56 V 0.239909 -0.249468 Total kinetic energy from orbitals=-3.754908163326D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.477 0.024 83.843 -10.188 0.012 46.271 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 -0.000002476 0.000001866 0.000008215 2 1 0.000004130 0.000001071 -0.000012341 3 1 -0.000001528 -0.000000549 0.000001280 4 6 -0.000072860 -0.000013723 -0.000034847 5 1 0.000005487 0.000004754 0.000014943 6 6 -0.000058141 0.000011139 -0.000015110 7 1 0.000013412 -0.000004610 0.000010916 8 8 0.000008993 -0.000004452 -0.000004798 9 8 -0.000000106 0.000003587 -0.000007108 10 6 0.000010305 0.000028132 0.000003032 11 6 0.000020136 -0.000021833 -0.000006076 12 6 0.000040861 -0.000024425 0.000043707 13 6 -0.000002415 -0.000004235 -0.000017176 14 6 -0.000004129 0.000004984 -0.000018087 15 6 0.000065619 0.000024107 0.000047942 16 1 -0.000004042 0.000000559 -0.000005082 17 1 -0.000003798 0.000000108 -0.000004715 18 1 -0.000004138 0.000004775 -0.000002006 19 1 -0.000005844 -0.000003011 0.000004186 20 1 -0.000003302 -0.000000183 0.000001292 21 1 -0.000006615 -0.000008286 -0.000005232 22 1 0.000000112 0.000001947 -0.000001060 23 1 0.000000336 -0.000001720 -0.000001874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072860 RMS 0.000019300 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000058018 RMS 0.000007295 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 --- -0.09965 0.00096 0.00137 0.00156 0.00276 Eigenvalues --- 0.00642 0.01074 0.01211 0.01237 0.01543 Eigenvalues --- 0.01722 0.01739 0.01783 0.02235 0.02242 Eigenvalues --- 0.02449 0.02454 0.02702 0.02982 0.03118 Eigenvalues --- 0.03182 0.03705 0.03859 0.03949 0.04550 Eigenvalues --- 0.04591 0.04626 0.04840 0.05331 0.05375 Eigenvalues --- 0.06061 0.06231 0.06422 0.07569 0.09321 Eigenvalues --- 0.10198 0.10241 0.10605 0.12984 0.15258 Eigenvalues --- 0.18456 0.20155 0.22597 0.22809 0.23487 Eigenvalues --- 0.24133 0.24921 0.26028 0.26082 0.26378 Eigenvalues --- 0.26565 0.26634 0.27614 0.28283 0.29316 Eigenvalues --- 0.30180 0.32430 0.32621 0.34107 0.40546 Eigenvalues --- 0.48203 0.48703 0.58010 Eigenvectors required to have negative eigenvalues: R10 R13 R8 R14 R15 1 -0.57783 -0.57713 0.16451 -0.16163 0.14550 R17 D18 D20 D26 D39 1 0.14531 0.14396 -0.14390 -0.11845 0.11827 RFO step: Lambda0=5.663498241D-08 Lambda=-5.55499974D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024674 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07413 -0.00001 0.00000 -0.00003 -0.00003 2.07410 R2 2.07529 0.00000 0.00000 -0.00001 -0.00001 2.07528 R3 2.74455 0.00000 0.00000 0.00003 0.00003 2.74458 R4 2.74463 0.00000 0.00000 -0.00005 -0.00005 2.74458 R5 4.29255 0.00000 0.00000 -0.00062 -0.00062 4.29193 R6 4.29251 0.00000 0.00000 -0.00058 -0.00058 4.29193 R7 2.02855 -0.00001 0.00000 -0.00006 -0.00006 2.02848 R8 2.64709 0.00000 0.00000 0.00015 0.00015 2.64724 R9 2.66917 -0.00001 0.00000 -0.00016 -0.00016 2.66901 R10 4.05129 0.00006 0.00000 0.00118 0.00118 4.05248 R11 2.02841 0.00000 0.00000 0.00007 0.00007 2.02848 R12 2.66892 -0.00001 0.00000 0.00010 0.00010 2.66901 R13 4.05441 0.00005 0.00000 -0.00190 -0.00190 4.05250 R14 2.65766 0.00003 0.00000 -0.00009 -0.00009 2.65757 R15 2.62791 0.00001 0.00000 0.00006 0.00006 2.62797 R16 2.05099 0.00000 0.00000 0.00002 0.00002 2.05101 R17 2.62772 0.00002 0.00000 0.00025 0.00025 2.62797 R18 2.05103 0.00000 0.00000 -0.00002 -0.00002 2.05101 R19 2.84861 -0.00001 0.00000 0.00002 0.00002 2.84863 R20 2.05899 0.00000 0.00000 0.00001 0.00001 2.05901 R21 2.91198 0.00001 0.00000 0.00002 0.00002 2.91200 R22 2.09493 0.00001 0.00000 0.00001 0.00001 2.09494 R23 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R24 2.84873 -0.00001 0.00000 -0.00009 -0.00009 2.84864 R25 2.09491 0.00001 0.00000 0.00002 0.00002 2.09494 R26 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R27 2.05906 -0.00001 0.00000 -0.00006 -0.00006 2.05901 A1 2.02279 0.00000 0.00000 0.00004 0.00004 2.02283 A2 1.89794 0.00000 0.00000 -0.00006 -0.00006 1.89787 A3 1.89786 0.00000 0.00000 0.00002 0.00002 1.89787 A4 1.88854 0.00000 0.00000 0.00001 0.00001 1.88855 A5 1.88854 0.00000 0.00000 0.00001 0.00001 1.88855 A6 1.86181 0.00000 0.00000 -0.00001 -0.00001 1.86179 A7 1.81177 0.00001 0.00000 0.00036 0.00036 1.81213 A8 1.81193 0.00001 0.00000 0.00020 0.00020 1.81213 A9 1.07228 0.00000 0.00000 0.00018 0.00018 1.07246 A10 2.30094 0.00001 0.00000 0.00023 0.00023 2.30117 A11 1.94090 0.00000 0.00000 0.00006 0.00006 1.94096 A12 1.53334 0.00000 0.00000 -0.00044 -0.00044 1.53290 A13 1.90593 0.00000 0.00000 0.00006 0.00006 1.90598 A14 1.88113 0.00000 0.00000 -0.00024 -0.00024 1.88089 A15 1.79113 0.00000 0.00000 0.00012 0.00012 1.79125 A16 2.30147 0.00000 0.00000 -0.00029 -0.00029 2.30118 A17 1.90611 0.00000 0.00000 -0.00012 -0.00012 1.90598 A18 1.88066 0.00000 0.00000 0.00023 0.00023 1.88089 A19 1.94110 0.00000 0.00000 -0.00014 -0.00014 1.94096 A20 1.53242 -0.00001 0.00000 0.00047 0.00047 1.53289 A21 1.79096 0.00000 0.00000 0.00029 0.00029 1.79125 A22 1.87450 0.00000 0.00000 0.00002 0.00002 1.87452 A23 1.87449 0.00000 0.00000 0.00003 0.00003 1.87452 A24 2.05847 0.00000 0.00000 0.00002 0.00002 2.05849 A25 2.09696 0.00000 0.00000 0.00003 0.00003 2.09698 A26 2.11459 0.00000 0.00000 -0.00005 -0.00005 2.11454 A27 2.05859 -0.00001 0.00000 -0.00009 -0.00009 2.05849 A28 2.09689 0.00000 0.00000 0.00010 0.00010 2.09698 A29 2.11457 0.00000 0.00000 -0.00002 -0.00002 2.11454 A30 1.66858 0.00001 0.00000 0.00043 0.00043 1.66902 A31 1.69672 -0.00001 0.00000 0.00038 0.00038 1.69711 A32 1.71101 0.00000 0.00000 -0.00010 -0.00010 1.71090 A33 2.09783 0.00000 0.00000 -0.00018 -0.00018 2.09765 A34 2.10645 0.00000 0.00000 -0.00009 -0.00009 2.10636 A35 2.00370 0.00000 0.00000 -0.00002 -0.00002 2.00368 A36 1.96889 0.00000 0.00000 -0.00003 -0.00003 1.96886 A37 1.91815 0.00000 0.00000 0.00005 0.00005 1.91820 A38 1.88377 0.00000 0.00000 -0.00002 -0.00002 1.88375 A39 1.93014 0.00000 0.00000 0.00001 0.00001 1.93016 A40 1.91228 0.00000 0.00000 0.00000 0.00000 1.91228 A41 1.84596 0.00000 0.00000 -0.00001 -0.00001 1.84595 A42 1.96887 0.00001 0.00000 -0.00001 -0.00001 1.96886 A43 1.93017 0.00000 0.00000 -0.00001 -0.00001 1.93016 A44 1.91228 0.00000 0.00000 0.00001 0.00001 1.91228 A45 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A46 1.88371 0.00000 0.00000 0.00005 0.00005 1.88375 A47 1.84597 0.00000 0.00000 -0.00002 -0.00002 1.84595 A48 1.66915 0.00001 0.00000 -0.00013 -0.00013 1.66902 A49 1.69746 -0.00001 0.00000 -0.00035 -0.00035 1.69711 A50 1.71093 0.00000 0.00000 -0.00003 -0.00003 1.71090 A51 2.09754 0.00000 0.00000 0.00010 0.00010 2.09765 A52 2.10635 0.00000 0.00000 0.00001 0.00001 2.10636 A53 2.00358 0.00000 0.00000 0.00010 0.00010 2.00368 A54 2.14681 0.00000 0.00000 -0.00021 -0.00021 2.14660 A55 2.14661 0.00001 0.00000 -0.00001 -0.00001 2.14660 D1 2.58760 0.00000 0.00000 -0.00007 -0.00007 2.58753 D2 -2.58773 0.00000 0.00000 0.00019 0.00019 -2.58753 D3 -1.56441 0.00000 0.00000 -0.00009 -0.00009 -1.56449 D4 -0.45655 0.00000 0.00000 0.00018 0.00018 -0.45637 D5 0.45650 0.00000 0.00000 -0.00013 -0.00013 0.45637 D6 1.56435 0.00000 0.00000 0.00014 0.00014 1.56449 D7 1.98715 0.00000 0.00000 -0.00036 -0.00036 1.98680 D8 -2.08531 0.00000 0.00000 -0.00035 -0.00035 -2.08566 D9 -0.05689 0.00000 0.00000 -0.00034 -0.00034 -0.05722 D10 -1.98743 0.00000 0.00000 0.00063 0.00063 -1.98680 D11 2.08510 0.00000 0.00000 0.00056 0.00056 2.08566 D12 0.05667 0.00000 0.00000 0.00055 0.00055 0.05722 D13 1.20950 0.00000 0.00000 -0.00023 -0.00023 1.20927 D14 -0.50802 0.00000 0.00000 -0.00030 -0.00030 -0.50833 D15 -1.20875 0.00000 0.00000 -0.00052 -0.00052 -1.20927 D16 0.50851 0.00000 0.00000 -0.00018 -0.00018 0.50833 D17 0.00148 0.00000 0.00000 -0.00147 -0.00147 0.00001 D18 -2.54283 0.00000 0.00000 -0.00033 -0.00033 -2.54317 D19 1.80727 -0.00001 0.00000 -0.00073 -0.00073 1.80655 D20 2.54395 0.00001 0.00000 -0.00077 -0.00077 2.54318 D21 -0.00037 0.00000 0.00000 0.00037 0.00037 0.00000 D22 -1.93345 0.00000 0.00000 -0.00002 -0.00002 -1.93347 D23 -1.80581 0.00001 0.00000 -0.00072 -0.00072 -1.80653 D24 1.93306 0.00000 0.00000 0.00041 0.00041 1.93347 D25 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D26 2.71025 0.00001 0.00000 0.00060 0.00060 2.71085 D27 0.03618 0.00000 0.00000 -0.00001 -0.00001 0.03617 D28 -1.95639 0.00000 0.00000 0.00018 0.00018 -1.95621 D29 -1.31384 0.00000 0.00000 -0.00007 -0.00007 -1.31391 D30 2.84957 0.00000 0.00000 -0.00008 -0.00008 2.84949 D31 0.81767 0.00000 0.00000 -0.00010 -0.00010 0.81758 D32 1.01694 0.00000 0.00000 -0.00006 -0.00006 1.01688 D33 -1.10283 0.00000 0.00000 -0.00007 -0.00007 -1.10290 D34 -3.13473 0.00000 0.00000 -0.00008 -0.00008 -3.13482 D35 3.02756 0.00000 0.00000 -0.00003 -0.00003 3.02752 D36 0.90779 0.00000 0.00000 -0.00005 -0.00005 0.90774 D37 -1.12412 0.00000 0.00000 -0.00006 -0.00006 -1.12418 D38 -0.03559 0.00000 0.00000 -0.00057 -0.00057 -0.03617 D39 -2.71123 -0.00001 0.00000 0.00037 0.00037 -2.71086 D40 1.95644 0.00000 0.00000 -0.00023 -0.00023 1.95621 D41 -1.01687 0.00000 0.00000 -0.00001 -0.00001 -1.01688 D42 1.10293 0.00000 0.00000 -0.00003 -0.00003 1.10290 D43 3.13481 0.00000 0.00000 0.00001 0.00001 3.13482 D44 1.31398 0.00000 0.00000 -0.00007 -0.00007 1.31391 D45 -2.84939 0.00000 0.00000 -0.00010 -0.00010 -2.84949 D46 -0.81752 0.00000 0.00000 -0.00006 -0.00006 -0.81757 D47 -3.02742 0.00000 0.00000 -0.00010 -0.00010 -3.02752 D48 -0.90762 0.00000 0.00000 -0.00012 -0.00012 -0.90774 D49 1.12426 0.00000 0.00000 -0.00008 -0.00008 1.12418 D50 -0.00024 0.00000 0.00000 0.00024 0.00024 0.00000 D51 2.96987 0.00000 0.00000 0.00010 0.00010 2.96997 D52 -2.97024 0.00000 0.00000 0.00026 0.00026 -2.96997 D53 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D54 -1.16029 0.00000 0.00000 0.00031 0.00031 -1.15998 D55 0.61618 0.00000 0.00000 -0.00016 -0.00016 0.61603 D56 -2.95470 0.00000 0.00000 0.00043 0.00043 -2.95428 D57 1.80789 0.00000 0.00000 0.00029 0.00029 1.80818 D58 -2.69883 -0.00001 0.00000 -0.00017 -0.00017 -2.69900 D59 0.01347 0.00000 0.00000 0.00041 0.00041 0.01388 D60 1.15981 0.00000 0.00000 0.00016 0.00016 1.15997 D61 -0.61551 0.00000 0.00000 -0.00051 -0.00051 -0.61602 D62 2.95398 0.00000 0.00000 0.00029 0.00029 2.95427 D63 -1.80848 0.00000 0.00000 0.00029 0.00029 -1.80819 D64 2.69939 0.00001 0.00000 -0.00038 -0.00038 2.69900 D65 -0.01431 0.00000 0.00000 0.00042 0.00042 -0.01389 D66 -1.17336 -0.00001 0.00000 0.00004 0.00004 -1.17332 D67 0.98938 -0.00001 0.00000 0.00007 0.00007 0.98945 D68 2.99458 -0.00001 0.00000 0.00007 0.00007 2.99466 D69 0.58609 0.00000 0.00000 0.00074 0.00074 0.58683 D70 2.74883 0.00000 0.00000 0.00077 0.00077 2.74960 D71 -1.52915 0.00000 0.00000 0.00077 0.00077 -1.52838 D72 -2.95951 0.00000 0.00000 -0.00003 -0.00003 -2.95954 D73 -0.79676 0.00000 0.00000 0.00001 0.00001 -0.79676 D74 1.20844 0.00000 0.00000 0.00001 0.00001 1.20844 D75 0.00067 0.00000 0.00000 -0.00066 -0.00066 0.00000 D76 2.15685 0.00000 0.00000 -0.00068 -0.00068 2.15617 D77 -2.09819 0.00000 0.00000 -0.00071 -0.00071 -2.09891 D78 -2.15545 0.00000 0.00000 -0.00071 -0.00071 -2.15616 D79 0.00074 0.00000 0.00000 -0.00073 -0.00073 0.00001 D80 2.02888 0.00000 0.00000 -0.00077 -0.00077 2.02811 D81 2.09962 0.00000 0.00000 -0.00071 -0.00071 2.09892 D82 -2.02737 0.00000 0.00000 -0.00073 -0.00073 -2.02810 D83 0.00077 0.00000 0.00000 -0.00076 -0.00076 0.00001 D84 -1.72238 0.00000 0.00000 0.00059 0.00059 -1.72179 D85 0.46275 0.00000 0.00000 0.00060 0.00060 0.46335 D86 2.53167 0.00000 0.00000 0.00060 0.00060 2.53227 D87 1.17327 0.00001 0.00000 0.00005 0.00005 1.17332 D88 -0.58723 0.00000 0.00000 0.00040 0.00040 -0.58684 D89 2.95967 0.00000 0.00000 -0.00014 -0.00014 2.95954 D90 -0.98953 0.00001 0.00000 0.00008 0.00008 -0.98945 D91 -2.75004 0.00000 0.00000 0.00042 0.00042 -2.74961 D92 0.79687 0.00000 0.00000 -0.00011 -0.00011 0.79676 D93 -2.99474 0.00001 0.00000 0.00008 0.00008 -2.99466 D94 1.52794 0.00000 0.00000 0.00043 0.00043 1.52837 D95 -1.20834 0.00000 0.00000 -0.00010 -0.00010 -1.20844 D96 -0.46390 0.00000 0.00000 0.00054 0.00054 -0.46336 D97 1.72126 0.00001 0.00000 0.00052 0.00052 1.72178 D98 -2.53284 0.00000 0.00000 0.00056 0.00056 -2.53228 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001132 0.001800 YES RMS Displacement 0.000247 0.001200 YES Predicted change in Energy= 5.425086D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0976 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0982 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4524 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4524 -DE/DX = 0.0 ! ! R5 R(2,19) 2.2715 -DE/DX = 0.0 ! ! R6 R(2,20) 2.2715 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0735 -DE/DX = 0.0 ! ! R8 R(4,6) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,8) 1.4125 -DE/DX = 0.0 ! ! R10 R(4,15) 2.1439 -DE/DX = 0.0001 ! ! R11 R(6,7) 1.0734 -DE/DX = 0.0 ! ! R12 R(6,9) 1.4123 -DE/DX = 0.0 ! ! R13 R(6,12) 2.1455 -DE/DX = 0.0 ! ! R14 R(10,11) 1.4064 -DE/DX = 0.0 ! ! R15 R(10,15) 1.3906 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0853 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3905 -DE/DX = 0.0 ! ! R18 R(11,17) 1.0854 -DE/DX = 0.0 ! ! R19 R(12,13) 1.5074 -DE/DX = 0.0 ! ! R20 R(12,18) 1.0896 -DE/DX = 0.0 ! ! R21 R(13,14) 1.541 -DE/DX = 0.0 ! ! R22 R(13,19) 1.1086 -DE/DX = 0.0 ! ! R23 R(13,23) 1.1101 -DE/DX = 0.0 ! ! R24 R(14,15) 1.5075 -DE/DX = 0.0 ! ! R25 R(14,20) 1.1086 -DE/DX = 0.0 ! ! R26 R(14,22) 1.1101 -DE/DX = 0.0 ! ! R27 R(15,21) 1.0896 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.8975 -DE/DX = 0.0 ! ! A2 A(2,1,8) 108.7438 -DE/DX = 0.0 ! ! A3 A(2,1,9) 108.7392 -DE/DX = 0.0 ! ! A4 A(3,1,8) 108.2054 -DE/DX = 0.0 ! ! A5 A(3,1,9) 108.2052 -DE/DX = 0.0 ! ! A6 A(8,1,9) 106.6736 -DE/DX = 0.0 ! ! A7 A(1,2,19) 103.8067 -DE/DX = 0.0 ! ! A8 A(1,2,20) 103.8159 -DE/DX = 0.0 ! ! A9 A(19,2,20) 61.4372 -DE/DX = 0.0 ! ! A10 A(5,4,6) 131.8342 -DE/DX = 0.0 ! ! A11 A(5,4,8) 111.2053 -DE/DX = 0.0 ! ! A12 A(5,4,15) 87.8539 -DE/DX = 0.0 ! ! A13 A(6,4,8) 109.2016 -DE/DX = 0.0 ! ! A14 A(6,4,15) 107.7809 -DE/DX = 0.0 ! ! A15 A(8,4,15) 102.6244 -DE/DX = 0.0 ! ! A16 A(4,6,7) 131.8642 -DE/DX = 0.0 ! ! A17 A(4,6,9) 109.2118 -DE/DX = 0.0 ! ! A18 A(4,6,12) 107.7541 -DE/DX = 0.0 ! ! A19 A(7,6,9) 111.2166 -DE/DX = 0.0 ! ! A20 A(7,6,12) 87.8014 -DE/DX = 0.0 ! ! A21 A(9,6,12) 102.6146 -DE/DX = 0.0 ! ! A22 A(1,8,4) 107.4012 -DE/DX = 0.0 ! ! A23 A(1,9,6) 107.4004 -DE/DX = 0.0 ! ! A24 A(11,10,15) 117.9418 -DE/DX = 0.0 ! ! A25 A(11,10,16) 120.1467 -DE/DX = 0.0 ! ! A26 A(15,10,16) 121.1572 -DE/DX = 0.0 ! ! A27 A(10,11,12) 117.9482 -DE/DX = 0.0 ! ! A28 A(10,11,17) 120.1429 -DE/DX = 0.0 ! ! A29 A(12,11,17) 121.1557 -DE/DX = 0.0 ! ! A30 A(6,12,11) 95.6028 -DE/DX = 0.0 ! ! A31 A(6,12,13) 97.2151 -DE/DX = 0.0 ! ! A32 A(6,12,18) 98.0334 -DE/DX = 0.0 ! ! A33 A(11,12,13) 120.1971 -DE/DX = 0.0 ! ! A34 A(11,12,18) 120.6908 -DE/DX = 0.0 ! ! A35 A(13,12,18) 114.8037 -DE/DX = 0.0 ! ! A36 A(12,13,14) 112.8091 -DE/DX = 0.0 ! ! A37 A(12,13,19) 109.9018 -DE/DX = 0.0 ! ! A38 A(12,13,23) 107.9323 -DE/DX = 0.0 ! ! A39 A(14,13,19) 110.589 -DE/DX = 0.0 ! ! A40 A(14,13,23) 109.5657 -DE/DX = 0.0 ! ! A41 A(19,13,23) 105.7656 -DE/DX = 0.0 ! ! A42 A(13,14,15) 112.8082 -DE/DX = 0.0 ! ! A43 A(13,14,20) 110.5906 -DE/DX = 0.0 ! ! A44 A(13,14,22) 109.5653 -DE/DX = 0.0 ! ! A45 A(15,14,20) 109.9047 -DE/DX = 0.0 ! ! A46 A(15,14,22) 107.9284 -DE/DX = 0.0 ! ! A47 A(20,14,22) 105.7664 -DE/DX = 0.0 ! ! A48 A(4,15,10) 95.6355 -DE/DX = 0.0 ! ! A49 A(4,15,14) 97.2572 -DE/DX = 0.0 ! ! A50 A(4,15,21) 98.0291 -DE/DX = 0.0 ! ! A51 A(10,15,14) 120.1805 -DE/DX = 0.0 ! ! A52 A(10,15,21) 120.6851 -DE/DX = 0.0 ! ! A53 A(14,15,21) 114.7969 -DE/DX = 0.0 ! ! A54 A(2,19,13) 123.0033 -DE/DX = 0.0 ! ! A55 A(2,20,14) 122.9916 -DE/DX = 0.0 ! ! D1 D(3,1,2,19) 148.2588 -DE/DX = 0.0 ! ! D2 D(3,1,2,20) -148.2658 -DE/DX = 0.0 ! ! D3 D(8,1,2,19) -89.6339 -DE/DX = 0.0 ! ! D4 D(8,1,2,20) -26.1585 -DE/DX = 0.0 ! ! D5 D(9,1,2,19) 26.1555 -DE/DX = 0.0 ! ! D6 D(9,1,2,20) 89.6309 -DE/DX = 0.0 ! ! D7 D(2,1,8,4) 113.8556 -DE/DX = 0.0 ! ! D8 D(3,1,8,4) -119.4797 -DE/DX = 0.0 ! ! D9 D(9,1,8,4) -3.2594 -DE/DX = 0.0 ! ! D10 D(2,1,9,6) -113.8713 -DE/DX = 0.0 ! ! D11 D(3,1,9,6) 119.4673 -DE/DX = 0.0 ! ! D12 D(8,1,9,6) 3.2468 -DE/DX = 0.0 ! ! D13 D(1,2,19,13) 69.2994 -DE/DX = 0.0 ! ! D14 D(20,2,19,13) -29.1077 -DE/DX = 0.0 ! ! D15 D(1,2,20,14) -69.2561 -DE/DX = 0.0 ! ! D16 D(19,2,20,14) 29.1356 -DE/DX = 0.0 ! ! D17 D(5,4,6,7) 0.0851 -DE/DX = 0.0 ! ! D18 D(5,4,6,9) -145.6937 -DE/DX = 0.0 ! ! D19 D(5,4,6,12) 103.549 -DE/DX = 0.0 ! ! D20 D(8,4,6,7) 145.7576 -DE/DX = 0.0 ! ! D21 D(8,4,6,9) -0.0212 -DE/DX = 0.0 ! ! D22 D(8,4,6,12) -110.7785 -DE/DX = 0.0 ! ! D23 D(15,4,6,7) -103.4653 -DE/DX = 0.0 ! ! D24 D(15,4,6,9) 110.756 -DE/DX = 0.0 ! ! D25 D(15,4,6,12) -0.0014 -DE/DX = 0.0 ! ! D26 D(5,4,8,1) 155.2857 -DE/DX = 0.0 ! ! D27 D(6,4,8,1) 2.0731 -DE/DX = 0.0 ! ! D28 D(15,4,8,1) -112.0929 -DE/DX = 0.0 ! ! D29 D(5,4,15,10) -75.2775 -DE/DX = 0.0 ! ! D30 D(5,4,15,14) 163.2686 -DE/DX = 0.0 ! ! D31 D(5,4,15,21) 46.8492 -DE/DX = 0.0 ! ! D32 D(6,4,15,10) 58.2664 -DE/DX = 0.0 ! ! D33 D(6,4,15,14) -63.1875 -DE/DX = 0.0 ! ! D34 D(6,4,15,21) -179.6069 -DE/DX = 0.0 ! ! D35 D(8,4,15,10) 173.4662 -DE/DX = 0.0 ! ! D36 D(8,4,15,14) 52.0123 -DE/DX = 0.0 ! ! D37 D(8,4,15,21) -64.4071 -DE/DX = 0.0 ! ! D38 D(4,6,9,1) -2.0394 -DE/DX = 0.0 ! ! D39 D(7,6,9,1) -155.3419 -DE/DX = 0.0 ! ! D40 D(12,6,9,1) 112.0956 -DE/DX = 0.0 ! ! D41 D(4,6,12,11) -58.2625 -DE/DX = 0.0 ! ! D42 D(4,6,12,13) 63.1935 -DE/DX = 0.0 ! ! D43 D(4,6,12,18) 179.6115 -DE/DX = 0.0 ! ! D44 D(7,6,12,11) 75.2858 -DE/DX = 0.0 ! ! D45 D(7,6,12,13) -163.2583 -DE/DX = 0.0 ! ! D46 D(7,6,12,18) -46.8402 -DE/DX = 0.0 ! ! D47 D(9,6,12,11) -173.4587 -DE/DX = 0.0 ! ! D48 D(9,6,12,13) -52.0027 -DE/DX = 0.0 ! ! D49 D(9,6,12,18) 64.4154 -DE/DX = 0.0 ! ! D50 D(15,10,11,12) -0.0139 -DE/DX = 0.0 ! ! D51 D(15,10,11,17) 170.1611 -DE/DX = 0.0 ! ! D52 D(16,10,11,12) -170.1821 -DE/DX = 0.0 ! ! D53 D(16,10,11,17) -0.0071 -DE/DX = 0.0 ! ! D54 D(11,10,15,4) -66.4796 -DE/DX = 0.0 ! ! D55 D(11,10,15,14) 35.3047 -DE/DX = 0.0 ! ! D56 D(11,10,15,21) -169.292 -DE/DX = 0.0 ! ! D57 D(16,10,15,4) 103.5843 -DE/DX = 0.0 ! ! D58 D(16,10,15,14) -154.6315 -DE/DX = 0.0 ! ! D59 D(16,10,15,21) 0.7718 -DE/DX = 0.0 ! ! D60 D(10,11,12,6) 66.4523 -DE/DX = 0.0 ! ! D61 D(10,11,12,13) -35.2661 -DE/DX = 0.0 ! ! D62 D(10,11,12,18) 169.2506 -DE/DX = 0.0 ! ! D63 D(17,11,12,6) -103.6182 -DE/DX = 0.0 ! ! D64 D(17,11,12,13) 154.6634 -DE/DX = 0.0 ! ! D65 D(17,11,12,18) -0.8199 -DE/DX = 0.0 ! ! D66 D(6,12,13,14) -67.2287 -DE/DX = 0.0 ! ! D67 D(6,12,13,19) 56.6873 -DE/DX = 0.0 ! ! D68 D(6,12,13,23) 171.577 -DE/DX = 0.0 ! ! D69 D(11,12,13,14) 33.5803 -DE/DX = 0.0 ! ! D70 D(11,12,13,19) 157.4963 -DE/DX = 0.0 ! ! D71 D(11,12,13,23) -87.614 -DE/DX = 0.0 ! ! D72 D(18,12,13,14) -169.5673 -DE/DX = 0.0 ! ! D73 D(18,12,13,19) -45.6512 -DE/DX = 0.0 ! ! D74 D(18,12,13,23) 69.2384 -DE/DX = 0.0 ! ! D75 D(12,13,14,15) 0.0381 -DE/DX = 0.0 ! ! D76 D(12,13,14,20) 123.5787 -DE/DX = 0.0 ! ! D77 D(12,13,14,22) -120.2176 -DE/DX = 0.0 ! ! D78 D(19,13,14,15) -123.4982 -DE/DX = 0.0 ! ! D79 D(19,13,14,20) 0.0423 -DE/DX = 0.0 ! ! D80 D(19,13,14,22) 116.246 -DE/DX = 0.0 ! ! D81 D(23,13,14,15) 120.2996 -DE/DX = 0.0 ! ! D82 D(23,13,14,20) -116.1598 -DE/DX = 0.0 ! ! D83 D(23,13,14,22) 0.0439 -DE/DX = 0.0 ! ! D84 D(12,13,19,2) -98.685 -DE/DX = 0.0 ! ! D85 D(14,13,19,2) 26.5138 -DE/DX = 0.0 ! ! D86 D(23,13,19,2) 145.0542 -DE/DX = 0.0 ! ! D87 D(13,14,15,4) 67.2236 -DE/DX = 0.0 ! ! D88 D(13,14,15,10) -33.6459 -DE/DX = 0.0 ! ! D89 D(13,14,15,21) 169.5768 -DE/DX = 0.0 ! ! D90 D(20,14,15,4) -56.6959 -DE/DX = 0.0 ! ! D91 D(20,14,15,10) -157.5654 -DE/DX = 0.0 ! ! D92 D(20,14,15,21) 45.6573 -DE/DX = 0.0 ! ! D93 D(22,14,15,4) -171.5858 -DE/DX = 0.0 ! ! D94 D(22,14,15,10) 87.5446 -DE/DX = 0.0 ! ! D95 D(22,14,15,21) -69.2327 -DE/DX = 0.0 ! ! D96 D(13,14,20,2) -26.5797 -DE/DX = 0.0 ! ! D97 D(15,14,20,2) 98.621 -DE/DX = 0.0 ! ! D98 D(22,14,20,2) -145.1208 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361375 -0.000640 0.359058 2 1 0 -2.218750 -0.001445 1.447336 3 1 0 -3.403236 -0.000605 0.011848 4 6 0 -0.628310 0.701048 -0.995742 5 1 0 -0.368583 1.417660 -1.751603 6 6 0 -0.628292 -0.699730 -0.996919 7 1 0 -0.367563 -1.415438 -1.753193 8 8 0 -1.697482 1.164913 -0.197773 9 8 0 -1.696989 -1.165157 -0.199462 10 6 0 2.022978 0.704096 -0.702232 11 6 0 2.023666 -0.702278 -0.702974 12 6 0 1.095048 -1.354862 0.100382 13 6 0 0.703405 -0.771406 1.433992 14 6 0 0.702965 0.769547 1.434920 15 6 0 1.093405 1.354833 0.101692 16 1 0 2.617370 1.249845 -1.428054 17 1 0 2.618536 -1.246626 -1.429487 18 1 0 0.935979 -2.428691 0.006809 19 1 0 -0.287996 -1.161722 1.740167 20 1 0 -0.288416 1.158953 1.742292 21 1 0 0.933767 2.428749 0.009676 22 1 0 1.421823 1.141055 2.194925 23 1 0 1.421892 -1.143427 2.194098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097584 0.000000 3 H 1.098194 1.861084 0.000000 4 C 2.308975 2.998604 3.034431 0.000000 5 H 3.230741 3.958559 3.785545 1.073460 0.000000 6 C 2.308891 2.998590 3.034255 1.400778 2.262816 7 H 3.230874 3.958492 3.785820 2.263014 2.833099 8 O 1.452353 2.082905 2.076528 1.412464 2.060156 9 O 1.452396 2.082884 2.076563 2.293220 3.293136 10 C 4.565692 4.807358 5.518180 2.667487 2.707382 11 C 4.566048 4.807608 5.518567 3.014633 3.364018 12 C 3.721249 3.824563 4.698554 2.897968 3.641283 13 C 3.338029 3.021921 4.413743 3.137705 4.011132 14 C 3.337791 3.021755 4.413520 2.772202 3.423769 15 C 3.720087 3.823692 4.697347 2.143851 2.361368 16 H 5.435567 5.763823 6.315429 3.320017 3.008116 17 H 5.436073 5.764193 6.315992 3.810981 4.015602 18 H 4.109994 4.233079 4.972365 3.639694 4.425868 19 H 2.748540 2.271520 3.746999 3.327300 4.341908 20 H 2.748664 2.271500 3.747148 2.796790 3.504377 21 H 4.108766 4.232148 4.971052 2.536908 2.412575 22 H 4.357346 3.888183 5.417602 3.817985 4.342482 23 H 4.357344 3.887937 5.417575 4.216692 5.033242 6 7 8 9 10 6 C 0.000000 7 H 1.073391 0.000000 8 O 2.293184 3.293361 0.000000 9 O 1.412329 2.060120 2.330071 0.000000 10 C 3.014432 3.363277 3.782678 4.193452 0.000000 11 C 2.668200 2.707311 4.193873 3.782995 1.406374 12 C 2.145500 2.361915 3.773114 2.814492 2.396779 13 C 2.772703 3.423434 3.489448 2.930035 2.912358 14 C 3.137652 4.010518 2.929871 3.489135 2.512795 15 C 2.896967 3.639976 2.813325 3.771915 1.390632 16 H 3.810648 4.014882 4.487622 5.094641 1.085339 17 H 3.320859 3.008333 5.095160 4.488135 2.165388 18 H 2.538448 2.413195 4.459928 2.927727 3.390967 19 H 2.796583 3.503465 3.339984 2.397381 3.845412 20 H 3.327686 4.341908 2.397781 3.340056 3.394869 21 H 3.638769 4.424810 2.926395 4.458786 2.160468 22 H 4.216554 5.032414 3.931366 4.558365 2.990960 23 H 3.818732 4.342493 4.558506 3.931542 3.487603 11 12 13 14 15 11 C 0.000000 12 C 1.390532 0.000000 13 C 2.512865 1.507422 0.000000 14 C 2.912235 2.539259 1.540953 0.000000 15 C 2.396785 2.709696 2.539294 1.507481 0.000000 16 H 2.165412 3.382023 3.992496 3.477392 2.161854 17 H 1.085360 2.161765 3.477510 3.992392 3.382029 18 H 2.160407 1.089572 2.199440 3.510345 3.787986 19 H 3.394673 2.153836 1.108587 2.192026 3.305438 20 H 3.845677 3.305920 2.192041 1.108581 2.153919 21 H 3.391029 3.788133 3.510375 2.199441 1.089609 22 H 3.486819 3.274675 2.180057 1.110127 2.129597 23 H 2.991617 2.129596 1.110128 2.180063 3.275266 16 17 18 19 20 16 H 0.000000 17 H 2.496472 0.000000 18 H 4.291566 2.508231 0.000000 19 H 4.928938 4.301377 2.471408 0.000000 20 H 4.301505 4.929235 4.169201 2.320676 0.000000 21 H 2.508267 4.291622 4.857441 4.168787 2.471451 22 H 3.816693 4.502167 4.215090 2.903974 1.769213 23 H 4.502988 3.817457 2.583070 1.769210 2.903487 21 22 23 21 H 0.000000 22 H 2.582957 0.000000 23 H 4.215496 2.284482 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 -2.361375 -0.000640 0.359058 2 1 0 -2.218750 -0.001445 1.447336 3 1 0 -3.403236 -0.000605 0.011848 4 6 0 -0.628310 0.701048 -0.995742 5 1 0 -0.368583 1.417660 -1.751603 6 6 0 -0.628292 -0.699730 -0.996919 7 1 0 -0.367563 -1.415438 -1.753193 8 8 0 -1.697482 1.164913 -0.197773 9 8 0 -1.696989 -1.165157 -0.199462 10 6 0 2.022978 0.704096 -0.702232 11 6 0 2.023666 -0.702278 -0.702974 12 6 0 1.095048 -1.354862 0.100382 13 6 0 0.703405 -0.771406 1.433992 14 6 0 0.702965 0.769547 1.434920 15 6 0 1.093405 1.354833 0.101692 16 1 0 2.617370 1.249845 -1.428054 17 1 0 2.618536 -1.246626 -1.429487 18 1 0 0.935979 -2.428691 0.006809 19 1 0 -0.287996 -1.161722 1.740167 20 1 0 -0.288416 1.158953 1.742292 21 1 0 0.933767 2.428749 0.009676 22 1 0 1.421823 1.141055 2.194925 23 1 0 1.421892 -1.143427 2.194098 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999645 1.0978218 1.0232105 1|1| IMPERIAL COLLEGE-CHWS-271|FTS|RPM6|ZDO|C9H12O2|YTL14|03-Mar-2017| 0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid= ultrafine pop=full gfprint||Title Card Required||0,1|C,-2.361375,-0.00 064,0.359058|H,-2.21875,-0.001445,1.447336|H,-3.403236,-0.000605,0.011 848|C,-0.62831,0.701048,-0.995742|H,-0.368583,1.41766,-1.751603|C,-0.6 28292,-0.69973,-0.996919|H,-0.367563,-1.415438,-1.753193|O,-1.697482,1 .164913,-0.197773|O,-1.696989,-1.165157,-0.199462|C,2.022978,0.704096, -0.702232|C,2.023666,-0.702278,-0.702974|C,1.095048,-1.354862,0.100382 |C,0.703405,-0.771406,1.433992|C,0.702965,0.769547,1.43492|C,1.093405, 1.354833,0.101692|H,2.61737,1.249845,-1.428054|H,2.618536,-1.246626,-1 .429487|H,0.935979,-2.428691,0.006809|H,-0.287996,-1.161722,1.740167|H ,-0.288416,1.158953,1.742292|H,0.933767,2.428749,0.009676|H,1.421823,1 .141055,2.194925|H,1.421892,-1.143427,2.194098||Version=EM64W-G09RevD. 01|State=1-A|HF=-0.005433|RMSD=6.092e-009|RMSF=1.930e-005|Dipole=-0.02 68868,-0.0003132,0.0922076|Polar=0.,0.,0.,0.,0.,0.|PG=C01 [X(C9H12O2)] ||@ Boundary, n. In political geography, an imaginary line between two nations, separating the imaginary rights of one from the imaginary rights of another. -- Ambrose Bierce Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 03 16:39:00 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO 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=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 2\TS 2 pm6 exo opt freq and mo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.361375,-0.00064,0.359058 H,0,-2.21875,-0.001445,1.447336 H,0,-3.403236,-0.000605,0.011848 C,0,-0.62831,0.701048,-0.995742 H,0,-0.368583,1.41766,-1.751603 C,0,-0.628292,-0.69973,-0.996919 H,0,-0.367563,-1.415438,-1.753193 O,0,-1.697482,1.164913,-0.197773 O,0,-1.696989,-1.165157,-0.199462 C,0,2.022978,0.704096,-0.702232 C,0,2.023666,-0.702278,-0.702974 C,0,1.095048,-1.354862,0.100382 C,0,0.703405,-0.771406,1.433992 C,0,0.702965,0.769547,1.43492 C,0,1.093405,1.354833,0.101692 H,0,2.61737,1.249845,-1.428054 H,0,2.618536,-1.246626,-1.429487 H,0,0.935979,-2.428691,0.006809 H,0,-0.287996,-1.161722,1.740167 H,0,-0.288416,1.158953,1.742292 H,0,0.933767,2.428749,0.009676 H,0,1.421823,1.141055,2.194925 H,0,1.421892,-1.143427,2.194098 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0976 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0982 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4524 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4524 calculate D2E/DX2 analytically ! ! R5 R(2,19) 2.2715 calculate D2E/DX2 analytically ! ! R6 R(2,20) 2.2715 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0735 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.4008 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.4125 calculate D2E/DX2 analytically ! ! R10 R(4,15) 2.1439 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0734 calculate D2E/DX2 analytically ! ! R12 R(6,9) 1.4123 calculate D2E/DX2 analytically ! ! R13 R(6,12) 2.1455 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.4064 calculate D2E/DX2 analytically ! ! R15 R(10,15) 1.3906 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.0853 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.3905 calculate D2E/DX2 analytically ! ! R18 R(11,17) 1.0854 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.5074 calculate D2E/DX2 analytically ! ! R20 R(12,18) 1.0896 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.541 calculate D2E/DX2 analytically ! ! R22 R(13,19) 1.1086 calculate D2E/DX2 analytically ! ! R23 R(13,23) 1.1101 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.5075 calculate D2E/DX2 analytically ! ! R25 R(14,20) 1.1086 calculate D2E/DX2 analytically ! ! R26 R(14,22) 1.1101 calculate D2E/DX2 analytically ! ! R27 R(15,21) 1.0896 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.8975 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 108.7438 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 108.7392 calculate D2E/DX2 analytically ! ! A4 A(3,1,8) 108.2054 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 108.2052 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 106.6736 calculate D2E/DX2 analytically ! ! A7 A(1,2,19) 103.8067 calculate D2E/DX2 analytically ! ! A8 A(1,2,20) 103.8159 calculate D2E/DX2 analytically ! ! A9 A(19,2,20) 61.4372 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 131.8342 calculate D2E/DX2 analytically ! ! A11 A(5,4,8) 111.2053 calculate D2E/DX2 analytically ! ! A12 A(5,4,15) 87.8539 calculate D2E/DX2 analytically ! ! A13 A(6,4,8) 109.2016 calculate D2E/DX2 analytically ! ! A14 A(6,4,15) 107.7809 calculate D2E/DX2 analytically ! ! A15 A(8,4,15) 102.6244 calculate D2E/DX2 analytically ! ! A16 A(4,6,7) 131.8642 calculate D2E/DX2 analytically ! ! A17 A(4,6,9) 109.2118 calculate D2E/DX2 analytically ! ! A18 A(4,6,12) 107.7541 calculate D2E/DX2 analytically ! ! A19 A(7,6,9) 111.2166 calculate D2E/DX2 analytically ! ! A20 A(7,6,12) 87.8014 calculate D2E/DX2 analytically ! ! A21 A(9,6,12) 102.6146 calculate D2E/DX2 analytically ! ! A22 A(1,8,4) 107.4012 calculate D2E/DX2 analytically ! ! A23 A(1,9,6) 107.4004 calculate D2E/DX2 analytically ! ! A24 A(11,10,15) 117.9418 calculate D2E/DX2 analytically ! ! A25 A(11,10,16) 120.1467 calculate D2E/DX2 analytically ! ! A26 A(15,10,16) 121.1572 calculate D2E/DX2 analytically ! ! A27 A(10,11,12) 117.9482 calculate D2E/DX2 analytically ! ! A28 A(10,11,17) 120.1429 calculate D2E/DX2 analytically ! ! A29 A(12,11,17) 121.1557 calculate D2E/DX2 analytically ! ! A30 A(6,12,11) 95.6028 calculate D2E/DX2 analytically ! ! A31 A(6,12,13) 97.2151 calculate D2E/DX2 analytically ! ! A32 A(6,12,18) 98.0334 calculate D2E/DX2 analytically ! ! A33 A(11,12,13) 120.1971 calculate D2E/DX2 analytically ! ! A34 A(11,12,18) 120.6908 calculate D2E/DX2 analytically ! ! A35 A(13,12,18) 114.8037 calculate D2E/DX2 analytically ! ! A36 A(12,13,14) 112.8091 calculate D2E/DX2 analytically ! ! A37 A(12,13,19) 109.9018 calculate D2E/DX2 analytically ! ! A38 A(12,13,23) 107.9323 calculate D2E/DX2 analytically ! ! A39 A(14,13,19) 110.589 calculate D2E/DX2 analytically ! ! A40 A(14,13,23) 109.5657 calculate D2E/DX2 analytically ! ! A41 A(19,13,23) 105.7656 calculate D2E/DX2 analytically ! ! A42 A(13,14,15) 112.8082 calculate D2E/DX2 analytically ! ! A43 A(13,14,20) 110.5906 calculate D2E/DX2 analytically ! ! A44 A(13,14,22) 109.5653 calculate D2E/DX2 analytically ! ! A45 A(15,14,20) 109.9047 calculate D2E/DX2 analytically ! ! A46 A(15,14,22) 107.9284 calculate D2E/DX2 analytically ! ! A47 A(20,14,22) 105.7664 calculate D2E/DX2 analytically ! ! A48 A(4,15,10) 95.6355 calculate D2E/DX2 analytically ! ! A49 A(4,15,14) 97.2572 calculate D2E/DX2 analytically ! ! A50 A(4,15,21) 98.0291 calculate D2E/DX2 analytically ! ! A51 A(10,15,14) 120.1805 calculate D2E/DX2 analytically ! ! A52 A(10,15,21) 120.6851 calculate D2E/DX2 analytically ! ! A53 A(14,15,21) 114.7969 calculate D2E/DX2 analytically ! ! A54 A(2,19,13) 123.0033 calculate D2E/DX2 analytically ! ! A55 A(2,20,14) 122.9916 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,19) 148.2588 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,20) -148.2658 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,19) -89.6339 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,20) -26.1585 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,19) 26.1555 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,20) 89.6309 calculate D2E/DX2 analytically ! ! D7 D(2,1,8,4) 113.8556 calculate D2E/DX2 analytically ! ! D8 D(3,1,8,4) -119.4797 calculate D2E/DX2 analytically ! ! D9 D(9,1,8,4) -3.2594 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,6) -113.8713 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,6) 119.4673 calculate D2E/DX2 analytically ! ! D12 D(8,1,9,6) 3.2468 calculate D2E/DX2 analytically ! ! D13 D(1,2,19,13) 69.2994 calculate D2E/DX2 analytically ! ! D14 D(20,2,19,13) -29.1077 calculate D2E/DX2 analytically ! ! D15 D(1,2,20,14) -69.2561 calculate D2E/DX2 analytically ! ! D16 D(19,2,20,14) 29.1356 calculate D2E/DX2 analytically ! ! D17 D(5,4,6,7) 0.0851 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,9) -145.6937 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,12) 103.549 calculate D2E/DX2 analytically ! ! D20 D(8,4,6,7) 145.7576 calculate D2E/DX2 analytically ! ! D21 D(8,4,6,9) -0.0212 calculate D2E/DX2 analytically ! ! D22 D(8,4,6,12) -110.7785 calculate D2E/DX2 analytically ! ! D23 D(15,4,6,7) -103.4653 calculate D2E/DX2 analytically ! ! D24 D(15,4,6,9) 110.756 calculate D2E/DX2 analytically ! ! D25 D(15,4,6,12) -0.0014 calculate D2E/DX2 analytically ! ! D26 D(5,4,8,1) 155.2857 calculate D2E/DX2 analytically ! ! D27 D(6,4,8,1) 2.0731 calculate D2E/DX2 analytically ! ! D28 D(15,4,8,1) -112.0929 calculate D2E/DX2 analytically ! ! D29 D(5,4,15,10) -75.2775 calculate D2E/DX2 analytically ! ! D30 D(5,4,15,14) 163.2686 calculate D2E/DX2 analytically ! ! D31 D(5,4,15,21) 46.8492 calculate D2E/DX2 analytically ! ! D32 D(6,4,15,10) 58.2664 calculate D2E/DX2 analytically ! ! D33 D(6,4,15,14) -63.1875 calculate D2E/DX2 analytically ! ! D34 D(6,4,15,21) -179.6069 calculate D2E/DX2 analytically ! ! D35 D(8,4,15,10) 173.4662 calculate D2E/DX2 analytically ! ! D36 D(8,4,15,14) 52.0123 calculate D2E/DX2 analytically ! ! D37 D(8,4,15,21) -64.4071 calculate D2E/DX2 analytically ! ! D38 D(4,6,9,1) -2.0394 calculate D2E/DX2 analytically ! ! D39 D(7,6,9,1) -155.3419 calculate D2E/DX2 analytically ! ! D40 D(12,6,9,1) 112.0956 calculate D2E/DX2 analytically ! ! D41 D(4,6,12,11) -58.2625 calculate D2E/DX2 analytically ! ! D42 D(4,6,12,13) 63.1935 calculate D2E/DX2 analytically ! ! D43 D(4,6,12,18) 179.6115 calculate D2E/DX2 analytically ! ! D44 D(7,6,12,11) 75.2858 calculate D2E/DX2 analytically ! ! D45 D(7,6,12,13) -163.2583 calculate D2E/DX2 analytically ! ! D46 D(7,6,12,18) -46.8402 calculate D2E/DX2 analytically ! ! D47 D(9,6,12,11) -173.4587 calculate D2E/DX2 analytically ! ! D48 D(9,6,12,13) -52.0027 calculate D2E/DX2 analytically ! ! D49 D(9,6,12,18) 64.4154 calculate D2E/DX2 analytically ! ! D50 D(15,10,11,12) -0.0139 calculate D2E/DX2 analytically ! ! D51 D(15,10,11,17) 170.1611 calculate D2E/DX2 analytically ! ! D52 D(16,10,11,12) -170.1821 calculate D2E/DX2 analytically ! ! D53 D(16,10,11,17) -0.0071 calculate D2E/DX2 analytically ! ! D54 D(11,10,15,4) -66.4796 calculate D2E/DX2 analytically ! ! D55 D(11,10,15,14) 35.3047 calculate D2E/DX2 analytically ! ! D56 D(11,10,15,21) -169.292 calculate D2E/DX2 analytically ! ! D57 D(16,10,15,4) 103.5843 calculate D2E/DX2 analytically ! ! D58 D(16,10,15,14) -154.6315 calculate D2E/DX2 analytically ! ! D59 D(16,10,15,21) 0.7718 calculate D2E/DX2 analytically ! ! D60 D(10,11,12,6) 66.4523 calculate D2E/DX2 analytically ! ! D61 D(10,11,12,13) -35.2661 calculate D2E/DX2 analytically ! ! D62 D(10,11,12,18) 169.2506 calculate D2E/DX2 analytically ! ! D63 D(17,11,12,6) -103.6182 calculate D2E/DX2 analytically ! ! D64 D(17,11,12,13) 154.6634 calculate D2E/DX2 analytically ! ! D65 D(17,11,12,18) -0.8199 calculate D2E/DX2 analytically ! ! D66 D(6,12,13,14) -67.2287 calculate D2E/DX2 analytically ! ! D67 D(6,12,13,19) 56.6873 calculate D2E/DX2 analytically ! ! D68 D(6,12,13,23) 171.577 calculate D2E/DX2 analytically ! ! D69 D(11,12,13,14) 33.5803 calculate D2E/DX2 analytically ! ! D70 D(11,12,13,19) 157.4963 calculate D2E/DX2 analytically ! ! D71 D(11,12,13,23) -87.614 calculate D2E/DX2 analytically ! ! D72 D(18,12,13,14) -169.5673 calculate D2E/DX2 analytically ! ! D73 D(18,12,13,19) -45.6512 calculate D2E/DX2 analytically ! ! D74 D(18,12,13,23) 69.2384 calculate D2E/DX2 analytically ! ! D75 D(12,13,14,15) 0.0381 calculate D2E/DX2 analytically ! ! D76 D(12,13,14,20) 123.5787 calculate D2E/DX2 analytically ! ! D77 D(12,13,14,22) -120.2176 calculate D2E/DX2 analytically ! ! D78 D(19,13,14,15) -123.4982 calculate D2E/DX2 analytically ! ! D79 D(19,13,14,20) 0.0423 calculate D2E/DX2 analytically ! ! D80 D(19,13,14,22) 116.246 calculate D2E/DX2 analytically ! ! D81 D(23,13,14,15) 120.2996 calculate D2E/DX2 analytically ! ! D82 D(23,13,14,20) -116.1598 calculate D2E/DX2 analytically ! ! D83 D(23,13,14,22) 0.0439 calculate D2E/DX2 analytically ! ! D84 D(12,13,19,2) -98.685 calculate D2E/DX2 analytically ! ! D85 D(14,13,19,2) 26.5138 calculate D2E/DX2 analytically ! ! D86 D(23,13,19,2) 145.0542 calculate D2E/DX2 analytically ! ! D87 D(13,14,15,4) 67.2236 calculate D2E/DX2 analytically ! ! D88 D(13,14,15,10) -33.6459 calculate D2E/DX2 analytically ! ! D89 D(13,14,15,21) 169.5768 calculate D2E/DX2 analytically ! ! D90 D(20,14,15,4) -56.6959 calculate D2E/DX2 analytically ! ! D91 D(20,14,15,10) -157.5654 calculate D2E/DX2 analytically ! ! D92 D(20,14,15,21) 45.6573 calculate D2E/DX2 analytically ! ! D93 D(22,14,15,4) -171.5858 calculate D2E/DX2 analytically ! ! D94 D(22,14,15,10) 87.5446 calculate D2E/DX2 analytically ! ! D95 D(22,14,15,21) -69.2327 calculate D2E/DX2 analytically ! ! D96 D(13,14,20,2) -26.5797 calculate D2E/DX2 analytically ! ! D97 D(15,14,20,2) 98.621 calculate D2E/DX2 analytically ! ! D98 D(22,14,20,2) -145.1208 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 -2.361375 -0.000640 0.359058 2 1 0 -2.218750 -0.001445 1.447336 3 1 0 -3.403236 -0.000605 0.011848 4 6 0 -0.628310 0.701048 -0.995742 5 1 0 -0.368583 1.417660 -1.751603 6 6 0 -0.628292 -0.699730 -0.996919 7 1 0 -0.367563 -1.415438 -1.753193 8 8 0 -1.697482 1.164913 -0.197773 9 8 0 -1.696989 -1.165157 -0.199462 10 6 0 2.022978 0.704096 -0.702232 11 6 0 2.023666 -0.702278 -0.702974 12 6 0 1.095048 -1.354862 0.100382 13 6 0 0.703405 -0.771406 1.433992 14 6 0 0.702965 0.769547 1.434920 15 6 0 1.093405 1.354833 0.101692 16 1 0 2.617370 1.249845 -1.428054 17 1 0 2.618536 -1.246626 -1.429487 18 1 0 0.935979 -2.428691 0.006809 19 1 0 -0.287996 -1.161722 1.740167 20 1 0 -0.288416 1.158953 1.742292 21 1 0 0.933767 2.428749 0.009676 22 1 0 1.421823 1.141055 2.194925 23 1 0 1.421892 -1.143427 2.194098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097584 0.000000 3 H 1.098194 1.861084 0.000000 4 C 2.308975 2.998604 3.034431 0.000000 5 H 3.230741 3.958559 3.785545 1.073460 0.000000 6 C 2.308891 2.998590 3.034255 1.400778 2.262816 7 H 3.230874 3.958492 3.785820 2.263014 2.833099 8 O 1.452353 2.082905 2.076528 1.412464 2.060156 9 O 1.452396 2.082884 2.076563 2.293220 3.293136 10 C 4.565692 4.807358 5.518180 2.667487 2.707382 11 C 4.566048 4.807608 5.518567 3.014633 3.364018 12 C 3.721249 3.824563 4.698554 2.897968 3.641283 13 C 3.338029 3.021921 4.413743 3.137705 4.011132 14 C 3.337791 3.021755 4.413520 2.772202 3.423769 15 C 3.720087 3.823692 4.697347 2.143851 2.361368 16 H 5.435567 5.763823 6.315429 3.320017 3.008116 17 H 5.436073 5.764193 6.315992 3.810981 4.015602 18 H 4.109994 4.233079 4.972365 3.639694 4.425868 19 H 2.748540 2.271520 3.746999 3.327300 4.341908 20 H 2.748664 2.271500 3.747148 2.796790 3.504377 21 H 4.108766 4.232148 4.971052 2.536908 2.412575 22 H 4.357346 3.888183 5.417602 3.817985 4.342482 23 H 4.357344 3.887937 5.417575 4.216692 5.033242 6 7 8 9 10 6 C 0.000000 7 H 1.073391 0.000000 8 O 2.293184 3.293361 0.000000 9 O 1.412329 2.060120 2.330071 0.000000 10 C 3.014432 3.363277 3.782678 4.193452 0.000000 11 C 2.668200 2.707311 4.193873 3.782995 1.406374 12 C 2.145500 2.361915 3.773114 2.814492 2.396779 13 C 2.772703 3.423434 3.489448 2.930035 2.912358 14 C 3.137652 4.010518 2.929871 3.489135 2.512795 15 C 2.896967 3.639976 2.813325 3.771915 1.390632 16 H 3.810648 4.014882 4.487622 5.094641 1.085339 17 H 3.320859 3.008333 5.095160 4.488135 2.165388 18 H 2.538448 2.413195 4.459928 2.927727 3.390967 19 H 2.796583 3.503465 3.339984 2.397381 3.845412 20 H 3.327686 4.341908 2.397781 3.340056 3.394869 21 H 3.638769 4.424810 2.926395 4.458786 2.160468 22 H 4.216554 5.032414 3.931366 4.558365 2.990960 23 H 3.818732 4.342493 4.558506 3.931542 3.487603 11 12 13 14 15 11 C 0.000000 12 C 1.390532 0.000000 13 C 2.512865 1.507422 0.000000 14 C 2.912235 2.539259 1.540953 0.000000 15 C 2.396785 2.709696 2.539294 1.507481 0.000000 16 H 2.165412 3.382023 3.992496 3.477392 2.161854 17 H 1.085360 2.161765 3.477510 3.992392 3.382029 18 H 2.160407 1.089572 2.199440 3.510345 3.787986 19 H 3.394673 2.153836 1.108587 2.192026 3.305438 20 H 3.845677 3.305920 2.192041 1.108581 2.153919 21 H 3.391029 3.788133 3.510375 2.199441 1.089609 22 H 3.486819 3.274675 2.180057 1.110127 2.129597 23 H 2.991617 2.129596 1.110128 2.180063 3.275266 16 17 18 19 20 16 H 0.000000 17 H 2.496472 0.000000 18 H 4.291566 2.508231 0.000000 19 H 4.928938 4.301377 2.471408 0.000000 20 H 4.301505 4.929235 4.169201 2.320676 0.000000 21 H 2.508267 4.291622 4.857441 4.168787 2.471451 22 H 3.816693 4.502167 4.215090 2.903974 1.769213 23 H 4.502988 3.817457 2.583070 1.769210 2.903487 21 22 23 21 H 0.000000 22 H 2.582957 0.000000 23 H 4.215496 2.284482 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 -2.361375 -0.000640 0.359058 2 1 0 -2.218750 -0.001445 1.447336 3 1 0 -3.403236 -0.000605 0.011848 4 6 0 -0.628310 0.701048 -0.995742 5 1 0 -0.368583 1.417660 -1.751603 6 6 0 -0.628292 -0.699730 -0.996919 7 1 0 -0.367563 -1.415438 -1.753193 8 8 0 -1.697482 1.164913 -0.197773 9 8 0 -1.696989 -1.165157 -0.199462 10 6 0 2.022978 0.704096 -0.702232 11 6 0 2.023666 -0.702278 -0.702974 12 6 0 1.095048 -1.354862 0.100382 13 6 0 0.703405 -0.771406 1.433992 14 6 0 0.702965 0.769547 1.434920 15 6 0 1.093405 1.354833 0.101692 16 1 0 2.617370 1.249845 -1.428054 17 1 0 2.618536 -1.246626 -1.429487 18 1 0 0.935979 -2.428691 0.006809 19 1 0 -0.287996 -1.161722 1.740167 20 1 0 -0.288416 1.158953 1.742292 21 1 0 0.933767 2.428749 0.009676 22 1 0 1.421823 1.141055 2.194925 23 1 0 1.421892 -1.143427 2.194098 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999645 1.0978218 1.0232105 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.462351931822 -0.001209494873 0.678521378003 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -4.192829742126 -0.002730725740 2.735068754448 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -6.431183890356 -0.001143344736 0.022389567404 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -1.187333704785 1.324788639688 -1.881679586830 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -0.696520798782 2.678989060804 -3.310049871359 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 -1.187299702785 -1.322298153283 -1.883903794488 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -0.694593304562 -2.674790266831 -3.313054535910 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O8 Shell 8 SP 6 bf 17 - 20 -3.207775969406 2.201366462296 -0.373736714297 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O9 Shell 9 SP 6 bf 21 - 24 -3.206844356164 -2.201827708162 -0.376928461736 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 3.822874514650 1.330548500202 -1.327026069567 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 3.824174633106 -1.327113200215 -1.328428246357 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 33 - 36 2.069340924949 -2.560318230253 0.189694580853 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C13 Shell 13 SP 6 bf 37 - 40 1.329242918532 -1.457746176010 2.709852248931 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 41 - 44 1.328411453412 1.454232977643 2.711605914782 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C15 Shell 15 SP 6 bf 45 - 48 2.066236130197 2.560263223411 0.192170122087 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 49 - 49 4.946112615321 2.361864641952 -2.698630870790 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 50 - 50 4.948316012697 -2.355781846750 -2.701338848339 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 51 - 51 1.768744068697 -4.589560952320 0.012867237421 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 52 - 52 -0.544233462979 -2.195336512043 3.288439147667 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 53 - 53 -0.545027126301 2.190103681396 3.292454815699 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 54 - 54 1.764564039816 4.589670354625 0.018285082244 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 55 - 55 2.686856205312 2.156281347111 4.147807224406 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 2.686986575099 -2.160763988397 4.146244420894 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3647075549 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 2\TS 2 pm6 exo opt freq and mo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.543300821943E-02 A.U. after 2 cycles NFock= 1 Conv=0.59D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.53D-01 Max=4.36D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.12D-02 Max=2.79D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.22D-03 Max=5.71D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=9.30D-04 Max=1.13D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=2.37D-04 Max=3.21D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=4.54D-05 Max=4.62D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=7.19D-06 Max=5.71D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=1.06D-06 Max=8.59D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.40D-07 Max=2.09D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=4.38D-08 Max=8.95D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 2 RMS=1.37D-08 Max=2.18D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=2.38D-09 Max=2.66D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 83.31 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16989 -1.08389 -1.06194 -0.97186 -0.94749 Alpha occ. eigenvalues -- -0.94383 -0.87095 -0.80573 -0.78359 -0.76467 Alpha occ. eigenvalues -- -0.65774 -0.64636 -0.62453 -0.59961 -0.57202 Alpha occ. eigenvalues -- -0.57093 -0.55800 -0.52433 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49231 -0.48978 -0.47427 -0.46324 -0.43305 Alpha occ. eigenvalues -- -0.42410 -0.42274 -0.39272 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01161 0.01458 0.05899 0.07900 0.08624 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15900 0.16615 Alpha virt. eigenvalues -- 0.17784 0.17929 0.18452 0.18523 0.19415 Alpha virt. eigenvalues -- 0.20263 0.20760 0.20875 0.21393 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23073 0.23449 0.23712 0.23926 Alpha virt. eigenvalues -- 0.23991 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16989 -1.08389 -1.06194 -0.97186 -0.94749 1 1 C 1S 0.33186 -0.11908 0.00022 -0.34955 0.29617 2 1PX 0.15156 -0.02325 0.00000 0.02435 -0.03452 3 1PY 0.00007 0.00008 0.25061 0.00001 0.00031 4 1PZ -0.11791 0.04120 0.00013 -0.04427 0.00187 5 2 H 1S 0.10827 -0.02763 0.00007 -0.18245 0.12004 6 3 H 1S 0.10121 -0.04738 0.00008 -0.15738 0.14578 7 4 C 1S 0.29179 0.07919 0.15748 0.36406 -0.22102 8 1PX -0.13042 0.09773 -0.11561 0.00276 0.01686 9 1PY -0.07019 -0.01753 0.11092 -0.07824 0.04146 10 1PZ 0.10470 -0.00687 0.08475 -0.04920 0.00421 11 5 H 1S 0.07242 0.05052 0.06543 0.16187 -0.08376 12 6 C 1S 0.29187 0.07892 -0.15742 0.36394 -0.22024 13 1PX -0.13050 0.09779 0.11546 0.00272 0.01730 14 1PY 0.06995 0.01774 0.11117 0.07840 -0.04202 15 1PZ 0.10490 -0.00697 -0.08461 -0.04904 0.00415 16 7 H 1S 0.07242 0.05043 -0.06544 0.16175 -0.08306 17 8 O 1S 0.47115 -0.14658 0.62439 -0.04718 0.05246 18 1PX 0.05741 0.03532 0.05463 0.16516 -0.14894 19 1PY -0.21074 0.05203 -0.08865 0.04793 -0.05394 20 1PZ -0.03237 -0.00505 -0.03469 -0.15663 0.10298 21 9 O 1S 0.47145 -0.14720 -0.62410 -0.04710 0.05159 22 1PX 0.05736 0.03525 -0.05465 0.16511 -0.14843 23 1PY 0.21086 -0.05209 -0.08852 -0.04760 0.05351 24 1PZ -0.03212 -0.00507 0.03464 -0.15670 0.10285 25 10 C 1S 0.05038 0.35478 0.01483 0.14105 0.38340 26 1PX -0.02396 -0.08926 -0.00888 -0.01446 0.01216 27 1PY -0.00887 -0.06376 0.01136 -0.03181 -0.09584 28 1PZ 0.01353 0.07420 0.00398 -0.03791 -0.02341 29 11 C 1S 0.05037 0.35477 -0.01522 0.14070 0.38581 30 1PX -0.02395 -0.08929 0.00894 -0.01434 0.01128 31 1PY 0.00884 0.06361 0.01130 0.03209 0.09417 32 1PZ 0.01354 0.07427 -0.00404 -0.03797 -0.02268 33 12 C 1S 0.07564 0.34940 -0.04572 -0.01455 0.04604 34 1PX -0.01824 0.03881 0.01511 0.02028 0.12754 35 1PY 0.02591 0.10885 0.00243 -0.00158 0.03219 36 1PZ 0.00112 0.00653 0.00276 -0.13295 -0.13717 37 13 C 1S 0.08107 0.32365 -0.02516 -0.30808 -0.28259 38 1PX -0.01142 0.03522 0.00478 0.00651 0.03108 39 1PY 0.01310 0.05005 0.01499 -0.05612 -0.05076 40 1PZ -0.02364 -0.07927 0.01051 -0.03808 -0.04107 41 14 C 1S 0.08109 0.32370 0.02486 -0.30772 -0.28483 42 1PX -0.01142 0.03523 -0.00485 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-0.00030 0.15704 6 3 H 1S -0.23984 -0.20495 0.00451 0.00024 0.25927 7 4 C 1S -0.07136 0.01615 0.04092 0.03956 -0.02162 8 1PX -0.05307 0.09278 0.14224 0.10788 -0.25449 9 1PY -0.25495 0.06619 0.09473 0.02874 0.18037 10 1PZ 0.25122 0.13367 -0.03149 -0.05773 0.20322 11 5 H 1S -0.26674 0.00216 0.09413 0.08618 -0.07212 12 6 C 1S -0.07135 0.01616 0.04088 -0.03969 -0.02171 13 1PX -0.05321 0.09277 0.14237 -0.10807 -0.25451 14 1PY 0.25456 -0.06641 -0.09470 0.02856 -0.18065 15 1PZ 0.25157 0.13349 -0.03175 0.05806 0.20303 16 7 H 1S -0.26671 0.00232 0.09428 -0.08643 -0.07229 17 8 O 1S -0.14365 -0.00051 0.12566 -0.02649 -0.15316 18 1PX 0.11171 0.23583 0.02281 -0.12728 0.31774 19 1PY -0.27364 0.06608 0.21333 -0.04291 -0.00371 20 1PZ 0.09800 0.21849 0.10837 0.11757 -0.29408 21 9 O 1S -0.14366 -0.00049 0.12566 0.02620 -0.15324 22 1PX 0.11166 0.23596 0.02279 0.12718 0.31767 23 1PY 0.27360 -0.06636 -0.21354 -0.04234 0.00436 24 1PZ 0.09837 0.21830 0.10820 -0.11810 -0.29423 25 10 C 1S -0.01419 0.02922 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-0.00124 -0.20871 7 4 C 1S 0.19178 0.03196 0.03623 -0.03556 -0.06843 8 1PX 0.17344 -0.05655 0.03746 0.02177 -0.08332 9 1PY 0.11863 0.02012 -0.06584 -0.00129 0.37859 10 1PZ -0.25301 -0.04565 -0.06045 0.03161 -0.18574 11 5 H 1S 0.31462 0.03717 0.01940 -0.02024 0.23036 12 6 C 1S -0.19174 0.03215 0.03609 0.03482 -0.06883 13 1PX -0.17343 -0.05637 0.03743 -0.02252 -0.08289 14 1PY 0.11831 -0.02014 0.06601 -0.00554 -0.37826 15 1PZ 0.25301 -0.04573 -0.06023 -0.03377 -0.18574 16 7 H 1S -0.31457 0.03729 0.01920 0.02290 0.22996 17 8 O 1S -0.08265 -0.00329 0.04423 0.01711 -0.12853 18 1PX -0.27876 0.12127 -0.04551 0.06747 -0.01456 19 1PY -0.12357 0.01072 0.06024 0.07454 -0.29064 20 1PZ 0.16018 0.06680 0.07993 0.10080 -0.06391 21 9 O 1S 0.08278 -0.00338 0.04439 -0.01856 -0.12832 22 1PX 0.27882 0.12115 -0.04534 -0.06786 -0.01380 23 1PY -0.12347 -0.01061 -0.06066 0.07804 0.28984 24 1PZ -0.16011 0.06690 0.07974 -0.10118 -0.06224 25 10 C 1S 0.05164 -0.00186 -0.00950 -0.01723 0.01889 26 1PX 0.03349 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-0.01931 8 1PX 0.00327 0.06745 0.17503 -0.23575 -0.05458 9 1PY 0.12783 0.02952 0.03187 -0.18090 -0.01832 10 1PZ -0.04942 -0.19026 0.06387 -0.23232 -0.04645 11 5 H 1S 0.08627 0.08723 0.01587 -0.03586 -0.01323 12 6 C 1S -0.01088 0.07846 0.00357 -0.01103 0.01935 13 1PX 0.00348 -0.06764 -0.17447 -0.23612 0.05489 14 1PY -0.12778 0.02949 0.03114 0.18124 -0.01877 15 1PZ -0.04965 0.18997 -0.06343 -0.23232 0.04650 16 7 H 1S 0.08627 -0.08721 -0.01567 -0.03606 0.01354 17 8 O 1S -0.02839 0.18118 0.06997 0.03583 -0.00049 18 1PX 0.00016 -0.24874 0.19530 -0.14972 -0.21354 19 1PY -0.07257 0.52877 0.26986 0.08547 -0.00764 20 1PZ 0.00804 -0.11908 0.37930 -0.16000 -0.27523 21 9 O 1S -0.02816 -0.18105 -0.07009 0.03585 0.00044 22 1PX 0.00012 0.24836 -0.19533 -0.15070 0.21385 23 1PY 0.07186 0.52851 0.27067 -0.08525 -0.00781 24 1PZ 0.00835 0.11978 -0.37870 -0.16148 0.27558 25 10 C 1S -0.04985 -0.01915 0.03620 0.03291 0.03490 26 1PX 0.14897 0.00553 -0.09608 0.12820 0.11444 27 1PY 0.27651 -0.00569 -0.00218 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35 1PY -0.05926 0.10391 0.02251 0.00494 0.31629 36 1PZ 0.00189 -0.01727 0.02736 0.12899 -0.00080 37 13 C 1S 0.06153 -0.02222 0.00170 0.08820 -0.12980 38 1PX 0.38341 0.04440 -0.01762 -0.08855 -0.04538 39 1PY -0.03414 0.00052 -0.01897 -0.01889 0.04130 40 1PZ 0.05113 0.01773 -0.00377 -0.06442 -0.09327 41 14 C 1S 0.06161 -0.02223 -0.00201 -0.08785 -0.12995 42 1PX 0.38348 0.04412 0.01793 0.08855 -0.04450 43 1PY 0.03427 -0.00020 -0.01897 -0.01881 -0.04119 44 1PZ 0.05072 0.01760 0.00397 0.06441 -0.09282 45 15 C 1S -0.17526 -0.02338 0.06672 0.33517 -0.16726 46 1PX -0.11669 0.00402 0.02391 0.12697 0.11221 47 1PY 0.05915 -0.10425 0.02113 0.00612 -0.31649 48 1PZ 0.00180 -0.01713 -0.02748 -0.12875 -0.00142 49 16 H 1S 0.11828 0.03704 0.01913 0.18663 0.22839 50 17 H 1S 0.11833 0.03733 -0.01860 -0.18691 0.22829 51 18 H 1S 0.06442 0.10188 0.06018 0.25909 0.41782 52 19 H 1S 0.30636 0.05280 -0.02874 -0.14707 0.08147 53 20 H 1S 0.30639 0.05238 0.02916 0.14672 0.08230 54 21 H 1S 0.06443 0.10269 -0.05884 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56 23 H 1S -0.23642 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12623 2 1PX -0.10619 0.96794 3 1PY -0.00009 -0.00001 0.68994 4 1PZ 0.08692 0.10467 -0.00023 1.00721 5 2 H 1S 0.56165 0.13662 -0.00057 0.78864 0.87620 6 3 H 1S 0.55887 -0.75233 0.00005 -0.28061 -0.05663 7 4 C 1S 0.02067 0.00151 0.04164 -0.00453 0.02511 8 1PX -0.02161 0.01413 0.04742 -0.01907 -0.03182 9 1PY 0.05148 0.02560 -0.01968 -0.02517 0.00861 10 1PZ 0.03391 -0.00019 -0.05644 -0.01096 0.02732 11 5 H 1S 0.04572 0.04740 0.07369 -0.03643 -0.00599 12 6 C 1S 0.02065 0.00152 -0.04164 -0.00458 0.02510 13 1PX -0.02159 0.01415 -0.04738 -0.01917 -0.03185 14 1PY -0.05153 -0.02559 -0.01981 0.02514 -0.00868 15 1PZ 0.03384 -0.00026 0.05642 -0.01085 0.02729 16 7 H 1S 0.04574 0.04746 -0.07364 -0.03656 -0.00597 17 8 O 1S 0.06170 0.11829 0.24046 -0.09795 0.00237 18 1PX -0.15779 -0.05795 -0.30156 0.13762 -0.05190 19 1PY -0.34095 -0.39649 -0.46036 0.32855 0.04116 20 1PZ 0.12836 0.13372 0.27978 -0.00432 -0.06855 21 9 O 1S 0.06169 0.11838 -0.24025 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1.85706 22 1PX 1.48816 23 1PY 1.39675 24 1PZ 1.68378 25 10 C 1S 1.10312 26 1PX 1.02342 27 1PY 1.00416 28 1PZ 1.07086 29 11 C 1S 1.10311 30 1PX 1.02336 31 1PY 1.00404 32 1PZ 1.07071 33 12 C 1S 1.12204 34 1PX 0.94927 35 1PY 1.04518 36 1PZ 0.96444 37 13 C 1S 1.08577 38 1PX 1.14043 39 1PY 0.99976 40 1PZ 1.03227 41 14 C 1S 1.08579 42 1PX 1.14048 43 1PY 0.99970 44 1PZ 1.03231 45 15 C 1S 1.12205 46 1PX 0.94908 47 1PY 1.04515 48 1PZ 0.96431 49 16 H 1S 0.85785 50 17 H 1S 0.85788 51 18 H 1S 0.87017 52 19 H 1S 0.85744 53 20 H 1S 0.85745 54 21 H 1S 0.87018 55 22 H 1S 0.86220 56 23 H 1S 0.86221 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.791319 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.876205 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871867 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.993077 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.823262 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.993176 7 H 0.000000 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0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.258223 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.258287 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.080593 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.857854 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.857878 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870171 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.857444 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.857452 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.870184 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.862200 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.862206 Mulliken charges: 1 1 C 0.208681 2 H 0.123795 3 H 0.128133 4 C 0.006923 5 H 0.176738 6 C 0.006824 7 H 0.176785 8 O -0.425912 9 O -0.425752 10 C -0.201569 11 C -0.201225 12 C -0.080932 13 C -0.258223 14 C -0.258287 15 C -0.080593 16 H 0.142146 17 H 0.142122 18 H 0.129829 19 H 0.142556 20 H 0.142548 21 H 0.129816 22 H 0.137800 23 H 0.137794 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.460609 4 C 0.183661 6 C 0.183609 8 O -0.425912 9 O -0.425752 10 C -0.059423 11 C -0.059103 12 C 0.048897 13 C 0.022128 14 C 0.022061 15 C 0.049223 APT charges: 1 1 C 0.403127 2 H 0.065694 3 H 0.102869 4 C 0.173238 5 H 0.143084 6 C 0.174201 7 H 0.142951 8 O -0.611509 9 O -0.612153 10 C -0.240339 11 C -0.239446 12 C -0.040716 13 C -0.258947 14 C -0.258939 15 C -0.040214 16 H 0.169003 17 H 0.168923 18 H 0.120336 19 H 0.127629 20 H 0.127648 21 H 0.120449 22 H 0.131494 23 H 0.131515 Sum of APT charges = -0.00010 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.571691 4 C 0.316322 6 C 0.317152 8 O -0.611509 9 O -0.612153 10 C -0.071336 11 C -0.070523 12 C 0.079621 13 C 0.000198 14 C 0.000202 15 C 0.080235 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0683 Y= -0.0008 Z= 0.2344 Tot= 0.2441 N-N= 3.833647075549D+02 E-N=-6.904633412596D+02 KE=-3.754908162998D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169893 -1.024694 2 O -1.083891 -1.115497 3 O -1.061944 -0.869008 4 O -0.971863 -0.974438 5 O -0.947494 -0.964115 6 O -0.943826 -0.982718 7 O -0.870951 -0.804198 8 O -0.805734 -0.745591 9 O -0.783591 -0.807154 10 O -0.764675 -0.793702 11 O -0.657738 -0.622417 12 O -0.646356 -0.619379 13 O -0.624527 -0.617296 14 O -0.599607 -0.643710 15 O -0.572016 -0.472083 16 O -0.570929 -0.540362 17 O -0.557998 -0.580327 18 O -0.524331 -0.499597 19 O -0.503393 -0.527381 20 O -0.500865 -0.465128 21 O -0.492306 -0.516496 22 O -0.489784 -0.350400 23 O -0.474269 -0.404886 24 O -0.463241 -0.468016 25 O -0.433048 -0.424576 26 O -0.424101 -0.433285 27 O -0.422740 -0.444426 28 O -0.392719 -0.386270 29 O -0.308203 -0.376309 30 O -0.301896 -0.301082 31 V 0.011611 -0.282780 32 V 0.014581 -0.299753 33 V 0.058987 -0.187661 34 V 0.079003 -0.152305 35 V 0.086244 -0.259066 36 V 0.109591 -0.133744 37 V 0.150533 -0.219133 38 V 0.153199 -0.229139 39 V 0.159001 -0.146281 40 V 0.166147 -0.167135 41 V 0.177835 -0.273427 42 V 0.179292 -0.222158 43 V 0.184522 -0.186232 44 V 0.185228 -0.246043 45 V 0.194154 -0.229577 46 V 0.202631 -0.265641 47 V 0.207603 -0.260449 48 V 0.208746 -0.242819 49 V 0.213935 -0.269466 50 V 0.217959 -0.266524 51 V 0.223411 -0.252213 52 V 0.230726 -0.264179 53 V 0.234487 -0.249908 54 V 0.237116 -0.260427 55 V 0.239255 -0.215165 56 V 0.239909 -0.249468 Total kinetic energy from orbitals=-3.754908162998D+01 Exact polarizability: 100.969 0.020 86.917 -7.324 0.004 62.031 Approx polarizability: 81.477 0.024 83.843 -10.188 0.012 46.271 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 --- -958.5542 -4.0390 -2.9945 -0.6409 -0.0070 0.7193 Low frequencies --- 3.1050 90.7864 112.0888 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 15.9794629 7.8525396 13.0152924 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 -- -958.5542 90.7864 112.0888 Red. masses -- 6.6468 4.4305 5.2228 Frc consts -- 3.5983 0.0215 0.0387 IR Inten -- 15.7483 0.2182 0.7048 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 0.00 0.18 0.00 0.00 -0.02 0.00 2 1 0.01 0.00 -0.01 0.00 0.32 0.00 0.00 -0.20 0.00 3 1 0.02 0.00 -0.01 0.00 0.13 0.00 0.00 0.05 0.00 4 6 0.26 0.14 0.19 0.05 -0.04 -0.06 0.05 0.11 0.10 5 1 -0.30 -0.13 -0.28 0.03 -0.16 -0.18 -0.21 0.12 -0.01 6 6 0.26 -0.14 0.19 -0.05 -0.04 0.06 -0.05 0.11 -0.10 7 1 -0.30 0.13 -0.28 -0.03 -0.16 0.18 0.21 0.12 0.01 8 8 0.00 -0.01 -0.01 0.01 0.09 -0.17 0.03 0.03 0.18 9 8 0.00 0.01 -0.01 -0.01 0.09 0.17 -0.03 0.03 -0.18 10 6 0.04 -0.11 -0.05 -0.08 0.07 0.02 -0.09 -0.06 -0.09 11 6 0.04 0.11 -0.05 0.08 0.07 -0.02 0.09 -0.06 0.09 12 6 -0.31 0.07 -0.12 0.20 -0.07 -0.01 0.23 -0.09 0.19 13 6 0.01 0.00 0.02 0.08 -0.15 -0.02 0.00 0.01 0.06 14 6 0.01 0.00 0.02 -0.08 -0.15 0.02 0.00 0.01 -0.06 15 6 -0.31 -0.07 -0.12 -0.20 -0.07 0.01 -0.23 -0.09 -0.19 16 1 0.15 0.05 0.16 -0.13 0.17 0.05 -0.15 -0.07 -0.14 17 1 0.15 -0.05 0.16 0.13 0.17 -0.05 0.15 -0.07 0.14 18 1 -0.01 0.02 -0.02 0.29 -0.07 -0.07 0.23 -0.09 0.21 19 1 0.01 0.01 0.07 0.10 -0.26 -0.08 -0.06 0.03 -0.09 20 1 0.01 -0.01 0.07 -0.10 -0.26 0.08 0.06 0.03 0.09 21 1 -0.01 -0.02 -0.02 -0.29 -0.07 0.07 -0.23 -0.09 -0.21 22 1 0.04 0.02 -0.04 -0.07 -0.10 -0.01 0.15 0.07 -0.23 23 1 0.04 -0.02 -0.04 0.07 -0.10 0.01 -0.15 0.07 0.23 4 5 6 A A A Frequencies -- 166.4942 207.8643 214.4375 Red. masses -- 2.4622 4.3833 1.9855 Frc consts -- 0.0402 0.1116 0.0538 IR Inten -- 8.9314 9.8919 0.0544 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 0.20 0.01 0.00 0.01 0.00 0.01 0.00 2 1 0.65 0.00 0.15 -0.27 0.00 0.05 0.00 0.01 0.00 3 1 0.09 0.00 0.61 0.09 0.00 -0.25 0.00 0.06 0.00 4 6 0.00 0.00 -0.07 -0.02 0.00 -0.04 0.02 -0.08 -0.01 5 1 -0.01 0.00 -0.07 -0.09 0.01 -0.05 0.04 -0.11 -0.03 6 6 0.00 0.00 -0.07 -0.02 0.00 -0.04 -0.02 -0.08 0.01 7 1 -0.01 0.00 -0.07 -0.09 -0.01 -0.05 -0.04 -0.11 0.03 8 8 0.01 0.00 -0.07 0.15 0.01 0.19 0.06 -0.02 0.00 9 8 0.01 0.00 -0.07 0.15 -0.01 0.19 -0.06 -0.02 0.00 10 6 -0.01 0.00 0.04 0.07 0.00 0.03 -0.03 0.06 -0.02 11 6 -0.01 0.00 0.04 0.07 0.00 0.03 0.03 0.06 0.02 12 6 -0.04 0.00 0.00 -0.01 0.00 -0.08 0.01 0.03 -0.01 13 6 -0.08 0.00 -0.01 -0.20 0.00 -0.13 -0.15 0.01 -0.05 14 6 -0.08 0.00 -0.01 -0.20 0.00 -0.13 0.15 0.01 0.05 15 6 -0.04 0.00 0.00 -0.01 0.00 -0.08 -0.01 0.03 0.01 16 1 0.02 0.00 0.06 0.17 0.00 0.11 -0.08 0.07 -0.06 17 1 0.02 0.00 0.06 0.17 0.00 0.11 0.08 0.07 0.06 18 1 -0.05 0.00 -0.01 0.01 0.00 -0.10 0.10 0.02 -0.01 19 1 -0.07 -0.02 -0.02 -0.24 -0.01 -0.27 -0.30 0.17 -0.29 20 1 -0.07 0.02 -0.02 -0.24 0.01 -0.27 0.30 0.17 0.29 21 1 -0.05 0.00 -0.01 0.01 0.00 -0.10 -0.10 0.02 0.01 22 1 -0.08 -0.01 0.00 -0.32 0.00 -0.03 0.41 -0.19 -0.09 23 1 -0.08 0.01 0.00 -0.32 0.00 -0.03 -0.41 -0.19 0.09 7 8 9 A A A Frequencies -- 226.7652 258.3464 357.7851 Red. masses -- 4.7366 4.7860 2.7922 Frc consts -- 0.1435 0.1882 0.2106 IR Inten -- 0.4110 0.8410 1.8038 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.00 0.10 0.00 -0.09 -0.01 0.00 -0.02 2 1 0.00 -0.08 0.00 -0.09 0.00 -0.07 -0.08 0.00 -0.01 3 1 0.00 0.31 0.00 0.16 0.00 -0.28 0.01 0.00 -0.09 4 6 0.07 -0.16 -0.01 0.05 0.00 -0.12 -0.11 -0.01 -0.13 5 1 0.11 -0.22 -0.06 0.02 0.00 -0.13 -0.13 0.00 -0.13 6 6 -0.07 -0.16 0.01 0.05 0.00 -0.12 -0.11 0.01 -0.13 7 1 -0.11 -0.22 0.06 0.02 0.00 -0.13 -0.13 0.00 -0.13 8 8 0.25 -0.02 0.13 0.19 0.01 0.04 0.02 0.01 0.03 9 8 -0.25 -0.02 -0.13 0.19 -0.01 0.04 0.02 -0.01 0.03 10 6 0.01 0.07 0.03 -0.24 0.00 -0.07 0.06 0.00 0.13 11 6 -0.01 0.07 -0.03 -0.24 0.00 -0.07 0.06 0.00 0.13 12 6 0.01 0.04 -0.02 -0.09 -0.01 0.09 -0.11 0.02 -0.05 13 6 0.12 0.04 0.02 0.01 0.00 0.11 0.11 0.00 0.02 14 6 -0.12 0.04 -0.02 0.01 0.00 0.11 0.11 0.00 0.02 15 6 -0.01 0.04 0.02 -0.09 0.01 0.09 -0.11 -0.02 -0.05 16 1 0.04 0.09 0.07 -0.40 -0.01 -0.21 0.18 0.00 0.23 17 1 -0.04 0.09 -0.07 -0.40 0.01 -0.21 0.18 0.00 0.23 18 1 0.04 0.04 0.00 -0.11 -0.01 0.12 -0.26 0.05 -0.14 19 1 0.22 -0.09 0.19 0.02 0.01 0.17 0.19 0.00 0.24 20 1 -0.22 -0.09 -0.19 0.02 -0.01 0.17 0.19 0.00 0.24 21 1 -0.04 0.04 0.00 -0.11 0.01 0.12 -0.26 -0.05 -0.14 22 1 -0.31 0.18 0.09 0.06 0.00 0.06 0.30 -0.01 -0.15 23 1 0.31 0.18 -0.09 0.06 0.00 0.06 0.30 0.01 -0.15 10 11 12 A A A Frequencies -- 452.5254 517.8361 558.1524 Red. masses -- 2.6270 4.4205 4.9164 Frc consts -- 0.3170 0.6984 0.9024 IR Inten -- 1.7750 0.6684 0.0527 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 3 1 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 4 6 0.10 -0.01 0.08 -0.12 0.01 -0.13 0.23 0.00 0.22 5 1 0.04 -0.02 0.03 -0.16 -0.03 -0.16 0.25 0.05 0.24 6 6 -0.10 -0.01 -0.08 0.12 0.01 0.13 -0.23 0.00 -0.22 7 1 -0.04 -0.02 -0.03 0.16 -0.03 0.16 -0.25 0.05 -0.24 8 8 -0.02 -0.02 -0.03 0.01 0.01 0.04 -0.02 -0.04 -0.08 9 8 0.02 -0.02 0.03 -0.01 0.01 -0.04 0.02 -0.04 0.08 10 6 0.14 0.00 0.15 0.16 0.13 -0.04 0.03 0.11 -0.16 11 6 -0.14 0.00 -0.15 -0.16 0.13 0.04 -0.03 0.11 0.15 12 6 0.08 -0.02 0.04 -0.04 0.03 0.13 -0.08 0.05 0.05 13 6 0.00 0.05 -0.01 -0.04 -0.17 0.17 -0.02 -0.09 0.10 14 6 0.00 0.05 0.01 0.05 -0.17 -0.17 0.02 -0.09 -0.09 15 6 -0.08 -0.02 -0.04 0.04 0.03 -0.13 0.08 0.04 -0.05 16 1 0.42 0.06 0.43 0.37 0.06 0.10 -0.07 0.00 -0.30 17 1 -0.42 0.06 -0.43 -0.37 0.06 -0.10 0.07 0.00 0.30 18 1 0.03 -0.01 0.07 0.09 0.01 0.01 -0.11 0.07 -0.11 19 1 -0.06 0.08 -0.13 -0.06 -0.13 0.17 0.04 -0.10 0.24 20 1 0.06 0.08 0.13 0.06 -0.12 -0.17 -0.04 -0.10 -0.24 21 1 -0.03 -0.01 -0.07 -0.09 0.01 -0.01 0.11 0.07 0.11 22 1 0.12 0.05 -0.10 0.11 -0.14 -0.23 -0.10 -0.05 -0.01 23 1 -0.12 0.05 0.10 -0.10 -0.14 0.23 0.10 -0.05 0.01 13 14 15 A A A Frequencies -- 571.8129 696.3153 770.5548 Red. masses -- 5.9355 6.8908 5.6678 Frc consts -- 1.1434 1.9685 1.9828 IR Inten -- 1.9472 0.6838 4.7966 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.22 0.00 -0.18 0.00 -0.17 0.00 2 1 -0.02 0.00 0.01 0.36 0.00 -0.21 0.00 0.09 0.00 3 1 -0.02 0.00 0.01 0.24 0.00 -0.19 0.00 0.13 0.00 4 6 -0.07 0.00 -0.09 -0.14 0.02 0.14 0.12 0.25 -0.17 5 1 -0.11 0.02 -0.08 0.17 -0.31 -0.08 0.14 0.26 -0.15 6 6 -0.07 0.00 -0.09 -0.14 -0.02 0.14 -0.12 0.25 0.17 7 1 -0.11 -0.03 -0.08 0.17 0.31 -0.08 -0.15 0.27 0.15 8 8 -0.01 0.00 0.01 -0.01 0.37 0.00 0.16 -0.15 -0.10 9 8 -0.01 0.01 0.01 -0.01 -0.37 0.00 -0.16 -0.15 0.10 10 6 0.15 -0.03 -0.16 0.01 0.00 -0.01 -0.06 -0.04 0.03 11 6 0.15 0.02 -0.16 0.01 0.00 -0.01 0.06 -0.04 -0.03 12 6 0.03 0.35 0.03 0.00 0.02 -0.01 0.04 0.07 0.02 13 6 -0.05 0.04 0.19 -0.02 0.00 -0.01 0.02 -0.02 0.03 14 6 -0.05 -0.04 0.19 -0.02 0.00 -0.01 -0.01 -0.02 -0.03 15 6 0.03 -0.35 0.03 0.00 -0.02 -0.01 -0.04 0.07 -0.02 16 1 0.00 0.19 -0.10 0.01 0.01 0.00 0.00 -0.03 0.08 17 1 0.00 -0.19 -0.11 0.01 -0.01 0.00 0.00 -0.03 -0.08 18 1 -0.02 0.33 0.04 -0.05 0.03 -0.04 -0.31 0.13 -0.18 19 1 -0.09 -0.05 -0.02 0.02 -0.05 0.04 -0.02 -0.03 -0.08 20 1 -0.09 0.05 -0.02 0.02 0.05 0.04 0.02 -0.04 0.07 21 1 -0.02 -0.33 0.04 -0.05 -0.03 -0.04 0.31 0.13 0.18 22 1 -0.16 0.12 0.20 0.03 -0.03 -0.03 0.09 -0.04 -0.11 23 1 -0.17 -0.12 0.20 0.03 0.03 -0.03 -0.10 -0.05 0.12 16 17 18 A A A Frequencies -- 772.0551 792.3923 829.4162 Red. masses -- 1.2637 1.1542 2.3437 Frc consts -- 0.4438 0.4270 0.9499 IR Inten -- 8.8264 63.8626 11.0594 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 0.04 0.00 2 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 3 1 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.05 0.00 4 6 -0.02 0.02 -0.03 0.02 -0.02 0.03 -0.07 -0.07 0.05 5 1 -0.22 -0.09 -0.20 0.11 0.01 0.08 0.25 0.10 0.32 6 6 -0.02 -0.02 -0.03 0.02 0.02 0.03 0.07 -0.07 -0.05 7 1 -0.22 0.08 -0.20 0.11 -0.01 0.08 -0.25 0.10 -0.32 8 8 -0.01 0.02 0.01 0.00 0.00 0.00 -0.01 0.02 0.01 9 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 10 6 -0.01 -0.01 0.01 0.03 0.01 0.05 -0.10 -0.07 0.06 11 6 -0.01 0.01 0.01 0.03 -0.01 0.05 0.10 -0.07 -0.06 12 6 0.00 -0.04 0.01 -0.02 0.02 -0.02 0.03 0.12 0.02 13 6 0.09 0.00 0.02 0.02 -0.01 -0.01 0.03 -0.04 0.10 14 6 0.09 0.00 0.02 0.02 0.01 -0.01 -0.03 -0.04 -0.10 15 6 0.00 0.04 0.01 -0.02 -0.02 -0.02 -0.03 0.12 -0.02 16 1 0.07 -0.01 0.07 -0.33 -0.05 -0.30 0.02 -0.03 0.16 17 1 0.07 0.01 0.07 -0.33 0.05 -0.30 -0.02 -0.03 -0.16 18 1 0.06 -0.05 0.04 -0.39 0.09 -0.24 -0.30 0.17 -0.13 19 1 -0.15 0.24 -0.31 -0.06 0.09 -0.12 -0.04 -0.05 -0.09 20 1 -0.15 -0.24 -0.31 -0.06 -0.09 -0.12 0.04 -0.05 0.09 21 1 0.06 0.05 0.04 -0.39 -0.09 -0.24 0.30 0.17 0.13 22 1 -0.30 0.25 0.23 -0.11 0.09 0.06 0.16 -0.05 -0.24 23 1 -0.30 -0.25 0.22 -0.11 -0.09 0.06 -0.16 -0.05 0.24 19 20 21 A A A Frequencies -- 858.8623 860.6663 933.2616 Red. masses -- 1.3209 1.1755 1.7247 Frc consts -- 0.5741 0.5130 0.8851 IR Inten -- 20.4505 19.5258 3.0778 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.03 0.00 2 1 0.00 -0.04 0.00 0.02 0.00 0.00 0.00 0.02 0.00 3 1 0.00 -0.08 0.00 0.01 0.01 0.00 0.00 0.03 0.00 4 6 0.06 -0.01 0.02 -0.01 -0.02 0.01 -0.02 -0.02 -0.01 5 1 -0.38 -0.26 -0.37 0.40 0.19 0.36 -0.06 0.01 0.01 6 6 -0.06 0.00 -0.02 0.01 0.02 0.02 0.02 -0.02 0.01 7 1 0.45 -0.29 0.44 0.32 -0.14 0.28 0.05 0.02 -0.01 8 8 -0.03 0.01 0.02 0.01 0.00 0.00 0.00 -0.01 0.00 9 8 0.03 0.01 -0.02 0.01 0.00 0.00 0.00 -0.01 0.00 10 6 -0.04 -0.03 0.01 -0.05 0.01 -0.04 -0.01 0.04 -0.12 11 6 0.03 -0.03 -0.02 -0.05 -0.01 -0.03 0.01 0.04 0.12 12 6 -0.01 0.07 -0.01 -0.03 0.02 -0.01 0.01 -0.08 0.01 13 6 0.00 -0.02 0.01 0.03 0.02 0.00 0.06 0.03 -0.04 14 6 0.01 -0.02 -0.01 0.03 -0.01 0.00 -0.06 0.03 0.05 15 6 0.01 0.07 0.00 -0.03 -0.03 -0.02 -0.01 -0.08 0.00 16 1 0.04 -0.03 0.08 0.27 0.06 0.27 0.31 0.08 0.19 17 1 0.01 -0.05 -0.02 0.28 -0.05 0.28 -0.30 0.08 -0.18 18 1 -0.21 0.10 -0.09 -0.14 0.03 -0.02 -0.44 0.02 -0.30 19 1 0.00 -0.02 0.00 -0.05 0.12 -0.09 -0.01 0.06 -0.20 20 1 -0.01 -0.05 -0.01 -0.05 -0.11 -0.08 0.01 0.06 0.20 21 1 0.18 0.09 0.08 -0.18 -0.05 -0.03 0.43 0.02 0.30 22 1 0.00 -0.04 0.01 -0.08 0.14 0.02 0.07 0.04 -0.07 23 1 -0.01 -0.07 -0.01 -0.08 -0.13 0.02 -0.07 0.05 0.07 22 23 24 A A A Frequencies -- 945.8763 957.8719 978.2547 Red. masses -- 1.4046 1.4637 2.1232 Frc consts -- 0.7404 0.7912 1.1971 IR Inten -- 0.1640 1.4312 45.9832 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.23 0.00 2 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.07 0.00 3 1 -0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.56 0.00 4 6 0.01 -0.01 0.02 0.00 0.01 0.01 -0.03 0.01 0.03 5 1 -0.13 -0.18 -0.19 0.02 0.03 0.03 -0.43 0.29 0.14 6 6 0.01 0.01 0.02 0.00 0.01 -0.01 0.03 0.01 -0.03 7 1 -0.13 0.18 -0.19 -0.02 0.03 -0.03 0.43 0.29 -0.14 8 8 0.01 -0.01 -0.01 0.01 0.00 -0.01 -0.01 -0.13 -0.01 9 8 0.01 0.01 -0.01 -0.01 0.00 0.01 0.01 -0.13 0.01 10 6 -0.02 0.01 -0.06 -0.10 -0.03 -0.07 0.01 0.00 0.01 11 6 -0.02 -0.01 -0.06 0.10 -0.03 0.07 -0.01 0.00 -0.01 12 6 0.06 -0.05 0.01 -0.01 0.04 0.00 0.00 0.01 0.00 13 6 -0.03 -0.05 0.05 -0.06 -0.01 -0.02 0.00 -0.01 -0.01 14 6 -0.03 0.05 0.05 0.06 -0.01 0.02 0.00 0.00 0.01 15 6 0.06 0.05 0.01 0.01 0.04 0.00 0.00 0.01 0.00 16 1 0.24 0.01 0.15 0.40 0.01 0.38 -0.03 -0.02 -0.04 17 1 0.25 -0.01 0.16 -0.40 0.01 -0.38 0.03 -0.02 0.04 18 1 -0.41 0.05 -0.32 0.26 -0.02 0.14 0.05 0.00 0.05 19 1 0.02 -0.15 0.05 0.03 -0.04 0.18 0.00 -0.02 0.00 20 1 0.02 0.15 0.05 -0.03 -0.04 -0.18 0.00 -0.02 0.00 21 1 -0.41 -0.05 -0.32 -0.26 -0.02 -0.14 -0.05 0.00 -0.05 22 1 0.01 -0.08 0.08 -0.13 -0.03 0.18 -0.03 -0.02 0.03 23 1 0.01 0.08 0.07 0.13 -0.03 -0.18 0.03 -0.02 -0.03 25 26 27 A A A Frequencies -- 986.9338 1000.9950 1008.2555 Red. masses -- 1.4889 2.3667 1.6368 Frc consts -- 0.8545 1.3972 0.9804 IR Inten -- 1.2129 10.6418 2.0305 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 -0.14 -0.03 0.00 0.03 0.00 0.01 0.00 2 1 0.66 0.00 -0.18 -0.06 0.00 0.03 0.00 0.01 0.00 3 1 -0.32 0.00 0.62 -0.02 0.00 0.00 0.00 0.01 0.00 4 6 0.01 0.00 0.00 0.01 -0.01 0.03 -0.01 -0.01 0.00 5 1 -0.01 0.01 0.00 -0.09 -0.26 -0.24 -0.01 0.02 0.02 6 6 0.01 0.00 0.00 0.01 0.01 0.03 0.01 -0.01 0.00 7 1 -0.01 -0.01 0.00 -0.09 0.26 -0.24 0.01 0.01 -0.02 8 8 0.03 0.00 0.04 0.01 -0.01 -0.02 0.00 0.00 0.00 9 8 0.03 0.00 0.04 0.01 0.01 -0.02 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.04 0.02 0.01 -0.02 0.02 0.05 11 6 0.00 0.00 0.00 -0.04 -0.02 0.01 0.02 0.02 -0.05 12 6 0.00 0.00 0.00 0.02 0.07 0.09 0.06 -0.07 0.01 13 6 0.00 0.00 0.00 0.03 0.16 -0.13 -0.13 0.01 0.04 14 6 0.00 0.00 0.00 0.03 -0.16 -0.13 0.13 0.01 -0.04 15 6 0.00 0.00 0.00 0.02 -0.07 0.09 -0.06 -0.07 -0.01 16 1 0.00 0.00 0.00 0.01 0.13 0.15 -0.15 0.20 0.07 17 1 0.00 0.00 0.00 0.01 -0.13 0.14 0.15 0.20 -0.07 18 1 0.00 0.00 0.01 -0.33 0.11 0.24 -0.28 0.02 -0.25 19 1 0.00 0.01 0.00 0.03 0.13 -0.08 -0.01 0.13 0.43 20 1 0.00 -0.01 0.00 0.03 -0.13 -0.09 0.00 0.13 -0.43 21 1 0.00 0.00 0.01 -0.33 -0.11 0.25 0.28 0.02 0.25 22 1 0.01 -0.01 -0.01 0.04 -0.24 -0.05 -0.15 0.12 0.14 23 1 0.01 0.01 -0.01 0.04 0.24 -0.05 0.15 0.12 -0.14 28 29 30 A A A Frequencies -- 1029.7512 1045.1273 1052.9468 Red. masses -- 1.0697 1.8263 2.1236 Frc consts -- 0.6683 1.1753 1.3872 IR Inten -- 0.3666 41.2195 14.0587 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.17 0.00 -0.14 0.00 -0.04 0.00 2 1 0.00 0.77 0.00 0.16 0.00 -0.11 0.00 -0.05 0.00 3 1 0.00 -0.62 0.00 0.14 0.00 -0.13 0.00 0.09 0.00 4 6 -0.01 0.00 0.02 0.00 0.03 0.01 -0.05 -0.02 0.01 5 1 -0.07 0.06 0.05 -0.41 0.40 0.22 0.05 0.01 0.06 6 6 0.01 0.00 -0.02 0.00 -0.03 0.01 0.05 -0.01 -0.01 7 1 0.07 0.06 -0.05 -0.41 -0.40 0.21 -0.05 0.01 -0.06 8 8 0.02 -0.02 0.02 -0.06 -0.05 0.04 0.02 0.02 -0.02 9 8 -0.02 -0.02 -0.02 -0.06 0.05 0.04 -0.02 0.02 0.02 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 12 6 0.00 0.01 0.01 0.02 0.00 0.03 0.08 0.08 0.11 13 6 0.00 0.00 -0.01 0.00 0.02 -0.02 -0.04 -0.02 -0.13 14 6 0.00 0.00 0.01 0.00 -0.02 -0.02 0.04 -0.01 0.13 15 6 0.00 0.01 -0.01 0.02 0.00 0.03 -0.08 0.08 -0.11 16 1 0.00 -0.02 -0.01 0.02 0.02 0.03 0.08 -0.30 -0.21 17 1 0.00 -0.02 0.01 0.02 -0.02 0.03 -0.08 -0.30 0.21 18 1 -0.01 0.01 0.01 -0.16 0.03 -0.01 -0.23 0.12 -0.05 19 1 0.01 -0.02 0.00 0.02 -0.03 -0.03 0.08 -0.25 -0.04 20 1 -0.01 -0.02 0.00 0.02 0.03 -0.03 -0.08 -0.26 0.04 21 1 0.01 0.01 -0.01 -0.16 -0.03 -0.01 0.23 0.12 0.05 22 1 -0.01 0.00 0.02 -0.01 -0.14 0.06 -0.18 -0.13 0.32 23 1 0.01 0.00 -0.02 -0.01 0.14 0.06 0.18 -0.13 -0.33 31 32 33 A A A Frequencies -- 1068.6132 1086.3530 1108.8388 Red. masses -- 4.2550 3.3641 1.4945 Frc consts -- 2.8628 2.3392 1.0826 IR Inten -- 1.8402 31.0048 2.3771 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.22 0.00 -0.12 0.00 0.11 0.00 0.00 0.00 2 1 0.00 -0.22 0.00 -0.21 0.00 0.10 -0.03 0.00 0.01 3 1 0.00 -0.36 0.00 -0.12 0.00 0.16 -0.01 0.00 0.02 4 6 0.16 -0.03 -0.21 0.15 0.04 -0.14 0.03 0.00 -0.01 5 1 0.48 0.09 0.10 -0.02 0.38 0.12 -0.06 0.04 -0.01 6 6 -0.16 -0.03 0.21 0.15 -0.04 -0.15 0.03 0.00 -0.01 7 1 -0.48 0.09 -0.10 -0.02 -0.38 0.12 -0.06 -0.04 -0.01 8 8 -0.14 -0.05 0.12 -0.07 0.17 0.04 -0.02 0.02 0.01 9 8 0.14 -0.05 -0.12 -0.07 -0.17 0.04 -0.02 -0.02 0.01 10 6 0.00 -0.01 0.00 0.01 -0.01 -0.01 0.06 0.06 -0.04 11 6 0.00 -0.01 0.00 0.01 0.01 -0.01 0.06 -0.06 -0.04 12 6 0.02 0.03 0.02 0.00 -0.03 0.03 0.01 -0.07 -0.02 13 6 -0.02 0.00 -0.03 0.01 0.01 -0.01 -0.05 0.05 0.04 14 6 0.02 0.00 0.03 0.01 -0.01 -0.01 -0.05 -0.05 0.04 15 6 -0.02 0.03 -0.02 0.00 0.03 0.03 0.01 0.07 -0.02 16 1 0.03 -0.08 -0.03 0.01 0.01 0.00 0.04 0.01 -0.09 17 1 -0.03 -0.08 0.03 0.01 -0.01 0.00 0.04 -0.01 -0.09 18 1 -0.04 0.04 -0.04 -0.16 0.00 0.02 -0.22 -0.05 0.27 19 1 0.02 -0.06 0.01 0.04 -0.16 -0.11 -0.07 0.35 0.31 20 1 -0.02 -0.06 -0.01 0.04 0.16 -0.11 -0.07 -0.35 0.31 21 1 0.04 0.04 0.04 -0.17 0.00 0.02 -0.22 0.05 0.27 22 1 -0.04 -0.03 0.08 -0.02 -0.31 0.18 0.03 0.28 -0.19 23 1 0.04 -0.03 -0.08 -0.02 0.31 0.18 0.03 -0.28 -0.19 34 35 36 A A A Frequencies -- 1142.5841 1143.5585 1168.5980 Red. masses -- 1.1135 1.4773 2.0620 Frc consts -- 0.8565 1.1382 1.6591 IR Inten -- 1.0333 15.2677 119.1456 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.11 0.00 -0.09 2 1 0.00 0.00 0.00 -0.04 0.00 0.01 -0.04 0.00 -0.03 3 1 0.00 -0.01 0.00 -0.01 0.00 0.03 0.03 0.00 0.05 4 6 0.00 0.00 0.00 0.05 0.00 -0.01 0.05 0.00 -0.06 5 1 0.00 0.02 0.02 -0.16 0.06 -0.02 0.44 -0.33 -0.20 6 6 0.00 0.00 0.00 0.05 0.00 -0.01 0.05 0.00 -0.06 7 1 0.00 0.02 -0.02 -0.16 -0.06 -0.02 0.44 0.33 -0.20 8 8 0.00 0.00 0.00 -0.02 0.03 0.01 -0.11 -0.04 0.09 9 8 0.00 0.00 0.00 -0.02 -0.03 0.01 -0.11 0.04 0.09 10 6 0.00 0.00 0.00 -0.05 -0.04 0.02 0.02 0.01 -0.01 11 6 0.00 0.00 0.00 -0.05 0.04 0.02 0.02 -0.01 -0.01 12 6 0.01 0.00 0.02 0.05 0.06 0.06 -0.01 -0.01 0.02 13 6 0.07 0.00 0.01 -0.01 -0.04 -0.05 0.01 -0.03 -0.01 14 6 -0.07 0.00 -0.01 -0.01 0.04 -0.05 0.01 0.03 -0.01 15 6 -0.01 0.00 -0.02 0.05 -0.06 0.06 -0.01 0.01 0.02 16 1 -0.01 0.02 0.01 -0.06 0.11 0.12 -0.13 0.29 0.08 17 1 0.01 0.02 -0.01 -0.06 -0.11 0.12 -0.13 -0.30 0.08 18 1 -0.05 0.00 0.09 0.13 0.07 -0.36 0.03 -0.02 -0.02 19 1 -0.07 0.41 0.13 -0.05 0.22 0.13 -0.01 0.02 0.02 20 1 0.07 0.41 -0.13 -0.05 -0.22 0.13 -0.01 -0.02 0.02 21 1 0.05 0.00 -0.09 0.13 -0.07 -0.36 0.03 0.02 -0.02 22 1 -0.01 -0.50 0.19 0.11 0.33 -0.29 -0.01 -0.04 0.03 23 1 0.01 -0.50 -0.20 0.11 -0.33 -0.29 -0.01 0.04 0.03 37 38 39 A A A Frequencies -- 1173.5936 1189.7227 1192.1869 Red. masses -- 1.3193 1.0305 1.3216 Frc consts -- 1.0706 0.8593 1.1068 IR Inten -- 54.3527 0.2381 0.7288 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 0.00 0.00 0.00 0.00 0.03 0.00 2 1 0.02 0.00 0.01 0.00 -0.02 0.00 0.00 0.38 0.00 3 1 -0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 0.38 0.00 4 6 -0.03 0.01 0.02 0.00 0.00 0.00 -0.05 0.06 0.04 5 1 -0.10 0.10 0.08 0.01 0.01 0.01 0.38 -0.39 -0.22 6 6 -0.03 -0.01 0.02 0.00 0.00 0.00 0.05 0.06 -0.04 7 1 -0.10 -0.10 0.08 -0.01 0.01 -0.01 -0.38 -0.39 0.22 8 8 0.04 0.01 -0.03 0.00 0.00 0.00 -0.03 -0.05 0.03 9 8 0.04 -0.01 -0.03 0.00 0.00 0.00 0.03 -0.05 -0.03 10 6 0.04 0.04 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 11 6 0.04 -0.04 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 12 6 -0.02 -0.03 0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 13 6 0.01 -0.05 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 14 6 0.01 0.05 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 15 6 -0.02 0.03 0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 16 1 -0.25 0.60 0.17 -0.13 0.31 0.11 0.00 0.00 0.00 17 1 -0.25 -0.60 0.17 0.13 0.31 -0.11 0.00 0.00 0.00 18 1 0.00 -0.04 0.04 -0.30 -0.01 0.49 -0.01 0.00 0.02 19 1 0.00 0.01 0.02 0.04 -0.18 -0.06 -0.01 0.01 0.00 20 1 0.00 -0.01 0.02 -0.04 -0.18 0.06 0.01 0.01 0.00 21 1 0.00 0.04 0.04 0.30 -0.01 -0.49 0.01 0.00 -0.02 22 1 -0.03 -0.06 0.07 0.00 -0.05 0.03 -0.02 -0.01 0.01 23 1 -0.03 0.06 0.07 0.00 -0.05 -0.03 0.02 -0.01 -0.01 40 41 42 A A A Frequencies -- 1201.3725 1271.8124 1282.0731 Red. masses -- 1.0818 1.1163 1.3941 Frc consts -- 0.9199 1.0638 1.3501 IR Inten -- 8.0508 15.4769 2.9642 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 -0.04 0.00 0.03 2 1 0.01 0.00 0.00 0.00 -0.06 0.00 0.39 0.00 -0.03 3 1 0.00 0.00 -0.01 0.00 -0.06 0.00 0.10 0.00 -0.38 4 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 5 1 -0.06 -0.01 -0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 6 6 0.02 0.01 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 7 1 -0.06 0.01 -0.02 0.00 0.00 0.00 0.01 0.01 -0.01 8 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 9 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 10 6 -0.01 0.03 0.02 0.00 0.00 0.00 -0.01 0.00 0.01 11 6 -0.01 -0.03 0.02 0.00 0.00 0.00 -0.01 0.00 0.01 12 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 -0.02 -0.02 13 6 0.00 -0.04 0.01 -0.02 -0.03 0.06 0.00 0.12 0.01 14 6 0.00 0.04 0.01 0.02 -0.03 -0.06 0.00 -0.12 0.01 15 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.02 -0.02 16 1 -0.02 0.05 0.03 0.00 0.00 0.00 -0.06 0.11 0.04 17 1 -0.02 -0.05 0.03 0.00 0.00 0.00 -0.06 -0.11 0.04 18 1 -0.14 0.00 0.28 -0.02 0.00 0.04 0.08 -0.01 -0.20 19 1 0.04 -0.37 -0.29 -0.24 0.19 -0.41 0.19 -0.29 0.17 20 1 0.04 0.37 -0.29 0.24 0.19 0.41 0.19 0.29 0.17 21 1 -0.14 0.00 0.28 0.02 0.00 -0.04 0.08 0.01 -0.20 22 1 0.11 0.32 -0.23 -0.38 0.18 0.23 -0.23 0.24 0.08 23 1 0.11 -0.32 -0.23 0.38 0.18 -0.23 -0.23 -0.24 0.08 43 44 45 A A A Frequencies -- 1284.7862 1287.6783 1301.6512 Red. masses -- 1.5424 1.1830 1.5577 Frc consts -- 1.5001 1.1557 1.5550 IR Inten -- 5.2089 36.3830 5.4458 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.05 -0.03 0.00 0.03 0.00 -0.14 0.00 2 1 0.57 0.00 -0.04 0.37 0.00 -0.02 0.00 0.61 0.00 3 1 0.15 0.00 -0.56 0.10 0.00 -0.36 0.00 0.64 0.00 4 6 0.01 0.01 -0.01 0.01 0.00 -0.01 0.06 -0.05 -0.05 5 1 0.03 -0.01 -0.02 0.02 -0.01 -0.01 -0.11 0.15 0.09 6 6 0.01 -0.01 -0.01 0.01 0.00 -0.01 -0.06 -0.05 0.05 7 1 0.03 0.01 -0.02 0.02 0.01 -0.01 0.11 0.15 -0.09 8 8 -0.01 -0.01 0.01 -0.01 0.00 0.01 -0.05 0.04 0.03 9 8 -0.01 0.01 0.01 -0.01 0.00 0.01 0.05 0.04 -0.03 10 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.02 -0.01 11 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.01 12 6 -0.01 0.03 0.04 0.00 -0.02 -0.02 -0.01 0.01 0.02 13 6 0.01 -0.12 -0.06 -0.02 0.04 0.07 0.00 0.01 0.00 14 6 0.01 0.12 -0.06 -0.02 -0.04 0.07 0.00 0.01 0.00 15 6 -0.01 -0.03 0.04 0.00 0.02 -0.02 0.01 0.01 -0.02 16 1 0.07 -0.14 -0.05 -0.03 0.06 0.02 -0.06 0.13 0.05 17 1 0.07 0.14 -0.05 -0.03 -0.06 0.02 0.06 0.13 -0.05 18 1 -0.11 0.02 0.23 0.05 -0.01 -0.12 0.05 0.01 -0.09 19 1 0.01 0.09 0.16 -0.19 0.18 -0.33 -0.02 -0.02 -0.09 20 1 0.01 -0.09 0.16 -0.19 -0.18 -0.34 0.02 -0.02 0.09 21 1 -0.11 -0.02 0.23 0.05 0.01 -0.12 -0.05 0.01 0.09 22 1 -0.07 -0.03 0.08 0.30 -0.18 -0.18 -0.05 -0.02 0.05 23 1 -0.07 0.03 0.08 0.30 0.18 -0.18 0.05 -0.02 -0.05 46 47 48 A A A Frequencies -- 1305.0371 1346.7100 1385.0401 Red. masses -- 1.3362 1.8653 4.6704 Frc consts -- 1.3408 1.9932 5.2788 IR Inten -- 0.2845 20.1975 28.2828 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 2 1 0.00 0.15 0.00 0.00 0.00 0.00 -0.03 0.00 0.02 3 1 0.00 0.16 0.00 0.00 0.01 0.00 -0.03 0.00 0.03 4 6 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.10 0.30 -0.02 5 1 -0.04 0.04 0.02 -0.01 0.00 -0.01 0.38 0.11 -0.02 6 6 -0.02 -0.01 0.01 0.00 0.00 0.00 -0.10 -0.30 -0.02 7 1 0.04 0.04 -0.02 0.01 0.00 0.01 0.38 -0.11 -0.02 8 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.03 -0.03 -0.01 9 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.03 0.03 -0.01 10 6 -0.03 0.06 0.02 -0.01 0.03 0.00 0.07 -0.16 -0.06 11 6 0.03 0.06 -0.02 0.01 0.03 0.00 0.07 0.16 -0.06 12 6 0.04 -0.02 -0.07 0.03 -0.05 -0.07 -0.01 -0.08 0.15 13 6 -0.01 -0.04 0.00 -0.04 0.11 0.13 -0.01 0.03 -0.03 14 6 0.01 -0.04 0.00 0.04 0.11 -0.13 -0.01 -0.03 -0.03 15 6 -0.04 -0.02 0.07 -0.03 -0.05 0.07 -0.01 0.08 0.15 16 1 0.20 -0.41 -0.15 0.10 -0.20 -0.07 -0.02 -0.06 -0.07 17 1 -0.19 -0.41 0.15 -0.10 -0.20 0.07 -0.02 0.06 -0.07 18 1 -0.21 -0.01 0.33 -0.02 -0.03 -0.01 -0.19 -0.02 -0.08 19 1 -0.03 0.16 0.13 0.09 -0.42 -0.17 0.01 -0.13 -0.11 20 1 0.03 0.16 -0.13 -0.09 -0.42 0.17 0.01 0.13 -0.12 21 1 0.21 -0.01 -0.33 0.02 -0.03 0.01 -0.19 0.02 -0.08 22 1 0.03 0.16 -0.10 -0.01 -0.39 0.19 0.09 0.22 -0.21 23 1 -0.03 0.16 0.10 0.01 -0.39 -0.19 0.09 -0.22 -0.21 49 50 51 A A A Frequencies -- 1443.7977 1549.5710 1598.5842 Red. masses -- 3.5446 8.6811 7.9405 Frc consts -- 4.3535 12.2815 11.9555 IR Inten -- 2.2457 20.7550 6.9009 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.00 3 1 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 -0.03 0.00 0.01 0.37 0.02 0.01 0.01 0.01 5 1 -0.04 0.00 0.01 0.16 0.09 -0.22 0.00 -0.01 -0.02 6 6 0.00 0.03 0.00 0.01 -0.37 0.02 -0.01 0.01 -0.01 7 1 -0.04 0.00 0.01 0.16 -0.09 -0.22 0.00 -0.01 0.02 8 8 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 10 6 0.07 0.23 -0.07 -0.14 0.35 0.12 -0.26 0.19 0.23 11 6 0.07 -0.23 -0.07 -0.14 -0.35 0.11 0.26 0.19 -0.23 12 6 -0.14 -0.01 0.18 0.12 0.13 -0.16 -0.24 -0.15 0.28 13 6 0.02 0.01 -0.04 0.00 -0.02 0.02 0.02 0.01 -0.05 14 6 0.02 -0.01 -0.04 0.00 0.02 0.02 -0.02 0.01 0.05 15 6 -0.14 0.01 0.18 0.12 -0.13 -0.16 0.24 -0.15 -0.28 16 1 0.23 -0.19 -0.20 0.02 0.04 0.06 0.06 -0.32 0.00 17 1 0.23 0.19 -0.20 0.02 -0.04 0.06 -0.06 -0.32 0.00 18 1 0.27 -0.06 -0.35 0.07 0.09 -0.09 0.03 -0.15 -0.10 19 1 0.01 -0.13 -0.15 0.01 0.10 0.11 -0.02 -0.10 -0.16 20 1 0.01 0.13 -0.15 0.01 -0.10 0.11 0.02 -0.10 0.16 21 1 0.27 0.06 -0.35 0.07 -0.09 -0.09 -0.03 -0.15 0.10 22 1 0.03 0.08 -0.07 -0.04 -0.10 0.09 -0.04 -0.05 0.05 23 1 0.03 -0.08 -0.07 -0.04 0.10 0.09 0.04 -0.05 -0.06 52 53 54 A A A Frequencies -- 2651.0811 2657.0057 2673.2451 Red. masses -- 1.0787 1.0953 1.0897 Frc consts -- 4.4669 4.5558 4.5881 IR Inten -- 0.1850 25.9120 76.3149 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.00 -0.07 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.05 0.00 0.74 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.64 0.00 0.17 -0.05 0.00 -0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.05 0.00 -0.01 0.00 0.00 0.00 0.06 0.00 0.02 14 6 0.05 0.00 0.01 0.00 0.00 0.00 0.06 0.00 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 19 1 0.43 0.18 -0.16 -0.02 -0.01 0.01 -0.43 -0.18 0.16 20 1 -0.43 0.18 0.16 -0.02 0.01 0.01 -0.43 0.18 0.16 21 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 22 1 -0.31 -0.17 -0.36 -0.01 0.00 -0.01 -0.30 -0.18 -0.36 23 1 0.31 -0.18 0.36 -0.01 0.00 -0.01 -0.30 0.18 -0.36 55 56 57 A A A Frequencies -- 2697.1254 2732.6668 2733.9266 Red. masses -- 1.0403 1.0532 1.0457 Frc consts -- 4.4588 4.6336 4.6052 IR Inten -- 30.3584 8.9561 43.1668 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.09 0.00 -0.66 0.00 0.00 0.00 0.00 0.00 0.02 3 1 0.71 0.00 0.23 0.00 0.00 0.00 -0.01 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 0.01 0.01 -0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.01 -0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 13 6 0.00 0.00 0.00 0.01 0.03 -0.03 -0.01 -0.02 0.03 14 6 0.00 0.00 0.00 -0.01 0.03 0.03 -0.01 0.02 0.03 15 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 16 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 -0.01 17 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 -0.01 18 1 0.00 0.00 0.00 0.02 0.13 0.01 -0.02 -0.12 -0.01 19 1 -0.01 0.00 0.00 -0.45 -0.17 0.13 0.45 0.17 -0.13 20 1 -0.01 0.00 0.00 0.44 -0.17 -0.13 0.45 -0.17 -0.13 21 1 0.00 0.00 0.00 -0.02 0.13 -0.01 -0.02 0.13 -0.01 22 1 -0.02 -0.01 -0.02 -0.32 -0.15 -0.33 -0.32 -0.15 -0.33 23 1 -0.02 0.01 -0.02 0.32 -0.16 0.33 -0.32 0.15 -0.33 58 59 60 A A A Frequencies -- 2737.3030 2741.4287 2747.5115 Red. masses -- 1.0702 1.0714 1.0746 Frc consts -- 4.7244 4.7443 4.7794 IR Inten -- 32.4409 38.6852 176.3412 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.01 0.00 -0.01 0.01 0.01 0.04 -0.03 5 1 0.06 0.16 -0.17 0.05 0.12 -0.13 -0.18 -0.44 0.47 6 6 0.00 -0.01 -0.01 0.00 0.01 0.01 -0.01 0.04 0.03 7 1 -0.06 0.16 0.17 0.05 -0.13 -0.13 0.17 -0.43 -0.46 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 11 6 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 12 6 0.01 0.05 0.00 -0.01 -0.05 0.00 0.00 0.02 0.00 13 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 6 -0.01 0.05 0.00 -0.01 0.05 0.00 -0.01 0.02 0.00 16 1 0.08 0.07 -0.09 0.07 0.06 -0.08 0.04 0.03 -0.04 17 1 -0.08 0.07 0.09 0.07 -0.07 -0.09 -0.04 0.03 0.04 18 1 -0.10 -0.62 -0.05 0.11 0.65 0.06 -0.04 -0.23 -0.02 19 1 -0.09 -0.03 0.03 0.09 0.03 -0.03 -0.02 -0.01 0.01 20 1 0.10 -0.04 -0.03 0.09 -0.03 -0.03 0.02 -0.01 -0.01 21 1 0.10 -0.63 0.05 0.10 -0.64 0.06 0.04 -0.23 0.02 22 1 -0.06 -0.03 -0.06 -0.05 -0.02 -0.05 -0.01 0.00 -0.01 23 1 0.06 -0.03 0.06 -0.05 0.02 -0.05 0.01 0.00 0.01 61 62 63 A A A Frequencies -- 2752.6273 2759.1118 2770.1380 Red. masses -- 1.0806 1.0699 1.0777 Frc consts -- 4.8239 4.7988 4.8727 IR Inten -- 80.6207 75.0493 144.5367 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 3 1 0.02 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 4 6 0.01 0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 0.01 5 1 -0.17 -0.43 0.46 0.00 0.01 -0.01 0.04 0.09 -0.10 6 6 0.01 -0.04 -0.04 0.00 0.00 0.00 0.00 0.01 0.01 7 1 -0.17 0.44 0.47 0.00 0.01 0.01 0.04 -0.09 -0.10 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.00 0.01 -0.03 -0.03 0.03 -0.03 -0.02 0.04 11 6 -0.01 0.00 0.01 0.03 -0.03 -0.03 -0.03 0.02 0.04 12 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 16 1 0.10 0.09 -0.12 0.38 0.34 -0.46 0.37 0.34 -0.44 17 1 0.10 -0.09 -0.12 -0.38 0.34 0.46 0.37 -0.34 -0.44 18 1 0.02 0.15 0.01 0.03 0.15 0.01 -0.03 -0.16 -0.01 19 1 0.02 0.01 -0.01 0.01 0.00 0.00 -0.03 -0.01 0.01 20 1 0.02 -0.01 -0.01 -0.01 0.00 0.00 -0.03 0.01 0.01 21 1 0.02 -0.15 0.01 -0.03 0.15 -0.01 -0.03 0.16 -0.01 22 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.02 0.01 0.02 23 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.02 -0.01 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 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 -- 949.881541643.929081763.80240 X 0.99984 0.00000 -0.01797 Y -0.00001 1.00000 -0.00018 Z 0.01797 0.00019 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09118 0.05269 0.04911 Rotational constants (GHZ): 1.89996 1.09782 1.02321 1 imaginary frequencies ignored. Zero-point vibrational energy 469174.0 (Joules/Mol) 112.13527 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 130.62 161.27 239.55 299.07 308.53 (Kelvin) 326.26 371.70 514.77 651.08 745.05 803.06 822.71 1001.84 1108.66 1110.81 1140.07 1193.34 1235.71 1238.31 1342.75 1360.90 1378.16 1407.49 1419.98 1440.21 1450.65 1481.58 1503.70 1514.95 1537.49 1563.02 1595.37 1643.92 1645.32 1681.35 1688.54 1711.74 1715.29 1728.50 1829.85 1844.61 1848.52 1852.68 1872.78 1877.65 1937.61 1992.76 2077.30 2229.48 2300.00 3814.31 3822.83 3846.20 3880.56 3931.69 3933.51 3938.36 3944.30 3953.05 3960.41 3969.74 3985.61 Zero-point correction= 0.178699 (Hartree/Particle) Thermal correction to Energy= 0.188136 Thermal correction to Enthalpy= 0.189080 Thermal correction to Gibbs Free Energy= 0.144339 Sum of electronic and zero-point Energies= 0.173266 Sum of electronic and thermal Energies= 0.182703 Sum of electronic and thermal Enthalpies= 0.183647 Sum of electronic and thermal Free Energies= 0.138906 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.057 37.564 94.165 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.400 Vibrational 116.280 31.602 23.797 Vibration 1 0.602 1.956 3.643 Vibration 2 0.607 1.939 3.232 Vibration 3 0.624 1.884 2.475 Vibration 4 0.641 1.829 2.062 Vibration 5 0.644 1.819 2.006 Vibration 6 0.650 1.800 1.904 Vibration 7 0.667 1.749 1.673 Vibration 8 0.733 1.559 1.132 Vibration 9 0.811 1.355 0.788 Vibration 10 0.873 1.210 0.615 Vibration 11 0.914 1.122 0.528 Vibration 12 0.928 1.092 0.501 Q Log10(Q) Ln(Q) Total Bot 0.406102D-66 -66.391365 -152.871767 Total V=0 0.637181D+16 15.804263 36.390659 Vib (Bot) 0.927274D-80 -80.032792 -184.282313 Vib (Bot) 1 0.226440D+01 0.354954 0.817311 Vib (Bot) 2 0.182641D+01 0.261598 0.602352 Vib (Bot) 3 0.121178D+01 0.083424 0.192090 Vib (Bot) 4 0.956324D+00 -0.019395 -0.044659 Vib (Bot) 5 0.924558D+00 -0.034066 -0.078440 Vib (Bot) 6 0.869778D+00 -0.060592 -0.139517 Vib (Bot) 7 0.752437D+00 -0.123530 -0.284438 Vib (Bot) 8 0.513047D+00 -0.289843 -0.667389 Vib (Bot) 9 0.378179D+00 -0.422303 -0.972389 Vib (Bot) 10 0.312326D+00 -0.505391 -1.163706 Vib (Bot) 11 0.278960D+00 -0.554459 -1.276688 Vib (Bot) 12 0.268671D+00 -0.570779 -1.314267 Vib (V=0) 0.145491D+03 2.162836 4.980113 Vib (V=0) 1 0.281895D+01 0.450087 1.036364 Vib (V=0) 2 0.239361D+01 0.379054 0.872804 Vib (V=0) 3 0.181088D+01 0.257890 0.593814 Vib (V=0) 4 0.157915D+01 0.198422 0.456884 Vib (V=0) 5 0.155110D+01 0.190639 0.438963 Vib (V=0) 6 0.150325D+01 0.177032 0.407631 Vib (V=0) 7 0.140342D+01 0.147187 0.338910 Vib (V=0) 8 0.121639D+01 0.085073 0.195889 Vib (V=0) 9 0.112691D+01 0.051890 0.119481 Vib (V=0) 10 0.108953D+01 0.037240 0.085748 Vib (V=0) 11 0.107255D+01 0.030419 0.070043 Vib (V=0) 12 0.106761D+01 0.028414 0.065425 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.594084D+06 5.773848 13.294776 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002476 0.000001866 0.000008215 2 1 0.000004131 0.000001071 -0.000012341 3 1 -0.000001528 -0.000000550 0.000001280 4 6 -0.000072863 -0.000013724 -0.000034850 5 1 0.000005488 0.000004754 0.000014943 6 6 -0.000058138 0.000011139 -0.000015109 7 1 0.000013412 -0.000004610 0.000010916 8 8 0.000008994 -0.000004452 -0.000004797 9 8 -0.000000107 0.000003588 -0.000007108 10 6 0.000010305 0.000028131 0.000003032 11 6 0.000020137 -0.000021833 -0.000006076 12 6 0.000040859 -0.000024426 0.000043707 13 6 -0.000002414 -0.000004234 -0.000017176 14 6 -0.000004129 0.000004984 -0.000018088 15 6 0.000065619 0.000024107 0.000047941 16 1 -0.000004041 0.000000559 -0.000005081 17 1 -0.000003798 0.000000108 -0.000004716 18 1 -0.000004138 0.000004775 -0.000002006 19 1 -0.000005844 -0.000003011 0.000004186 20 1 -0.000003302 -0.000000183 0.000001292 21 1 -0.000006615 -0.000008286 -0.000005232 22 1 0.000000112 0.000001947 -0.000001060 23 1 0.000000336 -0.000001720 -0.000001874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072863 RMS 0.000019300 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000058019 RMS 0.000007295 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 --- -0.09965 0.00096 0.00137 0.00156 0.00276 Eigenvalues --- 0.00642 0.01074 0.01211 0.01237 0.01543 Eigenvalues --- 0.01722 0.01739 0.01783 0.02235 0.02242 Eigenvalues --- 0.02449 0.02454 0.02702 0.02982 0.03118 Eigenvalues --- 0.03182 0.03705 0.03859 0.03949 0.04550 Eigenvalues --- 0.04591 0.04626 0.04840 0.05331 0.05375 Eigenvalues --- 0.06061 0.06231 0.06422 0.07569 0.09321 Eigenvalues --- 0.10198 0.10241 0.10605 0.12984 0.15258 Eigenvalues --- 0.18456 0.20155 0.22597 0.22809 0.23487 Eigenvalues --- 0.24133 0.24921 0.26028 0.26082 0.26378 Eigenvalues --- 0.26565 0.26634 0.27614 0.28283 0.29316 Eigenvalues --- 0.30180 0.32430 0.32621 0.34107 0.40546 Eigenvalues --- 0.48203 0.48703 0.58010 Eigenvectors required to have negative eigenvalues: R10 R13 R8 R14 R15 1 -0.57783 -0.57713 0.16451 -0.16163 0.14550 R17 D18 D20 D26 D39 1 0.14531 0.14396 -0.14390 -0.11845 0.11827 Angle between quadratic step and forces= 90.13 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024679 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07413 -0.00001 0.00000 -0.00003 -0.00003 2.07410 R2 2.07529 0.00000 0.00000 -0.00001 -0.00001 2.07528 R3 2.74455 0.00000 0.00000 0.00003 0.00003 2.74458 R4 2.74463 0.00000 0.00000 -0.00005 -0.00005 2.74458 R5 4.29255 0.00000 0.00000 -0.00062 -0.00062 4.29193 R6 4.29251 0.00000 0.00000 -0.00058 -0.00058 4.29193 R7 2.02855 -0.00001 0.00000 -0.00006 -0.00006 2.02848 R8 2.64709 0.00000 0.00000 0.00015 0.00015 2.64724 R9 2.66917 -0.00001 0.00000 -0.00016 -0.00016 2.66901 R10 4.05129 0.00006 0.00000 0.00118 0.00118 4.05248 R11 2.02841 0.00000 0.00000 0.00007 0.00007 2.02848 R12 2.66892 -0.00001 0.00000 0.00010 0.00010 2.66901 R13 4.05441 0.00005 0.00000 -0.00190 -0.00190 4.05250 R14 2.65766 0.00003 0.00000 -0.00009 -0.00009 2.65757 R15 2.62791 0.00001 0.00000 0.00006 0.00006 2.62797 R16 2.05099 0.00000 0.00000 0.00002 0.00002 2.05101 R17 2.62772 0.00002 0.00000 0.00025 0.00025 2.62797 R18 2.05103 0.00000 0.00000 -0.00002 -0.00002 2.05101 R19 2.84861 -0.00001 0.00000 0.00002 0.00002 2.84863 R20 2.05899 0.00000 0.00000 0.00001 0.00001 2.05901 R21 2.91198 0.00001 0.00000 0.00002 0.00002 2.91200 R22 2.09493 0.00001 0.00000 0.00001 0.00001 2.09494 R23 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R24 2.84873 -0.00001 0.00000 -0.00009 -0.00009 2.84864 R25 2.09491 0.00001 0.00000 0.00002 0.00002 2.09494 R26 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R27 2.05906 -0.00001 0.00000 -0.00006 -0.00006 2.05901 A1 2.02279 0.00000 0.00000 0.00004 0.00004 2.02283 A2 1.89794 0.00000 0.00000 -0.00006 -0.00006 1.89787 A3 1.89786 0.00000 0.00000 0.00002 0.00002 1.89787 A4 1.88854 0.00000 0.00000 0.00001 0.00001 1.88855 A5 1.88854 0.00000 0.00000 0.00001 0.00001 1.88855 A6 1.86181 0.00000 0.00000 -0.00001 -0.00001 1.86179 A7 1.81177 0.00001 0.00000 0.00036 0.00036 1.81213 A8 1.81193 0.00001 0.00000 0.00020 0.00020 1.81213 A9 1.07228 0.00000 0.00000 0.00018 0.00018 1.07246 A10 2.30094 0.00001 0.00000 0.00023 0.00023 2.30117 A11 1.94090 0.00000 0.00000 0.00006 0.00006 1.94096 A12 1.53334 0.00000 0.00000 -0.00044 -0.00044 1.53290 A13 1.90593 0.00000 0.00000 0.00006 0.00006 1.90598 A14 1.88113 0.00000 0.00000 -0.00024 -0.00024 1.88089 A15 1.79113 0.00000 0.00000 0.00012 0.00012 1.79125 A16 2.30147 0.00000 0.00000 -0.00029 -0.00029 2.30118 A17 1.90611 0.00000 0.00000 -0.00012 -0.00012 1.90598 A18 1.88066 0.00000 0.00000 0.00023 0.00023 1.88089 A19 1.94110 0.00000 0.00000 -0.00014 -0.00014 1.94096 A20 1.53242 -0.00001 0.00000 0.00047 0.00047 1.53289 A21 1.79096 0.00000 0.00000 0.00029 0.00029 1.79125 A22 1.87450 0.00000 0.00000 0.00002 0.00002 1.87452 A23 1.87449 0.00000 0.00000 0.00003 0.00003 1.87452 A24 2.05847 0.00000 0.00000 0.00002 0.00002 2.05849 A25 2.09696 0.00000 0.00000 0.00003 0.00003 2.09698 A26 2.11459 0.00000 0.00000 -0.00005 -0.00005 2.11454 A27 2.05859 -0.00001 0.00000 -0.00009 -0.00009 2.05849 A28 2.09689 0.00000 0.00000 0.00010 0.00010 2.09698 A29 2.11457 0.00000 0.00000 -0.00002 -0.00002 2.11454 A30 1.66858 0.00001 0.00000 0.00043 0.00043 1.66902 A31 1.69672 -0.00001 0.00000 0.00038 0.00038 1.69711 A32 1.71101 0.00000 0.00000 -0.00010 -0.00010 1.71090 A33 2.09783 0.00000 0.00000 -0.00018 -0.00018 2.09765 A34 2.10645 0.00000 0.00000 -0.00009 -0.00009 2.10636 A35 2.00370 0.00000 0.00000 -0.00002 -0.00002 2.00368 A36 1.96889 0.00000 0.00000 -0.00003 -0.00003 1.96886 A37 1.91815 0.00000 0.00000 0.00005 0.00005 1.91820 A38 1.88377 0.00000 0.00000 -0.00002 -0.00002 1.88375 A39 1.93014 0.00000 0.00000 0.00001 0.00001 1.93016 A40 1.91228 0.00000 0.00000 0.00000 0.00000 1.91228 A41 1.84596 0.00000 0.00000 -0.00001 -0.00001 1.84595 A42 1.96887 0.00001 0.00000 -0.00001 -0.00001 1.96886 A43 1.93017 0.00000 0.00000 -0.00001 -0.00001 1.93016 A44 1.91228 0.00000 0.00000 0.00001 0.00001 1.91228 A45 1.91820 0.00000 0.00000 0.00000 0.00000 1.91820 A46 1.88371 0.00000 0.00000 0.00005 0.00005 1.88375 A47 1.84597 0.00000 0.00000 -0.00002 -0.00002 1.84595 A48 1.66915 0.00001 0.00000 -0.00013 -0.00013 1.66902 A49 1.69746 -0.00001 0.00000 -0.00035 -0.00035 1.69711 A50 1.71093 0.00000 0.00000 -0.00003 -0.00003 1.71090 A51 2.09754 0.00000 0.00000 0.00010 0.00010 2.09765 A52 2.10635 0.00000 0.00000 0.00001 0.00001 2.10636 A53 2.00358 0.00000 0.00000 0.00010 0.00010 2.00368 A54 2.14681 0.00000 0.00000 -0.00021 -0.00021 2.14660 A55 2.14661 0.00001 0.00000 -0.00001 -0.00001 2.14660 D1 2.58760 0.00000 0.00000 -0.00007 -0.00007 2.58753 D2 -2.58773 0.00000 0.00000 0.00019 0.00019 -2.58753 D3 -1.56441 0.00000 0.00000 -0.00009 -0.00009 -1.56449 D4 -0.45655 0.00000 0.00000 0.00018 0.00018 -0.45637 D5 0.45650 0.00000 0.00000 -0.00013 -0.00013 0.45637 D6 1.56435 0.00000 0.00000 0.00014 0.00014 1.56449 D7 1.98715 0.00000 0.00000 -0.00036 -0.00036 1.98680 D8 -2.08531 0.00000 0.00000 -0.00035 -0.00035 -2.08566 D9 -0.05689 0.00000 0.00000 -0.00034 -0.00034 -0.05722 D10 -1.98743 0.00000 0.00000 0.00063 0.00063 -1.98680 D11 2.08510 0.00000 0.00000 0.00056 0.00056 2.08566 D12 0.05667 0.00000 0.00000 0.00055 0.00055 0.05722 D13 1.20950 0.00000 0.00000 -0.00023 -0.00023 1.20927 D14 -0.50802 0.00000 0.00000 -0.00030 -0.00030 -0.50833 D15 -1.20875 0.00000 0.00000 -0.00052 -0.00052 -1.20927 D16 0.50851 0.00000 0.00000 -0.00018 -0.00018 0.50833 D17 0.00148 0.00000 0.00000 -0.00147 -0.00147 0.00001 D18 -2.54283 0.00000 0.00000 -0.00033 -0.00033 -2.54317 D19 1.80727 -0.00001 0.00000 -0.00073 -0.00073 1.80655 D20 2.54395 0.00001 0.00000 -0.00077 -0.00077 2.54318 D21 -0.00037 0.00000 0.00000 0.00037 0.00037 0.00000 D22 -1.93345 0.00000 0.00000 -0.00002 -0.00002 -1.93347 D23 -1.80581 0.00001 0.00000 -0.00072 -0.00072 -1.80653 D24 1.93306 0.00000 0.00000 0.00041 0.00041 1.93347 D25 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D26 2.71025 0.00001 0.00000 0.00060 0.00060 2.71085 D27 0.03618 0.00000 0.00000 -0.00001 -0.00001 0.03617 D28 -1.95639 0.00000 0.00000 0.00018 0.00018 -1.95621 D29 -1.31384 0.00000 0.00000 -0.00007 -0.00007 -1.31391 D30 2.84957 0.00000 0.00000 -0.00008 -0.00008 2.84949 D31 0.81767 0.00000 0.00000 -0.00010 -0.00010 0.81758 D32 1.01694 0.00000 0.00000 -0.00006 -0.00006 1.01688 D33 -1.10283 0.00000 0.00000 -0.00007 -0.00007 -1.10290 D34 -3.13473 0.00000 0.00000 -0.00008 -0.00008 -3.13482 D35 3.02756 0.00000 0.00000 -0.00003 -0.00003 3.02752 D36 0.90779 0.00000 0.00000 -0.00005 -0.00005 0.90774 D37 -1.12412 0.00000 0.00000 -0.00006 -0.00006 -1.12418 D38 -0.03559 0.00000 0.00000 -0.00057 -0.00057 -0.03617 D39 -2.71123 -0.00001 0.00000 0.00037 0.00037 -2.71086 D40 1.95644 0.00000 0.00000 -0.00023 -0.00023 1.95621 D41 -1.01687 0.00000 0.00000 -0.00001 -0.00001 -1.01688 D42 1.10293 0.00000 0.00000 -0.00003 -0.00003 1.10290 D43 3.13481 0.00000 0.00000 0.00001 0.00001 3.13482 D44 1.31398 0.00000 0.00000 -0.00007 -0.00007 1.31391 D45 -2.84939 0.00000 0.00000 -0.00010 -0.00010 -2.84949 D46 -0.81752 0.00000 0.00000 -0.00006 -0.00006 -0.81757 D47 -3.02742 0.00000 0.00000 -0.00010 -0.00010 -3.02752 D48 -0.90762 0.00000 0.00000 -0.00012 -0.00012 -0.90774 D49 1.12426 0.00000 0.00000 -0.00008 -0.00008 1.12418 D50 -0.00024 0.00000 0.00000 0.00024 0.00024 0.00000 D51 2.96987 0.00000 0.00000 0.00010 0.00010 2.96997 D52 -2.97024 0.00000 0.00000 0.00026 0.00026 -2.96997 D53 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D54 -1.16029 0.00000 0.00000 0.00031 0.00031 -1.15998 D55 0.61618 0.00000 0.00000 -0.00016 -0.00016 0.61603 D56 -2.95470 0.00000 0.00000 0.00043 0.00043 -2.95428 D57 1.80789 0.00000 0.00000 0.00029 0.00029 1.80818 D58 -2.69883 -0.00001 0.00000 -0.00017 -0.00017 -2.69900 D59 0.01347 0.00000 0.00000 0.00041 0.00041 0.01388 D60 1.15981 0.00000 0.00000 0.00016 0.00016 1.15997 D61 -0.61551 0.00000 0.00000 -0.00051 -0.00051 -0.61602 D62 2.95398 0.00000 0.00000 0.00029 0.00029 2.95427 D63 -1.80848 0.00000 0.00000 0.00029 0.00029 -1.80819 D64 2.69939 0.00001 0.00000 -0.00038 -0.00038 2.69900 D65 -0.01431 0.00000 0.00000 0.00042 0.00042 -0.01389 D66 -1.17336 -0.00001 0.00000 0.00004 0.00004 -1.17332 D67 0.98938 -0.00001 0.00000 0.00007 0.00007 0.98945 D68 2.99458 -0.00001 0.00000 0.00007 0.00007 2.99466 D69 0.58609 0.00000 0.00000 0.00074 0.00074 0.58683 D70 2.74883 0.00000 0.00000 0.00077 0.00077 2.74960 D71 -1.52915 0.00000 0.00000 0.00077 0.00077 -1.52838 D72 -2.95951 0.00000 0.00000 -0.00003 -0.00003 -2.95954 D73 -0.79676 0.00000 0.00000 0.00001 0.00001 -0.79676 D74 1.20844 0.00000 0.00000 0.00001 0.00001 1.20844 D75 0.00067 0.00000 0.00000 -0.00066 -0.00066 0.00000 D76 2.15685 0.00000 0.00000 -0.00068 -0.00068 2.15617 D77 -2.09819 0.00000 0.00000 -0.00071 -0.00071 -2.09891 D78 -2.15545 0.00000 0.00000 -0.00071 -0.00071 -2.15616 D79 0.00074 0.00000 0.00000 -0.00073 -0.00073 0.00001 D80 2.02888 0.00000 0.00000 -0.00077 -0.00077 2.02811 D81 2.09962 0.00000 0.00000 -0.00071 -0.00071 2.09892 D82 -2.02737 0.00000 0.00000 -0.00073 -0.00073 -2.02810 D83 0.00077 0.00000 0.00000 -0.00076 -0.00076 0.00001 D84 -1.72238 0.00000 0.00000 0.00059 0.00059 -1.72179 D85 0.46275 0.00000 0.00000 0.00060 0.00060 0.46335 D86 2.53167 0.00000 0.00000 0.00060 0.00060 2.53227 D87 1.17327 0.00001 0.00000 0.00005 0.00005 1.17332 D88 -0.58723 0.00000 0.00000 0.00040 0.00040 -0.58684 D89 2.95967 0.00000 0.00000 -0.00014 -0.00014 2.95954 D90 -0.98953 0.00001 0.00000 0.00008 0.00008 -0.98945 D91 -2.75004 0.00000 0.00000 0.00042 0.00042 -2.74961 D92 0.79687 0.00000 0.00000 -0.00011 -0.00011 0.79676 D93 -2.99474 0.00001 0.00000 0.00008 0.00008 -2.99466 D94 1.52794 0.00000 0.00000 0.00043 0.00043 1.52837 D95 -1.20834 0.00000 0.00000 -0.00010 -0.00010 -1.20844 D96 -0.46390 0.00000 0.00000 0.00054 0.00054 -0.46336 D97 1.72126 0.00001 0.00000 0.00052 0.00052 1.72178 D98 -2.53284 0.00000 0.00000 0.00056 0.00056 -2.53228 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001132 0.001800 YES RMS Displacement 0.000247 0.001200 YES Predicted change in Energy= 5.383681D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0976 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0982 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4524 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4524 -DE/DX = 0.0 ! ! R5 R(2,19) 2.2715 -DE/DX = 0.0 ! ! R6 R(2,20) 2.2715 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0735 -DE/DX = 0.0 ! ! R8 R(4,6) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,8) 1.4125 -DE/DX = 0.0 ! ! R10 R(4,15) 2.1439 -DE/DX = 0.0001 ! ! R11 R(6,7) 1.0734 -DE/DX = 0.0 ! ! R12 R(6,9) 1.4123 -DE/DX = 0.0 ! ! R13 R(6,12) 2.1455 -DE/DX = 0.0 ! ! R14 R(10,11) 1.4064 -DE/DX = 0.0 ! ! R15 R(10,15) 1.3906 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0853 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3905 -DE/DX = 0.0 ! ! R18 R(11,17) 1.0854 -DE/DX = 0.0 ! ! R19 R(12,13) 1.5074 -DE/DX = 0.0 ! ! R20 R(12,18) 1.0896 -DE/DX = 0.0 ! ! R21 R(13,14) 1.541 -DE/DX = 0.0 ! ! R22 R(13,19) 1.1086 -DE/DX = 0.0 ! ! R23 R(13,23) 1.1101 -DE/DX = 0.0 ! ! R24 R(14,15) 1.5075 -DE/DX = 0.0 ! ! R25 R(14,20) 1.1086 -DE/DX = 0.0 ! ! R26 R(14,22) 1.1101 -DE/DX = 0.0 ! ! R27 R(15,21) 1.0896 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.8975 -DE/DX = 0.0 ! ! A2 A(2,1,8) 108.7438 -DE/DX = 0.0 ! ! A3 A(2,1,9) 108.7392 -DE/DX = 0.0 ! ! A4 A(3,1,8) 108.2054 -DE/DX = 0.0 ! ! A5 A(3,1,9) 108.2052 -DE/DX = 0.0 ! ! A6 A(8,1,9) 106.6736 -DE/DX = 0.0 ! ! A7 A(1,2,19) 103.8067 -DE/DX = 0.0 ! ! A8 A(1,2,20) 103.8159 -DE/DX = 0.0 ! ! A9 A(19,2,20) 61.4372 -DE/DX = 0.0 ! ! A10 A(5,4,6) 131.8342 -DE/DX = 0.0 ! ! A11 A(5,4,8) 111.2053 -DE/DX = 0.0 ! ! A12 A(5,4,15) 87.8539 -DE/DX = 0.0 ! ! A13 A(6,4,8) 109.2016 -DE/DX = 0.0 ! ! A14 A(6,4,15) 107.7809 -DE/DX = 0.0 ! ! A15 A(8,4,15) 102.6244 -DE/DX = 0.0 ! ! A16 A(4,6,7) 131.8642 -DE/DX = 0.0 ! ! A17 A(4,6,9) 109.2118 -DE/DX = 0.0 ! ! A18 A(4,6,12) 107.7541 -DE/DX = 0.0 ! ! A19 A(7,6,9) 111.2166 -DE/DX = 0.0 ! ! A20 A(7,6,12) 87.8014 -DE/DX = 0.0 ! ! A21 A(9,6,12) 102.6146 -DE/DX = 0.0 ! ! A22 A(1,8,4) 107.4012 -DE/DX = 0.0 ! ! A23 A(1,9,6) 107.4004 -DE/DX = 0.0 ! ! A24 A(11,10,15) 117.9418 -DE/DX = 0.0 ! ! A25 A(11,10,16) 120.1467 -DE/DX = 0.0 ! ! A26 A(15,10,16) 121.1572 -DE/DX = 0.0 ! ! A27 A(10,11,12) 117.9482 -DE/DX = 0.0 ! ! A28 A(10,11,17) 120.1429 -DE/DX = 0.0 ! ! A29 A(12,11,17) 121.1557 -DE/DX = 0.0 ! ! A30 A(6,12,11) 95.6028 -DE/DX = 0.0 ! ! A31 A(6,12,13) 97.2151 -DE/DX = 0.0 ! ! A32 A(6,12,18) 98.0334 -DE/DX = 0.0 ! ! A33 A(11,12,13) 120.1971 -DE/DX = 0.0 ! ! A34 A(11,12,18) 120.6908 -DE/DX = 0.0 ! ! A35 A(13,12,18) 114.8037 -DE/DX = 0.0 ! ! A36 A(12,13,14) 112.8091 -DE/DX = 0.0 ! ! A37 A(12,13,19) 109.9018 -DE/DX = 0.0 ! ! A38 A(12,13,23) 107.9323 -DE/DX = 0.0 ! ! A39 A(14,13,19) 110.589 -DE/DX = 0.0 ! ! A40 A(14,13,23) 109.5657 -DE/DX = 0.0 ! ! A41 A(19,13,23) 105.7656 -DE/DX = 0.0 ! ! A42 A(13,14,15) 112.8082 -DE/DX = 0.0 ! ! A43 A(13,14,20) 110.5906 -DE/DX = 0.0 ! ! A44 A(13,14,22) 109.5653 -DE/DX = 0.0 ! ! A45 A(15,14,20) 109.9047 -DE/DX = 0.0 ! ! A46 A(15,14,22) 107.9284 -DE/DX = 0.0 ! ! A47 A(20,14,22) 105.7664 -DE/DX = 0.0 ! ! A48 A(4,15,10) 95.6355 -DE/DX = 0.0 ! ! A49 A(4,15,14) 97.2572 -DE/DX = 0.0 ! ! A50 A(4,15,21) 98.0291 -DE/DX = 0.0 ! ! A51 A(10,15,14) 120.1805 -DE/DX = 0.0 ! ! A52 A(10,15,21) 120.6851 -DE/DX = 0.0 ! ! A53 A(14,15,21) 114.7969 -DE/DX = 0.0 ! ! A54 A(2,19,13) 123.0033 -DE/DX = 0.0 ! ! A55 A(2,20,14) 122.9916 -DE/DX = 0.0 ! ! D1 D(3,1,2,19) 148.2588 -DE/DX = 0.0 ! ! D2 D(3,1,2,20) -148.2658 -DE/DX = 0.0 ! ! D3 D(8,1,2,19) -89.6339 -DE/DX = 0.0 ! ! D4 D(8,1,2,20) -26.1585 -DE/DX = 0.0 ! ! D5 D(9,1,2,19) 26.1555 -DE/DX = 0.0 ! ! D6 D(9,1,2,20) 89.6309 -DE/DX = 0.0 ! ! D7 D(2,1,8,4) 113.8556 -DE/DX = 0.0 ! ! D8 D(3,1,8,4) -119.4797 -DE/DX = 0.0 ! ! D9 D(9,1,8,4) -3.2594 -DE/DX = 0.0 ! ! D10 D(2,1,9,6) -113.8713 -DE/DX = 0.0 ! ! D11 D(3,1,9,6) 119.4673 -DE/DX = 0.0 ! ! D12 D(8,1,9,6) 3.2468 -DE/DX = 0.0 ! ! D13 D(1,2,19,13) 69.2994 -DE/DX = 0.0 ! ! D14 D(20,2,19,13) -29.1077 -DE/DX = 0.0 ! ! D15 D(1,2,20,14) -69.2561 -DE/DX = 0.0 ! ! D16 D(19,2,20,14) 29.1356 -DE/DX = 0.0 ! ! D17 D(5,4,6,7) 0.0851 -DE/DX = 0.0 ! ! D18 D(5,4,6,9) -145.6937 -DE/DX = 0.0 ! ! D19 D(5,4,6,12) 103.549 -DE/DX = 0.0 ! ! D20 D(8,4,6,7) 145.7576 -DE/DX = 0.0 ! ! D21 D(8,4,6,9) -0.0212 -DE/DX = 0.0 ! ! D22 D(8,4,6,12) -110.7785 -DE/DX = 0.0 ! ! D23 D(15,4,6,7) -103.4653 -DE/DX = 0.0 ! ! D24 D(15,4,6,9) 110.756 -DE/DX = 0.0 ! ! D25 D(15,4,6,12) -0.0014 -DE/DX = 0.0 ! ! D26 D(5,4,8,1) 155.2857 -DE/DX = 0.0 ! ! D27 D(6,4,8,1) 2.0731 -DE/DX = 0.0 ! ! D28 D(15,4,8,1) -112.0929 -DE/DX = 0.0 ! ! D29 D(5,4,15,10) -75.2775 -DE/DX = 0.0 ! ! D30 D(5,4,15,14) 163.2686 -DE/DX = 0.0 ! ! D31 D(5,4,15,21) 46.8492 -DE/DX = 0.0 ! ! D32 D(6,4,15,10) 58.2664 -DE/DX = 0.0 ! ! D33 D(6,4,15,14) -63.1875 -DE/DX = 0.0 ! ! D34 D(6,4,15,21) -179.6069 -DE/DX = 0.0 ! ! D35 D(8,4,15,10) 173.4662 -DE/DX = 0.0 ! ! D36 D(8,4,15,14) 52.0123 -DE/DX = 0.0 ! ! D37 D(8,4,15,21) -64.4071 -DE/DX = 0.0 ! ! D38 D(4,6,9,1) -2.0394 -DE/DX = 0.0 ! ! D39 D(7,6,9,1) -155.3419 -DE/DX = 0.0 ! ! D40 D(12,6,9,1) 112.0956 -DE/DX = 0.0 ! ! D41 D(4,6,12,11) -58.2625 -DE/DX = 0.0 ! ! D42 D(4,6,12,13) 63.1935 -DE/DX = 0.0 ! ! D43 D(4,6,12,18) 179.6115 -DE/DX = 0.0 ! ! D44 D(7,6,12,11) 75.2858 -DE/DX = 0.0 ! ! D45 D(7,6,12,13) -163.2583 -DE/DX = 0.0 ! ! D46 D(7,6,12,18) -46.8402 -DE/DX = 0.0 ! ! D47 D(9,6,12,11) -173.4587 -DE/DX = 0.0 ! ! D48 D(9,6,12,13) -52.0027 -DE/DX = 0.0 ! ! D49 D(9,6,12,18) 64.4154 -DE/DX = 0.0 ! ! D50 D(15,10,11,12) -0.0139 -DE/DX = 0.0 ! ! D51 D(15,10,11,17) 170.1611 -DE/DX = 0.0 ! ! D52 D(16,10,11,12) -170.1821 -DE/DX = 0.0 ! ! D53 D(16,10,11,17) -0.0071 -DE/DX = 0.0 ! ! D54 D(11,10,15,4) -66.4796 -DE/DX = 0.0 ! ! D55 D(11,10,15,14) 35.3047 -DE/DX = 0.0 ! ! D56 D(11,10,15,21) -169.292 -DE/DX = 0.0 ! ! D57 D(16,10,15,4) 103.5843 -DE/DX = 0.0 ! ! D58 D(16,10,15,14) -154.6315 -DE/DX = 0.0 ! ! D59 D(16,10,15,21) 0.7718 -DE/DX = 0.0 ! ! D60 D(10,11,12,6) 66.4523 -DE/DX = 0.0 ! ! D61 D(10,11,12,13) -35.2661 -DE/DX = 0.0 ! ! D62 D(10,11,12,18) 169.2506 -DE/DX = 0.0 ! ! D63 D(17,11,12,6) -103.6182 -DE/DX = 0.0 ! ! D64 D(17,11,12,13) 154.6634 -DE/DX = 0.0 ! ! D65 D(17,11,12,18) -0.8199 -DE/DX = 0.0 ! ! D66 D(6,12,13,14) -67.2287 -DE/DX = 0.0 ! ! D67 D(6,12,13,19) 56.6873 -DE/DX = 0.0 ! ! D68 D(6,12,13,23) 171.577 -DE/DX = 0.0 ! ! D69 D(11,12,13,14) 33.5803 -DE/DX = 0.0 ! ! D70 D(11,12,13,19) 157.4963 -DE/DX = 0.0 ! ! D71 D(11,12,13,23) -87.614 -DE/DX = 0.0 ! ! D72 D(18,12,13,14) -169.5673 -DE/DX = 0.0 ! ! D73 D(18,12,13,19) -45.6512 -DE/DX = 0.0 ! ! D74 D(18,12,13,23) 69.2384 -DE/DX = 0.0 ! ! D75 D(12,13,14,15) 0.0381 -DE/DX = 0.0 ! ! D76 D(12,13,14,20) 123.5787 -DE/DX = 0.0 ! ! D77 D(12,13,14,22) -120.2176 -DE/DX = 0.0 ! ! D78 D(19,13,14,15) -123.4982 -DE/DX = 0.0 ! ! D79 D(19,13,14,20) 0.0423 -DE/DX = 0.0 ! ! D80 D(19,13,14,22) 116.246 -DE/DX = 0.0 ! ! D81 D(23,13,14,15) 120.2996 -DE/DX = 0.0 ! ! D82 D(23,13,14,20) -116.1598 -DE/DX = 0.0 ! ! D83 D(23,13,14,22) 0.0439 -DE/DX = 0.0 ! ! D84 D(12,13,19,2) -98.685 -DE/DX = 0.0 ! ! D85 D(14,13,19,2) 26.5138 -DE/DX = 0.0 ! ! D86 D(23,13,19,2) 145.0542 -DE/DX = 0.0 ! ! D87 D(13,14,15,4) 67.2236 -DE/DX = 0.0 ! ! D88 D(13,14,15,10) -33.6459 -DE/DX = 0.0 ! ! D89 D(13,14,15,21) 169.5768 -DE/DX = 0.0 ! ! D90 D(20,14,15,4) -56.6959 -DE/DX = 0.0 ! ! D91 D(20,14,15,10) -157.5654 -DE/DX = 0.0 ! ! D92 D(20,14,15,21) 45.6573 -DE/DX = 0.0 ! ! D93 D(22,14,15,4) -171.5858 -DE/DX = 0.0 ! ! D94 D(22,14,15,10) 87.5446 -DE/DX = 0.0 ! ! D95 D(22,14,15,21) -69.2327 -DE/DX = 0.0 ! ! D96 D(13,14,20,2) -26.5797 -DE/DX = 0.0 ! ! D97 D(15,14,20,2) 98.621 -DE/DX = 0.0 ! ! D98 D(22,14,20,2) -145.1208 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RPM6|ZDO|C9H12O2|YTL14|03-Mar-2017 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Tit le Card Required||0,1|C,-2.361375,-0.00064,0.359058|H,-2.21875,-0.0014 45,1.447336|H,-3.403236,-0.000605,0.011848|C,-0.62831,0.701048,-0.9957 42|H,-0.368583,1.41766,-1.751603|C,-0.628292,-0.69973,-0.996919|H,-0.3 67563,-1.415438,-1.753193|O,-1.697482,1.164913,-0.197773|O,-1.696989,- 1.165157,-0.199462|C,2.022978,0.704096,-0.702232|C,2.023666,-0.702278, -0.702974|C,1.095048,-1.354862,0.100382|C,0.703405,-0.771406,1.433992| C,0.702965,0.769547,1.43492|C,1.093405,1.354833,0.101692|H,2.61737,1.2 49845,-1.428054|H,2.618536,-1.246626,-1.429487|H,0.935979,-2.428691,0. 006809|H,-0.287996,-1.161722,1.740167|H,-0.288416,1.158953,1.742292|H, 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In political geography, an imaginary line between two nations, separating the imaginary rights of one from the imaginary rights of another. -- Ambrose Bierce Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 03 16:39:04 2017.