Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10140. 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. 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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 28-Feb-2018 ****************************************** %chk=H:\111111 Year 3 Labs TRANSITION STATES\Exercise 2.1\Exo_Product(3).chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity gfprint integr al=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.70321 -0.77095 1.43419 C 1.09431 -1.3548 0.1006 C 1.09383 1.3548 0.10139 C 0.70309 0.77002 1.43469 H -0.28817 -1.16099 1.74083 H 1.42188 -1.14291 2.19415 H -0.28827 1.15971 1.74181 H 1.42189 1.1416 2.19471 C -0.62812 -0.70013 -0.99643 H -0.36786 -1.41604 -1.75272 C -0.62824 0.7007 -0.99604 H -0.36827 1.41701 -1.75204 H 0.93402 2.42859 0.00871 H 0.93509 -2.42864 0.0074 C 2.0233 0.70358 -0.70232 H 2.61785 1.24901 -1.42826 C 2.02354 -0.70276 -0.70272 H 2.61832 -1.24755 -1.42896 O -1.69718 -1.16504 -0.19906 O -1.69738 1.165 -0.19841 C -2.3613 -0.00023 0.35909 H -2.2184 -0.00052 1.44731 H -3.40324 -0.00022 0.01211 Add virtual bond connecting atoms C9 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C11 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms H22 and H5 Dist= 4.29D+00. Add virtual bond connecting atoms H22 and H7 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5074 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.541 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1086 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1101 calculate D2E/DX2 analytically ! ! R5 R(2,9) 2.1445 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0896 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.3907 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5074 calculate D2E/DX2 analytically ! ! R9 R(3,11) 2.1442 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0896 calculate D2E/DX2 analytically ! ! R11 R(3,15) 1.3907 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.1086 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.1101 calculate D2E/DX2 analytically ! ! R14 R(5,22) 2.2713 calculate D2E/DX2 analytically ! ! R15 R(7,22) 2.2712 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0734 calculate D2E/DX2 analytically ! ! R17 R(9,11) 1.4008 calculate D2E/DX2 analytically ! ! R18 R(9,19) 1.4124 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.0734 calculate D2E/DX2 analytically ! ! R20 R(11,20) 1.4124 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.0853 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.4063 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.0853 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4524 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4524 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0976 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0982 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 112.8069 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 109.9044 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 107.9319 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 110.5898 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 109.5658 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 105.7647 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 97.2348 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 114.8022 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 120.1851 calculate D2E/DX2 analytically ! ! A10 A(9,2,14) 98.033 calculate D2E/DX2 analytically ! ! A11 A(9,2,17) 95.6267 calculate D2E/DX2 analytically ! ! A12 A(14,2,17) 120.6864 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 97.2483 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 114.8049 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 120.1828 calculate D2E/DX2 analytically ! ! A16 A(11,3,13) 98.0075 calculate D2E/DX2 analytically ! ! A17 A(11,3,15) 95.6319 calculate D2E/DX2 analytically ! ! A18 A(13,3,15) 120.6886 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 112.8069 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 110.5898 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 109.5659 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 109.9055 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 107.9301 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 105.7654 calculate D2E/DX2 analytically ! ! A25 A(1,5,22) 122.989 calculate D2E/DX2 analytically ! ! A26 A(4,7,22) 122.9887 calculate D2E/DX2 analytically ! ! A27 A(2,9,10) 87.8265 calculate D2E/DX2 analytically ! ! A28 A(2,9,11) 107.7706 calculate D2E/DX2 analytically ! ! A29 A(2,9,19) 102.6301 calculate D2E/DX2 analytically ! ! A30 A(10,9,11) 131.8482 calculate D2E/DX2 analytically ! ! A31 A(10,9,19) 111.2078 calculate D2E/DX2 analytically ! ! A32 A(11,9,19) 109.2047 calculate D2E/DX2 analytically ! ! A33 A(3,11,9) 107.7655 calculate D2E/DX2 analytically ! ! A34 A(3,11,12) 87.8443 calculate D2E/DX2 analytically ! ! A35 A(3,11,20) 102.6279 calculate D2E/DX2 analytically ! ! A36 A(9,11,12) 131.844 calculate D2E/DX2 analytically ! ! A37 A(9,11,20) 109.2053 calculate D2E/DX2 analytically ! ! A38 A(12,11,20) 111.205 calculate D2E/DX2 analytically ! ! A39 A(3,15,16) 121.155 calculate D2E/DX2 analytically ! ! A40 A(3,15,17) 117.941 calculate D2E/DX2 analytically ! ! A41 A(16,15,17) 120.1491 calculate D2E/DX2 analytically ! ! A42 A(2,17,15) 117.9429 calculate D2E/DX2 analytically ! ! A43 A(2,17,18) 121.1541 calculate D2E/DX2 analytically ! ! A44 A(15,17,18) 120.1483 calculate D2E/DX2 analytically ! ! A45 A(9,19,21) 107.4022 calculate D2E/DX2 analytically ! ! A46 A(11,20,21) 107.4022 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 106.6726 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 108.7402 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 108.2058 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 108.7402 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 108.2061 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 115.8995 calculate D2E/DX2 analytically ! ! A53 A(5,22,7) 61.4465 calculate D2E/DX2 analytically ! ! A54 A(5,22,21) 103.8228 calculate D2E/DX2 analytically ! ! A55 A(7,22,21) 103.8321 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -67.2259 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -169.5735 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 33.6206 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 56.6915 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -45.6561 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) 157.5379 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) 171.5813 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 69.2337 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,17) -87.5723 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0117 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 123.5518 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -120.2458 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -123.527 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) 0.0131 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 116.2156 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 120.2714 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -116.1885 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) 0.0139 calculate D2E/DX2 analytically ! ! D19 D(2,1,5,22) -98.6558 calculate D2E/DX2 analytically ! ! D20 D(4,1,5,22) 26.5426 calculate D2E/DX2 analytically ! ! D21 D(6,1,5,22) 145.083 calculate D2E/DX2 analytically ! ! D22 D(1,2,9,10) -163.2602 calculate D2E/DX2 analytically ! ! D23 D(1,2,9,11) 63.1945 calculate D2E/DX2 analytically ! ! D24 D(1,2,9,19) -52.0074 calculate D2E/DX2 analytically ! ! D25 D(14,2,9,10) -46.8395 calculate D2E/DX2 analytically ! ! D26 D(14,2,9,11) 179.6152 calculate D2E/DX2 analytically ! ! D27 D(14,2,9,19) 64.4133 calculate D2E/DX2 analytically ! ! D28 D(17,2,9,10) 75.2873 calculate D2E/DX2 analytically ! ! D29 D(17,2,9,11) -58.258 calculate D2E/DX2 analytically ! ! D30 D(17,2,9,19) -173.4599 calculate D2E/DX2 analytically ! ! D31 D(1,2,17,15) -35.3001 calculate D2E/DX2 analytically ! ! D32 D(1,2,17,18) 154.6387 calculate D2E/DX2 analytically ! ! D33 D(9,2,17,15) 66.4535 calculate D2E/DX2 analytically ! ! D34 D(9,2,17,18) -103.6078 calculate D2E/DX2 analytically ! ! D35 D(14,2,17,15) 169.2653 calculate D2E/DX2 analytically ! ! D36 D(14,2,17,18) -0.7959 calculate D2E/DX2 analytically ! ! D37 D(11,3,4,1) 67.2207 calculate D2E/DX2 analytically ! ! D38 D(11,3,4,7) -56.6975 calculate D2E/DX2 analytically ! ! D39 D(11,3,4,8) -171.5876 calculate D2E/DX2 analytically ! ! D40 D(13,3,4,1) 169.547 calculate D2E/DX2 analytically ! ! D41 D(13,3,4,7) 45.6288 calculate D2E/DX2 analytically ! ! D42 D(13,3,4,8) -69.2614 calculate D2E/DX2 analytically ! ! D43 D(15,3,4,1) -33.6397 calculate D2E/DX2 analytically ! ! D44 D(15,3,4,7) -157.5578 calculate D2E/DX2 analytically ! ! D45 D(15,3,4,8) 87.552 calculate D2E/DX2 analytically ! ! D46 D(4,3,11,9) -63.1854 calculate D2E/DX2 analytically ! ! D47 D(4,3,11,12) 163.2679 calculate D2E/DX2 analytically ! ! D48 D(4,3,11,20) 52.014 calculate D2E/DX2 analytically ! ! D49 D(13,3,11,9) -179.6066 calculate D2E/DX2 analytically ! ! D50 D(13,3,11,12) 46.8468 calculate D2E/DX2 analytically ! ! D51 D(13,3,11,20) -64.4071 calculate D2E/DX2 analytically ! ! D52 D(15,3,11,9) 58.2684 calculate D2E/DX2 analytically ! ! D53 D(15,3,11,12) -75.2783 calculate D2E/DX2 analytically ! ! D54 D(15,3,11,20) 173.4678 calculate D2E/DX2 analytically ! ! D55 D(4,3,15,16) -154.6352 calculate D2E/DX2 analytically ! ! D56 D(4,3,15,17) 35.3057 calculate D2E/DX2 analytically ! ! D57 D(11,3,15,16) 103.5927 calculate D2E/DX2 analytically ! ! D58 D(11,3,15,17) -66.4665 calculate D2E/DX2 analytically ! ! D59 D(13,3,15,16) 0.8073 calculate D2E/DX2 analytically ! ! D60 D(13,3,15,17) -169.2519 calculate D2E/DX2 analytically ! ! D61 D(1,4,7,22) -26.565 calculate D2E/DX2 analytically ! ! D62 D(3,4,7,22) 98.6341 calculate D2E/DX2 analytically ! ! D63 D(8,4,7,22) -145.1059 calculate D2E/DX2 analytically ! ! D64 D(1,5,22,7) -29.126 calculate D2E/DX2 analytically ! ! D65 D(1,5,22,21) 69.293 calculate D2E/DX2 analytically ! ! D66 D(4,7,22,5) 29.136 calculate D2E/DX2 analytically ! ! D67 D(4,7,22,21) -69.2675 calculate D2E/DX2 analytically ! ! D68 D(2,9,11,3) -0.0045 calculate D2E/DX2 analytically ! ! D69 D(2,9,11,12) 103.5219 calculate D2E/DX2 analytically ! ! D70 D(2,9,11,20) -110.7798 calculate D2E/DX2 analytically ! ! D71 D(10,9,11,3) -103.5126 calculate D2E/DX2 analytically ! ! D72 D(10,9,11,12) 0.0138 calculate D2E/DX2 analytically ! ! D73 D(10,9,11,20) 145.7122 calculate D2E/DX2 analytically ! ! D74 D(19,9,11,3) 110.7755 calculate D2E/DX2 analytically ! ! D75 D(19,9,11,12) -145.6981 calculate D2E/DX2 analytically ! ! D76 D(19,9,11,20) 0.0003 calculate D2E/DX2 analytically ! ! D77 D(2,9,19,21) 112.0873 calculate D2E/DX2 analytically ! ! D78 D(10,9,19,21) -155.3187 calculate D2E/DX2 analytically ! ! D79 D(11,9,19,21) -2.0711 calculate D2E/DX2 analytically ! ! D80 D(3,11,20,21) -112.081 calculate D2E/DX2 analytically ! ! D81 D(9,11,20,21) 2.0707 calculate D2E/DX2 analytically ! ! D82 D(12,11,20,21) 155.3069 calculate D2E/DX2 analytically ! ! D83 D(3,15,17,2) 0.0005 calculate D2E/DX2 analytically ! ! D84 D(3,15,17,18) 170.1656 calculate D2E/DX2 analytically ! ! D85 D(16,15,17,2) -170.1626 calculate D2E/DX2 analytically ! ! D86 D(16,15,17,18) 0.0025 calculate D2E/DX2 analytically ! ! D87 D(9,19,21,20) 3.2764 calculate D2E/DX2 analytically ! ! D88 D(9,19,21,22) -113.8375 calculate D2E/DX2 analytically ! ! D89 D(9,19,21,23) 119.4975 calculate D2E/DX2 analytically ! ! D90 D(11,20,21,19) -3.2762 calculate D2E/DX2 analytically ! ! D91 D(11,20,21,22) 113.8377 calculate D2E/DX2 analytically ! ! D92 D(11,20,21,23) -119.4971 calculate D2E/DX2 analytically ! ! D93 D(19,21,22,5) 26.1439 calculate D2E/DX2 analytically ! ! D94 D(19,21,22,7) 89.6339 calculate D2E/DX2 analytically ! ! D95 D(20,21,22,5) -89.643 calculate D2E/DX2 analytically ! ! D96 D(20,21,22,7) -26.153 calculate D2E/DX2 analytically ! ! D97 D(23,21,22,5) 148.2502 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,7) -148.2598 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.703206 -0.770948 1.434190 2 6 0 1.094309 -1.354804 0.100597 3 6 0 1.093831 1.354797 0.101390 4 6 0 0.703088 0.770019 1.434688 5 1 0 -0.288169 -1.160989 1.740830 6 1 0 1.421880 -1.142909 2.194148 7 1 0 -0.288272 1.159707 1.741806 8 1 0 1.421891 1.141601 2.194713 9 6 0 -0.628123 -0.700132 -0.996432 10 1 0 -0.367861 -1.416039 -1.752715 11 6 0 -0.628244 0.700702 -0.996041 12 1 0 -0.368272 1.417014 -1.752035 13 1 0 0.934022 2.428588 0.008712 14 1 0 0.935086 -2.428644 0.007399 15 6 0 2.023298 0.703577 -0.702319 16 1 0 2.617852 1.249005 -1.428261 17 6 0 2.023543 -0.702756 -0.702721 18 1 0 2.618324 -1.247550 -1.428956 19 8 0 -1.697184 -1.165044 -0.199056 20 8 0 -1.697375 1.164996 -0.198406 21 6 0 -2.361304 -0.000232 0.359087 22 1 0 -2.218399 -0.000523 1.447310 23 1 0 -3.403241 -0.000224 0.012113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507422 0.000000 3 C 2.539239 2.709601 0.000000 4 C 1.540967 2.539237 1.507425 0.000000 5 H 1.108596 2.153874 3.305581 2.192055 0.000000 6 H 1.110128 2.129591 3.275025 2.180077 1.769207 7 H 2.192050 3.305732 2.153888 1.108590 2.320696 8 H 2.180080 3.274854 2.129572 1.110130 2.903831 9 C 2.772251 2.144491 2.897080 3.137485 2.796527 10 H 3.423403 2.361452 3.640300 4.010651 3.503749 11 C 3.137600 2.897397 2.144234 2.772308 3.327463 12 H 4.010894 3.640654 2.361525 3.423685 4.341961 13 H 3.510313 3.787900 1.089567 2.199452 4.168818 14 H 2.199422 1.089573 3.787936 3.510331 2.471454 15 C 2.912308 2.396795 1.390663 2.512801 3.845577 16 H 3.992456 3.382072 2.161866 3.477388 4.929114 17 C 2.512833 1.390670 2.396765 2.912247 3.394839 18 H 3.477417 2.161864 3.382048 3.992389 4.301481 19 O 2.929962 2.813936 3.772218 3.489254 2.397602 20 O 3.489418 3.772571 2.813669 2.930056 3.340165 21 C 3.337824 3.720611 3.720278 3.337769 2.748538 22 H 3.021507 3.823839 3.823514 3.021420 2.271260 23 H 4.413528 4.697943 4.697628 4.413494 3.746934 6 7 8 9 10 6 H 0.000000 7 H 2.903666 0.000000 8 H 2.284510 1.769212 0.000000 9 C 3.818162 3.327529 4.216390 0.000000 10 H 4.342292 4.341944 5.032586 1.073417 0.000000 11 C 4.216541 2.796797 3.818161 1.400834 2.262951 12 H 5.032913 3.504216 4.342506 2.262911 2.833053 13 H 4.215415 2.471371 2.583206 3.638612 4.424780 14 H 2.583013 4.169057 4.215207 2.537529 2.412683 15 C 3.487225 3.394872 2.991045 3.014454 3.363591 16 H 4.502605 4.301495 3.816779 3.810770 4.015247 17 C 2.991251 3.845643 3.486942 2.667884 2.707411 18 H 3.816977 4.929190 4.502274 3.320566 3.008406 19 O 3.931472 3.340127 4.558439 1.412389 2.060086 20 O 4.558562 2.397920 3.931588 2.293218 3.293209 21 C 4.357252 2.748605 4.357278 2.308941 3.230794 22 H 3.887730 2.271179 3.887772 2.998384 3.958325 23 H 5.417453 3.747040 5.417509 3.034520 3.785853 11 12 13 14 15 11 C 0.000000 12 H 1.073413 0.000000 13 H 2.536887 2.412360 0.000000 14 H 3.639189 4.425318 4.857232 0.000000 15 C 2.667762 2.707490 2.160498 3.390975 0.000000 16 H 3.320330 3.008321 2.508304 4.291611 1.085347 17 C 3.014582 3.363817 3.390945 2.160486 1.406333 18 H 3.810945 4.015475 4.291591 2.508264 2.165399 19 O 2.293213 3.293141 4.458767 2.927141 4.193686 20 O 1.412385 2.060046 2.926399 4.459423 3.782888 21 C 2.308934 3.230727 4.108662 4.109386 4.565815 22 H 2.998378 3.958306 4.231773 4.232444 4.807146 23 H 3.034515 3.785739 4.971015 4.971753 5.518430 16 17 18 19 20 16 H 0.000000 17 C 2.165406 0.000000 18 H 2.496555 1.085349 0.000000 19 O 5.094911 3.783014 4.488103 0.000000 20 O 4.487849 4.193812 5.095085 2.330040 0.000000 21 C 5.435734 4.565946 5.435954 1.452366 1.452362 22 H 5.763641 4.807269 5.763842 2.082857 2.082854 23 H 6.315759 5.518562 6.315991 2.076542 2.076544 21 22 23 21 C 0.000000 22 H 1.097566 0.000000 23 H 1.098191 1.861086 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 0.703206 -0.770948 1.434190 2 6 0 1.094309 -1.354804 0.100597 3 6 0 1.093831 1.354797 0.101390 4 6 0 0.703088 0.770019 1.434688 5 1 0 -0.288169 -1.160989 1.740830 6 1 0 1.421880 -1.142909 2.194148 7 1 0 -0.288272 1.159707 1.741806 8 1 0 1.421891 1.141601 2.194713 9 6 0 -0.628123 -0.700132 -0.996432 10 1 0 -0.367861 -1.416039 -1.752715 11 6 0 -0.628244 0.700702 -0.996041 12 1 0 -0.368272 1.417014 -1.752035 13 1 0 0.934022 2.428588 0.008712 14 1 0 0.935086 -2.428644 0.007399 15 6 0 2.023298 0.703577 -0.702319 16 1 0 2.617852 1.249005 -1.428261 17 6 0 2.023543 -0.702756 -0.702721 18 1 0 2.618324 -1.247550 -1.428956 19 8 0 -1.697184 -1.165044 -0.199056 20 8 0 -1.697375 1.164996 -0.198406 21 6 0 -2.361304 -0.000232 0.359087 22 1 0 -2.218399 -0.000523 1.447310 23 1 0 -3.403241 -0.000224 0.012113 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000564 1.0978509 1.0232280 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.328866818053 -1.456880464920 2.710226276432 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.328866818053 -1.456880464920 2.710226276432 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.328866818053 -1.456880464920 2.710226276432 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.328866818053 -1.456880464920 2.710226276432 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.067944303383 -2.560208455813 0.190100733699 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 2.067944303383 -2.560208455813 0.190100733699 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 2.067944303383 -2.560208455813 0.190100733699 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.067944303383 -2.560208455813 0.190100733699 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.067041359665 2.560195363641 0.191599286522 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.067041359665 2.560195363641 0.191599286522 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.067041359665 2.560195363641 0.191599286522 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.067041359665 2.560195363641 0.191599286522 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.328644026785 1.455125144910 2.711167360047 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.328644026785 1.455125144910 2.711167360047 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.328644026785 1.455125144910 2.711167360047 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.328644026785 1.455125144910 2.711167360047 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.544560476652 -2.193951009153 3.289691897820 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -0.544560476652 -2.193951009153 3.289691897820 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 2.686963809467 -2.159784978638 4.146338768928 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 2.686963809467 -2.159784978638 4.146338768928 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -0.544754822642 2.191528868543 3.291536270526 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -0.544754822642 2.191528868543 3.291536270526 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 2.686984887645 2.157313269199 4.147406464193 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 2.686984887645 2.157313269199 4.147406464193 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -1.186980375689 -1.323057449398 -1.882983636134 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 -1.186980375689 -1.323057449398 -1.882983636134 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 -1.186980375689 -1.323057449398 -1.882983636134 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -1.186980375689 -1.323057449398 -1.882983636134 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -0.695156564144 -2.675925649188 -3.312151385092 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -0.695156564144 -2.675925649188 -3.312151385092 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 31 S 6 bf 86 - 86 -1.187208853997 1.324135168252 -1.882244753216 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 32 SP 3 bf 87 - 90 -1.187208853997 1.324135168252 -1.882244753216 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 33 SP 1 bf 91 - 94 -1.187208853997 1.324135168252 -1.882244753216 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 34 D 1 bf 95 - 100 -1.187208853997 1.324135168252 -1.882244753216 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -0.695932880475 2.677768640815 -3.310866371321 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -0.695932880475 2.677768640815 -3.310866371321 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 1.765046252963 4.589366297968 0.016463247979 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 1.765046252963 4.589366297968 0.016463247979 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 1.767056302452 -4.589471946056 0.013982037566 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 1.767056302452 -4.589471946056 0.013982037566 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 3.823479356213 1.329567792911 -1.327190614013 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 3.823479356213 1.329567792911 -1.327190614013 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 3.823479356213 1.329567792911 -1.327190614013 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 3.823479356213 1.329567792911 -1.327190614013 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 4.947023656947 2.360277262335 -2.699022182372 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 4.947023656947 2.360277262335 -2.699022182372 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 3.823942159861 -1.328016428760 -1.327950283918 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 48 SP 3 bf 125 - 128 3.823942159861 -1.328016428760 -1.327950283918 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 49 SP 1 bf 129 - 132 3.823942159861 -1.328016428760 -1.327950283918 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 3.823942159861 -1.328016428760 -1.327950283918 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 4.947915289463 -2.357527963412 -2.700335542035 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 4.947915289463 -2.357527963412 -2.700335542035 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.207212944297 -2.201613669025 -0.376161371199 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 -3.207212944297 -2.201613669025 -0.376161371199 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 -3.207212944297 -2.201613669025 -0.376161371199 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.207212944297 -2.201613669025 -0.376161371199 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.207573584995 2.201523809668 -0.374933049212 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 -3.207573584995 2.201523809668 -0.374933049212 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 -3.207573584995 2.201523809668 -0.374933049212 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.207573584995 2.201523809668 -0.374933049212 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.462217715199 -0.000437908075 0.678576041789 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -4.462217715199 -0.000437908075 0.678576041789 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -4.462217715199 -0.000437908075 0.678576041789 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.462217715199 -0.000437908075 0.678576041789 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -4.192166402216 -0.000987836595 2.735019483296 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -4.192166402216 -0.000987836595 2.735019483296 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -6.431193292918 -0.000422657458 0.022890206557 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -6.431193292918 -0.000422657458 0.022890206557 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.4992760694 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.06D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.481863081 A.U. after 15 cycles NFock= 15 Conv=0.32D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.29D-01 1.73D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.17D-02 2.82D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 8.44D-05 1.56D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.97D-07 6.82D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.37D-10 2.48D-06. 58 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.50D-13 5.82D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.33D-16 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 389 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17043 -19.17042 -10.29325 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18820 -10.18817 -10.18051 -10.18031 -10.16679 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99938 -0.83509 -0.76056 Alpha occ. eigenvalues -- -0.73413 -0.73232 -0.64132 -0.61238 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52755 -0.51145 -0.49356 -0.47096 Alpha occ. eigenvalues -- -0.44316 -0.44292 -0.43499 -0.40647 -0.39957 Alpha occ. eigenvalues -- -0.38839 -0.38588 -0.37217 -0.35579 -0.34715 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31365 -0.27943 -0.20260 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00074 0.01775 0.08053 0.10705 0.11392 Alpha virt. eigenvalues -- 0.12098 0.12597 0.13278 0.14452 0.14639 Alpha virt. eigenvalues -- 0.16448 0.16840 0.17585 0.19158 0.19229 Alpha virt. eigenvalues -- 0.20308 0.22877 0.23537 0.24294 0.25297 Alpha virt. eigenvalues -- 0.30959 0.31384 0.32790 0.35849 0.43747 Alpha virt. eigenvalues -- 0.47155 0.47589 0.49325 0.51332 0.52267 Alpha virt. eigenvalues -- 0.54236 0.54442 0.55283 0.56182 0.57467 Alpha virt. eigenvalues -- 0.60550 0.61899 0.63677 0.64622 0.67782 Alpha virt. eigenvalues -- 0.68827 0.70862 0.72265 0.74507 0.77137 Alpha virt. eigenvalues -- 0.77858 0.80106 0.80766 0.81615 0.83404 Alpha virt. eigenvalues -- 0.85086 0.85166 0.85699 0.88176 0.88272 Alpha virt. eigenvalues -- 0.88866 0.89391 0.89602 0.91401 0.92472 Alpha virt. eigenvalues -- 0.94192 0.95261 1.00792 1.01481 1.02674 Alpha virt. eigenvalues -- 1.03801 1.09771 1.09868 1.12962 1.18742 Alpha virt. eigenvalues -- 1.18869 1.22330 1.23677 1.28181 1.29238 Alpha virt. eigenvalues -- 1.37841 1.37965 1.42827 1.44452 1.45103 Alpha virt. eigenvalues -- 1.48257 1.50283 1.51876 1.53108 1.62213 Alpha virt. eigenvalues -- 1.64717 1.66556 1.71389 1.73666 1.77198 Alpha virt. eigenvalues -- 1.77558 1.79563 1.85592 1.86276 1.89940 Alpha virt. eigenvalues -- 1.91563 1.93145 1.96923 1.98783 1.99398 Alpha virt. eigenvalues -- 2.00538 2.02756 2.03242 2.05750 2.10419 Alpha virt. eigenvalues -- 2.12864 2.15879 2.16382 2.21806 2.24012 Alpha virt. eigenvalues -- 2.25827 2.27020 2.30437 2.31430 2.32077 Alpha virt. eigenvalues -- 2.38543 2.40982 2.41151 2.44514 2.45771 Alpha virt. eigenvalues -- 2.48412 2.52545 2.54766 2.59563 2.62919 Alpha virt. eigenvalues -- 2.67331 2.69130 2.69857 2.70416 2.73702 Alpha virt. eigenvalues -- 2.75654 2.83402 2.84920 2.85996 2.94538 Alpha virt. eigenvalues -- 3.11854 3.14236 4.01456 4.14538 4.14964 Alpha virt. eigenvalues -- 4.25175 4.27633 4.37386 4.41240 4.46801 Alpha virt. eigenvalues -- 4.51210 4.67792 4.94104 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17043 -19.17042 -10.29325 -10.24124 -10.24071 1 1 C 1S 0.00001 -0.00002 -0.00004 -0.00011 -0.00015 2 2S 0.00005 -0.00007 -0.00010 -0.00016 -0.00035 3 2PX -0.00005 0.00001 0.00009 0.00013 0.00014 4 2PY 0.00001 -0.00001 -0.00007 -0.00005 0.00002 5 2PZ -0.00006 -0.00001 0.00002 0.00021 0.00029 6 3S -0.00043 0.00061 0.00078 -0.00016 0.00023 7 3PX 0.00000 -0.00012 -0.00010 -0.00061 -0.00159 8 3PY -0.00039 0.00005 0.00001 0.00020 0.00098 9 3PZ 0.00058 -0.00015 -0.00057 -0.00026 -0.00039 10 4XX 0.00004 -0.00001 -0.00006 -0.00007 -0.00012 11 4YY 0.00002 -0.00001 -0.00005 -0.00011 -0.00012 12 4ZZ 0.00001 -0.00002 -0.00001 -0.00011 -0.00017 13 4XY 0.00000 -0.00001 0.00003 0.00001 -0.00006 14 4XZ 0.00004 0.00000 -0.00003 0.00001 0.00000 15 4YZ 0.00001 -0.00001 0.00002 0.00004 -0.00004 16 2 C 1S -0.00002 0.00000 0.00006 -0.00006 -0.00021 17 2S -0.00015 -0.00001 0.00018 -0.00046 -0.00109 18 2PX -0.00005 -0.00003 -0.00003 0.00004 -0.00002 19 2PY 0.00000 -0.00001 0.00006 -0.00007 -0.00013 20 2PZ 0.00001 0.00001 0.00002 -0.00005 -0.00017 21 3S 0.00141 -0.00006 -0.00117 0.00185 0.00515 22 3PX 0.00020 0.00017 0.00025 -0.00102 -0.00111 23 3PY 0.00065 -0.00004 -0.00082 0.00044 0.00184 24 3PZ -0.00024 -0.00026 -0.00040 -0.00009 -0.00005 25 4XX 0.00004 0.00001 0.00005 -0.00003 -0.00008 26 4YY 0.00000 0.00000 0.00004 -0.00019 -0.00029 27 4ZZ 0.00001 0.00001 0.00006 -0.00012 -0.00021 28 4XY 0.00002 0.00001 0.00003 -0.00008 -0.00014 29 4XZ -0.00002 0.00001 0.00004 0.00010 0.00015 30 4YZ -0.00001 -0.00002 -0.00002 -0.00003 -0.00007 31 3 C 1S 0.00001 -0.00002 0.00006 -0.00006 0.00021 32 2S 0.00008 -0.00013 0.00018 -0.00047 0.00108 33 2PX 0.00000 -0.00005 -0.00003 0.00004 0.00002 34 2PY 0.00001 0.00001 -0.00006 0.00007 -0.00013 35 2PZ 0.00000 0.00002 0.00002 -0.00005 0.00017 36 3S -0.00090 0.00108 -0.00118 0.00190 -0.00514 37 3PX 0.00001 0.00026 0.00025 -0.00103 0.00110 38 3PY 0.00042 -0.00049 0.00082 -0.00045 0.00183 39 3PZ -0.00006 -0.00035 -0.00040 -0.00009 0.00005 40 4XX -0.00002 0.00004 0.00005 -0.00003 0.00008 41 4YY 0.00000 0.00000 0.00004 -0.00019 0.00029 42 4ZZ 0.00000 0.00001 0.00006 -0.00012 0.00021 43 4XY 0.00000 -0.00002 -0.00003 0.00008 -0.00014 44 4XZ 0.00002 -0.00001 0.00004 0.00010 -0.00015 45 4YZ 0.00001 0.00002 0.00002 0.00003 -0.00007 46 4 C 1S -0.00002 0.00000 -0.00004 -0.00011 0.00015 47 2S -0.00009 -0.00001 -0.00010 -0.00016 0.00035 48 2PX 0.00004 -0.00003 0.00009 0.00013 -0.00014 49 2PY 0.00001 0.00000 0.00007 0.00005 0.00002 50 2PZ 0.00003 -0.00005 0.00002 0.00021 -0.00029 51 3S 0.00075 0.00003 0.00078 -0.00016 -0.00023 52 3PX -0.00010 -0.00008 -0.00010 -0.00062 0.00159 53 3PY -0.00028 0.00027 -0.00001 -0.00021 0.00098 54 3PZ -0.00048 0.00037 -0.00057 -0.00027 0.00039 55 4XX -0.00004 0.00003 -0.00006 -0.00007 0.00011 56 4YY -0.00002 0.00001 -0.00005 -0.00011 0.00012 57 4ZZ -0.00002 -0.00001 -0.00001 -0.00011 0.00017 58 4XY 0.00001 0.00000 -0.00003 -0.00001 -0.00006 59 4XZ -0.00002 0.00003 -0.00003 0.00001 0.00000 60 4YZ 0.00001 0.00000 -0.00002 -0.00004 -0.00004 61 5 H 1S 0.00011 -0.00002 -0.00008 -0.00003 -0.00016 62 2S -0.00045 -0.00017 0.00006 -0.00040 -0.00043 63 6 H 1S -0.00004 -0.00001 0.00002 0.00005 0.00012 64 2S -0.00019 0.00004 0.00017 0.00052 0.00088 65 7 H 1S -0.00008 0.00008 -0.00008 -0.00003 0.00016 66 2S 0.00014 -0.00045 0.00006 -0.00040 0.00042 67 8 H 1S 0.00002 -0.00004 0.00002 0.00005 -0.00012 68 2S 0.00014 -0.00013 0.00017 0.00052 -0.00087 69 9 C 1S 0.00001 0.00000 -0.00014 0.69900 0.70553 70 2S 0.00022 0.00015 -0.00042 0.03455 0.03608 71 2PX -0.00025 -0.00004 -0.00001 -0.00033 -0.00027 72 2PY -0.00014 -0.00006 -0.00013 -0.00018 0.00017 73 2PZ 0.00018 0.00004 0.00001 0.00059 0.00072 74 3S -0.00209 -0.00055 0.00097 -0.00785 -0.02205 75 3PX 0.00105 -0.00004 -0.00065 -0.00011 0.00052 76 3PY 0.00067 0.00024 0.00051 0.00069 -0.00572 77 3PZ -0.00090 0.00007 0.00076 -0.00110 -0.00435 78 4XX 0.00014 0.00002 0.00006 -0.00633 -0.00609 79 4YY 0.00012 -0.00006 -0.00004 -0.00636 -0.00574 80 4ZZ 0.00007 0.00000 -0.00005 -0.00628 -0.00599 81 4XY 0.00008 0.00005 -0.00004 0.00008 -0.00005 82 4XZ -0.00009 -0.00001 -0.00016 -0.00016 -0.00012 83 4YZ -0.00006 -0.00005 0.00000 0.00011 0.00002 84 10 H 1S 0.00010 0.00009 0.00006 -0.00022 -0.00016 85 2S 0.00004 0.00011 0.00033 0.00145 0.00018 86 11 C 1S -0.00001 0.00001 -0.00014 0.70515 -0.69938 87 2S -0.00001 0.00027 -0.00042 0.03486 -0.03577 88 2PX 0.00012 -0.00023 -0.00001 -0.00033 0.00027 89 2PY -0.00003 0.00015 0.00013 0.00018 0.00017 90 2PZ -0.00008 0.00017 0.00001 0.00059 -0.00071 91 3S 0.00084 -0.00199 0.00098 -0.00805 0.02198 92 3PX -0.00067 0.00081 -0.00065 -0.00011 -0.00052 93 3PY 0.00022 -0.00068 -0.00051 -0.00063 -0.00572 94 3PZ 0.00061 -0.00067 0.00076 -0.00114 0.00433 95 4XX -0.00007 0.00012 0.00006 -0.00639 0.00604 96 4YY -0.00012 0.00006 -0.00004 -0.00641 0.00569 97 4ZZ -0.00005 0.00005 -0.00005 -0.00634 0.00593 98 4XY 0.00001 -0.00009 0.00004 -0.00008 -0.00006 99 4XZ 0.00005 -0.00008 -0.00016 -0.00016 0.00012 100 4YZ 0.00000 0.00008 0.00000 -0.00011 0.00002 101 12 H 1S 0.00001 0.00013 0.00006 -0.00022 0.00016 102 2S 0.00006 0.00010 0.00033 0.00146 -0.00017 103 13 H 1S 0.00000 0.00002 -0.00001 -0.00009 0.00010 104 2S -0.00008 0.00010 -0.00027 -0.00006 -0.00002 105 14 H 1S 0.00002 0.00001 -0.00001 -0.00008 -0.00010 106 2S 0.00013 0.00000 -0.00027 -0.00006 0.00003 107 15 C 1S -0.00001 0.00002 -0.00002 -0.00010 0.00004 108 2S -0.00007 0.00011 -0.00008 -0.00018 0.00011 109 2PX 0.00000 0.00001 0.00001 0.00007 -0.00004 110 2PY -0.00001 -0.00001 0.00005 0.00002 0.00001 111 2PZ 0.00000 -0.00003 0.00001 0.00001 0.00003 112 3S 0.00087 -0.00114 0.00029 0.00046 0.00133 113 3PX -0.00040 0.00044 -0.00030 -0.00004 -0.00070 114 3PY -0.00024 -0.00003 -0.00026 0.00012 -0.00044 115 3PZ 0.00028 -0.00025 0.00022 -0.00008 0.00075 116 4XX 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 117 4YY -0.00001 0.00002 -0.00003 -0.00007 0.00007 118 4ZZ -0.00002 0.00003 -0.00003 -0.00011 0.00005 119 4XY 0.00000 0.00001 0.00001 -0.00002 0.00001 120 4XZ -0.00001 0.00003 -0.00002 0.00002 -0.00001 121 4YZ 0.00001 -0.00001 0.00000 0.00007 -0.00007 122 16 H 1S 0.00001 0.00002 0.00003 0.00002 0.00003 123 2S 0.00012 -0.00005 0.00014 -0.00020 0.00037 124 17 C 1S 0.00002 0.00000 -0.00002 -0.00010 -0.00004 125 2S 0.00013 0.00001 -0.00008 -0.00017 -0.00011 126 2PX 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0.00002 146 3S 0.01242 0.00403 0.00167 0.00068 0.00466 147 3PX 0.00041 0.00003 -0.00058 0.00050 0.00093 148 3PY 0.00032 0.00020 -0.00011 -0.00053 0.00056 149 3PZ -0.00014 -0.00003 0.00044 -0.00018 -0.00017 150 4XX -0.00778 -0.00262 -0.00017 -0.00020 -0.00038 151 4YY -0.00785 -0.00270 -0.00050 -0.00006 -0.00044 152 4ZZ -0.00779 -0.00261 -0.00007 -0.00015 -0.00042 153 4XY 0.00002 0.00000 0.00018 -0.00006 -0.00013 154 4XZ 0.00004 0.00003 0.00018 0.00029 0.00034 155 4YZ -0.00001 0.00000 -0.00016 0.00007 0.00012 156 20 O 1S -0.31934 0.93995 -0.00008 -0.00005 0.00016 157 2S -0.00821 0.02437 -0.00007 -0.00003 0.00050 158 2PX -0.00007 0.00019 0.00008 -0.00008 0.00004 159 2PY 0.00029 -0.00081 0.00000 -0.00003 -0.00003 160 2PZ 0.00006 -0.00013 -0.00006 0.00006 -0.00002 161 3S -0.00437 0.01231 0.00167 0.00072 -0.00466 162 3PX -0.00022 0.00034 -0.00058 0.00050 -0.00092 163 3PY 0.00004 -0.00037 0.00011 0.00052 0.00057 164 3PZ 0.00006 -0.00013 0.00044 -0.00018 0.00017 165 4XX 0.00267 -0.00777 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0.18521 188 23 H 1S -0.00058 -0.01097 0.22294 189 2S -0.00997 -0.04053 0.11287 0.16170 Gross orbital populations: 1 1 1 C 1S 1.99221 2 2S 0.68102 3 2PX 0.71910 4 2PY 0.68985 5 2PZ 0.69611 6 3S 0.58732 7 3PX 0.33866 8 3PY 0.26391 9 3PZ 0.28326 10 4XX 0.00486 11 4YY -0.00227 12 4ZZ -0.00064 13 4XY 0.00702 14 4XZ 0.00957 15 4YZ 0.00772 16 2 C 1S 1.99281 17 2S 0.70141 18 2PX 0.62542 19 2PY 0.72167 20 2PZ 0.68157 21 3S 0.60320 22 3PX 0.30464 23 3PY 0.25718 24 3PZ 0.25873 25 4XX -0.01401 26 4YY 0.01101 27 4ZZ -0.00501 28 4XY 0.00445 29 4XZ 0.00748 30 4YZ 0.00652 31 3 C 1S 1.99281 32 2S 0.70141 33 2PX 0.62546 34 2PY 0.72165 35 2PZ 0.68156 36 3S 0.60319 37 3PX 0.30457 38 3PY 0.25721 39 3PZ 0.25873 40 4XX -0.01400 41 4YY 0.01100 42 4ZZ -0.00501 43 4XY 0.00445 44 4XZ 0.00748 45 4YZ 0.00652 46 4 C 1S 1.99221 47 2S 0.68102 48 2PX 0.71910 49 2PY 0.68985 50 2PZ 0.69612 51 3S 0.58732 52 3PX 0.33866 53 3PY 0.26387 54 3PZ 0.28329 55 4XX 0.00486 56 4YY -0.00227 57 4ZZ -0.00064 58 4XY 0.00702 59 4XZ 0.00958 60 4YZ 0.00772 61 5 H 1S 0.52755 62 2S 0.32789 63 6 H 1S 0.52593 64 2S 0.33048 65 7 H 1S 0.52756 66 2S 0.32790 67 8 H 1S 0.52593 68 2S 0.33047 69 9 C 1S 1.99238 70 2S 0.70395 71 2PX 0.58745 72 2PY 0.75196 73 2PZ 0.65510 74 3S 0.50407 75 3PX 0.23752 76 3PY 0.17142 77 3PZ 0.27954 78 4XX -0.00693 79 4YY 0.00814 80 4ZZ -0.00342 81 4XY 0.01082 82 4XZ 0.01094 83 4YZ 0.01430 84 10 H 1S 0.53223 85 2S 0.29826 86 11 C 1S 1.99238 87 2S 0.70395 88 2PX 0.58744 89 2PY 0.75204 90 2PZ 0.65504 91 3S 0.50408 92 3PX 0.23750 93 3PY 0.17147 94 3PZ 0.27952 95 4XX -0.00693 96 4YY 0.00816 97 4ZZ -0.00343 98 4XY 0.01082 99 4XZ 0.01094 100 4YZ 0.01430 101 12 H 1S 0.53224 102 2S 0.29826 103 13 H 1S 0.53365 104 2S 0.33918 105 14 H 1S 0.53365 106 2S 0.33920 107 15 C 1S 1.99197 108 2S 0.70230 109 2PX 0.66079 110 2PY 0.74642 111 2PZ 0.67728 112 3S 0.50065 113 3PX 0.30130 114 3PY 0.20195 115 3PZ 0.31650 116 4XX -0.00998 117 4YY 0.00140 118 4ZZ -0.00732 119 4XY 0.00900 120 4XZ 0.00562 121 4YZ 0.00981 122 16 H 1S 0.53332 123 2S 0.35120 124 17 C 1S 1.99197 125 2S 0.70230 126 2PX 0.66078 127 2PY 0.74643 128 2PZ 0.67727 129 3S 0.50065 130 3PX 0.30133 131 3PY 0.20192 132 3PZ 0.31650 133 4XX -0.00998 134 4YY 0.00140 135 4ZZ -0.00732 136 4XY 0.00900 137 4XZ 0.00562 138 4YZ 0.00981 139 18 H 1S 0.53332 140 2S 0.35120 141 19 O 1S 1.99238 142 2S 0.89918 143 2PX 0.93240 144 2PY 0.94936 145 2PZ 1.01545 146 3S 1.02323 147 3PX 0.52032 148 3PY 0.56560 149 3PZ 0.58454 150 4XX 0.00086 151 4YY -0.00163 152 4ZZ -0.00654 153 4XY 0.00754 154 4XZ 0.00382 155 4YZ 0.00628 156 20 O 1S 1.99238 157 2S 0.89917 158 2PX 0.93242 159 2PY 0.94930 160 2PZ 1.01550 161 3S 1.02324 162 3PX 0.52034 163 3PY 0.56555 164 3PZ 0.58458 165 4XX 0.00086 166 4YY -0.00162 167 4ZZ -0.00654 168 4XY 0.00754 169 4XZ 0.00382 170 4YZ 0.00628 171 21 C 1S 1.99201 172 2S 0.71310 173 2PX 0.70869 174 2PY 0.51737 175 2PZ 0.73271 176 3S 0.47411 177 3PX 0.23614 178 3PY 0.10667 179 3PZ 0.25031 180 4XX 0.01193 181 4YY 0.00118 182 4ZZ 0.01379 183 4XY 0.01803 184 4XZ 0.00776 185 4YZ 0.01627 186 22 H 1S 0.53904 187 2S 0.31147 188 23 H 1S 0.53862 189 2S 0.30640 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.061512 0.375302 -0.035369 0.339173 0.352019 0.372524 2 C 0.375302 5.029743 -0.023853 -0.035375 -0.034010 -0.038346 3 C -0.035369 -0.023853 5.029737 0.375295 0.001752 0.002049 4 C 0.339173 -0.035375 0.375295 5.061506 -0.030478 -0.032923 5 H 0.352019 -0.034010 0.001752 -0.030478 0.608709 -0.040776 6 H 0.372524 -0.038346 0.002049 -0.032923 -0.040776 0.604331 7 H -0.030481 0.001754 -0.034003 0.352025 -0.014024 0.004662 8 H -0.032921 0.002047 -0.038346 0.372525 0.004663 -0.013179 9 C -0.009652 0.159166 -0.011954 -0.018644 -0.012459 0.002675 10 H 0.001367 -0.031335 0.001797 0.000292 0.000687 -0.000098 11 C -0.018635 -0.011953 0.159203 -0.009660 0.001401 0.000377 12 H 0.000292 0.001797 -0.031340 0.001370 -0.000069 0.000006 13 H 0.005445 0.000206 0.363141 -0.049997 -0.000175 -0.000125 14 H -0.049999 0.363143 0.000206 0.005445 -0.000702 -0.000811 15 C -0.030722 -0.044498 0.511316 -0.021557 0.000943 0.002113 16 H -0.000187 0.006254 -0.053714 0.005456 0.000016 0.000006 17 C -0.021562 0.511350 -0.044494 -0.030722 0.003918 -0.006112 18 H 0.005456 -0.053713 0.006254 -0.000188 -0.000192 -0.000043 19 O -0.007173 -0.021079 -0.000632 0.001089 0.016362 0.000097 20 O 0.001087 -0.000631 -0.021091 -0.007164 -0.000047 -0.000035 21 C -0.000420 0.000315 0.000315 -0.000419 -0.000780 -0.000022 22 H 0.000556 0.000908 0.000909 0.000553 -0.001633 0.000046 23 H 0.000098 -0.000132 -0.000132 0.000098 0.000316 -0.000002 7 8 9 10 11 12 1 C -0.030481 -0.032921 -0.009652 0.001367 -0.018635 0.000292 2 C 0.001754 0.002047 0.159166 -0.031335 -0.011953 0.001797 3 C -0.034003 -0.038346 -0.011954 0.001797 0.159203 -0.031340 4 C 0.352025 0.372525 -0.018644 0.000292 -0.009660 0.001370 5 H -0.014024 0.004663 -0.012459 0.000687 0.001401 -0.000069 6 H 0.004662 -0.013179 0.002675 -0.000098 0.000377 0.000006 7 H 0.608703 -0.040771 0.001400 -0.000069 -0.012445 0.000686 8 H -0.040771 0.604314 0.000377 0.000006 0.002675 -0.000098 9 C 0.001400 0.000377 4.956484 0.382444 0.452939 -0.039914 10 H -0.000069 0.000006 0.382444 0.551269 -0.039914 -0.001044 11 C -0.012445 0.002675 0.452939 -0.039914 4.956508 0.382448 12 H 0.000686 -0.000098 -0.039914 -0.001044 0.382448 0.551293 13 H -0.000704 -0.000810 0.001872 -0.000049 -0.014298 -0.001374 14 H -0.000175 -0.000125 -0.014279 -0.001369 0.001869 -0.000049 15 C 0.003920 -0.006117 -0.033015 0.002522 -0.034477 -0.006345 16 H -0.000192 -0.000043 -0.000002 0.000003 0.001183 0.000553 17 C 0.000943 0.002115 -0.034443 -0.006345 -0.032995 0.002519 18 H 0.000016 0.000006 0.001183 0.000552 -0.000001 0.000003 19 O -0.000047 -0.000035 0.209171 -0.037953 -0.032246 0.002415 20 O 0.016349 0.000097 -0.032242 0.002415 0.209156 -0.037960 21 C -0.000779 -0.000022 -0.052124 0.005572 -0.052127 0.005572 22 H -0.001631 0.000046 0.005197 -0.000368 0.005197 -0.000368 23 H 0.000316 -0.000002 0.003053 0.000111 0.003053 0.000111 13 14 15 16 17 18 1 C 0.005445 -0.049999 -0.030722 -0.000187 -0.021562 0.005456 2 C 0.000206 0.363143 -0.044498 0.006254 0.511350 -0.053713 3 C 0.363141 0.000206 0.511316 -0.053714 -0.044494 0.006254 4 C -0.049997 0.005445 -0.021557 0.005456 -0.030722 -0.000188 5 H -0.000175 -0.000702 0.000943 0.000016 0.003918 -0.000192 6 H -0.000125 -0.000811 0.002113 0.000006 -0.006112 -0.000043 7 H -0.000704 -0.000175 0.003920 -0.000192 0.000943 0.000016 8 H -0.000810 -0.000125 -0.006117 -0.000043 0.002115 0.000006 9 C 0.001872 -0.014279 -0.033015 -0.000002 -0.034443 0.001183 10 H -0.000049 -0.001369 0.002522 0.000003 -0.006345 0.000552 11 C -0.014298 0.001869 -0.034477 0.001183 -0.032995 -0.000001 12 H -0.001374 -0.000049 -0.006345 0.000553 0.002519 0.000003 13 H 0.610277 -0.000004 -0.041428 -0.007465 0.007153 -0.000136 14 H -0.000004 0.610283 0.007152 -0.000136 -0.041429 -0.007465 15 C -0.041428 0.007152 4.926772 0.368707 0.551190 -0.050673 16 H -0.007465 -0.000136 0.368707 0.622236 -0.050671 -0.007451 17 C 0.007153 -0.041429 0.551190 -0.050671 4.926686 0.368703 18 H -0.000136 -0.007465 -0.050673 -0.007451 0.368703 0.622236 19 O -0.000023 0.001400 0.000993 0.000002 0.001072 -0.000032 20 O 0.001403 -0.000023 0.001073 -0.000032 0.000993 0.000002 21 C -0.000094 -0.000094 -0.000148 0.000000 -0.000148 0.000000 22 H 0.000011 0.000011 -0.000070 0.000000 -0.000070 0.000000 23 H 0.000001 0.000001 0.000013 0.000000 0.000013 0.000000 19 20 21 22 23 1 C -0.007173 0.001087 -0.000420 0.000556 0.000098 2 C -0.021079 -0.000631 0.000315 0.000908 -0.000132 3 C -0.000632 -0.021091 0.000315 0.000909 -0.000132 4 C 0.001089 -0.007164 -0.000419 0.000553 0.000098 5 H 0.016362 -0.000047 -0.000780 -0.001633 0.000316 6 H 0.000097 -0.000035 -0.000022 0.000046 -0.000002 7 H -0.000047 0.016349 -0.000779 -0.001631 0.000316 8 H -0.000035 0.000097 -0.000022 0.000046 -0.000002 9 C 0.209171 -0.032242 -0.052124 0.005197 0.003053 10 H -0.037953 0.002415 0.005572 -0.000368 0.000111 11 C -0.032246 0.209156 -0.052127 0.005197 0.003053 12 H 0.002415 -0.037960 0.005572 -0.000368 0.000111 13 H -0.000023 0.001403 -0.000094 0.000011 0.000001 14 H 0.001400 -0.000023 -0.000094 0.000011 0.000001 15 C 0.000993 0.001073 -0.000148 -0.000070 0.000013 16 H 0.000002 -0.000032 0.000000 0.000000 0.000000 17 C 0.001072 0.000993 -0.000148 -0.000070 0.000013 18 H -0.000032 0.000002 0.000000 0.000000 0.000000 19 O 8.238488 -0.040238 0.246437 -0.047734 -0.037524 20 O -0.040238 8.238527 0.246439 -0.047737 -0.037524 21 C 0.246437 0.246439 4.680540 0.357228 0.364828 22 H -0.047734 -0.047737 0.357228 0.641502 -0.062047 23 H -0.037524 -0.037524 0.364828 -0.062047 0.610376 Mulliken charges: 1 1 C -0.277706 2 C -0.157062 3 C -0.157045 4 C -0.277700 5 H 0.144559 6 H 0.143585 7 H 0.144548 8 H 0.143596 9 C 0.082767 10 H 0.169506 11 C 0.082743 12 H 0.169497 13 H 0.127172 14 H 0.127151 15 C -0.107668 16 H 0.115478 17 C -0.107665 18 H 0.115481 19 O -0.492810 20 O -0.492820 21 C 0.199929 22 H 0.149491 23 H 0.154977 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010437 2 C -0.029911 3 C -0.029873 4 C 0.010443 9 C 0.252272 11 C 0.252239 15 C 0.007810 17 C 0.007816 19 O -0.492810 20 O -0.492820 21 C 0.504396 APT charges: 1 1 C -0.861221 2 C -0.592927 3 C -0.592818 4 C -0.861244 5 H 0.334922 6 H 0.546149 7 H 0.334957 8 H 0.546147 9 C -0.365234 10 H 0.517965 11 C -0.365178 12 H 0.518009 13 H 0.460111 14 H 0.460242 15 C -0.484370 16 H 0.584552 17 C -0.484332 18 H 0.584577 19 O -0.345485 20 O -0.345499 21 C -0.539856 22 H 0.319947 23 H 0.630584 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.019851 2 C -0.132685 3 C -0.132707 4 C 0.019861 9 C 0.152731 11 C 0.152831 15 C 0.100182 17 C 0.100245 19 O -0.345485 20 O -0.345499 21 C 0.410676 Electronic spatial extent (au): = 1390.8073 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3102 Y= 0.0001 Z= -0.2099 Tot= 0.3745 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8585 YY= -66.1589 ZZ= -61.7279 XY= 0.0001 XZ= -2.6006 YZ= -0.0018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2767 YY= -1.5771 ZZ= 2.8538 XY= 0.0001 XZ= -2.6006 YZ= -0.0018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.8768 YYY= 0.0044 ZZZ= -2.9512 XYY= 5.2681 XXY= -0.0051 XXZ= 1.4963 XZZ= -3.9434 YZZ= -0.0012 YYZ= -5.0908 XYZ= 0.0032 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5589 YYYY= -454.7140 ZZZZ= -407.1477 XXXY= 0.0091 XXXZ= -19.5267 YYYX= -0.0059 YYYZ= -0.0045 ZZZX= 0.3734 ZZZY= 0.0071 XXYY= -253.5415 XXZZ= -216.4243 YYZZ= -137.9496 XXYZ= -0.0073 YYXZ= -3.5035 ZZXY= -0.0026 N-N= 6.604992760694D+02 E-N=-2.486052678953D+03 KE= 4.958096876215D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170430 29.026843 2 O -19.170424 29.026955 3 O -10.293250 15.889667 4 O -10.241237 15.882509 5 O -10.240709 15.893946 6 O -10.188200 15.891529 7 O -10.188175 15.884958 8 O -10.180507 15.882656 9 O -10.180311 15.889291 10 O -10.166795 15.876190 11 O -10.166282 15.886106 12 O -1.088070 2.283542 13 O -0.999378 2.767628 14 O -0.835090 1.394707 15 O -0.760564 1.677536 16 O -0.734135 1.497494 17 O -0.732317 1.513685 18 O -0.641316 1.900755 19 O -0.612377 1.610816 20 O -0.599427 1.542420 21 O -0.587124 1.401528 22 O -0.527546 1.247089 23 O -0.511450 1.103870 24 O -0.493560 1.049626 25 O -0.470957 1.359546 26 O -0.443157 1.027888 27 O -0.442925 1.608473 28 O -0.434989 1.690080 29 O -0.406472 1.392591 30 O -0.399573 1.219052 31 O -0.388393 1.811896 32 O -0.385878 1.223215 33 O -0.372173 1.422827 34 O -0.355794 1.385022 35 O -0.347152 2.473927 36 O -0.324462 1.482199 37 O -0.317522 1.405746 38 O -0.313652 1.774107 39 O -0.279431 1.502791 40 O -0.202600 1.352159 41 O -0.183884 1.751978 42 V 0.000743 1.510808 43 V 0.017748 1.637664 44 V 0.080534 0.954756 45 V 0.107047 1.041315 46 V 0.113924 1.991199 47 V 0.120983 0.961796 48 V 0.125971 1.514012 49 V 0.132784 1.334363 50 V 0.144520 1.274226 51 V 0.146388 1.254148 52 V 0.164478 1.924917 53 V 0.168396 1.646648 54 V 0.175848 1.299195 55 V 0.191585 1.262813 56 V 0.192294 1.997699 57 V 0.203080 1.233070 58 V 0.228770 1.228841 59 V 0.235371 1.167257 60 V 0.242936 1.427130 61 V 0.252975 1.464766 62 V 0.309592 1.689246 63 V 0.313843 1.508019 64 V 0.327898 1.919393 65 V 0.358492 2.545067 66 V 0.437470 1.981489 67 V 0.471548 1.808772 68 V 0.475894 1.813586 69 V 0.493250 1.677341 70 V 0.513318 2.067294 71 V 0.522672 1.954822 72 V 0.542362 2.476077 73 V 0.544423 1.920764 74 V 0.552831 1.951780 75 V 0.561823 2.277030 76 V 0.574666 2.142430 77 V 0.605503 2.269593 78 V 0.618995 1.980558 79 V 0.636773 1.989842 80 V 0.646221 2.490705 81 V 0.677821 2.473496 82 V 0.688271 2.500663 83 V 0.708618 2.479229 84 V 0.722646 2.481096 85 V 0.745066 2.569324 86 V 0.771371 2.526430 87 V 0.778580 2.228722 88 V 0.801062 2.668614 89 V 0.807663 2.458858 90 V 0.816149 2.575287 91 V 0.834043 2.514478 92 V 0.850862 2.703692 93 V 0.851661 2.261005 94 V 0.856987 2.778696 95 V 0.881758 2.806348 96 V 0.882716 2.627010 97 V 0.888657 2.727397 98 V 0.893915 2.460832 99 V 0.896016 2.577739 100 V 0.914006 2.683345 101 V 0.924719 2.584096 102 V 0.941922 2.582423 103 V 0.952608 2.695529 104 V 1.007922 2.239658 105 V 1.014810 2.432016 106 V 1.026743 2.835756 107 V 1.038010 2.336795 108 V 1.097712 3.176056 109 V 1.098682 2.941689 110 V 1.129620 2.461272 111 V 1.187425 2.701436 112 V 1.188686 3.037065 113 V 1.223304 2.411586 114 V 1.236772 2.496507 115 V 1.281806 2.619820 116 V 1.292376 2.575819 117 V 1.378413 2.658463 118 V 1.379649 2.833372 119 V 1.428266 2.612397 120 V 1.444519 2.590202 121 V 1.451032 2.632992 122 V 1.482571 2.611911 123 V 1.502834 2.854374 124 V 1.518757 2.815103 125 V 1.531077 2.760495 126 V 1.622129 2.793467 127 V 1.647165 2.765091 128 V 1.665557 2.877762 129 V 1.713889 2.911240 130 V 1.736660 2.905657 131 V 1.771976 2.929465 132 V 1.775584 3.074890 133 V 1.795628 3.099262 134 V 1.855920 3.223996 135 V 1.862761 3.107584 136 V 1.899403 3.317301 137 V 1.915629 3.229746 138 V 1.931447 3.860397 139 V 1.969232 3.391561 140 V 1.987827 3.402642 141 V 1.993983 3.617230 142 V 2.005383 3.415521 143 V 2.027556 3.666172 144 V 2.032424 3.533248 145 V 2.057497 3.452197 146 V 2.104191 3.470940 147 V 2.128640 3.540910 148 V 2.158793 3.709572 149 V 2.163822 3.695915 150 V 2.218061 3.479252 151 V 2.240116 3.497996 152 V 2.258268 3.596309 153 V 2.270203 3.523026 154 V 2.304366 3.965286 155 V 2.314296 3.629766 156 V 2.320765 3.612439 157 V 2.385429 3.744549 158 V 2.409815 3.825920 159 V 2.411506 3.714480 160 V 2.445136 3.898547 161 V 2.457709 3.856423 162 V 2.484121 3.901048 163 V 2.525452 3.951488 164 V 2.547662 4.030098 165 V 2.595625 4.300137 166 V 2.629192 4.422953 167 V 2.673313 4.227643 168 V 2.691297 4.250925 169 V 2.698574 4.367750 170 V 2.704162 4.335484 171 V 2.737022 4.261364 172 V 2.756543 4.301642 173 V 2.834018 4.415783 174 V 2.849202 4.641407 175 V 2.859957 4.635448 176 V 2.945384 4.770579 177 V 3.118540 4.888197 178 V 3.142362 4.867335 179 V 4.014564 10.856325 180 V 4.145382 10.684717 181 V 4.149636 10.153415 182 V 4.251752 10.325597 183 V 4.276328 10.302855 184 V 4.373857 10.564996 185 V 4.412399 10.414777 186 V 4.468009 10.422311 187 V 4.512098 10.458766 188 V 4.677925 10.784277 189 V 4.941037 11.865244 Total kinetic energy from orbitals= 4.958096876215D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.517 0.000 175.136 -1.187 0.008 128.424 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 -0.000894038 -0.008988049 0.012543710 2 6 -0.019815111 0.001104707 -0.007027125 3 6 -0.019839688 -0.001091524 -0.007044607 4 6 -0.000893381 0.008978840 0.012547152 5 1 0.008484188 0.000242162 -0.003087528 6 1 -0.004647687 0.001713054 -0.004544894 7 1 0.008481397 -0.000238507 -0.003089132 8 1 -0.004650430 -0.001710480 -0.004546947 9 6 -0.001346587 -0.021289827 0.022369351 10 1 -0.003595796 0.005363779 -0.009568933 11 6 -0.001329909 0.021251938 0.022396683 12 1 -0.003582753 -0.005353212 -0.009572216 13 1 0.004485596 0.000270134 0.000214447 14 1 0.004466684 -0.000260518 0.000200284 15 6 0.018782129 -0.018694932 0.000408040 16 1 -0.000351587 0.000821134 -0.002242921 17 6 0.018765626 0.018697961 0.000426039 18 1 -0.000351782 -0.000820306 -0.002242243 19 8 -0.007539852 0.017448828 -0.001526296 20 8 -0.007546452 -0.017449565 -0.001531684 21 6 0.021047093 0.000007414 -0.021551371 22 1 -0.007452979 -0.000000430 -0.001845542 23 1 -0.000674682 -0.000002601 0.008315737 ------------------------------------------------------------------- Cartesian Forces: Max 0.022396683 RMS 0.010083418 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015343202 RMS 0.003646450 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04347 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01351 0.01369 0.01494 0.01591 Eigenvalues --- 0.01864 0.01977 0.02291 0.02367 0.02511 Eigenvalues --- 0.02913 0.03109 0.03317 0.03321 0.03727 Eigenvalues --- 0.04193 0.04292 0.04731 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05787 0.06217 0.06465 Eigenvalues --- 0.08244 0.08438 0.08848 0.09479 0.11215 Eigenvalues --- 0.11795 0.12189 0.12733 0.15494 0.16233 Eigenvalues --- 0.16925 0.18887 0.23095 0.23916 0.25540 Eigenvalues --- 0.26083 0.27580 0.28274 0.29851 0.30386 Eigenvalues --- 0.31019 0.32082 0.33255 0.33974 0.35165 Eigenvalues --- 0.35185 0.36042 0.36146 0.38805 0.38928 Eigenvalues --- 0.40716 0.40998 0.43347 Eigenvectors required to have negative eigenvalues: R9 R5 D73 D75 D78 1 -0.55207 -0.55206 -0.18643 0.18641 0.13881 D82 R17 D71 D69 D55 1 -0.13881 0.13838 -0.11765 0.11765 0.11478 RFO step: Lambda0=4.443775986D-03 Lambda=-1.42284257D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.696 Iteration 1 RMS(Cart)= 0.03190730 RMS(Int)= 0.00050417 Iteration 2 RMS(Cart)= 0.00052621 RMS(Int)= 0.00021445 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84861 0.00305 0.00000 0.00834 0.00847 2.85708 R2 2.91201 0.00339 0.00000 0.02076 0.02069 2.93269 R3 2.09494 -0.00749 0.00000 -0.01617 -0.01602 2.07892 R4 2.09784 -0.00669 0.00000 -0.01456 -0.01456 2.08328 R5 4.05250 0.00078 0.00000 0.17515 0.17532 4.22782 R6 2.05900 -0.00041 0.00000 -0.00085 -0.00085 2.05815 R7 2.62798 0.01534 0.00000 -0.00359 -0.00383 2.62415 R8 2.84862 0.00305 0.00000 0.00835 0.00847 2.85709 R9 4.05201 0.00078 0.00000 0.17513 0.17529 4.22731 R10 2.05898 -0.00041 0.00000 -0.00084 -0.00084 2.05814 R11 2.62797 0.01534 0.00000 -0.00357 -0.00382 2.62416 R12 2.09493 -0.00748 0.00000 -0.01617 -0.01602 2.07892 R13 2.09784 -0.00670 0.00000 -0.01456 -0.01456 2.08328 R14 4.29206 0.00202 0.00000 0.05759 0.05765 4.34971 R15 4.29191 0.00203 0.00000 0.05761 0.05768 4.34958 R16 2.02846 0.00229 0.00000 0.00379 0.00379 2.03225 R17 2.64719 0.00409 0.00000 -0.01752 -0.01697 2.63022 R18 2.66903 -0.00857 0.00000 -0.02612 -0.02632 2.64271 R19 2.02846 0.00230 0.00000 0.00380 0.00380 2.03226 R20 2.66902 -0.00856 0.00000 -0.02609 -0.02629 2.64273 R21 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R22 2.65758 -0.01366 0.00000 -0.00168 -0.00220 2.65539 R23 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R24 2.74457 -0.01321 0.00000 -0.03745 -0.03750 2.70708 R25 2.74457 -0.01321 0.00000 -0.03745 -0.03750 2.70706 R26 2.07410 -0.00233 0.00000 -0.00115 -0.00142 2.07268 R27 2.07528 -0.00199 0.00000 0.00038 0.00038 2.07566 A1 1.96885 -0.00116 0.00000 -0.00094 -0.00131 1.96755 A2 1.91819 -0.00015 0.00000 0.00340 0.00378 1.92198 A3 1.88377 0.00038 0.00000 -0.00509 -0.00513 1.87864 A4 1.93016 0.00093 0.00000 0.00724 0.00706 1.93722 A5 1.91228 0.00039 0.00000 -0.00331 -0.00303 1.90925 A6 1.84594 -0.00035 0.00000 -0.00170 -0.00183 1.84412 A7 1.69707 -0.00309 0.00000 -0.03397 -0.03404 1.66303 A8 2.00368 0.00024 0.00000 0.01006 0.01001 2.01368 A9 2.09763 -0.00051 0.00000 0.00065 0.00116 2.09878 A10 1.71100 0.00004 0.00000 0.00498 0.00549 1.71649 A11 1.66900 0.00669 0.00000 0.03127 0.03104 1.70004 A12 2.10637 -0.00134 0.00000 -0.01238 -0.01279 2.09358 A13 1.69730 -0.00309 0.00000 -0.03400 -0.03406 1.66324 A14 2.00372 0.00024 0.00000 0.01003 0.00998 2.01371 A15 2.09759 -0.00051 0.00000 0.00065 0.00115 2.09873 A16 1.71055 0.00005 0.00000 0.00511 0.00561 1.71617 A17 1.66909 0.00668 0.00000 0.03126 0.03104 1.70013 A18 2.10641 -0.00134 0.00000 -0.01238 -0.01280 2.09361 A19 1.96885 -0.00115 0.00000 -0.00093 -0.00130 1.96756 A20 1.93016 0.00093 0.00000 0.00724 0.00705 1.93721 A21 1.91229 0.00039 0.00000 -0.00332 -0.00304 1.90925 A22 1.91821 -0.00015 0.00000 0.00340 0.00378 1.92200 A23 1.88374 0.00038 0.00000 -0.00509 -0.00513 1.87860 A24 1.84595 -0.00035 0.00000 -0.00170 -0.00183 1.84413 A25 2.14656 -0.00067 0.00000 0.00472 0.00486 2.15142 A26 2.14656 -0.00067 0.00000 0.00472 0.00486 2.15141 A27 1.53286 0.00304 0.00000 0.00497 0.00430 1.53716 A28 1.88095 -0.00064 0.00000 -0.00873 -0.00867 1.87228 A29 1.79123 0.00539 0.00000 0.01993 0.01977 1.81100 A30 2.30119 -0.00511 0.00000 -0.03758 -0.03737 2.26382 A31 1.94094 0.00391 0.00000 0.03389 0.03379 1.97473 A32 1.90598 -0.00242 0.00000 -0.00154 -0.00169 1.90429 A33 1.88086 -0.00062 0.00000 -0.00865 -0.00860 1.87227 A34 1.53317 0.00302 0.00000 0.00489 0.00423 1.53740 A35 1.79119 0.00538 0.00000 0.01994 0.01978 1.81098 A36 2.30111 -0.00511 0.00000 -0.03757 -0.03736 2.26375 A37 1.90599 -0.00243 0.00000 -0.00156 -0.00171 1.90428 A38 1.94089 0.00391 0.00000 0.03389 0.03380 1.97469 A39 2.11455 -0.00009 0.00000 -0.00848 -0.00856 2.10599 A40 2.05846 -0.00022 0.00000 0.00588 0.00565 2.06411 A41 2.09700 -0.00005 0.00000 -0.00222 -0.00237 2.09463 A42 2.05849 -0.00022 0.00000 0.00589 0.00566 2.06415 A43 2.11454 -0.00009 0.00000 -0.00848 -0.00857 2.10597 A44 2.09698 -0.00005 0.00000 -0.00221 -0.00237 2.09462 A45 1.87452 0.00012 0.00000 -0.00452 -0.00452 1.87000 A46 1.87452 0.00012 0.00000 -0.00452 -0.00452 1.87000 A47 1.86179 0.00452 0.00000 0.01073 0.01080 1.87259 A48 1.89788 -0.00030 0.00000 0.00782 0.00758 1.90545 A49 1.88855 0.00114 0.00000 0.01767 0.01731 1.90586 A50 1.89787 -0.00031 0.00000 0.00781 0.00757 1.90545 A51 1.88855 0.00115 0.00000 0.01767 0.01731 1.90587 A52 2.02283 -0.00536 0.00000 -0.05672 -0.05652 1.96631 A53 1.07244 -0.00008 0.00000 -0.00571 -0.00590 1.06654 A54 1.81205 -0.00011 0.00000 -0.00101 -0.00102 1.81103 A55 1.81221 -0.00011 0.00000 -0.00101 -0.00103 1.81118 D1 -1.17331 -0.00265 0.00000 -0.02743 -0.02700 -1.20032 D2 -2.95962 -0.00120 0.00000 -0.01835 -0.01820 -2.97781 D3 0.58679 0.00322 0.00000 -0.01127 -0.01109 0.57570 D4 0.98945 -0.00239 0.00000 -0.01613 -0.01588 0.97357 D5 -0.79685 -0.00093 0.00000 -0.00705 -0.00708 -0.80392 D6 2.74956 0.00349 0.00000 0.00003 0.00004 2.74959 D7 2.99466 -0.00267 0.00000 -0.01917 -0.01889 2.97577 D8 1.20836 -0.00122 0.00000 -0.01009 -0.01009 1.19827 D9 -1.52842 0.00320 0.00000 -0.00301 -0.00297 -1.53140 D10 0.00020 0.00000 0.00000 -0.00001 -0.00001 0.00020 D11 2.15639 -0.00034 0.00000 0.00921 0.00936 2.16574 D12 -2.09868 0.00001 0.00000 0.00937 0.00942 -2.08927 D13 -2.15595 0.00034 0.00000 -0.00921 -0.00937 -2.16532 D14 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D15 2.02834 0.00035 0.00000 0.00016 0.00006 2.02840 D16 2.09913 -0.00001 0.00000 -0.00938 -0.00943 2.08970 D17 -2.02787 -0.00035 0.00000 -0.00017 -0.00007 -2.02794 D18 0.00024 0.00000 0.00000 -0.00001 -0.00001 0.00024 D19 -1.72187 0.00041 0.00000 -0.02540 -0.02542 -1.74729 D20 0.46326 -0.00052 0.00000 -0.01905 -0.01930 0.44395 D21 2.53218 0.00023 0.00000 -0.02018 -0.02027 2.51191 D22 -2.84943 -0.00168 0.00000 -0.02271 -0.02292 -2.87235 D23 1.10295 0.00276 0.00000 0.01805 0.01766 1.12061 D24 -0.90770 0.00326 0.00000 0.01410 0.01401 -0.89369 D25 -0.81750 -0.00211 0.00000 -0.01877 -0.01890 -0.83640 D26 3.13488 0.00234 0.00000 0.02199 0.02168 -3.12663 D27 1.12422 0.00284 0.00000 0.01804 0.01803 1.14226 D28 1.31401 -0.00196 0.00000 -0.02336 -0.02343 1.29059 D29 -1.01679 0.00249 0.00000 0.01741 0.01715 -0.99964 D30 -3.02745 0.00299 0.00000 0.01345 0.01350 -3.01394 D31 -0.61610 -0.00369 0.00000 0.00952 0.00934 -0.60677 D32 2.69895 -0.00134 0.00000 0.04105 0.04103 2.73999 D33 1.15983 -0.00333 0.00000 -0.01114 -0.01144 1.14839 D34 -1.80830 -0.00098 0.00000 0.02040 0.02025 -1.78804 D35 2.95424 0.00061 0.00000 0.01159 0.01129 2.96553 D36 -0.01389 0.00297 0.00000 0.04312 0.04299 0.02910 D37 1.17322 0.00265 0.00000 0.02741 0.02699 1.20021 D38 -0.98956 0.00238 0.00000 0.01612 0.01586 -0.97369 D39 -2.99477 0.00267 0.00000 0.01915 0.01887 -2.97589 D40 2.95915 0.00121 0.00000 0.01846 0.01831 2.97746 D41 0.79637 0.00094 0.00000 0.00716 0.00718 0.80356 D42 -1.20884 0.00123 0.00000 0.01020 0.01020 -1.19864 D43 -0.58712 -0.00322 0.00000 0.01128 0.01109 -0.57603 D44 -2.74990 -0.00349 0.00000 -0.00002 -0.00003 -2.74993 D45 1.52807 -0.00320 0.00000 0.00302 0.00298 1.53105 D46 -1.10279 -0.00276 0.00000 -0.01805 -0.01766 -1.12045 D47 2.84956 0.00168 0.00000 0.02272 0.02293 2.87249 D48 0.90782 -0.00326 0.00000 -0.01409 -0.01400 0.89382 D49 -3.13473 -0.00234 0.00000 -0.02200 -0.02169 3.12677 D50 0.81763 0.00211 0.00000 0.01877 0.01890 0.83653 D51 -1.12412 -0.00284 0.00000 -0.01803 -0.01803 -1.14214 D52 1.01698 -0.00249 0.00000 -0.01742 -0.01717 0.99981 D53 -1.31385 0.00196 0.00000 0.02336 0.02342 -1.29044 D54 3.02758 -0.00299 0.00000 -0.01345 -0.01351 3.01408 D55 -2.69889 0.00134 0.00000 -0.04105 -0.04103 -2.73993 D56 0.61620 0.00369 0.00000 -0.00951 -0.00933 0.60687 D57 1.80803 0.00098 0.00000 -0.02036 -0.02022 1.78781 D58 -1.16006 0.00334 0.00000 0.01118 0.01149 -1.14857 D59 0.01409 -0.00298 0.00000 -0.04323 -0.04310 -0.02901 D60 -2.95400 -0.00062 0.00000 -0.01169 -0.01140 -2.96540 D61 -0.46365 0.00052 0.00000 0.01906 0.01931 -0.44433 D62 1.72149 -0.00041 0.00000 0.02542 0.02544 1.74693 D63 -2.53258 -0.00023 0.00000 0.02020 0.02029 -2.51229 D64 -0.50835 0.00079 0.00000 0.02371 0.02384 -0.48450 D65 1.20939 0.00071 0.00000 0.02210 0.02220 1.23159 D66 0.50852 -0.00079 0.00000 -0.02371 -0.02385 0.48467 D67 -1.20895 -0.00071 0.00000 -0.02211 -0.02221 -1.23115 D68 -0.00008 0.00000 0.00000 0.00001 0.00001 -0.00007 D69 1.80680 0.00098 0.00000 -0.02201 -0.02170 1.78510 D70 -1.93347 -0.00479 0.00000 -0.01811 -0.01786 -1.95133 D71 -1.80664 -0.00098 0.00000 0.02200 0.02168 -1.78495 D72 0.00024 0.00000 0.00000 -0.00002 -0.00002 0.00022 D73 2.54316 -0.00577 0.00000 0.00387 0.00381 2.54697 D74 1.93340 0.00478 0.00000 0.01809 0.01784 1.95124 D75 -2.54291 0.00576 0.00000 -0.00393 -0.00387 -2.54678 D76 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D77 1.95629 0.00008 0.00000 -0.01350 -0.01347 1.94282 D78 -2.71082 0.00651 0.00000 0.00810 0.00835 -2.70247 D79 -0.03615 -0.00082 0.00000 -0.01261 -0.01252 -0.04867 D80 -1.95618 -0.00009 0.00000 0.01346 0.01343 -1.94275 D81 0.03614 0.00082 0.00000 0.01265 0.01257 0.04871 D82 2.71062 -0.00651 0.00000 -0.00806 -0.00831 2.70230 D83 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D84 2.96995 -0.00233 0.00000 -0.03187 -0.03214 2.93781 D85 -2.96990 0.00233 0.00000 0.03186 0.03213 -2.93777 D86 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D87 0.05718 0.00152 0.00000 0.02043 0.02046 0.07765 D88 -1.98684 -0.00038 0.00000 0.00154 0.00163 -1.98520 D89 2.08563 0.00575 0.00000 0.05527 0.05559 2.14122 D90 -0.05718 -0.00152 0.00000 -0.02045 -0.02048 -0.07766 D91 1.98684 0.00038 0.00000 -0.00156 -0.00165 1.98519 D92 -2.08562 -0.00575 0.00000 -0.05529 -0.05561 -2.14123 D93 0.45630 0.00258 0.00000 0.01373 0.01388 0.47018 D94 1.56441 0.00246 0.00000 0.00748 0.00743 1.57183 D95 -1.56457 -0.00246 0.00000 -0.00745 -0.00740 -1.57197 D96 -0.45646 -0.00257 0.00000 -0.01371 -0.01386 -0.47031 D97 2.58745 0.00006 0.00000 0.00314 0.00324 2.59069 D98 -2.58762 -0.00006 0.00000 -0.00312 -0.00322 -2.59084 Item Value Threshold Converged? Maximum Force 0.015343 0.000450 NO RMS Force 0.003646 0.000300 NO Maximum Displacement 0.121876 0.001800 NO RMS Displacement 0.031910 0.001200 NO Predicted change in Energy=-4.916195D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.710022 -0.776411 1.435558 2 6 0 1.135336 -1.360187 0.107339 3 6 0 1.134864 1.360210 0.108126 4 6 0 0.709903 0.775502 1.436055 5 1 0 -0.275658 -1.170724 1.724021 6 1 0 1.412906 -1.142642 2.201827 7 1 0 -0.275773 1.169469 1.724995 8 1 0 1.412912 1.141348 2.202394 9 6 0 -0.689386 -0.695662 -1.003584 10 1 0 -0.418992 -1.382466 -1.785708 11 6 0 -0.689479 0.696191 -1.003180 12 1 0 -0.419331 1.383431 -1.785009 13 1 0 0.998516 2.435996 0.006742 14 1 0 0.999487 -2.435985 0.005380 15 6 0 2.072360 0.702998 -0.677688 16 1 0 2.656477 1.247146 -1.415805 17 6 0 2.072592 -0.702172 -0.678087 18 1 0 2.656923 -1.245698 -1.416494 19 8 0 -1.746631 -1.153746 -0.211063 20 8 0 -1.746818 1.153661 -0.210411 21 6 0 -2.384101 -0.000248 0.350363 22 1 0 -2.236926 -0.000537 1.437260 23 1 0 -3.445317 -0.000261 0.067010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511903 0.000000 3 C 2.551022 2.720397 0.000000 4 C 1.551913 2.551009 1.511909 0.000000 5 H 1.100118 2.154173 3.317576 2.200465 0.000000 6 H 1.102425 2.123971 3.274929 2.181719 1.755089 7 H 2.200458 3.317710 2.154192 1.100115 2.340192 8 H 2.181717 3.274749 2.123951 1.102425 2.902720 9 C 2.813233 2.237265 2.964860 3.173984 2.799409 10 H 3.466776 2.449502 3.677411 4.038687 3.519032 11 C 3.174052 2.965112 2.236995 2.813259 3.330803 12 H 4.038862 3.677691 2.449494 3.466987 4.342539 13 H 3.527648 3.799979 1.089121 2.209858 4.192969 14 H 2.209838 1.089124 3.799997 3.527653 2.486083 15 C 2.917263 2.398128 1.388644 2.515841 3.846067 16 H 4.001717 3.381128 2.156492 3.484926 4.929708 17 C 2.515869 1.388642 2.398100 2.917197 3.391746 18 H 3.484947 2.156480 3.381107 4.001646 4.297498 19 O 2.981424 2.906842 3.837299 3.531226 2.430762 20 O 3.531353 3.837604 2.906581 2.981498 3.362901 21 C 3.369522 3.780863 3.780560 3.369477 2.775335 22 H 3.047374 3.871625 3.871329 3.047300 2.301769 23 H 4.443217 4.778431 4.778140 4.443191 3.763298 6 7 8 9 10 6 H 0.000000 7 H 2.902561 0.000000 8 H 2.283990 1.755095 0.000000 9 C 3.859286 3.330906 4.251183 0.000000 10 H 4.394748 4.342571 5.062654 1.075421 0.000000 11 C 4.251282 2.799658 3.859263 1.391853 2.237483 12 H 5.062905 3.519449 4.394895 2.237450 2.765898 13 H 4.218621 2.486021 2.582387 3.698250 4.450040 14 H 2.582254 4.193168 4.218424 2.626599 2.515945 15 C 3.483228 3.391786 2.986954 3.112829 3.432741 16 H 4.510523 4.297529 3.827403 3.890916 4.063274 17 C 2.987156 3.846123 3.482946 2.781100 2.810270 18 H 3.827591 4.929776 4.510200 3.416259 3.101013 19 O 3.975530 3.362896 4.590745 1.398463 2.072305 20 O 4.590834 2.431053 3.975634 2.273165 3.267510 21 C 4.376100 2.775409 4.376136 2.277901 3.214806 22 H 3.900031 2.301700 3.900083 2.972507 3.949954 23 H 5.428150 3.763401 5.428215 3.037254 3.808110 11 12 13 14 15 11 C 0.000000 12 H 1.075423 0.000000 13 H 2.626060 2.515662 0.000000 14 H 3.698692 4.450447 4.871981 0.000000 15 C 2.780961 2.810280 2.150550 3.386865 0.000000 16 H 3.416025 3.100883 2.487134 4.281453 1.087247 17 C 3.112899 3.432884 3.386846 2.150532 1.405170 18 H 3.891037 4.063430 4.281446 2.487088 2.164478 19 O 2.273167 3.267461 4.524325 3.038445 4.271994 20 O 1.398473 2.072287 3.037827 4.524855 3.873960 21 C 2.277905 3.214764 4.182757 4.183359 4.627255 22 H 2.972502 3.949941 4.295481 4.296050 4.851589 23 H 3.037268 3.808041 5.068198 5.068809 5.611944 16 17 18 19 20 16 H 0.000000 17 C 2.164484 0.000000 18 H 2.492844 1.087248 0.000000 19 O 5.157814 3.874080 4.566488 0.000000 20 O 4.566258 4.272087 5.157954 2.307407 0.000000 21 C 5.484776 4.627366 5.484966 1.432523 1.432517 22 H 5.800179 4.851693 5.800353 2.070566 2.070555 23 H 6.402082 5.612056 6.402284 2.072048 2.072052 21 22 23 21 C 0.000000 22 H 1.096816 0.000000 23 H 1.098393 1.826963 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 0.736071 -0.776354 1.424609 2 6 0 1.142212 -1.360201 0.090434 3 6 0 1.141804 1.360195 0.091098 4 6 0 0.735989 0.775560 1.425033 5 1 0 -0.245363 -1.170632 1.727248 6 1 0 1.449904 -1.142562 2.180700 7 1 0 -0.245419 1.169560 1.728111 8 1 0 1.449962 1.141428 2.181157 9 6 0 -0.698297 -0.695693 -0.994143 10 1 0 -0.439201 -1.382540 -1.780045 11 6 0 -0.698356 0.696160 -0.993805 12 1 0 -0.439476 1.383358 -1.779474 13 1 0 1.004033 2.435979 -0.008365 14 1 0 1.004889 -2.436001 -0.009507 15 6 0 2.067881 0.702928 -0.708097 16 1 0 2.641324 1.247029 -1.454571 17 6 0 2.068080 -0.702243 -0.708431 18 1 0 2.641713 -1.245815 -1.455146 19 8 0 -1.744035 -1.153718 -0.186465 20 8 0 -1.744167 1.153689 -0.185922 21 6 0 -2.373335 -0.000180 0.384022 22 1 0 -2.210532 -0.000421 1.468688 23 1 0 -3.438520 -0.000185 0.115972 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063343 1.0592614 0.9900083 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 656.3062384753 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 2.1\Exo_Product(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000025 -0.006233 0.000008 Ang= 0.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.486811803 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000206261 -0.002880985 0.004862563 2 6 -0.008655380 0.000591286 -0.003671542 3 6 -0.008668671 -0.000585082 -0.003682464 4 6 0.000206165 0.002877540 0.004863477 5 1 0.003327267 -0.000538735 -0.001799901 6 1 -0.001508198 0.000583280 -0.001409131 7 1 0.003326096 0.000540904 -0.001800877 8 1 -0.001509654 -0.000581915 -0.001409593 9 6 0.000817647 -0.009583918 0.009125824 10 1 -0.001637509 0.002792699 -0.004258856 11 6 0.000822607 0.009567522 0.009139489 12 1 -0.001630934 -0.002788508 -0.004259505 13 1 0.002400951 0.000231592 0.000489544 14 1 0.002389672 -0.000227423 0.000481312 15 6 0.008270881 -0.006058353 0.001188733 16 1 -0.000581334 0.000240191 -0.001146647 17 6 0.008265582 0.006059257 0.001193861 18 1 -0.000581338 -0.000240004 -0.001146272 19 8 -0.004065787 0.005752782 -0.001398485 20 8 -0.004068140 -0.005752591 -0.001401580 21 6 0.007257624 0.000003048 -0.007841135 22 1 -0.003958879 -0.000001602 0.000137792 23 1 -0.000424932 -0.000000985 0.003743393 ------------------------------------------------------------------- Cartesian Forces: Max 0.009583918 RMS 0.004108297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005766531 RMS 0.001410623 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04204 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00737 0.01363 0.01369 0.01493 0.01583 Eigenvalues --- 0.01828 0.01977 0.02291 0.02359 0.02510 Eigenvalues --- 0.02909 0.03108 0.03316 0.03320 0.03727 Eigenvalues --- 0.04171 0.04290 0.04730 0.05029 0.05279 Eigenvalues --- 0.05302 0.05452 0.05633 0.06218 0.06465 Eigenvalues --- 0.08241 0.08399 0.08866 0.09429 0.11209 Eigenvalues --- 0.11789 0.12182 0.12728 0.15492 0.16237 Eigenvalues --- 0.16922 0.18900 0.23091 0.23913 0.25535 Eigenvalues --- 0.26075 0.27577 0.28270 0.29837 0.30386 Eigenvalues --- 0.31002 0.32081 0.33288 0.33984 0.35165 Eigenvalues --- 0.35185 0.36042 0.36146 0.38805 0.38927 Eigenvalues --- 0.40713 0.40997 0.43290 Eigenvectors required to have negative eigenvalues: R9 R5 D73 D75 D78 1 -0.55581 -0.55578 -0.18265 0.18262 0.14310 D82 R17 D69 D71 D55 1 -0.14310 0.13454 0.11438 -0.11438 0.11015 RFO step: Lambda0=7.702024299D-04 Lambda=-3.69493752D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02754876 RMS(Int)= 0.00035409 Iteration 2 RMS(Cart)= 0.00034805 RMS(Int)= 0.00016686 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85708 0.00125 0.00000 0.00510 0.00514 2.86222 R2 2.93269 0.00133 0.00000 0.01206 0.01198 2.94468 R3 2.07892 -0.00230 0.00000 -0.00846 -0.00847 2.07046 R4 2.08328 -0.00213 0.00000 -0.00675 -0.00675 2.07653 R5 4.22782 0.00083 0.00000 0.12848 0.12862 4.35644 R6 2.05815 -0.00012 0.00000 -0.00020 -0.00020 2.05794 R7 2.62415 0.00576 0.00000 -0.00476 -0.00489 2.61927 R8 2.85709 0.00125 0.00000 0.00510 0.00514 2.86224 R9 4.22731 0.00083 0.00000 0.12852 0.12866 4.35596 R10 2.05814 -0.00012 0.00000 -0.00020 -0.00020 2.05794 R11 2.62416 0.00577 0.00000 -0.00475 -0.00488 2.61928 R12 2.07892 -0.00230 0.00000 -0.00846 -0.00846 2.07045 R13 2.08328 -0.00214 0.00000 -0.00675 -0.00675 2.07653 R14 4.34971 0.00153 0.00000 0.07382 0.07382 4.42353 R15 4.34958 0.00153 0.00000 0.07388 0.07388 4.42346 R16 2.03225 0.00090 0.00000 0.00291 0.00291 2.03517 R17 2.63022 0.00242 0.00000 -0.00818 -0.00776 2.62246 R18 2.64271 -0.00220 0.00000 -0.01147 -0.01147 2.63124 R19 2.03226 0.00091 0.00000 0.00292 0.00292 2.03517 R20 2.64273 -0.00220 0.00000 -0.01147 -0.01147 2.63126 R21 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R22 2.65539 -0.00455 0.00000 0.00383 0.00356 2.65894 R23 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R24 2.70708 -0.00402 0.00000 -0.01497 -0.01508 2.69199 R25 2.70706 -0.00402 0.00000 -0.01497 -0.01508 2.69198 R26 2.07268 -0.00059 0.00000 0.00197 0.00182 2.07450 R27 2.07566 -0.00056 0.00000 0.00032 0.00032 2.07598 A1 1.96755 -0.00039 0.00000 -0.00012 -0.00031 1.96724 A2 1.92198 -0.00001 0.00000 -0.00741 -0.00716 1.91482 A3 1.87864 0.00009 0.00000 -0.00033 -0.00037 1.87827 A4 1.93722 0.00030 0.00000 0.01025 0.01011 1.94733 A5 1.90925 0.00015 0.00000 -0.00233 -0.00216 1.90709 A6 1.84412 -0.00013 0.00000 -0.00039 -0.00045 1.84366 A7 1.66303 -0.00130 0.00000 -0.02536 -0.02532 1.63770 A8 2.01368 0.00020 0.00000 0.00483 0.00493 2.01861 A9 2.09878 -0.00030 0.00000 0.00096 0.00119 2.09998 A10 1.71649 0.00018 0.00000 0.01632 0.01655 1.73303 A11 1.70004 0.00292 0.00000 0.02261 0.02248 1.72252 A12 2.09358 -0.00069 0.00000 -0.01169 -0.01212 2.08146 A13 1.66324 -0.00130 0.00000 -0.02541 -0.02537 1.63787 A14 2.01371 0.00020 0.00000 0.00480 0.00491 2.01861 A15 2.09873 -0.00030 0.00000 0.00096 0.00119 2.09993 A16 1.71617 0.00019 0.00000 0.01650 0.01672 1.73289 A17 1.70013 0.00292 0.00000 0.02260 0.02247 1.72260 A18 2.09361 -0.00069 0.00000 -0.01172 -0.01215 2.08146 A19 1.96756 -0.00039 0.00000 -0.00012 -0.00030 1.96725 A20 1.93721 0.00030 0.00000 0.01025 0.01011 1.94732 A21 1.90925 0.00015 0.00000 -0.00233 -0.00216 1.90709 A22 1.92200 -0.00001 0.00000 -0.00741 -0.00716 1.91484 A23 1.87860 0.00009 0.00000 -0.00033 -0.00036 1.87824 A24 1.84413 -0.00013 0.00000 -0.00039 -0.00046 1.84367 A25 2.15142 0.00000 0.00000 0.00514 0.00496 2.15639 A26 2.15141 0.00000 0.00000 0.00513 0.00495 2.15637 A27 1.53716 0.00144 0.00000 0.00833 0.00784 1.54500 A28 1.87228 -0.00034 0.00000 -0.00656 -0.00654 1.86573 A29 1.81100 0.00234 0.00000 0.03136 0.03129 1.84229 A30 2.26382 -0.00235 0.00000 -0.03654 -0.03635 2.22746 A31 1.97473 0.00161 0.00000 0.02150 0.02102 1.99575 A32 1.90429 -0.00096 0.00000 -0.00063 -0.00087 1.90342 A33 1.87227 -0.00033 0.00000 -0.00651 -0.00649 1.86577 A34 1.53740 0.00144 0.00000 0.00823 0.00773 1.54513 A35 1.81098 0.00234 0.00000 0.03138 0.03130 1.84228 A36 2.26375 -0.00235 0.00000 -0.03652 -0.03634 2.22741 A37 1.90428 -0.00096 0.00000 -0.00064 -0.00088 1.90340 A38 1.97469 0.00161 0.00000 0.02151 0.02103 1.99572 A39 2.10599 -0.00008 0.00000 -0.00659 -0.00682 2.09917 A40 2.06411 -0.00015 0.00000 0.00347 0.00335 2.06746 A41 2.09463 0.00001 0.00000 -0.00354 -0.00382 2.09081 A42 2.06415 -0.00015 0.00000 0.00346 0.00334 2.06749 A43 2.10597 -0.00008 0.00000 -0.00659 -0.00681 2.09916 A44 2.09462 0.00001 0.00000 -0.00354 -0.00382 2.09080 A45 1.87000 0.00008 0.00000 -0.00301 -0.00317 1.86684 A46 1.87000 0.00008 0.00000 -0.00301 -0.00316 1.86684 A47 1.87259 0.00166 0.00000 0.00328 0.00294 1.87553 A48 1.90545 -0.00011 0.00000 0.01089 0.01094 1.91639 A49 1.90586 0.00048 0.00000 0.01020 0.01012 1.91597 A50 1.90545 -0.00011 0.00000 0.01090 0.01095 1.91640 A51 1.90587 0.00048 0.00000 0.01019 0.01011 1.91598 A52 1.96631 -0.00221 0.00000 -0.04334 -0.04331 1.92300 A53 1.06654 -0.00019 0.00000 -0.00782 -0.00790 1.05864 A54 1.81103 -0.00015 0.00000 -0.00277 -0.00276 1.80826 A55 1.81118 -0.00015 0.00000 -0.00281 -0.00280 1.80838 D1 -1.20032 -0.00110 0.00000 -0.01964 -0.01942 -1.21974 D2 -2.97781 -0.00069 0.00000 -0.02613 -0.02612 -3.00393 D3 0.57570 0.00147 0.00000 -0.00841 -0.00829 0.56742 D4 0.97357 -0.00100 0.00000 -0.01195 -0.01187 0.96171 D5 -0.80392 -0.00059 0.00000 -0.01844 -0.01856 -0.82249 D6 2.74959 0.00157 0.00000 -0.00071 -0.00073 2.74886 D7 2.97577 -0.00111 0.00000 -0.01644 -0.01629 2.95948 D8 1.19827 -0.00070 0.00000 -0.02293 -0.02299 1.17528 D9 -1.53140 0.00147 0.00000 -0.00520 -0.00515 -1.53655 D10 0.00020 0.00000 0.00000 -0.00003 -0.00003 0.00017 D11 2.16574 -0.00007 0.00000 -0.00203 -0.00194 2.16380 D12 -2.08927 0.00004 0.00000 0.00205 0.00209 -2.08717 D13 -2.16532 0.00007 0.00000 0.00197 0.00188 -2.16344 D14 0.00023 0.00000 0.00000 -0.00003 -0.00003 0.00019 D15 2.02840 0.00011 0.00000 0.00405 0.00400 2.03241 D16 2.08970 -0.00004 0.00000 -0.00212 -0.00216 2.08754 D17 -2.02794 -0.00011 0.00000 -0.00412 -0.00407 -2.03201 D18 0.00024 0.00000 0.00000 -0.00004 -0.00004 0.00020 D19 -1.74729 -0.00017 0.00000 -0.02735 -0.02739 -1.77467 D20 0.44395 -0.00046 0.00000 -0.02551 -0.02574 0.41821 D21 2.51191 -0.00020 0.00000 -0.02312 -0.02323 2.48868 D22 -2.87235 -0.00103 0.00000 -0.02578 -0.02592 -2.89827 D23 1.12061 0.00101 0.00000 0.01167 0.01143 1.13204 D24 -0.89369 0.00115 0.00000 0.00068 0.00067 -0.89302 D25 -0.83640 -0.00107 0.00000 -0.02327 -0.02351 -0.85991 D26 -3.12663 0.00097 0.00000 0.01418 0.01385 -3.11278 D27 1.14226 0.00112 0.00000 0.00319 0.00308 1.14534 D28 1.29059 -0.00100 0.00000 -0.02571 -0.02576 1.26482 D29 -0.99964 0.00104 0.00000 0.01174 0.01159 -0.98805 D30 -3.01394 0.00119 0.00000 0.00075 0.00083 -3.01311 D31 -0.60677 -0.00163 0.00000 0.00769 0.00756 -0.59920 D32 2.73999 -0.00045 0.00000 0.04466 0.04465 2.78463 D33 1.14839 -0.00144 0.00000 -0.00811 -0.00823 1.14016 D34 -1.78804 -0.00026 0.00000 0.02887 0.02885 -1.75919 D35 2.96553 0.00042 0.00000 0.02218 0.02189 2.98742 D36 0.02910 0.00160 0.00000 0.05916 0.05897 0.08807 D37 1.20021 0.00110 0.00000 0.01965 0.01943 1.21964 D38 -0.97369 0.00100 0.00000 0.01196 0.01188 -0.96181 D39 -2.97589 0.00111 0.00000 0.01645 0.01631 -2.95959 D40 2.97746 0.00070 0.00000 0.02632 0.02631 3.00377 D41 0.80356 0.00059 0.00000 0.01862 0.01875 0.82231 D42 -1.19864 0.00070 0.00000 0.02312 0.02318 -1.17547 D43 -0.57603 -0.00147 0.00000 0.00846 0.00833 -0.56769 D44 -2.74993 -0.00157 0.00000 0.00076 0.00078 -2.74915 D45 1.53105 -0.00147 0.00000 0.00525 0.00521 1.53626 D46 -1.12045 -0.00101 0.00000 -0.01171 -0.01147 -1.13192 D47 2.87249 0.00103 0.00000 0.02575 0.02590 2.89839 D48 0.89382 -0.00115 0.00000 -0.00070 -0.00069 0.89313 D49 3.12677 -0.00097 0.00000 -0.01422 -0.01388 3.11289 D50 0.83653 0.00107 0.00000 0.02325 0.02349 0.86001 D51 -1.14214 -0.00112 0.00000 -0.00321 -0.00310 -1.14524 D52 0.99981 -0.00104 0.00000 -0.01178 -0.01164 0.98816 D53 -1.29044 0.00100 0.00000 0.02568 0.02573 -1.26471 D54 3.01408 -0.00119 0.00000 -0.00078 -0.00086 3.01322 D55 -2.73993 0.00045 0.00000 -0.04467 -0.04465 -2.78458 D56 0.60687 0.00163 0.00000 -0.00768 -0.00756 0.59931 D57 1.78781 0.00026 0.00000 -0.02881 -0.02880 1.75901 D58 -1.14857 0.00144 0.00000 0.00817 0.00829 -1.14029 D59 -0.02901 -0.00160 0.00000 -0.05930 -0.05912 -0.08813 D60 -2.96540 -0.00042 0.00000 -0.02232 -0.02203 -2.98743 D61 -0.44433 0.00046 0.00000 0.02558 0.02581 -0.41853 D62 1.74693 0.00017 0.00000 0.02742 0.02745 1.77438 D63 -2.51229 0.00020 0.00000 0.02319 0.02330 -2.48899 D64 -0.48450 0.00060 0.00000 0.03154 0.03152 -0.45298 D65 1.23159 0.00048 0.00000 0.02843 0.02843 1.26002 D66 0.48467 -0.00060 0.00000 -0.03157 -0.03155 0.45312 D67 -1.23115 -0.00048 0.00000 -0.02853 -0.02853 -1.25968 D68 -0.00007 0.00000 0.00000 0.00002 0.00002 -0.00005 D69 1.78510 0.00053 0.00000 -0.01271 -0.01267 1.77242 D70 -1.95133 -0.00209 0.00000 -0.03282 -0.03264 -1.98397 D71 -1.78495 -0.00053 0.00000 0.01266 0.01263 -1.77233 D72 0.00022 0.00000 0.00000 -0.00007 -0.00007 0.00015 D73 2.54697 -0.00262 0.00000 -0.02017 -0.02003 2.52694 D74 1.95124 0.00209 0.00000 0.03282 0.03264 1.98388 D75 -2.54678 0.00262 0.00000 0.02008 0.01994 -2.52683 D76 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D77 1.94282 -0.00021 0.00000 -0.01923 -0.01915 1.92367 D78 -2.70247 0.00289 0.00000 0.00997 0.01048 -2.69199 D79 -0.04867 -0.00057 0.00000 -0.02682 -0.02684 -0.07550 D80 -1.94275 0.00021 0.00000 0.01919 0.01912 -1.92363 D81 0.04871 0.00057 0.00000 0.02685 0.02686 0.07557 D82 2.70230 -0.00289 0.00000 -0.00990 -0.01042 2.69189 D83 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D84 2.93781 -0.00118 0.00000 -0.03712 -0.03728 2.90053 D85 -2.93777 0.00118 0.00000 0.03710 0.03726 -2.90051 D86 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D87 0.07765 0.00102 0.00000 0.04304 0.04321 0.12085 D88 -1.98520 0.00028 0.00000 0.02236 0.02239 -1.96282 D89 2.14122 0.00278 0.00000 0.06251 0.06257 2.20379 D90 -0.07766 -0.00102 0.00000 -0.04305 -0.04322 -0.12088 D91 1.98519 -0.00028 0.00000 -0.02238 -0.02240 1.96279 D92 -2.14123 -0.00278 0.00000 -0.06252 -0.06258 -2.20381 D93 0.47018 0.00106 0.00000 0.01267 0.01271 0.48289 D94 1.57183 0.00082 0.00000 0.00369 0.00367 1.57550 D95 -1.57197 -0.00082 0.00000 -0.00364 -0.00361 -1.57558 D96 -0.47031 -0.00106 0.00000 -0.01262 -0.01266 -0.48297 D97 2.59069 0.00012 0.00000 0.00452 0.00455 2.59524 D98 -2.59084 -0.00012 0.00000 -0.00446 -0.00450 -2.59533 Item Value Threshold Converged? Maximum Force 0.005767 0.000450 NO RMS Force 0.001411 0.000300 NO Maximum Displacement 0.118176 0.001800 NO RMS Displacement 0.027507 0.001200 NO Predicted change in Energy=-1.625670D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721245 -0.779563 1.437873 2 6 0 1.170201 -1.363968 0.114621 3 6 0 1.169755 1.364022 0.115405 4 6 0 0.721116 0.778692 1.438363 5 1 0 -0.261849 -1.182594 1.705296 6 1 0 1.410788 -1.142363 2.212718 7 1 0 -0.261995 1.181383 1.706231 8 1 0 1.410753 1.141116 2.213299 9 6 0 -0.731389 -0.693630 -1.003026 10 1 0 -0.454973 -1.350835 -1.810198 11 6 0 -0.731472 0.694118 -1.002603 12 1 0 -0.455240 1.351803 -1.809451 13 1 0 1.061052 2.443038 0.016079 14 1 0 1.061849 -2.442960 0.014648 15 6 0 2.111454 0.703936 -0.658325 16 1 0 2.676859 1.244981 -1.414561 17 6 0 2.111667 -0.703116 -0.658728 18 1 0 2.677264 -1.243551 -1.415259 19 8 0 -1.797709 -1.148584 -0.231835 20 8 0 -1.797897 1.148451 -0.231170 21 6 0 -2.415281 -0.000279 0.342029 22 1 0 -2.263385 -0.000581 1.429249 23 1 0 -3.488925 -0.000304 0.109384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514624 0.000000 3 C 2.558328 2.727990 0.000000 4 C 1.558256 2.558312 1.514630 0.000000 5 H 1.095638 2.148001 3.326033 2.210004 0.000000 6 H 1.098853 2.123441 3.277008 2.183054 1.748374 7 H 2.209997 3.326142 2.148021 1.095637 2.363978 8 H 2.183052 3.276852 2.123423 1.098852 2.907799 9 C 2.841745 2.305327 3.016483 3.199669 2.791874 10 H 3.501400 2.519185 3.703800 4.058474 3.524812 11 C 3.199695 3.016666 2.305077 2.841739 3.327959 12 H 4.058566 3.703988 2.519094 3.501509 4.337513 13 H 3.538662 3.809845 1.089017 2.215512 4.212924 14 H 2.215507 1.089018 3.809844 3.538659 2.489777 15 C 2.920188 2.399923 1.386062 2.516889 3.844251 16 H 4.007441 3.378614 2.150891 3.490205 4.925712 17 C 2.516914 1.386057 2.399904 2.920133 3.384094 18 H 3.490223 2.150877 3.378602 4.007385 4.287186 19 O 3.044541 2.995816 3.903794 3.584471 2.472347 20 O 3.584553 3.904027 2.995588 3.044583 3.397516 21 C 3.412617 3.842791 3.842546 3.412584 2.809561 22 H 3.084623 3.921298 3.921068 3.084574 2.340833 23 H 4.483041 4.854592 4.854351 4.483019 3.789296 6 7 8 9 10 6 H 0.000000 7 H 2.907667 0.000000 8 H 2.283479 1.748378 0.000000 9 C 3.889896 3.328074 4.277828 0.000000 10 H 4.439412 4.337585 5.087168 1.076964 0.000000 11 C 4.277877 2.792064 3.889854 1.387748 2.215963 12 H 5.087315 3.525111 4.439464 2.215937 2.702638 13 H 4.219318 2.489747 2.577803 3.753679 4.475164 14 H 2.577756 4.213061 4.219171 2.703982 2.612193 15 C 3.484629 3.384131 2.988031 3.186498 3.483596 16 H 4.523218 4.287220 3.843850 3.942554 4.086950 17 C 2.988206 3.844300 3.484396 2.863843 2.886704 18 H 3.844011 4.925774 4.522954 3.477249 3.158859 19 O 4.033650 3.397538 4.638495 1.392392 2.082085 20 O 4.638543 2.472570 4.033722 2.264170 3.247030 21 C 4.409381 2.809628 4.409418 2.263935 3.209188 22 H 3.926453 2.340795 3.926512 2.956905 3.948108 23 H 5.453027 3.789377 5.453085 3.053221 3.835830 11 12 13 14 15 11 C 0.000000 12 H 1.076967 0.000000 13 H 2.703624 2.611991 0.000000 14 H 3.753940 4.475391 4.885999 0.000000 15 C 2.863713 2.886649 2.140711 3.384896 0.000000 16 H 3.477051 3.158702 2.468381 4.272213 1.088258 17 C 3.186527 3.483657 3.384885 2.140704 1.407052 18 H 3.942629 4.087032 4.272213 2.468356 2.164669 19 O 2.264176 3.247003 4.597143 3.148529 4.346870 20 O 1.392405 2.082079 3.148123 4.597479 3.957661 21 C 2.263943 3.209167 4.261565 4.261960 4.689132 22 H 2.956902 3.948102 4.361216 4.361593 4.898318 23 H 3.053241 3.835800 5.165357 5.165761 5.696453 16 17 18 19 20 16 H 0.000000 17 C 2.164672 0.000000 18 H 2.488531 1.088259 0.000000 19 O 5.210543 3.957764 4.629783 0.000000 20 O 4.629598 4.346930 5.210643 2.297035 0.000000 21 C 5.528668 4.689217 5.528815 1.424542 1.424535 22 H 5.834783 4.898396 5.834913 2.072188 2.072183 23 H 6.472251 5.696540 6.472409 2.072484 2.072484 21 22 23 21 C 0.000000 22 H 1.097779 0.000000 23 H 1.098560 1.801108 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 0.771124 -0.779408 1.417313 2 6 0 1.183677 -1.363999 0.082345 3 6 0 1.183365 1.363992 0.082797 4 6 0 0.771072 0.778847 1.417610 5 1 0 -0.204301 -1.182362 1.711589 6 1 0 1.481597 -1.142142 2.173045 7 1 0 -0.204324 1.181616 1.712230 8 1 0 1.481672 1.141337 2.173338 9 6 0 -0.747758 -0.693715 -0.982931 10 1 0 -0.493561 -1.351033 -1.797282 11 6 0 -0.747772 0.694033 -0.982681 12 1 0 -0.493696 1.351605 -1.796869 13 1 0 1.072029 2.443000 -0.013653 14 1 0 1.072585 -2.442999 -0.014489 15 6 0 2.103511 0.703767 -0.716330 16 1 0 2.648032 1.244692 -1.487823 17 6 0 2.103654 -0.703285 -0.716561 18 1 0 2.648315 -1.243840 -1.488218 19 8 0 -1.792594 -1.148525 -0.182791 20 8 0 -1.792669 1.148510 -0.182411 21 6 0 -2.394183 -0.000121 0.407613 22 1 0 -2.212592 -0.000294 1.490268 23 1 0 -3.473791 -0.000126 0.204435 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097679 1.0248087 0.9593926 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.1189073532 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 2.1\Exo_Product(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000040 -0.005304 0.000010 Ang= 0.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488546395 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000471618 0.000036197 0.000448905 2 6 -0.000993269 -0.000057680 -0.000512828 3 6 -0.000994897 0.000060995 -0.000515398 4 6 0.000471036 -0.000036538 0.000449014 5 1 0.000232994 -0.000223274 -0.000410417 6 1 -0.000004745 0.000012776 0.000041866 7 1 0.000232727 0.000223827 -0.000411235 8 1 -0.000005353 -0.000012364 0.000042065 9 6 0.000535945 -0.001383707 0.001108181 10 1 -0.000291291 0.000357737 -0.000553541 11 6 0.000535651 0.001379040 0.001111512 12 1 -0.000289907 -0.000357153 -0.000553245 13 1 0.000299523 0.000082454 0.000331142 14 1 0.000296703 -0.000081951 0.000328741 15 6 0.001322149 -0.000252118 -0.000002396 16 1 0.000002001 -0.000008997 -0.000053419 17 6 0.001322043 0.000251558 -0.000002222 18 1 0.000001619 0.000008978 -0.000053607 19 8 -0.001353505 0.000041616 -0.000357328 20 8 -0.001353845 -0.000040969 -0.000357144 21 6 -0.000132007 0.000000392 -0.000640845 22 1 -0.000255451 -0.000000842 0.000346158 23 1 -0.000049740 0.000000023 0.000216043 ------------------------------------------------------------------- Cartesian Forces: Max 0.001383707 RMS 0.000544092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001014545 RMS 0.000249238 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04111 0.00052 0.00057 0.00208 0.00369 Eigenvalues --- 0.00736 0.01368 0.01421 0.01492 0.01528 Eigenvalues --- 0.01783 0.01977 0.02290 0.02353 0.02509 Eigenvalues --- 0.02903 0.03108 0.03311 0.03319 0.03726 Eigenvalues --- 0.04128 0.04286 0.04727 0.05037 0.05276 Eigenvalues --- 0.05293 0.05448 0.05472 0.06222 0.06463 Eigenvalues --- 0.08232 0.08348 0.08869 0.09356 0.11190 Eigenvalues --- 0.11771 0.12154 0.12716 0.15484 0.16227 Eigenvalues --- 0.16913 0.18889 0.23044 0.23907 0.25521 Eigenvalues --- 0.26043 0.27575 0.28250 0.29814 0.30385 Eigenvalues --- 0.30983 0.32069 0.33289 0.33977 0.35165 Eigenvalues --- 0.35185 0.36041 0.36145 0.38805 0.38926 Eigenvalues --- 0.40705 0.40980 0.43201 Eigenvectors required to have negative eigenvalues: R9 R5 D73 D75 D78 1 0.55812 0.55808 0.17998 -0.17995 -0.14542 D82 R17 D71 D69 D56 1 0.14542 -0.13254 0.11199 -0.11199 -0.10534 RFO step: Lambda0=3.153609990D-06 Lambda=-2.24449860D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00858420 RMS(Int)= 0.00007687 Iteration 2 RMS(Cart)= 0.00006882 RMS(Int)= 0.00004364 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86222 0.00009 0.00000 0.00075 0.00072 2.86295 R2 2.94468 -0.00003 0.00000 0.00035 0.00032 2.94500 R3 2.07046 0.00016 0.00000 -0.00020 -0.00025 2.07021 R4 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R5 4.35644 0.00064 0.00000 0.02309 0.02312 4.37955 R6 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R7 2.61927 0.00101 0.00000 0.00048 0.00048 2.61974 R8 2.86224 0.00009 0.00000 0.00073 0.00069 2.86293 R9 4.35596 0.00064 0.00000 0.02384 0.02387 4.37983 R10 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R11 2.61928 0.00101 0.00000 0.00044 0.00044 2.61972 R12 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R13 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 R14 4.42353 0.00052 0.00000 -0.00019 -0.00021 4.42333 R15 4.42346 0.00052 0.00000 -0.00015 -0.00017 4.42329 R16 2.03517 0.00012 0.00000 0.00059 0.00059 2.03575 R17 2.62246 0.00089 0.00000 0.00196 0.00205 2.62451 R18 2.63124 0.00053 0.00000 0.00107 0.00113 2.63237 R19 2.03517 0.00012 0.00000 0.00057 0.00057 2.03574 R20 2.63126 0.00053 0.00000 0.00100 0.00106 2.63233 R21 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R22 2.65894 -0.00009 0.00000 0.00190 0.00189 2.66083 R23 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R24 2.69199 -0.00013 0.00000 0.00079 0.00075 2.69275 R25 2.69198 -0.00013 0.00000 0.00081 0.00078 2.69276 R26 2.07450 0.00027 0.00000 0.00176 0.00179 2.07629 R27 2.07598 0.00000 0.00000 -0.00088 -0.00088 2.07510 A1 1.96724 0.00007 0.00000 0.00051 0.00051 1.96775 A2 1.91482 0.00000 0.00000 -0.00493 -0.00496 1.90986 A3 1.87827 -0.00003 0.00000 0.00157 0.00159 1.87986 A4 1.94733 -0.00006 0.00000 0.00253 0.00253 1.94986 A5 1.90709 0.00000 0.00000 0.00004 0.00003 1.90712 A6 1.84366 0.00003 0.00000 0.00028 0.00030 1.84396 A7 1.63770 -0.00025 0.00000 -0.00352 -0.00354 1.63417 A8 2.01861 0.00000 0.00000 -0.00184 -0.00183 2.01678 A9 2.09998 -0.00011 0.00000 -0.00065 -0.00065 2.09932 A10 1.73303 0.00002 0.00000 0.00628 0.00628 1.73931 A11 1.72252 0.00058 0.00000 0.00446 0.00447 1.72699 A12 2.08146 -0.00005 0.00000 -0.00067 -0.00071 2.08075 A13 1.63787 -0.00025 0.00000 -0.00373 -0.00374 1.63412 A14 2.01861 0.00000 0.00000 -0.00182 -0.00181 2.01680 A15 2.09993 -0.00011 0.00000 -0.00057 -0.00057 2.09936 A16 1.73289 0.00002 0.00000 0.00638 0.00637 1.73926 A17 1.72260 0.00058 0.00000 0.00431 0.00433 1.72693 A18 2.08146 -0.00005 0.00000 -0.00066 -0.00070 2.08077 A19 1.96725 0.00007 0.00000 0.00049 0.00050 1.96775 A20 1.94732 -0.00006 0.00000 0.00253 0.00254 1.94986 A21 1.90709 0.00000 0.00000 0.00004 0.00003 1.90712 A22 1.91484 0.00000 0.00000 -0.00494 -0.00497 1.90987 A23 1.87824 -0.00003 0.00000 0.00161 0.00163 1.87987 A24 1.84367 0.00003 0.00000 0.00027 0.00028 1.84395 A25 2.15639 0.00021 0.00000 -0.00160 -0.00163 2.15476 A26 2.15637 0.00021 0.00000 -0.00156 -0.00159 2.15478 A27 1.54500 0.00016 0.00000 0.00010 0.00006 1.54506 A28 1.86573 -0.00010 0.00000 -0.00138 -0.00139 1.86435 A29 1.84229 0.00054 0.00000 0.01951 0.01955 1.86184 A30 2.22746 -0.00024 0.00000 -0.00801 -0.00801 2.21945 A31 1.99575 0.00010 0.00000 -0.00082 -0.00089 1.99486 A32 1.90342 -0.00017 0.00000 -0.00083 -0.00095 1.90248 A33 1.86577 -0.00010 0.00000 -0.00151 -0.00151 1.86426 A34 1.54513 0.00016 0.00000 -0.00016 -0.00020 1.54494 A35 1.84228 0.00054 0.00000 0.01949 0.01953 1.86181 A36 2.22741 -0.00024 0.00000 -0.00789 -0.00789 2.21952 A37 1.90340 -0.00017 0.00000 -0.00077 -0.00088 1.90252 A38 1.99572 0.00010 0.00000 -0.00075 -0.00082 1.99490 A39 2.09917 0.00008 0.00000 0.00008 0.00008 2.09925 A40 2.06746 -0.00010 0.00000 0.00030 0.00029 2.06775 A41 2.09081 0.00001 0.00000 -0.00065 -0.00065 2.09016 A42 2.06749 -0.00010 0.00000 0.00024 0.00023 2.06773 A43 2.09916 0.00008 0.00000 0.00011 0.00011 2.09926 A44 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A45 1.86684 -0.00004 0.00000 -0.00115 -0.00137 1.86547 A46 1.86684 -0.00004 0.00000 -0.00116 -0.00138 1.86546 A47 1.87553 0.00038 0.00000 -0.00166 -0.00190 1.87364 A48 1.91639 -0.00023 0.00000 0.00261 0.00272 1.91911 A49 1.91597 -0.00005 0.00000 -0.00021 -0.00017 1.91580 A50 1.91640 -0.00023 0.00000 0.00259 0.00270 1.91910 A51 1.91598 -0.00005 0.00000 -0.00023 -0.00019 1.91579 A52 1.92300 0.00018 0.00000 -0.00304 -0.00310 1.91990 A53 1.05864 -0.00018 0.00000 0.00265 0.00264 1.06129 A54 1.80826 0.00013 0.00000 0.01438 0.01434 1.82260 A55 1.80838 0.00013 0.00000 0.01427 0.01423 1.82261 D1 -1.21974 -0.00022 0.00000 -0.00314 -0.00315 -1.22289 D2 -3.00393 -0.00011 0.00000 -0.00810 -0.00810 -3.01203 D3 0.56742 0.00029 0.00000 -0.00020 -0.00020 0.56722 D4 0.96171 -0.00025 0.00000 -0.00323 -0.00324 0.95847 D5 -0.82249 -0.00014 0.00000 -0.00818 -0.00818 -0.83067 D6 2.74886 0.00025 0.00000 -0.00028 -0.00029 2.74858 D7 2.95948 -0.00023 0.00000 -0.00457 -0.00458 2.95490 D8 1.17528 -0.00012 0.00000 -0.00952 -0.00952 1.16576 D9 -1.53655 0.00027 0.00000 -0.00162 -0.00162 -1.53818 D10 0.00017 0.00000 0.00000 -0.00021 -0.00021 -0.00005 D11 2.16380 0.00000 0.00000 -0.00443 -0.00445 2.15935 D12 -2.08717 0.00000 0.00000 -0.00259 -0.00260 -2.08977 D13 -2.16344 0.00000 0.00000 0.00398 0.00401 -2.15944 D14 0.00019 0.00000 0.00000 -0.00024 -0.00024 -0.00004 D15 2.03241 0.00000 0.00000 0.00160 0.00162 2.03402 D16 2.08754 0.00000 0.00000 0.00212 0.00214 2.08967 D17 -2.03201 0.00000 0.00000 -0.00209 -0.00211 -2.03412 D18 0.00020 0.00000 0.00000 -0.00025 -0.00025 -0.00005 D19 -1.77467 -0.00016 0.00000 -0.00475 -0.00471 -1.77939 D20 0.41821 -0.00011 0.00000 -0.00593 -0.00590 0.41231 D21 2.48868 -0.00013 0.00000 -0.00435 -0.00433 2.48434 D22 -2.89827 -0.00017 0.00000 -0.00775 -0.00777 -2.90604 D23 1.13204 0.00004 0.00000 0.00105 0.00104 1.13309 D24 -0.89302 0.00003 0.00000 -0.00661 -0.00661 -0.89963 D25 -0.85991 -0.00022 0.00000 -0.00941 -0.00944 -0.86935 D26 -3.11278 -0.00001 0.00000 -0.00061 -0.00063 -3.11341 D27 1.14534 -0.00002 0.00000 -0.00828 -0.00828 1.13706 D28 1.26482 -0.00010 0.00000 -0.00707 -0.00708 1.25775 D29 -0.98805 0.00011 0.00000 0.00173 0.00173 -0.98631 D30 -3.01311 0.00010 0.00000 -0.00594 -0.00592 -3.01903 D31 -0.59920 -0.00025 0.00000 0.00035 0.00035 -0.59885 D32 2.78463 -0.00015 0.00000 0.00180 0.00181 2.78644 D33 1.14016 -0.00022 0.00000 -0.00124 -0.00125 1.13892 D34 -1.75919 -0.00012 0.00000 0.00022 0.00021 -1.75898 D35 2.98742 0.00015 0.00000 0.00881 0.00881 2.99623 D36 0.08807 0.00025 0.00000 0.01027 0.01026 0.09834 D37 1.21964 0.00022 0.00000 0.00324 0.00325 1.22290 D38 -0.96181 0.00025 0.00000 0.00334 0.00335 -0.95846 D39 -2.95959 0.00023 0.00000 0.00469 0.00470 -2.95489 D40 3.00377 0.00011 0.00000 0.00820 0.00820 3.01197 D41 0.82231 0.00014 0.00000 0.00830 0.00830 0.83061 D42 -1.17547 0.00013 0.00000 0.00964 0.00964 -1.16582 D43 -0.56769 -0.00029 0.00000 0.00057 0.00057 -0.56712 D44 -2.74915 -0.00025 0.00000 0.00067 0.00068 -2.74848 D45 1.53626 -0.00027 0.00000 0.00202 0.00202 1.53828 D46 -1.13192 -0.00004 0.00000 -0.00117 -0.00116 -1.13308 D47 2.89839 0.00017 0.00000 0.00763 0.00765 2.90604 D48 0.89313 -0.00003 0.00000 0.00650 0.00650 0.89963 D49 3.11289 0.00001 0.00000 0.00050 0.00052 3.11341 D50 0.86001 0.00023 0.00000 0.00930 0.00933 0.86934 D51 -1.14524 0.00002 0.00000 0.00817 0.00817 -1.13707 D52 0.98816 -0.00011 0.00000 -0.00183 -0.00183 0.98633 D53 -1.26471 0.00010 0.00000 0.00697 0.00697 -1.25774 D54 3.01322 -0.00010 0.00000 0.00584 0.00582 3.01904 D55 -2.78458 0.00015 0.00000 -0.00192 -0.00192 -2.78650 D56 0.59931 0.00025 0.00000 -0.00057 -0.00057 0.59874 D57 1.75901 0.00012 0.00000 -0.00002 -0.00002 1.75900 D58 -1.14029 0.00022 0.00000 0.00133 0.00134 -1.13895 D59 -0.08813 -0.00025 0.00000 -0.01010 -0.01009 -0.09823 D60 -2.98743 -0.00015 0.00000 -0.00875 -0.00874 -2.99617 D61 -0.41853 0.00011 0.00000 0.00630 0.00628 -0.41225 D62 1.77438 0.00016 0.00000 0.00510 0.00506 1.77944 D63 -2.48899 0.00013 0.00000 0.00473 0.00471 -2.48428 D64 -0.45298 0.00014 0.00000 0.00672 0.00669 -0.44629 D65 1.26002 0.00019 0.00000 0.01603 0.01604 1.27606 D66 0.45312 -0.00014 0.00000 -0.00689 -0.00686 0.44626 D67 -1.25968 -0.00019 0.00000 -0.01637 -0.01639 -1.27607 D68 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 D69 1.77242 0.00001 0.00000 -0.00514 -0.00516 1.76727 D70 -1.98397 -0.00049 0.00000 -0.02149 -0.02150 -2.00547 D71 -1.77233 -0.00001 0.00000 0.00482 0.00484 -1.76749 D72 0.00015 0.00000 0.00000 -0.00036 -0.00036 -0.00021 D73 2.52694 -0.00050 0.00000 -0.01670 -0.01670 2.51023 D74 1.98388 0.00049 0.00000 0.02163 0.02164 2.00552 D75 -2.52683 0.00050 0.00000 0.01644 0.01644 -2.51039 D76 -0.00004 0.00000 0.00000 0.00010 0.00010 0.00005 D77 1.92367 -0.00006 0.00000 -0.01623 -0.01617 1.90750 D78 -2.69199 0.00041 0.00000 -0.00698 -0.00695 -2.69893 D79 -0.07550 -0.00013 0.00000 -0.02413 -0.02414 -0.09965 D80 -1.92363 0.00006 0.00000 0.01620 0.01614 -1.90749 D81 0.07557 0.00013 0.00000 0.02398 0.02399 0.09956 D82 2.69189 -0.00041 0.00000 0.00723 0.00720 2.69908 D83 -0.00002 0.00000 0.00000 0.00008 0.00008 0.00006 D84 2.90053 -0.00009 0.00000 -0.00127 -0.00127 2.89926 D85 -2.90051 0.00009 0.00000 0.00132 0.00132 -2.89919 D86 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D87 0.12085 0.00025 0.00000 0.03853 0.03856 0.15941 D88 -1.96282 0.00043 0.00000 0.03493 0.03489 -1.92793 D89 2.20379 0.00038 0.00000 0.03716 0.03711 2.24090 D90 -0.12088 -0.00025 0.00000 -0.03848 -0.03850 -0.15938 D91 1.96279 -0.00043 0.00000 -0.03486 -0.03482 1.92797 D92 -2.20381 -0.00038 0.00000 -0.03712 -0.03706 -2.24087 D93 0.48289 0.00017 0.00000 -0.00291 -0.00305 0.47984 D94 1.57550 0.00002 0.00000 0.00406 0.00406 1.57956 D95 -1.57558 -0.00002 0.00000 -0.00400 -0.00400 -1.57958 D96 -0.48297 -0.00017 0.00000 0.00298 0.00311 -0.47986 D97 2.59524 0.00007 0.00000 -0.00344 -0.00351 2.59173 D98 -2.59533 -0.00007 0.00000 0.00354 0.00360 -2.59173 Item Value Threshold Converged? Maximum Force 0.001015 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043438 0.001800 NO RMS Displacement 0.008570 0.001200 NO Predicted change in Energy=-1.125243D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726454 -0.779597 1.438904 2 6 0 1.176729 -1.364861 0.116041 3 6 0 1.176532 1.365004 0.116931 4 6 0 0.726308 0.778828 1.439396 5 1 0 -0.256907 -1.185166 1.700918 6 1 0 1.413452 -1.142443 2.216076 7 1 0 -0.257142 1.184049 1.701627 8 1 0 1.413199 1.141310 2.216836 9 6 0 -0.739849 -0.694206 -1.001115 10 1 0 -0.460643 -1.344739 -1.813131 11 6 0 -0.740031 0.694625 -1.000721 12 1 0 -0.460839 1.345743 -1.812266 13 1 0 1.074439 2.445182 0.022773 14 1 0 1.074879 -2.445008 0.021254 15 6 0 2.118962 0.704418 -0.655900 16 1 0 2.684434 1.244867 -1.412592 17 6 0 2.119099 -0.703635 -0.656338 18 1 0 2.684684 -1.243505 -1.413357 19 8 0 -1.820658 -1.148165 -0.248650 20 8 0 -1.820883 1.147923 -0.247966 21 6 0 -2.426980 -0.000360 0.339031 22 1 0 -2.256785 -0.000658 1.424495 23 1 0 -3.504567 -0.000396 0.127797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515007 0.000000 3 C 2.559198 2.729864 0.000000 4 C 1.558425 2.559209 1.514998 0.000000 5 H 1.095508 2.144629 3.326729 2.211873 0.000000 6 H 1.098918 2.125006 3.278693 2.183273 1.748517 7 H 2.211875 3.326711 2.144628 1.095510 2.369215 8 H 2.183273 3.278742 2.125007 1.098919 2.909968 9 C 2.847987 2.317561 3.027026 3.205549 2.788415 10 H 3.507751 2.530434 3.707854 4.061690 3.523565 11 C 3.205570 3.026980 2.317708 2.848055 3.326541 12 H 4.061630 3.707745 2.530446 3.507709 4.334692 13 H 3.539169 3.812557 1.089071 2.214667 4.215220 14 H 2.214662 1.089071 3.812568 3.539174 2.486389 15 C 2.920545 2.401169 1.386295 2.517000 3.843159 16 H 4.007888 3.379434 2.151195 3.490743 4.924479 17 C 2.516996 1.386309 2.401175 2.920559 3.381410 18 H 3.490740 2.151213 3.379441 4.007901 4.284282 19 O 3.077574 3.027257 3.928462 3.612457 2.499501 20 O 3.612450 3.928392 3.027338 3.077598 3.418695 21 C 3.429443 3.859833 3.859902 3.429456 2.822715 22 H 3.083289 3.919454 3.919493 3.083289 2.340723 23 H 4.497520 4.876108 4.876178 4.497531 3.798116 6 7 8 9 10 6 H 0.000000 7 H 2.910001 0.000000 8 H 2.283753 1.748515 0.000000 9 C 3.897171 3.326509 4.284850 0.000000 10 H 4.448333 4.334709 5.092382 1.077274 0.000000 11 C 4.284868 2.788441 3.897256 1.388831 2.212933 12 H 5.092306 3.523504 4.448312 2.212963 2.690482 13 H 4.218598 2.486386 2.574637 3.767724 4.482245 14 H 2.574597 4.215209 4.218616 2.720990 2.633133 15 C 3.486673 3.381397 2.990250 3.201269 3.491788 16 H 4.525690 4.284265 3.847014 3.956644 4.093653 17 C 2.990193 3.843159 3.486725 2.879678 2.899009 18 H 3.846950 4.924478 4.525740 3.492721 3.172246 19 O 4.066248 3.418682 4.666706 1.392993 2.082278 20 O 4.666713 2.499501 4.066274 2.264797 3.242431 21 C 4.424542 2.822709 4.424538 2.263587 3.210240 22 H 3.924401 2.340706 3.924370 2.943754 3.938896 23 H 5.463706 3.798107 5.463697 3.065857 3.852263 11 12 13 14 15 11 C 0.000000 12 H 1.077269 0.000000 13 H 2.721083 2.633100 0.000000 14 H 3.767709 4.482189 4.890191 0.000000 15 C 2.879729 2.898940 2.140534 3.386374 0.000000 16 H 3.492759 3.172170 2.468423 4.273378 1.088313 17 C 3.201306 3.491733 3.386378 2.140539 1.408053 18 H 3.956677 4.093610 4.273379 2.468439 2.165222 19 O 2.264782 3.242465 4.622488 3.184146 4.372473 20 O 1.392968 2.082280 3.184191 4.622453 3.985660 21 C 2.263567 3.210262 4.282596 4.282559 4.706611 22 H 2.943745 3.938888 4.363944 4.363934 4.896155 23 H 3.065822 3.852300 5.192222 5.192187 5.721452 16 17 18 19 20 16 H 0.000000 17 C 2.165221 0.000000 18 H 2.488372 1.088312 0.000000 19 O 5.232324 3.985662 4.654432 0.000000 20 O 4.654421 4.372471 5.232323 2.296088 0.000000 21 C 5.544847 4.706612 5.544852 1.424940 1.424946 22 H 5.832327 4.896163 5.832340 2.075185 2.075180 23 H 6.498247 5.721454 6.498254 2.072350 2.072347 21 22 23 21 C 0.000000 22 H 1.098725 0.000000 23 H 1.098095 1.799550 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 0.787427 -0.779170 1.416226 2 6 0 1.193993 -1.364929 0.079500 3 6 0 1.194082 1.364935 0.079462 4 6 0 0.787444 0.779255 1.416190 5 1 0 -0.186844 -1.184547 1.710507 6 1 0 1.499525 -1.141826 2.170559 7 1 0 -0.186833 1.184668 1.710414 8 1 0 1.499511 1.141927 2.170547 9 6 0 -0.758151 -0.694451 -0.974389 10 1 0 -0.505803 -1.345287 -1.794909 11 6 0 -0.758189 0.694381 -0.974464 12 1 0 -0.505717 1.345194 -1.794957 13 1 0 1.089056 2.445093 -0.011664 14 1 0 1.088986 -2.445098 -0.011526 15 6 0 2.110581 0.703989 -0.723654 16 1 0 2.650968 1.244122 -1.498679 17 6 0 2.110572 -0.704064 -0.723615 18 1 0 2.650958 -1.244250 -1.498602 19 8 0 -1.813727 -1.148041 -0.186707 20 8 0 -1.813714 1.148047 -0.186801 21 6 0 -2.400329 0.000027 0.420163 22 1 0 -2.194605 0.000078 1.499456 23 1 0 -3.484267 0.000033 0.244405 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093570 1.0139472 0.9497365 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.6375180082 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 2.1\Exo_Product(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000109 -0.002112 0.000024 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488665583 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000278 0.000013765 0.000014303 2 6 0.000356789 0.000047864 -0.000024998 3 6 0.000349421 -0.000043944 -0.000027489 4 6 -0.000000754 -0.000014601 0.000016746 5 1 -0.000010479 0.000089384 0.000077390 6 1 0.000023823 0.000003200 -0.000048244 7 1 -0.000009195 -0.000089592 0.000076277 8 1 0.000023553 -0.000003230 -0.000048553 9 6 -0.000288763 0.000243051 0.000050862 10 1 0.000052667 -0.000006551 0.000047367 11 6 -0.000276573 -0.000243887 0.000055351 12 1 0.000049731 0.000006379 0.000044728 13 1 -0.000033448 -0.000005863 0.000012453 14 1 -0.000035794 0.000006280 0.000010548 15 6 -0.000036721 0.000063114 0.000006302 16 1 0.000016161 0.000007156 0.000024952 17 6 -0.000044154 -0.000064754 0.000007290 18 1 0.000015718 -0.000007432 0.000024503 19 8 -0.000161740 0.000157577 0.000210415 20 8 -0.000165172 -0.000157136 0.000209998 21 6 -0.000090537 -0.000000107 -0.000599983 22 1 0.000195346 -0.000000150 -0.000111405 23 1 0.000070400 -0.000000523 -0.000028812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599983 RMS 0.000132720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000322398 RMS 0.000061871 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04201 0.00052 0.00118 0.00208 0.00369 Eigenvalues --- 0.00705 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01823 0.01977 0.02290 0.02364 0.02508 Eigenvalues --- 0.02904 0.03107 0.03306 0.03319 0.03726 Eigenvalues --- 0.04102 0.04285 0.04726 0.05029 0.05274 Eigenvalues --- 0.05284 0.05447 0.05486 0.06210 0.06462 Eigenvalues --- 0.08226 0.08326 0.08867 0.09323 0.11185 Eigenvalues --- 0.11770 0.12150 0.12713 0.15477 0.16219 Eigenvalues --- 0.16905 0.18875 0.22983 0.23904 0.25514 Eigenvalues --- 0.26025 0.27569 0.28223 0.29810 0.30385 Eigenvalues --- 0.30982 0.32066 0.33283 0.33972 0.35165 Eigenvalues --- 0.35185 0.36041 0.36145 0.38804 0.38926 Eigenvalues --- 0.40703 0.40972 0.43201 Eigenvectors required to have negative eigenvalues: R9 R5 D75 D73 D82 1 -0.56349 -0.56323 0.17301 -0.17297 -0.14701 D78 R17 D69 D71 D56 1 0.14697 0.13290 0.11389 -0.11383 0.10522 RFO step: Lambda0=2.379166949D-06 Lambda=-7.95522439D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00186067 RMS(Int)= 0.00000310 Iteration 2 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86295 -0.00004 0.00000 0.00024 0.00024 2.86319 R2 2.94500 -0.00014 0.00000 -0.00043 -0.00044 2.94456 R3 2.07021 0.00002 0.00000 0.00004 0.00004 2.07025 R4 2.07665 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R5 4.37955 0.00024 0.00000 -0.00178 -0.00178 4.37777 R6 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R7 2.61974 -0.00006 0.00000 0.00038 0.00038 2.62013 R8 2.86293 -0.00004 0.00000 0.00030 0.00030 2.86323 R9 4.37983 0.00024 0.00000 -0.00298 -0.00298 4.37685 R10 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R11 2.61972 -0.00006 0.00000 0.00046 0.00047 2.62018 R12 2.07021 0.00002 0.00000 0.00002 0.00002 2.07023 R13 2.07666 -0.00002 0.00000 -0.00008 -0.00008 2.07658 R14 4.42333 0.00003 0.00000 0.01166 0.01166 4.43499 R15 4.42329 0.00003 0.00000 0.01169 0.01170 4.43499 R16 2.03575 -0.00002 0.00000 0.00001 0.00001 2.03576 R17 2.62451 -0.00016 0.00000 0.00068 0.00068 2.62519 R18 2.63237 -0.00001 0.00000 -0.00024 -0.00024 2.63214 R19 2.03574 -0.00002 0.00000 0.00004 0.00004 2.03578 R20 2.63233 -0.00001 0.00000 -0.00010 -0.00010 2.63223 R21 2.05661 -0.00001 0.00000 -0.00003 -0.00003 2.05659 R22 2.66083 0.00001 0.00000 -0.00050 -0.00050 2.66034 R23 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R24 2.69275 -0.00032 0.00000 -0.00110 -0.00110 2.69164 R25 2.69276 -0.00032 0.00000 -0.00114 -0.00114 2.69161 R26 2.07629 0.00007 0.00000 -0.00014 -0.00014 2.07615 R27 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 A1 1.96775 0.00000 0.00000 -0.00017 -0.00017 1.96758 A2 1.90986 0.00000 0.00000 0.00061 0.00062 1.91048 A3 1.87986 -0.00001 0.00000 -0.00018 -0.00019 1.87967 A4 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94904 A5 1.90712 -0.00001 0.00000 0.00026 0.00026 1.90738 A6 1.84396 0.00003 0.00000 0.00035 0.00035 1.84431 A7 1.63417 -0.00006 0.00000 0.00072 0.00072 1.63488 A8 2.01678 -0.00001 0.00000 -0.00038 -0.00038 2.01641 A9 2.09932 0.00002 0.00000 -0.00026 -0.00026 2.09906 A10 1.73931 -0.00002 0.00000 0.00045 0.00045 1.73975 A11 1.72699 0.00007 0.00000 0.00033 0.00033 1.72733 A12 2.08075 -0.00001 0.00000 -0.00002 -0.00002 2.08073 A13 1.63412 -0.00007 0.00000 0.00096 0.00096 1.63508 A14 2.01680 -0.00001 0.00000 -0.00044 -0.00044 2.01636 A15 2.09936 0.00002 0.00000 -0.00038 -0.00039 2.09897 A16 1.73926 -0.00002 0.00000 0.00049 0.00049 1.73975 A17 1.72693 0.00007 0.00000 0.00058 0.00058 1.72751 A18 2.08077 -0.00001 0.00000 -0.00007 -0.00007 2.08070 A19 1.96775 0.00000 0.00000 -0.00016 -0.00016 1.96759 A20 1.94986 -0.00001 0.00000 -0.00082 -0.00083 1.94903 A21 1.90712 -0.00001 0.00000 0.00027 0.00027 1.90739 A22 1.90987 0.00000 0.00000 0.00061 0.00061 1.91048 A23 1.87987 -0.00001 0.00000 -0.00023 -0.00023 1.87964 A24 1.84395 0.00003 0.00000 0.00038 0.00038 1.84433 A25 2.15476 0.00002 0.00000 0.00109 0.00109 2.15585 A26 2.15478 0.00002 0.00000 0.00103 0.00102 2.15580 A27 1.54506 -0.00007 0.00000 -0.00052 -0.00052 1.54453 A28 1.86435 -0.00002 0.00000 -0.00019 -0.00019 1.86415 A29 1.86184 0.00011 0.00000 0.00296 0.00296 1.86480 A30 2.21945 0.00003 0.00000 -0.00091 -0.00091 2.21854 A31 1.99486 -0.00001 0.00000 -0.00008 -0.00009 1.99478 A32 1.90248 -0.00002 0.00000 -0.00019 -0.00019 1.90229 A33 1.86426 -0.00001 0.00000 0.00009 0.00009 1.86435 A34 1.54494 -0.00007 0.00000 -0.00011 -0.00011 1.54483 A35 1.86181 0.00011 0.00000 0.00304 0.00304 1.86484 A36 2.21952 0.00003 0.00000 -0.00112 -0.00112 2.21839 A37 1.90252 -0.00002 0.00000 -0.00033 -0.00033 1.90219 A38 1.99490 -0.00001 0.00000 -0.00022 -0.00022 1.99468 A39 2.09925 0.00001 0.00000 0.00011 0.00011 2.09936 A40 2.06775 -0.00002 0.00000 -0.00027 -0.00027 2.06749 A41 2.09016 0.00002 0.00000 0.00030 0.00030 2.09046 A42 2.06773 -0.00002 0.00000 -0.00017 -0.00017 2.06755 A43 2.09926 0.00001 0.00000 0.00007 0.00007 2.09933 A44 2.09016 0.00002 0.00000 0.00029 0.00029 2.09045 A45 1.86547 -0.00006 0.00000 -0.00002 -0.00002 1.86545 A46 1.86546 -0.00006 0.00000 0.00000 0.00000 1.86546 A47 1.87364 0.00017 0.00000 0.00068 0.00068 1.87431 A48 1.91911 -0.00013 0.00000 -0.00114 -0.00114 1.91798 A49 1.91580 -0.00001 0.00000 0.00036 0.00036 1.91616 A50 1.91910 -0.00013 0.00000 -0.00109 -0.00109 1.91801 A51 1.91579 -0.00001 0.00000 0.00039 0.00039 1.91618 A52 1.91990 0.00011 0.00000 0.00079 0.00079 1.92068 A53 1.06129 -0.00005 0.00000 -0.00403 -0.00402 1.05726 A54 1.82260 0.00011 0.00000 0.00106 0.00106 1.82366 A55 1.82261 0.00011 0.00000 0.00109 0.00109 1.82370 D1 -1.22289 -0.00005 0.00000 0.00027 0.00027 -1.22262 D2 -3.01203 0.00001 0.00000 -0.00053 -0.00053 -3.01256 D3 0.56722 0.00000 0.00000 0.00105 0.00105 0.56827 D4 0.95847 -0.00006 0.00000 -0.00045 -0.00046 0.95801 D5 -0.83067 -0.00001 0.00000 -0.00125 -0.00126 -0.83193 D6 2.74858 -0.00001 0.00000 0.00032 0.00032 2.74890 D7 2.95490 -0.00003 0.00000 0.00018 0.00017 2.95507 D8 1.16576 0.00002 0.00000 -0.00062 -0.00062 1.16514 D9 -1.53818 0.00002 0.00000 0.00095 0.00095 -1.53722 D10 -0.00005 0.00000 0.00000 0.00025 0.00025 0.00021 D11 2.15935 -0.00001 0.00000 0.00030 0.00030 2.15965 D12 -2.08977 0.00001 0.00000 0.00045 0.00045 -2.08932 D13 -2.15944 0.00001 0.00000 0.00020 0.00020 -2.15924 D14 -0.00004 0.00000 0.00000 0.00025 0.00025 0.00021 D15 2.03402 0.00002 0.00000 0.00040 0.00040 2.03442 D16 2.08967 -0.00001 0.00000 0.00009 0.00009 2.08976 D17 -2.03412 -0.00002 0.00000 0.00013 0.00014 -2.03398 D18 -0.00005 0.00000 0.00000 0.00029 0.00029 0.00023 D19 -1.77939 0.00005 0.00000 0.00520 0.00520 -1.77419 D20 0.41231 0.00004 0.00000 0.00484 0.00484 0.41715 D21 2.48434 0.00004 0.00000 0.00493 0.00493 2.48928 D22 -2.90604 0.00002 0.00000 -0.00129 -0.00129 -2.90733 D23 1.13309 0.00002 0.00000 -0.00009 -0.00009 1.13300 D24 -0.89963 0.00000 0.00000 -0.00122 -0.00122 -0.90085 D25 -0.86935 -0.00001 0.00000 -0.00144 -0.00144 -0.87080 D26 -3.11341 -0.00001 0.00000 -0.00024 -0.00024 -3.11366 D27 1.13706 -0.00003 0.00000 -0.00137 -0.00137 1.13568 D28 1.25775 0.00000 0.00000 -0.00124 -0.00124 1.25651 D29 -0.98631 0.00000 0.00000 -0.00004 -0.00004 -0.98635 D30 -3.01903 -0.00002 0.00000 -0.00117 -0.00117 -3.02020 D31 -0.59885 0.00001 0.00000 -0.00115 -0.00115 -0.60001 D32 2.78644 0.00000 0.00000 -0.00203 -0.00203 2.78441 D33 1.13892 -0.00002 0.00000 -0.00016 -0.00016 1.13875 D34 -1.75898 -0.00003 0.00000 -0.00104 -0.00104 -1.76002 D35 2.99623 0.00000 0.00000 0.00057 0.00057 2.99680 D36 0.09834 -0.00001 0.00000 -0.00031 -0.00031 0.09803 D37 1.22290 0.00005 0.00000 -0.00034 -0.00034 1.22256 D38 -0.95846 0.00006 0.00000 0.00039 0.00039 -0.95807 D39 -2.95489 0.00003 0.00000 -0.00025 -0.00025 -2.95514 D40 3.01197 -0.00001 0.00000 0.00062 0.00062 3.01259 D41 0.83061 0.00001 0.00000 0.00135 0.00135 0.83196 D42 -1.16582 -0.00002 0.00000 0.00071 0.00071 -1.16512 D43 -0.56712 0.00000 0.00000 -0.00153 -0.00153 -0.56865 D44 -2.74848 0.00001 0.00000 -0.00080 -0.00080 -2.74928 D45 1.53828 -0.00002 0.00000 -0.00144 -0.00144 1.53683 D46 -1.13308 -0.00002 0.00000 0.00015 0.00015 -1.13294 D47 2.90604 -0.00002 0.00000 0.00136 0.00136 2.90740 D48 0.89963 0.00000 0.00000 0.00129 0.00129 0.90092 D49 3.11341 0.00001 0.00000 0.00031 0.00031 3.11372 D50 0.86934 0.00001 0.00000 0.00152 0.00152 0.87087 D51 -1.13707 0.00003 0.00000 0.00145 0.00145 -1.13561 D52 0.98633 0.00000 0.00000 0.00007 0.00007 0.98640 D53 -1.25774 0.00000 0.00000 0.00128 0.00128 -1.25645 D54 3.01904 0.00002 0.00000 0.00121 0.00121 3.02025 D55 -2.78650 0.00000 0.00000 0.00224 0.00224 -2.78426 D56 0.59874 -0.00001 0.00000 0.00154 0.00154 0.60028 D57 1.75900 0.00003 0.00000 0.00084 0.00084 1.75984 D58 -1.13895 0.00002 0.00000 0.00014 0.00014 -1.13881 D59 -0.09823 0.00001 0.00000 -0.00008 -0.00008 -0.09831 D60 -2.99617 0.00000 0.00000 -0.00079 -0.00078 -2.99696 D61 -0.41225 -0.00004 0.00000 -0.00522 -0.00522 -0.41747 D62 1.77944 -0.00005 0.00000 -0.00557 -0.00557 1.77388 D63 -2.48428 -0.00004 0.00000 -0.00534 -0.00534 -2.48961 D64 -0.44629 -0.00004 0.00000 -0.00501 -0.00501 -0.45129 D65 1.27606 0.00002 0.00000 -0.00501 -0.00501 1.27105 D66 0.44626 0.00004 0.00000 0.00518 0.00518 0.45144 D67 -1.27607 -0.00002 0.00000 0.00523 0.00523 -1.27084 D68 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D69 1.76727 -0.00010 0.00000 -0.00059 -0.00059 1.76668 D70 -2.00547 -0.00011 0.00000 -0.00343 -0.00343 -2.00890 D71 -1.76749 0.00010 0.00000 0.00127 0.00127 -1.76621 D72 -0.00021 0.00000 0.00000 0.00069 0.00069 0.00048 D73 2.51023 -0.00001 0.00000 -0.00216 -0.00216 2.50808 D74 2.00552 0.00011 0.00000 0.00326 0.00326 2.00877 D75 -2.51039 0.00001 0.00000 0.00267 0.00267 -2.50772 D76 0.00005 0.00000 0.00000 -0.00017 -0.00017 -0.00012 D77 1.90750 0.00008 0.00000 0.00184 0.00184 1.90934 D78 -2.69893 0.00004 0.00000 0.00264 0.00264 -2.69629 D79 -0.09965 0.00005 0.00000 0.00062 0.00062 -0.09903 D80 -1.90749 -0.00008 0.00000 -0.00186 -0.00187 -1.90936 D81 0.09956 -0.00005 0.00000 -0.00034 -0.00034 0.09922 D82 2.69908 -0.00005 0.00000 -0.00314 -0.00314 2.69595 D83 0.00006 0.00000 0.00000 -0.00018 -0.00018 -0.00012 D84 2.89926 0.00001 0.00000 0.00066 0.00066 2.89992 D85 -2.89919 -0.00001 0.00000 -0.00085 -0.00085 -2.90004 D86 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D87 0.15941 -0.00006 0.00000 -0.00073 -0.00073 0.15868 D88 -1.92793 0.00007 0.00000 0.00082 0.00082 -1.92711 D89 2.24090 0.00002 0.00000 0.00034 0.00034 2.24124 D90 -0.15938 0.00006 0.00000 0.00063 0.00063 -0.15875 D91 1.92797 -0.00007 0.00000 -0.00096 -0.00096 1.92701 D92 -2.24087 -0.00002 0.00000 -0.00042 -0.00042 -2.24130 D93 0.47984 0.00003 0.00000 0.00169 0.00169 0.48153 D94 1.57956 0.00001 0.00000 -0.00218 -0.00217 1.57738 D95 -1.57958 -0.00002 0.00000 0.00221 0.00221 -1.57737 D96 -0.47986 -0.00003 0.00000 -0.00166 -0.00166 -0.48151 D97 2.59173 0.00001 0.00000 0.00192 0.00191 2.59365 D98 -2.59173 -0.00001 0.00000 -0.00196 -0.00195 -2.59368 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009825 0.001800 NO RMS Displacement 0.001860 0.001200 NO Predicted change in Energy=-2.787947D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728552 -0.779530 1.439806 2 6 0 1.176740 -1.364625 0.116015 3 6 0 1.176212 1.364654 0.116723 4 6 0 0.728403 0.778664 1.440270 5 1 0 -0.254704 -1.184269 1.703573 6 1 0 1.416860 -1.142620 2.215652 7 1 0 -0.254872 1.183050 1.704481 8 1 0 1.416820 1.141428 2.216167 9 6 0 -0.740060 -0.694327 -0.999016 10 1 0 -0.460422 -1.344053 -1.811535 11 6 0 -0.740060 0.694863 -0.998512 12 1 0 -0.460777 1.345056 -1.810794 13 1 0 1.074378 2.444923 0.023241 14 1 0 1.075126 -2.444849 0.021804 15 6 0 2.118690 0.704295 -0.656683 16 1 0 2.684265 1.245027 -1.413077 17 6 0 2.118888 -0.703494 -0.657083 18 1 0 2.684620 -1.243628 -1.413791 19 8 0 -1.822689 -1.147910 -0.249180 20 8 0 -1.822854 1.147792 -0.248427 21 6 0 -2.430307 -0.000284 0.336098 22 1 0 -2.261567 -0.000646 1.421713 23 1 0 -3.507356 -0.000304 0.122598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515134 0.000000 3 C 2.558999 2.729279 0.000000 4 C 1.558194 2.558973 1.515155 0.000000 5 H 1.095526 2.145204 3.326052 2.211093 0.000000 6 H 1.098881 2.124952 3.278695 2.183237 1.748738 7 H 2.211085 3.326167 2.145217 1.095521 2.367319 8 H 2.183239 3.278503 2.124943 1.098877 2.909572 9 C 2.848145 2.316618 3.025951 3.205652 2.789194 10 H 3.507643 2.529066 3.705920 4.061215 3.524746 11 C 3.205628 3.026183 2.316132 2.847993 3.326856 12 H 4.061376 3.706269 2.528920 3.507758 4.334828 13 H 3.538835 3.812052 1.089078 2.214518 4.214382 14 H 2.214527 1.089076 3.812026 3.538827 2.487138 15 C 2.920529 2.400992 1.386541 2.517070 3.843239 16 H 4.007815 3.379502 2.151470 3.490627 4.924685 17 C 2.517094 1.386512 2.400970 2.920468 3.381979 18 H 3.490645 2.151429 3.379483 4.007757 4.284986 19 O 3.081754 3.029342 3.929411 3.615799 2.504625 20 O 3.615850 3.929710 3.028986 3.081698 3.421682 21 C 3.435664 3.862726 3.862403 3.435608 2.829321 22 H 3.089952 3.922658 3.922418 3.089918 2.346894 23 H 4.503904 4.878747 4.878417 4.503855 3.805391 6 7 8 9 10 6 H 0.000000 7 H 2.909420 0.000000 8 H 2.284049 1.748745 0.000000 9 C 3.897097 3.326988 4.284802 0.000000 10 H 4.447808 4.334844 5.091565 1.077278 0.000000 11 C 4.284799 2.789249 3.896885 1.389190 2.212777 12 H 5.091790 3.525026 4.447836 2.212707 2.689109 13 H 4.218344 2.487127 2.573964 3.767239 4.480888 14 H 2.574015 4.214493 4.218219 2.720533 2.632640 15 C 3.486255 3.382026 2.989477 3.200905 3.490162 16 H 4.524914 4.285037 3.845590 3.957088 4.092818 17 C 2.989696 3.843277 3.486001 2.879339 2.897571 18 H 3.845813 4.924734 4.524644 3.493166 3.171684 19 O 4.070639 3.421727 4.670484 1.392866 2.082113 20 O 4.670484 2.504728 4.070595 2.264780 3.241731 21 C 4.431517 2.829358 4.431540 2.262997 3.209126 22 H 3.932591 2.346895 3.932686 2.942126 3.937354 23 H 5.471167 3.805434 5.471205 3.065553 3.851018 11 12 13 14 15 11 C 0.000000 12 H 1.077290 0.000000 13 H 2.720087 2.632507 0.000000 14 H 3.767458 4.481160 4.889773 0.000000 15 C 2.879130 2.897619 2.140717 3.386220 0.000000 16 H 3.492928 3.171667 2.468703 4.273570 1.088300 17 C 3.200869 3.490312 3.386204 2.140711 1.407790 18 H 3.957100 4.092972 4.273564 2.468671 2.165155 19 O 2.264817 3.241655 4.623382 3.186349 4.373922 20 O 1.392916 2.082104 3.185955 4.623676 3.987371 21 C 2.263040 3.209071 4.284827 4.285177 4.709078 22 H 2.942143 3.937368 4.366356 4.366623 4.899319 23 H 3.065628 3.850928 5.194352 5.194719 5.723298 16 17 18 19 20 16 H 0.000000 17 C 2.165158 0.000000 18 H 2.488655 1.088303 0.000000 19 O 5.233874 3.987471 4.656320 0.000000 20 O 4.656177 4.373968 5.233955 2.295702 0.000000 21 C 5.547004 4.709150 5.547116 1.424357 1.424341 22 H 5.835151 4.899365 5.835226 2.073816 2.073824 23 H 6.499640 5.723374 6.499763 2.072033 2.072036 21 22 23 21 C 0.000000 22 H 1.098651 0.000000 23 H 1.098006 1.799914 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 0.790862 -0.779362 1.416376 2 6 0 1.194487 -1.364649 0.078409 3 6 0 1.194077 1.364630 0.078770 4 6 0 0.790783 0.778832 1.416637 5 1 0 -0.183032 -1.184027 1.712949 6 1 0 1.504731 -1.142376 2.168807 7 1 0 -0.183088 1.183292 1.713546 8 1 0 1.504787 1.141673 2.169017 9 6 0 -0.758525 -0.694425 -0.971953 10 1 0 -0.506252 -1.344269 -1.793287 11 6 0 -0.758459 0.694766 -0.971636 12 1 0 -0.506488 1.344841 -1.792894 13 1 0 1.089210 2.444891 -0.011398 14 1 0 1.089740 -2.444882 -0.012205 15 6 0 2.110127 0.704132 -0.725649 16 1 0 2.650096 1.244741 -1.500616 17 6 0 2.110263 -0.703658 -0.725868 18 1 0 2.650341 -1.243914 -1.501008 19 8 0 -1.815475 -1.147865 -0.186253 20 8 0 -1.815535 1.147836 -0.185802 21 6 0 -2.403130 -0.000139 0.418874 22 1 0 -2.198161 -0.000363 1.498235 23 1 0 -3.486719 -0.000144 0.241530 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100648 1.0129581 0.9488545 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5604189897 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 2.1\Exo_Product(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000107 -0.000344 -0.000026 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668683 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006143 -0.000001863 -0.000033378 2 6 0.000096553 0.000008663 0.000021407 3 6 0.000111537 -0.000011737 0.000024964 4 6 -0.000006669 0.000002688 -0.000038236 5 1 0.000004490 0.000010469 0.000046086 6 1 0.000011840 -0.000000154 -0.000006547 7 1 0.000002353 -0.000010180 0.000047674 8 1 0.000012321 0.000000465 -0.000006234 9 6 -0.000043457 0.000129956 -0.000030931 10 1 0.000020696 -0.000017835 0.000029584 11 6 -0.000064645 -0.000132028 -0.000037932 12 1 0.000025685 0.000017759 0.000033923 13 1 -0.000030410 -0.000006175 -0.000015243 14 1 -0.000026306 0.000005491 -0.000012969 15 6 -0.000038709 0.000053575 0.000006546 16 1 0.000004669 0.000004642 0.000007841 17 6 -0.000027337 -0.000052016 0.000003159 18 1 0.000005088 -0.000004208 0.000008351 19 8 0.000010222 -0.000069626 -0.000021330 20 8 0.000014120 0.000070492 -0.000019429 21 6 -0.000095681 0.000000718 -0.000003151 22 1 0.000016653 0.000000117 0.000010617 23 1 0.000003130 0.000000788 -0.000014772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132028 RMS 0.000039596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049876 RMS 0.000012934 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04019 0.00053 0.00103 0.00209 0.00369 Eigenvalues --- 0.00462 0.01368 0.01439 0.01478 0.01492 Eigenvalues --- 0.01811 0.01977 0.02290 0.02358 0.02509 Eigenvalues --- 0.02906 0.03107 0.03310 0.03319 0.03726 Eigenvalues --- 0.04103 0.04285 0.04726 0.05001 0.05274 Eigenvalues --- 0.05287 0.05447 0.05480 0.06161 0.06462 Eigenvalues --- 0.08226 0.08322 0.08875 0.09331 0.11184 Eigenvalues --- 0.11770 0.12150 0.12713 0.15478 0.16191 Eigenvalues --- 0.16906 0.18892 0.23026 0.23904 0.25516 Eigenvalues --- 0.26022 0.27566 0.28223 0.29802 0.30385 Eigenvalues --- 0.30981 0.32064 0.33287 0.33982 0.35165 Eigenvalues --- 0.35185 0.36041 0.36145 0.38804 0.38926 Eigenvalues --- 0.40703 0.40979 0.43195 Eigenvectors required to have negative eigenvalues: R5 R9 D73 D75 D78 1 -0.56858 -0.56476 -0.17011 0.16837 0.14674 D82 R17 D71 D69 D31 1 -0.14510 0.13201 -0.11897 0.11667 -0.10524 RFO step: Lambda0=2.269050896D-07 Lambda=-1.03101690D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00124101 RMS(Int)= 0.00000177 Iteration 2 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86319 -0.00001 0.00000 0.00005 0.00005 2.86324 R2 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R3 2.07025 0.00002 0.00000 0.00000 0.00000 2.07025 R4 2.07658 0.00000 0.00000 0.00000 0.00000 2.07659 R5 4.37777 0.00004 0.00000 -0.00416 -0.00416 4.37362 R6 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05805 R7 2.62013 -0.00004 0.00000 0.00033 0.00033 2.62046 R8 2.86323 -0.00001 0.00000 -0.00017 -0.00017 2.86306 R9 4.37685 0.00004 0.00000 0.00085 0.00085 4.37771 R10 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05803 R11 2.62018 -0.00004 0.00000 0.00002 0.00002 2.62021 R12 2.07023 0.00002 0.00000 0.00006 0.00006 2.07029 R13 2.07658 0.00000 0.00000 0.00005 0.00005 2.07662 R14 4.43499 0.00002 0.00000 0.00898 0.00898 4.44397 R15 4.43499 0.00001 0.00000 0.00880 0.00880 4.44379 R16 2.03576 -0.00001 0.00000 0.00004 0.00004 2.03580 R17 2.62519 -0.00005 0.00000 0.00005 0.00005 2.62524 R18 2.63214 0.00002 0.00000 0.00032 0.00032 2.63245 R19 2.03578 -0.00001 0.00000 -0.00008 -0.00008 2.03570 R20 2.63223 0.00002 0.00000 -0.00022 -0.00022 2.63201 R21 2.05659 0.00000 0.00000 0.00001 0.00001 2.05660 R22 2.66034 0.00003 0.00000 -0.00006 -0.00006 2.66028 R23 2.05659 0.00000 0.00000 -0.00002 -0.00002 2.05657 R24 2.69164 0.00004 0.00000 0.00025 0.00025 2.69189 R25 2.69161 0.00003 0.00000 0.00042 0.00042 2.69204 R26 2.07615 0.00005 0.00000 0.00001 0.00001 2.07616 R27 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 A1 1.96758 0.00000 0.00000 -0.00003 -0.00003 1.96756 A2 1.91048 0.00001 0.00000 0.00064 0.00064 1.91112 A3 1.87967 -0.00001 0.00000 -0.00035 -0.00035 1.87932 A4 1.94904 -0.00001 0.00000 -0.00016 -0.00017 1.94887 A5 1.90738 0.00000 0.00000 -0.00009 -0.00009 1.90729 A6 1.84431 0.00000 0.00000 -0.00001 -0.00001 1.84430 A7 1.63488 0.00000 0.00000 0.00147 0.00147 1.63635 A8 2.01641 0.00000 0.00000 -0.00009 -0.00009 2.01632 A9 2.09906 0.00000 0.00000 -0.00060 -0.00060 2.09846 A10 1.73975 -0.00001 0.00000 -0.00047 -0.00047 1.73928 A11 1.72733 0.00000 0.00000 0.00045 0.00045 1.72777 A12 2.08073 0.00000 0.00000 0.00005 0.00005 2.08078 A13 1.63508 0.00000 0.00000 0.00036 0.00036 1.63544 A14 2.01636 0.00000 0.00000 0.00015 0.00015 2.01652 A15 2.09897 0.00000 0.00000 -0.00007 -0.00007 2.09890 A16 1.73975 -0.00001 0.00000 -0.00051 -0.00051 1.73924 A17 1.72751 0.00000 0.00000 -0.00056 -0.00056 1.72695 A18 2.08070 0.00000 0.00000 0.00024 0.00024 2.08093 A19 1.96759 0.00000 0.00000 -0.00009 -0.00009 1.96750 A20 1.94903 -0.00001 0.00000 -0.00013 -0.00013 1.94890 A21 1.90739 0.00000 0.00000 -0.00013 -0.00012 1.90726 A22 1.91048 0.00001 0.00000 0.00063 0.00063 1.91111 A23 1.87964 -0.00001 0.00000 -0.00016 -0.00016 1.87948 A24 1.84433 0.00000 0.00000 -0.00014 -0.00014 1.84420 A25 2.15585 0.00001 0.00000 -0.00010 -0.00010 2.15574 A26 2.15580 0.00001 0.00000 0.00022 0.00022 2.15602 A27 1.54453 -0.00002 0.00000 0.00031 0.00031 1.54485 A28 1.86415 0.00000 0.00000 0.00062 0.00062 1.86477 A29 1.86480 0.00000 0.00000 0.00087 0.00086 1.86566 A30 2.21854 0.00001 0.00000 -0.00044 -0.00044 2.21810 A31 1.99478 -0.00002 0.00000 -0.00047 -0.00047 1.99431 A32 1.90229 0.00002 0.00000 -0.00017 -0.00017 1.90211 A33 1.86435 0.00000 0.00000 -0.00050 -0.00050 1.86385 A34 1.54483 -0.00002 0.00000 -0.00134 -0.00134 1.54349 A35 1.86484 0.00000 0.00000 0.00059 0.00059 1.86544 A36 2.21839 0.00001 0.00000 0.00040 0.00039 2.21879 A37 1.90219 0.00002 0.00000 0.00036 0.00036 1.90255 A38 1.99468 -0.00002 0.00000 0.00007 0.00007 1.99475 A39 2.09936 0.00000 0.00000 -0.00004 -0.00004 2.09932 A40 2.06749 0.00000 0.00000 0.00007 0.00007 2.06756 A41 2.09046 0.00000 0.00000 0.00006 0.00006 2.09052 A42 2.06755 0.00000 0.00000 -0.00030 -0.00030 2.06725 A43 2.09933 0.00000 0.00000 0.00012 0.00012 2.09945 A44 2.09045 0.00001 0.00000 0.00011 0.00011 2.09056 A45 1.86545 -0.00001 0.00000 0.00006 0.00006 1.86551 A46 1.86546 -0.00002 0.00000 -0.00004 -0.00004 1.86542 A47 1.87431 0.00000 0.00000 0.00001 0.00001 1.87432 A48 1.91798 -0.00001 0.00000 -0.00001 -0.00001 1.91797 A49 1.91616 0.00000 0.00000 0.00005 0.00005 1.91620 A50 1.91801 -0.00001 0.00000 -0.00018 -0.00018 1.91783 A51 1.91618 0.00000 0.00000 -0.00009 -0.00009 1.91609 A52 1.92068 0.00002 0.00000 0.00021 0.00021 1.92090 A53 1.05726 -0.00001 0.00000 -0.00250 -0.00250 1.05476 A54 1.82366 0.00001 0.00000 -0.00009 -0.00009 1.82357 A55 1.82370 0.00001 0.00000 -0.00035 -0.00035 1.82335 D1 -1.22262 0.00000 0.00000 0.00069 0.00069 -1.22194 D2 -3.01256 0.00001 0.00000 0.00049 0.00049 -3.01207 D3 0.56827 0.00000 0.00000 0.00199 0.00199 0.57026 D4 0.95801 0.00000 0.00000 0.00094 0.00094 0.95894 D5 -0.83193 0.00001 0.00000 0.00074 0.00074 -0.83119 D6 2.74890 0.00000 0.00000 0.00224 0.00224 2.75114 D7 2.95507 0.00000 0.00000 0.00106 0.00106 2.95613 D8 1.16514 0.00001 0.00000 0.00086 0.00086 1.16600 D9 -1.53722 0.00000 0.00000 0.00236 0.00236 -1.53486 D10 0.00021 0.00000 0.00000 -0.00117 -0.00117 -0.00096 D11 2.15965 0.00001 0.00000 -0.00050 -0.00050 2.15915 D12 -2.08932 0.00001 0.00000 -0.00083 -0.00083 -2.09014 D13 -2.15924 -0.00001 0.00000 -0.00187 -0.00187 -2.16110 D14 0.00021 0.00000 0.00000 -0.00120 -0.00120 -0.00099 D15 2.03442 0.00000 0.00000 -0.00152 -0.00152 2.03290 D16 2.08976 -0.00001 0.00000 -0.00169 -0.00169 2.08806 D17 -2.03398 0.00000 0.00000 -0.00103 -0.00103 -2.03501 D18 0.00023 0.00000 0.00000 -0.00135 -0.00135 -0.00112 D19 -1.77419 0.00001 0.00000 0.00424 0.00424 -1.76994 D20 0.41715 0.00001 0.00000 0.00457 0.00457 0.42172 D21 2.48928 0.00001 0.00000 0.00436 0.00435 2.49363 D22 -2.90733 0.00000 0.00000 -0.00069 -0.00069 -2.90802 D23 1.13300 0.00000 0.00000 -0.00046 -0.00046 1.13254 D24 -0.90085 -0.00002 0.00000 -0.00098 -0.00098 -0.90183 D25 -0.87080 0.00001 0.00000 -0.00053 -0.00053 -0.87132 D26 -3.11366 0.00000 0.00000 -0.00030 -0.00030 -3.11395 D27 1.13568 -0.00002 0.00000 -0.00082 -0.00082 1.13487 D28 1.25651 0.00000 0.00000 -0.00048 -0.00048 1.25603 D29 -0.98635 0.00000 0.00000 -0.00024 -0.00024 -0.98660 D30 -3.02020 -0.00002 0.00000 -0.00077 -0.00077 -3.02097 D31 -0.60001 0.00000 0.00000 -0.00172 -0.00172 -0.60173 D32 2.78441 0.00000 0.00000 -0.00145 -0.00145 2.78297 D33 1.13875 0.00000 0.00000 0.00014 0.00014 1.13889 D34 -1.76002 0.00000 0.00000 0.00042 0.00042 -1.75960 D35 2.99680 -0.00001 0.00000 -0.00012 -0.00012 2.99668 D36 0.09803 -0.00001 0.00000 0.00016 0.00016 0.09819 D37 1.22256 0.00000 0.00000 -0.00027 -0.00027 1.22229 D38 -0.95807 0.00000 0.00000 -0.00052 -0.00051 -0.95858 D39 -2.95514 0.00000 0.00000 -0.00059 -0.00059 -2.95574 D40 3.01259 -0.00001 0.00000 -0.00064 -0.00064 3.01195 D41 0.83196 -0.00001 0.00000 -0.00088 -0.00088 0.83108 D42 -1.16512 -0.00001 0.00000 -0.00096 -0.00096 -1.16607 D43 -0.56865 0.00000 0.00000 0.00018 0.00018 -0.56847 D44 -2.74928 0.00000 0.00000 -0.00007 -0.00007 -2.74934 D45 1.53683 0.00000 0.00000 -0.00014 -0.00014 1.53669 D46 -1.13294 0.00000 0.00000 0.00011 0.00011 -1.13283 D47 2.90740 -0.00001 0.00000 0.00028 0.00028 2.90768 D48 0.90092 0.00002 0.00000 0.00057 0.00057 0.90149 D49 3.11372 0.00000 0.00000 -0.00005 -0.00005 3.11367 D50 0.87087 -0.00001 0.00000 0.00013 0.00013 0.87099 D51 -1.13561 0.00002 0.00000 0.00042 0.00042 -1.13520 D52 0.98640 0.00000 0.00000 0.00002 0.00002 0.98641 D53 -1.25645 0.00000 0.00000 0.00019 0.00019 -1.25626 D54 3.02025 0.00002 0.00000 0.00048 0.00048 3.02073 D55 -2.78426 0.00000 0.00000 0.00058 0.00058 -2.78368 D56 0.60028 0.00000 0.00000 0.00017 0.00017 0.60045 D57 1.75984 0.00000 0.00000 0.00052 0.00052 1.76036 D58 -1.13881 0.00000 0.00000 0.00011 0.00011 -1.13870 D59 -0.09831 0.00001 0.00000 0.00140 0.00140 -0.09691 D60 -2.99696 0.00001 0.00000 0.00099 0.00099 -2.99597 D61 -0.41747 -0.00001 0.00000 -0.00274 -0.00274 -0.42021 D62 1.77388 -0.00001 0.00000 -0.00249 -0.00249 1.77139 D63 -2.48961 -0.00001 0.00000 -0.00244 -0.00244 -2.49205 D64 -0.45129 -0.00001 0.00000 -0.00407 -0.00407 -0.45537 D65 1.27105 -0.00001 0.00000 -0.00487 -0.00487 1.26618 D66 0.45144 0.00001 0.00000 0.00326 0.00326 0.45470 D67 -1.27084 0.00001 0.00000 0.00362 0.00362 -1.26722 D68 -0.00001 0.00000 0.00000 0.00006 0.00006 0.00005 D69 1.76668 -0.00002 0.00000 -0.00197 -0.00197 1.76472 D70 -2.00890 -0.00001 0.00000 -0.00056 -0.00056 -2.00946 D71 -1.76621 0.00002 0.00000 -0.00067 -0.00067 -1.76688 D72 0.00048 0.00000 0.00000 -0.00269 -0.00269 -0.00221 D73 2.50808 0.00001 0.00000 -0.00128 -0.00128 2.50680 D74 2.00877 0.00001 0.00000 0.00130 0.00130 2.01007 D75 -2.50772 -0.00002 0.00000 -0.00072 -0.00072 -2.50844 D76 -0.00012 0.00000 0.00000 0.00069 0.00069 0.00057 D77 1.90934 0.00001 0.00000 0.00124 0.00124 1.91058 D78 -2.69629 -0.00002 0.00000 0.00186 0.00186 -2.69443 D79 -0.09903 0.00000 0.00000 0.00016 0.00016 -0.09887 D80 -1.90936 -0.00001 0.00000 -0.00117 -0.00117 -1.91052 D81 0.09922 0.00000 0.00000 -0.00126 -0.00126 0.09796 D82 2.69595 0.00002 0.00000 0.00006 0.00006 2.69601 D83 -0.00012 0.00000 0.00000 0.00067 0.00067 0.00055 D84 2.89992 0.00000 0.00000 0.00040 0.00040 2.90032 D85 -2.90004 0.00000 0.00000 0.00028 0.00028 -2.89976 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D87 0.15868 0.00000 0.00000 -0.00094 -0.00094 0.15774 D88 -1.92711 0.00002 0.00000 -0.00073 -0.00073 -1.92783 D89 2.24124 0.00000 0.00000 -0.00101 -0.00101 2.24022 D90 -0.15875 0.00000 0.00000 0.00136 0.00136 -0.15739 D91 1.92701 -0.00002 0.00000 0.00126 0.00126 1.92827 D92 -2.24130 0.00000 0.00000 0.00135 0.00135 -2.23995 D93 0.48153 -0.00001 0.00000 0.00126 0.00126 0.48279 D94 1.57738 -0.00001 0.00000 -0.00142 -0.00142 1.57596 D95 -1.57737 0.00001 0.00000 0.00136 0.00136 -1.57600 D96 -0.48151 0.00001 0.00000 -0.00132 -0.00131 -0.48283 D97 2.59365 0.00000 0.00000 0.00145 0.00145 2.59510 D98 -2.59368 0.00000 0.00000 -0.00123 -0.00123 -2.59491 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006746 0.001800 NO RMS Displacement 0.001241 0.001200 NO Predicted change in Energy=-4.020530D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729692 -0.779284 1.440310 2 6 0 1.175595 -1.364263 0.115665 3 6 0 1.176532 1.364791 0.117127 4 6 0 0.729510 0.778874 1.440869 5 1 0 -0.252973 -1.183891 1.706474 6 1 0 1.419791 -1.142309 2.214597 7 1 0 -0.253524 1.183099 1.706347 8 1 0 1.418677 1.141485 2.216204 9 6 0 -0.739465 -0.694570 -0.998151 10 1 0 -0.460037 -1.344014 -1.810994 11 6 0 -0.740196 0.694645 -0.998050 12 1 0 -0.459814 1.345063 -1.809715 13 1 0 1.074138 2.444964 0.023295 14 1 0 1.073369 -2.444427 0.021457 15 6 0 2.118419 0.704222 -0.656842 16 1 0 2.684007 1.244977 -1.413217 17 6 0 2.118283 -0.703535 -0.657431 18 1 0 2.683749 -1.243803 -1.414227 19 8 0 -1.822927 -1.148330 -0.249315 20 8 0 -1.823363 1.147663 -0.248773 21 6 0 -2.431914 -0.000634 0.334721 22 1 0 -2.265137 -0.000782 1.420645 23 1 0 -3.508526 -0.000730 0.119045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515162 0.000000 3 C 2.558816 2.729055 0.000000 4 C 1.558158 2.558944 1.515065 0.000000 5 H 1.095527 2.145696 3.326453 2.210941 0.000000 6 H 1.098883 2.124714 3.277820 2.183137 1.748730 7 H 2.210981 3.325915 2.145623 1.095551 2.366990 8 H 2.183132 3.278739 2.124765 1.098901 2.908884 9 C 2.848103 2.314417 3.025865 3.205891 2.791255 10 H 3.507899 2.527393 3.705892 4.061562 3.527193 11 C 3.206032 3.024850 2.316584 2.848764 3.328773 12 H 4.060842 3.704334 2.527991 3.507329 4.336124 13 H 3.538694 3.811698 1.089065 2.214529 4.214606 14 H 2.214489 1.089073 3.811816 3.538734 2.487452 15 C 2.920172 2.400899 1.386553 2.516949 3.843661 16 H 4.007443 3.379485 2.151461 3.490432 4.925212 17 C 2.516832 1.386687 2.401002 2.920461 3.382550 18 H 3.490344 2.151653 3.379573 4.007723 4.285638 19 O 3.083325 3.028361 3.930244 3.617426 2.508213 20 O 3.617211 3.928910 3.029918 3.083514 3.424217 21 C 3.438659 3.862847 3.864274 3.438865 2.833652 22 H 3.094422 3.924371 3.925435 3.094540 2.351648 23 H 4.507148 4.878547 4.880003 4.507321 3.810305 6 7 8 9 10 6 H 0.000000 7 H 2.909609 0.000000 8 H 2.283794 1.748697 0.000000 9 C 3.896743 3.328076 4.284945 0.000000 10 H 4.447451 4.335970 5.091718 1.077298 0.000000 11 C 4.284979 2.790914 3.897670 1.389215 2.212577 12 H 5.090679 3.525831 4.447268 2.212903 2.689077 13 H 4.217797 2.487499 2.574221 3.766853 4.480476 14 H 2.573982 4.214078 4.218402 2.718082 2.630612 15 C 3.484669 3.382322 2.989186 3.200095 3.489380 16 H 4.523097 4.285394 3.845058 3.956549 4.092201 17 C 2.988136 3.843476 3.485876 2.878002 2.896317 18 H 3.843989 4.924979 4.524383 3.491872 3.170308 19 O 4.072606 3.423917 4.672262 1.393034 2.081971 20 O 4.672282 2.507618 4.072711 2.265000 3.241550 21 C 4.435424 2.833366 4.435252 2.263289 3.208903 22 H 3.938545 2.351550 3.938042 2.942718 3.937784 23 H 5.475660 3.809989 5.475405 3.065492 3.850032 11 12 13 14 15 11 C 0.000000 12 H 1.077245 0.000000 13 H 2.720031 2.631106 0.000000 14 H 3.765925 4.479294 4.889392 0.000000 15 C 2.878922 2.896045 2.140863 3.386179 0.000000 16 H 3.492906 3.170305 2.468849 4.273657 1.088305 17 C 3.200286 3.488709 3.386248 2.140897 1.407757 18 H 3.956537 4.091531 4.273678 2.469010 2.165186 19 O 2.264833 3.241902 4.623750 3.184607 4.374041 20 O 1.392800 2.082012 3.186303 4.622466 3.987582 21 C 2.263095 3.209156 4.286063 4.284538 4.710154 22 H 2.942643 3.937729 4.368640 4.367465 4.901892 23 H 3.065143 3.850444 5.195324 5.193741 5.723764 16 17 18 19 20 16 H 0.000000 17 C 2.165169 0.000000 18 H 2.488781 1.088292 0.000000 19 O 5.234027 3.987172 4.655778 0.000000 20 O 4.656370 4.373844 5.233684 2.295993 0.000000 21 C 5.547925 4.709854 5.547458 1.424489 1.424565 22 H 5.837526 4.901697 5.837214 2.073929 2.073896 23 H 6.499775 5.723446 6.499263 2.072177 2.072166 21 22 23 21 C 0.000000 22 H 1.098656 0.000000 23 H 1.098003 1.800049 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 0.792470 -0.777901 1.417290 2 6 0 1.193099 -1.364483 0.078957 3 6 0 1.194905 1.364571 0.077365 4 6 0 0.792774 0.780256 1.416129 5 1 0 -0.180743 -1.181884 1.717014 6 1 0 1.508276 -1.140310 2.168173 7 1 0 -0.180588 1.185104 1.714285 8 1 0 1.507902 1.143484 2.167288 9 6 0 -0.758367 -0.695365 -0.970132 10 1 0 -0.506811 -1.345794 -1.791249 11 6 0 -0.758677 0.693849 -0.971545 12 1 0 -0.505737 1.343281 -1.792956 13 1 0 1.089717 2.444675 -0.014143 14 1 0 1.087419 -2.444715 -0.010540 15 6 0 2.109853 0.702835 -0.727314 16 1 0 2.649674 1.242570 -1.502999 17 6 0 2.109274 -0.704921 -0.726339 18 1 0 2.648634 -1.246210 -1.501244 19 8 0 -1.815995 -1.147938 -0.184546 20 8 0 -1.815723 1.148054 -0.186533 21 6 0 -2.404517 0.000603 0.418499 22 1 0 -2.201074 0.001589 1.498154 23 1 0 -3.487813 0.000634 0.239393 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100560 1.0126837 0.9486176 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5212368922 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 2.1\Exo_Product(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000497 -0.000193 0.000116 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668906 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005997 -0.000008287 0.000001059 2 6 0.000022652 0.000017790 0.000007820 3 6 -0.000045373 -0.000000146 -0.000010181 4 6 0.000007570 0.000003364 0.000022788 5 1 -0.000014844 -0.000006295 -0.000006658 6 1 -0.000002833 0.000000884 0.000002317 7 1 -0.000004935 0.000004778 -0.000012997 8 1 -0.000004107 -0.000002259 0.000000102 9 6 -0.000047995 -0.000025702 -0.000002385 10 1 0.000009675 -0.000002526 0.000009347 11 6 0.000051631 0.000033122 0.000030790 12 1 -0.000014516 0.000002429 -0.000011776 13 1 0.000011695 0.000002015 0.000001536 14 1 -0.000007149 0.000001451 -0.000009952 15 6 0.000029474 -0.000015555 -0.000010540 16 1 0.000001103 -0.000001806 0.000000371 17 6 -0.000026194 0.000007156 0.000002624 18 1 -0.000001252 -0.000000107 -0.000002236 19 8 -0.000003548 0.000050582 0.000020683 20 8 -0.000024553 -0.000053989 0.000013340 21 6 0.000045031 -0.000003250 -0.000039797 22 1 0.000011435 0.000000054 -0.000002518 23 1 0.000001036 -0.000003704 -0.000003737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053989 RMS 0.000019142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047114 RMS 0.000007002 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03925 0.00061 0.00119 0.00210 0.00369 Eigenvalues --- 0.00512 0.01368 0.01412 0.01474 0.01492 Eigenvalues --- 0.01796 0.01978 0.02291 0.02353 0.02510 Eigenvalues --- 0.02901 0.03108 0.03312 0.03321 0.03726 Eigenvalues --- 0.04110 0.04285 0.04726 0.04996 0.05274 Eigenvalues --- 0.05287 0.05447 0.05465 0.06153 0.06462 Eigenvalues --- 0.08226 0.08330 0.08875 0.09337 0.11185 Eigenvalues --- 0.11771 0.12150 0.12714 0.15479 0.16202 Eigenvalues --- 0.16906 0.18893 0.23010 0.23905 0.25518 Eigenvalues --- 0.26021 0.27564 0.28224 0.29804 0.30385 Eigenvalues --- 0.30981 0.32066 0.33288 0.33982 0.35165 Eigenvalues --- 0.35185 0.36041 0.36145 0.38805 0.38926 Eigenvalues --- 0.40705 0.40978 0.43197 Eigenvectors required to have negative eigenvalues: R5 R9 D73 D75 D78 1 -0.56879 -0.56129 -0.17302 0.17016 0.14966 D82 R17 D71 D69 D31 1 -0.14691 0.13147 -0.11752 0.11407 -0.10680 RFO step: Lambda0=1.011206543D-08 Lambda=-3.03770945D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00068618 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86324 -0.00001 0.00000 -0.00022 -0.00022 2.86303 R2 2.94449 0.00000 0.00000 0.00003 0.00003 2.94452 R3 2.07025 0.00000 0.00000 0.00007 0.00007 2.07032 R4 2.07659 0.00000 0.00000 0.00004 0.00004 2.07662 R5 4.37362 -0.00001 0.00000 0.00497 0.00497 4.37859 R6 2.05805 0.00000 0.00000 -0.00002 -0.00002 2.05803 R7 2.62046 -0.00001 0.00000 -0.00033 -0.00033 2.62013 R8 2.86306 0.00001 0.00000 0.00022 0.00022 2.86328 R9 4.37771 -0.00001 0.00000 -0.00474 -0.00474 4.37297 R10 2.05803 0.00000 0.00000 0.00002 0.00002 2.05805 R11 2.62021 0.00002 0.00000 0.00028 0.00028 2.62049 R12 2.07029 0.00000 0.00000 -0.00004 -0.00004 2.07025 R13 2.07662 0.00000 0.00000 -0.00005 -0.00005 2.07658 R14 4.44397 -0.00001 0.00000 0.00044 0.00044 4.44442 R15 4.44379 0.00000 0.00000 0.00071 0.00071 4.44450 R16 2.03580 0.00000 0.00000 -0.00012 -0.00012 2.03567 R17 2.62524 0.00000 0.00000 0.00000 0.00000 2.62523 R18 2.63245 -0.00002 0.00000 -0.00057 -0.00057 2.63189 R19 2.03570 0.00001 0.00000 0.00012 0.00012 2.03582 R20 2.63201 -0.00001 0.00000 0.00050 0.00050 2.63251 R21 2.05660 0.00000 0.00000 -0.00003 -0.00003 2.05657 R22 2.66028 -0.00001 0.00000 0.00000 0.00000 2.66027 R23 2.05657 0.00000 0.00000 0.00003 0.00003 2.05660 R24 2.69189 -0.00005 0.00000 0.00004 0.00004 2.69193 R25 2.69204 -0.00004 0.00000 -0.00030 -0.00030 2.69173 R26 2.07616 0.00000 0.00000 -0.00001 -0.00001 2.07615 R27 2.07492 0.00000 0.00000 0.00002 0.00002 2.07494 A1 1.96756 0.00000 0.00000 -0.00007 -0.00007 1.96748 A2 1.91112 0.00000 0.00000 -0.00001 -0.00001 1.91111 A3 1.87932 0.00000 0.00000 0.00020 0.00020 1.87952 A4 1.94887 0.00000 0.00000 0.00004 0.00004 1.94891 A5 1.90729 0.00000 0.00000 -0.00003 -0.00003 1.90725 A6 1.84430 0.00000 0.00000 -0.00012 -0.00012 1.84418 A7 1.63635 0.00000 0.00000 -0.00109 -0.00109 1.63527 A8 2.01632 0.00000 0.00000 0.00026 0.00026 2.01658 A9 2.09846 0.00001 0.00000 0.00057 0.00057 2.09903 A10 1.73928 -0.00001 0.00000 -0.00012 -0.00012 1.73916 A11 1.72777 0.00000 0.00000 -0.00101 -0.00101 1.72676 A12 2.08078 0.00000 0.00000 0.00016 0.00016 2.08094 A13 1.63544 0.00000 0.00000 0.00103 0.00103 1.63647 A14 2.01652 0.00000 0.00000 -0.00022 -0.00022 2.01630 A15 2.09890 0.00000 0.00000 -0.00046 -0.00046 2.09844 A16 1.73924 0.00000 0.00000 0.00002 0.00002 1.73926 A17 1.72695 0.00000 0.00000 0.00094 0.00094 1.72790 A18 2.08093 0.00000 0.00000 -0.00021 -0.00021 2.08072 A19 1.96750 0.00000 0.00000 0.00005 0.00005 1.96755 A20 1.94890 0.00000 0.00000 -0.00002 -0.00002 1.94888 A21 1.90726 0.00000 0.00000 0.00003 0.00003 1.90729 A22 1.91111 -0.00001 0.00000 -0.00001 -0.00001 1.91109 A23 1.87948 0.00000 0.00000 -0.00016 -0.00016 1.87932 A24 1.84420 0.00000 0.00000 0.00012 0.00012 1.84432 A25 2.15574 -0.00001 0.00000 0.00035 0.00035 2.15609 A26 2.15602 -0.00001 0.00000 -0.00022 -0.00022 2.15580 A27 1.54485 -0.00001 0.00000 -0.00169 -0.00169 1.54315 A28 1.86477 0.00000 0.00000 -0.00111 -0.00111 1.86366 A29 1.86566 0.00001 0.00000 -0.00029 -0.00029 1.86537 A30 2.21810 0.00000 0.00000 0.00090 0.00090 2.21899 A31 1.99431 0.00000 0.00000 0.00054 0.00054 1.99485 A32 1.90211 0.00000 0.00000 0.00051 0.00051 1.90262 A33 1.86385 0.00000 0.00000 0.00108 0.00108 1.86494 A34 1.54349 0.00000 0.00000 0.00156 0.00156 1.54505 A35 1.86544 0.00001 0.00000 0.00027 0.00027 1.86571 A36 2.21879 0.00000 0.00000 -0.00075 -0.00075 2.21804 A37 1.90255 -0.00002 0.00000 -0.00056 -0.00056 1.90199 A38 1.99475 0.00001 0.00000 -0.00052 -0.00052 1.99423 A39 2.09932 0.00001 0.00000 0.00016 0.00016 2.09948 A40 2.06756 -0.00001 0.00000 -0.00036 -0.00036 2.06719 A41 2.09052 0.00000 0.00000 0.00006 0.00006 2.09057 A42 2.06725 0.00001 0.00000 0.00036 0.00036 2.06761 A43 2.09945 0.00000 0.00000 -0.00016 -0.00016 2.09929 A44 2.09056 0.00000 0.00000 -0.00006 -0.00006 2.09051 A45 1.86551 0.00000 0.00000 -0.00007 -0.00007 1.86544 A46 1.86542 0.00001 0.00000 0.00013 0.00013 1.86556 A47 1.87432 0.00001 0.00000 0.00004 0.00004 1.87436 A48 1.91797 0.00000 0.00000 -0.00018 -0.00018 1.91779 A49 1.91620 0.00000 0.00000 -0.00013 -0.00013 1.91607 A50 1.91783 0.00000 0.00000 0.00015 0.00015 1.91798 A51 1.91609 0.00000 0.00000 0.00013 0.00013 1.91623 A52 1.92090 0.00000 0.00000 -0.00001 -0.00001 1.92089 A53 1.05476 0.00001 0.00000 -0.00013 -0.00013 1.05463 A54 1.82357 0.00000 0.00000 -0.00041 -0.00041 1.82316 A55 1.82335 0.00000 0.00000 0.00005 0.00005 1.82340 D1 -1.22194 0.00000 0.00000 -0.00040 -0.00040 -1.22233 D2 -3.01207 0.00000 0.00000 0.00024 0.00024 -3.01183 D3 0.57026 0.00000 0.00000 -0.00214 -0.00214 0.56812 D4 0.95894 0.00000 0.00000 -0.00041 -0.00041 0.95854 D5 -0.83119 0.00000 0.00000 0.00023 0.00023 -0.83096 D6 2.75114 0.00000 0.00000 -0.00215 -0.00215 2.74899 D7 2.95613 0.00000 0.00000 -0.00045 -0.00044 2.95569 D8 1.16600 0.00000 0.00000 0.00019 0.00019 1.16619 D9 -1.53486 0.00000 0.00000 -0.00219 -0.00219 -1.53705 D10 -0.00096 0.00000 0.00000 0.00221 0.00221 0.00125 D11 2.15915 -0.00001 0.00000 0.00221 0.00221 2.16136 D12 -2.09014 0.00000 0.00000 0.00236 0.00236 -2.08778 D13 -2.16110 0.00001 0.00000 0.00225 0.00225 -2.15886 D14 -0.00099 0.00000 0.00000 0.00225 0.00225 0.00125 D15 2.03290 0.00000 0.00000 0.00240 0.00240 2.03530 D16 2.08806 0.00000 0.00000 0.00239 0.00239 2.09046 D17 -2.03501 0.00000 0.00000 0.00239 0.00239 -2.03262 D18 -0.00112 0.00000 0.00000 0.00255 0.00255 0.00143 D19 -1.76994 0.00000 0.00000 -0.00164 -0.00164 -1.77158 D20 0.42172 0.00000 0.00000 -0.00171 -0.00171 0.42000 D21 2.49363 0.00000 0.00000 -0.00180 -0.00180 2.49183 D22 -2.90802 0.00001 0.00000 0.00046 0.00046 -2.90756 D23 1.13254 0.00001 0.00000 0.00035 0.00035 1.13289 D24 -0.90183 0.00001 0.00000 0.00044 0.00044 -0.90139 D25 -0.87132 0.00000 0.00000 0.00046 0.00046 -0.87086 D26 -3.11395 0.00000 0.00000 0.00035 0.00035 -3.11360 D27 1.13487 0.00001 0.00000 0.00045 0.00045 1.13531 D28 1.25603 0.00000 0.00000 0.00029 0.00029 1.25632 D29 -0.98660 0.00000 0.00000 0.00018 0.00018 -0.98641 D30 -3.02097 0.00000 0.00000 0.00028 0.00028 -3.02069 D31 -0.60173 0.00000 0.00000 0.00159 0.00159 -0.60013 D32 2.78297 0.00000 0.00000 0.00092 0.00092 2.78389 D33 1.13889 0.00001 0.00000 -0.00017 -0.00017 1.13872 D34 -1.75960 0.00000 0.00000 -0.00085 -0.00085 -1.76045 D35 2.99668 0.00000 0.00000 -0.00090 -0.00090 2.99578 D36 0.09819 0.00000 0.00000 -0.00157 -0.00157 0.09661 D37 1.22229 0.00000 0.00000 -0.00034 -0.00034 1.22194 D38 -0.95858 0.00000 0.00000 -0.00034 -0.00034 -0.95892 D39 -2.95574 0.00000 0.00000 -0.00039 -0.00039 -2.95612 D40 3.01195 0.00000 0.00000 0.00016 0.00016 3.01211 D41 0.83108 0.00000 0.00000 0.00016 0.00016 0.83125 D42 -1.16607 0.00000 0.00000 0.00012 0.00012 -1.16595 D43 -0.56847 0.00000 0.00000 -0.00199 -0.00199 -0.57046 D44 -2.74934 0.00000 0.00000 -0.00199 -0.00199 -2.75133 D45 1.53669 0.00000 0.00000 -0.00203 -0.00203 1.53466 D46 -1.13283 0.00000 0.00000 0.00030 0.00030 -1.13253 D47 2.90768 0.00000 0.00000 0.00031 0.00031 2.90799 D48 0.90149 -0.00001 0.00000 0.00032 0.00032 0.90181 D49 3.11367 0.00000 0.00000 0.00029 0.00029 3.11396 D50 0.87099 0.00000 0.00000 0.00030 0.00030 0.87129 D51 -1.13520 -0.00001 0.00000 0.00031 0.00031 -1.13489 D52 0.98641 0.00000 0.00000 0.00022 0.00022 0.98664 D53 -1.25626 0.00000 0.00000 0.00023 0.00023 -1.25603 D54 3.02073 -0.00001 0.00000 0.00024 0.00024 3.02098 D55 -2.78368 0.00000 0.00000 0.00076 0.00076 -2.78292 D56 0.60045 0.00000 0.00000 0.00144 0.00144 0.60189 D57 1.76036 0.00000 0.00000 -0.00093 -0.00093 1.75943 D58 -1.13870 0.00000 0.00000 -0.00025 -0.00025 -1.13894 D59 -0.09691 0.00000 0.00000 -0.00148 -0.00148 -0.09839 D60 -2.99597 0.00000 0.00000 -0.00079 -0.00079 -2.99676 D61 -0.42021 0.00000 0.00000 -0.00172 -0.00172 -0.42193 D62 1.77139 0.00000 0.00000 -0.00168 -0.00168 1.76971 D63 -2.49205 0.00000 0.00000 -0.00181 -0.00181 -2.49387 D64 -0.45537 0.00000 0.00000 0.00078 0.00078 -0.45459 D65 1.26618 0.00000 0.00000 0.00103 0.00103 1.26721 D66 0.45470 0.00000 0.00000 0.00074 0.00074 0.45545 D67 -1.26722 0.00000 0.00000 0.00127 0.00127 -1.26595 D68 0.00005 0.00000 0.00000 -0.00010 -0.00010 -0.00005 D69 1.76472 0.00000 0.00000 0.00255 0.00255 1.76726 D70 -2.00946 -0.00001 0.00000 -0.00070 -0.00070 -2.01016 D71 -1.76688 0.00001 0.00000 0.00267 0.00267 -1.76421 D72 -0.00221 0.00001 0.00000 0.00531 0.00531 0.00310 D73 2.50680 0.00000 0.00000 0.00206 0.00207 2.50886 D74 2.01007 0.00000 0.00000 -0.00076 -0.00076 2.00931 D75 -2.50844 0.00001 0.00000 0.00188 0.00188 -2.50656 D76 0.00057 -0.00001 0.00000 -0.00137 -0.00137 -0.00080 D77 1.91058 0.00000 0.00000 0.00008 0.00008 1.91067 D78 -2.69443 0.00000 0.00000 -0.00182 -0.00182 -2.69625 D79 -0.09887 0.00001 0.00000 0.00127 0.00127 -0.09760 D80 -1.91052 0.00000 0.00000 -0.00022 -0.00022 -1.91074 D81 0.09796 0.00000 0.00000 0.00091 0.00091 0.09887 D82 2.69601 -0.00001 0.00000 -0.00197 -0.00197 2.69404 D83 0.00055 -0.00001 0.00000 -0.00134 -0.00134 -0.00079 D84 2.90032 0.00000 0.00000 -0.00069 -0.00069 2.89963 D85 -2.89976 0.00000 0.00000 -0.00068 -0.00068 -2.90044 D86 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D87 0.15774 0.00000 0.00000 -0.00070 -0.00070 0.15703 D88 -1.92783 -0.00001 0.00000 -0.00080 -0.00080 -1.92864 D89 2.24022 0.00000 0.00000 -0.00059 -0.00059 2.23963 D90 -0.15739 0.00000 0.00000 -0.00013 -0.00013 -0.15752 D91 1.92827 0.00000 0.00000 -0.00025 -0.00025 1.92802 D92 -2.23995 0.00000 0.00000 -0.00008 -0.00008 -2.24002 D93 0.48279 0.00000 0.00000 0.00016 0.00016 0.48295 D94 1.57596 0.00001 0.00000 -0.00003 -0.00003 1.57593 D95 -1.57600 -0.00001 0.00000 0.00014 0.00014 -1.57587 D96 -0.48283 0.00000 0.00000 -0.00006 -0.00006 -0.48289 D97 2.59510 -0.00001 0.00000 -0.00012 -0.00012 2.59498 D98 -2.59491 0.00000 0.00000 -0.00031 -0.00031 -2.59523 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002795 0.001800 NO RMS Displacement 0.000686 0.001200 YES Predicted change in Energy=-1.468309D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729727 -0.779730 1.440436 2 6 0 1.177074 -1.364736 0.116419 3 6 0 1.175198 1.364306 0.116424 4 6 0 0.729584 0.778445 1.440802 5 1 0 -0.253274 -1.184334 1.705521 6 1 0 1.418833 -1.142647 2.215685 7 1 0 -0.253139 1.182696 1.707305 8 1 0 1.419705 1.141158 2.215208 9 6 0 -0.740201 -0.694115 -0.998499 10 1 0 -0.459466 -1.344112 -1.810362 11 6 0 -0.739499 0.695097 -0.997602 12 1 0 -0.460403 1.345084 -1.810138 13 1 0 1.072766 2.444512 0.022900 14 1 0 1.074841 -2.444855 0.021809 15 6 0 2.118115 0.704324 -0.657061 16 1 0 2.683386 1.245182 -1.413577 17 6 0 2.118590 -0.703431 -0.657301 18 1 0 2.684241 -1.243597 -1.414053 19 8 0 -1.823152 -1.147762 -0.249412 20 8 0 -1.823079 1.148150 -0.248454 21 6 0 -2.431974 0.000034 0.334646 22 1 0 -2.265435 -0.000533 1.420601 23 1 0 -3.508551 0.000077 0.118744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515048 0.000000 3 C 2.558972 2.729042 0.000000 4 C 1.558175 2.558801 1.515184 0.000000 5 H 1.095566 2.145619 3.325857 2.211015 0.000000 6 H 1.098903 2.124779 3.278882 2.183141 1.748698 7 H 2.210963 3.326535 2.145701 1.095531 2.367030 8 H 2.183151 3.277695 2.124728 1.098877 2.909733 9 C 2.848933 2.317049 3.024715 3.206071 2.790902 10 H 3.507192 2.528077 3.704073 4.060685 3.525546 11 C 3.205895 3.026087 2.314078 2.847975 3.327994 12 H 4.061708 3.706221 2.527292 3.507956 4.335978 13 H 3.538760 3.811823 1.089076 2.214498 4.214038 14 H 2.214554 1.089064 3.811657 3.538702 2.487506 15 C 2.920535 2.401008 1.386703 2.516851 3.843475 16 H 4.007797 3.379576 2.151679 3.490367 4.924966 17 C 2.516994 1.386513 2.400869 2.920159 3.382296 18 H 3.490473 2.151412 3.379457 4.007435 4.285352 19 O 3.083542 3.030226 3.928668 3.617121 2.507513 20 O 3.617442 3.930476 3.028123 3.083238 3.423855 21 C 3.439063 3.864640 3.862712 3.438743 2.833506 22 H 3.094921 3.925915 3.924490 3.094730 2.351883 23 H 4.507546 4.880348 4.878384 4.507270 3.810186 6 7 8 9 10 6 H 0.000000 7 H 2.908807 0.000000 8 H 2.283805 1.748741 0.000000 9 C 3.897895 3.328817 4.285012 0.000000 10 H 4.447207 4.336048 5.090487 1.077232 0.000000 11 C 4.284963 2.791203 3.896572 1.389213 2.213001 12 H 5.091913 3.527284 4.447448 2.212550 2.689196 13 H 4.218505 2.487454 2.573969 3.765778 4.479091 14 H 2.574328 4.214683 4.217750 2.720385 2.631081 15 C 3.486110 3.382589 2.988064 3.200341 3.488570 16 H 4.524640 4.285672 3.843928 3.956527 4.091381 17 C 2.989417 3.843687 3.484573 2.879095 2.895927 18 H 3.845315 4.925239 4.523012 3.493053 3.170182 19 O 4.072738 3.424138 4.672219 1.392735 2.082008 20 O 4.672229 2.508166 4.072508 2.264759 3.241970 21 C 4.435396 2.833761 4.435549 2.263010 3.209140 22 H 3.938326 2.351928 3.938922 2.942693 3.937748 23 H 5.475590 3.810488 5.475849 3.064947 3.850352 11 12 13 14 15 11 C 0.000000 12 H 1.077308 0.000000 13 H 2.717752 2.630471 0.000000 14 H 3.767005 4.480697 4.889368 0.000000 15 C 2.877848 2.896362 2.140877 3.386240 0.000000 16 H 3.491671 3.170276 2.468998 4.273655 1.088290 17 C 3.200056 3.489506 3.386144 2.140832 1.407756 18 H 3.956509 4.092302 4.273621 2.468783 2.165164 19 O 2.265000 3.241486 4.622222 3.186593 4.373784 20 O 1.393064 2.081953 3.184354 4.623923 3.987098 21 C 2.263287 3.208792 4.284374 4.286385 4.709863 22 H 2.942803 3.937829 4.367540 4.369070 4.901939 23 H 3.065441 3.849783 5.193545 5.195630 5.723391 16 17 18 19 20 16 H 0.000000 17 C 2.165189 0.000000 18 H 2.488780 1.088308 0.000000 19 O 5.233579 3.987623 4.656411 0.000000 20 O 4.655658 4.374044 5.234024 2.295912 0.000000 21 C 5.547394 4.710249 5.547992 1.424508 1.424404 22 H 5.837396 4.902185 5.837788 2.073812 2.073860 23 H 6.499105 5.723800 6.499759 2.072111 2.072129 21 22 23 21 C 0.000000 22 H 1.098651 0.000000 23 H 1.098013 1.800048 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 0.792877 -0.780669 1.415949 2 6 0 1.195283 -1.364579 0.077110 3 6 0 1.192835 1.364461 0.079242 4 6 0 0.792419 0.777505 1.417498 5 1 0 -0.180505 -1.185704 1.713842 6 1 0 1.507899 -1.144005 2.167159 7 1 0 -0.180808 1.181324 1.717411 8 1 0 1.508275 1.139800 2.168379 9 6 0 -0.758765 -0.693575 -0.971779 10 1 0 -0.505529 -1.342898 -1.793169 11 6 0 -0.758325 0.695636 -0.969855 12 1 0 -0.507024 1.346297 -1.790879 13 1 0 1.087069 2.444714 -0.009946 14 1 0 1.090134 -2.444651 -0.014804 15 6 0 2.109174 0.705282 -0.726208 16 1 0 2.648406 1.246839 -1.501012 17 6 0 2.109937 -0.702473 -0.727529 18 1 0 2.649768 -1.241939 -1.503399 19 8 0 -1.815651 -1.148038 -0.186816 20 8 0 -1.816028 1.147872 -0.184124 21 6 0 -2.404599 -0.000823 0.418379 22 1 0 -2.201405 -0.002164 1.498076 23 1 0 -3.487866 -0.000872 0.239033 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100815 1.0126690 0.9486084 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5226713220 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 2.1\Exo_Product(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000952 -0.000001 -0.000222 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668853 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003084 0.000003026 0.000023692 2 6 -0.000057219 -0.000012736 -0.000012070 3 6 0.000041045 -0.000013798 0.000012661 4 6 0.000000528 0.000004493 -0.000008688 5 1 0.000001967 -0.000000900 -0.000016155 6 1 -0.000003437 0.000001770 -0.000000245 7 1 -0.000012080 0.000002977 -0.000005298 8 1 -0.000000737 0.000000179 0.000002282 9 6 0.000076302 -0.000017860 0.000027584 10 1 -0.000018230 -0.000000164 -0.000016958 11 6 -0.000068171 0.000007217 -0.000020311 12 1 0.000016287 -0.000000284 0.000013371 13 1 -0.000011293 -0.000002218 -0.000008627 14 1 0.000016169 -0.000002916 0.000007649 15 6 -0.000037771 0.000001154 0.000009239 16 1 -0.000002080 0.000000863 -0.000002432 17 6 0.000043343 0.000011621 -0.000011203 18 1 0.000001360 0.000001857 0.000001378 19 8 -0.000018873 0.000014187 -0.000002763 20 8 0.000011269 -0.000008921 0.000008570 21 6 0.000010293 0.000005005 -0.000006109 22 1 0.000008275 0.000000080 0.000004865 23 1 -0.000000028 0.000005369 -0.000000432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076302 RMS 0.000019103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028654 RMS 0.000005282 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03900 0.00078 0.00120 0.00218 0.00464 Eigenvalues --- 0.00516 0.01369 0.01410 0.01471 0.01492 Eigenvalues --- 0.01791 0.01985 0.02297 0.02351 0.02522 Eigenvalues --- 0.02900 0.03113 0.03311 0.03332 0.03730 Eigenvalues --- 0.04110 0.04285 0.04726 0.04992 0.05274 Eigenvalues --- 0.05289 0.05447 0.05459 0.06146 0.06462 Eigenvalues --- 0.08226 0.08330 0.08878 0.09345 0.11186 Eigenvalues --- 0.11771 0.12153 0.12716 0.15482 0.16205 Eigenvalues --- 0.16907 0.18909 0.23041 0.23908 0.25523 Eigenvalues --- 0.26021 0.27569 0.28225 0.29805 0.30385 Eigenvalues --- 0.30981 0.32066 0.33292 0.33991 0.35165 Eigenvalues --- 0.35186 0.36041 0.36145 0.38807 0.38926 Eigenvalues --- 0.40716 0.40982 0.43197 Eigenvectors required to have negative eigenvalues: R9 R5 D73 D75 D82 1 -0.56539 -0.56466 -0.17138 0.17131 -0.14965 D78 R17 D71 D69 D31 1 0.14964 0.13127 -0.11571 0.11537 -0.10623 RFO step: Lambda0=1.775922191D-09 Lambda=-2.89959916D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00060029 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86303 0.00001 0.00000 0.00014 0.00014 2.86317 R2 2.94452 0.00000 0.00000 0.00001 0.00001 2.94453 R3 2.07032 0.00000 0.00000 -0.00003 -0.00003 2.07029 R4 2.07662 0.00000 0.00000 -0.00003 -0.00003 2.07660 R5 4.37859 -0.00001 0.00000 -0.00291 -0.00291 4.37568 R6 2.05803 0.00000 0.00000 0.00001 0.00001 2.05804 R7 2.62013 0.00003 0.00000 0.00016 0.00016 2.62030 R8 2.86328 -0.00001 0.00000 -0.00012 -0.00012 2.86316 R9 4.37297 0.00000 0.00000 0.00311 0.00311 4.37609 R10 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05805 R11 2.62049 -0.00002 0.00000 -0.00018 -0.00018 2.62031 R12 2.07025 0.00000 0.00000 0.00003 0.00003 2.07028 R13 2.07658 0.00000 0.00000 0.00002 0.00002 2.07659 R14 4.44442 0.00000 0.00000 -0.00318 -0.00318 4.44124 R15 4.44450 -0.00001 0.00000 -0.00375 -0.00375 4.44075 R16 2.03567 0.00001 0.00000 0.00007 0.00007 2.03574 R17 2.62523 0.00000 0.00000 0.00002 0.00002 2.62525 R18 2.63189 0.00001 0.00000 0.00031 0.00031 2.63220 R19 2.03582 -0.00001 0.00000 -0.00007 -0.00007 2.03575 R20 2.63251 -0.00001 0.00000 -0.00031 -0.00031 2.63219 R21 2.05657 0.00000 0.00000 0.00002 0.00002 2.05659 R22 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R23 2.05660 0.00000 0.00000 -0.00002 -0.00002 2.05659 R24 2.69193 0.00000 0.00000 -0.00015 -0.00015 2.69178 R25 2.69173 -0.00001 0.00000 0.00006 0.00006 2.69180 R26 2.07615 0.00000 0.00000 0.00003 0.00003 2.07618 R27 2.07494 0.00000 0.00000 -0.00003 -0.00003 2.07491 A1 1.96748 0.00000 0.00000 0.00005 0.00005 1.96753 A2 1.91111 0.00000 0.00000 -0.00008 -0.00008 1.91103 A3 1.87952 0.00000 0.00000 -0.00009 -0.00009 1.87943 A4 1.94891 0.00000 0.00000 0.00000 0.00000 1.94891 A5 1.90725 0.00000 0.00000 0.00002 0.00002 1.90728 A6 1.84418 0.00000 0.00000 0.00010 0.00010 1.84428 A7 1.63527 0.00000 0.00000 0.00059 0.00059 1.63586 A8 2.01658 0.00000 0.00000 -0.00015 -0.00015 2.01642 A9 2.09903 0.00000 0.00000 -0.00029 -0.00030 2.09873 A10 1.73916 0.00001 0.00000 0.00004 0.00004 1.73920 A11 1.72676 0.00000 0.00000 0.00063 0.00063 1.72739 A12 2.08094 0.00000 0.00000 -0.00011 -0.00011 2.08083 A13 1.63647 0.00000 0.00000 -0.00081 -0.00081 1.63566 A14 2.01630 0.00000 0.00000 0.00013 0.00013 2.01643 A15 2.09844 0.00001 0.00000 0.00037 0.00037 2.09881 A16 1.73926 -0.00001 0.00000 0.00006 0.00006 1.73932 A17 1.72790 0.00000 0.00000 -0.00057 -0.00057 1.72733 A18 2.08072 0.00000 0.00000 0.00009 0.00009 2.08081 A19 1.96755 0.00000 0.00000 -0.00004 -0.00004 1.96751 A20 1.94888 0.00000 0.00000 0.00005 0.00005 1.94893 A21 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90729 A22 1.91109 0.00000 0.00000 -0.00014 -0.00014 1.91096 A23 1.87932 0.00000 0.00000 0.00019 0.00019 1.87951 A24 1.84432 0.00000 0.00000 -0.00005 -0.00005 1.84427 A25 2.15609 0.00000 0.00000 -0.00053 -0.00053 2.15557 A26 2.15580 0.00000 0.00000 0.00003 0.00003 2.15582 A27 1.54315 0.00001 0.00000 0.00104 0.00104 1.54419 A28 1.86366 0.00001 0.00000 0.00065 0.00065 1.86432 A29 1.86537 0.00001 0.00000 0.00014 0.00014 1.86551 A30 2.21899 0.00000 0.00000 -0.00048 -0.00048 2.21851 A31 1.99485 0.00000 0.00000 -0.00033 -0.00033 1.99452 A32 1.90262 -0.00001 0.00000 -0.00034 -0.00034 1.90229 A33 1.86494 -0.00001 0.00000 -0.00066 -0.00066 1.86427 A34 1.54505 0.00000 0.00000 -0.00090 -0.00090 1.54415 A35 1.86571 0.00000 0.00000 -0.00014 -0.00014 1.86557 A36 2.21804 0.00000 0.00000 0.00051 0.00051 2.21855 A37 1.90199 0.00001 0.00000 0.00027 0.00027 1.90227 A38 1.99423 0.00000 0.00000 0.00029 0.00029 1.99453 A39 2.09948 -0.00001 0.00000 -0.00010 -0.00010 2.09938 A40 2.06719 0.00001 0.00000 0.00023 0.00023 2.06742 A41 2.09057 -0.00001 0.00000 -0.00003 -0.00003 2.09054 A42 2.06761 -0.00001 0.00000 -0.00021 -0.00021 2.06740 A43 2.09929 0.00001 0.00000 0.00010 0.00010 2.09939 A44 2.09051 0.00001 0.00000 0.00003 0.00003 2.09054 A45 1.86544 0.00000 0.00000 0.00000 0.00000 1.86544 A46 1.86556 0.00000 0.00000 -0.00011 -0.00011 1.86545 A47 1.87436 0.00000 0.00000 -0.00004 -0.00004 1.87432 A48 1.91779 0.00000 0.00000 0.00010 0.00010 1.91789 A49 1.91607 0.00000 0.00000 0.00008 0.00008 1.91615 A50 1.91798 0.00000 0.00000 -0.00009 -0.00009 1.91789 A51 1.91623 0.00000 0.00000 -0.00008 -0.00008 1.91615 A52 1.92089 0.00000 0.00000 0.00003 0.00003 1.92092 A53 1.05463 0.00000 0.00000 0.00093 0.00093 1.05557 A54 1.82316 0.00000 0.00000 0.00087 0.00087 1.82403 A55 1.82340 0.00000 0.00000 0.00046 0.00046 1.82386 D1 -1.22233 0.00000 0.00000 0.00027 0.00027 -1.22207 D2 -3.01183 -0.00001 0.00000 -0.00005 -0.00005 -3.01188 D3 0.56812 0.00000 0.00000 0.00131 0.00131 0.56943 D4 0.95854 0.00000 0.00000 0.00024 0.00024 0.95878 D5 -0.83096 -0.00001 0.00000 -0.00007 -0.00007 -0.83103 D6 2.74899 0.00000 0.00000 0.00128 0.00128 2.75027 D7 2.95569 0.00000 0.00000 0.00027 0.00027 2.95596 D8 1.16619 -0.00001 0.00000 -0.00004 -0.00004 1.16615 D9 -1.53705 0.00000 0.00000 0.00132 0.00132 -1.53573 D10 0.00125 0.00000 0.00000 -0.00153 -0.00153 -0.00028 D11 2.16136 0.00000 0.00000 -0.00170 -0.00170 2.15966 D12 -2.08778 0.00000 0.00000 -0.00173 -0.00173 -2.08951 D13 -2.15886 0.00000 0.00000 -0.00146 -0.00146 -2.16032 D14 0.00125 0.00000 0.00000 -0.00163 -0.00163 -0.00038 D15 2.03530 0.00000 0.00000 -0.00167 -0.00167 2.03363 D16 2.09046 0.00000 0.00000 -0.00160 -0.00160 2.08886 D17 -2.03262 0.00000 0.00000 -0.00177 -0.00177 -2.03439 D18 0.00143 0.00000 0.00000 -0.00180 -0.00180 -0.00038 D19 -1.77158 0.00000 0.00000 0.00048 0.00048 -1.77110 D20 0.42000 0.00000 0.00000 0.00048 0.00048 0.42049 D21 2.49183 0.00000 0.00000 0.00057 0.00057 2.49240 D22 -2.90756 0.00000 0.00000 -0.00019 -0.00019 -2.90775 D23 1.13289 -0.00001 0.00000 -0.00019 -0.00019 1.13270 D24 -0.90139 0.00000 0.00000 -0.00019 -0.00019 -0.90158 D25 -0.87086 0.00000 0.00000 -0.00021 -0.00021 -0.87107 D26 -3.11360 0.00000 0.00000 -0.00021 -0.00021 -3.11381 D27 1.13531 0.00001 0.00000 -0.00021 -0.00021 1.13510 D28 1.25632 0.00000 0.00000 -0.00013 -0.00013 1.25619 D29 -0.98641 0.00000 0.00000 -0.00013 -0.00013 -0.98654 D30 -3.02069 0.00001 0.00000 -0.00013 -0.00013 -3.02082 D31 -0.60013 0.00000 0.00000 -0.00085 -0.00085 -0.60098 D32 2.78389 0.00000 0.00000 -0.00048 -0.00048 2.78341 D33 1.13872 -0.00001 0.00000 0.00016 0.00016 1.13888 D34 -1.76045 0.00000 0.00000 0.00053 0.00053 -1.75991 D35 2.99578 0.00000 0.00000 0.00057 0.00057 2.99635 D36 0.09661 0.00001 0.00000 0.00094 0.00094 0.09755 D37 1.22194 0.00000 0.00000 0.00038 0.00038 1.22233 D38 -0.95892 0.00000 0.00000 0.00045 0.00045 -0.95847 D39 -2.95612 0.00000 0.00000 0.00048 0.00048 -2.95564 D40 3.01211 -0.00001 0.00000 0.00006 0.00006 3.01217 D41 0.83125 -0.00001 0.00000 0.00013 0.00013 0.83138 D42 -1.16595 0.00000 0.00000 0.00016 0.00016 -1.16580 D43 -0.57046 0.00000 0.00000 0.00147 0.00147 -0.56899 D44 -2.75133 0.00000 0.00000 0.00154 0.00154 -2.74979 D45 1.53466 0.00000 0.00000 0.00157 0.00157 1.53622 D46 -1.13253 -0.00001 0.00000 -0.00027 -0.00027 -1.13279 D47 2.90799 0.00000 0.00000 -0.00034 -0.00034 2.90764 D48 0.90181 0.00000 0.00000 -0.00035 -0.00035 0.90146 D49 3.11396 0.00000 0.00000 -0.00023 -0.00023 3.11373 D50 0.87129 0.00000 0.00000 -0.00031 -0.00031 0.87098 D51 -1.13489 0.00000 0.00000 -0.00031 -0.00031 -1.13520 D52 0.98664 0.00000 0.00000 -0.00017 -0.00017 0.98647 D53 -1.25603 0.00000 0.00000 -0.00025 -0.00025 -1.25628 D54 3.02098 0.00000 0.00000 -0.00025 -0.00025 3.02073 D55 -2.78292 0.00000 0.00000 -0.00058 -0.00058 -2.78350 D56 0.60189 0.00000 0.00000 -0.00102 -0.00102 0.60087 D57 1.75943 0.00000 0.00000 0.00064 0.00064 1.76007 D58 -1.13894 -0.00001 0.00000 0.00020 0.00020 -1.13874 D59 -0.09839 0.00001 0.00000 0.00090 0.00090 -0.09749 D60 -2.99676 0.00000 0.00000 0.00046 0.00046 -2.99630 D61 -0.42193 0.00000 0.00000 0.00193 0.00193 -0.42000 D62 1.76971 0.00000 0.00000 0.00181 0.00181 1.77152 D63 -2.49387 0.00000 0.00000 0.00194 0.00194 -2.49193 D64 -0.45459 0.00000 0.00000 0.00013 0.00013 -0.45446 D65 1.26721 0.00000 0.00000 0.00037 0.00037 1.26759 D66 0.45545 0.00000 0.00000 -0.00119 -0.00119 0.45425 D67 -1.26595 0.00000 0.00000 -0.00212 -0.00212 -1.26806 D68 -0.00005 0.00000 0.00000 0.00007 0.00007 0.00002 D69 1.76726 -0.00001 0.00000 -0.00145 -0.00145 1.76581 D70 -2.01016 0.00001 0.00000 0.00045 0.00045 -2.00971 D71 -1.76421 -0.00001 0.00000 -0.00163 -0.00163 -1.76585 D72 0.00310 -0.00002 0.00000 -0.00315 -0.00315 -0.00005 D73 2.50886 -0.00001 0.00000 -0.00126 -0.00126 2.50761 D74 2.00931 0.00001 0.00000 0.00041 0.00041 2.00972 D75 -2.50656 0.00000 0.00000 -0.00111 -0.00111 -2.50767 D76 -0.00080 0.00001 0.00000 0.00079 0.00079 -0.00001 D77 1.91067 0.00000 0.00000 -0.00063 -0.00063 1.91003 D78 -2.69625 0.00001 0.00000 0.00052 0.00052 -2.69573 D79 -0.09760 -0.00001 0.00000 -0.00130 -0.00130 -0.09890 D80 -1.91074 0.00000 0.00000 0.00075 0.00075 -1.90999 D81 0.09887 -0.00001 0.00000 0.00004 0.00004 0.09891 D82 2.69404 0.00000 0.00000 0.00176 0.00176 2.69580 D83 -0.00079 0.00001 0.00000 0.00077 0.00077 -0.00002 D84 2.89963 0.00000 0.00000 0.00041 0.00041 2.90004 D85 -2.90044 0.00000 0.00000 0.00034 0.00034 -2.90010 D86 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D87 0.15703 0.00000 0.00000 0.00132 0.00132 0.15835 D88 -1.92864 0.00000 0.00000 0.00139 0.00139 -1.92725 D89 2.23963 0.00000 0.00000 0.00124 0.00124 2.24087 D90 -0.15752 0.00000 0.00000 -0.00083 -0.00083 -0.15836 D91 1.92802 0.00000 0.00000 -0.00078 -0.00078 1.92724 D92 -2.24002 0.00000 0.00000 -0.00086 -0.00086 -2.24088 D93 0.48295 0.00000 0.00000 -0.00064 -0.00064 0.48231 D94 1.57593 0.00001 0.00000 0.00054 0.00054 1.57647 D95 -1.57587 0.00000 0.00000 -0.00060 -0.00060 -1.57647 D96 -0.48289 0.00000 0.00000 0.00058 0.00058 -0.48230 D97 2.59498 0.00000 0.00000 -0.00046 -0.00046 2.59451 D98 -2.59523 0.00001 0.00000 0.00072 0.00072 -2.59451 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003103 0.001800 NO RMS Displacement 0.000600 0.001200 YES Predicted change in Energy=-1.440905D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729437 -0.779456 1.440269 2 6 0 1.176120 -1.364446 0.115936 3 6 0 1.176047 1.364610 0.116860 4 6 0 0.729182 0.778721 1.440731 5 1 0 -0.253393 -1.184139 1.705794 6 1 0 1.419030 -1.142389 2.215056 7 1 0 -0.253871 1.182943 1.706121 8 1 0 1.418362 1.141431 2.215989 9 6 0 -0.739773 -0.694379 -0.998487 10 1 0 -0.459808 -1.344083 -1.810900 11 6 0 -0.739926 0.694842 -0.998057 12 1 0 -0.460070 1.345144 -1.810031 13 1 0 1.073756 2.444809 0.023147 14 1 0 1.073877 -2.444588 0.021534 15 6 0 2.118376 0.704238 -0.656833 16 1 0 2.683961 1.245026 -1.413177 17 6 0 2.118408 -0.703516 -0.657321 18 1 0 2.683992 -1.243753 -1.414061 19 8 0 -1.823047 -1.148051 -0.249577 20 8 0 -1.823311 1.147787 -0.248871 21 6 0 -2.431448 -0.000388 0.334981 22 1 0 -2.263793 -0.000706 1.420783 23 1 0 -3.508223 -0.000445 0.120155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515123 0.000000 3 C 2.558885 2.729056 0.000000 4 C 1.558178 2.558906 1.515120 0.000000 5 H 1.095549 2.145616 3.326279 2.211003 0.000000 6 H 1.098888 2.124764 3.278187 2.183148 1.748740 7 H 2.211014 3.326072 2.145557 1.095546 2.367082 8 H 2.183155 3.278463 2.124821 1.098886 2.909182 9 C 2.848394 2.315508 3.025525 3.205876 2.790979 10 H 3.507592 2.527721 3.705307 4.061170 3.526375 11 C 3.205935 3.025373 2.315725 2.848334 3.328377 12 H 4.061195 3.705178 2.527877 3.507507 4.336013 13 H 3.538739 3.811759 1.089071 2.214526 4.214485 14 H 2.214523 1.089070 3.811761 3.538737 2.487390 15 C 2.920332 2.400931 1.386606 2.516979 3.843600 16 H 4.007599 3.379514 2.151539 3.490471 4.925126 17 C 2.516921 1.386601 2.400948 2.920411 3.382418 18 H 3.490423 2.151542 3.379523 4.007683 4.285473 19 O 3.083280 3.029097 3.929670 3.617107 2.507706 20 O 3.617179 3.929503 3.029343 3.083211 3.423921 21 C 3.437994 3.863054 3.863265 3.437918 2.832722 22 H 3.092937 3.923699 3.923875 3.092864 2.350202 23 H 4.506365 4.878893 4.879116 4.506288 3.809108 6 7 8 9 10 6 H 0.000000 7 H 2.909430 0.000000 8 H 2.283820 1.748728 0.000000 9 C 3.897179 3.327964 4.284927 0.000000 10 H 4.447363 4.335632 5.091280 1.077270 0.000000 11 C 4.284928 2.790533 3.897145 1.389221 2.212780 12 H 5.091185 3.525925 4.447340 2.212801 2.689227 13 H 4.218017 2.487428 2.574121 3.766580 4.480095 14 H 2.574178 4.214230 4.218274 2.719008 2.630802 15 C 3.485235 3.382346 2.989024 3.200292 3.489201 16 H 4.523702 4.285409 3.844908 3.956667 4.092060 17 C 2.988694 3.843475 3.485657 2.878486 2.896251 18 H 3.844593 4.924980 4.524177 3.492374 3.170335 19 O 4.072531 3.423537 4.671988 1.392899 2.081965 20 O 4.672111 2.507264 4.072348 2.264852 3.241680 21 C 4.434527 2.832338 4.434295 2.263078 3.209000 22 H 3.936686 2.349943 3.936380 2.942224 3.937359 23 H 5.474530 3.808741 5.474271 3.065489 3.850606 11 12 13 14 15 11 C 0.000000 12 H 1.077271 0.000000 13 H 2.719317 2.631050 0.000000 14 H 3.766361 4.479922 4.889398 0.000000 15 C 2.878613 2.896378 2.140839 3.386188 0.000000 16 H 3.492567 3.170559 2.468859 4.273643 1.088299 17 C 3.200248 3.489169 3.386191 2.140846 1.407755 18 H 3.956567 4.091980 4.273630 2.468889 2.165175 19 O 2.264869 3.241720 4.623255 3.185385 4.373974 20 O 1.392897 2.081970 3.185790 4.622984 3.987489 21 C 2.263091 3.209028 4.285170 4.284818 4.709680 22 H 2.942234 3.937370 4.367283 4.366978 4.900697 23 H 3.065500 3.850645 5.194537 5.194151 5.723540 16 17 18 19 20 16 H 0.000000 17 C 2.165176 0.000000 18 H 2.488779 1.088299 0.000000 19 O 5.233918 3.987347 4.656026 0.000000 20 O 4.656239 4.373936 5.233824 2.295839 0.000000 21 C 5.547478 4.709591 5.547326 1.424427 1.424437 22 H 5.836389 4.900627 5.836272 2.073827 2.073838 23 H 6.499650 5.723440 6.499474 2.072082 2.072088 21 22 23 21 C 0.000000 22 H 1.098669 0.000000 23 H 1.097996 1.800067 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 0.792329 -0.778915 1.416792 2 6 0 1.193907 -1.364519 0.078361 3 6 0 1.194150 1.364537 0.078120 4 6 0 0.792253 0.779263 1.416597 5 1 0 -0.181001 -1.183368 1.715577 6 1 0 1.507693 -1.141601 2.167970 7 1 0 -0.181220 1.183714 1.714909 8 1 0 1.507295 1.142218 2.167948 9 6 0 -0.758510 -0.694696 -0.970916 10 1 0 -0.506249 -1.344778 -1.792055 11 6 0 -0.758503 0.694525 -0.971076 12 1 0 -0.506199 1.344449 -1.792327 13 1 0 1.088862 2.444708 -0.012542 14 1 0 1.088416 -2.444689 -0.012067 15 6 0 2.109705 0.703725 -0.726718 16 1 0 2.649443 1.244125 -1.501988 17 6 0 2.109574 -0.704030 -0.726605 18 1 0 2.649184 -1.244654 -1.501809 19 8 0 -1.815883 -1.147922 -0.185604 20 8 0 -1.815884 1.147916 -0.185872 21 6 0 -2.404047 0.000061 0.418704 22 1 0 -2.199766 0.000183 1.498215 23 1 0 -3.487472 0.000041 0.240417 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100582 1.0127517 0.9486927 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5348025734 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 2.1\Exo_Product(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000603 0.000029 0.000138 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668994 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000487 0.000000014 0.000004077 2 6 -0.000004896 -0.000000559 0.000001058 3 6 0.000003213 -0.000003963 -0.000001573 4 6 -0.000000403 0.000001220 -0.000001496 5 1 0.000000928 -0.000000951 -0.000002373 6 1 -0.000001520 -0.000000266 0.000001324 7 1 -0.000000137 0.000000795 0.000002713 8 1 0.000001435 0.000000496 -0.000000347 9 6 0.000008994 -0.000002954 0.000000821 10 1 0.000000560 -0.000000754 -0.000000779 11 6 -0.000002574 0.000001338 -0.000002370 12 1 0.000001474 -0.000000735 0.000000942 13 1 -0.000001479 -0.000000345 -0.000001604 14 1 0.000001498 -0.000000171 -0.000001248 15 6 -0.000004045 0.000001873 0.000005225 16 1 -0.000000755 -0.000000056 -0.000000673 17 6 0.000004232 0.000000533 -0.000001947 18 1 -0.000000539 0.000000329 -0.000000217 19 8 -0.000002000 -0.000002818 -0.000002505 20 8 -0.000000851 0.000004338 0.000001909 21 6 -0.000003539 0.000001475 0.000000626 22 1 -0.000000399 0.000000557 -0.000001371 23 1 0.000000316 0.000000604 -0.000000189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008994 RMS 0.000002235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004849 RMS 0.000000922 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03855 0.00092 0.00099 0.00219 0.00472 Eigenvalues --- 0.00513 0.01369 0.01411 0.01474 0.01492 Eigenvalues --- 0.01786 0.01985 0.02298 0.02350 0.02522 Eigenvalues --- 0.02899 0.03113 0.03308 0.03332 0.03729 Eigenvalues --- 0.04109 0.04285 0.04726 0.04988 0.05274 Eigenvalues --- 0.05289 0.05447 0.05455 0.06142 0.06462 Eigenvalues --- 0.08226 0.08331 0.08880 0.09351 0.11186 Eigenvalues --- 0.11771 0.12153 0.12716 0.15482 0.16209 Eigenvalues --- 0.16907 0.18919 0.23065 0.23909 0.25523 Eigenvalues --- 0.26021 0.27573 0.28224 0.29805 0.30385 Eigenvalues --- 0.30981 0.32068 0.33296 0.33999 0.35165 Eigenvalues --- 0.35186 0.36041 0.36145 0.38807 0.38926 Eigenvalues --- 0.40719 0.40986 0.43197 Eigenvectors required to have negative eigenvalues: R9 R5 D75 D73 D82 1 -0.56552 -0.56468 0.17125 -0.17090 -0.14956 D78 R17 D69 D71 D56 1 0.14921 0.13086 0.11629 -0.11572 0.10669 RFO step: Lambda0=6.192068733D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010492 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R2 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R3 2.07029 0.00000 0.00000 0.00000 0.00000 2.07028 R4 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R5 4.37568 0.00000 0.00000 0.00021 0.00021 4.37589 R6 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R7 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R8 2.86316 0.00000 0.00000 0.00000 0.00000 2.86317 R9 4.37609 0.00000 0.00000 -0.00019 -0.00019 4.37589 R10 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R11 2.62031 0.00000 0.00000 -0.00001 -0.00001 2.62029 R12 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R13 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R14 4.44124 0.00000 0.00000 -0.00015 -0.00015 4.44109 R15 4.44075 0.00000 0.00000 0.00050 0.00050 4.44125 R16 2.03574 0.00000 0.00000 0.00000 0.00000 2.03575 R17 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R18 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R19 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R20 2.63219 0.00000 0.00000 0.00001 0.00001 2.63221 R21 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R22 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R23 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R24 2.69178 0.00000 0.00000 0.00002 0.00002 2.69180 R25 2.69180 0.00000 0.00000 0.00000 0.00000 2.69179 R26 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R27 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A1 1.96753 0.00000 0.00000 -0.00002 -0.00002 1.96751 A2 1.91103 0.00000 0.00000 -0.00004 -0.00004 1.91099 A3 1.87943 0.00000 0.00000 0.00005 0.00005 1.87948 A4 1.94891 0.00000 0.00000 0.00001 0.00001 1.94893 A5 1.90728 0.00000 0.00000 0.00001 0.00001 1.90728 A6 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A7 1.63586 0.00000 0.00000 -0.00009 -0.00009 1.63577 A8 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A9 2.09873 0.00000 0.00000 0.00005 0.00005 2.09878 A10 1.73920 0.00000 0.00000 0.00004 0.00004 1.73924 A11 1.72739 0.00000 0.00000 -0.00005 -0.00005 1.72734 A12 2.08083 0.00000 0.00000 -0.00002 -0.00002 2.08081 A13 1.63566 0.00000 0.00000 0.00013 0.00013 1.63578 A14 2.01643 0.00000 0.00000 0.00000 0.00000 2.01643 A15 2.09881 0.00000 0.00000 -0.00004 -0.00004 2.09877 A16 1.73932 0.00000 0.00000 -0.00008 -0.00008 1.73924 A17 1.72733 0.00000 0.00000 0.00002 0.00002 1.72735 A18 2.08081 0.00000 0.00000 0.00001 0.00001 2.08082 A19 1.96751 0.00000 0.00000 0.00001 0.00001 1.96752 A20 1.94893 0.00000 0.00000 -0.00001 -0.00001 1.94892 A21 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A22 1.91096 0.00000 0.00000 0.00005 0.00005 1.91100 A23 1.87951 0.00000 0.00000 -0.00005 -0.00005 1.87945 A24 1.84427 0.00000 0.00000 0.00001 0.00001 1.84428 A25 2.15557 0.00000 0.00000 0.00016 0.00016 2.15572 A26 2.15582 0.00000 0.00000 -0.00017 -0.00017 2.15565 A27 1.54419 0.00000 0.00000 -0.00005 -0.00005 1.54414 A28 1.86432 0.00000 0.00000 -0.00002 -0.00002 1.86430 A29 1.86551 0.00000 0.00000 0.00005 0.00005 1.86557 A30 2.21851 0.00000 0.00000 0.00003 0.00003 2.21854 A31 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A32 1.90229 0.00000 0.00000 -0.00001 -0.00001 1.90228 A33 1.86427 0.00000 0.00000 0.00002 0.00002 1.86429 A34 1.54415 0.00000 0.00000 0.00000 0.00000 1.54415 A35 1.86557 0.00000 0.00000 -0.00001 -0.00001 1.86556 A36 2.21855 0.00000 0.00000 -0.00002 -0.00002 2.21853 A37 1.90227 0.00000 0.00000 0.00002 0.00002 1.90228 A38 1.99453 0.00000 0.00000 0.00000 0.00000 1.99452 A39 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A40 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A41 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A42 2.06740 0.00000 0.00000 0.00001 0.00001 2.06741 A43 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A44 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A45 1.86544 0.00000 0.00000 0.00000 0.00000 1.86545 A46 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 A47 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A48 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A49 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A50 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91788 A51 1.91615 0.00000 0.00000 0.00001 0.00001 1.91615 A52 1.92092 0.00000 0.00000 0.00000 0.00000 1.92092 A53 1.05557 0.00000 0.00000 -0.00004 -0.00004 1.05553 A54 1.82403 0.00000 0.00000 -0.00007 -0.00007 1.82395 A55 1.82386 0.00000 0.00000 0.00011 0.00011 1.82397 D1 -1.22207 0.00000 0.00000 -0.00015 -0.00015 -1.22221 D2 -3.01188 0.00000 0.00000 -0.00015 -0.00015 -3.01203 D3 0.56943 0.00000 0.00000 -0.00025 -0.00025 0.56918 D4 0.95878 0.00000 0.00000 -0.00017 -0.00017 0.95861 D5 -0.83103 0.00000 0.00000 -0.00017 -0.00017 -0.83121 D6 2.75027 0.00000 0.00000 -0.00027 -0.00027 2.75000 D7 2.95596 0.00000 0.00000 -0.00018 -0.00018 2.95578 D8 1.16615 0.00000 0.00000 -0.00018 -0.00018 1.16597 D9 -1.53573 0.00000 0.00000 -0.00028 -0.00028 -1.53601 D10 -0.00028 0.00000 0.00000 0.00032 0.00032 0.00004 D11 2.15966 0.00000 0.00000 0.00038 0.00038 2.16004 D12 -2.08951 0.00000 0.00000 0.00038 0.00038 -2.08913 D13 -2.16032 0.00000 0.00000 0.00037 0.00037 -2.15994 D14 -0.00038 0.00000 0.00000 0.00044 0.00044 0.00006 D15 2.03363 0.00000 0.00000 0.00044 0.00044 2.03407 D16 2.08886 0.00000 0.00000 0.00038 0.00038 2.08923 D17 -2.03439 0.00000 0.00000 0.00044 0.00044 -2.03395 D18 -0.00038 0.00000 0.00000 0.00044 0.00044 0.00007 D19 -1.77110 0.00000 0.00000 -0.00017 -0.00017 -1.77127 D20 0.42049 0.00000 0.00000 -0.00021 -0.00021 0.42027 D21 2.49240 0.00000 0.00000 -0.00020 -0.00020 2.49219 D22 -2.90775 0.00000 0.00000 0.00005 0.00005 -2.90771 D23 1.13270 0.00000 0.00000 0.00004 0.00004 1.13274 D24 -0.90158 0.00000 0.00000 0.00004 0.00004 -0.90154 D25 -0.87107 0.00000 0.00000 0.00005 0.00005 -0.87102 D26 -3.11381 0.00000 0.00000 0.00005 0.00005 -3.11376 D27 1.13510 0.00000 0.00000 0.00004 0.00004 1.13515 D28 1.25619 0.00000 0.00000 0.00002 0.00002 1.25622 D29 -0.98654 0.00000 0.00000 0.00002 0.00002 -0.98652 D30 -3.02082 0.00000 0.00000 0.00001 0.00001 -3.02080 D31 -0.60098 0.00000 0.00000 0.00006 0.00006 -0.60092 D32 2.78341 0.00000 0.00000 0.00009 0.00009 2.78350 D33 1.13888 0.00000 0.00000 -0.00006 -0.00006 1.13883 D34 -1.75991 0.00000 0.00000 -0.00003 -0.00003 -1.75994 D35 2.99635 0.00000 0.00000 -0.00005 -0.00005 2.99630 D36 0.09755 0.00000 0.00000 -0.00002 -0.00002 0.09753 D37 1.22233 0.00000 0.00000 -0.00016 -0.00016 1.22217 D38 -0.95847 0.00000 0.00000 -0.00020 -0.00020 -0.95867 D39 -2.95564 0.00000 0.00000 -0.00020 -0.00020 -2.95584 D40 3.01217 0.00000 0.00000 -0.00019 -0.00019 3.01199 D41 0.83138 0.00000 0.00000 -0.00022 -0.00022 0.83116 D42 -1.16580 0.00000 0.00000 -0.00023 -0.00023 -1.16602 D43 -0.56899 0.00000 0.00000 -0.00025 -0.00025 -0.56924 D44 -2.74979 0.00000 0.00000 -0.00029 -0.00029 -2.75007 D45 1.53622 0.00000 0.00000 -0.00029 -0.00029 1.53593 D46 -1.13279 0.00000 0.00000 0.00005 0.00005 -1.13274 D47 2.90764 0.00000 0.00000 0.00007 0.00007 2.90771 D48 0.90146 0.00000 0.00000 0.00007 0.00007 0.90154 D49 3.11373 0.00000 0.00000 0.00003 0.00003 3.11376 D50 0.87098 0.00000 0.00000 0.00005 0.00005 0.87103 D51 -1.13520 0.00000 0.00000 0.00005 0.00005 -1.13514 D52 0.98647 0.00000 0.00000 0.00004 0.00004 0.98651 D53 -1.25628 0.00000 0.00000 0.00006 0.00006 -1.25622 D54 3.02073 0.00000 0.00000 0.00006 0.00006 3.02079 D55 -2.78350 0.00000 0.00000 0.00002 0.00002 -2.78348 D56 0.60087 0.00000 0.00000 0.00007 0.00007 0.60094 D57 1.76007 0.00000 0.00000 -0.00013 -0.00013 1.75994 D58 -1.13874 0.00000 0.00000 -0.00008 -0.00008 -1.13882 D59 -0.09749 0.00000 0.00000 -0.00005 -0.00005 -0.09754 D60 -2.99630 0.00000 0.00000 0.00000 0.00000 -2.99631 D61 -0.42000 0.00000 0.00000 -0.00033 -0.00033 -0.42033 D62 1.77152 0.00000 0.00000 -0.00029 -0.00029 1.77123 D63 -2.49193 0.00000 0.00000 -0.00033 -0.00033 -2.49225 D64 -0.45446 0.00000 0.00000 0.00005 0.00005 -0.45440 D65 1.26759 0.00000 0.00000 0.00021 0.00021 1.26779 D66 0.45425 0.00000 0.00000 0.00017 0.00017 0.45443 D67 -1.26806 0.00000 0.00000 0.00032 0.00032 -1.26774 D68 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D69 1.76581 0.00000 0.00000 -0.00001 -0.00001 1.76580 D70 -2.00971 0.00000 0.00000 -0.00002 -0.00002 -2.00973 D71 -1.76585 0.00000 0.00000 0.00006 0.00006 -1.76579 D72 -0.00005 0.00000 0.00000 0.00006 0.00006 0.00001 D73 2.50761 0.00000 0.00000 0.00005 0.00005 2.50766 D74 2.00972 0.00000 0.00000 0.00004 0.00004 2.00976 D75 -2.50767 0.00000 0.00000 0.00004 0.00004 -2.50763 D76 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D77 1.91003 0.00000 0.00000 -0.00003 -0.00003 1.91001 D78 -2.69573 0.00000 0.00000 -0.00006 -0.00006 -2.69579 D79 -0.09890 0.00000 0.00000 -0.00003 -0.00003 -0.09892 D80 -1.90999 0.00000 0.00000 -0.00004 -0.00004 -1.91003 D81 0.09891 0.00000 0.00000 -0.00002 -0.00002 0.09889 D82 2.69580 0.00000 0.00000 -0.00003 -0.00003 2.69576 D83 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D84 2.90004 0.00000 0.00000 -0.00002 -0.00002 2.90002 D85 -2.90010 0.00000 0.00000 0.00006 0.00006 -2.90003 D86 -0.00004 0.00000 0.00000 0.00003 0.00003 0.00000 D87 0.15835 0.00000 0.00000 0.00002 0.00002 0.15837 D88 -1.92725 0.00000 0.00000 0.00002 0.00002 -1.92722 D89 2.24087 0.00000 0.00000 0.00002 0.00002 2.24089 D90 -0.15836 0.00000 0.00000 0.00000 0.00000 -0.15835 D91 1.92724 0.00000 0.00000 0.00000 0.00000 1.92724 D92 -2.24088 0.00000 0.00000 0.00000 0.00000 -2.24088 D93 0.48231 0.00000 0.00000 0.00002 0.00002 0.48233 D94 1.57647 0.00000 0.00000 -0.00001 -0.00001 1.57646 D95 -1.57647 0.00000 0.00000 0.00003 0.00003 -1.57645 D96 -0.48230 0.00000 0.00000 -0.00001 -0.00001 -0.48232 D97 2.59451 0.00000 0.00000 0.00002 0.00002 2.59453 D98 -2.59451 0.00000 0.00000 -0.00002 -0.00002 -2.59452 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000599 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-2.829043D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5582 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0955 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0989 -DE/DX = 0.0 ! ! R5 R(2,9) 2.3155 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0891 -DE/DX = 0.0 ! ! R7 R(2,17) 1.3866 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5151 -DE/DX = 0.0 ! ! R9 R(3,11) 2.3157 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0891 -DE/DX = 0.0 ! ! R11 R(3,15) 1.3866 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0955 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0989 -DE/DX = 0.0 ! ! R14 R(5,22) 2.3502 -DE/DX = 0.0 ! ! R15 R(7,22) 2.3499 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0773 -DE/DX = 0.0 ! ! R17 R(9,11) 1.3892 -DE/DX = 0.0 ! ! R18 R(9,19) 1.3929 -DE/DX = 0.0 ! ! R19 R(11,12) 1.0773 -DE/DX = 0.0 ! ! R20 R(11,20) 1.3929 -DE/DX = 0.0 ! ! R21 R(15,16) 1.0883 -DE/DX = 0.0 ! ! R22 R(15,17) 1.4078 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0883 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4244 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4244 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0987 -DE/DX = 0.0 ! ! R27 R(21,23) 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,4) 112.7312 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.4941 -DE/DX = 0.0 ! ! A3 A(2,1,6) 107.6832 -DE/DX = 0.0 ! ! A4 A(4,1,5) 111.6644 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.2788 -DE/DX = 0.0 ! ! A6 A(5,1,6) 105.6695 -DE/DX = 0.0 ! ! A7 A(1,2,9) 93.7277 -DE/DX = 0.0 ! ! A8 A(1,2,14) 115.5325 -DE/DX = 0.0 ! ! A9 A(1,2,17) 120.2485 -DE/DX = 0.0 ! ! A10 A(9,2,14) 99.6491 -DE/DX = 0.0 ! ! A11 A(9,2,17) 98.9722 -DE/DX = 0.0 ! ! A12 A(14,2,17) 119.2228 -DE/DX = 0.0 ! ! A13 A(4,3,11) 93.7164 -DE/DX = 0.0 ! ! A14 A(4,3,13) 115.5329 -DE/DX = 0.0 ! ! A15 A(4,3,15) 120.2529 -DE/DX = 0.0 ! ! A16 A(11,3,13) 99.6559 -DE/DX = 0.0 ! ! A17 A(11,3,15) 98.9687 -DE/DX = 0.0 ! ! A18 A(13,3,15) 119.2216 -DE/DX = 0.0 ! ! A19 A(1,4,3) 112.7299 -DE/DX = 0.0 ! ! A20 A(1,4,7) 111.6655 -DE/DX = 0.0 ! ! A21 A(1,4,8) 109.2795 -DE/DX = 0.0 ! ! A22 A(3,4,7) 109.4899 -DE/DX = 0.0 ! ! A23 A(3,4,8) 107.6879 -DE/DX = 0.0 ! ! A24 A(7,4,8) 105.6688 -DE/DX = 0.0 ! ! A25 A(1,5,22) 123.5049 -DE/DX = 0.0 ! ! A26 A(4,7,22) 123.5195 -DE/DX = 0.0 ! ! A27 A(2,9,10) 88.4756 -DE/DX = 0.0 ! ! A28 A(2,9,11) 106.8175 -DE/DX = 0.0 ! ! A29 A(2,9,19) 106.8861 -DE/DX = 0.0 ! ! A30 A(10,9,11) 127.1113 -DE/DX = 0.0 ! ! A31 A(10,9,19) 114.2774 -DE/DX = 0.0 ! ! A32 A(11,9,19) 108.993 -DE/DX = 0.0 ! ! A33 A(3,11,9) 106.8151 -DE/DX = 0.0 ! ! A34 A(3,11,12) 88.4733 -DE/DX = 0.0 ! ! A35 A(3,11,20) 106.889 -DE/DX = 0.0 ! ! A36 A(9,11,12) 127.1134 -DE/DX = 0.0 ! ! A37 A(9,11,20) 108.9919 -DE/DX = 0.0 ! ! A38 A(12,11,20) 114.2779 -DE/DX = 0.0 ! ! A39 A(3,15,16) 120.2855 -DE/DX = 0.0 ! ! A40 A(3,15,17) 118.4544 -DE/DX = 0.0 ! ! A41 A(16,15,17) 119.7792 -DE/DX = 0.0 ! ! A42 A(2,17,15) 118.4535 -DE/DX = 0.0 ! ! A43 A(2,17,18) 120.2863 -DE/DX = 0.0 ! ! A44 A(15,17,18) 119.7791 -DE/DX = 0.0 ! ! A45 A(9,19,21) 106.8821 -DE/DX = 0.0 ! ! A46 A(11,20,21) 106.8825 -DE/DX = 0.0 ! ! A47 A(19,21,20) 107.3904 -DE/DX = 0.0 ! ! A48 A(19,21,22) 109.8869 -DE/DX = 0.0 ! ! A49 A(19,21,23) 109.7874 -DE/DX = 0.0 ! ! A50 A(20,21,22) 109.887 -DE/DX = 0.0 ! ! A51 A(20,21,23) 109.7872 -DE/DX = 0.0 ! ! A52 A(22,21,23) 110.0604 -DE/DX = 0.0 ! ! A53 A(5,22,7) 60.4794 -DE/DX = 0.0 ! ! A54 A(5,22,21) 104.509 -DE/DX = 0.0 ! ! A55 A(7,22,21) 104.4997 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -70.0192 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -172.5679 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 32.6258 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 54.934 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -47.6147 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) 157.579 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) 169.3641 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 66.8155 -DE/DX = 0.0 ! ! D9 D(6,1,2,17) -87.9908 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.016 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 123.7394 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -119.7203 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -123.7771 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) -0.0217 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 116.5186 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 119.6828 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -116.5619 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) -0.0215 -DE/DX = 0.0 ! ! D19 D(2,1,5,22) -101.4768 -DE/DX = 0.0 ! ! D20 D(4,1,5,22) 24.0921 -DE/DX = 0.0 ! ! D21 D(6,1,5,22) 142.8037 -DE/DX = 0.0 ! ! D22 D(1,2,9,10) -166.6019 -DE/DX = 0.0 ! ! D23 D(1,2,9,11) 64.8989 -DE/DX = 0.0 ! ! D24 D(1,2,9,19) -51.6565 -DE/DX = 0.0 ! ! D25 D(14,2,9,10) -49.9087 -DE/DX = 0.0 ! ! D26 D(14,2,9,11) -178.4079 -DE/DX = 0.0 ! ! D27 D(14,2,9,19) 65.0367 -DE/DX = 0.0 ! ! D28 D(17,2,9,10) 71.9746 -DE/DX = 0.0 ! ! D29 D(17,2,9,11) -56.5246 -DE/DX = 0.0 ! ! D30 D(17,2,9,19) -173.08 -DE/DX = 0.0 ! ! D31 D(1,2,17,15) -34.4337 -DE/DX = 0.0 ! ! D32 D(1,2,17,18) 159.4776 -DE/DX = 0.0 ! ! D33 D(9,2,17,15) 65.2533 -DE/DX = 0.0 ! ! D34 D(9,2,17,18) -100.8355 -DE/DX = 0.0 ! ! D35 D(14,2,17,15) 171.6781 -DE/DX = 0.0 ! ! D36 D(14,2,17,18) 5.5894 -DE/DX = 0.0 ! ! D37 D(11,3,4,1) 70.0342 -DE/DX = 0.0 ! ! D38 D(11,3,4,7) -54.9163 -DE/DX = 0.0 ! ! D39 D(11,3,4,8) -169.346 -DE/DX = 0.0 ! ! D40 D(13,3,4,1) 172.5849 -DE/DX = 0.0 ! ! D41 D(13,3,4,7) 47.6344 -DE/DX = 0.0 ! ! D42 D(13,3,4,8) -66.7953 -DE/DX = 0.0 ! ! D43 D(15,3,4,1) -32.6007 -DE/DX = 0.0 ! ! D44 D(15,3,4,7) -157.5512 -DE/DX = 0.0 ! ! D45 D(15,3,4,8) 88.0191 -DE/DX = 0.0 ! ! D46 D(4,3,11,9) -64.9044 -DE/DX = 0.0 ! ! D47 D(4,3,11,12) 166.5956 -DE/DX = 0.0 ! ! D48 D(4,3,11,20) 51.6501 -DE/DX = 0.0 ! ! D49 D(13,3,11,9) 178.4035 -DE/DX = 0.0 ! ! D50 D(13,3,11,12) 49.9034 -DE/DX = 0.0 ! ! D51 D(13,3,11,20) -65.0421 -DE/DX = 0.0 ! ! D52 D(15,3,11,9) 56.5205 -DE/DX = 0.0 ! ! D53 D(15,3,11,12) -71.9795 -DE/DX = 0.0 ! ! D54 D(15,3,11,20) 173.075 -DE/DX = 0.0 ! ! D55 D(4,3,15,16) -159.4828 -DE/DX = 0.0 ! ! D56 D(4,3,15,17) 34.4274 -DE/DX = 0.0 ! ! D57 D(11,3,15,16) 100.8447 -DE/DX = 0.0 ! ! D58 D(11,3,15,17) -65.2451 -DE/DX = 0.0 ! ! D59 D(13,3,15,16) -5.5857 -DE/DX = 0.0 ! ! D60 D(13,3,15,17) -171.6755 -DE/DX = 0.0 ! ! D61 D(1,4,7,22) -24.0643 -DE/DX = 0.0 ! ! D62 D(3,4,7,22) 101.5006 -DE/DX = 0.0 ! ! D63 D(8,4,7,22) -142.7769 -DE/DX = 0.0 ! ! D64 D(1,5,22,7) -26.0385 -DE/DX = 0.0 ! ! D65 D(1,5,22,21) 72.6273 -DE/DX = 0.0 ! ! D66 D(4,7,22,5) 26.0268 -DE/DX = 0.0 ! ! D67 D(4,7,22,21) -72.6547 -DE/DX = 0.0 ! ! D68 D(2,9,11,3) 0.0012 -DE/DX = 0.0 ! ! D69 D(2,9,11,12) 101.1737 -DE/DX = 0.0 ! ! D70 D(2,9,11,20) -115.148 -DE/DX = 0.0 ! ! D71 D(10,9,11,3) -101.1755 -DE/DX = 0.0 ! ! D72 D(10,9,11,12) -0.003 -DE/DX = 0.0 ! ! D73 D(10,9,11,20) 143.6753 -DE/DX = 0.0 ! ! D74 D(19,9,11,3) 115.1487 -DE/DX = 0.0 ! ! D75 D(19,9,11,12) -143.6787 -DE/DX = 0.0 ! ! D76 D(19,9,11,20) -0.0005 -DE/DX = 0.0 ! ! D77 D(2,9,19,21) 109.4369 -DE/DX = 0.0 ! ! D78 D(10,9,19,21) -154.4541 -DE/DX = 0.0 ! ! D79 D(11,9,19,21) -5.6664 -DE/DX = 0.0 ! ! D80 D(3,11,20,21) -109.4344 -DE/DX = 0.0 ! ! D81 D(9,11,20,21) 5.6671 -DE/DX = 0.0 ! ! D82 D(12,11,20,21) 154.4578 -DE/DX = 0.0 ! ! D83 D(3,15,17,2) -0.0011 -DE/DX = 0.0 ! ! D84 D(3,15,17,18) 166.1601 -DE/DX = 0.0 ! ! D85 D(16,15,17,2) -166.1632 -DE/DX = 0.0 ! ! D86 D(16,15,17,18) -0.0021 -DE/DX = 0.0 ! ! D87 D(9,19,21,20) 9.0728 -DE/DX = 0.0 ! ! D88 D(9,19,21,22) -110.423 -DE/DX = 0.0 ! ! D89 D(9,19,21,23) 128.3925 -DE/DX = 0.0 ! ! D90 D(11,20,21,19) -9.0731 -DE/DX = 0.0 ! ! D91 D(11,20,21,22) 110.4226 -DE/DX = 0.0 ! ! D92 D(11,20,21,23) -128.393 -DE/DX = 0.0 ! ! D93 D(19,21,22,5) 27.6342 -DE/DX = 0.0 ! ! D94 D(19,21,22,7) 90.3253 -DE/DX = 0.0 ! ! D95 D(20,21,22,5) -90.3251 -DE/DX = 0.0 ! ! D96 D(20,21,22,7) -27.634 -DE/DX = 0.0 ! ! D97 D(23,21,22,5) 148.6546 -DE/DX = 0.0 ! ! D98 D(23,21,22,7) -148.6543 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729437 -0.779456 1.440269 2 6 0 1.176120 -1.364446 0.115936 3 6 0 1.176047 1.364610 0.116860 4 6 0 0.729182 0.778721 1.440731 5 1 0 -0.253393 -1.184139 1.705794 6 1 0 1.419030 -1.142389 2.215056 7 1 0 -0.253871 1.182943 1.706121 8 1 0 1.418362 1.141431 2.215989 9 6 0 -0.739773 -0.694379 -0.998487 10 1 0 -0.459808 -1.344083 -1.810900 11 6 0 -0.739926 0.694842 -0.998057 12 1 0 -0.460070 1.345144 -1.810031 13 1 0 1.073756 2.444809 0.023147 14 1 0 1.073877 -2.444588 0.021534 15 6 0 2.118376 0.704238 -0.656833 16 1 0 2.683961 1.245026 -1.413177 17 6 0 2.118408 -0.703516 -0.657321 18 1 0 2.683992 -1.243753 -1.414061 19 8 0 -1.823047 -1.148051 -0.249577 20 8 0 -1.823311 1.147787 -0.248871 21 6 0 -2.431448 -0.000388 0.334981 22 1 0 -2.263793 -0.000706 1.420783 23 1 0 -3.508223 -0.000445 0.120155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515123 0.000000 3 C 2.558885 2.729056 0.000000 4 C 1.558178 2.558906 1.515120 0.000000 5 H 1.095549 2.145616 3.326279 2.211003 0.000000 6 H 1.098888 2.124764 3.278187 2.183148 1.748740 7 H 2.211014 3.326072 2.145557 1.095546 2.367082 8 H 2.183155 3.278463 2.124821 1.098886 2.909182 9 C 2.848394 2.315508 3.025525 3.205876 2.790979 10 H 3.507592 2.527721 3.705307 4.061170 3.526375 11 C 3.205935 3.025373 2.315725 2.848334 3.328377 12 H 4.061195 3.705178 2.527877 3.507507 4.336013 13 H 3.538739 3.811759 1.089071 2.214526 4.214485 14 H 2.214523 1.089070 3.811761 3.538737 2.487390 15 C 2.920332 2.400931 1.386606 2.516979 3.843600 16 H 4.007599 3.379514 2.151539 3.490471 4.925126 17 C 2.516921 1.386601 2.400948 2.920411 3.382418 18 H 3.490423 2.151542 3.379523 4.007683 4.285473 19 O 3.083280 3.029097 3.929670 3.617107 2.507706 20 O 3.617179 3.929503 3.029343 3.083211 3.423921 21 C 3.437994 3.863054 3.863265 3.437918 2.832722 22 H 3.092937 3.923699 3.923875 3.092864 2.350202 23 H 4.506365 4.878893 4.879116 4.506288 3.809108 6 7 8 9 10 6 H 0.000000 7 H 2.909430 0.000000 8 H 2.283820 1.748728 0.000000 9 C 3.897179 3.327964 4.284927 0.000000 10 H 4.447363 4.335632 5.091280 1.077270 0.000000 11 C 4.284928 2.790533 3.897145 1.389221 2.212780 12 H 5.091185 3.525925 4.447340 2.212801 2.689227 13 H 4.218017 2.487428 2.574121 3.766580 4.480095 14 H 2.574178 4.214230 4.218274 2.719008 2.630802 15 C 3.485235 3.382346 2.989024 3.200292 3.489201 16 H 4.523702 4.285409 3.844908 3.956667 4.092060 17 C 2.988694 3.843475 3.485657 2.878486 2.896251 18 H 3.844593 4.924980 4.524177 3.492374 3.170335 19 O 4.072531 3.423537 4.671988 1.392899 2.081965 20 O 4.672111 2.507264 4.072348 2.264852 3.241680 21 C 4.434527 2.832338 4.434295 2.263078 3.209000 22 H 3.936686 2.349943 3.936380 2.942224 3.937359 23 H 5.474530 3.808741 5.474271 3.065489 3.850606 11 12 13 14 15 11 C 0.000000 12 H 1.077271 0.000000 13 H 2.719317 2.631050 0.000000 14 H 3.766361 4.479922 4.889398 0.000000 15 C 2.878613 2.896378 2.140839 3.386188 0.000000 16 H 3.492567 3.170559 2.468859 4.273643 1.088299 17 C 3.200248 3.489169 3.386191 2.140846 1.407755 18 H 3.956567 4.091980 4.273630 2.468889 2.165175 19 O 2.264869 3.241720 4.623255 3.185385 4.373974 20 O 1.392897 2.081970 3.185790 4.622984 3.987489 21 C 2.263091 3.209028 4.285170 4.284818 4.709680 22 H 2.942234 3.937370 4.367283 4.366978 4.900697 23 H 3.065500 3.850645 5.194537 5.194151 5.723540 16 17 18 19 20 16 H 0.000000 17 C 2.165176 0.000000 18 H 2.488779 1.088299 0.000000 19 O 5.233918 3.987347 4.656026 0.000000 20 O 4.656239 4.373936 5.233824 2.295839 0.000000 21 C 5.547478 4.709591 5.547326 1.424427 1.424437 22 H 5.836389 4.900627 5.836272 2.073827 2.073838 23 H 6.499650 5.723440 6.499474 2.072082 2.072088 21 22 23 21 C 0.000000 22 H 1.098669 0.000000 23 H 1.097996 1.800067 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 0.792329 -0.778915 1.416792 2 6 0 1.193907 -1.364519 0.078361 3 6 0 1.194150 1.364537 0.078120 4 6 0 0.792253 0.779263 1.416597 5 1 0 -0.181001 -1.183368 1.715577 6 1 0 1.507693 -1.141601 2.167970 7 1 0 -0.181220 1.183714 1.714909 8 1 0 1.507295 1.142218 2.167948 9 6 0 -0.758510 -0.694696 -0.970916 10 1 0 -0.506249 -1.344778 -1.792055 11 6 0 -0.758503 0.694525 -0.971076 12 1 0 -0.506199 1.344449 -1.792327 13 1 0 1.088862 2.444708 -0.012542 14 1 0 1.088416 -2.444689 -0.012067 15 6 0 2.109705 0.703725 -0.726718 16 1 0 2.649443 1.244125 -1.501988 17 6 0 2.109574 -0.704030 -0.726605 18 1 0 2.649184 -1.244654 -1.501809 19 8 0 -1.815883 -1.147922 -0.185604 20 8 0 -1.815884 1.147916 -0.185872 21 6 0 -2.404047 0.000061 0.418704 22 1 0 -2.199766 0.000183 1.498215 23 1 0 -3.487472 0.000041 0.240417 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100582 1.0127517 0.9486927 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01320 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44104 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38964 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31943 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11233 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22889 0.23612 0.24272 0.24911 Alpha virt. eigenvalues -- 0.30439 0.31362 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50831 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60743 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81071 0.82847 Alpha virt. eigenvalues -- 0.84211 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91386 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95124 1.00794 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02725 1.09209 1.09921 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15187 1.18946 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36726 1.37046 1.39833 1.42704 1.43216 Alpha virt. eigenvalues -- 1.43860 1.47574 1.49204 1.52643 1.58530 Alpha virt. eigenvalues -- 1.63999 1.66109 1.72044 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93562 1.95825 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98101 2.00053 2.01937 2.04161 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14083 2.16019 2.23013 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27992 2.29193 2.30961 2.31855 Alpha virt. eigenvalues -- 2.37117 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52224 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76592 2.80390 2.86686 2.87995 2.94456 Alpha virt. eigenvalues -- 3.10576 3.13119 4.00622 4.10578 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36207 4.37018 4.44858 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S -0.00001 -0.00001 -0.00002 -0.00010 0.00014 2 2S -0.00004 -0.00004 -0.00005 -0.00012 0.00029 3 2PX 0.00003 -0.00001 0.00006 0.00013 -0.00015 4 2PY -0.00001 0.00000 -0.00004 -0.00004 -0.00001 5 2PZ 0.00002 -0.00003 0.00000 0.00020 -0.00027 6 3S 0.00046 0.00018 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-0.00020 0.00028 27 4ZZ 0.00001 -0.00001 0.00003 -0.00013 0.00020 28 4XY 0.00000 0.00002 0.00002 -0.00007 0.00010 29 4XZ 0.00001 -0.00001 0.00003 0.00009 -0.00012 30 4YZ -0.00001 -0.00001 -0.00002 -0.00003 0.00005 31 3 C 1S -0.00002 0.00000 0.00004 -0.00011 -0.00023 32 2S -0.00015 -0.00003 0.00012 -0.00041 -0.00085 33 2PX -0.00001 -0.00002 -0.00003 0.00010 0.00008 34 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 35 2PZ 0.00000 0.00001 0.00003 -0.00003 -0.00010 36 3S 0.00115 0.00007 -0.00079 0.00147 0.00369 37 3PX 0.00003 0.00012 0.00019 -0.00090 -0.00076 38 3PY -0.00049 0.00003 0.00067 -0.00036 -0.00137 39 3PZ -0.00007 -0.00023 -0.00037 0.00000 -0.00002 40 4XX 0.00002 0.00001 0.00004 -0.00005 -0.00013 41 4YY -0.00002 0.00000 0.00004 -0.00020 -0.00028 42 4ZZ -0.00002 0.00000 0.00003 -0.00012 -0.00020 43 4XY -0.00001 -0.00001 -0.00002 0.00007 0.00010 44 4XZ -0.00002 0.00000 0.00003 0.00009 0.00012 45 4YZ 0.00000 0.00001 0.00002 0.00003 0.00005 46 4 C 1S 0.00000 -0.00001 -0.00002 -0.00010 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0.00837 -0.00005 180 4XX -0.00147 -0.00113 0.00041 0.00137 0.00003 181 4YY 0.00617 0.00172 -0.00079 0.00233 -0.00010 182 4ZZ -0.00165 0.00131 0.00022 -0.00138 -0.00003 183 4XY 0.00069 0.00056 0.00092 0.00087 0.00000 184 4XZ 0.00008 0.00004 0.00063 0.00003 0.00000 185 4YZ 0.00088 0.00085 0.00103 0.00059 -0.00006 186 22 H 1S -0.00186 0.00062 -0.00064 -0.00614 -0.00001 187 2S -0.00585 0.00419 -0.00312 -0.03003 -0.00022 188 23 H 1S -0.00165 -0.00522 -0.00040 0.00076 0.00010 189 2S -0.00220 -0.02177 -0.00267 0.00434 0.00072 166 167 168 169 170 166 4YY 0.00294 167 4ZZ -0.00008 0.00079 168 4XY 0.00000 0.00000 0.00161 169 4XZ 0.00000 0.00000 0.00000 0.00045 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00151 171 21 C 1S -0.00016 0.00000 -0.00006 -0.00001 -0.00007 172 2S 0.00280 -0.00007 0.00071 0.00011 0.00087 173 2PX 0.00180 0.00002 0.00006 0.00003 0.00054 174 2PY 0.00191 -0.00017 0.00036 0.00010 0.00075 175 2PZ 0.00188 -0.00009 0.00043 0.00001 0.00002 176 3S 0.00289 0.00029 0.00025 0.00002 0.00030 177 3PX 0.00087 0.00001 0.00017 0.00007 0.00012 178 3PY 0.00032 0.00018 0.00004 -0.00001 0.00005 179 3PZ 0.00093 -0.00026 0.00013 0.00005 0.00021 180 4XX -0.00001 -0.00004 0.00000 0.00000 0.00000 181 4YY -0.00006 -0.00008 0.00009 -0.00005 0.00010 182 4ZZ 0.00002 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00014 -0.00005 0.00000 0.00000 0.00010 184 4XZ 0.00015 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00018 0.00000 0.00007 0.00000 0.00000 186 22 H 1S 0.00000 0.00009 0.00000 0.00001 0.00003 187 2S -0.00014 0.00078 0.00002 0.00003 -0.00016 188 23 H 1S 0.00000 -0.00001 0.00003 0.00001 0.00000 189 2S -0.00028 -0.00023 -0.00009 0.00002 0.00001 171 172 173 174 175 171 21 C 1S 2.04980 172 2S -0.01427 0.34291 173 2PX 0.00000 0.00000 0.42805 174 2PY 0.00000 0.00000 0.00000 0.29269 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42487 176 3S -0.02762 0.21128 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08854 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04043 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.08272 180 4XX -0.00141 0.00019 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00728 0.00000 0.00000 0.00000 182 4ZZ -0.00140 -0.00031 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00189 0.03298 0.00488 0.00000 0.09572 187 2S -0.00105 0.01599 0.00409 0.00000 0.05685 188 23 H 1S -0.00189 0.03335 0.09741 0.00000 0.00385 189 2S -0.00112 0.01682 0.05688 0.00000 0.00314 176 177 178 179 180 176 3S 0.23348 177 3PX 0.00000 0.06207 178 3PY 0.00000 0.00000 0.02606 179 3PZ 0.00000 0.00000 0.00000 0.06494 180 4XX 0.00151 0.00000 0.00000 0.00000 0.00335 181 4YY -0.00812 0.00000 0.00000 0.00000 -0.00041 182 4ZZ 0.00201 0.00000 0.00000 0.00000 -0.00055 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.04348 0.00168 0.00000 0.04186 -0.00142 187 2S 0.03018 0.00184 0.00000 0.02575 -0.00569 188 23 H 1S 0.03985 0.04873 0.00000 0.00026 0.00897 189 2S 0.02109 0.04010 0.00000 -0.00020 0.00902 181 182 183 184 185 181 4YY 0.00343 182 4ZZ -0.00046 0.00350 183 4XY 0.00000 0.00000 0.00248 184 4XZ 0.00000 0.00000 0.00000 0.00106 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00274 186 22 H 1S -0.00145 0.00894 0.00000 0.00061 0.00000 187 2S -0.00314 0.01031 0.00000 0.00010 0.00000 188 23 H 1S -0.00137 -0.00146 0.00000 0.00049 0.00000 189 2S -0.00240 -0.00536 0.00000 0.00008 0.00000 186 187 188 189 186 22 H 1S 0.22401 187 2S 0.12138 0.19879 188 23 H 1S -0.00073 -0.01284 0.22350 189 2S -0.01185 -0.04733 0.11454 0.16572 Gross orbital populations: 1 1 1 C 1S 1.99220 2 2S 0.68132 3 2PX 0.72499 4 2PY 0.68460 5 2PZ 0.69614 6 3S 0.58935 7 3PX 0.33283 8 3PY 0.27009 9 3PZ 0.28728 10 4XX 0.00505 11 4YY -0.00217 12 4ZZ -0.00062 13 4XY 0.00716 14 4XZ 0.00969 15 4YZ 0.00762 16 2 C 1S 1.99262 17 2S 0.70383 18 2PX 0.61237 19 2PY 0.72535 20 2PZ 0.68244 21 3S 0.59620 22 3PX 0.32767 23 3PY 0.24311 24 3PZ 0.25795 25 4XX -0.01515 26 4YY 0.01157 27 4ZZ -0.00535 28 4XY 0.00395 29 4XZ 0.00662 30 4YZ 0.00631 31 3 C 1S 1.99262 32 2S 0.70383 33 2PX 0.61235 34 2PY 0.72536 35 2PZ 0.68244 36 3S 0.59618 37 3PX 0.32768 38 3PY 0.24310 39 3PZ 0.25796 40 4XX -0.01515 41 4YY 0.01157 42 4ZZ -0.00535 43 4XY 0.00395 44 4XZ 0.00662 45 4YZ 0.00631 46 4 C 1S 1.99220 47 2S 0.68132 48 2PX 0.72499 49 2PY 0.68460 50 2PZ 0.69614 51 3S 0.58935 52 3PX 0.33284 53 3PY 0.27010 54 3PZ 0.28727 55 4XX 0.00505 56 4YY -0.00217 57 4ZZ -0.00062 58 4XY 0.00716 59 4XZ 0.00968 60 4YZ 0.00762 61 5 H 1S 0.53199 62 2S 0.32148 63 6 H 1S 0.52953 64 2S 0.32409 65 7 H 1S 0.53199 66 2S 0.32146 67 8 H 1S 0.52953 68 2S 0.32410 69 9 C 1S 1.99219 70 2S 0.70394 71 2PX 0.59316 72 2PY 0.75710 73 2PZ 0.65429 74 3S 0.49499 75 3PX 0.25385 76 3PY 0.17400 77 3PZ 0.26763 78 4XX -0.00742 79 4YY 0.00527 80 4ZZ -0.00003 81 4XY 0.01112 82 4XZ 0.01091 83 4YZ 0.01425 84 10 H 1S 0.52971 85 2S 0.30213 86 11 C 1S 1.99219 87 2S 0.70394 88 2PX 0.59317 89 2PY 0.75708 90 2PZ 0.65431 91 3S 0.49498 92 3PX 0.25386 93 3PY 0.17399 94 3PZ 0.26763 95 4XX -0.00743 96 4YY 0.00526 97 4ZZ -0.00003 98 4XY 0.01112 99 4XZ 0.01091 100 4YZ 0.01425 101 12 H 1S 0.52970 102 2S 0.30213 103 13 H 1S 0.53359 104 2S 0.34361 105 14 H 1S 0.53359 106 2S 0.34361 107 15 C 1S 1.99191 108 2S 0.70501 109 2PX 0.64895 110 2PY 0.74796 111 2PZ 0.68314 112 3S 0.50002 113 3PX 0.32197 114 3PY 0.20202 115 3PZ 0.30110 116 4XX -0.01176 117 4YY 0.00154 118 4ZZ -0.00528 119 4XY 0.00869 120 4XZ 0.00540 121 4YZ 0.00997 122 16 H 1S 0.53307 123 2S 0.35110 124 17 C 1S 1.99191 125 2S 0.70501 126 2PX 0.64895 127 2PY 0.74795 128 2PZ 0.68316 129 3S 0.50002 130 3PX 0.32195 131 3PY 0.20204 132 3PZ 0.30110 133 4XX -0.01176 134 4YY 0.00155 135 4ZZ -0.00528 136 4XY 0.00869 137 4XZ 0.00540 138 4YZ 0.00997 139 18 H 1S 0.53307 140 2S 0.35110 141 19 O 1S 1.99234 142 2S 0.89932 143 2PX 0.93698 144 2PY 0.96356 145 2PZ 1.01236 146 3S 1.00625 147 3PX 0.52123 148 3PY 0.55959 149 3PZ 0.56879 150 4XX 0.00128 151 4YY -0.00122 152 4ZZ -0.00484 153 4XY 0.00765 154 4XZ 0.00371 155 4YZ 0.00696 156 20 O 1S 1.99234 157 2S 0.89932 158 2PX 0.93697 159 2PY 0.96358 160 2PZ 1.01234 161 3S 1.00625 162 3PX 0.52123 163 3PY 0.55961 164 3PZ 0.56877 165 4XX 0.00128 166 4YY -0.00122 167 4ZZ -0.00484 168 4XY 0.00765 169 4XZ 0.00371 170 4YZ 0.00696 171 21 C 1S 1.99193 172 2S 0.70992 173 2PX 0.73003 174 2PY 0.53059 175 2PZ 0.72491 176 3S 0.45533 177 3PX 0.24766 178 3PY 0.09849 179 3PZ 0.23699 180 4XX 0.01406 181 4YY 0.00335 182 4ZZ 0.01373 183 4XY 0.01768 184 4XZ 0.00681 185 4YZ 0.01937 186 22 H 1S 0.54161 187 2S 0.31784 188 23 H 1S 0.54013 189 2S 0.30933 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.060580 0.374473 -0.033027 0.333679 0.352752 0.375820 2 C 0.374473 4.999290 -0.022711 -0.033020 -0.033811 -0.039439 3 C -0.033027 -0.022711 4.999247 0.374478 0.001390 0.002383 4 C 0.333679 -0.033020 0.374478 5.060601 -0.027677 -0.034060 5 H 0.352752 -0.033811 0.001390 -0.027677 0.605942 -0.042566 6 H 0.375820 -0.039439 0.002383 -0.034060 -0.042566 0.602092 7 H -0.027675 0.001387 -0.033822 0.352741 -0.012412 0.004406 8 H -0.034061 0.002385 -0.039429 0.375818 0.004404 -0.012447 9 C -0.004126 0.109667 -0.006325 -0.014419 -0.010500 0.002065 10 H 0.000462 -0.018631 0.001041 0.000286 0.000522 -0.000059 11 C -0.014423 -0.006325 0.109649 -0.004115 0.000554 0.000341 12 H 0.000286 0.001041 -0.018621 0.000460 -0.000050 0.000003 13 H 0.005215 0.000137 0.361913 -0.051200 -0.000156 -0.000112 14 H -0.051199 0.361915 0.000137 0.005215 -0.000667 -0.000655 15 C -0.031229 -0.043944 0.553436 -0.023519 0.001073 0.001689 16 H -0.000156 0.006077 -0.052126 0.005698 0.000017 -0.000001 17 C -0.023518 0.553401 -0.043943 -0.031232 0.003494 -0.005866 18 H 0.005698 -0.052128 0.006077 -0.000156 -0.000199 -0.000050 19 O -0.004492 -0.010799 -0.000388 0.000320 0.013071 0.000029 20 O 0.000321 -0.000389 -0.010793 -0.004502 0.000123 -0.000028 21 C -0.000449 0.000260 0.000260 -0.000449 -0.000291 -0.000014 22 H 0.000521 0.000715 0.000715 0.000523 -0.001802 0.000088 23 H 0.000066 -0.000074 -0.000074 0.000065 0.000259 -0.000002 7 8 9 10 11 12 1 C -0.027675 -0.034061 -0.004126 0.000462 -0.014423 0.000286 2 C 0.001387 0.002385 0.109667 -0.018631 -0.006325 0.001041 3 C -0.033822 -0.039429 -0.006325 0.001041 0.109649 -0.018621 4 C 0.352741 0.375818 -0.014419 0.000286 -0.004115 0.000460 5 H -0.012412 0.004404 -0.010500 0.000522 0.000554 -0.000050 6 H 0.004406 -0.012447 0.002065 -0.000059 0.000341 0.000003 7 H 0.605955 -0.042571 0.000553 -0.000050 -0.010515 0.000523 8 H -0.042571 0.602096 0.000341 0.000003 0.002064 -0.000059 9 C 0.000553 0.000341 4.923714 0.381034 0.490222 -0.042177 10 H -0.000050 0.000003 0.381034 0.540699 -0.042178 -0.000192 11 C -0.010515 0.002064 0.490222 -0.042178 4.923717 0.381031 12 H 0.000523 -0.000059 -0.042177 -0.000192 0.381031 0.540690 13 H -0.000664 -0.000657 0.001099 -0.000034 -0.008899 -0.000379 14 H -0.000156 -0.000112 -0.008905 -0.000381 0.001100 -0.000034 15 C 0.003492 -0.005860 -0.022830 0.002106 -0.016884 -0.004214 16 H -0.000199 -0.000050 -0.000074 0.000020 0.000631 0.000298 17 C 0.001074 0.001687 -0.016904 -0.004215 -0.022839 0.002107 18 H 0.000017 -0.000001 0.000631 0.000298 -0.000074 0.000020 19 O 0.000124 -0.000028 0.230647 -0.036732 -0.039177 0.002500 20 O 0.013086 0.000029 -0.039178 0.002500 0.230651 -0.036732 21 C -0.000292 -0.000014 -0.058176 0.005649 -0.058174 0.005649 22 H -0.001806 0.000088 0.004888 -0.000394 0.004888 -0.000394 23 H 0.000259 -0.000002 0.003982 0.000081 0.003983 0.000081 13 14 15 16 17 18 1 C 0.005215 -0.051199 -0.031229 -0.000156 -0.023518 0.005698 2 C 0.000137 0.361915 -0.043944 0.006077 0.553401 -0.052128 3 C 0.361913 0.000137 0.553436 -0.052126 -0.043943 0.006077 4 C -0.051200 0.005215 -0.023519 0.005698 -0.031232 -0.000156 5 H -0.000156 -0.000667 0.001073 0.000017 0.003494 -0.000199 6 H -0.000112 -0.000655 0.001689 -0.000001 -0.005866 -0.000050 7 H -0.000664 -0.000156 0.003492 -0.000199 0.001074 0.000017 8 H -0.000657 -0.000112 -0.005860 -0.000050 0.001687 -0.000001 9 C 0.001099 -0.008905 -0.022830 -0.000074 -0.016904 0.000631 10 H -0.000034 -0.000381 0.002106 0.000020 -0.004215 0.000298 11 C -0.008899 0.001100 -0.016884 0.000631 -0.022839 -0.000074 12 H -0.000379 -0.000034 -0.004214 0.000298 0.002107 0.000020 13 H 0.613634 -0.000004 -0.042415 -0.007995 0.007379 -0.000145 14 H -0.000004 0.613631 0.007379 -0.000145 -0.042416 -0.007994 15 C -0.042415 0.007379 4.906196 0.367130 0.509928 -0.051750 16 H -0.007995 -0.000145 0.367130 0.624219 -0.051752 -0.007408 17 C 0.007379 -0.042416 0.509928 -0.051752 4.906266 0.367132 18 H -0.000145 -0.007994 -0.051750 -0.007408 0.367132 0.624218 19 O -0.000011 0.000524 0.000474 0.000001 0.000580 -0.000014 20 O 0.000523 -0.000011 0.000580 -0.000014 0.000474 0.000001 21 C -0.000038 -0.000038 -0.000126 0.000000 -0.000126 0.000000 22 H 0.000009 0.000009 -0.000062 0.000000 -0.000062 0.000000 23 H 0.000000 0.000000 0.000006 0.000000 0.000006 0.000000 19 20 21 22 23 1 C -0.004492 0.000321 -0.000449 0.000521 0.000066 2 C -0.010799 -0.000389 0.000260 0.000715 -0.000074 3 C -0.000388 -0.010793 0.000260 0.000715 -0.000074 4 C 0.000320 -0.004502 -0.000449 0.000523 0.000065 5 H 0.013071 0.000123 -0.000291 -0.001802 0.000259 6 H 0.000029 -0.000028 -0.000014 0.000088 -0.000002 7 H 0.000124 0.013086 -0.000292 -0.001806 0.000259 8 H -0.000028 0.000029 -0.000014 0.000088 -0.000002 9 C 0.230647 -0.039178 -0.058176 0.004888 0.003982 10 H -0.036732 0.002500 0.005649 -0.000394 0.000081 11 C -0.039177 0.230651 -0.058174 0.004888 0.003983 12 H 0.002500 -0.036732 0.005649 -0.000394 0.000081 13 H -0.000011 0.000523 -0.000038 0.000009 0.000000 14 H 0.000524 -0.000011 -0.000038 0.000009 0.000000 15 C 0.000474 0.000580 -0.000126 -0.000062 0.000006 16 H 0.000001 -0.000014 0.000000 0.000000 0.000000 17 C 0.000580 0.000474 -0.000126 -0.000062 0.000006 18 H -0.000014 0.000001 0.000000 0.000000 0.000000 19 O 8.190573 -0.042487 0.255656 -0.050950 -0.035469 20 O -0.042487 8.190558 0.255653 -0.050948 -0.035468 21 C 0.255656 0.255653 4.669071 0.360618 0.366229 22 H -0.050950 -0.050948 0.360618 0.665554 -0.072752 23 H -0.035469 -0.035468 0.366229 -0.072752 0.618286 Mulliken charges: 1 1 C -0.285516 2 C -0.149478 3 C -0.149465 4 C -0.285535 5 H 0.146531 6 H 0.146382 7 H 0.146546 8 H 0.146374 9 C 0.074772 10 H 0.168165 11 C 0.074773 12 H 0.168164 13 H 0.122802 14 H 0.122809 15 C -0.110655 16 H 0.115828 17 C -0.110652 18 H 0.115826 19 O -0.473953 20 O -0.473950 21 C 0.199142 22 H 0.140551 23 H 0.150538 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007397 2 C -0.026669 3 C -0.026663 4 C 0.007385 9 C 0.242937 11 C 0.242937 15 C 0.005173 17 C 0.005174 19 O -0.473953 20 O -0.473950 21 C 0.490231 Electronic spatial extent (au): = 1462.8658 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2910 Y= -0.0001 Z= -0.2503 Tot= 0.3838 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0621 YY= -66.2573 ZZ= -61.0980 XY= 0.0001 XZ= -2.5925 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5897 YY= -1.7849 ZZ= 3.3745 XY= 0.0001 XZ= -2.5925 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3306 YYY= -0.0014 ZZZ= -4.5903 XYY= 4.5858 XXY= 0.0013 XXZ= 2.3238 XZZ= -4.2927 YZZ= 0.0003 YYZ= -4.6298 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3308 YYYY= -454.0201 ZZZZ= -400.8120 XXXY= -0.0009 XXXZ= -25.2474 YYYX= 0.0023 YYYZ= 0.0012 ZZZX= 1.4231 ZZZY= -0.0020 XXYY= -270.3032 XXZZ= -230.4581 YYZZ= -137.0172 XXYZ= 0.0020 YYXZ= -2.4754 ZZXY= 0.0009 N-N= 6.505348025734D+02 E-N=-2.466038107643D+03 KE= 4.958567421817D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176836 29.026219 2 O -19.176831 29.026284 3 O -10.292296 15.888379 4 O -10.238598 15.880970 5 O -10.238017 15.892084 6 O -10.186436 15.890007 7 O -10.186414 15.884507 8 O -10.180370 15.882765 9 O -10.180194 15.889177 10 O -10.169364 15.876087 11 O -10.168862 15.885789 12 O -1.107171 2.296507 13 O -1.013195 2.785728 14 O -0.829085 1.400528 15 O -0.765909 1.721683 16 O -0.733696 1.473755 17 O -0.728678 1.513930 18 O -0.643757 1.895237 19 O -0.614530 1.756534 20 O -0.603989 1.457206 21 O -0.584677 1.408521 22 O -0.532375 1.336076 23 O -0.511542 1.178825 24 O -0.494177 0.996032 25 O -0.470196 1.352491 26 O -0.446711 1.573918 27 O -0.443553 1.143040 28 O -0.441043 1.573749 29 O -0.405580 1.357447 30 O -0.397903 1.212973 31 O -0.389635 1.719108 32 O -0.384147 1.292315 33 O -0.373292 1.575202 34 O -0.355257 2.366480 35 O -0.348820 1.413678 36 O -0.328580 1.796961 37 O -0.319425 1.470150 38 O -0.317080 1.391307 39 O -0.286259 1.368459 40 O -0.198006 1.279521 41 O -0.185597 1.798741 42 V -0.006986 1.479528 43 V 0.010188 1.673713 44 V 0.083786 0.940083 45 V 0.112325 0.984515 46 V 0.119134 1.770357 47 V 0.122466 1.842667 48 V 0.123157 0.999987 49 V 0.135170 1.073434 50 V 0.144243 1.535421 51 V 0.145258 1.041200 52 V 0.163943 1.653374 53 V 0.171442 1.388377 54 V 0.177647 1.367808 55 V 0.192701 1.270980 56 V 0.197772 2.353389 57 V 0.203001 1.219662 58 V 0.228888 1.314351 59 V 0.236117 1.143584 60 V 0.242722 1.412685 61 V 0.249114 1.439826 62 V 0.304389 1.683473 63 V 0.313625 1.479592 64 V 0.326617 1.752310 65 V 0.370134 2.525633 66 V 0.432158 1.929583 67 V 0.473980 1.814295 68 V 0.477971 1.842659 69 V 0.491401 1.616044 70 V 0.508307 2.036387 71 V 0.523167 2.095520 72 V 0.546532 2.522550 73 V 0.547871 1.755756 74 V 0.548668 2.108101 75 V 0.568907 2.371583 76 V 0.579344 2.171921 77 V 0.607434 2.323821 78 V 0.613354 1.950982 79 V 0.618226 1.942445 80 V 0.636305 2.358906 81 V 0.663089 2.521669 82 V 0.678634 2.532043 83 V 0.712831 2.399499 84 V 0.722927 2.418487 85 V 0.740942 2.512550 86 V 0.751900 2.579568 87 V 0.775363 2.174653 88 V 0.795746 2.393704 89 V 0.798773 2.614823 90 V 0.810710 2.532986 91 V 0.828473 2.500810 92 V 0.842111 2.285814 93 V 0.854432 2.766061 94 V 0.864505 2.706408 95 V 0.880606 2.597067 96 V 0.884448 2.489277 97 V 0.885197 2.710953 98 V 0.887089 2.868305 99 V 0.898056 2.577239 100 V 0.913856 2.700554 101 V 0.937165 2.656041 102 V 0.940304 2.589414 103 V 0.951236 2.714935 104 V 1.007936 2.256277 105 V 1.014390 2.336379 106 V 1.022948 2.836204 107 V 1.027251 2.464856 108 V 1.092088 3.076119 109 V 1.099205 2.654195 110 V 1.114140 2.823577 111 V 1.149206 2.616013 112 V 1.151875 2.999891 113 V 1.189465 2.470872 114 V 1.204054 2.548158 115 V 1.251268 2.394757 116 V 1.264387 2.522642 117 V 1.367263 2.620159 118 V 1.370460 2.851769 119 V 1.398333 2.557558 120 V 1.427037 2.655111 121 V 1.432163 2.569740 122 V 1.438600 2.643863 123 V 1.475739 2.604535 124 V 1.492041 2.727373 125 V 1.526426 2.731802 126 V 1.585296 2.729112 127 V 1.639989 2.848131 128 V 1.661094 2.867851 129 V 1.720443 2.847293 130 V 1.723417 2.956499 131 V 1.758449 2.890034 132 V 1.770891 3.084049 133 V 1.794190 3.089684 134 V 1.860007 3.080341 135 V 1.877783 3.223053 136 V 1.885342 3.369064 137 V 1.908422 3.243955 138 V 1.935620 3.247706 139 V 1.958247 3.419421 140 V 1.976522 3.549611 141 V 1.978381 3.699202 142 V 1.981014 3.551875 143 V 2.000535 3.502409 144 V 2.019366 3.666496 145 V 2.041609 3.521291 146 V 2.088900 3.490912 147 V 2.120237 3.689762 148 V 2.140827 3.517959 149 V 2.160188 3.640534 150 V 2.230130 3.506002 151 V 2.254877 3.549653 152 V 2.262026 3.557635 153 V 2.279915 3.600191 154 V 2.291931 3.680240 155 V 2.309614 3.817476 156 V 2.318551 3.601922 157 V 2.371169 3.779160 158 V 2.401508 3.844965 159 V 2.434357 3.875077 160 V 2.448088 3.771404 161 V 2.451442 3.854185 162 V 2.484078 3.927508 163 V 2.522245 3.909227 164 V 2.545379 4.007368 165 V 2.598900 4.362536 166 V 2.627405 4.427867 167 V 2.645181 4.262202 168 V 2.675686 4.223224 169 V 2.692959 4.304453 170 V 2.694419 4.369060 171 V 2.736159 4.291616 172 V 2.765917 4.303027 173 V 2.803899 4.577678 174 V 2.866864 4.485887 175 V 2.879953 4.651925 176 V 2.944564 4.768118 177 V 3.105760 4.916553 178 V 3.131189 4.838727 179 V 4.006222 10.862464 180 V 4.105777 10.794559 181 V 4.127667 10.147716 182 V 4.252022 10.394600 183 V 4.268090 10.250247 184 V 4.362069 10.479363 185 V 4.370178 10.258845 186 V 4.448584 10.340602 187 V 4.489349 10.367748 188 V 4.649655 10.705344 189 V 4.874520 11.552619 Total kinetic energy from orbitals= 4.958567421817D+02 1|1| IMPERIAL COLLEGE-CHWS-294|FTS|RB3LYP|6-31G(d)|C9H12O2|APS315|28-F eb-2018|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity gfp rint integral=grid=ultrafine pop=full||Title Card Required||0,1|C,0.72 94372225,-0.7794564611,1.4402688404|C,1.1761204857,-1.3644459898,0.115 9357842|C,1.1760466523,1.3646100188,0.116860285|C,0.7291824024,0.77872 12432,1.4407312166|H,-0.2533930359,-1.1841391114,1.7057936401|H,1.4190 302754,-1.1423888248,2.2150562613|H,-0.253870695,1.1829433142,1.706121 1638|H,1.418361873,1.1414307181,2.2159887023|C,-0.7397730291,-0.694378 5453,-0.9984872826|H,-0.4598082779,-1.344083002,-1.8108997411|C,-0.739 9261773,0.6948424173,-0.9980572396|H,-0.4600697909,1.3451442803,-1.810 0305499|H,1.0737562318,2.4448088292,0.0231472637|H,1.0738770978,-2.444 5884789,0.0215344304|C,2.1183758071,0.704238186,-0.65683322|H,2.683960 556,1.245026359,-1.4131771508|C,2.1184084688,-0.7035163458,-0.65732120 55|H,2.683991768,-1.243752651,-1.4140613379|O,-1.8230465353,-1.1480514 336,-0.2495767795|O,-1.8233113518,1.1477872028,-0.2488707054|C,-2.4314 478098,-0.000388199,0.3349810658|H,-2.2637926457,-0.0007062295,1.42078 27134|H,-3.5082234922,-0.0004452965,0.1201548452||Version=EM64W-G09Rev D.01|State=1-A|HF=-500.488669|RMSD=4.535e-009|RMSF=2.235e-006|Dipole=- 0.1110831,0.000006,-0.1022992|Quadrupole=-1.0473466,-1.3270038,2.37435 04,0.0009273,-2.0478178,-0.0013293|PG=C01 [X(C9H12O2)]||@ "WHERE SHALL I START, PLEASE YOUR MAJESTY?" HE ASKED. "BEGIN AT THE BEGINNING," THE KING SAID GRAVELY, "AND GO ON TILL YOU COME TO THE END: THEN STOP." -- LEWIS CARROLL Job cpu time: 0 days 0 hours 19 minutes 50.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 28 17:05:42 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 2.1\Exo_Product(3).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7294372225,-0.7794564611,1.4402688404 C,0,1.1761204857,-1.3644459898,0.1159357842 C,0,1.1760466523,1.3646100188,0.116860285 C,0,0.7291824024,0.7787212432,1.4407312166 H,0,-0.2533930359,-1.1841391114,1.7057936401 H,0,1.4190302754,-1.1423888248,2.2150562613 H,0,-0.253870695,1.1829433142,1.7061211638 H,0,1.418361873,1.1414307181,2.2159887023 C,0,-0.7397730291,-0.6943785453,-0.9984872826 H,0,-0.4598082779,-1.344083002,-1.8108997411 C,0,-0.7399261773,0.6948424173,-0.9980572396 H,0,-0.4600697909,1.3451442803,-1.8100305499 H,0,1.0737562318,2.4448088292,0.0231472637 H,0,1.0738770978,-2.4445884789,0.0215344304 C,0,2.1183758071,0.704238186,-0.65683322 H,0,2.683960556,1.245026359,-1.4131771508 C,0,2.1184084688,-0.7035163458,-0.6573212055 H,0,2.683991768,-1.243752651,-1.4140613379 O,0,-1.8230465353,-1.1480514336,-0.2495767795 O,0,-1.8233113518,1.1477872028,-0.2488707054 C,0,-2.4314478098,-0.000388199,0.3349810658 H,0,-2.2637926457,-0.0007062295,1.4207827134 H,0,-3.5082234922,-0.0004452965,0.1201548452 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5582 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0955 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.0989 calculate D2E/DX2 analytically ! ! R5 R(2,9) 2.3155 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0891 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.3866 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5151 calculate D2E/DX2 analytically ! ! R9 R(3,11) 2.3157 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0891 calculate D2E/DX2 analytically ! ! R11 R(3,15) 1.3866 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0955 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.0989 calculate D2E/DX2 analytically ! ! R14 R(5,22) 2.3502 calculate D2E/DX2 analytically ! ! R15 R(7,22) 2.3499 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0773 calculate D2E/DX2 analytically ! ! R17 R(9,11) 1.3892 calculate D2E/DX2 analytically ! ! R18 R(9,19) 1.3929 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.0773 calculate D2E/DX2 analytically ! ! R20 R(11,20) 1.3929 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.0883 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.4078 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.0883 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4244 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4244 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0987 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.098 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 112.7312 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 109.4941 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 107.6832 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 111.6644 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 109.2788 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 105.6695 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 93.7277 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 115.5325 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 120.2485 calculate D2E/DX2 analytically ! ! A10 A(9,2,14) 99.6491 calculate D2E/DX2 analytically ! ! A11 A(9,2,17) 98.9722 calculate D2E/DX2 analytically ! ! A12 A(14,2,17) 119.2228 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 93.7164 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 115.5329 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 120.2529 calculate D2E/DX2 analytically ! ! A16 A(11,3,13) 99.6559 calculate D2E/DX2 analytically ! ! A17 A(11,3,15) 98.9687 calculate D2E/DX2 analytically ! ! A18 A(13,3,15) 119.2216 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 112.7299 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 111.6655 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 109.2795 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 109.4899 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 107.6879 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 105.6688 calculate D2E/DX2 analytically ! ! A25 A(1,5,22) 123.5049 calculate D2E/DX2 analytically ! ! A26 A(4,7,22) 123.5195 calculate D2E/DX2 analytically ! ! A27 A(2,9,10) 88.4756 calculate D2E/DX2 analytically ! ! A28 A(2,9,11) 106.8175 calculate D2E/DX2 analytically ! ! A29 A(2,9,19) 106.8861 calculate D2E/DX2 analytically ! ! A30 A(10,9,11) 127.1113 calculate D2E/DX2 analytically ! ! A31 A(10,9,19) 114.2774 calculate D2E/DX2 analytically ! ! A32 A(11,9,19) 108.993 calculate D2E/DX2 analytically ! ! A33 A(3,11,9) 106.8151 calculate D2E/DX2 analytically ! ! A34 A(3,11,12) 88.4733 calculate D2E/DX2 analytically ! ! A35 A(3,11,20) 106.889 calculate D2E/DX2 analytically ! ! A36 A(9,11,12) 127.1134 calculate D2E/DX2 analytically ! ! A37 A(9,11,20) 108.9919 calculate D2E/DX2 analytically ! ! A38 A(12,11,20) 114.2779 calculate D2E/DX2 analytically ! ! A39 A(3,15,16) 120.2855 calculate D2E/DX2 analytically ! ! A40 A(3,15,17) 118.4544 calculate D2E/DX2 analytically ! ! A41 A(16,15,17) 119.7792 calculate D2E/DX2 analytically ! ! A42 A(2,17,15) 118.4535 calculate D2E/DX2 analytically ! ! A43 A(2,17,18) 120.2863 calculate D2E/DX2 analytically ! ! A44 A(15,17,18) 119.7791 calculate D2E/DX2 analytically ! ! A45 A(9,19,21) 106.8821 calculate D2E/DX2 analytically ! ! A46 A(11,20,21) 106.8825 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 107.3904 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 109.8869 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 109.7874 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 109.887 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 109.7872 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 110.0604 calculate D2E/DX2 analytically ! ! A53 A(5,22,7) 60.4794 calculate D2E/DX2 analytically ! ! A54 A(5,22,21) 104.509 calculate D2E/DX2 analytically ! ! A55 A(7,22,21) 104.4997 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -70.0192 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -172.5679 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 32.6258 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 54.934 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -47.6147 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) 157.579 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) 169.3641 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 66.8155 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,17) -87.9908 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -0.016 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 123.7394 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -119.7203 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -123.7771 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) -0.0217 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 116.5186 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 119.6828 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -116.5619 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) -0.0215 calculate D2E/DX2 analytically ! ! D19 D(2,1,5,22) -101.4768 calculate D2E/DX2 analytically ! ! D20 D(4,1,5,22) 24.0921 calculate D2E/DX2 analytically ! ! D21 D(6,1,5,22) 142.8037 calculate D2E/DX2 analytically ! ! D22 D(1,2,9,10) -166.6019 calculate D2E/DX2 analytically ! ! D23 D(1,2,9,11) 64.8989 calculate D2E/DX2 analytically ! ! D24 D(1,2,9,19) -51.6565 calculate D2E/DX2 analytically ! ! D25 D(14,2,9,10) -49.9087 calculate D2E/DX2 analytically ! ! D26 D(14,2,9,11) -178.4079 calculate D2E/DX2 analytically ! ! D27 D(14,2,9,19) 65.0367 calculate D2E/DX2 analytically ! ! D28 D(17,2,9,10) 71.9746 calculate D2E/DX2 analytically ! ! D29 D(17,2,9,11) -56.5246 calculate D2E/DX2 analytically ! ! D30 D(17,2,9,19) -173.08 calculate D2E/DX2 analytically ! ! D31 D(1,2,17,15) -34.4337 calculate D2E/DX2 analytically ! ! D32 D(1,2,17,18) 159.4776 calculate D2E/DX2 analytically ! ! D33 D(9,2,17,15) 65.2533 calculate D2E/DX2 analytically ! ! D34 D(9,2,17,18) -100.8355 calculate D2E/DX2 analytically ! ! D35 D(14,2,17,15) 171.6781 calculate D2E/DX2 analytically ! ! D36 D(14,2,17,18) 5.5894 calculate D2E/DX2 analytically ! ! D37 D(11,3,4,1) 70.0342 calculate D2E/DX2 analytically ! ! D38 D(11,3,4,7) -54.9163 calculate D2E/DX2 analytically ! ! D39 D(11,3,4,8) -169.346 calculate D2E/DX2 analytically ! ! D40 D(13,3,4,1) 172.5849 calculate D2E/DX2 analytically ! ! D41 D(13,3,4,7) 47.6344 calculate D2E/DX2 analytically ! ! D42 D(13,3,4,8) -66.7953 calculate D2E/DX2 analytically ! ! D43 D(15,3,4,1) -32.6007 calculate D2E/DX2 analytically ! ! D44 D(15,3,4,7) -157.5512 calculate D2E/DX2 analytically ! ! D45 D(15,3,4,8) 88.0191 calculate D2E/DX2 analytically ! ! D46 D(4,3,11,9) -64.9044 calculate D2E/DX2 analytically ! ! D47 D(4,3,11,12) 166.5956 calculate D2E/DX2 analytically ! ! D48 D(4,3,11,20) 51.6501 calculate D2E/DX2 analytically ! ! D49 D(13,3,11,9) 178.4035 calculate D2E/DX2 analytically ! ! D50 D(13,3,11,12) 49.9034 calculate D2E/DX2 analytically ! ! D51 D(13,3,11,20) -65.0421 calculate D2E/DX2 analytically ! ! D52 D(15,3,11,9) 56.5205 calculate D2E/DX2 analytically ! ! D53 D(15,3,11,12) -71.9795 calculate D2E/DX2 analytically ! ! D54 D(15,3,11,20) 173.075 calculate D2E/DX2 analytically ! ! D55 D(4,3,15,16) -159.4828 calculate D2E/DX2 analytically ! ! D56 D(4,3,15,17) 34.4274 calculate D2E/DX2 analytically ! ! D57 D(11,3,15,16) 100.8447 calculate D2E/DX2 analytically ! ! D58 D(11,3,15,17) -65.2451 calculate D2E/DX2 analytically ! ! D59 D(13,3,15,16) -5.5857 calculate D2E/DX2 analytically ! ! D60 D(13,3,15,17) -171.6755 calculate D2E/DX2 analytically ! ! D61 D(1,4,7,22) -24.0643 calculate D2E/DX2 analytically ! ! D62 D(3,4,7,22) 101.5006 calculate D2E/DX2 analytically ! ! D63 D(8,4,7,22) -142.7769 calculate D2E/DX2 analytically ! ! D64 D(1,5,22,7) -26.0385 calculate D2E/DX2 analytically ! ! D65 D(1,5,22,21) 72.6273 calculate D2E/DX2 analytically ! ! D66 D(4,7,22,5) 26.0268 calculate D2E/DX2 analytically ! ! D67 D(4,7,22,21) -72.6547 calculate D2E/DX2 analytically ! ! D68 D(2,9,11,3) 0.0012 calculate D2E/DX2 analytically ! ! D69 D(2,9,11,12) 101.1737 calculate D2E/DX2 analytically ! ! D70 D(2,9,11,20) -115.148 calculate D2E/DX2 analytically ! ! D71 D(10,9,11,3) -101.1755 calculate D2E/DX2 analytically ! ! D72 D(10,9,11,12) -0.003 calculate D2E/DX2 analytically ! ! D73 D(10,9,11,20) 143.6753 calculate D2E/DX2 analytically ! ! D74 D(19,9,11,3) 115.1487 calculate D2E/DX2 analytically ! ! D75 D(19,9,11,12) -143.6787 calculate D2E/DX2 analytically ! ! D76 D(19,9,11,20) -0.0005 calculate D2E/DX2 analytically ! ! D77 D(2,9,19,21) 109.4369 calculate D2E/DX2 analytically ! ! D78 D(10,9,19,21) -154.4541 calculate D2E/DX2 analytically ! ! D79 D(11,9,19,21) -5.6664 calculate D2E/DX2 analytically ! ! D80 D(3,11,20,21) -109.4344 calculate D2E/DX2 analytically ! ! D81 D(9,11,20,21) 5.6671 calculate D2E/DX2 analytically ! ! D82 D(12,11,20,21) 154.4578 calculate D2E/DX2 analytically ! ! D83 D(3,15,17,2) -0.0011 calculate D2E/DX2 analytically ! ! D84 D(3,15,17,18) 166.1601 calculate D2E/DX2 analytically ! ! D85 D(16,15,17,2) -166.1632 calculate D2E/DX2 analytically ! ! D86 D(16,15,17,18) -0.0021 calculate D2E/DX2 analytically ! ! D87 D(9,19,21,20) 9.0728 calculate D2E/DX2 analytically ! ! D88 D(9,19,21,22) -110.423 calculate D2E/DX2 analytically ! ! D89 D(9,19,21,23) 128.3925 calculate D2E/DX2 analytically ! ! D90 D(11,20,21,19) -9.0731 calculate D2E/DX2 analytically ! ! D91 D(11,20,21,22) 110.4226 calculate D2E/DX2 analytically ! ! D92 D(11,20,21,23) -128.393 calculate D2E/DX2 analytically ! ! D93 D(19,21,22,5) 27.6342 calculate D2E/DX2 analytically ! ! D94 D(19,21,22,7) 90.3253 calculate D2E/DX2 analytically ! ! D95 D(20,21,22,5) -90.3251 calculate D2E/DX2 analytically ! ! D96 D(20,21,22,7) -27.634 calculate D2E/DX2 analytically ! ! D97 D(23,21,22,5) 148.6546 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,7) -148.6543 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 0.729437 -0.779456 1.440269 2 6 0 1.176120 -1.364446 0.115936 3 6 0 1.176047 1.364610 0.116860 4 6 0 0.729182 0.778721 1.440731 5 1 0 -0.253393 -1.184139 1.705794 6 1 0 1.419030 -1.142389 2.215056 7 1 0 -0.253871 1.182943 1.706121 8 1 0 1.418362 1.141431 2.215989 9 6 0 -0.739773 -0.694379 -0.998487 10 1 0 -0.459808 -1.344083 -1.810900 11 6 0 -0.739926 0.694842 -0.998057 12 1 0 -0.460070 1.345144 -1.810031 13 1 0 1.073756 2.444809 0.023147 14 1 0 1.073877 -2.444588 0.021534 15 6 0 2.118376 0.704238 -0.656833 16 1 0 2.683961 1.245026 -1.413177 17 6 0 2.118408 -0.703516 -0.657321 18 1 0 2.683992 -1.243753 -1.414061 19 8 0 -1.823047 -1.148051 -0.249577 20 8 0 -1.823311 1.147787 -0.248871 21 6 0 -2.431448 -0.000388 0.334981 22 1 0 -2.263793 -0.000706 1.420783 23 1 0 -3.508223 -0.000445 0.120155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515123 0.000000 3 C 2.558885 2.729056 0.000000 4 C 1.558178 2.558906 1.515120 0.000000 5 H 1.095549 2.145616 3.326279 2.211003 0.000000 6 H 1.098888 2.124764 3.278187 2.183148 1.748740 7 H 2.211014 3.326072 2.145557 1.095546 2.367082 8 H 2.183155 3.278463 2.124821 1.098886 2.909182 9 C 2.848394 2.315508 3.025525 3.205876 2.790979 10 H 3.507592 2.527721 3.705307 4.061170 3.526375 11 C 3.205935 3.025373 2.315725 2.848334 3.328377 12 H 4.061195 3.705178 2.527877 3.507507 4.336013 13 H 3.538739 3.811759 1.089071 2.214526 4.214485 14 H 2.214523 1.089070 3.811761 3.538737 2.487390 15 C 2.920332 2.400931 1.386606 2.516979 3.843600 16 H 4.007599 3.379514 2.151539 3.490471 4.925126 17 C 2.516921 1.386601 2.400948 2.920411 3.382418 18 H 3.490423 2.151542 3.379523 4.007683 4.285473 19 O 3.083280 3.029097 3.929670 3.617107 2.507706 20 O 3.617179 3.929503 3.029343 3.083211 3.423921 21 C 3.437994 3.863054 3.863265 3.437918 2.832722 22 H 3.092937 3.923699 3.923875 3.092864 2.350202 23 H 4.506365 4.878893 4.879116 4.506288 3.809108 6 7 8 9 10 6 H 0.000000 7 H 2.909430 0.000000 8 H 2.283820 1.748728 0.000000 9 C 3.897179 3.327964 4.284927 0.000000 10 H 4.447363 4.335632 5.091280 1.077270 0.000000 11 C 4.284928 2.790533 3.897145 1.389221 2.212780 12 H 5.091185 3.525925 4.447340 2.212801 2.689227 13 H 4.218017 2.487428 2.574121 3.766580 4.480095 14 H 2.574178 4.214230 4.218274 2.719008 2.630802 15 C 3.485235 3.382346 2.989024 3.200292 3.489201 16 H 4.523702 4.285409 3.844908 3.956667 4.092060 17 C 2.988694 3.843475 3.485657 2.878486 2.896251 18 H 3.844593 4.924980 4.524177 3.492374 3.170335 19 O 4.072531 3.423537 4.671988 1.392899 2.081965 20 O 4.672111 2.507264 4.072348 2.264852 3.241680 21 C 4.434527 2.832338 4.434295 2.263078 3.209000 22 H 3.936686 2.349943 3.936380 2.942224 3.937359 23 H 5.474530 3.808741 5.474271 3.065489 3.850606 11 12 13 14 15 11 C 0.000000 12 H 1.077271 0.000000 13 H 2.719317 2.631050 0.000000 14 H 3.766361 4.479922 4.889398 0.000000 15 C 2.878613 2.896378 2.140839 3.386188 0.000000 16 H 3.492567 3.170559 2.468859 4.273643 1.088299 17 C 3.200248 3.489169 3.386191 2.140846 1.407755 18 H 3.956567 4.091980 4.273630 2.468889 2.165175 19 O 2.264869 3.241720 4.623255 3.185385 4.373974 20 O 1.392897 2.081970 3.185790 4.622984 3.987489 21 C 2.263091 3.209028 4.285170 4.284818 4.709680 22 H 2.942234 3.937370 4.367283 4.366978 4.900697 23 H 3.065500 3.850645 5.194537 5.194151 5.723540 16 17 18 19 20 16 H 0.000000 17 C 2.165176 0.000000 18 H 2.488779 1.088299 0.000000 19 O 5.233918 3.987347 4.656026 0.000000 20 O 4.656239 4.373936 5.233824 2.295839 0.000000 21 C 5.547478 4.709591 5.547326 1.424427 1.424437 22 H 5.836389 4.900627 5.836272 2.073827 2.073838 23 H 6.499650 5.723440 6.499474 2.072082 2.072088 21 22 23 21 C 0.000000 22 H 1.098669 0.000000 23 H 1.097996 1.800067 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 0.792329 -0.778915 1.416792 2 6 0 1.193907 -1.364519 0.078361 3 6 0 1.194150 1.364537 0.078120 4 6 0 0.792253 0.779263 1.416597 5 1 0 -0.181001 -1.183368 1.715577 6 1 0 1.507693 -1.141601 2.167970 7 1 0 -0.181220 1.183714 1.714909 8 1 0 1.507295 1.142218 2.167948 9 6 0 -0.758510 -0.694696 -0.970916 10 1 0 -0.506249 -1.344778 -1.792055 11 6 0 -0.758503 0.694525 -0.971076 12 1 0 -0.506199 1.344449 -1.792327 13 1 0 1.088862 2.444708 -0.012542 14 1 0 1.088416 -2.444689 -0.012067 15 6 0 2.109705 0.703725 -0.726718 16 1 0 2.649443 1.244125 -1.501988 17 6 0 2.109574 -0.704030 -0.726605 18 1 0 2.649184 -1.244654 -1.501809 19 8 0 -1.815883 -1.147922 -0.185604 20 8 0 -1.815884 1.147916 -0.185872 21 6 0 -2.404047 0.000061 0.418704 22 1 0 -2.199766 0.000183 1.498215 23 1 0 -3.487472 0.000041 0.240417 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100582 1.0127517 0.9486927 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.497284965808 -1.471936540556 2.677349749570 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.497284965808 -1.471936540556 2.677349749570 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.497284965808 -1.471936540556 2.677349749570 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.497284965808 -1.471936540556 2.677349749570 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.256157145241 -2.578567662318 0.148080016045 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 2.256157145241 -2.578567662318 0.148080016045 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 2.256157145241 -2.578567662318 0.148080016045 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.256157145241 -2.578567662318 0.148080016045 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.256616688812 2.578601052629 0.147625475780 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.256616688812 2.578601052629 0.147625475780 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.256616688812 2.578601052629 0.147625475780 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.256616688812 2.578601052629 0.147625475780 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.497141514241 1.472592729310 2.676980157633 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.497141514241 1.472592729310 2.676980157633 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.497141514241 1.472592729310 2.676980157633 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.497141514241 1.472592729310 2.676980157633 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.342042933590 -2.236241991149 3.241971520429 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -0.342042933590 -2.236241991149 3.241971520429 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 2.849126440683 -2.157313887022 4.096869481242 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 2.849126440683 -2.157313887022 4.096869481242 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -0.342455837460 2.236895463492 3.240707816842 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -0.342455837460 2.236895463492 3.240707816842 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 2.848375478313 2.158480064898 4.096827725486 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 2.848375478313 2.158480064898 4.096827725486 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -1.433376072238 -1.312785228322 -1.834766188497 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 -1.433376072238 -1.312785228322 -1.834766188497 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 -1.433376072238 -1.312785228322 -1.834766188497 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -1.433376072238 -1.312785228322 -1.834766188497 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -0.956671904865 -2.541262294381 -3.386492399006 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -0.956671904865 -2.541262294381 -3.386492399006 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 31 S 6 bf 86 - 86 -1.433362993789 1.312462053511 -1.835066812630 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 32 SP 3 bf 87 - 90 -1.433362993789 1.312462053511 -1.835066812630 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 33 SP 1 bf 91 - 94 -1.433362993789 1.312462053511 -1.835066812630 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 34 D 1 bf 95 - 100 -1.433362993789 1.312462053511 -1.835066812630 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -0.956578235948 2.540641040753 -3.387007219871 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -0.956578235948 2.540641040753 -3.387007219871 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.057650881083 4.619828738181 -0.023700660778 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 2.057650881083 4.619828738181 -0.023700660778 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 2.056808782190 -4.619793552590 -0.022803399877 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 2.056808782190 -4.619793552590 -0.022803399877 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 3.986764563742 1.329847514172 -1.373297468463 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 3.986764563742 1.329847514172 -1.373297468463 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 3.986764563742 1.329847514172 -1.373297468463 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 3.986764563742 1.329847514172 -1.373297468463 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 5.006722406873 2.351055891272 -2.838346132767 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 5.006722406873 2.351055891272 -2.838346132767 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 3.986516559351 -1.330423153541 -1.373083600117 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 48 SP 3 bf 125 - 128 3.986516559351 -1.330423153541 -1.373083600117 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 49 SP 1 bf 129 - 132 3.986516559351 -1.330423153541 -1.373083600117 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 3.986516559351 -1.330423153541 -1.373083600117 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 5.006232478311 -2.352055102308 -2.838006894872 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 5.006232478311 -2.352055102308 -2.838006894872 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.431522087483 -2.169259038345 -0.350741537568 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 -3.431522087483 -2.169259038345 -0.350741537568 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 -3.431522087483 -2.169259038345 -0.350741537568 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.431522087483 -2.169259038345 -0.350741537568 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.431522908472 2.169247434332 -0.351246325506 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 -3.431522908472 2.169247434332 -0.351246325506 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 -3.431522908472 2.169247434332 -0.351246325506 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.431522908472 2.169247434332 -0.351246325506 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.542989980754 0.000115071111 0.791236195100 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -4.542989980754 0.000115071111 0.791236195100 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -4.542989980754 0.000115071111 0.791236195100 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.542989980754 0.000115071111 0.791236195100 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -4.156955257421 0.000346004146 2.831215400121 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -4.156955257421 0.000346004146 2.831215400121 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -6.590366673015 0.000077440839 0.454322521121 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -6.590366673015 0.000077440839 0.454322521121 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5348025734 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\111111 Year 3 Labs TRANSITION STATES\Exercise 2.1\Exo_Product(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668994 A.U. after 1 cycles NFock= 1 Conv=0.28D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D+02 8.74D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.83D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-06 1.29D-04. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.85D-13 9.99D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.41D-16 3.21D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 406 with 72 vectors. Isotropic polarizability for W= 0.000000 101.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01320 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44104 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38964 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31943 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11233 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22889 0.23612 0.24272 0.24911 Alpha virt. eigenvalues -- 0.30439 0.31362 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50831 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60743 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81071 0.82847 Alpha virt. eigenvalues -- 0.84211 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91386 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95124 1.00794 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02725 1.09209 1.09921 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15187 1.18946 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36726 1.37046 1.39833 1.42704 1.43216 Alpha virt. eigenvalues -- 1.43860 1.47574 1.49204 1.52643 1.58530 Alpha virt. eigenvalues -- 1.63999 1.66109 1.72044 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93562 1.95825 1.97652 1.97838 Alpha virt. eigenvalues -- 1.98101 2.00053 2.01937 2.04161 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14083 2.16019 2.23013 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27992 2.29193 2.30961 2.31855 Alpha virt. eigenvalues -- 2.37117 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52225 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76592 2.80390 2.86686 2.87995 2.94456 Alpha virt. eigenvalues -- 3.10576 3.13119 4.00622 4.10578 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36207 4.37018 4.44858 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S -0.00001 -0.00001 -0.00002 -0.00010 0.00014 2 2S -0.00004 -0.00004 -0.00005 -0.00012 0.00029 3 2PX 0.00003 -0.00001 0.00006 0.00013 -0.00015 4 2PY -0.00001 0.00000 -0.00004 -0.00004 -0.00001 5 2PZ 0.00002 -0.00003 0.00000 0.00020 -0.00027 6 3S 0.00046 0.00018 0.00051 -0.00023 -0.00029 7 3PX 0.00000 -0.00012 -0.00002 -0.00054 0.00141 8 3PY 0.00014 -0.00014 -0.00001 0.00019 -0.00084 9 3PZ -0.00039 0.00024 -0.00041 -0.00027 0.00056 10 4XX -0.00003 0.00001 -0.00003 -0.00006 0.00011 11 4YY -0.00001 -0.00001 -0.00002 -0.00010 0.00010 12 4ZZ 0.00000 -0.00003 0.00002 -0.00011 0.00016 13 4XY 0.00000 0.00000 0.00002 0.00001 0.00005 14 4XZ -0.00002 0.00002 -0.00003 -0.00001 0.00003 15 4YZ -0.00001 0.00000 0.00001 0.00004 0.00003 16 2 C 1S 0.00001 -0.00002 0.00004 -0.00011 0.00022 17 2S 0.00009 -0.00012 0.00012 -0.00041 0.00085 18 2PX -0.00001 -0.00002 -0.00003 0.00010 -0.00008 19 2PY 0.00000 0.00000 0.00006 -0.00008 0.00015 20 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 21 3S -0.00081 0.00081 -0.00079 0.00149 -0.00368 22 3PX 0.00006 0.00012 0.00019 -0.00090 0.00075 23 3PY -0.00039 0.00030 -0.00067 0.00037 -0.00137 24 3PZ -0.00010 -0.00022 -0.00037 0.00000 0.00002 25 4XX -0.00001 0.00003 0.00004 -0.00005 0.00013 26 4YY 0.00001 -0.00001 0.00004 -0.00020 0.00028 27 4ZZ 0.00001 -0.00001 0.00003 -0.00013 0.00020 28 4XY 0.00000 0.00002 0.00002 -0.00007 0.00010 29 4XZ 0.00001 -0.00001 0.00003 0.00009 -0.00012 30 4YZ -0.00001 -0.00001 -0.00002 -0.00003 0.00005 31 3 C 1S -0.00002 0.00000 0.00004 -0.00011 -0.00023 32 2S -0.00015 -0.00003 0.00012 -0.00041 -0.00085 33 2PX -0.00001 -0.00002 -0.00003 0.00010 0.00008 34 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 35 2PZ 0.00000 0.00001 0.00003 -0.00003 -0.00010 36 3S 0.00115 0.00007 -0.00079 0.00147 0.00369 37 3PX 0.00003 0.00012 0.00019 -0.00090 -0.00076 38 3PY -0.00049 0.00003 0.00067 -0.00036 -0.00137 39 3PZ -0.00007 -0.00023 -0.00037 0.00000 -0.00002 40 4XX 0.00002 0.00001 0.00004 -0.00005 -0.00013 41 4YY -0.00002 0.00000 0.00004 -0.00020 -0.00028 42 4ZZ -0.00002 0.00000 0.00003 -0.00012 -0.00020 43 4XY -0.00001 -0.00001 -0.00002 0.00007 0.00010 44 4XZ -0.00002 0.00000 0.00003 0.00009 0.00012 45 4YZ 0.00000 0.00001 0.00002 0.00003 0.00005 46 4 C 1S 0.00000 -0.00001 -0.00002 -0.00010 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-0.00142 187 2S 0.03018 0.00184 0.00000 0.02575 -0.00569 188 23 H 1S 0.03985 0.04873 0.00000 0.00026 0.00897 189 2S 0.02109 0.04010 0.00000 -0.00020 0.00902 181 182 183 184 185 181 4YY 0.00343 182 4ZZ -0.00046 0.00350 183 4XY 0.00000 0.00000 0.00248 184 4XZ 0.00000 0.00000 0.00000 0.00106 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00274 186 22 H 1S -0.00145 0.00894 0.00000 0.00061 0.00000 187 2S -0.00314 0.01031 0.00000 0.00010 0.00000 188 23 H 1S -0.00137 -0.00146 0.00000 0.00049 0.00000 189 2S -0.00240 -0.00536 0.00000 0.00008 0.00000 186 187 188 189 186 22 H 1S 0.22401 187 2S 0.12138 0.19879 188 23 H 1S -0.00073 -0.01284 0.22350 189 2S -0.01185 -0.04733 0.11454 0.16572 Gross orbital populations: 1 1 1 C 1S 1.99220 2 2S 0.68132 3 2PX 0.72499 4 2PY 0.68460 5 2PZ 0.69614 6 3S 0.58935 7 3PX 0.33283 8 3PY 0.27009 9 3PZ 0.28728 10 4XX 0.00505 11 4YY -0.00217 12 4ZZ -0.00062 13 4XY 0.00716 14 4XZ 0.00969 15 4YZ 0.00762 16 2 C 1S 1.99262 17 2S 0.70383 18 2PX 0.61237 19 2PY 0.72535 20 2PZ 0.68244 21 3S 0.59620 22 3PX 0.32767 23 3PY 0.24311 24 3PZ 0.25795 25 4XX -0.01515 26 4YY 0.01157 27 4ZZ -0.00535 28 4XY 0.00395 29 4XZ 0.00662 30 4YZ 0.00631 31 3 C 1S 1.99262 32 2S 0.70383 33 2PX 0.61235 34 2PY 0.72536 35 2PZ 0.68244 36 3S 0.59618 37 3PX 0.32768 38 3PY 0.24310 39 3PZ 0.25796 40 4XX -0.01515 41 4YY 0.01157 42 4ZZ -0.00535 43 4XY 0.00395 44 4XZ 0.00662 45 4YZ 0.00631 46 4 C 1S 1.99220 47 2S 0.68132 48 2PX 0.72499 49 2PY 0.68460 50 2PZ 0.69614 51 3S 0.58935 52 3PX 0.33284 53 3PY 0.27010 54 3PZ 0.28727 55 4XX 0.00505 56 4YY -0.00217 57 4ZZ -0.00062 58 4XY 0.00716 59 4XZ 0.00968 60 4YZ 0.00762 61 5 H 1S 0.53199 62 2S 0.32148 63 6 H 1S 0.52953 64 2S 0.32409 65 7 H 1S 0.53199 66 2S 0.32146 67 8 H 1S 0.52953 68 2S 0.32410 69 9 C 1S 1.99219 70 2S 0.70394 71 2PX 0.59316 72 2PY 0.75710 73 2PZ 0.65429 74 3S 0.49499 75 3PX 0.25385 76 3PY 0.17400 77 3PZ 0.26763 78 4XX -0.00742 79 4YY 0.00527 80 4ZZ -0.00003 81 4XY 0.01112 82 4XZ 0.01091 83 4YZ 0.01425 84 10 H 1S 0.52971 85 2S 0.30213 86 11 C 1S 1.99219 87 2S 0.70394 88 2PX 0.59317 89 2PY 0.75708 90 2PZ 0.65431 91 3S 0.49498 92 3PX 0.25386 93 3PY 0.17399 94 3PZ 0.26763 95 4XX -0.00743 96 4YY 0.00526 97 4ZZ -0.00003 98 4XY 0.01112 99 4XZ 0.01091 100 4YZ 0.01425 101 12 H 1S 0.52970 102 2S 0.30213 103 13 H 1S 0.53359 104 2S 0.34361 105 14 H 1S 0.53359 106 2S 0.34361 107 15 C 1S 1.99191 108 2S 0.70501 109 2PX 0.64895 110 2PY 0.74796 111 2PZ 0.68314 112 3S 0.50002 113 3PX 0.32197 114 3PY 0.20202 115 3PZ 0.30110 116 4XX -0.01176 117 4YY 0.00154 118 4ZZ -0.00528 119 4XY 0.00869 120 4XZ 0.00540 121 4YZ 0.00997 122 16 H 1S 0.53307 123 2S 0.35110 124 17 C 1S 1.99191 125 2S 0.70501 126 2PX 0.64895 127 2PY 0.74795 128 2PZ 0.68316 129 3S 0.50002 130 3PX 0.32195 131 3PY 0.20204 132 3PZ 0.30110 133 4XX -0.01176 134 4YY 0.00155 135 4ZZ -0.00528 136 4XY 0.00869 137 4XZ 0.00540 138 4YZ 0.00997 139 18 H 1S 0.53307 140 2S 0.35110 141 19 O 1S 1.99234 142 2S 0.89932 143 2PX 0.93698 144 2PY 0.96356 145 2PZ 1.01236 146 3S 1.00625 147 3PX 0.52123 148 3PY 0.55959 149 3PZ 0.56879 150 4XX 0.00128 151 4YY -0.00122 152 4ZZ -0.00484 153 4XY 0.00765 154 4XZ 0.00371 155 4YZ 0.00696 156 20 O 1S 1.99234 157 2S 0.89932 158 2PX 0.93697 159 2PY 0.96358 160 2PZ 1.01234 161 3S 1.00625 162 3PX 0.52123 163 3PY 0.55961 164 3PZ 0.56877 165 4XX 0.00128 166 4YY -0.00122 167 4ZZ -0.00484 168 4XY 0.00765 169 4XZ 0.00371 170 4YZ 0.00696 171 21 C 1S 1.99193 172 2S 0.70992 173 2PX 0.73003 174 2PY 0.53059 175 2PZ 0.72491 176 3S 0.45533 177 3PX 0.24766 178 3PY 0.09849 179 3PZ 0.23699 180 4XX 0.01406 181 4YY 0.00335 182 4ZZ 0.01373 183 4XY 0.01768 184 4XZ 0.00681 185 4YZ 0.01937 186 22 H 1S 0.54161 187 2S 0.31784 188 23 H 1S 0.54013 189 2S 0.30933 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.060580 0.374473 -0.033027 0.333679 0.352752 0.375820 2 C 0.374473 4.999289 -0.022711 -0.033020 -0.033811 -0.039439 3 C -0.033027 -0.022711 4.999247 0.374478 0.001390 0.002383 4 C 0.333679 -0.033020 0.374478 5.060601 -0.027677 -0.034060 5 H 0.352752 -0.033811 0.001390 -0.027677 0.605942 -0.042566 6 H 0.375820 -0.039439 0.002383 -0.034060 -0.042566 0.602093 7 H -0.027675 0.001387 -0.033822 0.352741 -0.012412 0.004406 8 H -0.034061 0.002385 -0.039429 0.375818 0.004404 -0.012447 9 C -0.004126 0.109667 -0.006325 -0.014419 -0.010500 0.002065 10 H 0.000462 -0.018631 0.001041 0.000286 0.000522 -0.000059 11 C -0.014423 -0.006324 0.109649 -0.004115 0.000554 0.000341 12 H 0.000286 0.001041 -0.018621 0.000460 -0.000050 0.000003 13 H 0.005215 0.000137 0.361913 -0.051200 -0.000156 -0.000112 14 H -0.051199 0.361915 0.000137 0.005215 -0.000667 -0.000655 15 C -0.031229 -0.043944 0.553436 -0.023519 0.001073 0.001689 16 H -0.000156 0.006077 -0.052126 0.005698 0.000017 -0.000001 17 C -0.023518 0.553401 -0.043943 -0.031232 0.003494 -0.005866 18 H 0.005698 -0.052128 0.006077 -0.000156 -0.000199 -0.000050 19 O -0.004492 -0.010799 -0.000388 0.000320 0.013071 0.000029 20 O 0.000321 -0.000389 -0.010793 -0.004502 0.000123 -0.000028 21 C -0.000449 0.000260 0.000260 -0.000449 -0.000291 -0.000014 22 H 0.000521 0.000715 0.000715 0.000523 -0.001802 0.000088 23 H 0.000066 -0.000074 -0.000074 0.000065 0.000259 -0.000002 7 8 9 10 11 12 1 C -0.027675 -0.034061 -0.004126 0.000462 -0.014423 0.000286 2 C 0.001387 0.002385 0.109667 -0.018631 -0.006324 0.001041 3 C -0.033822 -0.039429 -0.006325 0.001041 0.109649 -0.018621 4 C 0.352741 0.375818 -0.014419 0.000286 -0.004115 0.000460 5 H -0.012412 0.004404 -0.010500 0.000522 0.000554 -0.000050 6 H 0.004406 -0.012447 0.002065 -0.000059 0.000341 0.000003 7 H 0.605955 -0.042571 0.000553 -0.000050 -0.010515 0.000523 8 H -0.042571 0.602096 0.000341 0.000003 0.002064 -0.000059 9 C 0.000553 0.000341 4.923714 0.381034 0.490222 -0.042177 10 H -0.000050 0.000003 0.381034 0.540700 -0.042178 -0.000192 11 C -0.010515 0.002064 0.490222 -0.042178 4.923717 0.381031 12 H 0.000523 -0.000059 -0.042177 -0.000192 0.381031 0.540690 13 H -0.000664 -0.000657 0.001099 -0.000034 -0.008899 -0.000379 14 H -0.000156 -0.000112 -0.008905 -0.000381 0.001100 -0.000034 15 C 0.003492 -0.005860 -0.022830 0.002106 -0.016884 -0.004214 16 H -0.000199 -0.000050 -0.000074 0.000020 0.000631 0.000298 17 C 0.001074 0.001687 -0.016904 -0.004215 -0.022839 0.002107 18 H 0.000017 -0.000001 0.000631 0.000298 -0.000074 0.000020 19 O 0.000124 -0.000028 0.230647 -0.036732 -0.039177 0.002500 20 O 0.013086 0.000029 -0.039178 0.002500 0.230651 -0.036732 21 C -0.000292 -0.000014 -0.058176 0.005649 -0.058174 0.005649 22 H -0.001806 0.000088 0.004888 -0.000394 0.004888 -0.000394 23 H 0.000259 -0.000002 0.003982 0.000081 0.003983 0.000081 13 14 15 16 17 18 1 C 0.005215 -0.051199 -0.031229 -0.000156 -0.023518 0.005698 2 C 0.000137 0.361915 -0.043944 0.006077 0.553401 -0.052128 3 C 0.361913 0.000137 0.553436 -0.052126 -0.043943 0.006077 4 C -0.051200 0.005215 -0.023519 0.005698 -0.031232 -0.000156 5 H -0.000156 -0.000667 0.001073 0.000017 0.003494 -0.000199 6 H -0.000112 -0.000655 0.001689 -0.000001 -0.005866 -0.000050 7 H -0.000664 -0.000156 0.003492 -0.000199 0.001074 0.000017 8 H -0.000657 -0.000112 -0.005860 -0.000050 0.001687 -0.000001 9 C 0.001099 -0.008905 -0.022830 -0.000074 -0.016904 0.000631 10 H -0.000034 -0.000381 0.002106 0.000020 -0.004215 0.000298 11 C -0.008899 0.001100 -0.016884 0.000631 -0.022839 -0.000074 12 H -0.000379 -0.000034 -0.004214 0.000298 0.002107 0.000020 13 H 0.613634 -0.000004 -0.042415 -0.007995 0.007379 -0.000145 14 H -0.000004 0.613631 0.007379 -0.000145 -0.042416 -0.007994 15 C -0.042415 0.007379 4.906196 0.367130 0.509928 -0.051750 16 H -0.007995 -0.000145 0.367130 0.624219 -0.051752 -0.007408 17 C 0.007379 -0.042416 0.509928 -0.051752 4.906267 0.367132 18 H -0.000145 -0.007994 -0.051750 -0.007408 0.367132 0.624218 19 O -0.000011 0.000524 0.000474 0.000001 0.000580 -0.000014 20 O 0.000523 -0.000011 0.000580 -0.000014 0.000474 0.000001 21 C -0.000038 -0.000038 -0.000126 0.000000 -0.000126 0.000000 22 H 0.000009 0.000009 -0.000062 0.000000 -0.000062 0.000000 23 H 0.000000 0.000000 0.000006 0.000000 0.000006 0.000000 19 20 21 22 23 1 C -0.004492 0.000321 -0.000449 0.000521 0.000066 2 C -0.010799 -0.000389 0.000260 0.000715 -0.000074 3 C -0.000388 -0.010793 0.000260 0.000715 -0.000074 4 C 0.000320 -0.004502 -0.000449 0.000523 0.000065 5 H 0.013071 0.000123 -0.000291 -0.001802 0.000259 6 H 0.000029 -0.000028 -0.000014 0.000088 -0.000002 7 H 0.000124 0.013086 -0.000292 -0.001806 0.000259 8 H -0.000028 0.000029 -0.000014 0.000088 -0.000002 9 C 0.230647 -0.039178 -0.058176 0.004888 0.003982 10 H -0.036732 0.002500 0.005649 -0.000394 0.000081 11 C -0.039177 0.230651 -0.058174 0.004888 0.003983 12 H 0.002500 -0.036732 0.005649 -0.000394 0.000081 13 H -0.000011 0.000523 -0.000038 0.000009 0.000000 14 H 0.000524 -0.000011 -0.000038 0.000009 0.000000 15 C 0.000474 0.000580 -0.000126 -0.000062 0.000006 16 H 0.000001 -0.000014 0.000000 0.000000 0.000000 17 C 0.000580 0.000474 -0.000126 -0.000062 0.000006 18 H -0.000014 0.000001 0.000000 0.000000 0.000000 19 O 8.190572 -0.042487 0.255656 -0.050950 -0.035469 20 O -0.042487 8.190558 0.255653 -0.050948 -0.035468 21 C 0.255656 0.255653 4.669071 0.360618 0.366229 22 H -0.050950 -0.050948 0.360618 0.665554 -0.072752 23 H -0.035469 -0.035468 0.366229 -0.072752 0.618286 Mulliken charges: 1 1 C -0.285516 2 C -0.149478 3 C -0.149465 4 C -0.285535 5 H 0.146531 6 H 0.146382 7 H 0.146546 8 H 0.146374 9 C 0.074772 10 H 0.168165 11 C 0.074774 12 H 0.168163 13 H 0.122802 14 H 0.122809 15 C -0.110654 16 H 0.115828 17 C -0.110652 18 H 0.115826 19 O -0.473953 20 O -0.473950 21 C 0.199142 22 H 0.140551 23 H 0.150538 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007397 2 C -0.026669 3 C -0.026663 4 C 0.007385 9 C 0.242937 11 C 0.242937 15 C 0.005174 17 C 0.005174 19 O -0.473953 20 O -0.473950 21 C 0.490231 APT charges: 1 1 C 0.068951 2 C 0.123540 3 C 0.123489 4 C 0.068938 5 H -0.021305 6 H -0.041898 7 H -0.021292 8 H -0.041896 9 C 0.345728 10 H 0.008169 11 C 0.345745 12 H 0.008173 13 H -0.027094 14 H -0.027086 15 C -0.099142 16 H 0.001912 17 C -0.099234 18 H 0.001912 19 O -0.678473 20 O -0.678532 21 C 0.788417 22 H -0.070689 23 H -0.078332 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.005748 2 C 0.096454 3 C 0.096395 4 C 0.005750 9 C 0.353897 11 C 0.353918 15 C -0.097230 17 C -0.097322 19 O -0.678473 20 O -0.678532 21 C 0.639395 Electronic spatial extent (au): = 1462.8658 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2910 Y= -0.0001 Z= -0.2503 Tot= 0.3838 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0621 YY= -66.2573 ZZ= -61.0980 XY= 0.0001 XZ= -2.5925 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5897 YY= -1.7849 ZZ= 3.3745 XY= 0.0001 XZ= -2.5925 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3306 YYY= -0.0014 ZZZ= -4.5903 XYY= 4.5858 XXY= 0.0013 XXZ= 2.3238 XZZ= -4.2927 YZZ= 0.0003 YYZ= -4.6298 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3309 YYYY= -454.0201 ZZZZ= -400.8121 XXXY= -0.0009 XXXZ= -25.2474 YYYX= 0.0023 YYYZ= 0.0012 ZZZX= 1.4231 ZZZY= -0.0020 XXYY= -270.3032 XXZZ= -230.4581 YYZZ= -137.0173 XXYZ= 0.0020 YYXZ= -2.4754 ZZXY= 0.0009 N-N= 6.505348025734D+02 E-N=-2.466038099681D+03 KE= 4.958567399349D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176836 29.026218 2 O -19.176830 29.026284 3 O -10.292295 15.888379 4 O -10.238598 15.880970 5 O -10.238016 15.892084 6 O -10.186436 15.890008 7 O -10.186414 15.884506 8 O -10.180370 15.882765 9 O -10.180194 15.889177 10 O -10.169364 15.876087 11 O -10.168862 15.885789 12 O -1.107170 2.296507 13 O -1.013195 2.785728 14 O -0.829084 1.400528 15 O -0.765909 1.721683 16 O -0.733696 1.473755 17 O -0.728678 1.513930 18 O -0.643757 1.895237 19 O -0.614530 1.756534 20 O -0.603989 1.457206 21 O -0.584677 1.408521 22 O -0.532375 1.336076 23 O -0.511542 1.178824 24 O -0.494177 0.996032 25 O -0.470196 1.352490 26 O -0.446711 1.573918 27 O -0.443553 1.143036 28 O -0.441043 1.573753 29 O -0.405580 1.357447 30 O -0.397903 1.212973 31 O -0.389635 1.719106 32 O -0.384147 1.292318 33 O -0.373292 1.575201 34 O -0.355257 2.366481 35 O -0.348820 1.413678 36 O -0.328580 1.796961 37 O -0.319425 1.470151 38 O -0.317080 1.391307 39 O -0.286259 1.368460 40 O -0.198006 1.279521 41 O -0.185597 1.798741 42 V -0.006986 1.479528 43 V 0.010188 1.673713 44 V 0.083786 0.940083 45 V 0.112325 0.984515 46 V 0.119134 1.770355 47 V 0.122466 1.842669 48 V 0.123157 0.999986 49 V 0.135170 1.073434 50 V 0.144243 1.535420 51 V 0.145258 1.041200 52 V 0.163943 1.653375 53 V 0.171442 1.388376 54 V 0.177647 1.367808 55 V 0.192701 1.270980 56 V 0.197772 2.353389 57 V 0.203001 1.219662 58 V 0.228888 1.314351 59 V 0.236117 1.143584 60 V 0.242722 1.412685 61 V 0.249114 1.439826 62 V 0.304389 1.683473 63 V 0.313625 1.479592 64 V 0.326617 1.752309 65 V 0.370134 2.525633 66 V 0.432158 1.929583 67 V 0.473980 1.814295 68 V 0.477971 1.842659 69 V 0.491401 1.616044 70 V 0.508307 2.036387 71 V 0.523167 2.095520 72 V 0.546532 2.522549 73 V 0.547871 1.755756 74 V 0.548668 2.108101 75 V 0.568907 2.371583 76 V 0.579344 2.171921 77 V 0.607434 2.323821 78 V 0.613354 1.950982 79 V 0.618226 1.942445 80 V 0.636305 2.358906 81 V 0.663089 2.521669 82 V 0.678634 2.532043 83 V 0.712831 2.399499 84 V 0.722927 2.418487 85 V 0.740942 2.512550 86 V 0.751900 2.579568 87 V 0.775363 2.174653 88 V 0.795746 2.393704 89 V 0.798773 2.614823 90 V 0.810711 2.532986 91 V 0.828473 2.500810 92 V 0.842111 2.285814 93 V 0.854432 2.766061 94 V 0.864505 2.706408 95 V 0.880606 2.597068 96 V 0.884448 2.489276 97 V 0.885197 2.710953 98 V 0.887089 2.868305 99 V 0.898056 2.577239 100 V 0.913856 2.700554 101 V 0.937165 2.656041 102 V 0.940304 2.589414 103 V 0.951236 2.714935 104 V 1.007936 2.256277 105 V 1.014390 2.336379 106 V 1.022948 2.836204 107 V 1.027251 2.464857 108 V 1.092088 3.076119 109 V 1.099205 2.654194 110 V 1.114140 2.823578 111 V 1.149206 2.616013 112 V 1.151875 2.999891 113 V 1.189465 2.470872 114 V 1.204054 2.548158 115 V 1.251268 2.394757 116 V 1.264387 2.522642 117 V 1.367263 2.620159 118 V 1.370460 2.851769 119 V 1.398333 2.557558 120 V 1.427037 2.655112 121 V 1.432163 2.569740 122 V 1.438600 2.643863 123 V 1.475739 2.604535 124 V 1.492041 2.727373 125 V 1.526426 2.731802 126 V 1.585296 2.729112 127 V 1.639989 2.848131 128 V 1.661094 2.867851 129 V 1.720443 2.847293 130 V 1.723417 2.956499 131 V 1.758449 2.890034 132 V 1.770891 3.084049 133 V 1.794190 3.089684 134 V 1.860007 3.080341 135 V 1.877783 3.223053 136 V 1.885342 3.369064 137 V 1.908422 3.243955 138 V 1.935620 3.247706 139 V 1.958247 3.419420 140 V 1.976522 3.549611 141 V 1.978381 3.699196 142 V 1.981014 3.551881 143 V 2.000535 3.502409 144 V 2.019366 3.666496 145 V 2.041609 3.521291 146 V 2.088900 3.490912 147 V 2.120237 3.689762 148 V 2.140827 3.517959 149 V 2.160188 3.640534 150 V 2.230130 3.506002 151 V 2.254877 3.549653 152 V 2.262026 3.557635 153 V 2.279915 3.600191 154 V 2.291931 3.680239 155 V 2.309615 3.817477 156 V 2.318551 3.601922 157 V 2.371169 3.779160 158 V 2.401508 3.844965 159 V 2.434357 3.875077 160 V 2.448088 3.771404 161 V 2.451442 3.854184 162 V 2.484078 3.927508 163 V 2.522245 3.909227 164 V 2.545379 4.007368 165 V 2.598900 4.362536 166 V 2.627405 4.427867 167 V 2.645181 4.262202 168 V 2.675686 4.223223 169 V 2.692959 4.304453 170 V 2.694419 4.369060 171 V 2.736159 4.291616 172 V 2.765917 4.303027 173 V 2.803899 4.577678 174 V 2.866864 4.485887 175 V 2.879953 4.651925 176 V 2.944564 4.768118 177 V 3.105760 4.916553 178 V 3.131189 4.838727 179 V 4.006222 10.862464 180 V 4.105777 10.794559 181 V 4.127667 10.147716 182 V 4.252022 10.394601 183 V 4.268090 10.250247 184 V 4.362069 10.479363 185 V 4.370178 10.258845 186 V 4.448584 10.340602 187 V 4.489349 10.367748 188 V 4.649655 10.705344 189 V 4.874520 11.552619 Total kinetic energy from orbitals= 4.958567399349D+02 Exact polarizability: 121.186 0.000 96.577 -6.401 0.001 86.090 Approx polarizability: 204.011 -0.004 180.117 -8.211 -0.002 127.240 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -528.8180 -6.6237 -0.0007 0.0006 0.0006 1.1229 Low frequencies --- 12.4695 98.5340 123.3637 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5948097 5.1133292 9.0030153 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -528.8179 98.5292 123.3602 Red. masses -- 6.9481 4.2689 2.4727 Frc consts -- 1.1448 0.0244 0.0222 IR Inten -- 0.4122 0.0098 10.1091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.07 0.15 0.02 0.03 0.00 0.04 2 6 0.33 -0.08 0.14 -0.19 0.06 0.01 -0.01 0.00 0.03 3 6 0.33 0.08 0.14 0.19 0.06 -0.01 -0.01 0.00 0.03 4 6 0.00 0.00 -0.02 0.07 0.15 -0.02 0.03 0.00 0.04 5 1 -0.03 -0.01 -0.14 -0.09 0.24 0.08 0.04 -0.01 0.08 6 1 -0.11 0.02 0.10 -0.07 0.10 -0.02 0.06 0.01 0.02 7 1 -0.03 0.01 -0.14 0.09 0.24 -0.08 0.04 0.01 0.08 8 1 -0.11 -0.02 0.10 0.07 0.10 0.02 0.06 -0.01 0.02 9 6 -0.28 0.10 -0.20 0.05 0.06 -0.06 0.00 0.00 -0.02 10 1 0.23 -0.15 0.19 0.07 0.18 -0.15 0.04 0.00 -0.01 11 6 -0.28 -0.10 -0.20 -0.05 0.06 0.06 0.00 0.00 -0.02 12 1 0.23 0.15 0.19 -0.07 0.18 0.15 0.04 0.00 -0.01 13 1 0.16 0.06 0.05 0.31 0.06 -0.07 -0.02 0.00 0.03 14 1 0.16 -0.06 0.05 -0.31 0.06 0.07 -0.01 0.00 0.03 15 6 0.01 0.06 0.03 0.08 -0.09 -0.02 -0.02 0.00 0.02 16 1 -0.16 -0.01 -0.14 0.14 -0.17 -0.03 -0.03 0.00 0.01 17 6 0.01 -0.06 0.03 -0.08 -0.09 0.02 -0.02 0.00 0.02 18 1 -0.16 0.01 -0.14 -0.14 -0.17 0.03 -0.03 0.00 0.01 19 8 -0.03 -0.02 0.03 0.03 -0.08 -0.15 -0.09 0.01 -0.13 20 8 -0.03 0.02 0.03 -0.03 -0.08 0.15 -0.09 -0.01 -0.13 21 6 -0.04 0.00 0.01 0.00 -0.18 0.00 0.18 0.00 0.15 22 1 -0.04 0.00 0.01 0.00 -0.30 0.00 0.67 0.00 0.06 23 1 -0.04 0.00 0.01 0.00 -0.18 0.00 0.11 0.00 0.63 4 5 6 A A A Frequencies -- 135.1431 173.0646 200.1032 Red. masses -- 4.5152 4.0357 1.8497 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0263 0.4418 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.05 0.21 0.00 0.11 0.16 0.01 0.05 2 6 -0.21 0.07 -0.16 0.04 0.00 0.06 0.00 -0.02 0.01 3 6 0.21 0.07 0.16 0.04 0.00 0.06 0.00 -0.02 -0.01 4 6 -0.03 -0.01 0.05 0.21 0.00 0.11 -0.16 0.01 -0.05 5 1 0.10 -0.05 0.13 0.24 0.02 0.23 0.31 -0.16 0.31 6 1 0.20 -0.04 -0.23 0.30 -0.01 0.02 0.42 0.21 -0.10 7 1 -0.10 -0.05 -0.13 0.24 -0.02 0.23 -0.31 -0.16 -0.31 8 1 -0.20 -0.04 0.23 0.30 0.01 0.02 -0.42 0.21 0.10 9 6 0.06 -0.07 0.09 0.02 0.00 0.09 -0.01 0.02 0.00 10 1 -0.09 -0.09 0.06 0.09 0.01 0.10 0.00 0.03 -0.01 11 6 -0.06 -0.07 -0.09 0.02 0.00 0.09 0.01 0.02 0.00 12 1 0.09 -0.09 -0.06 0.09 -0.01 0.10 0.00 0.03 0.01 13 1 0.28 0.08 0.22 0.04 0.00 0.07 0.03 -0.01 -0.02 14 1 -0.28 0.08 -0.22 0.04 0.00 0.07 -0.03 -0.01 0.02 15 6 0.08 0.02 0.08 -0.05 0.00 -0.06 0.02 -0.03 0.02 16 1 0.16 0.05 0.15 -0.15 0.00 -0.13 0.06 -0.02 0.06 17 6 -0.08 0.02 -0.08 -0.05 0.00 -0.06 -0.02 -0.03 -0.02 18 1 -0.16 0.05 -0.15 -0.15 0.00 -0.13 -0.06 -0.02 -0.06 19 8 0.08 -0.02 0.18 -0.12 0.00 -0.09 -0.04 0.01 -0.05 20 8 -0.08 -0.02 -0.18 -0.12 0.00 -0.09 0.04 0.01 0.05 21 6 0.00 0.02 0.00 -0.19 0.00 -0.16 0.00 0.00 0.00 22 1 0.00 0.21 0.00 -0.30 0.00 -0.13 0.00 -0.05 0.00 23 1 0.00 -0.06 0.00 -0.17 0.00 -0.27 0.00 0.05 0.00 7 8 9 A A A Frequencies -- 244.2577 278.3725 369.6633 Red. masses -- 6.9576 4.5427 3.0234 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3912 0.2550 0.6309 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.08 -0.05 0.00 0.00 -0.11 -0.13 0.00 -0.04 2 6 -0.06 0.10 -0.08 0.05 0.01 -0.10 0.12 -0.01 0.04 3 6 0.06 0.10 0.08 0.05 -0.01 -0.10 0.12 0.01 0.04 4 6 0.04 0.08 0.05 0.00 0.00 -0.11 -0.13 0.00 -0.04 5 1 -0.05 0.10 -0.06 -0.01 0.00 -0.14 -0.19 -0.01 -0.28 6 1 -0.05 0.00 -0.07 -0.02 0.01 -0.09 -0.32 0.00 0.15 7 1 0.05 0.10 0.06 -0.01 0.00 -0.14 -0.19 0.01 -0.28 8 1 0.05 0.00 0.07 -0.02 -0.01 -0.09 -0.32 0.00 0.15 9 6 -0.12 -0.25 0.00 -0.05 -0.01 0.12 0.12 0.00 0.16 10 1 -0.22 -0.31 0.01 -0.08 0.03 0.07 0.18 0.01 0.17 11 6 0.12 -0.25 0.00 -0.05 0.01 0.12 0.12 0.00 0.16 12 1 0.22 -0.31 -0.01 -0.08 -0.03 0.07 0.18 -0.01 0.17 13 1 0.00 0.09 0.06 0.08 -0.01 -0.12 0.20 0.03 0.08 14 1 0.00 0.09 -0.06 0.08 0.01 -0.12 0.20 -0.03 0.08 15 6 0.02 0.12 0.03 0.25 0.00 0.08 -0.04 0.00 -0.12 16 1 0.02 0.14 0.05 0.46 0.00 0.23 -0.15 0.02 -0.18 17 6 -0.02 0.12 -0.03 0.25 0.00 0.08 -0.04 0.00 -0.12 18 1 -0.02 0.14 -0.05 0.46 0.00 0.23 -0.15 -0.02 -0.18 19 8 -0.31 -0.06 -0.10 -0.17 0.01 -0.01 -0.03 0.01 -0.03 20 8 0.31 -0.06 0.10 -0.17 -0.01 -0.01 -0.03 -0.01 -0.03 21 6 0.00 0.05 0.00 -0.13 0.00 0.05 0.00 0.00 0.01 22 1 0.00 -0.08 0.00 -0.04 0.00 0.04 0.05 0.00 0.00 23 1 0.00 0.35 0.00 -0.14 0.00 0.13 -0.01 0.00 0.07 10 11 12 A A A Frequencies -- 507.8229 539.4781 592.9143 Red. masses -- 4.7176 4.0281 3.8952 Frc consts -- 0.7168 0.6907 0.8068 IR Inten -- 6.5667 0.8389 0.0385 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.11 -0.05 -0.03 -0.15 0.16 0.01 0.06 -0.04 2 6 0.11 -0.05 0.02 -0.02 0.03 0.14 0.11 -0.03 -0.01 3 6 -0.11 -0.05 -0.02 0.02 0.03 -0.14 -0.10 -0.04 0.01 4 6 -0.02 0.11 0.05 0.03 -0.15 -0.16 -0.01 0.06 0.04 5 1 -0.02 0.10 -0.17 -0.08 -0.09 0.12 -0.05 0.08 -0.25 6 1 -0.10 0.10 0.06 -0.09 -0.09 0.25 -0.17 0.03 0.11 7 1 0.02 0.10 0.17 0.08 -0.09 -0.12 0.05 0.08 0.25 8 1 0.10 0.10 -0.06 0.09 -0.09 -0.25 0.17 0.03 -0.11 9 6 -0.20 0.00 -0.17 0.00 0.00 0.03 0.19 0.00 0.18 10 1 -0.13 -0.03 -0.12 0.10 -0.05 0.11 0.24 -0.04 0.23 11 6 0.20 0.00 0.17 0.00 0.00 -0.03 -0.19 0.00 -0.18 12 1 0.13 -0.03 0.12 -0.10 -0.05 -0.11 -0.24 -0.04 -0.23 13 1 0.03 -0.03 -0.06 -0.01 0.05 0.10 0.05 -0.02 -0.02 14 1 -0.03 -0.03 0.06 0.01 0.05 -0.10 -0.05 -0.02 0.02 15 6 0.14 -0.04 0.20 0.21 0.14 0.00 0.04 -0.06 0.16 16 1 0.31 0.03 0.37 0.45 0.05 0.11 0.18 0.04 0.33 17 6 -0.14 -0.04 -0.20 -0.21 0.14 0.00 -0.04 -0.06 -0.16 18 1 -0.31 0.03 -0.37 -0.45 0.05 -0.11 -0.18 0.04 -0.33 19 8 0.06 -0.03 0.06 -0.01 -0.01 -0.01 -0.05 0.03 -0.06 20 8 -0.06 -0.03 -0.06 0.01 -0.01 0.01 0.05 0.03 0.06 21 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 22 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 23 1 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 595.6406 707.3964 745.7558 Red. masses -- 5.4318 1.2350 5.6443 Frc consts -- 1.1354 0.3641 1.8495 IR Inten -- 0.8944 31.5964 1.8725 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 0.20 0.00 0.00 0.02 0.02 -0.01 0.00 2 6 0.02 0.31 0.02 0.01 -0.05 0.01 0.01 -0.01 0.01 3 6 0.02 -0.31 0.02 0.01 0.05 0.01 0.01 0.01 0.01 4 6 -0.05 -0.05 0.20 0.00 0.00 0.02 0.02 0.01 0.00 5 1 -0.09 -0.04 -0.04 0.00 0.02 0.02 -0.03 0.04 -0.07 6 1 -0.14 -0.11 0.20 -0.01 -0.01 0.02 -0.05 -0.04 0.05 7 1 -0.09 0.04 -0.04 0.00 -0.02 0.02 -0.03 -0.04 -0.07 8 1 -0.14 0.11 0.20 -0.01 0.01 0.02 -0.05 0.04 0.05 9 6 -0.05 -0.02 -0.07 0.01 -0.02 -0.03 0.09 0.02 -0.09 10 1 -0.20 0.00 -0.14 -0.26 0.06 -0.19 -0.14 -0.22 0.04 11 6 -0.05 0.02 -0.07 0.01 0.02 -0.03 0.09 -0.02 -0.09 12 1 -0.20 0.00 -0.14 -0.26 -0.06 -0.19 -0.14 0.22 0.04 13 1 0.04 -0.30 0.09 0.39 0.11 0.24 -0.20 -0.02 -0.13 14 1 0.04 0.30 0.09 0.39 -0.11 0.24 -0.20 0.02 -0.13 15 6 0.14 -0.03 -0.17 -0.04 -0.02 -0.04 0.03 0.01 0.04 16 1 0.03 0.21 -0.08 0.31 0.03 0.24 -0.27 -0.07 -0.22 17 6 0.14 0.03 -0.17 -0.04 0.02 -0.04 0.03 -0.01 0.04 18 1 0.03 -0.21 -0.08 0.31 -0.03 0.24 -0.27 0.07 -0.22 19 8 -0.01 0.00 0.01 -0.01 0.04 0.00 0.00 0.36 0.00 20 8 -0.01 0.00 0.01 -0.01 -0.04 0.00 0.00 -0.36 0.00 21 6 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.13 0.00 0.13 22 1 -0.02 0.00 0.01 -0.03 0.00 0.02 -0.26 0.00 0.18 23 1 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.15 0.00 0.10 16 17 18 A A A Frequencies -- 782.8981 811.9929 834.9241 Red. masses -- 1.2028 1.8122 1.4812 Frc consts -- 0.4343 0.7040 0.6084 IR Inten -- 8.7271 0.0033 19.2688 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.02 -0.03 0.02 -0.03 -0.02 0.01 -0.06 2 6 -0.02 0.05 0.00 -0.02 -0.06 -0.01 -0.02 -0.02 -0.01 3 6 -0.02 -0.05 0.00 0.02 -0.06 0.01 0.02 -0.02 0.01 4 6 -0.03 -0.03 -0.02 0.03 0.02 0.03 0.02 0.01 0.06 5 1 0.07 -0.09 0.16 0.00 0.04 0.10 0.03 -0.02 0.05 6 1 0.15 0.12 -0.15 0.06 0.03 -0.11 0.07 -0.02 -0.15 7 1 0.07 0.09 0.16 0.00 0.04 -0.10 -0.03 -0.01 -0.05 8 1 0.15 -0.12 -0.15 -0.06 0.03 0.11 -0.07 -0.02 0.15 9 6 -0.01 0.02 0.00 0.08 -0.07 -0.02 -0.08 0.06 0.05 10 1 0.36 -0.21 0.32 -0.18 0.05 -0.21 0.36 -0.21 0.42 11 6 -0.01 -0.02 0.00 -0.08 -0.07 0.02 0.08 0.06 -0.05 12 1 0.37 0.21 0.32 0.18 0.05 0.21 -0.36 -0.21 -0.42 13 1 0.06 -0.03 0.08 -0.47 -0.14 -0.25 -0.17 -0.05 -0.10 14 1 0.06 0.03 0.08 0.47 -0.14 0.25 0.17 -0.05 0.10 15 6 -0.03 0.00 -0.03 0.10 0.04 0.02 0.06 0.01 0.00 16 1 0.22 0.09 0.21 -0.15 0.00 -0.17 -0.14 -0.04 -0.18 17 6 -0.03 0.00 -0.03 -0.10 0.04 -0.03 -0.06 0.01 0.00 18 1 0.22 -0.09 0.21 0.15 0.00 0.17 0.14 -0.04 0.18 19 8 0.01 0.03 0.00 0.04 0.05 -0.03 0.00 -0.01 -0.01 20 8 0.01 -0.03 0.00 -0.04 0.05 0.03 0.00 -0.01 0.01 21 6 0.00 0.00 0.01 0.00 0.03 0.00 0.00 -0.03 0.00 22 1 -0.02 0.00 0.01 0.00 0.01 0.00 0.00 -0.06 0.00 23 1 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.08 0.00 19 20 21 A A A Frequencies -- 840.1800 855.6481 875.8253 Red. masses -- 2.2467 1.4308 3.2615 Frc consts -- 0.9344 0.6172 1.4740 IR Inten -- 0.0201 0.2014 20.3595 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.14 -0.10 -0.05 0.06 -0.08 -0.02 0.01 0.01 2 6 -0.03 0.08 0.05 0.02 0.05 0.05 0.00 -0.04 -0.01 3 6 -0.03 -0.08 0.05 0.02 -0.05 0.05 0.00 -0.04 0.01 4 6 0.11 -0.14 -0.10 -0.05 -0.06 -0.08 0.02 0.01 -0.01 5 1 -0.08 0.41 -0.35 0.13 -0.18 0.17 -0.01 0.04 0.05 6 1 -0.21 -0.15 0.06 0.22 0.31 -0.21 0.00 0.03 0.00 7 1 -0.08 -0.41 -0.35 0.13 0.18 0.17 0.01 0.04 -0.05 8 1 -0.21 0.15 0.06 0.22 -0.31 -0.21 0.00 0.03 0.00 9 6 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 0.17 0.08 10 1 0.04 -0.04 0.03 -0.18 0.12 -0.16 -0.35 0.38 -0.20 11 6 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 0.17 -0.08 12 1 0.04 0.04 0.03 -0.18 -0.12 -0.16 0.35 0.38 0.20 13 1 -0.01 -0.07 0.24 0.14 -0.03 0.18 -0.21 -0.07 -0.09 14 1 -0.01 0.07 0.24 0.14 0.03 0.18 0.21 -0.07 0.09 15 6 -0.05 -0.01 0.05 0.01 -0.01 0.04 0.04 0.02 0.03 16 1 -0.03 0.02 0.09 -0.26 0.01 -0.14 -0.13 0.01 -0.10 17 6 -0.05 0.01 0.05 0.02 0.01 0.04 -0.04 0.02 -0.03 18 1 -0.03 -0.02 0.09 -0.26 -0.01 -0.14 0.13 0.01 0.10 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 0.11 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 -0.11 21 6 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.12 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 23 1 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.16 0.00 22 23 24 A A A Frequencies -- 924.8031 948.6797 961.8719 Red. masses -- 2.2214 3.1664 1.2944 Frc consts -- 1.1194 1.6790 0.7056 IR Inten -- 0.6120 48.4216 1.5857 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.14 0.01 -0.01 -0.04 0.00 -0.04 0.02 2 6 -0.02 -0.12 -0.09 0.00 0.03 0.02 -0.05 0.01 -0.06 3 6 0.02 -0.12 0.09 0.00 0.03 -0.02 -0.05 -0.01 -0.06 4 6 0.05 0.04 -0.14 -0.01 -0.01 0.04 0.00 0.04 0.02 5 1 -0.09 0.24 0.28 0.02 -0.06 -0.06 -0.03 0.01 -0.01 6 1 -0.05 0.20 0.21 0.00 -0.05 -0.05 -0.02 -0.15 -0.02 7 1 0.09 0.24 -0.28 -0.02 -0.06 0.06 -0.03 -0.01 -0.01 8 1 0.05 0.20 -0.21 0.00 -0.05 0.05 -0.02 0.15 -0.02 9 6 -0.03 0.00 0.01 -0.04 -0.01 0.03 0.00 -0.03 -0.03 10 1 0.01 -0.10 0.11 -0.39 -0.20 0.06 0.12 -0.20 0.15 11 6 0.03 0.00 -0.01 0.04 -0.01 -0.03 0.00 0.03 -0.03 12 1 -0.01 -0.10 -0.11 0.39 -0.20 -0.06 0.12 0.20 0.15 13 1 0.05 -0.11 0.25 -0.05 0.02 -0.08 0.50 0.07 0.15 14 1 -0.05 -0.11 -0.26 0.06 0.02 0.08 0.50 -0.07 0.15 15 6 -0.04 0.04 0.04 -0.02 -0.01 -0.04 0.03 -0.03 0.04 16 1 -0.22 0.24 0.07 0.22 -0.03 0.11 -0.25 -0.10 -0.20 17 6 0.04 0.04 -0.04 0.02 -0.01 0.04 0.03 0.03 0.04 18 1 0.22 0.24 -0.07 -0.22 -0.03 -0.11 -0.24 0.10 -0.19 19 8 0.01 0.04 -0.01 -0.03 0.16 0.03 -0.01 -0.02 0.01 20 8 -0.01 0.04 0.01 0.03 0.16 -0.03 -0.01 0.02 0.01 21 6 0.00 -0.06 0.00 0.00 -0.32 0.00 -0.01 0.00 0.01 22 1 0.00 -0.05 0.00 0.00 -0.19 0.00 -0.02 0.00 0.01 23 1 0.00 -0.12 0.00 0.00 -0.47 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 962.4947 1007.0788 1012.0946 Red. masses -- 1.7863 5.4125 1.7601 Frc consts -- 0.9750 3.2342 1.0622 IR Inten -- 12.9708 19.6794 7.3886 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.06 -0.01 0.02 -0.01 -0.02 -0.03 0.08 2 6 0.01 0.10 0.02 0.02 -0.03 0.04 -0.05 0.09 -0.04 3 6 -0.01 0.10 -0.02 0.02 0.03 0.04 0.05 0.09 0.04 4 6 -0.02 -0.04 -0.06 -0.01 -0.02 -0.01 0.02 -0.03 -0.08 5 1 -0.02 -0.06 -0.09 0.02 -0.04 0.00 -0.04 -0.01 0.05 6 1 -0.06 -0.07 0.12 0.04 0.12 0.00 -0.01 -0.05 0.06 7 1 0.02 -0.06 0.09 0.02 0.04 0.00 0.04 -0.01 -0.05 8 1 0.06 -0.08 -0.12 0.04 -0.12 0.00 0.01 -0.05 -0.06 9 6 -0.01 -0.01 -0.01 0.21 -0.06 -0.18 -0.02 0.02 -0.01 10 1 -0.07 -0.04 -0.01 0.15 -0.24 -0.08 0.08 -0.01 0.05 11 6 0.01 -0.01 0.01 0.21 0.06 -0.18 0.02 0.02 0.01 12 1 0.07 -0.04 0.01 0.15 0.24 -0.08 -0.08 -0.01 -0.05 13 1 0.13 0.11 -0.01 -0.23 0.00 -0.02 -0.49 0.00 -0.34 14 1 -0.13 0.11 0.01 -0.23 0.00 -0.02 0.49 0.00 0.33 15 6 0.03 -0.04 0.12 0.00 0.01 -0.03 -0.08 -0.06 0.05 16 1 -0.51 -0.13 -0.33 0.09 0.01 0.04 0.15 0.02 0.27 17 6 -0.03 -0.04 -0.12 0.00 -0.01 -0.03 0.08 -0.06 -0.05 18 1 0.51 -0.13 0.33 0.09 -0.01 0.04 -0.15 0.02 -0.27 19 8 0.00 0.02 0.00 -0.05 -0.17 0.02 0.01 -0.01 0.00 20 8 0.00 0.02 0.00 -0.05 0.16 0.02 -0.01 -0.01 0.00 21 6 0.00 -0.03 0.00 -0.27 0.00 0.27 0.00 0.02 0.00 22 1 0.00 -0.03 0.00 -0.26 0.00 0.27 0.00 0.00 0.00 23 1 0.00 -0.06 0.00 -0.27 0.00 0.26 0.00 0.02 0.00 28 29 30 A A A Frequencies -- 1022.2364 1053.6335 1071.1441 Red. masses -- 2.7683 1.9941 2.0400 Frc consts -- 1.7044 1.3043 1.3790 IR Inten -- 5.1917 5.9461 96.9390 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.15 0.06 0.17 0.01 0.01 -0.01 0.01 0.02 2 6 -0.05 -0.13 -0.02 -0.07 -0.04 -0.05 -0.03 0.00 -0.04 3 6 -0.05 0.13 -0.02 0.07 -0.04 0.05 -0.03 0.00 -0.04 4 6 -0.03 -0.15 0.06 -0.17 0.01 -0.01 -0.01 -0.01 0.02 5 1 -0.05 0.32 0.23 -0.02 0.13 -0.44 -0.03 0.10 0.06 6 1 -0.03 0.17 0.06 -0.25 -0.05 0.38 0.00 -0.12 -0.05 7 1 -0.05 -0.32 0.23 0.02 0.13 0.44 -0.03 -0.10 0.06 8 1 -0.03 -0.17 0.06 0.25 -0.05 -0.38 0.00 0.12 -0.05 9 6 -0.01 -0.02 0.00 -0.03 0.01 0.03 -0.04 0.11 0.03 10 1 0.01 -0.13 0.09 -0.06 0.00 0.03 0.29 0.50 -0.16 11 6 -0.01 0.02 0.00 0.03 0.01 -0.03 -0.04 -0.11 0.03 12 1 0.01 0.13 0.09 0.06 0.00 -0.03 0.29 -0.50 -0.16 13 1 -0.15 0.17 0.33 -0.13 -0.07 -0.06 0.14 0.03 0.08 14 1 -0.15 -0.17 0.33 0.13 -0.07 0.06 0.14 -0.03 0.08 15 6 0.11 0.11 -0.07 0.03 0.02 -0.06 0.01 0.03 0.00 16 1 -0.03 0.07 -0.21 0.00 0.01 -0.08 -0.05 0.08 -0.01 17 6 0.11 -0.11 -0.07 -0.03 0.02 0.06 0.01 -0.03 0.00 18 1 -0.03 -0.07 -0.21 0.00 0.01 0.08 -0.05 -0.08 -0.01 19 8 -0.01 0.00 0.01 0.02 -0.01 -0.01 0.08 0.00 -0.06 20 8 -0.01 0.00 0.01 -0.02 -0.01 0.01 0.08 0.00 -0.06 21 6 0.03 0.00 -0.03 0.00 0.02 0.00 -0.12 0.00 0.13 22 1 0.01 0.00 -0.02 0.00 -0.05 0.00 -0.09 0.00 0.11 23 1 0.03 0.00 -0.03 0.00 -0.02 0.00 -0.12 0.00 0.11 31 32 33 A A A Frequencies -- 1095.3075 1111.4542 1158.1975 Red. masses -- 3.1550 1.7231 1.4831 Frc consts -- 2.2301 1.2541 1.1721 IR Inten -- 0.6398 0.6254 6.9887 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.01 0.02 -0.11 -0.05 0.00 0.00 0.00 2 6 0.02 0.01 0.02 -0.04 0.00 0.06 0.00 0.00 0.00 3 6 -0.02 0.01 -0.02 -0.04 0.00 0.06 0.00 0.00 0.00 4 6 0.04 0.00 0.01 0.02 0.11 -0.05 0.00 0.00 0.00 5 1 0.01 -0.05 0.09 0.01 -0.16 -0.12 -0.01 0.03 0.02 6 1 0.05 0.01 -0.08 0.03 -0.24 -0.11 0.01 -0.03 -0.02 7 1 -0.01 -0.05 -0.09 0.01 0.16 -0.12 -0.01 -0.03 0.02 8 1 -0.05 0.01 0.08 0.03 0.24 -0.11 0.01 0.03 -0.02 9 6 -0.13 0.00 0.21 0.01 -0.01 0.00 0.02 0.01 -0.01 10 1 -0.58 0.12 -0.04 -0.03 -0.03 0.00 0.02 0.01 -0.01 11 6 0.13 0.00 -0.21 0.01 0.01 0.00 0.02 -0.01 -0.01 12 1 0.58 0.12 0.04 -0.03 0.03 0.00 0.02 -0.01 -0.01 13 1 0.04 0.03 0.01 -0.10 0.03 0.31 0.02 0.00 -0.02 14 1 -0.04 0.03 -0.01 -0.10 -0.03 0.31 0.02 0.00 -0.02 15 6 -0.02 -0.01 0.01 0.04 0.10 -0.03 0.00 0.00 0.00 16 1 0.01 -0.01 0.02 -0.13 0.47 0.10 -0.01 0.02 0.01 17 6 0.02 -0.01 -0.01 0.04 -0.10 -0.03 0.00 0.00 0.00 18 1 -0.01 -0.01 -0.02 -0.13 -0.47 0.10 -0.01 -0.02 0.01 19 8 0.10 -0.04 -0.10 -0.01 0.00 0.00 0.02 0.01 0.05 20 8 -0.10 -0.04 0.10 -0.01 0.00 0.00 0.02 -0.01 0.05 21 6 0.00 0.12 0.00 0.01 0.00 -0.01 -0.12 0.00 -0.14 22 1 0.00 -0.19 0.00 0.01 0.00 -0.01 0.61 0.00 -0.29 23 1 0.00 -0.16 0.00 0.01 0.00 -0.01 -0.27 0.00 0.65 34 35 36 A A A Frequencies -- 1184.5435 1184.7839 1206.1949 Red. masses -- 1.1409 1.1724 1.8403 Frc consts -- 0.9432 0.9696 1.5775 IR Inten -- 47.0205 0.0018 208.2167 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.01 -0.01 -0.01 0.02 0.00 -0.01 2 6 0.02 0.00 -0.01 -0.04 -0.04 0.05 -0.01 -0.01 0.00 3 6 0.02 0.00 -0.01 0.04 -0.04 -0.05 -0.01 0.01 0.00 4 6 -0.01 -0.02 0.00 -0.01 -0.01 0.01 0.02 0.00 -0.01 5 1 -0.06 0.28 0.19 0.01 -0.06 -0.04 0.02 -0.01 -0.02 6 1 0.02 -0.03 -0.05 0.01 -0.10 -0.05 -0.07 0.27 0.20 7 1 -0.06 -0.28 0.19 -0.01 -0.06 0.04 0.02 0.01 -0.02 8 1 0.02 0.03 -0.05 -0.01 -0.10 0.05 -0.07 -0.27 0.20 9 6 0.03 0.01 -0.01 0.00 0.00 0.00 -0.06 -0.05 0.05 10 1 0.00 0.03 -0.05 0.00 0.00 0.01 -0.31 -0.31 0.18 11 6 0.03 -0.01 -0.01 0.00 0.00 0.00 -0.06 0.05 0.05 12 1 0.00 -0.03 -0.05 0.00 0.00 -0.01 -0.31 0.31 0.18 13 1 0.18 -0.02 -0.37 0.29 -0.05 -0.46 0.10 0.00 -0.18 14 1 0.18 0.02 -0.37 -0.29 -0.05 0.46 0.10 0.00 -0.18 15 6 -0.01 0.02 0.01 -0.02 0.03 0.02 0.00 0.01 0.00 16 1 -0.17 0.38 0.15 -0.16 0.36 0.15 -0.10 0.23 0.09 17 6 -0.01 -0.02 0.01 0.02 0.03 -0.02 0.00 -0.01 0.00 18 1 -0.17 -0.38 0.15 0.16 0.36 -0.15 -0.10 -0.23 0.09 19 8 -0.03 0.00 0.02 0.00 0.00 0.00 0.10 -0.02 -0.08 20 8 -0.03 0.00 0.02 0.00 0.00 0.00 0.10 0.02 -0.08 21 6 0.04 0.00 -0.01 0.00 0.00 0.00 -0.09 0.00 0.06 22 1 -0.05 0.00 0.01 0.00 -0.02 0.00 0.03 0.00 0.03 23 1 0.04 0.00 -0.06 0.00 0.02 0.00 -0.09 0.00 0.09 37 38 39 A A A Frequencies -- 1208.1339 1236.3044 1298.8964 Red. masses -- 1.0528 1.1806 1.0918 Frc consts -- 0.9054 1.0631 1.0852 IR Inten -- 0.0166 22.3014 3.1959 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 -0.01 -0.02 2 6 0.00 0.00 0.00 -0.04 -0.01 -0.02 -0.02 0.00 -0.01 3 6 0.00 0.00 0.00 -0.04 0.01 -0.02 0.02 0.00 0.01 4 6 0.00 0.00 0.00 0.04 0.00 0.00 0.05 -0.01 0.02 5 1 0.00 -0.01 0.00 0.06 -0.22 -0.21 0.07 -0.40 -0.14 6 1 0.00 0.01 0.00 -0.10 0.41 0.33 -0.04 0.51 0.21 7 1 0.00 -0.01 0.00 0.06 0.22 -0.21 -0.07 -0.40 0.14 8 1 0.00 0.01 0.00 -0.10 -0.41 0.33 0.04 0.51 -0.21 9 6 0.00 0.00 0.01 0.01 0.01 -0.03 0.01 0.01 -0.01 10 1 -0.02 -0.03 0.02 0.21 0.15 -0.07 -0.03 -0.05 0.02 11 6 0.00 0.00 -0.01 0.01 -0.01 -0.03 -0.01 0.01 0.01 12 1 0.02 -0.03 -0.02 0.21 -0.15 -0.07 0.03 -0.05 -0.02 13 1 -0.01 0.00 0.01 0.10 0.02 -0.03 0.01 -0.01 -0.04 14 1 0.01 0.00 -0.01 0.10 -0.02 -0.03 -0.01 -0.01 0.04 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 16 1 0.00 -0.01 0.00 -0.05 0.14 0.05 -0.02 0.02 0.00 17 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 18 1 0.00 -0.01 0.00 -0.05 -0.14 0.05 0.02 0.02 0.00 19 8 0.02 0.01 0.02 -0.03 0.01 0.03 0.00 0.00 0.00 20 8 -0.02 0.01 -0.02 -0.03 -0.01 0.03 0.00 0.00 0.00 21 6 0.00 -0.03 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 22 1 0.00 -0.70 0.00 0.02 0.00 -0.02 0.00 0.03 0.00 23 1 0.00 0.71 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1307.2838 1318.7118 1371.3559 Red. masses -- 1.2656 1.9468 1.3132 Frc consts -- 1.2743 1.9947 1.4551 IR Inten -- 0.0002 6.0248 0.8590 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 0.12 0.08 -0.02 0.08 0.06 2 6 0.00 0.00 0.00 0.05 -0.02 -0.10 -0.02 -0.01 0.03 3 6 0.00 0.00 0.00 0.05 0.02 -0.10 0.02 -0.01 -0.03 4 6 0.00 0.00 0.01 -0.01 -0.12 0.08 0.02 0.08 -0.06 5 1 0.01 -0.04 -0.01 0.09 -0.42 -0.34 0.06 -0.36 -0.27 6 1 -0.01 0.05 0.03 0.07 -0.23 -0.17 0.08 -0.24 -0.18 7 1 -0.01 -0.04 0.01 0.09 0.42 -0.34 -0.06 -0.36 0.27 8 1 0.01 0.05 -0.03 0.07 0.23 -0.17 -0.08 -0.24 0.18 9 6 -0.06 -0.06 0.05 0.02 0.03 0.01 0.00 0.00 0.00 10 1 0.38 0.46 -0.23 -0.16 -0.08 0.04 0.00 0.00 0.00 11 6 0.06 -0.06 -0.05 0.02 -0.03 0.01 0.00 0.00 0.00 12 1 -0.38 0.46 0.23 -0.16 0.08 0.04 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.02 0.02 -0.02 -0.17 -0.01 0.28 14 1 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.17 -0.01 -0.28 15 6 0.00 0.00 0.00 -0.05 0.05 0.05 0.02 -0.04 -0.02 16 1 -0.01 0.01 0.00 -0.09 0.14 0.09 -0.11 0.24 0.09 17 6 0.00 0.00 0.00 -0.05 -0.05 0.05 -0.02 -0.04 0.02 18 1 0.01 0.01 0.00 -0.09 -0.14 0.09 0.11 0.24 -0.09 19 8 -0.01 0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 0.01 0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 23 1 0.00 -0.25 0.00 0.01 0.00 -0.03 0.00 -0.03 0.00 43 44 45 A A A Frequencies -- 1403.4386 1453.8210 1464.5510 Red. masses -- 1.5892 2.5662 1.3329 Frc consts -- 1.8442 3.1957 1.6844 IR Inten -- 2.7746 81.0478 4.2217 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.09 0.01 -0.07 0.00 0.00 0.01 0.00 2 6 -0.04 0.04 0.09 0.02 0.05 -0.08 0.00 0.00 0.00 3 6 0.04 0.04 -0.09 0.02 -0.05 -0.08 0.00 0.00 0.00 4 6 -0.03 -0.05 0.09 0.01 0.07 0.00 0.00 0.01 0.00 5 1 -0.01 0.24 0.16 -0.07 0.20 0.11 0.02 -0.05 0.00 6 1 -0.07 0.16 0.11 -0.02 0.24 0.17 -0.02 -0.02 0.01 7 1 0.01 0.24 -0.16 -0.07 -0.20 0.11 -0.02 -0.05 0.00 8 1 0.07 0.16 -0.11 -0.02 -0.24 0.17 0.02 -0.02 -0.01 9 6 0.00 0.00 0.00 0.07 0.21 -0.01 -0.04 -0.03 0.03 10 1 -0.01 0.00 -0.01 -0.39 -0.15 0.17 0.10 0.14 -0.05 11 6 0.00 0.00 0.00 0.07 -0.21 -0.01 0.04 -0.03 -0.03 12 1 0.01 0.00 0.01 -0.39 0.15 0.17 -0.10 0.14 0.05 13 1 -0.21 0.05 0.30 -0.04 -0.03 0.27 0.01 0.00 0.00 14 1 0.21 0.05 -0.30 -0.04 0.03 0.27 -0.01 0.00 0.00 15 6 0.01 -0.06 0.00 -0.03 0.06 0.03 0.00 0.00 0.00 16 1 -0.20 0.39 0.16 0.05 -0.07 0.00 0.00 -0.01 -0.01 17 6 -0.01 -0.06 0.00 -0.03 -0.06 0.03 0.00 0.00 0.00 18 1 0.20 0.39 -0.16 0.05 0.07 0.00 0.00 -0.01 0.01 19 8 0.00 0.00 0.00 -0.02 -0.03 0.00 0.04 0.02 -0.03 20 8 0.00 0.00 0.00 -0.02 0.03 0.00 -0.04 0.02 0.03 21 6 0.00 -0.01 0.00 0.02 0.00 -0.02 0.00 -0.12 0.00 22 1 0.00 0.04 0.00 -0.02 0.00 -0.01 0.00 0.70 0.00 23 1 0.00 0.04 0.00 0.02 0.00 0.01 0.00 0.64 0.00 46 47 48 A A A Frequencies -- 1482.8112 1521.1474 1540.2829 Red. masses -- 1.9114 1.1015 1.2956 Frc consts -- 2.4761 1.5017 1.8111 IR Inten -- 17.0262 1.3330 6.2107 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.01 0.01 0.04 -0.04 -0.01 -0.04 0.05 2 6 -0.09 0.00 0.12 -0.01 -0.01 0.01 0.02 0.02 -0.02 3 6 -0.09 0.00 0.12 0.01 -0.01 -0.01 0.02 -0.02 -0.02 4 6 0.01 -0.03 -0.01 -0.01 0.04 0.04 -0.01 0.04 0.05 5 1 0.01 -0.09 -0.17 0.23 -0.26 0.37 -0.23 0.26 -0.34 6 1 0.06 -0.05 -0.10 -0.36 -0.25 0.21 0.35 0.26 -0.18 7 1 0.01 0.09 -0.17 -0.23 -0.26 -0.37 -0.23 -0.26 -0.34 8 1 0.06 0.05 -0.10 0.36 -0.25 -0.21 0.35 -0.26 -0.18 9 6 0.01 0.07 0.00 0.00 0.00 0.00 -0.01 -0.06 0.01 10 1 -0.11 -0.04 0.06 -0.01 -0.01 0.00 0.06 0.03 -0.05 11 6 0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 0.06 0.01 12 1 -0.11 0.04 0.06 0.01 -0.01 0.00 0.06 -0.03 -0.05 13 1 0.30 0.00 -0.41 -0.02 -0.01 0.02 0.00 -0.02 0.03 14 1 0.30 0.00 -0.41 0.02 -0.01 -0.02 0.00 0.02 0.03 15 6 0.02 0.11 -0.03 -0.02 0.01 0.02 -0.02 0.06 0.02 16 1 0.20 -0.23 -0.18 0.02 -0.06 -0.01 0.03 -0.05 -0.02 17 6 0.02 -0.11 -0.03 0.02 0.01 -0.02 -0.02 -0.06 0.02 18 1 0.20 0.23 -0.18 -0.02 -0.06 0.01 0.03 0.05 -0.02 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 21 6 0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 22 1 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.09 0.00 0.02 23 1 0.00 0.00 0.01 0.00 -0.03 0.00 -0.01 0.00 0.08 49 50 51 A A A Frequencies -- 1559.5854 1583.0466 1601.7122 Red. masses -- 2.9908 1.0960 3.6475 Frc consts -- 4.2860 1.6183 5.5133 IR Inten -- 8.0769 7.1228 1.9659 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.03 0.00 0.01 0.00 0.02 0.00 -0.03 2 6 0.05 0.08 -0.06 0.00 0.00 0.00 -0.14 -0.08 0.17 3 6 0.05 -0.08 -0.06 0.00 0.00 0.00 0.14 -0.08 -0.17 4 6 0.01 0.01 -0.03 0.00 -0.01 0.00 -0.02 0.00 0.03 5 1 0.14 -0.07 0.37 0.03 -0.04 0.03 -0.04 0.01 -0.23 6 1 -0.28 -0.08 0.22 -0.04 -0.03 0.03 0.11 0.06 -0.09 7 1 0.14 0.07 0.37 0.03 0.04 0.03 0.04 0.01 0.23 8 1 -0.28 0.09 0.22 -0.04 0.03 0.03 -0.11 0.07 0.09 9 6 0.00 -0.13 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 10 1 0.09 0.06 -0.14 0.00 0.00 0.01 0.02 0.00 0.01 11 6 0.00 0.13 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 12 1 0.09 -0.06 -0.14 0.00 0.00 0.01 -0.02 0.00 -0.01 13 1 0.06 -0.09 -0.02 0.00 0.00 0.00 -0.14 -0.10 0.25 14 1 0.06 0.09 -0.02 0.00 0.00 0.00 0.14 -0.10 -0.25 15 6 -0.07 0.22 0.05 0.00 0.00 0.00 -0.16 0.12 0.16 16 1 0.15 -0.21 -0.10 0.00 0.00 0.00 0.09 -0.45 -0.04 17 6 -0.07 -0.22 0.05 0.00 0.00 0.00 0.16 0.12 -0.16 18 1 0.15 0.21 -0.10 0.00 0.00 0.00 -0.09 -0.45 0.04 19 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 20 8 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 21 6 -0.01 0.00 0.01 0.06 0.00 -0.06 0.00 0.00 0.00 22 1 0.03 0.00 0.00 -0.70 0.00 0.12 0.00 0.00 0.00 23 1 0.00 0.00 -0.04 -0.09 0.00 0.68 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.4177 3020.9051 3036.3404 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6744 5.8096 IR Inten -- 20.5769 106.6169 72.4744 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.04 0.00 0.00 0.00 -0.02 0.02 -0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 0.02 0.04 0.00 0.00 0.00 -0.02 -0.02 -0.04 5 1 -0.12 -0.04 0.02 0.04 0.01 -0.01 -0.19 -0.07 0.04 6 1 0.46 -0.22 0.47 -0.02 0.01 -0.01 0.45 -0.21 0.45 7 1 0.12 -0.04 -0.02 0.04 -0.01 -0.01 -0.19 0.07 0.04 8 1 -0.46 -0.22 -0.47 -0.02 -0.01 -0.01 0.45 0.21 0.45 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 14 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.03 0.00 -0.06 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.19 0.00 0.82 0.01 0.00 0.05 23 1 0.00 0.00 0.00 -0.52 0.00 -0.11 -0.01 0.00 0.00 55 56 57 A A A Frequencies -- 3061.2220 3069.1123 3087.3800 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1577 6.0495 6.1418 IR Inten -- 86.5396 7.6583 35.9170 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 -0.02 0.01 -0.06 -0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.06 -0.02 -0.01 -0.06 0.02 0.00 5 1 -0.06 -0.02 0.02 0.62 0.25 -0.18 0.60 0.24 -0.18 6 1 0.00 0.00 0.00 0.07 -0.04 0.08 0.12 -0.07 0.14 7 1 -0.06 0.02 0.02 -0.62 0.25 0.18 0.60 -0.24 -0.18 8 1 0.00 0.00 0.00 -0.07 -0.04 -0.08 0.12 0.07 0.14 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 14 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.08 0.00 0.06 0.00 0.00 0.00 0.01 0.00 0.01 22 1 -0.09 0.00 -0.50 0.00 0.00 0.00 -0.02 0.00 -0.09 23 1 -0.84 0.00 -0.15 0.00 0.00 0.00 -0.05 0.00 -0.01 58 59 60 A A A Frequencies -- 3153.4892 3159.2505 3171.8837 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4743 IR Inten -- 4.9197 5.7973 49.5596 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.04 0.00 0.01 0.05 0.00 -0.01 -0.04 0.00 3 6 0.01 -0.04 0.00 0.01 -0.05 0.00 0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.02 0.01 -0.01 -0.03 -0.01 0.01 0.01 0.00 -0.01 6 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 7 1 -0.02 0.01 0.01 -0.03 0.01 0.01 -0.01 0.00 0.01 8 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.05 0.50 -0.04 -0.07 0.63 -0.06 -0.05 0.49 -0.04 14 1 0.05 0.50 0.04 -0.07 -0.63 -0.06 0.05 0.49 0.04 15 6 0.02 0.02 -0.03 0.01 0.01 -0.02 -0.02 -0.02 0.03 16 1 -0.25 -0.25 0.35 -0.15 -0.15 0.21 0.25 0.25 -0.36 17 6 -0.02 0.02 0.03 0.01 -0.01 -0.02 0.02 -0.02 -0.03 18 1 0.25 -0.25 -0.35 -0.15 0.15 0.21 -0.25 0.25 0.36 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3185.8077 3290.9072 3307.6457 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9545 7.0986 IR Inten -- 30.7684 0.0857 1.5879 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.02 -0.04 -0.05 0.02 -0.04 -0.05 10 1 0.00 0.00 0.00 -0.18 0.43 0.53 -0.18 0.43 0.53 11 6 0.00 0.00 0.00 -0.02 -0.04 0.05 0.02 0.04 -0.05 12 1 0.00 0.00 0.00 0.18 0.43 -0.53 -0.18 -0.43 0.53 13 1 0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.861911782.017471902.34550 X 0.99987 0.00000 -0.01599 Y 0.00000 1.00000 0.00003 Z 0.01599 -0.00003 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91006 1.01275 0.94869 1 imaginary frequencies ignored. Zero-point vibrational energy 509190.1 (Joules/Mol) 121.69935 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.76 177.49 194.44 249.00 287.90 (Kelvin) 351.43 400.52 531.86 730.64 776.19 853.07 856.99 1017.78 1072.97 1126.41 1168.28 1201.27 1208.83 1231.09 1260.12 1330.58 1364.94 1383.92 1384.81 1448.96 1456.18 1470.77 1515.94 1541.14 1575.90 1599.13 1666.39 1704.29 1704.64 1735.44 1738.23 1778.76 1868.82 1880.89 1897.33 1973.07 2019.23 2091.72 2107.16 2133.43 2188.59 2216.12 2243.89 2277.65 2304.50 4341.39 4346.40 4368.61 4404.41 4415.76 4442.05 4537.16 4545.45 4563.63 4583.66 4734.88 4758.96 Zero-point correction= 0.193940 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159506 Sum of electronic and zero-point Energies= -500.294729 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329163 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.548 36.599 94.076 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.770 30.638 23.558 Vibration 1 0.604 1.950 3.483 Vibration 2 0.610 1.930 3.047 Vibration 3 0.613 1.918 2.872 Vibration 4 0.627 1.876 2.402 Vibration 5 0.638 1.840 2.132 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.714 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.429074D-73 -73.367468 -168.934838 Total V=0 0.689711D+16 15.838667 36.469880 Vib (Bot) 0.908493D-87 -87.041678 -200.420871 Vib (Bot) 1 0.208350D+01 0.318794 0.734049 Vib (Bot) 2 0.165529D+01 0.218873 0.503974 Vib (Bot) 3 0.150653D+01 0.177979 0.409811 Vib (Bot) 4 0.116328D+01 0.065685 0.151245 Vib (Bot) 5 0.996423D+00 -0.001556 -0.003583 Vib (Bot) 6 0.801193D+00 -0.096263 -0.221653 Vib (Bot) 7 0.691256D+00 -0.160361 -0.369246 Vib (Bot) 8 0.492613D+00 -0.307494 -0.708032 Vib (Bot) 9 0.321389D+00 -0.492969 -1.135104 Vib (Bot) 10 0.293827D+00 -0.531909 -1.224765 Vib (Bot) 11 0.253674D+00 -0.595724 -1.371705 Vib (Bot) 12 0.251811D+00 -0.598925 -1.379076 Vib (V=0) 0.146035D+03 2.164457 4.983846 Vib (V=0) 1 0.264266D+01 0.422041 0.971784 Vib (V=0) 2 0.222915D+01 0.348140 0.801622 Vib (V=0) 3 0.208734D+01 0.319593 0.735890 Vib (V=0) 4 0.176618D+01 0.247036 0.568822 Vib (V=0) 5 0.161484D+01 0.208128 0.479233 Vib (V=0) 6 0.144441D+01 0.159691 0.367701 Vib (V=0) 7 0.135313D+01 0.131340 0.302422 Vib (V=0) 8 0.120190D+01 0.079869 0.183906 Vib (V=0) 9 0.109438D+01 0.039169 0.090190 Vib (V=0) 10 0.107994D+01 0.033401 0.076909 Vib (V=0) 11 0.106067D+01 0.025580 0.058900 Vib (V=0) 12 0.105983D+01 0.025236 0.058108 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640665D+06 5.806631 13.370263 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000470 0.000000020 0.000004033 2 6 -0.000004945 -0.000000538 0.000001106 3 6 0.000003178 -0.000003970 -0.000001576 4 6 -0.000000434 0.000001186 -0.000001487 5 1 0.000000943 -0.000000948 -0.000002373 6 1 -0.000001507 -0.000000269 0.000001334 7 1 -0.000000120 0.000000797 0.000002708 8 1 0.000001450 0.000000505 -0.000000337 9 6 0.000008977 -0.000002880 0.000000831 10 1 0.000000559 -0.000000752 -0.000000772 11 6 -0.000002641 0.000001286 -0.000002369 12 1 0.000001475 -0.000000750 0.000000967 13 1 -0.000001473 -0.000000336 -0.000001604 14 1 0.000001505 -0.000000178 -0.000001257 15 6 -0.000004016 0.000001912 0.000005210 16 1 -0.000000752 -0.000000055 -0.000000675 17 6 0.000004245 0.000000509 -0.000001932 18 1 -0.000000523 0.000000317 -0.000000237 19 8 -0.000001979 -0.000002792 -0.000002509 20 8 -0.000000801 0.000004283 0.000001891 21 6 -0.000003530 0.000001498 0.000000598 22 1 -0.000000408 0.000000553 -0.000001373 23 1 0.000000328 0.000000601 -0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008977 RMS 0.000002230 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004832 RMS 0.000000918 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 --- -0.03189 0.00087 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01688 0.01857 0.02067 0.02137 0.02234 Eigenvalues --- 0.02574 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04650 0.04939 Eigenvalues --- 0.05186 0.05246 0.05743 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11253 Eigenvalues --- 0.11861 0.12445 0.12617 0.15481 0.16307 Eigenvalues --- 0.18369 0.18745 0.23372 0.24269 0.26917 Eigenvalues --- 0.27588 0.29672 0.30155 0.30786 0.32287 Eigenvalues --- 0.32448 0.32888 0.34623 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38194 0.38371 Eigenvalues --- 0.41332 0.41741 0.43946 Eigenvectors required to have negative eigenvalues: R5 R9 D73 D75 D78 1 -0.56541 -0.56534 -0.16959 0.16958 0.14496 D82 D71 D69 R17 D31 1 -0.14494 -0.11839 0.11836 0.11436 -0.11054 Angle between quadratic step and forces= 74.94 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009440 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86317 0.00000 0.00000 0.00000 0.00000 2.86316 R2 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R3 2.07029 0.00000 0.00000 0.00000 0.00000 2.07028 R4 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R5 4.37568 0.00000 0.00000 0.00021 0.00021 4.37589 R6 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R7 2.62030 0.00000 0.00000 0.00000 0.00000 2.62029 R8 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R9 4.37609 0.00000 0.00000 -0.00018 -0.00018 4.37590 R10 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R11 2.62031 0.00000 0.00000 -0.00001 -0.00001 2.62029 R12 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R13 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R14 4.44124 0.00000 0.00000 -0.00008 -0.00008 4.44116 R15 4.44075 0.00000 0.00000 0.00041 0.00041 4.44116 R16 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R17 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R18 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R19 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R20 2.63219 0.00000 0.00000 0.00001 0.00001 2.63220 R21 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R22 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R23 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R24 2.69178 0.00000 0.00000 0.00002 0.00002 2.69179 R25 2.69180 0.00000 0.00000 0.00000 0.00000 2.69179 R26 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R27 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A1 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A2 1.91103 0.00000 0.00000 -0.00004 -0.00004 1.91100 A3 1.87943 0.00000 0.00000 0.00004 0.00004 1.87947 A4 1.94891 0.00000 0.00000 0.00002 0.00002 1.94893 A5 1.90728 0.00000 0.00000 0.00001 0.00001 1.90728 A6 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A7 1.63586 0.00000 0.00000 -0.00007 -0.00007 1.63579 A8 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A9 2.09873 0.00000 0.00000 0.00004 0.00004 2.09878 A10 1.73920 0.00000 0.00000 0.00003 0.00003 1.73924 A11 1.72739 0.00000 0.00000 -0.00005 -0.00005 1.72734 A12 2.08083 0.00000 0.00000 -0.00002 -0.00002 2.08081 A13 1.63566 0.00000 0.00000 0.00012 0.00012 1.63578 A14 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A15 2.09881 0.00000 0.00000 -0.00003 -0.00003 2.09878 A16 1.73932 0.00000 0.00000 -0.00008 -0.00008 1.73924 A17 1.72733 0.00000 0.00000 0.00001 0.00001 1.72733 A18 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A19 1.96751 0.00000 0.00000 0.00001 0.00001 1.96752 A20 1.94893 0.00000 0.00000 0.00000 0.00000 1.94893 A21 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A22 1.91096 0.00000 0.00000 0.00004 0.00004 1.91100 A23 1.87951 0.00000 0.00000 -0.00004 -0.00004 1.87947 A24 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A25 2.15557 0.00000 0.00000 0.00011 0.00011 2.15568 A26 2.15582 0.00000 0.00000 -0.00014 -0.00014 2.15568 A27 1.54419 0.00000 0.00000 -0.00005 -0.00005 1.54414 A28 1.86432 0.00000 0.00000 -0.00002 -0.00002 1.86430 A29 1.86551 0.00000 0.00000 0.00006 0.00006 1.86557 A30 2.21851 0.00000 0.00000 0.00002 0.00002 2.21853 A31 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A32 1.90229 0.00000 0.00000 -0.00001 -0.00001 1.90228 A33 1.86427 0.00000 0.00000 0.00002 0.00002 1.86429 A34 1.54415 0.00000 0.00000 -0.00002 -0.00002 1.54413 A35 1.86557 0.00000 0.00000 0.00001 0.00001 1.86557 A36 2.21855 0.00000 0.00000 -0.00001 -0.00001 2.21853 A37 1.90227 0.00000 0.00000 0.00001 0.00001 1.90228 A38 1.99453 0.00000 0.00000 0.00000 0.00000 1.99452 A39 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A40 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A41 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A42 2.06740 0.00000 0.00000 0.00001 0.00001 2.06741 A43 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A44 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A45 1.86544 0.00000 0.00000 0.00000 0.00000 1.86544 A46 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 A47 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A48 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A49 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A50 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A51 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A52 1.92092 0.00000 0.00000 0.00000 0.00000 1.92092 A53 1.05557 0.00000 0.00000 -0.00004 -0.00004 1.05553 A54 1.82403 0.00000 0.00000 -0.00004 -0.00004 1.82398 A55 1.82386 0.00000 0.00000 0.00012 0.00012 1.82398 D1 -1.22207 0.00000 0.00000 -0.00012 -0.00012 -1.22219 D2 -3.01188 0.00000 0.00000 -0.00012 -0.00012 -3.01200 D3 0.56943 0.00000 0.00000 -0.00022 -0.00022 0.56921 D4 0.95878 0.00000 0.00000 -0.00014 -0.00014 0.95864 D5 -0.83103 0.00000 0.00000 -0.00014 -0.00014 -0.83118 D6 2.75027 0.00000 0.00000 -0.00023 -0.00023 2.75004 D7 2.95596 0.00000 0.00000 -0.00014 -0.00014 2.95582 D8 1.16615 0.00000 0.00000 -0.00015 -0.00015 1.16600 D9 -1.53573 0.00000 0.00000 -0.00024 -0.00024 -1.53597 D10 -0.00028 0.00000 0.00000 0.00027 0.00027 0.00000 D11 2.15966 0.00000 0.00000 0.00033 0.00033 2.15999 D12 -2.08951 0.00000 0.00000 0.00033 0.00033 -2.08919 D13 -2.16032 0.00000 0.00000 0.00032 0.00032 -2.16000 D14 -0.00038 0.00000 0.00000 0.00037 0.00037 0.00000 D15 2.03363 0.00000 0.00000 0.00037 0.00037 2.03401 D16 2.08886 0.00000 0.00000 0.00032 0.00032 2.08918 D17 -2.03439 0.00000 0.00000 0.00037 0.00037 -2.03402 D18 -0.00038 0.00000 0.00000 0.00037 0.00037 0.00000 D19 -1.77110 0.00000 0.00000 -0.00013 -0.00013 -1.77124 D20 0.42049 0.00000 0.00000 -0.00017 -0.00017 0.42032 D21 2.49240 0.00000 0.00000 -0.00016 -0.00016 2.49224 D22 -2.90775 0.00000 0.00000 0.00004 0.00004 -2.90771 D23 1.13270 0.00000 0.00000 0.00004 0.00004 1.13274 D24 -0.90158 0.00000 0.00000 0.00003 0.00003 -0.90154 D25 -0.87107 0.00000 0.00000 0.00005 0.00005 -0.87103 D26 -3.11381 0.00000 0.00000 0.00005 0.00005 -3.11376 D27 1.13510 0.00000 0.00000 0.00004 0.00004 1.13514 D28 1.25619 0.00000 0.00000 0.00002 0.00002 1.25621 D29 -0.98654 0.00000 0.00000 0.00002 0.00002 -0.98652 D30 -3.02082 0.00000 0.00000 0.00001 0.00001 -3.02080 D31 -0.60098 0.00000 0.00000 0.00005 0.00005 -0.60093 D32 2.78341 0.00000 0.00000 0.00009 0.00009 2.78350 D33 1.13888 0.00000 0.00000 -0.00005 -0.00005 1.13883 D34 -1.75991 0.00000 0.00000 -0.00002 -0.00002 -1.75993 D35 2.99635 0.00000 0.00000 -0.00005 -0.00005 2.99630 D36 0.09755 0.00000 0.00000 -0.00002 -0.00002 0.09754 D37 1.22233 0.00000 0.00000 -0.00014 -0.00014 1.22219 D38 -0.95847 0.00000 0.00000 -0.00017 -0.00017 -0.95864 D39 -2.95564 0.00000 0.00000 -0.00017 -0.00017 -2.95581 D40 3.01217 0.00000 0.00000 -0.00017 -0.00017 3.01200 D41 0.83138 0.00000 0.00000 -0.00020 -0.00020 0.83118 D42 -1.16580 0.00000 0.00000 -0.00020 -0.00020 -1.16600 D43 -0.56899 0.00000 0.00000 -0.00021 -0.00021 -0.56920 D44 -2.74979 0.00000 0.00000 -0.00024 -0.00024 -2.75003 D45 1.53622 0.00000 0.00000 -0.00025 -0.00025 1.53598 D46 -1.13279 0.00000 0.00000 0.00005 0.00005 -1.13274 D47 2.90764 0.00000 0.00000 0.00007 0.00007 2.90771 D48 0.90146 0.00000 0.00000 0.00008 0.00008 0.90154 D49 3.11373 0.00000 0.00000 0.00003 0.00003 3.11376 D50 0.87098 0.00000 0.00000 0.00005 0.00005 0.87102 D51 -1.13520 0.00000 0.00000 0.00006 0.00006 -1.13514 D52 0.98647 0.00000 0.00000 0.00005 0.00005 0.98652 D53 -1.25628 0.00000 0.00000 0.00006 0.00006 -1.25622 D54 3.02073 0.00000 0.00000 0.00007 0.00007 3.02080 D55 -2.78350 0.00000 0.00000 0.00000 0.00000 -2.78350 D56 0.60087 0.00000 0.00000 0.00005 0.00005 0.60092 D57 1.76007 0.00000 0.00000 -0.00014 -0.00014 1.75993 D58 -1.13874 0.00000 0.00000 -0.00009 -0.00009 -1.13883 D59 -0.09749 0.00000 0.00000 -0.00005 -0.00005 -0.09753 D60 -2.99630 0.00000 0.00000 0.00001 0.00001 -2.99629 D61 -0.42000 0.00000 0.00000 -0.00031 -0.00031 -0.42031 D62 1.77152 0.00000 0.00000 -0.00028 -0.00028 1.77124 D63 -2.49193 0.00000 0.00000 -0.00030 -0.00030 -2.49223 D64 -0.45446 0.00000 0.00000 0.00003 0.00003 -0.45443 D65 1.26759 0.00000 0.00000 0.00018 0.00018 1.26777 D66 0.45425 0.00000 0.00000 0.00017 0.00017 0.45443 D67 -1.26806 0.00000 0.00000 0.00029 0.00029 -1.26777 D68 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D69 1.76581 0.00000 0.00000 -0.00003 -0.00003 1.76578 D70 -2.00971 0.00000 0.00000 -0.00004 -0.00004 -2.00976 D71 -1.76585 0.00000 0.00000 0.00006 0.00006 -1.76579 D72 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D73 2.50761 0.00000 0.00000 0.00004 0.00004 2.50764 D74 2.00972 0.00000 0.00000 0.00003 0.00003 2.00976 D75 -2.50767 0.00000 0.00000 0.00002 0.00002 -2.50765 D76 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D77 1.91003 0.00000 0.00000 -0.00003 -0.00003 1.91001 D78 -2.69573 0.00000 0.00000 -0.00006 -0.00006 -2.69579 D79 -0.09890 0.00000 0.00000 -0.00003 -0.00003 -0.09893 D80 -1.90999 0.00000 0.00000 -0.00002 -0.00002 -1.91001 D81 0.09891 0.00000 0.00000 0.00002 0.00002 0.09892 D82 2.69580 0.00000 0.00000 0.00000 0.00000 2.69580 D83 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D84 2.90004 0.00000 0.00000 -0.00002 -0.00002 2.90002 D85 -2.90010 0.00000 0.00000 0.00007 0.00007 -2.90002 D86 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D87 0.15835 0.00000 0.00000 0.00004 0.00004 0.15839 D88 -1.92725 0.00000 0.00000 0.00005 0.00005 -1.92720 D89 2.24087 0.00000 0.00000 0.00004 0.00004 2.24092 D90 -0.15836 0.00000 0.00000 -0.00003 -0.00003 -0.15839 D91 1.92724 0.00000 0.00000 -0.00004 -0.00004 1.92720 D92 -2.24088 0.00000 0.00000 -0.00003 -0.00003 -2.24092 D93 0.48231 0.00000 0.00000 0.00001 0.00001 0.48232 D94 1.57647 0.00000 0.00000 -0.00002 -0.00002 1.57646 D95 -1.57647 0.00000 0.00000 0.00001 0.00001 -1.57646 D96 -0.48230 0.00000 0.00000 -0.00001 -0.00001 -0.48232 D97 2.59451 0.00000 0.00000 0.00001 0.00001 2.59452 D98 -2.59451 0.00000 0.00000 -0.00002 -0.00002 -2.59452 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000522 0.001800 YES RMS Displacement 0.000094 0.001200 YES Predicted change in Energy=-2.598833D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5582 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0955 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0989 -DE/DX = 0.0 ! ! R5 R(2,9) 2.3155 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0891 -DE/DX = 0.0 ! ! R7 R(2,17) 1.3866 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5151 -DE/DX = 0.0 ! ! R9 R(3,11) 2.3157 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0891 -DE/DX = 0.0 ! ! R11 R(3,15) 1.3866 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0955 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0989 -DE/DX = 0.0 ! ! R14 R(5,22) 2.3502 -DE/DX = 0.0 ! ! R15 R(7,22) 2.3499 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0773 -DE/DX = 0.0 ! ! R17 R(9,11) 1.3892 -DE/DX = 0.0 ! ! R18 R(9,19) 1.3929 -DE/DX = 0.0 ! ! R19 R(11,12) 1.0773 -DE/DX = 0.0 ! ! R20 R(11,20) 1.3929 -DE/DX = 0.0 ! ! R21 R(15,16) 1.0883 -DE/DX = 0.0 ! ! R22 R(15,17) 1.4078 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0883 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4244 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4244 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0987 -DE/DX = 0.0 ! ! R27 R(21,23) 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,4) 112.7312 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.4941 -DE/DX = 0.0 ! ! A3 A(2,1,6) 107.6832 -DE/DX = 0.0 ! ! A4 A(4,1,5) 111.6644 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.2788 -DE/DX = 0.0 ! ! A6 A(5,1,6) 105.6695 -DE/DX = 0.0 ! ! A7 A(1,2,9) 93.7277 -DE/DX = 0.0 ! ! A8 A(1,2,14) 115.5325 -DE/DX = 0.0 ! ! A9 A(1,2,17) 120.2485 -DE/DX = 0.0 ! ! A10 A(9,2,14) 99.6491 -DE/DX = 0.0 ! ! A11 A(9,2,17) 98.9722 -DE/DX = 0.0 ! ! A12 A(14,2,17) 119.2228 -DE/DX = 0.0 ! ! A13 A(4,3,11) 93.7164 -DE/DX = 0.0 ! ! A14 A(4,3,13) 115.5329 -DE/DX = 0.0 ! ! A15 A(4,3,15) 120.2529 -DE/DX = 0.0 ! ! A16 A(11,3,13) 99.6559 -DE/DX = 0.0 ! ! A17 A(11,3,15) 98.9687 -DE/DX = 0.0 ! ! A18 A(13,3,15) 119.2216 -DE/DX = 0.0 ! ! A19 A(1,4,3) 112.7299 -DE/DX = 0.0 ! ! A20 A(1,4,7) 111.6655 -DE/DX = 0.0 ! ! A21 A(1,4,8) 109.2795 -DE/DX = 0.0 ! ! A22 A(3,4,7) 109.4899 -DE/DX = 0.0 ! ! A23 A(3,4,8) 107.6879 -DE/DX = 0.0 ! ! A24 A(7,4,8) 105.6688 -DE/DX = 0.0 ! ! A25 A(1,5,22) 123.5049 -DE/DX = 0.0 ! ! A26 A(4,7,22) 123.5195 -DE/DX = 0.0 ! ! A27 A(2,9,10) 88.4756 -DE/DX = 0.0 ! ! A28 A(2,9,11) 106.8175 -DE/DX = 0.0 ! ! A29 A(2,9,19) 106.8861 -DE/DX = 0.0 ! ! A30 A(10,9,11) 127.1113 -DE/DX = 0.0 ! ! A31 A(10,9,19) 114.2774 -DE/DX = 0.0 ! ! A32 A(11,9,19) 108.993 -DE/DX = 0.0 ! ! A33 A(3,11,9) 106.8151 -DE/DX = 0.0 ! ! A34 A(3,11,12) 88.4733 -DE/DX = 0.0 ! ! A35 A(3,11,20) 106.889 -DE/DX = 0.0 ! ! A36 A(9,11,12) 127.1134 -DE/DX = 0.0 ! ! A37 A(9,11,20) 108.9919 -DE/DX = 0.0 ! ! A38 A(12,11,20) 114.2779 -DE/DX = 0.0 ! ! A39 A(3,15,16) 120.2855 -DE/DX = 0.0 ! ! A40 A(3,15,17) 118.4544 -DE/DX = 0.0 ! ! A41 A(16,15,17) 119.7792 -DE/DX = 0.0 ! ! A42 A(2,17,15) 118.4535 -DE/DX = 0.0 ! ! A43 A(2,17,18) 120.2863 -DE/DX = 0.0 ! ! A44 A(15,17,18) 119.7791 -DE/DX = 0.0 ! ! A45 A(9,19,21) 106.8821 -DE/DX = 0.0 ! ! A46 A(11,20,21) 106.8825 -DE/DX = 0.0 ! ! A47 A(19,21,20) 107.3904 -DE/DX = 0.0 ! ! A48 A(19,21,22) 109.8869 -DE/DX = 0.0 ! ! A49 A(19,21,23) 109.7874 -DE/DX = 0.0 ! ! A50 A(20,21,22) 109.887 -DE/DX = 0.0 ! ! A51 A(20,21,23) 109.7872 -DE/DX = 0.0 ! ! A52 A(22,21,23) 110.0604 -DE/DX = 0.0 ! ! A53 A(5,22,7) 60.4794 -DE/DX = 0.0 ! ! A54 A(5,22,21) 104.509 -DE/DX = 0.0 ! ! A55 A(7,22,21) 104.4997 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -70.0192 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -172.5679 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 32.6258 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 54.934 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -47.6147 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) 157.579 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) 169.3641 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 66.8155 -DE/DX = 0.0 ! ! D9 D(6,1,2,17) -87.9908 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.016 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 123.7394 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -119.7203 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -123.7771 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) -0.0217 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 116.5186 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 119.6828 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -116.5619 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) -0.0215 -DE/DX = 0.0 ! ! D19 D(2,1,5,22) -101.4768 -DE/DX = 0.0 ! ! D20 D(4,1,5,22) 24.0921 -DE/DX = 0.0 ! ! D21 D(6,1,5,22) 142.8037 -DE/DX = 0.0 ! ! D22 D(1,2,9,10) -166.6019 -DE/DX = 0.0 ! ! D23 D(1,2,9,11) 64.8989 -DE/DX = 0.0 ! ! D24 D(1,2,9,19) -51.6565 -DE/DX = 0.0 ! ! D25 D(14,2,9,10) -49.9087 -DE/DX = 0.0 ! ! D26 D(14,2,9,11) -178.4079 -DE/DX = 0.0 ! ! D27 D(14,2,9,19) 65.0367 -DE/DX = 0.0 ! ! D28 D(17,2,9,10) 71.9746 -DE/DX = 0.0 ! ! D29 D(17,2,9,11) -56.5246 -DE/DX = 0.0 ! ! D30 D(17,2,9,19) -173.08 -DE/DX = 0.0 ! ! D31 D(1,2,17,15) -34.4337 -DE/DX = 0.0 ! ! D32 D(1,2,17,18) 159.4776 -DE/DX = 0.0 ! ! D33 D(9,2,17,15) 65.2533 -DE/DX = 0.0 ! ! D34 D(9,2,17,18) -100.8355 -DE/DX = 0.0 ! ! D35 D(14,2,17,15) 171.6781 -DE/DX = 0.0 ! ! D36 D(14,2,17,18) 5.5894 -DE/DX = 0.0 ! ! D37 D(11,3,4,1) 70.0342 -DE/DX = 0.0 ! ! D38 D(11,3,4,7) -54.9163 -DE/DX = 0.0 ! ! D39 D(11,3,4,8) -169.346 -DE/DX = 0.0 ! ! D40 D(13,3,4,1) 172.5849 -DE/DX = 0.0 ! ! D41 D(13,3,4,7) 47.6344 -DE/DX = 0.0 ! ! D42 D(13,3,4,8) -66.7953 -DE/DX = 0.0 ! ! D43 D(15,3,4,1) -32.6007 -DE/DX = 0.0 ! ! D44 D(15,3,4,7) -157.5512 -DE/DX = 0.0 ! ! D45 D(15,3,4,8) 88.0191 -DE/DX = 0.0 ! ! D46 D(4,3,11,9) -64.9044 -DE/DX = 0.0 ! ! D47 D(4,3,11,12) 166.5956 -DE/DX = 0.0 ! ! D48 D(4,3,11,20) 51.6501 -DE/DX = 0.0 ! ! D49 D(13,3,11,9) 178.4035 -DE/DX = 0.0 ! ! D50 D(13,3,11,12) 49.9034 -DE/DX = 0.0 ! ! D51 D(13,3,11,20) -65.0421 -DE/DX = 0.0 ! ! D52 D(15,3,11,9) 56.5205 -DE/DX = 0.0 ! ! D53 D(15,3,11,12) -71.9795 -DE/DX = 0.0 ! ! D54 D(15,3,11,20) 173.075 -DE/DX = 0.0 ! ! D55 D(4,3,15,16) -159.4828 -DE/DX = 0.0 ! ! D56 D(4,3,15,17) 34.4274 -DE/DX = 0.0 ! ! D57 D(11,3,15,16) 100.8447 -DE/DX = 0.0 ! ! D58 D(11,3,15,17) -65.2451 -DE/DX = 0.0 ! ! D59 D(13,3,15,16) -5.5857 -DE/DX = 0.0 ! ! D60 D(13,3,15,17) -171.6755 -DE/DX = 0.0 ! ! D61 D(1,4,7,22) -24.0643 -DE/DX = 0.0 ! ! D62 D(3,4,7,22) 101.5006 -DE/DX = 0.0 ! ! D63 D(8,4,7,22) -142.7769 -DE/DX = 0.0 ! ! D64 D(1,5,22,7) -26.0385 -DE/DX = 0.0 ! ! D65 D(1,5,22,21) 72.6273 -DE/DX = 0.0 ! ! D66 D(4,7,22,5) 26.0268 -DE/DX = 0.0 ! ! D67 D(4,7,22,21) -72.6547 -DE/DX = 0.0 ! ! D68 D(2,9,11,3) 0.0012 -DE/DX = 0.0 ! ! D69 D(2,9,11,12) 101.1737 -DE/DX = 0.0 ! ! D70 D(2,9,11,20) -115.148 -DE/DX = 0.0 ! ! D71 D(10,9,11,3) -101.1755 -DE/DX = 0.0 ! ! D72 D(10,9,11,12) -0.003 -DE/DX = 0.0 ! ! D73 D(10,9,11,20) 143.6753 -DE/DX = 0.0 ! ! D74 D(19,9,11,3) 115.1487 -DE/DX = 0.0 ! ! D75 D(19,9,11,12) -143.6787 -DE/DX = 0.0 ! ! D76 D(19,9,11,20) -0.0005 -DE/DX = 0.0 ! ! D77 D(2,9,19,21) 109.4369 -DE/DX = 0.0 ! ! D78 D(10,9,19,21) -154.4541 -DE/DX = 0.0 ! ! D79 D(11,9,19,21) -5.6664 -DE/DX = 0.0 ! ! D80 D(3,11,20,21) -109.4344 -DE/DX = 0.0 ! ! D81 D(9,11,20,21) 5.6671 -DE/DX = 0.0 ! ! D82 D(12,11,20,21) 154.4578 -DE/DX = 0.0 ! ! D83 D(3,15,17,2) -0.0011 -DE/DX = 0.0 ! ! D84 D(3,15,17,18) 166.1601 -DE/DX = 0.0 ! ! D85 D(16,15,17,2) -166.1632 -DE/DX = 0.0 ! ! D86 D(16,15,17,18) -0.0021 -DE/DX = 0.0 ! ! D87 D(9,19,21,20) 9.0728 -DE/DX = 0.0 ! ! D88 D(9,19,21,22) -110.423 -DE/DX = 0.0 ! ! D89 D(9,19,21,23) 128.3925 -DE/DX = 0.0 ! ! D90 D(11,20,21,19) -9.0731 -DE/DX = 0.0 ! ! D91 D(11,20,21,22) 110.4226 -DE/DX = 0.0 ! ! D92 D(11,20,21,23) -128.393 -DE/DX = 0.0 ! ! D93 D(19,21,22,5) 27.6342 -DE/DX = 0.0 ! ! D94 D(19,21,22,7) 90.3253 -DE/DX = 0.0 ! ! D95 D(20,21,22,5) -90.3251 -DE/DX = 0.0 ! ! D96 D(20,21,22,7) -27.634 -DE/DX = 0.0 ! ! D97 D(23,21,22,5) 148.6546 -DE/DX = 0.0 ! ! D98 D(23,21,22,7) -148.6543 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-294|Freq|RB3LYP|6-31G(d)|C9H12O2|APS315|28- Feb-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,0.7294372225,-0.7794564611,1.44 02688404|C,1.1761204857,-1.3644459898,0.1159357842|C,1.1760466523,1.36 46100188,0.116860285|C,0.7291824024,0.7787212432,1.4407312166|H,-0.253 3930359,-1.1841391114,1.7057936401|H,1.4190302754,-1.1423888248,2.2150 562613|H,-0.253870695,1.1829433142,1.7061211638|H,1.418361873,1.141430 7181,2.2159887023|C,-0.7397730291,-0.6943785453,-0.9984872826|H,-0.459 8082779,-1.344083002,-1.8108997411|C,-0.7399261773,0.6948424173,-0.998 0572396|H,-0.4600697909,1.3451442803,-1.8100305499|H,1.0737562318,2.44 48088292,0.0231472637|H,1.0738770978,-2.4445884789,0.0215344304|C,2.11 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POSSIBLE FOR A SCIENTIST TO INTERROGATE NATURE FROM A WHOLLY DISINTERESTED VIEWPOINT. EVEN IF HE HAS NO PARTICULAR AXE TO GRIND, HE IS LIKELY TO HAVE A DISTINCTIVE WAY OF VIEWING NATURE. -- JOHN LOSEE Job cpu time: 0 days 0 hours 11 minutes 9.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 28 17:16:51 2018.