Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6392. 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 19-Oct-2017 ****************************************** %chk=H:\RS Transition Structures\Exercise 2\Exo_TS_B3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.36127 0.00006 0.3591 C -0.62822 -0.70047 -0.99625 C -0.62812 0.70037 -0.99631 H -2.21823 0.00004 1.44731 H -0.36787 -1.41673 -1.75216 H -0.36814 1.41647 -1.75251 H -3.40324 0.00012 0.01225 O -1.69722 1.16502 -0.19879 O -1.69738 -1.16501 -0.19881 C 1.09409 -1.35488 0.10139 C 0.70269 -0.77016 1.43451 C 0.70331 0.77083 1.4343 C 1.09414 1.35474 0.10063 C 2.02351 0.70289 -0.70262 C 2.0235 -0.70346 -0.7022 H 0.93456 -2.42872 0.00871 H -0.28901 -1.15959 1.74089 H -0.28779 1.16111 1.74147 H 0.93483 2.42858 0.00742 H 2.61827 1.2477 -1.42884 H 2.61828 -1.24878 -1.42804 H 1.42082 -1.14209 2.195 H 1.42252 1.14239 2.19395 Add virtual bond connecting atoms C10 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C13 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms H17 and H4 Dist= 4.29D+00. Add virtual bond connecting atoms H18 and H4 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0976 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0982 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4524 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4524 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4008 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0734 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.4124 calculate D2E/DX2 analytically ! ! R8 R(2,10) 2.1446 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0734 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.4124 calculate D2E/DX2 analytically ! ! R11 R(3,13) 2.1442 calculate D2E/DX2 analytically ! ! R12 R(4,17) 2.27 calculate D2E/DX2 analytically ! ! R13 R(4,18) 2.2718 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.5074 calculate D2E/DX2 analytically ! ! R15 R(10,15) 1.3907 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.0896 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.541 calculate D2E/DX2 analytically ! ! R18 R(11,17) 1.1086 calculate D2E/DX2 analytically ! ! R19 R(11,22) 1.1101 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.5074 calculate D2E/DX2 analytically ! ! R21 R(12,18) 1.1086 calculate D2E/DX2 analytically ! ! R22 R(12,23) 1.1101 calculate D2E/DX2 analytically ! ! R23 R(13,14) 1.3906 calculate D2E/DX2 analytically ! ! R24 R(13,19) 1.0896 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.4063 calculate D2E/DX2 analytically ! ! R26 R(14,20) 1.0853 calculate D2E/DX2 analytically ! ! R27 R(15,21) 1.0853 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 115.8994 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 108.7406 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 108.74 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 108.2067 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.2056 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 106.672 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 131.8532 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 109.2071 calculate D2E/DX2 analytically ! ! A9 A(3,2,10) 107.7645 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 111.2072 calculate D2E/DX2 analytically ! ! A11 A(5,2,10) 87.8239 calculate D2E/DX2 analytically ! ! A12 A(9,2,10) 102.6266 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 131.8491 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 109.2018 calculate D2E/DX2 analytically ! ! A15 A(2,3,13) 107.7714 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 111.2009 calculate D2E/DX2 analytically ! ! A17 A(6,3,13) 87.8375 calculate D2E/DX2 analytically ! ! A18 A(8,3,13) 102.6339 calculate D2E/DX2 analytically ! ! A19 A(1,4,17) 103.8272 calculate D2E/DX2 analytically ! ! A20 A(1,4,18) 103.8337 calculate D2E/DX2 analytically ! ! A21 A(17,4,18) 61.4561 calculate D2E/DX2 analytically ! ! A22 A(1,8,3) 107.4039 calculate D2E/DX2 analytically ! ! A23 A(1,9,2) 107.4016 calculate D2E/DX2 analytically ! ! A24 A(2,10,11) 97.2242 calculate D2E/DX2 analytically ! ! A25 A(2,10,15) 95.6261 calculate D2E/DX2 analytically ! ! A26 A(2,10,16) 98.0258 calculate D2E/DX2 analytically ! ! A27 A(11,10,15) 120.1892 calculate D2E/DX2 analytically ! ! A28 A(11,10,16) 114.8037 calculate D2E/DX2 analytically ! ! A29 A(15,10,16) 120.6882 calculate D2E/DX2 analytically ! ! A30 A(10,11,12) 112.81 calculate D2E/DX2 analytically ! ! A31 A(10,11,17) 109.9022 calculate D2E/DX2 analytically ! ! A32 A(10,11,22) 107.934 calculate D2E/DX2 analytically ! ! A33 A(12,11,17) 110.59 calculate D2E/DX2 analytically ! ! A34 A(12,11,22) 109.5642 calculate D2E/DX2 analytically ! ! A35 A(17,11,22) 105.763 calculate D2E/DX2 analytically ! ! A36 A(11,12,13) 112.8038 calculate D2E/DX2 analytically ! ! A37 A(11,12,18) 110.589 calculate D2E/DX2 analytically ! ! A38 A(11,12,23) 109.5647 calculate D2E/DX2 analytically ! ! A39 A(13,12,18) 109.9111 calculate D2E/DX2 analytically ! ! A40 A(13,12,23) 107.9261 calculate D2E/DX2 analytically ! ! A41 A(18,12,23) 105.7693 calculate D2E/DX2 analytically ! ! A42 A(3,13,12) 97.2469 calculate D2E/DX2 analytically ! ! A43 A(3,13,14) 95.6382 calculate D2E/DX2 analytically ! ! A44 A(3,13,19) 98.0231 calculate D2E/DX2 analytically ! ! A45 A(12,13,14) 120.1806 calculate D2E/DX2 analytically ! ! A46 A(12,13,19) 114.8051 calculate D2E/DX2 analytically ! ! A47 A(14,13,19) 120.6822 calculate D2E/DX2 analytically ! ! A48 A(13,14,15) 117.9414 calculate D2E/DX2 analytically ! ! A49 A(13,14,20) 121.1596 calculate D2E/DX2 analytically ! ! A50 A(15,14,20) 120.1443 calculate D2E/DX2 analytically ! ! A51 A(10,15,14) 117.9443 calculate D2E/DX2 analytically ! ! A52 A(10,15,21) 121.1535 calculate D2E/DX2 analytically ! ! A53 A(14,15,21) 120.1478 calculate D2E/DX2 analytically ! ! A54 A(4,17,11) 123.0291 calculate D2E/DX2 analytically ! ! A55 A(4,18,12) 122.948 calculate D2E/DX2 analytically ! ! D1 D(7,1,4,17) 148.2613 calculate D2E/DX2 analytically ! ! D2 D(7,1,4,18) -148.2379 calculate D2E/DX2 analytically ! ! D3 D(8,1,4,17) -89.631 calculate D2E/DX2 analytically ! ! D4 D(8,1,4,18) -26.1302 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,17) 26.1553 calculate D2E/DX2 analytically ! ! D6 D(9,1,4,18) 89.6561 calculate D2E/DX2 analytically ! ! D7 D(4,1,8,3) 113.8296 calculate D2E/DX2 analytically ! ! D8 D(7,1,8,3) -119.5046 calculate D2E/DX2 analytically ! ! D9 D(9,1,8,3) -3.2839 calculate D2E/DX2 analytically ! ! D10 D(4,1,9,2) -113.8278 calculate D2E/DX2 analytically ! ! D11 D(7,1,9,2) 119.5074 calculate D2E/DX2 analytically ! ! D12 D(8,1,9,2) 3.286 calculate D2E/DX2 analytically ! ! D13 D(5,2,3,6) 0.0374 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,8) 145.7288 calculate D2E/DX2 analytically ! ! D15 D(5,2,3,13) -103.4878 calculate D2E/DX2 analytically ! ! D16 D(9,2,3,6) -145.6877 calculate D2E/DX2 analytically ! ! D17 D(9,2,3,8) 0.0037 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,13) 110.7872 calculate D2E/DX2 analytically ! ! D19 D(10,2,3,6) 103.5382 calculate D2E/DX2 analytically ! ! D20 D(10,2,3,8) -110.7704 calculate D2E/DX2 analytically ! ! D21 D(10,2,3,13) 0.0131 calculate D2E/DX2 analytically ! ! D22 D(3,2,9,1) -2.0793 calculate D2E/DX2 analytically ! ! D23 D(5,2,9,1) -155.339 calculate D2E/DX2 analytically ! ! D24 D(10,2,9,1) 112.0713 calculate D2E/DX2 analytically ! ! D25 D(3,2,10,11) 63.1838 calculate D2E/DX2 analytically ! ! D26 D(3,2,10,15) -58.2707 calculate D2E/DX2 analytically ! ! D27 D(3,2,10,16) 179.6023 calculate D2E/DX2 analytically ! ! D28 D(5,2,10,11) -163.2681 calculate D2E/DX2 analytically ! ! D29 D(5,2,10,15) 75.2774 calculate D2E/DX2 analytically ! ! D30 D(5,2,10,16) -46.8497 calculate D2E/DX2 analytically ! ! D31 D(9,2,10,11) -52.0166 calculate D2E/DX2 analytically ! ! D32 D(9,2,10,15) -173.4711 calculate D2E/DX2 analytically ! ! D33 D(9,2,10,16) 64.4018 calculate D2E/DX2 analytically ! ! D34 D(2,3,8,1) 2.0735 calculate D2E/DX2 analytically ! ! D35 D(6,3,8,1) 155.3076 calculate D2E/DX2 analytically ! ! D36 D(13,3,8,1) -112.0864 calculate D2E/DX2 analytically ! ! D37 D(2,3,13,12) -63.2013 calculate D2E/DX2 analytically ! ! D38 D(2,3,13,14) 58.2512 calculate D2E/DX2 analytically ! ! D39 D(2,3,13,19) -179.6256 calculate D2E/DX2 analytically ! ! D40 D(6,3,13,12) 163.2478 calculate D2E/DX2 analytically ! ! D41 D(6,3,13,14) -75.2997 calculate D2E/DX2 analytically ! ! D42 D(6,3,13,19) 46.8235 calculate D2E/DX2 analytically ! ! D43 D(8,3,13,12) 51.9994 calculate D2E/DX2 analytically ! ! D44 D(8,3,13,14) 173.4519 calculate D2E/DX2 analytically ! ! D45 D(8,3,13,19) -64.4249 calculate D2E/DX2 analytically ! ! D46 D(1,4,17,11) 69.3042 calculate D2E/DX2 analytically ! ! D47 D(18,4,17,11) -29.116 calculate D2E/DX2 analytically ! ! D48 D(1,4,18,12) -69.283 calculate D2E/DX2 analytically ! ! D49 D(17,4,18,12) 29.1263 calculate D2E/DX2 analytically ! ! D50 D(2,10,11,12) -67.2499 calculate D2E/DX2 analytically ! ! D51 D(2,10,11,17) 56.6683 calculate D2E/DX2 analytically ! ! D52 D(2,10,11,22) 171.556 calculate D2E/DX2 analytically ! ! D53 D(15,10,11,12) 33.5902 calculate D2E/DX2 analytically ! ! D54 D(15,10,11,17) 157.5084 calculate D2E/DX2 analytically ! ! D55 D(15,10,11,22) -87.6039 calculate D2E/DX2 analytically ! ! D56 D(16,10,11,12) -169.5844 calculate D2E/DX2 analytically ! ! D57 D(16,10,11,17) -45.6662 calculate D2E/DX2 analytically ! ! D58 D(16,10,11,22) 69.2216 calculate D2E/DX2 analytically ! ! D59 D(2,10,15,14) 66.4526 calculate D2E/DX2 analytically ! ! D60 D(2,10,15,21) -103.6106 calculate D2E/DX2 analytically ! ! D61 D(11,10,15,14) -35.2889 calculate D2E/DX2 analytically ! ! D62 D(11,10,15,21) 154.6478 calculate D2E/DX2 analytically ! ! D63 D(16,10,15,14) 169.2559 calculate D2E/DX2 analytically ! ! D64 D(16,10,15,21) -0.8073 calculate D2E/DX2 analytically ! ! D65 D(10,11,12,13) 0.0452 calculate D2E/DX2 analytically ! ! D66 D(10,11,12,18) 123.5898 calculate D2E/DX2 analytically ! ! D67 D(10,11,12,23) -120.2042 calculate D2E/DX2 analytically ! ! D68 D(17,11,12,13) -123.493 calculate D2E/DX2 analytically ! ! D69 D(17,11,12,18) 0.0515 calculate D2E/DX2 analytically ! ! D70 D(17,11,12,23) 116.2575 calculate D2E/DX2 analytically ! ! D71 D(22,11,12,13) 120.3084 calculate D2E/DX2 analytically ! ! D72 D(22,11,12,18) -116.147 calculate D2E/DX2 analytically ! ! D73 D(22,11,12,23) 0.059 calculate D2E/DX2 analytically ! ! D74 D(10,11,17,4) -98.6749 calculate D2E/DX2 analytically ! ! D75 D(12,11,17,4) 26.526 calculate D2E/DX2 analytically ! ! D76 D(22,11,17,4) 145.0635 calculate D2E/DX2 analytically ! ! D77 D(11,12,13,3) 67.2032 calculate D2E/DX2 analytically ! ! D78 D(11,12,13,14) -33.6632 calculate D2E/DX2 analytically ! ! D79 D(11,12,13,19) 169.5464 calculate D2E/DX2 analytically ! ! D80 D(18,12,13,3) -56.7159 calculate D2E/DX2 analytically ! ! D81 D(18,12,13,14) -157.5823 calculate D2E/DX2 analytically ! ! D82 D(18,12,13,19) 45.6273 calculate D2E/DX2 analytically ! ! D83 D(23,12,13,3) -171.6114 calculate D2E/DX2 analytically ! ! D84 D(23,12,13,14) 87.5222 calculate D2E/DX2 analytically ! ! D85 D(23,12,13,19) -69.2682 calculate D2E/DX2 analytically ! ! D86 D(11,12,18,4) -26.561 calculate D2E/DX2 analytically ! ! D87 D(13,12,18,4) 98.6376 calculate D2E/DX2 analytically ! ! D88 D(23,12,18,4) -145.1023 calculate D2E/DX2 analytically ! ! D89 D(3,13,14,15) -66.4635 calculate D2E/DX2 analytically ! ! D90 D(3,13,14,20) 103.5972 calculate D2E/DX2 analytically ! ! D91 D(12,13,14,15) 35.3103 calculate D2E/DX2 analytically ! ! D92 D(12,13,14,20) -154.6289 calculate D2E/DX2 analytically ! ! D93 D(19,13,14,15) -169.2699 calculate D2E/DX2 analytically ! ! D94 D(19,13,14,20) 0.7909 calculate D2E/DX2 analytically ! ! D95 D(13,14,15,10) 0.0025 calculate D2E/DX2 analytically ! ! D96 D(13,14,15,21) 170.1696 calculate D2E/DX2 analytically ! ! D97 D(20,14,15,10) -170.1632 calculate D2E/DX2 analytically ! ! D98 D(20,14,15,21) 0.0039 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361265 0.000058 0.359098 2 6 0 -0.628218 -0.700473 -0.996246 3 6 0 -0.628116 0.700366 -0.996306 4 1 0 -2.218230 0.000039 1.447307 5 1 0 -0.367869 -1.416729 -1.752158 6 1 0 -0.368136 1.416473 -1.752508 7 1 0 -3.403242 0.000123 0.012249 8 8 0 -1.697221 1.165016 -0.198794 9 8 0 -1.697383 -1.165010 -0.198807 10 6 0 1.094085 -1.354884 0.101389 11 6 0 0.702693 -0.770161 1.434507 12 6 0 0.703308 0.770828 1.434300 13 6 0 1.094140 1.354743 0.100629 14 6 0 2.023513 0.702886 -0.702616 15 6 0 2.023497 -0.703456 -0.702196 16 1 0 0.934560 -2.428722 0.008705 17 1 0 -0.289005 -1.159594 1.740889 18 1 0 -0.287791 1.161109 1.741465 19 1 0 0.934833 2.428579 0.007421 20 1 0 2.618274 1.247699 -1.428843 21 1 0 2.618278 -1.248778 -1.428036 22 1 0 1.420821 -1.142085 2.194998 23 1 0 1.422516 1.142394 2.193952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.308929 0.000000 3 C 2.308973 1.400839 0.000000 4 H 1.097569 2.998301 2.998360 0.000000 5 H 3.230838 1.073409 2.262992 3.958237 0.000000 6 H 3.230739 2.262970 1.073425 3.958276 2.833202 7 H 1.098190 3.034577 3.034608 1.861087 3.786039 8 O 1.452352 2.293196 1.412413 2.082851 3.293254 9 O 1.452371 1.412380 2.293243 2.082862 2.060065 10 C 3.720447 2.144617 2.897406 3.823446 2.361519 11 C 3.337301 2.772136 3.137253 3.020788 3.423301 12 C 3.337927 3.137713 2.772273 3.021534 4.010778 13 C 3.720457 2.897165 2.144211 3.823684 3.640240 14 C 4.565904 3.014517 2.667845 4.807135 3.363482 15 C 4.565897 2.667971 3.014676 4.807028 2.707362 16 H 4.109040 2.537528 3.639120 4.231848 2.412693 17 H 2.747435 2.796027 3.326663 2.269989 3.503386 18 H 2.749231 3.328129 2.797051 2.271829 4.342472 19 H 4.109216 3.638879 2.537124 4.232362 4.424878 20 H 5.435913 3.810804 3.320498 5.763737 4.015067 21 H 5.435926 3.320665 3.811119 5.763588 3.008378 22 H 4.356512 3.818065 4.216300 3.886667 4.342221 23 H 4.357593 4.216519 3.818144 3.888121 5.032531 6 7 8 9 10 6 H 0.000000 7 H 3.785800 0.000000 8 O 2.060030 2.076541 0.000000 9 O 3.293165 2.076544 2.330026 0.000000 10 C 3.640803 4.697865 3.772452 2.813976 0.000000 11 C 4.010624 4.413033 3.488864 2.929844 1.507412 12 C 3.423535 4.413612 2.930003 3.489674 2.539293 13 C 2.361393 4.697792 2.813778 3.772455 2.709627 14 C 2.707668 5.518567 3.783023 4.193796 2.396806 15 C 3.364099 5.518600 4.193846 3.783039 1.390652 16 H 4.425428 4.971501 4.459179 2.926970 1.089572 17 H 4.341222 3.745879 3.339050 2.397077 2.153842 18 H 3.504214 3.747547 2.398148 3.341023 3.306002 19 H 2.412351 4.971551 2.926914 4.459257 3.787979 20 H 3.008636 6.315999 4.488135 5.095002 3.382041 21 H 4.015908 6.316081 5.095191 4.488090 2.161843 22 H 5.032831 5.416698 4.557976 3.931161 2.129610 23 H 4.342361 5.417799 3.931730 4.558857 3.274612 11 12 13 14 15 11 C 0.000000 12 C 1.540989 0.000000 13 C 2.539228 1.507443 0.000000 14 C 2.912341 2.512761 1.390631 0.000000 15 C 2.512861 2.912220 2.396751 1.406342 0.000000 16 H 2.199431 3.510402 3.787944 3.390983 2.160488 17 H 1.108600 2.192079 3.305364 3.845424 3.394759 18 H 2.192051 1.108579 2.153966 3.394941 3.845794 19 H 3.510328 2.199483 1.089583 2.160415 3.390927 20 H 3.992491 3.477368 2.161881 1.085342 2.165359 21 H 3.477455 3.992353 3.382031 2.165403 1.085350 22 H 1.110127 2.180074 3.275248 3.487596 2.991546 23 H 2.180085 1.110132 2.129536 2.990731 3.486548 16 17 18 19 20 16 H 0.000000 17 H 2.471489 0.000000 18 H 4.169351 2.320703 0.000000 19 H 4.857301 4.168654 2.471477 0.000000 20 H 4.291562 4.928948 4.301577 2.508247 0.000000 21 H 2.508266 4.301434 4.929354 4.291559 2.496477 22 H 2.582975 1.769188 2.903403 4.215604 4.503020 23 H 4.215006 2.904087 1.769250 2.583220 3.816487 21 22 23 21 H 0.000000 22 H 3.817285 0.000000 23 H 4.501816 2.284480 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.361265 -0.000059 0.359098 2 6 0 0.628218 0.700473 -0.996246 3 6 0 0.628116 -0.700366 -0.996306 4 1 0 2.218230 -0.000039 1.447307 5 1 0 0.367869 1.416729 -1.752158 6 1 0 0.368136 -1.416473 -1.752508 7 1 0 3.403242 -0.000124 0.012249 8 8 0 1.697221 -1.165016 -0.198794 9 8 0 1.697383 1.165010 -0.198807 10 6 0 -1.094085 1.354884 0.101389 11 6 0 -0.702693 0.770161 1.434507 12 6 0 -0.703308 -0.770828 1.434300 13 6 0 -1.094140 -1.354743 0.100629 14 6 0 -2.023513 -0.702886 -0.702616 15 6 0 -2.023497 0.703456 -0.702196 16 1 0 -0.934560 2.428722 0.008705 17 1 0 0.289005 1.159594 1.740889 18 1 0 0.287791 -1.161109 1.741465 19 1 0 -0.934834 -2.428579 0.007421 20 1 0 -2.618274 -1.247698 -1.428843 21 1 0 -2.618278 1.248779 -1.428036 22 1 0 -1.420821 1.142085 2.194998 23 1 0 -1.422516 -1.142394 2.193952 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000837 1.0978494 1.0232127 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 4.462144154100 -0.000110556765 0.678597174458 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 4.462144154100 -0.000110556765 0.678597174458 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 4.462144154100 -0.000110556765 0.678597174458 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 4.462144154100 -0.000110556765 0.678597174458 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.187160217636 1.323701846199 -1.882631801392 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 1.187160217636 1.323701846199 -1.882631801392 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 1.187160217636 1.323701846199 -1.882631801392 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.187160217636 1.323701846199 -1.882631801392 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.186966927747 -1.323500220027 -1.882745184960 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.186966927747 -1.323500220027 -1.882745184960 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.186966927747 -1.323500220027 -1.882745184960 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.186966927747 -1.323500220027 -1.882745184960 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 4.191847176690 -0.000074597053 2.735014159799 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 4.191847176690 -0.000074597053 2.735014159799 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 0.695172183657 2.677229627190 -3.311098461954 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 0.695172183657 2.677229627190 -3.311098461954 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 0.695675652785 -2.676746232056 -3.311759866100 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 0.695675652785 -2.676746232056 -3.311759866100 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 6.431195320841 -0.000233789009 0.023147554992 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 6.431195320841 -0.000233789009 0.023147554992 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 3.207282406653 -2.201561878133 -0.375665917270 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 O8 Shell 22 SP 3 bf 55 - 58 3.207282406653 -2.201561878133 -0.375665917270 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 O8 Shell 23 SP 1 bf 59 - 62 3.207282406653 -2.201561878133 -0.375665917270 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 3.207282406653 -2.201561878133 -0.375665917270 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 3.207589436852 2.201549144307 -0.375690483710 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 O9 Shell 26 SP 3 bf 70 - 73 3.207589436852 2.201549144307 -0.375690483710 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 O9 Shell 27 SP 1 bf 74 - 77 3.207589436852 2.201549144307 -0.375690483710 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 3.207589436852 2.201549144307 -0.375690483710 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -2.067520518964 2.560360075789 0.191597742478 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 C10 Shell 30 SP 3 bf 85 - 88 -2.067520518964 2.560360075789 0.191597742478 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 C10 Shell 31 SP 1 bf 89 - 92 -2.067520518964 2.560360075789 0.191597742478 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -2.067520518964 2.560360075789 0.191597742478 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -1.327897052854 1.455393591923 2.710825665298 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 34 SP 3 bf 100 - 103 -1.327897052854 1.455393591923 2.710825665298 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 35 SP 1 bf 104 - 107 -1.327897052854 1.455393591923 2.710825665298 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -1.327897052854 1.455393591923 2.710825665298 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 -1.329059826056 -1.456653591630 2.710434491989 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 C12 Shell 38 SP 3 bf 115 - 118 -1.329059826056 -1.456653591630 2.710434491989 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 C12 Shell 39 SP 1 bf 119 - 122 -1.329059826056 -1.456653591630 2.710434491989 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 -1.329059826056 -1.456653591630 2.710434491989 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 -2.067625494206 -2.560092876463 0.190161550617 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 42 SP 3 bf 130 - 133 -2.067625494206 -2.560092876463 0.190161550617 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 43 SP 1 bf 134 - 137 -2.067625494206 -2.560092876463 0.190161550617 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 -2.067625494206 -2.560092876463 0.190161550617 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 -3.823885689238 -1.328261311845 -1.327751516993 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 46 SP 3 bf 145 - 148 -3.823885689238 -1.328261311845 -1.327751516993 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 47 SP 1 bf 149 - 152 -3.823885689238 -1.328261311845 -1.327751516993 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 -3.823885689238 -1.328261311845 -1.327751516993 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 -3.823854913684 1.329339917324 -1.326957832017 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 50 SP 3 bf 160 - 163 -3.823854913684 1.329339917324 -1.326957832017 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 51 SP 1 bf 164 - 167 -3.823854913684 1.329339917324 -1.326957832017 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 -3.823854913684 1.329339917324 -1.326957832017 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 -1.766061545338 4.589619745628 0.016450365577 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 -1.766061545338 4.589619745628 0.016450365577 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 0.546140723191 2.191314928289 3.289803737344 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 0.546140723191 2.191314928289 3.289803737344 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 0.543845704680 -2.194178177011 3.290892219596 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 0.543845704680 -2.194178177011 3.290892219596 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 -1.766579305431 -4.589348889258 0.014023957223 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 -1.766579305431 -4.589348889258 0.014023957223 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -4.947821302928 -2.357808447135 -2.700121657300 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 -4.947821302928 -2.357808447135 -2.700121657300 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 -4.947827903363 2.359849379915 -2.698596648311 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 -4.947827903363 2.359849379915 -2.698596648311 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -2.684962158418 2.158228369880 4.147945381822 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 -2.684962158418 2.158228369880 4.147945381822 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -2.688166121292 -2.158811295797 4.145968728287 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 -2.688166121292 -2.158811295797 4.145968728287 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 660.4988564797 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) = -500.481859457 A.U. after 15 cycles NFock= 15 Conv=0.36D-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= 1.56D-01 2.25D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 3.26D-02 4.28D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 5.01D-04 3.08D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.21D-06 2.92D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.57D-09 1.06D-05. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-12 2.65D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.25D-15 7.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 385 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 -- -19.17044 -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 -0.64131 -0.61238 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52755 -0.51146 -0.49356 -0.47095 Alpha occ. eigenvalues -- -0.44315 -0.44292 -0.43499 -0.40648 -0.39957 Alpha occ. eigenvalues -- -0.38839 -0.38587 -0.37218 -0.35579 -0.34715 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31365 -0.27944 -0.20260 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00074 0.01775 0.08054 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 0.19230 Alpha virt. eigenvalues -- 0.20308 0.22879 0.23537 0.24294 0.25296 Alpha virt. eigenvalues -- 0.30959 0.31386 0.32789 0.35849 0.43747 Alpha virt. eigenvalues -- 0.47155 0.47591 0.49325 0.51331 0.52269 Alpha virt. eigenvalues -- 0.54236 0.54442 0.55283 0.56182 0.57467 Alpha virt. eigenvalues -- 0.60550 0.61900 0.63678 0.64622 0.67782 Alpha virt. eigenvalues -- 0.68827 0.70862 0.72264 0.74506 0.77137 Alpha virt. eigenvalues -- 0.77858 0.80107 0.80766 0.81616 0.83404 Alpha virt. eigenvalues -- 0.85086 0.85169 0.85699 0.88176 0.88272 Alpha virt. eigenvalues -- 0.88865 0.89391 0.89602 0.91402 0.92471 Alpha virt. eigenvalues -- 0.94192 0.95262 1.00792 1.01480 1.02674 Alpha virt. eigenvalues -- 1.03803 1.09772 1.09871 1.12962 1.18743 Alpha virt. eigenvalues -- 1.18869 1.22328 1.23678 1.28180 1.29233 Alpha virt. eigenvalues -- 1.37841 1.37969 1.42830 1.44450 1.45099 Alpha virt. eigenvalues -- 1.48259 1.50282 1.51875 1.53107 1.62211 Alpha virt. eigenvalues -- 1.64715 1.66555 1.71390 1.73665 1.77200 Alpha virt. eigenvalues -- 1.77558 1.79563 1.85592 1.86277 1.89941 Alpha virt. eigenvalues -- 1.91561 1.93145 1.96923 1.98781 1.99396 Alpha virt. eigenvalues -- 2.00540 2.02756 2.03242 2.05748 2.10420 Alpha virt. eigenvalues -- 2.12865 2.15879 2.16380 2.21807 2.24013 Alpha virt. eigenvalues -- 2.25828 2.27021 2.30437 2.31428 2.32078 Alpha virt. eigenvalues -- 2.38541 2.40982 2.41150 2.44512 2.45771 Alpha virt. eigenvalues -- 2.48411 2.52545 2.54765 2.59563 2.62922 Alpha virt. eigenvalues -- 2.67330 2.69129 2.69858 2.70416 2.73702 Alpha virt. eigenvalues -- 2.75654 2.83400 2.84923 2.85996 2.94539 Alpha virt. eigenvalues -- 3.11853 3.14239 4.01455 4.14539 4.14963 Alpha virt. eigenvalues -- 4.25174 4.27632 4.37386 4.41240 4.46802 Alpha virt. eigenvalues -- 4.51209 4.67794 4.94104 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17044 -19.17042 -10.29325 -10.24124 -10.24071 1 1 C 1S 0.00001 0.00002 0.99307 0.00001 0.00000 2 2S 0.00017 0.00020 0.04855 -0.00060 0.00000 3 2PX -0.00011 -0.00013 -0.00076 -0.00005 0.00000 4 2PY 0.00030 -0.00025 0.00000 0.00000 -0.00013 5 2PZ -0.00011 -0.00013 -0.00052 -0.00005 0.00000 6 3S -0.00178 -0.00213 -0.01409 0.00255 0.00001 7 3PX 0.00032 0.00038 0.00091 -0.00117 0.00000 8 3PY -0.00080 0.00067 0.00000 0.00000 -0.00010 9 3PZ 0.00030 0.00036 0.00027 -0.00089 0.00000 10 4XX 0.00009 0.00010 -0.00870 0.00008 0.00000 11 4YY 0.00028 0.00033 -0.00878 -0.00001 0.00000 12 4ZZ 0.00007 0.00009 -0.00871 -0.00004 0.00000 13 4XY -0.00014 0.00011 0.00000 0.00000 0.00000 14 4XZ 0.00007 0.00009 -0.00003 0.00022 0.00000 15 4YZ -0.00013 0.00011 0.00000 0.00000 -0.00002 16 2 C 1S 0.00001 0.00000 -0.00014 0.69956 0.70497 17 2S 0.00025 0.00010 -0.00042 0.03457 0.03605 18 2PX 0.00026 -0.00002 0.00001 0.00033 0.00027 19 2PY 0.00015 0.00003 0.00013 0.00018 -0.00017 20 2PZ 0.00019 0.00000 0.00001 0.00059 0.00072 21 3S -0.00216 -0.00003 0.00098 -0.00787 -0.02204 22 3PX -0.00101 0.00029 0.00065 0.00011 -0.00052 23 3PY -0.00071 -0.00007 -0.00051 -0.00068 0.00572 24 3PZ -0.00086 0.00029 0.00076 -0.00111 -0.00435 25 4XX 0.00014 -0.00002 0.00006 -0.00634 -0.00609 26 4YY 0.00010 -0.00009 -0.00004 -0.00636 -0.00574 27 4ZZ 0.00007 -0.00002 -0.00005 -0.00629 -0.00598 28 4XY 0.00009 0.00003 -0.00004 0.00008 -0.00006 29 4XZ 0.00009 -0.00001 0.00016 0.00016 0.00012 30 4YZ 0.00007 0.00003 0.00000 -0.00011 -0.00002 31 3 C 1S 0.00000 0.00001 -0.00014 0.70459 -0.69994 32 2S 0.00005 0.00026 -0.00042 0.03483 -0.03580 33 2PX -0.00006 0.00025 0.00001 0.00033 -0.00027 34 2PY 0.00000 -0.00015 -0.00013 -0.00018 -0.00017 35 2PZ -0.00003 0.00019 0.00001 0.00059 -0.00072 36 3S 0.00034 -0.00213 0.00097 -0.00803 0.02199 37 3PX 0.00046 -0.00094 0.00065 0.00011 0.00052 38 3PY -0.00005 0.00071 0.00051 0.00064 0.00572 39 3PZ 0.00043 -0.00080 0.00075 -0.00114 0.00434 40 4XX -0.00004 0.00014 0.00006 -0.00638 0.00604 41 4YY -0.00011 0.00009 -0.00004 -0.00640 0.00569 42 4ZZ -0.00003 0.00006 -0.00005 -0.00633 0.00594 43 4XY -0.00001 -0.00009 0.00004 -0.00008 -0.00006 44 4XZ -0.00003 0.00009 0.00016 0.00016 -0.00012 45 4YZ -0.00002 -0.00008 0.00000 0.00011 -0.00002 46 4 H 1S 0.00008 0.00009 -0.00008 -0.00011 0.00000 47 2S 0.00014 0.00017 0.00274 0.00000 0.00000 48 5 H 1S 0.00011 0.00006 0.00006 -0.00022 -0.00016 49 2S 0.00007 0.00010 0.00033 0.00145 0.00018 50 6 H 1S 0.00004 0.00012 0.00006 -0.00022 0.00016 51 2S 0.00008 0.00008 0.00033 0.00146 -0.00017 52 7 H 1S 0.00011 0.00013 -0.00018 -0.00010 0.00000 53 2S 0.00007 0.00009 0.00246 0.00002 0.00000 54 8 O 1S -0.08700 0.98889 -0.00008 -0.00005 0.00016 55 2S -0.00219 0.02562 -0.00007 -0.00003 0.00050 56 2PX 0.00002 -0.00020 -0.00008 0.00008 -0.00004 57 2PY -0.00009 0.00086 0.00000 0.00003 0.00003 58 2PZ 0.00003 -0.00014 -0.00006 0.00006 -0.00002 59 3S -0.00132 0.01299 0.00167 0.00071 -0.00466 60 3PX 0.00013 -0.00038 0.00058 -0.00050 0.00092 61 3PY 0.00005 0.00037 -0.00011 -0.00052 -0.00057 62 3PZ 0.00002 -0.00014 0.00044 -0.00018 0.00017 63 4XX 0.00075 -0.00818 -0.00017 -0.00020 0.00037 64 4YY 0.00070 -0.00827 -0.00050 -0.00007 0.00044 65 4ZZ 0.00075 -0.00818 -0.00007 -0.00015 0.00042 66 4XY 0.00001 -0.00001 -0.00018 0.00006 -0.00013 67 4XZ -0.00002 -0.00005 -0.00018 -0.00029 0.00034 68 4YZ 0.00000 -0.00001 -0.00016 0.00007 -0.00012 69 9 O 1S 0.98889 0.08702 -0.00008 -0.00005 -0.00016 70 2S 0.02561 0.00232 -0.00007 -0.00002 -0.00050 71 2PX -0.00020 -0.00002 -0.00008 0.00008 0.00004 72 2PY -0.00086 -0.00006 0.00000 -0.00003 0.00003 73 2PZ -0.00014 0.00001 -0.00006 0.00006 0.00002 74 3S 0.01302 0.00097 0.00167 0.00068 0.00466 75 3PX -0.00040 0.00007 0.00058 -0.00050 -0.00093 76 3PY -0.00036 -0.00012 0.00011 0.00053 -0.00056 77 3PZ -0.00014 0.00000 0.00044 -0.00018 -0.00017 78 4XX -0.00818 -0.00069 -0.00017 -0.00020 -0.00038 79 4YY -0.00826 -0.00076 -0.00050 -0.00006 -0.00044 80 4ZZ -0.00818 -0.00069 -0.00007 -0.00015 -0.00042 81 4XY 0.00002 -0.00001 0.00018 -0.00006 -0.00013 82 4XZ -0.00004 -0.00003 -0.00018 -0.00029 -0.00034 83 4YZ 0.00001 0.00000 0.00016 -0.00007 -0.00012 84 10 C 1S -0.00002 0.00000 0.00006 -0.00006 -0.00021 85 2S -0.00015 0.00002 0.00018 -0.00046 -0.00109 86 2PX 0.00005 0.00002 0.00003 -0.00004 0.00002 87 2PY 0.00000 0.00001 -0.00006 0.00007 0.00013 88 2PZ 0.00002 0.00001 0.00002 -0.00005 -0.00017 89 3S 0.00135 -0.00039 -0.00118 0.00185 0.00515 90 3PX -0.00023 -0.00012 -0.00025 0.00102 0.00111 91 3PY -0.00062 0.00019 0.00082 -0.00044 -0.00184 92 3PZ -0.00030 -0.00019 -0.00040 -0.00010 -0.00005 93 4XX 0.00004 0.00000 0.00005 -0.00003 -0.00008 94 4YY 0.00000 0.00000 0.00004 -0.00019 -0.00029 95 4ZZ 0.00001 0.00001 0.00006 -0.00012 -0.00021 96 4XY 0.00002 0.00001 0.00003 -0.00008 -0.00014 97 4XZ 0.00002 -0.00001 -0.00004 -0.00010 -0.00015 98 4YZ 0.00001 0.00001 0.00002 0.00003 0.00007 99 11 C 1S 0.00001 -0.00002 -0.00004 -0.00011 -0.00015 100 2S 0.00003 -0.00008 -0.00010 -0.00016 -0.00035 101 2PX 0.00004 -0.00002 -0.00009 -0.00013 -0.00014 102 2PY 0.00000 0.00001 0.00007 0.00005 -0.00002 103 2PZ -0.00006 0.00000 0.00002 0.00021 0.00029 104 3S -0.00028 0.00070 0.00078 -0.00015 0.00023 105 3PX 0.00003 0.00012 0.00010 0.00061 0.00159 106 3PY 0.00036 -0.00014 -0.00001 -0.00020 -0.00098 107 3PZ 0.00053 -0.00029 -0.00057 -0.00027 -0.00039 108 4XX 0.00004 -0.00002 -0.00006 -0.00007 -0.00012 109 4YY 0.00001 -0.00001 -0.00005 -0.00011 -0.00012 110 4ZZ 0.00000 -0.00002 -0.00001 -0.00011 -0.00017 111 4XY 0.00000 -0.00001 0.00003 0.00001 -0.00006 112 4XZ -0.00003 0.00001 0.00003 -0.00001 0.00000 113 4YZ -0.00001 0.00001 -0.00002 -0.00004 0.00004 114 12 C 1S -0.00002 0.00001 -0.00004 -0.00011 0.00015 115 2S -0.00009 0.00001 -0.00010 -0.00016 0.00035 116 2PX -0.00003 0.00004 -0.00009 -0.00013 0.00014 117 2PY -0.00001 0.00000 -0.00007 -0.00005 -0.00002 118 2PZ 0.00001 -0.00006 0.00002 0.00021 -0.00029 119 3S 0.00073 -0.00015 0.00078 -0.00016 -0.00023 120 3PX 0.00011 0.00005 0.00010 0.00062 -0.00159 121 3PY 0.00020 -0.00033 0.00001 0.00020 -0.00098 122 3PZ -0.00037 0.00047 -0.00057 -0.00026 0.00039 123 4XX -0.00003 0.00003 -0.00006 -0.00007 0.00011 124 4YY -0.00001 0.00001 -0.00005 -0.00011 0.00012 125 4ZZ -0.00002 0.00000 -0.00001 -0.00011 0.00017 126 4XY 0.00001 0.00000 -0.00003 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0.67725 164 3S 0.50064 165 3PX 0.30129 166 3PY 0.20193 167 3PZ 0.31653 168 4XX -0.00998 169 4YY 0.00140 170 4ZZ -0.00733 171 4XY 0.00900 172 4XZ 0.00562 173 4YZ 0.00981 174 16 H 1S 0.53364 175 2S 0.33920 176 17 H 1S 0.52756 177 2S 0.32788 178 18 H 1S 0.52756 179 2S 0.32789 180 19 H 1S 0.53365 181 2S 0.33920 182 20 H 1S 0.53332 183 2S 0.35120 184 21 H 1S 0.53332 185 2S 0.35120 186 22 H 1S 0.52593 187 2S 0.33048 188 23 H 1S 0.52593 189 2S 0.33047 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.680543 -0.052113 -0.052133 0.357222 0.005573 0.005571 2 C -0.052113 4.956501 0.452956 0.005197 0.382444 -0.039908 3 C -0.052133 0.452956 4.956479 0.005199 -0.039910 0.382455 4 H 0.357222 0.005197 0.005199 0.641534 -0.000368 -0.000368 5 H 0.005573 0.382444 -0.039910 -0.000368 0.551240 -0.001044 6 H 0.005571 -0.039908 0.382455 -0.000368 -0.001044 0.551277 7 H 0.364835 0.003055 0.003052 -0.062048 0.000111 0.000111 8 O 0.246449 -0.032246 0.209157 -0.047742 0.002416 -0.037960 9 O 0.246427 0.209176 -0.032244 -0.047745 -0.037954 0.002414 10 C 0.000314 0.159121 -0.011959 0.000909 -0.031318 0.001796 11 C -0.000423 -0.009641 -0.018637 0.000558 0.001366 0.000292 12 C -0.000418 -0.018648 -0.009674 0.000551 0.000292 0.001369 13 C 0.000315 -0.011951 0.159182 0.000909 0.001796 -0.031344 14 C -0.000148 -0.033013 -0.034471 -0.000070 0.002522 -0.006346 15 C -0.000148 -0.034431 -0.032986 -0.000070 -0.006343 0.002518 16 H -0.000094 -0.014277 0.001869 0.000011 -0.001370 -0.000049 17 H -0.000783 -0.012476 0.001401 -0.001638 0.000688 -0.000069 18 H -0.000777 0.001400 -0.012432 -0.001628 -0.000069 0.000686 19 H -0.000094 0.001871 -0.014291 0.000011 -0.000049 -0.001373 20 H 0.000000 -0.000002 0.001183 0.000000 0.000003 0.000552 21 H 0.000000 0.001182 -0.000002 0.000000 0.000553 0.000003 22 H -0.000022 0.002675 0.000377 0.000047 -0.000098 0.000006 23 H -0.000022 0.000377 0.002675 0.000046 0.000006 -0.000098 7 8 9 10 11 12 1 C 0.364835 0.246449 0.246427 0.000314 -0.000423 -0.000418 2 C 0.003055 -0.032246 0.209176 0.159121 -0.009641 -0.018648 3 C 0.003052 0.209157 -0.032244 -0.011959 -0.018637 -0.009674 4 H -0.062048 -0.047742 -0.047745 0.000909 0.000558 0.000551 5 H 0.000111 0.002416 -0.037954 -0.031318 0.001366 0.000292 6 H 0.000111 -0.037960 0.002414 0.001796 0.000292 0.001369 7 H 0.610357 -0.037522 -0.037519 -0.000132 0.000098 0.000098 8 O -0.037522 8.238530 -0.040239 -0.000632 0.001088 -0.007155 9 O -0.037519 -0.040239 8.238477 -0.021076 -0.007188 0.001088 10 C -0.000132 -0.000632 -0.021076 5.029699 0.375304 -0.035378 11 C 0.000098 0.001088 -0.007188 0.375304 5.061576 0.339177 12 C 0.000098 -0.007155 0.001088 -0.035378 0.339177 5.061473 13 C -0.000132 -0.021081 -0.000631 -0.023853 -0.035361 0.375280 14 C 0.000013 0.001073 0.000993 -0.044494 -0.030730 -0.021558 15 C 0.000013 0.000993 0.001071 0.511407 -0.021561 -0.030713 16 H 0.000001 -0.000023 0.001401 0.363144 -0.050002 0.005444 17 H 0.000317 -0.000047 0.016378 -0.034021 0.352001 -0.030485 18 H 0.000315 0.016338 -0.000046 0.001756 -0.030477 0.352044 19 H 0.000001 0.001400 -0.000023 0.000207 0.005444 -0.049994 20 H 0.000000 -0.000032 0.000002 0.006254 -0.000187 0.005455 21 H 0.000000 0.000002 -0.000032 -0.053714 0.005457 -0.000188 22 H -0.000002 -0.000035 0.000097 -0.038340 0.372522 -0.032924 23 H -0.000002 0.000097 -0.000035 0.002044 -0.032920 0.372523 13 14 15 16 17 18 1 C 0.000315 -0.000148 -0.000148 -0.000094 -0.000783 -0.000777 2 C -0.011951 -0.033013 -0.034431 -0.014277 -0.012476 0.001400 3 C 0.159182 -0.034471 -0.032986 0.001869 0.001401 -0.012432 4 H 0.000909 -0.000070 -0.000070 0.000011 -0.001638 -0.001628 5 H 0.001796 0.002522 -0.006343 -0.001370 0.000688 -0.000069 6 H -0.031344 -0.006346 0.002518 -0.000049 -0.000069 0.000686 7 H -0.000132 0.000013 0.000013 0.000001 0.000317 0.000315 8 O -0.021081 0.001073 0.000993 -0.000023 -0.000047 0.016338 9 O -0.000631 0.000993 0.001071 0.001401 0.016378 -0.000046 10 C -0.023853 -0.044494 0.511407 0.363144 -0.034021 0.001756 11 C -0.035361 -0.030730 -0.021561 -0.050002 0.352001 -0.030477 12 C 0.375280 -0.021558 -0.030713 0.005444 -0.030485 0.352044 13 C 5.029796 0.511314 -0.044492 0.000206 0.001749 -0.033989 14 C 0.511314 4.926797 0.551169 0.007152 0.000944 0.003920 15 C -0.044492 0.551169 4.926606 -0.041429 0.003918 0.000942 16 H 0.000206 0.007152 -0.041429 0.610273 -0.000699 -0.000175 17 H 0.001749 0.000944 0.003918 -0.000699 0.608747 -0.014024 18 H -0.033989 0.003920 0.000942 -0.000175 -0.014024 0.608652 19 H 0.363142 -0.041434 0.007153 -0.000004 -0.000175 -0.000706 20 H -0.053713 0.368708 -0.050669 -0.000136 0.000016 -0.000192 21 H 0.006256 -0.050676 0.368699 -0.007465 -0.000192 0.000016 22 H 0.002053 0.002111 -0.006108 -0.000813 -0.040778 0.004660 23 H -0.038356 -0.006121 0.002117 -0.000125 0.004665 -0.040766 19 20 21 22 23 1 C -0.000094 0.000000 0.000000 -0.000022 -0.000022 2 C 0.001871 -0.000002 0.001182 0.002675 0.000377 3 C -0.014291 0.001183 -0.000002 0.000377 0.002675 4 H 0.000011 0.000000 0.000000 0.000047 0.000046 5 H -0.000049 0.000003 0.000553 -0.000098 0.000006 6 H -0.001373 0.000552 0.000003 0.000006 -0.000098 7 H 0.000001 0.000000 0.000000 -0.000002 -0.000002 8 O 0.001400 -0.000032 0.000002 -0.000035 0.000097 9 O -0.000023 0.000002 -0.000032 0.000097 -0.000035 10 C 0.000207 0.006254 -0.053714 -0.038340 0.002044 11 C 0.005444 -0.000187 0.005457 0.372522 -0.032920 12 C -0.049994 0.005455 -0.000188 -0.032924 0.372523 13 C 0.363142 -0.053713 0.006256 0.002053 -0.038356 14 C -0.041434 0.368708 -0.050676 0.002111 -0.006121 15 C 0.007153 -0.050669 0.368699 -0.006108 0.002117 16 H -0.000004 -0.000136 -0.007465 -0.000813 -0.000125 17 H -0.000175 0.000016 -0.000192 -0.040778 0.004665 18 H -0.000706 -0.000192 0.000016 0.004660 -0.040766 19 H 0.610295 -0.007466 -0.000136 -0.000125 -0.000808 20 H -0.007466 0.622231 -0.007451 0.000006 -0.000043 21 H -0.000136 -0.007451 0.622247 -0.000043 0.000006 22 H -0.000125 0.000006 -0.000043 0.604330 -0.013179 23 H -0.000808 -0.000043 0.000006 -0.013179 0.604324 Mulliken charges: 1 1 C 0.199925 2 C 0.082751 3 C 0.082752 4 H 0.149483 5 H 0.169512 6 H 0.169507 7 H 0.154982 8 O -0.492829 9 O -0.492792 10 C -0.157038 11 C -0.277755 12 C -0.277658 13 C -0.157093 14 C -0.107656 15 C -0.107657 16 H 0.127159 17 H 0.144564 18 H 0.144554 19 H 0.127154 20 H 0.115481 21 H 0.115479 22 H 0.143582 23 H 0.143593 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.504391 2 C 0.252263 3 C 0.252259 8 O -0.492829 9 O -0.492792 10 C -0.029879 11 C 0.010391 12 C 0.010489 13 C -0.029939 14 C 0.007825 15 C 0.007822 APT charges: 1 1 C -0.539845 2 C -0.365175 3 C -0.365291 4 H 0.319900 5 H 0.517969 6 H 0.518037 7 H 0.630623 8 O -0.345523 9 O -0.345455 10 C -0.592886 11 C -0.861176 12 C -0.861269 13 C -0.592993 14 C -0.484329 15 C -0.484303 16 H 0.460206 17 H 0.334832 18 H 0.335042 19 H 0.460210 20 H 0.584580 21 H 0.584582 22 H 0.546141 23 H 0.546123 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.410678 2 C 0.152794 3 C 0.152746 8 O -0.345523 9 O -0.345455 10 C -0.132680 11 C 0.019797 12 C 0.019895 13 C -0.132783 14 C 0.100251 15 C 0.100279 Electronic spatial extent (au): = 1390.8100 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3100 Y= 0.0001 Z= -0.2099 Tot= 0.3743 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8582 YY= -66.1585 ZZ= -61.7287 XY= -0.0006 XZ= 2.6016 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2764 YY= -1.5767 ZZ= 2.8531 XY= -0.0006 XZ= 2.6016 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.8737 YYY= 0.0036 ZZZ= -2.9514 XYY= -5.2685 XXY= -0.0012 XXZ= 1.4950 XZZ= 3.9431 YZZ= -0.0017 YYZ= -5.0914 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5614 YYYY= -454.7163 ZZZZ= -407.1337 XXXY= -0.0055 XXXZ= 19.5349 YYYX= -0.0036 YYYZ= 0.0010 ZZZX= -0.3750 ZZZY= 0.0048 XXYY= -253.5439 XXZZ= -216.4277 YYZZ= -137.9478 XXYZ= -0.0048 YYXZ= 3.5041 ZZXY= -0.0013 N-N= 6.604988564797D+02 E-N=-2.486051772829D+03 KE= 4.958096643806D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170439 29.026883 2 O -19.170418 29.026915 3 O -10.293250 15.889667 4 O -10.241240 15.882509 5 O -10.240713 15.893947 6 O -10.188199 15.891587 7 O -10.188174 15.884898 8 O -10.180508 15.882656 9 O -10.180311 15.889292 10 O -10.166794 15.876191 11 O -10.166282 15.886103 12 O -1.088070 2.283542 13 O -0.999377 2.767631 14 O -0.835089 1.394719 15 O -0.760563 1.677549 16 O -0.734135 1.497469 17 O -0.732320 1.513703 18 O -0.641313 1.900761 19 O -0.612378 1.610855 20 O -0.599432 1.542375 21 O -0.587124 1.401526 22 O -0.527547 1.247094 23 O -0.511456 1.103847 24 O -0.493561 1.049596 25 O -0.470954 1.359561 26 O -0.443152 1.028138 27 O -0.442923 1.608203 28 O -0.434988 1.690112 29 O -0.406476 1.392597 30 O -0.399575 1.219046 31 O -0.388394 1.812092 32 O -0.385872 1.223136 33 O -0.372180 1.422830 34 O -0.355794 1.384970 35 O -0.347151 2.473869 36 O -0.324463 1.482045 37 O -0.317519 1.405726 38 O -0.313652 1.774357 39 O -0.279435 1.502723 40 O -0.202602 1.352106 41 O -0.183885 1.752005 42 V 0.000742 1.510790 43 V 0.017745 1.637679 44 V 0.080539 0.954809 45 V 0.107045 1.041482 46 V 0.113918 1.991181 47 V 0.120981 0.961867 48 V 0.125973 1.513897 49 V 0.132778 1.334367 50 V 0.144518 1.274343 51 V 0.146387 1.254048 52 V 0.164477 1.924488 53 V 0.168396 1.647027 54 V 0.175850 1.299220 55 V 0.191580 1.262879 56 V 0.192296 1.997621 57 V 0.203080 1.233081 58 V 0.228788 1.228727 59 V 0.235369 1.167292 60 V 0.242944 1.427283 61 V 0.252963 1.464714 62 V 0.309586 1.689245 63 V 0.313856 1.507987 64 V 0.327889 1.919492 65 V 0.358490 2.545023 66 V 0.437469 1.981457 67 V 0.471545 1.808784 68 V 0.475907 1.813594 69 V 0.493250 1.677201 70 V 0.513314 2.067786 71 V 0.522686 1.954613 72 V 0.542361 2.475951 73 V 0.544422 1.920699 74 V 0.552831 1.951745 75 V 0.561824 2.277069 76 V 0.574674 2.142425 77 V 0.605505 2.269594 78 V 0.618997 1.980548 79 V 0.636776 1.989829 80 V 0.646218 2.490649 81 V 0.677817 2.473483 82 V 0.688267 2.500656 83 V 0.708619 2.479199 84 V 0.722641 2.481004 85 V 0.745063 2.569236 86 V 0.771367 2.527073 87 V 0.778584 2.228321 88 V 0.801067 2.668538 89 V 0.807658 2.458992 90 V 0.816159 2.575026 91 V 0.834044 2.514494 92 V 0.850856 2.703734 93 V 0.851685 2.261044 94 V 0.856991 2.778673 95 V 0.881761 2.806163 96 V 0.882724 2.627108 97 V 0.888654 2.727602 98 V 0.893905 2.460870 99 V 0.896016 2.577732 100 V 0.914019 2.683301 101 V 0.924708 2.584092 102 V 0.941917 2.582463 103 V 0.952616 2.695604 104 V 1.007920 2.239675 105 V 1.014797 2.431958 106 V 1.026740 2.835735 107 V 1.038032 2.336823 108 V 1.097717 3.175439 109 V 1.098706 2.942366 110 V 1.129616 2.461211 111 V 1.187433 2.701824 112 V 1.188685 3.036796 113 V 1.223283 2.411624 114 V 1.236778 2.496492 115 V 1.281797 2.619779 116 V 1.292331 2.575819 117 V 1.378413 2.658474 118 V 1.379694 2.833164 119 V 1.428295 2.612486 120 V 1.444504 2.590171 121 V 1.450987 2.633013 122 V 1.482594 2.611953 123 V 1.502816 2.854400 124 V 1.518751 2.814985 125 V 1.531073 2.760493 126 V 1.622115 2.793453 127 V 1.647149 2.765069 128 V 1.665548 2.877748 129 V 1.713904 2.911201 130 V 1.736651 2.905718 131 V 1.772003 2.929591 132 V 1.775583 3.074845 133 V 1.795630 3.099241 134 V 1.855918 3.224036 135 V 1.862775 3.107593 136 V 1.899414 3.317301 137 V 1.915610 3.229710 138 V 1.931453 3.860476 139 V 1.969235 3.391497 140 V 1.987809 3.402617 141 V 1.993965 3.617282 142 V 2.005399 3.415448 143 V 2.027562 3.666227 144 V 2.032422 3.533186 145 V 2.057476 3.452190 146 V 2.104201 3.470980 147 V 2.128650 3.541003 148 V 2.158788 3.709558 149 V 2.163801 3.695791 150 V 2.218069 3.479265 151 V 2.240131 3.498037 152 V 2.258283 3.596344 153 V 2.270205 3.522936 154 V 2.304373 3.965470 155 V 2.314276 3.629656 156 V 2.320777 3.612433 157 V 2.385414 3.744548 158 V 2.409821 3.825958 159 V 2.411501 3.714505 160 V 2.445125 3.898512 161 V 2.457714 3.856431 162 V 2.484106 3.901006 163 V 2.525449 3.951446 164 V 2.547653 4.030179 165 V 2.595625 4.300086 166 V 2.629216 4.423046 167 V 2.673304 4.227662 168 V 2.691285 4.250862 169 V 2.698584 4.367765 170 V 2.704158 4.335454 171 V 2.737019 4.261356 172 V 2.756541 4.301675 173 V 2.834000 4.415756 174 V 2.849225 4.641404 175 V 2.859955 4.635461 176 V 2.945395 4.770627 177 V 3.118525 4.888188 178 V 3.142388 4.867366 179 V 4.014555 10.856281 180 V 4.145386 10.684686 181 V 4.149633 10.153416 182 V 4.251737 10.325543 183 V 4.276322 10.302867 184 V 4.373860 10.565047 185 V 4.412397 10.414728 186 V 4.468015 10.422314 187 V 4.512092 10.458763 188 V 4.677936 10.784325 189 V 4.941036 11.865225 Total kinetic energy from orbitals= 4.958096643806D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.522 0.004 175.140 1.189 0.018 128.420 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 0.021047129 0.000003110 -0.021554384 2 6 -0.001356818 -0.021256024 0.022370947 3 6 -0.001345912 0.021255485 0.022379323 4 1 -0.007454824 0.000002066 -0.001845718 5 1 -0.003590834 0.005360534 -0.009574107 6 1 -0.003585277 -0.005367529 -0.009569126 7 1 -0.000673048 -0.000000968 0.008315123 8 8 -0.007540370 -0.017444803 -0.001527425 9 8 -0.007531919 0.017450686 -0.001534634 10 6 -0.019814989 0.001108638 -0.007030384 11 6 -0.000901975 -0.008977362 0.012562368 12 6 -0.000869051 0.008967245 0.012530934 13 6 -0.019836880 -0.001063052 -0.007016366 14 6 0.018786878 -0.018719770 0.000406451 15 6 0.018765478 0.018685999 0.000420353 16 1 0.004471450 -0.000262930 0.000206018 17 1 0.008493521 0.000233594 -0.003082472 18 1 0.008475152 -0.000241694 -0.003093020 19 1 0.004469480 0.000257351 0.000211642 20 1 -0.000352751 0.000828637 -0.002242326 21 1 -0.000353533 -0.000821710 -0.002242984 22 1 -0.004643677 0.001712124 -0.004547539 23 1 -0.004657232 -0.001709629 -0.004542672 ------------------------------------------------------------------- Cartesian Forces: Max 0.022379323 RMS 0.010081826 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015357311 RMS 0.003646253 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 0.00370 Eigenvalues --- 0.00736 0.01351 0.01369 0.01494 0.01591 Eigenvalues --- 0.01864 0.01978 0.02291 0.02366 0.02511 Eigenvalues --- 0.02913 0.03108 0.03317 0.03321 0.03727 Eigenvalues --- 0.04193 0.04291 0.04731 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06465 Eigenvalues --- 0.08244 0.08437 0.08848 0.09479 0.11215 Eigenvalues --- 0.11795 0.12190 0.12733 0.15493 0.16233 Eigenvalues --- 0.16925 0.18885 0.23093 0.23916 0.25540 Eigenvalues --- 0.26082 0.27580 0.28272 0.29850 0.30386 Eigenvalues --- 0.31019 0.32082 0.33254 0.33974 0.35164 Eigenvalues --- 0.35183 0.36043 0.36146 0.38804 0.38928 Eigenvalues --- 0.40721 0.40998 0.43349 Eigenvectors required to have negative eigenvalues: R11 R8 D16 D14 D35 1 0.55214 0.55196 -0.18646 0.18641 0.13884 D23 R5 D19 D15 D92 1 -0.13878 -0.13838 -0.11770 0.11767 -0.11479 RFO step: Lambda0=4.437454723D-03 Lambda=-1.42278960D-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)= 0.03190112 RMS(Int)= 0.00050399 Iteration 2 RMS(Cart)= 0.00052590 RMS(Int)= 0.00021429 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07410 -0.00233 0.00000 -0.00114 -0.00142 2.07269 R2 2.07528 -0.00199 0.00000 0.00038 0.00038 2.07566 R3 2.74455 -0.01321 0.00000 -0.03745 -0.03750 2.70704 R4 2.74458 -0.01321 0.00000 -0.03745 -0.03750 2.70708 R5 2.64720 0.00408 0.00000 -0.01753 -0.01699 2.63022 R6 2.02845 0.00229 0.00000 0.00380 0.00380 2.03224 R7 2.66901 -0.00858 0.00000 -0.02612 -0.02632 2.64269 R8 4.05274 0.00080 0.00000 0.17513 0.17530 4.22804 R9 2.02848 0.00229 0.00000 0.00379 0.00379 2.03226 R10 2.66907 -0.00857 0.00000 -0.02612 -0.02632 2.64276 R11 4.05197 0.00079 0.00000 0.17511 0.17528 4.22725 R12 4.28966 0.00203 0.00000 0.05779 0.05785 4.34751 R13 4.29313 0.00202 0.00000 0.05752 0.05758 4.35071 R14 2.84860 0.00305 0.00000 0.00835 0.00848 2.85708 R15 2.62795 0.01533 0.00000 -0.00357 -0.00382 2.62413 R16 2.05899 -0.00041 0.00000 -0.00085 -0.00085 2.05815 R17 2.91205 0.00338 0.00000 0.02074 0.02067 2.93271 R18 2.09495 -0.00749 0.00000 -0.01618 -0.01603 2.07892 R19 2.09784 -0.00669 0.00000 -0.01456 -0.01456 2.08328 R20 2.84865 0.00305 0.00000 0.00833 0.00846 2.85711 R21 2.09491 -0.00748 0.00000 -0.01616 -0.01600 2.07891 R22 2.09785 -0.00670 0.00000 -0.01457 -0.01457 2.08328 R23 2.62791 0.01536 0.00000 -0.00353 -0.00377 2.62414 R24 2.05901 -0.00042 0.00000 -0.00086 -0.00086 2.05815 R25 2.65760 -0.01366 0.00000 -0.00168 -0.00220 2.65540 R26 2.05100 0.00172 0.00000 0.00360 0.00360 2.05460 R27 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 A1 2.02283 -0.00537 0.00000 -0.05672 -0.05652 1.96630 A2 1.89788 -0.00031 0.00000 0.00782 0.00758 1.90546 A3 1.89787 -0.00030 0.00000 0.00781 0.00757 1.90544 A4 1.88856 0.00115 0.00000 0.01767 0.01731 1.90588 A5 1.88854 0.00114 0.00000 0.01767 0.01731 1.90585 A6 1.86178 0.00452 0.00000 0.01074 0.01080 1.87258 A7 2.30127 -0.00510 0.00000 -0.03761 -0.03740 2.26387 A8 1.90602 -0.00242 0.00000 -0.00155 -0.00170 1.90432 A9 1.88084 -0.00064 0.00000 -0.00870 -0.00865 1.87219 A10 1.94093 0.00391 0.00000 0.03391 0.03381 1.97474 A11 1.53282 0.00303 0.00000 0.00499 0.00433 1.53714 A12 1.79117 0.00538 0.00000 0.01992 0.01977 1.81094 A13 2.30120 -0.00511 0.00000 -0.03763 -0.03742 2.26378 A14 1.90593 -0.00242 0.00000 -0.00153 -0.00169 1.90424 A15 1.88097 -0.00063 0.00000 -0.00867 -0.00862 1.87235 A16 1.94082 0.00391 0.00000 0.03392 0.03382 1.97464 A17 1.53305 0.00303 0.00000 0.00494 0.00427 1.53732 A18 1.79130 0.00538 0.00000 0.01993 0.01977 1.81107 A19 1.81213 -0.00010 0.00000 -0.00097 -0.00099 1.81114 A20 1.81224 -0.00011 0.00000 -0.00101 -0.00102 1.81122 A21 1.07261 -0.00008 0.00000 -0.00573 -0.00591 1.06670 A22 1.87455 0.00011 0.00000 -0.00453 -0.00453 1.87002 A23 1.87451 0.00012 0.00000 -0.00452 -0.00452 1.86999 A24 1.69688 -0.00308 0.00000 -0.03393 -0.03399 1.66289 A25 1.66899 0.00668 0.00000 0.03126 0.03103 1.70002 A26 1.71087 0.00004 0.00000 0.00504 0.00554 1.71641 A27 2.09770 -0.00051 0.00000 0.00065 0.00115 2.09885 A28 2.00370 0.00024 0.00000 0.01004 0.00999 2.01370 A29 2.10641 -0.00135 0.00000 -0.01239 -0.01281 2.09360 A30 1.96891 -0.00116 0.00000 -0.00097 -0.00134 1.96757 A31 1.91816 -0.00015 0.00000 0.00339 0.00378 1.92193 A32 1.88380 0.00038 0.00000 -0.00508 -0.00512 1.87869 A33 1.93016 0.00093 0.00000 0.00725 0.00706 1.93722 A34 1.91226 0.00039 0.00000 -0.00330 -0.00301 1.90924 A35 1.84591 -0.00035 0.00000 -0.00170 -0.00182 1.84409 A36 1.96880 -0.00115 0.00000 -0.00090 -0.00126 1.96754 A37 1.93014 0.00093 0.00000 0.00724 0.00706 1.93720 A38 1.91226 0.00039 0.00000 -0.00331 -0.00303 1.90924 A39 1.91831 -0.00016 0.00000 0.00335 0.00373 1.92205 A40 1.88367 0.00038 0.00000 -0.00508 -0.00512 1.87855 A41 1.84602 -0.00035 0.00000 -0.00172 -0.00184 1.84418 A42 1.69728 -0.00309 0.00000 -0.03397 -0.03403 1.66325 A43 1.66920 0.00668 0.00000 0.03125 0.03102 1.70022 A44 1.71083 0.00004 0.00000 0.00501 0.00551 1.71634 A45 2.09755 -0.00052 0.00000 0.00063 0.00113 2.09868 A46 2.00373 0.00024 0.00000 0.01004 0.00999 2.01371 A47 2.10630 -0.00134 0.00000 -0.01234 -0.01275 2.09355 A48 2.05847 -0.00022 0.00000 0.00588 0.00564 2.06411 A49 2.11463 -0.00009 0.00000 -0.00852 -0.00861 2.10603 A50 2.09691 -0.00004 0.00000 -0.00216 -0.00232 2.09460 A51 2.05852 -0.00022 0.00000 0.00589 0.00565 2.06417 A52 2.11453 -0.00009 0.00000 -0.00848 -0.00857 2.10596 A53 2.09698 -0.00005 0.00000 -0.00221 -0.00236 2.09461 A54 2.14726 -0.00067 0.00000 0.00465 0.00479 2.15206 A55 2.14585 -0.00067 0.00000 0.00476 0.00490 2.15075 D1 2.58765 0.00006 0.00000 0.00312 0.00322 2.59086 D2 -2.58724 -0.00006 0.00000 -0.00315 -0.00324 -2.59048 D3 -1.56436 -0.00246 0.00000 -0.00747 -0.00742 -1.57178 D4 -0.45606 -0.00258 0.00000 -0.01373 -0.01388 -0.46994 D5 0.45650 0.00258 0.00000 0.01372 0.01387 0.47036 D6 1.56479 0.00246 0.00000 0.00746 0.00741 1.57220 D7 1.98670 0.00038 0.00000 -0.00157 -0.00166 1.98504 D8 -2.08575 -0.00575 0.00000 -0.05530 -0.05562 -2.14137 D9 -0.05731 -0.00152 0.00000 -0.02046 -0.02050 -0.07781 D10 -1.98667 -0.00038 0.00000 0.00155 0.00164 -1.98503 D11 2.08580 0.00575 0.00000 0.05529 0.05561 2.14141 D12 0.05735 0.00152 0.00000 0.02044 0.02048 0.07783 D13 0.00065 0.00000 0.00000 -0.00008 -0.00008 0.00058 D14 2.54345 -0.00576 0.00000 0.00382 0.00376 2.54721 D15 -1.80620 -0.00098 0.00000 0.02193 0.02162 -1.78458 D16 -2.54273 0.00576 0.00000 -0.00393 -0.00386 -2.54659 D17 0.00006 0.00000 0.00000 -0.00003 -0.00003 0.00003 D18 1.93360 0.00478 0.00000 0.01808 0.01783 1.95143 D19 1.80708 0.00098 0.00000 -0.02201 -0.02170 1.78538 D20 -1.93331 -0.00478 0.00000 -0.01811 -0.01786 -1.95117 D21 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D22 -0.03629 -0.00082 0.00000 -0.01261 -0.01253 -0.04882 D23 -2.71118 0.00651 0.00000 0.00814 0.00839 -2.70278 D24 1.95601 0.00008 0.00000 -0.01349 -0.01346 1.94256 D25 1.10277 0.00276 0.00000 0.01804 0.01764 1.12041 D26 -1.01702 0.00248 0.00000 0.01739 0.01714 -0.99988 D27 3.13465 0.00233 0.00000 0.02199 0.02168 -3.12686 D28 -2.84957 -0.00168 0.00000 -0.02275 -0.02295 -2.87252 D29 1.31384 -0.00196 0.00000 -0.02339 -0.02346 1.29038 D30 -0.81768 -0.00211 0.00000 -0.01880 -0.01892 -0.83660 D31 -0.90786 0.00326 0.00000 0.01409 0.01400 -0.89386 D32 -3.02764 0.00298 0.00000 0.01344 0.01350 -3.01415 D33 1.12402 0.00284 0.00000 0.01804 0.01803 1.14206 D34 0.03619 0.00082 0.00000 0.01266 0.01258 0.04876 D35 2.71063 -0.00651 0.00000 -0.00809 -0.00834 2.70229 D36 -1.95628 -0.00009 0.00000 0.01349 0.01346 -1.94282 D37 -1.10307 -0.00276 0.00000 -0.01803 -0.01763 -1.12070 D38 1.01668 -0.00249 0.00000 -0.01741 -0.01716 0.99952 D39 -3.13506 -0.00233 0.00000 -0.02195 -0.02164 3.12648 D40 2.84921 0.00169 0.00000 0.02280 0.02300 2.87221 D41 -1.31423 0.00196 0.00000 0.02341 0.02348 -1.29075 D42 0.81722 0.00211 0.00000 0.01887 0.01899 0.83622 D43 0.90756 -0.00326 0.00000 -0.01404 -0.01395 0.89361 D44 3.02731 -0.00299 0.00000 -0.01342 -0.01348 3.01383 D45 -1.12443 -0.00283 0.00000 -0.01797 -0.01797 -1.14239 D46 1.20959 0.00071 0.00000 0.02207 0.02217 1.23175 D47 -0.50817 0.00079 0.00000 0.02369 0.02383 -0.48434 D48 -1.20922 -0.00071 0.00000 -0.02211 -0.02221 -1.23143 D49 0.50835 -0.00079 0.00000 -0.02368 -0.02381 0.48454 D50 -1.17373 -0.00265 0.00000 -0.02737 -0.02694 -1.20068 D51 0.98905 -0.00238 0.00000 -0.01609 -0.01584 0.97321 D52 2.99422 -0.00267 0.00000 -0.01912 -0.01884 2.97538 D53 0.58626 0.00322 0.00000 -0.01120 -0.01102 0.57524 D54 2.74904 0.00349 0.00000 0.00007 0.00009 2.74913 D55 -1.52898 0.00320 0.00000 -0.00295 -0.00292 -1.53189 D56 -2.95981 -0.00120 0.00000 -0.01837 -0.01822 -2.97803 D57 -0.79702 -0.00094 0.00000 -0.00709 -0.00711 -0.80414 D58 1.20814 -0.00123 0.00000 -0.01012 -0.01012 1.19803 D59 1.15982 -0.00333 0.00000 -0.01115 -0.01145 1.14837 D60 -1.80835 -0.00097 0.00000 0.02040 0.02026 -1.78808 D61 -0.61591 -0.00369 0.00000 0.00946 0.00928 -0.60663 D62 2.69911 -0.00134 0.00000 0.04101 0.04100 2.74011 D63 2.95407 0.00062 0.00000 0.01163 0.01134 2.96541 D64 -0.01409 0.00297 0.00000 0.04318 0.04305 0.02896 D65 0.00079 0.00000 0.00000 -0.00004 -0.00004 0.00074 D66 2.15705 -0.00034 0.00000 0.00913 0.00928 2.16633 D67 -2.09796 0.00000 0.00000 0.00928 0.00933 -2.08863 D68 -2.15536 0.00034 0.00000 -0.00923 -0.00938 -2.16474 D69 0.00090 0.00000 0.00000 -0.00005 -0.00005 0.00085 D70 2.02908 0.00035 0.00000 0.00010 0.00000 2.02907 D71 2.09978 0.00000 0.00000 -0.00941 -0.00946 2.09031 D72 -2.02715 -0.00035 0.00000 -0.00024 -0.00014 -2.02728 D73 0.00103 0.00000 0.00000 -0.00009 -0.00009 0.00094 D74 -1.72220 0.00041 0.00000 -0.02534 -0.02536 -1.74756 D75 0.46297 -0.00052 0.00000 -0.01903 -0.01929 0.44368 D76 2.53184 0.00023 0.00000 -0.02014 -0.02023 2.51161 D77 1.17292 0.00265 0.00000 0.02742 0.02700 1.19991 D78 -0.58753 -0.00322 0.00000 0.01129 0.01111 -0.57643 D79 2.95914 0.00120 0.00000 0.01837 0.01822 2.97737 D80 -0.98988 0.00238 0.00000 0.01613 0.01588 -0.97400 D81 -2.75033 -0.00349 0.00000 0.00000 -0.00001 -2.75034 D82 0.79635 0.00094 0.00000 0.00708 0.00711 0.80345 D83 -2.99518 0.00267 0.00000 0.01921 0.01893 -2.97625 D84 1.52755 -0.00319 0.00000 0.00308 0.00304 1.53059 D85 -1.20896 0.00123 0.00000 0.01016 0.01016 -1.19880 D86 -0.46358 0.00052 0.00000 0.01902 0.01928 -0.44430 D87 1.72155 -0.00041 0.00000 0.02539 0.02542 1.74697 D88 -2.53251 -0.00023 0.00000 0.02016 0.02025 -2.51226 D89 -1.16001 0.00333 0.00000 0.01115 0.01146 -1.14855 D90 1.80811 0.00098 0.00000 -0.02039 -0.02025 1.78786 D91 0.61628 0.00369 0.00000 -0.00951 -0.00933 0.60695 D92 -2.69878 0.00133 0.00000 -0.04106 -0.04104 -2.73982 D93 -2.95432 -0.00062 0.00000 -0.01159 -0.01130 -2.96562 D94 0.01380 -0.00297 0.00000 -0.04314 -0.04301 -0.02921 D95 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D96 2.97002 -0.00234 0.00000 -0.03188 -0.03215 2.93787 D97 -2.96991 0.00233 0.00000 0.03188 0.03215 -2.93775 D98 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 Item Value Threshold Converged? Maximum Force 0.015357 0.000450 NO RMS Force 0.003646 0.000300 NO Maximum Displacement 0.121737 0.001800 NO RMS Displacement 0.031904 0.001200 NO Predicted change in Energy=-4.919444D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.384052 0.000083 0.350350 2 6 0 -0.689469 -0.695975 -1.003404 3 6 0 -0.689350 0.695876 -1.003450 4 1 0 -2.236748 0.000061 1.437233 5 1 0 -0.418995 -1.383115 -1.785200 6 1 0 -0.419187 1.382851 -1.785513 7 1 0 -3.445300 0.000149 0.067128 8 8 0 -1.746657 1.153721 -0.210829 9 8 0 -1.746827 -1.153674 -0.210829 10 6 0 1.135094 -1.360274 0.108148 11 6 0 0.709547 -0.775647 1.435913 12 6 0 0.710138 0.776278 1.435677 13 6 0 1.135152 1.360140 0.107381 14 6 0 2.072562 0.702296 -0.677989 15 6 0 2.072534 -0.702879 -0.677558 16 1 0 0.998980 -2.436089 0.006731 17 1 0 -0.276430 -1.169381 1.724155 18 1 0 -0.275295 1.170822 1.724634 19 1 0 0.999203 2.435931 0.005451 20 1 0 2.656853 1.245869 -1.416389 21 1 0 2.656852 -1.246947 -1.415578 22 1 0 1.411922 -1.141825 2.202673 23 1 0 1.413514 1.142150 2.201665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.277884 0.000000 3 C 2.277919 1.391850 0.000000 4 H 1.096820 2.972414 2.972463 0.000000 5 H 3.214849 1.075418 2.237504 3.949870 0.000000 6 H 3.214755 2.237468 1.075428 3.949902 2.765966 7 H 1.098391 3.037307 3.037340 1.826961 3.808289 8 O 1.432506 2.273146 1.398488 2.070563 3.267547 9 O 1.432526 1.398452 2.273178 2.070564 2.072300 10 C 3.780690 2.237381 2.965130 3.871214 2.449588 11 C 3.369059 2.813159 3.173765 3.046700 3.466727 12 C 3.369633 3.174200 2.813249 3.047401 4.038807 13 C 3.780686 2.964911 2.236963 3.871438 3.677320 14 C 4.627309 3.112856 2.781029 4.851541 3.432595 15 C 4.627300 2.781166 3.112993 4.851430 2.810215 16 H 4.183051 2.626639 3.698666 4.295474 2.516033 17 H 2.774357 2.798980 3.330092 2.300601 3.518746 18 H 2.775994 3.331466 2.799904 2.302298 4.343061 19 H 4.183148 3.698410 2.626192 4.295910 4.450037 20 H 5.484895 3.890911 3.416151 5.800218 4.063055 21 H 5.484915 3.416332 3.891205 5.800076 3.100967 22 H 4.375440 3.859217 4.251084 3.899050 4.394725 23 H 4.376436 4.251319 3.859270 3.900402 5.062622 6 7 8 9 10 6 H 0.000000 7 H 3.808084 0.000000 8 O 2.072270 2.072047 0.000000 9 O 3.267448 2.072047 2.307394 0.000000 10 C 3.677836 4.778331 3.837500 2.906871 0.000000 11 C 4.038655 4.442769 3.530886 2.981349 1.511899 12 C 3.466896 4.443306 2.981490 3.531625 2.551034 13 C 2.449394 4.778257 2.906663 3.837489 2.720415 14 C 2.810441 5.612042 3.874075 4.272072 2.398135 15 C 3.433149 5.612068 4.272121 3.874090 1.388631 16 H 4.450577 5.068583 4.524665 3.038319 1.089124 17 H 4.341892 3.762350 3.361923 2.430325 2.154139 18 H 3.519488 3.763872 2.431299 3.363734 3.317932 19 H 2.515623 5.068574 3.038188 4.524679 3.800025 20 H 3.101135 6.402259 4.566482 5.157866 3.381116 21 H 4.063829 6.402338 5.158053 4.566455 2.156462 22 H 5.062862 5.427455 4.590331 3.975277 2.124003 23 H 4.394806 5.428489 3.975794 4.591154 3.274517 11 12 13 14 15 11 C 0.000000 12 C 1.551925 0.000000 13 C 2.551024 1.511920 0.000000 14 C 2.917311 2.515801 1.388633 0.000000 15 C 2.515906 2.917154 2.398096 1.405175 0.000000 16 H 2.209842 3.527693 3.800004 3.386869 2.150531 17 H 1.100118 2.200482 3.317378 3.845937 3.391677 18 H 2.200458 1.100109 2.154231 3.391836 3.846243 19 H 3.527655 2.209876 1.089127 2.150507 3.386838 20 H 4.001769 3.484895 2.156503 1.087245 2.164468 21 H 3.484985 4.001598 3.381106 2.164482 1.087249 22 H 1.102423 2.181720 3.275161 3.483596 2.987442 23 H 2.181717 1.102424 2.123919 2.986675 3.482580 16 17 18 19 20 16 H 0.000000 17 H 2.486115 0.000000 18 H 4.193421 2.340203 0.000000 19 H 4.872020 4.192786 2.486048 0.000000 20 H 4.281428 4.929563 4.297576 2.487103 0.000000 21 H 2.487078 4.297450 4.929912 4.281439 2.492817 22 H 2.582209 1.755070 2.902337 4.218822 4.510937 23 H 4.218219 2.902947 1.755123 2.582417 3.827136 21 22 23 21 H 0.000000 22 H 3.827877 0.000000 23 H 4.509781 2.283976 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.373281 -0.000026 0.384057 2 6 0 0.698376 0.695934 -0.994017 3 6 0 0.698277 -0.695916 -0.993990 4 1 0 2.210326 0.000052 1.468705 5 1 0 0.439188 1.383028 -1.779667 6 1 0 0.439423 -1.382938 -1.779828 7 1 0 3.438501 -0.000092 0.116161 8 8 0 1.744056 -1.153703 -0.186188 9 8 0 1.744194 1.153691 -0.186309 10 6 0 -1.142028 1.360266 0.091086 11 6 0 -0.735655 0.775716 1.424878 12 6 0 -0.736220 -0.776209 1.424717 13 6 0 -1.142037 -1.360149 0.090465 14 6 0 -2.068039 -0.702360 -0.708370 15 6 0 -2.068037 0.702815 -0.708014 16 1 0 -1.004482 2.436077 -0.008416 17 1 0 0.246060 1.169480 1.727280 18 1 0 0.244952 -1.170723 1.727869 19 1 0 -1.004617 -2.435943 -0.009437 20 1 0 -2.641619 -1.245982 -1.455086 21 1 0 -2.641665 1.246835 -1.454408 22 1 0 -1.449013 1.141924 2.181416 23 1 0 -1.450558 -1.142051 2.180508 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063493 1.0592605 0.9900008 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 656.3062808738 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:\RS Transition Structures\Exercise 2\Exo_TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000027 0.006241 -0.000006 Ang= 0.72 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) = -500.486811444 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 0.007255796 0.000001284 -0.007840303 2 6 0.000813478 -0.009570293 0.009125367 3 6 0.000814903 0.009570430 0.009129462 4 1 -0.003959783 0.000002316 0.000136567 5 1 -0.001635810 0.002791417 -0.004260669 6 1 -0.001630482 -0.002794653 -0.004258123 7 1 -0.000424257 -0.000000408 0.003742661 8 8 -0.004065591 -0.005748921 -0.001399779 9 8 -0.004062605 0.005751921 -0.001401440 10 6 -0.008655456 0.000592869 -0.003673271 11 6 0.000203796 -0.002876692 0.004868941 12 6 0.000214892 0.002871598 0.004855304 13 6 -0.008658892 -0.000575938 -0.003668831 14 6 0.008269910 -0.006065545 0.001187087 15 6 0.008264666 0.006053732 0.001193143 16 1 0.002392106 -0.000228419 0.000484493 17 1 0.003332512 -0.000543787 -0.001795851 18 1 0.003322280 0.000537961 -0.001801720 19 1 0.002391159 0.000226782 0.000487414 20 1 -0.000581978 0.000242837 -0.001146265 21 1 -0.000582281 -0.000240465 -0.001146799 22 1 -0.001505457 0.000582870 -0.001410658 23 1 -0.001512906 -0.000580897 -0.001406727 ------------------------------------------------------------------- Cartesian Forces: Max 0.009570430 RMS 0.004106679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005769492 RMS 0.001410206 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 --- -0.04203 0.00052 0.00057 0.00209 0.00370 Eigenvalues --- 0.00737 0.01363 0.01369 0.01493 0.01583 Eigenvalues --- 0.01828 0.01977 0.02291 0.02359 0.02510 Eigenvalues --- 0.02908 0.03108 0.03316 0.03320 0.03727 Eigenvalues --- 0.04171 0.04290 0.04730 0.05029 0.05279 Eigenvalues --- 0.05302 0.05452 0.05633 0.06218 0.06465 Eigenvalues --- 0.08241 0.08399 0.08866 0.09430 0.11209 Eigenvalues --- 0.11789 0.12182 0.12728 0.15491 0.16236 Eigenvalues --- 0.16922 0.18898 0.23090 0.23913 0.25535 Eigenvalues --- 0.26074 0.27577 0.28268 0.29836 0.30385 Eigenvalues --- 0.31002 0.32081 0.33288 0.33984 0.35163 Eigenvalues --- 0.35184 0.36042 0.36147 0.38804 0.38927 Eigenvalues --- 0.40718 0.40997 0.43292 Eigenvectors required to have negative eigenvalues: R11 R8 D16 D14 D35 1 0.55586 0.55569 -0.18267 0.18262 0.14313 D23 R5 D19 D15 D92 1 -0.14307 -0.13454 -0.11442 0.11439 -0.11016 RFO step: Lambda0=7.684977690D-04 Lambda=-3.69406998D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02753721 RMS(Int)= 0.00035388 Iteration 2 RMS(Cart)= 0.00034765 RMS(Int)= 0.00016677 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07269 -0.00059 0.00000 0.00197 0.00182 2.07451 R2 2.07566 -0.00056 0.00000 0.00031 0.00031 2.07597 R3 2.70704 -0.00402 0.00000 -0.01496 -0.01507 2.69198 R4 2.70708 -0.00402 0.00000 -0.01497 -0.01508 2.69200 R5 2.63022 0.00241 0.00000 -0.00818 -0.00775 2.62246 R6 2.03224 0.00090 0.00000 0.00292 0.00292 2.03517 R7 2.64269 -0.00220 0.00000 -0.01146 -0.01146 2.63124 R8 4.22804 0.00084 0.00000 0.12834 0.12848 4.35651 R9 2.03226 0.00090 0.00000 0.00291 0.00291 2.03517 R10 2.64276 -0.00220 0.00000 -0.01149 -0.01149 2.63127 R11 4.22725 0.00083 0.00000 0.12855 0.12869 4.35594 R12 4.34751 0.00154 0.00000 0.07444 0.07444 4.42195 R13 4.35071 0.00153 0.00000 0.07351 0.07350 4.42422 R14 2.85708 0.00125 0.00000 0.00510 0.00515 2.86222 R15 2.62413 0.00576 0.00000 -0.00474 -0.00487 2.61926 R16 2.05815 -0.00012 0.00000 -0.00020 -0.00020 2.05795 R17 2.93271 0.00133 0.00000 0.01204 0.01197 2.94468 R18 2.07892 -0.00230 0.00000 -0.00846 -0.00847 2.07045 R19 2.08328 -0.00213 0.00000 -0.00675 -0.00675 2.07653 R20 2.85711 0.00125 0.00000 0.00508 0.00513 2.86224 R21 2.07891 -0.00230 0.00000 -0.00845 -0.00845 2.07045 R22 2.08328 -0.00214 0.00000 -0.00675 -0.00675 2.07653 R23 2.62414 0.00577 0.00000 -0.00473 -0.00486 2.61928 R24 2.05815 -0.00012 0.00000 -0.00021 -0.00021 2.05794 R25 2.65540 -0.00455 0.00000 0.00382 0.00355 2.65895 R26 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R27 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 A1 1.96630 -0.00221 0.00000 -0.04334 -0.04330 1.92300 A2 1.90546 -0.00011 0.00000 0.01090 0.01095 1.91641 A3 1.90544 -0.00011 0.00000 0.01089 0.01094 1.91638 A4 1.90588 0.00048 0.00000 0.01018 0.01010 1.91598 A5 1.90585 0.00048 0.00000 0.01020 0.01012 1.91597 A6 1.87258 0.00166 0.00000 0.00328 0.00295 1.87553 A7 2.26387 -0.00235 0.00000 -0.03658 -0.03640 2.22748 A8 1.90432 -0.00096 0.00000 -0.00065 -0.00089 1.90343 A9 1.87219 -0.00033 0.00000 -0.00652 -0.00650 1.86570 A10 1.97474 0.00161 0.00000 0.02151 0.02102 1.99576 A11 1.53714 0.00144 0.00000 0.00838 0.00789 1.54503 A12 1.81094 0.00234 0.00000 0.03138 0.03131 1.84225 A13 2.26378 -0.00236 0.00000 -0.03656 -0.03637 2.22741 A14 1.90424 -0.00096 0.00000 -0.00061 -0.00085 1.90340 A15 1.87235 -0.00033 0.00000 -0.00655 -0.00653 1.86581 A16 1.97464 0.00161 0.00000 0.02154 0.02106 1.99570 A17 1.53732 0.00144 0.00000 0.00826 0.00776 1.54508 A18 1.81107 0.00234 0.00000 0.03135 0.03128 1.84235 A19 1.81114 -0.00015 0.00000 -0.00277 -0.00276 1.80838 A20 1.81122 -0.00015 0.00000 -0.00278 -0.00277 1.80844 A21 1.06670 -0.00019 0.00000 -0.00786 -0.00794 1.05876 A22 1.87002 0.00008 0.00000 -0.00302 -0.00318 1.86684 A23 1.86999 0.00008 0.00000 -0.00301 -0.00316 1.86683 A24 1.66289 -0.00130 0.00000 -0.02529 -0.02525 1.63764 A25 1.70002 0.00292 0.00000 0.02261 0.02249 1.72250 A26 1.71641 0.00018 0.00000 0.01639 0.01662 1.73303 A27 2.09885 -0.00030 0.00000 0.00093 0.00117 2.10002 A28 2.01370 0.00020 0.00000 0.00481 0.00491 2.01861 A29 2.09360 -0.00069 0.00000 -0.01171 -0.01213 2.08146 A30 1.96757 -0.00039 0.00000 -0.00014 -0.00032 1.96725 A31 1.92193 -0.00001 0.00000 -0.00741 -0.00716 1.91477 A32 1.87869 0.00009 0.00000 -0.00034 -0.00038 1.87831 A33 1.93722 0.00030 0.00000 0.01025 0.01011 1.94734 A34 1.90924 0.00015 0.00000 -0.00231 -0.00215 1.90709 A35 1.84409 -0.00013 0.00000 -0.00037 -0.00043 1.84365 A36 1.96754 -0.00039 0.00000 -0.00010 -0.00028 1.96725 A37 1.93720 0.00030 0.00000 0.01026 0.01012 1.94732 A38 1.90924 0.00015 0.00000 -0.00232 -0.00215 1.90709 A39 1.92205 -0.00001 0.00000 -0.00744 -0.00719 1.91486 A40 1.87855 0.00009 0.00000 -0.00030 -0.00034 1.87821 A41 1.84418 -0.00013 0.00000 -0.00043 -0.00049 1.84369 A42 1.66325 -0.00130 0.00000 -0.02539 -0.02535 1.63789 A43 1.70022 0.00292 0.00000 0.02255 0.02242 1.72264 A44 1.71634 0.00018 0.00000 0.01636 0.01658 1.73292 A45 2.09868 -0.00030 0.00000 0.00097 0.00121 2.09988 A46 2.01371 0.00020 0.00000 0.00480 0.00491 2.01862 A47 2.09355 -0.00069 0.00000 -0.01166 -0.01209 2.08146 A48 2.06411 -0.00015 0.00000 0.00347 0.00335 2.06746 A49 2.10603 -0.00008 0.00000 -0.00662 -0.00685 2.09918 A50 2.09460 0.00001 0.00000 -0.00351 -0.00379 2.09080 A51 2.06417 -0.00015 0.00000 0.00345 0.00333 2.06750 A52 2.10596 -0.00008 0.00000 -0.00658 -0.00681 2.09915 A53 2.09461 0.00001 0.00000 -0.00353 -0.00381 2.09080 A54 2.15206 0.00000 0.00000 0.00493 0.00476 2.15682 A55 2.15075 0.00000 0.00000 0.00531 0.00513 2.15588 D1 2.59086 0.00012 0.00000 0.00445 0.00448 2.59535 D2 -2.59048 -0.00012 0.00000 -0.00456 -0.00460 -2.59508 D3 -1.57178 -0.00082 0.00000 -0.00371 -0.00369 -1.57546 D4 -0.46994 -0.00106 0.00000 -0.01273 -0.01277 -0.48271 D5 0.47036 0.00106 0.00000 0.01260 0.01264 0.48300 D6 1.57220 0.00082 0.00000 0.00358 0.00356 1.57576 D7 1.98504 -0.00028 0.00000 -0.02238 -0.02240 1.96264 D8 -2.14137 -0.00278 0.00000 -0.06251 -0.06258 -2.20395 D9 -0.07781 -0.00102 0.00000 -0.04304 -0.04321 -0.12102 D10 -1.98503 0.00028 0.00000 0.02235 0.02237 -1.96266 D11 2.14141 0.00278 0.00000 0.06249 0.06255 2.20395 D12 0.07783 0.00102 0.00000 0.04302 0.04319 0.12102 D13 0.00058 0.00000 0.00000 -0.00027 -0.00027 0.00031 D14 2.54721 -0.00262 0.00000 -0.02031 -0.02017 2.52704 D15 -1.78458 -0.00053 0.00000 0.01249 0.01245 -1.77212 D16 -2.54659 0.00262 0.00000 0.02001 0.01987 -2.52672 D17 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D18 1.95143 0.00209 0.00000 0.03277 0.03259 1.98403 D19 1.78538 0.00053 0.00000 -0.01282 -0.01278 1.77261 D20 -1.95117 -0.00209 0.00000 -0.03286 -0.03268 -1.98385 D21 0.00023 0.00000 0.00000 -0.00006 -0.00006 0.00017 D22 -0.04882 -0.00057 0.00000 -0.02680 -0.02682 -0.07564 D23 -2.70278 0.00289 0.00000 0.01010 0.01061 -2.69217 D24 1.94256 -0.00021 0.00000 -0.01916 -0.01909 1.92347 D25 1.12041 0.00101 0.00000 0.01171 0.01147 1.13188 D26 -0.99988 0.00104 0.00000 0.01179 0.01164 -0.98823 D27 -3.12686 0.00097 0.00000 0.01422 0.01389 -3.11297 D28 -2.87252 -0.00103 0.00000 -0.02576 -0.02590 -2.89842 D29 1.29038 -0.00100 0.00000 -0.02568 -0.02573 1.26465 D30 -0.83660 -0.00107 0.00000 -0.02324 -0.02348 -0.86008 D31 -0.89386 0.00115 0.00000 0.00072 0.00071 -0.89315 D32 -3.01415 0.00118 0.00000 0.00080 0.00088 -3.01327 D33 1.14206 0.00112 0.00000 0.00323 0.00313 1.14519 D34 0.04876 0.00057 0.00000 0.02685 0.02687 0.07563 D35 2.70229 -0.00289 0.00000 -0.00988 -0.01039 2.69190 D36 -1.94282 0.00021 0.00000 0.01924 0.01917 -1.92365 D37 -1.12070 -0.00101 0.00000 -0.01163 -0.01139 -1.13210 D38 0.99952 -0.00104 0.00000 -0.01170 -0.01156 0.98796 D39 3.12648 -0.00097 0.00000 -0.01411 -0.01378 3.11270 D40 2.87221 0.00104 0.00000 0.02587 0.02601 2.89823 D41 -1.29075 0.00100 0.00000 0.02580 0.02585 -1.26490 D42 0.83622 0.00107 0.00000 0.02339 0.02363 0.85984 D43 0.89361 -0.00115 0.00000 -0.00062 -0.00060 0.89300 D44 3.01383 -0.00118 0.00000 -0.00069 -0.00077 3.01306 D45 -1.14239 -0.00111 0.00000 -0.00310 -0.00299 -1.14539 D46 1.23175 0.00047 0.00000 0.02840 0.02840 1.26015 D47 -0.48434 0.00060 0.00000 0.03148 0.03146 -0.45288 D48 -1.23143 -0.00048 0.00000 -0.02843 -0.02843 -1.25986 D49 0.48454 -0.00060 0.00000 -0.03149 -0.03148 0.45306 D50 -1.20068 -0.00110 0.00000 -0.01952 -0.01930 -1.21997 D51 0.97321 -0.00100 0.00000 -0.01184 -0.01176 0.96145 D52 2.97538 -0.00111 0.00000 -0.01631 -0.01616 2.95921 D53 0.57524 0.00147 0.00000 -0.00823 -0.00811 0.56713 D54 2.74913 0.00157 0.00000 -0.00056 -0.00057 2.74855 D55 -1.53189 0.00147 0.00000 -0.00503 -0.00498 -1.53687 D56 -2.97803 -0.00069 0.00000 -0.02612 -0.02611 -3.00413 D57 -0.80414 -0.00059 0.00000 -0.01844 -0.01857 -0.82271 D58 1.19803 -0.00070 0.00000 -0.02291 -0.02297 1.17505 D59 1.14837 -0.00144 0.00000 -0.00811 -0.00823 1.14014 D60 -1.78808 -0.00025 0.00000 0.02889 0.02888 -1.75921 D61 -0.60663 -0.00163 0.00000 0.00760 0.00748 -0.59915 D62 2.74011 -0.00045 0.00000 0.04460 0.04458 2.78469 D63 2.96541 0.00042 0.00000 0.02226 0.02198 2.98738 D64 0.02896 0.00160 0.00000 0.05926 0.05908 0.08804 D65 0.00074 0.00000 0.00000 -0.00020 -0.00021 0.00054 D66 2.16633 -0.00007 0.00000 -0.00222 -0.00213 2.16420 D67 -2.08863 0.00003 0.00000 0.00183 0.00187 -2.08676 D68 -2.16474 0.00007 0.00000 0.00181 0.00172 -2.16302 D69 0.00085 0.00000 0.00000 -0.00021 -0.00021 0.00064 D70 2.02907 0.00011 0.00000 0.00384 0.00380 2.03287 D71 2.09031 -0.00004 0.00000 -0.00231 -0.00235 2.08796 D72 -2.02728 -0.00011 0.00000 -0.00432 -0.00428 -2.03156 D73 0.00094 0.00000 0.00000 -0.00028 -0.00028 0.00067 D74 -1.74756 -0.00017 0.00000 -0.02725 -0.02728 -1.77485 D75 0.44368 -0.00046 0.00000 -0.02544 -0.02566 0.41802 D76 2.51161 -0.00020 0.00000 -0.02302 -0.02312 2.48848 D77 1.19991 0.00110 0.00000 0.01973 0.01951 1.21942 D78 -0.57643 -0.00147 0.00000 0.00858 0.00846 -0.56797 D79 2.97737 0.00069 0.00000 0.02624 0.02623 3.00359 D80 -0.97400 0.00100 0.00000 0.01203 0.01195 -0.96205 D81 -2.75034 -0.00157 0.00000 0.00088 0.00090 -2.74944 D82 0.80345 0.00059 0.00000 0.01855 0.01867 0.82212 D83 -2.97625 0.00111 0.00000 0.01657 0.01642 -2.95983 D84 1.53059 -0.00146 0.00000 0.00542 0.00537 1.53596 D85 -1.19880 0.00070 0.00000 0.02308 0.02314 -1.17567 D86 -0.44430 0.00046 0.00000 0.02552 0.02575 -0.41855 D87 1.74697 0.00017 0.00000 0.02737 0.02741 1.77437 D88 -2.51226 0.00020 0.00000 0.02313 0.02325 -2.48901 D89 -1.14855 0.00144 0.00000 0.00814 0.00826 -1.14029 D90 1.78786 0.00026 0.00000 -0.02885 -0.02883 1.75903 D91 0.60695 0.00163 0.00000 -0.00772 -0.00760 0.59935 D92 -2.73982 0.00045 0.00000 -0.04471 -0.04469 -2.78451 D93 -2.96562 -0.00042 0.00000 -0.02216 -0.02188 -2.98750 D94 -0.02921 -0.00160 0.00000 -0.05915 -0.05897 -0.08817 D95 0.00004 0.00000 0.00000 0.00001 0.00001 0.00005 D96 2.93787 -0.00118 0.00000 -0.03712 -0.03728 2.90059 D97 -2.93775 0.00118 0.00000 0.03713 0.03729 -2.90046 D98 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 Item Value Threshold Converged? Maximum Force 0.005769 0.000450 NO RMS Force 0.001410 0.000300 NO Maximum Displacement 0.117892 0.001800 NO RMS Displacement 0.027496 0.001200 NO Predicted change in Energy=-1.626058D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.415233 0.000150 0.341982 2 6 0 -0.731446 -0.693941 -1.002811 3 6 0 -0.731327 0.693806 -1.002908 4 1 0 -2.263233 0.000186 1.429189 5 1 0 -0.455017 -1.351498 -1.809691 6 1 0 -0.455020 1.351147 -1.810010 7 1 0 -3.488896 0.000213 0.109436 8 8 0 -1.797721 1.148575 -0.231681 9 8 0 -1.797895 -1.148456 -0.231543 10 6 0 1.169928 -1.364066 0.115413 11 6 0 0.720859 -0.778846 1.438266 12 6 0 0.721326 0.779410 1.438006 13 6 0 1.170033 1.363932 0.114712 14 6 0 2.111633 0.703233 -0.658616 15 6 0 2.111587 -0.703822 -0.658218 16 1 0 1.061366 -2.443090 0.016015 17 1 0 -0.262466 -1.181381 1.705585 18 1 0 -0.261593 1.182602 1.705823 19 1 0 1.061576 2.442920 0.014812 20 1 0 2.677178 1.243740 -1.415132 21 1 0 2.677152 -1.244792 -1.414389 22 1 0 1.410025 -1.141539 2.213497 23 1 0 1.411226 1.141939 2.212659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263927 0.000000 3 C 2.263941 1.387747 0.000000 4 H 1.097782 2.956824 2.956847 0.000000 5 H 3.209220 1.076963 2.215968 3.948042 0.000000 6 H 3.209159 2.215935 1.076966 3.948055 2.702644 7 H 1.098558 3.053272 3.053288 1.801110 3.835960 8 O 1.424532 2.264166 1.392409 2.072194 3.247050 9 O 1.424546 1.392390 2.264178 2.072185 2.082090 10 C 3.842630 2.305367 3.016662 3.920942 2.519252 11 C 3.412294 2.841700 3.199513 3.084118 3.501406 12 C 3.412700 3.199828 2.841758 3.084617 4.058582 13 C 3.842615 3.016508 2.305062 3.921093 3.703737 14 C 4.689141 3.186481 2.863746 4.898230 3.483472 15 C 4.689144 2.863857 3.186586 4.898157 2.886664 16 H 4.261739 2.704017 3.753941 4.361149 2.612316 17 H 2.808886 2.791586 3.327475 2.339993 3.524654 18 H 2.810057 3.328494 2.792274 2.341195 4.337962 19 H 4.261733 3.753716 2.703637 4.361395 4.475094 20 H 5.528709 3.942504 3.477105 5.834745 4.086756 21 H 5.528753 3.477266 3.942741 5.834664 3.158818 22 H 4.408926 3.889843 4.277749 3.925748 4.439426 23 H 4.409639 4.277938 3.889888 3.926713 5.087179 6 7 8 9 10 6 H 0.000000 7 H 3.835844 0.000000 8 O 2.082067 2.072479 0.000000 9 O 3.246981 2.072484 2.297031 0.000000 10 C 3.704064 4.854476 3.903945 2.995805 0.000000 11 C 4.058431 4.482718 3.584261 3.044503 1.514624 12 C 3.501469 4.483103 3.044624 3.584765 2.558317 13 C 2.519031 4.854418 2.995652 3.903919 2.727998 14 C 2.886729 5.696496 3.957733 4.346901 2.399928 15 C 3.483818 5.696522 4.346952 3.957752 1.386055 16 H 4.475492 5.165592 4.597368 3.148450 1.089018 17 H 4.337071 3.788629 3.396867 2.472063 2.147970 18 H 3.525182 3.789720 2.472806 3.398153 3.326286 19 H 2.611898 5.165517 3.148280 4.597309 3.809856 20 H 3.158818 6.472336 4.629723 5.210544 3.378612 21 H 4.087287 6.472420 5.210709 4.629736 2.150870 22 H 5.087286 5.452531 4.638227 4.033488 2.123469 23 H 4.439427 5.453282 4.033880 4.638803 3.276695 11 12 13 14 15 11 C 0.000000 12 C 1.558256 0.000000 13 C 2.558330 1.514632 0.000000 14 C 2.920227 2.516860 1.386063 0.000000 15 C 2.516942 2.920095 2.399906 1.407054 0.000000 16 H 2.215503 3.538671 3.809851 3.384898 2.140703 17 H 1.095638 2.210010 3.325891 3.844159 3.384044 18 H 2.209995 1.095637 2.148039 3.384165 3.844381 19 H 3.538656 2.215517 1.089017 2.140709 3.384889 20 H 4.007483 3.490180 2.150896 1.088258 2.164673 21 H 3.490248 4.007344 3.378609 2.164672 1.088259 22 H 1.098853 2.183056 3.277175 3.484891 2.988399 23 H 2.183050 1.098853 2.123402 2.987851 3.484146 16 17 18 19 20 16 H 0.000000 17 H 2.489797 0.000000 18 H 4.213231 2.363983 0.000000 19 H 4.886011 4.212761 2.489718 0.000000 20 H 4.272206 4.925606 4.287246 2.468389 0.000000 21 H 2.468348 4.287145 4.925869 4.272226 2.488532 22 H 2.577698 1.748367 2.907519 4.219476 4.523514 23 H 4.219015 2.907952 1.748389 2.577855 3.843679 21 22 23 21 H 0.000000 22 H 3.844194 0.000000 23 H 4.522668 2.283478 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.394126 0.000001 0.407658 2 6 0 0.747797 0.693857 -0.982856 3 6 0 0.747734 -0.693890 -0.982787 4 1 0 2.212389 0.000089 1.490292 5 1 0 0.493557 1.351305 -1.797088 6 1 0 0.493675 -1.351339 -1.797078 7 1 0 3.473758 -0.000044 0.204623 8 8 0 1.792611 -1.148520 -0.182571 9 8 0 1.792691 1.148511 -0.182708 10 6 0 -1.183534 1.364036 0.082761 11 6 0 -0.770862 0.778995 1.417495 12 6 0 -0.771260 -0.779261 1.417412 13 6 0 -1.183512 -1.363962 0.082390 14 6 0 -2.103592 -0.703396 -0.716532 15 6 0 -2.103612 0.703658 -0.716304 16 1 0 -1.072331 2.443053 -0.013756 17 1 0 0.204752 1.181604 1.711612 18 1 0 0.203967 -1.182379 1.712113 19 1 0 -1.072316 -2.442958 -0.014369 20 1 0 -2.648172 -1.244019 -1.488197 21 1 0 -2.648264 1.244513 -1.487756 22 1 0 -1.481028 1.141751 2.173504 23 1 0 -1.482116 -1.141727 2.172912 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097673 1.0248114 0.9593943 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 652.1192564558 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:\RS Transition Structures\Exercise 2\Exo_TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000032 0.005312 -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) = -500.488546452 A.U. after 13 cycles NFock= 13 Conv=0.32D-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 -0.000131909 -0.000000366 -0.000641313 2 6 0.000533707 -0.001381614 0.001109629 3 6 0.000535299 0.001381074 0.001107872 4 1 -0.000256229 0.000002297 0.000345143 5 1 -0.000291487 0.000357319 -0.000553053 6 1 -0.000289382 -0.000357866 -0.000553652 7 1 -0.000049677 -0.000000335 0.000215896 8 8 -0.001353360 -0.000041027 -0.000356291 9 8 -0.001352566 0.000042113 -0.000357870 10 6 -0.000991999 -0.000056998 -0.000513016 11 6 0.000471158 0.000035640 0.000448635 12 6 0.000471314 -0.000037171 0.000448670 13 6 -0.000991527 0.000059414 -0.000513253 14 6 0.001320532 -0.000251478 -0.000002992 15 6 0.001321067 0.000251237 -0.000001066 16 1 0.000296720 -0.000081810 0.000328879 17 1 0.000235489 -0.000225224 -0.000406936 18 1 0.000231338 0.000221852 -0.000412082 19 1 0.000298288 0.000082278 0.000330270 20 1 0.000001888 -0.000008934 -0.000053394 21 1 0.000001379 0.000009062 -0.000053896 22 1 -0.000003788 0.000012761 0.000040900 23 1 -0.000006256 -0.000012224 0.000042919 ------------------------------------------------------------------- Cartesian Forces: Max 0.001381614 RMS 0.000543637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001012852 RMS 0.000249083 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04111 0.00052 0.00058 0.00209 0.00369 Eigenvalues --- 0.00736 0.01368 0.01421 0.01492 0.01528 Eigenvalues --- 0.01783 0.01977 0.02290 0.02353 0.02509 Eigenvalues --- 0.02902 0.03107 0.03311 0.03319 0.03726 Eigenvalues --- 0.04128 0.04286 0.04727 0.05037 0.05276 Eigenvalues --- 0.05293 0.05448 0.05471 0.06222 0.06463 Eigenvalues --- 0.08232 0.08347 0.08869 0.09356 0.11190 Eigenvalues --- 0.11771 0.12154 0.12716 0.15483 0.16226 Eigenvalues --- 0.16913 0.18887 0.23043 0.23907 0.25521 Eigenvalues --- 0.26042 0.27575 0.28248 0.29813 0.30385 Eigenvalues --- 0.30983 0.32069 0.33289 0.33977 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38804 0.38926 Eigenvalues --- 0.40710 0.40980 0.43203 Eigenvectors required to have negative eigenvalues: R11 R8 D16 D14 D35 1 0.55814 0.55802 -0.17997 0.17997 0.14544 D23 R5 D15 D19 D91 1 -0.14542 -0.13254 0.11202 -0.11200 -0.10536 RFO step: Lambda0=3.128913142D-06 Lambda=-2.24234629D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00856258 RMS(Int)= 0.00007587 Iteration 2 RMS(Cart)= 0.00006782 RMS(Int)= 0.00004304 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07451 0.00027 0.00000 0.00175 0.00178 2.07629 R2 2.07597 0.00000 0.00000 -0.00087 -0.00087 2.07510 R3 2.69198 -0.00013 0.00000 0.00082 0.00079 2.69276 R4 2.69200 -0.00013 0.00000 0.00077 0.00073 2.69274 R5 2.62246 0.00089 0.00000 0.00197 0.00205 2.62451 R6 2.03517 0.00012 0.00000 0.00059 0.00059 2.03576 R7 2.63124 0.00053 0.00000 0.00110 0.00117 2.63240 R8 4.35651 0.00064 0.00000 0.02277 0.02280 4.37931 R9 2.03517 0.00012 0.00000 0.00057 0.00057 2.03574 R10 2.63127 0.00053 0.00000 0.00097 0.00103 2.63230 R11 4.35594 0.00064 0.00000 0.02410 0.02413 4.38006 R12 4.42195 0.00052 0.00000 0.00136 0.00134 4.42329 R13 4.42422 0.00052 0.00000 -0.00063 -0.00064 4.42357 R14 2.86222 0.00009 0.00000 0.00077 0.00074 2.86296 R15 2.61926 0.00101 0.00000 0.00050 0.00049 2.61976 R16 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R17 2.94468 -0.00003 0.00000 0.00035 0.00032 2.94500 R18 2.07045 0.00016 0.00000 -0.00020 -0.00025 2.07021 R19 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R20 2.86224 0.00009 0.00000 0.00071 0.00068 2.86292 R21 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07022 R22 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 R23 2.61928 0.00101 0.00000 0.00043 0.00043 2.61971 R24 2.05794 0.00002 0.00000 0.00010 0.00010 2.05804 R25 2.65895 -0.00009 0.00000 0.00189 0.00188 2.66083 R26 2.05651 0.00003 0.00000 0.00011 0.00011 2.05662 R27 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 A1 1.92300 0.00018 0.00000 -0.00304 -0.00310 1.91990 A2 1.91641 -0.00023 0.00000 0.00256 0.00267 1.91909 A3 1.91638 -0.00023 0.00000 0.00261 0.00273 1.91911 A4 1.91598 -0.00005 0.00000 -0.00023 -0.00020 1.91578 A5 1.91597 -0.00005 0.00000 -0.00019 -0.00016 1.91581 A6 1.87553 0.00038 0.00000 -0.00165 -0.00188 1.87364 A7 2.22748 -0.00024 0.00000 -0.00807 -0.00807 2.21941 A8 1.90343 -0.00017 0.00000 -0.00086 -0.00098 1.90245 A9 1.86570 -0.00010 0.00000 -0.00129 -0.00130 1.86440 A10 1.99576 0.00010 0.00000 -0.00084 -0.00091 1.99485 A11 1.54503 0.00016 0.00000 0.00018 0.00014 1.54517 A12 1.84225 0.00054 0.00000 0.01952 0.01956 1.86181 A13 2.22741 -0.00024 0.00000 -0.00786 -0.00786 2.21955 A14 1.90340 -0.00017 0.00000 -0.00074 -0.00085 1.90255 A15 1.86581 -0.00010 0.00000 -0.00160 -0.00160 1.86421 A16 1.99570 0.00010 0.00000 -0.00071 -0.00077 1.99493 A17 1.54508 0.00016 0.00000 -0.00020 -0.00024 1.54485 A18 1.84235 0.00054 0.00000 0.01942 0.01945 1.86181 A19 1.80838 0.00013 0.00000 0.01421 0.01417 1.82255 A20 1.80844 0.00013 0.00000 0.01415 0.01411 1.82256 A21 1.05876 -0.00018 0.00000 0.00250 0.00249 1.06125 A22 1.86684 -0.00004 0.00000 -0.00116 -0.00138 1.86546 A23 1.86683 -0.00004 0.00000 -0.00113 -0.00135 1.86548 A24 1.63764 -0.00025 0.00000 -0.00342 -0.00343 1.63421 A25 1.72250 0.00058 0.00000 0.00453 0.00454 1.72704 A26 1.73303 0.00002 0.00000 0.00630 0.00629 1.73932 A27 2.10002 -0.00011 0.00000 -0.00071 -0.00071 2.09930 A28 2.01861 0.00000 0.00000 -0.00185 -0.00184 2.01677 A29 2.08146 -0.00005 0.00000 -0.00068 -0.00072 2.08074 A30 1.96725 0.00007 0.00000 0.00051 0.00052 1.96776 A31 1.91477 0.00000 0.00000 -0.00490 -0.00493 1.90985 A32 1.87831 -0.00003 0.00000 0.00153 0.00154 1.87985 A33 1.94734 -0.00006 0.00000 0.00251 0.00252 1.94986 A34 1.90709 0.00000 0.00000 0.00005 0.00003 1.90713 A35 1.84365 0.00003 0.00000 0.00031 0.00032 1.84398 A36 1.96725 0.00007 0.00000 0.00049 0.00049 1.96774 A37 1.94732 -0.00006 0.00000 0.00253 0.00253 1.94985 A38 1.90709 0.00000 0.00000 0.00005 0.00004 1.90712 A39 1.91486 0.00000 0.00000 -0.00495 -0.00497 1.90988 A40 1.87821 -0.00003 0.00000 0.00165 0.00166 1.87987 A41 1.84369 0.00003 0.00000 0.00024 0.00025 1.84394 A42 1.63789 -0.00025 0.00000 -0.00381 -0.00382 1.63407 A43 1.72264 0.00058 0.00000 0.00423 0.00425 1.72689 A44 1.73292 0.00002 0.00000 0.00634 0.00633 1.73925 A45 2.09988 -0.00011 0.00000 -0.00050 -0.00051 2.09938 A46 2.01862 0.00000 0.00000 -0.00181 -0.00180 2.01682 A47 2.08146 -0.00005 0.00000 -0.00065 -0.00069 2.08078 A48 2.06746 -0.00010 0.00000 0.00031 0.00031 2.06777 A49 2.09918 0.00008 0.00000 0.00006 0.00006 2.09924 A50 2.09080 0.00001 0.00000 -0.00065 -0.00065 2.09015 A51 2.06750 -0.00010 0.00000 0.00021 0.00021 2.06771 A52 2.09915 0.00008 0.00000 0.00012 0.00012 2.09927 A53 2.09080 0.00001 0.00000 -0.00063 -0.00063 2.09017 A54 2.15682 0.00021 0.00000 -0.00195 -0.00198 2.15484 A55 2.15588 0.00021 0.00000 -0.00110 -0.00112 2.15475 D1 2.59535 0.00007 0.00000 -0.00350 -0.00357 2.59178 D2 -2.59508 -0.00007 0.00000 0.00328 0.00334 -2.59174 D3 -1.57546 -0.00002 0.00000 -0.00409 -0.00408 -1.57955 D4 -0.48271 -0.00017 0.00000 0.00269 0.00282 -0.47988 D5 0.48300 0.00017 0.00000 -0.00300 -0.00313 0.47987 D6 1.57576 0.00002 0.00000 0.00378 0.00377 1.57953 D7 1.96264 -0.00043 0.00000 -0.03461 -0.03457 1.92807 D8 -2.20395 -0.00038 0.00000 -0.03689 -0.03684 -2.24078 D9 -0.12102 -0.00025 0.00000 -0.03822 -0.03825 -0.15927 D10 -1.96266 0.00043 0.00000 0.03469 0.03465 -1.92800 D11 2.20395 0.00038 0.00000 0.03691 0.03686 2.24081 D12 0.12102 0.00025 0.00000 0.03827 0.03830 0.15932 D13 0.00031 0.00000 0.00000 -0.00080 -0.00079 -0.00048 D14 2.52704 -0.00050 0.00000 -0.01692 -0.01691 2.51012 D15 -1.77212 -0.00001 0.00000 0.00450 0.00451 -1.76761 D16 -2.52672 0.00050 0.00000 0.01620 0.01620 -2.51052 D17 0.00000 0.00000 0.00000 0.00008 0.00008 0.00008 D18 1.98403 0.00049 0.00000 0.02150 0.02151 2.00553 D19 1.77261 0.00001 0.00000 -0.00543 -0.00544 1.76717 D20 -1.98385 -0.00049 0.00000 -0.02155 -0.02156 -2.00542 D21 0.00017 0.00000 0.00000 -0.00013 -0.00013 0.00004 D22 -0.07564 -0.00013 0.00000 -0.02396 -0.02397 -0.09961 D23 -2.69217 0.00041 0.00000 -0.00663 -0.00659 -2.69876 D24 1.92347 -0.00006 0.00000 -0.01596 -0.01591 1.90756 D25 1.13188 0.00004 0.00000 0.00117 0.00116 1.13304 D26 -0.98823 0.00011 0.00000 0.00187 0.00187 -0.98636 D27 -3.11297 -0.00001 0.00000 -0.00048 -0.00050 -3.11346 D28 -2.89842 -0.00017 0.00000 -0.00765 -0.00766 -2.90608 D29 1.26465 -0.00010 0.00000 -0.00694 -0.00695 1.25771 D30 -0.86008 -0.00022 0.00000 -0.00929 -0.00932 -0.86940 D31 -0.89315 0.00003 0.00000 -0.00651 -0.00650 -0.89965 D32 -3.01327 0.00010 0.00000 -0.00580 -0.00579 -3.01905 D33 1.14519 -0.00002 0.00000 -0.00815 -0.00816 1.13703 D34 0.07563 0.00013 0.00000 0.02383 0.02384 0.09948 D35 2.69190 -0.00041 0.00000 0.00728 0.00724 2.69914 D36 -1.92365 0.00006 0.00000 0.01618 0.01612 -1.90753 D37 -1.13210 -0.00004 0.00000 -0.00105 -0.00104 -1.13314 D38 0.98796 -0.00011 0.00000 -0.00168 -0.00168 0.98628 D39 3.11270 0.00001 0.00000 0.00063 0.00065 3.11335 D40 2.89823 0.00018 0.00000 0.00774 0.00776 2.90599 D41 -1.26490 0.00010 0.00000 0.00712 0.00712 -1.25778 D42 0.85984 0.00023 0.00000 0.00943 0.00945 0.86929 D43 0.89300 -0.00003 0.00000 0.00658 0.00658 0.89958 D44 3.01306 -0.00010 0.00000 0.00596 0.00594 3.01900 D45 -1.14539 0.00002 0.00000 0.00827 0.00827 -1.13711 D46 1.26015 0.00019 0.00000 0.01583 0.01584 1.27600 D47 -0.45288 0.00014 0.00000 0.00660 0.00657 -0.44631 D48 -1.25986 -0.00019 0.00000 -0.01619 -0.01620 -1.27606 D49 0.45306 -0.00014 0.00000 -0.00686 -0.00683 0.44623 D50 -1.21997 -0.00022 0.00000 -0.00292 -0.00293 -1.22291 D51 0.96145 -0.00025 0.00000 -0.00300 -0.00302 0.95844 D52 2.95921 -0.00023 0.00000 -0.00432 -0.00433 2.95488 D53 0.56713 0.00029 0.00000 0.00016 0.00016 0.56728 D54 2.74855 0.00025 0.00000 0.00008 0.00007 2.74863 D55 -1.53687 0.00027 0.00000 -0.00124 -0.00124 -1.53811 D56 -3.00413 -0.00011 0.00000 -0.00794 -0.00794 -3.01208 D57 -0.82271 -0.00014 0.00000 -0.00802 -0.00803 -0.83073 D58 1.17505 -0.00012 0.00000 -0.00934 -0.00934 1.16571 D59 1.14014 -0.00022 0.00000 -0.00121 -0.00122 1.13892 D60 -1.75921 -0.00012 0.00000 0.00027 0.00026 -1.75894 D61 -0.59915 -0.00025 0.00000 0.00022 0.00023 -0.59892 D62 2.78469 -0.00015 0.00000 0.00170 0.00171 2.78640 D63 2.98738 0.00015 0.00000 0.00890 0.00889 2.99628 D64 0.08804 0.00025 0.00000 0.01037 0.01037 0.09841 D65 0.00054 0.00000 0.00000 -0.00064 -0.00064 -0.00010 D66 2.16420 0.00000 0.00000 -0.00487 -0.00490 2.15930 D67 -2.08676 0.00000 0.00000 -0.00306 -0.00308 -2.08983 D68 -2.16302 0.00000 0.00000 0.00352 0.00355 -2.15947 D69 0.00064 0.00000 0.00000 -0.00071 -0.00071 -0.00007 D70 2.03287 0.00000 0.00000 0.00110 0.00111 2.03398 D71 2.08796 0.00000 0.00000 0.00164 0.00165 2.08961 D72 -2.03156 0.00000 0.00000 -0.00259 -0.00261 -2.03417 D73 0.00067 0.00000 0.00000 -0.00079 -0.00079 -0.00012 D74 -1.77485 -0.00015 0.00000 -0.00452 -0.00448 -1.77933 D75 0.41802 -0.00011 0.00000 -0.00568 -0.00566 0.41236 D76 2.48848 -0.00013 0.00000 -0.00410 -0.00407 2.48441 D77 1.21942 0.00022 0.00000 0.00345 0.00346 1.22289 D78 -0.56797 -0.00029 0.00000 0.00091 0.00091 -0.56706 D79 3.00359 0.00011 0.00000 0.00833 0.00833 3.01192 D80 -0.96205 0.00025 0.00000 0.00356 0.00358 -0.95847 D81 -2.74944 -0.00025 0.00000 0.00102 0.00103 -2.74841 D82 0.82212 0.00014 0.00000 0.00844 0.00844 0.83057 D83 -2.95983 0.00023 0.00000 0.00492 0.00494 -2.95490 D84 1.53596 -0.00027 0.00000 0.00239 0.00239 1.53834 D85 -1.17567 0.00013 0.00000 0.00980 0.00980 -1.16586 D86 -0.41855 0.00011 0.00000 0.00637 0.00635 -0.41220 D87 1.77437 0.00016 0.00000 0.00516 0.00512 1.77949 D88 -2.48901 0.00013 0.00000 0.00481 0.00480 -2.48422 D89 -1.14029 0.00022 0.00000 0.00135 0.00136 -1.13894 D90 1.75903 0.00012 0.00000 0.00000 0.00001 1.75904 D91 0.59935 0.00025 0.00000 -0.00068 -0.00068 0.59867 D92 -2.78451 0.00015 0.00000 -0.00202 -0.00203 -2.78654 D93 -2.98750 -0.00015 0.00000 -0.00863 -0.00863 -2.99613 D94 -0.08817 -0.00025 0.00000 -0.00998 -0.00998 -0.09815 D95 0.00005 0.00000 0.00000 0.00009 0.00009 0.00014 D96 2.90059 -0.00009 0.00000 -0.00127 -0.00128 2.89931 D97 -2.90046 0.00009 0.00000 0.00133 0.00133 -2.89913 D98 0.00007 0.00000 0.00000 -0.00004 -0.00004 0.00004 Item Value Threshold Converged? Maximum Force 0.001013 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043362 0.001800 NO RMS Displacement 0.008549 0.001200 NO Predicted change in Energy=-1.124080D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.426998 0.000210 0.338939 2 6 0 -0.739882 -0.694562 -1.000773 3 6 0 -0.739894 0.694270 -1.001077 4 1 0 -2.256909 0.000434 1.424416 5 1 0 -0.460838 -1.345502 -1.812523 6 1 0 -0.460503 1.344975 -1.812881 7 1 0 -3.504563 0.000242 0.127594 8 8 0 -1.820667 1.148113 -0.248563 9 8 0 -1.820787 -1.147980 -0.248094 10 6 0 1.176417 -1.364962 0.116745 11 6 0 0.726250 -0.778947 1.439320 12 6 0 0.726433 0.779477 1.439052 13 6 0 1.176870 1.364900 0.116332 14 6 0 2.119150 0.703719 -0.656161 15 6 0 2.118998 -0.704332 -0.655899 16 1 0 1.074376 -2.445141 0.022523 17 1 0 -0.257205 -1.184177 1.701502 18 1 0 -0.256952 1.185025 1.701030 19 1 0 1.074978 2.445048 0.021602 20 1 0 2.684755 1.243673 -1.413107 21 1 0 2.684509 -1.244699 -1.412618 22 1 0 1.413164 -1.141563 2.216672 23 1 0 1.413342 1.142198 2.216366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263603 0.000000 3 C 2.263555 1.388832 0.000000 4 H 1.098723 2.943796 2.943767 0.000000 5 H 3.210220 1.077278 2.212914 3.938933 0.000000 6 H 3.210268 2.212980 1.077266 3.938903 2.690477 7 H 1.098095 3.065849 3.065774 1.799553 3.852187 8 O 1.424948 2.264811 1.392955 2.075170 3.242410 9 O 1.424935 1.393008 2.264773 2.075174 2.082286 10 C 3.859750 2.317430 3.026914 3.919443 2.530427 11 C 3.429417 2.847931 3.205539 3.083325 3.507798 12 C 3.429524 3.205560 2.848088 3.083415 4.061760 13 C 3.860026 3.027085 2.317829 3.919654 3.707945 14 C 4.706656 3.201251 2.879789 4.896253 3.491822 15 C 4.706609 2.879623 3.201328 4.896220 2.899040 16 H 4.282463 2.720881 3.767657 4.363898 2.633151 17 H 2.822651 2.788367 3.326483 2.340704 3.523615 18 H 2.822797 3.326531 2.788451 2.340854 4.334766 19 H 4.282729 3.767773 2.721186 4.364114 4.482300 20 H 5.544897 3.956628 3.492825 5.832428 4.093668 21 H 5.544841 3.492667 3.956703 5.832387 3.172270 22 H 4.424520 3.897097 4.284839 3.924444 4.448358 23 H 4.424599 4.284861 3.897307 3.924480 5.092460 6 7 8 9 10 6 H 0.000000 7 H 3.852279 0.000000 8 O 2.082281 2.072344 0.000000 9 O 3.242492 2.072355 2.296093 0.000000 10 C 3.707657 4.876010 3.928296 3.027114 0.000000 11 C 4.061556 4.497504 3.612380 3.077490 1.515014 12 C 3.507660 4.497606 3.077605 3.612462 2.559219 13 C 2.530465 4.876293 3.027436 3.928526 2.729862 14 C 2.898934 5.721477 3.985697 4.372460 2.401160 15 C 3.491718 5.721428 4.372464 3.985604 1.386315 16 H 4.482136 5.192074 4.622363 3.183997 1.089072 17 H 4.334608 3.798075 3.418588 2.499405 2.144623 18 H 3.523434 3.798209 2.499496 3.418710 3.326701 19 H 2.633095 5.192351 3.184303 4.622557 3.812547 20 H 3.172180 6.498272 4.654473 5.232319 3.379424 21 H 4.093620 6.498212 5.232321 4.654371 2.151222 22 H 5.092229 5.463699 4.666654 4.066147 2.125006 23 H 4.448286 5.463774 4.066291 4.666697 3.278778 11 12 13 14 15 11 C 0.000000 12 C 1.558424 0.000000 13 C 2.559187 1.514993 0.000000 14 C 2.920532 2.517006 1.386289 0.000000 15 C 2.516994 2.920574 2.401181 1.408051 0.000000 16 H 2.214658 3.539178 3.812574 3.386367 2.140539 17 H 1.095506 2.211868 3.326730 3.843148 3.381410 18 H 2.211869 1.095512 2.144637 3.381399 3.843166 19 H 3.539163 2.214672 1.089070 2.140533 3.386382 20 H 4.007876 3.490747 2.151185 1.088314 2.165218 21 H 3.490738 4.007914 3.379449 2.165223 1.088312 22 H 1.098917 2.183274 3.278661 3.486639 2.990157 23 H 2.183275 1.098921 2.125008 2.990291 3.486765 16 17 18 19 20 16 H 0.000000 17 H 2.486385 0.000000 18 H 4.215202 2.369202 0.000000 19 H 4.890189 4.215216 2.486397 0.000000 20 H 4.273371 4.924467 4.284265 2.468415 0.000000 21 H 2.468445 4.284284 4.924486 4.273384 2.488372 22 H 2.574565 1.748527 2.910015 4.218587 4.525659 23 H 4.218630 2.909953 1.748510 2.574665 3.847059 21 22 23 21 H 0.000000 22 H 3.846908 0.000000 23 H 4.525778 2.283760 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.400355 -0.000103 0.420126 2 6 0 0.758127 0.694548 -0.974308 3 6 0 0.758199 -0.694284 -0.974550 4 1 0 2.194704 -0.000287 1.499431 5 1 0 0.505874 1.345443 -1.794814 6 1 0 0.505647 -1.345034 -1.795064 7 1 0 3.484280 -0.000104 0.244289 8 8 0 1.813689 -1.148054 -0.186922 9 8 0 1.813711 1.148039 -0.186552 10 6 0 -1.193867 1.364925 0.079635 11 6 0 -0.787363 0.778985 1.416308 12 6 0 -0.787481 -0.779440 1.416104 13 6 0 -1.194208 -1.364937 0.079329 14 6 0 -2.110630 -0.703824 -0.723726 15 6 0 -2.110538 0.704228 -0.723522 16 1 0 -1.088825 2.445105 -0.011232 17 1 0 0.186936 1.184262 1.710634 18 1 0 0.186783 -1.184940 1.710259 19 1 0 -1.089221 -2.445084 -0.011955 20 1 0 -2.651048 -1.243832 -1.498818 21 1 0 -2.650908 1.244540 -1.498432 22 1 0 -1.499451 1.141609 2.170663 23 1 0 -1.499537 -1.142152 2.170453 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093650 1.0139501 0.9497370 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 650.6380167813 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:\RS Transition Structures\Exercise 2\Exo_TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000044 0.002112 0.000003 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) = -500.488665589 A.U. after 11 cycles NFock= 11 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 -0.000089861 -0.000000788 -0.000597190 2 6 -0.000294540 0.000244480 0.000052563 3 6 -0.000270477 -0.000243494 0.000054525 4 1 0.000194099 0.000000191 -0.000110029 5 1 0.000054481 -0.000007120 0.000049366 6 1 0.000047847 0.000006167 0.000042947 7 1 0.000069853 -0.000001205 -0.000028639 8 8 -0.000164587 -0.000156934 0.000209133 9 8 -0.000161073 0.000157088 0.000205890 10 6 0.000360298 0.000048345 -0.000022664 11 6 -0.000000491 0.000012601 0.000011660 12 6 -0.000000256 -0.000015191 0.000018482 13 6 0.000344105 -0.000043022 -0.000028615 14 6 -0.000034386 0.000063853 0.000005658 15 6 -0.000046165 -0.000064720 0.000007446 16 1 -0.000037293 0.000006579 0.000009633 17 1 -0.000009900 0.000089084 0.000079277 18 1 -0.000008837 -0.000089086 0.000074270 19 1 -0.000031959 -0.000005573 0.000013346 20 1 0.000016624 0.000007210 0.000025392 21 1 0.000015358 -0.000007402 0.000024101 22 1 0.000023192 0.000002804 -0.000047993 23 1 0.000023966 -0.000003869 -0.000048559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597190 RMS 0.000132289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000321418 RMS 0.000061678 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 0.00209 0.00369 Eigenvalues --- 0.00704 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01823 0.01977 0.02289 0.02364 0.02508 Eigenvalues --- 0.02904 0.03107 0.03306 0.03319 0.03726 Eigenvalues --- 0.04102 0.04285 0.04725 0.05029 0.05274 Eigenvalues --- 0.05284 0.05447 0.05485 0.06209 0.06462 Eigenvalues --- 0.08226 0.08325 0.08867 0.09324 0.11185 Eigenvalues --- 0.11770 0.12150 0.12713 0.15476 0.16219 Eigenvalues --- 0.16906 0.18873 0.22981 0.23904 0.25514 Eigenvalues --- 0.26024 0.27569 0.28222 0.29809 0.30385 Eigenvalues --- 0.30982 0.32066 0.33282 0.33971 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38804 0.38926 Eigenvalues --- 0.40708 0.40972 0.43204 Eigenvectors required to have negative eigenvalues: R11 R8 D16 D14 D35 1 -0.56361 -0.56313 0.17305 -0.17288 -0.14705 D23 R5 D19 D15 D91 1 0.14690 0.13290 0.11400 -0.11379 0.10526 RFO step: Lambda0=2.375462410D-06 Lambda=-7.95509947D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00186528 RMS(Int)= 0.00000313 Iteration 2 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000168 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07629 0.00007 0.00000 -0.00014 -0.00014 2.07615 R2 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R3 2.69276 -0.00032 0.00000 -0.00116 -0.00116 2.69160 R4 2.69274 -0.00032 0.00000 -0.00107 -0.00107 2.69166 R5 2.62451 -0.00016 0.00000 0.00068 0.00068 2.62519 R6 2.03576 -0.00002 0.00000 -0.00001 -0.00001 2.03575 R7 2.63240 -0.00001 0.00000 -0.00032 -0.00032 2.63209 R8 4.37931 0.00024 0.00000 -0.00111 -0.00111 4.37820 R9 2.03574 -0.00002 0.00000 0.00006 0.00006 2.03579 R10 2.63230 -0.00001 0.00000 -0.00003 -0.00003 2.63228 R11 4.38006 0.00024 0.00000 -0.00363 -0.00363 4.37643 R12 4.42329 0.00003 0.00000 0.01185 0.01185 4.43514 R13 4.42357 0.00003 0.00000 0.01142 0.01143 4.43500 R14 2.86296 -0.00004 0.00000 0.00021 0.00021 2.86317 R15 2.61976 -0.00006 0.00000 0.00035 0.00035 2.62010 R16 2.05805 0.00000 0.00000 0.00001 0.00001 2.05805 R17 2.94500 -0.00014 0.00000 -0.00043 -0.00044 2.94456 R18 2.07021 0.00002 0.00000 0.00004 0.00004 2.07025 R19 2.07665 -0.00002 0.00000 -0.00006 -0.00006 2.07659 R20 2.86292 -0.00003 0.00000 0.00033 0.00033 2.86325 R21 2.07022 0.00002 0.00000 0.00001 0.00001 2.07023 R22 2.07666 -0.00002 0.00000 -0.00009 -0.00009 2.07657 R23 2.61971 -0.00006 0.00000 0.00051 0.00051 2.62021 R24 2.05804 0.00000 0.00000 0.00002 0.00002 2.05806 R25 2.66083 0.00001 0.00000 -0.00049 -0.00049 2.66034 R26 2.05662 -0.00001 0.00000 -0.00003 -0.00003 2.05659 R27 2.05661 0.00000 0.00000 -0.00001 -0.00001 2.05660 A1 1.91990 0.00011 0.00000 0.00078 0.00078 1.92068 A2 1.91909 -0.00013 0.00000 -0.00106 -0.00106 1.91802 A3 1.91911 -0.00013 0.00000 -0.00114 -0.00114 1.91796 A4 1.91578 -0.00001 0.00000 0.00041 0.00041 1.91619 A5 1.91581 -0.00001 0.00000 0.00034 0.00034 1.91615 A6 1.87364 0.00017 0.00000 0.00067 0.00067 1.87431 A7 2.21941 0.00003 0.00000 -0.00080 -0.00080 2.21861 A8 1.90245 -0.00002 0.00000 -0.00012 -0.00012 1.90233 A9 1.86440 -0.00002 0.00000 -0.00033 -0.00033 1.86406 A10 1.99485 -0.00001 0.00000 -0.00002 -0.00002 1.99483 A11 1.54517 -0.00007 0.00000 -0.00078 -0.00078 1.54439 A12 1.86181 0.00011 0.00000 0.00296 0.00296 1.86477 A13 2.21955 0.00003 0.00000 -0.00123 -0.00123 2.21832 A14 1.90255 -0.00002 0.00000 -0.00040 -0.00041 1.90214 A15 1.86421 -0.00001 0.00000 0.00024 0.00024 1.86445 A16 1.99493 -0.00001 0.00000 -0.00029 -0.00029 1.99463 A17 1.54485 -0.00007 0.00000 0.00013 0.00013 1.54497 A18 1.86181 0.00011 0.00000 0.00307 0.00307 1.86488 A19 1.82255 0.00011 0.00000 0.00107 0.00107 1.82361 A20 1.82256 0.00011 0.00000 0.00115 0.00114 1.82370 A21 1.06125 -0.00005 0.00000 -0.00402 -0.00401 1.05724 A22 1.86546 -0.00006 0.00000 0.00001 0.00002 1.86547 A23 1.86548 -0.00006 0.00000 -0.00004 -0.00004 1.86544 A24 1.63421 -0.00006 0.00000 0.00059 0.00059 1.63480 A25 1.72704 0.00007 0.00000 0.00020 0.00020 1.72724 A26 1.73932 -0.00002 0.00000 0.00043 0.00043 1.73975 A27 2.09930 0.00002 0.00000 -0.00020 -0.00020 2.09910 A28 2.01677 -0.00001 0.00000 -0.00034 -0.00034 2.01643 A29 2.08074 -0.00001 0.00000 0.00001 0.00001 2.08075 A30 1.96776 0.00000 0.00000 -0.00018 -0.00018 1.96758 A31 1.90985 0.00000 0.00000 0.00063 0.00064 1.91048 A32 1.87985 -0.00001 0.00000 -0.00017 -0.00017 1.87968 A33 1.94986 -0.00001 0.00000 -0.00081 -0.00082 1.94904 A34 1.90713 -0.00001 0.00000 0.00025 0.00025 1.90738 A35 1.84398 0.00003 0.00000 0.00033 0.00033 1.84430 A36 1.96774 0.00000 0.00000 -0.00015 -0.00015 1.96760 A37 1.94985 -0.00001 0.00000 -0.00082 -0.00082 1.94903 A38 1.90712 -0.00001 0.00000 0.00027 0.00027 1.90739 A39 1.90988 0.00000 0.00000 0.00059 0.00059 1.91048 A40 1.87987 -0.00001 0.00000 -0.00024 -0.00024 1.87963 A41 1.84394 0.00003 0.00000 0.00040 0.00040 1.84434 A42 1.63407 -0.00006 0.00000 0.00110 0.00110 1.63517 A43 1.72689 0.00007 0.00000 0.00071 0.00071 1.72760 A44 1.73925 -0.00002 0.00000 0.00051 0.00050 1.73976 A45 2.09938 0.00002 0.00000 -0.00045 -0.00045 2.09893 A46 2.01682 -0.00001 0.00000 -0.00048 -0.00048 2.01634 A47 2.08078 -0.00001 0.00000 -0.00009 -0.00009 2.08068 A48 2.06777 -0.00002 0.00000 -0.00032 -0.00032 2.06745 A49 2.09924 0.00001 0.00000 0.00013 0.00013 2.09937 A50 2.09015 0.00002 0.00000 0.00031 0.00031 2.09046 A51 2.06771 -0.00002 0.00000 -0.00012 -0.00012 2.06758 A52 2.09927 0.00000 0.00000 0.00005 0.00005 2.09932 A53 2.09017 0.00002 0.00000 0.00028 0.00028 2.09045 A54 2.15484 0.00002 0.00000 0.00102 0.00101 2.15585 A55 2.15475 0.00002 0.00000 0.00107 0.00106 2.15582 D1 2.59178 0.00001 0.00000 0.00185 0.00185 2.59363 D2 -2.59174 -0.00001 0.00000 -0.00200 -0.00199 -2.59374 D3 -1.57955 -0.00002 0.00000 0.00218 0.00218 -1.57737 D4 -0.47988 -0.00003 0.00000 -0.00167 -0.00166 -0.48155 D5 0.47987 0.00003 0.00000 0.00167 0.00166 0.48153 D6 1.57953 0.00001 0.00000 -0.00218 -0.00218 1.57735 D7 1.92807 -0.00007 0.00000 -0.00108 -0.00108 1.92699 D8 -2.24078 -0.00002 0.00000 -0.00052 -0.00052 -2.24130 D9 -0.15927 0.00006 0.00000 0.00050 0.00050 -0.15876 D10 -1.92800 0.00007 0.00000 0.00082 0.00082 -1.92719 D11 2.24081 0.00002 0.00000 0.00036 0.00036 2.24118 D12 0.15932 -0.00006 0.00000 -0.00071 -0.00071 0.15861 D13 -0.00048 0.00000 0.00000 0.00142 0.00142 0.00094 D14 2.51012 -0.00001 0.00000 -0.00189 -0.00189 2.50824 D15 -1.76761 0.00010 0.00000 0.00162 0.00162 -1.76599 D16 -2.51052 0.00001 0.00000 0.00296 0.00296 -2.50756 D17 0.00008 0.00000 0.00000 -0.00034 -0.00034 -0.00026 D18 2.00553 0.00011 0.00000 0.00316 0.00316 2.00870 D19 1.76717 -0.00010 0.00000 -0.00026 -0.00026 1.76690 D20 -2.00542 -0.00011 0.00000 -0.00357 -0.00357 -2.00898 D21 0.00004 0.00000 0.00000 -0.00006 -0.00006 -0.00003 D22 -0.09961 0.00005 0.00000 0.00071 0.00071 -0.09890 D23 -2.69876 0.00004 0.00000 0.00234 0.00234 -2.69643 D24 1.90756 0.00008 0.00000 0.00180 0.00180 1.90937 D25 1.13304 0.00002 0.00000 -0.00001 -0.00001 1.13303 D26 -0.98636 0.00000 0.00000 0.00003 0.00003 -0.98633 D27 -3.11346 -0.00001 0.00000 -0.00016 -0.00016 -3.11362 D28 -2.90608 0.00002 0.00000 -0.00121 -0.00121 -2.90729 D29 1.25771 0.00000 0.00000 -0.00117 -0.00117 1.25653 D30 -0.86940 -0.00001 0.00000 -0.00136 -0.00136 -0.87076 D31 -0.89965 0.00000 0.00000 -0.00115 -0.00116 -0.90081 D32 -3.01905 -0.00002 0.00000 -0.00111 -0.00112 -3.02017 D33 1.13703 -0.00003 0.00000 -0.00130 -0.00131 1.13572 D34 0.09948 -0.00005 0.00000 -0.00016 -0.00016 0.09932 D35 2.69914 -0.00005 0.00000 -0.00337 -0.00337 2.69577 D36 -1.90753 -0.00008 0.00000 -0.00183 -0.00183 -1.90936 D37 -1.13314 -0.00002 0.00000 0.00023 0.00023 -1.13290 D38 0.98628 0.00000 0.00000 0.00014 0.00014 0.98642 D39 3.11335 0.00001 0.00000 0.00040 0.00040 3.11375 D40 2.90599 -0.00002 0.00000 0.00145 0.00145 2.90744 D41 -1.25778 0.00000 0.00000 0.00136 0.00136 -1.25642 D42 0.86929 0.00001 0.00000 0.00161 0.00161 0.87091 D43 0.89958 0.00000 0.00000 0.00137 0.00138 0.90096 D44 3.01900 0.00002 0.00000 0.00128 0.00128 3.02028 D45 -1.13711 0.00003 0.00000 0.00154 0.00154 -1.13557 D46 1.27600 0.00002 0.00000 -0.00487 -0.00487 1.27112 D47 -0.44631 -0.00004 0.00000 -0.00494 -0.00493 -0.45124 D48 -1.27606 -0.00002 0.00000 0.00535 0.00535 -1.27071 D49 0.44623 0.00004 0.00000 0.00528 0.00528 0.45151 D50 -1.22291 -0.00005 0.00000 0.00027 0.00027 -1.22264 D51 0.95844 -0.00006 0.00000 -0.00044 -0.00044 0.95800 D52 2.95488 -0.00003 0.00000 0.00018 0.00018 2.95506 D53 0.56728 0.00000 0.00000 0.00083 0.00083 0.56811 D54 2.74863 -0.00001 0.00000 0.00012 0.00012 2.74874 D55 -1.53811 0.00002 0.00000 0.00074 0.00074 -1.53738 D56 -3.01208 0.00001 0.00000 -0.00045 -0.00045 -3.01252 D57 -0.83073 0.00000 0.00000 -0.00116 -0.00116 -0.83189 D58 1.16571 0.00003 0.00000 -0.00054 -0.00054 1.16517 D59 1.13892 -0.00002 0.00000 -0.00019 -0.00019 1.13873 D60 -1.75894 -0.00003 0.00000 -0.00116 -0.00116 -1.76010 D61 -0.59892 0.00001 0.00000 -0.00096 -0.00096 -0.59988 D62 2.78640 0.00000 0.00000 -0.00192 -0.00193 2.78447 D63 2.99628 0.00000 0.00000 0.00045 0.00045 2.99673 D64 0.09841 -0.00001 0.00000 -0.00052 -0.00052 0.09789 D65 -0.00010 0.00000 0.00000 0.00047 0.00047 0.00037 D66 2.15930 -0.00001 0.00000 0.00051 0.00051 2.15981 D67 -2.08983 0.00001 0.00000 0.00069 0.00069 -2.08914 D68 -2.15947 0.00001 0.00000 0.00040 0.00040 -2.15908 D69 -0.00007 0.00000 0.00000 0.00044 0.00044 0.00037 D70 2.03398 0.00002 0.00000 0.00062 0.00062 2.03460 D71 2.08961 -0.00001 0.00000 0.00032 0.00032 2.08993 D72 -2.03417 -0.00002 0.00000 0.00036 0.00036 -2.03381 D73 -0.00012 0.00000 0.00000 0.00054 0.00054 0.00042 D74 -1.77933 0.00005 0.00000 0.00501 0.00502 -1.77431 D75 0.41236 0.00004 0.00000 0.00466 0.00466 0.41702 D76 2.48441 0.00004 0.00000 0.00473 0.00473 2.48914 D77 1.22289 0.00005 0.00000 -0.00034 -0.00034 1.22255 D78 -0.56706 0.00000 0.00000 -0.00176 -0.00176 -0.56881 D79 3.01192 -0.00001 0.00000 0.00070 0.00070 3.01262 D80 -0.95847 0.00006 0.00000 0.00039 0.00039 -0.95808 D81 -2.74841 0.00001 0.00000 -0.00103 -0.00103 -2.74944 D82 0.83057 0.00001 0.00000 0.00143 0.00143 0.83200 D83 -2.95490 0.00003 0.00000 -0.00026 -0.00026 -2.95516 D84 1.53834 -0.00002 0.00000 -0.00167 -0.00167 1.53667 D85 -1.16586 -0.00002 0.00000 0.00078 0.00078 -1.16508 D86 -0.41220 -0.00004 0.00000 -0.00542 -0.00542 -0.41762 D87 1.77949 -0.00005 0.00000 -0.00577 -0.00577 1.77373 D88 -2.48422 -0.00004 0.00000 -0.00555 -0.00555 -2.48977 D89 -1.13894 0.00002 0.00000 0.00011 0.00011 -1.13882 D90 1.75904 0.00003 0.00000 0.00073 0.00073 1.75976 D91 0.59867 -0.00001 0.00000 0.00174 0.00174 0.60041 D92 -2.78654 0.00000 0.00000 0.00235 0.00235 -2.78419 D93 -2.99613 0.00000 0.00000 -0.00090 -0.00090 -2.99703 D94 -0.09815 0.00001 0.00000 -0.00029 -0.00029 -0.09844 D95 0.00014 0.00000 0.00000 -0.00038 -0.00038 -0.00024 D96 2.89931 0.00001 0.00000 0.00055 0.00055 2.89986 D97 -2.89913 -0.00001 0.00000 -0.00097 -0.00097 -2.90010 D98 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009754 0.001800 NO RMS Displacement 0.001865 0.001200 NO Predicted change in Energy=-2.789738D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.430322 0.000418 0.336003 2 6 0 -0.740200 -0.694625 -0.998716 3 6 0 -0.739819 0.694566 -0.998839 4 1 0 -2.261656 0.000546 1.421629 5 1 0 -0.460541 -1.344851 -1.810820 6 1 0 -0.460498 1.344255 -1.811519 7 1 0 -3.507358 0.000492 0.122432 8 8 0 -1.822606 1.148076 -0.249049 9 8 0 -1.822891 -1.147627 -0.248667 10 6 0 1.176625 -1.364800 0.116811 11 6 0 0.728380 -0.778964 1.440243 12 6 0 0.728496 0.779230 1.439910 13 6 0 1.176345 1.364478 0.116037 14 6 0 2.118833 0.703615 -0.656954 15 6 0 2.118827 -0.704175 -0.656627 16 1 0 1.074817 -2.445050 0.023103 17 1 0 -0.254975 -1.183403 1.704105 18 1 0 -0.254698 1.183912 1.703959 19 1 0 1.074710 2.444722 0.022046 20 1 0 2.684516 1.243877 -1.413600 21 1 0 2.684514 -1.244778 -1.413035 22 1 0 1.416530 -1.141770 2.216365 23 1 0 1.417014 1.142278 2.215581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.262979 0.000000 3 C 2.263061 1.389190 0.000000 4 H 1.098650 2.942136 2.942162 0.000000 5 H 3.209149 1.077272 2.212810 3.937364 0.000000 6 H 3.209043 2.212671 1.077295 3.937382 2.689106 7 H 1.098007 3.065506 3.065658 1.799913 3.851040 8 O 1.424333 2.264762 1.392941 2.073826 3.241764 9 O 1.424366 1.392840 2.264834 2.073814 2.082118 10 C 3.862892 2.316841 3.026289 3.922818 2.529125 11 C 3.435722 2.848221 3.205624 3.090032 3.507588 12 C 3.435592 3.205653 2.847914 3.089934 4.061130 13 C 3.862266 3.025843 2.315906 3.922338 3.705758 14 C 4.709062 3.200928 2.879038 4.899337 3.490099 15 C 4.709196 2.879436 3.200850 4.899430 2.897545 16 H 4.285349 2.720733 3.767553 4.366792 2.632686 17 H 2.829358 2.789191 3.326822 2.346976 3.524630 18 H 2.829364 3.327020 2.789251 2.346901 4.334822 19 H 4.284676 3.767141 2.719885 4.366254 4.480765 20 H 5.546970 3.957095 3.492827 5.835154 4.092760 21 H 5.547179 3.493278 3.957104 5.835302 3.171690 22 H 4.431549 3.897200 4.284800 3.932626 4.447793 23 H 4.431552 4.284797 3.896777 3.932751 5.091456 6 7 8 9 10 6 H 0.000000 7 H 3.850873 0.000000 8 O 2.082099 2.072037 0.000000 9 O 3.241619 2.072033 2.295703 0.000000 10 C 3.706428 4.878909 3.929858 3.029494 0.000000 11 C 4.061459 4.503960 3.615898 3.081771 1.515124 12 C 3.507813 4.503847 3.081680 3.615749 2.558960 13 C 2.528861 4.878276 3.028832 3.929262 2.729279 14 C 2.897653 5.723273 3.987339 4.373897 2.401002 15 C 3.490381 5.723412 4.373997 3.987508 1.386498 16 H 4.481279 5.194889 4.623817 3.186515 1.089075 17 H 4.334848 3.805429 3.421706 2.504587 2.145200 18 H 3.525145 3.805457 2.504767 3.421702 3.326208 19 H 2.632462 5.194198 3.185785 4.623240 3.812064 20 H 3.171676 6.499593 4.656126 5.233840 3.379511 21 H 4.093041 6.499818 5.233999 4.656382 2.151410 22 H 5.091897 5.471197 4.670510 4.070659 2.124953 23 H 4.447851 5.471233 4.070574 4.670457 3.278424 11 12 13 14 15 11 C 0.000000 12 C 1.558194 0.000000 13 C 2.559011 1.515165 0.000000 14 C 2.920554 2.517060 1.386557 0.000000 15 C 2.517101 2.920441 2.400960 1.407790 0.000000 16 H 2.214531 3.538822 3.812014 3.386227 2.140709 17 H 1.095528 2.211095 3.326009 3.843228 3.381960 18 H 2.211079 1.095518 2.145224 3.382048 3.843288 19 H 3.538839 2.214513 1.089079 2.140722 3.386197 20 H 4.007839 3.490620 2.151491 1.088299 2.165161 21 H 3.490650 4.007731 3.379475 2.165153 1.088304 22 H 1.098883 2.183235 3.278772 3.486350 2.989781 23 H 2.183239 1.098875 2.124942 2.989386 3.485901 16 17 18 19 20 16 H 0.000000 17 H 2.487140 0.000000 18 H 4.214528 2.367315 0.000000 19 H 4.889772 4.214342 2.487127 0.000000 20 H 4.273573 4.924671 4.285061 2.468721 0.000000 21 H 2.468657 4.284965 4.924749 4.273563 2.488656 22 H 2.574044 1.748735 2.909358 4.218389 4.525013 23 H 4.218172 2.909630 1.748746 2.573933 3.845495 21 22 23 21 H 0.000000 22 H 3.845898 0.000000 23 H 4.524538 2.284048 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.403145 0.000278 0.418864 2 6 0 0.758555 0.694252 -0.972106 3 6 0 0.758431 -0.694938 -0.971473 4 1 0 2.198207 0.000710 1.498231 5 1 0 0.506139 1.343978 -1.793482 6 1 0 0.506608 -1.345128 -1.792694 7 1 0 3.486730 0.000303 0.241491 8 8 0 1.815576 -1.147821 -0.185582 9 8 0 1.815431 1.147881 -0.186461 10 6 0 -1.194684 1.364655 0.078214 11 6 0 -0.790917 0.779632 1.416243 12 6 0 -0.790738 -0.778561 1.416769 13 6 0 -1.193882 -1.364624 0.078961 14 6 0 -2.110068 -0.704372 -0.725533 15 6 0 -2.110328 0.703418 -0.725986 16 1 0 -1.089990 2.444873 -0.012629 17 1 0 0.182975 1.184413 1.712672 18 1 0 0.183133 -1.182902 1.713828 19 1 0 -1.088960 -2.444899 -0.010975 20 1 0 -2.649989 -1.245162 -1.500404 21 1 0 -2.650458 1.243494 -1.501217 22 1 0 -1.504745 1.142725 2.168677 23 1 0 -1.504787 -1.141323 2.169141 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100683 1.0129558 0.9488516 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 650.5601685734 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:\RS Transition Structures\Exercise 2\Exo_TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000260 0.000347 -0.000062 Ang= 0.05 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) = -500.488668678 A.U. after 9 cycles NFock= 9 Conv=0.69D-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 -0.000095682 0.000001289 -0.000003084 2 6 -0.000031860 0.000128862 -0.000026617 3 6 -0.000075567 -0.000132443 -0.000042689 4 1 0.000016966 -0.000000400 0.000010628 5 1 0.000018264 -0.000018013 0.000027383 6 1 0.000028236 0.000017674 0.000036185 7 1 0.000003140 0.000001621 -0.000014809 8 8 0.000017234 0.000070965 -0.000018190 9 8 0.000006990 -0.000069153 -0.000022135 10 6 0.000088722 0.000006572 0.000019775 11 6 -0.000005366 -0.000001227 -0.000030959 12 6 -0.000007222 0.000003496 -0.000040328 13 6 0.000118865 -0.000014000 0.000026628 14 6 -0.000045271 0.000054769 0.000008423 15 6 -0.000021113 -0.000050653 0.000001319 16 1 -0.000024148 0.000005086 -0.000011861 17 1 0.000004960 0.000010530 0.000045122 18 1 0.000001388 -0.000009775 0.000048389 19 1 -0.000032311 -0.000006550 -0.000016529 20 1 0.000004425 0.000004841 0.000007539 21 1 0.000005196 -0.000003956 0.000008505 22 1 0.000011431 -0.000000100 -0.000006612 23 1 0.000012722 0.000000568 -0.000006085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132443 RMS 0.000039832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049655 RMS 0.000012980 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04020 0.00056 0.00105 0.00209 0.00370 Eigenvalues --- 0.00462 0.01368 0.01439 0.01478 0.01492 Eigenvalues --- 0.01812 0.01977 0.02289 0.02358 0.02509 Eigenvalues --- 0.02906 0.03107 0.03310 0.03319 0.03726 Eigenvalues --- 0.04103 0.04285 0.04725 0.05001 0.05274 Eigenvalues --- 0.05287 0.05447 0.05479 0.06162 0.06462 Eigenvalues --- 0.08225 0.08321 0.08875 0.09331 0.11185 Eigenvalues --- 0.11771 0.12150 0.12713 0.15477 0.16192 Eigenvalues --- 0.16906 0.18890 0.23025 0.23904 0.25516 Eigenvalues --- 0.26021 0.27566 0.28222 0.29802 0.30385 Eigenvalues --- 0.30981 0.32064 0.33286 0.33983 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38804 0.38926 Eigenvalues --- 0.40708 0.40979 0.43198 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D16 D23 1 -0.57061 -0.56266 -0.17088 0.16756 0.14765 D35 R5 D15 D19 D61 1 -0.14448 0.13199 -0.11995 0.11563 -0.10591 RFO step: Lambda0=2.245924328D-07 Lambda=-1.13539165D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00140610 RMS(Int)= 0.00000232 Iteration 2 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000120 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07615 0.00005 0.00000 -0.00001 0.00000 2.07614 R2 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 R3 2.69160 0.00003 0.00000 0.00049 0.00049 2.69209 R4 2.69166 0.00004 0.00000 0.00017 0.00017 2.69183 R5 2.62519 -0.00005 0.00000 0.00004 0.00004 2.62523 R6 2.03575 -0.00001 0.00000 0.00009 0.00009 2.03584 R7 2.63209 0.00002 0.00000 0.00054 0.00054 2.63263 R8 4.37820 0.00004 0.00000 -0.00611 -0.00611 4.37208 R9 2.03579 -0.00001 0.00000 -0.00014 -0.00014 2.03566 R10 2.63228 0.00002 0.00000 -0.00045 -0.00044 2.63183 R11 4.37643 0.00005 0.00000 0.00297 0.00297 4.37940 R12 4.43514 0.00002 0.00000 0.00976 0.00976 4.44491 R13 4.43500 0.00001 0.00000 0.00946 0.00946 4.44446 R14 2.86317 -0.00001 0.00000 0.00015 0.00015 2.86332 R15 2.62010 -0.00003 0.00000 0.00045 0.00045 2.62055 R16 2.05805 0.00000 0.00000 0.00000 0.00000 2.05806 R17 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R18 2.07025 0.00002 0.00000 -0.00002 -0.00002 2.07023 R19 2.07659 0.00000 0.00000 -0.00001 -0.00001 2.07657 R20 2.86325 -0.00001 0.00000 -0.00026 -0.00026 2.86299 R21 2.07023 0.00002 0.00000 0.00008 0.00008 2.07031 R22 2.07657 0.00000 0.00000 0.00006 0.00006 2.07664 R23 2.62021 -0.00005 0.00000 -0.00012 -0.00012 2.62010 R24 2.05806 0.00000 0.00000 -0.00003 -0.00003 2.05803 R25 2.66034 0.00003 0.00000 -0.00006 -0.00005 2.66028 R26 2.05659 0.00000 0.00000 0.00002 0.00002 2.05661 R27 2.05660 0.00000 0.00000 -0.00003 -0.00003 2.05657 A1 1.92068 0.00002 0.00000 0.00020 0.00020 1.92088 A2 1.91802 -0.00001 0.00000 -0.00025 -0.00025 1.91777 A3 1.91796 -0.00001 0.00000 0.00006 0.00006 1.91802 A4 1.91619 0.00000 0.00000 -0.00014 -0.00014 1.91606 A5 1.91615 0.00000 0.00000 0.00010 0.00010 1.91625 A6 1.87431 0.00000 0.00000 0.00002 0.00002 1.87433 A7 2.21861 0.00001 0.00000 -0.00080 -0.00080 2.21781 A8 1.90233 0.00001 0.00000 -0.00039 -0.00040 1.90194 A9 1.86406 0.00000 0.00000 0.00107 0.00107 1.86513 A10 1.99483 -0.00002 0.00000 -0.00067 -0.00067 1.99415 A11 1.54439 -0.00002 0.00000 0.00099 0.00099 1.54538 A12 1.86477 0.00000 0.00000 0.00098 0.00098 1.86575 A13 2.21832 0.00001 0.00000 0.00073 0.00073 2.21905 A14 1.90214 0.00002 0.00000 0.00060 0.00060 1.90274 A15 1.86445 0.00000 0.00000 -0.00096 -0.00096 1.86349 A16 1.99463 -0.00002 0.00000 0.00031 0.00031 1.99495 A17 1.54497 -0.00002 0.00000 -0.00202 -0.00202 1.54295 A18 1.86488 0.00000 0.00000 0.00045 0.00045 1.86532 A19 1.82361 0.00001 0.00000 -0.00016 -0.00016 1.82345 A20 1.82370 0.00001 0.00000 -0.00062 -0.00062 1.82308 A21 1.05724 -0.00001 0.00000 -0.00270 -0.00270 1.05454 A22 1.86547 -0.00002 0.00000 -0.00007 -0.00007 1.86541 A23 1.86544 -0.00001 0.00000 0.00011 0.00012 1.86555 A24 1.63480 0.00000 0.00000 0.00190 0.00191 1.63670 A25 1.72724 0.00000 0.00000 0.00084 0.00085 1.72809 A26 1.73975 -0.00001 0.00000 -0.00042 -0.00042 1.73933 A27 2.09910 0.00000 0.00000 -0.00081 -0.00082 2.09829 A28 2.01643 0.00000 0.00000 -0.00019 -0.00019 2.01624 A29 2.08075 0.00000 0.00000 -0.00003 -0.00003 2.08072 A30 1.96758 0.00000 0.00000 0.00000 0.00000 1.96758 A31 1.91048 0.00001 0.00000 0.00065 0.00065 1.91113 A32 1.87968 -0.00001 0.00000 -0.00043 -0.00043 1.87925 A33 1.94904 -0.00001 0.00000 -0.00019 -0.00019 1.94885 A34 1.90738 0.00000 0.00000 -0.00007 -0.00007 1.90731 A35 1.84430 0.00000 0.00000 0.00003 0.00003 1.84433 A36 1.96760 0.00000 0.00000 -0.00011 -0.00011 1.96748 A37 1.94903 -0.00001 0.00000 -0.00013 -0.00013 1.94890 A38 1.90739 0.00000 0.00000 -0.00013 -0.00013 1.90726 A39 1.91048 0.00001 0.00000 0.00064 0.00065 1.91112 A40 1.87963 -0.00001 0.00000 -0.00009 -0.00009 1.87954 A41 1.84434 0.00000 0.00000 -0.00019 -0.00019 1.84415 A42 1.63517 0.00000 0.00000 -0.00009 -0.00009 1.63509 A43 1.72760 0.00000 0.00000 -0.00098 -0.00098 1.72662 A44 1.73976 -0.00001 0.00000 -0.00052 -0.00052 1.73924 A45 2.09893 0.00001 0.00000 0.00015 0.00014 2.09907 A46 2.01634 0.00000 0.00000 0.00025 0.00025 2.01659 A47 2.08068 0.00000 0.00000 0.00031 0.00031 2.08099 A48 2.06745 0.00000 0.00000 0.00023 0.00023 2.06768 A49 2.09937 0.00000 0.00000 -0.00011 -0.00011 2.09927 A50 2.09046 0.00000 0.00000 0.00003 0.00003 2.09049 A51 2.06758 -0.00001 0.00000 -0.00045 -0.00045 2.06713 A52 2.09932 0.00000 0.00000 0.00019 0.00019 2.09951 A53 2.09045 0.00001 0.00000 0.00013 0.00013 2.09058 A54 2.15585 0.00001 0.00000 -0.00013 -0.00014 2.15571 A55 2.15582 0.00001 0.00000 0.00043 0.00042 2.15624 D1 2.59363 0.00000 0.00000 0.00168 0.00168 2.59530 D2 -2.59374 0.00000 0.00000 -0.00127 -0.00126 -2.59500 D3 -1.57737 0.00001 0.00000 0.00147 0.00147 -1.57589 D4 -0.48155 0.00001 0.00000 -0.00147 -0.00147 -0.48301 D5 0.48153 0.00000 0.00000 0.00138 0.00138 0.48291 D6 1.57735 -0.00001 0.00000 -0.00156 -0.00156 1.57579 D7 1.92699 -0.00002 0.00000 0.00175 0.00175 1.92875 D8 -2.24130 0.00001 0.00000 0.00175 0.00175 -2.23955 D9 -0.15876 0.00001 0.00000 0.00181 0.00181 -0.15695 D10 -1.92719 0.00002 0.00000 -0.00077 -0.00077 -1.92796 D11 2.24118 0.00000 0.00000 -0.00112 -0.00112 2.24005 D12 0.15861 0.00000 0.00000 -0.00103 -0.00103 0.15758 D13 0.00094 -0.00001 0.00000 -0.00492 -0.00492 -0.00398 D14 2.50824 0.00001 0.00000 -0.00207 -0.00207 2.50617 D15 -1.76599 0.00002 0.00000 -0.00176 -0.00176 -1.76775 D16 -2.50756 -0.00002 0.00000 -0.00157 -0.00157 -2.50913 D17 -0.00026 0.00000 0.00000 0.00128 0.00128 0.00102 D18 2.00870 0.00001 0.00000 0.00159 0.00159 2.01029 D19 1.76690 -0.00002 0.00000 -0.00308 -0.00308 1.76383 D20 -2.00898 0.00000 0.00000 -0.00023 -0.00023 -2.00921 D21 -0.00003 0.00000 0.00000 0.00009 0.00009 0.00006 D22 -0.09890 0.00000 0.00000 -0.00014 -0.00014 -0.09904 D23 -2.69643 -0.00002 0.00000 0.00280 0.00280 -2.69363 D24 1.90937 0.00001 0.00000 0.00143 0.00142 1.91079 D25 1.13303 0.00000 0.00000 -0.00058 -0.00058 1.13244 D26 -0.98633 0.00000 0.00000 -0.00032 -0.00032 -0.98665 D27 -3.11362 0.00000 0.00000 -0.00042 -0.00042 -3.11404 D28 -2.90729 0.00000 0.00000 -0.00085 -0.00085 -2.90815 D29 1.25653 0.00000 0.00000 -0.00059 -0.00059 1.25594 D30 -0.87076 0.00001 0.00000 -0.00069 -0.00069 -0.87145 D31 -0.90081 -0.00002 0.00000 -0.00113 -0.00113 -0.90195 D32 -3.02017 -0.00002 0.00000 -0.00087 -0.00087 -3.02104 D33 1.13572 -0.00002 0.00000 -0.00097 -0.00097 1.13475 D34 0.09932 0.00000 0.00000 -0.00190 -0.00190 0.09741 D35 2.69577 0.00002 0.00000 0.00070 0.00070 2.69647 D36 -1.90936 -0.00001 0.00000 -0.00131 -0.00131 -1.91067 D37 -1.13290 0.00000 0.00000 -0.00002 -0.00002 -1.13292 D38 0.98642 0.00000 0.00000 -0.00006 -0.00006 0.98636 D39 3.11375 0.00000 0.00000 -0.00017 -0.00017 3.11358 D40 2.90744 -0.00001 0.00000 0.00014 0.00014 2.90758 D41 -1.25642 0.00000 0.00000 0.00010 0.00010 -1.25632 D42 0.87091 -0.00001 0.00000 -0.00001 -0.00001 0.87090 D43 0.90096 0.00002 0.00000 0.00042 0.00042 0.90138 D44 3.02028 0.00002 0.00000 0.00038 0.00038 3.02066 D45 -1.13557 0.00002 0.00000 0.00026 0.00026 -1.13531 D46 1.27112 -0.00001 0.00000 -0.00557 -0.00557 1.26555 D47 -0.45124 -0.00001 0.00000 -0.00446 -0.00446 -0.45570 D48 -1.27071 0.00001 0.00000 0.00336 0.00336 -1.26735 D49 0.45151 0.00001 0.00000 0.00302 0.00302 0.45454 D50 -1.22264 0.00000 0.00000 0.00084 0.00084 -1.22180 D51 0.95800 0.00000 0.00000 0.00108 0.00108 0.95908 D52 2.95506 0.00000 0.00000 0.00122 0.00121 2.95628 D53 0.56811 0.00000 0.00000 0.00283 0.00283 0.57094 D54 2.74874 0.00000 0.00000 0.00308 0.00308 2.75182 D55 -1.53738 0.00000 0.00000 0.00321 0.00321 -1.53416 D56 -3.01252 0.00001 0.00000 0.00038 0.00038 -3.01214 D57 -0.83189 0.00001 0.00000 0.00063 0.00062 -0.83127 D58 1.16517 0.00001 0.00000 0.00076 0.00076 1.16593 D59 1.13873 0.00000 0.00000 0.00024 0.00024 1.13897 D60 -1.76010 0.00000 0.00000 0.00080 0.00080 -1.75930 D61 -0.59988 0.00000 0.00000 -0.00233 -0.00233 -0.60221 D62 2.78447 0.00000 0.00000 -0.00177 -0.00177 2.78270 D63 2.99673 -0.00001 0.00000 0.00026 0.00026 2.99699 D64 0.09789 -0.00001 0.00000 0.00082 0.00082 0.09872 D65 0.00037 0.00000 0.00000 -0.00209 -0.00209 -0.00172 D66 2.15981 0.00001 0.00000 -0.00142 -0.00142 2.15839 D67 -2.08914 0.00001 0.00000 -0.00181 -0.00181 -2.09096 D68 -2.15908 -0.00001 0.00000 -0.00280 -0.00281 -2.16188 D69 0.00037 0.00000 0.00000 -0.00214 -0.00214 -0.00177 D70 2.03460 0.00000 0.00000 -0.00253 -0.00253 2.03207 D71 2.08993 -0.00001 0.00000 -0.00268 -0.00268 2.08725 D72 -2.03381 0.00000 0.00000 -0.00201 -0.00201 -2.03583 D73 0.00042 0.00000 0.00000 -0.00240 -0.00240 -0.00199 D74 -1.77431 0.00001 0.00000 0.00502 0.00502 -1.76929 D75 0.41702 0.00001 0.00000 0.00537 0.00537 0.42239 D76 2.48914 0.00001 0.00000 0.00520 0.00520 2.49434 D77 1.22255 0.00000 0.00000 -0.00012 -0.00012 1.22243 D78 -0.56881 0.00000 0.00000 0.00106 0.00106 -0.56775 D79 3.01262 -0.00001 0.00000 -0.00070 -0.00070 3.01192 D80 -0.95808 0.00000 0.00000 -0.00036 -0.00036 -0.95843 D81 -2.74944 0.00000 0.00000 0.00082 0.00082 -2.74862 D82 0.83200 -0.00001 0.00000 -0.00094 -0.00094 0.83106 D83 -2.95516 0.00000 0.00000 -0.00041 -0.00041 -2.95557 D84 1.53667 0.00000 0.00000 0.00076 0.00076 1.53743 D85 -1.16508 -0.00001 0.00000 -0.00099 -0.00099 -1.16608 D86 -0.41762 -0.00001 0.00000 -0.00212 -0.00212 -0.41974 D87 1.77373 -0.00001 0.00000 -0.00188 -0.00188 1.77184 D88 -2.48977 -0.00001 0.00000 -0.00178 -0.00178 -2.49155 D89 -1.13882 0.00000 0.00000 0.00019 0.00019 -1.13863 D90 1.75976 0.00000 0.00000 0.00088 0.00088 1.76065 D91 0.60041 0.00000 0.00000 -0.00048 -0.00048 0.59993 D92 -2.78419 0.00000 0.00000 0.00021 0.00021 -2.78398 D93 -2.99703 0.00001 0.00000 0.00132 0.00132 -2.99571 D94 -0.09844 0.00001 0.00000 0.00201 0.00201 -0.09643 D95 -0.00024 0.00000 0.00000 0.00123 0.00123 0.00099 D96 2.89986 0.00000 0.00000 0.00068 0.00068 2.90054 D97 -2.90010 0.00000 0.00000 0.00056 0.00056 -2.89954 D98 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.007434 0.001800 NO RMS Displacement 0.001406 0.001200 NO Predicted change in Energy=-4.553977D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.432043 -0.000207 0.334566 2 6 0 -0.739328 -0.695059 -0.997638 3 6 0 -0.740279 0.694151 -0.998509 4 1 0 -2.265590 0.000307 1.420531 5 1 0 -0.460432 -1.344795 -1.810460 6 1 0 -0.459323 1.344257 -1.810197 7 1 0 -3.508600 -0.000260 0.118589 8 8 0 -1.823200 1.147733 -0.249395 9 8 0 -1.823019 -1.148270 -0.248630 10 6 0 1.174936 -1.364243 0.116166 11 6 0 0.729602 -0.778536 1.440726 12 6 0 0.729666 0.779621 1.440568 13 6 0 1.177294 1.364821 0.116757 14 6 0 2.118692 0.703503 -0.657063 15 6 0 2.118100 -0.704257 -0.657073 16 1 0 1.072532 -2.444452 0.022623 17 1 0 -0.253024 -1.182837 1.707453 18 1 0 -0.253417 1.184125 1.705479 19 1 0 1.075119 2.444956 0.022287 20 1 0 2.684463 1.243746 -1.413675 21 1 0 2.683383 -1.245031 -1.413637 22 1 0 1.419963 -1.141332 2.214877 23 1 0 1.418548 1.142479 2.216052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263377 0.000000 3 C 2.263026 1.389211 0.000000 4 H 1.098648 2.942882 2.942745 0.000000 5 H 3.208785 1.077320 2.212437 3.937917 0.000000 6 H 3.209239 2.213021 1.077224 3.937817 2.689052 7 H 1.098008 3.065547 3.064917 1.800036 3.849718 8 O 1.424593 2.265068 1.392706 2.073873 3.241413 9 O 1.424456 1.393126 2.264765 2.073932 2.081965 10 C 3.862459 2.313606 3.024489 3.924358 2.527191 11 C 3.438806 2.847867 3.206123 3.094863 3.508139 12 C 3.439153 3.205850 2.849059 3.095043 4.061854 13 C 3.864978 3.026289 2.317477 3.926216 3.706526 14 C 4.710385 3.200039 2.879303 4.902327 3.489661 15 C 4.709866 2.877666 3.200383 4.901998 2.896449 16 H 4.284120 2.717378 3.765610 4.367385 2.630478 17 H 2.834000 2.791404 3.329073 2.352143 3.527741 18 H 2.833453 3.327805 2.790817 2.351906 4.335910 19 H 4.286785 3.767248 2.720847 4.369408 4.480970 20 H 5.548188 3.956563 3.493318 5.837969 4.092475 21 H 5.547376 3.491486 3.956541 5.837440 3.170331 22 H 4.435728 3.896402 4.285031 3.939241 4.447541 23 H 4.435400 4.284948 3.898068 3.938310 5.092141 6 7 8 9 10 6 H 0.000000 7 H 3.850458 0.000000 8 O 2.082039 2.072166 0.000000 9 O 3.242043 2.072187 2.296003 0.000000 10 C 3.703735 4.878111 3.928420 3.027781 0.000000 11 C 4.060579 4.507340 3.617156 3.083261 1.515201 12 C 3.507134 4.507632 3.083603 3.617506 2.558995 13 C 2.528259 4.880682 3.030538 3.930777 2.729065 14 C 2.895937 5.723927 3.987737 4.374125 2.400861 15 C 3.488440 5.723375 4.373776 3.987028 1.386737 16 H 4.478853 5.193270 4.622018 3.184004 1.089077 17 H 4.336199 3.810742 3.424363 2.508453 2.145733 18 H 3.525340 3.810146 2.507404 3.423778 3.325701 19 H 2.631359 5.196040 3.186981 4.624270 3.811663 20 H 3.170288 6.499954 4.656586 5.234163 3.379451 21 H 4.091244 6.499063 5.233553 4.655563 2.151725 22 H 5.090294 5.476057 4.672319 4.072572 2.124692 23 H 4.447224 5.475582 4.072761 4.672252 3.279104 11 12 13 14 15 11 C 0.000000 12 C 1.558157 0.000000 13 C 2.558770 1.515027 0.000000 14 C 2.920057 2.516991 1.386495 0.000000 15 C 2.516786 2.920572 2.401044 1.407761 0.000000 16 H 2.214473 3.538752 3.811875 3.386155 2.140906 17 H 1.095516 2.210916 3.326663 3.843729 3.382640 18 H 2.210986 1.095561 2.145605 3.382234 3.843401 19 H 3.538680 2.214543 1.089062 2.140846 3.386279 20 H 4.007333 3.490465 2.151380 1.088311 2.165162 21 H 3.490311 4.007831 3.379606 2.165194 1.088287 22 H 1.098876 2.183145 3.277468 3.484204 2.987730 23 H 2.183135 1.098908 2.124777 2.989597 3.486353 16 17 18 19 20 16 H 0.000000 17 H 2.487453 0.000000 18 H 4.213872 2.366963 0.000000 19 H 4.889409 4.214811 2.487537 0.000000 20 H 4.273649 4.925299 4.285302 2.468781 0.000000 21 H 2.469067 4.285739 4.924884 4.273687 2.488777 22 H 2.573870 1.748739 2.909886 4.217562 4.522604 23 H 4.218641 2.908595 1.748681 2.574295 3.845479 21 22 23 21 H 0.000000 22 H 3.843579 0.000000 23 H 4.524892 2.283812 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.404655 -0.001065 0.418413 2 6 0 0.758268 0.695944 -0.969557 3 6 0 0.758834 -0.693264 -0.972062 4 1 0 2.201494 -0.002814 1.498112 5 1 0 0.507274 1.346740 -1.790583 6 1 0 0.505355 -1.342309 -1.793585 7 1 0 3.487913 -0.001119 0.239045 8 8 0 1.815611 -1.148104 -0.187223 9 8 0 1.816088 1.147896 -0.183710 10 6 0 -1.192444 1.364451 0.079535 11 6 0 -0.792429 0.777019 1.417723 12 6 0 -0.792953 -0.781137 1.415693 13 6 0 -1.195633 -1.364611 0.076771 14 6 0 -2.110069 -0.702055 -0.727714 15 6 0 -2.109057 0.705704 -0.726015 16 1 0 -1.086606 2.444735 -0.009188 17 1 0 0.180713 1.180669 1.718082 18 1 0 0.180467 -1.186289 1.713283 19 1 0 -1.090637 -2.444668 -0.015478 20 1 0 -2.650033 -1.241206 -1.503713 21 1 0 -2.648214 1.247569 -1.500652 22 1 0 -1.508522 1.139127 2.168468 23 1 0 -1.507829 -1.144684 2.166949 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100632 1.0126552 0.9485886 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 650.5172961293 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:\RS Transition Structures\Exercise 2\Exo_TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000895 0.000198 0.000209 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) = -500.488668762 A.U. after 9 cycles NFock= 9 Conv=0.50D-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 0.000043241 -0.000006016 -0.000038690 2 6 -0.000091593 -0.000017872 -0.000018690 3 6 0.000089410 0.000031110 0.000042241 4 1 0.000014110 -0.000000111 0.000001954 5 1 0.000020342 -0.000003653 0.000019321 6 1 -0.000023209 0.000003949 -0.000018825 7 1 0.000000774 -0.000006674 -0.000004572 8 8 -0.000031697 -0.000054139 0.000008788 9 8 0.000006371 0.000047514 0.000022747 10 6 0.000054301 0.000024612 0.000017532 11 6 0.000004698 -0.000010040 -0.000008529 12 6 0.000007827 0.000000930 0.000031319 13 6 -0.000069407 0.000008060 -0.000014191 14 6 0.000051712 -0.000017920 -0.000016829 15 6 -0.000050050 0.000002180 0.000008263 16 1 -0.000015923 0.000003141 -0.000015338 17 1 -0.000020249 -0.000007407 -0.000005414 18 1 -0.000002106 0.000005054 -0.000017083 19 1 0.000018322 0.000003207 0.000005198 20 1 0.000002035 -0.000002490 0.000001519 21 1 -0.000002179 -0.000000976 -0.000003192 22 1 -0.000001995 0.000000943 0.000003130 23 1 -0.000004735 -0.000003402 -0.000000660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091593 RMS 0.000026870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048408 RMS 0.000008616 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 --- -0.03915 0.00069 0.00121 0.00213 0.00373 Eigenvalues --- 0.00510 0.01368 0.01411 0.01473 0.01492 Eigenvalues --- 0.01795 0.01980 0.02293 0.02353 0.02514 Eigenvalues --- 0.02901 0.03109 0.03312 0.03324 0.03727 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 0.09338 0.11185 Eigenvalues --- 0.11771 0.12152 0.12715 0.15479 0.16199 Eigenvalues --- 0.16907 0.18890 0.23008 0.23907 0.25520 Eigenvalues --- 0.26021 0.27565 0.28223 0.29804 0.30385 Eigenvalues --- 0.30981 0.32065 0.33287 0.33982 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38805 0.38926 Eigenvalues --- 0.40716 0.40978 0.43200 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D16 D23 1 0.57083 0.55915 0.17374 -0.16937 -0.15029 D35 R5 D15 D19 D61 1 0.14602 -0.13138 0.11888 -0.11346 0.10729 RFO step: Lambda0=6.344981481D-09 Lambda=-6.36378443D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00080853 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07614 0.00000 0.00000 0.00000 0.00000 2.07614 R2 2.07493 0.00000 0.00000 0.00002 0.00002 2.07496 R3 2.69209 -0.00004 0.00000 -0.00029 -0.00029 2.69180 R4 2.69183 -0.00005 0.00000 0.00012 0.00012 2.69195 R5 2.62523 0.00000 0.00000 0.00000 0.00000 2.62523 R6 2.03584 -0.00001 0.00000 -0.00016 -0.00016 2.03568 R7 2.63263 -0.00003 0.00000 -0.00069 -0.00069 2.63194 R8 4.37208 0.00000 0.00000 0.00587 0.00587 4.37795 R9 2.03566 0.00001 0.00000 0.00015 0.00015 2.03581 R10 2.63183 -0.00001 0.00000 0.00064 0.00064 2.63247 R11 4.37940 -0.00002 0.00000 -0.00596 -0.00596 4.37344 R12 4.44491 -0.00001 0.00000 0.00133 0.00133 4.44624 R13 4.44446 0.00000 0.00000 0.00130 0.00130 4.44575 R14 2.86332 -0.00001 0.00000 -0.00028 -0.00028 2.86304 R15 2.62055 -0.00003 0.00000 -0.00039 -0.00039 2.62016 R16 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05803 R17 2.94449 0.00000 0.00000 0.00003 0.00003 2.94452 R18 2.07023 0.00001 0.00000 0.00009 0.00009 2.07032 R19 2.07657 0.00000 0.00000 0.00005 0.00005 2.07663 R20 2.86299 0.00001 0.00000 0.00027 0.00027 2.86326 R21 2.07031 0.00000 0.00000 -0.00006 -0.00006 2.07025 R22 2.07664 0.00000 0.00000 -0.00006 -0.00006 2.07658 R23 2.62010 0.00004 0.00000 0.00038 0.00038 2.62048 R24 2.05803 0.00000 0.00000 0.00002 0.00002 2.05805 R25 2.66028 -0.00001 0.00000 -0.00001 -0.00001 2.66027 R26 2.05661 0.00000 0.00000 -0.00004 -0.00004 2.05657 R27 2.05657 0.00000 0.00000 0.00004 0.00004 2.05660 A1 1.92088 0.00000 0.00000 0.00000 0.00000 1.92088 A2 1.91777 0.00000 0.00000 0.00020 0.00020 1.91797 A3 1.91802 0.00000 0.00000 -0.00022 -0.00022 1.91780 A4 1.91606 0.00000 0.00000 0.00016 0.00016 1.91621 A5 1.91625 -0.00001 0.00000 -0.00017 -0.00017 1.91609 A6 1.87433 0.00001 0.00000 0.00004 0.00003 1.87437 A7 2.21781 0.00000 0.00000 0.00110 0.00109 2.21890 A8 1.90194 0.00000 0.00000 0.00067 0.00067 1.90261 A9 1.86513 -0.00001 0.00000 -0.00136 -0.00136 1.86377 A10 1.99415 0.00000 0.00000 0.00066 0.00066 1.99481 A11 1.54538 -0.00001 0.00000 -0.00212 -0.00211 1.54326 A12 1.86575 0.00000 0.00000 -0.00037 -0.00037 1.86538 A13 2.21905 0.00000 0.00000 -0.00094 -0.00095 2.21810 A14 1.90274 -0.00002 0.00000 -0.00070 -0.00070 1.90204 A15 1.86349 0.00001 0.00000 0.00136 0.00135 1.86484 A16 1.99495 0.00001 0.00000 -0.00066 -0.00066 1.99428 A17 1.54295 0.00000 0.00000 0.00194 0.00194 1.54489 A18 1.86532 0.00001 0.00000 0.00039 0.00039 1.86571 A19 1.82345 0.00000 0.00000 -0.00049 -0.00049 1.82296 A20 1.82308 0.00000 0.00000 -0.00006 -0.00006 1.82302 A21 1.05454 0.00001 0.00000 -0.00032 -0.00032 1.05422 A22 1.86541 0.00001 0.00000 0.00017 0.00017 1.86557 A23 1.86555 0.00000 0.00000 -0.00009 -0.00009 1.86546 A24 1.63670 0.00000 0.00000 -0.00121 -0.00121 1.63549 A25 1.72809 0.00000 0.00000 -0.00123 -0.00123 1.72686 A26 1.73933 -0.00001 0.00000 -0.00023 -0.00023 1.73910 A27 2.09829 0.00001 0.00000 0.00064 0.00064 2.09893 A28 2.01624 0.00000 0.00000 0.00032 0.00032 2.01656 A29 2.08072 0.00000 0.00000 0.00023 0.00023 2.08095 A30 1.96758 0.00000 0.00000 -0.00008 -0.00008 1.96750 A31 1.91113 0.00000 0.00000 0.00006 0.00006 1.91119 A32 1.87925 0.00000 0.00000 0.00019 0.00019 1.87944 A33 1.94885 0.00000 0.00000 0.00004 0.00004 1.94889 A34 1.90731 0.00000 0.00000 -0.00006 -0.00006 1.90725 A35 1.84433 0.00000 0.00000 -0.00015 -0.00015 1.84418 A36 1.96748 0.00000 0.00000 0.00005 0.00005 1.96754 A37 1.94890 0.00000 0.00000 -0.00002 -0.00002 1.94888 A38 1.90726 0.00000 0.00000 0.00003 0.00003 1.90729 A39 1.91112 -0.00001 0.00000 -0.00001 -0.00001 1.91111 A40 1.87954 0.00000 0.00000 -0.00019 -0.00019 1.87935 A41 1.84415 0.00000 0.00000 0.00014 0.00014 1.84429 A42 1.63509 0.00000 0.00000 0.00127 0.00127 1.63636 A43 1.72662 0.00000 0.00000 0.00117 0.00117 1.72779 A44 1.73924 0.00001 0.00000 0.00005 0.00005 1.73929 A45 2.09907 0.00000 0.00000 -0.00058 -0.00058 2.09849 A46 2.01659 0.00000 0.00000 -0.00027 -0.00027 2.01632 A47 2.08099 0.00000 0.00000 -0.00026 -0.00026 2.08074 A48 2.06768 -0.00002 0.00000 -0.00046 -0.00046 2.06722 A49 2.09927 0.00001 0.00000 0.00020 0.00020 2.09946 A50 2.09049 0.00001 0.00000 0.00008 0.00008 2.09057 A51 2.06713 0.00002 0.00000 0.00044 0.00044 2.06757 A52 2.09951 -0.00001 0.00000 -0.00019 -0.00019 2.09931 A53 2.09058 -0.00001 0.00000 -0.00006 -0.00006 2.09051 A54 2.15571 0.00000 0.00000 0.00034 0.00034 2.15604 A55 2.15624 -0.00001 0.00000 -0.00018 -0.00018 2.15606 D1 2.59530 -0.00001 0.00000 -0.00005 -0.00005 2.59525 D2 -2.59500 0.00000 0.00000 -0.00048 -0.00048 -2.59548 D3 -1.57589 -0.00001 0.00000 0.00027 0.00027 -1.57562 D4 -0.48301 -0.00001 0.00000 -0.00015 -0.00015 -0.48317 D5 0.48291 0.00000 0.00000 0.00030 0.00030 0.48321 D6 1.57579 0.00000 0.00000 -0.00012 -0.00012 1.57567 D7 1.92875 0.00000 0.00000 -0.00022 -0.00022 1.92853 D8 -2.23955 0.00000 0.00000 0.00001 0.00001 -2.23954 D9 -0.15695 0.00000 0.00000 -0.00008 -0.00008 -0.15703 D10 -1.92796 -0.00001 0.00000 -0.00111 -0.00111 -1.92907 D11 2.24005 0.00000 0.00000 -0.00086 -0.00086 2.23920 D12 0.15758 0.00000 0.00000 -0.00098 -0.00098 0.15660 D13 -0.00398 0.00002 0.00000 0.00664 0.00664 0.00265 D14 2.50617 0.00000 0.00000 0.00254 0.00254 2.50871 D15 -1.76775 0.00001 0.00000 0.00335 0.00335 -1.76439 D16 -2.50913 0.00001 0.00000 0.00238 0.00238 -2.50675 D17 0.00102 -0.00001 0.00000 -0.00172 -0.00172 -0.00070 D18 2.01029 0.00000 0.00000 -0.00091 -0.00091 2.00938 D19 1.76383 0.00001 0.00000 0.00319 0.00318 1.76701 D20 -2.00921 -0.00001 0.00000 -0.00092 -0.00092 -2.01012 D21 0.00006 0.00000 0.00000 -0.00010 -0.00010 -0.00004 D22 -0.09904 0.00001 0.00000 0.00166 0.00166 -0.09739 D23 -2.69363 0.00000 0.00000 -0.00217 -0.00217 -2.69580 D24 1.91079 0.00001 0.00000 0.00021 0.00021 1.91100 D25 1.13244 0.00001 0.00000 0.00037 0.00037 1.13281 D26 -0.98665 0.00000 0.00000 0.00019 0.00019 -0.98646 D27 -3.11404 0.00000 0.00000 0.00039 0.00039 -3.11366 D28 -2.90815 0.00001 0.00000 0.00047 0.00047 -2.90767 D29 1.25594 0.00000 0.00000 0.00030 0.00030 1.25624 D30 -0.87145 0.00000 0.00000 0.00049 0.00050 -0.87095 D31 -0.90195 0.00001 0.00000 0.00044 0.00044 -0.90150 D32 -3.02104 0.00000 0.00000 0.00027 0.00027 -3.02077 D33 1.13475 0.00000 0.00000 0.00046 0.00046 1.13522 D34 0.09741 0.00001 0.00000 0.00110 0.00110 0.09851 D35 2.69647 -0.00001 0.00000 -0.00253 -0.00253 2.69393 D36 -1.91067 0.00000 0.00000 -0.00034 -0.00034 -1.91102 D37 -1.13292 0.00000 0.00000 0.00036 0.00035 -1.13256 D38 0.98636 0.00000 0.00000 0.00025 0.00025 0.98661 D39 3.11358 0.00000 0.00000 0.00034 0.00034 3.11392 D40 2.90758 0.00000 0.00000 0.00038 0.00038 2.90796 D41 -1.25632 0.00000 0.00000 0.00027 0.00027 -1.25605 D42 0.87090 0.00000 0.00000 0.00036 0.00036 0.87126 D43 0.90138 -0.00001 0.00000 0.00041 0.00041 0.90178 D44 3.02066 -0.00001 0.00000 0.00030 0.00030 3.02096 D45 -1.13531 -0.00001 0.00000 0.00039 0.00039 -1.13492 D46 1.26555 0.00000 0.00000 0.00080 0.00080 1.26635 D47 -0.45570 0.00000 0.00000 0.00066 0.00066 -0.45504 D48 -1.26735 0.00000 0.00000 0.00166 0.00166 -1.26569 D49 0.45454 0.00000 0.00000 0.00107 0.00107 0.45560 D50 -1.22180 0.00000 0.00000 -0.00035 -0.00035 -1.22215 D51 0.95908 0.00000 0.00000 -0.00031 -0.00031 0.95877 D52 2.95628 0.00000 0.00000 -0.00035 -0.00035 2.95593 D53 0.57094 0.00000 0.00000 -0.00241 -0.00241 0.56854 D54 2.75182 0.00000 0.00000 -0.00237 -0.00237 2.74945 D55 -1.53416 0.00000 0.00000 -0.00241 -0.00241 -1.53658 D56 -3.01214 0.00001 0.00000 0.00046 0.00046 -3.01168 D57 -0.83127 0.00001 0.00000 0.00050 0.00050 -0.83076 D58 1.16593 0.00001 0.00000 0.00046 0.00046 1.16639 D59 1.13897 0.00001 0.00000 -0.00017 -0.00017 1.13880 D60 -1.75930 0.00000 0.00000 -0.00100 -0.00100 -1.76030 D61 -0.60221 0.00001 0.00000 0.00186 0.00186 -0.60035 D62 2.78270 0.00000 0.00000 0.00103 0.00103 2.78373 D63 2.99699 0.00000 0.00000 -0.00115 -0.00115 2.99584 D64 0.09872 -0.00001 0.00000 -0.00198 -0.00198 0.09674 D65 -0.00172 0.00000 0.00000 0.00254 0.00254 0.00082 D66 2.15839 -0.00001 0.00000 0.00254 0.00254 2.16093 D67 -2.09096 0.00000 0.00000 0.00272 0.00272 -2.08824 D68 -2.16188 0.00001 0.00000 0.00249 0.00249 -2.15939 D69 -0.00177 0.00000 0.00000 0.00249 0.00249 0.00072 D70 2.03207 0.00000 0.00000 0.00267 0.00267 2.03474 D71 2.08725 0.00000 0.00000 0.00269 0.00269 2.08993 D72 -2.03583 0.00000 0.00000 0.00269 0.00269 -2.03313 D73 -0.00199 0.00000 0.00000 0.00287 0.00287 0.00088 D74 -1.76929 0.00000 0.00000 -0.00167 -0.00167 -1.77096 D75 0.42239 0.00000 0.00000 -0.00171 -0.00171 0.42069 D76 2.49434 0.00000 0.00000 -0.00185 -0.00185 2.49249 D77 1.22243 0.00000 0.00000 -0.00036 -0.00036 1.22207 D78 -0.56775 0.00000 0.00000 -0.00240 -0.00240 -0.57015 D79 3.01192 0.00001 0.00000 0.00029 0.00029 3.01221 D80 -0.95843 0.00000 0.00000 -0.00036 -0.00036 -0.95880 D81 -2.74862 0.00000 0.00000 -0.00240 -0.00240 -2.75102 D82 0.83106 0.00001 0.00000 0.00029 0.00029 0.83135 D83 -2.95557 0.00000 0.00000 -0.00042 -0.00042 -2.95599 D84 1.53743 0.00000 0.00000 -0.00246 -0.00246 1.53497 D85 -1.16608 0.00001 0.00000 0.00023 0.00023 -1.16584 D86 -0.41974 0.00000 0.00000 -0.00217 -0.00217 -0.42191 D87 1.77184 0.00000 0.00000 -0.00212 -0.00212 1.76972 D88 -2.49155 0.00000 0.00000 -0.00228 -0.00228 -2.49383 D89 -1.13863 0.00001 0.00000 -0.00023 -0.00023 -1.13886 D90 1.76065 0.00000 0.00000 -0.00108 -0.00108 1.75957 D91 0.59993 0.00000 0.00000 0.00185 0.00185 0.60178 D92 -2.78398 0.00000 0.00000 0.00100 0.00100 -2.78298 D93 -2.99571 0.00000 0.00000 -0.00094 -0.00094 -2.99665 D94 -0.09643 -0.00001 0.00000 -0.00180 -0.00180 -0.09822 D95 0.00099 -0.00001 0.00000 -0.00170 -0.00170 -0.00071 D96 2.90054 -0.00001 0.00000 -0.00089 -0.00089 2.89965 D97 -2.89954 -0.00001 0.00000 -0.00087 -0.00087 -2.90041 D98 0.00001 0.00000 0.00000 -0.00006 -0.00006 -0.00005 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003249 0.001800 NO RMS Displacement 0.000809 0.001200 YES Predicted change in Energy=-3.150192D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.432212 0.000591 0.334414 2 6 0 -0.740206 -0.694482 -0.998038 3 6 0 -0.739375 0.694728 -0.997902 4 1 0 -2.266209 0.000576 1.420446 5 1 0 -0.459662 -1.344875 -1.809655 6 1 0 -0.460021 1.344298 -1.810676 7 1 0 -3.508691 0.000695 0.117989 8 8 0 -1.822858 1.148349 -0.248993 9 8 0 -1.823274 -1.147607 -0.248756 10 6 0 1.176656 -1.364811 0.117068 11 6 0 0.729746 -0.779068 1.440914 12 6 0 0.729774 0.779102 1.440499 13 6 0 1.175651 1.364223 0.115898 14 6 0 2.118329 0.703602 -0.657324 15 6 0 2.118412 -0.704153 -0.656939 16 1 0 1.074127 -2.444950 0.023008 17 1 0 -0.253204 -1.183409 1.706583 18 1 0 -0.252944 1.183595 1.706657 19 1 0 1.073458 2.444403 0.021814 20 1 0 2.683754 1.243967 -1.414079 21 1 0 2.683887 -1.244817 -1.413466 22 1 0 1.419103 -1.141664 2.216091 23 1 0 1.419800 1.142126 2.214846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263059 0.000000 3 C 2.263313 1.389211 0.000000 4 H 1.098646 2.942933 2.943038 0.000000 5 H 3.209091 1.077237 2.212954 3.937944 0.000000 6 H 3.208815 2.212580 1.077303 3.938026 2.689174 7 H 1.098020 3.064848 3.065290 1.800043 3.850058 8 O 1.424438 2.264781 1.393045 2.073877 3.241935 9 O 1.424518 1.392760 2.265007 2.073825 2.082008 10 C 3.864645 2.316713 3.025893 3.926371 2.527884 11 C 3.439504 2.848930 3.205966 3.095805 3.507283 12 C 3.439136 3.206049 2.848037 3.095548 4.060732 13 C 3.863148 3.024835 2.314324 3.925274 3.704216 14 C 4.710116 3.200305 2.877941 4.902606 3.488577 15 C 4.710374 2.878913 3.200011 4.902762 2.895816 16 H 4.286264 2.720014 3.766779 4.369356 2.630842 17 H 2.834216 2.791271 3.328363 2.352846 3.525993 18 H 2.834036 3.328660 2.791101 2.352592 4.335937 19 H 4.284817 3.765910 2.718004 4.368276 4.479215 20 H 5.547640 3.956536 3.491801 5.838038 4.091412 21 H 5.548026 3.492830 3.956419 5.838280 3.169997 22 H 4.435999 3.897847 4.284987 3.939453 4.447211 23 H 4.435890 4.285018 3.896658 3.939653 5.090595 6 7 8 9 10 6 H 0.000000 7 H 3.849598 0.000000 8 O 2.081965 2.072153 0.000000 9 O 3.241550 2.072131 2.295956 0.000000 10 C 3.705965 4.880274 3.930274 3.029948 0.000000 11 C 4.061659 4.508050 3.617529 3.083621 1.515055 12 C 3.507876 4.507719 3.083286 3.617160 2.558815 13 C 2.527352 4.878757 3.028333 3.928844 2.729034 14 C 2.896309 5.723508 3.987166 4.373802 2.400992 15 C 3.489352 5.723776 4.373991 3.987500 1.386529 16 H 4.480448 5.195423 4.623668 3.186203 1.089064 17 H 4.336265 3.811027 3.424206 2.507938 2.145684 18 H 3.527087 3.810907 2.508075 3.424045 3.326397 19 H 2.630554 5.193943 3.184610 4.622424 3.811802 20 H 3.170281 6.499179 4.655762 5.233632 3.379567 21 H 4.092121 6.499591 5.233928 4.656233 2.151437 22 H 5.091755 5.476328 4.672378 4.072901 2.124729 23 H 4.447407 5.476284 4.072514 4.672231 3.277884 11 12 13 14 15 11 C 0.000000 12 C 1.558171 0.000000 13 C 2.558944 1.515170 0.000000 14 C 2.920458 2.516872 1.386699 0.000000 15 C 2.516942 2.920207 2.400886 1.407755 0.000000 16 H 2.214547 3.538697 3.811658 3.386236 2.140849 17 H 1.095565 2.210994 3.326008 3.843571 3.382379 18 H 2.210960 1.095531 2.145699 3.382563 3.843632 19 H 3.538750 2.214500 1.089075 2.140881 3.386154 20 H 4.007718 3.490380 2.151666 1.088291 2.165188 21 H 3.490426 4.007484 3.379470 2.165166 1.088307 22 H 1.098903 2.183131 3.278651 3.485748 2.989106 23 H 2.183147 1.098879 2.124740 2.988244 3.484818 16 17 18 19 20 16 H 0.000000 17 H 2.487512 0.000000 18 H 4.214514 2.367004 0.000000 19 H 4.889354 4.214202 2.487503 0.000000 20 H 4.273666 4.925079 4.285654 2.468986 0.000000 21 H 2.468827 4.285438 4.925173 4.273623 2.488783 22 H 2.574331 1.748700 2.908968 4.218317 4.524236 23 H 4.217909 2.909533 1.748727 2.573959 3.844092 21 22 23 21 H 0.000000 22 H 3.844997 0.000000 23 H 4.523280 2.283790 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.404846 0.000666 0.418239 2 6 0 0.758745 0.693780 -0.971504 3 6 0 0.758358 -0.695430 -0.969967 4 1 0 2.202132 0.001727 1.498021 5 1 0 0.505659 1.343247 -1.792832 6 1 0 0.506919 -1.345926 -1.791073 7 1 0 3.488041 0.000726 0.238421 8 8 0 1.815984 -1.147902 -0.184302 9 8 0 1.815652 1.148053 -0.186414 10 6 0 -1.195022 1.364558 0.077308 11 6 0 -0.793047 0.780322 1.416142 12 6 0 -0.792558 -0.777848 1.417329 13 6 0 -1.193099 -1.364475 0.078981 14 6 0 -2.109244 -0.704978 -0.726423 15 6 0 -2.109794 0.702777 -0.727490 16 1 0 -1.089713 2.444638 -0.014334 17 1 0 0.180204 1.185284 1.714554 18 1 0 0.180705 -1.181719 1.717055 19 1 0 -1.087429 -2.444714 -0.010474 20 1 0 -2.648523 -1.246313 -1.501350 21 1 0 -2.649479 1.242469 -1.503303 22 1 0 -1.508396 1.143460 2.167138 23 1 0 -1.508314 -1.140330 2.168219 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100925 1.0126353 0.9485725 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 650.5173089018 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:\RS Transition Structures\Exercise 2\Exo_TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001140 0.000008 -0.000269 Ang= 0.13 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) = -500.488668847 A.U. after 8 cycles NFock= 8 Conv=0.49D-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 0.000022046 0.000005925 -0.000013649 2 6 0.000073376 -0.000026421 0.000029610 3 6 -0.000063356 0.000015253 -0.000014581 4 1 0.000012431 0.000000552 0.000005043 5 1 -0.000018062 -0.000000544 -0.000017044 6 1 0.000013062 -0.000001117 0.000011069 7 1 0.000000044 0.000005221 -0.000000522 8 8 0.000006879 -0.000021313 0.000013805 9 8 -0.000019889 0.000027299 -0.000000333 10 6 -0.000059089 -0.000012059 -0.000010318 11 6 0.000004903 0.000002303 0.000027887 12 6 0.000001838 0.000005351 -0.000005628 13 6 0.000033886 -0.000014953 0.000008829 14 6 -0.000035069 -0.000002222 0.000010345 15 6 0.000042956 0.000015326 -0.000013982 16 1 0.000017196 -0.000003068 0.000006847 17 1 -0.000001670 -0.000001883 -0.000022634 18 1 -0.000014796 0.000003677 -0.000008193 19 1 -0.000009490 -0.000001879 -0.000007662 20 1 -0.000002023 0.000000560 -0.000002716 21 1 0.000001242 0.000002026 0.000001061 22 1 -0.000005760 0.000002113 0.000001093 23 1 -0.000000654 -0.000000147 0.000001671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073376 RMS 0.000019465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030801 RMS 0.000005778 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 --- -0.03896 0.00094 0.00114 0.00219 0.00476 Eigenvalues --- 0.00520 0.01369 0.01407 0.01470 0.01492 Eigenvalues --- 0.01791 0.01988 0.02301 0.02351 0.02528 Eigenvalues --- 0.02900 0.03115 0.03311 0.03338 0.03731 Eigenvalues --- 0.04110 0.04285 0.04726 0.04993 0.05274 Eigenvalues --- 0.05288 0.05448 0.05458 0.06147 0.06463 Eigenvalues --- 0.08226 0.08330 0.08877 0.09345 0.11188 Eigenvalues --- 0.11771 0.12156 0.12719 0.15487 0.16205 Eigenvalues --- 0.16909 0.18902 0.23030 0.23914 0.25532 Eigenvalues --- 0.26020 0.27569 0.28225 0.29805 0.30385 Eigenvalues --- 0.30981 0.32066 0.33291 0.33989 0.35163 Eigenvalues --- 0.35184 0.36043 0.36146 0.38810 0.38926 Eigenvalues --- 0.40746 0.40982 0.43200 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D16 D23 1 -0.56545 -0.56433 -0.17161 0.17141 0.15001 D35 R5 D15 D19 D61 1 -0.14987 0.13123 -0.11566 0.11547 -0.10627 RFO step: Lambda0=4.931917964D-09 Lambda=-2.99489886D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00060056 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07614 0.00000 0.00000 0.00004 0.00004 2.07618 R2 2.07496 0.00000 0.00000 -0.00004 -0.00004 2.07492 R3 2.69180 -0.00002 0.00000 0.00000 0.00000 2.69180 R4 2.69195 -0.00001 0.00000 -0.00016 -0.00016 2.69179 R5 2.62523 0.00001 0.00000 0.00002 0.00002 2.62524 R6 2.03568 0.00001 0.00000 0.00006 0.00006 2.03575 R7 2.63194 0.00000 0.00000 0.00026 0.00026 2.63220 R8 4.37795 -0.00001 0.00000 -0.00221 -0.00221 4.37575 R9 2.03581 -0.00001 0.00000 -0.00006 -0.00006 2.03575 R10 2.63247 -0.00001 0.00000 -0.00028 -0.00028 2.63220 R11 4.37344 0.00000 0.00000 0.00257 0.00257 4.37601 R12 4.44624 0.00000 0.00000 -0.00471 -0.00471 4.44153 R13 4.44575 -0.00001 0.00000 -0.00448 -0.00448 4.44128 R14 2.86304 0.00001 0.00000 0.00013 0.00013 2.86316 R15 2.62016 0.00003 0.00000 0.00014 0.00014 2.62030 R16 2.05803 0.00000 0.00000 0.00001 0.00001 2.05804 R17 2.94452 0.00000 0.00000 0.00001 0.00001 2.94453 R18 2.07032 0.00000 0.00000 -0.00003 -0.00003 2.07028 R19 2.07663 0.00000 0.00000 -0.00003 -0.00003 2.07660 R20 2.86326 -0.00001 0.00000 -0.00010 -0.00010 2.86316 R21 2.07025 0.00000 0.00000 0.00003 0.00003 2.07028 R22 2.07658 0.00000 0.00000 0.00001 0.00001 2.07659 R23 2.62048 -0.00002 0.00000 -0.00018 -0.00018 2.62030 R24 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05805 R25 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R26 2.05657 0.00000 0.00000 0.00001 0.00001 2.05659 R27 2.05660 0.00000 0.00000 -0.00002 -0.00002 2.05659 A1 1.92088 0.00000 0.00000 0.00003 0.00003 1.92091 A2 1.91797 0.00000 0.00000 -0.00008 -0.00008 1.91789 A3 1.91780 0.00000 0.00000 0.00009 0.00009 1.91789 A4 1.91621 0.00000 0.00000 -0.00006 -0.00006 1.91615 A5 1.91609 0.00000 0.00000 0.00006 0.00006 1.91615 A6 1.87437 0.00000 0.00000 -0.00005 -0.00005 1.87432 A7 2.21890 0.00000 0.00000 -0.00039 -0.00039 2.21851 A8 1.90261 -0.00001 0.00000 -0.00032 -0.00032 1.90228 A9 1.86377 0.00001 0.00000 0.00054 0.00054 1.86431 A10 1.99481 0.00001 0.00000 -0.00029 -0.00029 1.99452 A11 1.54326 0.00001 0.00000 0.00092 0.00092 1.54418 A12 1.86538 0.00001 0.00000 0.00014 0.00014 1.86552 A13 2.21810 0.00000 0.00000 0.00043 0.00043 2.21854 A14 1.90204 0.00001 0.00000 0.00024 0.00024 1.90228 A15 1.86484 -0.00001 0.00000 -0.00056 -0.00056 1.86428 A16 1.99428 0.00000 0.00000 0.00025 0.00025 1.99453 A17 1.54489 0.00000 0.00000 -0.00073 -0.00073 1.54416 A18 1.86571 0.00000 0.00000 -0.00017 -0.00017 1.86554 A19 1.82296 0.00000 0.00000 0.00092 0.00092 1.82387 A20 1.82302 0.00000 0.00000 0.00076 0.00076 1.82378 A21 1.05422 0.00000 0.00000 0.00124 0.00124 1.05545 A22 1.86557 0.00000 0.00000 -0.00012 -0.00012 1.86546 A23 1.86546 0.00000 0.00000 -0.00001 -0.00001 1.86546 A24 1.63549 0.00000 0.00000 0.00032 0.00032 1.63582 A25 1.72686 0.00000 0.00000 0.00052 0.00052 1.72738 A26 1.73910 0.00001 0.00000 0.00013 0.00013 1.73923 A27 2.09893 0.00000 0.00000 -0.00018 -0.00018 2.09875 A28 2.01656 0.00000 0.00000 -0.00013 -0.00013 2.01642 A29 2.08095 0.00000 0.00000 -0.00012 -0.00012 2.08082 A30 1.96750 0.00000 0.00000 0.00003 0.00003 1.96752 A31 1.91119 0.00000 0.00000 -0.00017 -0.00017 1.91102 A32 1.87944 0.00000 0.00000 0.00000 0.00000 1.87945 A33 1.94889 0.00000 0.00000 0.00002 0.00002 1.94891 A34 1.90725 0.00000 0.00000 0.00003 0.00003 1.90728 A35 1.84418 0.00000 0.00000 0.00009 0.00009 1.84428 A36 1.96754 0.00000 0.00000 -0.00002 -0.00002 1.96751 A37 1.94888 0.00000 0.00000 0.00004 0.00004 1.94892 A38 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A39 1.91111 0.00000 0.00000 -0.00013 -0.00013 1.91098 A40 1.87935 0.00000 0.00000 0.00014 0.00014 1.87949 A41 1.84429 0.00000 0.00000 -0.00002 -0.00002 1.84427 A42 1.63636 0.00000 0.00000 -0.00066 -0.00066 1.63570 A43 1.72779 0.00000 0.00000 -0.00044 -0.00044 1.72734 A44 1.73929 -0.00001 0.00000 0.00001 0.00001 1.73930 A45 2.09849 0.00001 0.00000 0.00030 0.00030 2.09879 A46 2.01632 0.00000 0.00000 0.00011 0.00011 2.01643 A47 2.08074 0.00000 0.00000 0.00008 0.00008 2.08082 A48 2.06722 0.00001 0.00000 0.00019 0.00019 2.06742 A49 2.09946 -0.00001 0.00000 -0.00008 -0.00008 2.09938 A50 2.09057 -0.00001 0.00000 -0.00003 -0.00003 2.09054 A51 2.06757 -0.00001 0.00000 -0.00017 -0.00017 2.06741 A52 2.09931 0.00001 0.00000 0.00008 0.00008 2.09939 A53 2.09051 0.00001 0.00000 0.00003 0.00003 2.09054 A54 2.15604 0.00000 0.00000 -0.00037 -0.00037 2.15568 A55 2.15606 0.00000 0.00000 -0.00025 -0.00025 2.15581 D1 2.59525 0.00000 0.00000 -0.00066 -0.00066 2.59459 D2 -2.59548 0.00001 0.00000 0.00089 0.00089 -2.59458 D3 -1.57562 0.00000 0.00000 -0.00077 -0.00078 -1.57640 D4 -0.48317 0.00000 0.00000 0.00078 0.00078 -0.48238 D5 0.48321 0.00000 0.00000 -0.00082 -0.00082 0.48239 D6 1.57567 0.00001 0.00000 0.00073 0.00073 1.57640 D7 1.92853 0.00000 0.00000 -0.00112 -0.00112 1.92741 D8 -2.23954 0.00000 0.00000 -0.00117 -0.00117 -2.24072 D9 -0.15703 0.00000 0.00000 -0.00116 -0.00116 -0.15819 D10 -1.92907 0.00000 0.00000 0.00166 0.00166 -1.92741 D11 2.23920 0.00000 0.00000 0.00152 0.00152 2.24072 D12 0.15660 0.00000 0.00000 0.00159 0.00159 0.15819 D13 0.00265 -0.00002 0.00000 -0.00269 -0.00269 -0.00004 D14 2.50871 -0.00001 0.00000 -0.00107 -0.00107 2.50763 D15 -1.76439 -0.00001 0.00000 -0.00145 -0.00145 -1.76584 D16 -2.50675 0.00000 0.00000 -0.00091 -0.00091 -2.50766 D17 -0.00070 0.00001 0.00000 0.00071 0.00071 0.00001 D18 2.00938 0.00001 0.00000 0.00033 0.00033 2.00972 D19 1.76701 -0.00001 0.00000 -0.00119 -0.00119 1.76582 D20 -2.01012 0.00001 0.00000 0.00042 0.00042 -2.00970 D21 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00001 D22 -0.09739 -0.00001 0.00000 -0.00142 -0.00142 -0.09881 D23 -2.69580 0.00001 0.00000 0.00014 0.00014 -2.69566 D24 1.91100 0.00000 0.00000 -0.00088 -0.00088 1.91012 D25 1.13281 0.00000 0.00000 -0.00009 -0.00009 1.13272 D26 -0.98646 0.00000 0.00000 -0.00007 -0.00007 -0.98652 D27 -3.11366 0.00000 0.00000 -0.00013 -0.00013 -3.11379 D28 -2.90767 0.00000 0.00000 -0.00006 -0.00006 -2.90773 D29 1.25624 0.00000 0.00000 -0.00004 -0.00004 1.25621 D30 -0.87095 0.00000 0.00000 -0.00010 -0.00010 -0.87106 D31 -0.90150 0.00001 0.00000 -0.00005 -0.00005 -0.90155 D32 -3.02077 0.00001 0.00000 -0.00003 -0.00003 -3.02080 D33 1.13522 0.00001 0.00000 -0.00009 -0.00009 1.13512 D34 0.09851 -0.00001 0.00000 0.00029 0.00029 0.09880 D35 2.69393 0.00000 0.00000 0.00176 0.00176 2.69569 D36 -1.91102 0.00000 0.00000 0.00092 0.00092 -1.91010 D37 -1.13256 -0.00001 0.00000 -0.00021 -0.00021 -1.13277 D38 0.98661 0.00000 0.00000 -0.00013 -0.00013 0.98648 D39 3.11392 0.00000 0.00000 -0.00017 -0.00017 3.11375 D40 2.90796 0.00000 0.00000 -0.00029 -0.00029 2.90767 D41 -1.25605 0.00000 0.00000 -0.00020 -0.00020 -1.25626 D42 0.87126 0.00000 0.00000 -0.00025 -0.00025 0.87100 D43 0.90178 0.00000 0.00000 -0.00030 -0.00029 0.90149 D44 3.02096 0.00000 0.00000 -0.00021 -0.00021 3.02074 D45 -1.13492 0.00000 0.00000 -0.00026 -0.00026 -1.13518 D46 1.26635 0.00000 0.00000 0.00121 0.00121 1.26756 D47 -0.45504 0.00000 0.00000 0.00060 0.00060 -0.45445 D48 -1.26569 0.00000 0.00000 -0.00215 -0.00215 -1.26784 D49 0.45560 0.00000 0.00000 -0.00128 -0.00127 0.45433 D50 -1.22215 0.00000 0.00000 0.00002 0.00002 -1.22212 D51 0.95877 0.00000 0.00000 -0.00006 -0.00006 0.95871 D52 2.95593 0.00000 0.00000 -0.00004 -0.00004 2.95589 D53 0.56854 0.00000 0.00000 0.00080 0.00080 0.56934 D54 2.74945 0.00000 0.00000 0.00072 0.00072 2.75017 D55 -1.53658 0.00000 0.00000 0.00074 0.00074 -1.53584 D56 -3.01168 -0.00001 0.00000 -0.00027 -0.00027 -3.01195 D57 -0.83076 -0.00001 0.00000 -0.00035 -0.00035 -0.83111 D58 1.16639 -0.00001 0.00000 -0.00033 -0.00033 1.16607 D59 1.13880 -0.00001 0.00000 0.00005 0.00005 1.13886 D60 -1.76030 0.00000 0.00000 0.00035 0.00035 -1.75995 D61 -0.60035 0.00000 0.00000 -0.00061 -0.00061 -0.60096 D62 2.78373 0.00000 0.00000 -0.00031 -0.00031 2.78342 D63 2.99584 0.00000 0.00000 0.00050 0.00050 2.99634 D64 0.09674 0.00001 0.00000 0.00080 0.00080 0.09754 D65 0.00082 0.00000 0.00000 -0.00097 -0.00097 -0.00016 D66 2.16093 0.00000 0.00000 -0.00113 -0.00113 2.15980 D67 -2.08824 0.00000 0.00000 -0.00113 -0.00113 -2.08937 D68 -2.15939 0.00000 0.00000 -0.00079 -0.00079 -2.16018 D69 0.00072 0.00000 0.00000 -0.00094 -0.00094 -0.00021 D70 2.03474 0.00000 0.00000 -0.00094 -0.00094 2.03380 D71 2.08993 0.00000 0.00000 -0.00093 -0.00093 2.08900 D72 -2.03313 0.00000 0.00000 -0.00109 -0.00109 -2.03422 D73 0.00088 0.00000 0.00000 -0.00109 -0.00109 -0.00021 D74 -1.77096 0.00000 0.00000 -0.00019 -0.00019 -1.77115 D75 0.42069 -0.00001 0.00000 -0.00026 -0.00026 0.42043 D76 2.49249 -0.00001 0.00000 -0.00015 -0.00015 2.49234 D77 1.22207 0.00000 0.00000 0.00020 0.00020 1.22227 D78 -0.57015 0.00000 0.00000 0.00107 0.00107 -0.56909 D79 3.01221 0.00000 0.00000 -0.00010 -0.00010 3.01211 D80 -0.95880 0.00000 0.00000 0.00026 0.00026 -0.95854 D81 -2.75102 0.00000 0.00000 0.00112 0.00113 -2.74989 D82 0.83135 0.00000 0.00000 -0.00004 -0.00004 0.83130 D83 -2.95599 0.00000 0.00000 0.00027 0.00027 -2.95572 D84 1.53497 0.00000 0.00000 0.00114 0.00114 1.53611 D85 -1.16584 0.00000 0.00000 -0.00003 -0.00003 -1.16587 D86 -0.42191 0.00000 0.00000 0.00177 0.00177 -0.42015 D87 1.76972 0.00000 0.00000 0.00167 0.00167 1.77139 D88 -2.49383 0.00000 0.00000 0.00176 0.00176 -2.49207 D89 -1.13886 -0.00001 0.00000 0.00010 0.00010 -1.13877 D90 1.75957 0.00000 0.00000 0.00048 0.00048 1.76005 D91 0.60178 0.00000 0.00000 -0.00089 -0.00089 0.60090 D92 -2.78298 0.00000 0.00000 -0.00050 -0.00050 -2.78347 D93 -2.99665 0.00000 0.00000 0.00034 0.00034 -2.99632 D94 -0.09822 0.00000 0.00000 0.00073 0.00073 -0.09750 D95 -0.00071 0.00001 0.00000 0.00070 0.00070 -0.00001 D96 2.89965 0.00000 0.00000 0.00041 0.00041 2.90005 D97 -2.90041 0.00000 0.00000 0.00032 0.00032 -2.90009 D98 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00002 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004076 0.001800 NO RMS Displacement 0.000601 0.001200 YES Predicted change in Energy=-1.472776D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.431510 0.000258 0.334868 2 6 0 -0.739851 -0.694722 -0.998130 3 6 0 -0.739749 0.694498 -0.998396 4 1 0 -2.264052 0.000449 1.420699 5 1 0 -0.459979 -1.344889 -1.810205 6 1 0 -0.459756 1.344332 -1.810697 7 1 0 -3.508251 0.000296 0.119852 8 8 0 -1.823053 1.148030 -0.249447 9 8 0 -1.823224 -1.147819 -0.249014 10 6 0 1.175929 -1.364583 0.116688 11 6 0 0.729259 -0.778854 1.440696 12 6 0 0.729337 0.779323 1.440390 13 6 0 1.176278 1.364474 0.116219 14 6 0 2.118525 0.703565 -0.657115 15 6 0 2.118343 -0.704190 -0.656880 16 1 0 1.073528 -2.444758 0.022827 17 1 0 -0.253684 -1.183196 1.706318 18 1 0 -0.253617 1.183879 1.705640 19 1 0 1.074155 2.444641 0.021964 20 1 0 2.684212 1.243879 -1.413722 21 1 0 2.683871 -1.244902 -1.413321 22 1 0 1.418691 -1.141555 2.215734 23 1 0 1.418641 1.142265 2.215428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263093 0.000000 3 C 2.263099 1.389220 0.000000 4 H 1.098668 2.942309 2.942316 0.000000 5 H 3.209001 1.077270 2.212782 3.937430 0.000000 6 H 3.209018 2.212794 1.077271 3.937439 2.689221 7 H 1.097999 3.065448 3.065452 1.800065 3.850533 8 O 1.424438 2.264859 1.392898 2.073839 3.241694 9 O 1.424433 1.392898 2.264866 2.073834 2.081968 10 C 3.863161 2.315545 3.025401 3.923930 2.527746 11 C 3.438071 2.848374 3.205919 3.093157 3.507569 12 C 3.438034 3.205886 2.848348 3.093122 4.061172 13 C 3.863292 3.025494 2.315684 3.924041 3.705279 14 C 4.709723 3.200283 2.878591 4.900884 3.489193 15 C 4.709668 2.878509 3.200257 4.900840 2.896273 16 H 4.284946 2.719066 3.766403 4.367210 2.630848 17 H 2.832731 2.790878 3.328283 2.350356 3.526278 18 H 2.832525 3.328053 2.790633 2.350223 4.335715 19 H 4.285161 3.766539 2.719262 4.367397 4.480062 20 H 5.547501 3.956653 3.492538 5.836555 4.092048 21 H 5.547406 3.492414 3.956590 5.836481 3.170380 22 H 4.434573 3.897164 4.284926 3.936857 4.447351 23 H 4.434451 4.284923 3.897154 3.936695 5.091255 6 7 8 9 10 6 H 0.000000 7 H 3.850555 0.000000 8 O 2.081974 2.072092 0.000000 9 O 3.241714 2.072087 2.295848 0.000000 10 C 3.705199 4.878980 3.929526 3.029132 0.000000 11 C 4.061186 4.506461 3.617148 3.083249 1.515121 12 C 3.507527 4.506423 3.083211 3.617116 2.558900 13 C 2.527849 4.879119 3.029282 3.929633 2.729057 14 C 2.896354 5.723537 3.987453 4.373963 2.400936 15 C 3.489173 5.723475 4.373937 3.987368 1.386603 16 H 4.479952 5.194266 4.623033 3.185454 1.089070 17 H 4.335926 3.809164 3.423821 2.507594 2.145604 18 H 3.526027 3.808968 2.507346 3.423617 3.326114 19 H 2.631010 5.194502 3.185700 4.623202 3.811760 20 H 3.170523 6.499611 4.656196 5.233902 3.379518 21 H 4.091996 6.499501 5.233841 4.656065 2.151543 22 H 5.091203 5.474605 4.672068 4.072472 2.124776 23 H 4.447347 5.474468 4.072373 4.672006 3.278400 11 12 13 14 15 11 C 0.000000 12 C 1.558177 0.000000 13 C 2.558890 1.515120 0.000000 14 C 2.920349 2.516965 1.386605 0.000000 15 C 2.516933 2.920392 2.400945 1.407755 0.000000 16 H 2.214523 3.538736 3.811761 3.386189 2.140845 17 H 1.095547 2.211002 3.326233 3.843573 3.382404 18 H 2.211009 1.095546 2.145571 3.382362 3.843501 19 H 3.538739 2.214523 1.089071 2.140842 3.386191 20 H 4.007616 3.490459 2.151540 1.088299 2.165176 21 H 3.490433 4.007663 3.379522 2.165176 1.088299 22 H 1.098887 2.183150 3.278248 3.485326 2.988765 23 H 2.183153 1.098886 2.124805 2.988946 3.485561 16 17 18 19 20 16 H 0.000000 17 H 2.487402 0.000000 18 H 4.214283 2.367075 0.000000 19 H 4.889399 4.214428 2.487421 0.000000 20 H 4.273642 4.925096 4.285424 2.468868 0.000000 21 H 2.468883 4.285462 4.925011 4.273635 2.488781 22 H 2.574163 1.748735 2.909373 4.218072 4.523802 23 H 4.218215 2.909232 1.748731 2.574128 3.844831 21 22 23 21 H 0.000000 22 H 3.844659 0.000000 23 H 4.524068 2.283821 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.404117 -0.000041 0.418652 2 6 0 0.758507 0.694665 -0.970930 3 6 0 0.758505 -0.694555 -0.971035 4 1 0 2.199997 -0.000118 1.498192 5 1 0 0.506243 1.344718 -1.792092 6 1 0 0.506213 -1.344503 -1.792271 7 1 0 3.487519 -0.000030 0.240210 8 8 0 1.815864 -1.147924 -0.185788 9 8 0 1.815870 1.147924 -0.185623 10 6 0 -1.193958 1.364523 0.078315 11 6 0 -0.792326 0.778980 1.416755 12 6 0 -0.792291 -0.779197 1.416633 13 6 0 -1.194112 -1.364533 0.078160 14 6 0 -2.109684 -0.703780 -0.726706 15 6 0 -2.109601 0.703974 -0.726633 16 1 0 -1.088508 2.444694 -0.012154 17 1 0 0.181035 1.183421 1.715451 18 1 0 0.181146 -1.183654 1.715054 19 1 0 -1.088787 -2.444705 -0.012454 20 1 0 -2.649398 -1.244222 -1.501964 21 1 0 -2.649234 1.244559 -1.501849 22 1 0 -1.507623 1.141724 2.167967 23 1 0 -1.507413 -1.142096 2.167936 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100665 1.0127444 0.9486831 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 650.5336972937 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:\RS Transition Structures\Exercise 2\Exo_TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000465 -0.000041 0.000111 Ang= -0.05 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) = -500.488668996 A.U. after 8 cycles NFock= 8 Conv=0.49D-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 -0.000001809 0.000000533 -0.000000686 2 6 0.000005920 -0.000002744 -0.000000310 3 6 -0.000000131 0.000002267 -0.000000864 4 1 0.000000952 0.000000266 -0.000001802 5 1 0.000000630 -0.000000391 -0.000000382 6 1 0.000001203 -0.000000154 0.000000809 7 1 0.000000393 0.000000412 -0.000000195 8 8 -0.000001337 0.000002007 0.000000937 9 8 -0.000002533 -0.000001457 -0.000000070 10 6 -0.000002369 0.000000580 -0.000000029 11 6 0.000000239 0.000000027 0.000003024 12 6 0.000000102 0.000000978 -0.000000072 13 6 0.000001711 -0.000003557 -0.000000902 14 6 -0.000002349 0.000001299 0.000003576 15 6 0.000002066 0.000000012 0.000000337 16 1 0.000000783 -0.000000051 -0.000001385 17 1 -0.000000212 -0.000001134 -0.000001681 18 1 -0.000000754 0.000001014 0.000001433 19 1 -0.000000827 -0.000000238 -0.000001799 20 1 -0.000000902 -0.000000164 -0.000000756 21 1 -0.000000638 0.000000274 -0.000000378 22 1 -0.000000667 -0.000000311 0.000000977 23 1 0.000000529 0.000000533 0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005920 RMS 0.000001477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003436 RMS 0.000000670 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 --- -0.03853 0.00091 0.00105 0.00219 0.00479 Eigenvalues --- 0.00514 0.01369 0.01409 0.01474 0.01492 Eigenvalues --- 0.01786 0.01988 0.02301 0.02350 0.02528 Eigenvalues --- 0.02899 0.03115 0.03309 0.03338 0.03731 Eigenvalues --- 0.04110 0.04285 0.04726 0.04989 0.05274 Eigenvalues --- 0.05289 0.05448 0.05455 0.06142 0.06463 Eigenvalues --- 0.08226 0.08331 0.08880 0.09351 0.11188 Eigenvalues --- 0.11771 0.12157 0.12719 0.15487 0.16208 Eigenvalues --- 0.16909 0.18912 0.23055 0.23914 0.25532 Eigenvalues --- 0.26020 0.27572 0.28224 0.29804 0.30385 Eigenvalues --- 0.30981 0.32067 0.33295 0.33996 0.35163 Eigenvalues --- 0.35185 0.36043 0.36146 0.38811 0.38926 Eigenvalues --- 0.40747 0.40986 0.43200 Eigenvectors required to have negative eigenvalues: R8 R11 D16 D14 D35 1 0.56549 0.56472 -0.17111 0.17105 0.14981 D23 R5 D19 D15 D61 1 -0.14979 -0.13086 -0.11620 0.11594 0.10647 RFO step: Lambda0=6.453152249D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006254 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R2 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R3 2.69180 0.00000 0.00000 0.00000 0.00000 2.69179 R4 2.69179 0.00000 0.00000 0.00001 0.00001 2.69180 R5 2.62524 0.00000 0.00000 0.00000 0.00000 2.62525 R6 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R7 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R8 4.37575 0.00000 0.00000 0.00012 0.00012 4.37587 R9 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R10 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R11 4.37601 0.00000 0.00000 -0.00010 -0.00010 4.37591 R12 4.44153 0.00000 0.00000 -0.00036 -0.00036 4.44117 R13 4.44128 0.00000 0.00000 -0.00004 -0.00004 4.44123 R14 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R15 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R16 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R17 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R18 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R19 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R20 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R21 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R22 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R23 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62029 R24 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R25 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R26 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R27 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 A1 1.92091 0.00000 0.00000 0.00001 0.00001 1.92092 A2 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91788 A3 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A4 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A5 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A6 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A7 2.21851 0.00000 0.00000 0.00002 0.00002 2.21853 A8 1.90228 0.00000 0.00000 -0.00001 -0.00001 1.90228 A9 1.86431 0.00000 0.00000 -0.00001 -0.00001 1.86430 A10 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A11 1.54418 0.00000 0.00000 -0.00004 -0.00004 1.54414 A12 1.86552 0.00000 0.00000 0.00005 0.00005 1.86556 A13 2.21854 0.00000 0.00000 -0.00001 -0.00001 2.21853 A14 1.90228 0.00000 0.00000 0.00001 0.00001 1.90228 A15 1.86428 0.00000 0.00000 0.00001 0.00001 1.86429 A16 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A17 1.54416 0.00000 0.00000 -0.00001 -0.00001 1.54414 A18 1.86554 0.00000 0.00000 0.00002 0.00002 1.86556 A19 1.82387 0.00000 0.00000 0.00008 0.00008 1.82395 A20 1.82378 0.00000 0.00000 0.00017 0.00017 1.82395 A21 1.05545 0.00000 0.00000 0.00006 0.00006 1.05552 A22 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A23 1.86546 0.00000 0.00000 -0.00001 -0.00001 1.86545 A24 1.63582 0.00000 0.00000 -0.00004 -0.00004 1.63578 A25 1.72738 0.00000 0.00000 -0.00003 -0.00003 1.72735 A26 1.73923 0.00000 0.00000 0.00001 0.00001 1.73924 A27 2.09875 0.00000 0.00000 0.00003 0.00003 2.09877 A28 2.01642 0.00000 0.00000 0.00001 0.00001 2.01644 A29 2.08082 0.00000 0.00000 -0.00001 -0.00001 2.08081 A30 1.96752 0.00000 0.00000 -0.00001 -0.00001 1.96751 A31 1.91102 0.00000 0.00000 -0.00002 -0.00002 1.91100 A32 1.87945 0.00000 0.00000 0.00003 0.00003 1.87947 A33 1.94891 0.00000 0.00000 0.00001 0.00001 1.94892 A34 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A35 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A36 1.96751 0.00000 0.00000 0.00000 0.00000 1.96752 A37 1.94892 0.00000 0.00000 0.00000 0.00000 1.94892 A38 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A39 1.91098 0.00000 0.00000 0.00002 0.00002 1.91100 A40 1.87949 0.00000 0.00000 -0.00003 -0.00003 1.87946 A41 1.84427 0.00000 0.00000 0.00000 0.00000 1.84428 A42 1.63570 0.00000 0.00000 0.00008 0.00008 1.63577 A43 1.72734 0.00000 0.00000 0.00000 0.00000 1.72735 A44 1.73930 0.00000 0.00000 -0.00006 -0.00006 1.73925 A45 2.09879 0.00000 0.00000 -0.00002 -0.00002 2.09877 A46 2.01643 0.00000 0.00000 0.00001 0.00001 2.01643 A47 2.08082 0.00000 0.00000 0.00000 0.00000 2.08082 A48 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A49 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A50 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A53 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A54 2.15568 0.00000 0.00000 0.00003 0.00003 2.15571 A55 2.15581 0.00000 0.00000 -0.00013 -0.00013 2.15568 D1 2.59459 0.00000 0.00000 -0.00005 -0.00005 2.59454 D2 -2.59458 0.00000 0.00000 0.00005 0.00005 -2.59453 D3 -1.57640 0.00000 0.00000 -0.00005 -0.00005 -1.57644 D4 -0.48238 0.00000 0.00000 0.00006 0.00006 -0.48233 D5 0.48239 0.00000 0.00000 -0.00006 -0.00006 0.48233 D6 1.57640 0.00000 0.00000 0.00005 0.00005 1.57645 D7 1.92741 0.00000 0.00000 -0.00016 -0.00016 1.92725 D8 -2.24072 0.00000 0.00000 -0.00015 -0.00015 -2.24087 D9 -0.15819 0.00000 0.00000 -0.00015 -0.00015 -0.15834 D10 -1.92741 0.00000 0.00000 0.00017 0.00017 -1.92724 D11 2.24072 0.00000 0.00000 0.00016 0.00016 2.24088 D12 0.15819 0.00000 0.00000 0.00016 0.00016 0.15835 D13 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D14 2.50763 0.00000 0.00000 0.00002 0.00002 2.50765 D15 -1.76584 0.00000 0.00000 0.00005 0.00005 -1.76579 D16 -2.50766 0.00000 0.00000 0.00002 0.00002 -2.50764 D17 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D18 2.00972 0.00000 0.00000 0.00004 0.00004 2.00975 D19 1.76582 0.00000 0.00000 -0.00002 -0.00002 1.76580 D20 -2.00970 0.00000 0.00000 -0.00004 -0.00004 -2.00974 D21 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D22 -0.09881 0.00000 0.00000 -0.00010 -0.00010 -0.09891 D23 -2.69566 0.00000 0.00000 -0.00012 -0.00012 -2.69577 D24 1.91012 0.00000 0.00000 -0.00009 -0.00009 1.91002 D25 1.13272 0.00000 0.00000 0.00002 0.00002 1.13274 D26 -0.98652 0.00000 0.00000 0.00001 0.00001 -0.98652 D27 -3.11379 0.00000 0.00000 0.00003 0.00003 -3.11376 D28 -2.90773 0.00000 0.00000 0.00002 0.00002 -2.90771 D29 1.25621 0.00000 0.00000 0.00001 0.00001 1.25622 D30 -0.87106 0.00000 0.00000 0.00003 0.00003 -0.87102 D31 -0.90155 0.00000 0.00000 0.00001 0.00001 -0.90154 D32 -3.02080 0.00000 0.00000 0.00000 0.00000 -3.02080 D33 1.13512 0.00000 0.00000 0.00002 0.00002 1.13514 D34 0.09880 0.00000 0.00000 0.00009 0.00009 0.09889 D35 2.69569 0.00000 0.00000 0.00008 0.00008 2.69576 D36 -1.91010 0.00000 0.00000 0.00007 0.00007 -1.91003 D37 -1.13277 0.00000 0.00000 0.00003 0.00003 -1.13275 D38 0.98648 0.00000 0.00000 0.00002 0.00002 0.98651 D39 3.11375 0.00000 0.00000 0.00001 0.00001 3.11376 D40 2.90767 0.00000 0.00000 0.00004 0.00004 2.90771 D41 -1.25626 0.00000 0.00000 0.00003 0.00003 -1.25623 D42 0.87100 0.00000 0.00000 0.00002 0.00002 0.87103 D43 0.90149 0.00000 0.00000 0.00005 0.00005 0.90153 D44 3.02074 0.00000 0.00000 0.00005 0.00005 3.02079 D45 -1.13518 0.00000 0.00000 0.00003 0.00003 -1.13515 D46 1.26756 0.00000 0.00000 0.00019 0.00019 1.26776 D47 -0.45445 0.00000 0.00000 0.00003 0.00003 -0.45442 D48 -1.26784 0.00000 0.00000 0.00009 0.00009 -1.26775 D49 0.45433 0.00000 0.00000 0.00009 0.00009 0.45442 D50 -1.22212 0.00000 0.00000 -0.00007 -0.00007 -1.22220 D51 0.95871 0.00000 0.00000 -0.00008 -0.00008 0.95863 D52 2.95589 0.00000 0.00000 -0.00009 -0.00009 2.95580 D53 0.56934 0.00000 0.00000 -0.00013 -0.00013 0.56921 D54 2.75017 0.00000 0.00000 -0.00014 -0.00014 2.75003 D55 -1.53584 0.00000 0.00000 -0.00014 -0.00014 -1.53598 D56 -3.01195 0.00000 0.00000 -0.00006 -0.00006 -3.01201 D57 -0.83111 0.00000 0.00000 -0.00007 -0.00007 -0.83118 D58 1.16607 0.00000 0.00000 -0.00008 -0.00008 1.16599 D59 1.13886 0.00000 0.00000 -0.00002 -0.00002 1.13883 D60 -1.75995 0.00000 0.00000 0.00002 0.00002 -1.75993 D61 -0.60096 0.00000 0.00000 0.00003 0.00003 -0.60093 D62 2.78342 0.00000 0.00000 0.00007 0.00007 2.78349 D63 2.99634 0.00000 0.00000 -0.00004 -0.00004 2.99630 D64 0.09754 0.00000 0.00000 0.00000 0.00000 0.09754 D65 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D66 2.15980 0.00000 0.00000 0.00020 0.00020 2.16000 D67 -2.08937 0.00000 0.00000 0.00020 0.00020 -2.08917 D68 -2.16018 0.00000 0.00000 0.00019 0.00019 -2.15999 D69 -0.00021 0.00000 0.00000 0.00023 0.00023 0.00001 D70 2.03380 0.00000 0.00000 0.00023 0.00023 2.03402 D71 2.08900 0.00000 0.00000 0.00019 0.00019 2.08919 D72 -2.03422 0.00000 0.00000 0.00022 0.00022 -2.03400 D73 -0.00021 0.00000 0.00000 0.00022 0.00022 0.00002 D74 -1.77115 0.00000 0.00000 -0.00010 -0.00010 -1.77124 D75 0.42043 0.00000 0.00000 -0.00012 -0.00012 0.42031 D76 2.49234 0.00000 0.00000 -0.00011 -0.00011 2.49223 D77 1.22227 0.00000 0.00000 -0.00008 -0.00008 1.22218 D78 -0.56909 0.00000 0.00000 -0.00013 -0.00013 -0.56922 D79 3.01211 0.00000 0.00000 -0.00011 -0.00011 3.01201 D80 -0.95854 0.00000 0.00000 -0.00010 -0.00010 -0.95864 D81 -2.74989 0.00000 0.00000 -0.00015 -0.00015 -2.75005 D82 0.83130 0.00000 0.00000 -0.00013 -0.00013 0.83118 D83 -2.95572 0.00000 0.00000 -0.00011 -0.00011 -2.95582 D84 1.53611 0.00000 0.00000 -0.00015 -0.00015 1.53596 D85 -1.16587 0.00000 0.00000 -0.00013 -0.00013 -1.16600 D86 -0.42015 0.00000 0.00000 -0.00017 -0.00017 -0.42031 D87 1.77139 0.00000 0.00000 -0.00015 -0.00015 1.77125 D88 -2.49207 0.00000 0.00000 -0.00016 -0.00016 -2.49223 D89 -1.13877 0.00000 0.00000 -0.00005 -0.00005 -1.13882 D90 1.76005 0.00000 0.00000 -0.00010 -0.00010 1.75995 D91 0.60090 0.00000 0.00000 0.00004 0.00004 0.60093 D92 -2.78347 0.00000 0.00000 -0.00001 -0.00001 -2.78349 D93 -2.99632 0.00000 0.00000 0.00001 0.00001 -2.99630 D94 -0.09750 0.00000 0.00000 -0.00004 -0.00004 -0.09754 D95 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D96 2.90005 0.00000 0.00000 -0.00003 -0.00003 2.90002 D97 -2.90009 0.00000 0.00000 0.00006 0.00006 -2.90003 D98 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000279 0.001800 YES RMS Displacement 0.000063 0.001200 YES Predicted change in Energy=-1.240523D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0987 -DE/DX = 0.0 ! ! R2 R(1,7) 1.098 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4244 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4244 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3892 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0773 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3929 -DE/DX = 0.0 ! ! R8 R(2,10) 2.3155 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0773 -DE/DX = 0.0 ! ! R10 R(3,8) 1.3929 -DE/DX = 0.0 ! ! R11 R(3,13) 2.3157 -DE/DX = 0.0 ! ! R12 R(4,17) 2.3504 -DE/DX = 0.0 ! ! R13 R(4,18) 2.3502 -DE/DX = 0.0 ! ! R14 R(10,11) 1.5151 -DE/DX = 0.0 ! ! R15 R(10,15) 1.3866 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0891 -DE/DX = 0.0 ! ! R17 R(11,12) 1.5582 -DE/DX = 0.0 ! ! R18 R(11,17) 1.0955 -DE/DX = 0.0 ! ! R19 R(11,22) 1.0989 -DE/DX = 0.0 ! ! R20 R(12,13) 1.5151 -DE/DX = 0.0 ! ! R21 R(12,18) 1.0955 -DE/DX = 0.0 ! ! R22 R(12,23) 1.0989 -DE/DX = 0.0 ! ! R23 R(13,14) 1.3866 -DE/DX = 0.0 ! ! R24 R(13,19) 1.0891 -DE/DX = 0.0 ! ! R25 R(14,15) 1.4078 -DE/DX = 0.0 ! ! R26 R(14,20) 1.0883 -DE/DX = 0.0 ! ! R27 R(15,21) 1.0883 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.0601 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.887 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.887 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.7872 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.7873 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.3907 -DE/DX = 0.0 ! ! A7 A(3,2,5) 127.1115 -DE/DX = 0.0 ! ! A8 A(3,2,9) 108.9929 -DE/DX = 0.0 ! ! A9 A(3,2,10) 106.8172 -DE/DX = 0.0 ! ! A10 A(5,2,9) 114.2777 -DE/DX = 0.0 ! ! A11 A(5,2,10) 88.4751 -DE/DX = 0.0 ! ! A12 A(9,2,10) 106.8862 -DE/DX = 0.0 ! ! A13 A(2,3,6) 127.1128 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.9924 -DE/DX = 0.0 ! ! A15 A(2,3,13) 106.8154 -DE/DX = 0.0 ! ! A16 A(6,3,8) 114.2782 -DE/DX = 0.0 ! ! A17 A(6,3,13) 88.4737 -DE/DX = 0.0 ! ! A18 A(8,3,13) 106.8876 -DE/DX = 0.0 ! ! A19 A(1,4,17) 104.5003 -DE/DX = 0.0 ! ! A20 A(1,4,18) 104.4949 -DE/DX = 0.0 ! ! A21 A(17,4,18) 60.4731 -DE/DX = 0.0 ! ! A22 A(1,8,3) 106.8829 -DE/DX = 0.0 ! ! A23 A(1,9,2) 106.8827 -DE/DX = 0.0 ! ! A24 A(2,10,11) 93.7253 -DE/DX = 0.0 ! ! A25 A(2,10,15) 98.9716 -DE/DX = 0.0 ! ! A26 A(2,10,16) 99.6506 -DE/DX = 0.0 ! ! A27 A(11,10,15) 120.2494 -DE/DX = 0.0 ! ! A28 A(11,10,16) 115.5326 -DE/DX = 0.0 ! ! A29 A(15,10,16) 119.2225 -DE/DX = 0.0 ! ! A30 A(10,11,12) 112.7309 -DE/DX = 0.0 ! ! A31 A(10,11,17) 109.4934 -DE/DX = 0.0 ! ! A32 A(10,11,22) 107.6843 -DE/DX = 0.0 ! ! A33 A(12,11,17) 111.6645 -DE/DX = 0.0 ! ! A34 A(12,11,22) 109.2791 -DE/DX = 0.0 ! ! A35 A(17,11,22) 105.6693 -DE/DX = 0.0 ! ! A36 A(11,12,13) 112.7303 -DE/DX = 0.0 ! ! A37 A(11,12,18) 111.6651 -DE/DX = 0.0 ! ! A38 A(11,12,23) 109.2794 -DE/DX = 0.0 ! ! A39 A(13,12,18) 109.491 -DE/DX = 0.0 ! ! A40 A(13,12,23) 107.6867 -DE/DX = 0.0 ! ! A41 A(18,12,23) 105.6691 -DE/DX = 0.0 ! ! A42 A(3,13,12) 93.7186 -DE/DX = 0.0 ! ! A43 A(3,13,14) 98.9694 -DE/DX = 0.0 ! ! A44 A(3,13,19) 99.6548 -DE/DX = 0.0 ! ! A45 A(12,13,14) 120.2519 -DE/DX = 0.0 ! ! A46 A(12,13,19) 115.5328 -DE/DX = 0.0 ! ! A47 A(14,13,19) 119.2219 -DE/DX = 0.0 ! ! A48 A(13,14,15) 118.4542 -DE/DX = 0.0 ! ! A49 A(13,14,20) 120.2857 -DE/DX = 0.0 ! ! A50 A(15,14,20) 119.7792 -DE/DX = 0.0 ! ! A51 A(10,15,14) 118.4537 -DE/DX = 0.0 ! ! A52 A(10,15,21) 120.2862 -DE/DX = 0.0 ! ! A53 A(14,15,21) 119.7792 -DE/DX = 0.0 ! ! A54 A(4,17,11) 123.5111 -DE/DX = 0.0 ! ! A55 A(4,18,12) 123.5188 -DE/DX = 0.0 ! ! D1 D(7,1,4,17) 148.659 -DE/DX = 0.0 ! ! D2 D(7,1,4,18) -148.6587 -DE/DX = 0.0 ! ! D3 D(8,1,4,17) -90.3209 -DE/DX = 0.0 ! ! D4 D(8,1,4,18) -27.6386 -DE/DX = 0.0 ! ! D5 D(9,1,4,17) 27.6389 -DE/DX = 0.0 ! ! D6 D(9,1,4,18) 90.3212 -DE/DX = 0.0 ! ! D7 D(4,1,8,3) 110.4324 -DE/DX = 0.0 ! ! D8 D(7,1,8,3) -128.3836 -DE/DX = 0.0 ! ! D9 D(9,1,8,3) -9.0637 -DE/DX = 0.0 ! ! D10 D(4,1,9,2) -110.4322 -DE/DX = 0.0 ! ! D11 D(7,1,9,2) 128.3837 -DE/DX = 0.0 ! ! D12 D(8,1,9,2) 9.0639 -DE/DX = 0.0 ! ! D13 D(5,2,3,6) -0.0021 -DE/DX = 0.0 ! ! D14 D(5,2,3,8) 143.6768 -DE/DX = 0.0 ! ! D15 D(5,2,3,13) -101.1752 -DE/DX = 0.0 ! ! D16 D(9,2,3,6) -143.6786 -DE/DX = 0.0 ! ! D17 D(9,2,3,8) 0.0003 -DE/DX = 0.0 ! ! D18 D(9,2,3,13) 115.1482 -DE/DX = 0.0 ! ! D19 D(10,2,3,6) 101.1739 -DE/DX = 0.0 ! ! D20 D(10,2,3,8) -115.1473 -DE/DX = 0.0 ! ! D21 D(10,2,3,13) 0.0007 -DE/DX = 0.0 ! ! D22 D(3,2,9,1) -5.6612 -DE/DX = 0.0 ! ! D23 D(5,2,9,1) -154.4497 -DE/DX = 0.0 ! ! D24 D(10,2,9,1) 109.4418 -DE/DX = 0.0 ! ! D25 D(3,2,10,11) 64.9001 -DE/DX = 0.0 ! ! D26 D(3,2,10,15) -56.5237 -DE/DX = 0.0 ! ! D27 D(3,2,10,16) -178.4069 -DE/DX = 0.0 ! ! D28 D(5,2,10,11) -166.6008 -DE/DX = 0.0 ! ! D29 D(5,2,10,15) 71.9754 -DE/DX = 0.0 ! ! D30 D(5,2,10,16) -49.9078 -DE/DX = 0.0 ! ! D31 D(9,2,10,11) -51.6552 -DE/DX = 0.0 ! ! D32 D(9,2,10,15) -173.079 -DE/DX = 0.0 ! ! D33 D(9,2,10,16) 65.0378 -DE/DX = 0.0 ! ! D34 D(2,3,8,1) 5.6608 -DE/DX = 0.0 ! ! D35 D(6,3,8,1) 154.4516 -DE/DX = 0.0 ! ! D36 D(13,3,8,1) -109.4406 -DE/DX = 0.0 ! ! D37 D(2,3,13,12) -64.9031 -DE/DX = 0.0 ! ! D38 D(2,3,13,14) 56.5213 -DE/DX = 0.0 ! ! D39 D(2,3,13,19) 178.4046 -DE/DX = 0.0 ! ! D40 D(6,3,13,12) 166.5972 -DE/DX = 0.0 ! ! D41 D(6,3,13,14) -71.9784 -DE/DX = 0.0 ! ! D42 D(6,3,13,19) 49.9049 -DE/DX = 0.0 ! ! D43 D(8,3,13,12) 51.6514 -DE/DX = 0.0 ! ! D44 D(8,3,13,14) 173.0758 -DE/DX = 0.0 ! ! D45 D(8,3,13,19) -65.0409 -DE/DX = 0.0 ! ! D46 D(1,4,17,11) 72.626 -DE/DX = 0.0 ! ! D47 D(18,4,17,11) -26.0378 -DE/DX = 0.0 ! ! D48 D(1,4,18,12) -72.6419 -DE/DX = 0.0 ! ! D49 D(17,4,18,12) 26.031 -DE/DX = 0.0 ! ! D50 D(2,10,11,12) -70.0226 -DE/DX = 0.0 ! ! D51 D(2,10,11,17) 54.9299 -DE/DX = 0.0 ! ! D52 D(2,10,11,22) 169.36 -DE/DX = 0.0 ! ! D53 D(15,10,11,12) 32.6205 -DE/DX = 0.0 ! ! D54 D(15,10,11,17) 157.573 -DE/DX = 0.0 ! ! D55 D(15,10,11,22) -87.9969 -DE/DX = 0.0 ! ! D56 D(16,10,11,12) -172.5718 -DE/DX = 0.0 ! ! D57 D(16,10,11,17) -47.6193 -DE/DX = 0.0 ! ! D58 D(16,10,11,22) 66.8108 -DE/DX = 0.0 ! ! D59 D(2,10,15,14) 65.2516 -DE/DX = 0.0 ! ! D60 D(2,10,15,21) -100.8375 -DE/DX = 0.0 ! ! D61 D(11,10,15,14) -34.4324 -DE/DX = 0.0 ! ! D62 D(11,10,15,21) 159.4784 -DE/DX = 0.0 ! ! D63 D(16,10,15,14) 171.6778 -DE/DX = 0.0 ! ! D64 D(16,10,15,21) 5.5887 -DE/DX = 0.0 ! ! D65 D(10,11,12,13) -0.0091 -DE/DX = 0.0 ! ! D66 D(10,11,12,18) 123.7477 -DE/DX = 0.0 ! ! D67 D(10,11,12,23) -119.712 -DE/DX = 0.0 ! ! D68 D(17,11,12,13) -123.7691 -DE/DX = 0.0 ! ! D69 D(17,11,12,18) -0.0123 -DE/DX = 0.0 ! ! D70 D(17,11,12,23) 116.528 -DE/DX = 0.0 ! ! D71 D(22,11,12,13) 119.6909 -DE/DX = 0.0 ! ! D72 D(22,11,12,18) -116.5523 -DE/DX = 0.0 ! ! D73 D(22,11,12,23) -0.012 -DE/DX = 0.0 ! ! D74 D(10,11,17,4) -101.4794 -DE/DX = 0.0 ! ! D75 D(12,11,17,4) 24.0886 -DE/DX = 0.0 ! ! D76 D(22,11,17,4) 142.8004 -DE/DX = 0.0 ! ! D77 D(11,12,13,3) 70.0308 -DE/DX = 0.0 ! ! D78 D(11,12,13,14) -32.6062 -DE/DX = 0.0 ! ! D79 D(11,12,13,19) 172.5814 -DE/DX = 0.0 ! ! D80 D(18,12,13,3) -54.9203 -DE/DX = 0.0 ! ! D81 D(18,12,13,14) -157.5573 -DE/DX = 0.0 ! ! D82 D(18,12,13,19) 47.6303 -DE/DX = 0.0 ! ! D83 D(23,12,13,3) -169.3502 -DE/DX = 0.0 ! ! D84 D(23,12,13,14) 88.0129 -DE/DX = 0.0 ! ! D85 D(23,12,13,19) -66.7996 -DE/DX = 0.0 ! ! D86 D(11,12,18,4) -24.0725 -DE/DX = 0.0 ! ! D87 D(13,12,18,4) 101.4934 -DE/DX = 0.0 ! ! D88 D(23,12,18,4) -142.7849 -DE/DX = 0.0 ! ! D89 D(3,13,14,15) -65.2466 -DE/DX = 0.0 ! ! D90 D(3,13,14,20) 100.8434 -DE/DX = 0.0 ! ! D91 D(12,13,14,15) 34.4288 -DE/DX = 0.0 ! ! D92 D(12,13,14,20) -159.4812 -DE/DX = 0.0 ! ! D93 D(19,13,14,15) -171.6762 -DE/DX = 0.0 ! ! D94 D(19,13,14,20) -5.5863 -DE/DX = 0.0 ! ! D95 D(13,14,15,10) -0.0007 -DE/DX = 0.0 ! ! D96 D(13,14,15,21) 166.1609 -DE/DX = 0.0 ! ! D97 D(20,14,15,10) -166.1629 -DE/DX = 0.0 ! ! D98 D(20,14,15,21) -0.0014 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.431510 0.000258 0.334868 2 6 0 -0.739851 -0.694722 -0.998130 3 6 0 -0.739749 0.694498 -0.998396 4 1 0 -2.264052 0.000449 1.420699 5 1 0 -0.459979 -1.344889 -1.810205 6 1 0 -0.459756 1.344332 -1.810697 7 1 0 -3.508251 0.000296 0.119852 8 8 0 -1.823053 1.148030 -0.249447 9 8 0 -1.823224 -1.147819 -0.249014 10 6 0 1.175929 -1.364583 0.116688 11 6 0 0.729259 -0.778854 1.440696 12 6 0 0.729337 0.779323 1.440390 13 6 0 1.176278 1.364474 0.116219 14 6 0 2.118525 0.703565 -0.657115 15 6 0 2.118343 -0.704190 -0.656880 16 1 0 1.073528 -2.444758 0.022827 17 1 0 -0.253684 -1.183196 1.706318 18 1 0 -0.253617 1.183879 1.705640 19 1 0 1.074155 2.444641 0.021964 20 1 0 2.684212 1.243879 -1.413722 21 1 0 2.683871 -1.244902 -1.413321 22 1 0 1.418691 -1.141555 2.215734 23 1 0 1.418641 1.142265 2.215428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263093 0.000000 3 C 2.263099 1.389220 0.000000 4 H 1.098668 2.942309 2.942316 0.000000 5 H 3.209001 1.077270 2.212782 3.937430 0.000000 6 H 3.209018 2.212794 1.077271 3.937439 2.689221 7 H 1.097999 3.065448 3.065452 1.800065 3.850533 8 O 1.424438 2.264859 1.392898 2.073839 3.241694 9 O 1.424433 1.392898 2.264866 2.073834 2.081968 10 C 3.863161 2.315545 3.025401 3.923930 2.527746 11 C 3.438071 2.848374 3.205919 3.093157 3.507569 12 C 3.438034 3.205886 2.848348 3.093122 4.061172 13 C 3.863292 3.025494 2.315684 3.924041 3.705279 14 C 4.709723 3.200283 2.878591 4.900884 3.489193 15 C 4.709668 2.878509 3.200257 4.900840 2.896273 16 H 4.284946 2.719066 3.766403 4.367210 2.630848 17 H 2.832731 2.790878 3.328283 2.350356 3.526278 18 H 2.832525 3.328053 2.790633 2.350223 4.335715 19 H 4.285161 3.766539 2.719262 4.367397 4.480062 20 H 5.547501 3.956653 3.492538 5.836555 4.092048 21 H 5.547406 3.492414 3.956590 5.836481 3.170380 22 H 4.434573 3.897164 4.284926 3.936857 4.447351 23 H 4.434451 4.284923 3.897154 3.936695 5.091255 6 7 8 9 10 6 H 0.000000 7 H 3.850555 0.000000 8 O 2.081974 2.072092 0.000000 9 O 3.241714 2.072087 2.295848 0.000000 10 C 3.705199 4.878980 3.929526 3.029132 0.000000 11 C 4.061186 4.506461 3.617148 3.083249 1.515121 12 C 3.507527 4.506423 3.083211 3.617116 2.558900 13 C 2.527849 4.879119 3.029282 3.929633 2.729057 14 C 2.896354 5.723537 3.987453 4.373963 2.400936 15 C 3.489173 5.723475 4.373937 3.987368 1.386603 16 H 4.479952 5.194266 4.623033 3.185454 1.089070 17 H 4.335926 3.809164 3.423821 2.507594 2.145604 18 H 3.526027 3.808968 2.507346 3.423617 3.326114 19 H 2.631010 5.194502 3.185700 4.623202 3.811760 20 H 3.170523 6.499611 4.656196 5.233902 3.379518 21 H 4.091996 6.499501 5.233841 4.656065 2.151543 22 H 5.091203 5.474605 4.672068 4.072472 2.124776 23 H 4.447347 5.474468 4.072373 4.672006 3.278400 11 12 13 14 15 11 C 0.000000 12 C 1.558177 0.000000 13 C 2.558890 1.515120 0.000000 14 C 2.920349 2.516965 1.386605 0.000000 15 C 2.516933 2.920392 2.400945 1.407755 0.000000 16 H 2.214523 3.538736 3.811761 3.386189 2.140845 17 H 1.095547 2.211002 3.326233 3.843573 3.382404 18 H 2.211009 1.095546 2.145571 3.382362 3.843501 19 H 3.538739 2.214523 1.089071 2.140842 3.386191 20 H 4.007616 3.490459 2.151540 1.088299 2.165176 21 H 3.490433 4.007663 3.379522 2.165176 1.088299 22 H 1.098887 2.183150 3.278248 3.485326 2.988765 23 H 2.183153 1.098886 2.124805 2.988946 3.485561 16 17 18 19 20 16 H 0.000000 17 H 2.487402 0.000000 18 H 4.214283 2.367075 0.000000 19 H 4.889399 4.214428 2.487421 0.000000 20 H 4.273642 4.925096 4.285424 2.468868 0.000000 21 H 2.468883 4.285462 4.925011 4.273635 2.488781 22 H 2.574163 1.748735 2.909373 4.218072 4.523802 23 H 4.218215 2.909232 1.748731 2.574128 3.844831 21 22 23 21 H 0.000000 22 H 3.844659 0.000000 23 H 4.524068 2.283821 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.404117 -0.000041 0.418652 2 6 0 0.758507 0.694665 -0.970930 3 6 0 0.758505 -0.694555 -0.971035 4 1 0 2.199997 -0.000118 1.498192 5 1 0 0.506243 1.344718 -1.792092 6 1 0 0.506213 -1.344503 -1.792271 7 1 0 3.487519 -0.000030 0.240210 8 8 0 1.815864 -1.147924 -0.185788 9 8 0 1.815870 1.147924 -0.185623 10 6 0 -1.193958 1.364523 0.078315 11 6 0 -0.792326 0.778980 1.416755 12 6 0 -0.792291 -0.779197 1.416633 13 6 0 -1.194112 -1.364533 0.078160 14 6 0 -2.109684 -0.703780 -0.726706 15 6 0 -2.109601 0.703974 -0.726633 16 1 0 -1.088508 2.444694 -0.012154 17 1 0 0.181035 1.183421 1.715451 18 1 0 0.181146 -1.183654 1.715054 19 1 0 -1.088787 -2.444705 -0.012454 20 1 0 -2.649398 -1.244222 -1.501964 21 1 0 -2.649234 1.244559 -1.501849 22 1 0 -1.507623 1.141724 2.167967 23 1 0 -1.507413 -1.142096 2.167936 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100665 1.0127444 0.9486831 ********************************************************************** 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 -1.01319 -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 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11232 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 0.22888 0.23612 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50830 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57935 Alpha virt. eigenvalues -- 0.60744 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 0.81070 0.82847 Alpha virt. eigenvalues -- 0.84210 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89805 0.91385 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00794 1.01439 1.02296 Alpha virt. eigenvalues -- 1.02724 1.09209 1.09920 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15186 1.18945 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36727 1.37045 1.39834 1.42706 1.43216 Alpha virt. eigenvalues -- 1.43860 1.47574 1.49204 1.52643 1.58529 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 1.97837 Alpha virt. eigenvalues -- 1.98102 2.00054 2.01937 2.04159 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14082 2.16021 2.23011 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27989 2.29194 2.30960 2.31855 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52226 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76592 2.80389 2.86686 2.87994 2.94457 Alpha virt. eigenvalues -- 3.10577 3.13119 4.00623 4.10577 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 0.00002 0.99303 0.00001 0.00000 2 2S 0.00009 0.00034 0.04864 -0.00058 0.00000 3 2PX -0.00004 -0.00015 -0.00077 -0.00008 0.00000 4 2PY -0.00041 0.00011 0.00000 0.00000 0.00008 5 2PZ -0.00005 -0.00020 -0.00067 -0.00010 0.00000 6 3S -0.00074 -0.00276 -0.01350 0.00274 0.00000 7 3PX 0.00011 0.00041 0.00060 -0.00136 0.00000 8 3PY 0.00110 -0.00030 0.00000 0.00000 0.00025 9 3PZ 0.00015 0.00056 -0.00001 -0.00099 0.00000 10 4XX 0.00002 0.00008 -0.00875 0.00007 0.00000 11 4YY 0.00010 0.00037 -0.00875 0.00003 0.00000 12 4ZZ 0.00003 0.00010 -0.00878 0.00002 0.00000 13 4XY 0.00013 -0.00003 0.00000 0.00000 0.00002 14 4XZ 0.00002 0.00009 0.00006 0.00025 0.00000 15 4YZ 0.00016 -0.00004 0.00000 0.00000 0.00003 16 2 C 1S -0.00001 0.00001 -0.00012 0.70313 -0.70127 17 2S -0.00010 0.00029 -0.00038 0.03466 -0.03555 18 2PX -0.00017 0.00021 0.00006 0.00041 -0.00036 19 2PY -0.00006 0.00014 0.00014 0.00024 0.00010 20 2PZ -0.00013 0.00016 0.00002 0.00060 -0.00067 21 3S 0.00136 -0.00181 0.00089 -0.00719 0.01898 22 3PX 0.00086 -0.00070 0.00066 0.00005 0.00024 23 3PY 0.00027 -0.00058 -0.00057 -0.00047 -0.00480 24 3PZ 0.00080 -0.00054 0.00080 -0.00081 0.00264 25 4XX -0.00009 0.00008 0.00007 -0.00640 0.00610 26 4YY -0.00014 0.00003 -0.00003 -0.00646 0.00588 27 4ZZ -0.00006 0.00003 -0.00003 -0.00636 0.00603 28 4XY -0.00002 0.00008 -0.00004 0.00009 0.00002 29 4XZ -0.00005 0.00005 0.00018 0.00019 -0.00019 30 4YZ -0.00001 0.00007 0.00000 -0.00007 0.00001 31 3 C 1S 0.00001 0.00000 -0.00012 0.70093 0.70347 32 2S 0.00023 0.00020 -0.00038 0.03454 0.03566 33 2PX 0.00025 0.00009 0.00006 0.00041 0.00036 34 2PY -0.00012 -0.00009 -0.00014 -0.00024 0.00010 35 2PZ 0.00019 0.00008 0.00002 0.00060 0.00067 36 3S -0.00208 -0.00088 0.00089 -0.00713 -0.01900 37 3PX -0.00109 -0.00017 0.00066 0.00005 -0.00024 38 3PY 0.00053 0.00037 0.00057 0.00048 -0.00480 39 3PZ -0.00096 -0.00006 0.00080 -0.00080 -0.00265 40 4XX 0.00012 0.00003 0.00007 -0.00638 -0.00612 41 4YY 0.00014 -0.00004 -0.00003 -0.00644 -0.00590 42 4ZZ 0.00007 0.00000 -0.00003 -0.00634 -0.00605 43 4XY -0.00005 -0.00006 0.00004 -0.00009 0.00002 44 4XZ 0.00007 0.00002 0.00018 0.00019 0.00019 45 4YZ -0.00005 -0.00006 0.00000 0.00007 0.00001 46 4 H 1S 0.00003 0.00011 -0.00007 -0.00013 0.00000 47 2S 0.00004 0.00016 0.00276 -0.00005 0.00000 48 5 H 1S -0.00001 0.00012 0.00006 -0.00026 0.00012 49 2S 0.00008 0.00009 0.00039 0.00140 -0.00070 50 6 H 1S 0.00007 0.00010 0.00006 -0.00026 -0.00012 51 2S -0.00003 0.00012 0.00039 0.00139 0.00070 52 7 H 1S 0.00005 0.00017 -0.00018 -0.00007 0.00000 53 2S 0.00003 0.00013 0.00240 0.00015 0.00000 54 8 O 1S 0.86045 0.49506 -0.00007 -0.00003 -0.00014 55 2S 0.02227 0.01289 0.00001 0.00009 -0.00035 56 2PX -0.00023 -0.00013 -0.00009 0.00008 0.00006 57 2PY 0.00078 0.00042 0.00000 0.00004 -0.00003 58 2PZ -0.00009 -0.00003 -0.00006 0.00006 0.00002 59 3S 0.01153 0.00642 0.00114 0.00000 0.00352 60 3PX -0.00036 -0.00008 0.00053 -0.00028 -0.00045 61 3PY 0.00028 0.00027 -0.00039 -0.00072 0.00031 62 3PZ -0.00013 -0.00007 0.00039 -0.00014 0.00008 63 4XX -0.00714 -0.00408 -0.00010 -0.00015 -0.00038 64 4YY -0.00718 -0.00418 -0.00050 -0.00004 -0.00038 65 4ZZ -0.00714 -0.00409 -0.00002 -0.00008 -0.00034 66 4XY -0.00001 0.00000 -0.00016 0.00009 0.00017 67 4XZ -0.00002 -0.00004 -0.00020 -0.00032 -0.00037 68 4YZ -0.00002 -0.00001 -0.00020 0.00004 0.00013 69 9 O 1S -0.49505 0.86045 -0.00007 -0.00003 0.00014 70 2S -0.01278 0.02234 0.00001 0.00009 0.00035 71 2PX 0.00013 -0.00023 -0.00009 0.00008 -0.00006 72 2PY 0.00046 -0.00075 0.00000 -0.00004 -0.00003 73 2PZ 0.00006 -0.00007 -0.00006 0.00006 -0.00002 74 3S -0.00675 0.01134 0.00114 0.00001 -0.00352 75 3PX 0.00027 -0.00025 0.00053 -0.00028 0.00045 76 3PY 0.00011 -0.00038 0.00039 0.00072 0.00031 77 3PZ 0.00008 -0.00013 0.00039 -0.00014 -0.00008 78 4XX 0.00412 -0.00711 -0.00010 -0.00015 0.00038 79 4YY 0.00411 -0.00722 -0.00050 -0.00004 0.00038 80 4ZZ 0.00412 -0.00712 -0.00002 -0.00008 0.00034 81 4XY -0.00001 0.00001 0.00016 -0.00009 0.00017 82 4XZ 0.00000 -0.00005 -0.00020 -0.00032 0.00037 83 4YZ -0.00001 0.00002 0.00020 -0.00004 0.00013 84 10 C 1S 0.00002 -0.00002 0.00004 -0.00011 0.00022 85 2S 0.00010 -0.00011 0.00012 -0.00041 0.00085 86 2PX 0.00001 0.00002 0.00003 -0.00010 0.00008 87 2PY 0.00000 0.00000 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124 4YY -0.00217 125 4ZZ -0.00062 126 4XY 0.00716 127 4XZ 0.00968 128 4YZ 0.00762 129 13 C 1S 1.99262 130 2S 0.70383 131 2PX 0.61235 132 2PY 0.72536 133 2PZ 0.68244 134 3S 0.59619 135 3PX 0.32768 136 3PY 0.24310 137 3PZ 0.25796 138 4XX -0.01515 139 4YY 0.01157 140 4ZZ -0.00535 141 4XY 0.00395 142 4XZ 0.00662 143 4YZ 0.00631 144 14 C 1S 1.99191 145 2S 0.70501 146 2PX 0.64895 147 2PY 0.74796 148 2PZ 0.68315 149 3S 0.50002 150 3PX 0.32197 151 3PY 0.20202 152 3PZ 0.30110 153 4XX -0.01176 154 4YY 0.00154 155 4ZZ -0.00528 156 4XY 0.00869 157 4XZ 0.00540 158 4YZ 0.00997 159 15 C 1S 1.99191 160 2S 0.70501 161 2PX 0.64895 162 2PY 0.74795 163 2PZ 0.68316 164 3S 0.50002 165 3PX 0.32196 166 3PY 0.20204 167 3PZ 0.30110 168 4XX -0.01176 169 4YY 0.00155 170 4ZZ -0.00528 171 4XY 0.00869 172 4XZ 0.00540 173 4YZ 0.00997 174 16 H 1S 0.53359 175 2S 0.34361 176 17 H 1S 0.53199 177 2S 0.32147 178 18 H 1S 0.53199 179 2S 0.32147 180 19 H 1S 0.53359 181 2S 0.34361 182 20 H 1S 0.53307 183 2S 0.35110 184 21 H 1S 0.53307 185 2S 0.35110 186 22 H 1S 0.52953 187 2S 0.32409 188 23 H 1S 0.52953 189 2S 0.32409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.669065 -0.058175 -0.058175 0.360622 0.005649 0.005649 2 C -0.058175 4.923716 0.490222 0.004887 0.381032 -0.042178 3 C -0.058175 0.490222 4.923717 0.004888 -0.042178 0.381030 4 H 0.360622 0.004887 0.004888 0.665530 -0.000394 -0.000394 5 H 0.005649 0.381032 -0.042178 -0.000394 0.540701 -0.000192 6 H 0.005649 -0.042178 0.381030 -0.000394 -0.000192 0.540694 7 H 0.366224 0.003982 0.003982 -0.072753 0.000081 0.000081 8 O 0.255652 -0.039176 0.230648 -0.050941 0.002500 -0.036732 9 O 0.255655 0.230646 -0.039175 -0.050942 -0.036733 0.002500 10 C 0.000260 0.109664 -0.006324 0.000714 -0.018630 0.001041 11 C -0.000448 -0.004124 -0.014422 0.000521 0.000461 0.000286 12 C -0.000448 -0.014420 -0.004117 0.000523 0.000286 0.000461 13 C 0.000261 -0.006324 0.109653 0.000714 0.001041 -0.018624 14 C -0.000126 -0.022832 -0.016888 -0.000062 0.002106 -0.004214 15 C -0.000126 -0.016901 -0.022838 -0.000062 -0.004215 0.002106 16 H -0.000038 -0.008904 0.001100 0.000009 -0.000381 -0.000034 17 H -0.000291 -0.010504 0.000553 -0.001802 0.000522 -0.000050 18 H -0.000292 0.000553 -0.010512 -0.001804 -0.000050 0.000522 19 H -0.000038 0.001099 -0.008900 0.000009 -0.000034 -0.000380 20 H 0.000000 -0.000074 0.000631 0.000000 0.000020 0.000298 21 H 0.000000 0.000631 -0.000074 0.000000 0.000298 0.000020 22 H -0.000014 0.002064 0.000341 0.000088 -0.000059 0.000003 23 H -0.000014 0.000341 0.002064 0.000088 0.000003 -0.000059 7 8 9 10 11 12 1 C 0.366224 0.255652 0.255655 0.000260 -0.000448 -0.000448 2 C 0.003982 -0.039176 0.230646 0.109664 -0.004124 -0.014420 3 C 0.003982 0.230648 -0.039175 -0.006324 -0.014422 -0.004117 4 H -0.072753 -0.050941 -0.050942 0.000714 0.000521 0.000523 5 H 0.000081 0.002500 -0.036733 -0.018630 0.000461 0.000286 6 H 0.000081 -0.036732 0.002500 0.001041 0.000286 0.000461 7 H 0.618306 -0.035472 -0.035473 -0.000074 0.000065 0.000065 8 O -0.035472 8.190563 -0.042485 -0.000389 0.000321 -0.004500 9 O -0.035473 -0.042485 8.190571 -0.010798 -0.004495 0.000320 10 C -0.000074 -0.000389 -0.010798 4.999282 0.374475 -0.033022 11 C 0.000065 0.000321 -0.004495 0.374475 5.060580 0.333679 12 C 0.000065 -0.004500 0.000320 -0.033022 0.333679 5.060593 13 C -0.000074 -0.010795 -0.000388 -0.022710 -0.033026 0.374478 14 C 0.000006 0.000580 0.000474 -0.043944 -0.031229 -0.023519 15 C 0.000006 0.000474 0.000580 0.553407 -0.023518 -0.031232 16 H 0.000000 -0.000011 0.000524 0.361914 -0.051199 0.005215 17 H 0.000259 0.000124 0.013075 -0.033813 0.352750 -0.027676 18 H 0.000259 0.013084 0.000124 0.001388 -0.027674 0.352743 19 H 0.000000 0.000523 -0.000011 0.000137 0.005215 -0.051200 20 H 0.000000 -0.000014 0.000001 0.006077 -0.000156 0.005698 21 H 0.000000 0.000001 -0.000014 -0.052128 0.005698 -0.000156 22 H -0.000002 -0.000028 0.000029 -0.039437 0.375820 -0.034060 23 H -0.000002 0.000029 -0.000028 0.002385 -0.034061 0.375819 13 14 15 16 17 18 1 C 0.000261 -0.000126 -0.000126 -0.000038 -0.000291 -0.000292 2 C -0.006324 -0.022832 -0.016901 -0.008904 -0.010504 0.000553 3 C 0.109653 -0.016888 -0.022838 0.001100 0.000553 -0.010512 4 H 0.000714 -0.000062 -0.000062 0.000009 -0.001802 -0.001804 5 H 0.001041 0.002106 -0.004215 -0.000381 0.000522 -0.000050 6 H -0.018624 -0.004214 0.002106 -0.000034 -0.000050 0.000522 7 H -0.000074 0.000006 0.000006 0.000000 0.000259 0.000259 8 O -0.010795 0.000580 0.000474 -0.000011 0.000124 0.013084 9 O -0.000388 0.000474 0.000580 0.000524 0.013075 0.000124 10 C -0.022710 -0.043944 0.553407 0.361914 -0.033813 0.001388 11 C -0.033026 -0.031229 -0.023518 -0.051199 0.352750 -0.027674 12 C 0.374478 -0.023519 -0.031232 0.005215 -0.027676 0.352743 13 C 4.999255 0.553429 -0.043944 0.000137 0.001389 -0.033819 14 C 0.553429 4.906209 0.509928 0.007379 0.001073 0.003492 15 C -0.043944 0.509928 4.906253 -0.042416 0.003493 0.001074 16 H 0.000137 0.007379 -0.042416 0.613632 -0.000667 -0.000156 17 H 0.001389 0.001073 0.003493 -0.000667 0.605942 -0.012412 18 H -0.033819 0.003492 0.001074 -0.000156 -0.012412 0.605948 19 H 0.361913 -0.042415 0.007379 -0.000004 -0.000156 -0.000665 20 H -0.052127 0.367130 -0.051751 -0.000145 0.000017 -0.000199 21 H 0.006077 -0.051750 0.367131 -0.007994 -0.000199 0.000017 22 H 0.002383 0.001688 -0.005865 -0.000656 -0.042568 0.004405 23 H -0.039432 -0.005862 0.001687 -0.000112 0.004405 -0.042570 19 20 21 22 23 1 C -0.000038 0.000000 0.000000 -0.000014 -0.000014 2 C 0.001099 -0.000074 0.000631 0.002064 0.000341 3 C -0.008900 0.000631 -0.000074 0.000341 0.002064 4 H 0.000009 0.000000 0.000000 0.000088 0.000088 5 H -0.000034 0.000020 0.000298 -0.000059 0.000003 6 H -0.000380 0.000298 0.000020 0.000003 -0.000059 7 H 0.000000 0.000000 0.000000 -0.000002 -0.000002 8 O 0.000523 -0.000014 0.000001 -0.000028 0.000029 9 O -0.000011 0.000001 -0.000014 0.000029 -0.000028 10 C 0.000137 0.006077 -0.052128 -0.039437 0.002385 11 C 0.005215 -0.000156 0.005698 0.375820 -0.034061 12 C -0.051200 0.005698 -0.000156 -0.034060 0.375819 13 C 0.361913 -0.052127 0.006077 0.002383 -0.039432 14 C -0.042415 0.367130 -0.051750 0.001688 -0.005862 15 C 0.007379 -0.051751 0.367131 -0.005865 0.001687 16 H -0.000004 -0.000145 -0.007994 -0.000656 -0.000112 17 H -0.000156 0.000017 -0.000199 -0.042568 0.004405 18 H -0.000665 -0.000199 0.000017 0.004405 -0.042570 19 H 0.613634 -0.007995 -0.000145 -0.000112 -0.000657 20 H -0.007995 0.624219 -0.007408 -0.000001 -0.000050 21 H -0.000145 -0.007408 0.624219 -0.000050 -0.000001 22 H -0.000112 -0.000001 -0.000050 0.602094 -0.012447 23 H -0.000657 -0.000050 -0.000001 -0.012447 0.602096 Mulliken charges: 1 1 C 0.199149 2 C 0.074773 3 C 0.074775 4 H 0.140558 5 H 0.168164 6 H 0.168164 7 H 0.150532 8 O -0.473955 9 O -0.473957 10 C -0.149476 11 C -0.285519 12 C -0.285530 13 C -0.149467 14 C -0.110654 15 C -0.110652 16 H 0.122807 17 H 0.146535 18 H 0.146543 19 H 0.122802 20 H 0.115827 21 H 0.115826 22 H 0.146380 23 H 0.146376 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.490239 2 C 0.242937 3 C 0.242938 8 O -0.473955 9 O -0.473957 10 C -0.026669 11 C 0.007396 12 C 0.007389 13 C -0.026665 14 C 0.005173 15 C 0.005174 Electronic spatial extent (au): = 1462.8748 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2911 Y= 0.0000 Z= -0.2504 Tot= 0.3840 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0615 YY= -66.2574 ZZ= -61.0980 XY= 0.0000 XZ= 2.5922 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5892 YY= -1.7851 ZZ= 3.3743 XY= 0.0000 XZ= 2.5922 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3322 YYY= 0.0009 ZZZ= -4.5896 XYY= -4.5858 XXY= -0.0009 XXZ= 2.3232 XZZ= 4.2930 YZZ= -0.0002 YYZ= -4.6297 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3452 YYYY= -454.0210 ZZZZ= -400.8081 XXXY= -0.0007 XXXZ= 25.2450 YYYX= 0.0014 YYYZ= -0.0008 ZZZX= -1.4217 ZZZY= 0.0014 XXYY= -270.3059 XXZZ= -230.4593 YYZZ= -137.0170 XXYZ= -0.0014 YYXZ= 2.4752 ZZXY= 0.0004 N-N= 6.505336972937D+02 E-N=-2.466035929452D+03 KE= 4.958567188594D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176836 29.026214 2 O -19.176831 29.026289 3 O -10.292297 15.888379 4 O -10.238598 15.880970 5 O -10.238017 15.892084 6 O -10.186435 15.890009 7 O -10.186414 15.884505 8 O -10.180369 15.882764 9 O -10.180192 15.889178 10 O -10.169364 15.876087 11 O -10.168861 15.885790 12 O -1.107169 2.296509 13 O -1.013195 2.785727 14 O -0.829084 1.400527 15 O -0.765909 1.721685 16 O -0.733695 1.473753 17 O -0.728677 1.513929 18 O -0.643758 1.895232 19 O -0.614529 1.756548 20 O -0.603988 1.457194 21 O -0.584676 1.408521 22 O -0.532373 1.336086 23 O -0.511538 1.178826 24 O -0.494177 0.996025 25 O -0.470196 1.352493 26 O -0.446712 1.573912 27 O -0.443552 1.142885 28 O -0.441048 1.573889 29 O -0.405579 1.357445 30 O -0.397902 1.212976 31 O -0.389634 1.719154 32 O -0.384146 1.292290 33 O -0.373288 1.575032 34 O -0.355257 2.366736 35 O -0.348817 1.413658 36 O -0.328580 1.796893 37 O -0.319424 1.470128 38 O -0.317079 1.391308 39 O -0.286258 1.368465 40 O -0.198005 1.279523 41 O -0.185597 1.798741 42 V -0.006986 1.479532 43 V 0.010188 1.673709 44 V 0.083785 0.940052 45 V 0.112324 0.984482 46 V 0.119132 1.770434 47 V 0.122469 1.842640 48 V 0.123158 0.999997 49 V 0.135170 1.073441 50 V 0.144244 1.535430 51 V 0.145258 1.041207 52 V 0.163940 1.653336 53 V 0.171443 1.388429 54 V 0.177647 1.367775 55 V 0.192700 1.270979 56 V 0.197769 2.353307 57 V 0.203002 1.219670 58 V 0.228877 1.314505 59 V 0.236118 1.143566 60 V 0.242719 1.412579 61 V 0.249116 1.439821 62 V 0.304390 1.683470 63 V 0.313625 1.479594 64 V 0.326618 1.752274 65 V 0.370134 2.525664 66 V 0.432159 1.929591 67 V 0.473980 1.814287 68 V 0.477972 1.842654 69 V 0.491400 1.616019 70 V 0.508304 2.036361 71 V 0.523167 2.095543 72 V 0.546531 2.522609 73 V 0.547872 1.755764 74 V 0.548669 2.108120 75 V 0.568905 2.371539 76 V 0.579346 2.171901 77 V 0.607436 2.323827 78 V 0.613355 1.950982 79 V 0.618227 1.942444 80 V 0.636306 2.358903 81 V 0.663090 2.521668 82 V 0.678634 2.532038 83 V 0.712831 2.399507 84 V 0.722928 2.418493 85 V 0.740943 2.512544 86 V 0.751901 2.579582 87 V 0.775361 2.174511 88 V 0.795750 2.393714 89 V 0.798774 2.614826 90 V 0.810702 2.533101 91 V 0.828475 2.500811 92 V 0.842097 2.285741 93 V 0.854433 2.766063 94 V 0.864506 2.706414 95 V 0.880608 2.597102 96 V 0.884452 2.489162 97 V 0.885198 2.710986 98 V 0.887089 2.868314 99 V 0.898055 2.577252 100 V 0.913846 2.700568 101 V 0.937168 2.656022 102 V 0.940300 2.589395 103 V 0.951233 2.714951 104 V 1.007937 2.256273 105 V 1.014392 2.336212 106 V 1.022955 2.836225 107 V 1.027243 2.465028 108 V 1.092086 3.076116 109 V 1.099203 2.654238 110 V 1.114144 2.823477 111 V 1.149209 2.616005 112 V 1.151862 2.999938 113 V 1.189454 2.470874 114 V 1.204052 2.548130 115 V 1.251269 2.394754 116 V 1.264395 2.522645 117 V 1.367268 2.620166 118 V 1.370450 2.851785 119 V 1.398335 2.557568 120 V 1.427063 2.655242 121 V 1.432162 2.569738 122 V 1.438597 2.643766 123 V 1.475739 2.604531 124 V 1.492043 2.727385 125 V 1.526425 2.731798 126 V 1.585290 2.729114 127 V 1.639985 2.848146 128 V 1.661089 2.867830 129 V 1.720439 2.847430 130 V 1.723417 2.956345 131 V 1.758453 2.890043 132 V 1.770893 3.084049 133 V 1.794191 3.089685 134 V 1.860010 3.080346 135 V 1.877778 3.223071 136 V 1.885340 3.369059 137 V 1.908420 3.243917 138 V 1.935616 3.247702 139 V 1.958247 3.419509 140 V 1.976518 3.549600 141 V 1.978375 3.699748 142 V 1.981018 3.551242 143 V 2.000538 3.502475 144 V 2.019368 3.666385 145 V 2.041592 3.521329 146 V 2.088896 3.490915 147 V 2.120237 3.689749 148 V 2.140822 3.517895 149 V 2.160210 3.640630 150 V 2.230115 3.505965 151 V 2.254877 3.549633 152 V 2.262030 3.557641 153 V 2.279893 3.600178 154 V 2.291937 3.680131 155 V 2.309604 3.817577 156 V 2.318546 3.601904 157 V 2.371177 3.779161 158 V 2.401508 3.844968 159 V 2.434363 3.875109 160 V 2.448089 3.771394 161 V 2.451440 3.854186 162 V 2.484077 3.927507 163 V 2.522259 3.909268 164 V 2.545383 4.007328 165 V 2.598901 4.362541 166 V 2.627403 4.427860 167 V 2.645180 4.262196 168 V 2.675689 4.223221 169 V 2.692960 4.304453 170 V 2.694418 4.369068 171 V 2.736158 4.291618 172 V 2.765924 4.303046 173 V 2.803893 4.577645 174 V 2.866862 4.485890 175 V 2.879943 4.651909 176 V 2.944565 4.768116 177 V 3.105767 4.916559 178 V 3.131190 4.838736 179 V 4.006231 10.862495 180 V 4.105771 10.794559 181 V 4.127667 10.147710 182 V 4.252019 10.394651 183 V 4.268091 10.250177 184 V 4.362066 10.479361 185 V 4.370179 10.258843 186 V 4.448577 10.340567 187 V 4.489350 10.367749 188 V 4.649656 10.705344 189 V 4.874520 11.552610 Total kinetic energy from orbitals= 4.958567188594D+02 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RB3LYP|6-31G(d)|C9H12O2|RS7913|19-O ct-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine pop=full gfprint||Title Card Required||0, 1|C,-2.4315101547,0.0002576649,0.334867668|C,-0.7398514223,-0.69472215 79,-0.9981296931|C,-0.7397488985,0.6944975923,-0.998396294|H,-2.264051 8131,0.00044928,1.4206989382|H,-0.4599792347,-1.3448890295,-1.81020493 62|H,-0.4597561399,1.3443316286,-1.8106970257|H,-3.5082508343,0.000296 1084,0.1198521967|O,-1.8230533826,1.1480298806,-0.2494467418|O,-1.8232 235793,-1.1478185405,-0.249013786|C,1.1759293853,-1.3645829768,0.11668 77272|C,0.7292588787,-0.7788535601,1.4406961977|C,0.7293365724,0.77932 33767,1.4403901927|C,1.1762780721,1.3644736032,0.1162187497|C,2.118525 1062,0.7035647959,-0.6571147759|C,2.1183425824,-0.7041897324,-0.656879 9396|H,1.0735276024,-2.4447579086,0.0228273499|H,-0.2536837515,-1.1831 958533,1.7063177638|H,-0.2536167784,1.1838790253,1.7056404045|H,1.0741 551797,2.4446410154,0.0219644759|H,2.6842120134,1.2438785355,-1.413721 5533|H,2.6838711902,-1.244901991,-1.4133206683|H,1.4186905575,-1.14155 51502,2.2157344128|H,1.4186408491,1.1422653934,2.2154283365||Version=E M64W-G09RevD.01|State=1-A|HF=-500.488669|RMSD=4.927e-009|RMSF=1.477e-0 06|Dipole=-0.1111457,-0.0000185,-0.102345|Quadrupole=-1.0469177,-1.327 1878,2.3741054,-0.0002537,-2.0476805,0.0008792|PG=C01 [X(C9H12O2)]||@ SIGN SEEN IN A RESTAURANT- WE RESERVE THE RIGHT TO SERVE REFUSE TO ANYONE. Job cpu time: 0 days 0 hours 23 minutes 13.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 19 15:10:35 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\RS Transition Structures\Exercise 2\Exo_TS_B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.4315101547,0.0002576649,0.334867668 C,0,-0.7398514223,-0.6947221579,-0.9981296931 C,0,-0.7397488985,0.6944975923,-0.998396294 H,0,-2.2640518131,0.00044928,1.4206989382 H,0,-0.4599792347,-1.3448890295,-1.8102049362 H,0,-0.4597561399,1.3443316286,-1.8106970257 H,0,-3.5082508343,0.0002961084,0.1198521967 O,0,-1.8230533826,1.1480298806,-0.2494467418 O,0,-1.8232235793,-1.1478185405,-0.249013786 C,0,1.1759293853,-1.3645829768,0.1166877272 C,0,0.7292588787,-0.7788535601,1.4406961977 C,0,0.7293365724,0.7793233767,1.4403901927 C,0,1.1762780721,1.3644736032,0.1162187497 C,0,2.1185251062,0.7035647959,-0.6571147759 C,0,2.1183425824,-0.7041897324,-0.6568799396 H,0,1.0735276024,-2.4447579086,0.0228273499 H,0,-0.2536837515,-1.1831958533,1.7063177638 H,0,-0.2536167784,1.1838790253,1.7056404045 H,0,1.0741551797,2.4446410154,0.0219644759 H,0,2.6842120134,1.2438785355,-1.4137215533 H,0,2.6838711902,-1.244901991,-1.4133206683 H,0,1.4186905575,-1.1415551502,2.2157344128 H,0,1.4186408491,1.1422653934,2.2154283365 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0987 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.098 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4244 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4244 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3892 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0773 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.3929 calculate D2E/DX2 analytically ! ! R8 R(2,10) 2.3155 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0773 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.3929 calculate D2E/DX2 analytically ! ! R11 R(3,13) 2.3157 calculate D2E/DX2 analytically ! ! R12 R(4,17) 2.3504 calculate D2E/DX2 analytically ! ! R13 R(4,18) 2.3502 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.5151 calculate D2E/DX2 analytically ! ! R15 R(10,15) 1.3866 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.0891 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.5582 calculate D2E/DX2 analytically ! ! R18 R(11,17) 1.0955 calculate D2E/DX2 analytically ! ! R19 R(11,22) 1.0989 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.5151 calculate D2E/DX2 analytically ! ! R21 R(12,18) 1.0955 calculate D2E/DX2 analytically ! ! R22 R(12,23) 1.0989 calculate D2E/DX2 analytically ! ! R23 R(13,14) 1.3866 calculate D2E/DX2 analytically ! ! R24 R(13,19) 1.0891 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.4078 calculate D2E/DX2 analytically ! ! R26 R(14,20) 1.0883 calculate D2E/DX2 analytically ! ! R27 R(15,21) 1.0883 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 110.0601 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.887 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.887 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.7872 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.7873 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.3907 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 127.1115 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 108.9929 calculate D2E/DX2 analytically ! ! A9 A(3,2,10) 106.8172 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 114.2777 calculate D2E/DX2 analytically ! ! A11 A(5,2,10) 88.4751 calculate D2E/DX2 analytically ! ! A12 A(9,2,10) 106.8862 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 127.1128 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 108.9924 calculate D2E/DX2 analytically ! ! A15 A(2,3,13) 106.8154 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 114.2782 calculate D2E/DX2 analytically ! ! A17 A(6,3,13) 88.4737 calculate D2E/DX2 analytically ! ! A18 A(8,3,13) 106.8876 calculate D2E/DX2 analytically ! ! A19 A(1,4,17) 104.5003 calculate D2E/DX2 analytically ! ! A20 A(1,4,18) 104.4949 calculate D2E/DX2 analytically ! ! A21 A(17,4,18) 60.4731 calculate D2E/DX2 analytically ! ! A22 A(1,8,3) 106.8829 calculate D2E/DX2 analytically ! ! A23 A(1,9,2) 106.8827 calculate D2E/DX2 analytically ! ! A24 A(2,10,11) 93.7253 calculate D2E/DX2 analytically ! ! A25 A(2,10,15) 98.9716 calculate D2E/DX2 analytically ! ! A26 A(2,10,16) 99.6506 calculate D2E/DX2 analytically ! ! A27 A(11,10,15) 120.2494 calculate D2E/DX2 analytically ! ! A28 A(11,10,16) 115.5326 calculate D2E/DX2 analytically ! ! A29 A(15,10,16) 119.2225 calculate D2E/DX2 analytically ! ! A30 A(10,11,12) 112.7309 calculate D2E/DX2 analytically ! ! A31 A(10,11,17) 109.4934 calculate D2E/DX2 analytically ! ! A32 A(10,11,22) 107.6843 calculate D2E/DX2 analytically ! ! A33 A(12,11,17) 111.6645 calculate D2E/DX2 analytically ! ! A34 A(12,11,22) 109.2791 calculate D2E/DX2 analytically ! ! A35 A(17,11,22) 105.6693 calculate D2E/DX2 analytically ! ! A36 A(11,12,13) 112.7303 calculate D2E/DX2 analytically ! ! A37 A(11,12,18) 111.6651 calculate D2E/DX2 analytically ! ! A38 A(11,12,23) 109.2794 calculate D2E/DX2 analytically ! ! A39 A(13,12,18) 109.491 calculate D2E/DX2 analytically ! ! A40 A(13,12,23) 107.6867 calculate D2E/DX2 analytically ! ! A41 A(18,12,23) 105.6691 calculate D2E/DX2 analytically ! ! A42 A(3,13,12) 93.7186 calculate D2E/DX2 analytically ! ! A43 A(3,13,14) 98.9694 calculate D2E/DX2 analytically ! ! A44 A(3,13,19) 99.6548 calculate D2E/DX2 analytically ! ! A45 A(12,13,14) 120.2519 calculate D2E/DX2 analytically ! ! A46 A(12,13,19) 115.5328 calculate D2E/DX2 analytically ! ! A47 A(14,13,19) 119.2219 calculate D2E/DX2 analytically ! ! A48 A(13,14,15) 118.4542 calculate D2E/DX2 analytically ! ! A49 A(13,14,20) 120.2857 calculate D2E/DX2 analytically ! ! A50 A(15,14,20) 119.7792 calculate D2E/DX2 analytically ! ! A51 A(10,15,14) 118.4537 calculate D2E/DX2 analytically ! ! A52 A(10,15,21) 120.2862 calculate D2E/DX2 analytically ! ! A53 A(14,15,21) 119.7792 calculate D2E/DX2 analytically ! ! A54 A(4,17,11) 123.5111 calculate D2E/DX2 analytically ! ! A55 A(4,18,12) 123.5188 calculate D2E/DX2 analytically ! ! D1 D(7,1,4,17) 148.659 calculate D2E/DX2 analytically ! ! D2 D(7,1,4,18) -148.6587 calculate D2E/DX2 analytically ! ! D3 D(8,1,4,17) -90.3209 calculate D2E/DX2 analytically ! ! D4 D(8,1,4,18) -27.6386 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,17) 27.6389 calculate D2E/DX2 analytically ! ! D6 D(9,1,4,18) 90.3212 calculate D2E/DX2 analytically ! ! D7 D(4,1,8,3) 110.4324 calculate D2E/DX2 analytically ! ! D8 D(7,1,8,3) -128.3836 calculate D2E/DX2 analytically ! ! D9 D(9,1,8,3) -9.0637 calculate D2E/DX2 analytically ! ! D10 D(4,1,9,2) -110.4322 calculate D2E/DX2 analytically ! ! D11 D(7,1,9,2) 128.3837 calculate D2E/DX2 analytically ! ! D12 D(8,1,9,2) 9.0639 calculate D2E/DX2 analytically ! ! D13 D(5,2,3,6) -0.0021 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,8) 143.6768 calculate D2E/DX2 analytically ! ! D15 D(5,2,3,13) -101.1752 calculate D2E/DX2 analytically ! ! D16 D(9,2,3,6) -143.6786 calculate D2E/DX2 analytically ! ! D17 D(9,2,3,8) 0.0003 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,13) 115.1482 calculate D2E/DX2 analytically ! ! D19 D(10,2,3,6) 101.1739 calculate D2E/DX2 analytically ! ! D20 D(10,2,3,8) -115.1473 calculate D2E/DX2 analytically ! ! D21 D(10,2,3,13) 0.0007 calculate D2E/DX2 analytically ! ! D22 D(3,2,9,1) -5.6612 calculate D2E/DX2 analytically ! ! D23 D(5,2,9,1) -154.4497 calculate D2E/DX2 analytically ! ! D24 D(10,2,9,1) 109.4418 calculate D2E/DX2 analytically ! ! D25 D(3,2,10,11) 64.9001 calculate D2E/DX2 analytically ! ! D26 D(3,2,10,15) -56.5237 calculate D2E/DX2 analytically ! ! D27 D(3,2,10,16) -178.4069 calculate D2E/DX2 analytically ! ! D28 D(5,2,10,11) -166.6008 calculate D2E/DX2 analytically ! ! D29 D(5,2,10,15) 71.9754 calculate D2E/DX2 analytically ! ! D30 D(5,2,10,16) -49.9078 calculate D2E/DX2 analytically ! ! D31 D(9,2,10,11) -51.6552 calculate D2E/DX2 analytically ! ! D32 D(9,2,10,15) -173.079 calculate D2E/DX2 analytically ! ! D33 D(9,2,10,16) 65.0378 calculate D2E/DX2 analytically ! ! D34 D(2,3,8,1) 5.6608 calculate D2E/DX2 analytically ! ! D35 D(6,3,8,1) 154.4516 calculate D2E/DX2 analytically ! ! D36 D(13,3,8,1) -109.4406 calculate D2E/DX2 analytically ! ! D37 D(2,3,13,12) -64.9031 calculate D2E/DX2 analytically ! ! D38 D(2,3,13,14) 56.5213 calculate D2E/DX2 analytically ! ! D39 D(2,3,13,19) 178.4046 calculate D2E/DX2 analytically ! ! D40 D(6,3,13,12) 166.5972 calculate D2E/DX2 analytically ! ! D41 D(6,3,13,14) -71.9784 calculate D2E/DX2 analytically ! ! D42 D(6,3,13,19) 49.9049 calculate D2E/DX2 analytically ! ! D43 D(8,3,13,12) 51.6514 calculate D2E/DX2 analytically ! ! D44 D(8,3,13,14) 173.0758 calculate D2E/DX2 analytically ! ! D45 D(8,3,13,19) -65.0409 calculate D2E/DX2 analytically ! ! D46 D(1,4,17,11) 72.626 calculate D2E/DX2 analytically ! ! D47 D(18,4,17,11) -26.0378 calculate D2E/DX2 analytically ! ! D48 D(1,4,18,12) -72.6419 calculate D2E/DX2 analytically ! ! D49 D(17,4,18,12) 26.031 calculate D2E/DX2 analytically ! ! D50 D(2,10,11,12) -70.0226 calculate D2E/DX2 analytically ! ! D51 D(2,10,11,17) 54.9299 calculate D2E/DX2 analytically ! ! D52 D(2,10,11,22) 169.36 calculate D2E/DX2 analytically ! ! D53 D(15,10,11,12) 32.6205 calculate D2E/DX2 analytically ! ! D54 D(15,10,11,17) 157.573 calculate D2E/DX2 analytically ! ! D55 D(15,10,11,22) -87.9969 calculate D2E/DX2 analytically ! ! D56 D(16,10,11,12) -172.5718 calculate D2E/DX2 analytically ! ! D57 D(16,10,11,17) -47.6193 calculate D2E/DX2 analytically ! ! D58 D(16,10,11,22) 66.8108 calculate D2E/DX2 analytically ! ! D59 D(2,10,15,14) 65.2516 calculate D2E/DX2 analytically ! ! D60 D(2,10,15,21) -100.8375 calculate D2E/DX2 analytically ! ! D61 D(11,10,15,14) -34.4324 calculate D2E/DX2 analytically ! ! D62 D(11,10,15,21) 159.4784 calculate D2E/DX2 analytically ! ! D63 D(16,10,15,14) 171.6778 calculate D2E/DX2 analytically ! ! D64 D(16,10,15,21) 5.5887 calculate D2E/DX2 analytically ! ! D65 D(10,11,12,13) -0.0091 calculate D2E/DX2 analytically ! ! D66 D(10,11,12,18) 123.7477 calculate D2E/DX2 analytically ! ! D67 D(10,11,12,23) -119.712 calculate D2E/DX2 analytically ! ! D68 D(17,11,12,13) -123.7691 calculate D2E/DX2 analytically ! ! D69 D(17,11,12,18) -0.0123 calculate D2E/DX2 analytically ! ! D70 D(17,11,12,23) 116.528 calculate D2E/DX2 analytically ! ! D71 D(22,11,12,13) 119.6909 calculate D2E/DX2 analytically ! ! D72 D(22,11,12,18) -116.5523 calculate D2E/DX2 analytically ! ! D73 D(22,11,12,23) -0.012 calculate D2E/DX2 analytically ! ! D74 D(10,11,17,4) -101.4794 calculate D2E/DX2 analytically ! ! D75 D(12,11,17,4) 24.0886 calculate D2E/DX2 analytically ! ! D76 D(22,11,17,4) 142.8004 calculate D2E/DX2 analytically ! ! D77 D(11,12,13,3) 70.0308 calculate D2E/DX2 analytically ! ! D78 D(11,12,13,14) -32.6062 calculate D2E/DX2 analytically ! ! D79 D(11,12,13,19) 172.5814 calculate D2E/DX2 analytically ! ! D80 D(18,12,13,3) -54.9203 calculate D2E/DX2 analytically ! ! D81 D(18,12,13,14) -157.5573 calculate D2E/DX2 analytically ! ! D82 D(18,12,13,19) 47.6303 calculate D2E/DX2 analytically ! ! D83 D(23,12,13,3) -169.3502 calculate D2E/DX2 analytically ! ! D84 D(23,12,13,14) 88.0129 calculate D2E/DX2 analytically ! ! D85 D(23,12,13,19) -66.7996 calculate D2E/DX2 analytically ! ! D86 D(11,12,18,4) -24.0725 calculate D2E/DX2 analytically ! ! D87 D(13,12,18,4) 101.4934 calculate D2E/DX2 analytically ! ! D88 D(23,12,18,4) -142.7849 calculate D2E/DX2 analytically ! ! D89 D(3,13,14,15) -65.2466 calculate D2E/DX2 analytically ! ! D90 D(3,13,14,20) 100.8434 calculate D2E/DX2 analytically ! ! D91 D(12,13,14,15) 34.4288 calculate D2E/DX2 analytically ! ! D92 D(12,13,14,20) -159.4812 calculate D2E/DX2 analytically ! ! D93 D(19,13,14,15) -171.6762 calculate D2E/DX2 analytically ! ! D94 D(19,13,14,20) -5.5863 calculate D2E/DX2 analytically ! ! D95 D(13,14,15,10) -0.0007 calculate D2E/DX2 analytically ! ! D96 D(13,14,15,21) 166.1609 calculate D2E/DX2 analytically ! ! D97 D(20,14,15,10) -166.1629 calculate D2E/DX2 analytically ! ! D98 D(20,14,15,21) -0.0014 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.431510 0.000258 0.334868 2 6 0 -0.739851 -0.694722 -0.998130 3 6 0 -0.739749 0.694498 -0.998396 4 1 0 -2.264052 0.000449 1.420699 5 1 0 -0.459979 -1.344889 -1.810205 6 1 0 -0.459756 1.344332 -1.810697 7 1 0 -3.508251 0.000296 0.119852 8 8 0 -1.823053 1.148030 -0.249447 9 8 0 -1.823224 -1.147819 -0.249014 10 6 0 1.175929 -1.364583 0.116688 11 6 0 0.729259 -0.778854 1.440696 12 6 0 0.729337 0.779323 1.440390 13 6 0 1.176278 1.364474 0.116219 14 6 0 2.118525 0.703565 -0.657115 15 6 0 2.118343 -0.704190 -0.656880 16 1 0 1.073528 -2.444758 0.022827 17 1 0 -0.253684 -1.183196 1.706318 18 1 0 -0.253617 1.183879 1.705640 19 1 0 1.074155 2.444641 0.021964 20 1 0 2.684212 1.243879 -1.413722 21 1 0 2.683871 -1.244902 -1.413321 22 1 0 1.418691 -1.141555 2.215734 23 1 0 1.418641 1.142265 2.215428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263093 0.000000 3 C 2.263099 1.389220 0.000000 4 H 1.098668 2.942309 2.942316 0.000000 5 H 3.209001 1.077270 2.212782 3.937430 0.000000 6 H 3.209018 2.212794 1.077271 3.937439 2.689221 7 H 1.097999 3.065448 3.065452 1.800065 3.850533 8 O 1.424438 2.264859 1.392898 2.073839 3.241694 9 O 1.424433 1.392898 2.264866 2.073834 2.081968 10 C 3.863161 2.315545 3.025401 3.923930 2.527746 11 C 3.438071 2.848374 3.205919 3.093157 3.507569 12 C 3.438034 3.205886 2.848348 3.093122 4.061172 13 C 3.863292 3.025494 2.315684 3.924041 3.705279 14 C 4.709723 3.200283 2.878591 4.900884 3.489193 15 C 4.709668 2.878509 3.200257 4.900840 2.896273 16 H 4.284946 2.719066 3.766403 4.367210 2.630848 17 H 2.832731 2.790878 3.328283 2.350356 3.526278 18 H 2.832525 3.328053 2.790633 2.350223 4.335715 19 H 4.285161 3.766539 2.719262 4.367397 4.480062 20 H 5.547501 3.956653 3.492538 5.836555 4.092048 21 H 5.547406 3.492414 3.956590 5.836481 3.170380 22 H 4.434573 3.897164 4.284926 3.936857 4.447351 23 H 4.434451 4.284923 3.897154 3.936695 5.091255 6 7 8 9 10 6 H 0.000000 7 H 3.850555 0.000000 8 O 2.081974 2.072092 0.000000 9 O 3.241714 2.072087 2.295848 0.000000 10 C 3.705199 4.878980 3.929526 3.029132 0.000000 11 C 4.061186 4.506461 3.617148 3.083249 1.515121 12 C 3.507527 4.506423 3.083211 3.617116 2.558900 13 C 2.527849 4.879119 3.029282 3.929633 2.729057 14 C 2.896354 5.723537 3.987453 4.373963 2.400936 15 C 3.489173 5.723475 4.373937 3.987368 1.386603 16 H 4.479952 5.194266 4.623033 3.185454 1.089070 17 H 4.335926 3.809164 3.423821 2.507594 2.145604 18 H 3.526027 3.808968 2.507346 3.423617 3.326114 19 H 2.631010 5.194502 3.185700 4.623202 3.811760 20 H 3.170523 6.499611 4.656196 5.233902 3.379518 21 H 4.091996 6.499501 5.233841 4.656065 2.151543 22 H 5.091203 5.474605 4.672068 4.072472 2.124776 23 H 4.447347 5.474468 4.072373 4.672006 3.278400 11 12 13 14 15 11 C 0.000000 12 C 1.558177 0.000000 13 C 2.558890 1.515120 0.000000 14 C 2.920349 2.516965 1.386605 0.000000 15 C 2.516933 2.920392 2.400945 1.407755 0.000000 16 H 2.214523 3.538736 3.811761 3.386189 2.140845 17 H 1.095547 2.211002 3.326233 3.843573 3.382404 18 H 2.211009 1.095546 2.145571 3.382362 3.843501 19 H 3.538739 2.214523 1.089071 2.140842 3.386191 20 H 4.007616 3.490459 2.151540 1.088299 2.165176 21 H 3.490433 4.007663 3.379522 2.165176 1.088299 22 H 1.098887 2.183150 3.278248 3.485326 2.988765 23 H 2.183153 1.098886 2.124805 2.988946 3.485561 16 17 18 19 20 16 H 0.000000 17 H 2.487402 0.000000 18 H 4.214283 2.367075 0.000000 19 H 4.889399 4.214428 2.487421 0.000000 20 H 4.273642 4.925096 4.285424 2.468868 0.000000 21 H 2.468883 4.285462 4.925011 4.273635 2.488781 22 H 2.574163 1.748735 2.909373 4.218072 4.523802 23 H 4.218215 2.909232 1.748731 2.574128 3.844831 21 22 23 21 H 0.000000 22 H 3.844659 0.000000 23 H 4.524068 2.283821 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.404117 -0.000041 0.418652 2 6 0 0.758507 0.694665 -0.970930 3 6 0 0.758505 -0.694555 -0.971035 4 1 0 2.199997 -0.000118 1.498192 5 1 0 0.506243 1.344718 -1.792092 6 1 0 0.506213 -1.344503 -1.792271 7 1 0 3.487519 -0.000030 0.240210 8 8 0 1.815864 -1.147924 -0.185788 9 8 0 1.815870 1.147924 -0.185623 10 6 0 -1.193958 1.364523 0.078315 11 6 0 -0.792326 0.778980 1.416755 12 6 0 -0.792291 -0.779197 1.416633 13 6 0 -1.194112 -1.364533 0.078160 14 6 0 -2.109684 -0.703780 -0.726706 15 6 0 -2.109601 0.703974 -0.726633 16 1 0 -1.088508 2.444694 -0.012154 17 1 0 0.181035 1.183421 1.715451 18 1 0 0.181146 -1.183654 1.715054 19 1 0 -1.088787 -2.444705 -0.012454 20 1 0 -2.649398 -1.244222 -1.501964 21 1 0 -2.649234 1.244559 -1.501849 22 1 0 -1.507623 1.141724 2.167967 23 1 0 -1.507413 -1.142096 2.167936 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100665 1.0127444 0.9486831 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 4.543122958124 -0.000078405351 0.791137454561 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 4.543122958124 -0.000078405351 0.791137454561 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 4.543122958124 -0.000078405351 0.791137454561 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 4.543122958124 -0.000078405351 0.791137454561 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.433370816406 1.312726785088 -1.834792425044 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 1.433370816406 1.312726785088 -1.834792425044 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 1.433370816406 1.312726785088 -1.834792425044 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.433370816406 1.312726785088 -1.834792425044 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.433365905924 -1.312518129166 -1.834989571995 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.433365905924 -1.312518129166 -1.834989571995 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.433365905924 -1.312518129166 -1.834989571995 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.433365905924 -1.312518129166 -1.834989571995 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 4.157392188540 -0.000222559040 2.831172680842 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 4.157392188540 -0.000222559040 2.831172680842 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 0.956661117306 2.541147983398 -3.386562840950 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 0.956661117306 2.541147983398 -3.386562840950 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 0.956603556730 -2.540742662298 -3.386900739621 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 0.956603556730 -2.540742662298 -3.386900739621 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 6.590456522056 -0.000057371828 0.453930201457 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 6.590456522056 -0.000057371828 0.453930201457 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 3.431486341542 -2.169262418009 -0.351088953520 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 O8 Shell 22 SP 3 bf 55 - 58 3.431486341542 -2.169262418009 -0.351088953520 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 O8 Shell 23 SP 1 bf 59 - 62 3.431486341542 -2.169262418009 -0.351088953520 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 3.431486341542 -2.169262418009 -0.351088953520 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 3.431496388243 2.169262418435 -0.350777512827 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 O9 Shell 26 SP 3 bf 70 - 73 3.431496388243 2.169262418435 -0.350777512827 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 O9 Shell 27 SP 1 bf 74 - 77 3.431496388243 2.169262418435 -0.350777512827 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 3.431496388243 2.169262418435 -0.350777512827 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -2.256254089711 2.578575371431 0.147994371409 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 C10 Shell 30 SP 3 bf 85 - 88 -2.256254089711 2.578575371431 0.147994371409 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 C10 Shell 31 SP 1 bf 89 - 92 -2.256254089711 2.578575371431 0.147994371409 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -2.256254089711 2.578575371431 0.147994371409 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -1.497278771619 1.472058292406 2.677279657065 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 34 SP 3 bf 100 - 103 -1.497278771619 1.472058292406 2.677279657065 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 35 SP 1 bf 104 - 107 -1.497278771619 1.472058292406 2.677279657065 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -1.497278771619 1.472058292406 2.677279657065 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 -1.497213388403 -1.472469435268 2.677047736320 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 C12 Shell 38 SP 3 bf 115 - 118 -1.497213388403 -1.472469435268 2.677047736320 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 C12 Shell 39 SP 1 bf 119 - 122 -1.497213388403 -1.472469435268 2.677047736320 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 -1.497213388403 -1.472469435268 2.677047736320 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 -2.256545404613 -2.578594267643 0.147701061858 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 42 SP 3 bf 130 - 133 -2.256545404613 -2.578594267643 0.147701061858 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 43 SP 1 bf 134 - 137 -2.256545404613 -2.578594267643 0.147701061858 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 -2.256545404613 -2.578594267643 0.147701061858 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 -3.986724425797 -1.329952046582 -1.373275299958 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 46 SP 3 bf 145 - 148 -3.986724425797 -1.329952046582 -1.373275299958 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 47 SP 1 bf 149 - 152 -3.986724425797 -1.329952046582 -1.373275299958 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 -3.986724425797 -1.329952046582 -1.373275299958 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 -3.986568682031 1.330318525443 -1.373137202358 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 50 SP 3 bf 160 - 163 -3.986568682031 1.330318525443 -1.373137202358 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 51 SP 1 bf 164 - 167 -3.986568682031 1.330318525443 -1.373137202358 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 -3.986568682031 1.330318525443 -1.373137202358 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 -2.056982805101 4.619802839016 -0.022966941177 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 -2.056982805101 4.619802839016 -0.022966941177 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 0.342106935832 2.236342057631 3.241732751273 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 0.342106935832 2.236342057631 3.241732751273 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 0.342316277723 -2.236781316147 3.240982367073 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 0.342316277723 -2.236781316147 3.240982367073 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 -2.057508693915 -4.619822269341 -0.023535398667 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 -2.057508693915 -4.619822269341 -0.023535398667 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -5.006637375364 -2.351238371224 -2.838301287526 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 -5.006637375364 -2.351238371224 -2.838301287526 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 -5.006326864980 2.351875318465 -2.838082960506 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 -5.006326864980 2.351875318465 -2.838082960506 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -2.848993939680 2.157545795602 4.096864829858 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 -2.848993939680 2.157545795602 4.096864829858 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -2.848598267093 -2.158249589782 4.096804377574 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 -2.848598267093 -2.158249589782 4.096804377574 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 650.5336972937 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:\RS Transition Structures\Exercise 2\Exo_TS_B3LYP.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) = -500.488668996 A.U. after 1 cycles NFock= 1 Conv=0.38D-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. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.24D-13 1.15D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 6.02D-16 3.02D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 403 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 -1.01319 -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 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11232 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 0.22888 0.23612 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50830 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57935 Alpha virt. eigenvalues -- 0.60744 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 0.81070 0.82847 Alpha virt. eigenvalues -- 0.84210 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89805 0.91385 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00794 1.01439 1.02296 Alpha virt. eigenvalues -- 1.02724 1.09209 1.09920 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15186 1.18945 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36727 1.37045 1.39834 1.42706 1.43216 Alpha virt. eigenvalues -- 1.43860 1.47574 1.49204 1.52643 1.58529 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 1.97837 Alpha virt. eigenvalues -- 1.98102 2.00054 2.01937 2.04159 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14082 2.16021 2.23011 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27989 2.29194 2.30960 2.31855 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52226 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76592 2.80389 2.86686 2.87994 2.94457 Alpha virt. eigenvalues -- 3.10577 3.13119 4.00623 4.10577 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 0.00002 0.99303 0.00001 0.00000 2 2S 0.00009 0.00034 0.04864 -0.00058 0.00000 3 2PX -0.00004 -0.00015 -0.00077 -0.00008 0.00000 4 2PY -0.00041 0.00011 0.00000 0.00000 0.00008 5 2PZ -0.00005 -0.00020 -0.00067 -0.00010 0.00000 6 3S -0.00074 -0.00276 -0.01350 0.00274 0.00000 7 3PX 0.00011 0.00041 0.00060 -0.00136 0.00000 8 3PY 0.00110 -0.00029 0.00000 0.00000 0.00025 9 3PZ 0.00015 0.00056 -0.00001 -0.00099 0.00000 10 4XX 0.00002 0.00008 -0.00875 0.00007 0.00000 11 4YY 0.00010 0.00038 -0.00875 0.00003 0.00000 12 4ZZ 0.00003 0.00010 -0.00878 0.00002 0.00000 13 4XY 0.00013 -0.00003 0.00000 0.00000 0.00002 14 4XZ 0.00002 0.00009 0.00006 0.00025 0.00000 15 4YZ 0.00016 -0.00004 0.00000 0.00000 0.00003 16 2 C 1S -0.00001 0.00001 -0.00012 0.70319 -0.70121 17 2S -0.00010 0.00029 -0.00038 0.03466 -0.03555 18 2PX -0.00017 0.00021 0.00006 0.00041 -0.00036 19 2PY -0.00006 0.00014 0.00014 0.00024 0.00010 20 2PZ -0.00013 0.00016 0.00002 0.00060 -0.00067 21 3S 0.00136 -0.00180 0.00089 -0.00719 0.01898 22 3PX 0.00086 -0.00070 0.00066 0.00005 0.00024 23 3PY 0.00027 -0.00058 -0.00057 -0.00047 -0.00480 24 3PZ 0.00080 -0.00054 0.00080 -0.00081 0.00264 25 4XX -0.00009 0.00008 0.00007 -0.00640 0.00610 26 4YY -0.00014 0.00003 -0.00003 -0.00646 0.00588 27 4ZZ -0.00006 0.00003 -0.00003 -0.00636 0.00603 28 4XY -0.00002 0.00008 -0.00004 0.00009 0.00002 29 4XZ -0.00005 0.00005 0.00018 0.00019 -0.00019 30 4YZ -0.00001 0.00007 0.00000 -0.00007 0.00001 31 3 C 1S 0.00001 0.00000 -0.00012 0.70087 0.70353 32 2S 0.00023 0.00020 -0.00038 0.03454 0.03566 33 2PX 0.00025 0.00009 0.00006 0.00041 0.00036 34 2PY -0.00012 -0.00009 -0.00014 -0.00024 0.00010 35 2PZ 0.00019 0.00008 0.00002 0.00060 0.00067 36 3S -0.00208 -0.00089 0.00089 -0.00713 -0.01900 37 3PX -0.00109 -0.00018 0.00066 0.00005 -0.00024 38 3PY 0.00053 0.00037 0.00057 0.00048 -0.00480 39 3PZ -0.00096 -0.00007 0.00080 -0.00080 -0.00265 40 4XX 0.00012 0.00003 0.00007 -0.00638 -0.00612 41 4YY 0.00014 -0.00004 -0.00003 -0.00644 -0.00591 42 4ZZ 0.00007 0.00000 -0.00003 -0.00634 -0.00605 43 4XY -0.00005 -0.00006 0.00004 -0.00009 0.00002 44 4XZ 0.00007 0.00002 0.00018 0.00019 0.00019 45 4YZ -0.00005 -0.00006 0.00000 0.00007 0.00001 46 4 H 1S 0.00003 0.00011 -0.00007 -0.00013 0.00000 47 2S 0.00004 0.00016 0.00276 -0.00005 0.00000 48 5 H 1S -0.00001 0.00012 0.00006 -0.00026 0.00012 49 2S 0.00008 0.00009 0.00039 0.00140 -0.00070 50 6 H 1S 0.00007 0.00010 0.00006 -0.00026 -0.00012 51 2S -0.00003 0.00012 0.00039 0.00139 0.00070 52 7 H 1S 0.00005 0.00017 -0.00018 -0.00007 0.00000 53 2S 0.00003 0.00013 0.00240 0.00015 0.00000 54 8 O 1S 0.85924 0.49716 -0.00007 -0.00003 -0.00014 55 2S 0.02224 0.01294 0.00001 0.00009 -0.00035 56 2PX -0.00023 -0.00013 -0.00009 0.00008 0.00006 57 2PY 0.00077 0.00042 0.00000 0.00004 -0.00003 58 2PZ -0.00009 -0.00003 -0.00006 0.00006 0.00002 59 3S 0.01152 0.00644 0.00114 0.00000 0.00352 60 3PX -0.00036 -0.00009 0.00053 -0.00028 -0.00045 61 3PY 0.00028 0.00027 -0.00039 -0.00072 0.00031 62 3PZ -0.00013 -0.00007 0.00039 -0.00014 0.00008 63 4XX -0.00713 -0.00410 -0.00010 -0.00015 -0.00038 64 4YY -0.00717 -0.00419 -0.00050 -0.00004 -0.00038 65 4ZZ -0.00713 -0.00410 -0.00002 -0.00008 -0.00034 66 4XY -0.00001 0.00000 -0.00016 0.00009 0.00017 67 4XZ -0.00002 -0.00004 -0.00020 -0.00032 -0.00037 68 4YZ -0.00002 -0.00001 -0.00020 0.00004 0.00013 69 9 O 1S -0.49714 0.85925 -0.00007 -0.00003 0.00014 70 2S -0.01283 0.02231 0.00001 0.00009 0.00035 71 2PX 0.00013 -0.00023 -0.00009 0.00008 -0.00006 72 2PY 0.00046 -0.00075 0.00000 -0.00004 -0.00003 73 2PZ 0.00006 -0.00007 -0.00006 0.00006 -0.00002 74 3S -0.00678 0.01133 0.00114 0.00001 -0.00352 75 3PX 0.00027 -0.00025 0.00053 -0.00028 0.00045 76 3PY 0.00011 -0.00038 0.00039 0.00072 0.00031 77 3PZ 0.00008 -0.00013 0.00039 -0.00014 -0.00008 78 4XX 0.00414 -0.00710 -0.00010 -0.00015 0.00038 79 4YY 0.00412 -0.00721 -0.00050 -0.00004 0.00038 80 4ZZ 0.00414 -0.00711 -0.00002 -0.00008 0.00034 81 4XY -0.00001 0.00001 0.00016 -0.00009 0.00017 82 4XZ 0.00000 -0.00005 -0.00020 -0.00032 0.00037 83 4YZ -0.00001 0.00002 0.00020 -0.00004 0.00013 84 10 C 1S 0.00002 -0.00002 0.00004 -0.00011 0.00022 85 2S 0.00010 -0.00011 0.00012 -0.00041 0.00085 86 2PX 0.00001 0.00002 0.00003 -0.00010 0.00008 87 2PY 0.00000 0.00000 -0.00006 0.00008 -0.00015 88 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 89 3S -0.00089 0.00073 -0.00079 0.00149 -0.00369 90 3PX -0.00004 -0.00012 -0.00019 0.00090 -0.00076 91 3PY 0.00041 -0.00026 0.00067 -0.00037 0.00137 92 3PZ -0.00008 -0.00022 -0.00037 0.00000 0.00002 93 4XX -0.00001 0.00002 0.00004 -0.00005 0.00013 94 4YY 0.00001 -0.00001 0.00004 -0.00020 0.00028 95 4ZZ 0.00001 -0.00001 0.00003 -0.00013 0.00020 96 4XY 0.00000 0.00002 0.00002 -0.00007 0.00010 97 4XZ -0.00001 0.00001 -0.00003 -0.00009 0.00012 98 4YZ 0.00001 0.00001 0.00002 0.00003 -0.00005 99 11 C 1S -0.00001 -0.00001 -0.00002 -0.00010 0.00014 100 2S -0.00004 -0.00004 -0.00005 -0.00012 0.00029 101 2PX -0.00003 0.00001 -0.00006 -0.00013 0.00015 102 2PY 0.00001 0.00001 0.00004 0.00004 0.00001 103 2PZ 0.00002 -0.00003 0.00000 0.00020 -0.00027 104 3S 0.00044 0.00023 0.00051 -0.00023 -0.00029 105 3PX -0.00001 0.00012 0.00002 0.00054 -0.00141 106 3PY -0.00016 0.00012 0.00001 -0.00019 0.00084 107 3PZ -0.00042 0.00020 -0.00041 -0.00027 0.00056 108 4XX -0.00003 0.00000 -0.00003 -0.00006 0.00011 109 4YY 0.00000 -0.00001 -0.00002 -0.00010 0.00010 110 4ZZ 0.00000 -0.00003 0.00002 -0.00011 0.00016 111 4XY 0.00000 0.00000 0.00002 0.00001 0.00005 112 4XZ 0.00002 -0.00002 0.00003 0.00001 -0.00003 113 4YZ 0.00001 0.00000 -0.00001 -0.00004 -0.00003 114 12 C 1S 0.00000 -0.00001 -0.00002 -0.00010 -0.00014 115 2S 0.00001 -0.00006 -0.00005 -0.00012 -0.00029 116 2PX 0.00003 -0.00001 -0.00006 -0.00013 -0.00015 117 2PY 0.00001 -0.00001 -0.00004 -0.00004 0.00001 118 2PZ -0.00003 -0.00002 0.00000 0.00020 0.00028 119 3S -0.00027 0.00042 0.00051 -0.00023 0.00029 120 3PX 0.00007 0.00010 0.00002 0.00054 0.00141 121 3PY -0.00020 -0.00003 -0.00001 0.00019 0.00084 122 3PZ 0.00046 -0.00004 -0.00041 -0.00027 -0.00056 123 4XX 0.00003 -0.00001 -0.00003 -0.00006 -0.00011 124 4YY 0.00000 -0.00001 -0.00002 -0.00010 -0.00010 125 4ZZ -0.00001 -0.00002 0.00002 -0.00011 -0.00016 126 4XY 0.00000 0.00000 -0.00002 -0.00001 0.00005 127 4XZ -0.00003 0.00000 0.00003 0.00001 0.00003 128 4YZ 0.00001 0.00000 0.00001 0.00004 -0.00003 129 13 C 1S -0.00002 -0.00001 0.00004 -0.00011 -0.00022 130 2S -0.00014 -0.00004 0.00012 -0.00041 -0.00085 131 2PX 0.00001 0.00002 0.00003 -0.00010 -0.00008 132 2PY 0.00000 0.00000 0.00006 -0.00008 -0.00015 133 2PZ 0.00000 0.00001 0.00003 -0.00003 -0.00010 134 3S 0.00113 0.00019 -0.00079 0.00147 0.00369 135 3PX -0.00002 -0.00013 -0.00019 0.00090 0.00076 136 3PY 0.00049 0.00002 -0.00067 0.00036 0.00137 137 3PZ -0.00005 -0.00023 -0.00037 0.00000 -0.00002 138 4XX 0.00002 0.00002 0.00004 -0.00005 -0.00013 139 4YY -0.00002 -0.00001 0.00004 -0.00020 -0.00028 140 4ZZ -0.00002 0.00000 0.00003 -0.00013 -0.00020 141 4XY -0.00001 -0.00001 -0.00002 0.00007 0.00010 142 4XZ 0.00002 0.00000 -0.00003 -0.00009 -0.00012 143 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00005 144 14 C 1S 0.00002 0.00001 -0.00002 -0.00008 -0.00004 145 2S 0.00011 0.00003 -0.00007 -0.00010 -0.00006 146 2PX 0.00001 0.00000 -0.00002 -0.00007 -0.00005 147 2PY 0.00000 0.00001 -0.00005 -0.00001 0.00000 148 2PZ -0.00001 -0.00002 0.00001 0.00003 -0.00001 149 3S -0.00115 -0.00021 0.00019 0.00041 -0.00110 150 3PX -0.00046 -0.00006 0.00024 -0.00002 -0.00054 151 3PY -0.00021 0.00017 0.00025 -0.00017 -0.00035 152 3PZ -0.00028 0.00001 0.00019 -0.00007 -0.00057 153 4XX 0.00001 0.00000 -0.00001 -0.00006 -0.00003 154 4YY 0.00002 0.00001 -0.00003 -0.00006 -0.00005 155 4ZZ 0.00004 0.00002 -0.00003 -0.00007 -0.00004 156 4XY 0.00000 0.00001 0.00001 -0.00002 -0.00001 157 4XZ -0.00002 -0.00001 0.00002 0.00000 0.00001 158 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00006 159 15 C 1S -0.00002 0.00002 -0.00002 -0.00009 0.00004 160 2S -0.00008 0.00008 -0.00007 -0.00010 0.00006 161 2PX 0.00000 0.00000 -0.00002 -0.00007 0.00005 162 2PY -0.00001 -0.00001 0.00005 0.00001 0.00000 163 2PZ 0.00000 -0.00002 0.00001 0.00003 0.00001 164 3S 0.00090 -0.00075 0.00019 0.00040 0.00110 165 3PX 0.00037 -0.00029 0.00024 -0.00002 0.00054 166 3PY -0.00026 -0.00004 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-0.035472 8.190562 -0.042485 -0.000389 0.000321 -0.004500 9 O -0.035473 -0.042485 8.190571 -0.010798 -0.004495 0.000320 10 C -0.000074 -0.000389 -0.010798 4.999282 0.374475 -0.033022 11 C 0.000065 0.000321 -0.004495 0.374475 5.060580 0.333679 12 C 0.000065 -0.004500 0.000320 -0.033022 0.333679 5.060593 13 C -0.000074 -0.010795 -0.000388 -0.022710 -0.033026 0.374478 14 C 0.000006 0.000580 0.000474 -0.043944 -0.031230 -0.023519 15 C 0.000006 0.000474 0.000580 0.553407 -0.023518 -0.031232 16 H 0.000000 -0.000011 0.000524 0.361914 -0.051199 0.005215 17 H 0.000259 0.000124 0.013075 -0.033813 0.352750 -0.027676 18 H 0.000259 0.013084 0.000124 0.001388 -0.027674 0.352743 19 H 0.000000 0.000523 -0.000011 0.000137 0.005215 -0.051200 20 H 0.000000 -0.000014 0.000001 0.006077 -0.000156 0.005698 21 H 0.000000 0.000001 -0.000014 -0.052128 0.005698 -0.000156 22 H -0.000002 -0.000028 0.000029 -0.039437 0.375820 -0.034060 23 H -0.000002 0.000029 -0.000028 0.002385 -0.034061 0.375819 13 14 15 16 17 18 1 C 0.000261 -0.000126 -0.000126 -0.000038 -0.000291 -0.000292 2 C -0.006324 -0.022832 -0.016901 -0.008904 -0.010504 0.000553 3 C 0.109653 -0.016888 -0.022838 0.001100 0.000553 -0.010512 4 H 0.000714 -0.000062 -0.000062 0.000009 -0.001802 -0.001804 5 H 0.001041 0.002106 -0.004215 -0.000381 0.000522 -0.000050 6 H -0.018624 -0.004214 0.002106 -0.000034 -0.000050 0.000522 7 H -0.000074 0.000006 0.000006 0.000000 0.000259 0.000259 8 O -0.010795 0.000580 0.000474 -0.000011 0.000124 0.013084 9 O -0.000388 0.000474 0.000580 0.000524 0.013075 0.000124 10 C -0.022710 -0.043944 0.553407 0.361914 -0.033813 0.001388 11 C -0.033026 -0.031230 -0.023518 -0.051199 0.352750 -0.027674 12 C 0.374478 -0.023519 -0.031232 0.005215 -0.027676 0.352743 13 C 4.999255 0.553429 -0.043944 0.000137 0.001389 -0.033819 14 C 0.553429 4.906210 0.509928 0.007379 0.001073 0.003492 15 C -0.043944 0.509928 4.906254 -0.042416 0.003493 0.001074 16 H 0.000137 0.007379 -0.042416 0.613632 -0.000667 -0.000156 17 H 0.001389 0.001073 0.003493 -0.000667 0.605942 -0.012412 18 H -0.033819 0.003492 0.001074 -0.000156 -0.012412 0.605948 19 H 0.361913 -0.042415 0.007379 -0.000004 -0.000156 -0.000665 20 H -0.052127 0.367130 -0.051751 -0.000145 0.000017 -0.000199 21 H 0.006077 -0.051750 0.367131 -0.007994 -0.000199 0.000017 22 H 0.002383 0.001688 -0.005865 -0.000656 -0.042568 0.004405 23 H -0.039432 -0.005862 0.001687 -0.000112 0.004405 -0.042570 19 20 21 22 23 1 C -0.000038 0.000000 0.000000 -0.000014 -0.000014 2 C 0.001099 -0.000074 0.000631 0.002064 0.000341 3 C -0.008900 0.000631 -0.000074 0.000341 0.002064 4 H 0.000009 0.000000 0.000000 0.000088 0.000088 5 H -0.000034 0.000020 0.000298 -0.000059 0.000003 6 H -0.000380 0.000298 0.000020 0.000003 -0.000059 7 H 0.000000 0.000000 0.000000 -0.000002 -0.000002 8 O 0.000523 -0.000014 0.000001 -0.000028 0.000029 9 O -0.000011 0.000001 -0.000014 0.000029 -0.000028 10 C 0.000137 0.006077 -0.052128 -0.039437 0.002385 11 C 0.005215 -0.000156 0.005698 0.375820 -0.034061 12 C -0.051200 0.005698 -0.000156 -0.034060 0.375819 13 C 0.361913 -0.052127 0.006077 0.002383 -0.039432 14 C -0.042415 0.367130 -0.051750 0.001688 -0.005862 15 C 0.007379 -0.051751 0.367131 -0.005865 0.001687 16 H -0.000004 -0.000145 -0.007994 -0.000656 -0.000112 17 H -0.000156 0.000017 -0.000199 -0.042568 0.004405 18 H -0.000665 -0.000199 0.000017 0.004405 -0.042570 19 H 0.613634 -0.007995 -0.000145 -0.000112 -0.000657 20 H -0.007995 0.624219 -0.007408 -0.000001 -0.000050 21 H -0.000145 -0.007408 0.624219 -0.000050 -0.000001 22 H -0.000112 -0.000001 -0.000050 0.602094 -0.012447 23 H -0.000657 -0.000050 -0.000001 -0.012447 0.602097 Mulliken charges: 1 1 C 0.199149 2 C 0.074774 3 C 0.074775 4 H 0.140558 5 H 0.168164 6 H 0.168163 7 H 0.150532 8 O -0.473955 9 O -0.473957 10 C -0.149476 11 C -0.285519 12 C -0.285530 13 C -0.149467 14 C -0.110655 15 C -0.110653 16 H 0.122807 17 H 0.146535 18 H 0.146543 19 H 0.122803 20 H 0.115827 21 H 0.115826 22 H 0.146380 23 H 0.146376 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.490239 2 C 0.242937 3 C 0.242939 8 O -0.473955 9 O -0.473957 10 C -0.026669 11 C 0.007396 12 C 0.007389 13 C -0.026665 14 C 0.005173 15 C 0.005173 APT charges: 1 1 C 0.788439 2 C 0.345732 3 C 0.345743 4 H -0.070690 5 H 0.008165 6 H 0.008168 7 H -0.078354 8 O -0.678517 9 O -0.678481 10 C 0.123529 11 C 0.068947 12 C 0.068938 13 C 0.123498 14 C -0.099159 15 C -0.099218 16 H -0.027088 17 H -0.021299 18 H -0.021292 19 H -0.027093 20 H 0.001911 21 H 0.001912 22 H -0.041896 23 H -0.041895 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.639395 2 C 0.353897 3 C 0.353911 8 O -0.678517 9 O -0.678481 10 C 0.096441 11 C 0.005751 12 C 0.005752 13 C 0.096405 14 C -0.097248 15 C -0.097305 Electronic spatial extent (au): = 1462.8748 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2912 Y= 0.0000 Z= -0.2504 Tot= 0.3840 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0616 YY= -66.2574 ZZ= -61.0980 XY= 0.0000 XZ= 2.5922 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5892 YY= -1.7851 ZZ= 3.3743 XY= 0.0000 XZ= 2.5922 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3323 YYY= 0.0009 ZZZ= -4.5896 XYY= -4.5858 XXY= -0.0009 XXZ= 2.3232 XZZ= 4.2930 YZZ= -0.0002 YYZ= -4.6297 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3454 YYYY= -454.0210 ZZZZ= -400.8082 XXXY= -0.0007 XXXZ= 25.2450 YYYX= 0.0014 YYYZ= -0.0008 ZZZX= -1.4216 ZZZY= 0.0014 XXYY= -270.3060 XXZZ= -230.4593 YYZZ= -137.0170 XXYZ= -0.0014 YYXZ= 2.4752 ZZXY= 0.0004 N-N= 6.505336972937D+02 E-N=-2.466035919677D+03 KE= 4.958567162778D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176835 29.026213 2 O -19.176831 29.026289 3 O -10.292297 15.888379 4 O -10.238598 15.880970 5 O -10.238016 15.892084 6 O -10.186435 15.890009 7 O -10.186414 15.884505 8 O -10.180369 15.882764 9 O -10.180192 15.889178 10 O -10.169364 15.876087 11 O -10.168861 15.885790 12 O -1.107168 2.296509 13 O -1.013194 2.785727 14 O -0.829084 1.400527 15 O -0.765909 1.721685 16 O -0.733695 1.473753 17 O -0.728677 1.513929 18 O -0.643758 1.895232 19 O -0.614529 1.756547 20 O -0.603988 1.457194 21 O -0.584676 1.408521 22 O -0.532373 1.336086 23 O -0.511538 1.178825 24 O -0.494177 0.996025 25 O -0.470196 1.352493 26 O -0.446712 1.573913 27 O -0.443552 1.142879 28 O -0.441048 1.573895 29 O -0.405579 1.357445 30 O -0.397902 1.212975 31 O -0.389634 1.719150 32 O -0.384146 1.292294 33 O -0.373288 1.575030 34 O -0.355256 2.366736 35 O -0.348817 1.413658 36 O -0.328580 1.796893 37 O -0.319424 1.470129 38 O -0.317079 1.391309 39 O -0.286258 1.368465 40 O -0.198005 1.279523 41 O -0.185597 1.798741 42 V -0.006986 1.479532 43 V 0.010188 1.673708 44 V 0.083785 0.940052 45 V 0.112324 0.984481 46 V 0.119132 1.770432 47 V 0.122470 1.842642 48 V 0.123159 0.999996 49 V 0.135170 1.073442 50 V 0.144244 1.535429 51 V 0.145258 1.041207 52 V 0.163940 1.653338 53 V 0.171443 1.388428 54 V 0.177647 1.367775 55 V 0.192700 1.270979 56 V 0.197769 2.353307 57 V 0.203002 1.219670 58 V 0.228877 1.314505 59 V 0.236118 1.143566 60 V 0.242719 1.412579 61 V 0.249116 1.439821 62 V 0.304390 1.683470 63 V 0.313625 1.479594 64 V 0.326618 1.752273 65 V 0.370134 2.525664 66 V 0.432159 1.929591 67 V 0.473980 1.814288 68 V 0.477972 1.842654 69 V 0.491400 1.616019 70 V 0.508304 2.036361 71 V 0.523167 2.095543 72 V 0.546531 2.522609 73 V 0.547872 1.755765 74 V 0.548669 2.108121 75 V 0.568905 2.371539 76 V 0.579346 2.171901 77 V 0.607436 2.323827 78 V 0.613355 1.950982 79 V 0.618227 1.942444 80 V 0.636306 2.358904 81 V 0.663090 2.521668 82 V 0.678634 2.532038 83 V 0.712831 2.399507 84 V 0.722928 2.418492 85 V 0.740943 2.512544 86 V 0.751901 2.579582 87 V 0.775361 2.174511 88 V 0.795750 2.393714 89 V 0.798774 2.614826 90 V 0.810702 2.533102 91 V 0.828475 2.500811 92 V 0.842097 2.285741 93 V 0.854433 2.766063 94 V 0.864506 2.706414 95 V 0.880608 2.597103 96 V 0.884452 2.489161 97 V 0.885198 2.710987 98 V 0.887089 2.868314 99 V 0.898055 2.577252 100 V 0.913846 2.700568 101 V 0.937168 2.656022 102 V 0.940300 2.589395 103 V 0.951233 2.714951 104 V 1.007937 2.256273 105 V 1.014392 2.336212 106 V 1.022955 2.836225 107 V 1.027244 2.465028 108 V 1.092086 3.076116 109 V 1.099203 2.654237 110 V 1.114144 2.823478 111 V 1.149209 2.616005 112 V 1.151863 2.999938 113 V 1.189454 2.470874 114 V 1.204052 2.548130 115 V 1.251269 2.394754 116 V 1.264395 2.522645 117 V 1.367268 2.620166 118 V 1.370450 2.851785 119 V 1.398335 2.557568 120 V 1.427063 2.655243 121 V 1.432162 2.569738 122 V 1.438597 2.643765 123 V 1.475739 2.604531 124 V 1.492043 2.727385 125 V 1.526425 2.731798 126 V 1.585290 2.729114 127 V 1.639985 2.848146 128 V 1.661089 2.867830 129 V 1.720439 2.847431 130 V 1.723417 2.956345 131 V 1.758453 2.890043 132 V 1.770893 3.084049 133 V 1.794191 3.089685 134 V 1.860010 3.080346 135 V 1.877778 3.223070 136 V 1.885340 3.369059 137 V 1.908420 3.243918 138 V 1.935616 3.247702 139 V 1.958247 3.419509 140 V 1.976518 3.549599 141 V 1.978375 3.699740 142 V 1.981018 3.551251 143 V 2.000538 3.502475 144 V 2.019368 3.666385 145 V 2.041592 3.521329 146 V 2.088896 3.490915 147 V 2.120238 3.689749 148 V 2.140822 3.517895 149 V 2.160210 3.640630 150 V 2.230115 3.505965 151 V 2.254877 3.549633 152 V 2.262030 3.557641 153 V 2.279894 3.600178 154 V 2.291937 3.680130 155 V 2.309604 3.817577 156 V 2.318546 3.601904 157 V 2.371177 3.779161 158 V 2.401508 3.844968 159 V 2.434363 3.875110 160 V 2.448089 3.771394 161 V 2.451440 3.854186 162 V 2.484077 3.927507 163 V 2.522259 3.909269 164 V 2.545383 4.007328 165 V 2.598901 4.362542 166 V 2.627403 4.427860 167 V 2.645180 4.262196 168 V 2.675689 4.223221 169 V 2.692960 4.304453 170 V 2.694418 4.369068 171 V 2.736158 4.291618 172 V 2.765924 4.303046 173 V 2.803893 4.577645 174 V 2.866863 4.485890 175 V 2.879943 4.651909 176 V 2.944565 4.768116 177 V 3.105767 4.916559 178 V 3.131190 4.838736 179 V 4.006231 10.862495 180 V 4.105771 10.794559 181 V 4.127667 10.147711 182 V 4.252019 10.394651 183 V 4.268091 10.250177 184 V 4.362066 10.479361 185 V 4.370179 10.258843 186 V 4.448577 10.340567 187 V 4.489350 10.367749 188 V 4.649656 10.705344 189 V 4.874520 11.552610 Total kinetic energy from orbitals= 4.958567162778D+02 Exact polarizability: 121.187 0.000 96.577 6.401 0.000 86.090 Approx polarizability: 204.011 -0.002 180.117 8.211 0.001 127.240 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 --- -528.8234 -6.6006 -0.0008 -0.0007 -0.0005 1.2578 Low frequencies --- 12.4824 98.5261 123.2962 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.6015179 5.1133725 9.0086634 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 -- -528.8233 98.5213 123.2927 Red. masses -- 6.9480 4.2689 2.4723 Frc consts -- 1.1448 0.0244 0.0221 IR Inten -- 0.4123 0.0098 10.1039 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.01 0.00 0.18 0.00 -0.18 0.00 0.15 2 6 0.28 -0.10 -0.20 -0.05 -0.06 -0.06 0.00 0.00 -0.02 3 6 0.28 0.10 -0.20 0.05 -0.06 0.06 0.00 0.00 -0.02 4 1 0.04 0.00 0.01 0.00 0.30 0.00 -0.67 0.00 0.06 5 1 -0.23 0.15 0.19 -0.07 -0.18 -0.15 -0.04 0.00 -0.01 6 1 -0.23 -0.15 0.19 0.07 -0.18 0.15 -0.04 0.00 -0.01 7 1 0.04 0.00 0.01 0.00 0.18 0.00 -0.11 0.00 0.63 8 8 0.03 -0.02 0.03 0.03 0.08 0.15 0.09 0.01 -0.13 9 8 0.03 0.02 0.03 -0.03 0.08 -0.15 0.09 -0.01 -0.13 10 6 -0.33 0.08 0.14 0.19 -0.06 0.01 0.01 0.00 0.03 11 6 0.00 0.00 -0.02 0.07 -0.15 0.02 -0.03 0.00 0.04 12 6 0.00 0.00 -0.02 -0.07 -0.15 -0.02 -0.03 0.00 0.04 13 6 -0.33 -0.08 0.14 -0.19 -0.06 -0.01 0.01 0.00 0.03 14 6 -0.01 -0.06 0.03 -0.08 0.09 -0.02 0.02 0.00 0.02 15 6 -0.01 0.06 0.03 0.08 0.09 0.02 0.02 0.00 0.02 16 1 -0.16 0.06 0.05 0.31 -0.06 0.07 0.02 0.00 0.03 17 1 0.03 0.01 -0.14 0.09 -0.24 0.08 -0.04 0.01 0.08 18 1 0.03 -0.01 -0.14 -0.09 -0.24 -0.08 -0.04 -0.01 0.08 19 1 -0.16 -0.06 0.05 -0.31 -0.06 -0.07 0.02 0.00 0.03 20 1 0.16 0.01 -0.14 -0.14 0.17 -0.03 0.03 0.00 0.01 21 1 0.16 -0.01 -0.14 0.14 0.17 0.03 0.03 0.00 0.01 22 1 0.11 -0.02 0.10 0.07 -0.10 -0.02 -0.06 -0.01 0.02 23 1 0.11 0.02 0.10 -0.07 -0.10 0.02 -0.06 0.01 0.02 4 5 6 A A A Frequencies -- 135.1375 173.0554 200.0878 Red. masses -- 4.5143 4.0368 1.8498 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0262 0.4434 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.19 0.00 0.15 0.00 0.00 0.00 2 6 0.06 -0.07 -0.09 0.02 0.00 -0.09 -0.01 0.02 0.00 3 6 -0.06 -0.07 0.09 0.02 0.00 -0.09 0.01 0.02 0.00 4 1 0.00 0.21 0.00 -0.30 0.00 0.13 0.00 -0.05 0.00 5 1 -0.09 -0.09 -0.06 0.09 0.01 -0.10 0.00 0.03 0.01 6 1 0.09 -0.09 0.06 0.09 -0.01 -0.10 0.00 0.03 -0.01 7 1 0.00 -0.06 0.00 -0.17 0.00 0.27 0.00 0.05 0.00 8 8 -0.08 -0.02 0.18 -0.12 0.00 0.09 0.04 0.01 -0.05 9 8 0.08 -0.02 -0.18 -0.12 0.00 0.09 -0.04 0.01 0.05 10 6 -0.21 0.07 0.16 0.04 0.00 -0.06 0.00 -0.02 -0.01 11 6 0.03 -0.01 0.05 0.21 0.00 -0.11 0.16 0.01 -0.05 12 6 -0.03 -0.01 -0.05 0.21 0.00 -0.11 -0.16 0.01 0.05 13 6 0.21 0.07 -0.16 0.04 0.00 -0.06 0.00 -0.02 0.01 14 6 0.08 0.02 -0.08 -0.05 0.00 0.06 0.02 -0.03 -0.02 15 6 -0.08 0.02 0.08 -0.05 0.00 0.06 -0.02 -0.03 0.02 16 1 -0.28 0.08 0.22 0.04 0.00 -0.07 -0.03 -0.01 -0.02 17 1 0.10 -0.05 -0.13 0.24 0.02 -0.23 0.31 -0.16 -0.31 18 1 -0.10 -0.05 0.13 0.24 -0.02 -0.23 -0.31 -0.16 0.31 19 1 0.28 0.08 -0.22 0.04 0.00 -0.07 0.03 -0.01 0.02 20 1 0.16 0.05 -0.15 -0.15 0.00 0.13 0.06 -0.02 -0.06 21 1 -0.16 0.05 0.15 -0.15 0.00 0.13 -0.06 -0.02 0.06 22 1 0.20 -0.04 0.23 0.30 -0.01 -0.02 0.42 0.21 0.10 23 1 -0.20 -0.04 -0.23 0.30 0.01 -0.02 -0.42 0.21 -0.10 7 8 9 A A A Frequencies -- 244.2568 278.3698 369.6589 Red. masses -- 6.9580 4.5426 3.0234 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3913 0.2553 0.6303 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.13 0.00 0.05 0.00 0.00 0.01 2 6 -0.12 -0.25 0.00 0.05 0.01 0.12 -0.12 0.00 0.16 3 6 0.12 -0.25 0.00 0.05 -0.01 0.12 -0.12 0.00 0.16 4 1 0.00 -0.08 0.00 0.04 0.00 0.04 -0.05 0.00 0.00 5 1 -0.22 -0.31 -0.01 0.08 -0.03 0.07 -0.18 -0.01 0.17 6 1 0.22 -0.31 0.01 0.08 0.03 0.07 -0.18 0.01 0.17 7 1 0.00 0.35 0.00 0.14 0.00 0.13 0.01 0.00 0.07 8 8 0.31 -0.06 -0.10 0.17 0.01 -0.01 0.03 0.01 -0.03 9 8 -0.31 -0.06 0.10 0.17 -0.01 -0.01 0.03 -0.01 -0.03 10 6 -0.06 0.10 0.08 -0.05 -0.01 -0.10 -0.12 0.01 0.04 11 6 -0.04 0.08 0.05 0.00 0.00 -0.11 0.13 0.00 -0.04 12 6 0.04 0.08 -0.05 0.00 0.00 -0.11 0.13 0.00 -0.04 13 6 0.06 0.10 -0.08 -0.05 0.01 -0.10 -0.12 -0.01 0.04 14 6 0.02 0.12 -0.03 -0.25 0.00 0.08 0.04 0.00 -0.12 15 6 -0.02 0.12 0.03 -0.25 0.00 0.08 0.04 0.00 -0.12 16 1 0.00 0.09 0.06 -0.08 -0.01 -0.12 -0.20 0.03 0.08 17 1 -0.05 0.10 0.06 0.01 0.00 -0.14 0.19 0.01 -0.28 18 1 0.05 0.10 -0.06 0.01 0.00 -0.14 0.19 -0.01 -0.28 19 1 0.00 0.09 -0.06 -0.08 0.01 -0.12 -0.20 -0.03 0.08 20 1 0.02 0.14 -0.05 -0.46 0.00 0.23 0.15 -0.02 -0.18 21 1 -0.02 0.14 0.05 -0.46 0.00 0.23 0.15 0.02 -0.18 22 1 -0.05 0.00 0.07 0.02 -0.01 -0.09 0.32 0.00 0.15 23 1 0.05 0.00 -0.07 0.02 0.01 -0.09 0.32 0.00 0.15 10 11 12 A A A Frequencies -- 507.8273 539.4786 592.9168 Red. masses -- 4.7174 4.0280 3.8953 Frc consts -- 0.7168 0.6907 0.8068 IR Inten -- 6.5671 0.8391 0.0386 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 2 6 0.20 0.00 -0.17 0.00 0.00 0.03 0.19 0.00 -0.18 3 6 -0.20 0.00 0.17 0.00 0.00 -0.03 -0.19 0.00 0.18 4 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 5 1 0.13 0.03 -0.12 -0.10 0.05 0.11 0.24 -0.04 -0.23 6 1 -0.13 0.03 0.12 0.10 0.05 -0.11 -0.24 -0.04 0.23 7 1 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 8 8 0.06 0.03 -0.06 -0.01 0.01 0.01 0.05 0.03 -0.06 9 8 -0.06 0.03 0.06 0.01 0.01 -0.01 -0.05 0.03 0.06 10 6 -0.11 0.05 0.02 0.02 -0.03 0.14 0.11 -0.03 0.01 11 6 -0.02 -0.11 -0.05 0.03 0.15 0.16 0.01 0.06 0.04 12 6 0.02 -0.11 0.05 -0.03 0.15 -0.16 -0.01 0.06 -0.04 13 6 0.11 0.05 -0.02 -0.02 -0.03 -0.14 -0.10 -0.04 -0.01 14 6 -0.14 0.04 0.20 -0.21 -0.14 0.00 0.04 -0.06 -0.16 15 6 0.14 0.04 -0.20 0.21 -0.14 0.00 -0.04 -0.06 0.16 16 1 0.03 0.03 0.06 -0.01 -0.05 -0.10 -0.05 -0.02 -0.02 17 1 0.02 -0.10 -0.17 0.08 0.09 0.12 -0.05 0.08 0.25 18 1 -0.02 -0.10 0.17 -0.08 0.09 -0.12 0.05 0.08 -0.25 19 1 -0.03 0.03 -0.06 0.01 -0.05 0.10 0.05 -0.02 0.02 20 1 -0.31 -0.03 0.37 -0.45 -0.05 0.11 0.18 0.04 -0.33 21 1 0.31 -0.03 -0.37 0.45 -0.05 -0.11 -0.18 0.04 0.33 22 1 0.10 -0.10 0.06 0.09 0.09 0.25 -0.17 0.03 -0.11 23 1 -0.10 -0.10 -0.06 -0.09 0.09 -0.25 0.17 0.03 0.11 13 14 15 A A A Frequencies -- 595.6407 707.3951 745.7546 Red. masses -- 5.4318 1.2350 5.6445 Frc consts -- 1.1354 0.3641 1.8496 IR Inten -- 0.8944 31.5989 1.8726 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.02 0.00 0.01 0.13 0.00 0.13 2 6 -0.05 -0.02 0.07 -0.01 0.02 -0.03 -0.09 -0.02 -0.09 3 6 -0.05 0.02 0.07 -0.01 -0.02 -0.03 -0.09 0.02 -0.09 4 1 -0.02 0.00 -0.01 0.03 0.00 0.02 0.26 0.00 0.18 5 1 -0.20 0.00 0.14 0.26 -0.06 -0.19 0.14 0.22 0.04 6 1 -0.20 0.00 0.14 0.26 0.06 -0.19 0.14 -0.22 0.04 7 1 -0.01 0.00 -0.01 0.02 0.00 0.01 0.15 0.00 0.10 8 8 -0.01 0.00 -0.01 0.01 0.04 0.00 0.00 0.36 0.00 9 8 -0.01 0.00 -0.01 0.01 -0.04 0.00 0.00 -0.36 0.00 10 6 0.02 0.31 -0.02 -0.01 0.05 0.01 -0.01 0.01 0.01 11 6 -0.05 0.05 -0.20 0.00 0.00 0.02 -0.02 0.01 0.00 12 6 -0.05 -0.05 -0.20 0.00 0.00 0.02 -0.02 -0.01 0.00 13 6 0.02 -0.31 -0.02 -0.01 -0.05 0.01 -0.01 -0.01 0.01 14 6 0.14 -0.03 0.17 0.04 0.02 -0.04 -0.03 -0.01 0.04 15 6 0.14 0.03 0.17 0.04 -0.02 -0.04 -0.03 0.01 0.04 16 1 0.04 0.30 -0.09 -0.39 0.11 0.24 0.20 -0.02 -0.13 17 1 -0.09 -0.04 0.04 0.00 -0.02 0.02 0.03 -0.04 -0.07 18 1 -0.09 0.04 0.04 0.00 0.02 0.02 0.03 0.04 -0.07 19 1 0.04 -0.30 -0.09 -0.39 -0.11 0.24 0.20 0.02 -0.13 20 1 0.03 0.21 0.08 -0.31 -0.03 0.24 0.27 0.07 -0.22 21 1 0.03 -0.21 0.08 -0.31 0.03 0.24 0.27 -0.07 -0.22 22 1 -0.14 -0.11 -0.20 0.01 0.01 0.02 0.05 0.04 0.05 23 1 -0.14 0.11 -0.20 0.01 -0.01 0.02 0.05 -0.04 0.05 16 17 18 A A A Frequencies -- 782.8964 811.9929 834.9220 Red. masses -- 1.2027 1.8122 1.4812 Frc consts -- 0.4343 0.7040 0.6084 IR Inten -- 8.7265 0.0033 19.2694 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 -0.03 0.00 2 6 -0.01 0.02 0.00 0.08 -0.07 0.02 -0.08 0.06 -0.05 3 6 -0.01 -0.02 0.00 -0.08 -0.07 -0.02 0.08 0.06 0.05 4 1 -0.02 0.00 -0.01 0.00 0.01 0.00 0.00 -0.06 0.00 5 1 0.36 -0.21 -0.32 -0.18 0.05 0.21 0.36 -0.21 -0.42 6 1 0.37 0.21 -0.32 0.18 0.05 -0.21 -0.36 -0.21 0.42 7 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 -0.08 0.00 8 8 0.01 -0.03 0.00 -0.04 0.05 -0.03 0.00 -0.01 -0.01 9 8 0.01 0.03 0.00 0.04 0.05 0.03 0.00 -0.01 0.01 10 6 -0.02 0.05 0.00 -0.02 -0.06 0.01 -0.02 -0.02 0.01 11 6 -0.03 0.03 0.02 -0.03 0.02 0.03 -0.02 0.01 0.06 12 6 -0.03 -0.03 0.02 0.03 0.02 -0.03 0.02 0.01 -0.06 13 6 -0.02 -0.05 0.00 0.02 -0.06 -0.01 0.02 -0.02 -0.01 14 6 -0.03 0.00 0.03 0.10 0.04 -0.02 0.06 0.01 0.00 15 6 -0.03 0.00 0.03 -0.10 0.04 0.02 -0.06 0.01 0.00 16 1 0.06 0.03 -0.08 0.47 -0.14 -0.25 0.17 -0.05 -0.10 17 1 0.07 -0.09 -0.16 0.00 0.04 -0.10 0.03 -0.01 -0.05 18 1 0.07 0.09 -0.16 0.00 0.04 0.10 -0.03 -0.01 0.05 19 1 0.06 -0.03 -0.08 -0.47 -0.14 0.25 -0.17 -0.05 0.10 20 1 0.22 0.09 -0.21 -0.15 0.00 0.17 -0.14 -0.04 0.18 21 1 0.22 -0.09 -0.21 0.15 0.00 -0.17 0.14 -0.04 -0.18 22 1 0.15 0.12 0.15 0.06 0.03 0.11 0.07 -0.02 0.15 23 1 0.15 -0.12 0.15 -0.06 0.03 -0.11 -0.07 -0.02 -0.15 19 20 21 A A A Frequencies -- 840.1791 855.6462 875.8238 Red. masses -- 2.2464 1.4310 3.2616 Frc consts -- 0.9343 0.6173 1.4740 IR Inten -- 0.0201 0.2015 20.3568 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.12 0.00 2 6 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.17 -0.08 3 6 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.17 0.08 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 5 1 0.04 -0.04 -0.03 -0.18 0.12 0.16 -0.35 0.38 0.20 6 1 0.04 0.04 -0.03 -0.18 -0.12 0.16 0.35 0.38 -0.20 7 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.16 0.00 8 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 9 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 10 6 -0.03 0.08 -0.05 0.02 0.05 -0.05 0.00 -0.04 0.01 11 6 0.11 0.14 0.10 -0.05 0.06 0.08 -0.02 0.01 -0.01 12 6 0.11 -0.14 0.10 -0.05 -0.06 0.08 0.02 0.01 0.01 13 6 -0.03 -0.08 -0.05 0.02 -0.05 -0.05 0.00 -0.04 -0.01 14 6 -0.05 -0.01 -0.05 0.01 -0.01 -0.04 0.04 0.02 -0.03 15 6 -0.05 0.01 -0.05 0.02 0.01 -0.04 -0.04 0.02 0.03 16 1 -0.01 0.07 -0.24 0.14 0.03 -0.18 0.21 -0.07 -0.09 17 1 -0.08 0.41 0.35 0.13 -0.18 -0.17 -0.01 0.04 -0.05 18 1 -0.08 -0.41 0.35 0.13 0.18 -0.17 0.01 0.04 0.05 19 1 -0.01 -0.07 -0.24 0.14 -0.03 -0.18 -0.21 -0.07 0.09 20 1 -0.03 0.02 -0.09 -0.26 0.01 0.14 -0.13 0.01 0.10 21 1 -0.03 -0.02 -0.09 -0.26 -0.01 0.14 0.13 0.01 -0.10 22 1 -0.21 -0.15 -0.06 0.22 0.31 0.21 0.00 0.03 0.00 23 1 -0.21 0.15 -0.06 0.22 -0.31 0.21 0.00 0.03 0.00 22 23 24 A A A Frequencies -- 924.8034 948.6774 961.8721 Red. masses -- 2.2214 3.1666 1.2944 Frc consts -- 1.1194 1.6791 0.7056 IR Inten -- 0.6123 48.4221 1.5859 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.00 0.32 0.00 -0.01 0.00 -0.01 2 6 -0.03 0.00 -0.01 0.04 0.01 0.03 0.00 -0.03 0.03 3 6 0.03 0.00 0.01 -0.04 0.01 -0.03 0.00 0.03 0.03 4 1 0.00 -0.05 0.00 0.00 0.19 0.00 -0.02 0.00 -0.01 5 1 0.01 -0.10 -0.11 0.39 0.20 0.06 0.12 -0.20 -0.15 6 1 -0.01 -0.10 0.11 -0.39 0.20 -0.06 0.12 0.20 -0.15 7 1 0.00 -0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 8 8 -0.01 0.04 -0.01 -0.03 -0.16 -0.03 -0.01 0.02 -0.01 9 8 0.01 0.04 0.01 0.03 -0.16 0.03 -0.01 -0.02 -0.01 10 6 -0.02 -0.12 0.09 0.00 -0.03 0.02 -0.05 0.01 0.06 11 6 -0.05 0.04 -0.14 -0.01 0.01 -0.04 0.00 -0.04 -0.02 12 6 0.05 0.04 0.14 0.01 0.01 0.04 0.00 0.04 -0.02 13 6 0.02 -0.12 -0.09 0.00 -0.03 -0.02 -0.05 -0.01 0.06 14 6 -0.04 0.04 -0.04 0.02 0.01 -0.04 0.03 -0.03 -0.04 15 6 0.04 0.04 0.04 -0.02 0.01 0.04 0.03 0.03 -0.04 16 1 -0.05 -0.11 0.26 -0.06 -0.02 0.08 0.50 -0.07 -0.15 17 1 -0.09 0.24 -0.28 -0.02 0.06 -0.06 -0.03 0.01 0.01 18 1 0.09 0.24 0.28 0.02 0.06 0.06 -0.03 -0.01 0.01 19 1 0.05 -0.11 -0.25 0.06 -0.02 -0.08 0.50 0.07 -0.15 20 1 -0.22 0.24 -0.07 -0.22 0.03 0.11 -0.24 -0.10 0.20 21 1 0.22 0.24 0.07 0.22 0.03 -0.11 -0.24 0.10 0.20 22 1 -0.05 0.20 -0.21 0.00 0.05 -0.05 -0.02 -0.15 0.02 23 1 0.05 0.20 0.21 0.00 0.05 0.05 -0.02 0.15 0.02 25 26 27 A A A Frequencies -- 962.4938 1007.0707 1012.0954 Red. masses -- 1.7863 5.4125 1.7601 Frc consts -- 0.9750 3.2342 1.0622 IR Inten -- 12.9697 19.6684 7.3887 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.27 0.00 0.27 0.00 0.02 0.00 2 6 0.01 0.01 -0.01 -0.21 0.06 -0.18 -0.02 0.02 0.01 3 6 -0.01 0.01 0.01 -0.21 -0.06 -0.18 0.02 0.02 -0.01 4 1 0.00 0.03 0.00 0.26 0.00 0.27 0.00 0.00 0.00 5 1 0.07 0.04 -0.01 -0.15 0.24 -0.08 0.08 -0.01 -0.05 6 1 -0.07 0.04 0.01 -0.15 -0.24 -0.08 -0.08 -0.01 0.05 7 1 0.00 0.06 0.00 0.27 0.00 0.26 0.00 0.02 0.00 8 8 0.00 -0.02 0.00 0.05 -0.16 0.02 -0.01 -0.01 0.00 9 8 0.00 -0.02 0.00 0.05 0.17 0.02 0.01 -0.01 0.00 10 6 -0.01 -0.10 0.02 -0.02 0.03 0.04 -0.05 0.09 0.04 11 6 -0.02 0.04 0.06 0.01 -0.02 -0.01 -0.02 -0.03 -0.08 12 6 0.02 0.04 -0.06 0.01 0.02 -0.01 0.02 -0.03 0.08 13 6 0.01 -0.10 -0.02 -0.02 -0.03 0.04 0.05 0.09 -0.04 14 6 -0.03 0.04 0.12 0.00 -0.01 -0.03 -0.08 -0.06 -0.05 15 6 0.03 0.04 -0.12 0.00 0.01 -0.03 0.08 -0.06 0.05 16 1 0.13 -0.11 0.01 0.23 0.00 -0.02 0.49 0.00 -0.33 17 1 0.02 0.06 -0.09 -0.02 0.04 0.00 -0.04 -0.01 -0.05 18 1 -0.02 0.06 0.09 -0.02 -0.04 0.00 0.04 -0.01 0.05 19 1 -0.13 -0.11 -0.01 0.23 0.00 -0.02 -0.49 0.00 0.34 20 1 0.51 0.13 -0.33 -0.09 -0.01 0.04 0.15 0.02 -0.27 21 1 -0.51 0.13 0.33 -0.09 0.01 0.04 -0.15 0.02 0.27 22 1 0.06 0.08 0.12 -0.04 -0.12 0.00 -0.01 -0.05 -0.06 23 1 -0.06 0.08 -0.12 -0.04 0.12 0.00 0.01 -0.05 0.06 28 29 30 A A A Frequencies -- 1022.2371 1053.6322 1071.1426 Red. masses -- 2.7683 1.9941 2.0400 Frc consts -- 1.7044 1.3043 1.3791 IR Inten -- 5.1892 5.9466 96.9584 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.03 0.00 0.02 0.00 -0.12 0.00 -0.13 2 6 -0.01 -0.02 0.00 -0.03 0.01 -0.03 -0.04 0.11 -0.03 3 6 -0.01 0.02 0.00 0.03 0.01 0.03 -0.04 -0.11 -0.03 4 1 0.01 0.00 0.02 0.00 -0.05 0.00 -0.09 0.00 -0.11 5 1 0.01 -0.13 -0.09 -0.06 0.00 -0.03 0.29 0.50 0.16 6 1 0.01 0.13 -0.09 0.06 0.00 0.03 0.29 -0.50 0.16 7 1 0.03 0.00 0.03 0.00 -0.02 0.00 -0.12 0.00 -0.11 8 8 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 0.08 0.00 0.06 9 8 -0.01 0.00 -0.01 0.02 -0.01 0.01 0.08 0.00 0.06 10 6 -0.05 -0.13 0.02 -0.07 -0.04 0.05 -0.03 0.00 0.04 11 6 -0.03 0.15 -0.06 0.17 0.01 -0.01 -0.01 0.01 -0.02 12 6 -0.03 -0.15 -0.06 -0.17 0.01 0.01 -0.01 -0.01 -0.02 13 6 -0.05 0.13 0.02 0.07 -0.04 -0.05 -0.03 0.00 0.04 14 6 0.11 0.11 0.07 0.03 0.02 0.06 0.01 0.03 0.00 15 6 0.11 -0.11 0.07 -0.03 0.02 -0.06 0.01 -0.03 0.00 16 1 -0.15 -0.17 -0.33 0.13 -0.07 -0.06 0.14 -0.03 -0.08 17 1 -0.05 0.32 -0.23 -0.02 0.13 0.44 -0.03 0.10 -0.06 18 1 -0.05 -0.32 -0.23 0.02 0.13 -0.44 -0.03 -0.10 -0.06 19 1 -0.15 0.17 -0.33 -0.13 -0.07 0.06 0.14 0.03 -0.08 20 1 -0.03 0.07 0.21 0.00 0.01 0.08 -0.05 0.08 0.01 21 1 -0.03 -0.07 0.21 0.00 0.01 -0.08 -0.05 -0.08 0.01 22 1 -0.03 0.17 -0.06 -0.25 -0.05 -0.38 0.00 -0.12 0.05 23 1 -0.03 -0.17 -0.06 0.25 -0.05 0.38 0.00 0.12 0.05 31 32 33 A A A Frequencies -- 1095.3053 1111.4549 1158.1921 Red. masses -- 3.1549 1.7231 1.4830 Frc consts -- 2.2300 1.2541 1.1721 IR Inten -- 0.6397 0.6255 6.9893 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.12 0.00 0.01 0.00 0.01 -0.12 0.00 0.14 2 6 0.13 0.00 0.21 0.01 -0.01 0.00 0.02 0.01 0.01 3 6 -0.13 0.00 -0.21 0.01 0.01 0.00 0.02 -0.01 0.01 4 1 0.00 0.19 0.00 0.01 0.00 0.01 0.61 0.00 0.29 5 1 0.58 -0.12 -0.04 -0.03 -0.03 0.00 0.02 0.01 0.01 6 1 -0.58 -0.12 0.04 -0.03 0.03 0.00 0.02 -0.01 0.01 7 1 0.00 0.16 0.00 0.01 0.00 0.01 -0.27 0.00 -0.65 8 8 0.10 0.04 0.10 -0.01 0.00 0.00 0.02 -0.01 -0.05 9 8 -0.10 0.04 -0.10 -0.01 0.00 0.00 0.02 0.01 -0.05 10 6 -0.02 -0.01 0.02 -0.04 0.00 -0.06 0.00 0.00 0.00 11 6 0.04 0.00 -0.01 0.02 -0.11 0.05 0.00 0.00 0.00 12 6 -0.04 0.00 0.01 0.02 0.11 0.05 0.00 0.00 0.00 13 6 0.02 -0.01 -0.02 -0.04 0.00 -0.06 0.00 0.00 0.00 14 6 0.02 0.01 0.01 0.04 0.10 0.03 0.00 0.00 0.00 15 6 -0.02 0.01 -0.01 0.04 -0.10 0.03 0.00 0.00 0.00 16 1 0.04 -0.03 -0.01 -0.10 -0.03 -0.31 0.02 0.00 0.02 17 1 -0.01 0.05 0.09 0.01 -0.16 0.12 -0.01 0.03 -0.02 18 1 0.01 0.05 -0.09 0.01 0.16 0.12 -0.01 -0.03 -0.02 19 1 -0.04 -0.03 0.01 -0.10 0.03 -0.31 0.02 0.00 0.02 20 1 -0.01 0.01 0.02 -0.13 0.47 -0.10 -0.01 0.02 -0.01 21 1 0.01 0.01 -0.02 -0.13 -0.47 -0.10 -0.01 -0.02 -0.01 22 1 -0.05 -0.01 -0.08 0.03 -0.24 0.11 0.01 -0.03 0.02 23 1 0.05 -0.01 0.08 0.03 0.24 0.11 0.01 0.03 0.02 34 35 36 A A A Frequencies -- 1184.5433 1184.7826 1206.1946 Red. masses -- 1.1409 1.1724 1.8403 Frc consts -- 0.9432 0.9696 1.5775 IR Inten -- 47.0181 0.0017 208.2372 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.01 0.00 0.00 0.00 -0.09 0.00 -0.06 2 6 0.03 0.01 0.01 0.00 0.00 0.00 -0.06 -0.05 -0.05 3 6 0.03 -0.01 0.01 0.00 0.00 0.00 -0.06 0.05 -0.05 4 1 -0.05 0.00 -0.01 0.00 0.02 0.00 0.03 0.00 -0.03 5 1 0.00 0.03 0.05 0.00 0.00 0.01 -0.31 -0.31 -0.18 6 1 0.00 -0.03 0.05 0.00 0.00 -0.01 -0.31 0.31 -0.18 7 1 0.04 0.00 0.06 0.00 -0.02 0.00 -0.09 0.00 -0.09 8 8 -0.03 0.00 -0.02 0.00 0.00 0.00 0.10 0.02 0.08 9 8 -0.03 0.00 -0.02 0.00 0.00 0.00 0.10 -0.02 0.08 10 6 0.02 0.00 0.01 0.04 0.04 0.05 -0.01 -0.01 0.00 11 6 -0.01 0.02 0.00 -0.01 0.01 -0.01 0.02 0.00 0.01 12 6 -0.01 -0.02 0.00 0.01 0.01 0.01 0.02 0.00 0.01 13 6 0.02 0.00 0.01 -0.04 0.04 -0.05 -0.01 0.01 0.00 14 6 -0.01 0.02 -0.01 0.02 -0.03 0.02 0.00 0.01 0.00 15 6 -0.01 -0.02 -0.01 -0.02 -0.03 -0.02 0.00 -0.01 0.00 16 1 0.18 0.02 0.37 0.29 0.05 0.46 0.10 0.00 0.18 17 1 -0.06 0.28 -0.19 -0.01 0.06 -0.04 0.02 -0.01 0.02 18 1 -0.06 -0.28 -0.19 0.01 0.06 0.04 0.02 0.01 0.02 19 1 0.18 -0.02 0.37 -0.29 0.05 -0.46 0.10 0.00 0.18 20 1 -0.17 0.38 -0.15 0.16 -0.36 0.15 -0.10 0.23 -0.09 21 1 -0.17 -0.38 -0.15 -0.16 -0.36 -0.15 -0.10 -0.23 -0.09 22 1 0.02 -0.03 0.05 -0.01 0.10 -0.05 -0.07 0.27 -0.20 23 1 0.02 0.03 0.05 0.01 0.10 0.05 -0.07 -0.27 -0.20 37 38 39 A A A Frequencies -- 1208.1187 1236.3033 1298.8964 Red. masses -- 1.0528 1.1805 1.0918 Frc consts -- 0.9053 1.0631 1.0853 IR Inten -- 0.0165 22.2954 3.1958 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.02 0.00 0.02 0.00 0.00 0.00 2 6 0.00 0.00 0.01 0.01 0.01 0.03 -0.01 -0.01 -0.01 3 6 0.00 0.00 -0.01 0.01 -0.01 0.03 0.01 -0.01 0.01 4 1 0.00 0.70 0.00 0.02 0.00 0.02 0.00 -0.03 0.00 5 1 0.02 0.03 0.02 0.21 0.15 0.07 0.03 0.05 0.02 6 1 -0.02 0.03 -0.02 0.21 -0.15 0.07 -0.03 0.05 -0.02 7 1 0.00 -0.71 0.00 0.02 0.00 0.02 0.00 0.00 0.00 8 8 0.02 -0.01 -0.02 -0.03 -0.01 -0.03 0.00 0.00 0.00 9 8 -0.02 -0.01 0.02 -0.03 0.01 -0.03 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.04 -0.01 0.02 0.02 0.00 -0.01 11 6 0.00 0.00 0.00 0.04 0.00 0.00 0.05 0.01 -0.02 12 6 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 0.01 0.02 13 6 0.00 0.00 0.00 -0.04 0.01 0.02 -0.02 0.00 0.01 14 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 16 1 -0.01 0.00 -0.01 0.10 -0.02 0.03 0.01 0.01 0.04 17 1 0.00 0.01 0.00 0.06 -0.22 0.21 -0.07 0.40 -0.14 18 1 0.00 0.01 0.00 0.06 0.22 0.21 0.07 0.40 0.14 19 1 0.01 0.00 0.01 0.10 0.02 0.03 -0.01 0.01 -0.04 20 1 0.00 0.01 0.00 -0.05 0.14 -0.05 0.02 -0.02 0.00 21 1 0.00 0.01 0.00 -0.05 -0.14 -0.05 -0.02 -0.02 0.00 22 1 0.00 -0.01 0.00 -0.10 0.41 -0.33 0.04 -0.51 0.21 23 1 0.00 -0.01 0.00 -0.10 -0.41 -0.33 -0.04 -0.51 -0.21 40 41 42 A A A Frequencies -- 1307.2816 1318.7105 1371.3558 Red. masses -- 1.2655 1.9469 1.3132 Frc consts -- 1.2743 1.9947 1.4551 IR Inten -- 0.0002 6.0249 0.8590 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.06 -0.06 -0.05 -0.02 -0.03 0.01 0.00 0.00 0.00 3 6 0.06 -0.06 0.05 -0.02 0.03 0.01 0.00 0.00 0.00 4 1 0.00 -0.28 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 5 1 0.38 0.46 0.23 0.16 0.08 0.04 0.00 0.00 0.00 6 1 -0.38 0.46 -0.23 0.16 -0.08 0.04 0.00 0.00 0.00 7 1 0.00 -0.25 0.00 -0.01 0.00 -0.03 0.00 -0.03 0.00 8 8 0.01 0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 9 8 -0.01 0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.05 0.02 -0.10 -0.02 -0.01 -0.03 11 6 0.00 0.00 0.01 0.01 -0.12 0.08 -0.02 0.08 -0.06 12 6 0.00 0.00 -0.01 0.01 0.12 0.08 0.02 0.08 0.06 13 6 0.00 0.00 0.00 -0.05 -0.02 -0.10 0.02 -0.01 0.03 14 6 0.00 0.00 0.00 0.05 -0.05 0.05 0.02 -0.04 0.02 15 6 0.00 0.00 0.00 0.05 0.05 0.05 -0.02 -0.04 -0.02 16 1 0.00 0.00 0.00 0.02 0.02 -0.02 0.17 -0.01 0.28 17 1 0.01 -0.04 0.01 -0.09 0.42 -0.34 0.06 -0.36 0.27 18 1 -0.01 -0.04 -0.01 -0.09 -0.42 -0.34 -0.06 -0.36 -0.27 19 1 0.00 0.00 0.00 0.02 -0.02 -0.02 -0.17 -0.01 -0.28 20 1 -0.01 0.01 0.00 0.09 -0.14 0.09 -0.11 0.24 -0.09 21 1 0.01 0.01 0.00 0.09 0.14 0.09 0.11 0.24 0.09 22 1 -0.01 0.05 -0.03 -0.07 0.23 -0.17 0.08 -0.24 0.18 23 1 0.01 0.05 0.03 -0.07 -0.23 -0.17 -0.08 -0.24 -0.18 43 44 45 A A A Frequencies -- 1403.4387 1453.8216 1464.5498 Red. masses -- 1.5892 2.5662 1.3329 Frc consts -- 1.8442 3.1956 1.6844 IR Inten -- 2.7746 81.0494 4.2216 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.02 0.00 0.02 0.00 -0.12 0.00 2 6 0.00 0.00 0.00 0.07 0.21 0.01 -0.04 -0.03 -0.03 3 6 0.00 0.00 0.00 0.07 -0.21 0.01 0.04 -0.03 0.03 4 1 0.00 -0.04 0.00 -0.02 0.00 0.01 0.00 0.70 0.00 5 1 0.01 0.00 -0.01 -0.39 -0.15 -0.17 0.10 0.14 0.05 6 1 -0.01 0.00 0.01 -0.39 0.15 -0.17 -0.10 0.14 -0.05 7 1 0.00 -0.04 0.00 0.02 0.00 -0.01 0.00 0.64 0.00 8 8 0.00 0.00 0.00 -0.02 0.03 0.00 -0.04 0.02 -0.03 9 8 0.00 0.00 0.00 -0.02 -0.03 0.00 0.04 0.02 0.03 10 6 0.04 -0.04 0.09 0.02 0.05 0.08 0.00 0.00 0.00 11 6 -0.03 0.05 -0.09 0.01 -0.07 0.00 0.00 0.01 0.00 12 6 0.03 0.05 0.09 0.01 0.07 0.00 0.00 0.01 0.00 13 6 -0.04 -0.04 -0.09 0.02 -0.05 0.08 0.00 0.00 0.00 14 6 -0.01 0.06 0.00 -0.03 0.06 -0.03 0.00 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 -0.21 -0.05 -0.30 -0.04 0.03 -0.27 -0.01 0.00 0.00 17 1 0.01 -0.24 0.16 -0.07 0.20 -0.11 0.02 -0.05 0.00 18 1 -0.01 -0.24 -0.16 -0.07 -0.20 -0.11 -0.02 -0.05 0.00 19 1 0.21 -0.05 0.30 -0.04 -0.03 -0.27 0.01 0.00 0.00 20 1 0.20 -0.39 0.16 0.05 -0.07 0.00 0.00 -0.01 0.01 21 1 -0.20 -0.39 -0.16 0.05 0.07 0.00 0.00 -0.01 -0.01 22 1 0.07 -0.16 0.11 -0.02 0.24 -0.17 -0.02 -0.02 -0.01 23 1 -0.07 -0.16 -0.11 -0.02 -0.24 -0.17 0.02 -0.02 0.01 46 47 48 A A A Frequencies -- 1482.8111 1521.1452 1540.2820 Red. masses -- 1.9114 1.1015 1.2956 Frc consts -- 2.4762 1.5017 1.8110 IR Inten -- 17.0293 1.3328 6.2114 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 2 6 -0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.01 3 6 -0.01 0.07 0.00 0.00 0.00 0.00 -0.01 0.06 -0.01 4 1 0.01 0.00 0.00 0.00 -0.02 0.00 -0.09 0.00 -0.02 5 1 0.11 0.04 0.06 -0.01 -0.01 0.00 0.06 0.03 0.05 6 1 0.11 -0.04 0.06 0.01 -0.01 0.00 0.06 -0.03 0.05 7 1 0.00 0.00 0.01 0.00 -0.03 0.00 -0.01 0.00 -0.08 8 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 9 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 10 6 0.09 0.00 0.12 -0.01 -0.01 -0.01 0.02 0.02 0.02 11 6 -0.01 -0.03 -0.01 0.01 0.04 0.04 -0.01 -0.04 -0.05 12 6 -0.01 0.03 -0.01 -0.01 0.04 -0.04 -0.01 0.04 -0.05 13 6 0.09 0.00 0.12 0.01 -0.01 0.01 0.02 -0.02 0.02 14 6 -0.02 -0.11 -0.03 -0.02 0.01 -0.02 -0.02 0.06 -0.02 15 6 -0.02 0.11 -0.03 0.02 0.01 0.02 -0.02 -0.06 -0.02 16 1 -0.30 0.00 -0.41 0.02 -0.01 0.02 0.00 0.02 -0.03 17 1 -0.01 0.09 -0.17 0.23 -0.26 -0.37 -0.23 0.26 0.34 18 1 -0.01 -0.09 -0.17 -0.23 -0.26 0.37 -0.23 -0.26 0.34 19 1 -0.30 0.00 -0.41 -0.02 -0.01 -0.02 0.00 -0.02 -0.03 20 1 -0.20 0.23 -0.18 0.02 -0.06 0.01 0.03 -0.05 0.02 21 1 -0.20 -0.23 -0.18 -0.02 -0.06 -0.01 0.03 0.05 0.02 22 1 -0.06 0.05 -0.10 -0.36 -0.25 -0.21 0.35 0.26 0.18 23 1 -0.06 -0.05 -0.10 0.36 -0.25 0.21 0.35 -0.26 0.18 49 50 51 A A A Frequencies -- 1559.5847 1583.0503 1601.7093 Red. masses -- 2.9909 1.0960 3.6474 Frc consts -- 4.2862 1.6183 5.5132 IR Inten -- 8.0781 7.1260 1.9659 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.06 0.00 -0.06 0.00 0.00 0.00 2 6 0.00 -0.13 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 3 6 0.00 0.13 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 4 1 0.03 0.00 0.00 0.70 0.00 0.12 0.00 0.00 0.00 5 1 0.09 0.06 0.14 0.00 0.00 0.01 -0.02 0.00 0.01 6 1 0.09 -0.06 0.14 0.00 0.00 0.01 0.02 0.00 -0.01 7 1 0.00 0.00 0.04 0.09 0.00 0.68 0.00 0.00 0.00 8 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 9 8 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 10 6 0.05 0.08 0.06 0.00 0.00 0.00 0.14 0.08 0.17 11 6 0.01 -0.01 0.03 0.00 -0.01 0.00 -0.02 0.00 -0.03 12 6 0.01 0.01 0.03 0.00 0.01 0.00 0.02 0.00 0.03 13 6 0.05 -0.08 0.06 0.00 0.00 0.00 -0.14 0.08 -0.17 14 6 -0.07 0.22 -0.05 0.00 0.00 0.00 0.16 -0.12 0.16 15 6 -0.07 -0.22 -0.05 0.00 0.00 0.00 -0.16 -0.12 -0.16 16 1 0.06 0.09 0.02 0.00 0.00 0.00 -0.14 0.10 -0.25 17 1 0.14 -0.07 -0.37 -0.03 0.04 0.03 0.04 -0.01 -0.23 18 1 0.14 0.07 -0.37 -0.03 -0.04 0.03 -0.04 -0.01 0.23 19 1 0.06 -0.09 0.02 0.00 0.00 0.00 0.14 0.10 0.25 20 1 0.15 -0.21 0.10 0.00 0.00 0.00 -0.09 0.45 -0.04 21 1 0.15 0.21 0.10 0.00 0.00 0.00 0.09 0.45 0.04 22 1 -0.28 -0.08 -0.22 0.04 0.03 0.03 -0.11 -0.06 -0.09 23 1 -0.28 0.08 -0.22 0.04 -0.03 0.03 0.11 -0.07 0.09 52 53 54 A A A Frequencies -- 3017.4186 3020.9081 3036.3417 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6743 5.8096 IR Inten -- 20.5765 106.6778 72.4726 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.00 -0.06 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 -0.19 0.00 0.82 -0.01 0.00 0.05 5 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.52 0.00 -0.11 0.01 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.03 0.02 0.04 0.00 0.00 0.00 0.02 -0.02 -0.04 12 6 0.03 0.02 -0.04 0.00 0.00 0.00 0.02 0.02 -0.04 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 17 1 -0.12 -0.04 -0.02 -0.04 -0.01 -0.01 0.19 0.07 0.04 18 1 0.12 -0.04 0.02 -0.04 0.01 -0.01 0.19 -0.07 0.04 19 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.46 -0.22 -0.47 0.02 -0.01 -0.01 -0.45 0.21 0.45 23 1 -0.46 -0.22 0.47 0.02 0.01 -0.01 -0.45 -0.21 0.45 55 56 57 A A A Frequencies -- 3061.2000 3069.1173 3087.3862 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1577 6.0495 6.1418 IR Inten -- 86.4985 7.6580 35.9216 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.06 0.00 0.00 0.00 0.01 0.00 -0.01 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 1 0.09 0.00 -0.50 0.00 0.00 0.00 -0.02 0.00 0.09 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.84 0.00 -0.15 0.00 0.00 0.00 -0.05 0.00 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.06 -0.02 -0.01 -0.06 -0.02 0.00 12 6 0.00 0.00 0.00 0.06 -0.02 0.01 -0.06 0.02 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 17 1 0.06 0.02 0.02 0.62 0.25 0.18 0.60 0.24 0.18 18 1 0.06 -0.02 0.02 -0.62 0.25 -0.18 0.60 -0.24 0.18 19 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 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 0.07 -0.04 -0.08 0.12 -0.07 -0.14 23 1 0.00 0.00 0.00 -0.07 -0.04 0.08 0.12 0.07 -0.14 58 59 60 A A A Frequencies -- 3153.4888 3159.2499 3171.8833 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4743 IR Inten -- 4.9208 5.7969 49.5595 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.04 0.00 -0.01 -0.05 0.00 0.01 0.04 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.01 -0.04 0.00 -0.01 0.05 0.00 -0.01 0.04 0.00 14 6 0.02 0.02 0.03 -0.01 -0.01 -0.02 0.02 0.02 0.03 15 6 -0.02 0.02 -0.03 -0.01 0.01 -0.02 -0.02 0.02 -0.03 16 1 0.05 0.50 -0.04 0.07 0.63 -0.06 -0.05 -0.49 0.04 17 1 0.02 0.01 0.01 0.03 0.01 0.01 -0.01 0.00 -0.01 18 1 -0.02 0.01 -0.01 0.03 -0.01 0.01 0.01 0.00 0.01 19 1 -0.05 0.50 0.04 0.07 -0.63 -0.06 0.05 -0.49 -0.04 20 1 -0.25 -0.25 -0.35 0.15 0.15 0.21 -0.25 -0.25 -0.36 21 1 0.25 -0.25 0.35 0.15 -0.15 0.21 0.25 -0.25 0.36 22 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 23 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 61 62 63 A A A Frequencies -- 3185.8076 3290.9024 3307.6412 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9544 7.0985 IR Inten -- 30.7691 0.0858 1.5883 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.02 0.04 -0.05 -0.02 0.04 -0.05 3 6 0.00 0.00 0.00 0.02 0.04 0.05 -0.02 -0.04 -0.05 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 0.00 0.00 0.00 0.18 -0.43 0.53 0.18 -0.43 0.53 6 1 0.00 0.00 0.00 -0.18 -0.43 -0.53 0.18 0.43 0.53 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.03 -0.03 -0.04 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 -0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.857801782.030261902.36463 X 0.99987 0.00000 0.01599 Y 0.00000 1.00000 -0.00002 Z -0.01599 0.00002 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91007 1.01274 0.94868 1 imaginary frequencies ignored. Zero-point vibrational energy 509189.0 (Joules/Mol) 121.69909 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.75 177.39 194.43 248.99 287.88 (Kelvin) 351.43 400.51 531.86 730.65 776.19 853.07 856.99 1017.78 1072.97 1126.41 1168.28 1201.27 1208.83 1231.08 1260.11 1330.58 1364.93 1383.92 1384.81 1448.95 1456.18 1470.77 1515.94 1541.13 1575.90 1599.13 1666.38 1704.29 1704.64 1735.44 1738.21 1778.76 1868.82 1880.88 1897.33 1973.07 2019.23 2091.72 2107.16 2133.43 2188.59 2216.12 2243.89 2277.65 2304.50 4341.39 4346.41 4368.61 4404.38 4415.77 4442.05 4537.16 4545.45 4563.63 4583.66 4734.87 4758.95 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= 0.159505 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= -500.329164 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.548 36.599 94.078 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 23.559 Vibration 1 0.604 1.950 3.483 Vibration 2 0.610 1.930 3.048 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 0.429510D-73 -73.367026 -168.933821 Total V=0 0.690118D+16 15.838923 36.470468 Vib (Bot) 0.909411D-87 -87.041240 -200.419861 Vib (Bot) 1 0.208367D+01 0.318829 0.734131 Vib (Bot) 2 0.165622D+01 0.219118 0.504537 Vib (Bot) 3 0.150660D+01 0.177997 0.409854 Vib (Bot) 4 0.116335D+01 0.065709 0.151301 Vib (Bot) 5 0.996506D+00 -0.001520 -0.003500 Vib (Bot) 6 0.801196D+00 -0.096261 -0.221649 Vib (Bot) 7 0.691263D+00 -0.160357 -0.369235 Vib (Bot) 8 0.492620D+00 -0.307488 -0.708017 Vib (Bot) 9 0.321385D+00 -0.492975 -1.135116 Vib (Bot) 10 0.293826D+00 -0.531909 -1.224766 Vib (Bot) 11 0.253672D+00 -0.595727 -1.371712 Vib (Bot) 12 0.251811D+00 -0.598925 -1.379077 Vib (V=0) 0.146120D+03 2.164710 4.984428 Vib (V=0) 1 0.264282D+01 0.422068 0.971847 Vib (V=0) 2 0.223005D+01 0.348314 0.802023 Vib (V=0) 3 0.208740D+01 0.319606 0.735919 Vib (V=0) 4 0.176625D+01 0.247051 0.568856 Vib (V=0) 5 0.161491D+01 0.208148 0.479279 Vib (V=0) 6 0.144441D+01 0.159691 0.367703 Vib (V=0) 7 0.135314D+01 0.131342 0.302426 Vib (V=0) 8 0.120191D+01 0.079871 0.183910 Vib (V=0) 9 0.109438D+01 0.039168 0.090188 Vib (V=0) 10 0.107994D+01 0.033401 0.076908 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 0.640670D+06 5.806634 13.370269 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001804 0.000000546 -0.000000715 2 6 0.000005885 -0.000002625 -0.000000302 3 6 -0.000000212 0.000002181 -0.000000866 4 1 0.000000939 0.000000263 -0.000001806 5 1 0.000000629 -0.000000384 -0.000000364 6 1 0.000001203 -0.000000175 0.000000848 7 1 0.000000409 0.000000410 -0.000000180 8 8 -0.000001259 0.000001937 0.000000905 9 8 -0.000002496 -0.000001413 -0.000000079 10 6 -0.000002442 0.000000594 0.000000026 11 6 0.000000214 0.000000037 0.000002981 12 6 0.000000063 0.000000952 -0.000000081 13 6 0.000001638 -0.000003556 -0.000000880 14 6 -0.000002312 0.000001380 0.000003566 15 6 0.000002094 -0.000000064 0.000000347 16 1 0.000000793 -0.000000058 -0.000001394 17 1 -0.000000193 -0.000001131 -0.000001682 18 1 -0.000000729 0.000001013 0.000001429 19 1 -0.000000815 -0.000000235 -0.000001801 20 1 -0.000000889 -0.000000158 -0.000000769 21 1 -0.000000616 0.000000261 -0.000000403 22 1 -0.000000649 -0.000000316 0.000000990 23 1 0.000000550 0.000000542 0.000000232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005885 RMS 0.000001466 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003403 RMS 0.000000662 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03190 0.00087 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01688 0.01857 0.02067 0.02137 0.02234 Eigenvalues --- 0.02574 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04650 0.04939 Eigenvalues --- 0.05186 0.05246 0.05743 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11253 Eigenvalues --- 0.11861 0.12445 0.12617 0.15481 0.16307 Eigenvalues --- 0.18370 0.18745 0.23372 0.24269 0.26917 Eigenvalues --- 0.27588 0.29672 0.30155 0.30786 0.32286 Eigenvalues --- 0.32448 0.32888 0.34622 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38193 0.38370 Eigenvalues --- 0.41332 0.41741 0.43946 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D16 D23 1 0.56540 0.56536 0.16959 -0.16958 -0.14496 D35 D15 D19 R5 D61 1 0.14495 0.11839 -0.11837 -0.11436 0.11054 Angle between quadratic step and forces= 75.03 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006725 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R2 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R3 2.69180 0.00000 0.00000 0.00000 0.00000 2.69179 R4 2.69179 0.00000 0.00000 0.00001 0.00001 2.69179 R5 2.62524 0.00000 0.00000 0.00000 0.00000 2.62525 R6 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R7 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R8 4.37575 0.00000 0.00000 0.00015 0.00015 4.37589 R9 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R10 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R11 4.37601 0.00000 0.00000 -0.00011 -0.00011 4.37590 R12 4.44153 0.00000 0.00000 -0.00037 -0.00037 4.44116 R13 4.44128 0.00000 0.00000 -0.00012 -0.00012 4.44116 R14 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R15 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62029 R16 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R17 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R18 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R19 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R20 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R21 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R22 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R23 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62029 R24 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R25 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R26 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R27 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 A1 1.92091 0.00000 0.00000 0.00001 0.00001 1.92092 A2 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A3 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A4 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A5 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A6 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A7 2.21851 0.00000 0.00000 0.00002 0.00002 2.21853 A8 1.90228 0.00000 0.00000 -0.00001 -0.00001 1.90228 A9 1.86431 0.00000 0.00000 -0.00002 -0.00002 1.86430 A10 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A11 1.54418 0.00000 0.00000 -0.00005 -0.00005 1.54414 A12 1.86552 0.00000 0.00000 0.00006 0.00006 1.86557 A13 2.21854 0.00000 0.00000 0.00000 0.00000 2.21853 A14 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A15 1.86428 0.00000 0.00000 0.00001 0.00001 1.86429 A16 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A17 1.54416 0.00000 0.00000 -0.00002 -0.00002 1.54413 A18 1.86554 0.00000 0.00000 0.00003 0.00003 1.86557 A19 1.82387 0.00000 0.00000 0.00011 0.00011 1.82398 A20 1.82378 0.00000 0.00000 0.00020 0.00020 1.82398 A21 1.05545 0.00000 0.00000 0.00008 0.00008 1.05553 A22 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A23 1.86546 0.00000 0.00000 -0.00001 -0.00001 1.86544 A24 1.63582 0.00000 0.00000 -0.00003 -0.00003 1.63579 A25 1.72738 0.00000 0.00000 -0.00004 -0.00004 1.72734 A26 1.73923 0.00000 0.00000 0.00001 0.00001 1.73924 A27 2.09875 0.00000 0.00000 0.00003 0.00003 2.09878 A28 2.01642 0.00000 0.00000 0.00001 0.00001 2.01644 A29 2.08082 0.00000 0.00000 -0.00001 -0.00001 2.08081 A30 1.96752 0.00000 0.00000 -0.00001 -0.00001 1.96752 A31 1.91102 0.00000 0.00000 -0.00002 -0.00002 1.91100 A32 1.87945 0.00000 0.00000 0.00002 0.00002 1.87947 A33 1.94891 0.00000 0.00000 0.00001 0.00001 1.94893 A34 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A35 1.84428 0.00000 0.00000 0.00000 0.00000 1.84427 A36 1.96751 0.00000 0.00000 0.00000 0.00000 1.96752 A37 1.94892 0.00000 0.00000 0.00000 0.00000 1.94893 A38 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A39 1.91098 0.00000 0.00000 0.00002 0.00002 1.91100 A40 1.87949 0.00000 0.00000 -0.00002 -0.00002 1.87947 A41 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A42 1.63570 0.00000 0.00000 0.00008 0.00008 1.63578 A43 1.72734 0.00000 0.00000 -0.00001 -0.00001 1.72734 A44 1.73930 0.00000 0.00000 -0.00007 -0.00007 1.73924 A45 2.09879 0.00000 0.00000 -0.00001 -0.00001 2.09878 A46 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A47 2.08082 0.00000 0.00000 0.00000 0.00000 2.08081 A48 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A49 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A50 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A51 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A52 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A53 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A54 2.15568 0.00000 0.00000 0.00000 0.00000 2.15568 A55 2.15581 0.00000 0.00000 -0.00013 -0.00013 2.15568 D1 2.59459 0.00000 0.00000 -0.00007 -0.00007 2.59452 D2 -2.59458 0.00000 0.00000 0.00006 0.00006 -2.59452 D3 -1.57640 0.00000 0.00000 -0.00006 -0.00006 -1.57646 D4 -0.48238 0.00000 0.00000 0.00007 0.00007 -0.48232 D5 0.48239 0.00000 0.00000 -0.00007 -0.00007 0.48232 D6 1.57640 0.00000 0.00000 0.00006 0.00006 1.57646 D7 1.92741 0.00000 0.00000 -0.00021 -0.00021 1.92720 D8 -2.24072 0.00000 0.00000 -0.00020 -0.00020 -2.24092 D9 -0.15819 0.00000 0.00000 -0.00020 -0.00020 -0.15839 D10 -1.92741 0.00000 0.00000 0.00021 0.00021 -1.92720 D11 2.24072 0.00000 0.00000 0.00020 0.00020 2.24092 D12 0.15819 0.00000 0.00000 0.00020 0.00020 0.15839 D13 -0.00004 0.00000 0.00000 0.00003 0.00003 0.00000 D14 2.50763 0.00000 0.00000 0.00001 0.00001 2.50764 D15 -1.76584 0.00000 0.00000 0.00006 0.00006 -1.76578 D16 -2.50766 0.00000 0.00000 0.00002 0.00002 -2.50765 D17 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D18 2.00972 0.00000 0.00000 0.00004 0.00004 2.00976 D19 1.76582 0.00000 0.00000 -0.00004 -0.00004 1.76578 D20 -2.00970 0.00000 0.00000 -0.00006 -0.00006 -2.00976 D21 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D22 -0.09881 0.00000 0.00000 -0.00012 -0.00012 -0.09893 D23 -2.69566 0.00000 0.00000 -0.00014 -0.00014 -2.69580 D24 1.91012 0.00000 0.00000 -0.00011 -0.00011 1.91001 D25 1.13272 0.00000 0.00000 0.00002 0.00002 1.13274 D26 -0.98652 0.00000 0.00000 0.00001 0.00001 -0.98652 D27 -3.11379 0.00000 0.00000 0.00003 0.00003 -3.11376 D28 -2.90773 0.00000 0.00000 0.00002 0.00002 -2.90771 D29 1.25621 0.00000 0.00000 0.00001 0.00001 1.25621 D30 -0.87106 0.00000 0.00000 0.00003 0.00003 -0.87103 D31 -0.90155 0.00000 0.00000 0.00001 0.00001 -0.90154 D32 -3.02080 0.00000 0.00000 0.00000 0.00000 -3.02080 D33 1.13512 0.00000 0.00000 0.00002 0.00002 1.13514 D34 0.09880 0.00000 0.00000 0.00013 0.00013 0.09893 D35 2.69569 0.00000 0.00000 0.00011 0.00011 2.69580 D36 -1.91010 0.00000 0.00000 0.00009 0.00009 -1.91001 D37 -1.13277 0.00000 0.00000 0.00003 0.00003 -1.13274 D38 0.98648 0.00000 0.00000 0.00003 0.00003 0.98652 D39 3.11375 0.00000 0.00000 0.00001 0.00001 3.11376 D40 2.90767 0.00000 0.00000 0.00004 0.00004 2.90771 D41 -1.25626 0.00000 0.00000 0.00004 0.00004 -1.25622 D42 0.87100 0.00000 0.00000 0.00002 0.00002 0.87103 D43 0.90149 0.00000 0.00000 0.00006 0.00006 0.90154 D44 3.02074 0.00000 0.00000 0.00006 0.00006 3.02080 D45 -1.13518 0.00000 0.00000 0.00004 0.00004 -1.13514 D46 1.26756 0.00000 0.00000 0.00021 0.00021 1.26777 D47 -0.45445 0.00000 0.00000 0.00002 0.00002 -0.45443 D48 -1.26784 0.00000 0.00000 0.00007 0.00007 -1.26777 D49 0.45433 0.00000 0.00000 0.00010 0.00010 0.45443 D50 -1.22212 0.00000 0.00000 -0.00006 -0.00006 -1.22219 D51 0.95871 0.00000 0.00000 -0.00007 -0.00007 0.95864 D52 2.95589 0.00000 0.00000 -0.00007 -0.00007 2.95582 D53 0.56934 0.00000 0.00000 -0.00013 -0.00013 0.56921 D54 2.75017 0.00000 0.00000 -0.00013 -0.00013 2.75004 D55 -1.53584 0.00000 0.00000 -0.00014 -0.00014 -1.53597 D56 -3.01195 0.00000 0.00000 -0.00006 -0.00006 -3.01200 D57 -0.83111 0.00000 0.00000 -0.00006 -0.00006 -0.83118 D58 1.16607 0.00000 0.00000 -0.00007 -0.00007 1.16600 D59 1.13886 0.00000 0.00000 -0.00002 -0.00002 1.13883 D60 -1.75995 0.00000 0.00000 0.00002 0.00002 -1.75993 D61 -0.60096 0.00000 0.00000 0.00003 0.00003 -0.60093 D62 2.78342 0.00000 0.00000 0.00008 0.00008 2.78350 D63 2.99634 0.00000 0.00000 -0.00005 -0.00005 2.99630 D64 0.09754 0.00000 0.00000 0.00000 0.00000 0.09754 D65 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D66 2.15980 0.00000 0.00000 0.00018 0.00018 2.15999 D67 -2.08937 0.00000 0.00000 0.00018 0.00018 -2.08919 D68 -2.16018 0.00000 0.00000 0.00018 0.00018 -2.15999 D69 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D70 2.03380 0.00000 0.00000 0.00021 0.00021 2.03401 D71 2.08900 0.00000 0.00000 0.00018 0.00018 2.08918 D72 -2.03422 0.00000 0.00000 0.00021 0.00021 -2.03401 D73 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D74 -1.77115 0.00000 0.00000 -0.00009 -0.00009 -1.77124 D75 0.42043 0.00000 0.00000 -0.00011 -0.00011 0.42032 D76 2.49234 0.00000 0.00000 -0.00010 -0.00010 2.49224 D77 1.22227 0.00000 0.00000 -0.00008 -0.00008 1.22219 D78 -0.56909 0.00000 0.00000 -0.00012 -0.00012 -0.56921 D79 3.01211 0.00000 0.00000 -0.00011 -0.00011 3.01200 D80 -0.95854 0.00000 0.00000 -0.00010 -0.00010 -0.95864 D81 -2.74989 0.00000 0.00000 -0.00014 -0.00014 -2.75003 D82 0.83130 0.00000 0.00000 -0.00013 -0.00013 0.83118 D83 -2.95572 0.00000 0.00000 -0.00010 -0.00010 -2.95582 D84 1.53611 0.00000 0.00000 -0.00014 -0.00014 1.53598 D85 -1.16587 0.00000 0.00000 -0.00013 -0.00013 -1.16600 D86 -0.42015 0.00000 0.00000 -0.00017 -0.00017 -0.42031 D87 1.77139 0.00000 0.00000 -0.00015 -0.00015 1.77124 D88 -2.49207 0.00000 0.00000 -0.00017 -0.00017 -2.49223 D89 -1.13877 0.00000 0.00000 -0.00006 -0.00006 -1.13883 D90 1.76005 0.00000 0.00000 -0.00012 -0.00012 1.75993 D91 0.60090 0.00000 0.00000 0.00003 0.00003 0.60092 D92 -2.78347 0.00000 0.00000 -0.00003 -0.00003 -2.78350 D93 -2.99632 0.00000 0.00000 0.00002 0.00002 -2.99630 D94 -0.09750 0.00000 0.00000 -0.00004 -0.00004 -0.09754 D95 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D96 2.90005 0.00000 0.00000 -0.00003 -0.00003 2.90002 D97 -2.90009 0.00000 0.00000 0.00007 0.00007 -2.90002 D98 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000325 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy=-1.359392D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0987 -DE/DX = 0.0 ! ! R2 R(1,7) 1.098 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4244 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4244 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3892 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0773 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3929 -DE/DX = 0.0 ! ! R8 R(2,10) 2.3155 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0773 -DE/DX = 0.0 ! ! R10 R(3,8) 1.3929 -DE/DX = 0.0 ! ! R11 R(3,13) 2.3157 -DE/DX = 0.0 ! ! R12 R(4,17) 2.3504 -DE/DX = 0.0 ! ! R13 R(4,18) 2.3502 -DE/DX = 0.0 ! ! R14 R(10,11) 1.5151 -DE/DX = 0.0 ! ! R15 R(10,15) 1.3866 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0891 -DE/DX = 0.0 ! ! R17 R(11,12) 1.5582 -DE/DX = 0.0 ! ! R18 R(11,17) 1.0955 -DE/DX = 0.0 ! ! R19 R(11,22) 1.0989 -DE/DX = 0.0 ! ! R20 R(12,13) 1.5151 -DE/DX = 0.0 ! ! R21 R(12,18) 1.0955 -DE/DX = 0.0 ! ! R22 R(12,23) 1.0989 -DE/DX = 0.0 ! ! R23 R(13,14) 1.3866 -DE/DX = 0.0 ! ! R24 R(13,19) 1.0891 -DE/DX = 0.0 ! ! R25 R(14,15) 1.4078 -DE/DX = 0.0 ! ! R26 R(14,20) 1.0883 -DE/DX = 0.0 ! ! R27 R(15,21) 1.0883 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.0601 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.887 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.887 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.7872 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.7873 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.3907 -DE/DX = 0.0 ! ! A7 A(3,2,5) 127.1115 -DE/DX = 0.0 ! ! A8 A(3,2,9) 108.9929 -DE/DX = 0.0 ! ! A9 A(3,2,10) 106.8172 -DE/DX = 0.0 ! ! A10 A(5,2,9) 114.2777 -DE/DX = 0.0 ! ! A11 A(5,2,10) 88.4751 -DE/DX = 0.0 ! ! A12 A(9,2,10) 106.8862 -DE/DX = 0.0 ! ! A13 A(2,3,6) 127.1128 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.9924 -DE/DX = 0.0 ! ! A15 A(2,3,13) 106.8154 -DE/DX = 0.0 ! ! A16 A(6,3,8) 114.2782 -DE/DX = 0.0 ! ! A17 A(6,3,13) 88.4737 -DE/DX = 0.0 ! ! A18 A(8,3,13) 106.8876 -DE/DX = 0.0 ! ! A19 A(1,4,17) 104.5003 -DE/DX = 0.0 ! ! A20 A(1,4,18) 104.4949 -DE/DX = 0.0 ! ! A21 A(17,4,18) 60.4731 -DE/DX = 0.0 ! ! A22 A(1,8,3) 106.8829 -DE/DX = 0.0 ! ! A23 A(1,9,2) 106.8827 -DE/DX = 0.0 ! ! A24 A(2,10,11) 93.7253 -DE/DX = 0.0 ! ! A25 A(2,10,15) 98.9716 -DE/DX = 0.0 ! ! A26 A(2,10,16) 99.6506 -DE/DX = 0.0 ! ! A27 A(11,10,15) 120.2494 -DE/DX = 0.0 ! ! A28 A(11,10,16) 115.5326 -DE/DX = 0.0 ! ! A29 A(15,10,16) 119.2225 -DE/DX = 0.0 ! ! A30 A(10,11,12) 112.7309 -DE/DX = 0.0 ! ! A31 A(10,11,17) 109.4934 -DE/DX = 0.0 ! ! A32 A(10,11,22) 107.6843 -DE/DX = 0.0 ! ! A33 A(12,11,17) 111.6645 -DE/DX = 0.0 ! ! A34 A(12,11,22) 109.2791 -DE/DX = 0.0 ! ! A35 A(17,11,22) 105.6693 -DE/DX = 0.0 ! ! A36 A(11,12,13) 112.7303 -DE/DX = 0.0 ! ! A37 A(11,12,18) 111.6651 -DE/DX = 0.0 ! ! A38 A(11,12,23) 109.2794 -DE/DX = 0.0 ! ! A39 A(13,12,18) 109.491 -DE/DX = 0.0 ! ! A40 A(13,12,23) 107.6867 -DE/DX = 0.0 ! ! A41 A(18,12,23) 105.6691 -DE/DX = 0.0 ! ! A42 A(3,13,12) 93.7186 -DE/DX = 0.0 ! ! A43 A(3,13,14) 98.9694 -DE/DX = 0.0 ! ! A44 A(3,13,19) 99.6548 -DE/DX = 0.0 ! ! A45 A(12,13,14) 120.2519 -DE/DX = 0.0 ! ! A46 A(12,13,19) 115.5328 -DE/DX = 0.0 ! ! A47 A(14,13,19) 119.2219 -DE/DX = 0.0 ! ! A48 A(13,14,15) 118.4542 -DE/DX = 0.0 ! ! A49 A(13,14,20) 120.2857 -DE/DX = 0.0 ! ! A50 A(15,14,20) 119.7792 -DE/DX = 0.0 ! ! A51 A(10,15,14) 118.4537 -DE/DX = 0.0 ! ! A52 A(10,15,21) 120.2862 -DE/DX = 0.0 ! ! A53 A(14,15,21) 119.7792 -DE/DX = 0.0 ! ! A54 A(4,17,11) 123.5111 -DE/DX = 0.0 ! ! A55 A(4,18,12) 123.5188 -DE/DX = 0.0 ! ! D1 D(7,1,4,17) 148.659 -DE/DX = 0.0 ! ! D2 D(7,1,4,18) -148.6587 -DE/DX = 0.0 ! ! D3 D(8,1,4,17) -90.3209 -DE/DX = 0.0 ! ! D4 D(8,1,4,18) -27.6386 -DE/DX = 0.0 ! ! D5 D(9,1,4,17) 27.6389 -DE/DX = 0.0 ! ! D6 D(9,1,4,18) 90.3212 -DE/DX = 0.0 ! ! D7 D(4,1,8,3) 110.4324 -DE/DX = 0.0 ! ! D8 D(7,1,8,3) -128.3836 -DE/DX = 0.0 ! ! D9 D(9,1,8,3) -9.0637 -DE/DX = 0.0 ! ! D10 D(4,1,9,2) -110.4322 -DE/DX = 0.0 ! ! D11 D(7,1,9,2) 128.3837 -DE/DX = 0.0 ! ! D12 D(8,1,9,2) 9.0639 -DE/DX = 0.0 ! ! D13 D(5,2,3,6) -0.0021 -DE/DX = 0.0 ! ! D14 D(5,2,3,8) 143.6768 -DE/DX = 0.0 ! ! D15 D(5,2,3,13) -101.1752 -DE/DX = 0.0 ! ! D16 D(9,2,3,6) -143.6786 -DE/DX = 0.0 ! ! D17 D(9,2,3,8) 0.0003 -DE/DX = 0.0 ! ! D18 D(9,2,3,13) 115.1482 -DE/DX = 0.0 ! ! D19 D(10,2,3,6) 101.1739 -DE/DX = 0.0 ! ! D20 D(10,2,3,8) -115.1473 -DE/DX = 0.0 ! ! D21 D(10,2,3,13) 0.0007 -DE/DX = 0.0 ! ! D22 D(3,2,9,1) -5.6612 -DE/DX = 0.0 ! ! D23 D(5,2,9,1) -154.4497 -DE/DX = 0.0 ! ! D24 D(10,2,9,1) 109.4418 -DE/DX = 0.0 ! ! D25 D(3,2,10,11) 64.9001 -DE/DX = 0.0 ! ! D26 D(3,2,10,15) -56.5237 -DE/DX = 0.0 ! ! D27 D(3,2,10,16) -178.4069 -DE/DX = 0.0 ! ! D28 D(5,2,10,11) -166.6008 -DE/DX = 0.0 ! ! D29 D(5,2,10,15) 71.9754 -DE/DX = 0.0 ! ! D30 D(5,2,10,16) -49.9078 -DE/DX = 0.0 ! ! D31 D(9,2,10,11) -51.6552 -DE/DX = 0.0 ! ! D32 D(9,2,10,15) -173.079 -DE/DX = 0.0 ! ! D33 D(9,2,10,16) 65.0378 -DE/DX = 0.0 ! ! D34 D(2,3,8,1) 5.6608 -DE/DX = 0.0 ! ! D35 D(6,3,8,1) 154.4516 -DE/DX = 0.0 ! ! D36 D(13,3,8,1) -109.4406 -DE/DX = 0.0 ! ! D37 D(2,3,13,12) -64.9031 -DE/DX = 0.0 ! ! D38 D(2,3,13,14) 56.5213 -DE/DX = 0.0 ! ! D39 D(2,3,13,19) 178.4046 -DE/DX = 0.0 ! ! D40 D(6,3,13,12) 166.5972 -DE/DX = 0.0 ! ! D41 D(6,3,13,14) -71.9784 -DE/DX = 0.0 ! ! D42 D(6,3,13,19) 49.9049 -DE/DX = 0.0 ! ! D43 D(8,3,13,12) 51.6514 -DE/DX = 0.0 ! ! D44 D(8,3,13,14) 173.0758 -DE/DX = 0.0 ! ! D45 D(8,3,13,19) -65.0409 -DE/DX = 0.0 ! ! D46 D(1,4,17,11) 72.626 -DE/DX = 0.0 ! ! D47 D(18,4,17,11) -26.0378 -DE/DX = 0.0 ! ! D48 D(1,4,18,12) -72.6419 -DE/DX = 0.0 ! ! D49 D(17,4,18,12) 26.031 -DE/DX = 0.0 ! ! D50 D(2,10,11,12) -70.0226 -DE/DX = 0.0 ! ! D51 D(2,10,11,17) 54.9299 -DE/DX = 0.0 ! ! D52 D(2,10,11,22) 169.36 -DE/DX = 0.0 ! ! D53 D(15,10,11,12) 32.6205 -DE/DX = 0.0 ! ! D54 D(15,10,11,17) 157.573 -DE/DX = 0.0 ! ! D55 D(15,10,11,22) -87.9969 -DE/DX = 0.0 ! ! D56 D(16,10,11,12) -172.5718 -DE/DX = 0.0 ! ! D57 D(16,10,11,17) -47.6193 -DE/DX = 0.0 ! ! D58 D(16,10,11,22) 66.8108 -DE/DX = 0.0 ! ! D59 D(2,10,15,14) 65.2516 -DE/DX = 0.0 ! ! D60 D(2,10,15,21) -100.8375 -DE/DX = 0.0 ! ! D61 D(11,10,15,14) -34.4324 -DE/DX = 0.0 ! ! D62 D(11,10,15,21) 159.4784 -DE/DX = 0.0 ! ! D63 D(16,10,15,14) 171.6778 -DE/DX = 0.0 ! ! D64 D(16,10,15,21) 5.5887 -DE/DX = 0.0 ! ! D65 D(10,11,12,13) -0.0091 -DE/DX = 0.0 ! ! D66 D(10,11,12,18) 123.7477 -DE/DX = 0.0 ! ! D67 D(10,11,12,23) -119.712 -DE/DX = 0.0 ! ! D68 D(17,11,12,13) -123.7691 -DE/DX = 0.0 ! ! D69 D(17,11,12,18) -0.0123 -DE/DX = 0.0 ! ! D70 D(17,11,12,23) 116.528 -DE/DX = 0.0 ! ! D71 D(22,11,12,13) 119.6909 -DE/DX = 0.0 ! ! D72 D(22,11,12,18) -116.5523 -DE/DX = 0.0 ! ! D73 D(22,11,12,23) -0.012 -DE/DX = 0.0 ! ! D74 D(10,11,17,4) -101.4794 -DE/DX = 0.0 ! ! D75 D(12,11,17,4) 24.0886 -DE/DX = 0.0 ! ! D76 D(22,11,17,4) 142.8004 -DE/DX = 0.0 ! ! D77 D(11,12,13,3) 70.0308 -DE/DX = 0.0 ! ! D78 D(11,12,13,14) -32.6062 -DE/DX = 0.0 ! ! D79 D(11,12,13,19) 172.5814 -DE/DX = 0.0 ! ! D80 D(18,12,13,3) -54.9203 -DE/DX = 0.0 ! ! D81 D(18,12,13,14) -157.5573 -DE/DX = 0.0 ! ! D82 D(18,12,13,19) 47.6303 -DE/DX = 0.0 ! ! D83 D(23,12,13,3) -169.3502 -DE/DX = 0.0 ! ! D84 D(23,12,13,14) 88.0129 -DE/DX = 0.0 ! ! D85 D(23,12,13,19) -66.7996 -DE/DX = 0.0 ! ! D86 D(11,12,18,4) -24.0725 -DE/DX = 0.0 ! ! D87 D(13,12,18,4) 101.4934 -DE/DX = 0.0 ! ! D88 D(23,12,18,4) -142.7849 -DE/DX = 0.0 ! ! D89 D(3,13,14,15) -65.2466 -DE/DX = 0.0 ! ! D90 D(3,13,14,20) 100.8434 -DE/DX = 0.0 ! ! D91 D(12,13,14,15) 34.4288 -DE/DX = 0.0 ! ! D92 D(12,13,14,20) -159.4812 -DE/DX = 0.0 ! ! D93 D(19,13,14,15) -171.6762 -DE/DX = 0.0 ! ! D94 D(19,13,14,20) -5.5863 -DE/DX = 0.0 ! ! D95 D(13,14,15,10) -0.0007 -DE/DX = 0.0 ! ! D96 D(13,14,15,21) 166.1609 -DE/DX = 0.0 ! ! D97 D(20,14,15,10) -166.1629 -DE/DX = 0.0 ! ! 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WHAT I AM DOING WHEN I DON'T KNOW WHAT I AM DOING. -- WERNER VON BRAUN Job cpu time: 0 days 0 hours 9 minutes 46.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 19 15:20:21 2017.