Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 18348. 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 05-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Dioxole_EndoTS_B3LYP. chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 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=1,25=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=2,8=2,9=2,10=2,28=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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------- SJ1815_DioxoleTS_Endo_B3LYP --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -5.51084 0.51084 0. C -5.79882 1.17143 -1.18051 C -5.79869 -1.56054 -1.18036 C -5.51064 -0.89981 0.00006 H -5.0702 1.05073 0.83334 H -5.66057 2.24981 -1.22842 H -5.66023 -2.63889 -1.22828 H -5.06984 -1.43953 0.83342 C -6.77969 0.5839 -2.17348 H -6.58171 0.97672 -3.17896 H -7.7833 0.94502 -1.91352 C -6.77994 -0.97321 -2.17305 H -6.58277 -1.36667 -3.17843 H -7.78349 -1.33384 -1.91218 C -3.94311 -0.88641 -2.35552 C -3.94308 0.49749 -2.35535 C -2.10968 -0.19466 -1.25878 H -4.25106 -1.5379 -3.1612 H -4.25091 1.14911 -3.16097 H -1.20109 -0.1946 -1.88724 H -1.84156 -0.19478 -0.19833 O -2.90009 -1.33868 -1.55082 O -2.90009 0.94951 -1.55051 Add virtual bond connecting atoms C15 and C3 Dist= 4.34D+00. Add virtual bond connecting atoms C16 and C2 Dist= 4.34D+00. Add virtual bond connecting atoms H18 and H13 Dist= 4.42D+00. Add virtual bond connecting atoms H19 and H10 Dist= 4.42D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3831 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4106 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0863 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0883 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.5144 calculate D2E/DX2 analytically ! ! R6 R(2,16) 2.2974 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3831 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0883 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.5143 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.2975 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0863 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0975 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0978 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5571 calculate D2E/DX2 analytically ! ! R15 R(10,19) 2.3372 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0975 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0978 calculate D2E/DX2 analytically ! ! R18 R(13,18) 2.338 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.3839 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.0809 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.3928 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0809 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.3928 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.1048 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.0938 calculate D2E/DX2 analytically ! ! R26 R(17,22) 1.4209 calculate D2E/DX2 analytically ! ! R27 R(17,23) 1.4209 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.5344 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1223 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7954 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 118.9738 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.6122 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 97.3641 calculate D2E/DX2 analytically ! ! A7 A(6,2,9) 115.9682 calculate D2E/DX2 analytically ! ! A8 A(6,2,16) 99.5293 calculate D2E/DX2 analytically ! ! A9 A(9,2,16) 94.2478 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 118.9767 calculate D2E/DX2 analytically ! ! A11 A(4,3,12) 120.6061 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 97.3636 calculate D2E/DX2 analytically ! ! A13 A(7,3,12) 115.9694 calculate D2E/DX2 analytically ! ! A14 A(7,3,15) 99.5249 calculate D2E/DX2 analytically ! ! A15 A(12,3,15) 94.2572 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.5327 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 119.7966 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 120.1248 calculate D2E/DX2 analytically ! ! A19 A(2,9,10) 110.1827 calculate D2E/DX2 analytically ! ! A20 A(2,9,11) 108.0133 calculate D2E/DX2 analytically ! ! A21 A(2,9,12) 112.8236 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.3146 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.9903 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.1919 calculate D2E/DX2 analytically ! ! A25 A(9,10,19) 101.493 calculate D2E/DX2 analytically ! ! A26 A(3,12,9) 112.8253 calculate D2E/DX2 analytically ! ! A27 A(3,12,13) 110.1849 calculate D2E/DX2 analytically ! ! A28 A(3,12,14) 108.0084 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 110.9914 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 109.1897 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 105.3164 calculate D2E/DX2 analytically ! ! A32 A(12,13,18) 101.4594 calculate D2E/DX2 analytically ! ! A33 A(3,15,16) 107.06 calculate D2E/DX2 analytically ! ! A34 A(3,15,18) 88.5273 calculate D2E/DX2 analytically ! ! A35 A(3,15,22) 102.3576 calculate D2E/DX2 analytically ! ! A36 A(16,15,18) 127.0721 calculate D2E/DX2 analytically ! ! A37 A(16,15,22) 108.943 calculate D2E/DX2 analytically ! ! A38 A(18,15,22) 116.632 calculate D2E/DX2 analytically ! ! A39 A(2,16,15) 107.0611 calculate D2E/DX2 analytically ! ! A40 A(2,16,19) 88.525 calculate D2E/DX2 analytically ! ! A41 A(2,16,23) 102.3666 calculate D2E/DX2 analytically ! ! A42 A(15,16,19) 127.0668 calculate D2E/DX2 analytically ! ! A43 A(15,16,23) 108.943 calculate D2E/DX2 analytically ! ! A44 A(19,16,23) 116.6336 calculate D2E/DX2 analytically ! ! A45 A(20,17,21) 110.4819 calculate D2E/DX2 analytically ! ! A46 A(20,17,22) 109.9156 calculate D2E/DX2 analytically ! ! A47 A(20,17,23) 109.9173 calculate D2E/DX2 analytically ! ! A48 A(21,17,22) 109.6052 calculate D2E/DX2 analytically ! ! A49 A(21,17,23) 109.6025 calculate D2E/DX2 analytically ! ! A50 A(22,17,23) 107.259 calculate D2E/DX2 analytically ! ! A51 A(13,18,15) 104.2101 calculate D2E/DX2 analytically ! ! A52 A(10,19,16) 104.1973 calculate D2E/DX2 analytically ! ! A53 A(15,22,17) 105.8955 calculate D2E/DX2 analytically ! ! A54 A(16,23,17) 105.8945 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) -171.1907 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) 33.4158 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) -65.9798 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -5.404 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,9) -160.7975 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) 99.8069 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0114 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,8) 165.8326 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -165.8457 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,8) -0.0018 calculate D2E/DX2 analytically ! ! D11 D(1,2,9,10) -156.3024 calculate D2E/DX2 analytically ! ! D12 D(1,2,9,11) 89.1511 calculate D2E/DX2 analytically ! ! D13 D(1,2,9,12) -31.6386 calculate D2E/DX2 analytically ! ! D14 D(6,2,9,10) 47.5998 calculate D2E/DX2 analytically ! ! D15 D(6,2,9,11) -66.9467 calculate D2E/DX2 analytically ! ! D16 D(6,2,9,12) 172.2635 calculate D2E/DX2 analytically ! ! D17 D(16,2,9,10) -55.1577 calculate D2E/DX2 analytically ! ! D18 D(16,2,9,11) -169.7042 calculate D2E/DX2 analytically ! ! D19 D(16,2,9,12) 69.5061 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,15) 57.0905 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,19) -174.3886 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,23) -57.4241 calculate D2E/DX2 analytically ! ! D23 D(6,2,16,15) 178.2196 calculate D2E/DX2 analytically ! ! D24 D(6,2,16,19) -53.2596 calculate D2E/DX2 analytically ! ! D25 D(6,2,16,23) 63.7049 calculate D2E/DX2 analytically ! ! D26 D(9,2,16,15) -64.5423 calculate D2E/DX2 analytically ! ! D27 D(9,2,16,19) 63.9786 calculate D2E/DX2 analytically ! ! D28 D(9,2,16,23) -179.0569 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 171.1947 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,8) 5.3985 calculate D2E/DX2 analytically ! ! D31 D(12,3,4,1) -33.4165 calculate D2E/DX2 analytically ! ! D32 D(12,3,4,8) 160.7873 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) 65.9886 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,8) -99.8076 calculate D2E/DX2 analytically ! ! D35 D(4,3,12,9) 31.6881 calculate D2E/DX2 analytically ! ! D36 D(4,3,12,13) 156.3563 calculate D2E/DX2 analytically ! ! D37 D(4,3,12,14) -89.0967 calculate D2E/DX2 analytically ! ! D38 D(7,3,12,9) -172.2183 calculate D2E/DX2 analytically ! ! D39 D(7,3,12,13) -47.5501 calculate D2E/DX2 analytically ! ! D40 D(7,3,12,14) 66.9969 calculate D2E/DX2 analytically ! ! D41 D(15,3,12,9) -69.4607 calculate D2E/DX2 analytically ! ! D42 D(15,3,12,13) 55.2075 calculate D2E/DX2 analytically ! ! D43 D(15,3,12,14) 169.7546 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) -57.0682 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,18) 174.4048 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,22) 57.4421 calculate D2E/DX2 analytically ! ! D47 D(7,3,15,16) -178.199 calculate D2E/DX2 analytically ! ! D48 D(7,3,15,18) 53.2739 calculate D2E/DX2 analytically ! ! D49 D(7,3,15,22) -63.6887 calculate D2E/DX2 analytically ! ! D50 D(12,3,15,16) 64.5602 calculate D2E/DX2 analytically ! ! D51 D(12,3,15,18) -63.9669 calculate D2E/DX2 analytically ! ! D52 D(12,3,15,22) 179.0704 calculate D2E/DX2 analytically ! ! D53 D(2,9,10,19) 35.5504 calculate D2E/DX2 analytically ! ! D54 D(11,9,10,19) 151.7984 calculate D2E/DX2 analytically ! ! D55 D(12,9,10,19) -90.1591 calculate D2E/DX2 analytically ! ! D56 D(2,9,12,3) -0.0339 calculate D2E/DX2 analytically ! ! D57 D(2,9,12,13) -124.2604 calculate D2E/DX2 analytically ! ! D58 D(2,9,12,14) 120.0746 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,3) 124.1875 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) -0.039 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) -115.704 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,3) -120.1489 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) 115.6246 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) -0.0404 calculate D2E/DX2 analytically ! ! D65 D(9,10,19,16) 19.398 calculate D2E/DX2 analytically ! ! D66 D(3,12,13,18) -35.5944 calculate D2E/DX2 analytically ! ! D67 D(9,12,13,18) 90.1197 calculate D2E/DX2 analytically ! ! D68 D(14,12,13,18) -151.8388 calculate D2E/DX2 analytically ! ! D69 D(12,13,18,15) -19.3388 calculate D2E/DX2 analytically ! ! D70 D(3,15,16,2) -0.0134 calculate D2E/DX2 analytically ! ! D71 D(3,15,16,19) -101.4382 calculate D2E/DX2 analytically ! ! D72 D(3,15,16,23) 109.9967 calculate D2E/DX2 analytically ! ! D73 D(18,15,16,2) 101.416 calculate D2E/DX2 analytically ! ! D74 D(18,15,16,19) -0.0088 calculate D2E/DX2 analytically ! ! D75 D(18,15,16,23) -148.574 calculate D2E/DX2 analytically ! ! D76 D(22,15,16,2) -110.0125 calculate D2E/DX2 analytically ! ! D77 D(22,15,16,19) 148.5627 calculate D2E/DX2 analytically ! ! D78 D(22,15,16,23) -0.0024 calculate D2E/DX2 analytically ! ! D79 D(3,15,18,13) 37.006 calculate D2E/DX2 analytically ! ! D80 D(16,15,18,13) -73.3828 calculate D2E/DX2 analytically ! ! D81 D(22,15,18,13) 140.103 calculate D2E/DX2 analytically ! ! D82 D(3,15,22,17) -123.7387 calculate D2E/DX2 analytically ! ! D83 D(16,15,22,17) -10.6147 calculate D2E/DX2 analytically ! ! D84 D(18,15,22,17) 141.648 calculate D2E/DX2 analytically ! ! D85 D(2,16,19,10) -37.0346 calculate D2E/DX2 analytically ! ! D86 D(15,16,19,10) 73.3526 calculate D2E/DX2 analytically ! ! D87 D(23,16,19,10) -140.1407 calculate D2E/DX2 analytically ! ! D88 D(2,16,23,17) 123.7475 calculate D2E/DX2 analytically ! ! D89 D(15,16,23,17) 10.618 calculate D2E/DX2 analytically ! ! D90 D(19,16,23,17) -141.6366 calculate D2E/DX2 analytically ! ! D91 D(20,17,22,15) -102.3828 calculate D2E/DX2 analytically ! ! D92 D(21,17,22,15) 136.0081 calculate D2E/DX2 analytically ! ! D93 D(23,17,22,15) 17.0879 calculate D2E/DX2 analytically ! ! D94 D(20,17,23,16) 102.3803 calculate D2E/DX2 analytically ! ! D95 D(21,17,23,16) -136.0113 calculate D2E/DX2 analytically ! ! D96 D(22,17,23,16) -17.0893 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 -5.510836 0.510836 0.000000 2 6 0 -5.798823 1.171430 -1.180512 3 6 0 -5.798687 -1.560542 -1.180363 4 6 0 -5.510642 -0.899808 0.000057 5 1 0 -5.070201 1.050728 0.833339 6 1 0 -5.660567 2.249809 -1.228422 7 1 0 -5.660232 -2.638892 -1.228275 8 1 0 -5.069838 -1.439532 0.833416 9 6 0 -6.779694 0.583898 -2.173478 10 1 0 -6.581712 0.976723 -3.178957 11 1 0 -7.783296 0.945016 -1.913517 12 6 0 -6.779938 -0.973214 -2.173049 13 1 0 -6.582766 -1.366672 -3.178432 14 1 0 -7.783486 -1.333835 -1.912177 15 6 0 -3.943113 -0.886405 -2.355523 16 6 0 -3.943084 0.497486 -2.355353 17 6 0 -2.109676 -0.194657 -1.258781 18 1 0 -4.251064 -1.537900 -3.161197 19 1 0 -4.250906 1.149115 -3.160974 20 1 0 -1.201086 -0.194599 -1.887237 21 1 0 -1.841556 -0.194781 -0.198326 22 8 0 -2.900094 -1.338677 -1.550822 23 8 0 -2.900094 0.949511 -1.550508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383087 0.000000 3 C 2.401400 2.731972 0.000000 4 C 1.410644 2.401420 1.383087 0.000000 5 H 1.086322 2.145007 3.377043 2.166319 0.000000 6 H 2.134354 1.088261 3.813156 3.384040 2.457069 7 H 3.384046 3.813141 1.088257 2.134383 4.267515 8 H 2.166333 3.377047 2.145034 1.086323 2.490260 9 C 2.517806 1.514359 2.558764 2.921666 3.490164 10 H 3.386679 2.155135 3.323435 3.843786 4.288200 11 H 3.002355 2.127603 3.279331 3.497156 3.862289 12 C 2.921501 2.558752 1.514342 2.517715 4.007232 13 H 3.844021 3.323885 2.155144 3.386769 4.921990 14 H 3.496308 3.278807 2.127528 3.001806 4.537170 15 C 3.155713 3.009816 2.297524 2.829502 3.897647 16 C 2.829437 2.297438 3.009874 3.155570 3.426985 17 C 3.694609 3.934733 3.934539 3.694385 3.833100 18 H 3.972092 3.695827 2.513832 3.462257 4.829938 19 H 3.462164 2.513717 3.696037 3.972044 4.078659 20 H 4.757441 4.848163 4.848031 4.757255 4.891056 21 H 3.741770 4.300138 4.299836 3.741472 3.611063 22 O 3.555520 3.852324 2.930581 3.068027 4.012835 23 O 3.067977 2.930661 3.852170 3.555164 3.225265 6 7 8 9 10 6 H 0.000000 7 H 4.888701 0.000000 8 H 4.267479 2.457153 0.000000 9 C 2.218296 3.540195 4.007404 0.000000 10 H 2.504764 4.210339 4.921706 1.097495 0.000000 11 H 2.584148 4.221535 4.538123 1.097817 1.745322 12 C 3.540224 2.218293 3.490090 1.557112 2.203043 13 H 4.210929 2.504541 4.288261 2.203052 2.343395 14 H 4.220996 2.584396 3.861779 2.180270 2.896148 15 C 3.749112 2.700073 3.427067 3.200175 3.333391 16 C 2.700066 3.749102 3.897417 2.843748 2.805414 17 C 4.311051 4.310645 3.832696 4.822021 5.005828 18 H 4.479850 2.633273 4.078848 3.445517 3.428639 19 H 2.633140 4.480014 4.829792 2.772974 2.337242 20 H 5.127976 5.127649 4.890711 5.639934 5.656118 21 H 4.649942 4.649383 3.610499 5.375200 5.720635 22 O 4.538875 3.068054 3.225299 4.374390 4.643944 23 O 3.068342 4.538594 4.012282 3.946272 4.025779 11 12 13 14 15 11 H 0.000000 12 C 2.180296 0.000000 13 H 2.895718 1.097488 0.000000 14 H 2.278851 1.097821 1.745339 0.000000 15 C 4.277438 2.844013 2.806351 3.891685 0.000000 16 C 3.891366 3.200615 3.334736 4.277713 1.383891 17 C 5.823873 4.822176 5.006717 5.823811 2.245629 18 H 4.494245 2.773177 2.338044 3.752292 1.080921 19 H 3.751744 3.446198 3.430315 4.494848 2.210617 20 H 6.680187 5.640170 5.657156 6.680305 2.866461 21 H 6.288505 5.375231 5.721314 6.288184 3.090046 22 O 5.403005 3.946381 4.026409 4.896746 1.392832 23 O 4.896678 4.374656 4.645096 5.402961 2.259762 16 17 18 19 20 16 C 0.000000 17 C 2.245644 0.000000 18 H 2.210663 3.163705 0.000000 19 H 1.080925 3.163689 2.687015 0.000000 20 H 2.866473 1.104759 3.567884 3.567825 0.000000 21 H 3.090052 1.093825 4.048247 4.048247 1.806273 22 O 2.259777 1.420855 2.111425 3.256746 2.075745 23 O 1.392814 1.420910 3.256786 2.111430 2.075814 21 22 23 21 H 0.000000 22 O 2.063552 0.000000 23 O 2.063566 2.288188 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813456 0.705397 1.466505 2 6 0 -1.101443 1.365991 0.285993 3 6 0 -1.101307 -1.365981 0.286142 4 6 0 -0.813262 -0.705247 1.466562 5 1 0 -0.372821 1.245289 2.299844 6 1 0 -0.963187 2.444370 0.238083 7 1 0 -0.962852 -2.444331 0.238230 8 1 0 -0.372458 -1.244971 2.299921 9 6 0 -2.082314 0.778459 -0.706973 10 1 0 -1.884332 1.171284 -1.712452 11 1 0 -3.085916 1.139577 -0.447012 12 6 0 -2.082558 -0.778653 -0.706544 13 1 0 -1.885386 -1.172111 -1.711927 14 1 0 -3.086106 -1.139274 -0.445672 15 6 0 0.754267 -0.691844 -0.889018 16 6 0 0.754296 0.692047 -0.888848 17 6 0 2.587704 -0.000096 0.207724 18 1 0 0.446316 -1.343339 -1.694692 19 1 0 0.446474 1.343676 -1.694469 20 1 0 3.496294 -0.000038 -0.420732 21 1 0 2.855824 -0.000220 1.268179 22 8 0 1.797286 -1.144116 -0.084317 23 8 0 1.797286 1.144072 -0.084003 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9546668 0.9995535 0.9278078 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 649.2896168662 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= 1.09D-03 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) = -500.490580332 A.U. after 15 cycles NFock= 15 Conv=0.40D-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 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= 1.28D-01 1.35D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.09D-02 3.68D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.73D-04 2.41D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.72D-07 6.72D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.99D-10 2.38D-06. 60 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.53D-13 6.14D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.99D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.05D-15 Solved reduced A of dimension 391 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 -- -19.16822 -19.16821 -10.28620 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18553 -10.18537 -10.18489 -10.18488 -10.16894 Alpha occ. eigenvalues -- -10.16845 -1.10198 -1.00634 -0.83077 -0.76112 Alpha occ. eigenvalues -- -0.73614 -0.73006 -0.64157 -0.60783 -0.60681 Alpha occ. eigenvalues -- -0.58545 -0.52875 -0.50049 -0.49485 -0.47106 Alpha occ. eigenvalues -- -0.45335 -0.45162 -0.44010 -0.40843 -0.39753 Alpha occ. eigenvalues -- -0.38859 -0.37944 -0.36268 -0.35115 -0.34591 Alpha occ. eigenvalues -- -0.32862 -0.32250 -0.31736 -0.27458 -0.19648 Alpha occ. eigenvalues -- -0.19046 Alpha virt. eigenvalues -- -0.00436 0.01559 0.08111 0.10935 0.11287 Alpha virt. eigenvalues -- 0.11978 0.13055 0.13406 0.14556 0.15485 Alpha virt. eigenvalues -- 0.16975 0.17162 0.17541 0.17991 0.19752 Alpha virt. eigenvalues -- 0.20326 0.21242 0.24290 0.24339 0.24820 Alpha virt. eigenvalues -- 0.30623 0.31722 0.32839 0.37573 0.43565 Alpha virt. eigenvalues -- 0.47094 0.48247 0.48721 0.50585 0.53050 Alpha virt. eigenvalues -- 0.53384 0.54661 0.57025 0.57391 0.58269 Alpha virt. eigenvalues -- 0.58297 0.60605 0.62629 0.64697 0.65215 Alpha virt. eigenvalues -- 0.68041 0.69212 0.72559 0.73854 0.74684 Alpha virt. eigenvalues -- 0.76345 0.80499 0.81291 0.82429 0.83607 Alpha virt. eigenvalues -- 0.84786 0.84935 0.85923 0.86700 0.88250 Alpha virt. eigenvalues -- 0.88833 0.89143 0.89737 0.90444 0.91977 Alpha virt. eigenvalues -- 0.95089 0.96299 0.97351 0.98614 1.01178 Alpha virt. eigenvalues -- 1.05316 1.07568 1.12078 1.12960 1.14140 Alpha virt. eigenvalues -- 1.14812 1.19981 1.20349 1.25207 1.28946 Alpha virt. eigenvalues -- 1.31510 1.32944 1.40057 1.41674 1.44209 Alpha virt. eigenvalues -- 1.46340 1.48682 1.53323 1.56368 1.58403 Alpha virt. eigenvalues -- 1.62974 1.64447 1.68041 1.73220 1.74867 Alpha virt. eigenvalues -- 1.76035 1.79184 1.85796 1.87144 1.89375 Alpha virt. eigenvalues -- 1.89944 1.94471 1.96205 1.96269 1.98866 Alpha virt. eigenvalues -- 2.01311 2.01642 2.02354 2.05838 2.07830 Alpha virt. eigenvalues -- 2.10024 2.11408 2.18098 2.18408 2.23813 Alpha virt. eigenvalues -- 2.26267 2.27828 2.28041 2.31655 2.31853 Alpha virt. eigenvalues -- 2.37263 2.41454 2.44878 2.46005 2.46529 Alpha virt. eigenvalues -- 2.48288 2.51191 2.55092 2.59039 2.63357 Alpha virt. eigenvalues -- 2.64905 2.67475 2.69197 2.70171 2.75459 Alpha virt. eigenvalues -- 2.76798 2.80359 2.88932 2.89621 2.94345 Alpha virt. eigenvalues -- 3.13271 3.13799 4.01207 4.12495 4.12844 Alpha virt. eigenvalues -- 4.22398 4.28825 4.36129 4.38089 4.44904 Alpha virt. eigenvalues -- 4.51003 4.60401 4.87165 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863646 0.566470 -0.040412 0.515105 0.367086 -0.038425 2 C 0.566470 4.997657 -0.023085 -0.040404 -0.049212 0.361814 3 C -0.040412 -0.023085 4.997680 0.566452 0.005884 0.000198 4 C 0.515105 -0.040404 0.566452 4.863694 -0.050160 0.007080 5 H 0.367086 -0.049212 0.005884 -0.050160 0.612237 -0.007924 6 H -0.038425 0.361814 0.000198 0.007080 -0.007924 0.610165 7 H 0.007080 0.000198 0.361816 -0.038427 -0.000147 -0.000003 8 H -0.050158 0.005883 -0.049214 0.367089 -0.007092 -0.000147 9 C -0.024789 0.371213 -0.035137 -0.030182 0.005632 -0.053193 10 H 0.003512 -0.037748 0.001625 0.000901 -0.000186 -0.001207 11 H -0.005835 -0.034305 0.002206 0.001844 -0.000063 -0.000552 12 C -0.030169 -0.035148 0.371206 -0.024792 -0.000117 0.005231 13 H 0.000899 0.001631 -0.037727 0.003516 0.000016 -0.000165 14 H 0.001849 0.002200 -0.034321 -0.005846 -0.000002 -0.000109 15 C -0.027308 -0.005170 0.109987 -0.014382 0.000248 0.000955 16 C -0.014391 0.110005 -0.005164 -0.027308 0.000060 -0.009027 17 C 0.002095 0.001068 0.001068 0.002096 0.000109 -0.000074 18 H 0.001171 0.001588 -0.025748 -0.000234 0.000012 -0.000046 19 H -0.000233 -0.025759 0.001588 0.001172 -0.000106 0.000010 20 H 0.000173 -0.000105 -0.000105 0.000173 0.000002 0.000000 21 H -0.000031 0.000225 0.000225 -0.000031 0.000088 0.000003 22 O 0.002491 -0.000062 -0.020577 0.001652 -0.000014 -0.000014 23 O 0.001654 -0.020576 -0.000063 0.002494 0.000446 0.000697 7 8 9 10 11 12 1 C 0.007080 -0.050158 -0.024789 0.003512 -0.005835 -0.030169 2 C 0.000198 0.005883 0.371213 -0.037748 -0.034305 -0.035148 3 C 0.361816 -0.049214 -0.035137 0.001625 0.002206 0.371206 4 C -0.038427 0.367089 -0.030182 0.000901 0.001844 -0.024792 5 H -0.000147 -0.007092 0.005632 -0.000186 -0.000063 -0.000117 6 H -0.000003 -0.000147 -0.053193 -0.001207 -0.000552 0.005231 7 H 0.610160 -0.007923 0.005231 -0.000165 -0.000109 -0.053192 8 H -0.007923 0.612233 -0.000117 0.000016 -0.000002 0.005632 9 C 0.005231 -0.000117 5.075043 0.356977 0.368736 0.329401 10 H -0.000165 0.000016 0.356977 0.625159 -0.043519 -0.028755 11 H -0.000109 -0.000002 0.368736 -0.043519 0.601339 -0.035156 12 C -0.053192 0.005632 0.329401 -0.028755 -0.035156 5.075007 13 H -0.001215 -0.000186 -0.028757 -0.011488 0.004721 0.356996 14 H -0.000547 -0.000063 -0.035165 0.004726 -0.010698 0.368744 15 C -0.009027 0.000061 -0.008780 0.000479 0.000390 -0.016476 16 C 0.000955 0.000248 -0.016479 -0.005342 0.002129 -0.008778 17 C -0.000074 0.000109 0.000003 -0.000011 0.000000 0.000003 18 H 0.000010 -0.000106 0.000183 -0.000518 0.000015 -0.002051 19 H -0.000046 0.000012 -0.002062 0.007985 -0.000280 0.000184 20 H 0.000000 0.000002 0.000003 0.000001 0.000000 0.000004 21 H 0.000003 0.000088 -0.000003 -0.000001 0.000000 -0.000003 22 O 0.000698 0.000445 0.000172 -0.000004 -0.000001 0.000374 23 O -0.000014 -0.000014 0.000374 0.000142 -0.000024 0.000173 13 14 15 16 17 18 1 C 0.000899 0.001849 -0.027308 -0.014391 0.002095 0.001171 2 C 0.001631 0.002200 -0.005170 0.110005 0.001068 0.001588 3 C -0.037727 -0.034321 0.109987 -0.005164 0.001068 -0.025748 4 C 0.003516 -0.005846 -0.014382 -0.027308 0.002096 -0.000234 5 H 0.000016 -0.000002 0.000248 0.000060 0.000109 0.000012 6 H -0.000165 -0.000109 0.000955 -0.009027 -0.000074 -0.000046 7 H -0.001215 -0.000547 -0.009027 0.000955 -0.000074 0.000010 8 H -0.000186 -0.000063 0.000061 0.000248 0.000109 -0.000106 9 C -0.028757 -0.035165 -0.008780 -0.016479 0.000003 0.000183 10 H -0.011488 0.004726 0.000479 -0.005342 -0.000011 -0.000518 11 H 0.004721 -0.010698 0.000390 0.002129 0.000000 0.000015 12 C 0.356996 0.368744 -0.016476 -0.008778 0.000003 -0.002051 13 H 0.625107 -0.043511 -0.005331 0.000478 -0.000011 0.007970 14 H -0.043511 0.601338 0.002128 0.000390 0.000000 -0.000280 15 C -0.005331 0.002128 4.925788 0.510445 -0.062404 0.363292 16 C 0.000478 0.000390 0.510445 4.925788 -0.062404 -0.045685 17 C -0.000011 0.000000 -0.062404 -0.062404 4.653307 0.005481 18 H 0.007970 -0.000280 0.363292 -0.045685 0.005481 0.567379 19 H -0.000516 0.000015 -0.045691 0.363281 0.005481 -0.000262 20 H 0.000001 0.000000 0.005012 0.005012 0.344919 0.000716 21 H -0.000001 0.000000 0.005052 0.005052 0.369977 -0.000315 22 O 0.000142 -0.000024 0.232707 -0.040770 0.265652 -0.034729 23 O -0.000004 -0.000001 -0.040769 0.232701 0.265639 0.002099 19 20 21 22 23 1 C -0.000233 0.000173 -0.000031 0.002491 0.001654 2 C -0.025759 -0.000105 0.000225 -0.000062 -0.020576 3 C 0.001588 -0.000105 0.000225 -0.020577 -0.000063 4 C 0.001172 0.000173 -0.000031 0.001652 0.002494 5 H -0.000106 0.000002 0.000088 -0.000014 0.000446 6 H 0.000010 0.000000 0.000003 -0.000014 0.000697 7 H -0.000046 0.000000 0.000003 0.000698 -0.000014 8 H 0.000012 0.000002 0.000088 0.000445 -0.000014 9 C -0.002062 0.000003 -0.000003 0.000172 0.000374 10 H 0.007985 0.000001 -0.000001 -0.000004 0.000142 11 H -0.000280 0.000000 0.000000 -0.000001 -0.000024 12 C 0.000184 0.000004 -0.000003 0.000374 0.000173 13 H -0.000516 0.000001 -0.000001 0.000142 -0.000004 14 H 0.000015 0.000000 0.000000 -0.000024 -0.000001 15 C -0.045691 0.005012 0.005052 0.232707 -0.040769 16 C 0.363281 0.005012 0.005052 -0.040770 0.232701 17 C 0.005481 0.344919 0.369977 0.265652 0.265639 18 H -0.000262 0.000716 -0.000315 -0.034729 0.002099 19 H 0.567396 0.000717 -0.000315 0.002098 -0.034726 20 H 0.000717 0.685734 -0.067874 -0.050279 -0.050269 21 H -0.000315 -0.067874 0.603320 -0.034051 -0.034049 22 O 0.002098 -0.050279 -0.034051 8.198734 -0.046056 23 O -0.034726 -0.050269 -0.034049 -0.046056 8.198754 Mulliken charges: 1 1 C -0.101479 2 C -0.148380 3 C -0.148384 4 C -0.101502 5 H 0.123203 6 H 0.124733 7 H 0.124736 8 H 0.123204 9 C -0.278307 10 H 0.127422 11 H 0.149164 12 C -0.278316 13 H 0.127436 14 H 0.149177 15 C 0.078792 16 C 0.078803 17 C 0.207969 18 H 0.160061 19 H 0.160060 20 H 0.126164 21 H 0.152640 22 O -0.478586 23 O -0.478606 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021724 2 C -0.023648 3 C -0.023647 4 C 0.021702 9 C -0.001722 12 C -0.001704 15 C 0.238853 16 C 0.238862 17 C 0.486773 22 O -0.478586 23 O -0.478606 APT charges: 1 1 C -0.457664 2 C -0.547563 3 C -0.547478 4 C -0.457742 5 H 0.484655 6 H 0.474750 7 H 0.474715 8 H 0.484634 9 C -0.928996 10 H 0.389184 11 H 0.581490 12 C -0.929164 13 H 0.389404 14 H 0.581400 15 C -0.365814 16 C -0.365851 17 C -0.635456 18 H 0.470469 19 H 0.470463 20 H 0.554662 21 H 0.468119 22 O -0.294099 23 O -0.294117 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.026991 2 C -0.072813 3 C -0.072763 4 C 0.026892 9 C 0.041678 12 C 0.041640 15 C 0.104654 16 C 0.104612 17 C 0.387325 22 O -0.294099 23 O -0.294117 Electronic spatial extent (au): = 1484.5056 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1304 Y= -0.0001 Z= -1.0801 Tot= 1.0879 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5353 YY= -66.3089 ZZ= -62.1449 XY= -0.0004 XZ= 2.8309 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4610 YY= -2.3125 ZZ= 1.8515 XY= -0.0004 XZ= 2.8309 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.8201 YYY= 0.0012 ZZZ= -0.9152 XYY= -4.1241 XXY= -0.0010 XXZ= 0.4848 XZZ= 10.9724 YZZ= -0.0010 YYZ= -2.7665 XYZ= -0.0022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.1707 YYYY= -453.3031 ZZZZ= -374.4950 XXXY= -0.0069 XXXZ= 18.8458 YYYX= -0.0019 YYYZ= 0.0016 ZZZX= 10.3802 ZZZY= 0.0063 XXYY= -281.0801 XXZZ= -255.0537 YYZZ= -134.4259 XXYZ= -0.0049 YYXZ= 1.2042 ZZXY= 0.0006 N-N= 6.492896168662D+02 E-N=-2.463693515813D+03 KE= 4.958785752616D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 162.705 -0.003 175.785 -17.103 0.000 166.025 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 -0.000215500 -0.000108947 -0.000115993 2 6 0.000327836 -0.000455975 -0.000110937 3 6 0.000337258 0.000457789 -0.000103294 4 6 -0.000225474 0.000104816 -0.000121224 5 1 0.000250955 0.000229591 0.000399419 6 1 0.000040936 0.000447049 -0.000059399 7 1 0.000040747 -0.000448230 -0.000055690 8 1 0.000252668 -0.000228423 0.000398259 9 6 0.000198574 -0.000082271 0.000248470 10 1 0.000147918 0.000159171 -0.000504326 11 1 -0.000558544 0.000143971 0.000098255 12 6 0.000190955 0.000084794 0.000248568 13 1 0.000149120 -0.000156187 -0.000505930 14 1 -0.000558222 -0.000146576 0.000095782 15 6 -0.000305052 0.000295294 0.000530680 16 6 -0.000305342 -0.000300033 0.000515061 17 6 -0.000157469 0.000015199 -0.000261118 18 1 0.000257015 -0.000418073 -0.000250264 19 1 0.000255901 0.000421647 -0.000246358 20 1 -0.000216677 0.000004487 -0.000031300 21 1 -0.000241644 -0.000000568 -0.000093157 22 8 0.000157310 -0.000070134 -0.000040384 23 8 0.000176734 0.000051608 -0.000035119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000558544 RMS 0.000270941 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000581813 RMS 0.000146570 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 --- -0.02851 0.00048 0.00202 0.00261 0.00316 Eigenvalues --- 0.00512 0.00844 0.01275 0.01407 0.01458 Eigenvalues --- 0.01612 0.01635 0.01912 0.02006 0.02558 Eigenvalues --- 0.02828 0.03233 0.03252 0.03525 0.03662 Eigenvalues --- 0.03887 0.03987 0.04422 0.04948 0.05135 Eigenvalues --- 0.05647 0.05957 0.06985 0.07216 0.08435 Eigenvalues --- 0.08965 0.09799 0.10305 0.11064 0.11542 Eigenvalues --- 0.11841 0.12357 0.13157 0.14712 0.17366 Eigenvalues --- 0.22049 0.23188 0.24481 0.26663 0.28132 Eigenvalues --- 0.29675 0.29824 0.31213 0.32643 0.32673 Eigenvalues --- 0.32892 0.33214 0.34525 0.35213 0.35506 Eigenvalues --- 0.35517 0.35646 0.35939 0.36102 0.40499 Eigenvalues --- 0.42012 0.42941 0.43962 Eigenvectors required to have negative eigenvalues: R6 R10 D77 D75 D90 1 -0.54418 -0.54413 -0.15977 0.15973 0.14237 D84 D2 D31 D13 D35 1 -0.14233 0.12504 -0.12503 -0.11879 0.11877 RFO step: Lambda0=4.266562326D-06 Lambda=-1.66264183D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00148420 RMS(Int)= 0.00000279 Iteration 2 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61366 0.00026 0.00000 -0.00059 -0.00059 2.61306 R2 2.66573 0.00014 0.00000 0.00149 0.00149 2.66722 R3 2.05285 0.00052 0.00000 0.00142 0.00142 2.05428 R4 2.05651 0.00045 0.00000 0.00126 0.00126 2.05777 R5 2.86172 0.00024 0.00000 0.00051 0.00051 2.86224 R6 4.34153 -0.00014 0.00000 0.00676 0.00676 4.34828 R7 2.61366 0.00025 0.00000 -0.00059 -0.00059 2.61306 R8 2.05651 0.00045 0.00000 0.00126 0.00126 2.05777 R9 2.86169 0.00025 0.00000 0.00054 0.00054 2.86224 R10 4.34169 -0.00014 0.00000 0.00658 0.00658 4.34827 R11 2.05285 0.00052 0.00000 0.00142 0.00142 2.05428 R12 2.07397 0.00053 0.00000 0.00156 0.00156 2.07552 R13 2.07457 0.00058 0.00000 0.00171 0.00171 2.07628 R14 2.94252 0.00027 0.00000 0.00104 0.00103 2.94355 R15 4.41675 -0.00003 0.00000 0.00516 0.00516 4.42190 R16 2.07395 0.00053 0.00000 0.00157 0.00157 2.07552 R17 2.07458 0.00058 0.00000 0.00170 0.00170 2.07628 R18 4.41826 -0.00003 0.00000 0.00370 0.00370 4.42197 R19 2.61518 0.00015 0.00000 -0.00093 -0.00092 2.61425 R20 2.04264 0.00035 0.00000 0.00091 0.00091 2.04355 R21 2.63207 -0.00021 0.00000 0.00005 0.00005 2.63212 R22 2.04265 0.00035 0.00000 0.00090 0.00090 2.04355 R23 2.63204 -0.00021 0.00000 0.00008 0.00008 2.63212 R24 2.08769 -0.00016 0.00000 -0.00044 -0.00044 2.08725 R25 2.06703 -0.00015 0.00000 -0.00048 -0.00048 2.06655 R26 2.68503 -0.00023 0.00000 -0.00063 -0.00063 2.68440 R27 2.68513 -0.00026 0.00000 -0.00073 -0.00073 2.68440 A1 2.06882 -0.00003 0.00000 0.00012 0.00012 2.06893 A2 2.09653 0.00004 0.00000 0.00015 0.00015 2.09668 A3 2.09082 -0.00002 0.00000 -0.00058 -0.00058 2.09024 A4 2.07648 -0.00002 0.00000 0.00047 0.00046 2.07695 A5 2.10508 0.00006 0.00000 0.00099 0.00099 2.10607 A6 1.69932 0.00001 0.00000 -0.00083 -0.00083 1.69850 A7 2.02403 -0.00004 0.00000 -0.00034 -0.00034 2.02368 A8 1.73711 0.00000 0.00000 -0.00085 -0.00085 1.73627 A9 1.64493 -0.00001 0.00000 -0.00100 -0.00100 1.64393 A10 2.07653 -0.00002 0.00000 0.00042 0.00041 2.07695 A11 2.10497 0.00006 0.00000 0.00109 0.00109 2.10606 A12 1.69932 0.00001 0.00000 -0.00082 -0.00082 1.69850 A13 2.02405 -0.00004 0.00000 -0.00036 -0.00036 2.02368 A14 1.73704 0.00001 0.00000 -0.00077 -0.00078 1.73626 A15 1.64510 -0.00001 0.00000 -0.00116 -0.00116 1.64394 A16 2.06879 -0.00003 0.00000 0.00015 0.00014 2.06893 A17 2.09085 -0.00002 0.00000 -0.00060 -0.00060 2.09024 A18 2.09657 0.00004 0.00000 0.00011 0.00011 2.09668 A19 1.92305 -0.00004 0.00000 -0.00031 -0.00031 1.92274 A20 1.88519 0.00007 0.00000 0.00078 0.00078 1.88597 A21 1.96914 -0.00004 0.00000 0.00003 0.00003 1.96917 A22 1.83809 -0.00001 0.00000 0.00016 0.00016 1.83825 A23 1.93715 0.00003 0.00000 -0.00048 -0.00048 1.93667 A24 1.90576 -0.00002 0.00000 -0.00014 -0.00014 1.90562 A25 1.77139 -0.00004 0.00000 0.00174 0.00173 1.77312 A26 1.96917 -0.00004 0.00000 0.00000 0.00000 1.96917 A27 1.92309 -0.00004 0.00000 -0.00035 -0.00035 1.92274 A28 1.88510 0.00007 0.00000 0.00087 0.00087 1.88597 A29 1.93716 0.00003 0.00000 -0.00050 -0.00050 1.93667 A30 1.90572 -0.00002 0.00000 -0.00010 -0.00010 1.90562 A31 1.83812 -0.00001 0.00000 0.00013 0.00013 1.83825 A32 1.77080 -0.00004 0.00000 0.00230 0.00230 1.77310 A33 1.86855 0.00002 0.00000 -0.00016 -0.00016 1.86839 A34 1.54509 0.00008 0.00000 0.00095 0.00095 1.54604 A35 1.78648 -0.00004 0.00000 -0.00163 -0.00163 1.78484 A36 2.21783 0.00006 0.00000 0.00306 0.00306 2.22088 A37 1.90141 0.00004 0.00000 0.00014 0.00014 1.90156 A38 2.03561 -0.00014 0.00000 -0.00297 -0.00297 2.03264 A39 1.86857 0.00002 0.00000 -0.00019 -0.00019 1.86838 A40 1.54505 0.00008 0.00000 0.00098 0.00098 1.54603 A41 1.78664 -0.00003 0.00000 -0.00178 -0.00178 1.78485 A42 2.21773 0.00006 0.00000 0.00315 0.00315 2.22089 A43 1.90141 0.00004 0.00000 0.00014 0.00014 1.90156 A44 2.03564 -0.00015 0.00000 -0.00300 -0.00300 2.03264 A45 1.92827 0.00018 0.00000 0.00177 0.00177 1.93004 A46 1.91839 -0.00010 0.00000 -0.00044 -0.00044 1.91795 A47 1.91842 -0.00011 0.00000 -0.00047 -0.00047 1.91795 A48 1.91297 -0.00017 0.00000 -0.00077 -0.00077 1.91220 A49 1.91292 -0.00017 0.00000 -0.00072 -0.00072 1.91220 A50 1.87202 0.00038 0.00000 0.00058 0.00058 1.87260 A51 1.81881 -0.00005 0.00000 -0.00338 -0.00338 1.81543 A52 1.81859 -0.00005 0.00000 -0.00316 -0.00316 1.81542 A53 1.84822 -0.00023 0.00000 -0.00101 -0.00101 1.84722 A54 1.84821 -0.00023 0.00000 -0.00099 -0.00099 1.84722 D1 -2.98784 0.00002 0.00000 0.00060 0.00060 -2.98724 D2 0.58322 0.00003 0.00000 -0.00224 -0.00225 0.58097 D3 -1.15157 0.00002 0.00000 -0.00077 -0.00077 -1.15234 D4 -0.09432 -0.00002 0.00000 -0.00089 -0.00089 -0.09520 D5 -2.80645 -0.00001 0.00000 -0.00373 -0.00373 -2.81018 D6 1.74196 -0.00002 0.00000 -0.00226 -0.00226 1.73970 D7 -0.00020 0.00000 0.00000 0.00019 0.00019 -0.00001 D8 2.89432 -0.00003 0.00000 -0.00135 -0.00135 2.89298 D9 -2.89455 0.00003 0.00000 0.00157 0.00157 -2.89298 D10 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D11 -2.72799 -0.00001 0.00000 0.00257 0.00258 -2.72542 D12 1.55598 -0.00003 0.00000 0.00212 0.00212 1.55810 D13 -0.55220 -0.00003 0.00000 0.00173 0.00173 -0.55047 D14 0.83077 0.00000 0.00000 -0.00037 -0.00037 0.83041 D15 -1.16844 -0.00002 0.00000 -0.00083 -0.00082 -1.16926 D16 3.00657 -0.00002 0.00000 -0.00121 -0.00121 3.00536 D17 -0.96268 0.00000 0.00000 0.00117 0.00117 -0.96151 D18 -2.96190 -0.00001 0.00000 0.00071 0.00071 -2.96119 D19 1.21311 -0.00001 0.00000 0.00033 0.00033 1.21344 D20 0.99642 0.00002 0.00000 0.00010 0.00010 0.99652 D21 -3.04366 0.00012 0.00000 0.00379 0.00379 -3.03987 D22 -1.00224 -0.00001 0.00000 0.00079 0.00079 -1.00145 D23 3.11052 0.00000 0.00000 0.00015 0.00015 3.11067 D24 -0.92955 0.00010 0.00000 0.00384 0.00384 -0.92572 D25 1.11186 -0.00004 0.00000 0.00084 0.00084 1.11270 D26 -1.12648 -0.00004 0.00000 -0.00058 -0.00058 -1.12705 D27 1.11664 0.00006 0.00000 0.00311 0.00311 1.11975 D28 -3.12513 -0.00007 0.00000 0.00012 0.00012 -3.12502 D29 2.98791 -0.00002 0.00000 -0.00067 -0.00067 2.98724 D30 0.09422 0.00002 0.00000 0.00098 0.00098 0.09521 D31 -0.58323 -0.00003 0.00000 0.00225 0.00225 -0.58098 D32 2.80627 0.00001 0.00000 0.00390 0.00390 2.81017 D33 1.15172 -0.00002 0.00000 0.00062 0.00062 1.15234 D34 -1.74197 0.00002 0.00000 0.00228 0.00228 -1.73970 D35 0.55306 0.00003 0.00000 -0.00255 -0.00255 0.55051 D36 2.72893 0.00001 0.00000 -0.00347 -0.00347 2.72546 D37 -1.55503 0.00003 0.00000 -0.00302 -0.00302 -1.55805 D38 -3.00578 0.00002 0.00000 0.00045 0.00045 -3.00532 D39 -0.82991 0.00000 0.00000 -0.00047 -0.00047 -0.83037 D40 1.16932 0.00001 0.00000 -0.00002 -0.00002 1.16930 D41 -1.21232 0.00001 0.00000 -0.00109 -0.00109 -1.21340 D42 0.96355 0.00000 0.00000 -0.00200 -0.00200 0.96155 D43 2.96278 0.00001 0.00000 -0.00156 -0.00155 2.96122 D44 -0.99603 -0.00002 0.00000 -0.00047 -0.00047 -0.99650 D45 3.04394 -0.00012 0.00000 -0.00405 -0.00405 3.03988 D46 1.00255 0.00001 0.00000 -0.00109 -0.00109 1.00147 D47 -3.11016 0.00000 0.00000 -0.00049 -0.00049 -3.11064 D48 0.92981 -0.00010 0.00000 -0.00407 -0.00407 0.92574 D49 -1.11158 0.00004 0.00000 -0.00110 -0.00110 -1.11268 D50 1.12679 0.00004 0.00000 0.00028 0.00028 1.12707 D51 -1.11643 -0.00006 0.00000 -0.00330 -0.00330 -1.11973 D52 3.12537 0.00007 0.00000 -0.00034 -0.00034 3.12503 D53 0.62047 -0.00006 0.00000 -0.00069 -0.00069 0.61978 D54 2.64938 0.00000 0.00000 0.00016 0.00016 2.64954 D55 -1.57357 -0.00001 0.00000 -0.00015 -0.00016 -1.57373 D56 -0.00059 0.00000 0.00000 0.00056 0.00056 -0.00003 D57 -2.16875 0.00005 0.00000 0.00141 0.00141 -2.16735 D58 2.09570 0.00005 0.00000 0.00159 0.00159 2.09729 D59 2.16748 -0.00005 0.00000 -0.00019 -0.00019 2.16729 D60 -0.00068 0.00000 0.00000 0.00065 0.00065 -0.00003 D61 -2.01942 0.00000 0.00000 0.00083 0.00083 -2.01858 D62 -2.09699 -0.00005 0.00000 -0.00035 -0.00035 -2.09735 D63 2.01803 0.00000 0.00000 0.00049 0.00049 2.01852 D64 -0.00071 0.00000 0.00000 0.00067 0.00067 -0.00003 D65 0.33856 0.00001 0.00000 0.00296 0.00296 0.34152 D66 -0.62124 0.00006 0.00000 0.00143 0.00143 -0.61981 D67 1.57289 0.00001 0.00000 0.00081 0.00081 1.57370 D68 -2.65009 0.00000 0.00000 0.00051 0.00052 -2.64957 D69 -0.33753 -0.00001 0.00000 -0.00394 -0.00394 -0.34147 D70 -0.00023 0.00000 0.00000 0.00022 0.00022 -0.00001 D71 -1.77043 -0.00015 0.00000 -0.00240 -0.00240 -1.77283 D72 1.91980 -0.00001 0.00000 -0.00185 -0.00185 1.91795 D73 1.77004 0.00016 0.00000 0.00278 0.00278 1.77282 D74 -0.00015 0.00000 0.00000 0.00016 0.00016 0.00000 D75 -2.59310 0.00014 0.00000 0.00070 0.00071 -2.59240 D76 -1.92008 0.00001 0.00000 0.00211 0.00211 -1.91797 D77 2.59291 -0.00014 0.00000 -0.00051 -0.00051 2.59240 D78 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D79 0.64588 0.00009 0.00000 0.00169 0.00169 0.64757 D80 -1.28077 -0.00002 0.00000 0.00037 0.00036 -1.28041 D81 2.44526 0.00008 0.00000 0.00007 0.00007 2.44533 D82 -2.15965 0.00000 0.00000 -0.00100 -0.00100 -2.16065 D83 -0.18526 0.00002 0.00000 -0.00190 -0.00189 -0.18716 D84 2.47222 -0.00004 0.00000 -0.00047 -0.00047 2.47175 D85 -0.64637 -0.00009 0.00000 -0.00122 -0.00122 -0.64759 D86 1.28024 0.00002 0.00000 0.00012 0.00013 1.28037 D87 -2.44592 -0.00008 0.00000 0.00056 0.00056 -2.44536 D88 2.15980 0.00000 0.00000 0.00086 0.00085 2.16066 D89 0.18532 -0.00002 0.00000 0.00184 0.00184 0.18716 D90 -2.47202 0.00004 0.00000 0.00027 0.00027 -2.47175 D91 -1.78692 0.00001 0.00000 0.00365 0.00365 -1.78327 D92 2.37379 -0.00004 0.00000 0.00223 0.00223 2.37602 D93 0.29824 0.00004 0.00000 0.00318 0.00318 0.30142 D94 1.78687 -0.00001 0.00000 -0.00361 -0.00361 1.78326 D95 -2.37385 0.00004 0.00000 -0.00218 -0.00218 -2.37602 D96 -0.29827 -0.00004 0.00000 -0.00316 -0.00316 -0.30143 Item Value Threshold Converged? Maximum Force 0.000582 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.006626 0.001800 NO RMS Displacement 0.001484 0.001200 NO Predicted change in Energy=-6.179598D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.511013 0.511246 0.000736 2 6 0 -5.800481 1.171852 -1.179039 3 6 0 -5.800486 -1.560926 -1.178882 4 6 0 -5.511012 -0.900185 0.000817 5 1 0 -5.067535 1.050919 0.833691 6 1 0 -5.661648 2.250793 -1.227724 7 1 0 -5.661655 -2.639873 -1.227444 8 1 0 -5.067530 -1.439763 0.833832 9 6 0 -6.780617 0.584237 -2.173096 10 1 0 -6.580921 0.977105 -3.179118 11 1 0 -7.785596 0.945311 -1.914577 12 6 0 -6.780635 -0.973422 -2.172990 13 1 0 -6.580980 -1.366431 -3.178965 14 1 0 -7.785615 -1.334436 -1.914390 15 6 0 -3.942153 -0.886313 -2.356221 16 6 0 -3.942140 0.497089 -2.356292 17 6 0 -2.110214 -0.194573 -1.259231 18 1 0 -4.247558 -1.540877 -3.161023 19 1 0 -4.247533 1.151579 -3.161157 20 1 0 -1.203190 -0.194611 -1.889538 21 1 0 -1.841717 -0.194523 -0.199134 22 8 0 -2.900589 -1.338628 -1.549618 23 8 0 -2.900571 0.949466 -1.549730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382774 0.000000 3 C 2.401914 2.732778 0.000000 4 C 1.411431 2.401915 1.382774 0.000000 5 H 1.087076 2.145441 3.377781 2.167293 0.000000 6 H 2.134908 1.088926 3.814560 3.385362 2.458069 7 H 3.385361 3.814560 1.088926 2.134908 4.268865 8 H 2.167293 3.377781 2.145442 1.087076 2.490682 9 C 2.518485 1.514630 2.559461 2.922551 3.491877 10 H 3.387211 2.155766 3.324398 3.844595 4.289338 11 H 3.005090 2.129088 3.280721 3.499760 3.866780 12 C 2.922544 2.559461 1.514630 2.518481 4.009090 13 H 3.844606 3.324419 2.155767 3.387216 4.922957 14 H 3.499724 3.280698 2.129086 3.005065 4.542007 15 C 3.157489 3.012504 2.301007 2.831455 3.898063 16 C 2.831456 2.301013 3.012502 3.157482 3.427716 17 C 3.694743 3.935940 3.935923 3.694731 3.831100 18 H 3.975455 3.701180 2.518109 3.464684 4.831926 19 H 3.464676 2.518105 3.701184 3.975449 4.079382 20 H 4.756964 4.848414 4.848400 4.756954 4.888813 21 H 3.741896 4.301048 4.301025 3.741880 3.608845 22 O 3.555270 3.853468 2.931939 3.067636 4.010705 23 O 3.067636 2.931953 3.853454 3.555251 3.222844 6 7 8 9 10 6 H 0.000000 7 H 4.890666 0.000000 8 H 4.268864 2.458071 0.000000 9 C 2.218835 3.541358 4.009097 0.000000 10 H 2.505051 4.211485 4.922943 1.098319 0.000000 11 H 2.585963 4.223366 4.542049 1.098722 1.746801 12 C 3.541359 2.218836 3.491874 1.557659 2.203800 13 H 4.211511 2.505044 4.289342 2.203800 2.343536 14 H 4.223342 2.585974 3.866757 2.181343 2.897248 15 C 3.751213 2.702924 3.427714 3.202019 3.333553 16 C 2.702934 3.751208 3.898049 2.845717 2.805463 17 C 4.312018 4.311988 3.831074 4.822277 5.004600 18 H 4.484870 2.635563 4.079393 3.450869 3.432950 19 H 2.635556 4.484874 4.831914 2.777527 2.339971 20 H 5.127948 5.127923 4.888791 5.638679 5.652957 21 H 4.650747 4.650709 3.608811 5.375474 5.719534 22 O 4.539935 3.069287 3.222840 4.375015 4.643569 23 O 3.069314 4.539913 4.010673 3.946737 4.025003 11 12 13 14 15 11 H 0.000000 12 C 2.181343 0.000000 13 H 2.897227 1.098319 0.000000 14 H 2.279747 1.098722 1.746802 0.000000 15 C 4.280414 2.845723 2.805500 3.894641 0.000000 16 C 3.894633 3.202040 3.333613 4.280428 1.383402 17 C 5.825699 4.822282 5.004636 5.825693 2.244526 18 H 4.500274 2.777534 2.340003 3.756935 1.081403 19 H 3.756913 3.450900 3.433026 4.500303 2.212280 20 H 6.680428 5.638687 5.653000 6.680430 2.863244 21 H 6.290601 5.375473 5.719561 6.290583 3.089244 22 O 5.404893 3.946737 4.025025 4.898628 1.392859 23 O 4.898632 4.375026 4.643619 5.404891 2.259515 16 17 18 19 20 16 C 0.000000 17 C 2.244525 0.000000 18 H 2.212279 3.161896 0.000000 19 H 1.081403 3.161896 2.692456 0.000000 20 H 2.863242 1.104527 3.563324 3.563323 0.000000 21 H 3.089244 1.093570 4.046421 4.046421 1.806982 22 O 2.259515 1.420521 2.109942 3.257676 2.074966 23 O 1.392858 1.420521 3.257675 2.109942 2.074966 21 22 23 21 H 0.000000 22 O 2.062521 0.000000 23 O 2.062521 2.288095 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813632 0.705725 1.466751 2 6 0 -1.102835 1.366391 0.286944 3 6 0 -1.102819 -1.366388 0.286959 4 6 0 -0.813620 -0.705706 1.466759 5 1 0 -0.370349 1.245358 2.299836 6 1 0 -0.963999 2.445335 0.238347 7 1 0 -0.963968 -2.445331 0.238372 8 1 0 -0.370325 -1.245324 2.299847 9 6 0 -2.082738 0.778820 -0.707368 10 1 0 -1.882815 1.171741 -1.713323 11 1 0 -3.087779 1.139872 -0.449060 12 6 0 -2.082745 -0.778840 -0.707343 13 1 0 -1.882856 -1.171794 -1.713293 14 1 0 -3.087781 -1.139875 -0.448993 15 6 0 0.755779 -0.691699 -0.889919 16 6 0 0.755781 0.691703 -0.889918 17 6 0 2.587461 -0.000002 0.207527 18 1 0 0.450564 -1.346223 -1.694825 19 1 0 0.450568 1.346233 -1.694819 20 1 0 3.494630 0.000000 -0.422573 21 1 0 2.855715 -0.000005 1.267685 22 8 0 1.797162 -1.144048 -0.083101 23 8 0 1.797162 1.144047 -0.083094 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534301 0.9990733 0.9274467 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 649.1486336048 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Dioxole_EndoTS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000012 0.000111 0.000000 Ang= -0.01 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) = -500.490586539 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001034 -0.000000698 -0.000000045 2 6 0.000000882 -0.000000828 -0.000001610 3 6 0.000000871 0.000000795 -0.000001547 4 6 -0.000000995 0.000000687 -0.000000094 5 1 -0.000001022 0.000000553 0.000000906 6 1 -0.000000107 0.000000951 -0.000000476 7 1 -0.000000136 -0.000000966 -0.000000462 8 1 -0.000001049 -0.000000551 0.000000920 9 6 0.000000862 -0.000000245 0.000000165 10 1 0.000001218 0.000000567 -0.000002386 11 1 -0.000001115 0.000000574 -0.000001330 12 6 0.000000938 0.000000203 0.000000079 13 1 0.000001276 -0.000000419 -0.000002282 14 1 -0.000001077 -0.000000606 -0.000001371 15 6 -0.000002044 -0.000001701 0.000001357 16 6 -0.000002104 0.000001797 0.000001229 17 6 -0.000000168 -0.000000064 0.000002143 18 1 0.000002112 -0.000000203 -0.000000716 19 1 0.000002220 0.000000094 -0.000000705 20 1 0.000000066 -0.000000011 0.000001761 21 1 -0.000000644 0.000000011 0.000002019 22 8 0.000000579 -0.000000353 0.000001199 23 8 0.000000472 0.000000413 0.000001244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002386 RMS 0.000001111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001626 RMS 0.000000393 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 --- -0.02843 0.00048 0.00203 0.00261 0.00316 Eigenvalues --- 0.00512 0.00844 0.01274 0.01407 0.01458 Eigenvalues --- 0.01612 0.01635 0.01912 0.02004 0.02558 Eigenvalues --- 0.02828 0.03233 0.03252 0.03525 0.03662 Eigenvalues --- 0.03887 0.03987 0.04422 0.04948 0.05135 Eigenvalues --- 0.05647 0.05957 0.06985 0.07216 0.08435 Eigenvalues --- 0.08965 0.09799 0.10305 0.11064 0.11542 Eigenvalues --- 0.11841 0.12357 0.13157 0.14712 0.17366 Eigenvalues --- 0.22049 0.23188 0.24481 0.26663 0.28132 Eigenvalues --- 0.29675 0.29824 0.31213 0.32643 0.32673 Eigenvalues --- 0.32890 0.33214 0.34525 0.35213 0.35505 Eigenvalues --- 0.35517 0.35644 0.35939 0.36101 0.40500 Eigenvalues --- 0.42012 0.42941 0.43961 Eigenvectors required to have negative eigenvalues: R6 R10 D75 D77 D84 1 -0.54421 -0.54419 0.16008 -0.16007 -0.14227 D90 D31 D2 D13 D35 1 0.14227 -0.12505 0.12505 -0.11885 0.11874 RFO step: Lambda0=1.285782574D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001321 RMS(Int)= 0.00000000 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 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R2 2.66722 0.00000 0.00000 0.00001 0.00001 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R5 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R6 4.34828 0.00000 0.00000 0.00004 0.00004 4.34832 R7 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R8 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R9 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R10 4.34827 0.00000 0.00000 0.00005 0.00005 4.34832 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R13 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R15 4.42190 0.00000 0.00000 0.00008 0.00008 4.42199 R16 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R17 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R18 4.42197 0.00000 0.00000 0.00002 0.00002 4.42199 R19 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R20 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R21 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R22 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R23 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R24 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.68440 0.00000 0.00000 0.00000 0.00000 2.68440 R27 2.68440 0.00000 0.00000 0.00000 0.00000 2.68440 A1 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A2 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A3 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A4 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A5 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A6 1.69850 0.00000 0.00000 -0.00001 -0.00001 1.69849 A7 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A8 1.73627 0.00000 0.00000 0.00000 0.00000 1.73626 A9 1.64393 0.00000 0.00000 0.00000 0.00000 1.64394 A10 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A11 2.10606 0.00000 0.00000 0.00001 0.00001 2.10607 A12 1.69850 0.00000 0.00000 -0.00001 -0.00001 1.69849 A13 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A14 1.73626 0.00000 0.00000 0.00000 0.00000 1.73626 A15 1.64394 0.00000 0.00000 -0.00001 -0.00001 1.64394 A16 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A17 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A18 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A19 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A20 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A21 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A22 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A23 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A24 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A25 1.77312 0.00000 0.00000 0.00000 0.00000 1.77312 A26 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A27 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A28 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A29 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A30 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A31 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A32 1.77310 0.00000 0.00000 0.00002 0.00002 1.77312 A33 1.86839 0.00000 0.00000 0.00000 0.00000 1.86838 A34 1.54604 0.00000 0.00000 0.00001 0.00001 1.54605 A35 1.78484 0.00000 0.00000 -0.00001 -0.00001 1.78483 A36 2.22088 0.00000 0.00000 0.00000 0.00000 2.22089 A37 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A38 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A39 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A40 1.54603 0.00000 0.00000 0.00002 0.00002 1.54605 A41 1.78485 0.00000 0.00000 -0.00002 -0.00002 1.78483 A42 2.22089 0.00000 0.00000 0.00000 0.00000 2.22089 A43 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A44 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A45 1.93004 0.00000 0.00000 0.00000 0.00000 1.93005 A46 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A47 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A48 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A49 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A50 1.87260 0.00000 0.00000 0.00000 0.00000 1.87260 A51 1.81543 0.00000 0.00000 -0.00002 -0.00002 1.81541 A52 1.81542 0.00000 0.00000 -0.00002 -0.00002 1.81541 A53 1.84722 0.00000 0.00000 0.00000 0.00000 1.84721 A54 1.84722 0.00000 0.00000 0.00000 0.00000 1.84721 D1 -2.98724 0.00000 0.00000 0.00000 0.00000 -2.98724 D2 0.58097 0.00000 0.00000 -0.00001 -0.00001 0.58096 D3 -1.15234 0.00000 0.00000 -0.00001 -0.00001 -1.15234 D4 -0.09520 0.00000 0.00000 0.00000 0.00000 -0.09520 D5 -2.81018 0.00000 0.00000 -0.00001 -0.00001 -2.81018 D6 1.73970 0.00000 0.00000 0.00000 0.00000 1.73970 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 2.89298 0.00000 0.00000 0.00001 0.00001 2.89298 D9 -2.89298 0.00000 0.00000 0.00000 0.00000 -2.89298 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.72542 0.00000 0.00000 -0.00001 -0.00001 -2.72543 D12 1.55810 0.00000 0.00000 -0.00001 -0.00001 1.55809 D13 -0.55047 0.00000 0.00000 -0.00001 -0.00001 -0.55048 D14 0.83041 0.00000 0.00000 -0.00002 -0.00002 0.83039 D15 -1.16926 0.00000 0.00000 -0.00002 -0.00002 -1.16928 D16 3.00536 0.00000 0.00000 -0.00002 -0.00002 3.00534 D17 -0.96151 0.00000 0.00000 -0.00001 -0.00001 -0.96153 D18 -2.96119 0.00000 0.00000 -0.00001 -0.00001 -2.96120 D19 1.21344 0.00000 0.00000 -0.00001 -0.00001 1.21342 D20 0.99652 0.00000 0.00000 -0.00001 -0.00001 0.99651 D21 -3.03987 0.00000 0.00000 0.00000 0.00000 -3.03987 D22 -1.00145 0.00000 0.00000 0.00000 0.00000 -1.00145 D23 3.11067 0.00000 0.00000 -0.00001 -0.00001 3.11066 D24 -0.92572 0.00000 0.00000 0.00000 0.00000 -0.92572 D25 1.11270 0.00000 0.00000 0.00000 0.00000 1.11270 D26 -1.12705 0.00000 0.00000 -0.00001 -0.00001 -1.12706 D27 1.11975 0.00000 0.00000 0.00000 0.00000 1.11975 D28 -3.12502 0.00000 0.00000 0.00000 0.00000 -3.12502 D29 2.98724 0.00000 0.00000 0.00000 0.00000 2.98724 D30 0.09521 0.00000 0.00000 -0.00001 -0.00001 0.09520 D31 -0.58098 0.00000 0.00000 0.00002 0.00002 -0.58096 D32 2.81017 0.00000 0.00000 0.00001 0.00001 2.81018 D33 1.15234 0.00000 0.00000 0.00000 0.00000 1.15234 D34 -1.73970 0.00000 0.00000 0.00000 0.00000 -1.73970 D35 0.55051 0.00000 0.00000 -0.00003 -0.00003 0.55048 D36 2.72546 0.00000 0.00000 -0.00004 -0.00004 2.72543 D37 -1.55805 0.00000 0.00000 -0.00004 -0.00004 -1.55809 D38 -3.00532 0.00000 0.00000 -0.00002 -0.00002 -3.00534 D39 -0.83037 0.00000 0.00000 -0.00002 -0.00002 -0.83039 D40 1.16930 0.00000 0.00000 -0.00002 -0.00002 1.16928 D41 -1.21340 0.00000 0.00000 -0.00002 -0.00002 -1.21342 D42 0.96155 0.00000 0.00000 -0.00002 -0.00002 0.96153 D43 2.96122 0.00000 0.00000 -0.00002 -0.00002 2.96120 D44 -0.99650 0.00000 0.00000 -0.00001 -0.00001 -0.99651 D45 3.03988 0.00000 0.00000 -0.00002 -0.00002 3.03987 D46 1.00147 0.00000 0.00000 -0.00002 -0.00002 1.00145 D47 -3.11064 0.00000 0.00000 -0.00001 -0.00001 -3.11066 D48 0.92574 0.00000 0.00000 -0.00002 -0.00002 0.92572 D49 -1.11268 0.00000 0.00000 -0.00002 -0.00002 -1.11270 D50 1.12707 0.00000 0.00000 -0.00001 -0.00001 1.12706 D51 -1.11973 0.00000 0.00000 -0.00002 -0.00002 -1.11975 D52 3.12503 0.00000 0.00000 -0.00001 -0.00001 3.12502 D53 0.61978 0.00000 0.00000 0.00002 0.00002 0.61980 D54 2.64954 0.00000 0.00000 0.00002 0.00002 2.64956 D55 -1.57373 0.00000 0.00000 0.00002 0.00002 -1.57371 D56 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D57 -2.16735 0.00000 0.00000 0.00003 0.00003 -2.16732 D58 2.09729 0.00000 0.00000 0.00003 0.00003 2.09732 D59 2.16729 0.00000 0.00000 0.00003 0.00003 2.16732 D60 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D61 -2.01858 0.00000 0.00000 0.00003 0.00003 -2.01855 D62 -2.09735 0.00000 0.00000 0.00003 0.00003 -2.09732 D63 2.01852 0.00000 0.00000 0.00003 0.00003 2.01855 D64 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D65 0.34152 0.00000 0.00000 -0.00003 -0.00003 0.34149 D66 -0.61981 0.00000 0.00000 0.00001 0.00001 -0.61980 D67 1.57370 0.00000 0.00000 0.00001 0.00001 1.57371 D68 -2.64957 0.00000 0.00000 0.00001 0.00001 -2.64956 D69 -0.34147 0.00000 0.00000 -0.00002 -0.00002 -0.34149 D70 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D71 -1.77283 0.00000 0.00000 -0.00002 -0.00002 -1.77285 D72 1.91795 0.00000 0.00000 -0.00001 -0.00001 1.91794 D73 1.77282 0.00000 0.00000 0.00003 0.00003 1.77285 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.59240 0.00000 0.00000 0.00000 0.00000 -2.59240 D76 -1.91797 0.00000 0.00000 0.00003 0.00003 -1.91794 D77 2.59240 0.00000 0.00000 0.00000 0.00000 2.59240 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 0.64757 0.00000 0.00000 0.00001 0.00001 0.64757 D80 -1.28041 0.00000 0.00000 0.00000 0.00000 -1.28041 D81 2.44533 0.00000 0.00000 0.00000 0.00000 2.44533 D82 -2.16065 0.00000 0.00000 0.00000 0.00000 -2.16065 D83 -0.18716 0.00000 0.00000 -0.00001 -0.00001 -0.18717 D84 2.47175 0.00000 0.00000 -0.00001 -0.00001 2.47174 D85 -0.64759 0.00000 0.00000 0.00002 0.00002 -0.64757 D86 1.28037 0.00000 0.00000 0.00004 0.00004 1.28041 D87 -2.44536 0.00000 0.00000 0.00003 0.00003 -2.44533 D88 2.16066 0.00000 0.00000 0.00000 0.00000 2.16065 D89 0.18716 0.00000 0.00000 0.00001 0.00001 0.18717 D90 -2.47175 0.00000 0.00000 0.00001 0.00001 -2.47174 D91 -1.78327 0.00000 0.00000 0.00002 0.00002 -1.78325 D92 2.37602 0.00000 0.00000 0.00002 0.00002 2.37604 D93 0.30142 0.00000 0.00000 0.00002 0.00002 0.30144 D94 1.78326 0.00000 0.00000 -0.00002 -0.00002 1.78325 D95 -2.37602 0.00000 0.00000 -0.00001 -0.00001 -2.37604 D96 -0.30143 0.00000 0.00000 -0.00001 -0.00001 -0.30144 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000054 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-3.494197D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0889 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5146 -DE/DX = 0.0 ! ! R6 R(2,16) 2.301 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0889 -DE/DX = 0.0 ! ! R9 R(3,12) 1.5146 -DE/DX = 0.0 ! ! R10 R(3,15) 2.301 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0871 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0983 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0987 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5577 -DE/DX = 0.0 ! ! R15 R(10,19) 2.34 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0983 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0987 -DE/DX = 0.0 ! ! R18 R(13,18) 2.34 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3834 -DE/DX = 0.0 ! ! R20 R(15,18) 1.0814 -DE/DX = 0.0 ! ! R21 R(15,22) 1.3929 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0814 -DE/DX = 0.0 ! ! R23 R(16,23) 1.3929 -DE/DX = 0.0 ! ! R24 R(17,20) 1.1045 -DE/DX = 0.0 ! ! R25 R(17,21) 1.0936 -DE/DX = 0.0 ! ! R26 R(17,22) 1.4205 -DE/DX = 0.0 ! ! R27 R(17,23) 1.4205 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5411 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1309 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7622 -DE/DX = 0.0 ! ! A4 A(1,2,6) 119.0004 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.6689 -DE/DX = 0.0 ! ! A6 A(1,2,16) 97.3166 -DE/DX = 0.0 ! ! A7 A(6,2,9) 115.9485 -DE/DX = 0.0 ! ! A8 A(6,2,16) 99.4807 -DE/DX = 0.0 ! ! A9 A(9,2,16) 94.1905 -DE/DX = 0.0 ! ! A10 A(4,3,7) 119.0004 -DE/DX = 0.0 ! ! A11 A(4,3,12) 120.6686 -DE/DX = 0.0 ! ! A12 A(4,3,15) 97.3169 -DE/DX = 0.0 ! ! A13 A(7,3,12) 115.9486 -DE/DX = 0.0 ! ! A14 A(7,3,15) 99.4804 -DE/DX = 0.0 ! ! A15 A(12,3,15) 94.191 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.541 -DE/DX = 0.0 ! ! A17 A(1,4,8) 119.7622 -DE/DX = 0.0 ! ! A18 A(3,4,8) 120.1309 -DE/DX = 0.0 ! ! A19 A(2,9,10) 110.1648 -DE/DX = 0.0 ! ! A20 A(2,9,11) 108.0582 -DE/DX = 0.0 ! ! A21 A(2,9,12) 112.8253 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.3238 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.9629 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.1841 -DE/DX = 0.0 ! ! A25 A(9,10,19) 101.5924 -DE/DX = 0.0 ! ! A26 A(3,12,9) 112.8253 -DE/DX = 0.0 ! ! A27 A(3,12,13) 110.1649 -DE/DX = 0.0 ! ! A28 A(3,12,14) 108.0581 -DE/DX = 0.0 ! ! A29 A(9,12,13) 110.9629 -DE/DX = 0.0 ! ! A30 A(9,12,14) 109.184 -DE/DX = 0.0 ! ! A31 A(13,12,14) 105.3239 -DE/DX = 0.0 ! ! A32 A(12,13,18) 101.591 -DE/DX = 0.0 ! ! A33 A(3,15,16) 107.0506 -DE/DX = 0.0 ! ! A34 A(3,15,18) 88.5816 -DE/DX = 0.0 ! ! A35 A(3,15,22) 102.264 -DE/DX = 0.0 ! ! A36 A(16,15,18) 127.2473 -DE/DX = 0.0 ! ! A37 A(16,15,22) 108.9511 -DE/DX = 0.0 ! ! A38 A(18,15,22) 116.4619 -DE/DX = 0.0 ! ! A39 A(2,16,15) 107.0504 -DE/DX = 0.0 ! ! A40 A(2,16,19) 88.581 -DE/DX = 0.0 ! ! A41 A(2,16,23) 102.2645 -DE/DX = 0.0 ! ! A42 A(15,16,19) 127.2474 -DE/DX = 0.0 ! ! A43 A(15,16,23) 108.9511 -DE/DX = 0.0 ! ! A44 A(19,16,23) 116.4619 -DE/DX = 0.0 ! ! A45 A(20,17,21) 110.5834 -DE/DX = 0.0 ! ! A46 A(20,17,22) 109.8905 -DE/DX = 0.0 ! ! A47 A(20,17,23) 109.8905 -DE/DX = 0.0 ! ! A48 A(21,17,22) 109.5611 -DE/DX = 0.0 ! ! A49 A(21,17,23) 109.5611 -DE/DX = 0.0 ! ! A50 A(22,17,23) 107.2923 -DE/DX = 0.0 ! ! A51 A(13,18,15) 104.0166 -DE/DX = 0.0 ! ! A52 A(10,19,16) 104.0162 -DE/DX = 0.0 ! ! A53 A(15,22,17) 105.8376 -DE/DX = 0.0 ! ! A54 A(16,23,17) 105.8376 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) -171.1562 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 33.2871 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) -66.024 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -5.4548 -DE/DX = 0.0 ! ! D5 D(5,1,2,9) -161.0114 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) 99.6775 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0003 -DE/DX = 0.0 ! ! D8 D(2,1,4,8) 165.7553 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.7558 -DE/DX = 0.0 ! ! D10 D(5,1,4,8) -0.0002 -DE/DX = 0.0 ! ! D11 D(1,2,9,10) -156.1548 -DE/DX = 0.0 ! ! D12 D(1,2,9,11) 89.2724 -DE/DX = 0.0 ! ! D13 D(1,2,9,12) -31.5394 -DE/DX = 0.0 ! ! D14 D(6,2,9,10) 47.5788 -DE/DX = 0.0 ! ! D15 D(6,2,9,11) -66.9939 -DE/DX = 0.0 ! ! D16 D(6,2,9,12) 172.1943 -DE/DX = 0.0 ! ! D17 D(16,2,9,10) -55.0907 -DE/DX = 0.0 ! ! D18 D(16,2,9,11) -169.6634 -DE/DX = 0.0 ! ! D19 D(16,2,9,12) 69.5248 -DE/DX = 0.0 ! ! D20 D(1,2,16,15) 57.0963 -DE/DX = 0.0 ! ! D21 D(1,2,16,19) -174.1715 -DE/DX = 0.0 ! ! D22 D(1,2,16,23) -57.3787 -DE/DX = 0.0 ! ! D23 D(6,2,16,15) 178.228 -DE/DX = 0.0 ! ! D24 D(6,2,16,19) -53.0398 -DE/DX = 0.0 ! ! D25 D(6,2,16,23) 63.753 -DE/DX = 0.0 ! ! D26 D(9,2,16,15) -64.5753 -DE/DX = 0.0 ! ! D27 D(9,2,16,19) 64.1569 -DE/DX = 0.0 ! ! D28 D(9,2,16,23) -179.0502 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 171.1564 -DE/DX = 0.0 ! ! D30 D(7,3,4,8) 5.4549 -DE/DX = 0.0 ! ! D31 D(12,3,4,1) -33.2875 -DE/DX = 0.0 ! ! D32 D(12,3,4,8) 161.0109 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) 66.0243 -DE/DX = 0.0 ! ! D34 D(15,3,4,8) -99.6772 -DE/DX = 0.0 ! ! D35 D(4,3,12,9) 31.5419 -DE/DX = 0.0 ! ! D36 D(4,3,12,13) 156.1574 -DE/DX = 0.0 ! ! D37 D(4,3,12,14) -89.2697 -DE/DX = 0.0 ! ! D38 D(7,3,12,9) -172.1924 -DE/DX = 0.0 ! ! D39 D(7,3,12,13) -47.5769 -DE/DX = 0.0 ! ! D40 D(7,3,12,14) 66.996 -DE/DX = 0.0 ! ! D41 D(15,3,12,9) -69.5229 -DE/DX = 0.0 ! ! D42 D(15,3,12,13) 55.0926 -DE/DX = 0.0 ! ! D43 D(15,3,12,14) 169.6655 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) -57.0951 -DE/DX = 0.0 ! ! D45 D(4,3,15,18) 174.1726 -DE/DX = 0.0 ! ! D46 D(4,3,15,22) 57.3797 -DE/DX = 0.0 ! ! D47 D(7,3,15,16) -178.2268 -DE/DX = 0.0 ! ! D48 D(7,3,15,18) 53.0409 -DE/DX = 0.0 ! ! D49 D(7,3,15,22) -63.752 -DE/DX = 0.0 ! ! D50 D(12,3,15,16) 64.5763 -DE/DX = 0.0 ! ! D51 D(12,3,15,18) -64.156 -DE/DX = 0.0 ! ! D52 D(12,3,15,22) 179.0511 -DE/DX = 0.0 ! ! D53 D(2,9,10,19) 35.5106 -DE/DX = 0.0 ! ! D54 D(11,9,10,19) 151.8076 -DE/DX = 0.0 ! ! D55 D(12,9,10,19) -90.168 -DE/DX = 0.0 ! ! D56 D(2,9,12,3) -0.0016 -DE/DX = 0.0 ! ! D57 D(2,9,12,13) -124.1798 -DE/DX = 0.0 ! ! D58 D(2,9,12,14) 120.1657 -DE/DX = 0.0 ! ! D59 D(10,9,12,3) 124.1764 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) -0.0018 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) -115.6563 -DE/DX = 0.0 ! ! D62 D(11,9,12,3) -120.1691 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) 115.6527 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) -0.0018 -DE/DX = 0.0 ! ! D65 D(9,10,19,16) 19.5678 -DE/DX = 0.0 ! ! D66 D(3,12,13,18) -35.5124 -DE/DX = 0.0 ! ! D67 D(9,12,13,18) 90.1663 -DE/DX = 0.0 ! ! D68 D(14,12,13,18) -151.8093 -DE/DX = 0.0 ! ! D69 D(12,13,18,15) -19.5647 -DE/DX = 0.0 ! ! D70 D(3,15,16,2) -0.0007 -DE/DX = 0.0 ! ! D71 D(3,15,16,19) -101.5759 -DE/DX = 0.0 ! ! D72 D(3,15,16,23) 109.8904 -DE/DX = 0.0 ! ! D73 D(18,15,16,2) 101.5753 -DE/DX = 0.0 ! ! D74 D(18,15,16,19) 0.0002 -DE/DX = 0.0 ! ! D75 D(18,15,16,23) -148.5335 -DE/DX = 0.0 ! ! D76 D(22,15,16,2) -109.8914 -DE/DX = 0.0 ! ! D77 D(22,15,16,19) 148.5334 -DE/DX = 0.0 ! ! D78 D(22,15,16,23) -0.0003 -DE/DX = 0.0 ! ! D79 D(3,15,18,13) 37.1028 -DE/DX = 0.0 ! ! D80 D(16,15,18,13) -73.3621 -DE/DX = 0.0 ! ! D81 D(22,15,18,13) 140.107 -DE/DX = 0.0 ! ! D82 D(3,15,22,17) -123.7961 -DE/DX = 0.0 ! ! D83 D(16,15,22,17) -10.7232 -DE/DX = 0.0 ! ! D84 D(18,15,22,17) 141.6209 -DE/DX = 0.0 ! ! D85 D(2,16,19,10) -37.1043 -DE/DX = 0.0 ! ! D86 D(15,16,19,10) 73.3599 -DE/DX = 0.0 ! ! D87 D(23,16,19,10) -140.1087 -DE/DX = 0.0 ! ! D88 D(2,16,23,17) 123.7965 -DE/DX = 0.0 ! ! D89 D(15,16,23,17) 10.7236 -DE/DX = 0.0 ! ! D90 D(19,16,23,17) -141.6209 -DE/DX = 0.0 ! ! D91 D(20,17,22,15) -102.1736 -DE/DX = 0.0 ! ! D92 D(21,17,22,15) 136.1359 -DE/DX = 0.0 ! ! D93 D(23,17,22,15) 17.2703 -DE/DX = 0.0 ! ! D94 D(20,17,23,16) 102.1735 -DE/DX = 0.0 ! ! D95 D(21,17,23,16) -136.1361 -DE/DX = 0.0 ! ! D96 D(22,17,23,16) -17.2705 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.511013 0.511246 0.000736 2 6 0 -5.800481 1.171852 -1.179039 3 6 0 -5.800486 -1.560926 -1.178882 4 6 0 -5.511012 -0.900185 0.000817 5 1 0 -5.067535 1.050919 0.833691 6 1 0 -5.661648 2.250793 -1.227724 7 1 0 -5.661655 -2.639873 -1.227444 8 1 0 -5.067530 -1.439763 0.833832 9 6 0 -6.780617 0.584237 -2.173096 10 1 0 -6.580921 0.977105 -3.179118 11 1 0 -7.785596 0.945311 -1.914577 12 6 0 -6.780635 -0.973422 -2.172990 13 1 0 -6.580980 -1.366431 -3.178965 14 1 0 -7.785615 -1.334436 -1.914390 15 6 0 -3.942153 -0.886313 -2.356221 16 6 0 -3.942140 0.497089 -2.356292 17 6 0 -2.110214 -0.194573 -1.259231 18 1 0 -4.247558 -1.540877 -3.161023 19 1 0 -4.247533 1.151579 -3.161157 20 1 0 -1.203190 -0.194611 -1.889538 21 1 0 -1.841717 -0.194523 -0.199134 22 8 0 -2.900589 -1.338628 -1.549618 23 8 0 -2.900571 0.949466 -1.549730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382774 0.000000 3 C 2.401914 2.732778 0.000000 4 C 1.411431 2.401915 1.382774 0.000000 5 H 1.087076 2.145441 3.377781 2.167293 0.000000 6 H 2.134908 1.088926 3.814560 3.385362 2.458069 7 H 3.385361 3.814560 1.088926 2.134908 4.268865 8 H 2.167293 3.377781 2.145442 1.087076 2.490682 9 C 2.518485 1.514630 2.559461 2.922551 3.491877 10 H 3.387211 2.155766 3.324398 3.844595 4.289338 11 H 3.005090 2.129088 3.280721 3.499760 3.866780 12 C 2.922544 2.559461 1.514630 2.518481 4.009090 13 H 3.844606 3.324419 2.155767 3.387216 4.922957 14 H 3.499724 3.280698 2.129086 3.005065 4.542007 15 C 3.157489 3.012504 2.301007 2.831455 3.898063 16 C 2.831456 2.301013 3.012502 3.157482 3.427716 17 C 3.694743 3.935940 3.935923 3.694731 3.831100 18 H 3.975455 3.701180 2.518109 3.464684 4.831926 19 H 3.464676 2.518105 3.701184 3.975449 4.079382 20 H 4.756964 4.848414 4.848400 4.756954 4.888813 21 H 3.741896 4.301048 4.301025 3.741880 3.608845 22 O 3.555270 3.853468 2.931939 3.067636 4.010705 23 O 3.067636 2.931953 3.853454 3.555251 3.222844 6 7 8 9 10 6 H 0.000000 7 H 4.890666 0.000000 8 H 4.268864 2.458071 0.000000 9 C 2.218835 3.541358 4.009097 0.000000 10 H 2.505051 4.211485 4.922943 1.098319 0.000000 11 H 2.585963 4.223366 4.542049 1.098722 1.746801 12 C 3.541359 2.218836 3.491874 1.557659 2.203800 13 H 4.211511 2.505044 4.289342 2.203800 2.343536 14 H 4.223342 2.585974 3.866757 2.181343 2.897248 15 C 3.751213 2.702924 3.427714 3.202019 3.333553 16 C 2.702934 3.751208 3.898049 2.845717 2.805463 17 C 4.312018 4.311988 3.831074 4.822277 5.004600 18 H 4.484870 2.635563 4.079393 3.450869 3.432950 19 H 2.635556 4.484874 4.831914 2.777527 2.339971 20 H 5.127948 5.127923 4.888791 5.638679 5.652957 21 H 4.650747 4.650709 3.608811 5.375474 5.719534 22 O 4.539935 3.069287 3.222840 4.375015 4.643569 23 O 3.069314 4.539913 4.010673 3.946737 4.025003 11 12 13 14 15 11 H 0.000000 12 C 2.181343 0.000000 13 H 2.897227 1.098319 0.000000 14 H 2.279747 1.098722 1.746802 0.000000 15 C 4.280414 2.845723 2.805500 3.894641 0.000000 16 C 3.894633 3.202040 3.333613 4.280428 1.383402 17 C 5.825699 4.822282 5.004636 5.825693 2.244526 18 H 4.500274 2.777534 2.340003 3.756935 1.081403 19 H 3.756913 3.450900 3.433026 4.500303 2.212280 20 H 6.680428 5.638687 5.653000 6.680430 2.863244 21 H 6.290601 5.375473 5.719561 6.290583 3.089244 22 O 5.404893 3.946737 4.025025 4.898628 1.392859 23 O 4.898632 4.375026 4.643619 5.404891 2.259515 16 17 18 19 20 16 C 0.000000 17 C 2.244525 0.000000 18 H 2.212279 3.161896 0.000000 19 H 1.081403 3.161896 2.692456 0.000000 20 H 2.863242 1.104527 3.563324 3.563323 0.000000 21 H 3.089244 1.093570 4.046421 4.046421 1.806982 22 O 2.259515 1.420521 2.109942 3.257676 2.074966 23 O 1.392858 1.420521 3.257675 2.109942 2.074966 21 22 23 21 H 0.000000 22 O 2.062521 0.000000 23 O 2.062521 2.288095 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813632 0.705725 1.466751 2 6 0 -1.102835 1.366391 0.286944 3 6 0 -1.102819 -1.366388 0.286959 4 6 0 -0.813620 -0.705706 1.466759 5 1 0 -0.370349 1.245358 2.299836 6 1 0 -0.963999 2.445335 0.238347 7 1 0 -0.963968 -2.445331 0.238372 8 1 0 -0.370325 -1.245324 2.299847 9 6 0 -2.082738 0.778820 -0.707368 10 1 0 -1.882815 1.171741 -1.713323 11 1 0 -3.087779 1.139872 -0.449060 12 6 0 -2.082745 -0.778840 -0.707343 13 1 0 -1.882856 -1.171794 -1.713293 14 1 0 -3.087781 -1.139875 -0.448993 15 6 0 0.755779 -0.691699 -0.889919 16 6 0 0.755781 0.691703 -0.889918 17 6 0 2.587461 -0.000002 0.207527 18 1 0 0.450564 -1.346223 -1.694825 19 1 0 0.450568 1.346233 -1.694819 20 1 0 3.494630 0.000000 -0.422573 21 1 0 2.855715 -0.000005 1.267685 22 8 0 1.797162 -1.144048 -0.083101 23 8 0 1.797162 1.144047 -0.083094 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534301 0.9990733 0.9274467 ********************************************************************** 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 -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14567 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74710 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84782 0.84912 0.85912 0.86661 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96228 0.97337 0.98561 1.01136 Alpha virt. eigenvalues -- 1.05344 1.07612 1.12043 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19962 1.20299 1.25152 1.28997 Alpha virt. eigenvalues -- 1.31433 1.32933 1.39992 1.41504 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56387 1.58416 Alpha virt. eigenvalues -- 1.62900 1.64403 1.67985 1.73242 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85800 1.87090 1.89382 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96129 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01317 2.01547 2.02324 2.05926 2.07782 Alpha virt. eigenvalues -- 2.09883 2.11357 2.18123 2.18372 2.23785 Alpha virt. eigenvalues -- 2.26190 2.27823 2.27963 2.31629 2.31861 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45989 2.46407 Alpha virt. eigenvalues -- 2.48233 2.51090 2.55041 2.59078 2.63365 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76759 2.80346 2.88869 2.89675 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01188 4.12433 4.12774 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36077 4.37992 4.44863 Alpha virt. eigenvalues -- 4.50901 4.60327 4.87096 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863739 0.567555 -0.040453 0.513846 0.366954 -0.038391 2 C 0.567555 4.996751 -0.023076 -0.040453 -0.049076 0.361728 3 C -0.040453 -0.023076 4.996753 0.567553 0.005863 0.000197 4 C 0.513846 -0.040453 0.567553 4.863744 -0.050071 0.007059 5 H 0.366954 -0.049076 0.005863 -0.050071 0.612035 -0.007911 6 H -0.038391 0.361728 0.000197 0.007059 -0.007911 0.610156 7 H 0.007059 0.000197 0.361728 -0.038391 -0.000146 -0.000003 8 H -0.050070 0.005863 -0.049076 0.366955 -0.007056 -0.000146 9 C -0.024796 0.371239 -0.035091 -0.030117 0.005622 -0.053191 10 H 0.003489 -0.037709 0.001629 0.000899 -0.000185 -0.001211 11 H -0.005806 -0.034289 0.002205 0.001827 -0.000064 -0.000542 12 C -0.030117 -0.035092 0.371238 -0.024796 -0.000116 0.005215 13 H 0.000899 0.001629 -0.037709 0.003490 0.000016 -0.000165 14 H 0.001827 0.002205 -0.034290 -0.005806 -0.000002 -0.000109 15 C -0.027140 -0.005099 0.108689 -0.014279 0.000247 0.000944 16 C -0.014278 0.108688 -0.005099 -0.027140 0.000046 -0.008926 17 C 0.002093 0.001062 0.001062 0.002094 0.000109 -0.000074 18 H 0.001155 0.001567 -0.025388 -0.000241 0.000012 -0.000045 19 H -0.000242 -0.025388 0.001567 0.001155 -0.000105 0.000007 20 H 0.000173 -0.000104 -0.000104 0.000173 0.000002 0.000000 21 H -0.000027 0.000223 0.000223 -0.000027 0.000088 0.000003 22 O 0.002495 -0.000063 -0.020446 0.001625 -0.000013 -0.000014 23 O 0.001625 -0.020446 -0.000063 0.002495 0.000455 0.000694 7 8 9 10 11 12 1 C 0.007059 -0.050070 -0.024796 0.003489 -0.005806 -0.030117 2 C 0.000197 0.005863 0.371239 -0.037709 -0.034289 -0.035092 3 C 0.361728 -0.049076 -0.035091 0.001629 0.002205 0.371238 4 C -0.038391 0.366955 -0.030117 0.000899 0.001827 -0.024796 5 H -0.000146 -0.007056 0.005622 -0.000185 -0.000064 -0.000116 6 H -0.000003 -0.000146 -0.053191 -0.001211 -0.000542 0.005215 7 H 0.610156 -0.007911 0.005215 -0.000165 -0.000109 -0.053191 8 H -0.007911 0.612034 -0.000116 0.000016 -0.000002 0.005622 9 C 0.005215 -0.000116 5.075083 0.356911 0.368641 0.329149 10 H -0.000165 0.000016 0.356911 0.625247 -0.043450 -0.028744 11 H -0.000109 -0.000002 0.368641 -0.043450 0.601473 -0.035154 12 C -0.053191 0.005622 0.329149 -0.028744 -0.035154 5.075082 13 H -0.001212 -0.000185 -0.028744 -0.011487 0.004711 0.356912 14 H -0.000542 -0.000064 -0.035154 0.004711 -0.010679 0.368642 15 C -0.008926 0.000046 -0.008677 0.000464 0.000388 -0.016332 16 C 0.000944 0.000247 -0.016331 -0.005289 0.002106 -0.008677 17 C -0.000074 0.000109 0.000003 -0.000011 0.000000 0.000003 18 H 0.000007 -0.000105 0.000177 -0.000511 0.000014 -0.002066 19 H -0.000045 0.000012 -0.002066 0.007913 -0.000275 0.000177 20 H 0.000000 0.000002 0.000003 0.000001 0.000000 0.000003 21 H 0.000003 0.000088 -0.000003 -0.000001 0.000000 -0.000003 22 O 0.000695 0.000455 0.000172 -0.000004 -0.000001 0.000367 23 O -0.000014 -0.000013 0.000367 0.000142 -0.000024 0.000172 13 14 15 16 17 18 1 C 0.000899 0.001827 -0.027140 -0.014278 0.002093 0.001155 2 C 0.001629 0.002205 -0.005099 0.108688 0.001062 0.001567 3 C -0.037709 -0.034290 0.108689 -0.005099 0.001062 -0.025388 4 C 0.003490 -0.005806 -0.014279 -0.027140 0.002094 -0.000241 5 H 0.000016 -0.000002 0.000247 0.000046 0.000109 0.000012 6 H -0.000165 -0.000109 0.000944 -0.008926 -0.000074 -0.000045 7 H -0.001212 -0.000542 -0.008926 0.000944 -0.000074 0.000007 8 H -0.000185 -0.000064 0.000046 0.000247 0.000109 -0.000105 9 C -0.028744 -0.035154 -0.008677 -0.016331 0.000003 0.000177 10 H -0.011487 0.004711 0.000464 -0.005289 -0.000011 -0.000511 11 H 0.004711 -0.010679 0.000388 0.002106 0.000000 0.000014 12 C 0.356912 0.368642 -0.016332 -0.008677 0.000003 -0.002066 13 H 0.625245 -0.043449 -0.005288 0.000464 -0.000011 0.007912 14 H -0.043449 0.601473 0.002106 0.000388 0.000000 -0.000275 15 C -0.005288 0.002106 4.925827 0.511378 -0.062514 0.363412 16 C 0.000464 0.000388 0.511378 4.925826 -0.062514 -0.045551 17 C -0.000011 0.000000 -0.062514 -0.062514 4.653400 0.005511 18 H 0.007912 -0.000275 0.363412 -0.045551 0.005511 0.566952 19 H -0.000511 0.000014 -0.045551 0.363411 0.005511 -0.000242 20 H 0.000001 0.000000 0.005053 0.005053 0.344924 0.000721 21 H -0.000001 0.000000 0.005086 0.005086 0.370048 -0.000316 22 O 0.000142 -0.000024 0.232651 -0.040897 0.265670 -0.034866 23 O -0.000004 -0.000001 -0.040897 0.232651 0.265670 0.002095 19 20 21 22 23 1 C -0.000242 0.000173 -0.000027 0.002495 0.001625 2 C -0.025388 -0.000104 0.000223 -0.000063 -0.020446 3 C 0.001567 -0.000104 0.000223 -0.020446 -0.000063 4 C 0.001155 0.000173 -0.000027 0.001625 0.002495 5 H -0.000105 0.000002 0.000088 -0.000013 0.000455 6 H 0.000007 0.000000 0.000003 -0.000014 0.000694 7 H -0.000045 0.000000 0.000003 0.000695 -0.000014 8 H 0.000012 0.000002 0.000088 0.000455 -0.000013 9 C -0.002066 0.000003 -0.000003 0.000172 0.000367 10 H 0.007913 0.000001 -0.000001 -0.000004 0.000142 11 H -0.000275 0.000000 0.000000 -0.000001 -0.000024 12 C 0.000177 0.000003 -0.000003 0.000367 0.000172 13 H -0.000511 0.000001 -0.000001 0.000142 -0.000004 14 H 0.000014 0.000000 0.000000 -0.000024 -0.000001 15 C -0.045551 0.005053 0.005086 0.232651 -0.040897 16 C 0.363411 0.005053 0.005086 -0.040897 0.232651 17 C 0.005511 0.344924 0.370048 0.265670 0.265670 18 H -0.000242 0.000721 -0.000316 -0.034866 0.002095 19 H 0.566952 0.000721 -0.000316 0.002095 -0.034866 20 H 0.000721 0.685953 -0.067647 -0.050471 -0.050471 21 H -0.000316 -0.067647 0.603076 -0.034082 -0.034081 22 O 0.002095 -0.050471 -0.034082 8.198869 -0.046016 23 O -0.034866 -0.050471 -0.034081 -0.046016 8.198868 Mulliken charges: 1 1 C -0.101593 2 C -0.147911 3 C -0.147911 4 C -0.101594 5 H 0.123298 6 H 0.124724 7 H 0.124724 8 H 0.123298 9 C -0.278294 10 H 0.127345 11 H 0.149027 12 C -0.278294 13 H 0.127345 14 H 0.149027 15 C 0.078412 16 C 0.078412 17 C 0.207925 18 H 0.160069 19 H 0.160070 20 H 0.126015 21 H 0.152578 22 O -0.478338 23 O -0.478337 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021705 2 C -0.023187 3 C -0.023187 4 C 0.021704 9 C -0.001922 12 C -0.001921 15 C 0.238481 16 C 0.238482 17 C 0.486519 22 O -0.478338 23 O -0.478337 Electronic spatial extent (au): = 1485.1466 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.0000 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5575 YY= -66.3031 ZZ= -62.1439 XY= 0.0000 XZ= 2.8243 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4440 YY= -2.3016 ZZ= 1.8576 XY= 0.0000 XZ= 2.8243 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7695 YYY= 0.0001 ZZZ= -0.9039 XYY= -4.0792 XXY= 0.0000 XXZ= 0.4500 XZZ= 11.0204 YZZ= 0.0000 YYZ= -2.8063 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8765 YYYY= -453.5180 ZZZZ= -374.8193 XXXY= 0.0000 XXXZ= 18.8571 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= 10.3961 ZZZY= 0.0003 XXYY= -281.2176 XXZZ= -255.2232 YYZZ= -134.5002 XXYZ= -0.0002 YYXZ= 1.1866 ZZXY= 0.0000 N-N= 6.491486336048D+02 E-N=-2.463405036859D+03 KE= 4.958693267292D+02 1|1| IMPERIAL COLLEGE-CHWS-274|FTS|RB3LYP|6-31G(d)|C9H12O2|SJ1815|05-F eb-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine||SJ1815_DioxoleTS_Endo_B3LYP||0,1|C,-5.51 10125377,0.5112456566,0.0007361287|C,-5.8004813595,1.1718521919,-1.179 0390575|C,-5.8004860945,-1.5609262143,-1.1788816387|C,-5.511011543,-0. 900185426,0.0008171631|H,-5.0675352612,1.0509190904,0.8336914668|H,-5. 6616481323,2.250793355,-1.2277242405|H,-5.661655364,-2.6398731252,-1.2 274444856|H,-5.0675299305,-1.4397626582,0.833832484|C,-6.780616573,0.5 842370825,-2.173095526|H,-6.5809211448,0.9771046054,-3.1791176351|H,-7 .7855956502,0.9453107971,-1.9145768201|C,-6.7806353338,-0.9734222268,- 2.1729899657|H,-6.5809802717,-1.3664309058,-3.1789648975|H,-7.78561503 ,-1.3344363743,-1.9143900581|C,-3.9421534348,-0.8863128089,-2.35622099 97|C,-3.9421399048,0.4970889582,-2.3562915275|C,-2.1102137101,-0.19457 29758,-1.2592305342|H,-4.2475575514,-1.5408767161,-3.1610227422|H,-4.2 475331645,1.1515790461,-3.1611574494|H,-1.2031897776,-0.1946106898,-1. 8895383841|H,-1.8417167366,-0.1945227951,-0.1991343909|O,-2.9005886331 ,-1.3386284324,-1.5496177913|O,-2.9005708709,0.9494664954,-1.549730098 4||Version=EM64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=5.281e-009| RMSF=1.111e-006|Dipole=-0.0503388,-0.00002,-0.4264688|Quadrupole=0.331 0625,-1.711156,1.3800935,0.0000917,2.100027,0.0001373|PG=C01 [X(C9H12O 2)]||@ FIREWORKS ENDED AND SPECTATORS GONE AWAY.... AH, HOW VAST AND DARK SHIKI Job cpu time: 0 days 0 hours 10 minutes 57.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 05 13:57:13 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=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=1,25=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=2,8=2,9=2,10=2,18=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: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Dioxole_EndoTS_B3LYP.chk" --------------------------- SJ1815_DioxoleTS_Endo_B3LYP --------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-5.5110125377,0.5112456566,0.0007361287 C,0,-5.8004813595,1.1718521919,-1.1790390575 C,0,-5.8004860945,-1.5609262143,-1.1788816387 C,0,-5.511011543,-0.900185426,0.0008171631 H,0,-5.0675352612,1.0509190904,0.8336914668 H,0,-5.6616481323,2.250793355,-1.2277242405 H,0,-5.661655364,-2.6398731252,-1.2274444856 H,0,-5.0675299305,-1.4397626582,0.833832484 C,0,-6.780616573,0.5842370825,-2.173095526 H,0,-6.5809211448,0.9771046054,-3.1791176351 H,0,-7.7855956502,0.9453107971,-1.9145768201 C,0,-6.7806353338,-0.9734222268,-2.1729899657 H,0,-6.5809802717,-1.3664309058,-3.1789648975 H,0,-7.78561503,-1.3344363743,-1.9143900581 C,0,-3.9421534348,-0.8863128089,-2.3562209997 C,0,-3.9421399048,0.4970889582,-2.3562915275 C,0,-2.1102137101,-0.1945729758,-1.2592305342 H,0,-4.2475575514,-1.5408767161,-3.1610227422 H,0,-4.2475331645,1.1515790461,-3.1611574494 H,0,-1.2031897776,-0.1946106898,-1.8895383841 H,0,-1.8417167366,-0.1945227951,-0.1991343909 O,0,-2.9005886331,-1.3386284324,-1.5496177913 O,0,-2.9005708709,0.9494664954,-1.5497300984 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4114 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0889 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.5146 calculate D2E/DX2 analytically ! ! R6 R(2,16) 2.301 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3828 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0889 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.5146 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.301 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0871 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0983 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0987 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5577 calculate D2E/DX2 analytically ! ! R15 R(10,19) 2.34 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0983 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0987 calculate D2E/DX2 analytically ! ! R18 R(13,18) 2.34 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.3834 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.0814 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.3929 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0814 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.3929 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.1045 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.0936 calculate D2E/DX2 analytically ! ! R26 R(17,22) 1.4205 calculate D2E/DX2 analytically ! ! R27 R(17,23) 1.4205 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.5411 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1309 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7622 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 119.0004 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.6689 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 97.3166 calculate D2E/DX2 analytically ! ! A7 A(6,2,9) 115.9485 calculate D2E/DX2 analytically ! ! A8 A(6,2,16) 99.4807 calculate D2E/DX2 analytically ! ! A9 A(9,2,16) 94.1905 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 119.0004 calculate D2E/DX2 analytically ! ! A11 A(4,3,12) 120.6686 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 97.3169 calculate D2E/DX2 analytically ! ! A13 A(7,3,12) 115.9486 calculate D2E/DX2 analytically ! ! A14 A(7,3,15) 99.4804 calculate D2E/DX2 analytically ! ! A15 A(12,3,15) 94.191 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.541 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 119.7622 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 120.1309 calculate D2E/DX2 analytically ! ! A19 A(2,9,10) 110.1648 calculate D2E/DX2 analytically ! ! A20 A(2,9,11) 108.0582 calculate D2E/DX2 analytically ! ! A21 A(2,9,12) 112.8253 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.3238 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.9629 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.1841 calculate D2E/DX2 analytically ! ! A25 A(9,10,19) 101.5924 calculate D2E/DX2 analytically ! ! A26 A(3,12,9) 112.8253 calculate D2E/DX2 analytically ! ! A27 A(3,12,13) 110.1649 calculate D2E/DX2 analytically ! ! A28 A(3,12,14) 108.0581 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 110.9629 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 109.184 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 105.3239 calculate D2E/DX2 analytically ! ! A32 A(12,13,18) 101.591 calculate D2E/DX2 analytically ! ! A33 A(3,15,16) 107.0506 calculate D2E/DX2 analytically ! ! A34 A(3,15,18) 88.5816 calculate D2E/DX2 analytically ! ! A35 A(3,15,22) 102.264 calculate D2E/DX2 analytically ! ! A36 A(16,15,18) 127.2473 calculate D2E/DX2 analytically ! ! A37 A(16,15,22) 108.9511 calculate D2E/DX2 analytically ! ! A38 A(18,15,22) 116.4619 calculate D2E/DX2 analytically ! ! A39 A(2,16,15) 107.0504 calculate D2E/DX2 analytically ! ! A40 A(2,16,19) 88.581 calculate D2E/DX2 analytically ! ! A41 A(2,16,23) 102.2645 calculate D2E/DX2 analytically ! ! A42 A(15,16,19) 127.2474 calculate D2E/DX2 analytically ! ! A43 A(15,16,23) 108.9511 calculate D2E/DX2 analytically ! ! A44 A(19,16,23) 116.4619 calculate D2E/DX2 analytically ! ! A45 A(20,17,21) 110.5834 calculate D2E/DX2 analytically ! ! A46 A(20,17,22) 109.8905 calculate D2E/DX2 analytically ! ! A47 A(20,17,23) 109.8905 calculate D2E/DX2 analytically ! ! A48 A(21,17,22) 109.5611 calculate D2E/DX2 analytically ! ! A49 A(21,17,23) 109.5611 calculate D2E/DX2 analytically ! ! A50 A(22,17,23) 107.2923 calculate D2E/DX2 analytically ! ! A51 A(13,18,15) 104.0166 calculate D2E/DX2 analytically ! ! A52 A(10,19,16) 104.0162 calculate D2E/DX2 analytically ! ! A53 A(15,22,17) 105.8376 calculate D2E/DX2 analytically ! ! A54 A(16,23,17) 105.8376 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) -171.1562 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) 33.2871 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) -66.024 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -5.4548 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,9) -161.0114 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) 99.6775 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0003 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,8) 165.7553 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -165.7558 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,8) -0.0002 calculate D2E/DX2 analytically ! ! D11 D(1,2,9,10) -156.1548 calculate D2E/DX2 analytically ! ! D12 D(1,2,9,11) 89.2724 calculate D2E/DX2 analytically ! ! D13 D(1,2,9,12) -31.5394 calculate D2E/DX2 analytically ! ! D14 D(6,2,9,10) 47.5788 calculate D2E/DX2 analytically ! ! D15 D(6,2,9,11) -66.9939 calculate D2E/DX2 analytically ! ! D16 D(6,2,9,12) 172.1943 calculate D2E/DX2 analytically ! ! D17 D(16,2,9,10) -55.0907 calculate D2E/DX2 analytically ! ! D18 D(16,2,9,11) -169.6634 calculate D2E/DX2 analytically ! ! D19 D(16,2,9,12) 69.5248 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,15) 57.0963 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,19) -174.1715 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,23) -57.3787 calculate D2E/DX2 analytically ! ! D23 D(6,2,16,15) 178.228 calculate D2E/DX2 analytically ! ! D24 D(6,2,16,19) -53.0398 calculate D2E/DX2 analytically ! ! D25 D(6,2,16,23) 63.753 calculate D2E/DX2 analytically ! ! D26 D(9,2,16,15) -64.5753 calculate D2E/DX2 analytically ! ! D27 D(9,2,16,19) 64.1569 calculate D2E/DX2 analytically ! ! D28 D(9,2,16,23) -179.0502 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 171.1564 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,8) 5.4549 calculate D2E/DX2 analytically ! ! D31 D(12,3,4,1) -33.2875 calculate D2E/DX2 analytically ! ! D32 D(12,3,4,8) 161.0109 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) 66.0243 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,8) -99.6772 calculate D2E/DX2 analytically ! ! D35 D(4,3,12,9) 31.5419 calculate D2E/DX2 analytically ! ! D36 D(4,3,12,13) 156.1574 calculate D2E/DX2 analytically ! ! D37 D(4,3,12,14) -89.2697 calculate D2E/DX2 analytically ! ! D38 D(7,3,12,9) -172.1924 calculate D2E/DX2 analytically ! ! D39 D(7,3,12,13) -47.5769 calculate D2E/DX2 analytically ! ! D40 D(7,3,12,14) 66.996 calculate D2E/DX2 analytically ! ! D41 D(15,3,12,9) -69.5229 calculate D2E/DX2 analytically ! ! D42 D(15,3,12,13) 55.0926 calculate D2E/DX2 analytically ! ! D43 D(15,3,12,14) 169.6655 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) -57.0951 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,18) 174.1726 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,22) 57.3797 calculate D2E/DX2 analytically ! ! D47 D(7,3,15,16) -178.2268 calculate D2E/DX2 analytically ! ! D48 D(7,3,15,18) 53.0409 calculate D2E/DX2 analytically ! ! D49 D(7,3,15,22) -63.752 calculate D2E/DX2 analytically ! ! D50 D(12,3,15,16) 64.5763 calculate D2E/DX2 analytically ! ! D51 D(12,3,15,18) -64.156 calculate D2E/DX2 analytically ! ! D52 D(12,3,15,22) 179.0511 calculate D2E/DX2 analytically ! ! D53 D(2,9,10,19) 35.5106 calculate D2E/DX2 analytically ! ! D54 D(11,9,10,19) 151.8076 calculate D2E/DX2 analytically ! ! D55 D(12,9,10,19) -90.168 calculate D2E/DX2 analytically ! ! D56 D(2,9,12,3) -0.0016 calculate D2E/DX2 analytically ! ! D57 D(2,9,12,13) -124.1798 calculate D2E/DX2 analytically ! ! D58 D(2,9,12,14) 120.1657 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,3) 124.1764 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) -0.0018 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) -115.6563 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,3) -120.1691 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) 115.6527 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) -0.0018 calculate D2E/DX2 analytically ! ! D65 D(9,10,19,16) 19.5678 calculate D2E/DX2 analytically ! ! D66 D(3,12,13,18) -35.5124 calculate D2E/DX2 analytically ! ! D67 D(9,12,13,18) 90.1663 calculate D2E/DX2 analytically ! ! D68 D(14,12,13,18) -151.8093 calculate D2E/DX2 analytically ! ! D69 D(12,13,18,15) -19.5647 calculate D2E/DX2 analytically ! ! D70 D(3,15,16,2) -0.0007 calculate D2E/DX2 analytically ! ! D71 D(3,15,16,19) -101.5759 calculate D2E/DX2 analytically ! ! D72 D(3,15,16,23) 109.8904 calculate D2E/DX2 analytically ! ! D73 D(18,15,16,2) 101.5753 calculate D2E/DX2 analytically ! ! D74 D(18,15,16,19) 0.0002 calculate D2E/DX2 analytically ! ! D75 D(18,15,16,23) -148.5335 calculate D2E/DX2 analytically ! ! D76 D(22,15,16,2) -109.8914 calculate D2E/DX2 analytically ! ! D77 D(22,15,16,19) 148.5334 calculate D2E/DX2 analytically ! ! D78 D(22,15,16,23) -0.0003 calculate D2E/DX2 analytically ! ! D79 D(3,15,18,13) 37.1028 calculate D2E/DX2 analytically ! ! D80 D(16,15,18,13) -73.3621 calculate D2E/DX2 analytically ! ! D81 D(22,15,18,13) 140.107 calculate D2E/DX2 analytically ! ! D82 D(3,15,22,17) -123.7961 calculate D2E/DX2 analytically ! ! D83 D(16,15,22,17) -10.7232 calculate D2E/DX2 analytically ! ! D84 D(18,15,22,17) 141.6209 calculate D2E/DX2 analytically ! ! D85 D(2,16,19,10) -37.1043 calculate D2E/DX2 analytically ! ! D86 D(15,16,19,10) 73.3599 calculate D2E/DX2 analytically ! ! D87 D(23,16,19,10) -140.1087 calculate D2E/DX2 analytically ! ! D88 D(2,16,23,17) 123.7965 calculate D2E/DX2 analytically ! ! D89 D(15,16,23,17) 10.7236 calculate D2E/DX2 analytically ! ! D90 D(19,16,23,17) -141.6209 calculate D2E/DX2 analytically ! ! D91 D(20,17,22,15) -102.1736 calculate D2E/DX2 analytically ! ! D92 D(21,17,22,15) 136.1359 calculate D2E/DX2 analytically ! ! D93 D(23,17,22,15) 17.2703 calculate D2E/DX2 analytically ! ! D94 D(20,17,23,16) 102.1735 calculate D2E/DX2 analytically ! ! D95 D(21,17,23,16) -136.1361 calculate D2E/DX2 analytically ! ! D96 D(22,17,23,16) -17.2705 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 -5.511013 0.511246 0.000736 2 6 0 -5.800481 1.171852 -1.179039 3 6 0 -5.800486 -1.560926 -1.178882 4 6 0 -5.511012 -0.900185 0.000817 5 1 0 -5.067535 1.050919 0.833691 6 1 0 -5.661648 2.250793 -1.227724 7 1 0 -5.661655 -2.639873 -1.227444 8 1 0 -5.067530 -1.439763 0.833832 9 6 0 -6.780617 0.584237 -2.173096 10 1 0 -6.580921 0.977105 -3.179118 11 1 0 -7.785596 0.945311 -1.914577 12 6 0 -6.780635 -0.973422 -2.172990 13 1 0 -6.580980 -1.366431 -3.178965 14 1 0 -7.785615 -1.334436 -1.914390 15 6 0 -3.942153 -0.886313 -2.356221 16 6 0 -3.942140 0.497089 -2.356292 17 6 0 -2.110214 -0.194573 -1.259231 18 1 0 -4.247558 -1.540877 -3.161023 19 1 0 -4.247533 1.151579 -3.161157 20 1 0 -1.203190 -0.194611 -1.889538 21 1 0 -1.841717 -0.194523 -0.199134 22 8 0 -2.900589 -1.338628 -1.549618 23 8 0 -2.900571 0.949466 -1.549730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382774 0.000000 3 C 2.401914 2.732778 0.000000 4 C 1.411431 2.401915 1.382774 0.000000 5 H 1.087076 2.145441 3.377781 2.167293 0.000000 6 H 2.134908 1.088926 3.814560 3.385362 2.458069 7 H 3.385361 3.814560 1.088926 2.134908 4.268865 8 H 2.167293 3.377781 2.145442 1.087076 2.490682 9 C 2.518485 1.514630 2.559461 2.922551 3.491877 10 H 3.387211 2.155766 3.324398 3.844595 4.289338 11 H 3.005090 2.129088 3.280721 3.499760 3.866780 12 C 2.922544 2.559461 1.514630 2.518481 4.009090 13 H 3.844606 3.324419 2.155767 3.387216 4.922957 14 H 3.499724 3.280698 2.129086 3.005065 4.542007 15 C 3.157489 3.012504 2.301007 2.831455 3.898063 16 C 2.831456 2.301013 3.012502 3.157482 3.427716 17 C 3.694743 3.935940 3.935923 3.694731 3.831100 18 H 3.975455 3.701180 2.518109 3.464684 4.831926 19 H 3.464676 2.518105 3.701184 3.975449 4.079382 20 H 4.756964 4.848414 4.848400 4.756954 4.888813 21 H 3.741896 4.301048 4.301025 3.741880 3.608845 22 O 3.555270 3.853468 2.931939 3.067636 4.010705 23 O 3.067636 2.931953 3.853454 3.555251 3.222844 6 7 8 9 10 6 H 0.000000 7 H 4.890666 0.000000 8 H 4.268864 2.458071 0.000000 9 C 2.218835 3.541358 4.009097 0.000000 10 H 2.505051 4.211485 4.922943 1.098319 0.000000 11 H 2.585963 4.223366 4.542049 1.098722 1.746801 12 C 3.541359 2.218836 3.491874 1.557659 2.203800 13 H 4.211511 2.505044 4.289342 2.203800 2.343536 14 H 4.223342 2.585974 3.866757 2.181343 2.897248 15 C 3.751213 2.702924 3.427714 3.202019 3.333553 16 C 2.702934 3.751208 3.898049 2.845717 2.805463 17 C 4.312018 4.311988 3.831074 4.822277 5.004600 18 H 4.484870 2.635563 4.079393 3.450869 3.432950 19 H 2.635556 4.484874 4.831914 2.777527 2.339971 20 H 5.127948 5.127923 4.888791 5.638679 5.652957 21 H 4.650747 4.650709 3.608811 5.375474 5.719534 22 O 4.539935 3.069287 3.222840 4.375015 4.643569 23 O 3.069314 4.539913 4.010673 3.946737 4.025003 11 12 13 14 15 11 H 0.000000 12 C 2.181343 0.000000 13 H 2.897227 1.098319 0.000000 14 H 2.279747 1.098722 1.746802 0.000000 15 C 4.280414 2.845723 2.805500 3.894641 0.000000 16 C 3.894633 3.202040 3.333613 4.280428 1.383402 17 C 5.825699 4.822282 5.004636 5.825693 2.244526 18 H 4.500274 2.777534 2.340003 3.756935 1.081403 19 H 3.756913 3.450900 3.433026 4.500303 2.212280 20 H 6.680428 5.638687 5.653000 6.680430 2.863244 21 H 6.290601 5.375473 5.719561 6.290583 3.089244 22 O 5.404893 3.946737 4.025025 4.898628 1.392859 23 O 4.898632 4.375026 4.643619 5.404891 2.259515 16 17 18 19 20 16 C 0.000000 17 C 2.244525 0.000000 18 H 2.212279 3.161896 0.000000 19 H 1.081403 3.161896 2.692456 0.000000 20 H 2.863242 1.104527 3.563324 3.563323 0.000000 21 H 3.089244 1.093570 4.046421 4.046421 1.806982 22 O 2.259515 1.420521 2.109942 3.257676 2.074966 23 O 1.392858 1.420521 3.257675 2.109942 2.074966 21 22 23 21 H 0.000000 22 O 2.062521 0.000000 23 O 2.062521 2.288095 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813632 0.705725 1.466751 2 6 0 -1.102835 1.366391 0.286944 3 6 0 -1.102819 -1.366388 0.286959 4 6 0 -0.813620 -0.705706 1.466759 5 1 0 -0.370349 1.245358 2.299836 6 1 0 -0.963999 2.445335 0.238347 7 1 0 -0.963968 -2.445331 0.238372 8 1 0 -0.370325 -1.245324 2.299847 9 6 0 -2.082738 0.778820 -0.707368 10 1 0 -1.882815 1.171741 -1.713323 11 1 0 -3.087779 1.139872 -0.449060 12 6 0 -2.082745 -0.778840 -0.707343 13 1 0 -1.882856 -1.171794 -1.713293 14 1 0 -3.087781 -1.139875 -0.448993 15 6 0 0.755779 -0.691699 -0.889919 16 6 0 0.755781 0.691703 -0.889918 17 6 0 2.587461 -0.000002 0.207527 18 1 0 0.450564 -1.346223 -1.694825 19 1 0 0.450568 1.346233 -1.694819 20 1 0 3.494630 0.000000 -0.422573 21 1 0 2.855715 -0.000005 1.267685 22 8 0 1.797162 -1.144048 -0.083101 23 8 0 1.797162 1.144047 -0.083094 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534301 0.9990733 0.9274467 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 649.1486336048 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\Exercise 2 TS comp\SJ1815_Dioxole_EndoTS_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) = -500.490586539 A.U. after 1 cycles NFock= 1 Conv=0.35D-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= 1.28D+02 6.57D+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= 2.61D+01 8.84D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.71D-13 9.62D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.35D-16 3.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 407 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 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 -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14567 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74710 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84782 0.84912 0.85912 0.86661 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96228 0.97337 0.98561 1.01136 Alpha virt. eigenvalues -- 1.05344 1.07612 1.12043 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19962 1.20299 1.25152 1.28997 Alpha virt. eigenvalues -- 1.31433 1.32933 1.39992 1.41504 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56387 1.58416 Alpha virt. eigenvalues -- 1.62900 1.64403 1.67985 1.73242 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85800 1.87090 1.89382 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96129 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01317 2.01547 2.02324 2.05926 2.07782 Alpha virt. eigenvalues -- 2.09883 2.11357 2.18123 2.18372 2.23785 Alpha virt. eigenvalues -- 2.26190 2.27823 2.27963 2.31629 2.31861 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45989 2.46407 Alpha virt. eigenvalues -- 2.48233 2.51090 2.55041 2.59078 2.63365 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76759 2.80346 2.88868 2.89675 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01188 4.12433 4.12774 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36077 4.37992 4.44863 Alpha virt. eigenvalues -- 4.50901 4.60327 4.87096 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863739 0.567555 -0.040453 0.513847 0.366954 -0.038391 2 C 0.567555 4.996752 -0.023076 -0.040453 -0.049076 0.361728 3 C -0.040453 -0.023076 4.996754 0.567553 0.005863 0.000197 4 C 0.513847 -0.040453 0.567553 4.863743 -0.050071 0.007059 5 H 0.366954 -0.049076 0.005863 -0.050071 0.612035 -0.007911 6 H -0.038391 0.361728 0.000197 0.007059 -0.007911 0.610156 7 H 0.007059 0.000197 0.361728 -0.038391 -0.000146 -0.000003 8 H -0.050070 0.005863 -0.049076 0.366955 -0.007056 -0.000146 9 C -0.024796 0.371239 -0.035091 -0.030117 0.005622 -0.053191 10 H 0.003489 -0.037709 0.001629 0.000899 -0.000185 -0.001211 11 H -0.005806 -0.034289 0.002205 0.001827 -0.000064 -0.000542 12 C -0.030117 -0.035092 0.371238 -0.024796 -0.000116 0.005215 13 H 0.000899 0.001629 -0.037709 0.003490 0.000016 -0.000165 14 H 0.001827 0.002205 -0.034290 -0.005806 -0.000002 -0.000109 15 C -0.027140 -0.005099 0.108689 -0.014279 0.000247 0.000944 16 C -0.014278 0.108688 -0.005099 -0.027140 0.000046 -0.008926 17 C 0.002093 0.001062 0.001062 0.002094 0.000109 -0.000074 18 H 0.001155 0.001567 -0.025388 -0.000241 0.000012 -0.000045 19 H -0.000242 -0.025388 0.001567 0.001155 -0.000105 0.000007 20 H 0.000173 -0.000104 -0.000104 0.000173 0.000002 0.000000 21 H -0.000027 0.000223 0.000223 -0.000027 0.000088 0.000003 22 O 0.002495 -0.000063 -0.020446 0.001625 -0.000013 -0.000014 23 O 0.001625 -0.020446 -0.000063 0.002495 0.000455 0.000694 7 8 9 10 11 12 1 C 0.007059 -0.050070 -0.024796 0.003489 -0.005806 -0.030117 2 C 0.000197 0.005863 0.371239 -0.037709 -0.034289 -0.035092 3 C 0.361728 -0.049076 -0.035091 0.001629 0.002205 0.371238 4 C -0.038391 0.366955 -0.030117 0.000899 0.001827 -0.024796 5 H -0.000146 -0.007056 0.005622 -0.000185 -0.000064 -0.000116 6 H -0.000003 -0.000146 -0.053191 -0.001211 -0.000542 0.005215 7 H 0.610156 -0.007911 0.005215 -0.000165 -0.000109 -0.053191 8 H -0.007911 0.612034 -0.000116 0.000016 -0.000002 0.005622 9 C 0.005215 -0.000116 5.075082 0.356911 0.368641 0.329149 10 H -0.000165 0.000016 0.356911 0.625247 -0.043450 -0.028744 11 H -0.000109 -0.000002 0.368641 -0.043450 0.601473 -0.035154 12 C -0.053191 0.005622 0.329149 -0.028744 -0.035154 5.075082 13 H -0.001212 -0.000185 -0.028744 -0.011487 0.004711 0.356912 14 H -0.000542 -0.000064 -0.035154 0.004711 -0.010679 0.368642 15 C -0.008926 0.000046 -0.008677 0.000464 0.000388 -0.016332 16 C 0.000944 0.000247 -0.016331 -0.005289 0.002106 -0.008677 17 C -0.000074 0.000109 0.000003 -0.000011 0.000000 0.000003 18 H 0.000007 -0.000105 0.000177 -0.000511 0.000014 -0.002066 19 H -0.000045 0.000012 -0.002066 0.007913 -0.000275 0.000177 20 H 0.000000 0.000002 0.000003 0.000001 0.000000 0.000003 21 H 0.000003 0.000088 -0.000003 -0.000001 0.000000 -0.000003 22 O 0.000695 0.000455 0.000172 -0.000004 -0.000001 0.000367 23 O -0.000014 -0.000013 0.000367 0.000142 -0.000024 0.000172 13 14 15 16 17 18 1 C 0.000899 0.001827 -0.027140 -0.014278 0.002093 0.001155 2 C 0.001629 0.002205 -0.005099 0.108688 0.001062 0.001567 3 C -0.037709 -0.034290 0.108689 -0.005099 0.001062 -0.025388 4 C 0.003490 -0.005806 -0.014279 -0.027140 0.002094 -0.000241 5 H 0.000016 -0.000002 0.000247 0.000046 0.000109 0.000012 6 H -0.000165 -0.000109 0.000944 -0.008926 -0.000074 -0.000045 7 H -0.001212 -0.000542 -0.008926 0.000944 -0.000074 0.000007 8 H -0.000185 -0.000064 0.000046 0.000247 0.000109 -0.000105 9 C -0.028744 -0.035154 -0.008677 -0.016331 0.000003 0.000177 10 H -0.011487 0.004711 0.000464 -0.005289 -0.000011 -0.000511 11 H 0.004711 -0.010679 0.000388 0.002106 0.000000 0.000014 12 C 0.356912 0.368642 -0.016332 -0.008677 0.000003 -0.002066 13 H 0.625245 -0.043449 -0.005288 0.000464 -0.000011 0.007912 14 H -0.043449 0.601473 0.002106 0.000388 0.000000 -0.000275 15 C -0.005288 0.002106 4.925827 0.511379 -0.062514 0.363412 16 C 0.000464 0.000388 0.511379 4.925826 -0.062514 -0.045551 17 C -0.000011 0.000000 -0.062514 -0.062514 4.653399 0.005511 18 H 0.007912 -0.000275 0.363412 -0.045551 0.005511 0.566952 19 H -0.000511 0.000014 -0.045551 0.363411 0.005511 -0.000242 20 H 0.000001 0.000000 0.005053 0.005053 0.344924 0.000721 21 H -0.000001 0.000000 0.005086 0.005086 0.370048 -0.000316 22 O 0.000142 -0.000024 0.232650 -0.040897 0.265670 -0.034866 23 O -0.000004 -0.000001 -0.040897 0.232651 0.265670 0.002095 19 20 21 22 23 1 C -0.000242 0.000173 -0.000027 0.002495 0.001625 2 C -0.025388 -0.000104 0.000223 -0.000063 -0.020446 3 C 0.001567 -0.000104 0.000223 -0.020446 -0.000063 4 C 0.001155 0.000173 -0.000027 0.001625 0.002495 5 H -0.000105 0.000002 0.000088 -0.000013 0.000455 6 H 0.000007 0.000000 0.000003 -0.000014 0.000694 7 H -0.000045 0.000000 0.000003 0.000695 -0.000014 8 H 0.000012 0.000002 0.000088 0.000455 -0.000013 9 C -0.002066 0.000003 -0.000003 0.000172 0.000367 10 H 0.007913 0.000001 -0.000001 -0.000004 0.000142 11 H -0.000275 0.000000 0.000000 -0.000001 -0.000024 12 C 0.000177 0.000003 -0.000003 0.000367 0.000172 13 H -0.000511 0.000001 -0.000001 0.000142 -0.000004 14 H 0.000014 0.000000 0.000000 -0.000024 -0.000001 15 C -0.045551 0.005053 0.005086 0.232650 -0.040897 16 C 0.363411 0.005053 0.005086 -0.040897 0.232651 17 C 0.005511 0.344924 0.370048 0.265670 0.265670 18 H -0.000242 0.000721 -0.000316 -0.034866 0.002095 19 H 0.566952 0.000721 -0.000316 0.002095 -0.034866 20 H 0.000721 0.685953 -0.067647 -0.050471 -0.050471 21 H -0.000316 -0.067647 0.603076 -0.034082 -0.034081 22 O 0.002095 -0.050471 -0.034082 8.198870 -0.046016 23 O -0.034866 -0.050471 -0.034081 -0.046016 8.198868 Mulliken charges: 1 1 C -0.101592 2 C -0.147911 3 C -0.147912 4 C -0.101593 5 H 0.123298 6 H 0.124724 7 H 0.124724 8 H 0.123298 9 C -0.278294 10 H 0.127345 11 H 0.149027 12 C -0.278293 13 H 0.127345 14 H 0.149027 15 C 0.078412 16 C 0.078413 17 C 0.207926 18 H 0.160069 19 H 0.160070 20 H 0.126015 21 H 0.152578 22 O -0.478338 23 O -0.478338 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021706 2 C -0.023187 3 C -0.023187 4 C 0.021704 9 C -0.001922 12 C -0.001921 15 C 0.238481 16 C 0.238482 17 C 0.486519 22 O -0.478338 23 O -0.478338 APT charges: 1 1 C -0.068050 2 C 0.096365 3 C 0.096368 4 C -0.068056 5 H 0.007986 6 H -0.023348 7 H -0.023348 8 H 0.007986 9 C 0.094285 10 H -0.045913 11 H -0.051916 12 C 0.094285 13 H -0.045912 14 H -0.051916 15 C 0.311547 16 C 0.311550 17 C 0.812945 18 H 0.010277 19 H 0.010276 20 H -0.128396 21 H -0.052745 22 O -0.647135 23 O -0.647136 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060064 2 C 0.073016 3 C 0.073020 4 C -0.060070 9 C -0.003543 12 C -0.003543 15 C 0.321824 16 C 0.321826 17 C 0.631804 22 O -0.647135 23 O -0.647136 Electronic spatial extent (au): = 1485.1466 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.0000 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5575 YY= -66.3031 ZZ= -62.1439 XY= 0.0000 XZ= 2.8243 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4440 YY= -2.3016 ZZ= 1.8576 XY= 0.0000 XZ= 2.8243 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7695 YYY= 0.0001 ZZZ= -0.9039 XYY= -4.0792 XXY= 0.0000 XXZ= 0.4500 XZZ= 11.0204 YZZ= 0.0000 YYZ= -2.8063 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8764 YYYY= -453.5180 ZZZZ= -374.8192 XXXY= 0.0000 XXXZ= 18.8571 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= 10.3961 ZZZY= 0.0003 XXYY= -281.2176 XXZZ= -255.2231 YYZZ= -134.5002 XXYZ= -0.0002 YYXZ= 1.1866 ZZXY= 0.0000 N-N= 6.491486336048D+02 E-N=-2.463405044576D+03 KE= 4.958693301396D+02 Exact polarizability: 113.355 0.000 96.187 -1.770 0.000 95.221 Approx polarizability: 162.475 0.000 175.999 -16.891 0.000 166.126 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 --- -520.9560 -6.4479 -4.7198 -4.6653 -0.0008 -0.0005 Low frequencies --- -0.0003 65.8704 111.1125 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1841357 6.7632556 5.4547941 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 -- -520.9560 65.8600 111.1118 Red. masses -- 7.0572 3.4200 2.2871 Frc consts -- 1.1285 0.0087 0.0166 IR Inten -- 0.5114 0.3410 1.2875 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 0.08 -0.09 0.01 0.07 0.00 -0.02 2 6 0.28 -0.09 -0.21 0.12 -0.04 0.03 0.03 0.00 -0.01 3 6 0.28 0.09 -0.21 -0.12 -0.04 -0.03 0.03 0.00 -0.01 4 6 0.01 0.06 0.03 -0.08 -0.09 -0.01 0.07 0.00 -0.02 5 1 -0.20 0.00 0.10 0.16 -0.15 0.02 0.11 0.00 -0.04 6 1 0.13 -0.06 -0.10 0.21 -0.05 0.05 0.03 0.00 -0.02 7 1 0.13 0.06 -0.10 -0.21 -0.05 -0.05 0.03 0.00 -0.02 8 1 -0.20 0.00 0.10 -0.16 -0.15 -0.02 0.11 0.00 -0.04 9 6 0.00 0.00 -0.01 -0.02 0.07 0.11 -0.02 0.00 0.04 10 1 -0.11 -0.01 -0.03 -0.20 0.21 0.13 -0.06 0.00 0.03 11 1 0.06 0.02 0.15 0.01 0.01 0.33 -0.01 0.00 0.08 12 6 0.00 0.00 -0.01 0.02 0.07 -0.11 -0.02 0.00 0.04 13 1 -0.11 0.01 -0.03 0.20 0.21 -0.13 -0.06 0.00 0.03 14 1 0.06 -0.02 0.15 -0.01 0.01 -0.33 -0.01 0.00 0.08 15 6 -0.28 -0.10 0.23 0.03 -0.08 0.07 0.00 0.00 -0.06 16 6 -0.28 0.10 0.23 -0.03 -0.08 -0.07 0.00 0.00 -0.06 17 6 -0.02 0.00 -0.02 0.00 0.11 0.00 -0.13 0.00 0.24 18 1 0.21 0.16 -0.19 0.08 -0.19 0.14 0.00 0.00 -0.06 19 1 0.21 -0.16 -0.19 -0.08 -0.19 -0.14 0.00 0.00 -0.06 20 1 -0.01 0.00 0.01 0.00 0.03 0.00 0.13 0.00 0.62 21 1 -0.03 0.00 -0.01 0.00 0.26 0.00 -0.55 0.00 0.35 22 8 -0.01 0.00 -0.02 0.01 0.06 0.17 0.00 -0.01 -0.08 23 8 -0.01 0.00 -0.02 -0.01 0.06 -0.17 0.00 0.01 -0.08 4 5 6 A A A Frequencies -- 131.8399 162.6135 167.6329 Red. masses -- 4.4019 2.6033 4.6583 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0284 0.0366 1.0838 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 -0.04 0.03 0.09 -0.03 0.22 0.00 -0.13 2 6 0.24 -0.10 -0.12 0.03 0.02 -0.06 0.03 0.00 -0.08 3 6 -0.24 -0.10 0.12 -0.03 0.02 0.06 0.03 0.00 -0.08 4 6 -0.08 -0.04 0.04 -0.04 0.09 0.03 0.22 0.00 -0.13 5 1 0.13 -0.04 -0.07 0.09 0.10 -0.07 0.37 0.00 -0.21 6 1 0.32 -0.11 -0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 7 1 -0.32 -0.11 0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 8 1 -0.13 -0.04 0.07 -0.09 0.10 0.07 0.37 0.00 -0.21 9 6 0.14 -0.02 -0.08 -0.11 -0.01 0.09 -0.08 0.00 0.03 10 1 0.22 -0.16 -0.11 -0.40 0.13 0.09 -0.18 0.00 0.01 11 1 0.20 0.18 -0.12 -0.09 -0.18 0.39 -0.05 0.00 0.14 12 6 -0.14 -0.02 0.08 0.11 -0.01 -0.09 -0.08 0.00 0.03 13 1 -0.22 -0.16 0.11 0.40 0.13 -0.09 -0.18 0.00 0.01 14 1 -0.20 0.18 0.12 0.09 -0.18 -0.39 -0.05 0.00 0.14 15 6 0.07 0.05 -0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 16 6 -0.07 0.05 0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 17 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 -0.01 18 1 0.00 0.04 -0.03 -0.01 -0.04 -0.01 0.13 -0.02 -0.07 19 1 0.00 0.04 0.03 0.01 -0.04 0.01 0.13 0.02 -0.07 20 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.26 21 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 -0.08 22 8 0.06 0.05 -0.10 0.09 -0.05 -0.12 -0.14 0.02 0.20 23 8 -0.06 0.05 0.10 -0.09 -0.05 0.12 -0.14 -0.02 0.20 7 8 9 A A A Frequencies -- 232.5624 264.5726 391.1479 Red. masses -- 4.1732 4.1078 3.2719 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0751 0.7799 3.5608 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.03 0.05 0.01 0.08 -0.16 0.01 0.05 2 6 -0.07 0.06 0.07 0.05 0.01 0.09 0.14 -0.01 -0.04 3 6 0.07 0.06 -0.07 0.05 -0.01 0.09 0.14 0.01 -0.04 4 6 0.05 -0.01 -0.03 0.05 -0.01 0.08 -0.16 -0.01 0.05 5 1 -0.08 -0.02 0.06 0.01 0.01 0.10 -0.33 -0.02 0.16 6 1 -0.01 0.05 0.13 0.06 0.01 0.11 0.25 -0.03 -0.08 7 1 0.01 0.05 -0.13 0.06 -0.01 0.11 0.25 0.03 -0.08 8 1 0.08 -0.02 -0.06 0.01 -0.01 0.10 -0.33 0.02 0.16 9 6 0.05 0.12 -0.06 0.24 0.00 -0.07 0.01 0.01 0.10 10 1 0.28 0.05 -0.04 0.43 0.00 -0.03 -0.19 0.01 0.06 11 1 0.02 0.21 -0.29 0.18 -0.01 -0.29 0.05 -0.02 0.30 12 6 -0.05 0.12 0.06 0.24 0.00 -0.07 0.01 -0.01 0.10 13 1 -0.28 0.05 0.04 0.43 0.00 -0.03 -0.19 -0.01 0.06 14 1 -0.02 0.21 0.29 0.18 0.01 -0.29 0.05 0.02 0.30 15 6 0.08 -0.18 0.03 -0.08 0.01 -0.07 0.11 0.00 -0.17 16 6 -0.08 -0.18 -0.03 -0.08 -0.01 -0.07 0.11 0.00 -0.17 17 6 0.00 0.10 0.00 -0.15 0.00 -0.03 -0.03 0.00 -0.01 18 1 0.15 -0.25 0.05 -0.13 -0.03 -0.02 0.16 -0.03 -0.17 19 1 -0.15 -0.25 -0.05 -0.13 0.03 -0.02 0.16 0.03 -0.17 20 1 0.00 0.27 0.00 -0.18 0.00 -0.08 -0.08 0.00 -0.07 21 1 0.00 0.13 0.00 -0.10 0.00 -0.05 0.02 0.00 -0.03 22 8 0.20 -0.05 -0.04 -0.16 0.00 0.00 -0.05 0.01 0.04 23 8 -0.20 -0.05 0.04 -0.16 0.00 0.00 -0.05 -0.01 0.04 10 11 12 A A A Frequencies -- 527.5251 549.2890 582.5793 Red. masses -- 3.2828 5.4809 3.8359 Frc consts -- 0.5382 0.9743 0.7670 IR Inten -- 3.0242 0.0082 1.1337 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.03 -0.08 0.07 0.18 0.20 -0.12 -0.03 0.02 2 6 -0.09 0.02 0.05 0.08 0.06 0.16 0.07 -0.03 -0.04 3 6 0.09 0.02 -0.05 -0.08 0.06 -0.16 -0.07 -0.03 0.04 4 6 -0.23 -0.03 0.08 -0.07 0.18 -0.20 0.12 -0.03 -0.02 5 1 0.52 -0.08 -0.21 0.04 0.02 0.31 -0.28 0.00 0.09 6 1 0.04 0.00 -0.02 -0.09 0.07 -0.09 0.04 -0.03 0.02 7 1 -0.04 0.00 0.02 0.09 0.07 0.09 -0.04 -0.03 -0.02 8 1 -0.52 -0.08 0.21 -0.04 0.02 -0.31 0.28 0.00 -0.09 9 6 -0.01 -0.02 -0.01 0.16 -0.21 0.14 0.03 0.01 0.00 10 1 0.13 -0.05 0.01 0.25 -0.16 0.18 -0.10 0.03 -0.01 11 1 -0.07 -0.03 -0.20 0.17 -0.13 0.06 0.06 0.02 0.16 12 6 0.01 -0.02 0.01 -0.16 -0.21 -0.14 -0.03 0.01 0.00 13 1 -0.13 -0.05 -0.01 -0.25 -0.16 -0.18 0.10 0.03 0.01 14 1 0.07 -0.03 0.20 -0.17 -0.13 -0.06 -0.06 0.02 -0.16 15 6 -0.12 0.01 0.10 -0.01 -0.02 0.02 -0.20 0.01 0.22 16 6 0.12 0.01 -0.10 0.01 -0.02 -0.02 0.20 0.01 -0.22 17 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 18 1 -0.05 0.05 0.03 -0.01 -0.04 0.03 -0.36 -0.05 0.34 19 1 0.05 0.05 -0.03 0.01 -0.04 -0.03 0.36 -0.05 -0.34 20 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 0.06 0.00 21 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 22 8 0.03 0.01 -0.05 0.02 -0.01 -0.01 0.04 0.01 -0.09 23 8 -0.03 0.01 0.05 -0.02 -0.01 0.01 -0.04 0.01 0.09 13 14 15 A A A Frequencies -- 597.3800 700.9927 744.6227 Red. masses -- 5.4916 1.1696 6.5795 Frc consts -- 1.1547 0.3386 2.1494 IR Inten -- 2.4052 19.8474 1.5315 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.03 -0.22 -0.05 0.01 0.01 -0.03 0.00 0.01 2 6 0.02 0.32 -0.01 0.01 -0.04 -0.01 0.00 0.01 0.00 3 6 0.02 -0.32 -0.01 0.01 0.04 -0.01 0.00 -0.01 0.00 4 6 -0.08 -0.03 -0.22 -0.05 -0.01 0.01 -0.03 0.00 0.01 5 1 -0.04 -0.22 -0.08 0.37 -0.04 -0.18 0.20 -0.05 -0.09 6 1 0.08 0.31 0.01 0.40 -0.10 -0.21 0.17 -0.02 -0.07 7 1 0.08 -0.31 0.01 0.40 0.10 -0.21 0.17 0.02 -0.07 8 1 -0.04 0.22 -0.08 0.37 0.04 -0.18 0.20 0.05 -0.09 9 6 0.13 0.05 0.14 0.00 0.01 0.00 0.00 0.01 0.01 10 1 -0.08 -0.04 0.05 0.00 0.02 0.00 0.06 -0.02 0.01 11 1 0.09 -0.10 0.21 0.00 0.00 0.00 -0.01 0.03 -0.06 12 6 0.13 -0.05 0.14 0.00 -0.01 0.00 0.00 -0.01 0.01 13 1 -0.08 0.04 0.05 0.00 -0.02 0.00 0.06 0.02 0.01 14 1 0.09 0.10 0.21 0.00 0.00 0.00 -0.01 -0.03 -0.06 15 6 -0.06 0.02 0.08 0.01 0.02 0.02 -0.11 0.03 -0.07 16 6 -0.06 -0.02 0.08 0.01 -0.02 0.02 -0.11 -0.03 -0.07 17 6 -0.01 0.00 0.00 -0.02 0.00 0.00 0.20 0.00 0.07 18 1 -0.20 0.01 0.15 -0.25 -0.06 0.20 0.01 -0.27 0.12 19 1 -0.20 -0.01 0.15 -0.25 0.06 0.20 0.01 0.27 0.12 20 1 0.00 0.00 0.01 -0.03 0.00 -0.02 0.38 0.00 0.27 21 1 -0.02 0.00 0.00 -0.01 0.00 -0.01 0.08 0.00 0.12 22 8 0.00 -0.01 -0.01 0.00 -0.03 0.00 -0.01 0.39 0.01 23 8 0.00 0.01 -0.01 0.00 0.03 0.00 -0.01 -0.39 0.01 16 17 18 A A A Frequencies -- 781.2007 817.5846 818.3839 Red. masses -- 1.1467 1.6035 1.5531 Frc consts -- 0.4123 0.6315 0.6129 IR Inten -- 15.4342 0.9319 26.6309 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.02 -0.07 0.04 0.08 0.01 0.00 0.03 2 6 -0.01 0.04 0.01 -0.03 -0.06 0.02 -0.01 0.00 0.01 3 6 -0.01 -0.04 0.01 0.03 -0.06 -0.02 0.01 0.00 -0.01 4 6 -0.04 0.00 0.02 0.07 0.04 -0.08 -0.01 0.00 -0.03 5 1 0.27 -0.08 -0.09 0.28 -0.01 -0.07 0.13 -0.05 0.00 6 1 0.12 0.02 -0.03 0.49 -0.14 -0.29 -0.02 0.00 0.02 7 1 0.12 -0.02 -0.03 -0.49 -0.14 0.29 0.02 0.00 -0.02 8 1 0.27 0.08 -0.09 -0.28 -0.01 0.07 -0.13 -0.05 0.00 9 6 -0.02 0.02 0.03 -0.06 0.02 0.00 -0.04 0.00 -0.01 10 1 0.19 -0.10 0.02 0.10 0.02 0.04 0.06 -0.02 0.00 11 1 -0.05 0.10 -0.20 -0.10 0.01 -0.15 -0.07 -0.02 -0.11 12 6 -0.02 -0.02 0.03 0.06 0.02 0.00 0.04 0.00 0.01 13 1 0.19 0.10 0.02 -0.10 0.02 -0.04 -0.06 -0.02 0.00 14 1 -0.05 -0.10 -0.20 0.10 0.01 0.15 0.07 -0.02 0.11 15 6 -0.01 -0.02 0.00 -0.02 -0.04 -0.01 0.12 0.07 0.03 16 6 -0.01 0.02 0.00 0.02 -0.04 0.01 -0.12 0.07 -0.03 17 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 18 1 0.38 0.18 -0.33 0.01 -0.02 -0.04 -0.40 -0.20 0.48 19 1 0.38 -0.18 -0.33 -0.01 -0.02 0.04 0.40 -0.20 -0.48 20 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 21 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 22 8 0.00 -0.01 0.00 -0.03 0.04 -0.02 -0.01 -0.03 -0.01 23 8 0.00 0.01 0.00 0.03 0.04 0.02 0.01 -0.03 0.01 19 20 21 A A A Frequencies -- 837.5969 849.3857 866.8351 Red. masses -- 1.9903 1.6205 3.8470 Frc consts -- 0.8227 0.6888 1.7031 IR Inten -- 0.6371 1.7934 11.9668 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.06 -0.04 -0.01 -0.01 -0.04 0.01 0.03 2 6 0.01 0.07 0.05 -0.06 -0.06 -0.01 0.01 -0.03 0.00 3 6 0.01 -0.07 0.05 -0.06 0.06 -0.01 -0.01 -0.03 0.00 4 6 0.02 -0.01 0.06 -0.04 0.01 -0.01 0.04 0.01 -0.03 5 1 0.09 -0.02 0.05 0.26 0.01 -0.19 0.14 -0.01 -0.05 6 1 0.17 0.06 0.12 -0.23 -0.04 0.00 0.21 -0.06 -0.11 7 1 0.17 -0.06 0.12 -0.23 0.04 0.00 -0.21 -0.06 0.11 8 1 0.09 0.02 0.05 0.26 -0.01 -0.19 -0.14 -0.01 0.05 9 6 -0.02 0.12 -0.13 0.11 -0.08 0.02 -0.01 0.00 0.01 10 1 -0.34 0.41 -0.08 -0.18 0.16 0.06 0.02 0.00 0.01 11 1 -0.04 -0.18 0.22 0.09 -0.31 0.29 -0.02 0.01 -0.04 12 6 -0.02 -0.12 -0.13 0.11 0.08 0.02 0.01 0.00 -0.01 13 1 -0.34 -0.41 -0.08 -0.18 -0.16 0.06 -0.02 0.00 -0.01 14 1 -0.04 0.18 0.22 0.09 0.31 0.29 0.02 0.01 0.04 15 6 -0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.09 16 6 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.09 17 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 18 1 0.10 0.06 -0.09 0.17 0.10 -0.15 0.31 0.38 -0.16 19 1 0.10 -0.06 -0.09 0.17 -0.10 -0.15 -0.31 0.38 0.16 20 1 0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.03 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 0.11 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 -0.11 22 23 24 A A A Frequencies -- 925.8617 961.4555 961.7307 Red. masses -- 2.1421 1.2948 1.7614 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6564 0.1785 0.7977 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.05 0.05 0.02 -0.01 -0.12 -0.04 -0.03 2 6 0.08 0.13 0.03 -0.08 0.00 0.01 0.02 0.10 0.00 3 6 -0.08 0.13 -0.03 -0.08 0.00 0.01 -0.02 0.10 0.00 4 6 -0.02 -0.04 -0.05 0.05 -0.02 -0.01 0.12 -0.04 0.03 5 1 -0.10 -0.23 0.24 -0.31 0.09 0.14 0.53 -0.12 -0.32 6 1 0.26 0.11 0.08 0.40 -0.08 -0.35 -0.05 0.11 0.11 7 1 -0.26 0.11 -0.08 0.40 0.08 -0.35 0.05 0.11 -0.11 8 1 0.10 -0.23 -0.24 -0.31 -0.09 0.14 -0.53 -0.12 0.32 9 6 -0.10 -0.04 -0.11 0.02 -0.04 0.01 0.07 -0.04 0.01 10 1 -0.21 -0.25 -0.21 -0.01 0.03 0.03 -0.09 -0.06 -0.03 11 1 -0.16 -0.21 -0.12 -0.02 -0.15 0.01 0.08 -0.07 0.11 12 6 0.10 -0.04 0.11 0.02 0.04 0.01 -0.07 -0.04 -0.01 13 1 0.21 -0.25 0.21 -0.01 -0.03 0.03 0.09 -0.06 0.03 14 1 0.16 -0.21 0.12 -0.02 0.15 0.01 -0.08 -0.07 -0.11 15 6 -0.02 -0.01 0.00 0.00 0.03 0.03 0.00 -0.01 -0.02 16 6 0.02 -0.01 0.00 0.00 -0.03 0.03 0.00 -0.01 0.02 17 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.00 18 1 0.05 0.03 -0.06 0.09 0.16 -0.12 -0.03 -0.01 -0.01 19 1 -0.05 0.03 0.06 0.09 -0.16 -0.12 0.03 0.00 0.01 20 1 0.00 0.02 0.00 0.02 0.00 0.01 0.00 0.02 0.00 21 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 22 8 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.00 23 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.01 0.00 25 26 27 A A A Frequencies -- 972.1243 1008.1356 1016.8922 Red. masses -- 3.5434 1.7773 5.8221 Frc consts -- 1.9729 1.0643 3.5471 IR Inten -- 62.0241 6.3572 2.3029 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.02 0.00 0.06 0.10 0.01 -0.04 -0.03 2 6 0.00 -0.04 -0.01 0.06 -0.08 -0.02 -0.03 -0.02 0.02 3 6 0.00 -0.04 0.01 -0.06 -0.08 0.02 -0.03 0.02 0.02 4 6 -0.02 0.02 -0.02 0.00 0.06 -0.10 0.01 0.04 -0.03 5 1 0.01 0.02 0.02 0.33 -0.04 -0.01 -0.08 -0.05 0.02 6 1 -0.07 -0.03 0.00 -0.51 0.01 0.25 0.12 -0.05 0.04 7 1 0.07 -0.03 0.00 0.51 0.01 -0.25 0.12 0.05 0.04 8 1 -0.01 0.02 -0.02 -0.33 -0.04 0.01 -0.08 0.05 0.02 9 6 -0.03 0.02 -0.01 -0.06 0.03 -0.06 0.02 0.03 0.01 10 1 0.02 0.03 0.00 -0.04 0.00 -0.07 0.05 0.09 0.05 11 1 -0.02 0.03 -0.02 -0.05 0.05 -0.05 -0.01 -0.04 -0.02 12 6 0.03 0.02 0.01 0.06 0.03 0.06 0.02 -0.03 0.01 13 1 -0.02 0.03 0.00 0.04 0.00 0.07 0.05 -0.09 0.05 14 1 0.02 0.03 0.02 0.05 0.05 0.05 -0.01 0.04 -0.02 15 6 -0.05 0.00 -0.08 -0.02 -0.02 0.02 -0.21 -0.04 -0.18 16 6 0.05 0.00 0.08 0.02 -0.02 -0.02 -0.21 0.04 -0.18 17 6 0.00 0.35 0.00 0.00 -0.03 0.00 0.39 0.00 0.14 18 1 -0.38 0.25 -0.15 0.12 0.01 -0.07 -0.22 -0.12 -0.13 19 1 0.38 0.25 0.15 -0.12 0.01 0.07 -0.22 0.12 -0.13 20 1 0.00 0.23 0.00 0.00 -0.01 0.00 0.42 0.00 0.20 21 1 0.00 0.50 0.00 0.00 -0.05 0.00 0.32 0.00 0.16 22 8 -0.06 -0.17 0.02 0.01 0.02 0.00 0.00 -0.18 0.07 23 8 0.06 -0.17 -0.02 -0.01 0.02 0.00 0.00 0.18 0.07 28 29 30 A A A Frequencies -- 1024.9509 1051.8531 1072.3414 Red. masses -- 2.8537 2.0157 1.8903 Frc consts -- 1.7663 1.3140 1.2807 IR Inten -- 4.6113 5.3941 82.5859 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.12 -0.13 -0.04 -0.02 -0.05 -0.01 0.03 0.01 2 6 -0.04 -0.14 0.04 0.08 0.04 -0.04 0.04 -0.01 -0.01 3 6 -0.04 0.14 0.04 -0.08 0.04 0.04 0.04 0.01 -0.01 4 6 -0.01 0.12 -0.13 0.04 -0.02 0.05 -0.01 -0.03 0.01 5 1 -0.17 -0.11 -0.07 -0.06 -0.02 -0.04 0.03 0.10 -0.05 6 1 0.19 -0.16 0.33 -0.12 0.07 0.08 -0.13 0.02 0.06 7 1 0.19 0.16 0.33 0.12 0.07 -0.08 -0.13 -0.02 0.06 8 1 -0.17 0.11 -0.07 0.06 -0.02 0.04 0.03 -0.10 -0.05 9 6 0.03 0.15 0.05 -0.10 -0.01 0.14 -0.01 0.01 -0.01 10 1 0.18 0.30 0.14 0.40 -0.13 0.19 -0.02 -0.05 -0.04 11 1 0.04 0.18 0.05 -0.21 0.05 -0.40 0.05 0.14 0.04 12 6 0.03 -0.15 0.05 0.10 -0.01 -0.14 -0.01 -0.01 -0.01 13 1 0.18 -0.30 0.14 -0.40 -0.13 -0.19 -0.02 0.05 -0.04 14 1 0.04 -0.18 0.05 0.21 0.05 0.40 0.05 -0.14 0.04 15 6 0.02 0.02 0.03 -0.03 -0.01 -0.01 0.06 0.10 0.05 16 6 0.02 -0.02 0.03 0.03 -0.01 0.01 0.06 -0.10 0.05 17 6 -0.03 0.00 -0.02 0.00 -0.01 0.00 0.13 0.00 0.01 18 1 0.05 0.10 -0.04 -0.01 0.01 -0.03 -0.27 0.52 -0.16 19 1 0.05 -0.10 -0.04 0.01 0.01 0.03 -0.27 -0.52 -0.16 20 1 -0.03 0.00 -0.01 0.00 0.04 0.00 0.20 0.00 0.11 21 1 -0.04 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 0.05 22 8 -0.01 0.02 -0.01 0.01 0.00 0.01 -0.09 0.00 -0.03 23 8 -0.01 -0.02 -0.01 -0.01 0.00 -0.01 -0.09 0.00 -0.03 31 32 33 A A A Frequencies -- 1080.2168 1111.3765 1163.9641 Red. masses -- 3.0194 1.7462 1.5058 Frc consts -- 2.0759 1.2707 1.2019 IR Inten -- 1.4124 4.7875 9.4442 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.01 0.10 0.04 0.00 0.00 0.00 2 6 0.01 0.01 0.00 -0.04 0.00 -0.06 0.01 0.00 0.00 3 6 -0.01 0.01 0.00 -0.04 0.00 -0.06 0.01 0.00 0.00 4 6 0.01 0.00 0.01 0.01 -0.10 0.04 0.00 0.00 0.00 5 1 -0.02 0.02 -0.03 -0.04 0.46 -0.16 0.00 0.03 -0.02 6 1 0.02 0.01 0.02 -0.19 0.02 -0.24 0.01 0.00 0.05 7 1 -0.02 0.01 -0.02 -0.19 -0.02 -0.24 0.01 0.00 0.05 8 1 0.02 0.02 0.03 -0.04 -0.46 -0.16 0.00 -0.03 -0.02 9 6 0.00 0.00 0.02 0.03 0.11 0.04 0.00 0.00 0.00 10 1 0.03 -0.03 0.01 0.11 0.18 0.08 -0.02 -0.04 -0.02 11 1 -0.01 0.03 -0.05 0.08 0.24 0.07 0.01 0.02 0.01 12 6 0.00 0.00 -0.02 0.03 -0.11 0.04 0.00 0.00 0.00 13 1 -0.03 -0.03 -0.01 0.11 -0.18 0.08 -0.02 0.04 -0.02 14 1 0.01 0.03 0.05 0.08 -0.24 0.07 0.01 -0.02 0.01 15 6 0.13 0.00 0.18 -0.02 -0.01 -0.01 -0.02 0.03 -0.01 16 6 -0.13 0.00 -0.18 -0.02 0.01 -0.01 -0.02 -0.03 -0.01 17 6 0.00 0.14 0.00 -0.01 0.00 0.00 -0.04 0.00 0.18 18 1 0.60 0.07 -0.07 0.05 -0.08 0.02 -0.07 0.13 -0.07 19 1 -0.60 0.07 0.07 0.05 0.08 0.02 -0.07 -0.13 -0.07 20 1 0.00 -0.28 0.00 -0.03 0.00 -0.02 -0.46 0.00 -0.42 21 1 0.00 0.00 0.00 0.03 0.00 0.00 0.71 0.00 0.01 22 8 -0.12 -0.05 -0.09 0.01 0.00 0.00 0.03 0.02 -0.04 23 8 0.12 -0.05 0.09 0.01 0.00 0.00 0.03 -0.02 -0.04 34 35 36 A A A Frequencies -- 1187.6572 1191.3240 1198.8568 Red. masses -- 1.1788 1.1627 1.9785 Frc consts -- 0.9797 0.9723 1.6754 IR Inten -- 65.2080 0.0072 235.7660 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.00 -0.03 0.02 0.00 0.00 -0.01 2 6 0.00 0.00 0.02 -0.02 0.04 -0.06 -0.01 0.00 0.00 3 6 0.00 0.00 0.02 0.02 0.04 0.06 -0.01 0.00 0.00 4 6 -0.01 -0.02 -0.01 0.00 -0.03 -0.02 0.00 0.00 -0.01 5 1 -0.06 0.37 -0.22 0.06 -0.36 0.21 -0.03 0.21 -0.13 6 1 0.22 -0.02 0.34 -0.24 0.05 -0.49 0.13 -0.01 0.19 7 1 0.22 0.02 0.34 0.24 0.05 0.49 0.13 0.01 0.19 8 1 -0.06 -0.37 -0.22 -0.06 -0.36 -0.21 -0.03 -0.21 -0.13 9 6 0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 10 1 -0.14 -0.28 -0.14 0.02 0.07 0.03 -0.05 -0.12 -0.05 11 1 0.03 0.01 0.04 0.04 0.09 0.02 -0.04 -0.10 -0.02 12 6 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 13 1 -0.14 0.28 -0.14 -0.02 0.07 -0.03 -0.05 0.12 -0.05 14 1 0.03 -0.01 0.04 -0.04 0.09 -0.02 -0.04 0.10 -0.02 15 6 -0.03 0.01 -0.02 0.00 0.00 0.00 0.06 -0.04 0.06 16 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.06 0.04 0.06 17 6 -0.04 0.00 -0.04 0.00 0.00 0.00 0.11 0.00 0.06 18 1 -0.03 0.06 -0.07 0.03 0.00 -0.01 0.37 -0.35 0.20 19 1 -0.03 -0.06 -0.07 -0.03 0.00 0.01 0.37 0.35 0.20 20 1 0.03 0.00 0.05 0.00 -0.01 0.00 0.02 0.00 -0.05 21 1 -0.12 0.00 -0.02 0.00 0.01 0.00 0.17 0.00 0.04 22 8 0.04 0.00 0.03 0.00 0.00 0.00 -0.11 -0.03 -0.08 23 8 0.04 0.00 0.03 0.00 0.00 0.00 -0.11 0.03 -0.08 37 38 39 A A A Frequencies -- 1212.5733 1233.9237 1290.5925 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9330 0.9895 1.0718 IR Inten -- 0.3207 4.8116 3.6959 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 -0.04 -0.01 0.03 0.02 0.00 -0.01 3 6 0.00 0.00 0.00 -0.04 0.01 0.03 -0.02 0.00 0.01 4 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.01 5 1 0.00 0.01 0.00 0.02 -0.17 0.09 -0.01 -0.02 0.01 6 1 0.00 0.00 0.00 0.00 -0.02 -0.13 -0.02 0.01 -0.01 7 1 0.00 0.00 0.00 0.00 0.02 -0.13 0.02 0.01 0.01 8 1 0.00 0.01 0.00 0.02 0.17 0.09 0.01 -0.02 -0.01 9 6 0.00 0.00 0.00 0.02 0.00 -0.03 0.04 0.00 -0.03 10 1 0.00 0.00 0.00 -0.15 -0.22 -0.15 0.09 0.42 0.14 11 1 0.00 0.00 0.00 0.25 0.43 0.28 -0.16 -0.48 -0.15 12 6 0.00 0.00 0.00 0.02 0.00 -0.03 -0.04 0.00 0.03 13 1 0.00 0.00 0.00 -0.15 0.22 -0.15 -0.09 0.42 -0.14 14 1 0.00 0.00 0.00 0.25 -0.43 0.28 0.16 -0.48 0.15 15 6 -0.02 0.00 -0.03 -0.01 0.00 0.00 0.01 -0.01 0.01 16 6 0.02 0.00 0.03 -0.01 0.00 0.00 -0.01 -0.01 -0.01 17 6 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.03 -0.08 0.02 0.11 -0.06 0.01 -0.03 0.06 -0.04 19 1 -0.03 -0.08 -0.02 0.11 0.06 0.01 0.03 0.06 0.04 20 1 0.00 -0.65 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 21 1 0.00 0.74 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 22 8 0.01 0.01 -0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 23 8 -0.01 0.01 0.03 -0.01 0.01 -0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1305.0119 1324.0147 1370.2882 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9948 1.4646 IR Inten -- 0.5262 9.8586 0.9091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.05 0.06 0.01 -0.03 0.02 2 6 0.00 0.00 0.00 -0.06 -0.02 -0.08 0.01 -0.01 0.03 3 6 0.00 0.00 0.00 -0.06 0.02 -0.08 -0.01 -0.01 -0.03 4 6 0.00 0.00 0.00 0.02 0.05 0.06 -0.01 -0.03 -0.02 5 1 0.00 0.01 -0.01 0.04 -0.14 0.12 -0.03 0.23 -0.13 6 1 0.00 0.00 -0.01 -0.06 -0.02 -0.03 -0.16 -0.01 -0.28 7 1 0.00 0.00 0.01 -0.06 0.02 -0.03 0.16 -0.01 0.28 8 1 0.00 0.01 0.01 0.04 0.14 0.12 0.03 0.23 0.13 9 6 0.00 0.00 -0.01 0.06 0.13 0.05 0.05 0.08 0.05 10 1 0.00 0.07 0.02 -0.23 -0.42 -0.23 -0.18 -0.35 -0.17 11 1 -0.02 -0.06 -0.03 -0.13 -0.27 -0.14 -0.13 -0.29 -0.13 12 6 0.00 0.00 0.01 0.06 -0.13 0.05 -0.05 0.08 -0.05 13 1 0.00 0.07 -0.02 -0.23 0.42 -0.23 0.18 -0.35 0.17 14 1 0.02 -0.06 0.03 -0.13 0.27 -0.14 0.13 -0.29 0.13 15 6 -0.06 0.06 -0.05 0.02 -0.03 0.00 0.00 0.00 0.00 16 6 0.06 0.06 0.05 0.02 0.03 0.00 0.00 0.00 0.00 17 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.36 -0.46 0.22 -0.14 0.07 -0.02 -0.01 0.00 0.00 19 1 -0.36 -0.46 -0.22 -0.14 -0.07 -0.02 0.01 0.00 0.00 20 1 0.00 0.40 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 21 1 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 8 -0.02 -0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.02 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1405.1381 1459.6418 1461.2519 Red. masses -- 1.5824 1.3464 2.8435 Frc consts -- 1.8408 1.6901 3.5773 IR Inten -- 2.7881 5.4397 58.7527 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.02 0.00 0.00 0.00 -0.01 0.09 -0.05 2 6 -0.06 -0.04 -0.08 0.00 0.00 0.00 0.06 -0.06 0.05 3 6 0.06 -0.04 0.08 0.00 0.00 0.00 0.06 0.06 0.05 4 6 0.00 0.06 0.02 0.00 0.00 0.00 -0.01 -0.09 -0.05 5 1 0.06 -0.40 0.25 0.00 0.01 -0.01 -0.01 -0.12 0.08 6 1 0.15 -0.05 0.32 -0.01 0.00 -0.01 -0.18 -0.04 -0.10 7 1 -0.15 -0.05 -0.32 0.01 0.00 0.01 -0.18 0.04 -0.10 8 1 -0.06 -0.40 -0.25 0.00 0.01 0.01 -0.01 0.12 0.08 9 6 0.06 0.05 0.06 0.00 0.00 0.00 -0.01 0.07 0.00 10 1 -0.11 -0.23 -0.08 0.01 0.00 0.00 -0.02 -0.20 -0.10 11 1 -0.06 -0.18 -0.09 0.01 0.01 0.01 -0.12 -0.24 -0.05 12 6 -0.06 0.05 -0.06 0.00 0.00 0.00 -0.01 -0.07 0.00 13 1 0.11 -0.23 0.08 -0.01 0.00 0.00 -0.02 0.20 -0.10 14 1 0.06 -0.18 0.09 -0.01 0.01 -0.01 -0.12 0.24 -0.05 15 6 0.00 0.00 0.00 0.05 -0.03 0.04 -0.07 0.23 -0.01 16 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 -0.07 -0.23 -0.01 17 6 0.00 0.00 0.00 0.00 -0.12 0.00 -0.02 0.00 -0.03 18 1 0.00 0.00 0.00 -0.10 0.15 -0.05 0.41 -0.16 0.17 19 1 0.00 0.00 0.00 0.10 0.15 0.05 0.41 0.16 0.17 20 1 0.00 0.03 0.00 0.00 0.69 0.00 0.05 0.00 0.07 21 1 0.00 0.04 0.00 0.00 0.65 0.00 0.01 0.00 -0.03 22 8 0.00 0.00 0.00 -0.04 0.02 -0.02 0.02 -0.03 0.01 23 8 0.00 0.00 0.00 0.04 0.02 0.02 0.02 0.03 0.01 46 47 48 A A A Frequencies -- 1483.5657 1518.1579 1539.0042 Red. masses -- 1.8470 1.0984 1.2156 Frc consts -- 2.3951 1.4916 1.6964 IR Inten -- 9.7063 0.8049 9.8827 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.12 -0.04 0.01 -0.01 0.02 0.00 0.04 -0.02 2 6 0.06 0.00 0.13 0.00 0.01 -0.01 0.01 -0.01 0.02 3 6 0.06 0.00 0.13 0.00 0.01 0.01 0.01 0.01 0.02 4 6 -0.02 0.12 -0.04 -0.01 -0.01 -0.02 0.00 -0.04 -0.02 5 1 -0.07 0.25 -0.26 0.00 0.06 -0.02 0.00 -0.03 0.02 6 1 -0.22 0.01 -0.48 0.01 0.01 0.02 -0.02 -0.01 -0.01 7 1 -0.22 -0.01 -0.48 -0.01 0.01 -0.02 -0.02 0.01 -0.01 8 1 -0.07 -0.25 -0.26 0.00 0.06 0.02 0.00 0.03 0.02 9 6 -0.01 0.03 -0.01 0.03 -0.04 0.03 -0.04 0.04 -0.04 10 1 -0.11 -0.10 -0.09 -0.45 0.21 0.01 0.44 -0.23 -0.02 11 1 -0.06 -0.07 -0.08 -0.01 0.24 -0.43 0.00 -0.25 0.42 12 6 -0.01 -0.03 -0.01 -0.03 -0.04 -0.03 -0.04 -0.04 -0.04 13 1 -0.11 0.10 -0.09 0.45 0.21 -0.01 0.44 0.23 -0.02 14 1 -0.06 0.07 -0.08 0.01 0.24 0.43 0.00 0.25 0.42 15 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 16 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 18 1 -0.04 0.02 -0.04 -0.02 0.01 0.00 -0.07 0.03 -0.05 19 1 -0.04 -0.02 -0.04 0.02 0.01 0.00 -0.07 -0.03 -0.05 20 1 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 -0.03 21 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 1568.9751 1573.4697 1613.1408 Red. masses -- 2.6954 1.2343 3.8024 Frc consts -- 3.9094 1.8005 5.8299 IR Inten -- 18.6346 1.2019 1.7833 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.19 -0.09 0.00 0.05 -0.02 0.07 -0.12 0.21 2 6 0.03 -0.08 0.09 0.01 -0.02 0.02 -0.08 0.09 -0.21 3 6 0.03 0.08 0.09 0.01 0.02 0.02 0.08 0.09 0.21 4 6 -0.02 -0.19 -0.09 0.00 -0.05 -0.02 -0.07 -0.12 -0.21 5 1 0.01 -0.17 0.13 0.00 -0.04 0.03 0.00 0.44 -0.09 6 1 -0.03 -0.08 0.00 -0.01 -0.02 0.00 0.15 0.10 0.24 7 1 -0.03 0.08 0.00 -0.01 0.02 0.00 -0.15 0.10 -0.24 8 1 0.01 0.17 0.13 0.00 0.04 0.03 0.00 0.44 0.09 9 6 0.02 0.02 0.01 0.00 0.01 0.00 0.02 -0.01 0.03 10 1 -0.31 0.01 -0.06 -0.07 0.00 -0.02 0.21 0.00 0.07 11 1 -0.06 0.04 -0.26 -0.01 0.00 -0.06 0.03 -0.05 0.13 12 6 0.02 -0.02 0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.03 13 1 -0.31 -0.01 -0.06 -0.07 0.00 -0.02 -0.21 0.00 -0.07 14 1 -0.06 -0.04 -0.26 -0.01 0.00 -0.06 -0.03 -0.05 -0.13 15 6 0.00 -0.13 0.01 0.01 -0.05 0.01 -0.01 0.00 0.00 16 6 0.00 0.13 0.01 0.01 0.05 0.01 0.01 0.00 0.00 17 6 0.06 0.00 0.03 -0.08 0.00 -0.03 0.00 0.00 0.00 18 1 -0.08 0.05 -0.13 -0.04 0.02 -0.04 0.02 0.01 -0.02 19 1 -0.08 -0.05 -0.13 -0.04 -0.02 -0.04 -0.02 0.01 0.02 20 1 -0.23 0.00 -0.35 0.38 0.00 0.57 0.00 0.00 0.00 21 1 -0.38 0.00 0.12 0.66 0.00 -0.19 0.00 0.00 0.00 22 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.7226 3016.5217 3032.3492 Red. masses -- 1.0723 1.0614 1.0604 Frc consts -- 5.5608 5.6903 5.7451 IR Inten -- 203.6975 36.2155 76.5052 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 7 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.04 -0.03 0.02 -0.03 0.03 -0.02 10 1 0.00 0.00 0.01 0.09 0.13 -0.36 -0.10 -0.15 0.42 11 1 0.01 0.00 0.00 -0.53 0.18 0.15 0.49 -0.16 -0.14 12 6 0.00 0.00 0.00 -0.04 -0.03 -0.02 -0.03 -0.03 -0.02 13 1 0.00 0.00 0.01 -0.09 0.13 0.36 -0.10 0.15 0.42 14 1 0.01 0.00 0.00 0.53 0.18 -0.15 0.49 0.16 -0.14 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 0.01 21 1 0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4404 3058.3064 3111.4755 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9811 6.0808 6.2504 IR Inten -- 3.7194 54.7728 40.9702 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.04 0.01 -0.05 0.04 0.00 -0.05 0.00 0.00 0.00 10 1 -0.11 -0.21 0.54 -0.10 -0.19 0.49 0.00 0.00 0.00 11 1 -0.36 0.13 0.09 -0.42 0.15 0.10 0.00 0.00 0.00 12 6 -0.04 0.01 0.05 0.04 0.00 -0.05 0.00 0.00 0.00 13 1 0.11 -0.21 -0.54 -0.10 0.19 0.49 0.00 0.00 0.00 14 1 0.36 0.13 -0.08 -0.42 -0.15 0.10 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.09 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.07 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.96 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3160.3661 3163.3434 3182.8195 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3892 6.4136 6.5120 IR Inten -- 18.0084 2.4060 29.6826 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 0.01 0.01 0.01 -0.02 -0.02 -0.04 2 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 -0.03 0.00 3 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 -0.03 0.00 4 6 -0.01 0.01 -0.02 0.01 -0.01 0.01 0.02 -0.02 0.04 5 1 -0.13 -0.16 -0.24 -0.08 -0.11 -0.16 0.26 0.31 0.49 6 1 0.08 0.62 -0.03 0.09 0.67 -0.03 0.04 0.31 -0.02 7 1 -0.08 0.62 0.03 0.09 -0.67 -0.03 -0.04 0.31 0.02 8 1 0.13 -0.16 0.24 -0.08 0.11 -0.16 -0.26 0.31 -0.49 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 -0.01 11 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 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 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 0.01 14 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6522 3240.2361 3259.6182 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9028 IR Inten -- 25.2847 0.3589 8.2297 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.03 0.20 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 7 1 0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 8 1 0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 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 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 16 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.21 0.43 0.52 0.20 0.44 0.51 19 1 0.00 0.00 0.00 -0.21 0.43 -0.52 0.20 -0.44 0.51 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 21 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 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 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 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 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.883191806.415281945.92438 X 0.99964 0.00000 0.02684 Y 0.00000 1.00000 0.00000 Z -0.02684 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95343 0.99907 0.92745 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.9 (Joules/Mol) 121.38788 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.76 159.86 189.69 233.96 241.19 (Kelvin) 334.61 380.66 562.77 758.99 790.30 838.20 859.50 1008.57 1071.34 1123.97 1176.32 1177.47 1205.11 1222.07 1247.18 1332.11 1383.32 1383.71 1398.67 1450.48 1463.08 1474.67 1513.38 1542.86 1554.19 1599.02 1674.68 1708.77 1714.05 1724.89 1744.62 1775.34 1856.87 1877.62 1904.96 1971.54 2021.68 2100.10 2102.41 2134.52 2184.29 2214.28 2257.40 2263.87 2320.95 4268.45 4340.10 4362.87 4364.44 4400.22 4476.71 4547.06 4551.34 4579.36 4602.14 4661.97 4689.86 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202932 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158437 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332149 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.342 36.671 95.634 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.102 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.249 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133072D-72 -72.875914 -167.802993 Total V=0 0.126449D+17 16.101915 37.076028 Vib (Bot) 0.279821D-86 -86.553120 -199.295923 Vib (Bot) 1 0.313324D+01 0.495994 1.142067 Vib (Bot) 2 0.184286D+01 0.265491 0.611317 Vib (Bot) 3 0.154559D+01 0.189095 0.435407 Vib (Bot) 4 0.124222D+01 0.094199 0.216901 Vib (Bot) 5 0.120311D+01 0.080305 0.184909 Vib (Bot) 6 0.845952D+00 -0.072654 -0.167293 Vib (Bot) 7 0.732471D+00 -0.135209 -0.311331 Vib (Bot) 8 0.458608D+00 -0.338558 -0.779560 Vib (Bot) 9 0.303867D+00 -0.517317 -1.191166 Vib (Bot) 10 0.285896D+00 -0.543792 -1.252127 Vib (Bot) 11 0.260889D+00 -0.583545 -1.343661 Vib (Bot) 12 0.250631D+00 -0.600965 -1.383773 Vib (V=0) 0.265894D+03 2.424708 5.583097 Vib (V=0) 1 0.367288D+01 0.565007 1.300977 Vib (V=0) 2 0.240948D+01 0.381924 0.879412 Vib (V=0) 3 0.212446D+01 0.327248 0.753515 Vib (V=0) 4 0.183907D+01 0.264599 0.609261 Vib (V=0) 5 0.180287D+01 0.255965 0.589380 Vib (V=0) 6 0.148267D+01 0.171044 0.393842 Vib (V=0) 7 0.138686D+01 0.142031 0.327040 Vib (V=0) 8 0.117847D+01 0.071318 0.164217 Vib (V=0) 9 0.108509D+01 0.035467 0.081667 Vib (V=0) 10 0.107597D+01 0.031798 0.073219 Vib (V=0) 11 0.106397D+01 0.026930 0.062008 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645100D+06 5.809627 13.377160 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001031 -0.000000736 -0.000000034 2 6 0.000000890 -0.000000845 -0.000001590 3 6 0.000000873 0.000000805 -0.000001553 4 6 -0.000000994 0.000000751 -0.000000044 5 1 -0.000001029 0.000000552 0.000000895 6 1 -0.000000104 0.000000960 -0.000000478 7 1 -0.000000130 -0.000000993 -0.000000463 8 1 -0.000001053 -0.000000560 0.000000913 9 6 0.000000826 -0.000000269 0.000000154 10 1 0.000001223 0.000000568 -0.000002384 11 1 -0.000001092 0.000000570 -0.000001331 12 6 0.000000888 0.000000240 0.000000061 13 1 0.000001284 -0.000000425 -0.000002283 14 1 -0.000001054 -0.000000606 -0.000001370 15 6 -0.000002097 -0.000001609 0.000001297 16 6 -0.000002124 0.000001740 0.000001186 17 6 -0.000000074 -0.000000042 0.000002151 18 1 0.000002119 -0.000000213 -0.000000703 19 1 0.000002229 0.000000087 -0.000000680 20 1 0.000000039 -0.000000016 0.000001767 21 1 -0.000000661 0.000000007 0.000002037 22 8 0.000000603 -0.000000360 0.000001212 23 8 0.000000468 0.000000393 0.000001238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002384 RMS 0.000001109 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001624 RMS 0.000000391 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 --- -0.02815 0.00047 0.00207 0.00262 0.00320 Eigenvalues --- 0.00509 0.00839 0.01271 0.01404 0.01457 Eigenvalues --- 0.01608 0.01637 0.01909 0.02001 0.02555 Eigenvalues --- 0.02822 0.03232 0.03250 0.03519 0.03646 Eigenvalues --- 0.03880 0.03981 0.04419 0.04942 0.05117 Eigenvalues --- 0.05644 0.05955 0.06977 0.07200 0.08429 Eigenvalues --- 0.08962 0.09810 0.10320 0.11073 0.11541 Eigenvalues --- 0.11834 0.12363 0.13155 0.14699 0.17379 Eigenvalues --- 0.22024 0.23168 0.24435 0.26721 0.28153 Eigenvalues --- 0.29530 0.29696 0.31246 0.32495 0.32656 Eigenvalues --- 0.32770 0.33124 0.34547 0.35130 0.35372 Eigenvalues --- 0.35381 0.35551 0.35788 0.35961 0.40531 Eigenvalues --- 0.42060 0.42958 0.43982 Eigenvectors required to have negative eigenvalues: R10 R6 D77 D75 D90 1 -0.54416 -0.54416 -0.15998 0.15998 0.14212 D84 D31 D2 D13 D35 1 -0.14212 -0.12527 0.12527 -0.11899 0.11899 Angle between quadratic step and forces= 86.26 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001336 RMS(Int)= 0.00000000 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 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R2 2.66722 0.00000 0.00000 0.00001 0.00001 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R5 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R6 4.34828 0.00000 0.00000 0.00004 0.00004 4.34832 R7 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R8 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R9 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R10 4.34827 0.00000 0.00000 0.00005 0.00005 4.34832 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R13 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R15 4.42190 0.00000 0.00000 0.00008 0.00008 4.42199 R16 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R17 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R18 4.42197 0.00000 0.00000 0.00002 0.00002 4.42199 R19 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R20 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R21 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R22 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R23 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R24 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R25 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R26 2.68440 0.00000 0.00000 0.00000 0.00000 2.68440 R27 2.68440 0.00000 0.00000 0.00000 0.00000 2.68440 A1 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A2 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A3 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A4 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A5 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A6 1.69850 0.00000 0.00000 0.00000 0.00000 1.69849 A7 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A8 1.73627 0.00000 0.00000 0.00000 0.00000 1.73626 A9 1.64393 0.00000 0.00000 0.00000 0.00000 1.64394 A10 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A11 2.10606 0.00000 0.00000 0.00001 0.00001 2.10607 A12 1.69850 0.00000 0.00000 -0.00001 -0.00001 1.69849 A13 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A14 1.73626 0.00000 0.00000 0.00000 0.00000 1.73626 A15 1.64394 0.00000 0.00000 -0.00001 -0.00001 1.64394 A16 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A17 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A18 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A19 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A20 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A21 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A22 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A23 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A24 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A25 1.77312 0.00000 0.00000 0.00000 0.00000 1.77312 A26 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A27 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A28 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A29 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A30 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A31 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A32 1.77310 0.00000 0.00000 0.00002 0.00002 1.77312 A33 1.86839 0.00000 0.00000 0.00000 0.00000 1.86838 A34 1.54604 0.00000 0.00000 0.00001 0.00001 1.54605 A35 1.78484 0.00000 0.00000 -0.00001 -0.00001 1.78483 A36 2.22088 0.00000 0.00000 0.00000 0.00000 2.22089 A37 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A38 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A39 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A40 1.54603 0.00000 0.00000 0.00002 0.00002 1.54605 A41 1.78485 0.00000 0.00000 -0.00002 -0.00002 1.78483 A42 2.22089 0.00000 0.00000 0.00000 0.00000 2.22089 A43 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A44 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A45 1.93004 0.00000 0.00000 0.00000 0.00000 1.93005 A46 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A47 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A48 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A49 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A50 1.87260 0.00000 0.00000 0.00000 0.00000 1.87260 A51 1.81543 0.00000 0.00000 -0.00002 -0.00002 1.81541 A52 1.81542 0.00000 0.00000 -0.00002 -0.00002 1.81541 A53 1.84722 0.00000 0.00000 0.00000 0.00000 1.84721 A54 1.84722 0.00000 0.00000 0.00000 0.00000 1.84721 D1 -2.98724 0.00000 0.00000 0.00000 0.00000 -2.98724 D2 0.58097 0.00000 0.00000 -0.00001 -0.00001 0.58096 D3 -1.15234 0.00000 0.00000 -0.00001 -0.00001 -1.15234 D4 -0.09520 0.00000 0.00000 0.00000 0.00000 -0.09520 D5 -2.81018 0.00000 0.00000 0.00000 0.00000 -2.81018 D6 1.73970 0.00000 0.00000 0.00000 0.00000 1.73970 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 2.89298 0.00000 0.00000 0.00001 0.00001 2.89298 D9 -2.89298 0.00000 0.00000 0.00000 0.00000 -2.89298 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.72542 0.00000 0.00000 -0.00001 -0.00001 -2.72543 D12 1.55810 0.00000 0.00000 -0.00001 -0.00001 1.55809 D13 -0.55047 0.00000 0.00000 -0.00001 -0.00001 -0.55048 D14 0.83041 0.00000 0.00000 -0.00002 -0.00002 0.83039 D15 -1.16926 0.00000 0.00000 -0.00002 -0.00002 -1.16928 D16 3.00536 0.00000 0.00000 -0.00002 -0.00002 3.00534 D17 -0.96151 0.00000 0.00000 -0.00001 -0.00001 -0.96153 D18 -2.96119 0.00000 0.00000 -0.00001 -0.00001 -2.96120 D19 1.21344 0.00000 0.00000 -0.00001 -0.00001 1.21342 D20 0.99652 0.00000 0.00000 -0.00001 -0.00001 0.99651 D21 -3.03987 0.00000 0.00000 0.00000 0.00000 -3.03987 D22 -1.00145 0.00000 0.00000 0.00000 0.00000 -1.00145 D23 3.11067 0.00000 0.00000 -0.00001 -0.00001 3.11066 D24 -0.92572 0.00000 0.00000 0.00000 0.00000 -0.92572 D25 1.11270 0.00000 0.00000 0.00000 0.00000 1.11270 D26 -1.12705 0.00000 0.00000 -0.00001 -0.00001 -1.12706 D27 1.11975 0.00000 0.00000 0.00000 0.00000 1.11975 D28 -3.12502 0.00000 0.00000 0.00000 0.00000 -3.12502 D29 2.98724 0.00000 0.00000 0.00000 0.00000 2.98724 D30 0.09521 0.00000 0.00000 -0.00001 -0.00001 0.09520 D31 -0.58098 0.00000 0.00000 0.00002 0.00002 -0.58096 D32 2.81017 0.00000 0.00000 0.00001 0.00001 2.81018 D33 1.15234 0.00000 0.00000 0.00000 0.00000 1.15234 D34 -1.73970 0.00000 0.00000 0.00000 0.00000 -1.73970 D35 0.55051 0.00000 0.00000 -0.00003 -0.00003 0.55048 D36 2.72546 0.00000 0.00000 -0.00004 -0.00004 2.72543 D37 -1.55805 0.00000 0.00000 -0.00004 -0.00004 -1.55809 D38 -3.00532 0.00000 0.00000 -0.00002 -0.00002 -3.00534 D39 -0.83037 0.00000 0.00000 -0.00002 -0.00002 -0.83039 D40 1.16930 0.00000 0.00000 -0.00002 -0.00002 1.16928 D41 -1.21340 0.00000 0.00000 -0.00002 -0.00002 -1.21342 D42 0.96155 0.00000 0.00000 -0.00002 -0.00002 0.96153 D43 2.96122 0.00000 0.00000 -0.00002 -0.00002 2.96120 D44 -0.99650 0.00000 0.00000 -0.00001 -0.00001 -0.99651 D45 3.03988 0.00000 0.00000 -0.00002 -0.00002 3.03987 D46 1.00147 0.00000 0.00000 -0.00002 -0.00002 1.00145 D47 -3.11064 0.00000 0.00000 -0.00001 -0.00001 -3.11066 D48 0.92574 0.00000 0.00000 -0.00002 -0.00002 0.92572 D49 -1.11268 0.00000 0.00000 -0.00002 -0.00002 -1.11270 D50 1.12707 0.00000 0.00000 -0.00001 -0.00001 1.12706 D51 -1.11973 0.00000 0.00000 -0.00002 -0.00002 -1.11975 D52 3.12503 0.00000 0.00000 -0.00001 -0.00001 3.12502 D53 0.61978 0.00000 0.00000 0.00002 0.00002 0.61980 D54 2.64954 0.00000 0.00000 0.00002 0.00002 2.64956 D55 -1.57373 0.00000 0.00000 0.00002 0.00002 -1.57371 D56 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D57 -2.16735 0.00000 0.00000 0.00003 0.00003 -2.16732 D58 2.09729 0.00000 0.00000 0.00003 0.00003 2.09732 D59 2.16729 0.00000 0.00000 0.00003 0.00003 2.16732 D60 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D61 -2.01858 0.00000 0.00000 0.00003 0.00003 -2.01855 D62 -2.09735 0.00000 0.00000 0.00003 0.00003 -2.09732 D63 2.01852 0.00000 0.00000 0.00003 0.00003 2.01855 D64 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D65 0.34152 0.00000 0.00000 -0.00003 -0.00003 0.34149 D66 -0.61981 0.00000 0.00000 0.00001 0.00001 -0.61980 D67 1.57370 0.00000 0.00000 0.00001 0.00001 1.57371 D68 -2.64957 0.00000 0.00000 0.00001 0.00001 -2.64956 D69 -0.34147 0.00000 0.00000 -0.00002 -0.00002 -0.34149 D70 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D71 -1.77283 0.00000 0.00000 -0.00002 -0.00002 -1.77285 D72 1.91795 0.00000 0.00000 -0.00001 -0.00001 1.91794 D73 1.77282 0.00000 0.00000 0.00003 0.00003 1.77285 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.59240 0.00000 0.00000 0.00000 0.00000 -2.59239 D76 -1.91797 0.00000 0.00000 0.00003 0.00003 -1.91794 D77 2.59240 0.00000 0.00000 0.00000 0.00000 2.59239 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 0.64757 0.00000 0.00000 0.00001 0.00001 0.64757 D80 -1.28041 0.00000 0.00000 0.00000 0.00000 -1.28041 D81 2.44533 0.00000 0.00000 0.00000 0.00000 2.44533 D82 -2.16065 0.00000 0.00000 0.00000 0.00000 -2.16065 D83 -0.18716 0.00000 0.00000 -0.00001 -0.00001 -0.18717 D84 2.47175 0.00000 0.00000 -0.00001 -0.00001 2.47174 D85 -0.64759 0.00000 0.00000 0.00002 0.00002 -0.64757 D86 1.28037 0.00000 0.00000 0.00004 0.00004 1.28041 D87 -2.44536 0.00000 0.00000 0.00003 0.00003 -2.44533 D88 2.16066 0.00000 0.00000 0.00000 0.00000 2.16065 D89 0.18716 0.00000 0.00000 0.00000 0.00000 0.18717 D90 -2.47175 0.00000 0.00000 0.00001 0.00001 -2.47174 D91 -1.78327 0.00000 0.00000 0.00002 0.00002 -1.78325 D92 2.37602 0.00000 0.00000 0.00002 0.00002 2.37604 D93 0.30142 0.00000 0.00000 0.00001 0.00001 0.30144 D94 1.78326 0.00000 0.00000 -0.00002 -0.00002 1.78325 D95 -2.37602 0.00000 0.00000 -0.00001 -0.00001 -2.37603 D96 -0.30143 0.00000 0.00000 -0.00001 -0.00001 -0.30144 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000056 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-3.536028D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0889 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5146 -DE/DX = 0.0 ! ! R6 R(2,16) 2.301 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0889 -DE/DX = 0.0 ! ! R9 R(3,12) 1.5146 -DE/DX = 0.0 ! ! R10 R(3,15) 2.301 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0871 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0983 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0987 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5577 -DE/DX = 0.0 ! ! R15 R(10,19) 2.34 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0983 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0987 -DE/DX = 0.0 ! ! R18 R(13,18) 2.34 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3834 -DE/DX = 0.0 ! ! R20 R(15,18) 1.0814 -DE/DX = 0.0 ! ! R21 R(15,22) 1.3929 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0814 -DE/DX = 0.0 ! ! R23 R(16,23) 1.3929 -DE/DX = 0.0 ! ! R24 R(17,20) 1.1045 -DE/DX = 0.0 ! ! R25 R(17,21) 1.0936 -DE/DX = 0.0 ! ! R26 R(17,22) 1.4205 -DE/DX = 0.0 ! ! R27 R(17,23) 1.4205 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5411 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1309 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7622 -DE/DX = 0.0 ! ! A4 A(1,2,6) 119.0004 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.6689 -DE/DX = 0.0 ! ! A6 A(1,2,16) 97.3166 -DE/DX = 0.0 ! ! A7 A(6,2,9) 115.9485 -DE/DX = 0.0 ! ! A8 A(6,2,16) 99.4807 -DE/DX = 0.0 ! ! A9 A(9,2,16) 94.1905 -DE/DX = 0.0 ! ! A10 A(4,3,7) 119.0004 -DE/DX = 0.0 ! ! A11 A(4,3,12) 120.6686 -DE/DX = 0.0 ! ! A12 A(4,3,15) 97.3169 -DE/DX = 0.0 ! ! A13 A(7,3,12) 115.9486 -DE/DX = 0.0 ! ! A14 A(7,3,15) 99.4804 -DE/DX = 0.0 ! ! A15 A(12,3,15) 94.191 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.541 -DE/DX = 0.0 ! ! A17 A(1,4,8) 119.7622 -DE/DX = 0.0 ! ! A18 A(3,4,8) 120.1309 -DE/DX = 0.0 ! ! A19 A(2,9,10) 110.1648 -DE/DX = 0.0 ! ! A20 A(2,9,11) 108.0582 -DE/DX = 0.0 ! ! A21 A(2,9,12) 112.8253 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.3238 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.9629 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.1841 -DE/DX = 0.0 ! ! A25 A(9,10,19) 101.5924 -DE/DX = 0.0 ! ! A26 A(3,12,9) 112.8253 -DE/DX = 0.0 ! ! A27 A(3,12,13) 110.1649 -DE/DX = 0.0 ! ! A28 A(3,12,14) 108.0581 -DE/DX = 0.0 ! ! A29 A(9,12,13) 110.9629 -DE/DX = 0.0 ! ! A30 A(9,12,14) 109.184 -DE/DX = 0.0 ! ! A31 A(13,12,14) 105.3239 -DE/DX = 0.0 ! ! A32 A(12,13,18) 101.591 -DE/DX = 0.0 ! ! A33 A(3,15,16) 107.0506 -DE/DX = 0.0 ! ! A34 A(3,15,18) 88.5816 -DE/DX = 0.0 ! ! A35 A(3,15,22) 102.264 -DE/DX = 0.0 ! ! A36 A(16,15,18) 127.2473 -DE/DX = 0.0 ! ! A37 A(16,15,22) 108.9511 -DE/DX = 0.0 ! ! A38 A(18,15,22) 116.4619 -DE/DX = 0.0 ! ! A39 A(2,16,15) 107.0504 -DE/DX = 0.0 ! ! A40 A(2,16,19) 88.581 -DE/DX = 0.0 ! ! A41 A(2,16,23) 102.2645 -DE/DX = 0.0 ! ! A42 A(15,16,19) 127.2474 -DE/DX = 0.0 ! ! A43 A(15,16,23) 108.9511 -DE/DX = 0.0 ! ! A44 A(19,16,23) 116.4619 -DE/DX = 0.0 ! ! A45 A(20,17,21) 110.5834 -DE/DX = 0.0 ! ! A46 A(20,17,22) 109.8905 -DE/DX = 0.0 ! ! A47 A(20,17,23) 109.8905 -DE/DX = 0.0 ! ! A48 A(21,17,22) 109.5611 -DE/DX = 0.0 ! ! A49 A(21,17,23) 109.5611 -DE/DX = 0.0 ! ! A50 A(22,17,23) 107.2923 -DE/DX = 0.0 ! ! A51 A(13,18,15) 104.0166 -DE/DX = 0.0 ! ! A52 A(10,19,16) 104.0162 -DE/DX = 0.0 ! ! A53 A(15,22,17) 105.8376 -DE/DX = 0.0 ! ! A54 A(16,23,17) 105.8376 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) -171.1562 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 33.2871 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) -66.024 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -5.4548 -DE/DX = 0.0 ! ! D5 D(5,1,2,9) -161.0114 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) 99.6775 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0003 -DE/DX = 0.0 ! ! D8 D(2,1,4,8) 165.7553 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.7558 -DE/DX = 0.0 ! ! D10 D(5,1,4,8) -0.0002 -DE/DX = 0.0 ! ! D11 D(1,2,9,10) -156.1548 -DE/DX = 0.0 ! ! D12 D(1,2,9,11) 89.2724 -DE/DX = 0.0 ! ! D13 D(1,2,9,12) -31.5394 -DE/DX = 0.0 ! ! D14 D(6,2,9,10) 47.5788 -DE/DX = 0.0 ! ! D15 D(6,2,9,11) -66.9939 -DE/DX = 0.0 ! ! D16 D(6,2,9,12) 172.1943 -DE/DX = 0.0 ! ! D17 D(16,2,9,10) -55.0907 -DE/DX = 0.0 ! ! D18 D(16,2,9,11) -169.6634 -DE/DX = 0.0 ! ! D19 D(16,2,9,12) 69.5248 -DE/DX = 0.0 ! ! D20 D(1,2,16,15) 57.0963 -DE/DX = 0.0 ! ! D21 D(1,2,16,19) -174.1715 -DE/DX = 0.0 ! ! D22 D(1,2,16,23) -57.3787 -DE/DX = 0.0 ! ! D23 D(6,2,16,15) 178.228 -DE/DX = 0.0 ! ! D24 D(6,2,16,19) -53.0398 -DE/DX = 0.0 ! ! D25 D(6,2,16,23) 63.753 -DE/DX = 0.0 ! ! D26 D(9,2,16,15) -64.5753 -DE/DX = 0.0 ! ! D27 D(9,2,16,19) 64.1569 -DE/DX = 0.0 ! ! D28 D(9,2,16,23) -179.0502 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 171.1564 -DE/DX = 0.0 ! ! D30 D(7,3,4,8) 5.4549 -DE/DX = 0.0 ! ! D31 D(12,3,4,1) -33.2875 -DE/DX = 0.0 ! ! D32 D(12,3,4,8) 161.0109 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) 66.0243 -DE/DX = 0.0 ! ! D34 D(15,3,4,8) -99.6772 -DE/DX = 0.0 ! ! D35 D(4,3,12,9) 31.5419 -DE/DX = 0.0 ! ! D36 D(4,3,12,13) 156.1574 -DE/DX = 0.0 ! ! D37 D(4,3,12,14) -89.2697 -DE/DX = 0.0 ! ! D38 D(7,3,12,9) -172.1924 -DE/DX = 0.0 ! ! D39 D(7,3,12,13) -47.5769 -DE/DX = 0.0 ! ! D40 D(7,3,12,14) 66.996 -DE/DX = 0.0 ! ! D41 D(15,3,12,9) -69.5229 -DE/DX = 0.0 ! ! D42 D(15,3,12,13) 55.0926 -DE/DX = 0.0 ! ! D43 D(15,3,12,14) 169.6655 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) -57.0951 -DE/DX = 0.0 ! ! D45 D(4,3,15,18) 174.1726 -DE/DX = 0.0 ! ! D46 D(4,3,15,22) 57.3797 -DE/DX = 0.0 ! ! D47 D(7,3,15,16) -178.2268 -DE/DX = 0.0 ! ! D48 D(7,3,15,18) 53.0409 -DE/DX = 0.0 ! ! D49 D(7,3,15,22) -63.752 -DE/DX = 0.0 ! ! D50 D(12,3,15,16) 64.5763 -DE/DX = 0.0 ! ! D51 D(12,3,15,18) -64.156 -DE/DX = 0.0 ! ! D52 D(12,3,15,22) 179.0511 -DE/DX = 0.0 ! ! D53 D(2,9,10,19) 35.5106 -DE/DX = 0.0 ! ! D54 D(11,9,10,19) 151.8076 -DE/DX = 0.0 ! ! D55 D(12,9,10,19) -90.168 -DE/DX = 0.0 ! ! D56 D(2,9,12,3) -0.0016 -DE/DX = 0.0 ! ! D57 D(2,9,12,13) -124.1798 -DE/DX = 0.0 ! ! D58 D(2,9,12,14) 120.1657 -DE/DX = 0.0 ! ! D59 D(10,9,12,3) 124.1764 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) -0.0018 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) -115.6563 -DE/DX = 0.0 ! ! D62 D(11,9,12,3) -120.1691 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) 115.6527 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) -0.0018 -DE/DX = 0.0 ! ! D65 D(9,10,19,16) 19.5678 -DE/DX = 0.0 ! ! D66 D(3,12,13,18) -35.5124 -DE/DX = 0.0 ! ! D67 D(9,12,13,18) 90.1663 -DE/DX = 0.0 ! ! D68 D(14,12,13,18) -151.8093 -DE/DX = 0.0 ! ! D69 D(12,13,18,15) -19.5647 -DE/DX = 0.0 ! ! D70 D(3,15,16,2) -0.0007 -DE/DX = 0.0 ! ! D71 D(3,15,16,19) -101.5759 -DE/DX = 0.0 ! ! D72 D(3,15,16,23) 109.8904 -DE/DX = 0.0 ! ! D73 D(18,15,16,2) 101.5753 -DE/DX = 0.0 ! ! D74 D(18,15,16,19) 0.0002 -DE/DX = 0.0 ! ! D75 D(18,15,16,23) -148.5335 -DE/DX = 0.0 ! ! D76 D(22,15,16,2) -109.8914 -DE/DX = 0.0 ! ! D77 D(22,15,16,19) 148.5334 -DE/DX = 0.0 ! ! D78 D(22,15,16,23) -0.0003 -DE/DX = 0.0 ! ! D79 D(3,15,18,13) 37.1028 -DE/DX = 0.0 ! ! D80 D(16,15,18,13) -73.3621 -DE/DX = 0.0 ! ! D81 D(22,15,18,13) 140.107 -DE/DX = 0.0 ! ! D82 D(3,15,22,17) -123.7961 -DE/DX = 0.0 ! ! D83 D(16,15,22,17) -10.7232 -DE/DX = 0.0 ! ! D84 D(18,15,22,17) 141.6209 -DE/DX = 0.0 ! ! D85 D(2,16,19,10) -37.1043 -DE/DX = 0.0 ! ! D86 D(15,16,19,10) 73.3599 -DE/DX = 0.0 ! ! D87 D(23,16,19,10) -140.1087 -DE/DX = 0.0 ! ! D88 D(2,16,23,17) 123.7965 -DE/DX = 0.0 ! ! D89 D(15,16,23,17) 10.7236 -DE/DX = 0.0 ! ! D90 D(19,16,23,17) -141.6209 -DE/DX = 0.0 ! ! D91 D(20,17,22,15) -102.1736 -DE/DX = 0.0 ! ! D92 D(21,17,22,15) 136.1359 -DE/DX = 0.0 ! ! D93 D(23,17,22,15) 17.2703 -DE/DX = 0.0 ! ! D94 D(20,17,23,16) 102.1735 -DE/DX = 0.0 ! ! D95 D(21,17,23,16) -136.1361 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 05 14:06:40 2018.