Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13384. 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 03-Feb-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\zm714\Yr 3\Spring Labs\Transition States\Exercise 2 (n ew)\Exo B3LYP\TS_B3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; --------------------- Optimisation TS B3LYP --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.49536 0.04644 0. C -2.22828 -0.65292 -1.35606 C -2.22818 0.74793 -1.3552 H 0.5467 0.0465 -0.34662 H -2.48899 -1.36872 -2.11226 H -2.48768 1.46438 -2.11128 H -0.63865 0.04569 1.08817 O -1.15937 -1.11817 -0.55878 O -1.15902 1.21189 -0.5573 C -3.55976 0.81728 1.07529 C -3.55967 -0.7237 1.07507 H -2.56859 1.20712 1.3828 H -4.27898 1.18888 1.83491 H -2.56814 -1.1135 1.38148 H -4.27803 -1.09561 1.83534 C -4.88001 -0.65589 -1.06189 H -5.47479 -1.20079 -1.78806 C -4.87959 0.75045 -1.06191 H -5.47404 1.29575 -1.78802 C -3.95005 1.40178 -0.25831 H -3.79048 2.47563 -0.35098 C -3.95108 -1.30788 -0.25826 H -3.7918 -2.38171 -0.35132 Add virtual bond connecting atoms H12 and H7 Dist= 4.29D+00. Add virtual bond connecting atoms H14 and H7 Dist= 4.29D+00. Add virtual bond connecting atoms C20 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C22 and C2 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0982 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0976 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4524 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4523 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4009 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0734 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.4123 calculate D2E/DX2 analytically ! ! R8 R(2,22) 2.1453 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0735 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.4124 calculate D2E/DX2 analytically ! ! R11 R(3,20) 2.1437 calculate D2E/DX2 analytically ! ! R12 R(7,12) 2.2717 calculate D2E/DX2 analytically ! ! R13 R(7,14) 2.27 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.541 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.1086 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.1101 calculate D2E/DX2 analytically ! ! R17 R(10,20) 1.5075 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.1086 calculate D2E/DX2 analytically ! ! R19 R(11,15) 1.1101 calculate D2E/DX2 analytically ! ! R20 R(11,22) 1.5074 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0854 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.4063 calculate D2E/DX2 analytically ! ! R23 R(16,22) 1.3906 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.0853 calculate D2E/DX2 analytically ! ! R25 R(18,20) 1.3907 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.0896 calculate D2E/DX2 analytically ! ! R27 R(22,23) 1.0896 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 115.9002 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 108.2056 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 108.2067 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 108.7358 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.7434 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 106.6726 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 131.8587 calculate D2E/DX2 analytically ! ! A8 A(3,2,8) 109.2094 calculate D2E/DX2 analytically ! ! A9 A(3,2,22) 107.7611 calculate D2E/DX2 analytically ! ! A10 A(5,2,8) 111.214 calculate D2E/DX2 analytically ! ! A11 A(5,2,22) 87.8144 calculate D2E/DX2 analytically ! ! A12 A(8,2,22) 102.6119 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 131.8346 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 109.2005 calculate D2E/DX2 analytically ! ! A15 A(2,3,20) 107.7738 calculate D2E/DX2 analytically ! ! A16 A(6,3,9) 111.2013 calculate D2E/DX2 analytically ! ! A17 A(6,3,20) 87.8596 calculate D2E/DX2 analytically ! ! A18 A(9,3,20) 102.6362 calculate D2E/DX2 analytically ! ! A19 A(1,7,12) 103.8368 calculate D2E/DX2 analytically ! ! A20 A(1,7,14) 103.8528 calculate D2E/DX2 analytically ! ! A21 A(12,7,14) 61.4569 calculate D2E/DX2 analytically ! ! A22 A(1,8,2) 107.401 calculate D2E/DX2 analytically ! ! A23 A(1,9,3) 107.4024 calculate D2E/DX2 analytically ! ! A24 A(11,10,12) 110.588 calculate D2E/DX2 analytically ! ! A25 A(11,10,13) 109.565 calculate D2E/DX2 analytically ! ! A26 A(11,10,20) 112.8073 calculate D2E/DX2 analytically ! ! A27 A(12,10,13) 105.7668 calculate D2E/DX2 analytically ! ! A28 A(12,10,20) 109.9092 calculate D2E/DX2 analytically ! ! A29 A(13,10,20) 107.9274 calculate D2E/DX2 analytically ! ! A30 A(10,11,14) 110.5875 calculate D2E/DX2 analytically ! ! A31 A(10,11,15) 109.5656 calculate D2E/DX2 analytically ! ! A32 A(10,11,22) 112.8087 calculate D2E/DX2 analytically ! ! A33 A(14,11,15) 105.7641 calculate D2E/DX2 analytically ! ! A34 A(14,11,22) 109.9045 calculate D2E/DX2 analytically ! ! A35 A(15,11,22) 107.9332 calculate D2E/DX2 analytically ! ! A36 A(7,12,10) 122.9442 calculate D2E/DX2 analytically ! ! A37 A(7,14,11) 123.0233 calculate D2E/DX2 analytically ! ! A38 A(17,16,18) 120.1459 calculate D2E/DX2 analytically ! ! A39 A(17,16,22) 121.1533 calculate D2E/DX2 analytically ! ! A40 A(18,16,22) 117.9467 calculate D2E/DX2 analytically ! ! A41 A(16,18,19) 120.15 calculate D2E/DX2 analytically ! ! A42 A(16,18,20) 117.9395 calculate D2E/DX2 analytically ! ! A43 A(19,18,20) 121.1556 calculate D2E/DX2 analytically ! ! A44 A(3,20,10) 97.264 calculate D2E/DX2 analytically ! ! A45 A(3,20,18) 95.6443 calculate D2E/DX2 analytically ! ! A46 A(3,20,21) 98.0162 calculate D2E/DX2 analytically ! ! A47 A(10,20,18) 120.1751 calculate D2E/DX2 analytically ! ! A48 A(10,20,21) 114.801 calculate D2E/DX2 analytically ! ! A49 A(18,20,21) 120.685 calculate D2E/DX2 analytically ! ! A50 A(2,22,11) 97.2266 calculate D2E/DX2 analytically ! ! A51 A(2,22,16) 95.6003 calculate D2E/DX2 analytically ! ! A52 A(2,22,23) 98.0358 calculate D2E/DX2 analytically ! ! A53 A(11,22,16) 120.193 calculate D2E/DX2 analytically ! ! A54 A(11,22,23) 114.8056 calculate D2E/DX2 analytically ! ! A55 A(16,22,23) 120.6885 calculate D2E/DX2 analytically ! ! D1 D(4,1,7,12) 148.2316 calculate D2E/DX2 analytically ! ! D2 D(4,1,7,14) -148.2623 calculate D2E/DX2 analytically ! ! D3 D(8,1,7,12) -89.6652 calculate D2E/DX2 analytically ! ! D4 D(8,1,7,14) -26.1592 calculate D2E/DX2 analytically ! ! D5 D(9,1,7,12) 26.121 calculate D2E/DX2 analytically ! ! D6 D(9,1,7,14) 89.6271 calculate D2E/DX2 analytically ! ! D7 D(4,1,8,2) -119.5118 calculate D2E/DX2 analytically ! ! D8 D(7,1,8,2) 113.8253 calculate D2E/DX2 analytically ! ! D9 D(9,1,8,2) -3.29 calculate D2E/DX2 analytically ! ! D10 D(4,1,9,3) 119.5126 calculate D2E/DX2 analytically ! ! D11 D(7,1,9,3) -113.8187 calculate D2E/DX2 analytically ! ! D12 D(8,1,9,3) 3.2916 calculate D2E/DX2 analytically ! ! D13 D(5,2,3,6) -0.0925 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,9) -145.754 calculate D2E/DX2 analytically ! ! D15 D(5,2,3,20) 103.4593 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,6) 145.6642 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,9) 0.0027 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,20) -110.784 calculate D2E/DX2 analytically ! ! D19 D(22,2,3,6) -103.5793 calculate D2E/DX2 analytically ! ! D20 D(22,2,3,9) 110.7592 calculate D2E/DX2 analytically ! ! D21 D(22,2,3,20) -0.0275 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,1) 2.0779 calculate D2E/DX2 analytically ! ! D23 D(5,2,8,1) 155.3621 calculate D2E/DX2 analytically ! ! D24 D(22,2,8,1) -112.0628 calculate D2E/DX2 analytically ! ! D25 D(3,2,22,11) -63.166 calculate D2E/DX2 analytically ! ! D26 D(3,2,22,16) 58.2875 calculate D2E/DX2 analytically ! ! D27 D(3,2,22,23) -179.589 calculate D2E/DX2 analytically ! ! D28 D(5,2,22,11) 163.2846 calculate D2E/DX2 analytically ! ! D29 D(5,2,22,16) -75.2619 calculate D2E/DX2 analytically ! ! D30 D(5,2,22,23) 46.8616 calculate D2E/DX2 analytically ! ! D31 D(8,2,22,11) 52.029 calculate D2E/DX2 analytically ! ! D32 D(8,2,22,16) 173.4825 calculate D2E/DX2 analytically ! ! D33 D(8,2,22,23) -64.394 calculate D2E/DX2 analytically ! ! D34 D(2,3,9,1) -2.0823 calculate D2E/DX2 analytically ! ! D35 D(6,3,9,1) -155.2877 calculate D2E/DX2 analytically ! ! D36 D(20,3,9,1) 112.081 calculate D2E/DX2 analytically ! ! D37 D(2,3,20,10) 63.2087 calculate D2E/DX2 analytically ! ! D38 D(2,3,20,18) -58.2428 calculate D2E/DX2 analytically ! ! D39 D(2,3,20,21) 179.6312 calculate D2E/DX2 analytically ! ! D40 D(6,3,20,10) -163.2464 calculate D2E/DX2 analytically ! ! D41 D(6,3,20,18) 75.302 calculate D2E/DX2 analytically ! ! D42 D(6,3,20,21) -46.824 calculate D2E/DX2 analytically ! ! D43 D(9,3,20,10) -51.9925 calculate D2E/DX2 analytically ! ! D44 D(9,3,20,18) -173.4441 calculate D2E/DX2 analytically ! ! D45 D(9,3,20,21) 64.4299 calculate D2E/DX2 analytically ! ! D46 D(1,7,12,10) 69.2936 calculate D2E/DX2 analytically ! ! D47 D(14,7,12,10) -29.1438 calculate D2E/DX2 analytically ! ! D48 D(1,7,14,11) -69.2821 calculate D2E/DX2 analytically ! ! D49 D(12,7,14,11) 29.1286 calculate D2E/DX2 analytically ! ! D50 D(12,10,11,14) -0.0574 calculate D2E/DX2 analytically ! ! D51 D(12,10,11,15) 116.1419 calculate D2E/DX2 analytically ! ! D52 D(12,10,11,22) -123.5958 calculate D2E/DX2 analytically ! ! D53 D(13,10,11,14) -116.2601 calculate D2E/DX2 analytically ! ! D54 D(13,10,11,15) -0.0607 calculate D2E/DX2 analytically ! ! D55 D(13,10,11,22) 120.2016 calculate D2E/DX2 analytically ! ! D56 D(20,10,11,14) 123.4864 calculate D2E/DX2 analytically ! ! D57 D(20,10,11,15) -120.3143 calculate D2E/DX2 analytically ! ! D58 D(20,10,11,22) -0.052 calculate D2E/DX2 analytically ! ! D59 D(11,10,12,7) 26.5801 calculate D2E/DX2 analytically ! ! D60 D(13,10,12,7) 145.1198 calculate D2E/DX2 analytically ! ! D61 D(20,10,12,7) -98.6208 calculate D2E/DX2 analytically ! ! D62 D(11,10,20,3) -67.2143 calculate D2E/DX2 analytically ! ! D63 D(11,10,20,18) 33.6685 calculate D2E/DX2 analytically ! ! D64 D(11,10,20,21) -169.5573 calculate D2E/DX2 analytically ! ! D65 D(12,10,20,3) 56.7045 calculate D2E/DX2 analytically ! ! D66 D(12,10,20,18) 157.5874 calculate D2E/DX2 analytically ! ! D67 D(12,10,20,21) -45.6385 calculate D2E/DX2 analytically ! ! D68 D(13,10,20,3) 171.5968 calculate D2E/DX2 analytically ! ! D69 D(13,10,20,18) -87.5204 calculate D2E/DX2 analytically ! ! D70 D(13,10,20,21) 69.2538 calculate D2E/DX2 analytically ! ! D71 D(10,11,14,7) -26.533 calculate D2E/DX2 analytically ! ! D72 D(15,11,14,7) -145.0716 calculate D2E/DX2 analytically ! ! D73 D(22,11,14,7) 98.6661 calculate D2E/DX2 analytically ! ! D74 D(10,11,22,2) 67.2291 calculate D2E/DX2 analytically ! ! D75 D(10,11,22,16) -33.5829 calculate D2E/DX2 analytically ! ! D76 D(10,11,22,23) 169.5765 calculate D2E/DX2 analytically ! ! D77 D(14,11,22,2) -56.6866 calculate D2E/DX2 analytically ! ! D78 D(14,11,22,16) -157.4986 calculate D2E/DX2 analytically ! ! D79 D(14,11,22,23) 45.6608 calculate D2E/DX2 analytically ! ! D80 D(15,11,22,2) -171.5764 calculate D2E/DX2 analytically ! ! D81 D(15,11,22,16) 87.6116 calculate D2E/DX2 analytically ! ! D82 D(15,11,22,23) -69.229 calculate D2E/DX2 analytically ! ! D83 D(17,16,18,19) 0.0022 calculate D2E/DX2 analytically ! ! D84 D(17,16,18,20) -170.1617 calculate D2E/DX2 analytically ! ! D85 D(22,16,18,19) 170.1712 calculate D2E/DX2 analytically ! ! D86 D(22,16,18,20) 0.0072 calculate D2E/DX2 analytically ! ! D87 D(17,16,22,2) 103.6158 calculate D2E/DX2 analytically ! ! D88 D(17,16,22,11) -154.6548 calculate D2E/DX2 analytically ! ! D89 D(17,16,22,23) 0.8169 calculate D2E/DX2 analytically ! ! D90 D(18,16,22,2) -66.4491 calculate D2E/DX2 analytically ! ! D91 D(18,16,22,11) 35.2803 calculate D2E/DX2 analytically ! ! D92 D(18,16,22,23) -169.248 calculate D2E/DX2 analytically ! ! D93 D(16,18,20,3) 66.4802 calculate D2E/DX2 analytically ! ! D94 D(16,18,20,10) -35.3164 calculate D2E/DX2 analytically ! ! D95 D(16,18,20,21) 169.2828 calculate D2E/DX2 analytically ! ! D96 D(19,18,20,3) -103.5799 calculate D2E/DX2 analytically ! ! D97 D(19,18,20,10) 154.6235 calculate D2E/DX2 analytically ! ! D98 D(19,18,20,21) -0.7773 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.495356 0.046440 0.000000 2 6 0 -2.228275 -0.652921 -1.356057 3 6 0 -2.228175 0.747931 -1.355204 4 1 0 0.546696 0.046497 -0.346616 5 1 0 -2.488990 -1.368715 -2.112261 6 1 0 -2.487679 1.464385 -2.111283 7 1 0 -0.638648 0.045694 1.088170 8 8 0 -1.159374 -1.118167 -0.558784 9 8 0 -1.159020 1.211886 -0.557304 10 6 0 -3.559761 0.817276 1.075285 11 6 0 -3.559668 -0.723695 1.075067 12 1 0 -2.568590 1.207122 1.382801 13 1 0 -4.278979 1.188882 1.834906 14 1 0 -2.568135 -1.113500 1.381481 15 1 0 -4.278032 -1.095613 1.835341 16 6 0 -4.880013 -0.655894 -1.061892 17 1 0 -5.474792 -1.200794 -1.788061 18 6 0 -4.879593 0.750451 -1.061906 19 1 0 -5.474039 1.295749 -1.788019 20 6 0 -3.950050 1.401781 -0.258305 21 1 0 -3.790484 2.475632 -0.350978 22 6 0 -3.951076 -1.307879 -0.258261 23 1 0 -3.791797 -2.381711 -0.351321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.308897 0.000000 3 C 2.308967 1.400852 0.000000 4 H 1.098187 3.034571 3.034661 0.000000 5 H 3.230927 1.073395 2.263040 3.786254 0.000000 6 H 3.230702 2.262883 1.073454 3.785748 2.833100 7 H 1.097564 2.998203 2.998301 1.861089 3.958166 8 O 1.452401 1.412320 2.293238 2.076567 2.060083 9 O 1.452344 2.293211 1.412442 2.076533 3.293359 10 C 3.337814 3.137795 2.772221 4.413490 4.010680 11 C 3.337497 2.772721 3.137638 4.413231 3.423662 12 H 2.749113 3.328200 2.797036 3.747391 4.342434 13 H 4.357506 4.216618 3.817989 5.417677 5.032444 14 H 2.747792 2.796740 3.327152 3.746209 3.503945 15 H 4.356765 3.818704 4.216651 5.416950 4.342674 16 C 4.565753 2.668006 3.014797 5.518527 2.707098 17 H 5.435765 3.320642 3.811222 6.315997 3.008042 18 C 4.565612 3.014210 2.667592 5.518315 3.362899 19 H 5.435538 3.810366 3.320100 6.315657 4.014352 20 C 3.720024 2.896786 2.143726 4.697374 3.639711 21 H 4.108774 3.638478 2.536578 4.971101 4.424365 22 C 3.720602 2.145267 2.897935 4.698095 2.361930 23 H 4.109242 2.538269 3.639691 4.971794 2.413375 6 7 8 9 10 6 H 0.000000 7 H 3.958295 0.000000 8 O 3.293057 2.082831 0.000000 9 O 2.060083 2.082877 2.330053 0.000000 10 C 3.423788 3.021325 3.489696 2.929952 0.000000 11 C 4.011194 3.020677 2.930271 3.489157 1.540971 12 H 3.504476 2.271651 3.341049 2.398107 1.108587 13 H 4.342472 3.887995 4.558965 3.931583 1.110130 14 H 4.341816 2.269952 2.397761 3.339448 2.192025 15 H 5.033368 3.886639 3.931713 4.558238 2.180079 16 C 3.364531 4.806680 3.782852 4.193924 2.912185 17 H 4.016279 5.763222 4.487848 5.095260 3.992330 18 C 2.707794 4.806779 4.193435 3.782884 2.512769 19 H 3.008535 5.763342 5.094541 4.487882 3.477342 20 C 2.361350 3.823264 3.772042 2.813416 1.507459 21 H 2.412176 4.231999 4.458847 2.926470 2.199455 22 C 3.641520 3.823247 2.814233 3.772826 2.539243 23 H 4.426132 4.231640 2.927326 4.459583 3.510351 11 12 13 14 15 11 C 0.000000 12 H 2.192029 0.000000 13 H 2.180072 1.769226 0.000000 14 H 1.108592 2.320622 2.904057 0.000000 15 H 1.110129 2.903373 2.284495 1.769197 0.000000 16 C 2.512867 3.845781 3.486528 3.394739 2.991604 17 H 3.477474 4.929344 4.501823 4.301427 3.817373 18 C 2.912381 3.394978 2.990732 3.845425 3.487674 19 H 3.992522 4.301580 3.816435 4.928944 4.503086 20 C 2.539277 2.153962 2.129566 3.305333 3.275348 21 H 3.510352 2.471464 2.583107 4.168623 4.215624 22 C 1.507393 3.305992 3.274551 2.153848 2.129584 23 H 2.199428 4.169309 4.214982 2.471500 2.583014 16 17 18 19 20 16 C 0.000000 17 H 1.085357 0.000000 18 C 1.406345 2.165391 0.000000 19 H 2.165419 2.496543 1.085337 0.000000 20 C 2.396792 3.382069 1.390703 2.161900 0.000000 21 H 3.391007 4.291644 2.160515 2.508300 1.089590 22 C 1.390623 2.161820 2.396813 3.382078 2.709660 23 H 2.160456 2.508238 3.390969 4.291591 3.787942 21 22 23 21 H 0.000000 22 C 3.788052 0.000000 23 H 4.857343 1.089562 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.361137 -0.000564 0.359295 2 6 0 0.628218 -0.699925 -0.996762 3 6 0 0.628318 0.700927 -0.995909 4 1 0 3.403189 -0.000507 0.012679 5 1 0 0.367503 -1.415719 -1.752966 6 1 0 0.368814 1.417381 -1.751988 7 1 0 2.217845 -0.001310 1.447465 8 8 0 1.697119 -1.165171 -0.199489 9 8 0 1.697473 1.164882 -0.198009 10 6 0 -0.703268 0.770272 1.434580 11 6 0 -0.703175 -0.770699 1.434362 12 1 0 0.287903 1.160118 1.742096 13 1 0 -1.422486 1.141878 2.194201 14 1 0 0.288358 -1.160504 1.740776 15 1 0 -1.421539 -1.142617 2.194636 16 6 0 -2.023520 -0.702898 -0.702597 17 1 0 -2.618299 -1.247798 -1.428766 18 6 0 -2.023100 0.703447 -0.702611 19 1 0 -2.617546 1.248745 -1.428724 20 6 0 -1.093557 1.354777 0.100990 21 1 0 -0.933991 2.428628 0.008317 22 6 0 -1.094583 -1.354883 0.101034 23 1 0 -0.935304 -2.428715 0.007974 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999281 1.0978563 1.0232557 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 4.461902223121 -0.001065480066 0.678968966552 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 4.461902223121 -0.001065480066 0.678968966552 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 4.461902223121 -0.001065480066 0.678968966552 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 4.461902223121 -0.001065480066 0.678968966552 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.187159944443 -1.322666341652 -1.883607384031 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.187159944443 -1.322666341652 -1.883607384031 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.187159944443 -1.322666341652 -1.883607384031 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.187159944443 -1.322666341652 -1.883607384031 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.187348833336 1.324560291059 -1.881995447640 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.187348833336 1.324560291059 -1.881995447640 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.187348833336 1.324560291059 -1.881995447640 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.187348833336 1.324560291059 -1.881995447640 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 6.431095119343 -0.000957703400 0.023959653275 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 6.431095119343 -0.000957703400 0.023959653275 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 0.694480038485 -2.675320984796 -3.312625844624 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 0.694480038485 -2.675320984796 -3.312625844624 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 0.696957300131 2.678462122361 -3.310777692466 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 0.696957300131 2.678462122361 -3.310777692466 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 4.191119586132 -0.002475224325 2.735312252574 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 4.191119586132 -0.002475224325 2.735312252574 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 3.207090125415 -2.201853802192 -0.376979760887 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 3.207090125415 -2.201853802192 -0.376979760887 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 3.207090125415 -2.201853802192 -0.376979760887 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 3.207090125415 -2.201853802192 -0.376979760887 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 3.207758949214 2.201308242938 -0.374182966210 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 3.207758949214 2.201308242938 -0.374182966210 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 3.207758949214 2.201308242938 -0.374182966210 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 3.207758949214 2.201308242938 -0.374182966210 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -1.328984033192 1.455603270164 2.710963131352 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 -1.328984033192 1.455603270164 2.710963131352 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 -1.328984033192 1.455603270164 2.710963131352 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -1.328984033192 1.455603270164 2.710963131352 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -1.328808196569 -1.456409898549 2.710551171055 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 -1.328808196569 -1.456409898549 2.710551171055 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 -1.328808196569 -1.456409898549 2.710551171055 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -1.328808196569 -1.456409898549 2.710551171055 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 37 S 3 bf 114 - 114 0.544057684367 2.192305503401 3.292084152832 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 38 S 1 bf 115 - 115 0.544057684367 2.192305503401 3.292084152832 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 -2.688109105243 2.157836796518 4.146438786140 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 -2.688109105243 2.157836796518 4.146438786140 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 0.544917648446 -2.193034534522 3.289589714337 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 0.544917648446 -2.193034534522 3.289589714337 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -2.686319398066 -2.159233105372 4.147260817008 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -2.686319398066 -2.159233105372 4.147260817008 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -3.823898651546 -1.328284655922 -1.327716096151 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -3.823898651546 -1.328284655922 -1.327716096151 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -3.823898651546 -1.328284655922 -1.327716096151 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -3.823898651546 -1.328284655922 -1.327716096151 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -4.947868038572 -2.357996461277 -2.699976632342 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -4.947868038572 -2.357996461277 -2.699976632342 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 51 S 6 bf 139 - 139 -3.823105050618 1.329322242457 -1.327742552316 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C18 Shell 52 SP 3 bf 140 - 143 -3.823105050618 1.329322242457 -1.327742552316 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C18 Shell 53 SP 1 bf 144 - 147 -3.823105050618 1.329322242457 -1.327742552316 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 54 D 1 bf 148 - 153 -3.823105050618 1.329322242457 -1.327742552316 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -4.946445223996 2.359786087741 -2.699897263844 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -4.946445223996 2.359786087741 -2.699897263844 0.1612777588D+00 0.1000000000D+01 Atom C20 Shell 57 S 6 bf 156 - 156 -2.066523390802 2.560157620141 0.190843257797 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C20 Shell 58 SP 3 bf 157 - 160 -2.066523390802 2.560157620141 0.190843257797 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C20 Shell 59 SP 1 bf 161 - 164 -2.066523390802 2.560157620141 0.190843257797 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 60 D 1 bf 165 - 170 -2.066523390802 2.560157620141 0.190843257797 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 61 S 3 bf 171 - 171 -1.764987414859 4.589441927203 0.015716667884 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 62 S 1 bf 172 - 172 -1.764987414859 4.589441927203 0.015716667884 0.1612777588D+00 0.1000000000D+01 Atom C22 Shell 63 S 6 bf 173 - 173 -2.068462087877 -2.560357693155 0.190926405746 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C22 Shell 64 SP 3 bf 174 - 177 -2.068462087877 -2.560357693155 0.190926405746 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C22 Shell 65 SP 1 bf 178 - 181 -2.068462087877 -2.560357693155 0.190926405746 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C22 Shell 66 D 1 bf 182 - 187 -2.068462087877 -2.560357693155 0.190926405746 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -1.767468334981 -4.589606076365 0.015068491820 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -1.767468334981 -4.589606076365 0.015068491820 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.4947963682 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.06D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.481854019 A.U. after 15 cycles NFock= 15 Conv=0.48D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.56D-01 2.25D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 3.25D-02 4.28D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 5.01D-04 3.08D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.21D-06 2.92D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.57D-09 1.06D-05. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-12 2.65D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.28D-15 7.66D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 387 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17044 -19.17041 -10.29325 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18821 -10.18817 -10.18051 -10.18032 -10.16679 Alpha occ. eigenvalues -- -10.16628 -1.08806 -0.99938 -0.83508 -0.76056 Alpha occ. eigenvalues -- -0.73413 -0.73232 -0.64131 -0.61238 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52754 -0.51145 -0.49356 -0.47095 Alpha occ. eigenvalues -- -0.44315 -0.44292 -0.43498 -0.40648 -0.39957 Alpha occ. eigenvalues -- -0.38839 -0.38588 -0.37218 -0.35580 -0.34715 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31366 -0.27943 -0.20260 Alpha occ. eigenvalues -- -0.18387 Alpha virt. eigenvalues -- 0.00072 0.01776 0.08053 0.10705 0.11392 Alpha virt. eigenvalues -- 0.12098 0.12596 0.13278 0.14451 0.14639 Alpha virt. eigenvalues -- 0.16448 0.16840 0.17584 0.19159 0.19229 Alpha virt. eigenvalues -- 0.20307 0.22880 0.23537 0.24294 0.25296 Alpha virt. eigenvalues -- 0.30958 0.31385 0.32790 0.35849 0.43747 Alpha virt. eigenvalues -- 0.47155 0.47590 0.49326 0.51332 0.52266 Alpha virt. eigenvalues -- 0.54236 0.54442 0.55283 0.56183 0.57467 Alpha virt. eigenvalues -- 0.60549 0.61900 0.63677 0.64621 0.67782 Alpha virt. eigenvalues -- 0.68826 0.70861 0.72265 0.74506 0.77137 Alpha virt. eigenvalues -- 0.77857 0.80105 0.80765 0.81616 0.83404 Alpha virt. eigenvalues -- 0.85086 0.85169 0.85699 0.88176 0.88272 Alpha virt. eigenvalues -- 0.88865 0.89390 0.89602 0.91402 0.92472 Alpha virt. eigenvalues -- 0.94192 0.95261 1.00791 1.01481 1.02673 Alpha virt. eigenvalues -- 1.03803 1.09772 1.09867 1.12961 1.18738 Alpha virt. eigenvalues -- 1.18870 1.22328 1.23683 1.28178 1.29237 Alpha virt. eigenvalues -- 1.37839 1.37965 1.42825 1.44451 1.45098 Alpha virt. eigenvalues -- 1.48260 1.50281 1.51874 1.53107 1.62214 Alpha virt. eigenvalues -- 1.64708 1.66555 1.71392 1.73664 1.77191 Alpha virt. eigenvalues -- 1.77559 1.79564 1.85594 1.86277 1.89938 Alpha virt. eigenvalues -- 1.91560 1.93144 1.96921 1.98778 1.99394 Alpha virt. eigenvalues -- 2.00541 2.02754 2.03241 2.05747 2.10420 Alpha virt. eigenvalues -- 2.12866 2.15874 2.16379 2.21807 2.24017 Alpha virt. eigenvalues -- 2.25827 2.27021 2.30433 2.31429 2.32077 Alpha virt. eigenvalues -- 2.38540 2.40982 2.41150 2.44511 2.45770 Alpha virt. eigenvalues -- 2.48412 2.52540 2.54763 2.59562 2.62919 Alpha virt. eigenvalues -- 2.67332 2.69129 2.69857 2.70413 2.73701 Alpha virt. eigenvalues -- 2.75652 2.83401 2.84920 2.85996 2.94539 Alpha virt. eigenvalues -- 3.11853 3.14236 4.01455 4.14537 4.14962 Alpha virt. eigenvalues -- 4.25174 4.27633 4.37383 4.41240 4.46803 Alpha virt. eigenvalues -- 4.51208 4.67786 4.94105 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17044 -19.17041 -10.29325 -10.24124 -10.24071 1 1 C 1S 0.00002 0.00002 0.99307 0.00001 0.00000 2 2S 0.00018 0.00020 0.04855 -0.00060 -0.00001 3 2PX -0.00011 -0.00013 -0.00076 -0.00005 0.00000 4 2PY -0.00029 0.00026 0.00000 0.00000 0.00013 5 2PZ -0.00012 -0.00013 -0.00052 -0.00005 0.00000 6 3S -0.00186 -0.00206 -0.01409 0.00255 0.00003 7 3PX 0.00034 0.00037 0.00091 -0.00117 -0.00001 8 3PY 0.00077 -0.00070 0.00000 0.00000 0.00010 9 3PZ 0.00031 0.00035 0.00027 -0.00089 -0.00001 10 4XX 0.00009 0.00010 -0.00870 0.00008 0.00000 11 4YY 0.00029 0.00032 -0.00878 -0.00001 0.00000 12 4ZZ 0.00008 0.00008 -0.00871 -0.00004 0.00000 13 4XY 0.00013 -0.00012 0.00000 0.00000 0.00000 14 4XZ 0.00008 0.00009 -0.00003 0.00022 0.00000 15 4YZ 0.00013 -0.00012 0.00000 0.00000 0.00002 16 2 C 1S 0.00001 0.00000 -0.00014 0.69494 0.70952 17 2S 0.00025 0.00009 -0.00042 0.03434 0.03627 18 2PX 0.00025 -0.00003 0.00001 0.00033 0.00027 19 2PY -0.00015 -0.00002 -0.00013 -0.00018 0.00016 20 2PZ 0.00019 -0.00001 0.00001 0.00058 0.00072 21 3S -0.00216 0.00005 0.00098 -0.00772 -0.02209 22 3PX -0.00100 0.00033 0.00065 0.00012 -0.00052 23 3PY 0.00071 0.00004 0.00051 0.00072 -0.00571 24 3PZ -0.00085 0.00032 0.00076 -0.00108 -0.00435 25 4XX 0.00014 -0.00002 0.00006 -0.00630 -0.00613 26 4YY 0.00010 -0.00009 -0.00004 -0.00632 -0.00578 27 4ZZ 0.00007 -0.00002 -0.00005 -0.00625 -0.00602 28 4XY -0.00009 -0.00002 0.00004 -0.00008 0.00005 29 4XZ 0.00009 -0.00002 0.00016 0.00016 0.00012 30 4YZ -0.00007 -0.00003 0.00000 0.00011 0.00002 31 3 C 1S 0.00000 0.00001 -0.00014 0.70915 -0.69532 32 2S 0.00006 0.00026 -0.00042 0.03507 -0.03557 33 2PX -0.00005 0.00025 0.00001 0.00033 -0.00027 34 2PY 0.00001 0.00015 0.00013 0.00018 0.00017 35 2PZ -0.00003 0.00019 0.00001 0.00060 -0.00071 36 3S 0.00026 -0.00215 0.00097 -0.00818 0.02194 37 3PX 0.00043 -0.00096 0.00065 0.00011 0.00052 38 3PY 0.00003 -0.00071 -0.00051 -0.00060 -0.00573 39 3PZ 0.00040 -0.00081 0.00075 -0.00117 0.00433 40 4XX -0.00004 0.00014 0.00006 -0.00642 0.00600 41 4YY -0.00010 0.00009 -0.00004 -0.00644 0.00565 42 4ZZ -0.00003 0.00007 -0.00005 -0.00637 0.00589 43 4XY 0.00001 0.00009 -0.00004 0.00008 0.00006 44 4XZ -0.00002 0.00009 0.00016 0.00016 -0.00012 45 4YZ 0.00002 0.00008 0.00000 -0.00011 0.00002 46 4 H 1S 0.00012 0.00013 -0.00018 -0.00010 0.00000 47 2S 0.00007 0.00008 0.00246 0.00002 0.00000 48 5 H 1S 0.00012 0.00006 0.00006 -0.00022 -0.00016 49 2S 0.00007 0.00009 0.00033 0.00145 0.00019 50 6 H 1S 0.00005 0.00012 0.00006 -0.00022 0.00016 51 2S 0.00009 0.00008 0.00033 0.00146 -0.00016 52 7 H 1S 0.00008 0.00009 -0.00008 -0.00011 0.00000 53 2S 0.00015 0.00017 0.00274 0.00000 0.00000 54 8 O 1S 0.99146 0.04981 -0.00008 -0.00005 -0.00016 55 2S 0.02568 0.00136 -0.00007 -0.00002 -0.00050 56 2PX -0.00020 -0.00001 -0.00008 0.00008 0.00004 57 2PY 0.00086 0.00003 0.00000 0.00003 -0.00003 58 2PZ -0.00014 0.00001 -0.00006 0.00006 0.00002 59 3S 0.01305 0.00048 0.00167 0.00065 0.00466 60 3PX -0.00040 0.00008 0.00058 -0.00049 -0.00093 61 3PY 0.00036 0.00010 -0.00011 -0.00053 0.00056 62 3PZ -0.00014 0.00001 0.00044 -0.00018 -0.00018 63 4XX -0.00820 -0.00038 -0.00017 -0.00019 -0.00038 64 4YY -0.00828 -0.00044 -0.00050 -0.00006 -0.00044 65 4ZZ -0.00820 -0.00038 -0.00007 -0.00014 -0.00042 66 4XY -0.00002 0.00001 -0.00018 0.00006 0.00013 67 4XZ -0.00004 -0.00002 -0.00018 -0.00028 -0.00034 68 4YZ -0.00001 0.00000 -0.00016 0.00007 0.00012 69 9 O 1S -0.04980 0.99146 -0.00008 -0.00005 0.00016 70 2S -0.00122 0.02568 -0.00007 -0.00003 0.00050 71 2PX 0.00001 -0.00020 -0.00008 0.00008 -0.00004 72 2PY 0.00005 -0.00086 0.00000 -0.00003 -0.00003 73 2PZ 0.00002 -0.00014 -0.00006 0.00006 -0.00002 74 3S -0.00083 0.01303 0.00167 0.00075 -0.00465 75 3PX 0.00012 -0.00039 0.00058 -0.00051 0.00092 76 3PY -0.00007 -0.00037 0.00011 0.00052 0.00057 77 3PZ 0.00002 -0.00014 0.00044 -0.00018 0.00017 78 4XX 0.00044 -0.00820 -0.00017 -0.00020 0.00037 79 4YY 0.00039 -0.00829 -0.00050 -0.00007 0.00044 80 4ZZ 0.00044 -0.00820 -0.00007 -0.00015 0.00042 81 4XY -0.00001 0.00001 0.00018 -0.00007 0.00013 82 4XZ -0.00002 -0.00005 -0.00018 -0.00029 0.00034 83 4YZ 0.00000 0.00001 0.00016 -0.00007 0.00012 84 10 C 1S -0.00002 0.00001 -0.00004 -0.00011 0.00015 85 2S -0.00008 0.00002 -0.00010 -0.00016 0.00035 86 2PX -0.00003 0.00004 -0.00009 -0.00013 0.00014 87 2PY 0.00001 0.00000 0.00007 0.00005 0.00002 88 2PZ 0.00001 -0.00006 0.00002 0.00021 -0.00029 89 3S 0.00073 -0.00018 0.00078 -0.00016 -0.00023 90 3PX 0.00011 0.00005 0.00010 0.00063 -0.00158 91 3PY -0.00019 0.00034 -0.00001 -0.00021 0.00097 92 3PZ -0.00036 0.00048 -0.00057 -0.00027 0.00039 93 4XX -0.00003 0.00004 -0.00006 -0.00007 0.00011 94 4YY -0.00001 0.00001 -0.00005 -0.00011 0.00012 95 4ZZ -0.00002 0.00000 -0.00001 -0.00011 0.00017 96 4XY -0.00001 0.00000 0.00003 0.00001 0.00006 97 4XZ 0.00001 -0.00003 0.00003 -0.00001 0.00000 98 4YZ 0.00001 -0.00001 -0.00002 -0.00004 -0.00004 99 11 C 1S 0.00001 -0.00002 -0.00004 -0.00011 -0.00015 100 2S 0.00002 -0.00008 -0.00010 -0.00015 -0.00035 101 2PX 0.00004 -0.00003 -0.00009 -0.00013 -0.00014 102 2PY 0.00000 -0.00001 -0.00007 -0.00005 0.00002 103 2PZ -0.00006 0.00000 0.00002 0.00021 0.00029 104 3S -0.00025 0.00071 0.00078 -0.00016 0.00023 105 3PX 0.00003 0.00012 0.00010 0.00060 0.00160 106 3PY -0.00036 0.00016 0.00001 0.00019 0.00098 107 3PZ 0.00052 -0.00031 -0.00057 -0.00026 -0.00039 108 4XX 0.00004 -0.00003 -0.00006 -0.00007 -0.00012 109 4YY 0.00001 -0.00001 -0.00005 -0.00011 -0.00012 110 4ZZ 0.00000 -0.00002 -0.00001 -0.00011 -0.00017 111 4XY 0.00000 0.00001 -0.00003 -0.00001 0.00006 112 4XZ -0.00003 0.00001 0.00003 -0.00001 0.00000 113 4YZ 0.00001 -0.00001 0.00002 0.00004 -0.00004 114 12 H 1S -0.00006 0.00010 -0.00008 -0.00003 0.00016 115 2S 0.00001 -0.00047 0.00006 -0.00040 0.00042 116 13 H 1S 0.00001 -0.00004 0.00002 0.00005 -0.00012 117 2S 0.00010 -0.00016 0.00017 0.00053 -0.00087 118 14 H 1S 0.00010 -0.00005 -0.00008 -0.00003 -0.00016 119 2S -0.00047 -0.00004 0.00006 -0.00040 -0.00043 120 15 H 1S -0.00004 0.00000 0.00002 0.00004 0.00012 121 2S -0.00017 0.00009 0.00018 0.00051 0.00088 122 16 C 1S 0.00002 0.00000 -0.00002 -0.00010 -0.00004 123 2S 0.00013 -0.00002 -0.00008 -0.00017 -0.00011 124 2PX -0.00001 -0.00001 -0.00001 -0.00006 -0.00004 125 2PY 0.00001 0.00001 -0.00005 -0.00002 0.00001 126 2PZ -0.00003 -0.00001 0.00001 0.00001 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-0.00026 0.00012 -0.00044 147 3PZ 0.00020 -0.00032 0.00022 -0.00008 0.00075 148 4XX 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 149 4YY 0.00000 0.00002 -0.00003 -0.00007 0.00007 150 4ZZ -0.00001 0.00004 -0.00003 -0.00011 0.00005 151 4XY 0.00000 -0.00001 -0.00001 0.00002 -0.00001 152 4XZ 0.00000 -0.00003 0.00002 -0.00002 0.00001 153 4YZ 0.00001 -0.00001 0.00000 0.00007 -0.00007 154 19 H 1S 0.00002 0.00002 0.00003 0.00002 0.00003 155 2S 0.00010 -0.00008 0.00014 -0.00020 0.00037 156 20 C 1S 0.00001 -0.00002 0.00006 -0.00006 0.00021 157 2S 0.00004 -0.00015 0.00018 -0.00047 0.00108 158 2PX 0.00001 0.00005 0.00003 -0.00004 -0.00002 159 2PY 0.00001 0.00000 -0.00006 0.00008 -0.00013 160 2PZ 0.00001 0.00002 0.00002 -0.00005 0.00017 161 3S -0.00057 0.00129 -0.00118 0.00193 -0.00513 162 3PX -0.00008 -0.00024 -0.00025 0.00104 -0.00109 163 3PY 0.00027 -0.00059 0.00082 -0.00047 0.00183 164 3PZ -0.00015 -0.00032 -0.00040 -0.00009 0.00005 165 4XX -0.00001 0.00004 0.00005 -0.00003 0.00008 166 4YY 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176 2PY 0.72169 177 2PZ 0.68157 178 3S 0.60311 179 3PX 0.30471 180 3PY 0.25711 181 3PZ 0.25874 182 4XX -0.01402 183 4YY 0.01101 184 4ZZ -0.00501 185 4XY 0.00445 186 4XZ 0.00747 187 4YZ 0.00653 188 23 H 1S 0.53364 189 2S 0.33921 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.680554 -0.052114 -0.052140 0.364833 0.005573 0.005571 2 C -0.052114 4.956429 0.452979 0.003054 0.382432 -0.039909 3 C -0.052140 0.452979 4.956554 0.003054 -0.039916 0.382457 4 H 0.364833 0.003054 0.003054 0.610350 0.000110 0.000111 5 H 0.005573 0.382432 -0.039916 0.000110 0.551196 -0.001043 6 H 0.005571 -0.039909 0.382457 0.000111 -0.001043 0.551330 7 H 0.357217 0.005200 0.005197 -0.062048 -0.000368 -0.000368 8 O 0.246423 0.209196 -0.032255 -0.037515 -0.037945 0.002414 9 O 0.246459 -0.032238 0.209131 -0.037521 0.002416 -0.037963 10 C -0.000417 -0.018655 -0.009698 0.000098 0.000293 0.001373 11 C -0.000426 -0.009607 -0.018605 0.000098 0.001363 0.000291 12 H -0.000778 0.001400 -0.012426 0.000315 -0.000069 0.000686 13 H -0.000022 0.000377 0.002676 -0.000002 0.000006 -0.000098 14 H -0.000782 -0.012465 0.001401 0.000317 0.000686 -0.000069 15 H -0.000022 0.002671 0.000377 -0.000002 -0.000098 0.000006 16 C -0.000148 -0.034377 -0.032960 0.000013 -0.006342 0.002513 17 H 0.000000 0.001182 -0.000001 0.000000 0.000553 0.000003 18 C -0.000148 -0.033057 -0.034548 0.000013 0.002526 -0.006349 19 H 0.000000 -0.000002 0.001183 0.000000 0.000003 0.000553 20 C 0.000315 -0.011953 0.159233 -0.000132 0.001795 -0.031367 21 H -0.000094 0.001874 -0.014306 0.000001 -0.000049 -0.001378 22 C 0.000315 0.159040 -0.011945 -0.000132 -0.031275 0.001797 23 H -0.000093 -0.014252 0.001864 0.000001 -0.001364 -0.000048 7 8 9 10 11 12 1 C 0.357217 0.246423 0.246459 -0.000417 -0.000426 -0.000778 2 C 0.005200 0.209196 -0.032238 -0.018655 -0.009607 0.001400 3 C 0.005197 -0.032255 0.209131 -0.009698 -0.018605 -0.012426 4 H -0.062048 -0.037515 -0.037521 0.000098 0.000098 0.000315 5 H -0.000368 -0.037945 0.002416 0.000293 0.001363 -0.000069 6 H -0.000368 0.002414 -0.037963 0.001373 0.000291 0.000686 7 H 0.641548 -0.047750 -0.047746 0.000551 0.000556 -0.001628 8 O -0.047750 8.238436 -0.040235 0.001090 -0.007169 -0.000047 9 O -0.047746 -0.040235 8.238572 -0.007156 0.001086 0.016336 10 C 0.000551 0.001090 -0.007156 5.061541 0.339166 0.352040 11 C 0.000556 -0.007169 0.001086 0.339166 5.061495 -0.030483 12 H -0.001628 -0.000047 0.016336 0.352040 -0.030483 0.608660 13 H 0.000046 -0.000035 0.000097 0.372512 -0.032915 -0.040761 14 H -0.001636 0.016363 -0.000047 -0.030488 0.351999 -0.014028 15 H 0.000047 0.000097 -0.000035 -0.032928 0.372535 0.004661 16 C -0.000070 0.001068 0.000992 -0.030718 -0.021575 0.000941 17 H 0.000000 -0.000032 0.000002 -0.000188 0.005457 0.000016 18 C -0.000070 0.000995 0.001076 -0.021548 -0.030729 0.003920 19 H 0.000000 0.000002 -0.000032 0.005455 -0.000187 -0.000192 20 C 0.000910 -0.000631 -0.021089 0.375263 -0.035357 -0.033996 21 H 0.000011 -0.000023 0.001401 -0.049995 0.005444 -0.000704 22 C 0.000908 -0.021077 -0.000631 -0.035375 0.375335 0.001758 23 H 0.000011 0.001401 -0.000023 0.005445 -0.050008 -0.000175 13 14 15 16 17 18 1 C -0.000022 -0.000782 -0.000022 -0.000148 0.000000 -0.000148 2 C 0.000377 -0.012465 0.002671 -0.034377 0.001182 -0.033057 3 C 0.002676 0.001401 0.000377 -0.032960 -0.000001 -0.034548 4 H -0.000002 0.000317 -0.000002 0.000013 0.000000 0.000013 5 H 0.000006 0.000686 -0.000098 -0.006342 0.000553 0.002526 6 H -0.000098 -0.000069 0.000006 0.002513 0.000003 -0.006349 7 H 0.000046 -0.001636 0.000047 -0.000070 0.000000 -0.000070 8 O -0.000035 0.016363 0.000097 0.001068 -0.000032 0.000995 9 O 0.000097 -0.000047 -0.000035 0.000992 0.000002 0.001076 10 C 0.372512 -0.030488 -0.032928 -0.030718 -0.000188 -0.021548 11 C -0.032915 0.351999 0.372535 -0.021575 0.005457 -0.030729 12 H -0.040761 -0.014028 0.004661 0.000941 0.000016 0.003920 13 H 0.604306 0.004665 -0.013179 0.002118 0.000006 -0.006120 14 H 0.004665 0.608775 -0.040783 0.003916 -0.000192 0.000944 15 H -0.013179 -0.040783 0.604319 -0.006108 -0.000043 0.002110 16 C 0.002118 0.003916 -0.006108 4.926446 0.368697 0.551164 17 H 0.000006 -0.000192 -0.000043 0.368697 0.622253 -0.050684 18 C -0.006120 0.000944 0.002110 0.551164 -0.050684 4.927024 19 H -0.000043 0.000016 0.000006 -0.050661 -0.007451 0.368712 20 C -0.038342 0.001748 0.002054 -0.044459 0.006255 0.511239 21 H -0.000810 -0.000175 -0.000125 0.007152 -0.000136 -0.041424 22 C 0.002042 -0.034012 -0.038346 0.511492 -0.053713 -0.044517 23 H -0.000125 -0.000701 -0.000811 -0.041434 -0.007466 0.007152 19 20 21 22 23 1 C 0.000000 0.000315 -0.000094 0.000315 -0.000093 2 C -0.000002 -0.011953 0.001874 0.159040 -0.014252 3 C 0.001183 0.159233 -0.014306 -0.011945 0.001864 4 H 0.000000 -0.000132 0.000001 -0.000132 0.000001 5 H 0.000003 0.001795 -0.000049 -0.031275 -0.001364 6 H 0.000553 -0.031367 -0.001378 0.001797 -0.000048 7 H 0.000000 0.000910 0.000011 0.000908 0.000011 8 O 0.000002 -0.000631 -0.000023 -0.021077 0.001401 9 O -0.000032 -0.021089 0.001401 -0.000631 -0.000023 10 C 0.005455 0.375263 -0.049995 -0.035375 0.005445 11 C -0.000187 -0.035357 0.005444 0.375335 -0.050008 12 H -0.000192 -0.033996 -0.000704 0.001758 -0.000175 13 H -0.000043 -0.038342 -0.000810 0.002042 -0.000125 14 H 0.000016 0.001748 -0.000175 -0.034012 -0.000701 15 H 0.000006 0.002054 -0.000125 -0.038346 -0.000811 16 C -0.050661 -0.044459 0.007152 0.511492 -0.041434 17 H -0.007451 0.006255 -0.000136 -0.053713 -0.007466 18 C 0.368712 0.511239 -0.041424 -0.044517 0.007152 19 H 0.622229 -0.053715 -0.007465 0.006253 -0.000136 20 C -0.053715 5.029802 0.363138 -0.023856 0.000205 21 H -0.007465 0.363138 0.610288 0.000207 -0.000004 22 C 0.006253 -0.023856 0.000207 5.029580 0.363148 23 H -0.000136 0.000205 -0.000004 0.363148 0.610265 Mulliken charges: 1 1 C 0.199924 2 C 0.082795 3 C 0.082695 4 H 0.154985 5 H 0.169514 6 H 0.169489 7 H 0.149480 8 O -0.492770 9 O -0.492852 10 C -0.277661 11 C -0.277765 12 H 0.144551 13 H 0.143598 14 H 0.144547 15 H 0.143597 16 C -0.107660 17 H 0.115482 18 C -0.107682 19 H 0.115471 20 C -0.157061 21 H 0.127170 22 C -0.156995 23 H 0.127148 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.504388 2 C 0.252309 3 C 0.252185 8 O -0.492770 9 O -0.492852 10 C 0.010489 11 C 0.010378 16 C 0.007822 18 C 0.007789 20 C -0.029890 22 C -0.029847 APT charges: 1 1 C -0.539812 2 C -0.365144 3 C -0.365312 4 H 0.630642 5 H 0.517946 6 H 0.518080 7 H 0.319843 8 O -0.345434 9 O -0.345572 10 C -0.861246 11 C -0.861184 12 H 0.335043 13 H 0.546137 14 H 0.334837 15 H 0.546188 16 C -0.484235 17 H 0.584571 18 C -0.484465 19 H 0.584535 20 C -0.592989 21 H 0.460199 22 C -0.592875 23 H 0.460249 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.410673 2 C 0.152802 3 C 0.152768 8 O -0.345434 9 O -0.345572 10 C 0.019934 11 C 0.019841 16 C 0.100336 18 C 0.100070 20 C -0.132791 22 C -0.132626 Electronic spatial extent (au): = 1390.8089 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3098 Y= -0.0003 Z= -0.2094 Tot= 0.3739 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8600 YY= -66.1586 ZZ= -61.7267 XY= -0.0003 XZ= 2.6006 YZ= -0.0036 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2782 YY= -1.5768 ZZ= 2.8550 XY= -0.0003 XZ= 2.6006 YZ= -0.0036 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.8740 YYY= 0.0060 ZZZ= -2.9520 XYY= -5.2687 XXY= -0.0128 XXZ= 1.4997 XZZ= 3.9420 YZZ= -0.0030 YYZ= -5.0905 XYZ= -0.0091 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5212 YYYY= -454.7188 ZZZZ= -407.1845 XXXY= -0.0154 XXXZ= 19.5277 YYYX= 0.0115 YYYZ= -0.0075 ZZZX= -0.3748 ZZZY= 0.0116 XXYY= -253.5350 XXZZ= -216.4239 YYZZ= -137.9557 XXYZ= -0.0084 YYXZ= 3.5013 ZZXY= 0.0045 N-N= 6.604947963682D+02 E-N=-2.486043656141D+03 KE= 4.958095066974D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170442 29.026891 2 O -19.170406 29.026908 3 O -10.293247 15.889667 4 O -10.241236 15.882511 5 O -10.240708 15.893945 6 O -10.188210 15.890363 7 O -10.188171 15.886123 8 O -10.180514 15.882656 9 O -10.180317 15.889290 10 O -10.166793 15.876204 11 O -10.166279 15.886092 12 O -1.088065 2.283549 13 O -0.999376 2.767628 14 O -0.835084 1.394706 15 O -0.760559 1.677479 16 O -0.734134 1.497532 17 O -0.732316 1.513691 18 O -0.641311 1.900758 19 O -0.612377 1.610710 20 O -0.599426 1.542537 21 O -0.587123 1.401525 22 O -0.527542 1.247098 23 O -0.511451 1.103842 24 O -0.493559 1.049589 25 O -0.470953 1.359486 26 O -0.443151 1.028646 27 O -0.442923 1.607635 28 O -0.434985 1.690236 29 O -0.406477 1.392612 30 O -0.399571 1.219031 31 O -0.388389 1.811661 32 O -0.385876 1.223331 33 O -0.372176 1.422838 34 O -0.355798 1.385145 35 O -0.347151 2.473816 36 O -0.324463 1.482198 37 O -0.317522 1.405696 38 O -0.313660 1.774187 39 O -0.279430 1.502772 40 O -0.202598 1.352146 41 O -0.183868 1.752021 42 V 0.000719 1.510718 43 V 0.017761 1.637725 44 V 0.080534 0.954809 45 V 0.107051 1.041254 46 V 0.113917 1.991099 47 V 0.120981 0.961629 48 V 0.125960 1.514423 49 V 0.132782 1.334473 50 V 0.144510 1.273716 51 V 0.146387 1.254123 52 V 0.164482 1.925399 53 V 0.168397 1.646374 54 V 0.175842 1.299207 55 V 0.191586 1.262900 56 V 0.192288 1.997735 57 V 0.203069 1.233056 58 V 0.228795 1.228680 59 V 0.235366 1.167282 60 V 0.242941 1.427249 61 V 0.252964 1.464742 62 V 0.309580 1.689232 63 V 0.313849 1.508036 64 V 0.327900 1.919316 65 V 0.358493 2.545195 66 V 0.437469 1.981498 67 V 0.471546 1.808791 68 V 0.475899 1.813560 69 V 0.493259 1.677357 70 V 0.513320 2.067079 71 V 0.522663 1.955023 72 V 0.542365 2.475936 73 V 0.544417 1.920472 74 V 0.552831 1.952085 75 V 0.561827 2.277047 76 V 0.574665 2.142350 77 V 0.605495 2.269707 78 V 0.618999 1.980575 79 V 0.636766 1.989879 80 V 0.646209 2.490588 81 V 0.677818 2.473542 82 V 0.688261 2.500651 83 V 0.708612 2.479235 84 V 0.722650 2.481051 85 V 0.745059 2.569236 86 V 0.771366 2.526828 87 V 0.778570 2.228468 88 V 0.801046 2.668642 89 V 0.807649 2.458733 90 V 0.816160 2.575081 91 V 0.834038 2.514461 92 V 0.850862 2.703716 93 V 0.851691 2.261279 94 V 0.856987 2.778649 95 V 0.881760 2.806118 96 V 0.882716 2.627044 97 V 0.888649 2.727521 98 V 0.893900 2.460874 99 V 0.896016 2.577758 100 V 0.914025 2.683256 101 V 0.924719 2.584065 102 V 0.941923 2.582480 103 V 0.952608 2.695502 104 V 1.007914 2.239713 105 V 1.014808 2.432174 106 V 1.026729 2.835690 107 V 1.038033 2.336614 108 V 1.097716 3.175470 109 V 1.098673 2.942322 110 V 1.129614 2.461175 111 V 1.187384 2.702475 112 V 1.188703 3.036092 113 V 1.223285 2.411649 114 V 1.236829 2.496680 115 V 1.281784 2.619744 116 V 1.292368 2.575590 117 V 1.378392 2.658645 118 V 1.379652 2.833357 119 V 1.428254 2.612081 120 V 1.444510 2.590248 121 V 1.450976 2.632994 122 V 1.482597 2.611955 123 V 1.502811 2.854102 124 V 1.518745 2.815299 125 V 1.531069 2.760474 126 V 1.622137 2.793463 127 V 1.647081 2.764981 128 V 1.665554 2.877702 129 V 1.713918 2.911291 130 V 1.736640 2.905654 131 V 1.771914 2.929390 132 V 1.775592 3.074822 133 V 1.795638 3.099237 134 V 1.855942 3.224049 135 V 1.862766 3.107648 136 V 1.899382 3.317329 137 V 1.915598 3.229678 138 V 1.931442 3.860289 139 V 1.969212 3.391463 140 V 1.987781 3.402565 141 V 1.993941 3.617178 142 V 2.005415 3.415538 143 V 2.027541 3.666057 144 V 2.032408 3.533212 145 V 2.057468 3.452307 146 V 2.104200 3.470960 147 V 2.128656 3.541009 148 V 2.158737 3.709460 149 V 2.163788 3.695801 150 V 2.218067 3.479256 151 V 2.240167 3.498075 152 V 2.258267 3.596318 153 V 2.270214 3.523002 154 V 2.304326 3.965350 155 V 2.314290 3.629684 156 V 2.320769 3.612439 157 V 2.385404 3.744556 158 V 2.409821 3.825961 159 V 2.411502 3.714494 160 V 2.445110 3.898447 161 V 2.457703 3.856414 162 V 2.484117 3.900980 163 V 2.525402 3.951421 164 V 2.547634 4.030108 165 V 2.595620 4.300131 166 V 2.629194 4.422931 167 V 2.673322 4.227609 168 V 2.691290 4.250972 169 V 2.698574 4.367747 170 V 2.704128 4.335419 171 V 2.737007 4.261349 172 V 2.756524 4.301582 173 V 2.834013 4.415738 174 V 2.849205 4.641480 175 V 2.859957 4.635450 176 V 2.945391 4.770573 177 V 3.118528 4.888303 178 V 3.142357 4.867214 179 V 4.014547 10.856281 180 V 4.145374 10.684586 181 V 4.149624 10.153477 182 V 4.251744 10.325473 183 V 4.276330 10.302979 184 V 4.373834 10.564896 185 V 4.412399 10.414779 186 V 4.468027 10.422372 187 V 4.512083 10.458724 188 V 4.677865 10.784053 189 V 4.941052 11.865305 Total kinetic energy from orbitals= 4.958095066974D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.514 -0.013 175.147 1.189 -0.018 128.432 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 -0.021044112 0.000012067 -0.021561853 2 6 0.001370243 -0.021254959 0.022389492 3 6 0.001321741 0.021221235 0.022379207 4 1 0.000671712 -0.000008010 0.008315478 5 1 0.003586677 0.005358226 -0.009567929 6 1 0.003588235 -0.005363810 -0.009552020 7 1 0.007456785 0.000007109 -0.001841427 8 8 0.007560557 0.017449339 -0.001518429 9 8 0.007537142 -0.017453417 -0.001537596 10 6 0.000884628 0.008979948 0.012541124 11 6 0.000906079 -0.008975197 0.012533239 12 1 -0.008478192 -0.000239933 -0.003095210 13 1 0.004653201 -0.001708989 -0.004548768 14 1 -0.008485362 0.000229134 -0.003084122 15 1 0.004647582 0.001711393 -0.004544275 16 6 -0.018764576 0.018708728 0.000419928 17 1 0.000355879 -0.000821379 -0.002240577 18 6 -0.018783245 -0.018675848 0.000433002 19 1 0.000349908 0.000822082 -0.002247058 20 6 0.019805582 -0.001091984 -0.007039690 21 1 -0.004476988 0.000253405 0.000207810 22 6 0.019798324 0.001106689 -0.007038713 23 1 -0.004461798 -0.000265831 0.000198388 ------------------------------------------------------------------- Cartesian Forces: Max 0.022389492 RMS 0.010079632 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015334088 RMS 0.003646346 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 --- -0.04348 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01351 0.01369 0.01494 0.01591 Eigenvalues --- 0.01864 0.01977 0.02291 0.02366 0.02510 Eigenvalues --- 0.02913 0.03109 0.03317 0.03320 0.03727 Eigenvalues --- 0.04193 0.04291 0.04730 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06465 Eigenvalues --- 0.08244 0.08439 0.08848 0.09478 0.11215 Eigenvalues --- 0.11795 0.12189 0.12733 0.15492 0.16232 Eigenvalues --- 0.16924 0.18886 0.23094 0.23916 0.25540 Eigenvalues --- 0.26083 0.27580 0.28273 0.29850 0.30386 Eigenvalues --- 0.31018 0.32082 0.33255 0.33974 0.35163 Eigenvalues --- 0.35184 0.36042 0.36146 0.38802 0.38927 Eigenvalues --- 0.40717 0.40995 0.43345 Eigenvectors required to have negative eigenvalues: R11 R8 D16 D14 D35 1 0.55230 0.55188 0.18648 -0.18635 -0.13889 D23 R5 D19 D15 D97 1 0.13870 -0.13840 0.11764 -0.11756 0.11478 RFO step: Lambda0=4.435751258D-03 Lambda=-1.42332457D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.696 Iteration 1 RMS(Cart)= 0.03191469 RMS(Int)= 0.00050447 Iteration 2 RMS(Cart)= 0.00052657 RMS(Int)= 0.00021465 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07527 -0.00199 0.00000 0.00038 0.00038 2.07565 R2 2.07410 -0.00234 0.00000 -0.00114 -0.00142 2.07268 R3 2.74464 -0.01322 0.00000 -0.03749 -0.03754 2.70710 R4 2.74453 -0.01321 0.00000 -0.03746 -0.03751 2.70702 R5 2.64723 0.00406 0.00000 -0.01756 -0.01701 2.63022 R6 2.02842 0.00230 0.00000 0.00381 0.00381 2.03223 R7 2.66890 -0.00856 0.00000 -0.02608 -0.02628 2.64262 R8 4.05397 0.00078 0.00000 0.17488 0.17505 4.22902 R9 2.02853 0.00228 0.00000 0.00376 0.00376 2.03229 R10 2.66913 -0.00857 0.00000 -0.02613 -0.02633 2.64280 R11 4.05105 0.00079 0.00000 0.17528 0.17545 4.22651 R12 4.29280 0.00203 0.00000 0.05758 0.05764 4.35044 R13 4.28959 0.00203 0.00000 0.05776 0.05782 4.34741 R14 2.91201 0.00338 0.00000 0.02076 0.02068 2.93270 R15 2.09493 -0.00748 0.00000 -0.01617 -0.01602 2.07891 R16 2.09784 -0.00670 0.00000 -0.01457 -0.01457 2.08327 R17 2.84869 0.00304 0.00000 0.00832 0.00845 2.85714 R18 2.09493 -0.00748 0.00000 -0.01617 -0.01601 2.07892 R19 2.09784 -0.00669 0.00000 -0.01456 -0.01456 2.08328 R20 2.84856 0.00305 0.00000 0.00837 0.00849 2.85705 R21 2.05103 0.00172 0.00000 0.00358 0.00358 2.05461 R22 2.65761 -0.01366 0.00000 -0.00168 -0.00221 2.65540 R23 2.62790 0.01533 0.00000 -0.00355 -0.00380 2.62409 R24 2.05099 0.00172 0.00000 0.00360 0.00360 2.05459 R25 2.62805 0.01532 0.00000 -0.00361 -0.00385 2.62419 R26 2.05903 -0.00042 0.00000 -0.00087 -0.00087 2.05816 R27 2.05897 -0.00041 0.00000 -0.00084 -0.00084 2.05814 A1 2.02284 -0.00536 0.00000 -0.05673 -0.05653 1.96631 A2 1.88854 0.00114 0.00000 0.01767 0.01731 1.90585 A3 1.88856 0.00115 0.00000 0.01768 0.01732 1.90588 A4 1.89780 -0.00030 0.00000 0.00784 0.00760 1.90540 A5 1.89793 -0.00031 0.00000 0.00779 0.00756 1.90549 A6 1.86179 0.00452 0.00000 0.01074 0.01080 1.87259 A7 2.30137 -0.00511 0.00000 -0.03764 -0.03743 2.26394 A8 1.90606 -0.00242 0.00000 -0.00154 -0.00170 1.90437 A9 1.88079 -0.00064 0.00000 -0.00872 -0.00867 1.87212 A10 1.94105 0.00391 0.00000 0.03389 0.03379 1.97484 A11 1.53265 0.00303 0.00000 0.00501 0.00434 1.53699 A12 1.79092 0.00539 0.00000 0.02002 0.01987 1.81078 A13 2.30095 -0.00510 0.00000 -0.03754 -0.03733 2.26362 A14 1.90591 -0.00243 0.00000 -0.00155 -0.00171 1.90420 A15 1.88101 -0.00062 0.00000 -0.00865 -0.00859 1.87242 A16 1.94083 0.00390 0.00000 0.03388 0.03378 1.97461 A17 1.53344 0.00302 0.00000 0.00484 0.00417 1.53761 A18 1.79134 0.00539 0.00000 0.01994 0.01979 1.81113 A19 1.81229 -0.00011 0.00000 -0.00101 -0.00103 1.81126 A20 1.81257 -0.00011 0.00000 -0.00107 -0.00109 1.81149 A21 1.07263 -0.00008 0.00000 -0.00572 -0.00591 1.06672 A22 1.87450 0.00011 0.00000 -0.00453 -0.00453 1.86997 A23 1.87452 0.00012 0.00000 -0.00451 -0.00451 1.87001 A24 1.93012 0.00093 0.00000 0.00724 0.00705 1.93718 A25 1.91227 0.00040 0.00000 -0.00330 -0.00302 1.90925 A26 1.96886 -0.00115 0.00000 -0.00094 -0.00130 1.96756 A27 1.84598 -0.00035 0.00000 -0.00170 -0.00182 1.84416 A28 1.91828 -0.00015 0.00000 0.00339 0.00378 1.92205 A29 1.88369 0.00037 0.00000 -0.00510 -0.00514 1.87855 A30 1.93012 0.00093 0.00000 0.00727 0.00708 1.93720 A31 1.91228 0.00039 0.00000 -0.00332 -0.00303 1.90925 A32 1.96888 -0.00116 0.00000 -0.00095 -0.00132 1.96756 A33 1.84593 -0.00036 0.00000 -0.00172 -0.00185 1.84408 A34 1.91820 -0.00015 0.00000 0.00339 0.00378 1.92198 A35 1.88379 0.00038 0.00000 -0.00508 -0.00512 1.87867 A36 2.14578 -0.00066 0.00000 0.00478 0.00492 2.15070 A37 2.14716 -0.00067 0.00000 0.00467 0.00481 2.15197 A38 2.09694 -0.00005 0.00000 -0.00219 -0.00235 2.09460 A39 2.11452 -0.00009 0.00000 -0.00849 -0.00858 2.10595 A40 2.05856 -0.00022 0.00000 0.00588 0.00565 2.06421 A41 2.09701 -0.00005 0.00000 -0.00222 -0.00238 2.09463 A42 2.05843 -0.00023 0.00000 0.00588 0.00565 2.06408 A43 2.11456 -0.00008 0.00000 -0.00847 -0.00856 2.10601 A44 1.69758 -0.00310 0.00000 -0.03407 -0.03413 1.66345 A45 1.66931 0.00669 0.00000 0.03127 0.03104 1.70034 A46 1.71071 0.00005 0.00000 0.00503 0.00554 1.71624 A47 2.09745 -0.00051 0.00000 0.00067 0.00117 2.09862 A48 2.00366 0.00024 0.00000 0.01006 0.01001 2.01367 A49 2.10635 -0.00135 0.00000 -0.01238 -0.01280 2.09355 A50 1.69692 -0.00309 0.00000 -0.03397 -0.03404 1.66289 A51 1.66854 0.00670 0.00000 0.03138 0.03115 1.69969 A52 1.71105 0.00003 0.00000 0.00500 0.00550 1.71655 A53 2.09776 -0.00051 0.00000 0.00063 0.00113 2.09889 A54 2.00373 0.00024 0.00000 0.01004 0.00998 2.01372 A55 2.10641 -0.00134 0.00000 -0.01238 -0.01280 2.09361 D1 2.58713 0.00006 0.00000 0.00313 0.00323 2.59036 D2 -2.58767 -0.00006 0.00000 -0.00314 -0.00324 -2.59090 D3 -1.56495 -0.00246 0.00000 -0.00745 -0.00740 -1.57235 D4 -0.45656 -0.00258 0.00000 -0.01372 -0.01387 -0.47043 D5 0.45590 0.00257 0.00000 0.01374 0.01389 0.46979 D6 1.56429 0.00245 0.00000 0.00747 0.00742 1.57171 D7 -2.08587 -0.00575 0.00000 -0.05531 -0.05563 -2.14150 D8 1.98663 0.00037 0.00000 -0.00158 -0.00167 1.98496 D9 -0.05742 -0.00152 0.00000 -0.02046 -0.02049 -0.07791 D10 2.08589 0.00575 0.00000 0.05530 0.05562 2.14151 D11 -1.98651 -0.00038 0.00000 0.00155 0.00164 -1.98487 D12 0.05745 0.00153 0.00000 0.02046 0.02050 0.07794 D13 -0.00162 0.00000 0.00000 0.00022 0.00022 -0.00140 D14 -2.54389 0.00576 0.00000 -0.00374 -0.00368 -2.54757 D15 1.80570 0.00097 0.00000 -0.02188 -0.02157 1.78414 D16 2.54232 -0.00576 0.00000 0.00396 0.00390 2.54622 D17 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D18 -1.93355 -0.00479 0.00000 -0.01813 -0.01788 -1.95143 D19 -1.80780 -0.00097 0.00000 0.02216 0.02184 -1.78596 D20 1.93311 0.00479 0.00000 0.01819 0.01794 1.95106 D21 -0.00048 0.00000 0.00000 0.00006 0.00006 -0.00042 D22 0.03627 0.00082 0.00000 0.01264 0.01255 0.04882 D23 2.71158 -0.00651 0.00000 -0.00818 -0.00844 2.70314 D24 -1.95587 -0.00008 0.00000 0.01348 0.01345 -1.94241 D25 -1.10246 -0.00277 0.00000 -0.01813 -0.01773 -1.12019 D26 1.01731 -0.00250 0.00000 -0.01748 -0.01723 1.00008 D27 -3.13442 -0.00234 0.00000 -0.02205 -0.02173 3.12703 D28 2.84985 0.00168 0.00000 0.02268 0.02289 2.87274 D29 -1.31357 0.00195 0.00000 0.02333 0.02339 -1.29017 D30 0.81789 0.00211 0.00000 0.01876 0.01889 0.83677 D31 0.90808 -0.00326 0.00000 -0.01413 -0.01404 0.89403 D32 3.02784 -0.00299 0.00000 -0.01348 -0.01354 3.01430 D33 -1.12389 -0.00284 0.00000 -0.01805 -0.01805 -1.14193 D34 -0.03634 -0.00082 0.00000 -0.01264 -0.01255 -0.04890 D35 -2.71028 0.00651 0.00000 0.00803 0.00828 -2.70200 D36 1.95618 0.00010 0.00000 -0.01344 -0.01341 1.94277 D37 1.10320 0.00276 0.00000 0.01803 0.01763 1.12083 D38 -1.01653 0.00248 0.00000 0.01738 0.01713 -0.99940 D39 3.13516 0.00233 0.00000 0.02196 0.02165 -3.12638 D40 -2.84919 -0.00168 0.00000 -0.02274 -0.02295 -2.87214 D41 1.31427 -0.00196 0.00000 -0.02339 -0.02345 1.29081 D42 -0.81723 -0.00211 0.00000 -0.01881 -0.01893 -0.83616 D43 -0.90744 0.00326 0.00000 0.01405 0.01396 -0.89348 D44 -3.02717 0.00298 0.00000 0.01340 0.01345 -3.01372 D45 1.12451 0.00283 0.00000 0.01798 0.01798 1.14249 D46 1.20940 0.00071 0.00000 0.02207 0.02217 1.23157 D47 -0.50866 0.00079 0.00000 0.02375 0.02388 -0.48477 D48 -1.20920 -0.00071 0.00000 -0.02217 -0.02227 -1.23147 D49 0.50839 -0.00079 0.00000 -0.02375 -0.02388 0.48451 D50 -0.00100 0.00000 0.00000 0.00008 0.00008 -0.00092 D51 2.02706 0.00034 0.00000 0.00024 0.00013 2.02719 D52 -2.15715 0.00034 0.00000 -0.00913 -0.00929 -2.16644 D53 -2.02912 -0.00034 0.00000 -0.00010 0.00000 -2.02912 D54 -0.00106 0.00000 0.00000 0.00006 0.00006 -0.00100 D55 2.09791 -0.00001 0.00000 -0.00931 -0.00936 2.08855 D56 2.15524 -0.00033 0.00000 0.00928 0.00943 2.16467 D57 -2.09988 0.00001 0.00000 0.00943 0.00948 -2.09040 D58 -0.00091 0.00000 0.00000 0.00006 0.00006 -0.00084 D59 0.46391 -0.00052 0.00000 -0.01911 -0.01936 0.44455 D60 2.53282 0.00023 0.00000 -0.02022 -0.02031 2.51251 D61 -1.72126 0.00040 0.00000 -0.02545 -0.02547 -1.74673 D62 -1.17311 -0.00265 0.00000 -0.02739 -0.02697 -1.20008 D63 0.58763 0.00322 0.00000 -0.01129 -0.01111 0.57652 D64 -2.95933 -0.00120 0.00000 -0.01833 -0.01818 -2.97751 D65 0.98968 -0.00238 0.00000 -0.01611 -0.01585 0.97383 D66 2.75042 0.00349 0.00000 0.00000 0.00001 2.75043 D67 -0.79654 -0.00094 0.00000 -0.00704 -0.00706 -0.80361 D68 2.99493 -0.00267 0.00000 -0.01915 -0.01887 2.97606 D69 -1.52752 0.00320 0.00000 -0.00304 -0.00301 -1.53053 D70 1.20871 -0.00123 0.00000 -0.01008 -0.01008 1.19863 D71 -0.46309 0.00052 0.00000 0.01906 0.01931 -0.44377 D72 -2.53198 -0.00023 0.00000 0.02019 0.02028 -2.51169 D73 1.72205 -0.00041 0.00000 0.02541 0.02543 1.74748 D74 1.17337 0.00266 0.00000 0.02748 0.02705 1.20042 D75 -0.58613 -0.00322 0.00000 0.01120 0.01101 -0.57512 D76 2.95967 0.00120 0.00000 0.01841 0.01826 2.97793 D77 -0.98937 0.00239 0.00000 0.01616 0.01591 -0.97346 D78 -2.74887 -0.00349 0.00000 -0.00012 -0.00013 -2.74900 D79 0.79693 0.00093 0.00000 0.00709 0.00712 0.80405 D80 -2.99457 0.00268 0.00000 0.01922 0.01894 -2.97563 D81 1.52911 -0.00320 0.00000 0.00294 0.00290 1.53201 D82 -1.20827 0.00122 0.00000 0.01015 0.01015 -1.19812 D83 0.00004 0.00000 0.00000 -0.00006 -0.00006 -0.00002 D84 -2.96988 0.00234 0.00000 0.03185 0.03212 -2.93777 D85 2.97005 -0.00234 0.00000 -0.03193 -0.03219 2.93785 D86 0.00013 0.00000 0.00000 -0.00002 -0.00001 0.00011 D87 1.80844 0.00098 0.00000 -0.02040 -0.02026 1.78818 D88 -2.69923 0.00134 0.00000 -0.04099 -0.04097 -2.74021 D89 0.01426 -0.00297 0.00000 -0.04322 -0.04309 -0.02883 D90 -1.15976 0.00333 0.00000 0.01113 0.01143 -1.14832 D91 0.61576 0.00369 0.00000 -0.00946 -0.00928 0.60648 D92 -2.95394 -0.00061 0.00000 -0.01169 -0.01139 -2.96533 D93 1.16030 -0.00335 0.00000 -0.01126 -0.01157 1.14873 D94 -0.61639 -0.00369 0.00000 0.00950 0.00932 -0.60707 D95 2.95454 0.00061 0.00000 0.01152 0.01122 2.96577 D96 -1.80781 -0.00099 0.00000 0.02032 0.02018 -1.78763 D97 2.69869 -0.00133 0.00000 0.04108 0.04107 2.73975 D98 -0.01357 0.00297 0.00000 0.04310 0.04297 0.02940 Item Value Threshold Converged? Maximum Force 0.015334 0.000450 NO RMS Force 0.003646 0.000300 NO Maximum Displacement 0.121827 0.001800 NO RMS Displacement 0.031918 0.001200 NO Predicted change in Energy=-4.923605D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.472537 0.046439 -0.008723 2 6 0 -2.167006 -0.648497 -1.363129 3 6 0 -2.166943 0.743354 -1.362323 4 1 0 0.588771 0.046465 -0.291714 5 1 0 -2.437793 -1.335175 -2.145212 6 1 0 -2.436656 1.430717 -2.144220 7 1 0 -0.620082 0.045757 1.078123 8 8 0 -1.109866 -1.106874 -0.570722 9 8 0 -1.109588 1.200527 -0.569337 10 6 0 -3.566585 0.822759 1.076651 11 6 0 -3.566473 -0.729157 1.076396 12 1 0 -2.581082 1.216886 1.365946 13 1 0 -4.269983 1.188623 1.842620 14 1 0 -2.580649 -1.123261 1.364652 15 1 0 -4.269052 -1.095369 1.842955 16 6 0 -4.929088 -0.655267 -1.037278 17 1 0 -5.513427 -1.198909 -1.775600 18 6 0 -4.928714 0.749910 -1.037243 19 1 0 -5.512730 1.293931 -1.775528 20 6 0 -3.991148 1.407205 -0.251545 21 1 0 -3.854952 2.483014 -0.352986 22 6 0 -3.992057 -1.313224 -0.251590 23 1 0 -3.856190 -2.389030 -0.353395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.277845 0.000000 3 C 2.277923 1.391851 0.000000 4 H 1.098389 3.037303 3.037403 0.000000 5 H 3.214915 1.075410 2.237535 3.808475 0.000000 6 H 3.214706 2.237397 1.075443 3.808037 2.765893 7 H 1.096815 2.972318 2.972405 1.826958 3.949802 8 O 1.432537 1.398415 2.273189 2.072053 2.072325 9 O 1.432495 2.273132 1.398510 2.072042 3.267613 10 C 3.369547 3.174263 2.813165 4.443202 4.038719 11 C 3.369195 2.813592 3.174008 4.442901 3.466978 12 H 2.775901 3.331511 2.799856 3.763734 4.343015 13 H 4.376374 4.251393 3.859106 5.428388 5.062537 14 H 2.774616 2.799516 3.330435 3.762583 3.519156 15 H 4.375610 3.859698 4.251302 5.427619 4.395053 16 C 4.627220 2.781244 3.113076 5.612046 2.810043 17 H 5.484827 3.416375 3.891291 6.402320 3.100759 18 C 4.627120 3.112680 2.780845 5.611889 3.432180 19 H 5.484649 3.890625 3.415869 6.402046 4.062524 20 C 3.780380 2.964629 2.236571 4.777959 3.676892 21 H 4.182839 3.698095 2.625748 5.068254 4.449604 22 C 3.780832 2.237899 2.965516 4.778531 2.449903 23 H 4.183231 2.627235 3.699098 5.068839 2.516559 6 7 8 9 10 6 H 0.000000 7 H 3.949880 0.000000 8 O 3.267359 2.070540 0.000000 9 O 2.072282 2.070564 2.307401 0.000000 10 C 3.467039 3.047231 3.531684 2.981413 0.000000 11 C 4.039049 3.046591 2.981709 3.531063 1.551917 12 H 3.519638 2.302153 3.363781 2.431231 1.100111 13 H 4.394837 3.900305 4.591281 3.975648 1.102421 14 H 4.342317 2.300549 2.430873 3.362191 2.200457 15 H 5.063235 3.898990 3.975730 4.590480 2.181719 16 C 3.433492 4.851174 3.874027 4.272179 2.917134 17 H 4.064153 5.799807 4.566351 5.158116 4.001584 18 C 2.810560 4.851280 4.271872 3.873979 2.515800 19 H 3.101108 5.799937 5.157580 4.566319 3.484882 20 C 2.449330 3.871130 3.837220 2.906389 1.511931 21 H 2.515435 4.295658 4.524401 3.037861 2.209856 22 C 3.678388 3.871070 2.907139 3.837778 2.551015 23 H 4.451135 4.295326 3.038660 4.524972 3.527675 11 12 13 14 15 11 C 0.000000 12 H 2.200436 0.000000 13 H 2.181721 1.755107 0.000000 14 H 1.100118 2.340148 2.902949 0.000000 15 H 1.102425 2.902293 2.283991 1.755067 0.000000 16 C 2.515909 3.846241 3.482551 3.391674 2.987486 17 H 3.484994 4.929911 4.509764 4.297452 3.827940 18 C 2.917330 3.391867 2.986638 3.845944 3.483640 19 H 4.001784 4.297598 3.827075 4.929568 4.510976 20 C 2.551044 2.154248 2.123924 3.317358 3.275215 21 H 3.527662 2.486071 2.582322 4.192773 4.218821 22 C 1.511887 3.317941 3.274476 2.154158 2.123983 23 H 2.209845 4.193407 4.218211 2.486133 2.582240 16 17 18 19 20 16 C 0.000000 17 H 1.087253 0.000000 18 C 1.405177 2.164476 0.000000 19 H 2.164492 2.492840 1.087243 0.000000 20 C 2.398103 3.381111 1.388664 2.156517 0.000000 21 H 3.386861 4.281463 2.150539 2.487121 1.089130 22 C 1.388611 2.156442 2.398146 3.381138 2.720430 23 H 2.150521 2.487065 3.386872 4.281447 3.799999 21 22 23 21 H 0.000000 22 C 3.800066 0.000000 23 H 4.872044 1.089120 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.373194 -0.000401 0.384191 2 6 0 0.698412 -0.695542 -0.994382 3 6 0 0.698389 0.696309 -0.993690 4 1 0 3.438461 -0.000340 0.116490 5 1 0 0.438935 -1.382300 -1.780221 6 1 0 0.439909 1.383593 -1.779442 7 1 0 2.210036 -0.001002 1.468803 8 8 0 1.744074 -1.153796 -0.186818 9 8 0 1.744207 1.153605 -0.185621 10 6 0 -0.736183 0.775838 1.424899 11 6 0 -0.735984 -0.776079 1.424775 12 1 0 0.245037 1.170043 1.728302 13 1 0 -1.450541 1.141725 2.180645 14 1 0 0.245615 -1.170105 1.727208 15 1 0 -1.449493 -1.142266 2.181182 16 6 0 -2.068069 -0.702437 -0.708280 17 1 0 -2.641703 -1.246172 -1.454882 18 6 0 -2.067772 0.702740 -0.708356 19 1 0 -2.641140 1.246668 -1.455007 20 6 0 -1.141636 1.360151 0.090688 21 1 0 -1.004053 2.435959 -0.008874 22 6 0 -1.142398 -1.360278 0.090855 23 1 0 -1.005023 -2.436085 -0.008896 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9062563 1.0592569 0.9900206 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 656.3033378206 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zm714\Yr 3\Spring Labs\Transition States\Exercise 2 (new)\Exo B3LYP\TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000043 0.006227 -0.000025 Ang= 0.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.486810222 A.U. after 13 cycles NFock= 13 Conv=0.59D-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 -0.007252632 0.000003664 -0.007840846 2 6 -0.000812972 -0.009572306 0.009135820 3 6 -0.000818772 0.009551905 0.009124830 4 1 0.000423826 -0.000003226 0.003742475 5 1 0.001636366 0.002789442 -0.004256559 6 1 0.001628004 -0.002791046 -0.004250109 7 1 0.003961089 0.000003777 0.000141192 8 8 0.004071990 0.005750798 -0.001397904 9 8 0.004065075 -0.005748664 -0.001403424 10 6 -0.000208725 0.002875155 0.004858833 11 6 -0.000200765 -0.002874916 0.004856638 12 1 -0.003323005 0.000540681 -0.001804013 13 1 0.001509933 -0.000581706 -0.001408763 14 1 -0.003328931 -0.000545986 -0.001799460 15 1 0.001506856 0.000582215 -0.001408565 16 6 -0.008263549 0.006059655 0.001194720 17 1 0.000583022 -0.000240333 -0.001145560 18 6 -0.008269605 -0.006048131 0.001196533 19 1 0.000581138 0.000240337 -0.001147859 20 6 0.008644910 -0.000582023 -0.003673767 21 1 -0.002393215 0.000225522 0.000485437 22 6 0.008648089 0.000594221 -0.003680093 23 1 -0.002388126 -0.000229036 0.000480444 ------------------------------------------------------------------- Cartesian Forces: Max 0.009572306 RMS 0.004105235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005760550 RMS 0.001410098 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04204 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01363 0.01369 0.01493 0.01582 Eigenvalues --- 0.01828 0.01977 0.02291 0.02359 0.02510 Eigenvalues --- 0.02908 0.03108 0.03316 0.03320 0.03726 Eigenvalues --- 0.04171 0.04290 0.04729 0.05028 0.05279 Eigenvalues --- 0.05302 0.05452 0.05632 0.06218 0.06465 Eigenvalues --- 0.08241 0.08399 0.08865 0.09429 0.11209 Eigenvalues --- 0.11789 0.12181 0.12728 0.15490 0.16236 Eigenvalues --- 0.16921 0.18899 0.23091 0.23913 0.25534 Eigenvalues --- 0.26075 0.27577 0.28270 0.29835 0.30385 Eigenvalues --- 0.31001 0.32081 0.33288 0.33984 0.35163 Eigenvalues --- 0.35185 0.36042 0.36146 0.38802 0.38926 Eigenvalues --- 0.40713 0.40994 0.43288 Eigenvectors required to have negative eigenvalues: R11 R8 D16 D14 D35 1 0.55601 0.55561 0.18269 -0.18258 -0.14317 D23 R5 D19 D15 D97 1 0.14301 -0.13457 0.11436 -0.11431 0.11015 RFO step: Lambda0=7.678846125D-04 Lambda=-3.69523227D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02754137 RMS(Int)= 0.00035396 Iteration 2 RMS(Cart)= 0.00034789 RMS(Int)= 0.00016695 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07565 -0.00055 0.00000 0.00031 0.00031 2.07597 R2 2.07268 -0.00059 0.00000 0.00197 0.00182 2.07450 R3 2.70710 -0.00402 0.00000 -0.01498 -0.01509 2.69201 R4 2.70702 -0.00402 0.00000 -0.01494 -0.01506 2.69197 R5 2.63022 0.00241 0.00000 -0.00818 -0.00775 2.62246 R6 2.03223 0.00090 0.00000 0.00293 0.00293 2.03516 R7 2.64262 -0.00220 0.00000 -0.01141 -0.01140 2.63122 R8 4.22902 0.00083 0.00000 0.12774 0.12787 4.35689 R9 2.03229 0.00090 0.00000 0.00288 0.00288 2.03517 R10 2.64280 -0.00220 0.00000 -0.01152 -0.01151 2.63129 R11 4.22651 0.00084 0.00000 0.12901 0.12914 4.35565 R12 4.35044 0.00153 0.00000 0.07365 0.07365 4.42408 R13 4.34741 0.00154 0.00000 0.07437 0.07437 4.42178 R14 2.93270 0.00133 0.00000 0.01205 0.01198 2.94468 R15 2.07891 -0.00230 0.00000 -0.00845 -0.00845 2.07045 R16 2.08327 -0.00214 0.00000 -0.00674 -0.00674 2.07653 R17 2.85714 0.00125 0.00000 0.00506 0.00511 2.86224 R18 2.07892 -0.00230 0.00000 -0.00846 -0.00846 2.07046 R19 2.08328 -0.00213 0.00000 -0.00675 -0.00675 2.07653 R20 2.85705 0.00125 0.00000 0.00512 0.00517 2.86222 R21 2.05461 0.00058 0.00000 0.00190 0.00190 2.05651 R22 2.65540 -0.00455 0.00000 0.00382 0.00355 2.65895 R23 2.62409 0.00576 0.00000 -0.00471 -0.00484 2.61926 R24 2.05459 0.00059 0.00000 0.00192 0.00192 2.05651 R25 2.62419 0.00576 0.00000 -0.00479 -0.00492 2.61928 R26 2.05816 -0.00012 0.00000 -0.00021 -0.00021 2.05794 R27 2.05814 -0.00012 0.00000 -0.00019 -0.00019 2.05795 A1 1.96631 -0.00221 0.00000 -0.04334 -0.04330 1.92300 A2 1.90585 0.00047 0.00000 0.01020 0.01012 1.91597 A3 1.90588 0.00048 0.00000 0.01018 0.01010 1.91599 A4 1.90540 -0.00010 0.00000 0.01093 0.01097 1.91638 A5 1.90549 -0.00011 0.00000 0.01088 0.01093 1.91641 A6 1.87259 0.00166 0.00000 0.00327 0.00294 1.87552 A7 2.26394 -0.00235 0.00000 -0.03663 -0.03645 2.22749 A8 1.90437 -0.00095 0.00000 -0.00068 -0.00092 1.90344 A9 1.87212 -0.00034 0.00000 -0.00647 -0.00645 1.86567 A10 1.97484 0.00161 0.00000 0.02144 0.02095 1.99579 A11 1.53699 0.00144 0.00000 0.00849 0.00800 1.54499 A12 1.81078 0.00234 0.00000 0.03151 0.03144 1.84222 A13 2.26362 -0.00235 0.00000 -0.03642 -0.03624 2.22738 A14 1.90420 -0.00096 0.00000 -0.00059 -0.00082 1.90338 A15 1.87242 -0.00033 0.00000 -0.00660 -0.00658 1.86584 A16 1.97461 0.00161 0.00000 0.02154 0.02106 1.99567 A17 1.53761 0.00143 0.00000 0.00804 0.00754 1.54515 A18 1.81113 0.00234 0.00000 0.03133 0.03125 1.84238 A19 1.81126 -0.00015 0.00000 -0.00279 -0.00278 1.80849 A20 1.81149 -0.00015 0.00000 -0.00293 -0.00292 1.80857 A21 1.06672 -0.00019 0.00000 -0.00785 -0.00793 1.05879 A22 1.86997 0.00008 0.00000 -0.00300 -0.00315 1.86681 A23 1.87001 0.00008 0.00000 -0.00302 -0.00317 1.86684 A24 1.93718 0.00030 0.00000 0.01027 0.01013 1.94731 A25 1.90925 0.00015 0.00000 -0.00233 -0.00216 1.90709 A26 1.96756 -0.00039 0.00000 -0.00012 -0.00031 1.96725 A27 1.84416 -0.00013 0.00000 -0.00041 -0.00047 1.84369 A28 1.92205 -0.00001 0.00000 -0.00743 -0.00718 1.91488 A29 1.87855 0.00009 0.00000 -0.00031 -0.00035 1.87820 A30 1.93720 0.00030 0.00000 0.01028 0.01014 1.94734 A31 1.90925 0.00015 0.00000 -0.00232 -0.00216 1.90709 A32 1.96756 -0.00039 0.00000 -0.00013 -0.00031 1.96725 A33 1.84408 -0.00013 0.00000 -0.00038 -0.00044 1.84364 A34 1.92198 -0.00001 0.00000 -0.00743 -0.00719 1.91479 A35 1.87867 0.00009 0.00000 -0.00033 -0.00037 1.87830 A36 2.15070 0.00000 0.00000 0.00531 0.00513 2.15583 A37 2.15197 0.00000 0.00000 0.00498 0.00481 2.15678 A38 2.09460 0.00001 0.00000 -0.00352 -0.00379 2.09080 A39 2.10595 -0.00008 0.00000 -0.00658 -0.00680 2.09915 A40 2.06421 -0.00014 0.00000 0.00342 0.00330 2.06751 A41 2.09463 0.00001 0.00000 -0.00356 -0.00383 2.09080 A42 2.06408 -0.00015 0.00000 0.00349 0.00337 2.06745 A43 2.10601 -0.00008 0.00000 -0.00660 -0.00683 2.09918 A44 1.66345 -0.00130 0.00000 -0.02552 -0.02548 1.63797 A45 1.70034 0.00292 0.00000 0.02248 0.02235 1.72269 A46 1.71624 0.00019 0.00000 0.01638 0.01660 1.73284 A47 2.09862 -0.00030 0.00000 0.00102 0.00125 2.09988 A48 2.01367 0.00020 0.00000 0.00484 0.00495 2.01861 A49 2.09355 -0.00069 0.00000 -0.01167 -0.01210 2.08145 A50 1.66289 -0.00130 0.00000 -0.02529 -0.02525 1.63764 A51 1.69969 0.00292 0.00000 0.02281 0.02268 1.72237 A52 1.71655 0.00018 0.00000 0.01635 0.01657 1.73312 A53 2.09889 -0.00030 0.00000 0.00090 0.00114 2.10003 A54 2.01372 0.00020 0.00000 0.00479 0.00489 2.01861 A55 2.09361 -0.00069 0.00000 -0.01172 -0.01215 2.08147 D1 2.59036 0.00012 0.00000 0.00458 0.00462 2.59498 D2 -2.59090 -0.00012 0.00000 -0.00445 -0.00448 -2.59538 D3 -1.57235 -0.00082 0.00000 -0.00354 -0.00351 -1.57587 D4 -0.47043 -0.00106 0.00000 -0.01257 -0.01261 -0.48304 D5 0.46979 0.00106 0.00000 0.01276 0.01281 0.48259 D6 1.57171 0.00081 0.00000 0.00374 0.00371 1.57542 D7 -2.14150 -0.00278 0.00000 -0.06251 -0.06257 -2.20407 D8 1.98496 -0.00028 0.00000 -0.02239 -0.02242 1.96254 D9 -0.07791 -0.00102 0.00000 -0.04305 -0.04322 -0.12114 D10 2.14151 0.00278 0.00000 0.06247 0.06253 2.20404 D11 -1.98487 0.00028 0.00000 0.02232 0.02234 -1.96253 D12 0.07794 0.00102 0.00000 0.04301 0.04318 0.12112 D13 -0.00140 0.00000 0.00000 0.00084 0.00083 -0.00057 D14 -2.54757 0.00262 0.00000 0.02055 0.02041 -2.52716 D15 1.78414 0.00053 0.00000 -0.01221 -0.01218 1.77196 D16 2.54622 -0.00262 0.00000 -0.01979 -0.01966 2.52657 D17 0.00005 0.00000 0.00000 -0.00008 -0.00008 -0.00003 D18 -1.95143 -0.00210 0.00000 -0.03284 -0.03266 -1.98409 D19 -1.78596 -0.00052 0.00000 0.01320 0.01316 -1.77279 D20 1.95106 0.00210 0.00000 0.03292 0.03274 1.98380 D21 -0.00042 0.00000 0.00000 0.00016 0.00016 -0.00026 D22 0.04882 0.00057 0.00000 0.02689 0.02690 0.07572 D23 2.70314 -0.00289 0.00000 -0.01028 -0.01080 2.69234 D24 -1.94241 0.00021 0.00000 0.01914 0.01906 -1.92335 D25 -1.12019 -0.00102 0.00000 -0.01183 -0.01159 -1.13178 D26 1.00008 -0.00105 0.00000 -0.01189 -0.01175 0.98833 D27 3.12703 -0.00098 0.00000 -0.01431 -0.01398 3.11305 D28 2.87274 0.00103 0.00000 0.02564 0.02578 2.89853 D29 -1.29017 0.00100 0.00000 0.02557 0.02562 -1.26455 D30 0.83677 0.00107 0.00000 0.02316 0.02340 0.86017 D31 0.89403 -0.00115 0.00000 -0.00080 -0.00078 0.89325 D32 3.01430 -0.00119 0.00000 -0.00086 -0.00095 3.01335 D33 -1.14193 -0.00112 0.00000 -0.00328 -0.00317 -1.14511 D34 -0.04890 -0.00057 0.00000 -0.02676 -0.02678 -0.07568 D35 -2.70200 0.00289 0.00000 0.00966 0.01016 -2.69183 D36 1.94277 -0.00020 0.00000 -0.01921 -0.01913 1.92364 D37 1.12083 0.00101 0.00000 0.01158 0.01134 1.13217 D38 -0.99940 0.00104 0.00000 0.01164 0.01150 -0.98790 D39 -3.12638 0.00097 0.00000 0.01408 0.01375 -3.11263 D40 -2.87214 -0.00103 0.00000 -0.02587 -0.02601 -2.89815 D41 1.29081 -0.00100 0.00000 -0.02580 -0.02585 1.26496 D42 -0.83616 -0.00107 0.00000 -0.02337 -0.02360 -0.85977 D43 -0.89348 0.00115 0.00000 0.00057 0.00055 -0.89293 D44 -3.01372 0.00118 0.00000 0.00063 0.00071 -3.01300 D45 1.14249 0.00111 0.00000 0.00307 0.00296 1.14545 D46 1.23157 0.00047 0.00000 0.02839 0.02839 1.25997 D47 -0.48477 0.00060 0.00000 0.03163 0.03162 -0.45316 D48 -1.23147 -0.00048 0.00000 -0.02857 -0.02857 -1.26004 D49 0.48451 -0.00060 0.00000 -0.03157 -0.03156 0.45295 D50 -0.00092 0.00000 0.00000 0.00025 0.00025 -0.00067 D51 2.02719 0.00011 0.00000 0.00436 0.00432 2.03151 D52 -2.16644 0.00007 0.00000 0.00227 0.00218 -2.16426 D53 -2.02912 -0.00011 0.00000 -0.00382 -0.00378 -2.03290 D54 -0.00100 0.00000 0.00000 0.00029 0.00029 -0.00071 D55 2.08855 -0.00004 0.00000 -0.00180 -0.00184 2.08671 D56 2.16467 -0.00007 0.00000 -0.00176 -0.00167 2.16300 D57 -2.09040 0.00004 0.00000 0.00235 0.00240 -2.08800 D58 -0.00084 0.00000 0.00000 0.00026 0.00026 -0.00058 D59 0.44455 -0.00046 0.00000 -0.02568 -0.02591 0.41864 D60 2.51251 -0.00020 0.00000 -0.02329 -0.02340 2.48911 D61 -1.74673 -0.00017 0.00000 -0.02751 -0.02755 -1.77428 D62 -1.20008 -0.00110 0.00000 -0.01963 -0.01941 -1.21949 D63 0.57652 0.00147 0.00000 -0.00864 -0.00852 0.56800 D64 -2.97751 -0.00069 0.00000 -0.02611 -0.02610 -3.00361 D65 0.97383 -0.00100 0.00000 -0.01193 -0.01185 0.96198 D66 2.75043 0.00157 0.00000 -0.00094 -0.00096 2.74947 D67 -0.80361 -0.00059 0.00000 -0.01841 -0.01854 -0.82214 D68 2.97606 -0.00111 0.00000 -0.01644 -0.01629 2.95977 D69 -1.53053 0.00147 0.00000 -0.00544 -0.00540 -1.53592 D70 1.19863 -0.00070 0.00000 -0.02292 -0.02298 1.17565 D71 -0.44377 0.00046 0.00000 0.02549 0.02571 -0.41806 D72 -2.51169 0.00020 0.00000 0.02307 0.02317 -2.48852 D73 1.74748 0.00017 0.00000 0.02731 0.02734 1.77482 D74 1.20042 0.00111 0.00000 0.01967 0.01945 1.21988 D75 -0.57512 -0.00147 0.00000 0.00817 0.00805 -0.56707 D76 2.97793 0.00069 0.00000 0.02622 0.02621 3.00414 D77 -0.97346 0.00100 0.00000 0.01198 0.01189 -0.96156 D78 -2.74900 -0.00158 0.00000 0.00047 0.00049 -2.74852 D79 0.80405 0.00059 0.00000 0.01853 0.01865 0.82270 D80 -2.97563 0.00111 0.00000 0.01647 0.01632 -2.95931 D81 1.53201 -0.00147 0.00000 0.00496 0.00491 1.53692 D82 -1.19812 0.00070 0.00000 0.02302 0.02308 -1.17505 D83 -0.00002 0.00000 0.00000 -0.00007 -0.00007 -0.00009 D84 -2.93777 0.00118 0.00000 0.03702 0.03719 -2.90058 D85 2.93785 -0.00119 0.00000 -0.03721 -0.03737 2.90048 D86 0.00011 0.00000 0.00000 -0.00012 -0.00012 0.00000 D87 1.78818 0.00025 0.00000 -0.02892 -0.02891 1.75927 D88 -2.74021 0.00045 0.00000 -0.04452 -0.04450 -2.78471 D89 -0.02883 -0.00160 0.00000 -0.05936 -0.05918 -0.08801 D90 -1.14832 0.00144 0.00000 0.00809 0.00821 -1.14012 D91 0.60648 0.00163 0.00000 -0.00751 -0.00739 0.59909 D92 -2.96533 -0.00042 0.00000 -0.02235 -0.02207 -2.98740 D93 1.14873 -0.00144 0.00000 -0.00825 -0.00836 1.14037 D94 -0.60707 -0.00163 0.00000 0.00781 0.00768 -0.59939 D95 2.96577 0.00042 0.00000 0.02203 0.02175 2.98752 D96 -1.78763 -0.00026 0.00000 0.02872 0.02871 -1.75892 D97 2.73975 -0.00045 0.00000 0.04477 0.04475 2.78451 D98 0.02940 0.00160 0.00000 0.05900 0.05882 0.08822 Item Value Threshold Converged? Maximum Force 0.005761 0.000450 NO RMS Force 0.001410 0.000300 NO Maximum Displacement 0.118093 0.001800 NO RMS Displacement 0.027500 0.001200 NO Predicted change in Energy=-1.627078D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.441325 0.046465 -0.017052 2 6 0 -2.125075 -0.646604 -1.362394 3 6 0 -2.124932 0.741144 -1.361792 4 1 0 0.632380 0.046441 -0.249395 5 1 0 -2.401654 -1.303713 -2.169587 6 1 0 -2.400942 1.398922 -2.168642 7 1 0 -0.593534 0.045960 1.070125 8 8 0 -1.058777 -1.101726 -0.591293 9 8 0 -1.058511 1.195303 -0.590230 10 6 0 -3.577791 0.825939 1.078983 11 6 0 -3.577713 -0.732316 1.078652 12 1 0 -2.594808 1.228775 1.347104 13 1 0 -4.267716 1.188353 1.853668 14 1 0 -2.594520 -1.135198 1.345937 15 1 0 -4.267050 -1.095127 1.853676 16 6 0 -4.968162 -0.656143 -1.017981 17 1 0 -5.533776 -1.196682 -1.774423 18 6 0 -4.967855 0.750912 -1.017839 19 1 0 -5.533162 1.291850 -1.774224 20 6 0 -4.026168 1.411072 -0.244155 21 1 0 -3.917444 2.490073 -0.343619 22 6 0 -4.026795 -1.316928 -0.244464 23 1 0 -3.918500 -2.395943 -0.344254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263914 0.000000 3 C 2.263943 1.387748 0.000000 4 H 1.098556 3.053299 3.053328 0.000000 5 H 3.209249 1.076963 2.215976 3.836067 0.000000 6 H 3.209139 2.215922 1.076968 3.835851 2.702635 7 H 1.097780 2.956757 2.956803 1.801110 3.947993 8 O 1.424549 1.392382 2.264183 2.072484 2.082098 9 O 1.424528 2.264160 1.392417 2.072478 3.247074 10 C 3.412667 3.199858 2.841720 4.483051 4.058562 11 C 3.412330 2.841867 3.199597 4.482750 3.501523 12 H 2.810030 3.328525 2.792255 3.789652 4.337963 13 H 4.409622 4.277971 3.889821 5.453235 5.087156 14 H 2.808971 2.791803 3.327607 3.788698 3.524841 15 H 4.408971 3.890030 4.277825 5.452567 4.439578 16 C 4.689111 2.863887 3.186624 5.696526 2.886608 17 H 5.528727 3.477297 3.942797 6.472445 3.158765 18 C 4.689061 3.186403 2.863670 5.696438 3.483302 19 H 5.528601 3.942367 3.476982 6.472252 4.086514 20 C 3.842503 3.016396 2.304911 4.854309 3.703565 21 H 4.261604 3.753562 2.703429 5.165377 4.474885 22 C 3.842675 2.305567 3.016814 4.854555 2.519396 23 H 4.261826 2.704287 3.754142 5.165727 2.612590 6 7 8 9 10 6 H 0.000000 7 H 3.948017 0.000000 8 O 3.246948 2.072182 0.000000 9 O 2.082058 2.072190 2.297029 0.000000 10 C 3.501478 3.084516 3.584850 3.044581 0.000000 11 C 4.058556 3.084008 3.044703 3.584307 1.558255 12 H 3.525196 2.341125 3.398236 2.472771 1.095638 13 H 4.439388 3.926654 4.638920 4.033818 1.098853 14 H 4.337223 2.339904 2.472345 3.396955 2.210010 15 H 5.087404 3.925652 4.033724 4.638261 2.183053 16 C 3.483953 4.898009 3.957764 4.346975 2.920095 17 H 4.087447 5.834518 4.629734 5.210749 4.007343 18 C 2.886747 4.898084 4.346849 3.957689 2.516856 19 H 3.158770 5.834593 5.210437 4.629650 3.490177 20 C 2.518960 3.920949 3.903853 2.995549 1.514634 21 H 2.611724 4.361278 4.597210 3.148134 2.215514 22 C 3.704281 3.920827 2.995953 3.904046 2.558319 23 H 4.475754 4.361050 3.148657 4.597509 3.538674 11 12 13 14 15 11 C 0.000000 12 H 2.209987 0.000000 13 H 2.183053 1.748388 0.000000 14 H 1.095638 2.363973 2.907965 0.000000 15 H 1.098854 2.907495 2.283480 1.748359 0.000000 16 C 2.516946 3.844392 3.484129 3.384047 2.988423 17 H 3.490252 4.925882 4.522649 4.287150 3.844218 18 C 2.920228 3.384178 2.987826 3.844159 3.484907 19 H 4.007484 4.287259 3.843653 4.925605 4.523533 20 C 2.558328 2.148053 2.123396 3.325883 3.277186 21 H 3.538653 2.489737 2.577836 4.212757 4.219477 22 C 1.514623 3.326301 3.276680 2.147979 2.123466 23 H 2.215503 4.213245 4.219004 2.489809 2.577694 16 17 18 19 20 16 C 0.000000 17 H 1.088259 0.000000 18 C 1.407055 2.164673 0.000000 19 H 2.164672 2.488532 1.088258 0.000000 20 C 2.399903 3.378607 1.386063 2.150896 0.000000 21 H 3.384885 4.272224 2.140705 2.468383 1.089017 22 C 1.386051 2.150867 2.399930 3.378614 2.728000 23 H 2.140701 2.468345 3.384901 4.272208 3.809852 21 22 23 21 H 0.000000 22 C 3.809862 0.000000 23 H 4.886017 1.089018 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.394084 -0.000150 0.407724 2 6 0 0.747812 -0.693741 -0.982968 3 6 0 0.747774 0.694007 -0.982688 4 1 0 3.473737 -0.000094 0.204811 5 1 0 0.493474 -1.351072 -1.797263 6 1 0 0.493840 1.351563 -1.796934 7 1 0 2.212220 -0.000423 1.490335 8 8 0 1.792693 -1.148551 -0.182907 9 8 0 1.792657 1.148479 -0.182377 10 6 0 -0.771257 0.779186 1.417450 11 6 0 -0.770984 -0.779069 1.417487 12 1 0 0.203984 1.182206 1.712241 13 1 0 -1.482138 1.141692 2.172906 14 1 0 0.204585 -1.181767 1.711637 15 1 0 -1.481201 -1.141787 2.173468 16 6 0 -2.103624 -0.703556 -0.716379 17 1 0 -2.648290 -1.244341 -1.487870 18 6 0 -2.103488 0.703499 -0.716559 19 1 0 -2.647977 1.244191 -1.488239 20 6 0 -1.183376 1.363956 0.082416 21 1 0 -1.072102 2.442948 -0.014294 22 6 0 -1.183670 -1.364044 0.082730 23 1 0 -1.072560 -2.443069 -0.013810 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097322 1.0248063 0.9593988 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.1178170569 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zm714\Yr 3\Spring Labs\Transition States\Exercise 2 (new)\Exo B3LYP\TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000082 0.005295 -0.000030 Ang= 0.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488546395 A.U. after 13 cycles NFock= 13 Conv=0.62D-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 0.000131655 -0.000001213 -0.000641679 2 6 -0.000531787 -0.001382314 0.001110916 3 6 -0.000534671 0.001375407 0.001109212 4 1 0.000049697 -0.000000774 0.000215838 5 1 0.000291716 0.000356784 -0.000550819 6 1 0.000287459 -0.000357236 -0.000553768 7 1 0.000256820 0.000002178 0.000346622 8 8 0.001352594 0.000042455 -0.000356372 9 8 0.001354482 -0.000040497 -0.000357595 10 6 -0.000470855 -0.000037676 0.000449791 11 6 -0.000470255 0.000035307 0.000446210 12 1 -0.000232278 0.000223101 -0.000413523 13 1 0.000006193 -0.000012955 0.000042703 14 1 -0.000234185 -0.000225185 -0.000408765 15 1 0.000003712 0.000012407 0.000040888 16 6 -0.001319334 0.000250770 0.000003322 17 1 -0.000000986 0.000008995 -0.000054264 18 6 -0.001325102 -0.000250848 -0.000005322 19 1 -0.000002064 -0.000008847 -0.000053097 20 6 0.000993007 0.000063871 -0.000512372 21 1 -0.000299225 0.000082522 0.000331279 22 6 0.000987714 -0.000054939 -0.000516088 23 1 -0.000294309 -0.000081312 0.000326883 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382314 RMS 0.000543544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001015956 RMS 0.000249235 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04112 0.00052 0.00058 0.00209 0.00369 Eigenvalues --- 0.00736 0.01368 0.01421 0.01492 0.01528 Eigenvalues --- 0.01782 0.01977 0.02290 0.02353 0.02509 Eigenvalues --- 0.02902 0.03108 0.03311 0.03318 0.03726 Eigenvalues --- 0.04128 0.04286 0.04726 0.05036 0.05276 Eigenvalues --- 0.05293 0.05448 0.05471 0.06222 0.06463 Eigenvalues --- 0.08232 0.08347 0.08869 0.09355 0.11190 Eigenvalues --- 0.11771 0.12154 0.12716 0.15482 0.16226 Eigenvalues --- 0.16912 0.18887 0.23044 0.23907 0.25521 Eigenvalues --- 0.26043 0.27575 0.28250 0.29812 0.30385 Eigenvalues --- 0.30983 0.32069 0.33289 0.33977 0.35163 Eigenvalues --- 0.35185 0.36041 0.36145 0.38802 0.38925 Eigenvalues --- 0.40706 0.40977 0.43199 Eigenvectors required to have negative eigenvalues: R11 R8 D16 D14 D35 1 0.55822 0.55800 0.17997 -0.17996 -0.14543 D23 R5 D15 D19 D91 1 0.14539 -0.13257 -0.11200 0.11191 -0.10535 RFO step: Lambda0=3.116722682D-06 Lambda=-2.24400238D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00855921 RMS(Int)= 0.00007566 Iteration 2 RMS(Cart)= 0.00006763 RMS(Int)= 0.00004290 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07597 0.00000 0.00000 -0.00087 -0.00087 2.07510 R2 2.07450 0.00027 0.00000 0.00175 0.00178 2.07629 R3 2.69201 -0.00013 0.00000 0.00076 0.00072 2.69273 R4 2.69197 -0.00013 0.00000 0.00083 0.00079 2.69276 R5 2.62246 0.00089 0.00000 0.00197 0.00205 2.62451 R6 2.03516 0.00012 0.00000 0.00060 0.00060 2.03576 R7 2.63122 0.00053 0.00000 0.00113 0.00119 2.63241 R8 4.35689 0.00064 0.00000 0.02239 0.02241 4.37931 R9 2.03517 0.00012 0.00000 0.00056 0.00056 2.03573 R10 2.63129 0.00053 0.00000 0.00094 0.00101 2.63229 R11 4.35565 0.00064 0.00000 0.02443 0.02445 4.38010 R12 4.42408 0.00052 0.00000 -0.00055 -0.00056 4.42352 R13 4.42178 0.00052 0.00000 0.00148 0.00146 4.42324 R14 2.94468 -0.00003 0.00000 0.00035 0.00032 2.94500 R15 2.07045 0.00016 0.00000 -0.00019 -0.00023 2.07022 R16 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 R17 2.86224 0.00009 0.00000 0.00070 0.00067 2.86292 R18 2.07046 0.00016 0.00000 -0.00020 -0.00025 2.07021 R19 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R20 2.86222 0.00009 0.00000 0.00078 0.00075 2.86297 R21 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R22 2.65895 -0.00008 0.00000 0.00189 0.00188 2.66083 R23 2.61926 0.00101 0.00000 0.00051 0.00050 2.61976 R24 2.05651 0.00003 0.00000 0.00011 0.00011 2.05662 R25 2.61928 0.00102 0.00000 0.00042 0.00042 2.61970 R26 2.05794 0.00002 0.00000 0.00010 0.00010 2.05804 R27 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 A1 1.92300 0.00018 0.00000 -0.00304 -0.00310 1.91990 A2 1.91597 -0.00005 0.00000 -0.00019 -0.00015 1.91581 A3 1.91599 -0.00005 0.00000 -0.00024 -0.00021 1.91578 A4 1.91638 -0.00023 0.00000 0.00262 0.00273 1.91911 A5 1.91641 -0.00023 0.00000 0.00256 0.00267 1.91908 A6 1.87552 0.00038 0.00000 -0.00165 -0.00188 1.87364 A7 2.22749 -0.00024 0.00000 -0.00810 -0.00810 2.21939 A8 1.90344 -0.00017 0.00000 -0.00089 -0.00101 1.90244 A9 1.86567 -0.00011 0.00000 -0.00125 -0.00126 1.86441 A10 1.99579 0.00010 0.00000 -0.00088 -0.00095 1.99484 A11 1.54499 0.00016 0.00000 0.00025 0.00021 1.54521 A12 1.84222 0.00054 0.00000 0.01957 0.01960 1.86183 A13 2.22738 -0.00024 0.00000 -0.00781 -0.00781 2.21957 A14 1.90338 -0.00017 0.00000 -0.00071 -0.00082 1.90256 A15 1.86584 -0.00010 0.00000 -0.00164 -0.00164 1.86419 A16 1.99567 0.00010 0.00000 -0.00067 -0.00073 1.99494 A17 1.54515 0.00015 0.00000 -0.00031 -0.00035 1.54480 A18 1.84238 0.00054 0.00000 0.01940 0.01943 1.86181 A19 1.80849 0.00013 0.00000 0.01413 0.01409 1.82258 A20 1.80857 0.00013 0.00000 0.01410 0.01405 1.82262 A21 1.05879 -0.00018 0.00000 0.00248 0.00247 1.06126 A22 1.86681 -0.00004 0.00000 -0.00112 -0.00134 1.86547 A23 1.86684 -0.00004 0.00000 -0.00117 -0.00139 1.86545 A24 1.94731 -0.00006 0.00000 0.00254 0.00255 1.94986 A25 1.90709 0.00000 0.00000 0.00004 0.00003 1.90712 A26 1.96725 0.00007 0.00000 0.00049 0.00049 1.96774 A27 1.84369 0.00003 0.00000 0.00024 0.00025 1.84394 A28 1.91488 0.00000 0.00000 -0.00497 -0.00499 1.90988 A29 1.87820 -0.00003 0.00000 0.00166 0.00168 1.87988 A30 1.94734 -0.00006 0.00000 0.00251 0.00252 1.94986 A31 1.90709 0.00000 0.00000 0.00005 0.00003 1.90712 A32 1.96725 0.00007 0.00000 0.00051 0.00051 1.96776 A33 1.84364 0.00003 0.00000 0.00033 0.00034 1.84398 A34 1.91479 0.00000 0.00000 -0.00491 -0.00494 1.90985 A35 1.87830 -0.00003 0.00000 0.00152 0.00154 1.87984 A36 2.15583 0.00021 0.00000 -0.00106 -0.00109 2.15474 A37 2.15678 0.00021 0.00000 -0.00194 -0.00196 2.15482 A38 2.09080 0.00001 0.00000 -0.00063 -0.00063 2.09017 A39 2.09915 0.00007 0.00000 0.00013 0.00013 2.09928 A40 2.06751 -0.00010 0.00000 0.00020 0.00020 2.06770 A41 2.09080 0.00001 0.00000 -0.00065 -0.00065 2.09015 A42 2.06745 -0.00011 0.00000 0.00033 0.00032 2.06778 A43 2.09918 0.00008 0.00000 0.00006 0.00006 2.09924 A44 1.63797 -0.00025 0.00000 -0.00389 -0.00390 1.63407 A45 1.72269 0.00058 0.00000 0.00417 0.00418 1.72688 A46 1.73284 0.00002 0.00000 0.00638 0.00637 1.73922 A47 2.09988 -0.00011 0.00000 -0.00049 -0.00049 2.09939 A48 2.01861 0.00000 0.00000 -0.00180 -0.00179 2.01683 A49 2.08145 -0.00005 0.00000 -0.00064 -0.00067 2.08078 A50 1.63764 -0.00025 0.00000 -0.00339 -0.00341 1.63423 A51 1.72237 0.00058 0.00000 0.00465 0.00466 1.72704 A52 1.73312 0.00002 0.00000 0.00624 0.00623 1.73936 A53 2.10003 -0.00011 0.00000 -0.00073 -0.00073 2.09930 A54 2.01861 0.00000 0.00000 -0.00186 -0.00185 2.01676 A55 2.08147 -0.00005 0.00000 -0.00069 -0.00073 2.08074 D1 2.59498 0.00007 0.00000 -0.00322 -0.00328 2.59170 D2 -2.59538 -0.00007 0.00000 0.00352 0.00359 -2.59179 D3 -1.57587 -0.00002 0.00000 -0.00371 -0.00370 -1.57957 D4 -0.48304 -0.00017 0.00000 0.00303 0.00317 -0.47987 D5 0.48259 0.00017 0.00000 -0.00262 -0.00275 0.47984 D6 1.57542 0.00002 0.00000 0.00412 0.00412 1.57954 D7 -2.20407 -0.00038 0.00000 -0.03686 -0.03681 -2.24088 D8 1.96254 -0.00043 0.00000 -0.03465 -0.03461 1.92793 D9 -0.12114 -0.00025 0.00000 -0.03823 -0.03825 -0.15939 D10 2.20404 0.00038 0.00000 0.03683 0.03678 2.24082 D11 -1.96253 0.00043 0.00000 0.03454 0.03451 -1.92803 D12 0.12112 0.00025 0.00000 0.03817 0.03819 0.15931 D13 -0.00057 0.00000 0.00000 0.00116 0.00115 0.00059 D14 -2.52716 0.00050 0.00000 0.01708 0.01707 -2.51009 D15 1.77196 0.00001 0.00000 -0.00430 -0.00432 1.76765 D16 2.52657 -0.00050 0.00000 -0.01602 -0.01602 2.51055 D17 -0.00003 0.00000 0.00000 -0.00010 -0.00010 -0.00013 D18 -1.98409 -0.00049 0.00000 -0.02149 -0.02149 -2.00558 D19 -1.77279 -0.00001 0.00000 0.00567 0.00568 -1.76712 D20 1.98380 0.00049 0.00000 0.02159 0.02160 2.00539 D21 -0.00026 0.00000 0.00000 0.00020 0.00021 -0.00006 D22 0.07572 0.00013 0.00000 0.02395 0.02396 0.09968 D23 2.69234 -0.00041 0.00000 0.00646 0.00642 2.69876 D24 -1.92335 0.00006 0.00000 0.01589 0.01583 -1.90752 D25 -1.13178 -0.00004 0.00000 -0.00124 -0.00123 -1.13301 D26 0.98833 -0.00012 0.00000 -0.00194 -0.00194 0.98638 D27 3.11305 0.00001 0.00000 0.00042 0.00044 3.11349 D28 2.89853 0.00017 0.00000 0.00757 0.00759 2.90611 D29 -1.26455 0.00010 0.00000 0.00687 0.00688 -1.25768 D30 0.86017 0.00022 0.00000 0.00923 0.00926 0.86943 D31 0.89325 -0.00003 0.00000 0.00644 0.00644 0.89969 D32 3.01335 -0.00010 0.00000 0.00574 0.00573 3.01908 D33 -1.14511 0.00002 0.00000 0.00810 0.00811 -1.13700 D34 -0.07568 -0.00013 0.00000 -0.02378 -0.02379 -0.09947 D35 -2.69183 0.00041 0.00000 -0.00740 -0.00737 -2.69920 D36 1.92364 -0.00006 0.00000 -0.01617 -0.01611 1.90752 D37 1.13217 0.00004 0.00000 0.00100 0.00099 1.13316 D38 -0.98790 0.00011 0.00000 0.00163 0.00163 -0.98627 D39 -3.11263 -0.00001 0.00000 -0.00068 -0.00070 -3.11333 D40 -2.89815 -0.00018 0.00000 -0.00780 -0.00782 -2.90597 D41 1.26496 -0.00010 0.00000 -0.00716 -0.00717 1.25779 D42 -0.85977 -0.00023 0.00000 -0.00948 -0.00950 -0.86927 D43 -0.89293 0.00003 0.00000 -0.00664 -0.00663 -0.89957 D44 -3.01300 0.00010 0.00000 -0.00600 -0.00599 -3.01899 D45 1.14545 -0.00002 0.00000 -0.00832 -0.00832 1.13713 D46 1.25997 0.00019 0.00000 0.01615 0.01616 1.27613 D47 -0.45316 0.00014 0.00000 0.00694 0.00692 -0.44624 D48 -1.26004 -0.00019 0.00000 -0.01590 -0.01591 -1.27595 D49 0.45295 -0.00014 0.00000 -0.00663 -0.00661 0.44634 D50 -0.00067 0.00000 0.00000 0.00079 0.00078 0.00011 D51 2.03151 0.00000 0.00000 0.00269 0.00270 2.03421 D52 -2.16426 0.00000 0.00000 0.00496 0.00499 -2.15926 D53 -2.03290 0.00000 0.00000 -0.00102 -0.00104 -2.03394 D54 -0.00071 0.00000 0.00000 0.00088 0.00088 0.00017 D55 2.08671 0.00000 0.00000 0.00315 0.00317 2.08987 D56 2.16300 0.00000 0.00000 -0.00346 -0.00349 2.15952 D57 -2.08800 0.00000 0.00000 -0.00156 -0.00157 -2.08957 D58 -0.00058 0.00000 0.00000 0.00072 0.00072 0.00014 D59 0.41864 -0.00011 0.00000 -0.00648 -0.00646 0.41218 D60 2.48911 -0.00013 0.00000 -0.00492 -0.00490 2.48420 D61 -1.77428 -0.00016 0.00000 -0.00526 -0.00522 -1.77951 D62 -1.21949 -0.00022 0.00000 -0.00341 -0.00342 -1.22291 D63 0.56800 0.00029 0.00000 -0.00099 -0.00099 0.56701 D64 -3.00361 -0.00011 0.00000 -0.00829 -0.00829 -3.01190 D65 0.96198 -0.00025 0.00000 -0.00351 -0.00353 0.95845 D66 2.74947 0.00025 0.00000 -0.00109 -0.00110 2.74837 D67 -0.82214 -0.00014 0.00000 -0.00840 -0.00840 -0.83055 D68 2.95977 -0.00023 0.00000 -0.00488 -0.00489 2.95487 D69 -1.53592 0.00027 0.00000 -0.00246 -0.00246 -1.53839 D70 1.17565 -0.00013 0.00000 -0.00976 -0.00976 1.16588 D71 -0.41806 0.00011 0.00000 0.00568 0.00565 -0.41241 D72 -2.48852 0.00013 0.00000 0.00408 0.00406 -2.48446 D73 1.77482 0.00016 0.00000 0.00450 0.00447 1.77928 D74 1.21988 0.00022 0.00000 0.00299 0.00300 1.22288 D75 -0.56707 -0.00029 0.00000 -0.00024 -0.00024 -0.56731 D76 3.00414 0.00011 0.00000 0.00796 0.00796 3.01210 D77 -0.96156 0.00025 0.00000 0.00308 0.00309 -0.95847 D78 -2.74852 -0.00026 0.00000 -0.00016 -0.00015 -2.74866 D79 0.82270 0.00014 0.00000 0.00804 0.00805 0.83075 D80 -2.95931 0.00023 0.00000 0.00439 0.00440 -2.95491 D81 1.53692 -0.00027 0.00000 0.00116 0.00116 1.53808 D82 -1.17505 0.00012 0.00000 0.00936 0.00935 -1.16569 D83 -0.00009 0.00000 0.00000 0.00005 0.00005 -0.00005 D84 -2.90058 0.00009 0.00000 0.00124 0.00124 -2.89934 D85 2.90048 -0.00009 0.00000 -0.00136 -0.00136 2.89912 D86 0.00000 0.00000 0.00000 -0.00017 -0.00017 -0.00017 D87 1.75927 0.00012 0.00000 -0.00033 -0.00032 1.75894 D88 -2.78471 0.00015 0.00000 -0.00167 -0.00167 -2.78638 D89 -0.08801 -0.00025 0.00000 -0.01044 -0.01044 -0.09845 D90 -1.14012 0.00022 0.00000 0.00119 0.00120 -1.13891 D91 0.59909 0.00025 0.00000 -0.00014 -0.00015 0.59895 D92 -2.98740 -0.00015 0.00000 -0.00892 -0.00891 -2.99631 D93 1.14037 -0.00022 0.00000 -0.00140 -0.00141 1.13896 D94 -0.59939 -0.00025 0.00000 0.00075 0.00075 -0.59863 D95 2.98752 0.00015 0.00000 0.00859 0.00858 2.99610 D96 -1.75892 -0.00012 0.00000 -0.00010 -0.00011 -1.75903 D97 2.78451 -0.00015 0.00000 0.00205 0.00206 2.78656 D98 0.08822 0.00025 0.00000 0.00989 0.00989 0.09811 Item Value Threshold Converged? Maximum Force 0.001016 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043399 0.001800 NO RMS Displacement 0.008546 0.001200 NO Predicted change in Energy=-1.124955D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.429540 0.046512 -0.020082 2 6 0 -2.116670 -0.647308 -1.360269 3 6 0 -2.116333 0.741524 -1.359982 4 1 0 0.648054 0.046410 -0.231272 5 1 0 -2.395753 -1.297822 -2.172350 6 1 0 -2.395535 1.392656 -2.171506 7 1 0 -0.599788 0.046293 1.065371 8 8 0 -1.035911 -1.101285 -0.607710 9 8 0 -1.035545 1.194805 -0.607159 10 6 0 -3.582912 0.826026 1.080036 11 6 0 -3.583086 -0.732399 1.079660 12 1 0 -2.599459 1.231244 1.342272 13 1 0 -4.269809 1.188581 1.857438 14 1 0 -2.599760 -1.137962 1.341808 15 1 0 -4.270189 -1.095178 1.856770 16 6 0 -4.975576 -0.656619 -1.015687 17 1 0 -5.541127 -1.196547 -1.772688 18 6 0 -4.975413 0.751433 -1.015366 19 1 0 -5.540810 1.291825 -1.772157 20 6 0 -4.033093 1.412094 -0.242483 21 1 0 -3.930933 2.492254 -0.336776 22 6 0 -4.033216 -1.317770 -0.243216 23 1 0 -3.931426 -2.397937 -0.337853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263603 0.000000 3 C 2.263547 1.388833 0.000000 4 H 1.098094 3.065873 3.065780 0.000000 5 H 3.210216 1.077279 2.212906 3.852208 0.000000 6 H 3.210275 2.212990 1.077264 3.852313 2.690478 7 H 1.098723 2.943764 2.943738 1.799554 3.938905 8 O 1.424932 1.393011 2.264767 2.072353 2.082281 9 O 1.424949 2.264815 1.392950 2.072343 3.242404 10 C 3.429527 3.205569 2.848101 4.497600 4.061785 11 C 3.429430 2.847960 3.205568 4.497514 3.507854 12 H 2.822790 3.326525 2.788442 3.798185 4.334771 13 H 4.424598 4.284873 3.897320 5.463757 5.092493 14 H 2.822690 2.788429 3.326535 3.798107 3.523703 15 H 4.424546 3.897123 4.284863 5.463721 4.448413 16 C 4.706598 2.879613 3.201345 5.721431 2.899052 17 H 5.544830 3.492657 3.956723 6.498220 3.172280 18 C 4.706641 3.201226 2.879791 5.721472 3.491806 19 H 5.544876 3.956592 3.492815 6.498263 4.093630 20 C 3.860035 3.027088 2.317851 4.876305 3.707953 21 H 4.282720 3.767749 2.721171 5.192340 4.482274 22 C 3.859732 2.317429 3.026929 4.876004 2.530463 23 H 4.282466 2.720915 3.767695 5.192093 2.633235 6 7 8 9 10 6 H 0.000000 7 H 3.938879 0.000000 8 O 3.242495 2.075172 0.000000 9 O 2.082282 2.075168 2.296090 0.000000 10 C 3.507629 3.083379 3.612510 3.077613 0.000000 11 C 4.061553 3.083283 3.077563 3.612401 1.558425 12 H 3.523389 2.340826 3.418743 2.499487 1.095513 13 H 4.448251 3.924442 4.666748 4.066293 1.098921 14 H 4.334640 2.340676 2.499517 3.418632 2.211868 15 H 5.092214 3.924424 4.066232 4.666678 2.183274 16 C 3.491713 4.896163 3.985616 4.372472 2.920582 17 H 4.093626 5.832329 4.654376 5.232331 4.007922 18 C 2.898896 4.896201 4.372462 3.985696 2.517008 19 H 3.172129 5.832376 5.232306 4.654465 3.490750 20 C 2.530435 3.919627 3.928557 3.027457 1.514990 21 H 2.633020 4.364088 4.622561 3.184297 2.214676 22 C 3.707656 3.919374 3.027137 3.928297 2.559224 23 H 4.482169 4.363841 3.184044 4.622386 3.539182 11 12 13 14 15 11 C 0.000000 12 H 2.211872 0.000000 13 H 2.183275 1.748509 0.000000 14 H 1.095506 2.369206 2.909938 0.000000 15 H 1.098916 2.910031 2.283759 1.748527 0.000000 16 C 2.516992 3.843166 3.486792 3.381416 2.990136 17 H 3.490737 4.924485 4.525804 4.284291 3.846885 18 C 2.920525 3.381395 2.990314 3.843151 3.486614 19 H 4.007870 4.284259 3.847085 4.924471 4.525634 20 C 2.559183 2.144635 2.125008 3.326741 3.278641 21 H 3.539163 2.486397 2.574679 4.215226 4.218578 22 C 1.515017 3.326695 3.278799 2.144627 2.125004 23 H 2.214656 4.215200 4.218640 2.486388 2.574550 16 17 18 19 20 16 C 0.000000 17 H 1.088311 0.000000 18 C 1.408052 2.165224 0.000000 19 H 2.165217 2.488371 1.088315 0.000000 20 C 2.401185 3.379452 1.386286 2.151180 0.000000 21 H 3.386384 4.273385 2.140533 2.468411 1.089070 22 C 1.386317 2.151226 2.401157 3.379421 2.729864 23 H 2.140538 2.468447 3.386365 4.273370 3.812580 21 22 23 21 H 0.000000 22 C 3.812545 0.000000 23 H 4.890191 1.089072 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.400344 0.000099 0.420150 2 6 0 0.758127 -0.694566 -0.974290 3 6 0 0.758222 0.694266 -0.974559 4 1 0 3.484276 0.000107 0.244365 5 1 0 0.505900 -1.345458 -1.794810 6 1 0 0.505639 1.345020 -1.795058 7 1 0 2.194638 0.000286 1.499445 8 8 0 1.813736 -1.148045 -0.186553 9 8 0 1.813699 1.148046 -0.186928 10 6 0 -0.787497 0.779485 1.416083 11 6 0 -0.787398 -0.778939 1.416339 12 1 0 0.186772 1.184987 1.710222 13 1 0 -1.499546 1.142230 2.170424 14 1 0 0.186883 -1.184219 1.710716 15 1 0 -1.499522 -1.141529 2.170676 16 6 0 -2.110529 -0.704255 -0.723520 17 1 0 -2.650893 -1.244590 -1.498417 18 6 0 -2.110612 0.703797 -0.723769 19 1 0 -2.651010 1.243781 -1.498892 20 6 0 -1.194221 1.364939 0.079291 21 1 0 -1.089208 2.445079 -0.012047 22 6 0 -1.193862 -1.364925 0.079669 23 1 0 -1.088846 -2.445112 -0.011141 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093547 1.0139447 0.9497347 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.6371520289 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zm714\Yr 3\Spring Labs\Transition States\Exercise 2 (new)\Exo B3LYP\TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000097 0.002105 -0.000023 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488665607 A.U. after 11 cycles NFock= 11 Conv=0.68D-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 0.000089770 -0.000001236 -0.000596483 2 6 0.000298732 0.000245739 0.000050674 3 6 0.000267035 -0.000245095 0.000055909 4 1 -0.000069692 -0.000001303 -0.000028660 5 1 -0.000056195 -0.000007321 0.000050696 6 1 -0.000046509 0.000006137 0.000041845 7 1 -0.000193593 0.000000527 -0.000109574 8 8 0.000160436 0.000156118 0.000207260 9 8 0.000164755 -0.000157000 0.000207803 10 6 0.000000482 -0.000015288 0.000019185 11 6 0.000001031 0.000012628 0.000009781 12 1 0.000008265 -0.000089455 0.000074016 13 1 -0.000023944 -0.000003878 -0.000048646 14 1 0.000010591 0.000089028 0.000079360 15 1 -0.000023154 0.000002771 -0.000047917 16 6 0.000048332 -0.000064996 0.000008553 17 1 -0.000015104 -0.000007514 0.000023844 18 6 0.000031853 0.000064658 0.000005713 19 1 -0.000016635 0.000007158 0.000025504 20 6 -0.000342443 -0.000042213 -0.000030051 21 1 0.000030609 -0.000005383 0.000014550 22 6 -0.000363550 0.000049076 -0.000021928 23 1 0.000038928 0.000006842 0.000008565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596483 RMS 0.000132400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000321315 RMS 0.000061672 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04202 0.00052 0.00118 0.00209 0.00369 Eigenvalues --- 0.00704 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01823 0.01976 0.02289 0.02364 0.02508 Eigenvalues --- 0.02904 0.03107 0.03306 0.03318 0.03725 Eigenvalues --- 0.04102 0.04285 0.04725 0.05028 0.05274 Eigenvalues --- 0.05284 0.05447 0.05485 0.06209 0.06462 Eigenvalues --- 0.08226 0.08325 0.08866 0.09322 0.11185 Eigenvalues --- 0.11770 0.12150 0.12713 0.15476 0.16218 Eigenvalues --- 0.16905 0.18874 0.22982 0.23904 0.25514 Eigenvalues --- 0.26025 0.27569 0.28223 0.29808 0.30385 Eigenvalues --- 0.30981 0.32066 0.33283 0.33972 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38925 Eigenvalues --- 0.40703 0.40969 0.43200 Eigenvectors required to have negative eigenvalues: R11 R8 D16 D14 D35 1 -0.56384 -0.56297 -0.17308 0.17281 0.14708 D23 R5 D19 D15 D94 1 -0.14683 0.13294 -0.11399 0.11371 -0.10525 RFO step: Lambda0=2.385177717D-06 Lambda=-7.94414621D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00186948 RMS(Int)= 0.00000315 Iteration 2 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R2 2.07629 0.00007 0.00000 -0.00014 -0.00014 2.07615 R3 2.69273 -0.00032 0.00000 -0.00106 -0.00106 2.69167 R4 2.69276 -0.00032 0.00000 -0.00117 -0.00117 2.69159 R5 2.62451 -0.00016 0.00000 0.00068 0.00068 2.62519 R6 2.03576 -0.00002 0.00000 -0.00002 -0.00002 2.03574 R7 2.63241 -0.00001 0.00000 -0.00035 -0.00035 2.63206 R8 4.37931 0.00024 0.00000 -0.00082 -0.00082 4.37849 R9 2.03573 -0.00002 0.00000 0.00007 0.00007 2.03580 R10 2.63229 -0.00001 0.00000 0.00001 0.00001 2.63230 R11 4.38010 0.00024 0.00000 -0.00396 -0.00396 4.37615 R12 4.42352 0.00003 0.00000 0.01145 0.01146 4.43498 R13 4.42324 0.00003 0.00000 0.01189 0.01189 4.43513 R14 2.94500 -0.00014 0.00000 -0.00043 -0.00044 2.94456 R15 2.07022 0.00002 0.00000 0.00001 0.00001 2.07023 R16 2.07666 -0.00002 0.00000 -0.00009 -0.00009 2.07657 R17 2.86292 -0.00003 0.00000 0.00034 0.00034 2.86326 R18 2.07021 0.00002 0.00000 0.00005 0.00004 2.07025 R19 2.07665 -0.00002 0.00000 -0.00006 -0.00006 2.07659 R20 2.86297 -0.00004 0.00000 0.00019 0.00019 2.86316 R21 2.05661 0.00000 0.00000 -0.00001 -0.00001 2.05660 R22 2.66083 0.00001 0.00000 -0.00050 -0.00050 2.66034 R23 2.61976 -0.00007 0.00000 0.00033 0.00033 2.62009 R24 2.05662 -0.00001 0.00000 -0.00003 -0.00003 2.05659 R25 2.61970 -0.00006 0.00000 0.00053 0.00053 2.62023 R26 2.05804 0.00000 0.00000 0.00002 0.00002 2.05806 R27 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 A1 1.91990 0.00011 0.00000 0.00078 0.00078 1.92068 A2 1.91581 -0.00001 0.00000 0.00033 0.00033 1.91614 A3 1.91578 -0.00001 0.00000 0.00042 0.00042 1.91620 A4 1.91911 -0.00013 0.00000 -0.00115 -0.00115 1.91796 A5 1.91908 -0.00013 0.00000 -0.00105 -0.00105 1.91803 A6 1.87364 0.00017 0.00000 0.00067 0.00067 1.87431 A7 2.21939 0.00003 0.00000 -0.00073 -0.00073 2.21866 A8 1.90244 -0.00001 0.00000 -0.00008 -0.00008 1.90236 A9 1.86441 -0.00002 0.00000 -0.00041 -0.00041 1.86400 A10 1.99484 -0.00001 0.00000 0.00002 0.00002 1.99485 A11 1.54521 -0.00008 0.00000 -0.00090 -0.00090 1.54431 A12 1.86183 0.00011 0.00000 0.00294 0.00293 1.86476 A13 2.21957 0.00003 0.00000 -0.00130 -0.00130 2.21828 A14 1.90256 -0.00002 0.00000 -0.00044 -0.00044 1.90212 A15 1.86419 -0.00001 0.00000 0.00032 0.00032 1.86451 A16 1.99494 -0.00001 0.00000 -0.00033 -0.00033 1.99461 A17 1.54480 -0.00007 0.00000 0.00025 0.00025 1.54505 A18 1.86181 0.00011 0.00000 0.00308 0.00308 1.86489 A19 1.82258 0.00011 0.00000 0.00115 0.00114 1.82372 A20 1.82262 0.00011 0.00000 0.00100 0.00099 1.82362 A21 1.06126 -0.00005 0.00000 -0.00403 -0.00402 1.05724 A22 1.86547 -0.00006 0.00000 -0.00004 -0.00004 1.86543 A23 1.86545 -0.00006 0.00000 0.00002 0.00003 1.86548 A24 1.94986 -0.00001 0.00000 -0.00082 -0.00083 1.94903 A25 1.90712 -0.00001 0.00000 0.00027 0.00027 1.90740 A26 1.96774 0.00000 0.00000 -0.00014 -0.00014 1.96760 A27 1.84394 0.00003 0.00000 0.00041 0.00041 1.84435 A28 1.90988 0.00000 0.00000 0.00059 0.00059 1.91047 A29 1.87988 -0.00001 0.00000 -0.00026 -0.00026 1.87962 A30 1.94986 -0.00001 0.00000 -0.00081 -0.00081 1.94905 A31 1.90712 -0.00001 0.00000 0.00025 0.00025 1.90738 A32 1.96776 0.00000 0.00000 -0.00019 -0.00019 1.96757 A33 1.84398 0.00003 0.00000 0.00032 0.00032 1.84430 A34 1.90985 0.00000 0.00000 0.00063 0.00063 1.91048 A35 1.87984 -0.00001 0.00000 -0.00015 -0.00015 1.87969 A36 2.15474 0.00002 0.00000 0.00107 0.00106 2.15580 A37 2.15482 0.00002 0.00000 0.00105 0.00104 2.15585 A38 2.09017 0.00002 0.00000 0.00027 0.00027 2.09044 A39 2.09928 0.00000 0.00000 0.00003 0.00003 2.09931 A40 2.06770 -0.00002 0.00000 -0.00010 -0.00010 2.06760 A41 2.09015 0.00002 0.00000 0.00031 0.00031 2.09047 A42 2.06778 -0.00002 0.00000 -0.00034 -0.00034 2.06744 A43 2.09924 0.00001 0.00000 0.00014 0.00014 2.09938 A44 1.63407 -0.00007 0.00000 0.00117 0.00117 1.63524 A45 1.72688 0.00007 0.00000 0.00077 0.00077 1.72765 A46 1.73922 -0.00002 0.00000 0.00053 0.00053 1.73975 A47 2.09939 0.00002 0.00000 -0.00049 -0.00049 2.09890 A48 2.01683 -0.00001 0.00000 -0.00050 -0.00050 2.01633 A49 2.08078 -0.00001 0.00000 -0.00011 -0.00011 2.08067 A50 1.63423 -0.00006 0.00000 0.00051 0.00051 1.63474 A51 1.72704 0.00007 0.00000 0.00015 0.00015 1.72718 A52 1.73936 -0.00002 0.00000 0.00040 0.00040 1.73976 A53 2.09930 0.00002 0.00000 -0.00016 -0.00016 2.09913 A54 2.01676 -0.00001 0.00000 -0.00032 -0.00032 2.01644 A55 2.08074 -0.00001 0.00000 0.00002 0.00002 2.08076 D1 2.59170 0.00001 0.00000 0.00204 0.00204 2.59374 D2 -2.59179 -0.00001 0.00000 -0.00183 -0.00182 -2.59362 D3 -1.57957 -0.00001 0.00000 0.00220 0.00220 -1.57737 D4 -0.47987 -0.00003 0.00000 -0.00166 -0.00166 -0.48153 D5 0.47984 0.00003 0.00000 0.00169 0.00169 0.48153 D6 1.57954 0.00002 0.00000 -0.00217 -0.00217 1.57737 D7 -2.24088 -0.00002 0.00000 -0.00030 -0.00030 -2.24118 D8 1.92793 -0.00007 0.00000 -0.00074 -0.00074 1.92719 D9 -0.15939 0.00006 0.00000 0.00078 0.00078 -0.15860 D10 2.24082 0.00002 0.00000 0.00052 0.00052 2.24134 D11 -1.92803 0.00007 0.00000 0.00108 0.00108 -1.92695 D12 0.15931 -0.00006 0.00000 -0.00050 -0.00050 0.15880 D13 0.00059 0.00000 0.00000 -0.00180 -0.00179 -0.00121 D14 -2.51009 0.00001 0.00000 0.00175 0.00175 -2.50834 D15 1.76765 -0.00010 0.00000 -0.00179 -0.00179 1.76586 D16 2.51055 -0.00001 0.00000 -0.00309 -0.00309 2.50746 D17 -0.00013 0.00000 0.00000 0.00046 0.00046 0.00033 D18 -2.00558 -0.00011 0.00000 -0.00309 -0.00308 -2.00867 D19 -1.76712 0.00010 0.00000 0.00008 0.00008 -1.76703 D20 2.00539 0.00011 0.00000 0.00363 0.00363 2.00902 D21 -0.00006 0.00000 0.00000 0.00009 0.00009 0.00003 D22 0.09968 -0.00005 0.00000 -0.00082 -0.00082 0.09886 D23 2.69876 -0.00004 0.00000 -0.00223 -0.00223 2.69654 D24 -1.90752 -0.00008 0.00000 -0.00183 -0.00183 -1.90934 D25 -1.13301 -0.00003 0.00000 -0.00004 -0.00004 -1.13304 D26 0.98638 0.00000 0.00000 -0.00007 -0.00007 0.98632 D27 3.11349 0.00001 0.00000 0.00012 0.00012 3.11361 D28 2.90611 -0.00002 0.00000 0.00116 0.00116 2.90727 D29 -1.25768 0.00000 0.00000 0.00113 0.00113 -1.25655 D30 0.86943 0.00001 0.00000 0.00131 0.00131 0.87074 D31 0.89969 0.00000 0.00000 0.00110 0.00110 0.90079 D32 3.01908 0.00002 0.00000 0.00107 0.00107 3.02016 D33 -1.13700 0.00003 0.00000 0.00126 0.00126 -1.13574 D34 -0.09947 0.00005 0.00000 0.00009 0.00009 -0.09938 D35 -2.69920 0.00005 0.00000 0.00351 0.00351 -2.69569 D36 1.90752 0.00008 0.00000 0.00184 0.00184 1.90937 D37 1.13316 0.00002 0.00000 -0.00027 -0.00027 1.13289 D38 -0.98627 0.00000 0.00000 -0.00017 -0.00017 -0.98643 D39 -3.11333 -0.00001 0.00000 -0.00044 -0.00044 -3.11376 D40 -2.90597 0.00002 0.00000 -0.00149 -0.00150 -2.90746 D41 1.25779 0.00000 0.00000 -0.00139 -0.00139 1.25641 D42 -0.86927 -0.00001 0.00000 -0.00166 -0.00166 -0.87093 D43 -0.89957 0.00000 0.00000 -0.00142 -0.00142 -0.90098 D44 -3.01899 -0.00002 0.00000 -0.00131 -0.00131 -3.02030 D45 1.13713 -0.00003 0.00000 -0.00158 -0.00158 1.13555 D46 1.27613 0.00002 0.00000 -0.00547 -0.00547 1.27066 D47 -0.44624 -0.00004 0.00000 -0.00532 -0.00532 -0.45156 D48 -1.27595 -0.00002 0.00000 0.00475 0.00475 -1.27119 D49 0.44634 0.00004 0.00000 0.00485 0.00485 0.45120 D50 0.00011 0.00000 0.00000 -0.00061 -0.00061 -0.00050 D51 2.03421 0.00002 0.00000 -0.00054 -0.00054 2.03368 D52 -2.15926 0.00001 0.00000 -0.00067 -0.00067 -2.15994 D53 -2.03394 -0.00002 0.00000 -0.00080 -0.00080 -2.03473 D54 0.00017 0.00000 0.00000 -0.00073 -0.00073 -0.00056 D55 2.08987 -0.00001 0.00000 -0.00086 -0.00086 2.08901 D56 2.15952 -0.00001 0.00000 -0.00057 -0.00057 2.15895 D57 -2.08957 0.00001 0.00000 -0.00050 -0.00050 -2.09007 D58 0.00014 0.00000 0.00000 -0.00064 -0.00064 -0.00050 D59 0.41218 0.00004 0.00000 0.00554 0.00554 0.41772 D60 2.48420 0.00004 0.00000 0.00568 0.00567 2.48988 D61 -1.77951 0.00005 0.00000 0.00588 0.00588 -1.77363 D62 -1.22291 -0.00005 0.00000 0.00038 0.00038 -1.22253 D63 0.56701 0.00000 0.00000 0.00191 0.00191 0.56892 D64 -3.01190 0.00001 0.00000 -0.00072 -0.00072 -3.01262 D65 0.95845 -0.00006 0.00000 -0.00035 -0.00035 0.95810 D66 2.74837 -0.00001 0.00000 0.00118 0.00118 2.74955 D67 -0.83055 -0.00001 0.00000 -0.00145 -0.00145 -0.83200 D68 2.95487 -0.00003 0.00000 0.00030 0.00030 2.95518 D69 -1.53839 0.00002 0.00000 0.00183 0.00183 -1.53656 D70 1.16588 0.00002 0.00000 -0.00080 -0.00080 1.16508 D71 -0.41241 -0.00004 0.00000 -0.00451 -0.00451 -0.41692 D72 -2.48446 -0.00004 0.00000 -0.00457 -0.00457 -2.48904 D73 1.77928 -0.00005 0.00000 -0.00487 -0.00487 1.77441 D74 1.22288 0.00005 0.00000 -0.00023 -0.00023 1.22265 D75 -0.56731 0.00000 0.00000 -0.00068 -0.00068 -0.56799 D76 3.01210 -0.00001 0.00000 0.00043 0.00043 3.01252 D77 -0.95847 0.00006 0.00000 0.00049 0.00049 -0.95798 D78 -2.74866 0.00001 0.00000 0.00004 0.00004 -2.74862 D79 0.83075 0.00000 0.00000 0.00114 0.00114 0.83189 D80 -2.95491 0.00003 0.00000 -0.00013 -0.00013 -2.95504 D81 1.53808 -0.00002 0.00000 -0.00058 -0.00058 1.53750 D82 -1.16569 -0.00003 0.00000 0.00052 0.00052 -1.16517 D83 -0.00005 0.00000 0.00000 0.00004 0.00004 0.00000 D84 -2.89934 -0.00001 0.00000 -0.00049 -0.00049 -2.89983 D85 2.89912 0.00001 0.00000 0.00101 0.00101 2.90013 D86 -0.00017 0.00000 0.00000 0.00048 0.00048 0.00031 D87 1.75894 0.00003 0.00000 0.00121 0.00121 1.76015 D88 -2.78638 0.00000 0.00000 0.00186 0.00186 -2.78452 D89 -0.09845 0.00001 0.00000 0.00063 0.00063 -0.09782 D90 -1.13891 0.00002 0.00000 0.00020 0.00020 -1.13872 D91 0.59895 -0.00001 0.00000 0.00085 0.00085 0.59980 D92 -2.99631 0.00000 0.00000 -0.00038 -0.00038 -2.99669 D93 1.13896 -0.00002 0.00000 -0.00011 -0.00011 1.13885 D94 -0.59863 0.00001 0.00000 -0.00185 -0.00185 -0.60049 D95 2.99610 0.00000 0.00000 0.00097 0.00097 2.99707 D96 -1.75903 -0.00003 0.00000 -0.00068 -0.00068 -1.75970 D97 2.78656 0.00000 0.00000 -0.00241 -0.00241 2.78415 D98 0.09811 -0.00001 0.00000 0.00041 0.00041 0.09852 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009784 0.001800 NO RMS Displacement 0.001869 0.001200 NO Predicted change in Energy=-2.779402D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.426215 0.046772 -0.023008 2 6 0 -2.116305 -0.647355 -1.358224 3 6 0 -2.116462 0.741836 -1.357718 4 1 0 0.650846 0.046715 -0.236450 5 1 0 -2.396086 -1.297203 -2.170585 6 1 0 -2.395497 1.391904 -2.170197 7 1 0 -0.595011 0.046453 1.062598 8 8 0 -1.033808 -1.100901 -0.608251 9 8 0 -1.033631 1.194801 -0.607635 10 6 0 -3.584978 0.825746 1.080885 11 6 0 -3.585208 -0.732448 1.080578 12 1 0 -2.601740 1.230101 1.345267 13 1 0 -4.273553 1.188629 1.856581 14 1 0 -2.601953 -1.137217 1.344314 15 1 0 -4.273467 -1.095419 1.856528 16 6 0 -4.975430 -0.656443 -1.016407 17 1 0 -5.541171 -1.196597 -1.773096 18 6 0 -4.975083 0.751347 -1.016168 19 1 0 -5.540544 1.292058 -1.772660 20 6 0 -4.032474 1.411644 -0.242826 21 1 0 -3.930580 2.491906 -0.336342 22 6 0 -4.033522 -1.317635 -0.243111 23 1 0 -3.931957 -2.397867 -0.337273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.262967 0.000000 3 C 2.263073 1.389191 0.000000 4 H 1.098006 3.065491 3.065686 0.000000 5 H 3.209166 1.077269 2.212831 3.851076 0.000000 6 H 3.209030 2.212651 1.077299 3.850859 2.689107 7 H 1.098651 2.942123 2.942159 1.799912 3.937354 8 O 1.424370 1.392826 2.264844 2.072032 2.082120 9 O 1.424329 2.264753 1.392955 2.072038 3.241786 10 C 3.435574 3.205664 2.847870 4.503828 4.061087 11 C 3.435742 2.848276 3.205622 4.503978 3.507566 12 H 2.829373 3.327063 2.789269 3.805463 4.334832 13 H 4.431558 4.284802 3.896714 5.471239 5.091395 14 H 2.829353 2.789182 3.326788 3.805419 3.524555 15 H 4.431547 3.897274 4.284805 5.471187 4.447799 16 C 4.709216 2.879500 3.200840 5.723439 2.897536 17 H 5.547211 3.493350 3.957107 6.499860 3.171700 18 C 4.709034 3.200935 2.878969 5.723247 3.490052 19 H 5.546925 3.957081 3.492743 6.499548 4.092704 20 C 3.862163 3.025772 2.315757 4.878172 3.705654 21 H 4.284558 3.767068 2.719739 5.194074 4.480677 22 C 3.862993 2.316997 3.026365 4.879016 2.529183 23 H 4.285469 2.720887 3.767633 5.195020 2.632754 6 7 8 9 10 6 H 0.000000 7 H 3.937379 0.000000 8 O 3.241597 2.073813 0.000000 9 O 2.082097 2.073829 2.295702 0.000000 10 C 3.507839 3.089909 3.615746 3.081668 0.000000 11 C 4.061505 3.090031 3.081809 3.615923 1.558194 12 H 3.525223 2.346889 3.421726 2.504803 1.095517 13 H 4.447848 3.932767 4.670471 4.070565 1.098874 14 H 4.334843 2.346968 2.504578 3.421703 2.211098 15 H 5.091961 3.932587 4.070695 4.670519 2.183234 16 C 3.490417 4.899429 3.987546 4.374012 2.920424 17 H 4.093079 5.835310 4.656431 5.234024 4.007714 18 C 2.897648 4.899304 4.373886 3.987305 2.517054 19 H 3.171644 5.835110 5.233810 4.656072 3.490616 20 C 2.528803 3.922249 3.929176 3.028724 1.515171 21 H 2.632396 4.366154 4.623147 3.185655 2.214512 22 C 3.706533 3.922878 3.029618 3.929957 2.558953 23 H 4.481371 4.366869 3.186662 4.623922 3.538820 11 12 13 14 15 11 C 0.000000 12 H 2.211078 0.000000 13 H 2.183240 1.748748 0.000000 14 H 1.095530 2.367318 2.909678 0.000000 15 H 1.098884 2.909312 2.284048 1.748733 0.000000 16 C 2.517110 3.843300 3.485826 3.381944 2.989851 17 H 3.490656 4.924764 4.524458 4.284947 3.845970 18 C 2.920573 3.382061 2.989322 3.843214 3.486430 19 H 4.007858 4.285075 3.845432 4.924654 4.525100 20 C 2.559019 2.145227 2.124939 3.325973 3.278831 21 H 3.538842 2.487122 2.573921 4.214308 4.218430 22 C 1.515118 3.326244 3.278366 2.145194 2.124956 23 H 2.214533 4.214565 4.218132 2.487143 2.574056 16 17 18 19 20 16 C 0.000000 17 H 1.088305 0.000000 18 C 1.407790 2.165152 0.000000 19 H 2.165162 2.488655 1.088298 0.000000 20 C 2.400953 3.379470 1.386565 2.151503 0.000000 21 H 3.386193 4.273561 2.140724 2.468730 1.089079 22 C 1.386489 2.151397 2.401008 3.379516 2.729279 23 H 2.140705 2.468645 3.386231 4.273573 3.812007 21 22 23 21 H 0.000000 22 C 3.812072 0.000000 23 H 4.889773 1.089075 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.403141 -0.000366 0.418871 2 6 0 0.758576 -0.694149 -0.972203 3 6 0 0.758414 0.695041 -0.971373 4 1 0 3.486729 -0.000390 0.241517 5 1 0 0.506073 -1.343801 -1.793607 6 1 0 0.506673 1.345306 -1.792564 7 1 0 2.198187 -0.000938 1.498235 8 8 0 1.815421 -1.147891 -0.186606 9 8 0 1.815597 1.147811 -0.185442 10 6 0 -0.790717 0.778400 1.416849 11 6 0 -0.790951 -0.779794 1.416166 12 1 0 0.183147 1.182676 1.714013 13 1 0 -1.504809 1.141111 2.169204 14 1 0 0.182945 -1.184641 1.712494 15 1 0 -1.504741 -1.142936 2.168613 16 6 0 -2.110369 -0.703270 -0.726057 17 1 0 -2.650530 -1.243237 -1.501344 18 6 0 -2.110018 0.704519 -0.725474 19 1 0 -2.649896 1.245418 -1.500298 20 6 0 -1.193755 1.364618 0.079071 21 1 0 -1.088785 2.444901 -0.010734 22 6 0 -1.194816 -1.364660 0.078105 23 1 0 -1.090172 -2.444872 -0.012868 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100648 1.0129540 0.9488508 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5598709805 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zm714\Yr 3\Spring Labs\Transition States\Exercise 2 (new)\Exo B3LYP\TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000328 0.000344 0.000076 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668672 A.U. after 9 cycles NFock= 9 Conv=0.70D-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 0.000095464 0.000001874 -0.000003262 2 6 0.000026803 0.000129044 -0.000024451 3 6 0.000081574 -0.000133603 -0.000044873 4 1 -0.000003130 0.000002077 -0.000014916 5 1 -0.000017258 -0.000018106 0.000026379 6 1 -0.000029212 0.000017583 0.000037294 7 1 -0.000017052 -0.000000408 0.000010525 8 8 -0.000006152 -0.000069025 -0.000022361 9 8 -0.000018344 0.000070936 -0.000017634 10 6 0.000007315 0.000003858 -0.000041733 11 6 0.000005372 -0.000000766 -0.000030125 12 1 -0.000000827 -0.000009840 0.000048920 13 1 -0.000012821 0.000000658 -0.000006009 14 1 -0.000005244 0.000010633 0.000044956 15 1 -0.000011338 -0.000000041 -0.000006764 16 6 0.000017987 -0.000050289 0.000000540 17 1 -0.000005325 -0.000003876 0.000008658 18 6 0.000048371 0.000055655 0.000009490 19 1 -0.000004369 0.000004978 0.000007478 20 6 -0.000123318 -0.000014962 0.000027447 21 1 0.000033270 -0.000006746 -0.000016901 22 6 -0.000085235 0.000005439 0.000018756 23 1 0.000023471 0.000004929 -0.000011412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133603 RMS 0.000040191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050101 RMS 0.000013056 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04021 0.00059 0.00105 0.00210 0.00370 Eigenvalues --- 0.00464 0.01368 0.01439 0.01478 0.01492 Eigenvalues --- 0.01812 0.01977 0.02289 0.02358 0.02509 Eigenvalues --- 0.02905 0.03107 0.03310 0.03318 0.03725 Eigenvalues --- 0.04103 0.04285 0.04724 0.05001 0.05274 Eigenvalues --- 0.05287 0.05447 0.05479 0.06162 0.06462 Eigenvalues --- 0.08225 0.08321 0.08874 0.09330 0.11184 Eigenvalues --- 0.11770 0.12150 0.12713 0.15476 0.16192 Eigenvalues --- 0.16905 0.18891 0.23025 0.23904 0.25515 Eigenvalues --- 0.26022 0.27566 0.28223 0.29801 0.30385 Eigenvalues --- 0.30981 0.32064 0.33287 0.33983 0.35163 Eigenvalues --- 0.35185 0.36041 0.36145 0.38802 0.38925 Eigenvalues --- 0.40703 0.40976 0.43194 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D16 D23 1 0.57146 0.56180 -0.17122 0.16722 0.14795 D35 R5 D15 D19 D91 1 -0.14412 -0.13201 -0.12036 0.11502 -0.10626 RFO step: Lambda0=2.260228880D-07 Lambda=-1.21806533D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00151380 RMS(Int)= 0.00000269 Iteration 2 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000142 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07493 0.00000 0.00000 0.00001 0.00001 2.07494 R2 2.07615 0.00005 0.00000 -0.00002 -0.00002 2.07613 R3 2.69167 0.00004 0.00000 0.00014 0.00014 2.69181 R4 2.69159 0.00003 0.00000 0.00052 0.00052 2.69211 R5 2.62519 -0.00005 0.00000 0.00003 0.00003 2.62522 R6 2.03574 0.00000 0.00000 0.00011 0.00011 2.03586 R7 2.63206 0.00002 0.00000 0.00064 0.00063 2.63269 R8 4.37849 0.00004 0.00000 -0.00695 -0.00695 4.37154 R9 2.03580 -0.00001 0.00000 -0.00016 -0.00016 2.03564 R10 2.63230 0.00001 0.00000 -0.00054 -0.00054 2.63176 R11 4.37615 0.00005 0.00000 0.00390 0.00390 4.38004 R12 4.43498 0.00001 0.00000 0.01011 0.01011 4.44509 R13 4.43513 0.00002 0.00000 0.01043 0.01044 4.44556 R14 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R15 2.07023 0.00002 0.00000 0.00009 0.00009 2.07032 R16 2.07657 0.00000 0.00000 0.00007 0.00007 2.07664 R17 2.86326 -0.00001 0.00000 -0.00030 -0.00030 2.86296 R18 2.07025 0.00002 0.00000 -0.00003 -0.00003 2.07022 R19 2.07659 0.00000 0.00000 -0.00002 -0.00002 2.07657 R20 2.86316 -0.00001 0.00000 0.00019 0.00019 2.86334 R21 2.05660 0.00000 0.00000 -0.00004 -0.00004 2.05656 R22 2.66034 0.00003 0.00000 -0.00005 -0.00005 2.66029 R23 2.62009 -0.00003 0.00000 0.00050 0.00050 2.62059 R24 2.05659 0.00000 0.00000 0.00003 0.00003 2.05661 R25 2.62023 -0.00005 0.00000 -0.00018 -0.00018 2.62005 R26 2.05806 0.00000 0.00000 -0.00003 -0.00003 2.05803 R27 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 A1 1.92068 0.00002 0.00000 0.00018 0.00018 1.92087 A2 1.91614 0.00000 0.00000 0.00013 0.00013 1.91627 A3 1.91620 0.00000 0.00000 -0.00016 -0.00016 1.91604 A4 1.91796 -0.00001 0.00000 0.00009 0.00009 1.91804 A5 1.91803 -0.00001 0.00000 -0.00028 -0.00028 1.91775 A6 1.87431 0.00000 0.00000 0.00003 0.00003 1.87435 A7 2.21866 0.00001 0.00000 -0.00096 -0.00096 2.21770 A8 1.90236 0.00001 0.00000 -0.00049 -0.00049 1.90187 A9 1.86400 0.00000 0.00000 0.00127 0.00127 1.86527 A10 1.99485 -0.00002 0.00000 -0.00075 -0.00075 1.99410 A11 1.54431 -0.00002 0.00000 0.00128 0.00128 1.54559 A12 1.86476 0.00000 0.00000 0.00101 0.00101 1.86577 A13 2.21828 0.00001 0.00000 0.00087 0.00087 2.21914 A14 1.90212 0.00002 0.00000 0.00070 0.00070 1.90282 A15 1.86451 0.00000 0.00000 -0.00116 -0.00116 1.86335 A16 1.99461 -0.00002 0.00000 0.00042 0.00042 1.99503 A17 1.54505 -0.00002 0.00000 -0.00231 -0.00231 1.54274 A18 1.86489 0.00000 0.00000 0.00037 0.00037 1.86526 A19 1.82372 0.00001 0.00000 -0.00082 -0.00082 1.82290 A20 1.82362 0.00001 0.00000 -0.00031 -0.00032 1.82330 A21 1.05724 -0.00001 0.00000 -0.00289 -0.00288 1.05436 A22 1.86543 -0.00001 0.00000 0.00015 0.00015 1.86558 A23 1.86548 -0.00002 0.00000 -0.00007 -0.00007 1.86540 A24 1.94903 -0.00001 0.00000 -0.00013 -0.00014 1.94889 A25 1.90740 0.00000 0.00000 -0.00013 -0.00013 1.90726 A26 1.96760 0.00000 0.00000 -0.00012 -0.00012 1.96748 A27 1.84435 0.00000 0.00000 -0.00022 -0.00021 1.84413 A28 1.91047 0.00001 0.00000 0.00066 0.00066 1.91114 A29 1.87962 -0.00001 0.00000 -0.00007 -0.00007 1.87955 A30 1.94905 -0.00001 0.00000 -0.00020 -0.00021 1.94884 A31 1.90738 0.00000 0.00000 -0.00006 -0.00006 1.90732 A32 1.96757 0.00000 0.00000 0.00001 0.00001 1.96759 A33 1.84430 0.00000 0.00000 0.00005 0.00005 1.84434 A34 1.91048 0.00001 0.00000 0.00065 0.00065 1.91113 A35 1.87969 -0.00001 0.00000 -0.00047 -0.00047 1.87923 A36 2.15580 0.00001 0.00000 0.00055 0.00055 2.15635 A37 2.15585 0.00001 0.00000 -0.00009 -0.00010 2.15576 A38 2.09044 0.00001 0.00000 0.00014 0.00014 2.09058 A39 2.09931 0.00000 0.00000 0.00022 0.00022 2.09953 A40 2.06760 -0.00001 0.00000 -0.00051 -0.00051 2.06709 A41 2.09047 0.00000 0.00000 0.00002 0.00002 2.09048 A42 2.06744 0.00000 0.00000 0.00030 0.00030 2.06773 A43 2.09938 0.00000 0.00000 -0.00014 -0.00014 2.09925 A44 1.63524 0.00000 0.00000 -0.00027 -0.00027 1.63496 A45 1.72765 0.00000 0.00000 -0.00116 -0.00116 1.72649 A46 1.73975 -0.00001 0.00000 -0.00051 -0.00052 1.73923 A47 2.09890 0.00001 0.00000 0.00023 0.00023 2.09913 A48 2.01633 0.00000 0.00000 0.00029 0.00029 2.01662 A49 2.08067 0.00000 0.00000 0.00035 0.00035 2.08102 A50 1.63474 0.00000 0.00000 0.00208 0.00208 1.63682 A51 1.72718 0.00000 0.00000 0.00102 0.00102 1.72821 A52 1.73976 -0.00001 0.00000 -0.00040 -0.00040 1.73936 A53 2.09913 0.00000 0.00000 -0.00090 -0.00091 2.09823 A54 2.01644 0.00000 0.00000 -0.00023 -0.00023 2.01621 A55 2.08076 0.00000 0.00000 -0.00006 -0.00006 2.08069 D1 2.59374 0.00000 0.00000 0.00136 0.00136 2.59510 D2 -2.59362 -0.00001 0.00000 -0.00183 -0.00183 -2.59545 D3 -1.57737 0.00001 0.00000 0.00170 0.00170 -1.57567 D4 -0.48153 0.00000 0.00000 -0.00149 -0.00149 -0.48303 D5 0.48153 -0.00001 0.00000 0.00162 0.00162 0.48315 D6 1.57737 -0.00001 0.00000 -0.00157 -0.00157 1.57579 D7 -2.24118 0.00000 0.00000 0.00132 0.00132 -2.23986 D8 1.92719 -0.00002 0.00000 0.00095 0.00095 1.92814 D9 -0.15860 0.00000 0.00000 0.00122 0.00122 -0.15738 D10 2.24134 -0.00001 0.00000 -0.00206 -0.00206 2.23928 D11 -1.92695 0.00002 0.00000 -0.00212 -0.00212 -1.92906 D12 0.15880 -0.00001 0.00000 -0.00215 -0.00215 0.15665 D13 -0.00121 0.00001 0.00000 0.00588 0.00588 0.00467 D14 -2.50834 -0.00001 0.00000 0.00240 0.00240 -2.50593 D15 1.76586 -0.00002 0.00000 0.00223 0.00223 1.76809 D16 2.50746 0.00002 0.00000 0.00195 0.00195 2.50941 D17 0.00033 0.00000 0.00000 -0.00153 -0.00153 -0.00120 D18 -2.00867 -0.00001 0.00000 -0.00170 -0.00170 -2.01036 D19 -1.76703 0.00002 0.00000 0.00356 0.00356 -1.76348 D20 2.00902 0.00000 0.00000 0.00008 0.00008 2.00910 D21 0.00003 0.00000 0.00000 -0.00009 -0.00009 -0.00006 D22 0.09886 0.00000 0.00000 0.00017 0.00017 0.09903 D23 2.69654 0.00002 0.00000 -0.00330 -0.00330 2.69324 D24 -1.90934 -0.00001 0.00000 -0.00160 -0.00160 -1.91094 D25 -1.13304 0.00000 0.00000 0.00063 0.00063 -1.13242 D26 0.98632 0.00000 0.00000 0.00034 0.00034 0.98666 D27 3.11361 0.00000 0.00000 0.00047 0.00047 3.11407 D28 2.90727 0.00000 0.00000 0.00092 0.00092 2.90819 D29 -1.25655 0.00000 0.00000 0.00063 0.00063 -1.25591 D30 0.87074 -0.00001 0.00000 0.00075 0.00075 0.87149 D31 0.90079 0.00002 0.00000 0.00118 0.00118 0.90198 D32 3.02016 0.00002 0.00000 0.00090 0.00090 3.02106 D33 -1.13574 0.00002 0.00000 0.00102 0.00102 -1.13472 D34 -0.09938 0.00001 0.00000 0.00227 0.00227 -0.09712 D35 -2.69569 -0.00002 0.00000 -0.00088 -0.00088 -2.69657 D36 1.90937 0.00001 0.00000 0.00145 0.00145 1.91081 D37 1.13289 0.00000 0.00000 0.00006 0.00006 1.13294 D38 -0.98643 0.00000 0.00000 0.00008 0.00008 -0.98635 D39 -3.11376 0.00000 0.00000 0.00021 0.00021 -3.11355 D40 -2.90746 0.00001 0.00000 -0.00010 -0.00010 -2.90756 D41 1.25641 0.00000 0.00000 -0.00008 -0.00008 1.25633 D42 -0.87093 0.00001 0.00000 0.00005 0.00005 -0.87087 D43 -0.90098 -0.00002 0.00000 -0.00036 -0.00036 -0.90134 D44 -3.02030 -0.00002 0.00000 -0.00034 -0.00034 -3.02064 D45 1.13555 -0.00002 0.00000 -0.00021 -0.00021 1.13534 D46 1.27066 -0.00001 0.00000 -0.00340 -0.00340 1.26726 D47 -0.45156 -0.00001 0.00000 -0.00296 -0.00296 -0.45452 D48 -1.27119 0.00001 0.00000 0.00594 0.00594 -1.26526 D49 0.45120 0.00001 0.00000 0.00465 0.00465 0.45585 D50 -0.00050 0.00000 0.00000 0.00250 0.00250 0.00200 D51 2.03368 0.00000 0.00000 0.00240 0.00240 2.03607 D52 -2.15994 -0.00001 0.00000 0.00178 0.00178 -2.15816 D53 -2.03473 0.00000 0.00000 0.00292 0.00292 -2.03181 D54 -0.00056 0.00000 0.00000 0.00282 0.00282 0.00226 D55 2.08901 -0.00001 0.00000 0.00220 0.00220 2.09121 D56 2.15895 0.00001 0.00000 0.00318 0.00318 2.16213 D57 -2.09007 0.00001 0.00000 0.00308 0.00308 -2.08699 D58 -0.00050 0.00000 0.00000 0.00246 0.00246 0.00197 D59 0.41772 0.00001 0.00000 0.00192 0.00193 0.41965 D60 2.48988 0.00001 0.00000 0.00156 0.00156 2.49144 D61 -1.77363 0.00001 0.00000 0.00169 0.00169 -1.77195 D62 -1.22253 0.00000 0.00000 0.00007 0.00007 -1.22246 D63 0.56892 0.00000 0.00000 -0.00142 -0.00142 0.56750 D64 -3.01262 0.00001 0.00000 0.00073 0.00073 -3.01189 D65 0.95810 0.00000 0.00000 0.00031 0.00031 0.95840 D66 2.74955 0.00000 0.00000 -0.00118 -0.00118 2.74837 D67 -0.83200 0.00001 0.00000 0.00097 0.00097 -0.83102 D68 2.95518 0.00000 0.00000 0.00036 0.00036 2.95553 D69 -1.53656 0.00000 0.00000 -0.00113 -0.00113 -1.53769 D70 1.16508 0.00001 0.00000 0.00102 0.00102 1.16610 D71 -0.41692 -0.00001 0.00000 -0.00573 -0.00573 -0.42265 D72 -2.48904 -0.00001 0.00000 -0.00558 -0.00558 -2.49461 D73 1.77441 -0.00001 0.00000 -0.00537 -0.00537 1.76904 D74 1.22265 0.00000 0.00000 -0.00088 -0.00088 1.22177 D75 -0.56799 0.00000 0.00000 -0.00318 -0.00318 -0.57117 D76 3.01252 -0.00001 0.00000 -0.00032 -0.00032 3.01221 D77 -0.95798 0.00000 0.00000 -0.00112 -0.00112 -0.95910 D78 -2.74862 0.00000 0.00000 -0.00342 -0.00341 -2.75204 D79 0.83189 -0.00001 0.00000 -0.00056 -0.00056 0.83134 D80 -2.95504 0.00000 0.00000 -0.00126 -0.00126 -2.95630 D81 1.53750 0.00000 0.00000 -0.00355 -0.00355 1.53394 D82 -1.16517 -0.00001 0.00000 -0.00070 -0.00070 -1.16587 D83 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D84 -2.89983 0.00000 0.00000 -0.00081 -0.00081 -2.90063 D85 2.90013 0.00000 0.00000 -0.00068 -0.00068 2.89945 D86 0.00031 0.00000 0.00000 -0.00148 -0.00148 -0.00117 D87 1.76015 0.00000 0.00000 -0.00096 -0.00096 1.75919 D88 -2.78452 0.00000 0.00000 0.00191 0.00191 -2.78261 D89 -0.09782 0.00001 0.00000 -0.00111 -0.00111 -0.09893 D90 -1.13872 0.00000 0.00000 -0.00027 -0.00027 -1.13899 D91 0.59980 0.00000 0.00000 0.00259 0.00259 0.60239 D92 -2.99669 0.00001 0.00000 -0.00042 -0.00042 -2.99711 D93 1.13885 0.00000 0.00000 -0.00022 -0.00022 1.13862 D94 -0.60049 0.00000 0.00000 0.00076 0.00076 -0.59973 D95 2.99707 -0.00001 0.00000 -0.00145 -0.00145 2.99562 D96 -1.75970 0.00000 0.00000 -0.00104 -0.00104 -1.76074 D97 2.78415 0.00000 0.00000 -0.00006 -0.00006 2.78409 D98 0.09852 -0.00001 0.00000 -0.00227 -0.00227 0.09625 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.008081 0.001800 NO RMS Displacement 0.001514 0.001200 NO Predicted change in Energy=-4.960235D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.424394 0.046035 -0.024492 2 6 0 -2.117291 -0.647877 -1.357027 3 6 0 -2.115856 0.741328 -1.357424 4 1 0 0.652148 0.045822 -0.240567 5 1 0 -2.396057 -1.297146 -2.170277 6 1 0 -2.396738 1.391885 -2.168766 7 1 0 -0.590734 0.046190 1.061484 8 8 0 -1.033751 -1.101644 -0.608070 9 8 0 -1.033012 1.194368 -0.607939 10 6 0 -3.586215 0.826212 1.081575 11 6 0 -3.586488 -0.731944 1.081051 12 1 0 -2.603044 1.230382 1.346684 13 1 0 -4.275015 1.188882 1.857224 14 1 0 -2.604017 -1.136561 1.347849 15 1 0 -4.277130 -1.094939 1.854854 16 6 0 -4.974661 -0.656536 -1.016906 17 1 0 -5.539936 -1.196875 -1.773783 18 6 0 -4.975002 0.751227 -1.016266 19 1 0 -5.540572 1.291900 -1.772724 20 6 0 -4.033704 1.412079 -0.241971 21 1 0 -3.931275 2.492226 -0.336013 22 6 0 -4.031619 -1.316992 -0.243885 23 1 0 -3.929466 -2.397193 -0.337813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263418 0.000000 3 C 2.263003 1.389206 0.000000 4 H 1.098012 3.065533 3.064791 0.000000 5 H 3.208735 1.077329 2.212379 3.849532 0.000000 6 H 3.209262 2.213061 1.077216 3.850395 2.689032 7 H 1.098641 2.943008 2.942844 1.800026 3.938022 8 O 1.424446 1.393162 2.264736 2.072195 2.081967 9 O 1.424604 2.265096 1.392668 2.072169 3.241363 10 C 3.439356 3.205847 2.849189 4.507858 4.061979 11 C 3.438941 2.847777 3.206159 4.507508 3.508236 12 H 2.833605 3.327742 2.790829 3.810357 4.335927 13 H 4.435565 4.284958 3.898236 5.475788 5.092307 14 H 2.834185 2.791427 3.329155 3.810997 3.527924 15 H 4.435915 3.896274 4.285058 5.476304 4.447585 16 C 4.709928 2.877554 3.200429 5.723372 2.896523 17 H 5.547397 3.491358 3.956554 6.498996 3.170370 18 C 4.710514 3.200019 2.879445 5.723995 3.489776 19 H 5.548312 3.956563 3.493463 6.500000 4.092577 20 C 3.865293 3.026451 2.317819 4.880970 3.706772 21 H 4.287087 3.767394 2.721153 5.196323 4.481157 22 C 3.862389 2.313320 3.024368 4.878006 2.527142 23 H 4.284047 2.717146 3.765515 5.193165 2.630470 6 7 8 9 10 6 H 0.000000 7 H 3.937900 0.000000 8 O 3.242097 2.073933 0.000000 9 O 2.082053 2.073860 2.296013 0.000000 10 C 3.507072 3.095439 3.617541 3.083641 0.000000 11 C 4.060476 3.095225 3.083225 3.617127 1.558156 12 H 3.525200 2.352241 3.423754 2.507359 1.095564 13 H 4.447216 3.938639 4.672257 4.072793 1.098912 14 H 4.336194 2.352490 2.508500 3.424382 2.210903 15 H 5.090156 3.939686 4.072536 4.672320 2.183151 16 C 3.488337 4.902279 3.986984 4.373751 2.920607 17 H 4.091135 5.837684 4.655498 5.233508 4.007865 18 C 2.895884 4.902645 4.374153 3.987780 2.517001 19 H 3.170258 5.838272 5.234206 4.656644 3.490473 20 C 2.528360 3.926664 3.930973 3.030756 1.515012 21 H 2.631452 4.369817 4.624453 3.187210 2.214549 22 C 3.703514 3.924531 3.027576 3.928245 2.559014 23 H 4.478700 4.367525 3.183811 4.621874 3.538760 11 12 13 14 15 11 C 0.000000 12 H 2.210983 0.000000 13 H 2.183137 1.748674 0.000000 14 H 1.095511 2.366943 2.908502 0.000000 15 H 1.098873 2.909969 2.283824 1.748741 0.000000 16 C 2.516771 3.843382 3.486502 3.382668 2.987600 17 H 3.490301 4.924858 4.525050 4.285772 3.843446 18 C 2.920019 3.382205 2.989728 3.843742 3.484062 19 H 4.007296 4.285273 3.845617 4.925317 4.522456 20 C 2.558755 2.145607 2.124775 3.326724 3.277358 21 H 3.538675 2.487553 2.574325 4.214866 4.217496 22 C 1.515216 3.325636 3.279224 2.145744 2.124686 23 H 2.214467 4.213813 4.218712 2.487461 2.573815 16 17 18 19 20 16 C 0.000000 17 H 1.088285 0.000000 18 C 1.407763 2.165198 0.000000 19 H 2.165160 2.488775 1.088313 0.000000 20 C 2.401061 3.379619 1.386470 2.151348 0.000000 21 H 3.386292 4.273692 2.140839 2.468756 1.089061 22 C 1.386756 2.151752 2.400849 3.379439 2.729073 23 H 2.140908 2.469087 3.386147 4.273645 3.811903 21 22 23 21 H 0.000000 22 C 3.811653 0.000000 23 H 4.889420 1.089078 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.404765 0.001237 0.418342 2 6 0 0.758238 -0.696155 -0.969337 3 6 0 0.758904 0.693048 -0.972240 4 1 0 3.487992 0.001304 0.238755 5 1 0 0.507469 -1.347077 -1.790344 6 1 0 0.505221 1.341951 -1.793802 7 1 0 2.201837 0.003264 1.498078 8 8 0 1.816116 -1.147882 -0.183374 9 8 0 1.815557 1.148127 -0.187440 10 6 0 -0.793052 0.781449 1.415541 11 6 0 -0.792430 -0.776705 1.417874 12 1 0 0.180375 1.186715 1.712965 13 1 0 -1.507864 1.145099 2.166812 14 1 0 0.180696 -1.180222 1.718449 15 1 0 -1.508611 -1.138724 2.168573 16 6 0 -2.108985 -0.705982 -0.725911 17 1 0 -2.648067 -1.248050 -1.500456 18 6 0 -2.110140 0.701780 -0.727873 19 1 0 -2.650139 1.240722 -1.503996 20 6 0 -1.195907 1.364627 0.076559 21 1 0 -1.090969 2.444666 -0.015955 22 6 0 -1.192222 -1.364441 0.079736 23 1 0 -1.086345 -2.444747 -0.008701 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100698 1.0126351 0.9485675 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5144604835 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zm714\Yr 3\Spring Labs\Transition States\Exercise 2 (new)\Exo B3LYP\TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001060 0.000200 -0.000249 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668678 A.U. after 9 cycles NFock= 9 Conv=0.51D-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 -0.000042463 -0.000007580 -0.000038241 2 6 0.000110935 -0.000013664 -0.000025623 3 6 -0.000104196 0.000029771 0.000046151 4 1 -0.000000595 -0.000007949 -0.000005193 5 1 -0.000025060 -0.000004527 0.000023940 6 1 0.000026389 0.000005144 -0.000021305 7 1 -0.000016247 -0.000000340 0.000004969 8 8 -0.000010601 0.000046383 0.000023638 9 8 0.000034417 -0.000054330 0.000006387 10 6 -0.000007749 -0.000000175 0.000035050 11 6 -0.000003989 -0.000010815 -0.000012994 12 1 0.000001457 0.000005411 -0.000019637 13 1 0.000005199 -0.000004086 -0.000000857 14 1 0.000023110 -0.000008070 -0.000004747 15 1 0.000001477 0.000001107 0.000003298 16 6 0.000060282 -0.000000126 0.000010785 17 1 0.000002632 -0.000001352 -0.000003628 18 6 -0.000061225 -0.000018932 -0.000019943 19 1 -0.000002390 -0.000002771 0.000002011 20 6 0.000078441 0.000011718 -0.000014787 21 1 -0.000020983 0.000003672 0.000006463 22 6 -0.000068696 0.000027595 0.000021983 23 1 0.000019854 0.000003917 -0.000017717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110935 RMS 0.000030644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049337 RMS 0.000009515 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03913 0.00071 0.00122 0.00214 0.00378 Eigenvalues --- 0.00509 0.01368 0.01411 0.01472 0.01492 Eigenvalues --- 0.01795 0.01981 0.02293 0.02353 0.02515 Eigenvalues --- 0.02900 0.03110 0.03312 0.03324 0.03727 Eigenvalues --- 0.04110 0.04285 0.04725 0.04996 0.05274 Eigenvalues --- 0.05287 0.05447 0.05466 0.06152 0.06462 Eigenvalues --- 0.08226 0.08329 0.08875 0.09336 0.11185 Eigenvalues --- 0.11771 0.12152 0.12715 0.15479 0.16198 Eigenvalues --- 0.16906 0.18890 0.23009 0.23907 0.25520 Eigenvalues --- 0.26022 0.27565 0.28225 0.29803 0.30385 Eigenvalues --- 0.30980 0.32066 0.33288 0.33982 0.35163 Eigenvalues --- 0.35185 0.36041 0.36145 0.38804 0.38925 Eigenvalues --- 0.40714 0.40975 0.43196 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D16 D23 1 -0.57141 -0.55868 0.17383 -0.16908 -0.15037 D35 R5 D15 D19 D91 1 0.14568 0.13138 0.11933 -0.11325 0.10744 RFO step: Lambda0=4.303665101D-09 Lambda=-7.92277581D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00081712 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07494 0.00000 0.00000 0.00001 0.00001 2.07496 R2 2.07613 0.00000 0.00000 0.00001 0.00001 2.07614 R3 2.69181 -0.00005 0.00000 0.00013 0.00013 2.69194 R4 2.69211 -0.00004 0.00000 -0.00029 -0.00029 2.69182 R5 2.62522 0.00000 0.00000 0.00001 0.00001 2.62523 R6 2.03586 -0.00001 0.00000 -0.00016 -0.00016 2.03569 R7 2.63269 -0.00003 0.00000 -0.00072 -0.00072 2.63197 R8 4.37154 0.00000 0.00000 0.00602 0.00602 4.37756 R9 2.03564 0.00001 0.00000 0.00016 0.00016 2.03580 R10 2.63176 0.00000 0.00000 0.00068 0.00067 2.63244 R11 4.38004 -0.00002 0.00000 -0.00625 -0.00625 4.37379 R12 4.44509 0.00000 0.00000 0.00064 0.00064 4.44574 R13 4.44556 -0.00002 0.00000 0.00078 0.00078 4.44634 R14 2.94449 0.00000 0.00000 0.00003 0.00003 2.94451 R15 2.07032 0.00000 0.00000 -0.00006 -0.00006 2.07026 R16 2.07664 -0.00001 0.00000 -0.00006 -0.00006 2.07658 R17 2.86296 0.00001 0.00000 0.00028 0.00028 2.86324 R18 2.07022 0.00001 0.00000 0.00010 0.00010 2.07031 R19 2.07657 0.00000 0.00000 0.00005 0.00005 2.07662 R20 2.86334 -0.00001 0.00000 -0.00029 -0.00029 2.86305 R21 2.05656 0.00000 0.00000 0.00004 0.00004 2.05660 R22 2.66029 -0.00001 0.00000 -0.00002 -0.00002 2.66027 R23 2.62059 -0.00003 0.00000 -0.00041 -0.00041 2.62018 R24 2.05661 0.00000 0.00000 -0.00004 -0.00004 2.05657 R25 2.62005 0.00004 0.00000 0.00041 0.00042 2.62046 R26 2.05803 0.00000 0.00000 0.00003 0.00003 2.05805 R27 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05803 A1 1.92087 0.00000 0.00000 0.00001 0.00001 1.92088 A2 1.91627 -0.00001 0.00000 -0.00018 -0.00018 1.91609 A3 1.91604 0.00000 0.00000 0.00016 0.00016 1.91620 A4 1.91804 0.00000 0.00000 -0.00023 -0.00023 1.91781 A5 1.91775 0.00000 0.00000 0.00021 0.00021 1.91796 A6 1.87435 0.00001 0.00000 0.00002 0.00002 1.87437 A7 2.21770 0.00001 0.00000 0.00115 0.00114 2.21884 A8 1.90187 0.00001 0.00000 0.00070 0.00070 1.90257 A9 1.86527 -0.00001 0.00000 -0.00142 -0.00142 1.86385 A10 1.99410 0.00000 0.00000 0.00068 0.00067 1.99477 A11 1.54559 -0.00001 0.00000 -0.00220 -0.00220 1.54339 A12 1.86577 0.00000 0.00000 -0.00038 -0.00038 1.86539 A13 2.21914 0.00000 0.00000 -0.00098 -0.00098 2.21816 A14 1.90282 -0.00002 0.00000 -0.00074 -0.00074 1.90208 A15 1.86335 0.00001 0.00000 0.00142 0.00142 1.86476 A16 1.99503 0.00001 0.00000 -0.00071 -0.00071 1.99432 A17 1.54274 0.00000 0.00000 0.00203 0.00203 1.54478 A18 1.86526 0.00002 0.00000 0.00043 0.00043 1.86569 A19 1.82290 0.00000 0.00000 0.00006 0.00006 1.82297 A20 1.82330 0.00000 0.00000 -0.00034 -0.00034 1.82296 A21 1.05436 0.00001 0.00000 -0.00016 -0.00016 1.05420 A22 1.86558 0.00000 0.00000 -0.00011 -0.00011 1.86547 A23 1.86540 0.00001 0.00000 0.00017 0.00017 1.86557 A24 1.94889 0.00000 0.00000 -0.00001 -0.00001 1.94888 A25 1.90726 0.00000 0.00000 0.00003 0.00003 1.90729 A26 1.96748 0.00000 0.00000 0.00005 0.00005 1.96753 A27 1.84413 0.00000 0.00000 0.00015 0.00015 1.84428 A28 1.91114 -0.00001 0.00000 -0.00004 -0.00004 1.91110 A29 1.87955 0.00000 0.00000 -0.00018 -0.00018 1.87937 A30 1.94884 0.00000 0.00000 0.00005 0.00005 1.94889 A31 1.90732 0.00000 0.00000 -0.00007 -0.00007 1.90725 A32 1.96759 0.00000 0.00000 -0.00009 -0.00009 1.96750 A33 1.84434 0.00000 0.00000 -0.00015 -0.00015 1.84419 A34 1.91113 0.00000 0.00000 0.00006 0.00006 1.91119 A35 1.87923 0.00000 0.00000 0.00020 0.00020 1.87943 A36 2.15635 -0.00001 0.00000 -0.00023 -0.00023 2.15612 A37 2.15576 0.00000 0.00000 0.00025 0.00025 2.15601 A38 2.09058 -0.00001 0.00000 -0.00006 -0.00006 2.09052 A39 2.09953 -0.00001 0.00000 -0.00020 -0.00020 2.09933 A40 2.06709 0.00002 0.00000 0.00046 0.00046 2.06755 A41 2.09048 0.00001 0.00000 0.00008 0.00008 2.09057 A42 2.06773 -0.00002 0.00000 -0.00048 -0.00048 2.06725 A43 2.09925 0.00001 0.00000 0.00020 0.00020 2.09945 A44 1.63496 0.00000 0.00000 0.00131 0.00131 1.63627 A45 1.72649 0.00000 0.00000 0.00123 0.00123 1.72772 A46 1.73923 0.00001 0.00000 0.00007 0.00007 1.73930 A47 2.09913 0.00000 0.00000 -0.00060 -0.00060 2.09853 A48 2.01662 0.00000 0.00000 -0.00028 -0.00028 2.01634 A49 2.08102 0.00000 0.00000 -0.00027 -0.00027 2.08075 A50 1.63682 0.00000 0.00000 -0.00124 -0.00124 1.63558 A51 1.72821 0.00000 0.00000 -0.00127 -0.00127 1.72693 A52 1.73936 -0.00001 0.00000 -0.00026 -0.00026 1.73910 A53 2.09823 0.00001 0.00000 0.00066 0.00066 2.09889 A54 2.01621 0.00000 0.00000 0.00033 0.00033 2.01654 A55 2.08069 0.00000 0.00000 0.00024 0.00024 2.08094 D1 2.59510 0.00000 0.00000 0.00038 0.00038 2.59547 D2 -2.59545 0.00001 0.00000 0.00017 0.00017 -2.59528 D3 -1.57567 0.00000 0.00000 0.00001 0.00002 -1.57565 D4 -0.48303 0.00000 0.00000 -0.00019 -0.00019 -0.48322 D5 0.48315 0.00001 0.00000 0.00003 0.00003 0.48318 D6 1.57579 0.00001 0.00000 -0.00018 -0.00018 1.57562 D7 -2.23986 0.00001 0.00000 0.00067 0.00067 -2.23919 D8 1.92814 0.00001 0.00000 0.00092 0.00092 1.92906 D9 -0.15738 0.00001 0.00000 0.00078 0.00078 -0.15660 D10 2.23928 0.00000 0.00000 0.00022 0.00022 2.23950 D11 -1.92906 0.00000 0.00000 0.00047 0.00047 -1.92859 D12 0.15665 0.00000 0.00000 0.00033 0.00033 0.15698 D13 0.00467 -0.00003 0.00000 -0.00694 -0.00694 -0.00227 D14 -2.50593 0.00000 0.00000 -0.00262 -0.00262 -2.50856 D15 1.76809 -0.00001 0.00000 -0.00350 -0.00350 1.76459 D16 2.50941 -0.00001 0.00000 -0.00251 -0.00251 2.50690 D17 -0.00120 0.00001 0.00000 0.00181 0.00181 0.00061 D18 -2.01036 0.00000 0.00000 0.00093 0.00093 -2.00943 D19 -1.76348 -0.00001 0.00000 -0.00335 -0.00335 -1.76683 D20 2.00910 0.00001 0.00000 0.00097 0.00097 2.01007 D21 -0.00006 0.00000 0.00000 0.00009 0.00009 0.00003 D22 0.09903 -0.00001 0.00000 -0.00159 -0.00159 0.09744 D23 2.69324 0.00000 0.00000 0.00240 0.00240 2.69564 D24 -1.91094 -0.00001 0.00000 -0.00008 -0.00008 -1.91102 D25 -1.13242 -0.00001 0.00000 -0.00037 -0.00037 -1.13279 D26 0.98666 0.00000 0.00000 -0.00019 -0.00019 0.98647 D27 3.11407 -0.00001 0.00000 -0.00039 -0.00039 3.11368 D28 2.90819 -0.00001 0.00000 -0.00049 -0.00049 2.90771 D29 -1.25591 0.00000 0.00000 -0.00031 -0.00031 -1.25622 D30 0.87149 -0.00001 0.00000 -0.00051 -0.00051 0.87099 D31 0.90198 -0.00001 0.00000 -0.00044 -0.00044 0.90153 D32 3.02106 0.00000 0.00000 -0.00027 -0.00026 3.02079 D33 -1.13472 0.00000 0.00000 -0.00047 -0.00046 -1.13518 D34 -0.09712 -0.00001 0.00000 -0.00130 -0.00130 -0.09842 D35 -2.69657 0.00001 0.00000 0.00251 0.00251 -2.69406 D36 1.91081 0.00000 0.00000 0.00021 0.00021 1.91102 D37 1.13294 -0.00001 0.00000 -0.00035 -0.00035 1.13259 D38 -0.98635 0.00000 0.00000 -0.00024 -0.00024 -0.98659 D39 -3.11355 0.00000 0.00000 -0.00034 -0.00034 -3.11390 D40 -2.90756 0.00000 0.00000 -0.00037 -0.00037 -2.90793 D41 1.25633 0.00000 0.00000 -0.00026 -0.00025 1.25608 D42 -0.87087 0.00000 0.00000 -0.00035 -0.00035 -0.87123 D43 -0.90134 0.00001 0.00000 -0.00041 -0.00041 -0.90175 D44 -3.02064 0.00001 0.00000 -0.00030 -0.00030 -3.02093 D45 1.13534 0.00001 0.00000 -0.00039 -0.00040 1.13495 D46 1.26726 0.00000 0.00000 -0.00146 -0.00146 1.26580 D47 -0.45452 0.00000 0.00000 -0.00100 -0.00100 -0.45552 D48 -1.26526 0.00000 0.00000 -0.00097 -0.00097 -1.26623 D49 0.45585 0.00000 0.00000 -0.00074 -0.00074 0.45510 D50 0.00200 0.00000 0.00000 -0.00251 -0.00251 -0.00051 D51 2.03607 0.00000 0.00000 -0.00271 -0.00271 2.03337 D52 -2.15816 0.00001 0.00000 -0.00256 -0.00256 -2.16072 D53 -2.03181 0.00000 0.00000 -0.00270 -0.00270 -2.03451 D54 0.00226 0.00000 0.00000 -0.00290 -0.00290 -0.00064 D55 2.09121 0.00000 0.00000 -0.00276 -0.00276 2.08846 D56 2.16213 0.00000 0.00000 -0.00253 -0.00253 2.15960 D57 -2.08699 0.00000 0.00000 -0.00273 -0.00273 -2.08971 D58 0.00197 0.00000 0.00000 -0.00258 -0.00258 -0.00062 D59 0.41965 -0.00001 0.00000 0.00210 0.00210 0.42174 D60 2.49144 0.00000 0.00000 0.00222 0.00222 2.49366 D61 -1.77195 0.00000 0.00000 0.00207 0.00207 -1.76987 D62 -1.22246 0.00000 0.00000 0.00035 0.00035 -1.22211 D63 0.56750 0.00000 0.00000 0.00247 0.00247 0.56998 D64 -3.01189 -0.00001 0.00000 -0.00034 -0.00034 -3.01223 D65 0.95840 0.00000 0.00000 0.00034 0.00034 0.95874 D66 2.74837 0.00000 0.00000 0.00247 0.00246 2.75083 D67 -0.83102 -0.00001 0.00000 -0.00035 -0.00035 -0.83137 D68 2.95553 0.00000 0.00000 0.00040 0.00040 2.95593 D69 -1.53769 0.00000 0.00000 0.00253 0.00253 -1.53516 D70 1.16610 -0.00001 0.00000 -0.00029 -0.00028 1.16582 D71 -0.42265 0.00000 0.00000 0.00182 0.00182 -0.42084 D72 -2.49461 0.00000 0.00000 0.00197 0.00197 -2.49265 D73 1.76904 0.00000 0.00000 0.00179 0.00178 1.77082 D74 1.22177 0.00000 0.00000 0.00033 0.00033 1.22210 D75 -0.57117 0.00000 0.00000 0.00245 0.00245 -0.56872 D76 3.01221 -0.00001 0.00000 -0.00053 -0.00053 3.01167 D77 -0.95910 0.00000 0.00000 0.00028 0.00028 -0.95882 D78 -2.75204 0.00000 0.00000 0.00240 0.00240 -2.74963 D79 0.83134 -0.00001 0.00000 -0.00058 -0.00058 0.83076 D80 -2.95630 0.00000 0.00000 0.00032 0.00032 -2.95598 D81 1.53394 0.00000 0.00000 0.00244 0.00244 1.53639 D82 -1.16587 -0.00001 0.00000 -0.00054 -0.00054 -1.16641 D83 -0.00002 0.00000 0.00000 0.00008 0.00008 0.00006 D84 -2.90063 0.00001 0.00000 0.00094 0.00094 -2.89969 D85 2.89945 0.00001 0.00000 0.00092 0.00092 2.90037 D86 -0.00117 0.00001 0.00000 0.00179 0.00179 0.00062 D87 1.75919 0.00000 0.00000 0.00104 0.00104 1.76023 D88 -2.78261 0.00000 0.00000 -0.00105 -0.00105 -2.78366 D89 -0.09893 0.00001 0.00000 0.00207 0.00207 -0.09685 D90 -1.13899 -0.00001 0.00000 0.00017 0.00017 -1.13882 D91 0.60239 -0.00001 0.00000 -0.00192 -0.00192 0.60047 D92 -2.99711 0.00000 0.00000 0.00120 0.00120 -2.99591 D93 1.13862 -0.00001 0.00000 0.00021 0.00021 1.13883 D94 -0.59973 0.00000 0.00000 -0.00194 -0.00194 -0.60167 D95 2.99562 0.00000 0.00000 0.00098 0.00098 2.99659 D96 -1.76074 0.00000 0.00000 0.00110 0.00110 -1.75965 D97 2.78409 0.00000 0.00000 -0.00106 -0.00106 2.78303 D98 0.09625 0.00001 0.00000 0.00186 0.00186 0.09811 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003283 0.001800 NO RMS Displacement 0.000817 0.001200 YES Predicted change in Energy=-3.939877D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.424319 0.046855 -0.024592 2 6 0 -2.116394 -0.647272 -1.357482 3 6 0 -2.116819 0.741940 -1.356822 4 1 0 0.652179 0.046800 -0.240925 5 1 0 -2.396893 -1.297226 -2.169473 6 1 0 -2.396031 1.391946 -2.169292 7 1 0 -0.590414 0.046455 1.061428 8 8 0 -1.033480 -1.100957 -0.608278 9 8 0 -1.033350 1.195003 -0.607592 10 6 0 -3.586247 0.825677 1.081479 11 6 0 -3.586584 -0.732492 1.081230 12 1 0 -2.603434 1.229832 1.347804 13 1 0 -4.276178 1.188532 1.855992 14 1 0 -2.603787 -1.137172 1.346936 15 1 0 -4.276200 -1.095258 1.856095 16 6 0 -4.974970 -0.656434 -1.016753 17 1 0 -5.540461 -1.196666 -1.773575 18 6 0 -4.974635 0.751320 -1.016513 19 1 0 -5.539888 1.292119 -1.773087 20 6 0 -4.031974 1.411455 -0.242872 21 1 0 -3.929550 2.491652 -0.336510 22 6 0 -4.033356 -1.317577 -0.242963 23 1 0 -3.931046 -2.397702 -0.337438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263079 0.000000 3 C 2.263302 1.389212 0.000000 4 H 1.098020 3.064870 3.065256 0.000000 5 H 3.209068 1.077241 2.212925 3.850005 0.000000 6 H 3.208840 2.212610 1.077299 3.849623 2.689171 7 H 1.098647 2.942957 2.943050 1.800044 3.937964 8 O 1.424513 1.392781 2.264996 2.072134 2.082005 9 O 1.424448 2.264795 1.393025 2.072154 3.241901 10 C 3.439149 3.206022 2.848077 4.507733 4.060785 11 C 3.439498 2.848866 3.205972 4.508049 3.507330 12 H 2.833980 3.328558 2.791027 3.810858 4.335887 13 H 4.435858 4.285004 3.896723 5.476250 5.090685 14 H 2.834270 2.791313 3.328439 3.811089 3.526124 15 H 4.436033 3.897760 4.284980 5.476377 4.447222 16 C 4.710352 2.878826 3.200019 5.723744 2.895835 17 H 5.547990 3.492736 3.956412 6.499539 3.169995 18 C 4.710154 3.200291 2.878021 5.723540 3.488640 19 H 5.547699 3.956549 3.491901 6.499234 4.091485 20 C 3.863283 3.024923 2.314509 4.878891 3.704353 21 H 4.284970 3.766001 2.718184 5.194100 4.479328 22 C 3.864519 2.316508 3.025790 4.880140 2.527819 23 H 4.286124 2.719826 3.766684 5.195272 2.630784 6 7 8 9 10 6 H 0.000000 7 H 3.938038 0.000000 8 O 3.241585 2.073831 0.000000 9 O 2.081968 2.073881 2.295960 0.000000 10 C 3.507818 3.095578 3.617156 3.083285 0.000000 11 C 4.061594 3.095834 3.083593 3.617508 1.558170 12 H 3.526933 2.352582 3.423972 2.507977 1.095532 13 H 4.447385 3.939610 4.672202 4.072495 1.098880 14 H 4.336295 2.352904 2.507994 3.424250 2.210989 15 H 5.091655 3.939546 4.072886 4.672379 2.183130 16 C 3.489288 4.902776 3.987455 4.373968 2.920237 17 H 4.092059 5.838283 4.656174 5.233894 4.007513 18 C 2.896290 4.902659 4.373818 3.987204 2.516887 19 H 3.170297 5.838103 5.233671 4.655824 3.490391 20 C 2.527406 3.925399 3.928957 3.028468 1.515161 21 H 2.630613 4.368415 4.622544 3.184770 2.214502 22 C 3.705819 3.926305 3.029792 3.930146 2.558826 23 H 4.480333 4.369273 3.186031 4.623543 3.538698 11 12 13 14 15 11 C 0.000000 12 H 2.210964 0.000000 13 H 2.183146 1.748723 0.000000 14 H 1.095562 2.367004 2.909455 0.000000 15 H 1.098901 2.909046 2.283790 1.748704 0.000000 16 C 2.516929 3.843606 3.484949 3.382402 2.988996 17 H 3.490416 4.925142 4.523421 4.285462 3.844885 18 C 2.920430 3.382538 2.988358 3.843594 3.485619 19 H 4.007689 4.285627 3.844204 4.925108 4.524095 20 C 2.558931 2.145685 2.124749 3.326065 3.278555 21 H 3.538745 2.487506 2.573973 4.214261 4.218247 22 C 1.515063 3.326335 3.277980 2.145692 2.124721 23 H 2.214542 4.214450 4.217976 2.487502 2.574311 16 17 18 19 20 16 C 0.000000 17 H 1.088306 0.000000 18 C 1.407754 2.165167 0.000000 19 H 2.165187 2.488785 1.088292 0.000000 20 C 2.400896 3.379479 1.386690 2.151652 0.000000 21 H 3.386160 4.273626 2.140879 2.468972 1.089075 22 C 1.386541 2.151455 2.400983 3.379561 2.729032 23 H 2.140854 2.468844 3.386230 4.273668 3.811667 21 22 23 21 H 0.000000 22 C 3.811791 0.000000 23 H 4.889354 1.089065 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.404855 -0.000558 0.418226 2 6 0 0.758712 -0.693915 -0.971376 3 6 0 0.758374 0.695296 -0.970091 4 1 0 3.488046 -0.000617 0.238378 5 1 0 0.505749 -1.343470 -1.792678 6 1 0 0.506817 1.345700 -1.791229 7 1 0 2.202172 -0.001440 1.498015 8 8 0 1.815666 -1.148045 -0.186231 9 8 0 1.815955 1.147914 -0.184483 10 6 0 -0.792567 0.778057 1.417224 11 6 0 -0.793019 -0.780113 1.416246 12 1 0 0.180721 1.181996 1.716779 13 1 0 -1.508236 1.140622 2.168158 14 1 0 0.180211 -1.185007 1.714809 15 1 0 -1.508443 -1.143168 2.167208 16 6 0 -2.109742 -0.702963 -0.727400 17 1 0 -2.649390 -1.242795 -1.503140 18 6 0 -2.109304 0.704791 -0.726501 19 1 0 -2.648638 1.245990 -1.501487 20 6 0 -1.193260 1.364483 0.078843 21 1 0 -1.087647 2.444712 -0.010784 22 6 0 -1.194855 -1.364549 0.077448 23 1 0 -1.089497 -2.444640 -0.014015 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100966 1.0126375 0.9485733 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5175772898 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zm714\Yr 3\Spring Labs\Transition States\Exercise 2 (new)\Exo B3LYP\TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001177 0.000003 0.000278 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668868 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023277 0.000005813 -0.000014571 2 6 -0.000066700 -0.000026769 0.000027383 3 6 0.000055425 0.000016434 -0.000011454 4 1 -0.000000134 0.000004701 -0.000000453 5 1 0.000016292 -0.000000610 -0.000015425 6 1 -0.000010771 -0.000001460 0.000009262 7 1 -0.000012706 0.000000668 0.000003817 8 8 0.000018577 0.000028502 0.000000367 9 8 -0.000004462 -0.000022736 0.000014530 10 6 -0.000002002 0.000005275 -0.000004168 11 6 -0.000004990 0.000001686 0.000026527 12 1 0.000014315 0.000003533 -0.000007939 13 1 0.000000454 -0.000000106 0.000001382 14 1 0.000002555 -0.000002024 -0.000022082 15 1 0.000005885 0.000001944 0.000001469 16 6 -0.000038873 0.000014873 -0.000013368 17 1 -0.000001017 0.000001911 0.000000822 18 6 0.000031246 -0.000002906 0.000010344 19 1 0.000001870 0.000000407 -0.000002594 20 6 -0.000028634 -0.000014324 0.000006336 21 1 0.000008213 -0.000001627 -0.000006881 22 6 0.000054556 -0.000010391 -0.000008972 23 1 -0.000015822 -0.000002794 0.000005668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066700 RMS 0.000017956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028338 RMS 0.000005468 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 0.00104 0.00109 0.00219 0.00479 Eigenvalues --- 0.00520 0.01369 0.01408 0.01470 0.01492 Eigenvalues --- 0.01791 0.01988 0.02301 0.02351 0.02528 Eigenvalues --- 0.02899 0.03115 0.03311 0.03337 0.03731 Eigenvalues --- 0.04110 0.04285 0.04725 0.04993 0.05274 Eigenvalues --- 0.05288 0.05448 0.05458 0.06147 0.06463 Eigenvalues --- 0.08226 0.08330 0.08877 0.09343 0.11188 Eigenvalues --- 0.11771 0.12156 0.12719 0.15487 0.16204 Eigenvalues --- 0.16908 0.18902 0.23029 0.23914 0.25532 Eigenvalues --- 0.26021 0.27568 0.28227 0.29804 0.30385 Eigenvalues --- 0.30980 0.32067 0.33292 0.33989 0.35163 Eigenvalues --- 0.35185 0.36042 0.36145 0.38808 0.38925 Eigenvalues --- 0.40743 0.40979 0.43196 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D16 D23 1 0.56550 0.56436 -0.17153 0.17151 0.14978 D35 R5 D15 D19 D91 1 -0.14978 -0.13123 -0.11560 0.11559 -0.10624 RFO step: Lambda0=5.624644875D-09 Lambda=-2.53928678D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00054460 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07496 0.00000 0.00000 -0.00004 -0.00004 2.07492 R2 2.07614 0.00000 0.00000 0.00004 0.00004 2.07618 R3 2.69194 -0.00001 0.00000 -0.00015 -0.00015 2.69179 R4 2.69182 -0.00002 0.00000 -0.00002 -0.00002 2.69179 R5 2.62523 0.00001 0.00000 0.00001 0.00001 2.62524 R6 2.03569 0.00001 0.00000 0.00006 0.00006 2.03575 R7 2.63197 0.00000 0.00000 0.00022 0.00022 2.63219 R8 4.37756 -0.00001 0.00000 -0.00173 -0.00173 4.37584 R9 2.03580 -0.00001 0.00000 -0.00005 -0.00005 2.03575 R10 2.63244 -0.00001 0.00000 -0.00024 -0.00024 2.63220 R11 4.37379 0.00000 0.00000 0.00214 0.00214 4.37593 R12 4.44574 -0.00001 0.00000 -0.00414 -0.00414 4.44159 R13 4.44634 0.00000 0.00000 -0.00467 -0.00467 4.44168 R14 2.94451 0.00000 0.00000 0.00002 0.00001 2.94453 R15 2.07026 0.00000 0.00000 0.00003 0.00003 2.07028 R16 2.07658 0.00000 0.00000 0.00001 0.00001 2.07659 R17 2.86324 -0.00001 0.00000 -0.00008 -0.00008 2.86316 R18 2.07031 0.00000 0.00000 -0.00003 -0.00003 2.07028 R19 2.07662 0.00000 0.00000 -0.00003 -0.00003 2.07659 R20 2.86305 0.00001 0.00000 0.00011 0.00011 2.86316 R21 2.05660 0.00000 0.00000 -0.00001 -0.00001 2.05659 R22 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R23 2.62018 0.00003 0.00000 0.00012 0.00012 2.62030 R24 2.05657 0.00000 0.00000 0.00001 0.00001 2.05659 R25 2.62046 -0.00002 0.00000 -0.00016 -0.00016 2.62030 R26 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05804 R27 2.05803 0.00000 0.00000 0.00001 0.00001 2.05804 A1 1.92088 0.00000 0.00000 0.00003 0.00003 1.92091 A2 1.91609 0.00000 0.00000 0.00005 0.00005 1.91615 A3 1.91620 0.00000 0.00000 -0.00005 -0.00005 1.91615 A4 1.91781 0.00000 0.00000 0.00008 0.00008 1.91789 A5 1.91796 0.00000 0.00000 -0.00007 -0.00007 1.91789 A6 1.87437 0.00000 0.00000 -0.00004 -0.00004 1.87432 A7 2.21884 0.00000 0.00000 -0.00032 -0.00032 2.21852 A8 1.90257 -0.00001 0.00000 -0.00029 -0.00029 1.90228 A9 1.86385 0.00000 0.00000 0.00045 0.00045 1.86430 A10 1.99477 0.00001 0.00000 -0.00024 -0.00024 1.99453 A11 1.54339 0.00000 0.00000 0.00079 0.00079 1.54417 A12 1.86539 0.00001 0.00000 0.00013 0.00013 1.86552 A13 2.21816 0.00000 0.00000 0.00037 0.00037 2.21853 A14 1.90208 0.00000 0.00000 0.00020 0.00020 1.90228 A15 1.86476 -0.00001 0.00000 -0.00047 -0.00047 1.86429 A16 1.99432 0.00000 0.00000 0.00021 0.00021 1.99453 A17 1.54478 0.00000 0.00000 -0.00061 -0.00061 1.54417 A18 1.86569 0.00000 0.00000 -0.00017 -0.00017 1.86552 A19 1.82297 0.00000 0.00000 0.00078 0.00077 1.82374 A20 1.82296 0.00000 0.00000 0.00082 0.00082 1.82378 A21 1.05420 0.00000 0.00000 0.00119 0.00119 1.05539 A22 1.86547 0.00000 0.00000 -0.00001 -0.00001 1.86546 A23 1.86557 0.00000 0.00000 -0.00011 -0.00011 1.86546 A24 1.94888 0.00000 0.00000 0.00003 0.00003 1.94892 A25 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A26 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A27 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84428 A28 1.91110 0.00000 0.00000 -0.00011 -0.00011 1.91099 A29 1.87937 0.00000 0.00000 0.00010 0.00010 1.87947 A30 1.94889 0.00000 0.00000 0.00003 0.00003 1.94891 A31 1.90725 0.00000 0.00000 0.00003 0.00003 1.90728 A32 1.96750 0.00000 0.00000 0.00002 0.00002 1.96752 A33 1.84419 0.00000 0.00000 0.00008 0.00008 1.84427 A34 1.91119 0.00000 0.00000 -0.00019 -0.00019 1.91101 A35 1.87943 0.00000 0.00000 0.00004 0.00004 1.87946 A36 2.15612 0.00000 0.00000 -0.00032 -0.00032 2.15579 A37 2.15601 0.00000 0.00000 -0.00026 -0.00026 2.15575 A38 2.09052 0.00000 0.00000 0.00002 0.00002 2.09054 A39 2.09933 0.00001 0.00000 0.00006 0.00006 2.09939 A40 2.06755 -0.00001 0.00000 -0.00014 -0.00014 2.06741 A41 2.09057 -0.00001 0.00000 -0.00003 -0.00003 2.09054 A42 2.06725 0.00001 0.00000 0.00017 0.00017 2.06741 A43 2.09945 -0.00001 0.00000 -0.00007 -0.00007 2.09938 A44 1.63627 0.00000 0.00000 -0.00054 -0.00054 1.63573 A45 1.72772 0.00000 0.00000 -0.00036 -0.00036 1.72735 A46 1.73930 -0.00001 0.00000 -0.00002 -0.00002 1.73928 A47 2.09853 0.00001 0.00000 0.00025 0.00025 2.09878 A48 2.01634 0.00000 0.00000 0.00009 0.00009 2.01643 A49 2.08075 0.00000 0.00000 0.00007 0.00007 2.08082 A50 1.63558 0.00000 0.00000 0.00020 0.00020 1.63578 A51 1.72693 0.00000 0.00000 0.00043 0.00043 1.72737 A52 1.73910 0.00001 0.00000 0.00016 0.00016 1.73926 A53 2.09889 0.00000 0.00000 -0.00012 -0.00012 2.09876 A54 2.01654 0.00000 0.00000 -0.00011 -0.00011 2.01643 A55 2.08094 0.00000 0.00000 -0.00012 -0.00012 2.08082 D1 2.59547 -0.00001 0.00000 -0.00085 -0.00085 2.59463 D2 -2.59528 0.00000 0.00000 0.00064 0.00064 -2.59463 D3 -1.57565 -0.00001 0.00000 -0.00071 -0.00071 -1.57636 D4 -0.48322 0.00000 0.00000 0.00078 0.00078 -0.48244 D5 0.48318 0.00000 0.00000 -0.00075 -0.00076 0.48243 D6 1.57562 0.00000 0.00000 0.00074 0.00074 1.57636 D7 -2.23919 0.00000 0.00000 -0.00144 -0.00144 -2.24063 D8 1.92906 0.00000 0.00000 -0.00156 -0.00156 1.92750 D9 -0.15660 0.00000 0.00000 -0.00150 -0.00150 -0.15810 D10 2.23950 0.00000 0.00000 0.00113 0.00113 2.24062 D11 -1.92859 0.00000 0.00000 0.00109 0.00109 -1.92751 D12 0.15698 0.00000 0.00000 0.00112 0.00112 0.15810 D13 -0.00227 0.00001 0.00000 0.00228 0.00228 0.00001 D14 -2.50856 0.00001 0.00000 0.00090 0.00090 -2.50766 D15 1.76459 0.00001 0.00000 0.00124 0.00124 1.76583 D16 2.50690 0.00000 0.00000 0.00076 0.00076 2.50766 D17 0.00061 -0.00001 0.00000 -0.00062 -0.00062 -0.00001 D18 -2.00943 -0.00001 0.00000 -0.00028 -0.00028 -2.00971 D19 -1.76683 0.00000 0.00000 0.00100 0.00100 -1.76583 D20 2.01007 0.00000 0.00000 -0.00038 -0.00038 2.00969 D21 0.00003 0.00000 0.00000 -0.00004 -0.00004 0.00000 D22 0.09744 0.00001 0.00000 0.00131 0.00131 0.09875 D23 2.69564 -0.00001 0.00000 -0.00002 -0.00002 2.69562 D24 -1.91102 0.00000 0.00000 0.00086 0.00086 -1.91016 D25 -1.13279 0.00000 0.00000 0.00005 0.00005 -1.13274 D26 0.98647 0.00000 0.00000 0.00004 0.00004 0.98651 D27 3.11368 0.00000 0.00000 0.00009 0.00009 3.11377 D28 2.90771 0.00000 0.00000 0.00001 0.00001 2.90771 D29 -1.25622 0.00000 0.00000 0.00000 0.00000 -1.25622 D30 0.87099 0.00000 0.00000 0.00005 0.00005 0.87104 D31 0.90153 -0.00001 0.00000 0.00000 0.00000 0.90153 D32 3.02079 -0.00001 0.00000 -0.00001 -0.00001 3.02078 D33 -1.13518 -0.00001 0.00000 0.00004 0.00004 -1.13514 D34 -0.09842 0.00001 0.00000 -0.00032 -0.00032 -0.09874 D35 -2.69406 0.00000 0.00000 -0.00156 -0.00156 -2.69562 D36 1.91102 0.00000 0.00000 -0.00086 -0.00086 1.91016 D37 1.13259 0.00001 0.00000 0.00017 0.00017 1.13276 D38 -0.98659 0.00000 0.00000 0.00010 0.00010 -0.98650 D39 -3.11390 0.00000 0.00000 0.00014 0.00014 -3.11376 D40 -2.90793 0.00000 0.00000 0.00023 0.00023 -2.90769 D41 1.25608 0.00000 0.00000 0.00017 0.00017 1.25624 D42 -0.87123 0.00000 0.00000 0.00020 0.00020 -0.87102 D43 -0.90175 0.00000 0.00000 0.00024 0.00024 -0.90151 D44 -3.02093 0.00000 0.00000 0.00018 0.00018 -3.02076 D45 1.13495 0.00000 0.00000 0.00021 0.00021 1.13516 D46 1.26580 0.00000 0.00000 0.00189 0.00189 1.26769 D47 -0.45552 0.00000 0.00000 0.00114 0.00114 -0.45438 D48 -1.26623 0.00000 0.00000 -0.00135 -0.00135 -1.26758 D49 0.45510 0.00000 0.00000 -0.00068 -0.00068 0.45442 D50 -0.00051 0.00000 0.00000 0.00058 0.00058 0.00008 D51 2.03337 0.00000 0.00000 0.00071 0.00071 2.03408 D52 -2.16072 0.00000 0.00000 0.00079 0.00079 -2.15992 D53 -2.03451 0.00000 0.00000 0.00058 0.00058 -2.03394 D54 -0.00064 0.00000 0.00000 0.00071 0.00071 0.00007 D55 2.08846 0.00000 0.00000 0.00079 0.00079 2.08925 D56 2.15960 0.00000 0.00000 0.00046 0.00046 2.16006 D57 -2.08971 0.00000 0.00000 0.00059 0.00059 -2.08912 D58 -0.00062 0.00000 0.00000 0.00067 0.00067 0.00006 D59 0.42174 0.00000 0.00000 -0.00149 -0.00149 0.42025 D60 2.49366 0.00000 0.00000 -0.00148 -0.00148 2.49217 D61 -1.76987 0.00000 0.00000 -0.00142 -0.00142 -1.77130 D62 -1.22211 0.00000 0.00000 -0.00011 -0.00011 -1.22222 D63 0.56998 0.00000 0.00000 -0.00081 -0.00081 0.56916 D64 -3.01223 0.00000 0.00000 0.00016 0.00016 -3.01206 D65 0.95874 0.00000 0.00000 -0.00015 -0.00015 0.95859 D66 2.75083 0.00000 0.00000 -0.00086 -0.00086 2.74998 D67 -0.83137 0.00000 0.00000 0.00012 0.00012 -0.83125 D68 2.95593 0.00000 0.00000 -0.00016 -0.00016 2.95577 D69 -1.53516 0.00000 0.00000 -0.00087 -0.00087 -1.53603 D70 1.16582 0.00000 0.00000 0.00011 0.00011 1.16593 D71 -0.42084 0.00001 0.00000 0.00048 0.00048 -0.42035 D72 -2.49265 0.00001 0.00000 0.00038 0.00038 -2.49227 D73 1.77082 0.00000 0.00000 0.00039 0.00039 1.77121 D74 1.22210 0.00000 0.00000 0.00007 0.00007 1.22217 D75 -0.56872 0.00000 0.00000 -0.00053 -0.00053 -0.56925 D76 3.01167 0.00001 0.00000 0.00033 0.00033 3.01200 D77 -0.95882 0.00000 0.00000 0.00016 0.00017 -0.95865 D78 -2.74963 0.00000 0.00000 -0.00044 -0.00044 -2.75007 D79 0.83076 0.00001 0.00000 0.00042 0.00042 0.83118 D80 -2.95598 0.00000 0.00000 0.00015 0.00015 -2.95583 D81 1.53639 0.00000 0.00000 -0.00045 -0.00045 1.53593 D82 -1.16641 0.00001 0.00000 0.00041 0.00041 -1.16600 D83 0.00006 0.00000 0.00000 -0.00005 -0.00005 0.00001 D84 -2.89969 0.00000 0.00000 -0.00037 -0.00037 -2.90006 D85 2.90037 0.00000 0.00000 -0.00029 -0.00029 2.90008 D86 0.00062 -0.00001 0.00000 -0.00061 -0.00061 0.00001 D87 1.76023 0.00000 0.00000 -0.00025 -0.00025 1.75998 D88 -2.78366 0.00000 0.00000 0.00022 0.00022 -2.78344 D89 -0.09685 -0.00001 0.00000 -0.00068 -0.00068 -0.09753 D90 -1.13882 0.00000 0.00000 -0.00001 -0.00001 -1.13883 D91 0.60047 0.00000 0.00000 0.00046 0.00046 0.60093 D92 -2.99591 0.00000 0.00000 -0.00043 -0.00043 -2.99634 D93 1.13883 0.00000 0.00000 -0.00004 -0.00004 1.13879 D94 -0.60167 0.00000 0.00000 0.00075 0.00075 -0.60091 D95 2.99659 0.00000 0.00000 -0.00027 -0.00027 2.99633 D96 -1.75965 0.00000 0.00000 -0.00037 -0.00037 -1.76002 D97 2.78303 0.00000 0.00000 0.00042 0.00042 2.78346 D98 0.09811 0.00000 0.00000 -0.00060 -0.00060 0.09752 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003904 0.001800 NO RMS Displacement 0.000545 0.001200 YES Predicted change in Energy=-1.241508D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.424992 0.046587 -0.024156 2 6 0 -2.116686 -0.647481 -1.357595 3 6 0 -2.116494 0.741738 -1.357277 4 1 0 0.651757 0.046489 -0.239138 5 1 0 -2.396613 -1.297253 -2.169967 6 1 0 -2.396246 1.391965 -2.169346 7 1 0 -0.592480 0.046356 1.061669 8 8 0 -1.033501 -1.101119 -0.608539 9 8 0 -1.033189 1.194732 -0.608002 10 6 0 -3.585859 0.825857 1.081375 11 6 0 -3.586088 -0.732320 1.081022 12 1 0 -2.602872 1.230102 1.346977 13 1 0 -4.275234 1.188606 1.856441 14 1 0 -2.603237 -1.136970 1.346515 15 1 0 -4.275623 -1.095217 1.855876 16 6 0 -4.974949 -0.656450 -1.016672 17 1 0 -5.540527 -1.196716 -1.773395 18 6 0 -4.974783 0.751304 -1.016336 19 1 0 -5.540243 1.292065 -1.772793 20 6 0 -4.032465 1.411662 -0.242620 21 1 0 -3.930068 2.491844 -0.336411 22 6 0 -4.032791 -1.317395 -0.243264 23 1 0 -3.930648 -2.397557 -0.337561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263099 0.000000 3 C 2.263101 1.389219 0.000000 4 H 1.098001 3.065423 3.065423 0.000000 5 H 3.209003 1.077271 2.212785 3.850494 0.000000 6 H 3.209007 2.212789 1.077271 3.850498 2.689218 7 H 1.098667 2.942355 2.942359 1.800063 3.937469 8 O 1.424434 1.392897 2.264863 2.072089 2.081971 9 O 1.424435 2.264862 1.392899 2.072092 3.241704 10 C 3.438101 3.205896 2.848356 4.506502 4.061173 11 C 3.438115 2.848366 3.205909 4.506516 3.507553 12 H 2.832644 3.328123 2.790708 3.809109 4.335777 13 H 4.434548 4.284923 3.897157 5.474589 5.091235 14 H 2.832719 2.790796 3.328206 3.809181 3.526192 15 H 4.434590 3.897162 4.284926 5.474637 4.447348 16 C 4.709719 2.878537 3.200267 5.723504 2.896297 17 H 5.547462 3.492454 3.956610 6.499529 3.170421 18 C 4.709739 3.200277 2.878567 5.723526 3.489185 19 H 5.547498 3.956636 3.492502 6.499571 4.092032 20 C 3.863291 3.025466 2.315643 4.879103 3.705253 21 H 4.285130 3.766500 2.719207 5.194453 4.480029 22 C 3.863245 2.315594 3.025434 4.879055 2.527780 23 H 4.285053 2.719135 3.766450 5.194370 2.630902 6 7 8 9 10 6 H 0.000000 7 H 3.937474 0.000000 8 O 3.241707 2.073836 0.000000 9 O 2.081975 2.073836 2.295850 0.000000 10 C 3.507541 3.093271 3.617122 3.083211 0.000000 11 C 4.061183 3.093283 3.083233 3.617129 1.558177 12 H 3.526106 2.350389 3.423676 2.507409 1.095546 13 H 4.447349 3.936886 4.672023 4.072392 1.098887 14 H 4.335855 2.350435 2.507507 3.423744 2.211003 15 H 5.091223 3.936940 4.072435 4.672038 2.183152 16 C 3.489180 4.900967 3.987394 4.373941 2.920378 17 H 4.092011 5.836608 4.656105 5.233857 4.007648 18 C 2.896331 4.900984 4.373954 3.987422 2.516955 19 H 3.170481 5.836637 5.233884 4.656152 3.490451 20 C 2.527820 3.924122 3.929599 3.029228 1.515120 21 H 2.630968 4.367440 4.623152 3.185619 2.214522 22 C 3.705227 3.924081 3.029181 3.929558 2.558896 23 H 4.479989 4.367370 3.185536 4.623088 3.538737 11 12 13 14 15 11 C 0.000000 12 H 2.211005 0.000000 13 H 2.183152 1.748734 0.000000 14 H 1.095547 2.367072 2.909278 0.000000 15 H 1.098887 2.909327 2.283823 1.748732 0.000000 16 C 2.516945 3.843522 3.485486 3.382391 2.988830 17 H 3.490443 4.925036 4.523985 4.285449 3.844722 18 C 2.920364 3.382374 2.988888 3.843549 3.485408 19 H 4.007633 4.285435 3.844775 4.925068 4.523894 20 C 2.558894 2.145582 2.124794 3.326194 3.278301 21 H 3.538739 2.487415 2.574135 4.214381 4.218120 22 C 1.515120 3.326150 3.278350 2.145593 2.124786 23 H 2.214523 4.214328 4.218169 2.487410 2.574153 16 17 18 19 20 16 C 0.000000 17 H 1.088299 0.000000 18 C 1.407755 2.165176 0.000000 19 H 2.165176 2.488781 1.088299 0.000000 20 C 2.400942 3.379520 1.386604 2.151541 0.000000 21 H 3.386191 4.273637 2.140842 2.468872 1.089070 22 C 1.386604 2.151542 2.400939 3.379520 2.729057 23 H 2.140843 2.468876 3.386189 4.273639 3.811762 21 22 23 21 H 0.000000 22 C 3.811762 0.000000 23 H 4.889401 1.089070 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.404157 0.000017 0.418621 2 6 0 0.758508 -0.694632 -0.970954 3 6 0 0.758507 0.694587 -0.970995 4 1 0 3.487547 0.000014 0.240092 5 1 0 0.506236 -1.344654 -1.792137 6 1 0 0.506228 1.344564 -1.792212 7 1 0 2.200129 0.000044 1.498178 8 8 0 1.815863 -1.147925 -0.185658 9 8 0 1.815855 1.147926 -0.185716 10 6 0 -0.792313 0.779131 1.416669 11 6 0 -0.792325 -0.779046 1.416719 12 1 0 0.181099 1.183582 1.715179 13 1 0 -1.507494 1.141984 2.167939 14 1 0 0.181061 -1.183490 1.715329 15 1 0 -1.507564 -1.141840 2.167962 16 6 0 -2.109629 -0.703914 -0.726661 17 1 0 -2.649282 -1.244455 -1.501894 18 6 0 -2.109660 0.703840 -0.726690 19 1 0 -2.649345 1.244326 -1.501938 20 6 0 -1.194070 1.364530 0.078205 21 1 0 -1.088708 2.444702 -0.012362 22 6 0 -1.194015 -1.364527 0.078269 23 1 0 -1.088607 -2.444699 -0.012244 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100714 1.0127393 0.9486771 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5330628647 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zm714\Yr 3\Spring Labs\Transition States\Exercise 2 (new)\Exo B3LYP\TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000371 -0.000039 -0.000090 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668996 A.U. after 7 cycles NFock= 7 Conv=0.94D-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 0.000002421 -0.000000179 -0.000000134 2 6 -0.000003509 -0.000001375 -0.000001349 3 6 -0.000001620 0.000001894 -0.000000785 4 1 -0.000000403 0.000000178 -0.000000203 5 1 -0.000000833 -0.000000206 0.000000085 6 1 -0.000001164 0.000000217 0.000000756 7 1 -0.000001668 0.000000010 -0.000001522 8 8 0.000002147 -0.000002423 0.000000838 9 8 0.000001127 0.000002285 -0.000000352 10 6 -0.000000057 0.000000578 0.000000737 11 6 0.000000147 0.000000053 0.000001770 12 1 0.000000754 0.000001030 0.000000457 13 1 -0.000000019 0.000000465 0.000000581 14 1 0.000000782 -0.000001060 -0.000000852 15 1 -0.000000018 -0.000000363 0.000000687 16 6 -0.000000365 -0.000000841 0.000001927 17 1 0.000000660 0.000000189 -0.000000474 18 6 0.000000828 0.000001197 0.000002233 19 1 0.000000868 -0.000000195 -0.000000694 20 6 -0.000000692 -0.000002556 0.000000029 21 1 0.000000440 -0.000000201 -0.000001836 22 6 0.000000286 0.000001235 -0.000000431 23 1 -0.000000110 0.000000067 -0.000001467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003509 RMS 0.000001157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002580 RMS 0.000000583 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03857 0.00091 0.00105 0.00219 0.00480 Eigenvalues --- 0.00516 0.01369 0.01409 0.01473 0.01492 Eigenvalues --- 0.01786 0.01988 0.02301 0.02350 0.02529 Eigenvalues --- 0.02899 0.03115 0.03309 0.03337 0.03731 Eigenvalues --- 0.04110 0.04285 0.04725 0.04989 0.05274 Eigenvalues --- 0.05289 0.05447 0.05455 0.06142 0.06463 Eigenvalues --- 0.08226 0.08331 0.08879 0.09349 0.11188 Eigenvalues --- 0.11771 0.12156 0.12719 0.15486 0.16206 Eigenvalues --- 0.16908 0.18911 0.23052 0.23914 0.25532 Eigenvalues --- 0.26021 0.27571 0.28226 0.29804 0.30385 Eigenvalues --- 0.30980 0.32067 0.33296 0.33996 0.35163 Eigenvalues --- 0.35185 0.36042 0.36145 0.38808 0.38925 Eigenvalues --- 0.40744 0.40983 0.43196 Eigenvectors required to have negative eigenvalues: R8 R11 D16 D14 D35 1 0.56553 0.56473 0.17113 -0.17103 -0.14984 D23 R5 D19 D15 D91 1 0.14983 -0.13091 0.11608 -0.11597 -0.10653 RFO step: Lambda0=2.340004232D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005973 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R2 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R3 2.69179 0.00000 0.00000 0.00001 0.00001 2.69180 R4 2.69179 0.00000 0.00000 0.00000 0.00000 2.69180 R5 2.62524 0.00000 0.00000 0.00000 0.00000 2.62525 R6 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R7 2.63219 0.00000 0.00000 0.00001 0.00001 2.63220 R8 4.37584 0.00000 0.00000 0.00004 0.00004 4.37588 R9 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R10 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R11 4.37593 0.00000 0.00000 -0.00004 -0.00004 4.37589 R12 4.44159 0.00000 0.00000 -0.00039 -0.00039 4.44120 R13 4.44168 0.00000 0.00000 -0.00049 -0.00049 4.44119 R14 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R15 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R16 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R17 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R18 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R19 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R20 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R21 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R22 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R23 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R24 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R25 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62030 R26 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R27 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 A1 1.92091 0.00000 0.00000 0.00001 0.00001 1.92092 A2 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A3 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A4 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A5 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A6 1.87432 0.00000 0.00000 -0.00001 -0.00001 1.87432 A7 2.21852 0.00000 0.00000 0.00001 0.00001 2.21853 A8 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A9 1.86430 0.00000 0.00000 -0.00001 -0.00001 1.86430 A10 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A11 1.54417 0.00000 0.00000 -0.00003 -0.00003 1.54414 A12 1.86552 0.00000 0.00000 0.00004 0.00004 1.86556 A13 2.21853 0.00000 0.00000 0.00000 0.00000 2.21853 A14 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A15 1.86429 0.00000 0.00000 0.00000 0.00000 1.86429 A16 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A17 1.54417 0.00000 0.00000 -0.00002 -0.00002 1.54414 A18 1.86552 0.00000 0.00000 0.00004 0.00004 1.86556 A19 1.82374 0.00000 0.00000 0.00021 0.00021 1.82395 A20 1.82378 0.00000 0.00000 0.00017 0.00017 1.82395 A21 1.05539 0.00000 0.00000 0.00012 0.00012 1.05552 A22 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A23 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A24 1.94892 0.00000 0.00000 0.00001 0.00001 1.94892 A25 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A26 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A27 1.84428 0.00000 0.00000 0.00000 0.00000 1.84427 A28 1.91099 0.00000 0.00000 0.00001 0.00001 1.91100 A29 1.87947 0.00000 0.00000 -0.00001 -0.00001 1.87946 A30 1.94891 0.00000 0.00000 0.00001 0.00001 1.94892 A31 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A32 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A33 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A34 1.91101 0.00000 0.00000 -0.00001 -0.00001 1.91100 A35 1.87946 0.00000 0.00000 0.00001 0.00001 1.87947 A36 2.15579 0.00000 0.00000 -0.00010 -0.00010 2.15569 A37 2.15575 0.00000 0.00000 -0.00005 -0.00005 2.15569 A38 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09054 A39 2.09939 0.00000 0.00000 0.00000 0.00000 2.09938 A40 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A41 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09054 A42 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A43 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A44 1.63573 0.00000 0.00000 0.00004 0.00004 1.63578 A45 1.72735 0.00000 0.00000 -0.00001 -0.00001 1.72735 A46 1.73928 0.00000 0.00000 -0.00004 -0.00004 1.73925 A47 2.09878 0.00000 0.00000 -0.00001 -0.00001 2.09877 A48 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A49 2.08082 0.00000 0.00000 0.00000 0.00000 2.08082 A50 1.63578 0.00000 0.00000 0.00000 0.00000 1.63578 A51 1.72737 0.00000 0.00000 -0.00002 -0.00002 1.72735 A52 1.73926 0.00000 0.00000 -0.00002 -0.00002 1.73924 A53 2.09876 0.00000 0.00000 0.00001 0.00001 2.09877 A54 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A55 2.08082 0.00000 0.00000 0.00000 0.00000 2.08081 D1 2.59463 0.00000 0.00000 -0.00009 -0.00009 2.59453 D2 -2.59463 0.00000 0.00000 0.00010 0.00010 -2.59453 D3 -1.57636 0.00000 0.00000 -0.00008 -0.00008 -1.57645 D4 -0.48244 0.00000 0.00000 0.00011 0.00011 -0.48233 D5 0.48243 0.00000 0.00000 -0.00010 -0.00010 0.48233 D6 1.57636 0.00000 0.00000 0.00009 0.00009 1.57645 D7 -2.24063 0.00000 0.00000 -0.00024 -0.00024 -2.24087 D8 1.92750 0.00000 0.00000 -0.00026 -0.00026 1.92724 D9 -0.15810 0.00000 0.00000 -0.00025 -0.00025 -0.15835 D10 2.24062 0.00000 0.00000 0.00025 0.00025 2.24087 D11 -1.92751 0.00000 0.00000 0.00026 0.00026 -1.92724 D12 0.15810 0.00000 0.00000 0.00025 0.00025 0.15835 D13 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D14 -2.50766 0.00000 0.00000 0.00001 0.00001 -2.50765 D15 1.76583 0.00000 0.00000 -0.00003 -0.00003 1.76579 D16 2.50766 0.00000 0.00000 -0.00001 -0.00001 2.50764 D17 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D18 -2.00971 0.00000 0.00000 -0.00004 -0.00004 -2.00975 D19 -1.76583 0.00000 0.00000 0.00003 0.00003 -1.76579 D20 2.00969 0.00000 0.00000 0.00005 0.00005 2.00975 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.09875 0.00000 0.00000 0.00015 0.00015 0.09890 D23 2.69562 0.00000 0.00000 0.00015 0.00015 2.69577 D24 -1.91016 0.00000 0.00000 0.00014 0.00014 -1.91003 D25 -1.13274 0.00000 0.00000 0.00000 0.00000 -1.13274 D26 0.98651 0.00000 0.00000 0.00000 0.00000 0.98651 D27 3.11377 0.00000 0.00000 -0.00001 -0.00001 3.11376 D28 2.90771 0.00000 0.00000 0.00000 0.00000 2.90771 D29 -1.25622 0.00000 0.00000 0.00000 0.00000 -1.25622 D30 0.87104 0.00000 0.00000 -0.00001 -0.00001 0.87102 D31 0.90153 0.00000 0.00000 0.00001 0.00001 0.90154 D32 3.02078 0.00000 0.00000 0.00001 0.00001 3.02079 D33 -1.13514 0.00000 0.00000 0.00000 0.00000 -1.13514 D34 -0.09874 0.00000 0.00000 -0.00016 -0.00016 -0.09890 D35 -2.69562 0.00000 0.00000 -0.00015 -0.00015 -2.69577 D36 1.91016 0.00000 0.00000 -0.00014 -0.00014 1.91003 D37 1.13276 0.00000 0.00000 -0.00001 -0.00001 1.13274 D38 -0.98650 0.00000 0.00000 -0.00002 -0.00002 -0.98651 D39 -3.11376 0.00000 0.00000 0.00000 0.00000 -3.11376 D40 -2.90769 0.00000 0.00000 -0.00002 -0.00002 -2.90771 D41 1.25624 0.00000 0.00000 -0.00002 -0.00002 1.25622 D42 -0.87102 0.00000 0.00000 0.00000 0.00000 -0.87103 D43 -0.90151 0.00000 0.00000 -0.00003 -0.00003 -0.90154 D44 -3.02076 0.00000 0.00000 -0.00004 -0.00004 -3.02079 D45 1.13516 0.00000 0.00000 -0.00002 -0.00002 1.13514 D46 1.26769 0.00000 0.00000 0.00007 0.00007 1.26776 D47 -0.45438 0.00000 0.00000 -0.00004 -0.00004 -0.45442 D48 -1.26758 0.00000 0.00000 -0.00017 -0.00017 -1.26776 D49 0.45442 0.00000 0.00000 0.00000 0.00000 0.45442 D50 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D51 2.03408 0.00000 0.00000 -0.00007 -0.00007 2.03401 D52 -2.15992 0.00000 0.00000 -0.00007 -0.00007 -2.15999 D53 -2.03394 0.00000 0.00000 -0.00008 -0.00008 -2.03401 D54 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D55 2.08925 0.00000 0.00000 -0.00007 -0.00007 2.08918 D56 2.16006 0.00000 0.00000 -0.00006 -0.00006 2.15999 D57 -2.08912 0.00000 0.00000 -0.00006 -0.00006 -2.08918 D58 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D59 0.42025 0.00000 0.00000 0.00006 0.00006 0.42031 D60 2.49217 0.00000 0.00000 0.00005 0.00005 2.49223 D61 -1.77130 0.00000 0.00000 0.00005 0.00005 -1.77125 D62 -1.22222 0.00000 0.00000 0.00003 0.00003 -1.22219 D63 0.56916 0.00000 0.00000 0.00005 0.00005 0.56921 D64 -3.01206 0.00000 0.00000 0.00006 0.00006 -3.01201 D65 0.95859 0.00000 0.00000 0.00005 0.00005 0.95864 D66 2.74998 0.00000 0.00000 0.00006 0.00006 2.75004 D67 -0.83125 0.00000 0.00000 0.00007 0.00007 -0.83118 D68 2.95577 0.00000 0.00000 0.00004 0.00004 2.95582 D69 -1.53603 0.00000 0.00000 0.00006 0.00006 -1.53597 D70 1.16593 0.00000 0.00000 0.00007 0.00007 1.16600 D71 -0.42035 0.00000 0.00000 0.00004 0.00004 -0.42031 D72 -2.49227 0.00000 0.00000 0.00004 0.00004 -2.49223 D73 1.77121 0.00000 0.00000 0.00004 0.00004 1.77125 D74 1.22217 0.00000 0.00000 0.00002 0.00002 1.22219 D75 -0.56925 0.00000 0.00000 0.00004 0.00004 -0.56921 D76 3.01200 0.00000 0.00000 0.00000 0.00000 3.01201 D77 -0.95865 0.00000 0.00000 0.00002 0.00002 -0.95863 D78 -2.75007 0.00000 0.00000 0.00003 0.00003 -2.75004 D79 0.83118 0.00000 0.00000 0.00000 0.00000 0.83118 D80 -2.95583 0.00000 0.00000 0.00002 0.00002 -2.95581 D81 1.53593 0.00000 0.00000 0.00003 0.00003 1.53597 D82 -1.16600 0.00000 0.00000 0.00000 0.00000 -1.16600 D83 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D84 -2.90006 0.00000 0.00000 0.00004 0.00004 -2.90002 D85 2.90008 0.00000 0.00000 -0.00005 -0.00005 2.90003 D86 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D87 1.75998 0.00000 0.00000 -0.00004 -0.00004 1.75994 D88 -2.78344 0.00000 0.00000 -0.00005 -0.00005 -2.78349 D89 -0.09753 0.00000 0.00000 -0.00001 -0.00001 -0.09754 D90 -1.13883 0.00000 0.00000 0.00000 0.00000 -1.13883 D91 0.60093 0.00000 0.00000 0.00000 0.00000 0.60093 D92 -2.99634 0.00000 0.00000 0.00003 0.00003 -2.99630 D93 1.13879 0.00000 0.00000 0.00003 0.00003 1.13882 D94 -0.60091 0.00000 0.00000 -0.00002 -0.00002 -0.60093 D95 2.99633 0.00000 0.00000 -0.00003 -0.00003 2.99630 D96 -1.76002 0.00000 0.00000 0.00008 0.00008 -1.75994 D97 2.78346 0.00000 0.00000 0.00003 0.00003 2.78349 D98 0.09752 0.00000 0.00000 0.00002 0.00002 0.09754 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000493 0.001800 YES RMS Displacement 0.000060 0.001200 YES Predicted change in Energy=-1.008720D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.098 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0987 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4244 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4244 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3892 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0773 -DE/DX = 0.0 ! ! R7 R(2,8) 1.3929 -DE/DX = 0.0 ! ! R8 R(2,22) 2.3156 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0773 -DE/DX = 0.0 ! ! R10 R(3,9) 1.3929 -DE/DX = 0.0 ! ! R11 R(3,20) 2.3156 -DE/DX = 0.0 ! ! R12 R(7,12) 2.3504 -DE/DX = 0.0 ! ! R13 R(7,14) 2.3504 -DE/DX = 0.0 ! ! R14 R(10,11) 1.5582 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0955 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0989 -DE/DX = 0.0 ! ! R17 R(10,20) 1.5151 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0955 -DE/DX = 0.0 ! ! R19 R(11,15) 1.0989 -DE/DX = 0.0 ! ! R20 R(11,22) 1.5151 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0883 -DE/DX = 0.0 ! ! R22 R(16,18) 1.4078 -DE/DX = 0.0 ! ! R23 R(16,22) 1.3866 -DE/DX = 0.0 ! ! R24 R(18,19) 1.0883 -DE/DX = 0.0 ! ! R25 R(18,20) 1.3866 -DE/DX = 0.0 ! ! R26 R(20,21) 1.0891 -DE/DX = 0.0 ! ! R27 R(22,23) 1.0891 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.0598 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.7872 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.7873 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.8871 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.887 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.3909 -DE/DX = 0.0 ! ! A7 A(3,2,5) 127.1119 -DE/DX = 0.0 ! ! A8 A(3,2,8) 108.9928 -DE/DX = 0.0 ! ! A9 A(3,2,22) 106.8167 -DE/DX = 0.0 ! ! A10 A(5,2,8) 114.278 -DE/DX = 0.0 ! ! A11 A(5,2,22) 88.4745 -DE/DX = 0.0 ! ! A12 A(8,2,22) 106.8865 -DE/DX = 0.0 ! ! A13 A(2,3,6) 127.1123 -DE/DX = 0.0 ! ! A14 A(2,3,9) 108.9926 -DE/DX = 0.0 ! ! A15 A(2,3,20) 106.816 -DE/DX = 0.0 ! ! A16 A(6,3,9) 114.2783 -DE/DX = 0.0 ! ! A17 A(6,3,20) 88.4743 -DE/DX = 0.0 ! ! A18 A(9,3,20) 106.8866 -DE/DX = 0.0 ! ! A19 A(1,7,12) 104.4927 -DE/DX = 0.0 ! ! A20 A(1,7,14) 104.4948 -DE/DX = 0.0 ! ! A21 A(12,7,14) 60.4695 -DE/DX = 0.0 ! ! A22 A(1,8,2) 106.8831 -DE/DX = 0.0 ! ! A23 A(1,9,3) 106.8831 -DE/DX = 0.0 ! ! A24 A(11,10,12) 111.6648 -DE/DX = 0.0 ! ! A25 A(11,10,13) 109.2793 -DE/DX = 0.0 ! ! A26 A(11,10,20) 112.7305 -DE/DX = 0.0 ! ! A27 A(12,10,13) 105.6692 -DE/DX = 0.0 ! ! A28 A(12,10,20) 109.4917 -DE/DX = 0.0 ! ! A29 A(13,10,20) 107.6858 -DE/DX = 0.0 ! ! A30 A(10,11,14) 111.6646 -DE/DX = 0.0 ! ! A31 A(10,11,15) 109.2793 -DE/DX = 0.0 ! ! A32 A(10,11,22) 112.7306 -DE/DX = 0.0 ! ! A33 A(14,11,15) 105.6691 -DE/DX = 0.0 ! ! A34 A(14,11,22) 109.4926 -DE/DX = 0.0 ! ! A35 A(15,11,22) 107.6852 -DE/DX = 0.0 ! ! A36 A(7,12,10) 123.5179 -DE/DX = 0.0 ! ! A37 A(7,14,11) 123.5153 -DE/DX = 0.0 ! ! A38 A(17,16,18) 119.7792 -DE/DX = 0.0 ! ! A39 A(17,16,22) 120.286 -DE/DX = 0.0 ! ! A40 A(18,16,22) 118.4539 -DE/DX = 0.0 ! ! A41 A(16,18,19) 119.7792 -DE/DX = 0.0 ! ! A42 A(16,18,20) 118.4541 -DE/DX = 0.0 ! ! A43 A(19,18,20) 120.2859 -DE/DX = 0.0 ! ! A44 A(3,20,10) 93.7206 -DE/DX = 0.0 ! ! A45 A(3,20,18) 98.9701 -DE/DX = 0.0 ! ! A46 A(3,20,21) 99.6537 -DE/DX = 0.0 ! ! A47 A(10,20,18) 120.2511 -DE/DX = 0.0 ! ! A48 A(10,20,21) 115.5326 -DE/DX = 0.0 ! ! A49 A(18,20,21) 119.2221 -DE/DX = 0.0 ! ! A50 A(2,22,11) 93.723 -DE/DX = 0.0 ! ! A51 A(2,22,16) 98.9708 -DE/DX = 0.0 ! ! A52 A(2,22,23) 99.652 -DE/DX = 0.0 ! ! A53 A(11,22,16) 120.2504 -DE/DX = 0.0 ! ! A54 A(11,22,23) 115.5327 -DE/DX = 0.0 ! ! A55 A(16,22,23) 119.2222 -DE/DX = 0.0 ! ! D1 D(4,1,7,12) 148.6611 -DE/DX = 0.0 ! ! D2 D(4,1,7,14) -148.6615 -DE/DX = 0.0 ! ! D3 D(8,1,7,12) -90.3189 -DE/DX = 0.0 ! ! D4 D(8,1,7,14) -27.6416 -DE/DX = 0.0 ! ! D5 D(9,1,7,12) 27.6411 -DE/DX = 0.0 ! ! D6 D(9,1,7,14) 90.3185 -DE/DX = 0.0 ! ! D7 D(4,1,8,2) -128.3787 -DE/DX = 0.0 ! ! D8 D(7,1,8,2) 110.4376 -DE/DX = 0.0 ! ! D9 D(9,1,8,2) -9.0587 -DE/DX = 0.0 ! ! D10 D(4,1,9,3) 128.3783 -DE/DX = 0.0 ! ! D11 D(7,1,9,3) -110.4379 -DE/DX = 0.0 ! ! D12 D(8,1,9,3) 9.0584 -DE/DX = 0.0 ! ! D13 D(5,2,3,6) 0.0004 -DE/DX = 0.0 ! ! D14 D(5,2,3,9) -143.6782 -DE/DX = 0.0 ! ! D15 D(5,2,3,20) 101.1745 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 143.6781 -DE/DX = 0.0 ! ! D17 D(8,2,3,9) -0.0005 -DE/DX = 0.0 ! ! D18 D(8,2,3,20) -115.1478 -DE/DX = 0.0 ! ! D19 D(22,2,3,6) -101.1743 -DE/DX = 0.0 ! ! D20 D(22,2,3,9) 115.147 -DE/DX = 0.0 ! ! D21 D(22,2,3,20) -0.0002 -DE/DX = 0.0 ! ! D22 D(3,2,8,1) 5.6581 -DE/DX = 0.0 ! ! D23 D(5,2,8,1) 154.4476 -DE/DX = 0.0 ! ! D24 D(22,2,8,1) -109.4443 -DE/DX = 0.0 ! ! D25 D(3,2,22,11) -64.9012 -DE/DX = 0.0 ! ! D26 D(3,2,22,16) 56.523 -DE/DX = 0.0 ! ! D27 D(3,2,22,23) 178.406 -DE/DX = 0.0 ! ! D28 D(5,2,22,11) 166.5996 -DE/DX = 0.0 ! ! D29 D(5,2,22,16) -71.9763 -DE/DX = 0.0 ! ! D30 D(5,2,22,23) 49.9068 -DE/DX = 0.0 ! ! D31 D(8,2,22,11) 51.6539 -DE/DX = 0.0 ! ! D32 D(8,2,22,16) 173.078 -DE/DX = 0.0 ! ! D33 D(8,2,22,23) -65.039 -DE/DX = 0.0 ! ! D34 D(2,3,9,1) -5.6573 -DE/DX = 0.0 ! ! D35 D(6,3,9,1) -154.4477 -DE/DX = 0.0 ! ! D36 D(20,3,9,1) 109.4444 -DE/DX = 0.0 ! ! D37 D(2,3,20,10) 64.9022 -DE/DX = 0.0 ! ! D38 D(2,3,20,18) -56.5221 -DE/DX = 0.0 ! ! D39 D(2,3,20,21) -178.4054 -DE/DX = 0.0 ! ! D40 D(6,3,20,10) -166.5984 -DE/DX = 0.0 ! ! D41 D(6,3,20,18) 71.9773 -DE/DX = 0.0 ! ! D42 D(6,3,20,21) -49.906 -DE/DX = 0.0 ! ! D43 D(9,3,20,10) -51.6524 -DE/DX = 0.0 ! ! D44 D(9,3,20,18) -173.0767 -DE/DX = 0.0 ! ! D45 D(9,3,20,21) 65.04 -DE/DX = 0.0 ! ! D46 D(1,7,12,10) 72.6332 -DE/DX = 0.0 ! ! D47 D(14,7,12,10) -26.0338 -DE/DX = 0.0 ! ! D48 D(1,7,14,11) -72.6272 -DE/DX = 0.0 ! ! D49 D(12,7,14,11) 26.0362 -DE/DX = 0.0 ! ! D50 D(12,10,11,14) 0.0043 -DE/DX = 0.0 ! ! D51 D(12,10,11,15) 116.5443 -DE/DX = 0.0 ! ! D52 D(12,10,11,22) -123.7546 -DE/DX = 0.0 ! ! D53 D(13,10,11,14) -116.536 -DE/DX = 0.0 ! ! D54 D(13,10,11,15) 0.004 -DE/DX = 0.0 ! ! D55 D(13,10,11,22) 119.7051 -DE/DX = 0.0 ! ! D56 D(20,10,11,14) 123.7621 -DE/DX = 0.0 ! ! D57 D(20,10,11,15) -119.6979 -DE/DX = 0.0 ! ! D58 D(20,10,11,22) 0.0033 -DE/DX = 0.0 ! ! D59 D(11,10,12,7) 24.0788 -DE/DX = 0.0 ! ! D60 D(13,10,12,7) 142.791 -DE/DX = 0.0 ! ! D61 D(20,10,12,7) -101.4878 -DE/DX = 0.0 ! ! D62 D(11,10,20,3) -70.0282 -DE/DX = 0.0 ! ! D63 D(11,10,20,18) 32.6106 -DE/DX = 0.0 ! ! D64 D(11,10,20,21) -172.5786 -DE/DX = 0.0 ! ! D65 D(12,10,20,3) 54.9232 -DE/DX = 0.0 ! ! D66 D(12,10,20,18) 157.5621 -DE/DX = 0.0 ! ! D67 D(12,10,20,21) -47.6271 -DE/DX = 0.0 ! ! D68 D(13,10,20,3) 169.3532 -DE/DX = 0.0 ! ! D69 D(13,10,20,18) -88.0079 -DE/DX = 0.0 ! ! D70 D(13,10,20,21) 66.8029 -DE/DX = 0.0 ! ! D71 D(10,11,14,7) -24.0845 -DE/DX = 0.0 ! ! D72 D(15,11,14,7) -142.7965 -DE/DX = 0.0 ! ! D73 D(22,11,14,7) 101.4827 -DE/DX = 0.0 ! ! D74 D(10,11,22,2) 70.0253 -DE/DX = 0.0 ! ! D75 D(10,11,22,16) -32.6157 -DE/DX = 0.0 ! ! D76 D(10,11,22,23) 172.575 -DE/DX = 0.0 ! ! D77 D(14,11,22,2) -54.9266 -DE/DX = 0.0 ! ! D78 D(14,11,22,16) -157.5676 -DE/DX = 0.0 ! ! D79 D(14,11,22,23) 47.6231 -DE/DX = 0.0 ! ! D80 D(15,11,22,2) -169.3565 -DE/DX = 0.0 ! ! D81 D(15,11,22,16) 88.0025 -DE/DX = 0.0 ! ! D82 D(15,11,22,23) -66.8069 -DE/DX = 0.0 ! ! D83 D(17,16,18,19) 0.0007 -DE/DX = 0.0 ! ! D84 D(17,16,18,20) -166.1614 -DE/DX = 0.0 ! ! D85 D(22,16,18,19) 166.1625 -DE/DX = 0.0 ! ! D86 D(22,16,18,20) 0.0004 -DE/DX = 0.0 ! ! D87 D(17,16,22,2) 100.8393 -DE/DX = 0.0 ! ! D88 D(17,16,22,11) -159.4796 -DE/DX = 0.0 ! ! D89 D(17,16,22,23) -5.588 -DE/DX = 0.0 ! ! D90 D(18,16,22,2) -65.2502 -DE/DX = 0.0 ! ! D91 D(18,16,22,11) 34.4309 -DE/DX = 0.0 ! ! D92 D(18,16,22,23) -171.6774 -DE/DX = 0.0 ! ! D93 D(16,18,20,3) 65.2481 -DE/DX = 0.0 ! ! D94 D(16,18,20,10) -34.4299 -DE/DX = 0.0 ! ! D95 D(16,18,20,21) 171.677 -DE/DX = 0.0 ! ! D96 D(19,18,20,3) -100.8416 -DE/DX = 0.0 ! ! D97 D(19,18,20,10) 159.4804 -DE/DX = 0.0 ! ! D98 D(19,18,20,21) 5.5872 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.424992 0.046587 -0.024156 2 6 0 -2.116686 -0.647481 -1.357595 3 6 0 -2.116494 0.741738 -1.357277 4 1 0 0.651757 0.046489 -0.239138 5 1 0 -2.396613 -1.297253 -2.169967 6 1 0 -2.396246 1.391965 -2.169346 7 1 0 -0.592480 0.046356 1.061669 8 8 0 -1.033501 -1.101119 -0.608539 9 8 0 -1.033189 1.194732 -0.608002 10 6 0 -3.585859 0.825857 1.081375 11 6 0 -3.586088 -0.732320 1.081022 12 1 0 -2.602872 1.230102 1.346977 13 1 0 -4.275234 1.188606 1.856441 14 1 0 -2.603237 -1.136970 1.346515 15 1 0 -4.275623 -1.095217 1.855876 16 6 0 -4.974949 -0.656450 -1.016672 17 1 0 -5.540527 -1.196716 -1.773395 18 6 0 -4.974783 0.751304 -1.016336 19 1 0 -5.540243 1.292065 -1.772793 20 6 0 -4.032465 1.411662 -0.242620 21 1 0 -3.930068 2.491844 -0.336411 22 6 0 -4.032791 -1.317395 -0.243264 23 1 0 -3.930648 -2.397557 -0.337561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263099 0.000000 3 C 2.263101 1.389219 0.000000 4 H 1.098001 3.065423 3.065423 0.000000 5 H 3.209003 1.077271 2.212785 3.850494 0.000000 6 H 3.209007 2.212789 1.077271 3.850498 2.689218 7 H 1.098667 2.942355 2.942359 1.800063 3.937469 8 O 1.424434 1.392897 2.264863 2.072089 2.081971 9 O 1.424435 2.264862 1.392899 2.072092 3.241704 10 C 3.438101 3.205896 2.848356 4.506502 4.061173 11 C 3.438115 2.848366 3.205909 4.506516 3.507553 12 H 2.832644 3.328123 2.790708 3.809109 4.335777 13 H 4.434548 4.284923 3.897157 5.474589 5.091235 14 H 2.832719 2.790796 3.328206 3.809181 3.526192 15 H 4.434590 3.897162 4.284926 5.474637 4.447348 16 C 4.709719 2.878537 3.200267 5.723504 2.896297 17 H 5.547462 3.492454 3.956610 6.499529 3.170421 18 C 4.709739 3.200277 2.878567 5.723526 3.489185 19 H 5.547498 3.956636 3.492502 6.499571 4.092032 20 C 3.863291 3.025466 2.315643 4.879103 3.705253 21 H 4.285130 3.766500 2.719207 5.194453 4.480029 22 C 3.863245 2.315594 3.025434 4.879055 2.527780 23 H 4.285053 2.719135 3.766450 5.194370 2.630902 6 7 8 9 10 6 H 0.000000 7 H 3.937474 0.000000 8 O 3.241707 2.073836 0.000000 9 O 2.081975 2.073836 2.295850 0.000000 10 C 3.507541 3.093271 3.617122 3.083211 0.000000 11 C 4.061183 3.093283 3.083233 3.617129 1.558177 12 H 3.526106 2.350389 3.423676 2.507409 1.095546 13 H 4.447349 3.936886 4.672023 4.072392 1.098887 14 H 4.335855 2.350435 2.507507 3.423744 2.211003 15 H 5.091223 3.936940 4.072435 4.672038 2.183152 16 C 3.489180 4.900967 3.987394 4.373941 2.920378 17 H 4.092011 5.836608 4.656105 5.233857 4.007648 18 C 2.896331 4.900984 4.373954 3.987422 2.516955 19 H 3.170481 5.836637 5.233884 4.656152 3.490451 20 C 2.527820 3.924122 3.929599 3.029228 1.515120 21 H 2.630968 4.367440 4.623152 3.185619 2.214522 22 C 3.705227 3.924081 3.029181 3.929558 2.558896 23 H 4.479989 4.367370 3.185536 4.623088 3.538737 11 12 13 14 15 11 C 0.000000 12 H 2.211005 0.000000 13 H 2.183152 1.748734 0.000000 14 H 1.095547 2.367072 2.909278 0.000000 15 H 1.098887 2.909327 2.283823 1.748732 0.000000 16 C 2.516945 3.843522 3.485486 3.382391 2.988830 17 H 3.490443 4.925036 4.523985 4.285449 3.844722 18 C 2.920364 3.382374 2.988888 3.843549 3.485408 19 H 4.007633 4.285435 3.844775 4.925068 4.523894 20 C 2.558894 2.145582 2.124794 3.326194 3.278301 21 H 3.538739 2.487415 2.574135 4.214381 4.218120 22 C 1.515120 3.326150 3.278350 2.145593 2.124786 23 H 2.214523 4.214328 4.218169 2.487410 2.574153 16 17 18 19 20 16 C 0.000000 17 H 1.088299 0.000000 18 C 1.407755 2.165176 0.000000 19 H 2.165176 2.488781 1.088299 0.000000 20 C 2.400942 3.379520 1.386604 2.151541 0.000000 21 H 3.386191 4.273637 2.140842 2.468872 1.089070 22 C 1.386604 2.151542 2.400939 3.379520 2.729057 23 H 2.140843 2.468876 3.386189 4.273639 3.811762 21 22 23 21 H 0.000000 22 C 3.811762 0.000000 23 H 4.889401 1.089070 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.404157 0.000017 0.418621 2 6 0 0.758508 -0.694632 -0.970954 3 6 0 0.758507 0.694587 -0.970995 4 1 0 3.487547 0.000014 0.240092 5 1 0 0.506236 -1.344654 -1.792137 6 1 0 0.506228 1.344564 -1.792212 7 1 0 2.200129 0.000044 1.498178 8 8 0 1.815863 -1.147925 -0.185658 9 8 0 1.815855 1.147926 -0.185716 10 6 0 -0.792313 0.779131 1.416669 11 6 0 -0.792325 -0.779046 1.416719 12 1 0 0.181099 1.183582 1.715179 13 1 0 -1.507494 1.141984 2.167939 14 1 0 0.181061 -1.183490 1.715329 15 1 0 -1.507564 -1.141840 2.167962 16 6 0 -2.109629 -0.703914 -0.726661 17 1 0 -2.649282 -1.244455 -1.501894 18 6 0 -2.109660 0.703840 -0.726690 19 1 0 -2.649345 1.244326 -1.501938 20 6 0 -1.194070 1.364530 0.078205 21 1 0 -1.088708 2.444702 -0.012362 22 6 0 -1.194015 -1.364527 0.078269 23 1 0 -1.088607 -2.444699 -0.012244 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100714 1.0127393 0.9486771 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22887 0.23612 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50830 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61336 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81070 0.82848 Alpha virt. eigenvalues -- 0.84209 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89805 0.91384 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00794 1.01439 1.02296 Alpha virt. eigenvalues -- 1.02724 1.09208 1.09920 1.11415 1.14921 Alpha virt. eigenvalues -- 1.15186 1.18945 1.20405 1.25127 1.26440 Alpha virt. eigenvalues -- 1.36727 1.37044 1.39833 1.42708 1.43216 Alpha virt. eigenvalues -- 1.43859 1.47574 1.49204 1.52643 1.58528 Alpha virt. eigenvalues -- 1.63998 1.66109 1.72044 1.72342 1.75846 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93561 1.95825 1.97652 1.97837 Alpha virt. eigenvalues -- 1.98102 2.00054 2.01937 2.04158 2.08889 Alpha virt. eigenvalues -- 2.12024 2.14082 2.16022 2.23011 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27988 2.29194 2.30960 2.31854 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43437 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52227 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76593 2.80389 2.86686 2.87994 2.94457 Alpha virt. eigenvalues -- 3.10577 3.13119 4.00624 4.10577 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36206 4.37018 4.44857 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S 0.00000 0.00002 0.99303 0.00001 0.00000 2 2S 0.00003 0.00035 0.04864 -0.00058 0.00000 3 2PX -0.00001 -0.00016 -0.00077 -0.00008 0.00000 4 2PY 0.00042 -0.00003 0.00000 0.00000 -0.00008 5 2PZ -0.00002 -0.00021 -0.00067 -0.00010 0.00000 6 3S -0.00023 -0.00285 -0.01350 0.00274 0.00000 7 3PX 0.00003 0.00042 0.00060 -0.00136 0.00000 8 3PY -0.00113 0.00009 0.00000 0.00000 -0.00025 9 3PZ 0.00005 0.00058 -0.00001 -0.00099 0.00000 10 4XX 0.00001 0.00008 -0.00875 0.00007 0.00000 11 4YY 0.00003 0.00039 -0.00875 0.00003 0.00000 12 4ZZ 0.00001 0.00010 -0.00878 0.00002 0.00000 13 4XY -0.00013 0.00001 0.00000 0.00000 -0.00002 14 4XZ 0.00001 0.00009 0.00006 0.00025 0.00000 15 4YZ -0.00017 0.00001 0.00000 0.00000 -0.00003 16 2 C 1S -0.00001 0.00000 -0.00012 0.70265 -0.70176 17 2S -0.00015 0.00027 -0.00038 0.03463 -0.03557 18 2PX -0.00020 0.00017 0.00006 0.00041 -0.00036 19 2PY 0.00008 -0.00013 -0.00014 -0.00024 -0.00010 20 2PZ -0.00016 0.00014 0.00002 0.00060 -0.00067 21 3S 0.00166 -0.00153 0.00089 -0.00718 0.01899 22 3PX 0.00097 -0.00053 0.00066 0.00005 0.00024 23 3PY -0.00037 0.00052 0.00057 0.00047 0.00480 24 3PZ 0.00089 -0.00038 0.00080 -0.00080 0.00264 25 4XX -0.00010 0.00007 0.00007 -0.00640 0.00611 26 4YY -0.00015 0.00001 -0.00003 -0.00645 0.00589 27 4ZZ -0.00006 0.00002 -0.00003 -0.00635 0.00604 28 4XY 0.00003 -0.00007 0.00004 -0.00009 -0.00002 29 4XZ -0.00006 0.00004 0.00018 0.00019 -0.00019 30 4YZ 0.00002 -0.00007 0.00000 0.00007 -0.00001 31 3 C 1S 0.00001 0.00000 -0.00012 0.70142 0.70299 32 2S 0.00019 0.00024 -0.00038 0.03457 0.03563 33 2PX 0.00023 0.00014 0.00006 0.00041 0.00036 34 2PY 0.00010 0.00011 0.00014 0.00024 -0.00010 35 2PZ 0.00018 0.00011 0.00002 0.00060 0.00067 36 3S -0.00188 -0.00124 0.00089 -0.00714 -0.01900 37 3PX -0.00104 -0.00037 0.00066 0.00005 -0.00024 38 3PY -0.00045 -0.00046 -0.00057 -0.00048 0.00480 39 3PZ -0.00094 -0.00024 0.00080 -0.00080 -0.00265 40 4XX 0.00011 0.00005 0.00007 -0.00638 -0.00612 41 4YY 0.00015 -0.00002 -0.00003 -0.00644 -0.00590 42 4ZZ 0.00007 0.00001 -0.00003 -0.00634 -0.00605 43 4XY 0.00004 0.00007 -0.00004 0.00009 -0.00002 44 4XZ 0.00006 0.00003 0.00018 0.00019 0.00019 45 4YZ 0.00003 0.00006 0.00000 -0.00007 -0.00001 46 4 H 1S 0.00001 0.00018 -0.00018 -0.00007 0.00000 47 2S 0.00001 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0.01769 14 4XZ 0.00681 15 4YZ 0.01936 16 2 C 1S 1.99219 17 2S 0.70394 18 2PX 0.59317 19 2PY 0.75709 20 2PZ 0.65429 21 3S 0.49498 22 3PX 0.25386 23 3PY 0.17399 24 3PZ 0.26762 25 4XX -0.00743 26 4YY 0.00527 27 4ZZ -0.00003 28 4XY 0.01112 29 4XZ 0.01091 30 4YZ 0.01425 31 3 C 1S 1.99219 32 2S 0.70394 33 2PX 0.59317 34 2PY 0.75709 35 2PZ 0.65430 36 3S 0.49498 37 3PX 0.25387 38 3PY 0.17399 39 3PZ 0.26762 40 4XX -0.00743 41 4YY 0.00527 42 4ZZ -0.00003 43 4XY 0.01112 44 4XZ 0.01091 45 4YZ 0.01425 46 4 H 1S 0.54013 47 2S 0.30934 48 5 H 1S 0.52970 49 2S 0.30213 50 6 H 1S 0.52970 51 2S 0.30213 52 7 H 1S 0.54160 53 2S 0.31783 54 8 O 1S 1.99234 55 2S 0.89932 56 2PX 0.93696 57 2PY 0.96356 58 2PZ 1.01237 59 3S 1.00625 60 3PX 0.52121 61 3PY 0.55960 62 3PZ 0.56880 63 4XX 0.00128 64 4YY -0.00122 65 4ZZ -0.00484 66 4XY 0.00765 67 4XZ 0.00371 68 4YZ 0.00696 69 9 O 1S 1.99234 70 2S 0.89932 71 2PX 0.93697 72 2PY 0.96357 73 2PZ 1.01236 74 3S 1.00625 75 3PX 0.52121 76 3PY 0.55960 77 3PZ 0.56879 78 4XX 0.00128 79 4YY -0.00122 80 4ZZ -0.00484 81 4XY 0.00766 82 4XZ 0.00371 83 4YZ 0.00696 84 10 C 1S 1.99220 85 2S 0.68132 86 2PX 0.72499 87 2PY 0.68460 88 2PZ 0.69614 89 3S 0.58935 90 3PX 0.33284 91 3PY 0.27010 92 3PZ 0.28727 93 4XX 0.00505 94 4YY -0.00217 95 4ZZ -0.00062 96 4XY 0.00716 97 4XZ 0.00968 98 4YZ 0.00762 99 11 C 1S 1.99220 100 2S 0.68132 101 2PX 0.72499 102 2PY 0.68460 103 2PZ 0.69614 104 3S 0.58934 105 3PX 0.33283 106 3PY 0.27009 107 3PZ 0.28727 108 4XX 0.00505 109 4YY -0.00217 110 4ZZ -0.00062 111 4XY 0.00716 112 4XZ 0.00969 113 4YZ 0.00762 114 12 H 1S 0.53199 115 2S 0.32147 116 13 H 1S 0.52953 117 2S 0.32409 118 14 H 1S 0.53199 119 2S 0.32147 120 15 H 1S 0.52953 121 2S 0.32409 122 16 C 1S 1.99191 123 2S 0.70501 124 2PX 0.64895 125 2PY 0.74795 126 2PZ 0.68315 127 3S 0.50002 128 3PX 0.32196 129 3PY 0.20203 130 3PZ 0.30110 131 4XX -0.01176 132 4YY 0.00155 133 4ZZ -0.00528 134 4XY 0.00869 135 4XZ 0.00540 136 4YZ 0.00997 137 17 H 1S 0.53307 138 2S 0.35110 139 18 C 1S 1.99191 140 2S 0.70501 141 2PX 0.64895 142 2PY 0.74795 143 2PZ 0.68315 144 3S 0.50002 145 3PX 0.32197 146 3PY 0.20203 147 3PZ 0.30110 148 4XX -0.01176 149 4YY 0.00155 150 4ZZ -0.00528 151 4XY 0.00869 152 4XZ 0.00540 153 4YZ 0.00997 154 19 H 1S 0.53307 155 2S 0.35110 156 20 C 1S 1.99262 157 2S 0.70383 158 2PX 0.61236 159 2PY 0.72535 160 2PZ 0.68244 161 3S 0.59619 162 3PX 0.32768 163 3PY 0.24310 164 3PZ 0.25795 165 4XX -0.01515 166 4YY 0.01157 167 4ZZ -0.00535 168 4XY 0.00395 169 4XZ 0.00662 170 4YZ 0.00631 171 21 H 1S 0.53359 172 2S 0.34361 173 22 C 1S 1.99262 174 2S 0.70383 175 2PX 0.61236 176 2PY 0.72535 177 2PZ 0.68244 178 3S 0.59620 179 3PX 0.32767 180 3PY 0.24311 181 3PZ 0.25795 182 4XX -0.01515 183 4YY 0.01157 184 4ZZ -0.00535 185 4XY 0.00395 186 4XZ 0.00662 187 4YZ 0.00631 188 23 H 1S 0.53359 189 2S 0.34361 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.669059 -0.058175 -0.058175 0.366221 0.005649 0.005649 2 C -0.058175 4.923716 0.490224 0.003982 0.381030 -0.042179 3 C -0.058175 0.490224 4.923717 0.003982 -0.042178 0.381029 4 H 0.366221 0.003982 0.003982 0.618319 0.000081 0.000081 5 H 0.005649 0.381030 -0.042178 0.000081 0.540700 -0.000191 6 H 0.005649 -0.042179 0.381029 0.000081 -0.000191 0.540698 7 H 0.360625 0.004887 0.004887 -0.072754 -0.000394 -0.000394 8 O 0.255655 0.230646 -0.039175 -0.035475 -0.036733 0.002500 9 O 0.255653 -0.039175 0.230646 -0.035475 0.002500 -0.036732 10 C -0.000448 -0.014420 -0.004119 0.000065 0.000286 0.000461 11 C -0.000447 -0.004121 -0.014421 0.000065 0.000461 0.000286 12 H -0.000292 0.000553 -0.010510 0.000259 -0.000050 0.000522 13 H -0.000014 0.000341 0.002064 -0.000002 0.000003 -0.000059 14 H -0.000292 -0.010507 0.000553 0.000259 0.000522 -0.000050 15 H -0.000014 0.002064 0.000341 -0.000002 -0.000059 0.000003 16 C -0.000126 -0.016897 -0.022836 0.000006 -0.004214 0.002106 17 H 0.000000 0.000631 -0.000074 0.000000 0.000298 0.000020 18 C -0.000126 -0.022834 -0.016893 0.000006 0.002106 -0.004214 19 H 0.000000 -0.000074 0.000631 0.000000 0.000020 0.000298 20 C 0.000261 -0.006324 0.109655 -0.000074 0.001041 -0.018626 21 H -0.000038 0.001099 -0.008901 0.000000 -0.000034 -0.000380 22 C 0.000261 0.109659 -0.006324 -0.000074 -0.018628 0.001041 23 H -0.000038 -0.008903 0.001100 0.000000 -0.000380 -0.000034 7 8 9 10 11 12 1 C 0.360625 0.255655 0.255653 -0.000448 -0.000447 -0.000292 2 C 0.004887 0.230646 -0.039175 -0.014420 -0.004121 0.000553 3 C 0.004887 -0.039175 0.230646 -0.004119 -0.014421 -0.010510 4 H -0.072754 -0.035475 -0.035475 0.000065 0.000065 0.000259 5 H -0.000394 -0.036733 0.002500 0.000286 0.000461 -0.000050 6 H -0.000394 0.002500 -0.036732 0.000461 0.000286 0.000522 7 H 0.665518 -0.050938 -0.050938 0.000523 0.000522 -0.001804 8 O -0.050938 8.190568 -0.042485 0.000320 -0.004497 0.000124 9 O -0.050938 -0.042485 8.190565 -0.004499 0.000320 0.013082 10 C 0.000523 0.000320 -0.004499 5.060587 0.333678 0.352745 11 C 0.000522 -0.004497 0.000320 0.333678 5.060582 -0.027674 12 H -0.001804 0.000124 0.013082 0.352745 -0.027674 0.605944 13 H 0.000088 -0.000028 0.000029 0.375820 -0.034061 -0.042569 14 H -0.001803 0.013079 0.000124 -0.027675 0.352748 -0.012411 15 H 0.000088 0.000029 -0.000028 -0.034060 0.375820 0.004405 16 C -0.000062 0.000580 0.000474 -0.031231 -0.023519 0.001074 17 H 0.000000 -0.000014 0.000001 -0.000156 0.005698 0.000017 18 C -0.000062 0.000474 0.000580 -0.023519 -0.031230 0.003493 19 H 0.000000 0.000001 -0.000014 0.005698 -0.000156 -0.000199 20 C 0.000714 -0.000388 -0.010796 0.374477 -0.033024 -0.033817 21 H 0.000009 -0.000011 0.000523 -0.051200 0.005215 -0.000666 22 C 0.000714 -0.010797 -0.000389 -0.033023 0.374476 0.001388 23 H 0.000009 0.000524 -0.000011 0.005215 -0.051200 -0.000156 13 14 15 16 17 18 1 C -0.000014 -0.000292 -0.000014 -0.000126 0.000000 -0.000126 2 C 0.000341 -0.010507 0.002064 -0.016897 0.000631 -0.022834 3 C 0.002064 0.000553 0.000341 -0.022836 -0.000074 -0.016893 4 H -0.000002 0.000259 -0.000002 0.000006 0.000000 0.000006 5 H 0.000003 0.000522 -0.000059 -0.004214 0.000298 0.002106 6 H -0.000059 -0.000050 0.000003 0.002106 0.000020 -0.004214 7 H 0.000088 -0.001803 0.000088 -0.000062 0.000000 -0.000062 8 O -0.000028 0.013079 0.000029 0.000580 -0.000014 0.000474 9 O 0.000029 0.000124 -0.000028 0.000474 0.000001 0.000580 10 C 0.375820 -0.027675 -0.034060 -0.031231 -0.000156 -0.023519 11 C -0.034061 0.352748 0.375820 -0.023519 0.005698 -0.031230 12 H -0.042569 -0.012411 0.004405 0.001074 0.000017 0.003493 13 H 0.602096 0.004405 -0.012447 0.001688 -0.000001 -0.005863 14 H 0.004405 0.605942 -0.042569 0.003493 -0.000199 0.001074 15 H -0.012447 -0.042569 0.602095 -0.005864 -0.000050 0.001688 16 C 0.001688 0.003493 -0.005864 4.906239 0.367131 0.509927 17 H -0.000001 -0.000199 -0.000050 0.367131 0.624219 -0.051751 18 C -0.005863 0.001074 0.001688 0.509927 -0.051751 4.906224 19 H -0.000050 0.000017 -0.000001 -0.051751 -0.007408 0.367130 20 C -0.039434 0.001389 0.002384 -0.043944 0.006077 0.553423 21 H -0.000657 -0.000156 -0.000112 0.007379 -0.000145 -0.042416 22 C 0.002384 -0.033815 -0.039435 0.553416 -0.052127 -0.043944 23 H -0.000112 -0.000666 -0.000656 -0.042416 -0.007995 0.007379 19 20 21 22 23 1 C 0.000000 0.000261 -0.000038 0.000261 -0.000038 2 C -0.000074 -0.006324 0.001099 0.109659 -0.008903 3 C 0.000631 0.109655 -0.008901 -0.006324 0.001100 4 H 0.000000 -0.000074 0.000000 -0.000074 0.000000 5 H 0.000020 0.001041 -0.000034 -0.018628 -0.000380 6 H 0.000298 -0.018626 -0.000380 0.001041 -0.000034 7 H 0.000000 0.000714 0.000009 0.000714 0.000009 8 O 0.000001 -0.000388 -0.000011 -0.010797 0.000524 9 O -0.000014 -0.010796 0.000523 -0.000389 -0.000011 10 C 0.005698 0.374477 -0.051200 -0.033023 0.005215 11 C -0.000156 -0.033024 0.005215 0.374476 -0.051200 12 H -0.000199 -0.033817 -0.000666 0.001388 -0.000156 13 H -0.000050 -0.039434 -0.000657 0.002384 -0.000112 14 H 0.000017 0.001389 -0.000156 -0.033815 -0.000666 15 H -0.000001 0.002384 -0.000112 -0.039435 -0.000656 16 C -0.051751 -0.043944 0.007379 0.553416 -0.042416 17 H -0.007408 0.006077 -0.000145 -0.052127 -0.007995 18 C 0.367130 0.553423 -0.042416 -0.043944 0.007379 19 H 0.624220 -0.052127 -0.007995 0.006077 -0.000145 20 C -0.052127 4.999262 0.361913 -0.022710 0.000137 21 H -0.007995 0.361913 0.613634 0.000137 -0.000004 22 C 0.006077 -0.022710 0.000137 4.999272 0.361914 23 H -0.000145 0.000137 -0.000004 0.361914 0.613633 Mulliken charges: 1 1 C 0.199153 2 C 0.074774 3 C 0.074775 4 H 0.150529 5 H 0.168164 6 H 0.168163 7 H 0.140561 8 O -0.473958 9 O -0.473957 10 C -0.285526 11 C -0.285522 12 H 0.146541 13 H 0.146377 14 H 0.146538 15 H 0.146378 16 C -0.110654 17 H 0.115827 18 C -0.110654 19 H 0.115827 20 C -0.149469 21 H 0.122803 22 C -0.149473 23 H 0.122805 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.490243 2 C 0.242938 3 C 0.242938 8 O -0.473958 9 O -0.473957 10 C 0.007391 11 C 0.007394 16 C 0.005173 18 C 0.005172 20 C -0.026666 22 C -0.026668 Electronic spatial extent (au): = 1462.8806 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2913 Y= 0.0000 Z= -0.2505 Tot= 0.3842 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0613 YY= -66.2574 ZZ= -61.0980 XY= 0.0000 XZ= 2.5920 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5891 YY= -1.7852 ZZ= 3.3743 XY= 0.0000 XZ= 2.5920 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3332 YYY= -0.0003 ZZZ= -4.5892 XYY= -4.5858 XXY= 0.0004 XXZ= 2.3228 XZZ= 4.2931 YZZ= 0.0001 YYZ= -4.6297 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3554 YYYY= -454.0213 ZZZZ= -400.8060 XXXY= 0.0004 XXXZ= 25.2434 YYYX= -0.0006 YYYZ= 0.0004 ZZZX= -1.4209 ZZZY= -0.0006 XXYY= -270.3076 XXZZ= -230.4602 YYZZ= -137.0168 XXYZ= 0.0005 YYXZ= 2.4751 ZZXY= -0.0001 N-N= 6.505330628647D+02 E-N=-2.466034678819D+03 KE= 4.958567189318D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176835 29.026208 2 O -19.176831 29.026295 3 O -10.292298 15.888379 4 O -10.238598 15.880970 5 O -10.238016 15.892084 6 O -10.186435 15.890011 7 O -10.186413 15.884503 8 O -10.180368 15.882764 9 O -10.180192 15.889178 10 O -10.169363 15.876087 11 O -10.168861 15.885790 12 O -1.107169 2.296510 13 O -1.013195 2.785728 14 O -0.829083 1.400528 15 O -0.765909 1.721689 16 O -0.733695 1.473751 17 O -0.728676 1.513929 18 O -0.643758 1.895230 19 O -0.614530 1.756561 20 O -0.603988 1.457184 21 O -0.584675 1.408521 22 O -0.532373 1.336094 23 O -0.511536 1.178830 24 O -0.494177 0.996019 25 O -0.470195 1.352495 26 O -0.446713 1.573908 27 O -0.443552 1.142789 28 O -0.441050 1.573974 29 O -0.405579 1.357444 30 O -0.397902 1.212977 31 O -0.389633 1.719182 32 O -0.384146 1.292277 33 O -0.373286 1.574933 34 O -0.355257 2.366885 35 O -0.348816 1.413643 36 O -0.328580 1.796854 37 O -0.319424 1.470116 38 O -0.317078 1.391308 39 O -0.286258 1.368467 40 O -0.198004 1.279522 41 O -0.185597 1.798743 42 V -0.006986 1.479531 43 V 0.010187 1.673707 44 V 0.083784 0.940034 45 V 0.112324 0.984460 46 V 0.119131 1.770427 47 V 0.122472 1.842667 48 V 0.123160 1.000004 49 V 0.135170 1.073444 50 V 0.144245 1.535428 51 V 0.145259 1.041207 52 V 0.163940 1.653322 53 V 0.171443 1.388443 54 V 0.177647 1.367761 55 V 0.192699 1.270979 56 V 0.197768 2.353262 57 V 0.203002 1.219673 58 V 0.228871 1.314601 59 V 0.236119 1.143557 60 V 0.242718 1.412521 61 V 0.249117 1.439817 62 V 0.304390 1.683469 63 V 0.313626 1.479595 64 V 0.326618 1.752238 65 V 0.370135 2.525692 66 V 0.432160 1.929595 67 V 0.473980 1.814285 68 V 0.477973 1.842652 69 V 0.491399 1.616004 70 V 0.508302 2.036342 71 V 0.523168 2.095557 72 V 0.546530 2.522647 73 V 0.547873 1.755774 74 V 0.548669 2.108142 75 V 0.568904 2.371514 76 V 0.579347 2.171888 77 V 0.607436 2.323836 78 V 0.613355 1.950981 79 V 0.618228 1.942447 80 V 0.636306 2.358897 81 V 0.663090 2.521670 82 V 0.678634 2.532034 83 V 0.712831 2.399504 84 V 0.722928 2.418495 85 V 0.740943 2.512540 86 V 0.751901 2.579594 87 V 0.775360 2.174427 88 V 0.795752 2.393723 89 V 0.798774 2.614827 90 V 0.810697 2.533167 91 V 0.828476 2.500809 92 V 0.842090 2.285706 93 V 0.854433 2.766061 94 V 0.864506 2.706419 95 V 0.880608 2.597122 96 V 0.884453 2.489101 97 V 0.885198 2.710984 98 V 0.887090 2.868336 99 V 0.898055 2.577258 100 V 0.913840 2.700579 101 V 0.937169 2.656014 102 V 0.940299 2.589386 103 V 0.951232 2.714959 104 V 1.007937 2.256273 105 V 1.014394 2.336120 106 V 1.022960 2.836236 107 V 1.027239 2.465122 108 V 1.092085 3.076110 109 V 1.099201 2.654249 110 V 1.114146 2.823436 111 V 1.149211 2.615999 112 V 1.151855 2.999963 113 V 1.189447 2.470874 114 V 1.204050 2.548118 115 V 1.251270 2.394751 116 V 1.264398 2.522642 117 V 1.367270 2.620172 118 V 1.370443 2.851784 119 V 1.398335 2.557571 120 V 1.427077 2.655325 121 V 1.432161 2.569735 122 V 1.438592 2.643704 123 V 1.475739 2.604530 124 V 1.492044 2.727388 125 V 1.526425 2.731797 126 V 1.585285 2.729114 127 V 1.639983 2.848153 128 V 1.661086 2.867819 129 V 1.720437 2.847507 130 V 1.723417 2.956262 131 V 1.758456 2.890048 132 V 1.770893 3.084047 133 V 1.794192 3.089686 134 V 1.860012 3.080350 135 V 1.877776 3.223077 136 V 1.885339 3.369060 137 V 1.908419 3.243898 138 V 1.935612 3.247699 139 V 1.958246 3.419532 140 V 1.976516 3.549592 141 V 1.978374 3.699518 142 V 1.981020 3.551454 143 V 2.000540 3.502514 144 V 2.019370 3.666321 145 V 2.041583 3.521357 146 V 2.088895 3.490918 147 V 2.120236 3.689743 148 V 2.140820 3.517856 149 V 2.160224 3.640688 150 V 2.230107 3.505947 151 V 2.254876 3.549623 152 V 2.262030 3.557644 153 V 2.279882 3.600171 154 V 2.291940 3.680065 155 V 2.309599 3.817634 156 V 2.318543 3.601893 157 V 2.371181 3.779163 158 V 2.401510 3.844973 159 V 2.434366 3.875127 160 V 2.448091 3.771401 161 V 2.451439 3.854175 162 V 2.484077 3.927508 163 V 2.522268 3.909297 164 V 2.545385 4.007298 165 V 2.598902 4.362548 166 V 2.627404 4.427862 167 V 2.645180 4.262194 168 V 2.675689 4.223217 169 V 2.692961 4.304455 170 V 2.694418 4.369072 171 V 2.736157 4.291620 172 V 2.765933 4.303064 173 V 2.803889 4.577628 174 V 2.866863 4.485894 175 V 2.879939 4.651900 176 V 2.944566 4.768116 177 V 3.105771 4.916566 178 V 3.131192 4.838743 179 V 4.006238 10.862519 180 V 4.105768 10.794564 181 V 4.127666 10.147708 182 V 4.252017 10.394685 183 V 4.268091 10.250136 184 V 4.362064 10.479356 185 V 4.370178 10.258840 186 V 4.448573 10.340547 187 V 4.489349 10.367748 188 V 4.649656 10.705343 189 V 4.874518 11.552599 Total kinetic energy from orbitals= 4.958567189318D+02 1|1| IMPERIAL COLLEGE-CHWS-285|FTS|RB3LYP|6-31G(d)|C9H12O2|ZM714|03-Fe b-2017|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity inte gral=grid=ultrafine pop=full gfprint||Optimisation TS B3LYP||0,1|C,-0. 4249923404,0.0465866307,-0.0241564163|C,-2.116686256,-0.6474806125,-1. 3575949392|C,-2.1164941084,0.741738285,-1.3572772078|H,0.6517568582,0. 0464886278,-0.2391381989|H,-2.3966131729,-1.2972529732,-2.1699674357|H ,-2.396245977,1.3919653953,-2.169346334|H,-0.5924797706,0.0463562698,1 .0616693793|O,-1.0335011184,-1.1011187642,-0.6085389709|O,-1.033188659 6,1.1947315278,-0.6080024095|C,-3.5858587204,0.8258570509,1.0813751141 |C,-3.5860875106,-0.7323200028,1.08102184|H,-2.6028719466,1.2301018667 ,1.3469766531|H,-4.275233581,1.1886060021,1.8564410976|H,-2.603237424, -1.1369698691,1.3465145207|H,-4.2756228951,-1.0952172767,1.8558756067| C,-4.9749490257,-0.6564503502,-1.0166721336|H,-5.5405269987,-1.1967159 353,-1.7733949269|C,-4.9747833095,0.7513042648,-1.0163358413|H,-5.5402 431344,1.2920645769,-1.7727934723|C,-4.0324653299,1.4116620046,-0.2426 204652|H,-3.930067575,2.4918436897,-0.3364113479|C,-4.0327906884,-1.31 73951401,-0.2432638384|H,-3.9306480058,-2.397556778,-0.3375612735||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-500.488669|RMSD=9.371e-009|RMSF=1. 157e-006|Dipole=0.1111966,0.0000072,-0.1023601|Quadrupole=-1.0472604,- 1.3272604,2.3745208,-0.00056,2.0471374,-0.0011308|PG=C01 [X(C9H12O2)]| |@ THE PROBLEM WITH THE LADDER OF SUCCESS IS YOU CAN'T CLIMB IT WHILE YOU'RE TWIDDLING YOUR THUMBS. Job cpu time: 0 days 0 hours 27 minutes 11.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 03 15:42:46 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zm714\Yr 3\Spring Labs\Transition States\Exercise 2 (new)\Exo B3LYP\TS_B3LYP.chk" --------------------- Optimisation TS B3LYP --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.4249923404,0.0465866307,-0.0241564163 C,0,-2.116686256,-0.6474806125,-1.3575949392 C,0,-2.1164941084,0.741738285,-1.3572772078 H,0,0.6517568582,0.0464886278,-0.2391381989 H,0,-2.3966131729,-1.2972529732,-2.1699674357 H,0,-2.396245977,1.3919653953,-2.169346334 H,0,-0.5924797706,0.0463562698,1.0616693793 O,0,-1.0335011184,-1.1011187642,-0.6085389709 O,0,-1.0331886596,1.1947315278,-0.6080024095 C,0,-3.5858587204,0.8258570509,1.0813751141 C,0,-3.5860875106,-0.7323200028,1.08102184 H,0,-2.6028719466,1.2301018667,1.3469766531 H,0,-4.275233581,1.1886060021,1.8564410976 H,0,-2.603237424,-1.1369698691,1.3465145207 H,0,-4.2756228951,-1.0952172767,1.8558756067 C,0,-4.9749490257,-0.6564503502,-1.0166721336 H,0,-5.5405269987,-1.1967159353,-1.7733949269 C,0,-4.9747833095,0.7513042648,-1.0163358413 H,0,-5.5402431344,1.2920645769,-1.7727934723 C,0,-4.0324653299,1.4116620046,-0.2426204652 H,0,-3.930067575,2.4918436897,-0.3364113479 C,0,-4.0327906884,-1.3173951401,-0.2432638384 H,0,-3.9306480058,-2.397556778,-0.3375612735 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.098 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0987 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4244 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4244 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3892 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0773 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.3929 calculate D2E/DX2 analytically ! ! R8 R(2,22) 2.3156 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0773 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.3929 calculate D2E/DX2 analytically ! ! R11 R(3,20) 2.3156 calculate D2E/DX2 analytically ! ! R12 R(7,12) 2.3504 calculate D2E/DX2 analytically ! ! R13 R(7,14) 2.3504 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.5582 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.0955 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.0989 calculate D2E/DX2 analytically ! ! R17 R(10,20) 1.5151 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.0955 calculate D2E/DX2 analytically ! ! R19 R(11,15) 1.0989 calculate D2E/DX2 analytically ! ! R20 R(11,22) 1.5151 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0883 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.4078 calculate D2E/DX2 analytically ! ! R23 R(16,22) 1.3866 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.0883 calculate D2E/DX2 analytically ! ! R25 R(18,20) 1.3866 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.0891 calculate D2E/DX2 analytically ! ! R27 R(22,23) 1.0891 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 110.0598 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.7872 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.7873 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.8871 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.887 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.3909 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 127.1119 calculate D2E/DX2 analytically ! ! A8 A(3,2,8) 108.9928 calculate D2E/DX2 analytically ! ! A9 A(3,2,22) 106.8167 calculate D2E/DX2 analytically ! ! A10 A(5,2,8) 114.278 calculate D2E/DX2 analytically ! ! A11 A(5,2,22) 88.4745 calculate D2E/DX2 analytically ! ! A12 A(8,2,22) 106.8865 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 127.1123 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 108.9926 calculate D2E/DX2 analytically ! ! A15 A(2,3,20) 106.816 calculate D2E/DX2 analytically ! ! A16 A(6,3,9) 114.2783 calculate D2E/DX2 analytically ! ! A17 A(6,3,20) 88.4743 calculate D2E/DX2 analytically ! ! A18 A(9,3,20) 106.8866 calculate D2E/DX2 analytically ! ! A19 A(1,7,12) 104.4927 calculate D2E/DX2 analytically ! ! A20 A(1,7,14) 104.4948 calculate D2E/DX2 analytically ! ! A21 A(12,7,14) 60.4695 calculate D2E/DX2 analytically ! ! A22 A(1,8,2) 106.8831 calculate D2E/DX2 analytically ! ! A23 A(1,9,3) 106.8831 calculate D2E/DX2 analytically ! ! A24 A(11,10,12) 111.6648 calculate D2E/DX2 analytically ! ! A25 A(11,10,13) 109.2793 calculate D2E/DX2 analytically ! ! A26 A(11,10,20) 112.7305 calculate D2E/DX2 analytically ! ! A27 A(12,10,13) 105.6692 calculate D2E/DX2 analytically ! ! A28 A(12,10,20) 109.4917 calculate D2E/DX2 analytically ! ! A29 A(13,10,20) 107.6858 calculate D2E/DX2 analytically ! ! A30 A(10,11,14) 111.6646 calculate D2E/DX2 analytically ! ! A31 A(10,11,15) 109.2793 calculate D2E/DX2 analytically ! ! A32 A(10,11,22) 112.7306 calculate D2E/DX2 analytically ! ! A33 A(14,11,15) 105.6691 calculate D2E/DX2 analytically ! ! A34 A(14,11,22) 109.4926 calculate D2E/DX2 analytically ! ! A35 A(15,11,22) 107.6852 calculate D2E/DX2 analytically ! ! A36 A(7,12,10) 123.5179 calculate D2E/DX2 analytically ! ! A37 A(7,14,11) 123.5153 calculate D2E/DX2 analytically ! ! A38 A(17,16,18) 119.7792 calculate D2E/DX2 analytically ! ! A39 A(17,16,22) 120.286 calculate D2E/DX2 analytically ! ! A40 A(18,16,22) 118.4539 calculate D2E/DX2 analytically ! ! A41 A(16,18,19) 119.7792 calculate D2E/DX2 analytically ! ! A42 A(16,18,20) 118.4541 calculate D2E/DX2 analytically ! ! A43 A(19,18,20) 120.2859 calculate D2E/DX2 analytically ! ! A44 A(3,20,10) 93.7206 calculate D2E/DX2 analytically ! ! A45 A(3,20,18) 98.9701 calculate D2E/DX2 analytically ! ! A46 A(3,20,21) 99.6537 calculate D2E/DX2 analytically ! ! A47 A(10,20,18) 120.2511 calculate D2E/DX2 analytically ! ! A48 A(10,20,21) 115.5326 calculate D2E/DX2 analytically ! ! A49 A(18,20,21) 119.2221 calculate D2E/DX2 analytically ! ! A50 A(2,22,11) 93.723 calculate D2E/DX2 analytically ! ! A51 A(2,22,16) 98.9708 calculate D2E/DX2 analytically ! ! A52 A(2,22,23) 99.652 calculate D2E/DX2 analytically ! ! A53 A(11,22,16) 120.2504 calculate D2E/DX2 analytically ! ! A54 A(11,22,23) 115.5327 calculate D2E/DX2 analytically ! ! A55 A(16,22,23) 119.2222 calculate D2E/DX2 analytically ! ! D1 D(4,1,7,12) 148.6611 calculate D2E/DX2 analytically ! ! D2 D(4,1,7,14) -148.6615 calculate D2E/DX2 analytically ! ! D3 D(8,1,7,12) -90.3189 calculate D2E/DX2 analytically ! ! D4 D(8,1,7,14) -27.6416 calculate D2E/DX2 analytically ! ! D5 D(9,1,7,12) 27.6411 calculate D2E/DX2 analytically ! ! D6 D(9,1,7,14) 90.3185 calculate D2E/DX2 analytically ! ! D7 D(4,1,8,2) -128.3787 calculate D2E/DX2 analytically ! ! D8 D(7,1,8,2) 110.4376 calculate D2E/DX2 analytically ! ! D9 D(9,1,8,2) -9.0587 calculate D2E/DX2 analytically ! ! D10 D(4,1,9,3) 128.3783 calculate D2E/DX2 analytically ! ! D11 D(7,1,9,3) -110.4379 calculate D2E/DX2 analytically ! ! D12 D(8,1,9,3) 9.0584 calculate D2E/DX2 analytically ! ! D13 D(5,2,3,6) 0.0004 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,9) -143.6782 calculate D2E/DX2 analytically ! ! D15 D(5,2,3,20) 101.1745 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,6) 143.6781 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,9) -0.0005 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,20) -115.1478 calculate D2E/DX2 analytically ! ! D19 D(22,2,3,6) -101.1743 calculate D2E/DX2 analytically ! ! D20 D(22,2,3,9) 115.147 calculate D2E/DX2 analytically ! ! D21 D(22,2,3,20) -0.0002 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,1) 5.6581 calculate D2E/DX2 analytically ! ! D23 D(5,2,8,1) 154.4476 calculate D2E/DX2 analytically ! ! D24 D(22,2,8,1) -109.4443 calculate D2E/DX2 analytically ! ! D25 D(3,2,22,11) -64.9012 calculate D2E/DX2 analytically ! ! D26 D(3,2,22,16) 56.523 calculate D2E/DX2 analytically ! ! D27 D(3,2,22,23) 178.406 calculate D2E/DX2 analytically ! ! D28 D(5,2,22,11) 166.5996 calculate D2E/DX2 analytically ! ! D29 D(5,2,22,16) -71.9763 calculate D2E/DX2 analytically ! ! D30 D(5,2,22,23) 49.9068 calculate D2E/DX2 analytically ! ! D31 D(8,2,22,11) 51.6539 calculate D2E/DX2 analytically ! ! D32 D(8,2,22,16) 173.078 calculate D2E/DX2 analytically ! ! D33 D(8,2,22,23) -65.039 calculate D2E/DX2 analytically ! ! D34 D(2,3,9,1) -5.6573 calculate D2E/DX2 analytically ! ! D35 D(6,3,9,1) -154.4477 calculate D2E/DX2 analytically ! ! D36 D(20,3,9,1) 109.4444 calculate D2E/DX2 analytically ! ! D37 D(2,3,20,10) 64.9022 calculate D2E/DX2 analytically ! ! D38 D(2,3,20,18) -56.5221 calculate D2E/DX2 analytically ! ! D39 D(2,3,20,21) -178.4054 calculate D2E/DX2 analytically ! ! D40 D(6,3,20,10) -166.5984 calculate D2E/DX2 analytically ! ! D41 D(6,3,20,18) 71.9773 calculate D2E/DX2 analytically ! ! D42 D(6,3,20,21) -49.906 calculate D2E/DX2 analytically ! ! D43 D(9,3,20,10) -51.6524 calculate D2E/DX2 analytically ! ! D44 D(9,3,20,18) -173.0767 calculate D2E/DX2 analytically ! ! D45 D(9,3,20,21) 65.04 calculate D2E/DX2 analytically ! ! D46 D(1,7,12,10) 72.6332 calculate D2E/DX2 analytically ! ! D47 D(14,7,12,10) -26.0338 calculate D2E/DX2 analytically ! ! D48 D(1,7,14,11) -72.6272 calculate D2E/DX2 analytically ! ! D49 D(12,7,14,11) 26.0362 calculate D2E/DX2 analytically ! ! D50 D(12,10,11,14) 0.0043 calculate D2E/DX2 analytically ! ! D51 D(12,10,11,15) 116.5443 calculate D2E/DX2 analytically ! ! D52 D(12,10,11,22) -123.7546 calculate D2E/DX2 analytically ! ! D53 D(13,10,11,14) -116.536 calculate D2E/DX2 analytically ! ! D54 D(13,10,11,15) 0.004 calculate D2E/DX2 analytically ! ! D55 D(13,10,11,22) 119.7051 calculate D2E/DX2 analytically ! ! D56 D(20,10,11,14) 123.7621 calculate D2E/DX2 analytically ! ! D57 D(20,10,11,15) -119.6979 calculate D2E/DX2 analytically ! ! D58 D(20,10,11,22) 0.0033 calculate D2E/DX2 analytically ! ! D59 D(11,10,12,7) 24.0788 calculate D2E/DX2 analytically ! ! D60 D(13,10,12,7) 142.791 calculate D2E/DX2 analytically ! ! D61 D(20,10,12,7) -101.4878 calculate D2E/DX2 analytically ! ! D62 D(11,10,20,3) -70.0282 calculate D2E/DX2 analytically ! ! D63 D(11,10,20,18) 32.6106 calculate D2E/DX2 analytically ! ! D64 D(11,10,20,21) -172.5786 calculate D2E/DX2 analytically ! ! D65 D(12,10,20,3) 54.9232 calculate D2E/DX2 analytically ! ! D66 D(12,10,20,18) 157.5621 calculate D2E/DX2 analytically ! ! D67 D(12,10,20,21) -47.6271 calculate D2E/DX2 analytically ! ! D68 D(13,10,20,3) 169.3532 calculate D2E/DX2 analytically ! ! D69 D(13,10,20,18) -88.0079 calculate D2E/DX2 analytically ! ! D70 D(13,10,20,21) 66.8029 calculate D2E/DX2 analytically ! ! D71 D(10,11,14,7) -24.0845 calculate D2E/DX2 analytically ! ! D72 D(15,11,14,7) -142.7965 calculate D2E/DX2 analytically ! ! D73 D(22,11,14,7) 101.4827 calculate D2E/DX2 analytically ! ! D74 D(10,11,22,2) 70.0253 calculate D2E/DX2 analytically ! ! D75 D(10,11,22,16) -32.6157 calculate D2E/DX2 analytically ! ! D76 D(10,11,22,23) 172.575 calculate D2E/DX2 analytically ! ! D77 D(14,11,22,2) -54.9266 calculate D2E/DX2 analytically ! ! D78 D(14,11,22,16) -157.5676 calculate D2E/DX2 analytically ! ! D79 D(14,11,22,23) 47.6231 calculate D2E/DX2 analytically ! ! D80 D(15,11,22,2) -169.3565 calculate D2E/DX2 analytically ! ! D81 D(15,11,22,16) 88.0025 calculate D2E/DX2 analytically ! ! D82 D(15,11,22,23) -66.8069 calculate D2E/DX2 analytically ! ! D83 D(17,16,18,19) 0.0007 calculate D2E/DX2 analytically ! ! D84 D(17,16,18,20) -166.1614 calculate D2E/DX2 analytically ! ! D85 D(22,16,18,19) 166.1625 calculate D2E/DX2 analytically ! ! D86 D(22,16,18,20) 0.0004 calculate D2E/DX2 analytically ! ! D87 D(17,16,22,2) 100.8393 calculate D2E/DX2 analytically ! ! D88 D(17,16,22,11) -159.4796 calculate D2E/DX2 analytically ! ! D89 D(17,16,22,23) -5.588 calculate D2E/DX2 analytically ! ! D90 D(18,16,22,2) -65.2502 calculate D2E/DX2 analytically ! ! D91 D(18,16,22,11) 34.4309 calculate D2E/DX2 analytically ! ! D92 D(18,16,22,23) -171.6774 calculate D2E/DX2 analytically ! ! D93 D(16,18,20,3) 65.2481 calculate D2E/DX2 analytically ! ! D94 D(16,18,20,10) -34.4299 calculate D2E/DX2 analytically ! ! D95 D(16,18,20,21) 171.677 calculate D2E/DX2 analytically ! ! D96 D(19,18,20,3) -100.8416 calculate D2E/DX2 analytically ! ! D97 D(19,18,20,10) 159.4804 calculate D2E/DX2 analytically ! ! D98 D(19,18,20,21) 5.5872 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.424992 0.046587 -0.024156 2 6 0 -2.116686 -0.647481 -1.357595 3 6 0 -2.116494 0.741738 -1.357277 4 1 0 0.651757 0.046489 -0.239138 5 1 0 -2.396613 -1.297253 -2.169967 6 1 0 -2.396246 1.391965 -2.169346 7 1 0 -0.592480 0.046356 1.061669 8 8 0 -1.033501 -1.101119 -0.608539 9 8 0 -1.033189 1.194732 -0.608002 10 6 0 -3.585859 0.825857 1.081375 11 6 0 -3.586088 -0.732320 1.081022 12 1 0 -2.602872 1.230102 1.346977 13 1 0 -4.275234 1.188606 1.856441 14 1 0 -2.603237 -1.136970 1.346515 15 1 0 -4.275623 -1.095217 1.855876 16 6 0 -4.974949 -0.656450 -1.016672 17 1 0 -5.540527 -1.196716 -1.773395 18 6 0 -4.974783 0.751304 -1.016336 19 1 0 -5.540243 1.292065 -1.772793 20 6 0 -4.032465 1.411662 -0.242620 21 1 0 -3.930068 2.491844 -0.336411 22 6 0 -4.032791 -1.317395 -0.243264 23 1 0 -3.930648 -2.397557 -0.337561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263099 0.000000 3 C 2.263101 1.389219 0.000000 4 H 1.098001 3.065423 3.065423 0.000000 5 H 3.209003 1.077271 2.212785 3.850494 0.000000 6 H 3.209007 2.212789 1.077271 3.850498 2.689218 7 H 1.098667 2.942355 2.942359 1.800063 3.937469 8 O 1.424434 1.392897 2.264863 2.072089 2.081971 9 O 1.424435 2.264862 1.392899 2.072092 3.241704 10 C 3.438101 3.205896 2.848356 4.506502 4.061173 11 C 3.438115 2.848366 3.205909 4.506516 3.507553 12 H 2.832644 3.328123 2.790708 3.809109 4.335777 13 H 4.434548 4.284923 3.897157 5.474589 5.091235 14 H 2.832719 2.790796 3.328206 3.809181 3.526192 15 H 4.434590 3.897162 4.284926 5.474637 4.447348 16 C 4.709719 2.878537 3.200267 5.723504 2.896297 17 H 5.547462 3.492454 3.956610 6.499529 3.170421 18 C 4.709739 3.200277 2.878567 5.723526 3.489185 19 H 5.547498 3.956636 3.492502 6.499571 4.092032 20 C 3.863291 3.025466 2.315643 4.879103 3.705253 21 H 4.285130 3.766500 2.719207 5.194453 4.480029 22 C 3.863245 2.315594 3.025434 4.879055 2.527780 23 H 4.285053 2.719135 3.766450 5.194370 2.630902 6 7 8 9 10 6 H 0.000000 7 H 3.937474 0.000000 8 O 3.241707 2.073836 0.000000 9 O 2.081975 2.073836 2.295850 0.000000 10 C 3.507541 3.093271 3.617122 3.083211 0.000000 11 C 4.061183 3.093283 3.083233 3.617129 1.558177 12 H 3.526106 2.350389 3.423676 2.507409 1.095546 13 H 4.447349 3.936886 4.672023 4.072392 1.098887 14 H 4.335855 2.350435 2.507507 3.423744 2.211003 15 H 5.091223 3.936940 4.072435 4.672038 2.183152 16 C 3.489180 4.900967 3.987394 4.373941 2.920378 17 H 4.092011 5.836608 4.656105 5.233857 4.007648 18 C 2.896331 4.900984 4.373954 3.987422 2.516955 19 H 3.170481 5.836637 5.233884 4.656152 3.490451 20 C 2.527820 3.924122 3.929599 3.029228 1.515120 21 H 2.630968 4.367440 4.623152 3.185619 2.214522 22 C 3.705227 3.924081 3.029181 3.929558 2.558896 23 H 4.479989 4.367370 3.185536 4.623088 3.538737 11 12 13 14 15 11 C 0.000000 12 H 2.211005 0.000000 13 H 2.183152 1.748734 0.000000 14 H 1.095547 2.367072 2.909278 0.000000 15 H 1.098887 2.909327 2.283823 1.748732 0.000000 16 C 2.516945 3.843522 3.485486 3.382391 2.988830 17 H 3.490443 4.925036 4.523985 4.285449 3.844722 18 C 2.920364 3.382374 2.988888 3.843549 3.485408 19 H 4.007633 4.285435 3.844775 4.925068 4.523894 20 C 2.558894 2.145582 2.124794 3.326194 3.278301 21 H 3.538739 2.487415 2.574135 4.214381 4.218120 22 C 1.515120 3.326150 3.278350 2.145593 2.124786 23 H 2.214523 4.214328 4.218169 2.487410 2.574153 16 17 18 19 20 16 C 0.000000 17 H 1.088299 0.000000 18 C 1.407755 2.165176 0.000000 19 H 2.165176 2.488781 1.088299 0.000000 20 C 2.400942 3.379520 1.386604 2.151541 0.000000 21 H 3.386191 4.273637 2.140842 2.468872 1.089070 22 C 1.386604 2.151542 2.400939 3.379520 2.729057 23 H 2.140843 2.468876 3.386189 4.273639 3.811762 21 22 23 21 H 0.000000 22 C 3.811762 0.000000 23 H 4.889401 1.089070 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.404157 0.000017 0.418621 2 6 0 0.758508 -0.694632 -0.970954 3 6 0 0.758507 0.694587 -0.970995 4 1 0 3.487547 0.000014 0.240092 5 1 0 0.506236 -1.344654 -1.792137 6 1 0 0.506228 1.344564 -1.792212 7 1 0 2.200129 0.000044 1.498178 8 8 0 1.815863 -1.147925 -0.185658 9 8 0 1.815855 1.147926 -0.185716 10 6 0 -0.792313 0.779131 1.416669 11 6 0 -0.792325 -0.779046 1.416719 12 1 0 0.181099 1.183582 1.715179 13 1 0 -1.507494 1.141984 2.167939 14 1 0 0.181061 -1.183490 1.715329 15 1 0 -1.507564 -1.141840 2.167962 16 6 0 -2.109629 -0.703914 -0.726661 17 1 0 -2.649282 -1.244455 -1.501894 18 6 0 -2.109660 0.703840 -0.726690 19 1 0 -2.649345 1.244326 -1.501938 20 6 0 -1.194070 1.364530 0.078205 21 1 0 -1.088708 2.444702 -0.012362 22 6 0 -1.194015 -1.364527 0.078269 23 1 0 -1.088607 -2.444699 -0.012244 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100714 1.0127393 0.9486771 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 4.543198209246 0.000032327551 0.791079225467 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 4.543198209246 0.000032327551 0.791079225467 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 4.543198209246 0.000032327551 0.791079225467 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 4.543198209246 0.000032327551 0.791079225467 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.433372493521 -1.312664640266 -1.834836495130 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.433372493521 -1.312664640266 -1.834836495130 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.433372493521 -1.312664640266 -1.834836495130 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.433372493521 -1.312664640266 -1.834836495130 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.433370401159 1.312578707366 -1.834915520672 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.433370401159 1.312578707366 -1.834915520672 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.433370401159 1.312578707366 -1.834915520672 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.433370401159 1.312578707366 -1.834915520672 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 6.590508028369 0.000027123871 0.453707369308 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 6.590508028369 0.000027123871 0.453707369308 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 0.956646591715 -2.541027776113 -3.386648666079 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 0.956646591715 -2.541027776113 -3.386648666079 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 0.956633167782 2.540858632697 -3.386790529350 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 0.956633167782 2.540858632697 -3.386790529350 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 4.157640842393 0.000083632333 2.831145371945 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 4.157640842393 0.000083632333 2.831145371945 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 3.431483041366 -2.169263354700 -0.350842272157 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 3.431483041366 -2.169263354700 -0.350842272157 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 3.431483041366 -2.169263354700 -0.350842272157 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 3.431483041366 -2.169263354700 -0.350842272157 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 3.431469242584 2.169265096601 -0.350951528249 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 3.431469242584 2.169265096601 -0.350951528249 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 3.431469242584 2.169265096601 -0.350951528249 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 3.431469242584 2.169265096601 -0.350951528249 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -1.497254684326 1.472343557695 2.677117019396 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 -1.497254684326 1.472343557695 2.677117019396 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 -1.497254684326 1.472343557695 2.677117019396 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -1.497254684326 1.472343557695 2.677117019396 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -1.497277604070 -1.472184446070 2.677210664633 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 -1.497277604070 -1.472184446070 2.677210664633 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 -1.497277604070 -1.472184446070 2.677210664633 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -1.497277604070 -1.472184446070 2.677210664633 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 37 S 3 bf 114 - 114 0.342228382191 2.236645691510 3.241219399519 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 38 S 1 bf 115 - 115 0.342228382191 2.236645691510 3.241219399519 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 -2.848750859415 2.158036166233 4.096810456927 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 -2.848750859415 2.158036166233 4.096810456927 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 0.342154975218 -2.236471755100 3.241501289759 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 0.342154975218 -2.236471755100 3.241501289759 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -2.848883353140 -2.157764559333 4.096854189825 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -2.848883353140 -2.157764559333 4.096854189825 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -3.986620981593 -1.330205139249 -1.373190797359 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -3.986620981593 -1.330205139249 -1.373190797359 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -3.986620981593 -1.330205139249 -1.373190797359 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -3.986620981593 -1.330205139249 -1.373190797359 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -5.006417198084 -2.351678895825 -2.838167741092 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -5.006417198084 -2.351678895825 -2.838167741092 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 51 S 6 bf 139 - 139 -3.986678776539 1.330065638411 -1.373245677352 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C18 Shell 52 SP 3 bf 140 - 143 -3.986678776539 1.330065638411 -1.373245677352 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C18 Shell 53 SP 1 bf 144 - 147 -3.986678776539 1.330065638411 -1.373245677352 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 54 D 1 bf 148 - 153 -3.986678776539 1.330065638411 -1.373245677352 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -5.006537014887 2.351434842779 -2.838252273782 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -5.006537014887 2.351434842779 -2.838252273782 0.1612777588D+00 0.1000000000D+01 Atom C20 Shell 57 S 6 bf 156 - 156 -2.256465731362 2.578588738067 0.147785465305 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C20 Shell 58 SP 3 bf 157 - 160 -2.256465731362 2.578588738067 0.147785465305 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C20 Shell 59 SP 1 bf 161 - 164 -2.256465731362 2.578588738067 0.147785465305 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 60 D 1 bf 165 - 170 -2.256465731362 2.578588738067 0.147785465305 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 61 S 3 bf 171 - 171 -2.057360133040 4.619817458817 -0.023361386392 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 62 S 1 bf 172 - 172 -2.057360133040 4.619817458817 -0.023361386392 0.1612777588D+00 0.1000000000D+01 Atom C22 Shell 63 S 6 bf 173 - 173 -2.256361985414 -2.578582043839 0.147907759057 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C22 Shell 64 SP 3 bf 174 - 177 -2.256361985414 -2.578582043839 0.147907759057 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C22 Shell 65 SP 1 bf 178 - 181 -2.256361985414 -2.578582043839 0.147907759057 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C22 Shell 66 D 1 bf 182 - 187 -2.256361985414 -2.578582043839 0.147907759057 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -2.057169744435 -4.619810695083 -0.023136937408 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -2.057169744435 -4.619810695083 -0.023136937408 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5330628647 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\zm714\Yr 3\Spring Labs\Transition States\Exercise 2 (new)\Exo B3LYP\TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668996 A.U. after 2 cycles NFock= 2 Conv=0.72D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D+02 8.74D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.83D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-06 1.29D-04. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.36D-13 1.23D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 6.18D-16 3.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 401 with 72 vectors. Isotropic polarizability for W= 0.000000 101.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22887 0.23612 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50830 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61336 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81070 0.82848 Alpha virt. eigenvalues -- 0.84209 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89805 0.91384 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00794 1.01439 1.02296 Alpha virt. eigenvalues -- 1.02724 1.09208 1.09920 1.11415 1.14921 Alpha virt. eigenvalues -- 1.15186 1.18945 1.20405 1.25127 1.26440 Alpha virt. eigenvalues -- 1.36727 1.37044 1.39833 1.42708 1.43216 Alpha virt. eigenvalues -- 1.43859 1.47574 1.49204 1.52643 1.58528 Alpha virt. eigenvalues -- 1.63998 1.66109 1.72044 1.72342 1.75846 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93561 1.95825 1.97652 1.97837 Alpha virt. eigenvalues -- 1.98102 2.00054 2.01937 2.04158 2.08889 Alpha virt. eigenvalues -- 2.12024 2.14082 2.16022 2.23011 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27988 2.29194 2.30960 2.31854 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43437 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52227 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76593 2.80389 2.86686 2.87994 2.94457 Alpha virt. eigenvalues -- 3.10577 3.13119 4.00624 4.10577 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36206 4.37018 4.44857 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S 0.00000 0.00002 0.99303 0.00001 0.00000 2 2S 0.00003 0.00035 0.04864 -0.00058 0.00000 3 2PX -0.00001 -0.00016 -0.00077 -0.00008 0.00000 4 2PY 0.00042 -0.00004 0.00000 0.00000 -0.00008 5 2PZ -0.00002 -0.00021 -0.00067 -0.00010 0.00000 6 3S -0.00025 -0.00285 -0.01350 0.00274 0.00000 7 3PX 0.00004 0.00042 0.00060 -0.00136 0.00000 8 3PY -0.00113 0.00010 0.00000 0.00000 -0.00025 9 3PZ 0.00005 0.00058 -0.00001 -0.00099 0.00000 10 4XX 0.00001 0.00008 -0.00875 0.00007 0.00000 11 4YY 0.00003 0.00039 -0.00875 0.00003 0.00000 12 4ZZ 0.00001 0.00010 -0.00878 0.00002 0.00000 13 4XY -0.00013 0.00001 0.00000 0.00000 -0.00002 14 4XZ 0.00001 0.00009 0.00006 0.00025 0.00000 15 4YZ -0.00017 0.00001 0.00000 0.00000 -0.00003 16 2 C 1S -0.00001 0.00000 -0.00012 0.70243 -0.70197 17 2S -0.00015 0.00027 -0.00038 0.03462 -0.03558 18 2PX -0.00020 0.00017 0.00006 0.00041 -0.00036 19 2PY 0.00008 -0.00013 -0.00014 -0.00024 -0.00010 20 2PZ -0.00016 0.00014 0.00002 0.00060 -0.00067 21 3S 0.00165 -0.00154 0.00089 -0.00717 0.01899 22 3PX 0.00097 -0.00054 0.00066 0.00005 0.00024 23 3PY -0.00037 0.00053 0.00057 0.00047 0.00480 24 3PZ 0.00088 -0.00039 0.00080 -0.00080 0.00264 25 4XX -0.00010 0.00007 0.00007 -0.00639 0.00611 26 4YY -0.00015 0.00001 -0.00003 -0.00645 0.00589 27 4ZZ -0.00006 0.00002 -0.00003 -0.00635 0.00604 28 4XY 0.00003 -0.00007 0.00004 -0.00009 -0.00002 29 4XZ -0.00006 0.00004 0.00018 0.00019 -0.00019 30 4YZ 0.00002 -0.00007 0.00000 0.00007 -0.00001 31 3 C 1S 0.00001 0.00000 -0.00012 0.70163 0.70277 32 2S 0.00020 0.00024 -0.00038 0.03458 0.03562 33 2PX 0.00023 0.00014 0.00006 0.00041 0.00036 34 2PY 0.00010 0.00011 0.00014 0.00024 -0.00010 35 2PZ 0.00018 0.00011 0.00002 0.00060 0.00067 36 3S -0.00189 -0.00123 0.00089 -0.00715 -0.01900 37 3PX -0.00104 -0.00036 0.00066 0.00005 -0.00024 38 3PY -0.00046 -0.00045 -0.00057 -0.00048 0.00480 39 3PZ -0.00094 -0.00023 0.00080 -0.00080 -0.00265 40 4XX 0.00011 0.00005 0.00007 -0.00639 -0.00612 41 4YY 0.00015 -0.00002 -0.00003 -0.00644 -0.00590 42 4ZZ 0.00007 0.00001 -0.00003 -0.00634 -0.00605 43 4XY 0.00004 0.00007 -0.00004 0.00009 -0.00002 44 4XZ 0.00006 0.00003 0.00018 0.00019 0.00019 45 4YZ 0.00004 0.00006 0.00000 -0.00007 -0.00001 46 4 H 1S 0.00002 0.00018 -0.00018 -0.00007 0.00000 47 2S 0.00001 0.00013 0.00240 0.00015 0.00000 48 5 H 1S -0.00003 0.00012 0.00006 -0.00026 0.00012 49 2S 0.00007 0.00010 0.00039 0.00139 -0.00070 50 6 H 1S 0.00005 0.00011 0.00006 -0.00026 -0.00012 51 2S -0.00005 0.00011 0.00039 0.00139 0.00070 52 7 H 1S 0.00001 0.00011 -0.00007 -0.00013 0.00000 53 2S 0.00001 0.00017 0.00276 -0.00005 0.00000 54 8 O 1S -0.63846 0.76015 -0.00007 -0.00003 0.00014 55 2S -0.01650 0.01975 0.00001 0.00009 0.00035 56 2PX 0.00017 -0.00020 -0.00009 0.00008 -0.00006 57 2PY -0.00058 0.00066 0.00000 0.00004 0.00003 58 2PZ 0.00008 -0.00006 -0.00006 0.00006 -0.00002 59 3S -0.00863 0.00998 0.00114 0.00000 -0.00352 60 3PX 0.00031 -0.00020 0.00053 -0.00028 0.00045 61 3PY -0.00017 0.00035 -0.00039 -0.00072 -0.00031 62 3PZ 0.00010 -0.00011 0.00039 -0.00014 -0.00008 63 4XX 0.00531 -0.00628 -0.00010 -0.00015 0.00038 64 4YY 0.00531 -0.00638 -0.00050 -0.00004 0.00038 65 4ZZ 0.00531 -0.00629 -0.00002 -0.00008 0.00034 66 4XY 0.00001 0.00000 -0.00016 0.00009 -0.00017 67 4XZ 0.00001 -0.00004 -0.00020 -0.00032 0.00037 68 4YZ 0.00001 -0.00001 -0.00020 0.00004 -0.00013 69 9 O 1S 0.76014 0.63847 -0.00007 -0.00003 -0.00014 70 2S 0.01966 0.01660 0.00001 0.00009 -0.00035 71 2PX -0.00020 -0.00017 -0.00009 0.00008 0.00006 72 2PY -0.00069 -0.00055 0.00000 -0.00004 0.00003 73 2PZ -0.00009 -0.00005 -0.00006 0.00006 0.00002 74 3S 0.01023 0.00834 0.00114 0.00000 0.00352 75 3PX -0.00034 -0.00015 0.00053 -0.00028 -0.00045 76 3PY -0.00023 -0.00032 0.00039 0.00072 -0.00031 77 3PZ -0.00012 -0.00009 0.00039 -0.00014 0.00008 78 4XX -0.00631 -0.00527 -0.00010 -0.00015 -0.00038 79 4YY -0.00633 -0.00537 -0.00050 -0.00004 -0.00038 80 4ZZ -0.00631 -0.00528 -0.00002 -0.00008 -0.00034 81 4XY 0.00001 0.00000 0.00016 -0.00009 -0.00017 82 4XZ -0.00002 -0.00004 -0.00020 -0.00032 -0.00037 83 4YZ 0.00001 0.00001 0.00020 -0.00004 -0.00013 84 10 C 1S 0.00001 -0.00001 -0.00002 -0.00010 -0.00014 85 2S 0.00002 -0.00005 -0.00005 -0.00012 -0.00029 86 2PX 0.00003 0.00000 -0.00006 -0.00013 -0.00015 87 2PY -0.00001 0.00001 0.00004 0.00004 -0.00001 88 2PZ -0.00003 -0.00002 0.00000 0.00020 0.00028 89 3S -0.00034 0.00036 0.00051 -0.00023 0.00029 90 3PX 0.00005 0.00011 0.00002 0.00054 0.00141 91 3PY 0.00019 0.00006 0.00001 -0.00019 -0.00084 92 3PZ 0.00046 0.00004 -0.00041 -0.00027 -0.00056 93 4XX 0.00003 0.00000 -0.00003 -0.00006 -0.00011 94 4YY 0.00000 -0.00001 -0.00002 -0.00010 -0.00010 95 4ZZ -0.00001 -0.00003 0.00002 -0.00011 -0.00016 96 4XY 0.00000 0.00000 0.00002 0.00001 -0.00005 97 4XZ -0.00003 -0.00001 0.00003 0.00001 0.00003 98 4YZ -0.00001 0.00000 -0.00001 -0.00004 0.00003 99 11 C 1S -0.00001 -0.00001 -0.00002 -0.00010 0.00014 100 2S -0.00003 -0.00005 -0.00005 -0.00012 0.00029 101 2PX -0.00003 0.00000 -0.00006 -0.00013 0.00015 102 2PY -0.00001 -0.00001 -0.00004 -0.00004 -0.00001 103 2PZ 0.00002 -0.00002 0.00000 0.00020 -0.00027 104 3S 0.00039 0.00030 0.00051 -0.00023 -0.00029 105 3PX -0.00003 0.00012 0.00002 0.00054 -0.00141 106 3PY 0.00018 -0.00010 -0.00001 0.00019 -0.00084 107 3PZ -0.00044 0.00012 -0.00041 -0.00027 0.00056 108 4XX -0.00003 0.00000 -0.00003 -0.00006 0.00011 109 4YY 0.00000 -0.00001 -0.00002 -0.00010 0.00010 110 4ZZ 0.00000 -0.00003 0.00002 -0.00011 0.00016 111 4XY 0.00000 0.00000 -0.00002 -0.00001 -0.00005 112 4XZ 0.00003 -0.00001 0.00003 0.00001 -0.00003 113 4YZ -0.00001 0.00000 0.00001 0.00004 0.00003 114 12 H 1S 0.00009 0.00003 -0.00007 -0.00004 -0.00018 115 2S -0.00033 -0.00029 0.00010 -0.00027 -0.00023 116 13 H 1S -0.00003 -0.00002 0.00001 0.00005 0.00013 117 2S -0.00012 -0.00002 0.00012 0.00049 0.00083 118 14 H 1S -0.00009 0.00005 -0.00007 -0.00004 0.00018 119 2S 0.00028 -0.00035 0.00010 -0.00027 0.00023 120 15 H 1S 0.00002 -0.00002 0.00001 0.00005 -0.00013 121 2S 0.00012 -0.00004 0.00012 0.00049 -0.00082 122 16 C 1S -0.00002 0.00002 -0.00002 -0.00008 0.00004 123 2S -0.00009 0.00007 -0.00007 -0.00010 0.00006 124 2PX -0.00001 0.00000 -0.00002 -0.00007 0.00005 125 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00000 126 2PZ 0.00001 -0.00002 0.00001 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79 4YY -0.00122 80 4ZZ -0.00484 81 4XY 0.00766 82 4XZ 0.00371 83 4YZ 0.00696 84 10 C 1S 1.99220 85 2S 0.68132 86 2PX 0.72499 87 2PY 0.68460 88 2PZ 0.69614 89 3S 0.58935 90 3PX 0.33284 91 3PY 0.27010 92 3PZ 0.28727 93 4XX 0.00505 94 4YY -0.00217 95 4ZZ -0.00062 96 4XY 0.00716 97 4XZ 0.00968 98 4YZ 0.00762 99 11 C 1S 1.99220 100 2S 0.68132 101 2PX 0.72499 102 2PY 0.68460 103 2PZ 0.69614 104 3S 0.58934 105 3PX 0.33283 106 3PY 0.27009 107 3PZ 0.28727 108 4XX 0.00505 109 4YY -0.00217 110 4ZZ -0.00062 111 4XY 0.00716 112 4XZ 0.00969 113 4YZ 0.00762 114 12 H 1S 0.53199 115 2S 0.32147 116 13 H 1S 0.52953 117 2S 0.32409 118 14 H 1S 0.53199 119 2S 0.32147 120 15 H 1S 0.52953 121 2S 0.32409 122 16 C 1S 1.99191 123 2S 0.70501 124 2PX 0.64895 125 2PY 0.74795 126 2PZ 0.68315 127 3S 0.50002 128 3PX 0.32196 129 3PY 0.20203 130 3PZ 0.30110 131 4XX -0.01176 132 4YY 0.00155 133 4ZZ -0.00528 134 4XY 0.00869 135 4XZ 0.00540 136 4YZ 0.00997 137 17 H 1S 0.53307 138 2S 0.35110 139 18 C 1S 1.99191 140 2S 0.70501 141 2PX 0.64895 142 2PY 0.74795 143 2PZ 0.68315 144 3S 0.50002 145 3PX 0.32197 146 3PY 0.20203 147 3PZ 0.30110 148 4XX -0.01176 149 4YY 0.00155 150 4ZZ -0.00528 151 4XY 0.00869 152 4XZ 0.00540 153 4YZ 0.00997 154 19 H 1S 0.53307 155 2S 0.35110 156 20 C 1S 1.99262 157 2S 0.70383 158 2PX 0.61236 159 2PY 0.72535 160 2PZ 0.68244 161 3S 0.59619 162 3PX 0.32768 163 3PY 0.24310 164 3PZ 0.25795 165 4XX -0.01515 166 4YY 0.01157 167 4ZZ -0.00535 168 4XY 0.00395 169 4XZ 0.00662 170 4YZ 0.00631 171 21 H 1S 0.53359 172 2S 0.34361 173 22 C 1S 1.99262 174 2S 0.70383 175 2PX 0.61236 176 2PY 0.72535 177 2PZ 0.68244 178 3S 0.59620 179 3PX 0.32767 180 3PY 0.24311 181 3PZ 0.25795 182 4XX -0.01515 183 4YY 0.01157 184 4ZZ -0.00535 185 4XY 0.00395 186 4XZ 0.00662 187 4YZ 0.00631 188 23 H 1S 0.53359 189 2S 0.34361 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.669059 -0.058175 -0.058175 0.366221 0.005649 0.005649 2 C -0.058175 4.923716 0.490224 0.003982 0.381030 -0.042179 3 C -0.058175 0.490224 4.923718 0.003982 -0.042178 0.381029 4 H 0.366221 0.003982 0.003982 0.618319 0.000081 0.000081 5 H 0.005649 0.381030 -0.042178 0.000081 0.540700 -0.000191 6 H 0.005649 -0.042179 0.381029 0.000081 -0.000191 0.540698 7 H 0.360625 0.004887 0.004887 -0.072754 -0.000394 -0.000394 8 O 0.255655 0.230646 -0.039175 -0.035475 -0.036733 0.002500 9 O 0.255653 -0.039175 0.230646 -0.035475 0.002500 -0.036732 10 C -0.000448 -0.014420 -0.004119 0.000065 0.000286 0.000461 11 C -0.000447 -0.004121 -0.014421 0.000065 0.000461 0.000286 12 H -0.000292 0.000553 -0.010510 0.000259 -0.000050 0.000522 13 H -0.000014 0.000341 0.002064 -0.000002 0.000003 -0.000059 14 H -0.000292 -0.010507 0.000553 0.000259 0.000522 -0.000050 15 H -0.000014 0.002064 0.000341 -0.000002 -0.000059 0.000003 16 C -0.000126 -0.016897 -0.022836 0.000006 -0.004214 0.002106 17 H 0.000000 0.000631 -0.000074 0.000000 0.000298 0.000020 18 C -0.000126 -0.022834 -0.016893 0.000006 0.002106 -0.004214 19 H 0.000000 -0.000074 0.000631 0.000000 0.000020 0.000298 20 C 0.000261 -0.006324 0.109655 -0.000074 0.001041 -0.018626 21 H -0.000038 0.001099 -0.008901 0.000000 -0.000034 -0.000380 22 C 0.000261 0.109659 -0.006324 -0.000074 -0.018628 0.001041 23 H -0.000038 -0.008903 0.001100 0.000000 -0.000380 -0.000034 7 8 9 10 11 12 1 C 0.360625 0.255655 0.255653 -0.000448 -0.000447 -0.000292 2 C 0.004887 0.230646 -0.039175 -0.014420 -0.004121 0.000553 3 C 0.004887 -0.039175 0.230646 -0.004119 -0.014421 -0.010510 4 H -0.072754 -0.035475 -0.035475 0.000065 0.000065 0.000259 5 H -0.000394 -0.036733 0.002500 0.000286 0.000461 -0.000050 6 H -0.000394 0.002500 -0.036732 0.000461 0.000286 0.000522 7 H 0.665519 -0.050938 -0.050938 0.000523 0.000522 -0.001804 8 O -0.050938 8.190568 -0.042485 0.000320 -0.004497 0.000124 9 O -0.050938 -0.042485 8.190566 -0.004499 0.000320 0.013082 10 C 0.000523 0.000320 -0.004499 5.060587 0.333679 0.352745 11 C 0.000522 -0.004497 0.000320 0.333679 5.060581 -0.027674 12 H -0.001804 0.000124 0.013082 0.352745 -0.027674 0.605944 13 H 0.000088 -0.000028 0.000029 0.375820 -0.034061 -0.042569 14 H -0.001803 0.013079 0.000124 -0.027675 0.352748 -0.012411 15 H 0.000088 0.000029 -0.000028 -0.034060 0.375820 0.004405 16 C -0.000062 0.000580 0.000474 -0.031231 -0.023519 0.001074 17 H 0.000000 -0.000014 0.000001 -0.000156 0.005698 0.000017 18 C -0.000062 0.000474 0.000580 -0.023519 -0.031230 0.003493 19 H 0.000000 0.000001 -0.000014 0.005698 -0.000156 -0.000199 20 C 0.000714 -0.000388 -0.010796 0.374477 -0.033024 -0.033817 21 H 0.000009 -0.000011 0.000523 -0.051200 0.005215 -0.000666 22 C 0.000714 -0.010797 -0.000389 -0.033023 0.374476 0.001388 23 H 0.000009 0.000524 -0.000011 0.005215 -0.051200 -0.000156 13 14 15 16 17 18 1 C -0.000014 -0.000292 -0.000014 -0.000126 0.000000 -0.000126 2 C 0.000341 -0.010507 0.002064 -0.016897 0.000631 -0.022834 3 C 0.002064 0.000553 0.000341 -0.022836 -0.000074 -0.016893 4 H -0.000002 0.000259 -0.000002 0.000006 0.000000 0.000006 5 H 0.000003 0.000522 -0.000059 -0.004214 0.000298 0.002106 6 H -0.000059 -0.000050 0.000003 0.002106 0.000020 -0.004214 7 H 0.000088 -0.001803 0.000088 -0.000062 0.000000 -0.000062 8 O -0.000028 0.013079 0.000029 0.000580 -0.000014 0.000474 9 O 0.000029 0.000124 -0.000028 0.000474 0.000001 0.000580 10 C 0.375820 -0.027675 -0.034060 -0.031231 -0.000156 -0.023519 11 C -0.034061 0.352748 0.375820 -0.023519 0.005698 -0.031230 12 H -0.042569 -0.012411 0.004405 0.001074 0.000017 0.003493 13 H 0.602096 0.004405 -0.012447 0.001688 -0.000001 -0.005863 14 H 0.004405 0.605942 -0.042569 0.003493 -0.000199 0.001074 15 H -0.012447 -0.042569 0.602095 -0.005864 -0.000050 0.001688 16 C 0.001688 0.003493 -0.005864 4.906238 0.367131 0.509927 17 H -0.000001 -0.000199 -0.000050 0.367131 0.624219 -0.051751 18 C -0.005863 0.001074 0.001688 0.509927 -0.051751 4.906223 19 H -0.000050 0.000017 -0.000001 -0.051751 -0.007408 0.367130 20 C -0.039434 0.001389 0.002384 -0.043944 0.006077 0.553423 21 H -0.000657 -0.000156 -0.000112 0.007379 -0.000145 -0.042416 22 C 0.002384 -0.033815 -0.039435 0.553416 -0.052127 -0.043944 23 H -0.000112 -0.000666 -0.000656 -0.042416 -0.007995 0.007379 19 20 21 22 23 1 C 0.000000 0.000261 -0.000038 0.000261 -0.000038 2 C -0.000074 -0.006324 0.001099 0.109659 -0.008903 3 C 0.000631 0.109655 -0.008901 -0.006324 0.001100 4 H 0.000000 -0.000074 0.000000 -0.000074 0.000000 5 H 0.000020 0.001041 -0.000034 -0.018628 -0.000380 6 H 0.000298 -0.018626 -0.000380 0.001041 -0.000034 7 H 0.000000 0.000714 0.000009 0.000714 0.000009 8 O 0.000001 -0.000388 -0.000011 -0.010797 0.000524 9 O -0.000014 -0.010796 0.000523 -0.000389 -0.000011 10 C 0.005698 0.374477 -0.051200 -0.033023 0.005215 11 C -0.000156 -0.033024 0.005215 0.374476 -0.051200 12 H -0.000199 -0.033817 -0.000666 0.001388 -0.000156 13 H -0.000050 -0.039434 -0.000657 0.002384 -0.000112 14 H 0.000017 0.001389 -0.000156 -0.033815 -0.000666 15 H -0.000001 0.002384 -0.000112 -0.039435 -0.000656 16 C -0.051751 -0.043944 0.007379 0.553416 -0.042416 17 H -0.007408 0.006077 -0.000145 -0.052127 -0.007995 18 C 0.367130 0.553423 -0.042416 -0.043944 0.007379 19 H 0.624220 -0.052127 -0.007995 0.006077 -0.000145 20 C -0.052127 4.999262 0.361913 -0.022710 0.000137 21 H -0.007995 0.361913 0.613634 0.000137 -0.000004 22 C 0.006077 -0.022710 0.000137 4.999273 0.361914 23 H -0.000145 0.000137 -0.000004 0.361914 0.613633 Mulliken charges: 1 1 C 0.199153 2 C 0.074774 3 C 0.074774 4 H 0.150529 5 H 0.168164 6 H 0.168163 7 H 0.140561 8 O -0.473958 9 O -0.473957 10 C -0.285526 11 C -0.285522 12 H 0.146541 13 H 0.146377 14 H 0.146538 15 H 0.146378 16 C -0.110653 17 H 0.115826 18 C -0.110654 19 H 0.115827 20 C -0.149469 21 H 0.122803 22 C -0.149473 23 H 0.122805 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.490243 2 C 0.242938 3 C 0.242938 8 O -0.473958 9 O -0.473957 10 C 0.007391 11 C 0.007394 16 C 0.005173 18 C 0.005173 20 C -0.026666 22 C -0.026668 APT charges: 1 1 C 0.788454 2 C 0.345736 3 C 0.345737 4 H -0.078367 5 H 0.008164 6 H 0.008165 7 H -0.070691 8 O -0.678492 9 O -0.678503 10 C 0.068939 11 C 0.068943 12 H -0.021292 13 H -0.041894 14 H -0.021295 15 H -0.041895 16 C -0.099199 17 H 0.001912 18 C -0.099179 19 H 0.001911 20 C 0.123509 21 H -0.027092 22 C 0.123518 23 H -0.027090 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.639395 2 C 0.353901 3 C 0.353902 8 O -0.678492 9 O -0.678503 10 C 0.005753 11 C 0.005753 16 C -0.097287 18 C -0.097267 20 C 0.096417 22 C 0.096428 Electronic spatial extent (au): = 1462.8806 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2912 Y= 0.0000 Z= -0.2505 Tot= 0.3841 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0613 YY= -66.2575 ZZ= -61.0980 XY= 0.0000 XZ= 2.5920 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5890 YY= -1.7852 ZZ= 3.3743 XY= 0.0000 XZ= 2.5920 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3331 YYY= -0.0004 ZZZ= -4.5892 XYY= -4.5858 XXY= 0.0004 XXZ= 2.3228 XZZ= 4.2931 YZZ= 0.0001 YYZ= -4.6297 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3554 YYYY= -454.0213 ZZZZ= -400.8060 XXXY= 0.0004 XXXZ= 25.2434 YYYX= -0.0006 YYYZ= 0.0004 ZZZX= -1.4209 ZZZY= -0.0006 XXYY= -270.3076 XXZZ= -230.4602 YYZZ= -137.0168 XXYZ= 0.0005 YYXZ= 2.4751 ZZXY= -0.0001 N-N= 6.505330628647D+02 E-N=-2.466034675906D+03 KE= 4.958567174023D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176835 29.026208 2 O -19.176831 29.026294 3 O -10.292297 15.888379 4 O -10.238598 15.880970 5 O -10.238016 15.892084 6 O -10.186435 15.890011 7 O -10.186413 15.884503 8 O -10.180368 15.882764 9 O -10.180192 15.889178 10 O -10.169363 15.876087 11 O -10.168861 15.885790 12 O -1.107169 2.296510 13 O -1.013195 2.785727 14 O -0.829083 1.400528 15 O -0.765909 1.721689 16 O -0.733695 1.473751 17 O -0.728676 1.513929 18 O -0.643758 1.895230 19 O -0.614530 1.756561 20 O -0.603988 1.457184 21 O -0.584675 1.408521 22 O -0.532373 1.336094 23 O -0.511536 1.178830 24 O -0.494177 0.996019 25 O -0.470195 1.352495 26 O -0.446713 1.573908 27 O -0.443552 1.142791 28 O -0.441050 1.573972 29 O -0.405579 1.357444 30 O -0.397902 1.212977 31 O -0.389633 1.719184 32 O -0.384146 1.292275 33 O -0.373286 1.574933 34 O -0.355257 2.366885 35 O -0.348816 1.413643 36 O -0.328580 1.796854 37 O -0.319424 1.470115 38 O -0.317078 1.391308 39 O -0.286258 1.368467 40 O -0.198004 1.279522 41 O -0.185597 1.798743 42 V -0.006986 1.479531 43 V 0.010187 1.673707 44 V 0.083784 0.940034 45 V 0.112324 0.984460 46 V 0.119132 1.770427 47 V 0.122472 1.842666 48 V 0.123160 1.000004 49 V 0.135170 1.073444 50 V 0.144245 1.535428 51 V 0.145259 1.041207 52 V 0.163940 1.653321 53 V 0.171443 1.388443 54 V 0.177647 1.367761 55 V 0.192699 1.270980 56 V 0.197768 2.353262 57 V 0.203002 1.219673 58 V 0.228871 1.314601 59 V 0.236119 1.143557 60 V 0.242718 1.412521 61 V 0.249117 1.439817 62 V 0.304390 1.683469 63 V 0.313626 1.479595 64 V 0.326618 1.752238 65 V 0.370135 2.525693 66 V 0.432160 1.929594 67 V 0.473980 1.814285 68 V 0.477973 1.842652 69 V 0.491399 1.616004 70 V 0.508302 2.036342 71 V 0.523168 2.095557 72 V 0.546530 2.522647 73 V 0.547873 1.755774 74 V 0.548669 2.108142 75 V 0.568904 2.371514 76 V 0.579347 2.171888 77 V 0.607436 2.323836 78 V 0.613355 1.950981 79 V 0.618228 1.942447 80 V 0.636306 2.358897 81 V 0.663091 2.521670 82 V 0.678634 2.532034 83 V 0.712831 2.399504 84 V 0.722928 2.418495 85 V 0.740943 2.512540 86 V 0.751901 2.579594 87 V 0.775360 2.174427 88 V 0.795752 2.393723 89 V 0.798774 2.614827 90 V 0.810697 2.533167 91 V 0.828476 2.500809 92 V 0.842090 2.285706 93 V 0.854433 2.766061 94 V 0.864506 2.706419 95 V 0.880608 2.597121 96 V 0.884453 2.489102 97 V 0.885198 2.710983 98 V 0.887090 2.868338 99 V 0.898055 2.577258 100 V 0.913840 2.700579 101 V 0.937169 2.656014 102 V 0.940299 2.589386 103 V 0.951232 2.714959 104 V 1.007937 2.256273 105 V 1.014394 2.336120 106 V 1.022960 2.836236 107 V 1.027239 2.465122 108 V 1.092085 3.076110 109 V 1.099201 2.654249 110 V 1.114146 2.823435 111 V 1.149211 2.615999 112 V 1.151855 2.999963 113 V 1.189447 2.470874 114 V 1.204050 2.548118 115 V 1.251270 2.394751 116 V 1.264398 2.522642 117 V 1.367270 2.620172 118 V 1.370443 2.851784 119 V 1.398335 2.557571 120 V 1.427077 2.655325 121 V 1.432161 2.569735 122 V 1.438592 2.643704 123 V 1.475740 2.604530 124 V 1.492044 2.727388 125 V 1.526425 2.731797 126 V 1.585285 2.729114 127 V 1.639983 2.848153 128 V 1.661086 2.867819 129 V 1.720437 2.847507 130 V 1.723417 2.956263 131 V 1.758456 2.890048 132 V 1.770893 3.084047 133 V 1.794192 3.089686 134 V 1.860012 3.080350 135 V 1.877776 3.223077 136 V 1.885339 3.369060 137 V 1.908419 3.243898 138 V 1.935612 3.247699 139 V 1.958247 3.419533 140 V 1.976516 3.549593 141 V 1.978374 3.699520 142 V 1.981020 3.551452 143 V 2.000540 3.502513 144 V 2.019370 3.666321 145 V 2.041583 3.521357 146 V 2.088895 3.490918 147 V 2.120237 3.689743 148 V 2.140820 3.517856 149 V 2.160224 3.640688 150 V 2.230107 3.505947 151 V 2.254876 3.549623 152 V 2.262030 3.557644 153 V 2.279882 3.600171 154 V 2.291940 3.680066 155 V 2.309599 3.817634 156 V 2.318543 3.601893 157 V 2.371181 3.779163 158 V 2.401510 3.844973 159 V 2.434366 3.875126 160 V 2.448091 3.771401 161 V 2.451439 3.854175 162 V 2.484077 3.927508 163 V 2.522268 3.909297 164 V 2.545385 4.007298 165 V 2.598902 4.362548 166 V 2.627404 4.427862 167 V 2.645180 4.262194 168 V 2.675689 4.223217 169 V 2.692961 4.304455 170 V 2.694418 4.369072 171 V 2.736157 4.291620 172 V 2.765933 4.303064 173 V 2.803889 4.577628 174 V 2.866863 4.485894 175 V 2.879939 4.651900 176 V 2.944566 4.768116 177 V 3.105771 4.916566 178 V 3.131192 4.838743 179 V 4.006238 10.862519 180 V 4.105768 10.794564 181 V 4.127666 10.147708 182 V 4.252017 10.394685 183 V 4.268091 10.250137 184 V 4.362064 10.479356 185 V 4.370178 10.258840 186 V 4.448573 10.340547 187 V 4.489349 10.367748 188 V 4.649656 10.705343 189 V 4.874518 11.552598 Total kinetic energy from orbitals= 4.958567174023D+02 Exact polarizability: 121.188 0.000 96.577 6.401 0.000 86.090 Approx polarizability: 204.011 0.001 180.117 8.212 -0.001 127.239 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -528.8212 -6.6005 0.0006 0.0006 0.0008 1.2873 Low frequencies --- 12.4812 98.5199 123.2441 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.6077457 5.1133948 9.0131890 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -528.8211 98.5151 123.2406 Red. masses -- 6.9480 4.2689 2.4720 Frc consts -- 1.1448 0.0244 0.0221 IR Inten -- 0.4124 0.0098 10.1007 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.01 0.00 0.18 0.00 0.18 0.00 -0.15 2 6 0.28 0.10 -0.20 0.05 -0.06 0.06 0.00 0.00 0.02 3 6 0.28 -0.10 -0.20 -0.05 -0.06 -0.06 0.00 0.00 0.02 4 1 0.04 0.00 0.01 0.00 0.18 0.00 0.11 0.00 -0.63 5 1 -0.23 -0.15 0.19 0.07 -0.18 0.15 0.04 0.00 0.01 6 1 -0.23 0.15 0.19 -0.07 -0.18 -0.15 0.04 0.00 0.01 7 1 0.04 0.00 0.01 0.00 0.30 0.00 0.67 0.00 -0.06 8 8 0.03 -0.02 0.03 0.03 0.08 0.15 -0.09 -0.01 0.13 9 8 0.03 0.02 0.03 -0.03 0.08 -0.15 -0.09 0.01 0.13 10 6 0.00 0.00 -0.02 0.07 -0.15 0.02 0.03 0.00 -0.04 11 6 0.00 0.00 -0.02 -0.07 -0.15 -0.02 0.03 0.00 -0.04 12 1 0.03 0.01 -0.14 0.09 -0.24 0.08 0.04 -0.01 -0.08 13 1 0.11 -0.02 0.10 0.07 -0.10 -0.02 0.06 0.01 -0.02 14 1 0.03 -0.01 -0.14 -0.09 -0.24 -0.08 0.04 0.01 -0.08 15 1 0.11 0.02 0.10 -0.07 -0.10 0.02 0.06 -0.01 -0.02 16 6 -0.01 -0.06 0.03 -0.08 0.09 -0.02 -0.02 0.00 -0.02 17 1 0.16 0.01 -0.14 -0.14 0.17 -0.03 -0.03 0.00 -0.01 18 6 -0.01 0.06 0.03 0.08 0.09 0.02 -0.02 0.00 -0.02 19 1 0.16 -0.01 -0.14 0.14 0.17 0.03 -0.03 0.00 -0.01 20 6 -0.33 0.08 0.14 0.19 -0.06 0.01 -0.01 0.00 -0.03 21 1 -0.16 0.06 0.05 0.31 -0.06 0.07 -0.02 0.00 -0.03 22 6 -0.33 -0.08 0.14 -0.19 -0.06 -0.01 -0.01 0.00 -0.03 23 1 -0.16 -0.06 0.05 -0.31 -0.06 -0.07 -0.02 0.00 -0.03 4 5 6 A A A Frequencies -- 135.1339 173.0493 200.0810 Red. masses -- 4.5137 4.0376 1.8499 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0262 0.4444 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.19 0.00 0.15 0.00 0.00 0.00 2 6 -0.06 -0.07 0.09 0.02 0.00 -0.09 0.01 0.02 0.00 3 6 0.06 -0.07 -0.09 0.02 0.00 -0.09 -0.01 0.02 0.00 4 1 0.00 -0.06 0.00 -0.17 0.00 0.27 0.00 0.05 0.00 5 1 0.09 -0.09 0.06 0.09 -0.01 -0.10 0.00 0.03 -0.01 6 1 -0.09 -0.09 -0.06 0.09 0.01 -0.10 0.00 0.03 0.01 7 1 0.00 0.21 0.00 -0.30 0.00 0.13 0.00 -0.05 0.00 8 8 -0.08 -0.02 0.18 -0.12 0.00 0.09 0.04 0.01 -0.05 9 8 0.08 -0.02 -0.18 -0.12 0.00 0.09 -0.04 0.01 0.05 10 6 0.03 -0.01 0.05 0.21 0.00 -0.11 0.16 0.01 -0.05 11 6 -0.03 -0.01 -0.05 0.21 0.00 -0.11 -0.16 0.01 0.05 12 1 0.10 -0.05 -0.13 0.24 0.02 -0.23 0.31 -0.16 -0.31 13 1 0.20 -0.04 0.23 0.30 -0.01 -0.02 0.42 0.21 0.10 14 1 -0.10 -0.05 0.13 0.24 -0.02 -0.23 -0.31 -0.16 0.31 15 1 -0.20 -0.04 -0.23 0.30 0.01 -0.02 -0.42 0.21 -0.10 16 6 0.08 0.02 -0.08 -0.05 0.00 0.06 0.02 -0.03 -0.02 17 1 0.16 0.05 -0.15 -0.15 0.00 0.13 0.06 -0.02 -0.06 18 6 -0.08 0.02 0.08 -0.05 0.00 0.06 -0.02 -0.03 0.02 19 1 -0.16 0.05 0.15 -0.15 0.00 0.13 -0.06 -0.02 0.06 20 6 -0.21 0.07 0.16 0.04 0.00 -0.06 0.00 -0.02 -0.01 21 1 -0.28 0.08 0.22 0.04 0.00 -0.07 -0.03 -0.01 -0.02 22 6 0.21 0.07 -0.16 0.04 0.00 -0.06 0.00 -0.02 0.01 23 1 0.28 0.08 -0.22 0.04 0.00 -0.07 0.03 -0.01 0.02 7 8 9 A A A Frequencies -- 244.2538 278.3670 369.6555 Red. masses -- 6.9582 4.5426 3.0234 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3914 0.2555 0.6299 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.13 0.00 0.05 0.00 0.00 0.01 2 6 0.12 -0.25 0.00 0.05 -0.01 0.12 -0.12 0.00 0.16 3 6 -0.12 -0.25 0.00 0.05 0.01 0.12 -0.12 0.00 0.16 4 1 0.00 0.35 0.00 0.14 0.00 0.13 0.01 0.00 0.07 5 1 0.22 -0.31 0.01 0.08 0.03 0.07 -0.18 0.01 0.17 6 1 -0.22 -0.31 -0.01 0.08 -0.03 0.07 -0.18 -0.01 0.17 7 1 0.00 -0.08 0.00 0.04 0.00 0.04 -0.05 0.00 0.00 8 8 0.31 -0.06 -0.10 0.17 0.01 -0.01 0.03 0.01 -0.03 9 8 -0.31 -0.06 0.10 0.17 -0.01 -0.01 0.03 -0.01 -0.03 10 6 -0.04 0.08 0.05 0.00 0.00 -0.11 0.13 0.00 -0.04 11 6 0.04 0.08 -0.05 0.00 0.00 -0.11 0.13 0.00 -0.04 12 1 -0.05 0.10 0.06 0.01 0.00 -0.14 0.19 0.01 -0.28 13 1 -0.05 0.00 0.07 0.02 -0.01 -0.09 0.32 0.00 0.15 14 1 0.05 0.10 -0.06 0.01 0.00 -0.14 0.19 -0.01 -0.28 15 1 0.05 0.00 -0.07 0.02 0.01 -0.09 0.32 0.00 0.15 16 6 0.02 0.12 -0.03 -0.25 0.00 0.08 0.04 0.00 -0.12 17 1 0.02 0.14 -0.05 -0.46 0.00 0.23 0.15 -0.02 -0.18 18 6 -0.02 0.12 0.03 -0.25 0.00 0.08 0.04 0.00 -0.12 19 1 -0.02 0.14 0.05 -0.46 0.00 0.23 0.15 0.02 -0.18 20 6 -0.06 0.10 0.08 -0.05 -0.01 -0.10 -0.12 0.01 0.04 21 1 0.00 0.09 0.06 -0.08 -0.01 -0.12 -0.20 0.03 0.08 22 6 0.06 0.10 -0.08 -0.05 0.01 -0.10 -0.12 -0.01 0.04 23 1 0.00 0.09 -0.06 -0.08 0.01 -0.12 -0.20 -0.03 0.08 10 11 12 A A A Frequencies -- 507.8305 539.4781 592.9182 Red. masses -- 4.7173 4.0279 3.8953 Frc consts -- 0.7168 0.6907 0.8068 IR Inten -- 6.5675 0.8391 0.0386 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 2 6 -0.20 0.00 0.17 0.00 0.00 -0.03 0.19 0.00 -0.18 3 6 0.20 0.00 -0.17 0.00 0.00 0.03 -0.19 0.00 0.18 4 1 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 5 1 -0.13 0.03 0.12 0.10 0.05 -0.11 0.24 0.04 -0.23 6 1 0.13 0.03 -0.12 -0.10 0.05 0.11 -0.24 0.04 0.23 7 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.01 0.00 8 8 0.06 0.03 -0.06 -0.01 0.01 0.01 -0.05 -0.03 0.06 9 8 -0.06 0.03 0.06 0.01 0.01 -0.01 0.05 -0.03 -0.06 10 6 -0.02 -0.11 -0.05 0.03 0.15 0.16 -0.01 -0.06 -0.04 11 6 0.02 -0.11 0.05 -0.03 0.15 -0.16 0.01 -0.06 0.04 12 1 0.02 -0.10 -0.17 0.08 0.09 0.12 0.05 -0.08 -0.25 13 1 0.10 -0.10 0.06 0.09 0.09 0.25 0.17 -0.03 0.11 14 1 -0.02 -0.10 0.17 -0.08 0.09 -0.12 -0.05 -0.08 0.25 15 1 -0.10 -0.10 -0.06 -0.09 0.09 -0.25 -0.17 -0.03 -0.11 16 6 -0.14 0.04 0.20 -0.21 -0.14 0.00 -0.04 0.06 0.16 17 1 -0.31 -0.03 0.37 -0.45 -0.05 0.11 -0.18 -0.04 0.33 18 6 0.14 0.04 -0.20 0.21 -0.14 0.00 0.04 0.06 -0.16 19 1 0.31 -0.03 -0.37 0.45 -0.05 -0.11 0.18 -0.04 -0.33 20 6 -0.11 0.05 0.02 0.02 -0.03 0.14 -0.10 0.04 -0.01 21 1 0.03 0.03 0.06 -0.01 -0.05 -0.10 0.05 0.02 0.02 22 6 0.11 0.05 -0.02 -0.02 -0.03 -0.14 0.10 0.03 0.01 23 1 -0.03 0.03 -0.06 0.01 -0.05 0.10 -0.05 0.02 -0.02 13 14 15 A A A Frequencies -- 595.6405 707.3934 745.7557 Red. masses -- 5.4318 1.2350 5.6447 Frc consts -- 1.1354 0.3641 1.8496 IR Inten -- 0.8943 31.6003 1.8727 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.02 0.00 -0.01 0.13 0.00 0.13 2 6 -0.05 0.02 0.07 0.01 0.02 0.03 -0.09 0.02 -0.09 3 6 -0.05 -0.02 0.07 0.01 -0.02 0.03 -0.09 -0.02 -0.09 4 1 -0.01 0.00 -0.01 -0.02 0.00 -0.01 0.15 0.00 0.10 5 1 -0.20 0.00 0.14 -0.26 -0.06 0.19 0.14 -0.22 0.04 6 1 -0.20 0.00 0.14 -0.26 0.06 0.19 0.14 0.22 0.04 7 1 -0.02 0.00 -0.01 -0.03 0.00 -0.02 0.26 0.00 0.18 8 8 -0.01 0.00 -0.01 -0.01 -0.04 0.00 0.00 0.36 0.00 9 8 -0.01 0.00 -0.01 -0.01 0.04 0.00 0.00 -0.36 0.00 10 6 -0.05 0.05 -0.20 0.00 0.00 -0.02 -0.02 0.01 0.00 11 6 -0.05 -0.05 -0.20 0.00 0.00 -0.02 -0.02 -0.01 0.00 12 1 -0.09 -0.04 0.04 0.00 0.02 -0.02 0.03 -0.04 -0.07 13 1 -0.14 -0.11 -0.20 -0.01 -0.01 -0.02 0.05 0.04 0.05 14 1 -0.09 0.04 0.04 0.00 -0.02 -0.02 0.03 0.04 -0.07 15 1 -0.14 0.11 -0.20 -0.01 0.01 -0.02 0.05 -0.04 0.05 16 6 0.14 -0.03 0.17 -0.04 -0.02 0.04 -0.03 -0.01 0.04 17 1 0.03 0.21 0.08 0.31 0.03 -0.24 0.27 0.07 -0.22 18 6 0.14 0.03 0.17 -0.04 0.02 0.04 -0.03 0.01 0.04 19 1 0.03 -0.21 0.08 0.31 -0.03 -0.24 0.27 -0.07 -0.22 20 6 0.02 0.31 -0.02 0.01 -0.05 -0.01 -0.01 0.01 0.01 21 1 0.04 0.30 -0.09 0.39 -0.11 -0.24 0.20 -0.02 -0.13 22 6 0.02 -0.31 -0.02 0.01 0.05 -0.01 -0.01 -0.01 0.01 23 1 0.04 -0.30 -0.09 0.39 0.11 -0.24 0.20 0.02 -0.13 16 17 18 A A A Frequencies -- 782.8940 811.9929 834.9192 Red. masses -- 1.2027 1.8122 1.4812 Frc consts -- 0.4343 0.7040 0.6083 IR Inten -- 8.7264 0.0033 19.2701 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.03 0.00 2 6 -0.01 -0.02 0.00 0.08 0.07 0.02 -0.08 -0.06 -0.05 3 6 -0.01 0.02 0.00 -0.08 0.07 -0.02 0.08 -0.06 0.05 4 1 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.08 0.00 5 1 0.36 0.21 -0.32 -0.18 -0.05 0.21 0.36 0.21 -0.42 6 1 0.37 -0.21 -0.32 0.18 -0.05 -0.21 -0.36 0.21 0.42 7 1 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 0.06 0.00 8 8 0.01 -0.03 0.00 0.04 -0.05 0.03 0.00 0.01 0.01 9 8 0.01 0.03 0.00 -0.04 -0.05 -0.03 0.00 0.01 -0.01 10 6 -0.03 0.03 0.02 0.03 -0.02 -0.03 0.02 -0.01 -0.06 11 6 -0.03 -0.03 0.02 -0.03 -0.02 0.03 -0.02 -0.01 0.06 12 1 0.07 -0.09 -0.16 0.00 -0.04 0.10 -0.03 0.01 0.05 13 1 0.15 0.12 0.15 -0.06 -0.03 -0.11 -0.07 0.02 -0.15 14 1 0.07 0.09 -0.16 0.00 -0.04 -0.10 0.03 0.01 -0.05 15 1 0.15 -0.12 0.15 0.06 -0.03 0.11 0.07 0.02 0.15 16 6 -0.03 0.00 0.03 -0.10 -0.04 0.02 -0.06 -0.01 0.00 17 1 0.22 0.09 -0.21 0.15 0.00 -0.17 0.14 0.04 -0.18 18 6 -0.03 0.00 0.03 0.10 -0.04 -0.02 0.06 -0.01 0.00 19 1 0.22 -0.09 -0.21 -0.15 0.00 0.17 -0.14 0.04 0.18 20 6 -0.02 0.05 0.00 0.02 0.06 -0.01 0.02 0.02 -0.01 21 1 0.06 0.03 -0.08 -0.47 0.14 0.25 -0.17 0.05 0.10 22 6 -0.02 -0.05 0.00 -0.02 0.06 0.01 -0.02 0.02 0.01 23 1 0.06 -0.03 -0.08 0.47 0.14 -0.25 0.17 0.05 -0.10 19 20 21 A A A Frequencies -- 840.1781 855.6448 875.8238 Red. masses -- 2.2463 1.4310 3.2617 Frc consts -- 0.9342 0.6173 1.4741 IR Inten -- 0.0201 0.2016 20.3571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.12 0.00 2 6 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.17 0.08 3 6 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.17 -0.08 4 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.16 0.00 5 1 0.04 0.04 -0.03 -0.18 -0.12 0.16 0.35 0.38 -0.20 6 1 0.04 -0.04 -0.03 -0.18 0.12 0.16 -0.35 0.38 0.20 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 8 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 9 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 10 6 0.11 0.14 0.10 -0.05 0.06 0.08 -0.02 0.01 -0.01 11 6 0.11 -0.14 0.10 -0.05 -0.06 0.08 0.02 0.01 0.01 12 1 -0.08 0.41 0.35 0.13 -0.18 -0.17 -0.01 0.04 -0.05 13 1 -0.21 -0.15 -0.06 0.22 0.31 0.21 0.00 0.03 0.00 14 1 -0.08 -0.41 0.35 0.13 0.18 -0.17 0.01 0.04 0.05 15 1 -0.21 0.15 -0.06 0.22 -0.31 0.21 0.00 0.03 0.00 16 6 -0.05 -0.01 -0.05 0.02 -0.01 -0.04 0.04 0.02 -0.03 17 1 -0.03 0.02 -0.09 -0.26 0.01 0.14 -0.13 0.01 0.10 18 6 -0.05 0.01 -0.05 0.02 0.01 -0.04 -0.04 0.02 0.03 19 1 -0.03 -0.02 -0.09 -0.26 -0.01 0.14 0.13 0.01 -0.10 20 6 -0.03 0.08 -0.05 0.02 0.05 -0.05 0.00 -0.04 0.01 21 1 -0.01 0.07 -0.24 0.14 0.03 -0.18 0.21 -0.07 -0.09 22 6 -0.03 -0.08 -0.05 0.02 -0.05 -0.05 0.00 -0.04 -0.01 23 1 -0.01 -0.07 -0.24 0.14 -0.03 -0.18 -0.21 -0.07 0.09 22 23 24 A A A Frequencies -- 924.8032 948.6837 961.8723 Red. masses -- 2.2214 3.1666 1.2944 Frc consts -- 1.1194 1.6791 0.7056 IR Inten -- 0.6115 48.4178 1.5862 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.00 0.00 0.32 0.00 -0.01 0.00 -0.01 2 6 -0.03 0.00 -0.01 -0.04 0.01 -0.03 0.00 0.03 0.03 3 6 0.03 0.00 0.01 0.04 0.01 0.03 0.00 -0.03 0.03 4 1 0.00 0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 5 1 0.01 0.10 -0.11 -0.39 0.20 -0.06 0.12 0.20 -0.15 6 1 -0.01 0.10 0.11 0.39 0.20 0.06 0.12 -0.20 -0.15 7 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.02 0.00 -0.01 8 8 0.01 -0.04 0.01 -0.03 -0.16 -0.03 -0.01 0.02 -0.01 9 8 -0.01 -0.04 -0.01 0.03 -0.16 0.03 -0.01 -0.02 -0.01 10 6 0.05 -0.04 0.14 -0.01 0.01 -0.04 0.00 -0.04 -0.02 11 6 -0.05 -0.04 -0.14 0.01 0.01 0.04 0.00 0.04 -0.02 12 1 0.09 -0.24 0.28 -0.02 0.06 -0.06 -0.03 0.01 0.01 13 1 0.05 -0.20 0.21 0.00 0.05 -0.05 -0.02 -0.15 0.02 14 1 -0.09 -0.24 -0.28 0.02 0.06 0.06 -0.03 -0.01 0.01 15 1 -0.05 -0.20 -0.21 0.00 0.05 0.05 -0.02 0.15 0.02 16 6 0.04 -0.04 0.04 0.02 0.01 -0.04 0.03 -0.03 -0.04 17 1 0.22 -0.24 0.07 -0.22 0.03 0.11 -0.24 -0.10 0.20 18 6 -0.04 -0.04 -0.04 -0.02 0.01 0.04 0.03 0.03 -0.04 19 1 -0.22 -0.24 -0.07 0.22 0.03 -0.11 -0.24 0.10 0.20 20 6 0.02 0.12 -0.09 0.00 -0.03 0.02 -0.05 0.01 0.06 21 1 0.05 0.11 -0.25 -0.06 -0.02 0.08 0.50 -0.07 -0.15 22 6 -0.02 0.12 0.09 0.00 -0.03 -0.02 -0.05 -0.01 0.06 23 1 -0.05 0.11 0.25 0.06 -0.02 -0.08 0.50 0.07 -0.15 25 26 27 A A A Frequencies -- 962.4941 1007.0706 1012.0955 Red. masses -- 1.7863 5.4125 1.7601 Frc consts -- 0.9750 3.2342 1.0623 IR Inten -- 12.9723 19.6638 7.3889 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.27 0.00 0.27 0.00 -0.02 0.00 2 6 0.01 -0.01 -0.01 -0.21 -0.06 -0.18 -0.02 -0.02 0.01 3 6 -0.01 -0.01 0.01 -0.21 0.06 -0.18 0.02 -0.02 -0.01 4 1 0.00 -0.06 0.00 0.27 0.00 0.26 0.00 -0.02 0.00 5 1 0.07 -0.04 -0.01 -0.15 -0.24 -0.08 0.08 0.01 -0.05 6 1 -0.07 -0.04 0.01 -0.15 0.24 -0.08 -0.08 0.01 0.05 7 1 0.00 -0.03 0.00 0.26 0.00 0.27 0.00 0.00 0.00 8 8 0.00 0.02 0.00 0.05 -0.16 0.02 0.01 0.01 0.00 9 8 0.00 0.02 0.00 0.05 0.16 0.02 -0.01 0.01 0.00 10 6 0.02 -0.04 -0.06 0.01 -0.02 -0.01 0.02 0.03 0.08 11 6 -0.02 -0.04 0.06 0.01 0.02 -0.01 -0.02 0.03 -0.08 12 1 -0.02 -0.06 0.09 -0.02 0.04 0.00 0.04 0.01 0.05 13 1 -0.06 -0.08 -0.12 -0.04 -0.12 0.00 0.01 0.05 0.06 14 1 0.02 -0.06 -0.09 -0.02 -0.04 0.00 -0.04 0.01 -0.05 15 1 0.06 -0.08 0.12 -0.04 0.12 0.00 -0.01 0.05 -0.06 16 6 0.03 -0.04 -0.12 0.00 -0.01 -0.03 0.08 0.06 0.05 17 1 -0.51 -0.13 0.33 -0.09 -0.01 0.04 -0.15 -0.02 0.27 18 6 -0.03 -0.04 0.12 0.00 0.01 -0.03 -0.08 0.06 -0.05 19 1 0.51 -0.13 -0.33 -0.09 0.01 0.04 0.15 -0.02 -0.27 20 6 0.01 0.10 -0.02 -0.02 0.03 0.04 0.05 -0.09 -0.04 21 1 -0.13 0.11 -0.01 0.23 0.00 -0.02 -0.49 0.00 0.33 22 6 -0.01 0.10 0.02 -0.02 -0.03 0.04 -0.05 -0.09 0.04 23 1 0.13 0.11 0.01 0.23 0.00 -0.02 0.49 0.00 -0.33 28 29 30 A A A Frequencies -- 1022.2372 1053.6316 1071.1438 Red. masses -- 2.7683 1.9941 2.0400 Frc consts -- 1.7044 1.3043 1.3790 IR Inten -- 5.1887 5.9469 96.9607 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.03 0.00 0.02 0.00 0.12 0.00 0.13 2 6 0.01 -0.02 0.00 0.03 0.01 0.03 0.04 0.11 0.03 3 6 0.01 0.02 0.00 -0.03 0.01 -0.03 0.04 -0.11 0.03 4 1 -0.03 0.00 -0.03 0.00 -0.02 0.00 0.12 0.00 0.11 5 1 -0.01 -0.13 0.09 0.06 0.00 0.03 -0.29 0.50 -0.16 6 1 -0.01 0.13 0.09 -0.06 0.00 -0.03 -0.29 -0.50 -0.16 7 1 -0.01 0.00 -0.02 0.00 -0.05 0.00 0.09 0.00 0.11 8 8 0.01 0.00 0.01 -0.02 -0.01 -0.01 -0.08 0.00 -0.06 9 8 0.01 0.00 0.01 0.02 -0.01 0.01 -0.08 0.00 -0.06 10 6 0.03 -0.15 0.06 0.17 0.01 -0.01 0.01 -0.01 0.02 11 6 0.03 0.15 0.06 -0.17 0.01 0.01 0.01 0.01 0.02 12 1 0.05 -0.32 0.23 -0.02 0.13 0.44 0.03 -0.10 0.06 13 1 0.03 -0.17 0.06 -0.25 -0.05 -0.38 0.00 0.12 -0.05 14 1 0.05 0.32 0.23 0.02 0.13 -0.44 0.03 0.10 0.06 15 1 0.03 0.17 0.06 0.25 -0.05 0.38 0.00 -0.12 -0.05 16 6 -0.11 -0.11 -0.07 0.03 0.02 0.06 -0.01 -0.03 0.00 17 1 0.03 -0.07 -0.21 0.00 0.01 0.08 0.05 -0.08 -0.01 18 6 -0.11 0.11 -0.07 -0.03 0.02 -0.06 -0.01 0.03 0.00 19 1 0.03 0.07 -0.21 0.00 0.01 -0.08 0.05 0.08 -0.01 20 6 0.05 0.13 -0.02 -0.07 -0.04 0.05 0.03 0.00 -0.04 21 1 0.15 0.17 0.33 0.13 -0.07 -0.06 -0.14 0.03 0.08 22 6 0.05 -0.13 -0.02 0.07 -0.04 -0.05 0.03 0.00 -0.04 23 1 0.15 -0.17 0.33 -0.13 -0.07 0.06 -0.14 -0.03 0.08 31 32 33 A A A Frequencies -- 1095.3064 1111.4549 1158.1906 Red. masses -- 3.1550 1.7231 1.4830 Frc consts -- 2.2301 1.2541 1.1721 IR Inten -- 0.6399 0.6255 6.9894 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.01 0.00 0.01 -0.12 0.00 0.14 2 6 0.13 0.00 0.21 0.01 0.01 0.00 0.02 -0.01 0.01 3 6 -0.13 0.00 -0.21 0.01 -0.01 0.00 0.02 0.01 0.01 4 1 0.00 -0.16 0.00 0.01 0.00 0.01 -0.27 0.00 -0.65 5 1 0.58 0.12 -0.04 -0.03 0.03 0.00 0.02 -0.01 0.01 6 1 -0.58 0.12 0.04 -0.03 -0.03 0.00 0.02 0.01 0.01 7 1 0.00 -0.19 0.00 0.01 0.00 0.01 0.61 0.00 0.29 8 8 -0.10 -0.04 -0.10 -0.01 0.00 0.00 0.02 -0.01 -0.05 9 8 0.10 -0.04 0.10 -0.01 0.00 0.00 0.02 0.01 -0.05 10 6 -0.04 0.00 0.01 0.02 -0.11 0.05 0.00 0.00 0.00 11 6 0.04 0.00 -0.01 0.02 0.11 0.05 0.00 0.00 0.00 12 1 0.01 -0.05 -0.09 0.01 -0.16 0.12 -0.01 0.03 -0.02 13 1 0.05 0.01 0.08 0.03 -0.24 0.11 0.01 -0.03 0.02 14 1 -0.01 -0.05 0.09 0.01 0.16 0.12 -0.01 -0.03 -0.02 15 1 -0.05 0.01 -0.08 0.03 0.24 0.11 0.01 0.03 0.02 16 6 -0.02 -0.01 -0.01 0.04 0.10 0.03 0.00 0.00 0.00 17 1 0.01 -0.01 -0.02 -0.13 0.47 -0.10 -0.01 0.02 -0.01 18 6 0.02 -0.01 0.01 0.04 -0.10 0.03 0.00 0.00 0.00 19 1 -0.01 -0.01 0.02 -0.13 -0.47 -0.10 -0.01 -0.02 -0.01 20 6 0.02 0.01 -0.02 -0.04 0.00 -0.06 0.00 0.00 0.00 21 1 -0.04 0.03 0.01 -0.10 -0.03 -0.31 0.02 0.00 0.02 22 6 -0.02 0.01 0.02 -0.04 0.00 -0.06 0.00 0.00 0.00 23 1 0.04 0.03 -0.01 -0.10 0.03 -0.31 0.02 0.00 0.02 34 35 36 A A A Frequencies -- 1184.5444 1184.7833 1206.1966 Red. masses -- 1.1409 1.1724 1.8404 Frc consts -- 0.9432 0.9696 1.5776 IR Inten -- 47.0114 0.0017 208.2555 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.01 0.00 0.00 0.00 0.09 0.00 0.06 2 6 0.03 -0.01 0.01 0.00 0.00 0.00 0.06 -0.05 0.05 3 6 0.03 0.01 0.01 0.00 0.00 0.00 0.06 0.05 0.05 4 1 0.04 0.00 0.06 0.00 0.02 0.00 0.09 0.00 0.09 5 1 0.00 -0.03 0.05 0.00 0.00 0.01 0.31 -0.31 0.18 6 1 0.00 0.03 0.05 0.00 0.00 -0.01 0.31 0.31 0.18 7 1 -0.05 0.00 -0.01 0.00 -0.02 0.00 -0.03 0.00 0.03 8 8 -0.03 0.00 -0.02 0.00 0.00 0.00 -0.10 -0.02 -0.08 9 8 -0.03 0.00 -0.02 0.00 0.00 0.00 -0.10 0.02 -0.08 10 6 -0.01 0.02 0.00 0.01 -0.01 0.01 -0.02 0.00 -0.01 11 6 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 -0.02 0.00 -0.01 12 1 -0.06 0.28 -0.19 0.01 -0.06 0.04 -0.02 0.01 -0.02 13 1 0.02 -0.03 0.05 0.01 -0.10 0.05 0.07 -0.27 0.20 14 1 -0.06 -0.28 -0.19 -0.01 -0.06 -0.04 -0.02 -0.01 -0.02 15 1 0.02 0.03 0.05 -0.01 -0.10 -0.05 0.07 0.27 0.20 16 6 -0.01 0.02 -0.01 -0.02 0.03 -0.02 0.00 -0.01 0.00 17 1 -0.17 0.38 -0.15 -0.16 0.36 -0.15 0.10 -0.23 0.09 18 6 -0.01 -0.02 -0.01 0.02 0.03 0.02 0.00 0.01 0.00 19 1 -0.17 -0.38 -0.15 0.16 0.36 0.15 0.10 0.23 0.09 20 6 0.02 0.00 0.01 -0.04 -0.04 -0.05 0.01 0.01 0.00 21 1 0.18 0.02 0.37 -0.29 -0.05 -0.46 -0.10 0.00 -0.18 22 6 0.02 0.00 0.01 0.04 -0.04 0.05 0.01 -0.01 0.00 23 1 0.18 -0.02 0.37 0.29 -0.05 0.46 -0.10 0.00 -0.18 37 38 39 A A A Frequencies -- 1208.1123 1236.3026 1298.8963 Red. masses -- 1.0528 1.1805 1.0918 Frc consts -- 0.9053 1.0631 1.0853 IR Inten -- 0.0164 22.2974 3.1957 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.02 0.00 0.02 0.00 0.00 0.00 2 6 0.00 0.00 0.01 0.01 -0.01 0.03 -0.01 0.01 -0.01 3 6 0.00 0.00 -0.01 0.01 0.01 0.03 0.01 0.01 0.01 4 1 0.00 0.71 0.00 0.02 0.00 0.02 0.00 0.00 0.00 5 1 0.02 -0.03 0.02 0.21 -0.15 0.07 0.03 -0.05 0.02 6 1 -0.02 -0.03 -0.02 0.21 0.15 0.07 -0.03 -0.05 -0.02 7 1 0.00 -0.70 0.00 0.02 0.00 0.02 0.00 0.03 0.00 8 8 -0.02 0.01 0.02 -0.03 -0.01 -0.03 0.00 0.00 0.00 9 8 0.02 0.01 -0.02 -0.03 0.01 -0.03 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 -0.01 0.02 11 6 0.00 0.00 0.00 0.04 0.00 0.00 0.05 -0.01 -0.02 12 1 0.00 -0.01 0.00 0.06 -0.22 0.21 0.07 -0.40 0.14 13 1 0.00 0.01 0.00 -0.10 0.41 -0.33 -0.04 0.51 -0.21 14 1 0.00 -0.01 0.00 0.06 0.22 0.21 -0.07 -0.40 -0.14 15 1 0.00 0.01 0.00 -0.10 -0.41 -0.33 0.04 0.51 0.21 16 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 17 1 0.00 -0.01 0.00 -0.05 0.14 -0.05 -0.02 0.02 0.00 18 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 19 1 0.00 -0.01 0.00 -0.05 -0.14 -0.05 0.02 0.02 0.00 20 6 0.00 0.00 0.00 -0.04 -0.01 0.02 -0.02 0.00 0.01 21 1 0.01 0.00 0.01 0.10 -0.02 0.03 -0.01 -0.01 -0.04 22 6 0.00 0.00 0.00 -0.04 0.01 0.02 0.02 0.00 -0.01 23 1 -0.01 0.00 -0.01 0.10 0.02 0.03 0.01 -0.01 0.04 40 41 42 A A A Frequencies -- 1307.2806 1318.7107 1371.3560 Red. masses -- 1.2655 1.9469 1.3132 Frc consts -- 1.2743 1.9947 1.4551 IR Inten -- 0.0002 6.0249 0.8590 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.06 -0.06 0.05 0.02 -0.03 -0.01 0.00 0.00 0.00 3 6 -0.06 -0.06 -0.05 0.02 0.03 -0.01 0.00 0.00 0.00 4 1 0.00 -0.25 0.00 0.01 0.00 0.03 0.00 -0.03 0.00 5 1 -0.38 0.46 -0.23 -0.16 0.08 -0.04 0.00 0.00 0.00 6 1 0.38 0.46 0.23 -0.16 -0.08 -0.04 0.00 0.00 0.00 7 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 8 8 0.01 0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 9 8 -0.01 0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.01 -0.01 0.12 -0.08 -0.02 0.08 -0.06 11 6 0.00 0.00 -0.01 -0.01 -0.12 -0.08 0.02 0.08 0.06 12 1 0.01 -0.04 0.01 0.09 -0.42 0.34 0.06 -0.36 0.27 13 1 -0.01 0.05 -0.03 0.07 -0.23 0.17 0.08 -0.24 0.18 14 1 -0.01 -0.04 -0.01 0.09 0.42 0.34 -0.06 -0.36 -0.27 15 1 0.01 0.05 0.03 0.07 0.23 0.17 -0.08 -0.24 -0.18 16 6 0.00 0.00 0.00 -0.05 0.05 -0.05 0.02 -0.04 0.02 17 1 -0.01 0.01 0.00 -0.09 0.14 -0.09 -0.11 0.24 -0.09 18 6 0.00 0.00 0.00 -0.05 -0.05 -0.05 -0.02 -0.04 -0.02 19 1 0.01 0.01 0.00 -0.09 -0.14 -0.09 0.11 0.24 0.09 20 6 0.00 0.00 0.00 0.05 -0.02 0.10 -0.02 -0.01 -0.03 21 1 0.00 0.00 0.00 -0.02 -0.02 0.02 0.17 -0.01 0.28 22 6 0.00 0.00 0.00 0.05 0.02 0.10 0.02 -0.01 0.03 23 1 0.00 0.00 0.00 -0.02 0.02 0.02 -0.17 -0.01 -0.28 43 44 45 A A A Frequencies -- 1403.4392 1453.8225 1464.5511 Red. masses -- 1.5892 2.5662 1.3329 Frc consts -- 1.8442 3.1957 1.6844 IR Inten -- 2.7746 81.0525 4.2216 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.02 0.00 -0.02 0.00 -0.12 0.00 2 6 0.00 0.00 0.00 -0.07 0.21 -0.01 0.04 -0.03 0.03 3 6 0.00 0.00 0.00 -0.07 -0.21 -0.01 -0.04 -0.03 -0.03 4 1 0.00 -0.04 0.00 -0.02 0.00 0.01 0.00 0.64 0.00 5 1 -0.01 0.00 0.01 0.39 -0.15 0.17 -0.10 0.14 -0.05 6 1 0.01 0.00 -0.01 0.39 0.15 0.17 0.10 0.14 0.05 7 1 0.00 -0.04 0.00 0.02 0.00 -0.01 0.00 0.70 0.00 8 8 0.00 0.00 0.00 0.02 -0.03 0.00 -0.04 0.02 -0.03 9 8 0.00 0.00 0.00 0.02 0.03 0.00 0.04 0.02 0.03 10 6 -0.03 0.05 -0.09 -0.01 0.07 0.00 0.00 0.01 0.00 11 6 0.03 0.05 0.09 -0.01 -0.07 0.00 0.00 0.01 0.00 12 1 0.01 -0.24 0.16 0.07 -0.20 0.11 0.02 -0.05 0.00 13 1 0.07 -0.16 0.11 0.02 -0.24 0.17 -0.02 -0.02 -0.01 14 1 -0.01 -0.24 -0.16 0.07 0.20 0.11 -0.02 -0.05 0.00 15 1 -0.07 -0.16 -0.11 0.02 0.24 0.17 0.02 -0.02 0.01 16 6 -0.01 0.06 0.00 0.03 -0.06 0.03 0.00 0.00 0.00 17 1 0.20 -0.39 0.16 -0.05 0.07 0.00 0.00 -0.01 0.01 18 6 0.01 0.06 0.00 0.03 0.06 0.03 0.00 0.00 0.00 19 1 -0.20 -0.39 -0.16 -0.05 -0.07 0.00 0.00 -0.01 -0.01 20 6 0.04 -0.04 0.09 -0.02 -0.05 -0.08 0.00 0.00 0.00 21 1 -0.21 -0.05 -0.30 0.04 -0.03 0.27 -0.01 0.00 0.00 22 6 -0.04 -0.04 -0.09 -0.02 0.05 -0.08 0.00 0.00 0.00 23 1 0.21 -0.05 0.30 0.04 0.03 0.27 0.01 0.00 0.00 46 47 48 A A A Frequencies -- 1482.8117 1521.1439 1540.2815 Red. masses -- 1.9114 1.1015 1.2956 Frc consts -- 2.4762 1.5017 1.8110 IR Inten -- 17.0296 1.3326 6.2115 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 2 6 0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 0.06 -0.01 3 6 0.01 0.07 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.01 4 1 0.00 0.00 -0.01 0.00 0.03 0.00 -0.01 0.00 -0.08 5 1 -0.11 0.04 -0.06 -0.01 0.01 0.00 0.06 -0.03 0.05 6 1 -0.11 -0.04 -0.06 0.01 0.01 0.00 0.06 0.03 0.05 7 1 -0.01 0.00 0.00 0.00 0.02 0.00 -0.09 0.00 -0.02 8 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 9 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 10 6 0.01 0.03 0.01 -0.01 -0.04 -0.04 -0.01 -0.04 -0.05 11 6 0.01 -0.03 0.01 0.01 -0.04 0.04 -0.01 0.04 -0.05 12 1 0.01 -0.09 0.17 -0.23 0.26 0.37 -0.23 0.26 0.34 13 1 0.06 -0.05 0.10 0.36 0.25 0.21 0.35 0.26 0.18 14 1 0.01 0.09 0.17 0.23 0.26 -0.37 -0.23 -0.26 0.34 15 1 0.06 0.05 0.10 -0.36 0.25 -0.21 0.35 -0.26 0.18 16 6 0.02 0.11 0.03 0.02 -0.01 0.02 -0.02 0.06 -0.02 17 1 0.20 -0.23 0.18 -0.02 0.06 -0.01 0.03 -0.05 0.02 18 6 0.02 -0.11 0.03 -0.02 -0.01 -0.02 -0.02 -0.06 -0.02 19 1 0.20 0.23 0.18 0.02 0.06 0.01 0.03 0.05 0.02 20 6 -0.09 0.00 -0.12 0.01 0.01 0.01 0.02 0.02 0.02 21 1 0.30 0.00 0.41 -0.02 0.01 -0.02 0.00 0.02 -0.03 22 6 -0.09 0.00 -0.12 -0.01 0.01 -0.01 0.02 -0.02 0.02 23 1 0.30 0.00 0.41 0.02 0.01 0.02 0.00 -0.02 -0.03 49 50 51 A A A Frequencies -- 1559.5853 1583.0531 1601.7101 Red. masses -- 2.9911 1.0960 3.6475 Frc consts -- 4.2865 1.6183 5.5132 IR Inten -- 8.0784 7.1280 1.9660 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.06 0.00 -0.06 0.00 0.00 0.00 2 6 0.00 0.13 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 3 6 0.00 -0.13 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 4 1 0.00 0.00 0.04 0.09 0.00 0.68 0.00 0.00 0.00 5 1 0.09 -0.06 0.14 0.00 0.00 0.01 -0.02 0.00 0.01 6 1 0.09 0.06 0.14 0.00 0.00 0.01 0.02 0.00 -0.01 7 1 0.03 0.00 0.00 0.70 0.00 0.12 0.00 0.00 0.00 8 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 9 8 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 10 6 0.01 -0.01 0.03 0.00 -0.01 0.00 0.02 0.00 0.03 11 6 0.01 0.01 0.03 0.00 0.01 0.00 -0.02 0.00 -0.03 12 1 0.14 -0.07 -0.37 -0.03 0.04 0.03 -0.04 0.01 0.23 13 1 -0.28 -0.08 -0.22 0.04 0.03 0.03 0.11 0.06 0.09 14 1 0.14 0.07 -0.37 -0.03 -0.04 0.03 0.04 0.01 -0.23 15 1 -0.28 0.08 -0.22 0.04 -0.03 0.03 -0.11 0.06 -0.09 16 6 -0.07 0.22 -0.05 0.00 0.00 0.00 -0.16 0.12 -0.16 17 1 0.15 -0.21 0.10 0.00 0.00 0.00 0.09 -0.45 0.04 18 6 -0.07 -0.22 -0.05 0.00 0.00 0.00 0.16 0.12 0.16 19 1 0.15 0.21 0.10 0.00 0.00 0.00 -0.09 -0.45 -0.04 20 6 0.05 0.08 0.06 0.00 0.00 0.00 -0.14 -0.08 -0.17 21 1 0.06 0.09 0.02 0.00 0.00 0.00 0.14 -0.10 0.25 22 6 0.05 -0.08 0.06 0.00 0.00 0.00 0.14 -0.08 0.17 23 1 0.06 -0.09 0.02 0.00 0.00 0.00 -0.14 -0.10 -0.25 52 53 54 A A A Frequencies -- 3017.4199 3020.9122 3036.3428 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6743 5.8096 IR Inten -- 20.5765 106.7187 72.4717 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.00 -0.06 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.52 0.00 -0.11 0.01 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.19 0.00 0.82 -0.01 0.00 0.05 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.03 0.02 0.04 0.00 0.00 0.00 0.02 -0.02 -0.04 11 6 0.03 0.02 -0.04 0.00 0.00 0.00 0.02 0.02 -0.04 12 1 -0.12 -0.04 -0.02 -0.04 -0.01 -0.01 0.19 0.07 0.04 13 1 0.46 -0.22 -0.47 0.02 -0.01 -0.01 -0.45 0.21 0.45 14 1 0.12 -0.04 0.02 -0.04 0.01 -0.01 0.19 -0.07 0.04 15 1 -0.46 -0.22 0.47 0.02 0.01 -0.01 -0.45 -0.21 0.45 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 55 56 57 A A A Frequencies -- 3061.1858 3069.1176 3087.3874 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1577 6.0495 6.1418 IR Inten -- 86.4718 7.6575 35.9241 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.06 0.00 0.00 0.00 0.01 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.84 0.00 -0.15 0.00 0.00 0.00 -0.05 0.00 0.01 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.09 0.00 -0.50 0.00 0.00 0.00 -0.02 0.00 0.09 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.06 -0.02 -0.01 -0.06 -0.02 0.00 11 6 0.00 0.00 0.00 0.06 -0.02 0.01 -0.06 0.02 0.00 12 1 0.06 0.02 0.02 0.62 0.25 0.18 0.60 0.24 0.18 13 1 0.00 0.00 0.00 0.07 -0.04 -0.08 0.12 -0.07 -0.14 14 1 0.06 -0.02 0.02 -0.62 0.25 -0.18 0.60 -0.24 0.18 15 1 0.00 0.00 0.00 -0.07 -0.04 0.08 0.12 0.07 -0.14 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 58 59 60 A A A Frequencies -- 3153.4881 3159.2490 3171.8828 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3508 6.3937 6.4743 IR Inten -- 4.9216 5.7965 49.5594 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.02 -0.01 -0.01 0.03 0.01 0.01 -0.01 0.00 -0.01 13 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 14 1 0.02 -0.01 0.01 0.03 -0.01 0.01 0.01 0.00 0.01 15 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 16 6 -0.02 -0.02 -0.03 -0.01 -0.01 -0.02 0.02 0.02 0.03 17 1 0.25 0.25 0.35 0.15 0.15 0.21 -0.25 -0.25 -0.36 18 6 0.02 -0.02 0.03 -0.01 0.01 -0.02 -0.02 0.02 -0.03 19 1 -0.25 0.25 -0.35 0.15 -0.15 0.21 0.25 -0.25 0.36 20 6 0.01 0.04 0.00 -0.01 -0.05 0.00 0.01 0.04 0.00 21 1 -0.05 -0.50 0.04 0.07 0.63 -0.06 -0.05 -0.49 0.04 22 6 -0.01 0.04 0.00 -0.01 0.05 0.00 -0.01 0.04 0.00 23 1 0.05 -0.50 -0.04 0.07 -0.63 -0.06 0.05 -0.49 -0.04 61 62 63 A A A Frequencies -- 3185.8074 3290.9003 3307.6393 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9544 7.0985 IR Inten -- 30.7698 0.0858 1.5884 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.02 -0.04 -0.05 -0.02 -0.04 -0.05 3 6 0.00 0.00 0.00 0.02 -0.04 0.05 -0.02 0.04 -0.05 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 1 0.00 0.00 0.00 0.18 0.43 0.53 0.18 0.43 0.53 6 1 0.00 0.00 0.00 -0.18 0.43 -0.53 0.18 -0.43 0.53 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.855381782.039281902.37665 X 0.99987 0.00000 0.01599 Y 0.00000 1.00000 0.00001 Z -0.01599 -0.00001 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91007 1.01274 0.94868 1 imaginary frequencies ignored. Zero-point vibrational energy 509188.5 (Joules/Mol) 121.69896 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.74 177.32 194.43 248.98 287.87 (Kelvin) 351.43 400.51 531.85 730.65 776.19 853.08 856.99 1017.78 1072.97 1126.41 1168.28 1201.26 1208.83 1231.08 1260.11 1330.58 1364.94 1383.92 1384.81 1448.95 1456.18 1470.77 1515.94 1541.14 1575.90 1599.13 1666.38 1704.29 1704.64 1735.45 1738.20 1778.76 1868.82 1880.88 1897.33 1973.07 2019.23 2091.72 2107.16 2133.43 2188.58 2216.12 2243.89 2277.66 2304.50 4341.39 4346.41 4368.61 4404.36 4415.77 4442.06 4537.16 4545.45 4563.63 4583.66 4734.87 4758.95 Zero-point correction= 0.193940 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159504 Sum of electronic and zero-point Energies= -500.294729 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329165 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.548 36.599 94.079 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.770 30.638 23.561 Vibration 1 0.604 1.950 3.483 Vibration 2 0.610 1.930 3.049 Vibration 3 0.613 1.918 2.872 Vibration 4 0.627 1.876 2.402 Vibration 5 0.638 1.840 2.132 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.714 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.429795D-73 -73.366739 -168.933159 Total V=0 0.690420D+16 15.839114 36.470907 Vib (Bot) 0.910010D-87 -87.040954 -200.419203 Vib (Bot) 1 0.208380D+01 0.318857 0.734195 Vib (Bot) 2 0.165694D+01 0.219307 0.504972 Vib (Bot) 3 0.150664D+01 0.178009 0.409882 Vib (Bot) 4 0.116339D+01 0.065725 0.151338 Vib (Bot) 5 0.996542D+00 -0.001504 -0.003464 Vib (Bot) 6 0.801208D+00 -0.096255 -0.221635 Vib (Bot) 7 0.691271D+00 -0.160351 -0.369223 Vib (Bot) 8 0.492626D+00 -0.307483 -0.708005 Vib (Bot) 9 0.321382D+00 -0.492979 -1.135126 Vib (Bot) 10 0.293827D+00 -0.531909 -1.224765 Vib (Bot) 11 0.253671D+00 -0.595729 -1.371716 Vib (Bot) 12 0.251811D+00 -0.598925 -1.379076 Vib (V=0) 0.146183D+03 2.164898 4.984862 Vib (V=0) 1 0.264295D+01 0.422089 0.971896 Vib (V=0) 2 0.223074D+01 0.348448 0.802332 Vib (V=0) 3 0.208744D+01 0.319614 0.735938 Vib (V=0) 4 0.176628D+01 0.247061 0.568878 Vib (V=0) 5 0.161494D+01 0.208157 0.479299 Vib (V=0) 6 0.144442D+01 0.159694 0.367709 Vib (V=0) 7 0.135314D+01 0.131344 0.302431 Vib (V=0) 8 0.120191D+01 0.079873 0.183913 Vib (V=0) 9 0.109438D+01 0.039168 0.090187 Vib (V=0) 10 0.107994D+01 0.033401 0.076909 Vib (V=0) 11 0.106067D+01 0.025580 0.058899 Vib (V=0) 12 0.105983D+01 0.025236 0.058108 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640672D+06 5.806636 13.370273 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002402 -0.000000218 -0.000000173 2 6 -0.000003490 -0.000001460 -0.000001375 3 6 -0.000001646 0.000001857 -0.000000801 4 1 -0.000000394 0.000000186 -0.000000199 5 1 -0.000000832 -0.000000183 0.000000102 6 1 -0.000001172 0.000000246 0.000000728 7 1 -0.000001675 0.000000019 -0.000001504 8 8 0.000002140 -0.000002394 0.000000841 9 8 0.000001216 0.000002328 -0.000000305 10 6 -0.000000104 0.000000534 0.000000755 11 6 0.000000120 0.000000073 0.000001763 12 1 0.000000791 0.000001045 0.000000463 13 1 -0.000000003 0.000000468 0.000000572 14 1 0.000000805 -0.000001066 -0.000000846 15 1 -0.000000007 -0.000000362 0.000000679 16 6 -0.000000329 -0.000000771 0.000001945 17 1 0.000000677 0.000000193 -0.000000456 18 6 0.000000879 0.000001138 0.000002256 19 1 0.000000882 -0.000000201 -0.000000679 20 6 -0.000000823 -0.000002595 -0.000000012 21 1 0.000000451 -0.000000179 -0.000001833 22 6 0.000000216 0.000001282 -0.000000452 23 1 -0.000000103 0.000000058 -0.000001469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003490 RMS 0.000001162 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002568 RMS 0.000000587 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03189 0.00087 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01687 0.01857 0.02067 0.02137 0.02234 Eigenvalues --- 0.02574 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04650 0.04939 Eigenvalues --- 0.05186 0.05246 0.05743 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11253 Eigenvalues --- 0.11861 0.12444 0.12617 0.15481 0.16307 Eigenvalues --- 0.18370 0.18745 0.23372 0.24269 0.26918 Eigenvalues --- 0.27588 0.29672 0.30155 0.30787 0.32286 Eigenvalues --- 0.32448 0.32888 0.34622 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38193 0.38370 Eigenvalues --- 0.41332 0.41741 0.43946 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D16 D23 1 0.56538 0.56537 -0.16959 0.16959 0.14496 D35 D15 D19 R5 D91 1 -0.14495 -0.11838 0.11838 -0.11436 -0.11054 Angle between quadratic step and forces= 75.98 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006824 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R2 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R3 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R4 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R5 2.62524 0.00000 0.00000 0.00000 0.00000 2.62525 R6 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R7 2.63219 0.00000 0.00000 0.00001 0.00001 2.63220 R8 4.37584 0.00000 0.00000 0.00006 0.00006 4.37589 R9 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R10 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R11 4.37593 0.00000 0.00000 -0.00003 -0.00003 4.37590 R12 4.44159 0.00000 0.00000 -0.00044 -0.00044 4.44116 R13 4.44168 0.00000 0.00000 -0.00052 -0.00052 4.44116 R14 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R15 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R16 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R17 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R18 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R19 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R20 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R21 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R22 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R23 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62029 R24 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R25 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62029 R26 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R27 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 A1 1.92091 0.00000 0.00000 0.00001 0.00001 1.92092 A2 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A3 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A4 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91789 A5 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A6 1.87432 0.00000 0.00000 -0.00001 -0.00001 1.87432 A7 2.21852 0.00000 0.00000 0.00001 0.00001 2.21853 A8 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A9 1.86430 0.00000 0.00000 -0.00001 -0.00001 1.86429 A10 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A11 1.54417 0.00000 0.00000 -0.00004 -0.00004 1.54414 A12 1.86552 0.00000 0.00000 0.00005 0.00005 1.86557 A13 2.21853 0.00000 0.00000 0.00001 0.00001 2.21853 A14 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A15 1.86429 0.00000 0.00000 0.00000 0.00000 1.86429 A16 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A17 1.54417 0.00000 0.00000 -0.00003 -0.00003 1.54413 A18 1.86552 0.00000 0.00000 0.00005 0.00005 1.86557 A19 1.82374 0.00000 0.00000 0.00024 0.00024 1.82398 A20 1.82378 0.00000 0.00000 0.00021 0.00021 1.82398 A21 1.05539 0.00000 0.00000 0.00014 0.00014 1.05553 A22 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A23 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A24 1.94892 0.00000 0.00000 0.00001 0.00001 1.94893 A25 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A26 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A27 1.84428 0.00000 0.00000 0.00000 0.00000 1.84427 A28 1.91099 0.00000 0.00000 0.00000 0.00000 1.91100 A29 1.87947 0.00000 0.00000 0.00000 0.00000 1.87947 A30 1.94891 0.00000 0.00000 0.00001 0.00001 1.94893 A31 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A32 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A33 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A34 1.91101 0.00000 0.00000 -0.00001 -0.00001 1.91100 A35 1.87946 0.00000 0.00000 0.00001 0.00001 1.87947 A36 2.15579 0.00000 0.00000 -0.00012 -0.00012 2.15568 A37 2.15575 0.00000 0.00000 -0.00007 -0.00007 2.15568 A38 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A39 2.09939 0.00000 0.00000 0.00000 0.00000 2.09938 A40 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A41 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A42 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A43 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A44 1.63573 0.00000 0.00000 0.00005 0.00005 1.63578 A45 1.72735 0.00000 0.00000 -0.00002 -0.00002 1.72734 A46 1.73928 0.00000 0.00000 -0.00005 -0.00005 1.73924 A47 2.09878 0.00000 0.00000 0.00000 0.00000 2.09878 A48 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A49 2.08082 0.00000 0.00000 0.00000 0.00000 2.08081 A50 1.63578 0.00000 0.00000 0.00001 0.00001 1.63578 A51 1.72737 0.00000 0.00000 -0.00003 -0.00003 1.72734 A52 1.73926 0.00000 0.00000 -0.00002 -0.00002 1.73924 A53 2.09876 0.00000 0.00000 0.00001 0.00001 2.09878 A54 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A55 2.08082 0.00000 0.00000 -0.00001 -0.00001 2.08081 D1 2.59463 0.00000 0.00000 -0.00011 -0.00011 2.59452 D2 -2.59463 0.00000 0.00000 0.00011 0.00011 -2.59452 D3 -1.57636 0.00000 0.00000 -0.00010 -0.00010 -1.57646 D4 -0.48244 0.00000 0.00000 0.00012 0.00012 -0.48232 D5 0.48243 0.00000 0.00000 -0.00011 -0.00011 0.48232 D6 1.57636 0.00000 0.00000 0.00010 0.00010 1.57646 D7 -2.24063 0.00000 0.00000 -0.00029 -0.00029 -2.24092 D8 1.92750 0.00000 0.00000 -0.00030 -0.00030 1.92720 D9 -0.15810 0.00000 0.00000 -0.00029 -0.00029 -0.15839 D10 2.24062 0.00000 0.00000 0.00029 0.00029 2.24092 D11 -1.92751 0.00000 0.00000 0.00031 0.00031 -1.92720 D12 0.15810 0.00000 0.00000 0.00029 0.00029 0.15839 D13 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D14 -2.50766 0.00000 0.00000 0.00001 0.00001 -2.50764 D15 1.76583 0.00000 0.00000 -0.00004 -0.00004 1.76578 D16 2.50766 0.00000 0.00000 -0.00001 -0.00001 2.50765 D17 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D18 -2.00971 0.00000 0.00000 -0.00005 -0.00005 -2.00976 D19 -1.76583 0.00000 0.00000 0.00004 0.00004 -1.76578 D20 2.00969 0.00000 0.00000 0.00006 0.00006 2.00976 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.09875 0.00000 0.00000 0.00017 0.00017 0.09893 D23 2.69562 0.00000 0.00000 0.00018 0.00018 2.69580 D24 -1.91016 0.00000 0.00000 0.00016 0.00016 -1.91001 D25 -1.13274 0.00000 0.00000 0.00000 0.00000 -1.13274 D26 0.98651 0.00000 0.00000 0.00001 0.00001 0.98652 D27 3.11377 0.00000 0.00000 -0.00001 -0.00001 3.11376 D28 2.90771 0.00000 0.00000 0.00000 0.00000 2.90771 D29 -1.25622 0.00000 0.00000 0.00001 0.00001 -1.25621 D30 0.87104 0.00000 0.00000 -0.00001 -0.00001 0.87103 D31 0.90153 0.00000 0.00000 0.00001 0.00001 0.90154 D32 3.02078 0.00000 0.00000 0.00002 0.00002 3.02080 D33 -1.13514 0.00000 0.00000 0.00000 0.00000 -1.13514 D34 -0.09874 0.00000 0.00000 -0.00019 -0.00019 -0.09893 D35 -2.69562 0.00000 0.00000 -0.00018 -0.00018 -2.69580 D36 1.91016 0.00000 0.00000 -0.00016 -0.00016 1.91001 D37 1.13276 0.00000 0.00000 -0.00001 -0.00001 1.13274 D38 -0.98650 0.00000 0.00000 -0.00002 -0.00002 -0.98652 D39 -3.11376 0.00000 0.00000 0.00000 0.00000 -3.11376 D40 -2.90769 0.00000 0.00000 -0.00002 -0.00002 -2.90771 D41 1.25624 0.00000 0.00000 -0.00003 -0.00003 1.25621 D42 -0.87102 0.00000 0.00000 0.00000 0.00000 -0.87103 D43 -0.90151 0.00000 0.00000 -0.00004 -0.00004 -0.90154 D44 -3.02076 0.00000 0.00000 -0.00004 -0.00004 -3.02080 D45 1.13516 0.00000 0.00000 -0.00002 -0.00002 1.13514 D46 1.26769 0.00000 0.00000 0.00008 0.00008 1.26777 D47 -0.45438 0.00000 0.00000 -0.00005 -0.00005 -0.45443 D48 -1.26758 0.00000 0.00000 -0.00019 -0.00019 -1.26777 D49 0.45442 0.00000 0.00000 0.00001 0.00001 0.45443 D50 0.00008 0.00000 0.00000 -0.00007 -0.00007 0.00000 D51 2.03408 0.00000 0.00000 -0.00007 -0.00007 2.03401 D52 -2.15992 0.00000 0.00000 -0.00007 -0.00007 -2.15999 D53 -2.03394 0.00000 0.00000 -0.00007 -0.00007 -2.03401 D54 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D55 2.08925 0.00000 0.00000 -0.00006 -0.00006 2.08918 D56 2.16006 0.00000 0.00000 -0.00006 -0.00006 2.15999 D57 -2.08912 0.00000 0.00000 -0.00006 -0.00006 -2.08918 D58 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D59 0.42025 0.00000 0.00000 0.00006 0.00006 0.42032 D60 2.49217 0.00000 0.00000 0.00006 0.00006 2.49223 D61 -1.77130 0.00000 0.00000 0.00006 0.00006 -1.77124 D62 -1.22222 0.00000 0.00000 0.00004 0.00004 -1.22219 D63 0.56916 0.00000 0.00000 0.00004 0.00004 0.56921 D64 -3.01206 0.00000 0.00000 0.00006 0.00006 -3.01200 D65 0.95859 0.00000 0.00000 0.00005 0.00005 0.95864 D66 2.74998 0.00000 0.00000 0.00006 0.00006 2.75003 D67 -0.83125 0.00000 0.00000 0.00007 0.00007 -0.83118 D68 2.95577 0.00000 0.00000 0.00004 0.00004 2.95582 D69 -1.53603 0.00000 0.00000 0.00005 0.00005 -1.53598 D70 1.16593 0.00000 0.00000 0.00007 0.00007 1.16600 D71 -0.42035 0.00000 0.00000 0.00004 0.00004 -0.42032 D72 -2.49227 0.00000 0.00000 0.00003 0.00003 -2.49224 D73 1.77121 0.00000 0.00000 0.00003 0.00003 1.77124 D74 1.22217 0.00000 0.00000 0.00001 0.00001 1.22219 D75 -0.56925 0.00000 0.00000 0.00004 0.00004 -0.56921 D76 3.01200 0.00000 0.00000 0.00000 0.00000 3.01200 D77 -0.95865 0.00000 0.00000 0.00001 0.00001 -0.95864 D78 -2.75007 0.00000 0.00000 0.00004 0.00004 -2.75004 D79 0.83118 0.00000 0.00000 0.00000 0.00000 0.83118 D80 -2.95583 0.00000 0.00000 0.00001 0.00001 -2.95582 D81 1.53593 0.00000 0.00000 0.00004 0.00004 1.53597 D82 -1.16600 0.00000 0.00000 0.00000 0.00000 -1.16600 D83 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D84 -2.90006 0.00000 0.00000 0.00004 0.00004 -2.90002 D85 2.90008 0.00000 0.00000 -0.00006 -0.00006 2.90002 D86 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D87 1.75998 0.00000 0.00000 -0.00005 -0.00005 1.75993 D88 -2.78344 0.00000 0.00000 -0.00005 -0.00005 -2.78350 D89 -0.09753 0.00000 0.00000 -0.00001 -0.00001 -0.09754 D90 -1.13883 0.00000 0.00000 0.00000 0.00000 -1.13883 D91 0.60093 0.00000 0.00000 -0.00001 -0.00001 0.60093 D92 -2.99634 0.00000 0.00000 0.00004 0.00004 -2.99630 D93 1.13879 0.00000 0.00000 0.00004 0.00004 1.13883 D94 -0.60091 0.00000 0.00000 -0.00001 -0.00001 -0.60093 D95 2.99633 0.00000 0.00000 -0.00003 -0.00003 2.99630 D96 -1.76002 0.00000 0.00000 0.00009 0.00009 -1.75993 D97 2.78346 0.00000 0.00000 0.00004 0.00004 2.78350 D98 0.09752 0.00000 0.00000 0.00002 0.00002 0.09754 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000556 0.001800 YES RMS Displacement 0.000068 0.001200 YES Predicted change in Energy=-1.192617D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.098 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0987 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4244 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4244 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3892 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0773 -DE/DX = 0.0 ! ! R7 R(2,8) 1.3929 -DE/DX = 0.0 ! ! R8 R(2,22) 2.3156 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0773 -DE/DX = 0.0 ! ! R10 R(3,9) 1.3929 -DE/DX = 0.0 ! ! R11 R(3,20) 2.3156 -DE/DX = 0.0 ! ! R12 R(7,12) 2.3504 -DE/DX = 0.0 ! ! R13 R(7,14) 2.3504 -DE/DX = 0.0 ! ! R14 R(10,11) 1.5582 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0955 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0989 -DE/DX = 0.0 ! ! R17 R(10,20) 1.5151 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0955 -DE/DX = 0.0 ! ! R19 R(11,15) 1.0989 -DE/DX = 0.0 ! ! R20 R(11,22) 1.5151 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0883 -DE/DX = 0.0 ! ! R22 R(16,18) 1.4078 -DE/DX = 0.0 ! ! R23 R(16,22) 1.3866 -DE/DX = 0.0 ! ! R24 R(18,19) 1.0883 -DE/DX = 0.0 ! ! R25 R(18,20) 1.3866 -DE/DX = 0.0 ! ! R26 R(20,21) 1.0891 -DE/DX = 0.0 ! ! R27 R(22,23) 1.0891 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.0598 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.7872 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.7873 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.8871 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.887 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.3909 -DE/DX = 0.0 ! ! A7 A(3,2,5) 127.1119 -DE/DX = 0.0 ! ! A8 A(3,2,8) 108.9928 -DE/DX = 0.0 ! ! A9 A(3,2,22) 106.8167 -DE/DX = 0.0 ! ! A10 A(5,2,8) 114.278 -DE/DX = 0.0 ! ! A11 A(5,2,22) 88.4745 -DE/DX = 0.0 ! ! A12 A(8,2,22) 106.8865 -DE/DX = 0.0 ! ! A13 A(2,3,6) 127.1123 -DE/DX = 0.0 ! ! A14 A(2,3,9) 108.9926 -DE/DX = 0.0 ! ! A15 A(2,3,20) 106.816 -DE/DX = 0.0 ! ! A16 A(6,3,9) 114.2783 -DE/DX = 0.0 ! ! A17 A(6,3,20) 88.4743 -DE/DX = 0.0 ! ! A18 A(9,3,20) 106.8866 -DE/DX = 0.0 ! ! A19 A(1,7,12) 104.4927 -DE/DX = 0.0 ! ! A20 A(1,7,14) 104.4948 -DE/DX = 0.0 ! ! A21 A(12,7,14) 60.4695 -DE/DX = 0.0 ! ! A22 A(1,8,2) 106.8831 -DE/DX = 0.0 ! ! A23 A(1,9,3) 106.8831 -DE/DX = 0.0 ! ! A24 A(11,10,12) 111.6648 -DE/DX = 0.0 ! ! A25 A(11,10,13) 109.2793 -DE/DX = 0.0 ! ! A26 A(11,10,20) 112.7305 -DE/DX = 0.0 ! ! A27 A(12,10,13) 105.6692 -DE/DX = 0.0 ! ! A28 A(12,10,20) 109.4917 -DE/DX = 0.0 ! ! A29 A(13,10,20) 107.6858 -DE/DX = 0.0 ! ! A30 A(10,11,14) 111.6646 -DE/DX = 0.0 ! ! A31 A(10,11,15) 109.2793 -DE/DX = 0.0 ! ! A32 A(10,11,22) 112.7306 -DE/DX = 0.0 ! ! A33 A(14,11,15) 105.6691 -DE/DX = 0.0 ! ! A34 A(14,11,22) 109.4926 -DE/DX = 0.0 ! ! A35 A(15,11,22) 107.6852 -DE/DX = 0.0 ! ! A36 A(7,12,10) 123.5179 -DE/DX = 0.0 ! ! A37 A(7,14,11) 123.5153 -DE/DX = 0.0 ! ! A38 A(17,16,18) 119.7792 -DE/DX = 0.0 ! ! A39 A(17,16,22) 120.286 -DE/DX = 0.0 ! ! A40 A(18,16,22) 118.4539 -DE/DX = 0.0 ! ! A41 A(16,18,19) 119.7792 -DE/DX = 0.0 ! ! A42 A(16,18,20) 118.4541 -DE/DX = 0.0 ! ! A43 A(19,18,20) 120.2859 -DE/DX = 0.0 ! ! A44 A(3,20,10) 93.7206 -DE/DX = 0.0 ! ! A45 A(3,20,18) 98.9701 -DE/DX = 0.0 ! ! A46 A(3,20,21) 99.6537 -DE/DX = 0.0 ! ! A47 A(10,20,18) 120.2511 -DE/DX = 0.0 ! ! A48 A(10,20,21) 115.5326 -DE/DX = 0.0 ! ! A49 A(18,20,21) 119.2221 -DE/DX = 0.0 ! ! A50 A(2,22,11) 93.723 -DE/DX = 0.0 ! ! A51 A(2,22,16) 98.9708 -DE/DX = 0.0 ! ! A52 A(2,22,23) 99.652 -DE/DX = 0.0 ! ! A53 A(11,22,16) 120.2504 -DE/DX = 0.0 ! ! A54 A(11,22,23) 115.5327 -DE/DX = 0.0 ! ! A55 A(16,22,23) 119.2222 -DE/DX = 0.0 ! ! D1 D(4,1,7,12) 148.6611 -DE/DX = 0.0 ! ! D2 D(4,1,7,14) -148.6615 -DE/DX = 0.0 ! ! D3 D(8,1,7,12) -90.3189 -DE/DX = 0.0 ! ! D4 D(8,1,7,14) -27.6416 -DE/DX = 0.0 ! ! D5 D(9,1,7,12) 27.6411 -DE/DX = 0.0 ! ! D6 D(9,1,7,14) 90.3185 -DE/DX = 0.0 ! ! D7 D(4,1,8,2) -128.3787 -DE/DX = 0.0 ! ! D8 D(7,1,8,2) 110.4376 -DE/DX = 0.0 ! ! D9 D(9,1,8,2) -9.0587 -DE/DX = 0.0 ! ! D10 D(4,1,9,3) 128.3783 -DE/DX = 0.0 ! ! D11 D(7,1,9,3) -110.4379 -DE/DX = 0.0 ! ! D12 D(8,1,9,3) 9.0584 -DE/DX = 0.0 ! ! D13 D(5,2,3,6) 0.0004 -DE/DX = 0.0 ! ! D14 D(5,2,3,9) -143.6782 -DE/DX = 0.0 ! ! D15 D(5,2,3,20) 101.1745 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 143.6781 -DE/DX = 0.0 ! ! D17 D(8,2,3,9) -0.0005 -DE/DX = 0.0 ! ! D18 D(8,2,3,20) -115.1478 -DE/DX = 0.0 ! ! D19 D(22,2,3,6) -101.1743 -DE/DX = 0.0 ! ! D20 D(22,2,3,9) 115.147 -DE/DX = 0.0 ! ! D21 D(22,2,3,20) -0.0002 -DE/DX = 0.0 ! ! D22 D(3,2,8,1) 5.6581 -DE/DX = 0.0 ! ! D23 D(5,2,8,1) 154.4476 -DE/DX = 0.0 ! ! D24 D(22,2,8,1) -109.4443 -DE/DX = 0.0 ! ! D25 D(3,2,22,11) -64.9012 -DE/DX = 0.0 ! ! D26 D(3,2,22,16) 56.523 -DE/DX = 0.0 ! ! D27 D(3,2,22,23) 178.406 -DE/DX = 0.0 ! ! D28 D(5,2,22,11) 166.5996 -DE/DX = 0.0 ! ! D29 D(5,2,22,16) -71.9763 -DE/DX = 0.0 ! ! D30 D(5,2,22,23) 49.9068 -DE/DX = 0.0 ! ! D31 D(8,2,22,11) 51.6539 -DE/DX = 0.0 ! ! D32 D(8,2,22,16) 173.078 -DE/DX = 0.0 ! ! D33 D(8,2,22,23) -65.039 -DE/DX = 0.0 ! ! D34 D(2,3,9,1) -5.6573 -DE/DX = 0.0 ! ! D35 D(6,3,9,1) -154.4477 -DE/DX = 0.0 ! ! D36 D(20,3,9,1) 109.4444 -DE/DX = 0.0 ! ! D37 D(2,3,20,10) 64.9022 -DE/DX = 0.0 ! ! D38 D(2,3,20,18) -56.5221 -DE/DX = 0.0 ! ! D39 D(2,3,20,21) -178.4054 -DE/DX = 0.0 ! ! D40 D(6,3,20,10) -166.5984 -DE/DX = 0.0 ! ! D41 D(6,3,20,18) 71.9773 -DE/DX = 0.0 ! ! D42 D(6,3,20,21) -49.906 -DE/DX = 0.0 ! ! D43 D(9,3,20,10) -51.6524 -DE/DX = 0.0 ! ! D44 D(9,3,20,18) -173.0767 -DE/DX = 0.0 ! ! D45 D(9,3,20,21) 65.04 -DE/DX = 0.0 ! ! D46 D(1,7,12,10) 72.6332 -DE/DX = 0.0 ! ! D47 D(14,7,12,10) -26.0338 -DE/DX = 0.0 ! ! D48 D(1,7,14,11) -72.6272 -DE/DX = 0.0 ! ! D49 D(12,7,14,11) 26.0362 -DE/DX = 0.0 ! ! D50 D(12,10,11,14) 0.0043 -DE/DX = 0.0 ! ! D51 D(12,10,11,15) 116.5443 -DE/DX = 0.0 ! ! D52 D(12,10,11,22) -123.7546 -DE/DX = 0.0 ! ! D53 D(13,10,11,14) -116.536 -DE/DX = 0.0 ! ! D54 D(13,10,11,15) 0.004 -DE/DX = 0.0 ! ! D55 D(13,10,11,22) 119.7051 -DE/DX = 0.0 ! ! D56 D(20,10,11,14) 123.7621 -DE/DX = 0.0 ! ! D57 D(20,10,11,15) -119.6979 -DE/DX = 0.0 ! ! D58 D(20,10,11,22) 0.0033 -DE/DX = 0.0 ! ! D59 D(11,10,12,7) 24.0788 -DE/DX = 0.0 ! ! D60 D(13,10,12,7) 142.791 -DE/DX = 0.0 ! ! D61 D(20,10,12,7) -101.4878 -DE/DX = 0.0 ! ! D62 D(11,10,20,3) -70.0282 -DE/DX = 0.0 ! ! D63 D(11,10,20,18) 32.6106 -DE/DX = 0.0 ! ! D64 D(11,10,20,21) -172.5786 -DE/DX = 0.0 ! ! D65 D(12,10,20,3) 54.9232 -DE/DX = 0.0 ! ! D66 D(12,10,20,18) 157.5621 -DE/DX = 0.0 ! ! D67 D(12,10,20,21) -47.6271 -DE/DX = 0.0 ! ! D68 D(13,10,20,3) 169.3532 -DE/DX = 0.0 ! ! D69 D(13,10,20,18) -88.0079 -DE/DX = 0.0 ! ! D70 D(13,10,20,21) 66.8029 -DE/DX = 0.0 ! ! D71 D(10,11,14,7) -24.0845 -DE/DX = 0.0 ! ! D72 D(15,11,14,7) -142.7965 -DE/DX = 0.0 ! ! D73 D(22,11,14,7) 101.4827 -DE/DX = 0.0 ! ! D74 D(10,11,22,2) 70.0253 -DE/DX = 0.0 ! ! D75 D(10,11,22,16) -32.6157 -DE/DX = 0.0 ! ! D76 D(10,11,22,23) 172.575 -DE/DX = 0.0 ! ! D77 D(14,11,22,2) -54.9266 -DE/DX = 0.0 ! ! D78 D(14,11,22,16) -157.5676 -DE/DX = 0.0 ! ! D79 D(14,11,22,23) 47.6231 -DE/DX = 0.0 ! ! D80 D(15,11,22,2) -169.3565 -DE/DX = 0.0 ! ! D81 D(15,11,22,16) 88.0025 -DE/DX = 0.0 ! ! D82 D(15,11,22,23) -66.8069 -DE/DX = 0.0 ! ! D83 D(17,16,18,19) 0.0007 -DE/DX = 0.0 ! ! D84 D(17,16,18,20) -166.1614 -DE/DX = 0.0 ! ! D85 D(22,16,18,19) 166.1625 -DE/DX = 0.0 ! ! D86 D(22,16,18,20) 0.0004 -DE/DX = 0.0 ! ! D87 D(17,16,22,2) 100.8393 -DE/DX = 0.0 ! ! D88 D(17,16,22,11) -159.4796 -DE/DX = 0.0 ! ! D89 D(17,16,22,23) -5.588 -DE/DX = 0.0 ! ! D90 D(18,16,22,2) -65.2502 -DE/DX = 0.0 ! ! D91 D(18,16,22,11) 34.4309 -DE/DX = 0.0 ! ! D92 D(18,16,22,23) -171.6774 -DE/DX = 0.0 ! ! D93 D(16,18,20,3) 65.2481 -DE/DX = 0.0 ! ! D94 D(16,18,20,10) -34.4299 -DE/DX = 0.0 ! ! D95 D(16,18,20,21) 171.677 -DE/DX = 0.0 ! ! D96 D(19,18,20,3) -100.8416 -DE/DX = 0.0 ! ! D97 D(19,18,20,10) 159.4804 -DE/DX = 0.0 ! ! 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0000147|||@ CHEMISTRY BEGAN BY SAYING IT WOULD CHANGE THE BASER METALS INTO GOLD. BY NOT DOING THAT IT HAS DONE MUCH GREATER THINGS. -- RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 15 minutes 26.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 03 15:58:12 2017.