Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1960. 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 13-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\YEAR 3\Transition states\Exercise 2\TS_exo_B3LYP_2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; -------------- TS_exo_B3LYP_2 -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.024 -0.70162 -0.70317 C -2.02309 0.70475 -0.70159 C -1.093 1.35479 0.10244 C -0.70268 0.76871 1.43532 C -0.70334 -0.77225 1.43349 C -1.09508 -1.35478 0.09953 H -2.61902 -1.24549 -1.42991 H -2.61746 1.25107 -1.427 H -0.93296 2.42867 0.01087 H 0.28869 1.15779 1.74311 H 0.28801 -1.16293 1.73944 H -0.93605 -2.42853 0.00514 H -1.42162 1.13982 2.19546 H -1.42192 -1.14459 2.19335 C 0.62817 -0.69944 -0.99715 C 0.6283 0.70142 -0.99556 C 2.36122 -0.0008 0.35912 H 3.40318 -0.00088 0.01222 H 2.21822 -0.00173 1.44735 O 1.6968 -1.16511 -0.19978 O 1.69764 1.16495 -0.19766 H 0.36771 -1.4148 -1.75384 H 0.36872 1.41826 -1.75125 Add virtual bond connecting atoms C15 and C6 Dist= 4.05D+00. Add virtual bond connecting atoms C16 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms H19 and H10 Dist= 4.29D+00. Add virtual bond connecting atoms H19 and H11 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4064 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3906 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0854 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3907 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0853 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5075 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0896 calculate D2E/DX2 analytically ! ! R8 R(3,16) 2.1437 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.541 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1086 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.1101 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5074 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1086 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.1101 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0896 calculate D2E/DX2 analytically ! ! R16 R(6,15) 2.1452 calculate D2E/DX2 analytically ! ! R17 R(10,19) 2.2705 calculate D2E/DX2 analytically ! ! R18 R(11,19) 2.2714 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4009 calculate D2E/DX2 analytically ! ! R20 R(15,20) 1.4123 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.0734 calculate D2E/DX2 analytically ! ! R22 R(16,21) 1.4124 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.0735 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.0982 calculate D2E/DX2 analytically ! ! R25 R(17,19) 1.0976 calculate D2E/DX2 analytically ! ! R26 R(17,20) 1.4524 calculate D2E/DX2 analytically ! ! R27 R(17,21) 1.4523 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9436 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.146 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.1548 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.937 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.1497 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.1567 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.174 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.6849 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 95.6483 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 114.8006 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 97.2662 calculate D2E/DX2 analytically ! ! A12 A(9,3,16) 98.0138 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.807 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 109.9122 calculate D2E/DX2 analytically ! ! A15 A(3,4,13) 107.9252 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.5907 calculate D2E/DX2 analytically ! ! A17 A(5,4,13) 109.5623 calculate D2E/DX2 analytically ! ! A18 A(10,4,13) 105.766 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.8055 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 110.591 calculate D2E/DX2 analytically ! ! A21 A(4,5,14) 109.5642 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 109.9032 calculate D2E/DX2 analytically ! ! A23 A(6,5,14) 107.9324 calculate D2E/DX2 analytically ! ! A24 A(11,5,14) 105.7675 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.1921 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 120.688 calculate D2E/DX2 analytically ! ! A27 A(1,6,15) 95.6254 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 114.8072 calculate D2E/DX2 analytically ! ! A29 A(5,6,15) 97.215 calculate D2E/DX2 analytically ! ! A30 A(12,6,15) 98.0204 calculate D2E/DX2 analytically ! ! A31 A(4,10,19) 122.9959 calculate D2E/DX2 analytically ! ! A32 A(5,11,19) 122.9733 calculate D2E/DX2 analytically ! ! A33 A(6,15,16) 107.7575 calculate D2E/DX2 analytically ! ! A34 A(6,15,20) 102.6186 calculate D2E/DX2 analytically ! ! A35 A(6,15,22) 87.815 calculate D2E/DX2 analytically ! ! A36 A(16,15,20) 109.2088 calculate D2E/DX2 analytically ! ! A37 A(16,15,22) 131.8576 calculate D2E/DX2 analytically ! ! A38 A(20,15,22) 111.2145 calculate D2E/DX2 analytically ! ! A39 A(3,16,15) 107.776 calculate D2E/DX2 analytically ! ! A40 A(3,16,21) 102.6236 calculate D2E/DX2 analytically ! ! A41 A(3,16,23) 87.8721 calculate D2E/DX2 analytically ! ! A42 A(15,16,21) 109.2013 calculate D2E/DX2 analytically ! ! A43 A(15,16,23) 131.833 calculate D2E/DX2 analytically ! ! A44 A(21,16,23) 111.1992 calculate D2E/DX2 analytically ! ! A45 A(18,17,19) 115.9008 calculate D2E/DX2 analytically ! ! A46 A(18,17,20) 108.2058 calculate D2E/DX2 analytically ! ! A47 A(18,17,21) 108.2077 calculate D2E/DX2 analytically ! ! A48 A(19,17,20) 108.7385 calculate D2E/DX2 analytically ! ! A49 A(19,17,21) 108.7386 calculate D2E/DX2 analytically ! ! A50 A(20,17,21) 106.6732 calculate D2E/DX2 analytically ! ! A51 A(10,19,11) 61.4554 calculate D2E/DX2 analytically ! ! A52 A(10,19,17) 103.8538 calculate D2E/DX2 analytically ! ! A53 A(11,19,17) 103.8068 calculate D2E/DX2 analytically ! ! A54 A(15,20,17) 107.4024 calculate D2E/DX2 analytically ! ! A55 A(16,21,17) 107.4017 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0142 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 170.1668 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -170.145 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0075 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 35.2891 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -169.2383 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,15) -66.4419 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -154.6559 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) 0.8167 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,15) 103.6131 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -35.3285 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 169.2753 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) 66.4729 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 154.6231 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -0.7731 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) -103.5755 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 33.6705 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 157.5951 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,13) -87.5133 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -169.5595 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -45.635 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,13) 69.2567 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) -67.2182 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,10) 56.7064 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,13) 171.598 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,15) -58.2836 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,21) -173.4808 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,23) 75.2652 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,15) 63.1681 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,21) -52.0291 calculate D2E/DX2 analytically ! ! D31 D(4,3,16,23) -163.2831 calculate D2E/DX2 analytically ! ! D32 D(9,3,16,15) 179.5901 calculate D2E/DX2 analytically ! ! D33 D(9,3,16,21) 64.3929 calculate D2E/DX2 analytically ! ! D34 D(9,3,16,23) -46.8611 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -0.0402 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 123.4968 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,14) -120.2985 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -123.5899 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) -0.0529 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,14) 116.1519 calculate D2E/DX2 analytically ! ! D41 D(13,4,5,6) 120.2085 calculate D2E/DX2 analytically ! ! D42 D(13,4,5,11) -116.2545 calculate D2E/DX2 analytically ! ! D43 D(13,4,5,14) -0.0497 calculate D2E/DX2 analytically ! ! D44 D(3,4,10,19) -98.602 calculate D2E/DX2 analytically ! ! D45 D(5,4,10,19) 26.6028 calculate D2E/DX2 analytically ! ! D46 D(13,4,10,19) 145.1402 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) -33.6015 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) 169.5574 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,15) 67.2328 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,1) -157.5186 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,12) 45.6404 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,15) -56.6842 calculate D2E/DX2 analytically ! ! D53 D(14,5,6,1) 87.5887 calculate D2E/DX2 analytically ! ! D54 D(14,5,6,12) -69.2523 calculate D2E/DX2 analytically ! ! D55 D(14,5,6,15) -171.5769 calculate D2E/DX2 analytically ! ! D56 D(4,5,11,19) -26.4966 calculate D2E/DX2 analytically ! ! D57 D(6,5,11,19) 98.6999 calculate D2E/DX2 analytically ! ! D58 D(14,5,11,19) -145.0374 calculate D2E/DX2 analytically ! ! D59 D(1,6,15,16) 58.2407 calculate D2E/DX2 analytically ! ! D60 D(1,6,15,20) 173.4366 calculate D2E/DX2 analytically ! ! D61 D(1,6,15,22) -75.3068 calculate D2E/DX2 analytically ! ! D62 D(5,6,15,16) -63.2149 calculate D2E/DX2 analytically ! ! D63 D(5,6,15,20) 51.9811 calculate D2E/DX2 analytically ! ! D64 D(5,6,15,22) 163.2377 calculate D2E/DX2 analytically ! ! D65 D(12,6,15,16) -179.6337 calculate D2E/DX2 analytically ! ! D66 D(12,6,15,20) -64.4378 calculate D2E/DX2 analytically ! ! D67 D(12,6,15,22) 46.8188 calculate D2E/DX2 analytically ! ! D68 D(4,10,19,11) -29.1521 calculate D2E/DX2 analytically ! ! D69 D(4,10,19,17) 69.2233 calculate D2E/DX2 analytically ! ! D70 D(5,11,19,10) 29.1032 calculate D2E/DX2 analytically ! ! D71 D(5,11,19,17) -69.3505 calculate D2E/DX2 analytically ! ! D72 D(6,15,16,3) 0.0233 calculate D2E/DX2 analytically ! ! D73 D(6,15,16,21) 110.7969 calculate D2E/DX2 analytically ! ! D74 D(6,15,16,23) -103.5478 calculate D2E/DX2 analytically ! ! D75 D(20,15,16,3) -110.7389 calculate D2E/DX2 analytically ! ! D76 D(20,15,16,21) 0.0347 calculate D2E/DX2 analytically ! ! D77 D(20,15,16,23) 145.69 calculate D2E/DX2 analytically ! ! D78 D(22,15,16,3) 103.5066 calculate D2E/DX2 analytically ! ! D79 D(22,15,16,21) -145.7198 calculate D2E/DX2 analytically ! ! D80 D(22,15,16,23) -0.0645 calculate D2E/DX2 analytically ! ! D81 D(6,15,20,17) -112.0997 calculate D2E/DX2 analytically ! ! D82 D(16,15,20,17) 2.0399 calculate D2E/DX2 analytically ! ! D83 D(22,15,20,17) 155.3219 calculate D2E/DX2 analytically ! ! D84 D(3,16,21,17) 112.0649 calculate D2E/DX2 analytically ! ! D85 D(15,16,21,17) -2.0951 calculate D2E/DX2 analytically ! ! D86 D(23,16,21,17) -155.2956 calculate D2E/DX2 analytically ! ! D87 D(18,17,19,10) 148.2786 calculate D2E/DX2 analytically ! ! D88 D(18,17,19,11) -148.2213 calculate D2E/DX2 analytically ! ! D89 D(20,17,19,10) -89.6155 calculate D2E/DX2 analytically ! ! D90 D(20,17,19,11) -26.1155 calculate D2E/DX2 analytically ! ! D91 D(21,17,19,10) 26.1702 calculate D2E/DX2 analytically ! ! D92 D(21,17,19,11) 89.6703 calculate D2E/DX2 analytically ! ! D93 D(18,17,20,15) -119.4839 calculate D2E/DX2 analytically ! ! D94 D(19,17,20,15) 113.8507 calculate D2E/DX2 analytically ! ! D95 D(21,17,20,15) -3.2606 calculate D2E/DX2 analytically ! ! D96 D(18,17,21,16) 119.5032 calculate D2E/DX2 analytically ! ! D97 D(19,17,21,16) -113.8301 calculate D2E/DX2 analytically ! ! D98 D(20,17,21,16) 3.2812 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.024004 -0.701620 -0.703168 2 6 0 -2.023087 0.704750 -0.701593 3 6 0 -1.092999 1.354792 0.102436 4 6 0 -0.702682 0.768708 1.435323 5 6 0 -0.703341 -0.772254 1.433493 6 6 0 -1.095082 -1.354775 0.099531 7 1 0 -2.619020 -1.245489 -1.429910 8 1 0 -2.617456 1.251072 -1.426997 9 1 0 -0.932964 2.428669 0.010865 10 1 0 0.288691 1.157794 1.743106 11 1 0 0.288007 -1.162933 1.739443 12 1 0 -0.936054 -2.428527 0.005143 13 1 0 -1.421620 1.139822 2.195457 14 1 0 -1.421924 -1.144591 2.193354 15 6 0 0.628169 -0.699436 -0.997154 16 6 0 0.628302 0.701419 -0.995560 17 6 0 2.361223 -0.000802 0.359121 18 1 0 3.403180 -0.000882 0.012215 19 1 0 2.218221 -0.001730 1.447345 20 8 0 1.696795 -1.165113 -0.199775 21 8 0 1.697644 1.164945 -0.197663 22 1 0 0.367713 -1.414804 -1.753842 23 1 0 0.368719 1.418255 -1.751245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406371 0.000000 3 C 2.396789 1.390712 0.000000 4 C 2.912198 2.512761 1.507458 0.000000 5 C 2.512859 2.912364 2.539266 1.540963 0.000000 6 C 1.390623 2.396797 2.709569 2.539192 1.507397 7 H 1.085353 2.165413 3.382053 3.992355 3.477478 8 H 2.165438 1.085336 2.161919 3.477342 3.992504 9 H 3.391006 2.160523 1.089591 2.199450 3.510343 10 H 3.845807 3.395014 2.153990 1.108575 2.192048 11 H 3.394783 3.845524 3.305436 2.192075 1.108606 12 H 2.160451 3.390950 3.787823 3.510298 2.199450 13 H 3.486517 2.990644 2.129540 1.110136 2.180034 14 H 2.991415 3.487431 3.275217 2.180053 1.110128 15 C 2.668418 3.014673 2.896786 3.137444 2.772412 16 C 3.014753 2.667638 2.143681 2.772226 3.137720 17 C 4.566160 4.565643 3.719566 3.337345 3.337809 18 H 5.518798 5.518316 4.696980 4.413118 4.413452 19 H 4.807393 4.806843 3.822710 3.020827 3.021494 20 O 3.783196 4.193534 3.771499 3.488653 2.929600 21 O 4.194075 3.782798 2.813146 2.930053 3.489719 22 H 2.707925 3.363876 3.640070 4.010517 3.423322 23 H 3.364143 2.707692 2.361521 3.424037 4.011259 6 7 8 9 10 6 C 0.000000 7 H 2.161833 0.000000 8 H 3.382063 2.496563 0.000000 9 H 3.787954 4.291626 2.508325 0.000000 10 H 3.305929 4.929359 4.301621 2.471482 0.000000 11 H 2.153845 4.301444 4.929044 4.168736 2.320730 12 H 1.089561 2.508252 4.291572 4.857200 4.169198 13 H 3.274530 4.501862 3.816356 2.583090 1.769211 14 H 2.129577 3.817232 4.502826 4.215510 2.903430 15 C 2.145176 3.321097 3.810948 3.638445 3.327698 16 C 2.897794 3.811064 3.320121 2.536501 2.797124 17 C 3.721112 5.436239 5.435499 4.107953 2.748299 18 H 4.698405 6.316301 6.315598 4.970399 3.746806 19 H 3.824305 5.764064 5.763257 4.230872 2.270475 20 O 2.814273 4.488424 5.094780 4.458169 3.339677 21 O 3.773146 5.095313 4.487624 2.925847 2.398288 22 H 2.361856 3.009015 4.015589 4.424730 4.342021 23 H 3.641124 4.015641 3.008376 2.412539 3.504958 11 12 13 14 15 11 H 0.000000 12 H 2.471406 0.000000 13 H 2.904041 4.215017 0.000000 14 H 1.769247 2.583182 2.284414 0.000000 15 C 2.796337 2.537942 4.216310 3.818427 0.000000 16 C 3.327439 3.639393 3.817979 4.216675 1.400856 17 C 2.748465 4.109889 4.356955 4.357163 2.308906 18 H 3.746729 4.972169 5.417236 5.417293 3.034385 19 H 2.271440 4.233053 3.887320 3.887585 2.998439 20 O 2.396926 2.927473 4.557891 3.931144 1.412314 21 O 3.340430 4.459881 3.931598 4.558796 2.293225 22 H 3.503260 2.412772 5.032374 4.342369 1.073390 23 H 4.342113 4.425501 4.342729 5.033333 2.262870 16 17 18 19 20 16 C 0.000000 17 C 2.308959 0.000000 18 H 3.034598 1.098189 0.000000 19 H 2.998341 1.097580 1.861109 0.000000 20 O 2.293228 1.452394 2.076565 2.082870 0.000000 21 O 1.412441 1.452347 2.076549 2.082830 2.330059 22 H 2.263029 3.230804 3.785788 3.958378 2.060080 23 H 1.073451 3.230703 3.785722 3.958282 3.293119 21 22 23 21 O 0.000000 22 H 3.293253 0.000000 23 H 2.060055 2.833060 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 -2.024004 -0.701620 -0.703168 2 6 0 -2.023087 0.704750 -0.701593 3 6 0 -1.092999 1.354792 0.102436 4 6 0 -0.702682 0.768708 1.435323 5 6 0 -0.703341 -0.772254 1.433493 6 6 0 -1.095082 -1.354775 0.099531 7 1 0 -2.619020 -1.245489 -1.429910 8 1 0 -2.617456 1.251072 -1.426997 9 1 0 -0.932964 2.428669 0.010865 10 1 0 0.288691 1.157794 1.743106 11 1 0 0.288007 -1.162933 1.739443 12 1 0 -0.936054 -2.428527 0.005143 13 1 0 -1.421620 1.139822 2.195457 14 1 0 -1.421924 -1.144591 2.193354 15 6 0 0.628169 -0.699436 -0.997154 16 6 0 0.628302 0.701419 -0.995560 17 6 0 2.361223 -0.000802 0.359121 18 1 0 3.403180 -0.000882 0.012215 19 1 0 2.218221 -0.001730 1.447345 20 8 0 1.696795 -1.165113 -0.199775 21 8 0 1.697644 1.164945 -0.197663 22 1 0 0.367713 -1.414804 -1.753842 23 1 0 0.368719 1.418255 -1.751245 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000607 1.0978616 1.0232346 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.824813187426 -1.325869860948 -1.328795037591 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 -3.824813187426 -1.325869860948 -1.328795037591 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 -3.824813187426 -1.325869860948 -1.328795037591 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.824813187426 -1.325869860948 -1.328795037591 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -3.823080391534 1.331784280612 -1.325818718931 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 -3.823080391534 1.331784280612 -1.325818718931 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 -3.823080391534 1.331784280612 -1.325818718931 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -3.823080391534 1.331784280612 -1.325818718931 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.065468830402 2.560185690358 0.193575893967 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.065468830402 2.560185690358 0.193575893967 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.065468830402 2.560185690358 0.193575893967 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.065468830402 2.560185690358 0.193575893967 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.327876560815 1.452647462520 2.712367290050 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.327876560815 1.452647462520 2.712367290050 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.327876560815 1.452647462520 2.712367290050 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.327876560815 1.452647462520 2.712367290050 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -1.329121799423 -1.459348698703 2.708909091227 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 C5 Shell 18 SP 3 bf 62 - 65 -1.329121799423 -1.459348698703 2.708909091227 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 C5 Shell 19 SP 1 bf 66 - 69 -1.329121799423 -1.459348698703 2.708909091227 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -1.329121799423 -1.459348698703 2.708909091227 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -2.069404970079 -2.560153878469 0.188086239550 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 C6 Shell 22 SP 3 bf 77 - 80 -2.069404970079 -2.560153878469 0.188086239550 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 C6 Shell 23 SP 1 bf 81 - 84 -2.069404970079 -2.560153878469 0.188086239550 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -2.069404970079 -2.560153878469 0.188086239550 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -4.949230440024 -2.353633358219 -2.702138386856 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -4.949230440024 -2.353633358219 -2.702138386856 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -4.946275055643 2.364183205916 -2.696633614631 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -4.946275055643 2.364183205916 -2.696633614631 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -1.763046572082 4.589519130205 0.020531782252 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -1.763046572082 4.589519130205 0.020531782252 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.545546881767 2.187913503149 3.293992868408 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.545546881767 2.187913503149 3.293992868408 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 0.544254446010 -2.197624956085 3.287070801583 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 0.544254446010 -2.197624956085 3.287070801583 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.768885539269 -4.589251083725 0.009718769320 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.768885539269 -4.589251083725 0.009718769320 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -2.686472509234 2.153951244184 4.148812374345 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -2.686472509234 2.153951244184 4.148812374345 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -2.687046851204 -2.162963700238 4.144838280287 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -2.687046851204 -2.162963700238 4.144838280287 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 1.187067439479 -1.321742542602 -1.884348064493 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 1.187067439479 -1.321742542602 -1.884348064493 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 1.187067439479 -1.321742542602 -1.884348064493 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 1.187067439479 -1.321742542602 -1.884348064493 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.187318690408 1.325489759289 -1.881335841037 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 1.187318690408 1.325489759289 -1.881335841037 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 1.187318690408 1.325489759289 -1.881335841037 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.187318690408 1.325489759289 -1.881335841037 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 4.462064831763 -0.001515513234 0.678640246386 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 4.462064831763 -0.001515513234 0.678640246386 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 4.462064831763 -0.001515513234 0.678640246386 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 4.462064831763 -0.001515513234 0.678640246386 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 6.431078204011 -0.001666629851 0.023082912531 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 6.431078204011 -0.001666629851 0.023082912531 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 4.191830215363 -0.003269187522 2.735085577620 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 4.191830215363 -0.003269187522 2.735085577620 0.1612777588D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.206477945434 -2.201744475940 -0.377520130379 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.206477945434 -2.201744475940 -0.377520130379 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.206477945434 -2.201744475940 -0.377520130379 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.206477945434 -2.201744475940 -0.377520130379 0.8000000000D+00 0.1000000000D+01 Atom O21 Shell 61 S 6 bf 171 - 171 3.208082185453 2.201427017850 -0.373529028786 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 O21 Shell 62 SP 3 bf 172 - 175 3.208082185453 2.201427017850 -0.373529028786 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 O21 Shell 63 SP 1 bf 176 - 179 3.208082185453 2.201427017850 -0.373529028786 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O21 Shell 64 D 1 bf 180 - 185 3.208082185453 2.201427017850 -0.373529028786 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 0.694876972017 -2.673592162199 -3.314281152534 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 0.694876972017 -2.673592162199 -3.314281152534 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 0.696777869363 2.680113466168 -3.309373533767 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 0.696777869363 2.680113466168 -3.309373533767 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 660.4987921324 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) = -500.481866368 A.U. after 15 cycles NFock= 15 Conv=0.47D-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= 1.20D-01 1.25D-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= 2.04D-02 3.98D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D-04 1.66D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.80D-07 6.74D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.16D-10 2.39D-06. 58 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.00D-13 6.31D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.79D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 6.94D-16 Solved reduced A of dimension 390 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 -- -19.17045 -19.17040 -10.29325 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18820 -10.18817 -10.18051 -10.18031 -10.16680 Alpha occ. eigenvalues -- -10.16629 -1.08807 -0.99938 -0.83508 -0.76056 Alpha occ. eigenvalues -- -0.73413 -0.73231 -0.64131 -0.61237 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52754 -0.51146 -0.49355 -0.47095 Alpha occ. eigenvalues -- -0.44315 -0.44293 -0.43498 -0.40647 -0.39957 Alpha occ. eigenvalues -- -0.38839 -0.38587 -0.37217 -0.35579 -0.34716 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31365 -0.27943 -0.20260 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00074 0.01774 0.08054 0.10705 0.11392 Alpha virt. eigenvalues -- 0.12098 0.12597 0.13279 0.14452 0.14639 Alpha virt. eigenvalues -- 0.16447 0.16840 0.17585 0.19158 0.19229 Alpha virt. eigenvalues -- 0.20308 0.22878 0.23537 0.24294 0.25298 Alpha virt. eigenvalues -- 0.30959 0.31384 0.32789 0.35849 0.43746 Alpha virt. eigenvalues -- 0.47155 0.47588 0.49325 0.51331 0.52268 Alpha virt. eigenvalues -- 0.54236 0.54443 0.55283 0.56183 0.57467 Alpha virt. eigenvalues -- 0.60551 0.61899 0.63675 0.64621 0.67781 Alpha virt. eigenvalues -- 0.68825 0.70861 0.72266 0.74505 0.77136 Alpha virt. eigenvalues -- 0.77858 0.80106 0.80766 0.81615 0.83404 Alpha virt. eigenvalues -- 0.85085 0.85168 0.85699 0.88175 0.88272 Alpha virt. eigenvalues -- 0.88865 0.89391 0.89602 0.91402 0.92471 Alpha virt. eigenvalues -- 0.94191 0.95262 1.00790 1.01478 1.02674 Alpha virt. eigenvalues -- 1.03802 1.09773 1.09870 1.12961 1.18739 Alpha virt. eigenvalues -- 1.18872 1.22331 1.23678 1.28180 1.29235 Alpha virt. eigenvalues -- 1.37842 1.37964 1.42827 1.44453 1.45106 Alpha virt. eigenvalues -- 1.48256 1.50278 1.51878 1.53106 1.62212 Alpha virt. eigenvalues -- 1.64715 1.66550 1.71389 1.73666 1.77198 Alpha virt. eigenvalues -- 1.77559 1.79564 1.85592 1.86275 1.89937 Alpha virt. eigenvalues -- 1.91563 1.93144 1.96923 1.98784 1.99398 Alpha virt. eigenvalues -- 2.00539 2.02755 2.03243 2.05745 2.10416 Alpha virt. eigenvalues -- 2.12866 2.15877 2.16383 2.21806 2.24010 Alpha virt. eigenvalues -- 2.25826 2.27020 2.30437 2.31428 2.32076 Alpha virt. eigenvalues -- 2.38542 2.40978 2.41150 2.44512 2.45771 Alpha virt. eigenvalues -- 2.48416 2.52546 2.54767 2.59564 2.62919 Alpha virt. eigenvalues -- 2.67328 2.69128 2.69857 2.70416 2.73702 Alpha virt. eigenvalues -- 2.75654 2.83400 2.84922 2.85995 2.94537 Alpha virt. eigenvalues -- 3.11852 3.14232 4.01456 4.14538 4.14961 Alpha virt. eigenvalues -- 4.25171 4.27633 4.37385 4.41238 4.46803 Alpha virt. eigenvalues -- 4.51212 4.67789 4.94109 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17045 -19.17040 -10.29325 -10.24124 -10.24071 1 1 C 1S 0.00002 0.00000 -0.00002 -0.00010 -0.00004 2 2S 0.00013 -0.00002 -0.00008 -0.00017 -0.00011 3 2PX -0.00001 -0.00001 -0.00001 -0.00006 -0.00004 4 2PY 0.00001 0.00001 -0.00005 -0.00002 0.00001 5 2PZ -0.00003 -0.00001 0.00001 0.00001 -0.00003 6 3S -0.00137 0.00040 0.00029 0.00049 -0.00133 7 3PX -0.00056 0.00021 0.00030 0.00006 -0.00070 8 3PY -0.00005 0.00024 0.00026 -0.00011 -0.00045 9 3PZ -0.00033 0.00017 0.00022 -0.00006 -0.00075 10 4XX 0.00000 -0.00001 -0.00001 -0.00003 0.00001 11 4YY 0.00002 0.00000 -0.00003 -0.00007 -0.00007 12 4ZZ 0.00004 0.00000 -0.00003 -0.00011 -0.00005 13 4XY 0.00001 0.00000 0.00001 -0.00002 -0.00001 14 4XZ -0.00003 0.00000 0.00002 -0.00002 -0.00001 15 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00007 16 2 C 1S -0.00001 0.00002 -0.00002 -0.00010 0.00004 17 2S -0.00003 0.00012 -0.00008 -0.00018 0.00011 18 2PX -0.00001 -0.00001 -0.00001 -0.00007 0.00004 19 2PY -0.00001 -0.00001 0.00005 0.00002 0.00001 20 2PZ -0.00001 -0.00003 0.00001 0.00001 0.00003 21 3S 0.00051 -0.00134 0.00030 0.00044 0.00134 22 3PX 0.00026 -0.00054 0.00030 0.00003 0.00070 23 3PY -0.00024 0.00003 -0.00026 0.00013 -0.00044 24 3PZ 0.00020 -0.00032 0.00022 -0.00009 0.00075 25 4XX 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 26 4YY 0.00000 0.00002 -0.00003 -0.00007 0.00007 27 4ZZ -0.00001 0.00004 -0.00003 -0.00011 0.00005 28 4XY 0.00000 -0.00001 -0.00001 0.00002 0.00000 29 4XZ 0.00000 -0.00003 0.00002 -0.00002 0.00001 30 4YZ 0.00001 -0.00001 0.00000 0.00007 -0.00007 31 3 C 1S 0.00001 -0.00002 0.00006 -0.00007 0.00021 32 2S 0.00004 -0.00015 0.00018 -0.00049 0.00108 33 2PX 0.00001 0.00005 0.00003 -0.00004 -0.00002 34 2PY 0.00001 0.00000 -0.00006 0.00008 -0.00013 35 2PZ 0.00001 0.00002 0.00002 -0.00006 0.00017 36 3S -0.00056 0.00129 -0.00118 0.00199 -0.00511 37 3PX -0.00008 -0.00025 -0.00025 0.00105 -0.00108 38 3PY 0.00027 -0.00059 0.00082 -0.00049 0.00183 39 3PZ -0.00015 -0.00032 -0.00040 -0.00010 0.00005 40 4XX -0.00001 0.00004 0.00005 -0.00003 0.00008 41 4YY 0.00000 0.00000 0.00004 -0.00020 0.00029 42 4ZZ 0.00001 0.00001 0.00006 -0.00013 0.00021 43 4XY 0.00000 0.00002 0.00003 -0.00008 0.00014 44 4XZ -0.00001 0.00002 -0.00004 -0.00010 0.00014 45 4YZ 0.00001 0.00002 0.00002 0.00004 -0.00007 46 4 C 1S -0.00002 0.00001 -0.00004 -0.00011 0.00015 47 2S -0.00008 0.00002 -0.00010 -0.00016 0.00035 48 2PX -0.00003 0.00004 -0.00009 -0.00014 0.00013 49 2PY 0.00001 0.00000 0.00007 0.00005 0.00002 50 2PZ 0.00001 -0.00006 0.00002 0.00021 -0.00029 51 3S 0.00073 -0.00018 0.00078 -0.00016 -0.00023 52 3PX 0.00012 0.00004 0.00010 0.00065 -0.00158 53 3PY -0.00019 0.00034 -0.00001 -0.00022 0.00097 54 3PZ -0.00035 0.00049 -0.00057 -0.00027 0.00039 55 4XX -0.00003 0.00004 -0.00006 -0.00007 0.00011 56 4YY -0.00001 0.00001 -0.00005 -0.00011 0.00012 57 4ZZ -0.00002 0.00000 -0.00001 -0.00011 0.00017 58 4XY -0.00001 0.00000 0.00003 0.00001 0.00006 59 4XZ 0.00001 -0.00003 0.00003 -0.00001 0.00000 60 4YZ 0.00001 -0.00001 -0.00002 -0.00004 -0.00005 61 5 C 1S 0.00001 -0.00002 -0.00004 -0.00010 -0.00015 62 2S 0.00002 -0.00008 -0.00010 -0.00015 -0.00035 63 2PX 0.00004 -0.00003 -0.00009 -0.00013 -0.00014 64 2PY 0.00000 -0.00001 -0.00007 -0.00005 0.00002 65 2PZ -0.00006 0.00001 0.00002 0.00020 0.00030 66 3S -0.00024 0.00071 0.00077 -0.00016 0.00023 67 3PX 0.00004 0.00012 0.00010 0.00058 0.00160 68 3PY -0.00036 0.00016 0.00001 0.00018 0.00098 69 3PZ 0.00052 -0.00031 -0.00057 -0.00026 -0.00040 70 4XX 0.00004 -0.00003 -0.00006 -0.00007 -0.00012 71 4YY 0.00001 -0.00001 -0.00005 -0.00011 -0.00012 72 4ZZ 0.00000 -0.00002 -0.00001 -0.00010 -0.00017 73 4XY 0.00000 0.00001 -0.00003 -0.00001 0.00006 74 4XZ -0.00003 0.00001 0.00003 -0.00001 0.00000 75 4YZ 0.00001 -0.00001 0.00002 0.00004 -0.00004 76 6 C 1S -0.00002 0.00000 0.00006 -0.00006 -0.00022 77 2S -0.00015 0.00003 0.00018 -0.00044 -0.00110 78 2PX 0.00005 0.00002 0.00003 -0.00004 0.00002 79 2PY 0.00000 -0.00001 0.00006 -0.00007 -0.00013 80 2PZ 0.00002 0.00001 0.00002 -0.00005 -0.00017 81 3S 0.00133 -0.00045 -0.00117 0.00177 0.00518 82 3PX -0.00024 -0.00010 -0.00025 0.00100 0.00112 83 3PY 0.00061 -0.00022 -0.00082 0.00041 0.00184 84 3PZ -0.00030 -0.00018 -0.00040 -0.00009 -0.00005 85 4XX 0.00004 -0.00001 0.00005 -0.00003 -0.00008 86 4YY 0.00000 0.00000 0.00004 -0.00018 -0.00029 87 4ZZ 0.00001 0.00001 0.00006 -0.00012 -0.00022 88 4XY -0.00002 -0.00001 -0.00003 0.00008 0.00014 89 4XZ 0.00002 -0.00001 -0.00004 -0.00010 -0.00015 90 4YZ -0.00001 -0.00001 -0.00002 -0.00003 -0.00007 91 7 H 1S 0.00002 0.00002 0.00003 0.00002 -0.00003 92 2S -0.00009 0.00009 0.00014 -0.00019 -0.00037 93 8 H 1S 0.00002 0.00002 0.00003 0.00002 0.00003 94 2S 0.00009 -0.00009 0.00014 -0.00021 0.00036 95 9 H 1S 0.00000 0.00002 -0.00001 -0.00009 0.00010 96 2S -0.00005 0.00012 -0.00027 -0.00006 -0.00003 97 10 H 1S -0.00006 0.00010 -0.00008 -0.00004 0.00016 98 2S 0.00000 -0.00047 0.00006 -0.00041 0.00042 99 11 H 1S 0.00010 -0.00005 -0.00008 -0.00003 -0.00016 100 2S -0.00047 -0.00003 0.00006 -0.00039 -0.00043 101 12 H 1S 0.00002 0.00000 -0.00001 -0.00008 -0.00010 102 2S 0.00012 -0.00004 -0.00027 -0.00007 0.00002 103 13 H 1S 0.00001 -0.00004 0.00002 0.00005 -0.00012 104 2S 0.00010 -0.00016 0.00018 0.00054 -0.00086 105 14 H 1S -0.00004 0.00000 0.00002 0.00004 0.00012 106 2S -0.00017 0.00009 0.00017 0.00050 0.00088 107 15 C 1S 0.00001 0.00000 -0.00014 0.68775 0.71650 108 2S 0.00025 0.00009 -0.00042 0.03397 0.03662 109 2PX 0.00025 -0.00003 0.00001 0.00032 0.00028 110 2PY -0.00015 -0.00002 -0.00013 -0.00018 0.00016 111 2PZ 0.00019 -0.00001 0.00001 0.00057 0.00073 112 3S -0.00216 0.00007 0.00097 -0.00749 -0.02217 113 3PX -0.00099 0.00034 0.00065 0.00012 -0.00052 114 3PY 0.00071 0.00004 0.00051 0.00078 -0.00570 115 3PZ -0.00084 0.00033 0.00076 -0.00103 -0.00437 116 4XX 0.00014 -0.00002 0.00006 -0.00624 -0.00619 117 4YY 0.00010 -0.00009 -0.00004 -0.00627 -0.00584 118 4ZZ 0.00007 -0.00002 -0.00005 -0.00619 -0.00608 119 4XY -0.00009 -0.00002 0.00004 -0.00008 0.00005 120 4XZ 0.00009 -0.00002 0.00016 0.00016 0.00012 121 4YZ -0.00008 -0.00003 0.00000 0.00011 0.00003 122 16 C 1S 0.00000 0.00001 -0.00014 0.71613 -0.68813 123 2S 0.00007 0.00026 -0.00042 0.03542 -0.03522 124 2PX -0.00005 0.00025 0.00001 0.00033 -0.00026 125 2PY 0.00001 0.00015 0.00013 0.00017 0.00017 126 2PZ -0.00003 0.00019 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0.00010 -0.00870 0.00008 0.00000 147 4YY 0.00030 0.00032 -0.00878 -0.00001 0.00000 148 4ZZ 0.00008 0.00008 -0.00871 -0.00004 0.00000 149 4XY 0.00013 -0.00012 0.00000 0.00000 0.00000 150 4XZ 0.00008 0.00008 -0.00003 0.00022 0.00000 151 4YZ 0.00013 -0.00012 0.00000 0.00000 0.00002 152 18 H 1S 0.00012 0.00013 -0.00018 -0.00010 0.00000 153 2S 0.00008 0.00008 0.00246 0.00002 0.00000 154 19 H 1S 0.00008 0.00009 -0.00008 -0.00011 0.00000 155 2S 0.00015 0.00016 0.00274 0.00000 0.00000 156 20 O 1S 0.99192 0.03961 -0.00008 -0.00005 -0.00016 157 2S 0.02569 0.00109 -0.00007 -0.00001 -0.00050 158 2PX -0.00020 -0.00001 -0.00008 0.00008 0.00004 159 2PY 0.00086 0.00002 0.00000 0.00003 -0.00003 160 2PZ -0.00014 0.00001 -0.00006 0.00006 0.00002 161 3S 0.01306 0.00035 0.00167 0.00060 0.00467 162 3PX -0.00040 0.00008 0.00058 -0.00048 -0.00093 163 3PY 0.00036 0.00010 -0.00011 -0.00054 0.00055 164 3PZ -0.00014 0.00001 0.00044 -0.00018 -0.00018 165 4XX -0.00821 -0.00030 -0.00017 -0.00019 -0.00038 166 4YY 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40 4XX -0.42744 0.29586 0.11993 -0.35056 -0.58902 41 4YY -0.48521 0.24798 0.06162 -0.44035 -0.58253 42 4ZZ -0.36007 0.19211 0.13392 -0.35312 -0.51730 43 4XY 0.01563 0.08474 -0.00098 -0.02909 0.04475 44 4XZ 0.05814 0.04980 0.05097 -0.03201 0.13070 45 4YZ -0.01750 0.09866 -0.00049 0.00201 0.01999 46 4 C 1S -0.18503 0.21850 -0.07494 -0.12997 -0.14267 47 2S 1.12697 -1.11125 0.45528 0.57946 0.91575 48 2PX -0.00335 -0.02285 -0.01274 -0.04632 -0.02455 49 2PY -0.02805 0.00536 -0.01963 0.01611 0.05120 50 2PZ -0.01201 -0.04207 0.03404 0.03886 0.03595 51 3S 0.64554 -0.91429 0.19028 0.55868 0.14388 52 3PX 0.01322 0.03406 0.07202 0.20257 0.26915 53 3PY 0.08158 -0.06071 0.00387 0.03068 0.09463 54 3PZ 0.07326 0.04533 0.02610 -0.07937 0.23301 55 4XX -0.72774 0.83428 -0.29024 -0.47267 -0.56387 56 4YY -0.63173 0.71452 -0.26853 -0.41575 -0.65888 57 4ZZ -0.72072 0.81505 -0.32553 -0.44614 -0.55214 58 4XY -0.00511 -0.00320 0.00025 0.00283 -0.02288 59 4XZ 0.00953 -0.01366 -0.02206 0.00059 0.03386 60 4YZ -0.01922 0.01072 0.01294 -0.04199 -0.03445 61 5 C 1S -0.18563 0.21841 -0.07478 -0.13085 0.14200 62 2S 1.13931 -1.11068 0.45339 0.58501 -0.91268 63 2PX -0.00136 -0.02279 -0.01293 -0.04635 0.02444 64 2PY 0.02819 -0.00529 0.01959 -0.01647 0.05123 65 2PZ -0.01104 -0.04206 0.03404 0.03899 -0.03560 66 3S 0.61290 -0.91488 0.19164 0.56009 -0.14023 67 3PX 0.01150 0.03370 0.07300 0.20335 -0.26852 68 3PY -0.09240 0.06058 -0.00366 -0.03097 0.09512 69 3PZ 0.09269 0.04615 0.02436 -0.07799 -0.23320 70 4XX -0.73100 0.83396 -0.28950 -0.47602 0.56135 71 4YY -0.63804 0.71413 -0.26747 -0.42000 0.65688 72 4ZZ -0.72682 0.81471 -0.32449 -0.44935 0.54952 73 4XY 0.00522 0.00313 -0.00017 -0.00271 -0.02278 74 4XZ 0.00736 -0.01373 -0.02187 0.00084 -0.03400 75 4YZ 0.01911 -0.01098 -0.01265 0.04222 -0.03408 76 6 C 1S -0.11999 0.06029 0.01036 -0.11762 0.19358 77 2S 0.71392 -0.30115 -0.16343 0.48082 -0.57237 78 2PX -0.04461 -0.09121 -0.04958 0.00730 0.09511 79 2PY 0.03289 0.05424 0.02793 -0.02063 0.05262 80 2PZ 0.01902 -0.09998 -0.02277 0.01147 0.01610 81 3S 0.33423 -0.44911 -0.16825 0.70588 -1.48816 82 3PX -0.04594 0.13246 0.16482 0.06362 0.06797 83 3PY 0.05629 -0.17220 0.04418 0.14114 -0.68620 84 3PZ -0.07788 0.15654 0.11578 -0.18352 0.05587 85 4XX -0.42035 0.29523 0.11857 -0.35362 0.58966 86 4YY -0.48016 0.24814 0.06026 -0.44354 0.58219 87 4ZZ -0.35362 0.19134 0.13246 -0.35590 0.51782 88 4XY -0.01601 -0.08501 0.00077 0.02909 0.04506 89 4XZ 0.06129 0.04962 0.05079 -0.03148 -0.13068 90 4YZ 0.01693 -0.09864 0.00004 -0.00222 0.02026 91 7 H 1S 0.07470 0.10952 0.05152 0.04738 -0.06816 92 2S -0.17161 -0.14085 -0.14113 -0.09010 0.26266 93 8 H 1S 0.07499 0.10946 0.05140 0.04718 0.06847 94 2S -0.16286 -0.14039 -0.14136 -0.08899 -0.26325 95 9 H 1S 0.07145 -0.03253 0.00756 0.04328 0.06645 96 2S -0.10380 -0.00038 0.03339 -0.08648 0.06199 97 10 H 1S 0.06488 -0.06241 0.02076 0.02513 0.01991 98 2S -0.20303 0.19571 -0.11098 -0.28449 -0.22971 99 11 H 1S 0.06898 -0.06221 0.02037 0.02528 -0.01982 100 2S -0.20832 0.19567 -0.11088 -0.28575 0.22841 101 12 H 1S 0.07171 -0.03248 0.00773 0.04359 -0.06635 102 2S -0.09441 -0.00016 0.03270 -0.08642 -0.06195 103 13 H 1S 0.06550 -0.05769 0.02664 0.04812 0.08870 104 2S -0.20955 0.22668 -0.03182 -0.00425 -0.13210 105 14 H 1S 0.06506 -0.05779 0.02675 0.04853 -0.08851 106 2S -0.21445 0.22640 -0.03111 -0.00536 0.13189 107 15 C 1S -0.18852 0.00955 0.16118 0.26375 0.07741 108 2S 1.22153 -0.14363 -0.73696 -1.30323 -0.69066 109 2PX -0.03786 -0.01759 0.01359 0.00280 -0.00565 110 2PY 0.07028 -0.04604 -0.01043 -0.02870 0.05585 111 2PZ -0.03792 -0.01635 0.05518 0.08787 0.01932 112 3S 0.45079 0.09442 -0.38938 -1.36028 -0.27488 113 3PX 0.02417 0.23443 0.10071 0.03416 -0.48442 114 3PY -0.07248 0.10155 -0.17108 0.10442 0.02191 115 3PZ -0.03208 0.24816 -0.09047 -0.30556 -0.06102 116 4XX -0.78182 0.05080 0.57013 1.00953 0.40687 117 4YY -0.68839 0.05302 0.51162 0.89240 0.43706 118 4ZZ -0.75668 0.08284 0.59963 0.99441 0.36369 119 4XY 0.02154 -0.00480 -0.02677 -0.04815 -0.02539 120 4XZ -0.02029 0.03970 0.01221 0.06434 -0.02338 121 4YZ -0.00378 -0.02462 0.00512 0.00494 0.01846 122 16 C 1S -0.18592 0.00963 0.16104 0.26403 -0.07620 123 2S 1.19180 -0.14416 -0.73589 -1.30636 0.68466 124 2PX -0.03316 -0.01746 0.01342 0.00289 0.00568 125 2PY -0.07337 0.04600 0.01041 0.02825 0.05590 126 2PZ -0.03610 -0.01617 0.05508 0.08790 -0.01879 127 3S 0.53816 0.09561 -0.39140 -1.35893 0.26900 128 3PX 0.05897 0.23484 0.09978 0.03286 0.48482 129 3PY 0.05337 -0.10206 0.17121 -0.10463 0.02187 130 3PZ 0.01472 0.24875 -0.09171 -0.30443 0.05938 131 4XX -0.76726 0.05112 0.56951 1.01122 -0.40227 132 4YY -0.67046 0.05340 0.51094 0.89415 -0.43303 133 4ZZ -0.74313 0.08328 0.59898 0.99587 -0.35905 134 4XY -0.02192 0.00470 0.02676 0.04811 -0.02535 135 4XZ -0.01643 0.03980 0.01214 0.06435 0.02356 136 4YZ 0.00308 0.02445 -0.00535 -0.00542 0.01830 137 17 C 1S 0.05878 0.12887 -0.37514 0.21325 0.00046 138 2S -0.20938 -0.77505 2.06365 -1.32254 -0.00280 139 2PX 0.00008 -0.04784 0.09137 -0.03574 -0.00010 140 2PY 0.00124 0.00010 -0.00018 0.00005 0.01330 141 2PZ 0.00056 -0.06311 0.07426 -0.01727 0.00002 142 3S -0.53360 -0.27001 2.12099 -1.47772 -0.00334 143 3PX 0.10338 -0.11512 -0.14687 0.07389 0.00041 144 3PY 0.00488 0.00016 -0.00001 -0.00029 0.16126 145 3PZ 0.07201 0.00281 -0.10984 -0.01808 -0.00016 146 4XX 0.18386 0.50218 -1.41987 0.88556 0.00194 147 4YY 0.19071 0.55708 -1.59571 0.95666 0.00201 148 4ZZ 0.19512 0.52128 -1.43020 0.83483 0.00180 149 4XY 0.00073 0.00001 -0.00006 -0.00004 0.00471 150 4XZ -0.03938 0.02729 -0.01472 0.06239 0.00014 151 4YZ 0.00133 0.00007 -0.00020 0.00011 0.01032 152 18 H 1S -0.00031 -0.04370 0.06501 -0.02098 -0.00009 153 2S 0.06436 0.15770 -0.41780 0.25071 0.00044 154 19 H 1S -0.00812 -0.06393 0.06686 -0.01002 0.00003 155 2S 0.12210 0.05076 -0.41674 0.35696 0.00100 156 20 O 1S -0.00799 0.02892 0.09029 -0.12514 -0.08696 157 2S -0.03985 0.12651 0.02157 -0.11062 -0.10960 158 2PX -0.03608 0.00217 0.03240 0.03989 0.03097 159 2PY 0.00347 0.00226 0.04563 -0.07624 -0.04518 160 2PZ -0.02596 -0.00954 0.02176 0.01993 0.01542 161 3S 0.16493 -0.58786 -1.08673 1.73155 1.12508 162 3PX -0.01601 0.06047 0.08121 -0.11343 -0.06488 163 3PY 0.08385 -0.21553 -0.04421 0.17562 0.15021 164 3PZ -0.00439 0.02818 0.09747 0.00903 -0.06099 165 4XX 0.02761 0.07506 0.25234 -0.48724 -0.30002 166 4YY -0.02887 0.00032 0.47409 -0.47297 -0.29101 167 4ZZ 0.00667 0.10018 0.25555 -0.46574 -0.30816 168 4XY -0.05096 -0.02691 0.14966 -0.02444 0.00873 169 4XZ 0.07692 -0.04940 -0.01353 -0.12183 -0.00981 170 4YZ -0.03687 -0.03355 0.12850 -0.00691 0.01202 171 21 O 1S 0.00371 0.02920 0.08990 -0.12531 0.08646 172 2S -0.02160 0.12691 0.02092 -0.11061 0.10910 173 2PX -0.03850 0.00206 0.03247 0.04000 -0.03082 174 2PY -0.00830 -0.00237 -0.04554 0.07629 -0.04479 175 2PZ -0.02611 -0.00957 0.02166 0.02008 -0.01543 176 3S 0.00749 -0.59128 -1.08142 1.73299 -1.11795 177 3PX 0.01088 0.06126 0.08031 -0.11320 0.06457 178 3PY -0.05885 0.21596 0.04309 -0.17575 0.14909 179 3PZ 0.00841 0.02880 0.09711 0.00865 0.06146 180 4XX 0.06187 0.07591 0.25098 -0.48796 0.29802 181 4YY 0.00806 0.00106 0.47345 -0.47359 0.28911 182 4ZZ 0.04645 0.10127 0.25386 -0.46626 0.30631 183 4XY 0.04620 0.02683 -0.14931 0.02455 0.00886 184 4XZ 0.06997 -0.04949 -0.01362 -0.12185 0.00930 185 4YZ 0.03437 0.03335 -0.12796 0.00697 0.01203 186 22 H 1S 0.08893 0.03299 -0.08402 -0.06471 -0.08295 187 2S -0.21270 0.12887 0.05824 0.20536 0.08514 188 23 H 1S 0.08646 0.03284 -0.08397 -0.06505 0.08251 189 2S -0.19840 0.12909 0.05796 0.20614 -0.08462 186 187 188 189 V V V V Eigenvalues -- 4.46803 4.51212 4.67789 4.94109 1 1 C 1S 0.02548 0.24451 -0.02891 -0.09525 2 2S -0.11780 -1.14739 0.20920 0.22920 3 2PX 0.08931 0.09629 -0.01229 -0.03645 4 2PY -0.07217 0.10458 -0.01330 0.03250 5 2PZ 0.08046 0.07636 -0.01588 -0.05512 6 3S -0.55728 -2.57046 0.16323 4.58988 7 3PX -0.16746 -0.56687 -0.06738 1.58321 8 3PY 0.04221 -0.55530 -0.07367 0.90359 9 3PZ -0.13039 -0.46508 -0.05610 1.51546 10 4XX 0.15394 0.87952 -0.11614 -0.34146 11 4YY 0.12120 1.09606 -0.20804 -0.37232 12 4ZZ 0.15847 0.90533 -0.13313 -0.33328 13 4XY -0.10707 -0.05959 0.05275 0.11508 14 4XZ 0.07150 0.03448 -0.04289 -0.05789 15 4YZ -0.07990 -0.05887 -0.00140 0.10296 16 2 C 1S 0.02513 -0.24467 0.02887 0.09510 17 2S -0.11637 1.14797 -0.20898 -0.22888 18 2PX 0.08935 -0.09626 0.01230 0.03638 19 2PY 0.07209 0.10488 -0.01329 0.03232 20 2PZ 0.08060 -0.07617 0.01594 0.05496 21 3S -0.55362 2.57157 -0.16359 -4.58816 22 3PX -0.16682 0.56669 0.06724 -1.58174 23 3PY -0.04286 -0.55727 -0.07406 0.90889 24 3PZ -0.13001 0.46410 0.05596 -1.51226 25 4XX 0.15314 -0.88024 0.11607 0.34120 26 4YY 0.11907 -1.09623 0.20780 0.37112 27 4ZZ 0.15756 -0.90614 0.13312 0.33322 28 4XY 0.10681 -0.05986 0.05288 0.11498 29 4XZ 0.07196 -0.03472 0.04312 0.05824 30 4YZ 0.07975 -0.05937 -0.00119 0.10295 31 3 C 1S -0.32050 0.05002 -0.06434 -0.42964 32 2S 1.65324 -0.32418 0.67033 0.64404 33 2PX 0.00605 -0.04607 -0.01331 -0.01959 34 2PY 0.10044 -0.06061 0.03633 0.25069 35 2PZ -0.00264 -0.06018 0.04378 -0.01724 36 3S 2.27114 -0.45815 0.41348 6.94998 37 3PX 0.17464 0.29959 -0.14002 0.05963 38 3PY -0.25764 0.30722 -0.01668 -2.76163 39 3PZ 0.08655 0.17098 0.18063 0.09257 40 4XX -1.21439 0.32915 -0.39141 -1.22733 41 4YY -1.21426 0.22230 -0.31417 -1.25470 42 4ZZ -1.31807 0.15828 -0.44050 -1.29026 43 4XY -0.03865 0.05443 0.05217 -0.06092 44 4XZ -0.10911 0.05138 -0.01530 -0.07665 45 4YZ 0.01885 0.09158 0.01116 0.00329 46 4 C 1S 0.16060 0.24121 0.25652 0.06462 47 2S -0.80364 -1.12377 -0.98462 -0.15940 48 2PX -0.01009 -0.01298 0.01945 -0.01594 49 2PY 0.02156 -0.04646 -0.02764 0.01022 50 2PZ -0.07584 -0.05334 -0.09867 0.09909 51 3S -1.31124 -1.89796 -2.71039 -3.22320 52 3PX 0.00710 0.02378 -0.27573 0.69993 53 3PY -0.12335 0.22187 0.49138 0.33589 54 3PZ 0.26685 0.14172 0.39134 0.93866 55 4XX 0.61086 0.86267 0.84010 0.17434 56 4YY 0.54591 0.98927 1.01459 0.22277 57 4ZZ 0.71648 0.84220 0.90439 0.23650 58 4XY -0.03320 -0.03001 0.00564 -0.04165 59 4XZ 0.04893 -0.01682 0.02517 0.02899 60 4YZ -0.10251 -0.00727 -0.07885 -0.10396 61 5 C 1S 0.16092 -0.24113 -0.25646 -0.06467 62 2S -0.80534 1.12350 0.98419 0.15960 63 2PX -0.01010 0.01297 -0.01942 0.01601 64 2PY -0.02126 -0.04656 -0.02786 0.01042 65 2PZ -0.07599 0.05312 0.09858 -0.09902 66 3S -1.31336 1.89807 2.71013 3.22348 67 3PX 0.00733 -0.02372 0.27610 -0.70092 68 3PY 0.12199 0.22206 0.49206 0.33903 69 3PZ 0.26735 -0.14123 -0.39038 -0.93777 70 4XX 0.61222 -0.86245 -0.83980 -0.17455 71 4YY 0.54683 -0.98891 -1.01405 -0.22251 72 4ZZ 0.71795 -0.84195 -0.90435 -0.23711 73 4XY 0.03306 -0.03018 0.00552 -0.04178 74 4XZ 0.04915 0.01674 -0.02522 -0.02910 75 4YZ 0.10200 -0.00772 -0.07902 -0.10395 76 6 C 1S -0.32014 -0.04987 0.06406 0.42972 77 2S 1.65200 0.32377 -0.66906 -0.64511 78 2PX 0.00601 0.04604 0.01307 0.02028 79 2PY -0.10043 -0.06072 0.03631 0.25084 80 2PZ -0.00288 0.06007 -0.04352 0.01756 81 3S 2.26978 0.45670 -0.41264 -6.94924 82 3PX 0.17443 -0.29921 0.13965 -0.06210 83 3PY 0.25776 0.30741 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0.00629 171 21 O 1S 1.99238 172 2S 0.89917 173 2PX 0.93243 174 2PY 0.94921 175 2PZ 1.01558 176 3S 1.02325 177 3PX 0.52035 178 3PY 0.56548 179 3PZ 0.58466 180 4XX 0.00086 181 4YY -0.00161 182 4ZZ -0.00654 183 4XY 0.00753 184 4XZ 0.00382 185 4YZ 0.00628 186 22 H 1S 0.53223 187 2S 0.29826 188 23 H 1S 0.53224 189 2S 0.29828 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926431 0.551153 -0.044476 -0.030720 -0.021577 0.511498 2 C 0.551153 4.927044 0.511213 -0.021546 -0.030720 -0.044525 3 C -0.044476 0.511213 5.029790 0.375263 -0.035364 -0.023847 4 C -0.030720 -0.021546 0.375263 5.061552 0.339159 -0.035389 5 C -0.021577 -0.030720 -0.035364 0.339159 5.061531 0.375332 6 C 0.511498 -0.044525 -0.023847 -0.035389 0.375332 5.029595 7 H 0.368698 -0.050681 0.006254 -0.000188 0.005456 -0.053709 8 H -0.050659 0.368707 -0.053709 0.005455 -0.000187 0.006253 9 H 0.007153 -0.041423 0.363136 -0.049993 0.005445 0.000207 10 H 0.000941 0.003922 -0.033998 0.352032 -0.030489 0.001757 11 H 0.003916 0.000944 0.001749 -0.030470 0.352008 -0.034002 12 H -0.041436 0.007152 0.000206 0.005446 -0.050005 0.363142 13 H 0.002118 -0.006123 -0.038340 0.372521 -0.032918 0.002044 14 H -0.006109 0.002111 0.002053 -0.032932 0.372531 -0.038354 15 C -0.034336 -0.033036 -0.011960 -0.018661 -0.009622 0.159064 16 C -0.032964 -0.034556 0.159280 -0.009685 -0.018617 -0.011941 17 C -0.000148 -0.000148 0.000314 -0.000417 -0.000423 0.000317 18 H 0.000013 0.000013 -0.000132 0.000098 0.000098 -0.000132 19 H -0.000069 -0.000070 0.000911 0.000550 0.000559 0.000907 20 O 0.001068 0.000995 -0.000635 0.001095 -0.007194 -0.021067 21 O 0.000991 0.001076 -0.021111 -0.007152 0.001082 -0.000627 22 H -0.006338 0.002525 0.001795 0.000293 0.001362 -0.031278 23 H 0.002514 -0.006341 -0.031367 0.001374 0.000291 0.001796 7 8 9 10 11 12 1 C 0.368698 -0.050659 0.007153 0.000941 0.003916 -0.041436 2 C -0.050681 0.368707 -0.041423 0.003922 0.000944 0.007152 3 C 0.006254 -0.053709 0.363136 -0.033998 0.001749 0.000206 4 C -0.000188 0.005455 -0.049993 0.352032 -0.030470 0.005446 5 C 0.005456 -0.000187 0.005445 -0.030489 0.352008 -0.050005 6 C -0.053709 0.006253 0.000207 0.001757 -0.034002 0.363142 7 H 0.622242 -0.007449 -0.000136 0.000016 -0.000192 -0.007465 8 H -0.007449 0.622218 -0.007464 -0.000192 0.000016 -0.000136 9 H -0.000136 -0.007464 0.610284 -0.000704 -0.000175 -0.000004 10 H 0.000016 -0.000192 -0.000704 0.608705 -0.014023 -0.000175 11 H -0.000192 0.000016 -0.000175 -0.014023 0.608673 -0.000702 12 H -0.007465 -0.000136 -0.000004 -0.000175 -0.000702 0.610291 13 H 0.000006 -0.000043 -0.000810 -0.040764 0.004664 -0.000125 14 H -0.000043 0.000006 -0.000125 0.004661 -0.040774 -0.000809 15 C 0.001184 -0.000003 0.001875 0.001400 -0.012474 -0.014267 16 C -0.000001 0.001182 -0.014312 -0.012424 0.001401 0.001865 17 C 0.000000 0.000000 -0.000094 -0.000780 -0.000783 -0.000093 18 H 0.000000 0.000000 0.000001 0.000316 0.000316 0.000001 19 H 0.000000 0.000000 0.000011 -0.001629 -0.001633 0.000011 20 O -0.000032 0.000002 -0.000023 -0.000048 0.016383 0.001400 21 O 0.000002 -0.000032 0.001405 0.016330 -0.000046 -0.000023 22 H 0.000550 0.000003 -0.000049 -0.000069 0.000687 -0.001365 23 H 0.000003 0.000554 -0.001377 0.000685 -0.000069 -0.000048 13 14 15 16 17 18 1 C 0.002118 -0.006109 -0.034336 -0.032964 -0.000148 0.000013 2 C -0.006123 0.002111 -0.033036 -0.034556 -0.000148 0.000013 3 C -0.038340 0.002053 -0.011960 0.159280 0.000314 -0.000132 4 C 0.372521 -0.032932 -0.018661 -0.009685 -0.000417 0.000098 5 C -0.032918 0.372531 -0.009622 -0.018617 -0.000423 0.000098 6 C 0.002044 -0.038354 0.159064 -0.011941 0.000317 -0.000132 7 H 0.000006 -0.000043 0.001184 -0.000001 0.000000 0.000000 8 H -0.000043 0.000006 -0.000003 0.001182 0.000000 0.000000 9 H -0.000810 -0.000125 0.001875 -0.014312 -0.000094 0.000001 10 H -0.040764 0.004661 0.001400 -0.012424 -0.000780 0.000316 11 H 0.004664 -0.040774 -0.012474 0.001401 -0.000783 0.000316 12 H -0.000125 -0.000809 -0.014267 0.001865 -0.000093 0.000001 13 H 0.604306 -0.013182 0.000377 0.002676 -0.000022 -0.000002 14 H -0.013182 0.604339 0.002673 0.000377 -0.000022 -0.000002 15 C 0.000377 0.002673 4.956457 0.452951 -0.052131 0.003050 16 C 0.002676 0.000377 0.452951 4.956519 -0.052128 0.003058 17 C -0.000022 -0.000022 -0.052131 -0.052128 4.680559 0.364826 18 H -0.000002 -0.000002 0.003050 0.003058 0.364826 0.610372 19 H 0.000047 0.000046 0.005204 0.005192 0.357227 -0.062044 20 O -0.000035 0.000098 0.209204 -0.032257 0.246413 -0.037520 21 O 0.000097 -0.000035 -0.032236 0.209133 0.246462 -0.037529 22 H 0.000006 -0.000098 0.382440 -0.039916 0.005572 0.000111 23 H -0.000098 0.000006 -0.039911 0.382439 0.005571 0.000111 19 20 21 22 23 1 C -0.000069 0.001068 0.000991 -0.006338 0.002514 2 C -0.000070 0.000995 0.001076 0.002525 -0.006341 3 C 0.000911 -0.000635 -0.021111 0.001795 -0.031367 4 C 0.000550 0.001095 -0.007152 0.000293 0.001374 5 C 0.000559 -0.007194 0.001082 0.001362 0.000291 6 C 0.000907 -0.021067 -0.000627 -0.031278 0.001796 7 H 0.000000 -0.000032 0.000002 0.000550 0.000003 8 H 0.000000 0.000002 -0.000032 0.000003 0.000554 9 H 0.000011 -0.000023 0.001405 -0.000049 -0.001377 10 H -0.001629 -0.000048 0.016330 -0.000069 0.000685 11 H -0.001633 0.016383 -0.000046 0.000687 -0.000069 12 H 0.000011 0.001400 -0.000023 -0.001365 -0.000048 13 H 0.000047 -0.000035 0.000097 0.000006 -0.000098 14 H 0.000046 0.000098 -0.000035 -0.000098 0.000006 15 C 0.005204 0.209204 -0.032236 0.382440 -0.039911 16 C 0.005192 -0.032257 0.209133 -0.039916 0.382439 17 C 0.357227 0.246413 0.246462 0.005572 0.005571 18 H -0.062044 -0.037520 -0.037529 0.000111 0.000111 19 H 0.641506 -0.047734 -0.047743 -0.000368 -0.000368 20 O -0.047734 8.238421 -0.040234 -0.037952 0.002415 21 O -0.047743 -0.040234 8.238584 0.002414 -0.037961 22 H -0.000368 -0.037952 0.002414 0.551209 -0.001044 23 H -0.000368 0.002415 -0.037961 -0.001044 0.551345 Mulliken charges: 1 1 C -0.107663 2 C -0.107685 3 C -0.157024 4 C -0.277683 5 C -0.277736 6 C -0.157041 7 H 0.115485 8 H 0.115477 9 H 0.127174 10 H 0.144529 11 H 0.144587 12 H 0.127140 13 H 0.143601 14 H 0.143583 15 C 0.082759 16 C 0.082729 17 C 0.199926 18 H 0.154979 19 H 0.149488 20 O -0.492763 21 O -0.492848 22 H 0.169507 23 H 0.169478 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007823 2 C 0.007792 3 C -0.029850 4 C 0.010447 5 C 0.010434 6 C -0.029901 15 C 0.252266 16 C 0.252207 17 C 0.504394 20 O -0.492763 21 O -0.492848 APT charges: 1 1 C -0.484145 2 C -0.484397 3 C -0.593003 4 C -0.861231 5 C -0.861202 6 C -0.592921 7 H 0.584590 8 H 0.584548 9 H 0.460140 10 H 0.335029 11 H 0.334892 12 H 0.460189 13 H 0.546105 14 H 0.546159 15 C -0.365260 16 C -0.365212 17 C -0.539828 18 H 0.630590 19 H 0.319904 20 O -0.345425 21 O -0.345566 22 H 0.517991 23 H 0.518053 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.100445 2 C 0.100151 3 C -0.132863 4 C 0.019903 5 C 0.019849 6 C -0.132733 15 C 0.152731 16 C 0.152841 17 C 0.410666 20 O -0.345425 21 O -0.345566 Electronic spatial extent (au): = 1390.7988 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3105 Y= -0.0003 Z= -0.2102 Tot= 0.3749 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8582 YY= -66.1594 ZZ= -61.7272 XY= -0.0032 XZ= 2.6006 YZ= -0.0041 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2766 YY= -1.5778 ZZ= 2.8544 XY= -0.0032 XZ= 2.6006 YZ= -0.0041 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.8746 YYY= 0.0171 ZZZ= -2.9530 XYY= -5.2663 XXY= -0.0185 XXZ= 1.4947 XZZ= 3.9442 YZZ= -0.0072 YYZ= -5.0919 XYZ= -0.0099 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5557 YYYY= -454.7181 ZZZZ= -407.1399 XXXY= -0.0426 XXXZ= 19.5316 YYYX= 0.0030 YYYZ= -0.0054 ZZZX= -0.3750 ZZZY= 0.0297 XXYY= -253.5404 XXZZ= -216.4239 YYZZ= -137.9482 XXYZ= -0.0229 YYXZ= 3.5034 ZZXY= 0.0085 N-N= 6.604987921324D+02 E-N=-2.486051639951D+03 KE= 4.958094579558D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170450 29.026890 2 O -19.170405 29.026908 3 O -10.293252 15.889668 4 O -10.241239 15.882515 5 O -10.240711 15.893943 6 O -10.188204 15.890453 7 O -10.188167 15.886035 8 O -10.180505 15.882660 9 O -10.180308 15.889286 10 O -10.166798 15.876198 11 O -10.166285 15.886099 12 O -1.088071 2.283546 13 O -0.999382 2.767621 14 O -0.835081 1.394701 15 O -0.760561 1.677525 16 O -0.734130 1.497482 17 O -0.732310 1.513696 18 O -0.641313 1.900758 19 O -0.612375 1.610940 20 O -0.599425 1.542311 21 O -0.587118 1.401512 22 O -0.527545 1.247106 23 O -0.511456 1.103820 24 O -0.493553 1.049618 25 O -0.470954 1.359539 26 O -0.443154 1.027910 27 O -0.442926 1.608595 28 O -0.434984 1.690021 29 O -0.406469 1.392524 30 O -0.399574 1.219059 31 O -0.388391 1.811912 32 O -0.385872 1.223141 33 O -0.372171 1.422873 34 O -0.355792 1.385053 35 O -0.347155 2.473947 36 O -0.324458 1.482061 37 O -0.317517 1.405770 38 O -0.313650 1.774183 39 O -0.279430 1.502734 40 O -0.202601 1.352142 41 O -0.183881 1.751972 42 V 0.000743 1.510785 43 V 0.017742 1.637664 44 V 0.080538 0.954803 45 V 0.107051 1.041360 46 V 0.113919 1.991186 47 V 0.120980 0.961674 48 V 0.125965 1.514160 49 V 0.132789 1.334359 50 V 0.144518 1.274035 51 V 0.146388 1.254319 52 V 0.164473 1.924903 53 V 0.168396 1.646628 54 V 0.175855 1.299210 55 V 0.191581 1.262844 56 V 0.192287 1.997674 57 V 0.203080 1.233061 58 V 0.228783 1.228713 59 V 0.235370 1.167265 60 V 0.242937 1.427206 61 V 0.252979 1.464776 62 V 0.309589 1.689215 63 V 0.313842 1.507992 64 V 0.327891 1.919216 65 V 0.358490 2.545233 66 V 0.437456 1.981519 67 V 0.471553 1.808847 68 V 0.475883 1.813600 69 V 0.493254 1.677291 70 V 0.513310 2.067431 71 V 0.522678 1.954932 72 V 0.542365 2.476054 73 V 0.544429 1.920515 74 V 0.552825 1.951781 75 V 0.561830 2.277131 76 V 0.574669 2.142491 77 V 0.605509 2.269481 78 V 0.618993 1.980533 79 V 0.636751 1.989822 80 V 0.646205 2.490477 81 V 0.677807 2.473401 82 V 0.688251 2.500921 83 V 0.708605 2.479168 84 V 0.722657 2.481112 85 V 0.745053 2.569193 86 V 0.771365 2.526515 87 V 0.778580 2.228691 88 V 0.801063 2.668671 89 V 0.807660 2.458799 90 V 0.816151 2.575264 91 V 0.834040 2.514600 92 V 0.850848 2.701740 93 V 0.851681 2.262913 94 V 0.856990 2.778650 95 V 0.881753 2.806431 96 V 0.882719 2.627002 97 V 0.888651 2.727271 98 V 0.893911 2.460887 99 V 0.896023 2.577706 100 V 0.914016 2.683343 101 V 0.924715 2.584032 102 V 0.941914 2.582439 103 V 0.952619 2.695521 104 V 1.007898 2.239574 105 V 1.014780 2.431782 106 V 1.026741 2.835745 107 V 1.038024 2.337068 108 V 1.097726 3.175326 109 V 1.098695 2.942388 110 V 1.129611 2.461199 111 V 1.187387 2.704084 112 V 1.188717 3.034289 113 V 1.223313 2.411566 114 V 1.236780 2.496628 115 V 1.281802 2.619865 116 V 1.292349 2.575808 117 V 1.378424 2.658533 118 V 1.379639 2.833455 119 V 1.428270 2.612407 120 V 1.444527 2.590250 121 V 1.451057 2.633010 122 V 1.482558 2.611929 123 V 1.502777 2.854298 124 V 1.518781 2.815155 125 V 1.531060 2.760362 126 V 1.622118 2.793415 127 V 1.647155 2.765048 128 V 1.665501 2.877731 129 V 1.713894 2.911179 130 V 1.736662 2.905702 131 V 1.771983 2.929524 132 V 1.775590 3.074851 133 V 1.795644 3.099283 134 V 1.855919 3.223981 135 V 1.862751 3.107648 136 V 1.899374 3.317229 137 V 1.915631 3.229738 138 V 1.931439 3.860349 139 V 1.969231 3.391612 140 V 1.987843 3.402692 141 V 1.993981 3.617286 142 V 2.005386 3.415623 143 V 2.027553 3.665982 144 V 2.032434 3.533221 145 V 2.057453 3.452112 146 V 2.104162 3.470955 147 V 2.128665 3.541012 148 V 2.158772 3.709543 149 V 2.163826 3.695924 150 V 2.218057 3.479276 151 V 2.240099 3.497938 152 V 2.258258 3.596263 153 V 2.270201 3.523118 154 V 2.304374 3.965236 155 V 2.314285 3.629730 156 V 2.320762 3.612410 157 V 2.385416 3.744590 158 V 2.409776 3.825826 159 V 2.411504 3.714507 160 V 2.445117 3.898422 161 V 2.457706 3.856438 162 V 2.484160 3.901011 163 V 2.525463 3.951455 164 V 2.547665 4.030232 165 V 2.595639 4.300132 166 V 2.629189 4.422879 167 V 2.673282 4.227646 168 V 2.691284 4.250896 169 V 2.698571 4.367768 170 V 2.704159 4.335443 171 V 2.737018 4.261381 172 V 2.756537 4.301608 173 V 2.834001 4.415709 174 V 2.849215 4.641459 175 V 2.859949 4.635449 176 V 2.945366 4.770531 177 V 3.118524 4.888037 178 V 3.142315 4.867346 179 V 4.014558 10.856356 180 V 4.145384 10.684558 181 V 4.149611 10.153494 182 V 4.251708 10.325506 183 V 4.276331 10.302836 184 V 4.373853 10.564949 185 V 4.412377 10.414772 186 V 4.468027 10.422334 187 V 4.512117 10.458831 188 V 4.677892 10.784095 189 V 4.941094 11.865499 Total kinetic energy from orbitals= 4.958094579558D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.527 -0.020 175.138 1.184 0.029 128.426 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 -0.018732006 0.018743011 0.000422384 2 6 -0.018770967 -0.018696177 0.000412443 3 6 0.019805770 -0.001085390 -0.007054983 4 6 0.000874341 0.008965357 0.012556415 5 6 0.000895329 -0.009003277 0.012530560 6 6 0.019828335 0.001086092 -0.007025998 7 1 0.000349428 -0.000820136 -0.002237657 8 1 0.000347899 0.000825896 -0.002244887 9 1 -0.004477281 0.000254798 0.000209325 10 1 -0.008475618 -0.000228017 -0.003095811 11 1 -0.008493540 0.000249973 -0.003084376 12 1 -0.004475229 -0.000269335 0.000210112 13 1 0.004656961 -0.001705060 -0.004551084 14 1 0.004651567 0.001712285 -0.004540915 15 6 0.001322787 -0.021254650 0.022366203 16 6 0.001340478 0.021218899 0.022398079 17 6 -0.021053290 0.000033185 -0.021540815 18 1 0.000675103 -0.000007528 0.008314843 19 1 0.007459219 -0.000009673 -0.001853914 20 8 0.007570876 0.017447272 -0.001519935 21 8 0.007537673 -0.017456458 -0.001540849 22 1 0.003583614 0.005357906 -0.009570801 23 1 0.003578553 -0.005358974 -0.009558340 ------------------------------------------------------------------- Cartesian Forces: Max 0.022398079 RMS 0.010080866 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015338694 RMS 0.003645553 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04347 0.00053 0.00057 0.00209 0.00370 Eigenvalues --- 0.00736 0.01351 0.01369 0.01494 0.01591 Eigenvalues --- 0.01864 0.01977 0.02292 0.02367 0.02511 Eigenvalues --- 0.02913 0.03109 0.03317 0.03321 0.03727 Eigenvalues --- 0.04194 0.04292 0.04731 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06465 Eigenvalues --- 0.08244 0.08437 0.08848 0.09478 0.11214 Eigenvalues --- 0.11794 0.12189 0.12733 0.15493 0.16233 Eigenvalues --- 0.16924 0.18886 0.23094 0.23917 0.25540 Eigenvalues --- 0.26083 0.27580 0.28275 0.29849 0.30385 Eigenvalues --- 0.31018 0.32081 0.33256 0.33973 0.35163 Eigenvalues --- 0.35184 0.36043 0.36146 0.38803 0.38928 Eigenvalues --- 0.40715 0.40993 0.43345 Eigenvectors required to have negative eigenvalues: R8 R16 D79 D77 D86 1 -0.55237 -0.55182 0.18644 -0.18638 0.13881 D83 R19 D74 D78 D14 1 -0.13877 0.13838 -0.11762 0.11758 -0.11478 RFO step: Lambda0=4.442533531D-03 Lambda=-1.42218790D-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)= 0.03189942 RMS(Int)= 0.00050403 Iteration 2 RMS(Cart)= 0.00052611 RMS(Int)= 0.00021433 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65766 -0.01368 0.00000 -0.00172 -0.00224 2.65542 R2 2.62790 0.01534 0.00000 -0.00355 -0.00379 2.62410 R3 2.05102 0.00172 0.00000 0.00359 0.00359 2.05461 R4 2.62807 0.01532 0.00000 -0.00361 -0.00386 2.62420 R5 2.05099 0.00173 0.00000 0.00360 0.00360 2.05459 R6 2.84868 0.00305 0.00000 0.00833 0.00846 2.85714 R7 2.05903 -0.00042 0.00000 -0.00087 -0.00087 2.05816 R8 4.05097 0.00077 0.00000 0.17525 0.17542 4.22639 R9 2.91200 0.00339 0.00000 0.02077 0.02070 2.93270 R10 2.09490 -0.00748 0.00000 -0.01615 -0.01600 2.07890 R11 2.09785 -0.00670 0.00000 -0.01457 -0.01457 2.08328 R12 2.84857 0.00304 0.00000 0.00835 0.00848 2.85705 R13 2.09496 -0.00749 0.00000 -0.01619 -0.01603 2.07893 R14 2.09784 -0.00669 0.00000 -0.01456 -0.01456 2.08328 R15 2.05897 -0.00041 0.00000 -0.00083 -0.00083 2.05814 R16 4.05380 0.00077 0.00000 0.17496 0.17513 4.22892 R17 4.29058 0.00203 0.00000 0.05775 0.05782 4.34839 R18 4.29240 0.00203 0.00000 0.05764 0.05770 4.35010 R19 2.64723 0.00406 0.00000 -0.01755 -0.01701 2.63023 R20 2.66889 -0.00856 0.00000 -0.02606 -0.02626 2.64263 R21 2.02841 0.00231 0.00000 0.00382 0.00382 2.03223 R22 2.66913 -0.00856 0.00000 -0.02613 -0.02633 2.64280 R23 2.02853 0.00229 0.00000 0.00376 0.00376 2.03229 R24 2.07528 -0.00199 0.00000 0.00039 0.00039 2.07566 R25 2.07413 -0.00234 0.00000 -0.00116 -0.00143 2.07269 R26 2.74463 -0.01322 0.00000 -0.03747 -0.03752 2.70711 R27 2.74454 -0.01322 0.00000 -0.03746 -0.03751 2.70703 A1 2.05850 -0.00021 0.00000 0.00591 0.00568 2.06418 A2 2.09694 -0.00005 0.00000 -0.00220 -0.00235 2.09459 A3 2.11455 -0.00009 0.00000 -0.00851 -0.00859 2.10596 A4 2.05839 -0.00022 0.00000 0.00590 0.00566 2.06405 A5 2.09701 -0.00005 0.00000 -0.00222 -0.00238 2.09463 A6 2.11458 -0.00009 0.00000 -0.00848 -0.00857 2.10602 A7 2.09743 -0.00051 0.00000 0.00067 0.00117 2.09860 A8 2.10635 -0.00134 0.00000 -0.01236 -0.01278 2.09357 A9 1.66938 0.00668 0.00000 0.03121 0.03098 1.70036 A10 2.00365 0.00024 0.00000 0.01006 0.01000 2.01365 A11 1.69762 -0.00309 0.00000 -0.03404 -0.03410 1.66351 A12 1.71066 0.00005 0.00000 0.00503 0.00554 1.71620 A13 1.96885 -0.00115 0.00000 -0.00092 -0.00128 1.96757 A14 1.91833 -0.00015 0.00000 0.00337 0.00376 1.92209 A15 1.88365 0.00037 0.00000 -0.00509 -0.00513 1.87852 A16 1.93017 0.00092 0.00000 0.00722 0.00703 1.93721 A17 1.91222 0.00039 0.00000 -0.00329 -0.00301 1.90921 A18 1.84597 -0.00035 0.00000 -0.00171 -0.00183 1.84414 A19 1.96883 -0.00116 0.00000 -0.00095 -0.00131 1.96752 A20 1.93018 0.00094 0.00000 0.00726 0.00707 1.93725 A21 1.91226 0.00039 0.00000 -0.00331 -0.00303 1.90923 A22 1.91817 -0.00015 0.00000 0.00337 0.00376 1.92193 A23 1.88378 0.00038 0.00000 -0.00506 -0.00510 1.87868 A24 1.84599 -0.00035 0.00000 -0.00173 -0.00185 1.84414 A25 2.09775 -0.00051 0.00000 0.00063 0.00113 2.09888 A26 2.10640 -0.00134 0.00000 -0.01238 -0.01280 2.09361 A27 1.66898 0.00667 0.00000 0.03123 0.03100 1.69998 A28 2.00376 0.00024 0.00000 0.01004 0.00999 2.01375 A29 1.69672 -0.00308 0.00000 -0.03394 -0.03400 1.66272 A30 1.71078 0.00004 0.00000 0.00510 0.00560 1.71638 A31 2.14668 -0.00067 0.00000 0.00474 0.00488 2.15156 A32 2.14629 -0.00067 0.00000 0.00474 0.00488 2.15117 A33 1.88072 -0.00064 0.00000 -0.00868 -0.00863 1.87210 A34 1.79103 0.00538 0.00000 0.02001 0.01986 1.81089 A35 1.53266 0.00303 0.00000 0.00497 0.00430 1.53696 A36 1.90605 -0.00242 0.00000 -0.00155 -0.00171 1.90434 A37 2.30135 -0.00510 0.00000 -0.03761 -0.03740 2.26395 A38 1.94106 0.00391 0.00000 0.03387 0.03377 1.97483 A39 1.88105 -0.00062 0.00000 -0.00867 -0.00862 1.87243 A40 1.79112 0.00539 0.00000 0.01993 0.01977 1.81089 A41 1.53366 0.00302 0.00000 0.00481 0.00414 1.53780 A42 1.90592 -0.00243 0.00000 -0.00154 -0.00169 1.90423 A43 2.30092 -0.00511 0.00000 -0.03754 -0.03733 2.26359 A44 1.94079 0.00391 0.00000 0.03391 0.03382 1.97461 A45 2.02285 -0.00536 0.00000 -0.05673 -0.05654 1.96631 A46 1.88855 0.00114 0.00000 0.01766 0.01730 1.90585 A47 1.88858 0.00115 0.00000 0.01767 0.01731 1.90589 A48 1.89784 -0.00030 0.00000 0.00783 0.00760 1.90544 A49 1.89785 -0.00031 0.00000 0.00782 0.00758 1.90543 A50 1.86180 0.00452 0.00000 0.01073 0.01079 1.87259 A51 1.07260 -0.00008 0.00000 -0.00574 -0.00593 1.06667 A52 1.81259 -0.00011 0.00000 -0.00105 -0.00107 1.81152 A53 1.81177 -0.00010 0.00000 -0.00098 -0.00100 1.81077 A54 1.87452 0.00011 0.00000 -0.00452 -0.00452 1.87000 A55 1.87451 0.00012 0.00000 -0.00451 -0.00451 1.87000 D1 0.00025 0.00000 0.00000 -0.00002 -0.00002 0.00023 D2 2.96997 -0.00233 0.00000 -0.03187 -0.03214 2.93783 D3 -2.96959 0.00233 0.00000 0.03178 0.03205 -2.93754 D4 0.00013 0.00000 0.00000 -0.00007 -0.00007 0.00006 D5 0.61591 0.00369 0.00000 -0.00953 -0.00935 0.60656 D6 -2.95377 -0.00062 0.00000 -0.01173 -0.01144 -2.96520 D7 -1.15963 0.00333 0.00000 0.01111 0.01141 -1.14822 D8 -2.69926 0.00134 0.00000 -0.04099 -0.04098 -2.74023 D9 0.01425 -0.00297 0.00000 -0.04319 -0.04306 -0.02881 D10 1.80839 0.00098 0.00000 -0.02035 -0.02021 1.78818 D11 -0.61660 -0.00369 0.00000 0.00957 0.00939 -0.60721 D12 2.95441 0.00061 0.00000 0.01155 0.01126 2.96567 D13 1.16017 -0.00334 0.00000 -0.01119 -0.01150 1.14868 D14 2.69868 -0.00133 0.00000 0.04109 0.04108 2.73976 D15 -0.01349 0.00297 0.00000 0.04307 0.04295 0.02945 D16 -1.80773 -0.00098 0.00000 0.02033 0.02019 -1.78754 D17 0.58766 0.00322 0.00000 -0.01134 -0.01116 0.57650 D18 2.75055 0.00348 0.00000 -0.00008 -0.00007 2.75048 D19 -1.52740 0.00319 0.00000 -0.00313 -0.00309 -1.53049 D20 -2.95937 -0.00120 0.00000 -0.01834 -0.01819 -2.97756 D21 -0.79648 -0.00094 0.00000 -0.00708 -0.00710 -0.80358 D22 1.20876 -0.00123 0.00000 -0.01013 -0.01013 1.19863 D23 -1.17318 -0.00264 0.00000 -0.02740 -0.02697 -1.20015 D24 0.98971 -0.00238 0.00000 -0.01613 -0.01588 0.97383 D25 2.99495 -0.00267 0.00000 -0.01918 -0.01890 2.97605 D26 -1.01724 0.00249 0.00000 0.01741 0.01716 -1.00008 D27 -3.02781 0.00299 0.00000 0.01344 0.01349 -3.01432 D28 1.31363 -0.00196 0.00000 -0.02338 -0.02344 1.29019 D29 1.10249 0.00276 0.00000 0.01806 0.01766 1.12015 D30 -0.90808 0.00326 0.00000 0.01408 0.01399 -0.89409 D31 -2.84983 -0.00168 0.00000 -0.02273 -0.02294 -2.87277 D32 3.13444 0.00234 0.00000 0.02199 0.02168 -3.12706 D33 1.12387 0.00284 0.00000 0.01802 0.01801 1.14188 D34 -0.81788 -0.00211 0.00000 -0.01880 -0.01892 -0.83680 D35 -0.00070 0.00000 0.00000 0.00004 0.00004 -0.00066 D36 2.15543 -0.00034 0.00000 0.00923 0.00938 2.16480 D37 -2.09960 0.00000 0.00000 0.00938 0.00943 -2.09018 D38 -2.15705 0.00034 0.00000 -0.00913 -0.00928 -2.16633 D39 -0.00092 0.00000 0.00000 0.00005 0.00005 -0.00087 D40 2.02723 0.00034 0.00000 0.00020 0.00010 2.02734 D41 2.09803 0.00000 0.00000 -0.00930 -0.00935 2.08869 D42 -2.02902 -0.00035 0.00000 -0.00011 -0.00001 -2.02903 D43 -0.00087 0.00000 0.00000 0.00004 0.00004 -0.00083 D44 -1.72093 0.00040 0.00000 -0.02547 -0.02549 -1.74642 D45 0.46431 -0.00052 0.00000 -0.01912 -0.01938 0.44493 D46 2.53318 0.00023 0.00000 -0.02024 -0.02033 2.51284 D47 -0.58646 -0.00321 0.00000 0.01129 0.01110 -0.57535 D48 2.95934 0.00121 0.00000 0.01848 0.01833 2.97766 D49 1.17343 0.00265 0.00000 0.02742 0.02699 1.20042 D50 -2.74922 -0.00348 0.00000 0.00000 -0.00002 -2.74923 D51 0.79657 0.00094 0.00000 0.00718 0.00721 0.80378 D52 -0.98933 0.00238 0.00000 0.01612 0.01587 -0.97346 D53 1.52871 -0.00319 0.00000 0.00305 0.00302 1.53173 D54 -1.20868 0.00123 0.00000 0.01024 0.01024 -1.19844 D55 -2.99458 0.00267 0.00000 0.01918 0.01890 -2.97568 D56 -0.46245 0.00052 0.00000 0.01899 0.01925 -0.44320 D57 1.72264 -0.00042 0.00000 0.02533 0.02535 1.74799 D58 -2.53138 -0.00023 0.00000 0.02012 0.02022 -2.51116 D59 1.01649 -0.00249 0.00000 -0.01741 -0.01716 0.99933 D60 3.02704 -0.00299 0.00000 -0.01342 -0.01348 3.01356 D61 -1.31435 0.00195 0.00000 0.02337 0.02343 -1.29092 D62 -1.10331 -0.00276 0.00000 -0.01803 -0.01764 -1.12094 D63 0.90724 -0.00326 0.00000 -0.01404 -0.01395 0.89329 D64 2.84904 0.00168 0.00000 0.02275 0.02296 2.87199 D65 -3.13520 -0.00234 0.00000 -0.02199 -0.02168 3.12631 D66 -1.12465 -0.00284 0.00000 -0.01800 -0.01799 -1.14265 D67 0.81714 0.00211 0.00000 0.01879 0.01891 0.83606 D68 -0.50880 0.00079 0.00000 0.02374 0.02388 -0.48492 D69 1.20817 0.00071 0.00000 0.02218 0.02228 1.23045 D70 0.50795 -0.00079 0.00000 -0.02370 -0.02383 0.48412 D71 -1.21039 -0.00071 0.00000 -0.02203 -0.02213 -1.23252 D72 0.00041 -0.00001 0.00000 -0.00004 -0.00004 0.00037 D73 1.93377 0.00478 0.00000 0.01807 0.01782 1.95159 D74 -1.80725 -0.00097 0.00000 0.02214 0.02182 -1.78543 D75 -1.93276 -0.00479 0.00000 -0.01824 -0.01799 -1.95075 D76 0.00061 0.00000 0.00000 -0.00013 -0.00013 0.00048 D77 2.54277 -0.00576 0.00000 0.00394 0.00387 2.54664 D78 1.80653 0.00097 0.00000 -0.02197 -0.02166 1.78487 D79 -2.54329 0.00576 0.00000 -0.00386 -0.00380 -2.54709 D80 -0.00113 0.00000 0.00000 0.00020 0.00020 -0.00092 D81 -1.95651 -0.00008 0.00000 0.01357 0.01354 -1.94297 D82 0.03560 0.00082 0.00000 0.01277 0.01268 0.04828 D83 2.71088 -0.00650 0.00000 -0.00805 -0.00830 2.70258 D84 1.95590 0.00009 0.00000 -0.01339 -0.01336 1.94254 D85 -0.03657 -0.00082 0.00000 -0.01256 -0.01247 -0.04904 D86 -2.71042 0.00651 0.00000 0.00805 0.00829 -2.70213 D87 2.58795 0.00006 0.00000 0.00306 0.00316 2.59111 D88 -2.58695 -0.00006 0.00000 -0.00323 -0.00333 -2.59028 D89 -1.56409 -0.00246 0.00000 -0.00754 -0.00749 -1.57157 D90 -0.45580 -0.00258 0.00000 -0.01382 -0.01397 -0.46977 D91 0.45676 0.00257 0.00000 0.01366 0.01380 0.47056 D92 1.56504 0.00245 0.00000 0.00737 0.00732 1.57236 D93 -2.08539 -0.00575 0.00000 -0.05537 -0.05569 -2.14107 D94 1.98707 0.00037 0.00000 -0.00163 -0.00172 1.98535 D95 -0.05691 -0.00152 0.00000 -0.02053 -0.02057 -0.07747 D96 2.08572 0.00575 0.00000 0.05529 0.05561 2.14133 D97 -1.98671 -0.00038 0.00000 0.00154 0.00163 -1.98508 D98 0.05727 0.00153 0.00000 0.02045 0.02049 0.07776 Item Value Threshold Converged? Maximum Force 0.015339 0.000450 NO RMS Force 0.003646 0.000300 NO Maximum Displacement 0.121835 0.001800 NO RMS Displacement 0.031902 0.001200 NO Predicted change in Energy=-4.913842D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.072996 -0.701010 -0.678568 2 6 0 -2.072121 0.704175 -0.676980 3 6 0 -1.134089 1.360233 0.109205 4 6 0 -0.709538 0.774198 1.436707 5 6 0 -0.710167 -0.777717 1.434859 6 6 0 -1.136065 -1.360146 0.106259 7 1 0 -2.657568 -1.243620 -1.417463 8 1 0 -2.656041 1.249216 -1.414587 9 1 0 -0.997436 2.436089 0.008888 10 1 0 0.276177 1.167585 1.726277 11 1 0 0.275474 -1.172642 1.722631 12 1 0 -1.000502 -2.435867 0.003169 13 1 0 -1.412651 1.139570 2.203175 14 1 0 -1.412938 -1.144361 2.201034 15 6 0 0.689388 -0.694983 -1.004258 16 6 0 0.689536 0.696873 -1.002694 17 6 0 2.384035 -0.000822 0.350377 18 1 0 3.445268 -0.000911 0.067091 19 1 0 2.236784 -0.001783 1.437269 20 8 0 1.746320 -1.153822 -0.211832 21 8 0 1.747051 1.153586 -0.209661 22 1 0 0.418791 -1.381227 -1.786786 23 1 0 0.419719 1.384654 -1.784187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405186 0.000000 3 C 2.398094 1.388669 0.000000 4 C 2.917130 2.515792 1.511934 0.000000 5 C 2.515902 2.917325 2.551058 1.551916 0.000000 6 C 1.388615 2.398142 2.720381 2.550969 1.511883 7 H 1.087251 2.164479 3.381087 4.001587 3.484993 8 H 2.164497 1.087242 2.156526 3.484881 4.001778 9 H 3.386859 2.150555 1.089130 2.209850 3.527671 10 H 3.846237 3.391887 2.154272 1.100108 2.200454 11 H 3.391682 3.846008 3.317449 2.200497 1.100121 12 H 2.150520 3.386862 3.799929 3.527635 2.209862 13 H 3.482562 2.986598 2.123912 1.102424 2.181692 14 H 2.987365 3.483472 3.275133 2.181705 1.102425 15 C 2.781523 3.112987 2.964587 3.173924 2.813341 16 C 3.112991 2.780808 2.236509 2.813194 3.174153 17 C 4.627539 4.627074 3.779925 3.369119 3.369533 18 H 5.612253 5.611807 4.777552 4.442866 4.443181 19 H 4.851791 4.851298 3.870611 3.046795 3.047391 20 O 3.874281 4.271886 3.836704 3.530748 2.981170 21 O 4.272254 3.873814 2.906088 2.981492 3.531614 22 H 2.810666 3.432961 3.677204 4.038551 3.466665 23 H 3.433076 2.810378 2.449459 3.467281 4.039152 6 7 8 9 10 6 C 0.000000 7 H 2.156450 0.000000 8 H 3.381134 2.492838 0.000000 9 H 3.800013 4.281445 2.487151 0.000000 10 H 3.317878 4.929896 4.297627 2.486085 0.000000 11 H 2.154126 4.297437 4.929636 4.192870 2.340231 12 H 1.089119 2.487070 4.281434 4.871960 4.193313 13 H 3.274467 4.509815 3.827042 2.582298 1.755094 14 H 2.123984 3.827855 4.510791 4.218740 2.902344 15 C 2.237849 3.416702 3.891037 3.698033 3.331025 16 C 2.965454 3.891099 3.415790 2.625651 2.799950 17 C 3.781331 5.485214 5.484530 4.182045 2.775130 18 H 4.778877 6.402565 6.401887 5.067542 3.763167 19 H 3.872059 5.800545 5.799812 4.294610 2.301071 20 O 2.907214 4.566819 5.157712 4.523757 3.362517 21 O 3.838100 5.158105 4.565984 3.037234 2.431362 22 H 2.449825 3.101503 4.063540 4.449950 4.342626 23 H 3.678067 4.063497 3.100846 2.515743 3.520097 11 12 13 14 15 11 H 0.000000 12 H 2.486041 0.000000 13 H 2.902931 4.218251 0.000000 14 H 1.755107 2.582383 2.283932 0.000000 15 C 2.799180 2.627035 4.251091 3.859483 0.000000 16 C 3.330755 3.698925 3.859115 4.251401 1.391857 17 C 2.775298 4.183908 4.375863 4.376028 2.277878 18 H 3.763159 5.069316 5.427977 5.428016 3.037170 19 H 2.301973 4.296675 3.899701 3.899909 2.972543 20 O 2.430204 3.038897 4.590316 3.975289 1.398420 21 O 3.363128 4.525319 3.975637 4.591028 2.273157 22 H 3.518531 2.516068 5.062449 4.394775 1.075409 23 H 4.342620 4.450623 4.395077 5.063254 2.237387 16 17 18 19 20 16 C 0.000000 17 C 2.277918 0.000000 18 H 3.037335 1.098393 0.000000 19 H 2.972459 1.096821 1.826971 0.000000 20 O 2.273175 1.432539 2.072059 2.070575 0.000000 21 O 1.398509 1.432498 2.072051 2.070530 2.307409 22 H 2.237544 3.214836 3.808110 3.949999 2.072324 23 H 1.075442 3.214724 3.808014 3.949900 3.267420 21 22 23 21 O 0.000000 22 H 3.267549 0.000000 23 H 2.072278 2.765883 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 -2.068452 -0.701202 -0.708875 2 6 0 -2.067672 0.703984 -0.707455 3 6 0 -1.141092 1.360191 0.092072 4 6 0 -0.735671 0.774349 1.425625 5 6 0 -0.736195 -0.777566 1.423968 6 6 0 -1.142887 -1.360188 0.089447 7 1 0 -2.642296 -1.243937 -1.456041 8 1 0 -2.640937 1.248899 -1.453465 9 1 0 -1.003064 2.436042 -0.006406 10 1 0 0.245751 1.167825 1.729309 11 1 0 0.245219 -1.172403 1.725955 12 1 0 -1.005798 -2.435915 -0.011541 13 1 0 -1.449767 1.139781 2.181842 14 1 0 -1.449907 -1.144150 2.179991 15 6 0 0.698334 -0.695071 -0.994752 16 6 0 0.698389 0.696785 -0.993366 17 6 0 2.373264 -0.000647 0.384056 18 1 0 3.438466 -0.000716 0.116081 19 1 0 2.210376 -0.001478 1.468715 20 8 0 1.743769 -1.153753 -0.187130 21 8 0 1.744352 1.153655 -0.185245 22 1 0 0.439069 -1.381430 -1.781008 23 1 0 0.439819 1.384452 -1.778752 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063413 1.0592722 0.9900167 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 656.3070179759 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\TS_exo_B3LYP_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000062 0.006237 -0.000026 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) = -500.486812624 A.U. after 13 cycles NFock= 13 Conv=0.46D-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 -0.008248469 0.006073296 0.001189650 2 6 -0.008263479 -0.006059269 0.001187822 3 6 0.008647954 -0.000579543 -0.003680148 4 6 -0.000213507 0.002870125 0.004867254 5 6 -0.000207478 -0.002886332 0.004855182 6 6 0.008662930 0.000585558 -0.003674525 7 1 0.000579182 -0.000240047 -0.001143265 8 1 0.000579701 0.000242002 -0.001146905 9 1 -0.002394279 0.000225939 0.000485779 10 1 -0.003324208 0.000547328 -0.001805180 11 1 -0.003330748 -0.000532553 -0.001796686 12 1 -0.002395874 -0.000231001 0.000487392 13 1 0.001512343 -0.000579610 -0.001409931 14 1 0.001509706 0.000581493 -0.001407523 15 6 -0.000831941 -0.009571322 0.009127812 16 6 -0.000812011 0.009553395 0.009136221 17 6 -0.007258735 0.000013351 -0.007834949 18 1 0.000425086 -0.000002852 0.003742668 19 1 0.003962189 -0.000009697 0.000134884 20 8 0.004078448 0.005750270 -0.001400657 21 8 0.004064102 -0.005752521 -0.001403809 22 1 0.001633459 0.002790818 -0.004257655 23 1 0.001625627 -0.002788828 -0.004253432 ------------------------------------------------------------------- Cartesian Forces: Max 0.009571322 RMS 0.004106279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005762953 RMS 0.001409852 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 0.00053 0.00057 0.00209 0.00370 Eigenvalues --- 0.00737 0.01363 0.01369 0.01493 0.01583 Eigenvalues --- 0.01828 0.01977 0.02291 0.02359 0.02510 Eigenvalues --- 0.02908 0.03108 0.03316 0.03320 0.03727 Eigenvalues --- 0.04172 0.04290 0.04730 0.05029 0.05279 Eigenvalues --- 0.05302 0.05452 0.05633 0.06218 0.06465 Eigenvalues --- 0.08241 0.08398 0.08865 0.09429 0.11208 Eigenvalues --- 0.11789 0.12181 0.12728 0.15491 0.16237 Eigenvalues --- 0.16921 0.18899 0.23091 0.23914 0.25535 Eigenvalues --- 0.26075 0.27578 0.28271 0.29834 0.30385 Eigenvalues --- 0.31001 0.32080 0.33289 0.33983 0.35163 Eigenvalues --- 0.35185 0.36042 0.36147 0.38803 0.38927 Eigenvalues --- 0.40712 0.40992 0.43288 Eigenvectors required to have negative eigenvalues: R8 R16 D79 D77 D86 1 -0.55607 -0.55556 0.18266 -0.18259 0.14309 D83 R19 D74 D78 D14 1 -0.14306 0.13455 -0.11434 0.11432 -0.11015 RFO step: Lambda0=7.697847544D-04 Lambda=-3.69279656D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02754349 RMS(Int)= 0.00035401 Iteration 2 RMS(Cart)= 0.00034794 RMS(Int)= 0.00016681 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65542 -0.00455 0.00000 0.00380 0.00353 2.65895 R2 2.62410 0.00576 0.00000 -0.00471 -0.00484 2.61926 R3 2.05461 0.00059 0.00000 0.00191 0.00191 2.05651 R4 2.62420 0.00576 0.00000 -0.00479 -0.00492 2.61928 R5 2.05459 0.00059 0.00000 0.00192 0.00192 2.05651 R6 2.85714 0.00125 0.00000 0.00507 0.00511 2.86225 R7 2.05816 -0.00012 0.00000 -0.00021 -0.00021 2.05794 R8 4.22639 0.00083 0.00000 0.12900 0.12914 4.35553 R9 2.93270 0.00133 0.00000 0.01206 0.01198 2.94468 R10 2.07890 -0.00230 0.00000 -0.00845 -0.00845 2.07045 R11 2.08328 -0.00214 0.00000 -0.00675 -0.00675 2.07653 R12 2.85705 0.00125 0.00000 0.00512 0.00516 2.86221 R13 2.07893 -0.00230 0.00000 -0.00847 -0.00847 2.07045 R14 2.08328 -0.00213 0.00000 -0.00675 -0.00675 2.07653 R15 2.05814 -0.00012 0.00000 -0.00019 -0.00019 2.05794 R16 4.22892 0.00083 0.00000 0.12789 0.12802 4.35694 R17 4.34839 0.00154 0.00000 0.07433 0.07433 4.42272 R18 4.35010 0.00153 0.00000 0.07365 0.07365 4.42375 R19 2.63023 0.00241 0.00000 -0.00819 -0.00776 2.62246 R20 2.64263 -0.00220 0.00000 -0.01141 -0.01140 2.63123 R21 2.03223 0.00091 0.00000 0.00294 0.00294 2.03516 R22 2.64280 -0.00220 0.00000 -0.01152 -0.01152 2.63128 R23 2.03229 0.00090 0.00000 0.00288 0.00288 2.03518 R24 2.07566 -0.00055 0.00000 0.00032 0.00032 2.07598 R25 2.07269 -0.00059 0.00000 0.00196 0.00181 2.07450 R26 2.70711 -0.00402 0.00000 -0.01498 -0.01509 2.69201 R27 2.70703 -0.00402 0.00000 -0.01495 -0.01506 2.69197 A1 2.06418 -0.00014 0.00000 0.00345 0.00333 2.06751 A2 2.09459 0.00001 0.00000 -0.00352 -0.00380 2.09079 A3 2.10596 -0.00008 0.00000 -0.00659 -0.00681 2.09914 A4 2.06405 -0.00015 0.00000 0.00351 0.00338 2.06743 A5 2.09463 0.00001 0.00000 -0.00355 -0.00383 2.09080 A6 2.10602 -0.00008 0.00000 -0.00661 -0.00683 2.09919 A7 2.09860 -0.00030 0.00000 0.00103 0.00126 2.09986 A8 2.09357 -0.00069 0.00000 -0.01167 -0.01210 2.08147 A9 1.70036 0.00292 0.00000 0.02245 0.02233 1.72268 A10 2.01365 0.00020 0.00000 0.00484 0.00494 2.01859 A11 1.66351 -0.00130 0.00000 -0.02552 -0.02548 1.63803 A12 1.71620 0.00019 0.00000 0.01640 0.01662 1.73282 A13 1.96757 -0.00039 0.00000 -0.00012 -0.00030 1.96727 A14 1.92209 -0.00001 0.00000 -0.00746 -0.00721 1.91488 A15 1.87852 0.00009 0.00000 -0.00030 -0.00033 1.87819 A16 1.93721 0.00030 0.00000 0.01024 0.01011 1.94731 A17 1.90921 0.00015 0.00000 -0.00230 -0.00214 1.90708 A18 1.84414 -0.00013 0.00000 -0.00040 -0.00046 1.84367 A19 1.96752 -0.00039 0.00000 -0.00012 -0.00030 1.96722 A20 1.93725 0.00030 0.00000 0.01024 0.01010 1.94735 A21 1.90923 0.00015 0.00000 -0.00231 -0.00214 1.90709 A22 1.92193 -0.00001 0.00000 -0.00741 -0.00716 1.91477 A23 1.87868 0.00009 0.00000 -0.00032 -0.00036 1.87832 A24 1.84414 -0.00013 0.00000 -0.00041 -0.00048 1.84366 A25 2.09888 -0.00030 0.00000 0.00091 0.00115 2.10003 A26 2.09361 -0.00069 0.00000 -0.01172 -0.01215 2.08146 A27 1.69998 0.00291 0.00000 0.02264 0.02252 1.72250 A28 2.01375 0.00020 0.00000 0.00479 0.00489 2.01864 A29 1.66272 -0.00130 0.00000 -0.02524 -0.02521 1.63751 A30 1.71638 0.00019 0.00000 0.01647 0.01669 1.73307 A31 2.15156 0.00000 0.00000 0.00509 0.00491 2.15647 A32 2.15117 0.00000 0.00000 0.00525 0.00508 2.15624 A33 1.87210 -0.00033 0.00000 -0.00644 -0.00642 1.86567 A34 1.81089 0.00234 0.00000 0.03150 0.03143 1.84232 A35 1.53696 0.00144 0.00000 0.00845 0.00795 1.54491 A36 1.90434 -0.00096 0.00000 -0.00067 -0.00092 1.90343 A37 2.26395 -0.00235 0.00000 -0.03662 -0.03644 2.22751 A38 1.97483 0.00161 0.00000 0.02144 0.02094 1.99578 A39 1.87243 -0.00033 0.00000 -0.00661 -0.00660 1.86583 A40 1.81089 0.00234 0.00000 0.03137 0.03129 1.84218 A41 1.53780 0.00143 0.00000 0.00799 0.00749 1.54529 A42 1.90423 -0.00096 0.00000 -0.00059 -0.00083 1.90340 A43 2.26359 -0.00235 0.00000 -0.03641 -0.03623 2.22736 A44 1.97461 0.00161 0.00000 0.02156 0.02109 1.99570 A45 1.96631 -0.00221 0.00000 -0.04335 -0.04332 1.92300 A46 1.90585 0.00047 0.00000 0.01019 0.01012 1.91597 A47 1.90589 0.00048 0.00000 0.01018 0.01010 1.91599 A48 1.90544 -0.00010 0.00000 0.01091 0.01096 1.91640 A49 1.90543 -0.00011 0.00000 0.01091 0.01096 1.91639 A50 1.87259 0.00166 0.00000 0.00328 0.00294 1.87553 A51 1.06667 -0.00019 0.00000 -0.00787 -0.00795 1.05872 A52 1.81152 -0.00015 0.00000 -0.00291 -0.00291 1.80861 A53 1.81077 -0.00015 0.00000 -0.00269 -0.00268 1.80809 A54 1.87000 0.00008 0.00000 -0.00301 -0.00316 1.86684 A55 1.87000 0.00008 0.00000 -0.00301 -0.00317 1.86684 D1 0.00023 0.00000 0.00000 -0.00015 -0.00014 0.00009 D2 2.93783 -0.00118 0.00000 -0.03715 -0.03731 2.90052 D3 -2.93754 0.00118 0.00000 0.03691 0.03707 -2.90048 D4 0.00006 0.00000 0.00000 -0.00010 -0.00010 -0.00004 D5 0.60656 0.00163 0.00000 -0.00758 -0.00746 0.59910 D6 -2.96520 -0.00042 0.00000 -0.02241 -0.02213 -2.98733 D7 -1.14822 0.00143 0.00000 0.00806 0.00818 -1.14004 D8 -2.74023 0.00045 0.00000 -0.04450 -0.04449 -2.78472 D9 -0.02881 -0.00160 0.00000 -0.05933 -0.05915 -0.08796 D10 1.78818 0.00026 0.00000 -0.02886 -0.02884 1.75933 D11 -0.60721 -0.00163 0.00000 0.00788 0.00776 -0.59944 D12 2.96567 0.00042 0.00000 0.02211 0.02183 2.98750 D13 1.14868 -0.00144 0.00000 -0.00818 -0.00829 1.14038 D14 2.73976 -0.00045 0.00000 0.04476 0.04474 2.78450 D15 0.02945 0.00160 0.00000 0.05899 0.05881 0.08826 D16 -1.78754 -0.00026 0.00000 0.02870 0.02869 -1.75886 D17 0.57650 0.00147 0.00000 -0.00866 -0.00854 0.56796 D18 2.75048 0.00157 0.00000 -0.00101 -0.00103 2.74946 D19 -1.53049 0.00146 0.00000 -0.00551 -0.00547 -1.53596 D20 -2.97756 -0.00069 0.00000 -0.02613 -0.02612 -3.00368 D21 -0.80358 -0.00059 0.00000 -0.01848 -0.01861 -0.82219 D22 1.19863 -0.00070 0.00000 -0.02299 -0.02305 1.17558 D23 -1.20015 -0.00110 0.00000 -0.01963 -0.01941 -1.21956 D24 0.97383 -0.00100 0.00000 -0.01198 -0.01190 0.96193 D25 2.97605 -0.00111 0.00000 -0.01648 -0.01634 2.95971 D26 -1.00008 0.00104 0.00000 0.01183 0.01169 -0.98839 D27 -3.01432 0.00118 0.00000 0.00082 0.00090 -3.01342 D28 1.29019 -0.00100 0.00000 -0.02564 -0.02569 1.26450 D29 1.12015 0.00101 0.00000 0.01177 0.01154 1.13169 D30 -0.89409 0.00115 0.00000 0.00076 0.00074 -0.89334 D31 -2.87277 -0.00103 0.00000 -0.02570 -0.02584 -2.89861 D32 -3.12706 0.00097 0.00000 0.01427 0.01394 -3.11312 D33 1.14188 0.00111 0.00000 0.00326 0.00315 1.14503 D34 -0.83680 -0.00107 0.00000 -0.02320 -0.02343 -0.86023 D35 -0.00066 0.00000 0.00000 0.00019 0.00019 -0.00047 D36 2.16480 -0.00007 0.00000 -0.00182 -0.00173 2.16308 D37 -2.09018 0.00004 0.00000 0.00224 0.00229 -2.08789 D38 -2.16633 0.00007 0.00000 0.00225 0.00216 -2.16417 D39 -0.00087 0.00000 0.00000 0.00024 0.00024 -0.00063 D40 2.02734 0.00011 0.00000 0.00430 0.00426 2.03160 D41 2.08869 -0.00003 0.00000 -0.00183 -0.00188 2.08681 D42 -2.02903 -0.00011 0.00000 -0.00384 -0.00380 -2.03283 D43 -0.00083 0.00000 0.00000 0.00022 0.00022 -0.00060 D44 -1.74642 -0.00017 0.00000 -0.02762 -0.02765 -1.77407 D45 0.44493 -0.00046 0.00000 -0.02581 -0.02604 0.41889 D46 2.51284 -0.00020 0.00000 -0.02340 -0.02351 2.48934 D47 -0.57535 -0.00147 0.00000 0.00830 0.00818 -0.56717 D48 2.97766 0.00070 0.00000 0.02634 0.02633 3.00399 D49 1.20042 0.00110 0.00000 0.01964 0.01942 1.21984 D50 -2.74923 -0.00157 0.00000 0.00062 0.00064 -2.74860 D51 0.80378 0.00059 0.00000 0.01866 0.01879 0.82257 D52 -0.97346 0.00100 0.00000 0.01196 0.01188 -0.96158 D53 1.53173 -0.00146 0.00000 0.00513 0.00509 1.53682 D54 -1.19844 0.00070 0.00000 0.02317 0.02324 -1.17520 D55 -2.97568 0.00111 0.00000 0.01647 0.01632 -2.95935 D56 -0.44320 0.00046 0.00000 0.02526 0.02549 -0.41771 D57 1.74799 0.00016 0.00000 0.02710 0.02713 1.77512 D58 -2.51116 0.00020 0.00000 0.02286 0.02297 -2.48819 D59 0.99933 -0.00104 0.00000 -0.01167 -0.01153 0.98781 D60 3.01356 -0.00118 0.00000 -0.00062 -0.00070 3.01286 D61 -1.29092 0.00100 0.00000 0.02580 0.02585 -1.26507 D62 -1.12094 -0.00101 0.00000 -0.01158 -0.01135 -1.13229 D63 0.89329 -0.00115 0.00000 -0.00054 -0.00053 0.89276 D64 2.87199 0.00103 0.00000 0.02588 0.02603 2.89802 D65 3.12631 -0.00097 0.00000 -0.01410 -0.01376 3.11254 D66 -1.14265 -0.00111 0.00000 -0.00305 -0.00294 -1.14559 D67 0.83606 0.00107 0.00000 0.02337 0.02361 0.85967 D68 -0.48492 0.00060 0.00000 0.03168 0.03166 -0.45326 D69 1.23045 0.00048 0.00000 0.02877 0.02877 1.25923 D70 0.48412 -0.00060 0.00000 -0.03142 -0.03141 0.45271 D71 -1.23252 -0.00047 0.00000 -0.02815 -0.02815 -1.26067 D72 0.00037 0.00000 0.00000 -0.00010 -0.00010 0.00027 D73 1.95159 0.00209 0.00000 0.03270 0.03252 1.98411 D74 -1.78543 -0.00052 0.00000 0.01304 0.01300 -1.77243 D75 -1.95075 -0.00210 0.00000 -0.03310 -0.03291 -1.98366 D76 0.00048 0.00000 0.00000 -0.00030 -0.00030 0.00018 D77 2.54664 -0.00262 0.00000 -0.01996 -0.01982 2.52682 D78 1.78487 0.00052 0.00000 -0.01250 -0.01246 1.77241 D79 -2.54709 0.00262 0.00000 0.02030 0.02015 -2.52694 D80 -0.00092 0.00000 0.00000 0.00064 0.00063 -0.00029 D81 -1.94297 0.00021 0.00000 0.01934 0.01926 -1.92371 D82 0.04828 0.00057 0.00000 0.02711 0.02713 0.07541 D83 2.70258 -0.00289 0.00000 -0.01003 -0.01055 2.69203 D84 1.94254 -0.00020 0.00000 -0.01909 -0.01901 1.92352 D85 -0.04904 -0.00057 0.00000 -0.02664 -0.02666 -0.07570 D86 -2.70213 0.00289 0.00000 0.00974 0.01025 -2.69187 D87 2.59111 0.00012 0.00000 0.00433 0.00437 2.59547 D88 -2.59028 -0.00012 0.00000 -0.00470 -0.00474 -2.59501 D89 -1.57157 -0.00082 0.00000 -0.00381 -0.00378 -1.57536 D90 -0.46977 -0.00106 0.00000 -0.01285 -0.01289 -0.48266 D91 0.47056 0.00105 0.00000 0.01250 0.01255 0.48311 D92 1.57236 0.00081 0.00000 0.00347 0.00344 1.57581 D93 -2.14107 -0.00278 0.00000 -0.06265 -0.06271 -2.20378 D94 1.98535 -0.00028 0.00000 -0.02251 -0.02253 1.96282 D95 -0.07747 -0.00103 0.00000 -0.04320 -0.04337 -0.12084 D96 2.14133 0.00278 0.00000 0.06248 0.06254 2.20387 D97 -1.98508 0.00028 0.00000 0.02233 0.02235 -1.96273 D98 0.07776 0.00103 0.00000 0.04302 0.04319 0.12095 Item Value Threshold Converged? Maximum Force 0.005763 0.000450 NO RMS Force 0.001410 0.000300 NO Maximum Displacement 0.118347 0.001800 NO RMS Displacement 0.027502 0.001200 NO Predicted change in Energy=-1.624800D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.111973 -0.701956 -0.659271 2 6 0 -2.111208 0.705098 -0.657656 3 6 0 -1.169163 1.364117 0.116566 4 6 0 -0.720827 0.777453 1.439044 5 6 0 -0.721382 -0.780803 1.437167 6 6 0 -1.170761 -1.363869 0.113476 7 1 0 -2.677817 -1.241512 -1.416244 8 1 0 -2.676427 1.247014 -1.413407 9 1 0 -1.060063 2.443184 0.018227 10 1 0 0.262353 1.179625 1.707440 11 1 0 0.261660 -1.184366 1.703972 12 1 0 -1.062797 -2.442806 0.012492 13 1 0 -1.410492 1.139364 2.214194 14 1 0 -1.410836 -1.144104 2.211856 15 6 0 0.731284 -0.692997 -1.003629 16 6 0 0.731583 0.694750 -1.002106 17 6 0 2.415251 -0.000961 0.342015 18 1 0 3.488904 -0.001040 0.109416 19 1 0 2.263307 -0.002015 1.429228 20 8 0 1.797465 -1.148728 -0.232718 21 8 0 1.798126 1.148305 -0.230366 22 1 0 0.454730 -1.349557 -1.811278 23 1 0 0.455515 1.353074 -1.808492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407054 0.000000 3 C 2.399889 1.386064 0.000000 4 C 2.920079 2.516853 1.514639 0.000000 5 C 2.516944 2.920239 2.558354 1.558257 0.000000 6 C 1.386054 2.399939 2.727988 2.558287 1.514616 7 H 1.088260 2.164668 3.378586 4.007331 3.490249 8 H 2.164674 1.088258 2.150900 3.490177 4.007494 9 H 3.384881 2.140717 1.089017 2.215505 3.538670 10 H 3.844358 3.384176 2.148058 1.095637 2.209991 11 H 3.384046 3.844199 3.325940 2.210023 1.095637 12 H 2.140699 3.384902 3.809830 3.538653 2.215517 13 H 3.484155 2.987828 2.123393 1.098852 2.183045 14 H 2.988387 3.484849 3.277167 2.183056 1.098853 15 C 2.864048 3.186554 3.016332 3.199610 2.841731 16 C 3.186555 2.863601 2.304846 2.841751 3.199753 17 C 4.689320 4.688997 3.842173 3.412387 3.412620 18 H 5.696664 5.696339 4.853998 4.482833 4.483019 19 H 4.898451 4.898109 3.920619 3.084270 3.084630 20 O 3.957936 4.346834 3.903496 3.584238 3.044417 21 O 4.346987 3.957512 2.995287 3.044599 3.584696 22 H 2.886948 3.483746 3.703733 4.058411 3.501301 23 H 3.483655 2.886583 2.519038 3.501659 4.058672 6 7 8 9 10 6 C 0.000000 7 H 2.150868 0.000000 8 H 3.378626 2.488528 0.000000 9 H 3.809853 4.272214 2.468406 0.000000 10 H 3.326244 4.925840 4.287266 2.489740 0.000000 11 H 2.147959 4.287137 4.925649 4.212814 2.363994 12 H 1.089017 2.468336 4.272208 4.885994 4.213179 13 H 3.276685 4.522694 3.843653 2.577793 1.748380 14 H 2.123472 3.844196 4.523461 4.219442 2.907527 15 C 2.305595 3.477512 3.942595 3.753498 3.328139 16 C 3.016844 3.942668 3.476880 2.703349 2.792297 17 C 3.843075 5.528995 5.528483 4.261043 2.809473 18 H 4.854874 6.472624 6.472088 5.164847 3.789232 19 H 3.921565 5.835047 5.834519 4.360586 2.340404 20 O 2.996081 4.630064 5.210501 4.596768 3.397354 21 O 3.904297 5.210719 4.629357 3.147658 2.472786 22 H 2.519346 3.159205 4.087129 4.475106 4.337643 23 H 3.704121 4.086992 3.158544 2.611938 3.525503 11 12 13 14 15 11 H 0.000000 12 H 2.489772 0.000000 13 H 2.907945 4.219043 0.000000 14 H 1.748374 2.577782 2.283470 0.000000 15 C 2.791611 2.704267 4.277750 3.889926 0.000000 16 C 3.327877 3.754127 3.889827 4.277955 1.387748 17 C 2.809506 4.262395 4.409275 4.409311 2.263939 18 H 3.789191 5.166198 5.452953 5.452917 3.053219 19 H 2.340946 4.362060 3.926286 3.926347 2.956915 20 O 2.471990 3.148947 4.638291 4.033505 1.392385 21 O 3.397608 4.597819 4.033756 4.638645 2.264174 22 H 3.524421 2.612320 5.087063 4.439387 1.076963 23 H 4.337463 4.475484 4.439556 5.087472 2.215911 16 17 18 19 20 16 C 0.000000 17 C 2.263938 0.000000 18 H 3.053265 1.098560 0.000000 19 H 2.956865 1.097779 1.801109 0.000000 20 O 2.264172 1.424552 2.072489 2.072203 0.000000 21 O 1.392411 1.424527 2.072481 2.072169 2.297035 22 H 2.215987 3.209210 3.835854 3.948126 2.082095 23 H 1.076969 3.209152 3.835811 3.948064 3.246984 21 22 23 21 O 0.000000 22 H 3.247046 0.000000 23 H 2.082070 2.702633 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 -2.103865 -0.702649 -0.716843 2 6 0 -2.103364 0.704405 -0.715960 3 6 0 -1.182972 1.363996 0.083411 4 6 0 -0.770918 0.778109 1.417981 5 6 0 -0.771178 -0.780148 1.416921 6 6 0 -1.184058 -1.363992 0.081735 7 1 0 -2.648689 -1.242702 -1.488736 8 1 0 -2.647765 1.245825 -1.487191 9 1 0 -1.071389 2.443029 -0.012481 10 1 0 0.204482 1.180591 1.712978 11 1 0 0.204255 -1.183402 1.710754 12 1 0 -1.073202 -2.442964 -0.015679 13 1 0 -1.481603 1.140312 2.173765 14 1 0 -1.481526 -1.143157 2.172638 15 6 0 0.747752 -0.693387 -0.983237 16 6 0 0.747793 0.694361 -0.982447 17 6 0 2.394140 -0.000350 0.407636 18 1 0 3.473758 -0.000369 0.204518 19 1 0 2.212488 -0.000855 1.490282 20 8 0 1.792500 -1.148527 -0.183182 21 8 0 1.792737 1.148507 -0.182040 22 1 0 0.493516 -1.350422 -1.797803 23 1 0 0.493802 1.352211 -1.796440 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097704 1.0248159 0.9593985 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 652.1196930307 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\TS_exo_B3LYP_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000200 0.005307 -0.000051 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) = -500.488546305 A.U. after 13 cycles NFock= 13 Conv=0.44D-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 -0.001314951 0.000250151 -0.000000681 2 6 -0.001323365 -0.000252935 -0.000005594 3 6 0.000993396 0.000064173 -0.000512458 4 6 -0.000470945 -0.000038175 0.000451468 5 6 -0.000472298 0.000035075 0.000445687 6 6 0.000990779 -0.000055753 -0.000515611 7 1 -0.000001871 0.000008799 -0.000053234 8 1 -0.000002151 -0.000008961 -0.000053154 9 1 -0.000299629 0.000082188 0.000330188 10 1 -0.000233916 0.000225975 -0.000413561 11 1 -0.000232630 -0.000220433 -0.000407188 12 1 -0.000297054 -0.000082157 0.000330073 13 1 0.000006596 -0.000012267 0.000042723 14 1 0.000003734 0.000012159 0.000041061 15 6 -0.000533708 -0.001380985 0.001106653 16 6 -0.000537269 0.001375585 0.001113467 17 6 0.000131990 0.000000450 -0.000641775 18 1 0.000049637 -0.000000387 0.000215810 19 1 0.000255900 -0.000005236 0.000345952 20 8 0.001353949 0.000041520 -0.000357508 21 8 0.001355604 -0.000040774 -0.000357313 22 1 0.000289976 0.000358038 -0.000551628 23 1 0.000288227 -0.000356049 -0.000553378 ------------------------------------------------------------------- Cartesian Forces: Max 0.001380985 RMS 0.000543591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001016288 RMS 0.000249054 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04111 0.00052 0.00058 0.00209 0.00370 Eigenvalues --- 0.00736 0.01368 0.01421 0.01492 0.01528 Eigenvalues --- 0.01783 0.01977 0.02290 0.02353 0.02509 Eigenvalues --- 0.02902 0.03107 0.03311 0.03319 0.03726 Eigenvalues --- 0.04128 0.04286 0.04727 0.05037 0.05276 Eigenvalues --- 0.05293 0.05448 0.05472 0.06222 0.06463 Eigenvalues --- 0.08232 0.08347 0.08869 0.09356 0.11189 Eigenvalues --- 0.11771 0.12153 0.12715 0.15484 0.16227 Eigenvalues --- 0.16912 0.18887 0.23044 0.23907 0.25521 Eigenvalues --- 0.26043 0.27576 0.28251 0.29811 0.30384 Eigenvalues --- 0.30982 0.32068 0.33290 0.33976 0.35163 Eigenvalues --- 0.35185 0.36042 0.36145 0.38803 0.38926 Eigenvalues --- 0.40704 0.40975 0.43199 Eigenvectors required to have negative eigenvalues: R8 R16 D79 D77 D83 1 -0.55827 -0.55796 0.18001 -0.17990 -0.14542 D86 R19 D78 D74 D5 1 0.14538 0.13256 0.11198 -0.11192 0.10533 RFO step: Lambda0=3.140302283D-06 Lambda=-2.24526596D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00857812 RMS(Int)= 0.00007646 Iteration 2 RMS(Cart)= 0.00006838 RMS(Int)= 0.00004339 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65895 -0.00009 0.00000 0.00189 0.00189 2.66083 R2 2.61926 0.00101 0.00000 0.00050 0.00050 2.61976 R3 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R4 2.61928 0.00102 0.00000 0.00042 0.00042 2.61970 R5 2.05651 0.00003 0.00000 0.00011 0.00011 2.05662 R6 2.86225 0.00009 0.00000 0.00070 0.00067 2.86292 R7 2.05794 0.00002 0.00000 0.00010 0.00010 2.05804 R8 4.35553 0.00064 0.00000 0.02444 0.02447 4.37999 R9 2.94468 -0.00003 0.00000 0.00035 0.00032 2.94500 R10 2.07045 0.00016 0.00000 -0.00019 -0.00023 2.07022 R11 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 R12 2.86221 0.00009 0.00000 0.00078 0.00075 2.86296 R13 2.07045 0.00016 0.00000 -0.00020 -0.00025 2.07021 R14 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R15 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R16 4.35694 0.00064 0.00000 0.02244 0.02246 4.37941 R17 4.42272 0.00052 0.00000 0.00057 0.00055 4.42328 R18 4.42375 0.00052 0.00000 -0.00025 -0.00027 4.42347 R19 2.62246 0.00089 0.00000 0.00196 0.00205 2.62451 R20 2.63123 0.00053 0.00000 0.00111 0.00118 2.63241 R21 2.03516 0.00012 0.00000 0.00060 0.00060 2.03576 R22 2.63128 0.00053 0.00000 0.00096 0.00102 2.63230 R23 2.03518 0.00012 0.00000 0.00056 0.00056 2.03574 R24 2.07598 0.00000 0.00000 -0.00088 -0.00088 2.07510 R25 2.07450 0.00027 0.00000 0.00176 0.00179 2.07629 R26 2.69201 -0.00013 0.00000 0.00076 0.00073 2.69274 R27 2.69197 -0.00013 0.00000 0.00083 0.00080 2.69276 A1 2.06751 -0.00010 0.00000 0.00020 0.00020 2.06771 A2 2.09079 0.00001 0.00000 -0.00063 -0.00063 2.09016 A3 2.09914 0.00007 0.00000 0.00012 0.00012 2.09927 A4 2.06743 -0.00011 0.00000 0.00034 0.00033 2.06776 A5 2.09080 0.00001 0.00000 -0.00065 -0.00065 2.09016 A6 2.09919 0.00008 0.00000 0.00006 0.00006 2.09925 A7 2.09986 -0.00011 0.00000 -0.00049 -0.00049 2.09938 A8 2.08147 -0.00005 0.00000 -0.00066 -0.00069 2.08078 A9 1.72268 0.00058 0.00000 0.00419 0.00421 1.72689 A10 2.01859 0.00000 0.00000 -0.00179 -0.00177 2.01682 A11 1.63803 -0.00025 0.00000 -0.00391 -0.00393 1.63411 A12 1.73282 0.00002 0.00000 0.00640 0.00640 1.73922 A13 1.96727 0.00007 0.00000 0.00047 0.00048 1.96775 A14 1.91488 0.00000 0.00000 -0.00499 -0.00501 1.90987 A15 1.87819 -0.00003 0.00000 0.00167 0.00168 1.87987 A16 1.94731 -0.00006 0.00000 0.00254 0.00255 1.94986 A17 1.90708 0.00000 0.00000 0.00005 0.00004 1.90712 A18 1.84367 0.00003 0.00000 0.00026 0.00027 1.84395 A19 1.96722 0.00007 0.00000 0.00053 0.00054 1.96775 A20 1.94735 -0.00006 0.00000 0.00250 0.00250 1.94986 A21 1.90709 0.00000 0.00000 0.00005 0.00004 1.90713 A22 1.91477 0.00000 0.00000 -0.00488 -0.00491 1.90986 A23 1.87832 -0.00003 0.00000 0.00152 0.00153 1.87985 A24 1.84366 0.00003 0.00000 0.00029 0.00030 1.84396 A25 2.10003 -0.00011 0.00000 -0.00072 -0.00072 2.09931 A26 2.08146 -0.00005 0.00000 -0.00068 -0.00071 2.08074 A27 1.72250 0.00058 0.00000 0.00454 0.00456 1.72705 A28 2.01864 0.00000 0.00000 -0.00188 -0.00187 2.01677 A29 1.63751 -0.00025 0.00000 -0.00334 -0.00335 1.63416 A30 1.73307 0.00002 0.00000 0.00628 0.00628 1.73935 A31 2.15647 0.00021 0.00000 -0.00161 -0.00164 2.15483 A32 2.15624 0.00021 0.00000 -0.00146 -0.00149 2.15475 A33 1.86567 -0.00010 0.00000 -0.00127 -0.00128 1.86439 A34 1.84232 0.00054 0.00000 0.01952 0.01955 1.86187 A35 1.54491 0.00016 0.00000 0.00026 0.00023 1.54514 A36 1.90343 -0.00017 0.00000 -0.00086 -0.00098 1.90245 A37 2.22751 -0.00024 0.00000 -0.00810 -0.00810 2.21941 A38 1.99578 0.00010 0.00000 -0.00087 -0.00094 1.99484 A39 1.86583 -0.00010 0.00000 -0.00161 -0.00162 1.86421 A40 1.84218 0.00054 0.00000 0.01952 0.01955 1.86174 A41 1.54529 0.00015 0.00000 -0.00037 -0.00042 1.54487 A42 1.90340 -0.00017 0.00000 -0.00074 -0.00085 1.90255 A43 2.22736 -0.00024 0.00000 -0.00780 -0.00780 2.21956 A44 1.99570 0.00010 0.00000 -0.00070 -0.00076 1.99494 A45 1.92300 0.00018 0.00000 -0.00304 -0.00310 1.91990 A46 1.91597 -0.00005 0.00000 -0.00019 -0.00016 1.91581 A47 1.91599 -0.00005 0.00000 -0.00024 -0.00021 1.91578 A48 1.91640 -0.00023 0.00000 0.00260 0.00272 1.91912 A49 1.91639 -0.00023 0.00000 0.00259 0.00270 1.91908 A50 1.87553 0.00038 0.00000 -0.00165 -0.00189 1.87364 A51 1.05872 -0.00018 0.00000 0.00255 0.00255 1.06127 A52 1.80861 0.00013 0.00000 0.01403 0.01398 1.82260 A53 1.80809 0.00013 0.00000 0.01447 0.01443 1.82252 A54 1.86684 -0.00004 0.00000 -0.00115 -0.00136 1.86547 A55 1.86684 -0.00004 0.00000 -0.00116 -0.00138 1.86546 D1 0.00009 0.00000 0.00000 -0.00024 -0.00024 -0.00016 D2 2.90052 -0.00009 0.00000 -0.00138 -0.00138 2.89914 D3 -2.90048 0.00009 0.00000 0.00116 0.00116 -2.89932 D4 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D5 0.59910 0.00025 0.00000 -0.00017 -0.00017 0.59892 D6 -2.98733 -0.00015 0.00000 -0.00894 -0.00894 -2.99627 D7 -1.14004 0.00022 0.00000 0.00116 0.00117 -1.13887 D8 -2.78472 0.00015 0.00000 -0.00168 -0.00169 -2.78641 D9 -0.08796 -0.00025 0.00000 -0.01046 -0.01045 -0.09841 D10 1.75933 0.00012 0.00000 -0.00035 -0.00035 1.75899 D11 -0.59944 -0.00025 0.00000 0.00078 0.00078 -0.59866 D12 2.98750 0.00015 0.00000 0.00864 0.00864 2.99613 D13 1.14038 -0.00022 0.00000 -0.00139 -0.00140 1.13898 D14 2.78450 -0.00015 0.00000 0.00202 0.00203 2.78653 D15 0.08826 0.00025 0.00000 0.00988 0.00988 0.09814 D16 -1.75886 -0.00012 0.00000 -0.00015 -0.00015 -1.75901 D17 0.56796 0.00028 0.00000 -0.00088 -0.00088 0.56708 D18 2.74946 0.00025 0.00000 -0.00101 -0.00102 2.74843 D19 -1.53596 0.00027 0.00000 -0.00236 -0.00236 -1.53832 D20 -3.00368 -0.00011 0.00000 -0.00821 -0.00821 -3.01190 D21 -0.82219 -0.00014 0.00000 -0.00835 -0.00835 -0.83054 D22 1.17558 -0.00013 0.00000 -0.00969 -0.00969 1.16589 D23 -1.21956 -0.00022 0.00000 -0.00331 -0.00332 -1.22288 D24 0.96193 -0.00025 0.00000 -0.00344 -0.00346 0.95847 D25 2.95971 -0.00023 0.00000 -0.00479 -0.00480 2.95491 D26 -0.98839 0.00011 0.00000 0.00200 0.00200 -0.98639 D27 -3.01342 0.00010 0.00000 -0.00567 -0.00566 -3.01908 D28 1.26450 -0.00010 0.00000 -0.00681 -0.00681 1.25769 D29 1.13169 0.00004 0.00000 0.00136 0.00135 1.13304 D30 -0.89334 0.00003 0.00000 -0.00631 -0.00631 -0.89965 D31 -2.89861 -0.00017 0.00000 -0.00745 -0.00746 -2.90607 D32 -3.11312 -0.00001 0.00000 -0.00031 -0.00033 -3.11345 D33 1.14503 -0.00002 0.00000 -0.00798 -0.00799 1.13705 D34 -0.86023 -0.00022 0.00000 -0.00912 -0.00914 -0.86937 D35 -0.00047 0.00000 0.00000 0.00054 0.00054 0.00007 D36 2.16308 0.00000 0.00000 -0.00360 -0.00363 2.15945 D37 -2.08789 0.00000 0.00000 -0.00175 -0.00176 -2.08965 D38 -2.16417 0.00000 0.00000 0.00482 0.00485 -2.15932 D39 -0.00063 0.00000 0.00000 0.00068 0.00068 0.00006 D40 2.03160 0.00000 0.00000 0.00253 0.00255 2.03414 D41 2.08681 0.00000 0.00000 0.00297 0.00299 2.08980 D42 -2.03283 0.00000 0.00000 -0.00116 -0.00117 -2.03400 D43 -0.00060 0.00000 0.00000 0.00069 0.00069 0.00008 D44 -1.77407 -0.00016 0.00000 -0.00543 -0.00539 -1.77946 D45 0.41889 -0.00011 0.00000 -0.00668 -0.00666 0.41223 D46 2.48934 -0.00013 0.00000 -0.00510 -0.00508 2.48426 D47 -0.56717 -0.00029 0.00000 -0.00008 -0.00008 -0.56725 D48 3.00399 0.00011 0.00000 0.00811 0.00811 3.01210 D49 1.21984 0.00022 0.00000 0.00307 0.00308 1.22292 D50 -2.74860 -0.00025 0.00000 -0.00002 -0.00001 -2.74860 D51 0.82257 0.00014 0.00000 0.00818 0.00818 0.83075 D52 -0.96158 0.00025 0.00000 0.00313 0.00315 -0.95843 D53 1.53682 -0.00027 0.00000 0.00133 0.00133 1.53815 D54 -1.17520 0.00012 0.00000 0.00952 0.00952 -1.16568 D55 -2.95935 0.00023 0.00000 0.00448 0.00449 -2.95487 D56 -0.41771 0.00011 0.00000 0.00545 0.00543 -0.41228 D57 1.77512 0.00015 0.00000 0.00431 0.00428 1.77941 D58 -2.48819 0.00013 0.00000 0.00388 0.00386 -2.48433 D59 0.98781 -0.00011 0.00000 -0.00155 -0.00155 0.98625 D60 3.01286 -0.00010 0.00000 0.00613 0.00611 3.01897 D61 -1.26507 0.00010 0.00000 0.00727 0.00727 -1.25780 D62 -1.13229 -0.00004 0.00000 -0.00086 -0.00085 -1.13314 D63 0.89276 -0.00003 0.00000 0.00682 0.00682 0.89958 D64 2.89802 0.00017 0.00000 0.00796 0.00797 2.90599 D65 3.11254 0.00001 0.00000 0.00081 0.00082 3.11337 D66 -1.14559 0.00002 0.00000 0.00849 0.00849 -1.13710 D67 0.85967 0.00022 0.00000 0.00962 0.00965 0.86931 D68 -0.45326 0.00014 0.00000 0.00705 0.00702 -0.44624 D69 1.25923 0.00019 0.00000 0.01676 0.01677 1.27600 D70 0.45271 -0.00014 0.00000 -0.00648 -0.00645 0.44626 D71 -1.26067 -0.00019 0.00000 -0.01543 -0.01544 -1.27611 D72 0.00027 0.00000 0.00000 -0.00020 -0.00020 0.00007 D73 1.98411 0.00049 0.00000 0.02132 0.02133 2.00544 D74 -1.77243 -0.00001 0.00000 0.00532 0.00533 -1.76710 D75 -1.98366 -0.00049 0.00000 -0.02183 -0.02184 -2.00551 D76 0.00018 0.00000 0.00000 -0.00031 -0.00031 -0.00013 D77 2.52682 -0.00050 0.00000 -0.01631 -0.01631 2.51051 D78 1.77241 0.00001 0.00000 -0.00472 -0.00473 1.76768 D79 -2.52694 0.00050 0.00000 0.01681 0.01680 -2.51014 D80 -0.00029 0.00000 0.00000 0.00080 0.00080 0.00051 D81 -1.92371 0.00006 0.00000 0.01622 0.01617 -1.90754 D82 0.07541 0.00013 0.00000 0.02424 0.02425 0.09966 D83 2.69203 -0.00041 0.00000 0.00680 0.00677 2.69879 D84 1.92352 -0.00006 0.00000 -0.01606 -0.01600 1.90752 D85 -0.07570 -0.00013 0.00000 -0.02375 -0.02375 -0.09945 D86 -2.69187 0.00041 0.00000 -0.00731 -0.00727 -2.69915 D87 2.59547 0.00007 0.00000 -0.00365 -0.00372 2.59176 D88 -2.59501 -0.00007 0.00000 0.00320 0.00327 -2.59174 D89 -1.57536 -0.00002 0.00000 -0.00416 -0.00416 -1.57951 D90 -0.48266 -0.00017 0.00000 0.00269 0.00283 -0.47983 D91 0.48311 0.00017 0.00000 -0.00307 -0.00321 0.47990 D92 1.57581 0.00002 0.00000 0.00378 0.00378 1.57959 D93 -2.20378 -0.00038 0.00000 -0.03712 -0.03707 -2.24085 D94 1.96282 -0.00043 0.00000 -0.03489 -0.03485 1.92797 D95 -0.12084 -0.00025 0.00000 -0.03850 -0.03852 -0.15936 D96 2.20387 0.00038 0.00000 0.03696 0.03691 2.24079 D97 -1.96273 0.00043 0.00000 0.03470 0.03466 -1.92807 D98 0.12095 0.00025 0.00000 0.03831 0.03833 0.15928 Item Value Threshold Converged? Maximum Force 0.001016 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043495 0.001800 NO RMS Displacement 0.008564 0.001200 NO Predicted change in Energy=-1.125635D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.119305 -0.702535 -0.656922 2 6 0 -2.118780 0.705516 -0.655251 3 6 0 -1.176201 1.365177 0.118171 4 6 0 -0.726076 0.777711 1.440091 5 6 0 -0.726607 -0.780713 1.438206 6 6 0 -1.177047 -1.364684 0.114822 7 1 0 -2.685063 -1.241587 -1.414393 8 1 0 -2.684121 1.246784 -1.411456 9 1 0 -1.073788 2.445405 0.024934 10 1 0 0.257488 1.182453 1.702645 11 1 0 0.256659 -1.186754 1.699835 12 1 0 -1.075524 -2.444781 0.019109 13 1 0 -1.412844 1.139667 2.217885 14 1 0 -1.413681 -1.144090 2.215060 15 6 0 0.739649 -0.693577 -1.001699 16 6 0 0.740224 0.695253 -1.000168 17 6 0 2.427005 -0.001259 0.338981 18 1 0 3.504579 -0.001361 0.127681 19 1 0 2.256875 -0.002418 1.424453 20 8 0 1.820376 -1.148425 -0.249623 21 8 0 1.821142 1.147666 -0.247007 22 1 0 0.460367 -1.343329 -1.814320 23 1 0 0.461104 1.347149 -1.811109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408052 0.000000 3 C 2.401176 1.386286 0.000000 4 C 2.920561 2.517001 1.514992 0.000000 5 C 2.516998 2.920545 2.559194 1.558425 0.000000 6 C 1.386318 2.401167 2.729863 2.559213 1.515013 7 H 1.088311 2.165221 3.379443 4.007901 3.490741 8 H 2.165221 1.088314 2.151185 3.490743 4.007889 9 H 3.386379 2.140531 1.089070 2.214673 3.539168 10 H 3.843160 3.381389 2.144624 1.095513 2.211875 11 H 3.381416 3.843153 3.326726 2.211868 1.095505 12 H 2.140541 3.386372 3.812576 3.539175 2.214656 13 H 3.486734 2.990275 2.125007 1.098920 2.183273 14 H 2.990177 3.486674 3.278684 2.183278 1.098917 15 C 2.879682 3.201266 3.027055 3.205523 2.847918 16 C 3.201333 2.879753 2.317793 2.848104 3.205578 17 C 4.706649 4.706612 3.859923 3.429455 3.429448 18 H 5.721479 5.721436 4.876190 4.497535 4.497533 19 H 4.896247 4.896192 3.919529 3.083317 3.083358 20 O 3.985699 4.372480 3.928479 3.612417 3.077516 21 O 4.372459 3.985618 3.027331 3.077578 3.612425 22 H 2.899119 3.491877 3.707948 4.061729 3.507758 23 H 3.491685 2.898880 2.530458 3.507700 4.061588 6 7 8 9 10 6 C 0.000000 7 H 2.151223 0.000000 8 H 3.379432 2.488373 0.000000 9 H 3.812548 4.273381 2.468417 0.000000 10 H 3.326707 4.924480 4.284253 2.486374 0.000000 11 H 2.144631 4.284291 4.924472 4.215206 2.369209 12 H 1.089072 2.468445 4.273377 4.890190 4.215216 13 H 3.278758 4.525744 3.847042 2.574674 1.748517 14 H 2.125008 3.846927 4.525695 4.218609 2.910014 15 C 2.317483 3.492747 3.956653 3.767723 3.326477 16 C 3.026957 3.956706 3.492776 2.721122 2.788475 17 C 3.859841 5.544906 5.544841 4.282563 2.822687 18 H 4.876109 6.498294 6.498217 5.192174 3.798096 19 H 3.919532 5.832439 5.832352 4.363921 2.340697 20 O 3.027233 4.654498 5.232340 4.622465 3.418620 21 O 3.928354 5.232323 4.654370 3.184132 2.499474 22 H 2.530448 3.172384 4.093750 4.482297 4.334717 23 H 3.707666 4.093569 3.172103 2.633081 3.523500 11 12 13 14 15 11 H 0.000000 12 H 2.486400 0.000000 13 H 2.909958 4.218611 0.000000 14 H 1.748518 2.574558 2.283760 0.000000 15 C 2.788331 2.720959 4.284826 3.897093 0.000000 16 C 3.326530 3.767716 3.897316 4.284879 1.388832 17 C 2.822716 4.282620 4.424527 4.424547 2.263603 18 H 3.798132 5.192248 5.463694 5.463723 3.065861 19 H 2.340802 4.364060 3.924377 3.924470 2.943789 20 O 2.499414 3.184180 4.666656 4.066179 1.393010 21 O 3.418672 4.622464 4.066255 4.666691 2.264810 22 H 3.523535 2.633177 5.092432 4.448332 1.077278 23 H 4.334650 4.482149 4.448317 5.092262 2.212983 16 17 18 19 20 16 C 0.000000 17 C 2.263555 0.000000 18 H 3.065775 1.098095 0.000000 19 H 2.943767 1.098724 1.799551 0.000000 20 O 2.264773 1.424936 2.072354 2.075185 0.000000 21 O 1.392951 1.424949 2.072345 2.075171 2.296092 22 H 2.212912 3.210222 3.852204 3.938926 2.082280 23 H 1.077266 3.210274 3.852289 3.938907 3.242491 21 22 23 21 O 0.000000 22 H 3.242412 0.000000 23 H 2.082285 2.690479 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 -2.110602 -0.704042 -0.723605 2 6 0 -2.110579 0.704010 -0.723631 3 6 0 -1.194105 1.364940 0.079509 4 6 0 -0.787428 0.779230 1.416206 5 6 0 -0.787402 -0.779195 1.416202 6 6 0 -1.193975 -1.364923 0.079457 7 1 0 -2.651021 -1.244209 -1.498582 8 1 0 -2.650965 1.244164 -1.498644 9 1 0 -1.089029 2.445091 -0.011631 10 1 0 0.186859 1.184639 1.710411 11 1 0 0.186875 -1.184570 1.710459 12 1 0 -1.089022 -2.445099 -0.011557 13 1 0 -1.499471 1.141879 2.170597 14 1 0 -1.499491 -1.141881 2.170527 15 6 0 0.758125 -0.694480 -0.974364 16 6 0 0.758209 0.694352 -0.974505 17 6 0 2.400345 0.000058 0.420137 18 1 0 3.484274 0.000085 0.244322 19 1 0 2.194677 0.000148 1.499440 20 8 0 1.813728 -1.148033 -0.186666 21 8 0 1.813679 1.148058 -0.186821 22 1 0 0.505874 -1.345311 -1.794922 23 1 0 0.505652 1.345169 -1.794964 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093644 1.0139491 0.9497360 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 650.6378010508 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\TS_exo_B3LYP_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000339 0.002113 -0.000074 Ang= 0.25 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) = -500.488665577 A.U. after 11 cycles NFock= 11 Conv=0.63D-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 0.000050456 -0.000067124 0.000007256 2 6 0.000031211 0.000062325 0.000006713 3 6 -0.000344671 -0.000041044 -0.000029516 4 6 0.000001728 -0.000014934 0.000017710 5 6 -0.000000356 0.000013569 0.000012800 6 6 -0.000362228 0.000050367 -0.000022418 7 1 -0.000015360 -0.000007710 0.000024202 8 1 -0.000016223 0.000006830 0.000025005 9 1 0.000031535 -0.000005611 0.000013956 10 1 0.000007651 -0.000089973 0.000075866 11 1 0.000011310 0.000088764 0.000078203 12 1 0.000037679 0.000006575 0.000009050 13 1 -0.000023226 -0.000002978 -0.000048860 14 1 -0.000024187 0.000003687 -0.000048039 15 6 0.000297655 0.000244720 0.000045977 16 6 0.000267843 -0.000245777 0.000060248 17 6 0.000090482 -0.000000506 -0.000598914 18 1 -0.000070192 -0.000001439 -0.000028741 19 1 -0.000194905 -0.000000439 -0.000110773 20 8 0.000158251 0.000157827 0.000210164 21 8 0.000168295 -0.000156573 0.000207544 22 1 -0.000054993 -0.000006951 0.000049429 23 1 -0.000047756 0.000006394 0.000043138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598914 RMS 0.000132750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000322801 RMS 0.000061833 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 --- 0.00705 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01823 0.01976 0.02290 0.02364 0.02509 Eigenvalues --- 0.02904 0.03107 0.03306 0.03318 0.03726 Eigenvalues --- 0.04103 0.04285 0.04725 0.05029 0.05274 Eigenvalues --- 0.05284 0.05447 0.05486 0.06209 0.06462 Eigenvalues --- 0.08226 0.08325 0.08866 0.09323 0.11184 Eigenvalues --- 0.11769 0.12149 0.12712 0.15477 0.16219 Eigenvalues --- 0.16905 0.18874 0.22983 0.23904 0.25514 Eigenvalues --- 0.26025 0.27570 0.28224 0.29807 0.30384 Eigenvalues --- 0.30981 0.32065 0.33283 0.33971 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38803 0.38925 Eigenvalues --- 0.40702 0.40968 0.43200 Eigenvectors required to have negative eigenvalues: R8 R16 D77 D79 D86 1 -0.56386 -0.56292 -0.17297 0.17296 0.14699 D83 R19 D74 D78 D11 1 -0.14694 0.13293 -0.11387 0.11381 -0.10525 RFO step: Lambda0=2.387203980D-06 Lambda=-7.98154239D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00186557 RMS(Int)= 0.00000314 Iteration 2 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000168 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66083 0.00001 0.00000 -0.00050 -0.00050 2.66034 R2 2.61976 -0.00007 0.00000 0.00034 0.00034 2.62010 R3 2.05661 0.00000 0.00000 -0.00001 -0.00001 2.05660 R4 2.61970 -0.00006 0.00000 0.00051 0.00051 2.62021 R5 2.05662 -0.00001 0.00000 -0.00003 -0.00003 2.05659 R6 2.86292 -0.00003 0.00000 0.00033 0.00033 2.86325 R7 2.05804 0.00000 0.00000 0.00002 0.00002 2.05806 R8 4.37999 0.00024 0.00000 -0.00366 -0.00366 4.37634 R9 2.94500 -0.00014 0.00000 -0.00043 -0.00044 2.94456 R10 2.07022 0.00002 0.00000 0.00001 0.00001 2.07023 R11 2.07666 -0.00002 0.00000 -0.00009 -0.00009 2.07657 R12 2.86296 -0.00004 0.00000 0.00021 0.00021 2.86317 R13 2.07021 0.00002 0.00000 0.00005 0.00005 2.07025 R14 2.07665 -0.00002 0.00000 -0.00006 -0.00006 2.07659 R15 2.05805 0.00000 0.00000 0.00001 0.00001 2.05805 R16 4.37941 0.00024 0.00000 -0.00112 -0.00112 4.37829 R17 4.42328 0.00003 0.00000 0.01173 0.01174 4.43501 R18 4.42347 0.00003 0.00000 0.01154 0.01154 4.43502 R19 2.62451 -0.00016 0.00000 0.00068 0.00068 2.62519 R20 2.63241 -0.00001 0.00000 -0.00032 -0.00032 2.63208 R21 2.03576 -0.00002 0.00000 -0.00001 -0.00001 2.03575 R22 2.63230 -0.00001 0.00000 -0.00002 -0.00002 2.63228 R23 2.03574 -0.00002 0.00000 0.00006 0.00006 2.03579 R24 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R25 2.07629 0.00007 0.00000 -0.00014 -0.00014 2.07615 R26 2.69274 -0.00032 0.00000 -0.00108 -0.00108 2.69166 R27 2.69276 -0.00032 0.00000 -0.00116 -0.00116 2.69160 A1 2.06771 -0.00002 0.00000 -0.00012 -0.00012 2.06759 A2 2.09016 0.00002 0.00000 0.00028 0.00028 2.09044 A3 2.09927 0.00000 0.00000 0.00005 0.00005 2.09931 A4 2.06776 -0.00002 0.00000 -0.00032 -0.00032 2.06745 A5 2.09016 0.00002 0.00000 0.00031 0.00031 2.09047 A6 2.09925 0.00001 0.00000 0.00013 0.00013 2.09938 A7 2.09938 0.00002 0.00000 -0.00045 -0.00045 2.09892 A8 2.08078 -0.00001 0.00000 -0.00010 -0.00010 2.08068 A9 1.72689 0.00007 0.00000 0.00072 0.00072 1.72761 A10 2.01682 -0.00001 0.00000 -0.00048 -0.00048 2.01634 A11 1.63411 -0.00007 0.00000 0.00109 0.00109 1.63519 A12 1.73922 -0.00002 0.00000 0.00053 0.00053 1.73975 A13 1.96775 0.00000 0.00000 -0.00016 -0.00016 1.96760 A14 1.90987 0.00000 0.00000 0.00060 0.00061 1.91047 A15 1.87987 -0.00001 0.00000 -0.00024 -0.00024 1.87963 A16 1.94986 -0.00001 0.00000 -0.00082 -0.00083 1.94903 A17 1.90712 -0.00001 0.00000 0.00028 0.00028 1.90739 A18 1.84395 0.00003 0.00000 0.00040 0.00040 1.84435 A19 1.96775 0.00000 0.00000 -0.00018 -0.00018 1.96758 A20 1.94986 -0.00001 0.00000 -0.00081 -0.00081 1.94904 A21 1.90713 -0.00001 0.00000 0.00025 0.00025 1.90738 A22 1.90986 0.00000 0.00000 0.00062 0.00062 1.91048 A23 1.87985 -0.00001 0.00000 -0.00017 -0.00017 1.87969 A24 1.84396 0.00003 0.00000 0.00034 0.00034 1.84430 A25 2.09931 0.00002 0.00000 -0.00019 -0.00020 2.09911 A26 2.08074 -0.00001 0.00000 0.00001 0.00001 2.08075 A27 1.72705 0.00007 0.00000 0.00018 0.00018 1.72723 A28 2.01677 -0.00001 0.00000 -0.00034 -0.00034 2.01643 A29 1.63416 -0.00006 0.00000 0.00061 0.00061 1.63477 A30 1.73935 -0.00002 0.00000 0.00041 0.00041 1.73976 A31 2.15483 0.00002 0.00000 0.00096 0.00096 2.15579 A32 2.15475 0.00002 0.00000 0.00113 0.00112 2.15587 A33 1.86439 -0.00002 0.00000 -0.00035 -0.00035 1.86404 A34 1.86187 0.00011 0.00000 0.00291 0.00291 1.86478 A35 1.54514 -0.00007 0.00000 -0.00077 -0.00077 1.54437 A36 1.90245 -0.00002 0.00000 -0.00011 -0.00011 1.90234 A37 2.21941 0.00003 0.00000 -0.00078 -0.00078 2.21862 A38 1.99484 -0.00001 0.00000 -0.00001 -0.00001 1.99483 A39 1.86421 -0.00001 0.00000 0.00026 0.00026 1.86447 A40 1.86174 0.00011 0.00000 0.00313 0.00312 1.86486 A41 1.54487 -0.00007 0.00000 0.00012 0.00012 1.54499 A42 1.90255 -0.00002 0.00000 -0.00041 -0.00042 1.90214 A43 2.21956 0.00003 0.00000 -0.00125 -0.00125 2.21831 A44 1.99494 -0.00001 0.00000 -0.00031 -0.00031 1.99463 A45 1.91990 0.00011 0.00000 0.00078 0.00079 1.92068 A46 1.91581 -0.00001 0.00000 0.00034 0.00034 1.91615 A47 1.91578 -0.00001 0.00000 0.00041 0.00041 1.91619 A48 1.91912 -0.00013 0.00000 -0.00116 -0.00116 1.91796 A49 1.91908 -0.00013 0.00000 -0.00106 -0.00106 1.91803 A50 1.87364 0.00017 0.00000 0.00067 0.00067 1.87431 A51 1.06127 -0.00005 0.00000 -0.00402 -0.00401 1.05725 A52 1.82260 0.00011 0.00000 0.00111 0.00111 1.82370 A53 1.82252 0.00011 0.00000 0.00111 0.00111 1.82363 A54 1.86547 -0.00006 0.00000 -0.00004 -0.00004 1.86544 A55 1.86546 -0.00006 0.00000 0.00001 0.00002 1.86548 D1 -0.00016 0.00000 0.00000 0.00040 0.00040 0.00024 D2 2.89914 0.00001 0.00000 0.00096 0.00096 2.90010 D3 -2.89932 -0.00001 0.00000 -0.00054 -0.00054 -2.89986 D4 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D5 0.59892 -0.00001 0.00000 0.00093 0.00093 0.59986 D6 -2.99627 0.00000 0.00000 -0.00045 -0.00045 -2.99672 D7 -1.13887 0.00002 0.00000 0.00016 0.00016 -1.13871 D8 -2.78641 0.00000 0.00000 0.00191 0.00191 -2.78449 D9 -0.09841 0.00001 0.00000 0.00053 0.00053 -0.09788 D10 1.75899 0.00003 0.00000 0.00114 0.00114 1.76012 D11 -0.59866 0.00001 0.00000 -0.00176 -0.00176 -0.60043 D12 2.99613 0.00000 0.00000 0.00091 0.00091 2.99704 D13 1.13898 -0.00002 0.00000 -0.00014 -0.00014 1.13884 D14 2.78653 0.00000 0.00000 -0.00235 -0.00235 2.78418 D15 0.09814 -0.00001 0.00000 0.00032 0.00032 0.09846 D16 -1.75901 -0.00003 0.00000 -0.00073 -0.00073 -1.75974 D17 0.56708 0.00000 0.00000 0.00178 0.00178 0.56886 D18 2.74843 -0.00001 0.00000 0.00105 0.00105 2.74948 D19 -1.53832 0.00002 0.00000 0.00170 0.00170 -1.53662 D20 -3.01190 0.00001 0.00000 -0.00071 -0.00071 -3.01260 D21 -0.83054 -0.00001 0.00000 -0.00143 -0.00144 -0.83198 D22 1.16589 0.00002 0.00000 -0.00079 -0.00079 1.16510 D23 -1.22288 -0.00005 0.00000 0.00036 0.00036 -1.22253 D24 0.95847 -0.00006 0.00000 -0.00037 -0.00038 0.95810 D25 2.95491 -0.00003 0.00000 0.00027 0.00027 2.95518 D26 -0.98639 0.00000 0.00000 -0.00004 -0.00004 -0.98642 D27 -3.01908 -0.00002 0.00000 -0.00121 -0.00121 -3.02028 D28 1.25769 0.00000 0.00000 -0.00127 -0.00127 1.25642 D29 1.13304 0.00002 0.00000 -0.00014 -0.00014 1.13290 D30 -0.89965 0.00000 0.00000 -0.00130 -0.00131 -0.90096 D31 -2.90607 0.00002 0.00000 -0.00137 -0.00137 -2.90744 D32 -3.11345 -0.00001 0.00000 -0.00030 -0.00030 -3.11375 D33 1.13705 -0.00003 0.00000 -0.00147 -0.00147 1.13558 D34 -0.86937 -0.00001 0.00000 -0.00153 -0.00153 -0.87091 D35 0.00007 0.00000 0.00000 -0.00050 -0.00050 -0.00043 D36 2.15945 -0.00001 0.00000 -0.00044 -0.00044 2.15901 D37 -2.08965 0.00001 0.00000 -0.00035 -0.00035 -2.09000 D38 -2.15932 0.00001 0.00000 -0.00055 -0.00055 -2.15987 D39 0.00006 0.00000 0.00000 -0.00049 -0.00049 -0.00043 D40 2.03414 0.00002 0.00000 -0.00040 -0.00040 2.03375 D41 2.08980 -0.00001 0.00000 -0.00072 -0.00072 2.08908 D42 -2.03400 -0.00002 0.00000 -0.00066 -0.00066 -2.03466 D43 0.00008 0.00000 0.00000 -0.00057 -0.00057 -0.00049 D44 -1.77946 0.00005 0.00000 0.00575 0.00575 -1.77371 D45 0.41223 0.00004 0.00000 0.00541 0.00541 0.41764 D46 2.48426 0.00004 0.00000 0.00554 0.00554 2.48979 D47 -0.56725 0.00000 0.00000 -0.00080 -0.00080 -0.56806 D48 3.01210 -0.00001 0.00000 0.00045 0.00045 3.01255 D49 1.22292 0.00005 0.00000 -0.00026 -0.00026 1.22266 D50 -2.74860 0.00001 0.00000 -0.00009 -0.00008 -2.74869 D51 0.83075 0.00000 0.00000 0.00116 0.00116 0.83192 D52 -0.95843 0.00006 0.00000 0.00045 0.00046 -0.95797 D53 1.53815 -0.00002 0.00000 -0.00071 -0.00071 1.53744 D54 -1.16568 -0.00003 0.00000 0.00054 0.00054 -1.16515 D55 -2.95487 0.00003 0.00000 -0.00017 -0.00017 -2.95503 D56 -0.41228 -0.00004 0.00000 -0.00469 -0.00469 -0.41697 D57 1.77941 -0.00005 0.00000 -0.00504 -0.00504 1.77436 D58 -2.48433 -0.00004 0.00000 -0.00476 -0.00476 -2.48909 D59 0.98625 0.00000 0.00000 0.00007 0.00007 0.98632 D60 3.01897 0.00002 0.00000 0.00119 0.00119 3.02016 D61 -1.25780 0.00000 0.00000 0.00126 0.00126 -1.25654 D62 -1.13314 -0.00002 0.00000 0.00011 0.00011 -1.13303 D63 0.89958 0.00000 0.00000 0.00123 0.00123 0.90081 D64 2.90599 -0.00002 0.00000 0.00130 0.00130 2.90729 D65 3.11337 0.00001 0.00000 0.00025 0.00025 3.11362 D66 -1.13710 0.00003 0.00000 0.00137 0.00137 -1.13572 D67 0.86931 0.00001 0.00000 0.00144 0.00144 0.87076 D68 -0.44624 -0.00004 0.00000 -0.00527 -0.00527 -0.45151 D69 1.27600 0.00002 0.00000 -0.00527 -0.00527 1.27073 D70 0.44626 0.00004 0.00000 0.00496 0.00496 0.45121 D71 -1.27611 -0.00002 0.00000 0.00496 0.00496 -1.27115 D72 0.00007 0.00000 0.00000 -0.00004 -0.00004 0.00003 D73 2.00544 0.00011 0.00000 0.00354 0.00354 2.00898 D74 -1.76710 0.00010 0.00000 0.00016 0.00016 -1.76694 D75 -2.00551 -0.00011 0.00000 -0.00320 -0.00320 -2.00870 D76 -0.00013 0.00000 0.00000 0.00038 0.00038 0.00025 D77 2.51051 -0.00001 0.00000 -0.00300 -0.00300 2.50751 D78 1.76768 -0.00010 0.00000 -0.00172 -0.00172 1.76595 D79 -2.51014 0.00001 0.00000 0.00185 0.00185 -2.50828 D80 0.00051 0.00000 0.00000 -0.00153 -0.00153 -0.00102 D81 -1.90754 -0.00008 0.00000 -0.00179 -0.00179 -1.90933 D82 0.09966 -0.00005 0.00000 -0.00074 -0.00074 0.09892 D83 2.69879 -0.00004 0.00000 -0.00231 -0.00231 2.69648 D84 1.90752 0.00008 0.00000 0.00186 0.00186 1.90938 D85 -0.09945 0.00005 0.00000 0.00013 0.00013 -0.09932 D86 -2.69915 0.00005 0.00000 0.00340 0.00341 -2.69574 D87 2.59176 0.00001 0.00000 0.00194 0.00194 2.59370 D88 -2.59174 -0.00001 0.00000 -0.00190 -0.00190 -2.59364 D89 -1.57951 -0.00001 0.00000 0.00212 0.00212 -1.57739 D90 -0.47983 -0.00003 0.00000 -0.00172 -0.00172 -0.48155 D91 0.47990 0.00003 0.00000 0.00161 0.00160 0.48150 D92 1.57959 0.00002 0.00000 -0.00224 -0.00224 1.57735 D93 -2.24085 -0.00002 0.00000 -0.00035 -0.00035 -2.24119 D94 1.92797 -0.00007 0.00000 -0.00079 -0.00080 1.92717 D95 -0.15936 0.00006 0.00000 0.00073 0.00073 -0.15863 D96 2.24079 0.00002 0.00000 0.00053 0.00053 2.24132 D97 -1.92807 0.00007 0.00000 0.00109 0.00110 -1.92698 D98 0.15928 -0.00006 0.00000 -0.00050 -0.00050 0.15878 Item Value Threshold Converged? Maximum Force 0.000323 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009771 0.001800 NO RMS Displacement 0.001865 0.001200 NO Predicted change in Energy=-2.797088D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.119107 -0.702403 -0.657645 2 6 0 -2.118482 0.705386 -0.656053 3 6 0 -1.175709 1.364766 0.117859 4 6 0 -0.728168 0.777508 1.440947 5 6 0 -0.728709 -0.780684 1.439134 6 6 0 -1.177221 -1.364511 0.114906 7 1 0 -2.685024 -1.241719 -1.414799 8 1 0 -2.683906 1.246935 -1.411972 9 1 0 -1.073598 2.445094 0.025353 10 1 0 0.255183 1.181414 1.705593 11 1 0 0.254482 -1.185901 1.702422 12 1 0 -1.075890 -2.444676 0.019718 13 1 0 -1.416571 1.139779 2.217083 14 1 0 -1.416995 -1.144269 2.214771 15 6 0 0.739958 -0.693613 -0.999685 16 6 0 0.740149 0.695577 -0.997880 17 6 0 2.430330 -0.001132 0.336042 18 1 0 3.507373 -0.001203 0.122510 19 1 0 2.261625 -0.002457 1.421661 20 8 0 1.822448 -1.148108 -0.250253 21 8 0 1.823107 1.147592 -0.247431 22 1 0 0.460016 -1.342605 -1.812677 23 1 0 0.461141 1.346502 -1.809680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407789 0.000000 3 C 2.400957 1.386558 0.000000 4 C 2.920435 2.517058 1.515166 0.000000 5 C 2.517105 2.920562 2.559011 1.558194 0.000000 6 C 1.386497 2.401004 2.729279 2.558961 1.515123 7 H 1.088305 2.165152 3.379474 4.007724 3.490653 8 H 2.165161 1.088298 2.151494 3.490618 4.007847 9 H 3.386195 2.140720 1.089079 2.214514 3.538838 10 H 3.843295 3.382050 2.145221 1.095517 2.211080 11 H 3.381954 3.843218 3.325987 2.211096 1.095530 12 H 2.140709 3.386229 3.812013 3.538824 2.214530 13 H 3.485865 2.989362 2.124941 1.098875 2.183240 14 H 2.989813 3.486393 3.278798 2.183235 1.098883 15 C 2.879465 3.200931 3.025823 3.205663 2.848228 16 C 3.200852 2.879013 2.315858 2.847902 3.205609 17 C 4.709201 4.709045 3.862227 3.435579 3.435701 18 H 5.723426 5.723257 4.878232 4.503829 4.503940 19 H 4.899413 4.899313 3.922303 3.089916 3.089990 20 O 3.987540 4.373905 3.929248 3.615771 3.081790 21 O 4.373992 3.987310 3.028778 3.081653 3.615870 22 H 2.897556 3.490086 3.705728 4.061124 3.507577 23 H 3.490397 2.897644 2.528837 3.507818 4.061460 6 7 8 9 10 6 C 0.000000 7 H 2.151406 0.000000 8 H 3.379513 2.488656 0.000000 9 H 3.812066 4.273561 2.468721 0.000000 10 H 3.326229 4.924759 4.285062 2.487118 0.000000 11 H 2.145199 4.284960 4.924659 4.214319 2.367317 12 H 1.089075 2.468655 4.273574 4.889774 4.214553 13 H 3.278400 4.524497 3.845472 2.573939 1.748748 14 H 2.124955 3.845930 4.525061 4.218412 2.909338 15 C 2.316892 3.493314 3.957089 3.767117 3.327050 16 C 3.026311 3.957114 3.492796 2.719834 2.789265 17 C 3.862916 5.547193 5.546948 4.284631 2.829372 18 H 4.878943 6.499845 6.499571 5.194142 3.805453 19 H 3.922812 5.835291 5.835129 4.366222 2.346907 20 O 3.029552 4.656419 5.233837 4.623218 3.421743 21 O 3.929874 5.234005 4.656092 3.185722 2.504762 22 H 2.529150 3.171713 4.092741 4.480736 4.334842 23 H 3.706461 4.093064 3.171657 2.632428 3.525169 11 12 13 14 15 11 H 0.000000 12 H 2.487146 0.000000 13 H 2.909653 4.218150 0.000000 14 H 1.748734 2.574037 2.284049 0.000000 15 C 2.789161 2.720792 4.284803 3.897212 0.000000 16 C 3.326780 3.767584 3.896761 4.284791 1.389191 17 C 2.829308 4.285388 4.431551 4.431512 2.262974 18 H 3.805382 5.194943 5.471225 5.471157 3.065508 19 H 2.346910 4.366793 3.932750 3.932557 2.942122 20 O 2.504573 3.186587 4.670484 4.070670 1.392839 21 O 3.421652 4.623845 4.070553 4.670474 2.264759 22 H 3.524588 2.632725 5.091441 4.447791 1.077272 23 H 4.334816 4.481315 4.447849 5.091909 2.212667 16 17 18 19 20 16 C 0.000000 17 C 2.263065 0.000000 18 H 3.065666 1.098006 0.000000 19 H 2.942163 1.098651 1.799912 0.000000 20 O 2.264838 1.424365 2.072032 2.073810 0.000000 21 O 1.392943 1.424334 2.072038 2.073832 2.295702 22 H 2.212815 3.209156 3.851064 3.937351 2.082119 23 H 1.077296 3.209041 3.850870 3.937385 3.241612 21 22 23 21 O 0.000000 22 H 3.241773 0.000000 23 H 2.082099 2.689109 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 -2.110347 -0.703394 -0.725982 2 6 0 -2.110054 0.704395 -0.725528 3 6 0 -1.193847 1.364619 0.078967 4 6 0 -0.790733 0.778542 1.416778 5 6 0 -0.790905 -0.779652 1.416231 6 6 0 -1.194720 -1.364660 0.078212 7 1 0 -2.650494 -1.243456 -1.501212 8 1 0 -2.649963 1.245200 -1.500397 9 1 0 -1.088910 2.444894 -0.010958 10 1 0 0.183128 1.182884 1.713863 11 1 0 0.183000 -1.184433 1.712618 12 1 0 -1.090047 -2.444879 -0.012641 13 1 0 -1.504804 1.141291 2.169136 14 1 0 -1.504700 -1.142758 2.168691 15 6 0 0.758564 -0.694241 -0.972126 16 6 0 0.758420 0.694950 -0.971460 17 6 0 2.403136 -0.000290 0.418868 18 1 0 3.486724 -0.000293 0.241512 19 1 0 2.198183 -0.000767 1.498233 20 8 0 1.815449 -1.147881 -0.186503 21 8 0 1.815559 1.147821 -0.185550 22 1 0 0.506123 -1.343959 -1.793500 23 1 0 0.506616 1.345149 -1.792680 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100681 1.0129570 0.9488527 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 650.5603304141 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\TS_exo_B3LYP_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000204 0.000347 0.000051 Ang= -0.05 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) = -500.488668673 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021431 -0.000051576 0.000000667 2 6 0.000045304 0.000054522 0.000009238 3 6 -0.000120221 -0.000013273 0.000026452 4 6 0.000006871 0.000003082 -0.000041476 5 6 0.000005750 -0.000001572 -0.000029936 6 6 -0.000088263 0.000007370 0.000020020 7 1 -0.000005226 -0.000003981 0.000008559 8 1 -0.000004460 0.000004841 0.000007531 9 1 0.000032648 -0.000006606 -0.000016424 10 1 -0.000000772 -0.000010022 0.000048951 11 1 -0.000005687 0.000010426 0.000045041 12 1 0.000024097 0.000005082 -0.000012035 13 1 -0.000012786 0.000000706 -0.000006193 14 1 -0.000011494 0.000000080 -0.000006588 15 6 0.000031658 0.000129087 -0.000027408 16 6 0.000076333 -0.000133378 -0.000041916 17 6 0.000095870 0.000001994 -0.000003476 18 1 -0.000003185 0.000001592 -0.000014851 19 1 -0.000017023 0.000000598 0.000010512 20 8 -0.000008962 -0.000069482 -0.000022427 21 8 -0.000015511 0.000070910 -0.000017844 22 1 -0.000017919 -0.000018008 0.000027116 23 1 -0.000028455 0.000017608 0.000036488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133378 RMS 0.000039994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049996 RMS 0.000013025 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04020 0.00056 0.00105 0.00209 0.00371 Eigenvalues --- 0.00462 0.01368 0.01439 0.01478 0.01492 Eigenvalues --- 0.01812 0.01977 0.02290 0.02358 0.02509 Eigenvalues --- 0.02906 0.03107 0.03310 0.03319 0.03726 Eigenvalues --- 0.04104 0.04285 0.04725 0.05001 0.05274 Eigenvalues --- 0.05287 0.05447 0.05480 0.06162 0.06462 Eigenvalues --- 0.08225 0.08321 0.08874 0.09331 0.11184 Eigenvalues --- 0.11770 0.12149 0.12713 0.15477 0.16192 Eigenvalues --- 0.16905 0.18891 0.23026 0.23904 0.25515 Eigenvalues --- 0.26022 0.27566 0.28224 0.29800 0.30384 Eigenvalues --- 0.30980 0.32063 0.33288 0.33982 0.35163 Eigenvalues --- 0.35185 0.36041 0.36146 0.38803 0.38925 Eigenvalues --- 0.40702 0.40975 0.43194 Eigenvectors required to have negative eigenvalues: R16 R8 D79 D77 D83 1 -0.57040 -0.56290 0.17117 -0.16728 -0.14785 D86 R19 D78 D74 D5 1 0.14425 0.13201 0.12035 -0.11514 0.10591 RFO step: Lambda0=2.264474119D-07 Lambda=-1.16875157D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00145620 RMS(Int)= 0.00000248 Iteration 2 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66034 0.00003 0.00000 -0.00005 -0.00005 2.66028 R2 2.62010 -0.00003 0.00000 0.00047 0.00047 2.62057 R3 2.05660 0.00000 0.00000 -0.00003 -0.00003 2.05656 R4 2.62021 -0.00005 0.00000 -0.00013 -0.00013 2.62008 R5 2.05659 0.00000 0.00000 0.00002 0.00002 2.05661 R6 2.86325 -0.00001 0.00000 -0.00027 -0.00027 2.86297 R7 2.05806 0.00000 0.00000 -0.00003 -0.00003 2.05803 R8 4.37634 0.00005 0.00000 0.00330 0.00330 4.37964 R9 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R10 2.07023 0.00002 0.00000 0.00009 0.00009 2.07031 R11 2.07657 0.00000 0.00000 0.00007 0.00007 2.07664 R12 2.86317 -0.00001 0.00000 0.00016 0.00016 2.86333 R13 2.07025 0.00002 0.00000 -0.00003 -0.00003 2.07022 R14 2.07659 0.00000 0.00000 -0.00002 -0.00002 2.07657 R15 2.05805 0.00000 0.00000 0.00000 0.00000 2.05806 R16 4.37829 0.00004 0.00000 -0.00644 -0.00645 4.37185 R17 4.43501 0.00001 0.00000 0.00978 0.00979 4.44480 R18 4.43502 0.00002 0.00000 0.01001 0.01001 4.44503 R19 2.62519 -0.00005 0.00000 0.00003 0.00003 2.62522 R20 2.63208 0.00002 0.00000 0.00057 0.00057 2.63265 R21 2.03575 -0.00001 0.00000 0.00010 0.00010 2.03585 R22 2.63228 0.00002 0.00000 -0.00048 -0.00047 2.63181 R23 2.03579 -0.00001 0.00000 -0.00014 -0.00014 2.03565 R24 2.07493 0.00000 0.00000 0.00001 0.00001 2.07494 R25 2.07615 0.00005 0.00000 -0.00001 -0.00001 2.07614 R26 2.69166 0.00004 0.00000 0.00017 0.00017 2.69183 R27 2.69160 0.00003 0.00000 0.00050 0.00050 2.69210 A1 2.06759 -0.00001 0.00000 -0.00047 -0.00047 2.06712 A2 2.09044 0.00001 0.00000 0.00014 0.00014 2.09058 A3 2.09931 0.00000 0.00000 0.00020 0.00020 2.09952 A4 2.06745 0.00000 0.00000 0.00025 0.00025 2.06770 A5 2.09047 0.00000 0.00000 0.00003 0.00002 2.09049 A6 2.09938 0.00000 0.00000 -0.00012 -0.00012 2.09926 A7 2.09892 0.00001 0.00000 0.00017 0.00017 2.09909 A8 2.08068 0.00000 0.00000 0.00033 0.00033 2.08100 A9 1.72761 0.00000 0.00000 -0.00104 -0.00104 1.72657 A10 2.01634 0.00000 0.00000 0.00026 0.00026 2.01660 A11 1.63519 0.00000 0.00000 -0.00016 -0.00016 1.63503 A12 1.73975 -0.00001 0.00000 -0.00051 -0.00051 1.73924 A13 1.96760 0.00000 0.00000 -0.00012 -0.00012 1.96748 A14 1.91047 0.00001 0.00000 0.00065 0.00066 1.91113 A15 1.87963 -0.00001 0.00000 -0.00009 -0.00009 1.87954 A16 1.94903 -0.00001 0.00000 -0.00013 -0.00013 1.94890 A17 1.90739 0.00000 0.00000 -0.00013 -0.00013 1.90726 A18 1.84435 0.00000 0.00000 -0.00020 -0.00020 1.84415 A19 1.96758 0.00000 0.00000 0.00001 0.00001 1.96758 A20 1.94904 -0.00001 0.00000 -0.00019 -0.00020 1.94885 A21 1.90738 0.00000 0.00000 -0.00007 -0.00007 1.90731 A22 1.91048 0.00001 0.00000 0.00065 0.00066 1.91114 A23 1.87969 -0.00001 0.00000 -0.00045 -0.00045 1.87924 A24 1.84430 0.00000 0.00000 0.00004 0.00004 1.84434 A25 2.09911 0.00000 0.00000 -0.00085 -0.00085 2.09826 A26 2.08075 0.00000 0.00000 -0.00004 -0.00004 2.08071 A27 1.72723 0.00000 0.00000 0.00090 0.00090 1.72813 A28 2.01643 0.00000 0.00000 -0.00020 -0.00020 2.01622 A29 1.63477 0.00000 0.00000 0.00199 0.00199 1.63676 A30 1.73976 -0.00001 0.00000 -0.00043 -0.00043 1.73933 A31 2.15579 0.00001 0.00000 0.00045 0.00045 2.15624 A32 2.15587 0.00001 0.00000 -0.00011 -0.00012 2.15576 A33 1.86404 0.00000 0.00000 0.00115 0.00115 1.86518 A34 1.86478 0.00000 0.00000 0.00097 0.00097 1.86575 A35 1.54437 -0.00002 0.00000 0.00109 0.00110 1.54547 A36 1.90234 0.00001 0.00000 -0.00042 -0.00042 1.90192 A37 2.21862 0.00001 0.00000 -0.00085 -0.00086 2.21777 A38 1.99483 -0.00002 0.00000 -0.00070 -0.00070 1.99413 A39 1.86447 0.00000 0.00000 -0.00103 -0.00103 1.86344 A40 1.86486 0.00000 0.00000 0.00045 0.00045 1.86531 A41 1.54499 -0.00002 0.00000 -0.00213 -0.00213 1.54286 A42 1.90214 0.00002 0.00000 0.00063 0.00063 1.90277 A43 2.21831 0.00001 0.00000 0.00078 0.00078 2.21909 A44 1.99463 -0.00002 0.00000 0.00034 0.00034 1.99497 A45 1.92068 0.00002 0.00000 0.00020 0.00020 1.92088 A46 1.91615 0.00000 0.00000 0.00011 0.00011 1.91626 A47 1.91619 0.00000 0.00000 -0.00014 -0.00014 1.91605 A48 1.91796 -0.00001 0.00000 0.00007 0.00007 1.91803 A49 1.91803 -0.00001 0.00000 -0.00027 -0.00027 1.91776 A50 1.87431 0.00000 0.00000 0.00003 0.00003 1.87434 A51 1.05725 -0.00001 0.00000 -0.00278 -0.00278 1.05448 A52 1.82370 0.00001 0.00000 -0.00070 -0.00070 1.82300 A53 1.82363 0.00001 0.00000 -0.00020 -0.00020 1.82343 A54 1.86544 -0.00001 0.00000 0.00012 0.00012 1.86556 A55 1.86548 -0.00002 0.00000 -0.00007 -0.00007 1.86540 D1 0.00024 0.00000 0.00000 -0.00131 -0.00131 -0.00106 D2 2.90010 0.00000 0.00000 -0.00060 -0.00060 2.89950 D3 -2.89986 0.00000 0.00000 -0.00072 -0.00072 -2.90058 D4 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D5 0.59986 0.00000 0.00000 0.00243 0.00243 0.60229 D6 -2.99672 0.00001 0.00000 -0.00031 -0.00031 -2.99703 D7 -1.13871 0.00000 0.00000 -0.00027 -0.00027 -1.13898 D8 -2.78449 0.00000 0.00000 0.00183 0.00183 -2.78266 D9 -0.09788 0.00001 0.00000 -0.00091 -0.00091 -0.09879 D10 1.76012 0.00000 0.00000 -0.00087 -0.00087 1.75925 D11 -0.60043 0.00000 0.00000 0.00057 0.00057 -0.59986 D12 2.99704 -0.00001 0.00000 -0.00138 -0.00138 2.99567 D13 1.13884 0.00000 0.00000 -0.00022 -0.00022 1.13862 D14 2.78418 0.00000 0.00000 -0.00016 -0.00016 2.78401 D15 0.09846 -0.00001 0.00000 -0.00211 -0.00211 0.09635 D16 -1.75974 0.00000 0.00000 -0.00095 -0.00095 -1.76070 D17 0.56886 0.00000 0.00000 -0.00120 -0.00119 0.56767 D18 2.74948 0.00000 0.00000 -0.00095 -0.00095 2.74853 D19 -1.53662 0.00000 0.00000 -0.00090 -0.00090 -1.53752 D20 -3.01260 0.00001 0.00000 0.00070 0.00070 -3.01190 D21 -0.83198 0.00001 0.00000 0.00094 0.00094 -0.83104 D22 1.16510 0.00001 0.00000 0.00100 0.00100 1.16610 D23 -1.22253 0.00000 0.00000 0.00009 0.00009 -1.22244 D24 0.95810 0.00000 0.00000 0.00033 0.00033 0.95843 D25 2.95518 0.00000 0.00000 0.00039 0.00039 2.95556 D26 -0.98642 0.00000 0.00000 0.00010 0.00010 -0.98632 D27 -3.02028 -0.00002 0.00000 -0.00034 -0.00034 -3.02062 D28 1.25642 0.00000 0.00000 -0.00006 -0.00006 1.25636 D29 1.13290 0.00000 0.00000 0.00006 0.00006 1.13296 D30 -0.90096 -0.00002 0.00000 -0.00038 -0.00038 -0.90134 D31 -2.90744 0.00001 0.00000 -0.00010 -0.00010 -2.90754 D32 -3.11375 0.00000 0.00000 0.00022 0.00022 -3.11353 D33 1.13558 -0.00002 0.00000 -0.00022 -0.00022 1.13535 D34 -0.87091 0.00001 0.00000 0.00005 0.00005 -0.87085 D35 -0.00043 0.00000 0.00000 0.00225 0.00225 0.00181 D36 2.15901 0.00001 0.00000 0.00297 0.00297 2.16198 D37 -2.09000 0.00001 0.00000 0.00285 0.00285 -2.08715 D38 -2.15987 -0.00001 0.00000 0.00157 0.00157 -2.15830 D39 -0.00043 0.00000 0.00000 0.00229 0.00229 0.00186 D40 2.03375 0.00000 0.00000 0.00218 0.00218 2.03592 D41 2.08908 -0.00001 0.00000 0.00197 0.00197 2.09105 D42 -2.03466 0.00000 0.00000 0.00269 0.00269 -2.03197 D43 -0.00049 0.00000 0.00000 0.00258 0.00258 0.00209 D44 -1.77371 0.00001 0.00000 0.00181 0.00181 -1.77190 D45 0.41764 0.00001 0.00000 0.00205 0.00205 0.41969 D46 2.48979 0.00001 0.00000 0.00170 0.00170 2.49149 D47 -0.56806 0.00000 0.00000 -0.00298 -0.00298 -0.57104 D48 3.01255 -0.00001 0.00000 -0.00038 -0.00038 3.01216 D49 1.22266 0.00000 0.00000 -0.00087 -0.00087 1.22179 D50 -2.74869 0.00000 0.00000 -0.00323 -0.00323 -2.75191 D51 0.83192 -0.00001 0.00000 -0.00063 -0.00063 0.83129 D52 -0.95797 0.00000 0.00000 -0.00112 -0.00111 -0.95909 D53 1.53744 0.00000 0.00000 -0.00337 -0.00337 1.53407 D54 -1.16515 -0.00001 0.00000 -0.00077 -0.00077 -1.16592 D55 -2.95503 0.00000 0.00000 -0.00125 -0.00125 -2.95629 D56 -0.41697 -0.00001 0.00000 -0.00555 -0.00555 -0.42253 D57 1.77436 -0.00001 0.00000 -0.00520 -0.00520 1.76916 D58 -2.48909 -0.00001 0.00000 -0.00539 -0.00539 -2.49448 D59 0.98632 0.00000 0.00000 0.00037 0.00037 0.98669 D60 3.02016 0.00002 0.00000 0.00091 0.00092 3.02108 D61 -1.25654 0.00000 0.00000 0.00064 0.00064 -1.25590 D62 -1.13303 0.00000 0.00000 0.00064 0.00064 -1.13240 D63 0.90081 0.00002 0.00000 0.00118 0.00119 0.90199 D64 2.90729 0.00000 0.00000 0.00091 0.00091 2.90820 D65 3.11362 0.00000 0.00000 0.00047 0.00047 3.11409 D66 -1.13572 0.00002 0.00000 0.00102 0.00102 -1.13471 D67 0.87076 -0.00001 0.00000 0.00074 0.00074 0.87150 D68 -0.45151 -0.00001 0.00000 -0.00302 -0.00302 -0.45453 D69 1.27073 -0.00001 0.00000 -0.00336 -0.00336 1.26737 D70 0.45121 0.00001 0.00000 0.00457 0.00457 0.45578 D71 -1.27115 0.00001 0.00000 0.00577 0.00577 -1.26538 D72 0.00003 0.00000 0.00000 -0.00013 -0.00013 -0.00010 D73 2.00898 0.00000 0.00000 0.00017 0.00017 2.00915 D74 -1.76694 0.00002 0.00000 0.00322 0.00322 -1.76372 D75 -2.00870 -0.00001 0.00000 -0.00165 -0.00164 -2.01035 D76 0.00025 0.00000 0.00000 -0.00135 -0.00135 -0.00110 D77 2.50751 0.00002 0.00000 0.00170 0.00170 2.50922 D78 1.76595 -0.00002 0.00000 0.00190 0.00190 1.76785 D79 -2.50828 -0.00001 0.00000 0.00220 0.00219 -2.50609 D80 -0.00102 0.00001 0.00000 0.00524 0.00524 0.00422 D81 -1.90933 -0.00001 0.00000 -0.00150 -0.00150 -1.91083 D82 0.09892 0.00000 0.00000 0.00014 0.00013 0.09906 D83 2.69648 0.00002 0.00000 -0.00299 -0.00299 2.69349 D84 1.90938 0.00001 0.00000 0.00136 0.00136 1.91074 D85 -0.09932 0.00000 0.00000 0.00202 0.00202 -0.09730 D86 -2.69574 -0.00002 0.00000 -0.00076 -0.00076 -2.69650 D87 2.59370 0.00000 0.00000 0.00130 0.00130 2.59500 D88 -2.59364 0.00000 0.00000 -0.00174 -0.00174 -2.59538 D89 -1.57739 0.00001 0.00000 0.00161 0.00161 -1.57578 D90 -0.48155 0.00001 0.00000 -0.00143 -0.00143 -0.48298 D91 0.48150 -0.00001 0.00000 0.00153 0.00152 0.48303 D92 1.57735 -0.00001 0.00000 -0.00152 -0.00152 1.57583 D93 -2.24119 0.00000 0.00000 0.00120 0.00120 -2.24000 D94 1.92717 -0.00002 0.00000 0.00084 0.00084 1.92801 D95 -0.15863 0.00000 0.00000 0.00111 0.00111 -0.15752 D96 2.24132 -0.00001 0.00000 -0.00186 -0.00186 2.23946 D97 -1.92698 0.00002 0.00000 -0.00188 -0.00188 -1.92885 D98 0.15878 -0.00001 0.00000 -0.00193 -0.00193 0.15685 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.007694 0.001800 NO RMS Displacement 0.001456 0.001200 NO Predicted change in Energy=-4.711504D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118348 -0.702501 -0.658113 2 6 0 -2.118371 0.705259 -0.656157 3 6 0 -1.176772 1.365145 0.118625 4 6 0 -0.729371 0.777939 1.441618 5 6 0 -0.729956 -0.780217 1.439624 6 6 0 -1.175431 -1.363917 0.114219 7 1 0 -2.683828 -1.242003 -1.415435 8 1 0 -2.683901 1.246772 -1.412041 9 1 0 -1.074135 2.445363 0.025620 10 1 0 0.253884 1.181666 1.707079 11 1 0 0.252479 -1.185289 1.705875 12 1 0 -1.073480 -2.444042 0.019218 13 1 0 -1.418090 1.140013 2.217615 14 1 0 -1.420535 -1.143795 2.213211 15 6 0 0.739036 -0.694066 -0.998576 16 6 0 0.740662 0.695141 -0.997546 17 6 0 2.432094 -0.001822 0.334577 18 1 0 3.508642 -0.002045 0.118546 19 1 0 2.265696 -0.002740 1.420548 20 8 0 1.822533 -1.148801 -0.250184 21 8 0 1.823730 1.147206 -0.247752 22 1 0 0.459934 -1.342518 -1.812355 23 1 0 0.459955 1.346523 -1.808293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407761 0.000000 3 C 2.401051 1.386487 0.000000 4 C 2.920586 2.516994 1.515021 0.000000 5 C 2.516778 2.920040 2.558761 1.558157 0.000000 6 C 1.386744 2.400855 2.729066 2.559004 1.515207 7 H 1.088287 2.165196 3.379613 4.007845 3.490305 8 H 2.165162 1.088311 2.151369 3.490467 4.007316 9 H 3.386284 2.140844 1.089062 2.214546 3.538676 10 H 3.843397 3.382224 2.145606 1.095562 2.210985 11 H 3.382653 3.843735 3.326685 2.210910 1.095514 12 H 2.140909 3.386152 3.811884 3.538756 2.214470 13 H 3.486406 2.989644 2.124777 1.098910 2.183135 14 H 2.987672 3.484142 3.277421 2.183146 1.098875 15 C 2.877608 3.200021 3.026352 3.205864 2.847837 16 C 3.200399 2.879360 2.317605 2.849100 3.206118 17 C 4.709873 4.710440 3.865119 3.439249 3.438835 18 H 5.723360 5.723960 4.880810 4.507732 4.507384 19 H 4.902075 4.902449 3.926410 3.095211 3.094958 20 O 3.986995 4.374137 3.930874 3.617559 3.083262 21 O 4.373761 3.987765 3.030634 3.083611 3.617113 22 H 2.896452 3.489676 3.706606 4.061911 3.508189 23 H 3.488418 2.895928 2.528287 3.507093 4.060526 6 7 8 9 10 6 C 0.000000 7 H 2.151736 0.000000 8 H 3.379445 2.488778 0.000000 9 H 3.811657 4.273689 2.468772 0.000000 10 H 3.325679 4.924878 4.285292 2.487543 0.000000 11 H 2.145741 4.285755 4.925307 4.214830 2.366956 12 H 1.089077 2.469079 4.273648 4.889409 4.213850 13 H 3.279150 4.524947 3.845527 2.574313 1.748679 14 H 2.124687 3.843517 4.522538 4.217535 2.909918 15 C 2.313481 3.491419 3.956552 3.767304 3.327809 16 C 3.024426 3.956550 3.493384 2.720961 2.790817 17 C 3.862395 5.547364 5.548249 4.286935 2.833550 18 H 4.878038 6.499022 6.499987 5.196180 3.810257 19 H 3.924366 5.837497 5.838095 4.369612 2.352086 20 O 3.027681 4.655511 5.234178 4.624367 3.423831 21 O 3.928323 5.233534 4.656632 3.187094 2.507383 22 H 2.527165 3.170314 4.092478 4.481023 4.335941 23 H 3.703650 4.091232 3.170299 2.631372 3.525264 11 12 13 14 15 11 H 0.000000 12 H 2.487456 0.000000 13 H 2.908558 4.218667 0.000000 14 H 1.748740 2.573848 2.283814 0.000000 15 C 2.791432 2.717266 4.284965 3.896355 0.000000 16 C 3.329088 3.765553 3.898125 4.285023 1.389209 17 C 2.834038 4.284033 4.435486 4.435778 2.263392 18 H 3.810810 5.193174 5.475680 5.476130 3.065546 19 H 2.352206 4.367354 3.938462 3.939369 2.942921 20 O 2.508499 3.183884 4.672295 4.072571 1.393140 21 O 3.424327 4.621921 4.072773 4.672288 2.265078 22 H 3.527847 2.630470 5.092209 4.447566 1.077323 23 H 4.336184 4.478795 4.447205 5.090228 2.213037 16 17 18 19 20 16 C 0.000000 17 C 2.263019 0.000000 18 H 3.064873 1.098009 0.000000 19 H 2.942779 1.098646 1.800034 0.000000 20 O 2.264756 1.424455 2.072191 2.073933 0.000000 21 O 1.392692 1.424598 2.072168 2.073869 2.296008 22 H 2.212414 3.208769 3.849658 3.937949 2.081965 23 H 1.077221 3.209246 3.850433 3.937845 3.242061 21 22 23 21 O 0.000000 22 H 3.241396 0.000000 23 H 2.082042 2.689044 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 -2.109011 -0.705883 -0.725934 2 6 0 -2.110109 0.701876 -0.727818 3 6 0 -1.195766 1.364613 0.076609 4 6 0 -0.793012 0.781343 1.415591 5 6 0 -0.792412 -0.776812 1.417826 6 6 0 -1.192320 -1.364449 0.079690 7 1 0 -2.648129 -1.247885 -1.500501 8 1 0 -2.650100 1.240889 -1.503895 9 1 0 -1.090812 2.444659 -0.015811 10 1 0 0.180398 1.186581 1.713100 11 1 0 0.180732 -1.180369 1.718301 12 1 0 -1.086436 -2.444744 -0.008859 13 1 0 -1.507878 1.144954 2.166827 14 1 0 -1.508536 -1.138859 2.168568 15 6 0 0.758259 -0.696057 -0.969448 16 6 0 0.758852 0.693149 -0.972151 17 6 0 2.404694 0.001153 0.418389 18 1 0 3.487941 0.001217 0.238945 19 1 0 2.201609 0.003032 1.498100 20 8 0 1.816111 -1.147893 -0.183553 21 8 0 1.815579 1.148112 -0.187340 22 1 0 0.507345 -1.346929 -1.790443 23 1 0 0.505301 1.342112 -1.793712 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100657 1.0126493 0.9485822 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 650.5164399689 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\TS_exo_B3LYP_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000971 0.000200 -0.000227 Ang= 0.12 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) = -500.488668732 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053152 0.000002126 0.000008950 2 6 -0.000055387 -0.000018694 -0.000017958 3 6 0.000073661 0.000009101 -0.000014861 4 6 -0.000007811 0.000000593 0.000032947 5 6 -0.000004753 -0.000010258 -0.000009773 6 6 -0.000058262 0.000025556 0.000018984 7 1 0.000002421 -0.000001067 -0.000003434 8 1 -0.000002136 -0.000002628 0.000001625 9 1 -0.000019509 0.000003449 0.000005932 10 1 0.000001899 0.000004984 -0.000018163 11 1 0.000021211 -0.000007973 -0.000005438 12 1 0.000016992 0.000003370 -0.000016189 13 1 0.000004923 -0.000003668 -0.000000749 14 1 0.000002029 0.000000921 0.000003281 15 6 0.000097842 -0.000017861 -0.000020264 16 6 -0.000095085 0.000032452 0.000043686 17 6 -0.000044149 -0.000007068 -0.000038699 18 1 -0.000000703 -0.000007180 -0.000004648 19 1 -0.000014497 0.000000174 0.000002649 20 8 -0.000007415 0.000048409 0.000023490 21 8 0.000032935 -0.000054872 0.000007898 22 1 -0.000021808 -0.000004003 0.000020761 23 1 0.000024450 0.000004137 -0.000020027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097842 RMS 0.000028304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049607 RMS 0.000008987 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 --- -0.03914 0.00071 0.00121 0.00214 0.00373 Eigenvalues --- 0.00509 0.01368 0.01410 0.01473 0.01492 Eigenvalues --- 0.01795 0.01980 0.02293 0.02353 0.02514 Eigenvalues --- 0.02901 0.03109 0.03312 0.03324 0.03727 Eigenvalues --- 0.04110 0.04285 0.04725 0.04996 0.05274 Eigenvalues --- 0.05287 0.05447 0.05466 0.06153 0.06462 Eigenvalues --- 0.08225 0.08329 0.08875 0.09338 0.11184 Eigenvalues --- 0.11770 0.12151 0.12715 0.15480 0.16200 Eigenvalues --- 0.16906 0.18890 0.23009 0.23907 0.25520 Eigenvalues --- 0.26021 0.27565 0.28226 0.29802 0.30384 Eigenvalues --- 0.30980 0.32064 0.33288 0.33981 0.35163 Eigenvalues --- 0.35185 0.36042 0.36146 0.38804 0.38925 Eigenvalues --- 0.40710 0.40974 0.43196 Eigenvectors required to have negative eigenvalues: R16 R8 D79 D77 D83 1 -0.57065 -0.55938 0.17404 -0.16905 -0.15051 D86 R19 D78 D74 D5 1 0.14576 0.13140 0.11930 -0.11305 0.10725 RFO step: Lambda0=6.393374448D-09 Lambda=-6.96077339D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00081703 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66028 -0.00001 0.00000 -0.00001 -0.00001 2.66027 R2 2.62057 -0.00003 0.00000 -0.00040 -0.00040 2.62017 R3 2.05656 0.00000 0.00000 0.00004 0.00004 2.05660 R4 2.62008 0.00004 0.00000 0.00040 0.00040 2.62048 R5 2.05661 0.00000 0.00000 -0.00004 -0.00004 2.05657 R6 2.86297 0.00001 0.00000 0.00028 0.00028 2.86325 R7 2.05803 0.00000 0.00000 0.00003 0.00003 2.05805 R8 4.37964 -0.00002 0.00000 -0.00608 -0.00608 4.37356 R9 2.94449 0.00000 0.00000 0.00003 0.00003 2.94452 R10 2.07031 0.00000 0.00000 -0.00006 -0.00006 2.07025 R11 2.07664 0.00000 0.00000 -0.00006 -0.00006 2.07658 R12 2.86333 -0.00001 0.00000 -0.00028 -0.00028 2.86304 R13 2.07022 0.00001 0.00000 0.00009 0.00009 2.07032 R14 2.07657 0.00000 0.00000 0.00005 0.00005 2.07662 R15 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05803 R16 4.37185 0.00000 0.00000 0.00598 0.00598 4.37783 R17 4.44480 0.00000 0.00000 0.00100 0.00100 4.44580 R18 4.44503 -0.00001 0.00000 0.00116 0.00116 4.44619 R19 2.62522 0.00000 0.00000 0.00000 0.00000 2.62523 R20 2.63265 -0.00003 0.00000 -0.00071 -0.00071 2.63195 R21 2.03585 -0.00001 0.00000 -0.00016 -0.00016 2.03568 R22 2.63181 -0.00001 0.00000 0.00066 0.00066 2.63246 R23 2.03565 0.00001 0.00000 0.00015 0.00015 2.03581 R24 2.07494 0.00000 0.00000 0.00002 0.00002 2.07496 R25 2.07614 0.00000 0.00000 0.00000 0.00000 2.07614 R26 2.69183 -0.00005 0.00000 0.00012 0.00012 2.69195 R27 2.69210 -0.00004 0.00000 -0.00030 -0.00030 2.69180 A1 2.06712 0.00002 0.00000 0.00045 0.00045 2.06757 A2 2.09058 -0.00001 0.00000 -0.00007 -0.00007 2.09051 A3 2.09952 -0.00001 0.00000 -0.00020 -0.00020 2.09932 A4 2.06770 -0.00002 0.00000 -0.00047 -0.00047 2.06723 A5 2.09049 0.00001 0.00000 0.00008 0.00008 2.09057 A6 2.09926 0.00001 0.00000 0.00020 0.00020 2.09946 A7 2.09909 0.00000 0.00000 -0.00059 -0.00059 2.09850 A8 2.08100 0.00000 0.00000 -0.00026 -0.00026 2.08074 A9 1.72657 0.00000 0.00000 0.00119 0.00119 1.72777 A10 2.01660 0.00000 0.00000 -0.00028 -0.00028 2.01633 A11 1.63503 0.00000 0.00000 0.00129 0.00129 1.63632 A12 1.73924 0.00001 0.00000 0.00006 0.00006 1.73930 A13 1.96748 0.00000 0.00000 0.00005 0.00005 1.96753 A14 1.91113 -0.00001 0.00000 -0.00002 -0.00002 1.91110 A15 1.87954 0.00000 0.00000 -0.00019 -0.00019 1.87936 A16 1.94890 0.00000 0.00000 -0.00002 -0.00002 1.94888 A17 1.90726 0.00000 0.00000 0.00003 0.00003 1.90729 A18 1.84415 0.00000 0.00000 0.00014 0.00014 1.84429 A19 1.96758 0.00000 0.00000 -0.00008 -0.00008 1.96750 A20 1.94885 0.00000 0.00000 0.00005 0.00005 1.94889 A21 1.90731 0.00000 0.00000 -0.00006 -0.00006 1.90725 A22 1.91114 0.00000 0.00000 0.00006 0.00006 1.91119 A23 1.87924 0.00000 0.00000 0.00020 0.00020 1.87944 A24 1.84434 0.00000 0.00000 -0.00015 -0.00015 1.84419 A25 2.09826 0.00001 0.00000 0.00066 0.00065 2.09892 A26 2.08071 0.00000 0.00000 0.00023 0.00023 2.08095 A27 1.72813 0.00000 0.00000 -0.00126 -0.00126 1.72688 A28 2.01622 0.00000 0.00000 0.00033 0.00033 2.01655 A29 1.63676 0.00000 0.00000 -0.00123 -0.00123 1.63553 A30 1.73933 -0.00001 0.00000 -0.00024 -0.00024 1.73909 A31 2.15624 -0.00001 0.00000 -0.00018 -0.00018 2.15605 A32 2.15576 0.00000 0.00000 0.00029 0.00029 2.15605 A33 1.86518 -0.00001 0.00000 -0.00139 -0.00139 1.86379 A34 1.86575 0.00000 0.00000 -0.00037 -0.00037 1.86538 A35 1.54547 -0.00001 0.00000 -0.00216 -0.00216 1.54331 A36 1.90192 0.00000 0.00000 0.00068 0.00068 1.90260 A37 2.21777 0.00000 0.00000 0.00112 0.00112 2.21888 A38 1.99413 0.00000 0.00000 0.00067 0.00067 1.99480 A39 1.86344 0.00001 0.00000 0.00138 0.00138 1.86482 A40 1.86531 0.00001 0.00000 0.00040 0.00040 1.86572 A41 1.54286 0.00000 0.00000 0.00198 0.00199 1.54485 A42 1.90277 -0.00002 0.00000 -0.00071 -0.00072 1.90205 A43 2.21909 0.00000 0.00000 -0.00096 -0.00096 2.21812 A44 1.99497 0.00001 0.00000 -0.00068 -0.00068 1.99429 A45 1.92088 0.00000 0.00000 0.00000 0.00000 1.92088 A46 1.91626 -0.00001 0.00000 -0.00017 -0.00017 1.91609 A47 1.91605 0.00000 0.00000 0.00016 0.00016 1.91621 A48 1.91803 0.00000 0.00000 -0.00023 -0.00023 1.91780 A49 1.91776 0.00000 0.00000 0.00021 0.00021 1.91797 A50 1.87434 0.00001 0.00000 0.00003 0.00003 1.87437 A51 1.05448 0.00001 0.00000 -0.00026 -0.00026 1.05422 A52 1.82300 0.00000 0.00000 0.00000 0.00000 1.82300 A53 1.82343 0.00000 0.00000 -0.00045 -0.00045 1.82298 A54 1.86556 0.00000 0.00000 -0.00010 -0.00010 1.86547 A55 1.86540 0.00001 0.00000 0.00017 0.00017 1.86557 D1 -0.00106 0.00001 0.00000 0.00174 0.00174 0.00068 D2 2.89950 0.00001 0.00000 0.00089 0.00089 2.90039 D3 -2.90058 0.00001 0.00000 0.00092 0.00092 -2.89966 D4 -0.00001 0.00000 0.00000 0.00007 0.00007 0.00005 D5 0.60229 -0.00001 0.00000 -0.00190 -0.00190 0.60039 D6 -2.99703 0.00000 0.00000 0.00117 0.00116 -2.99586 D7 -1.13898 -0.00001 0.00000 0.00017 0.00017 -1.13882 D8 -2.78266 0.00000 0.00000 -0.00105 -0.00105 -2.78371 D9 -0.09879 0.00001 0.00000 0.00201 0.00201 -0.09678 D10 1.75925 0.00000 0.00000 0.00102 0.00102 1.76027 D11 -0.59986 0.00000 0.00000 -0.00189 -0.00189 -0.60175 D12 2.99567 0.00000 0.00000 0.00097 0.00097 2.99664 D13 1.13862 -0.00001 0.00000 0.00023 0.00023 1.13885 D14 2.78401 0.00000 0.00000 -0.00102 -0.00102 2.78300 D15 0.09635 0.00001 0.00000 0.00184 0.00184 0.09819 D16 -1.76070 0.00000 0.00000 0.00110 0.00110 -1.75959 D17 0.56767 0.00000 0.00000 0.00243 0.00243 0.57010 D18 2.74853 0.00000 0.00000 0.00243 0.00243 2.75096 D19 -1.53752 0.00000 0.00000 0.00249 0.00249 -1.53503 D20 -3.01190 -0.00001 0.00000 -0.00032 -0.00032 -3.01222 D21 -0.83104 -0.00001 0.00000 -0.00032 -0.00032 -0.83136 D22 1.16610 -0.00001 0.00000 -0.00026 -0.00026 1.16583 D23 -1.22244 0.00000 0.00000 0.00035 0.00035 -1.22208 D24 0.95843 0.00000 0.00000 0.00035 0.00035 0.95878 D25 2.95556 0.00000 0.00000 0.00041 0.00041 2.95597 D26 -0.98632 0.00000 0.00000 -0.00026 -0.00026 -0.98658 D27 -3.02062 0.00001 0.00000 -0.00031 -0.00031 -3.02093 D28 1.25636 0.00000 0.00000 -0.00028 -0.00028 1.25608 D29 1.13296 -0.00001 0.00000 -0.00037 -0.00037 1.13260 D30 -0.90134 0.00001 0.00000 -0.00042 -0.00042 -0.90175 D31 -2.90754 0.00000 0.00000 -0.00039 -0.00039 -2.90793 D32 -3.11353 0.00000 0.00000 -0.00036 -0.00036 -3.11389 D33 1.13535 0.00001 0.00000 -0.00040 -0.00040 1.13495 D34 -0.87085 0.00000 0.00000 -0.00037 -0.00037 -0.87123 D35 0.00181 0.00000 0.00000 -0.00256 -0.00256 -0.00075 D36 2.16198 0.00000 0.00000 -0.00252 -0.00252 2.15946 D37 -2.08715 0.00000 0.00000 -0.00272 -0.00272 -2.08986 D38 -2.15830 0.00001 0.00000 -0.00256 -0.00256 -2.16087 D39 0.00186 0.00000 0.00000 -0.00252 -0.00252 -0.00065 D40 2.03592 0.00000 0.00000 -0.00271 -0.00271 2.03321 D41 2.09105 0.00000 0.00000 -0.00274 -0.00274 2.08831 D42 -2.03197 0.00000 0.00000 -0.00270 -0.00270 -2.03467 D43 0.00209 0.00000 0.00000 -0.00290 -0.00290 -0.00080 D44 -1.77190 0.00000 0.00000 0.00211 0.00211 -1.76978 D45 0.41969 0.00000 0.00000 0.00215 0.00215 0.42184 D46 2.49149 0.00000 0.00000 0.00227 0.00227 2.49376 D47 -0.57104 0.00000 0.00000 0.00244 0.00244 -0.56859 D48 3.01216 -0.00001 0.00000 -0.00049 -0.00049 3.01168 D49 1.22179 0.00000 0.00000 0.00034 0.00034 1.22213 D50 -2.75191 0.00000 0.00000 0.00240 0.00240 -2.74951 D51 0.83129 -0.00001 0.00000 -0.00053 -0.00053 0.83076 D52 -0.95909 0.00000 0.00000 0.00030 0.00030 -0.95878 D53 1.53407 0.00000 0.00000 0.00245 0.00245 1.53652 D54 -1.16592 -0.00001 0.00000 -0.00048 -0.00048 -1.16640 D55 -2.95629 0.00000 0.00000 0.00035 0.00035 -2.95594 D56 -0.42253 0.00000 0.00000 0.00178 0.00178 -0.42075 D57 1.76916 0.00000 0.00000 0.00174 0.00174 1.77090 D58 -2.49448 0.00000 0.00000 0.00192 0.00192 -2.49256 D59 0.98669 0.00000 0.00000 -0.00021 -0.00020 0.98649 D60 3.02108 0.00000 0.00000 -0.00028 -0.00028 3.02080 D61 -1.25590 0.00000 0.00000 -0.00032 -0.00032 -1.25621 D62 -1.13240 -0.00001 0.00000 -0.00038 -0.00038 -1.13278 D63 0.90199 -0.00001 0.00000 -0.00046 -0.00046 0.90153 D64 2.90820 -0.00001 0.00000 -0.00049 -0.00049 2.90771 D65 3.11409 0.00000 0.00000 -0.00040 -0.00040 3.11369 D66 -1.13471 0.00000 0.00000 -0.00048 -0.00048 -1.13519 D67 0.87150 0.00000 0.00000 -0.00051 -0.00052 0.87099 D68 -0.45453 0.00000 0.00000 -0.00104 -0.00104 -0.45557 D69 1.26737 0.00000 0.00000 -0.00161 -0.00161 1.26576 D70 0.45578 0.00000 0.00000 -0.00071 -0.00071 0.45507 D71 -1.26538 0.00000 0.00000 -0.00090 -0.00090 -1.26629 D72 -0.00010 0.00000 0.00000 0.00011 0.00011 0.00001 D73 2.00915 0.00001 0.00000 0.00095 0.00095 2.01010 D74 -1.76372 -0.00001 0.00000 -0.00325 -0.00325 -1.76697 D75 -2.01035 0.00000 0.00000 0.00093 0.00093 -2.00941 D76 -0.00110 0.00001 0.00000 0.00177 0.00177 0.00067 D77 2.50922 -0.00001 0.00000 -0.00243 -0.00242 2.50679 D78 1.76785 -0.00001 0.00000 -0.00341 -0.00341 1.76443 D79 -2.50609 0.00000 0.00000 -0.00257 -0.00258 -2.50867 D80 0.00422 -0.00002 0.00000 -0.00677 -0.00677 -0.00255 D81 -1.91083 -0.00001 0.00000 -0.00017 -0.00016 -1.91099 D82 0.09906 -0.00001 0.00000 -0.00164 -0.00164 0.09741 D83 2.69349 0.00000 0.00000 0.00227 0.00227 2.69576 D84 1.91074 0.00000 0.00000 0.00028 0.00028 1.91102 D85 -0.09730 -0.00001 0.00000 -0.00119 -0.00119 -0.09848 D86 -2.69650 0.00001 0.00000 0.00253 0.00253 -2.69397 D87 2.59500 0.00000 0.00000 0.00045 0.00045 2.59546 D88 -2.59538 0.00001 0.00000 0.00011 0.00011 -2.59527 D89 -1.57578 0.00000 0.00000 0.00010 0.00010 -1.57568 D90 -0.48298 0.00000 0.00000 -0.00025 -0.00025 -0.48323 D91 0.48303 0.00001 0.00000 0.00012 0.00012 0.48315 D92 1.57583 0.00001 0.00000 -0.00022 -0.00022 1.57561 D93 -2.24000 0.00000 0.00000 0.00079 0.00079 -2.23920 D94 1.92801 0.00001 0.00000 0.00105 0.00105 1.92906 D95 -0.15752 0.00000 0.00000 0.00091 0.00091 -0.15661 D96 2.23946 0.00000 0.00000 0.00008 0.00008 2.23954 D97 -1.92885 0.00000 0.00000 0.00031 0.00032 -1.92854 D98 0.15685 0.00000 0.00000 0.00018 0.00018 0.15703 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003301 0.001800 NO RMS Displacement 0.000817 0.001200 YES Predicted change in Energy=-3.448439D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118664 -0.702394 -0.657972 2 6 0 -2.118004 0.705360 -0.656412 3 6 0 -1.175087 1.364534 0.117749 4 6 0 -0.729447 0.777406 1.441537 5 6 0 -0.730086 -0.780764 1.439808 6 6 0 -1.177177 -1.364498 0.115133 7 1 0 -2.684346 -1.241782 -1.415255 8 1 0 -2.683192 1.247000 -1.412431 9 1 0 -1.072443 2.444800 0.025146 10 1 0 0.253447 1.181113 1.708236 11 1 0 0.252676 -1.185889 1.704974 12 1 0 -1.075100 -2.444551 0.019602 13 1 0 -1.419303 1.139659 2.216396 14 1 0 -1.419643 -1.144131 2.214445 15 6 0 0.739932 -0.693479 -0.998996 16 6 0 0.739735 0.695730 -0.996946 17 6 0 2.432228 -0.001000 0.334447 18 1 0 3.508711 -0.001068 0.118045 19 1 0 2.266203 -0.002445 1.420475 20 8 0 1.822797 -1.148119 -0.250328 21 8 0 1.823392 1.147836 -0.247382 22 1 0 0.459146 -1.342609 -1.811542 23 1 0 0.460656 1.346562 -1.808804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407755 0.000000 3 C 2.400890 1.386696 0.000000 4 C 2.920218 2.516877 1.515167 0.000000 5 C 2.516937 2.920448 2.558939 1.558170 0.000000 6 C 1.386532 2.400989 2.729034 2.558820 1.515058 7 H 1.088307 2.165167 3.379474 4.007494 3.490423 8 H 2.165188 1.088291 2.151661 3.490384 4.007708 9 H 3.386157 2.140880 1.089075 2.214501 3.538748 10 H 3.843625 3.382555 2.145694 1.095531 2.210962 11 H 3.382386 3.843577 3.326026 2.210992 1.095564 12 H 2.140851 3.386234 3.811662 3.538698 2.214545 13 H 3.484861 2.988281 2.124743 1.098880 2.183147 14 H 2.989070 3.485705 3.278619 2.183131 1.098902 15 C 2.878880 3.200298 3.024870 3.206053 2.848918 16 C 3.200016 2.877973 2.314387 2.848046 3.205960 17 C 4.710357 4.710133 3.863206 3.439149 3.439488 18 H 5.723759 5.723525 4.878815 4.507730 4.508036 19 H 4.902747 4.902623 3.925329 3.095566 3.095787 20 O 3.987476 4.373808 3.928895 3.617181 3.083622 21 O 4.373985 3.987191 3.028392 3.083286 3.617507 22 H 2.895809 3.488582 3.704255 4.060756 3.507310 23 H 3.489346 2.896314 2.527367 3.507849 4.061633 6 7 8 9 10 6 C 0.000000 7 H 2.151442 0.000000 8 H 3.379564 2.488784 0.000000 9 H 3.811799 4.273625 2.468981 0.000000 10 H 3.326379 4.925164 4.285646 2.487505 0.000000 11 H 2.145687 4.285446 4.925087 4.214221 2.367004 12 H 1.089064 2.468833 4.273667 4.889355 4.214495 13 H 3.277916 4.523326 3.844129 2.573963 1.748725 14 H 2.124726 3.844961 4.524190 4.218294 2.908993 15 C 2.316648 3.492791 3.956535 3.765948 3.328643 16 C 3.025858 3.956421 3.491842 2.718070 2.791072 17 C 3.864586 5.548001 5.547667 4.284895 2.834038 18 H 4.880215 6.499564 6.499208 5.194023 3.810905 19 H 3.926317 5.838257 5.838063 4.368353 2.352616 20 O 3.029889 4.656196 5.233643 4.622485 3.424055 21 O 3.930223 5.233918 4.655800 3.184690 2.508042 22 H 2.527867 3.169977 4.091412 4.479247 4.335933 23 H 3.705925 4.092120 3.170301 2.630569 3.527021 11 12 13 14 15 11 H 0.000000 12 H 2.487509 0.000000 13 H 2.909508 4.217931 0.000000 14 H 1.748701 2.574323 2.283790 0.000000 15 C 2.791297 2.719952 4.285025 3.897826 0.000000 16 C 3.328377 3.766745 3.896677 4.284978 1.389211 17 C 2.834211 4.286189 4.435890 4.435994 2.263064 18 H 3.811025 5.195347 5.476281 5.476327 3.064858 19 H 2.352821 4.369283 3.939650 3.939453 2.942935 20 O 2.507970 3.186127 4.672245 4.072903 1.392766 21 O 3.424196 4.623612 4.072510 4.672363 2.264785 22 H 3.526057 2.630832 5.090630 4.447225 1.077238 23 H 4.336266 4.480419 4.447392 5.091720 2.212590 16 17 18 19 20 16 C 0.000000 17 C 2.263310 0.000000 18 H 3.065284 1.098020 0.000000 19 H 2.943039 1.098646 1.800042 0.000000 20 O 2.265004 1.424517 2.072132 2.073827 0.000000 21 O 1.393039 1.424441 2.072153 2.073880 2.295957 22 H 2.212945 3.209086 3.850050 3.937947 2.082008 23 H 1.077302 3.208823 3.849610 3.938028 3.241560 21 22 23 21 O 0.000000 22 H 3.241925 0.000000 23 H 2.081965 2.689173 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 -2.109766 -0.702879 -0.727440 2 6 0 -2.109272 0.704876 -0.726473 3 6 0 -1.193170 1.364476 0.078891 4 6 0 -0.792574 0.777964 1.417270 5 6 0 -0.793029 -0.780206 1.416201 6 6 0 -1.194951 -1.364557 0.077398 7 1 0 -2.649431 -1.242649 -1.503212 8 1 0 -2.648574 1.246134 -1.501438 9 1 0 -1.087535 2.444711 -0.010654 10 1 0 0.180691 1.181880 1.716930 11 1 0 0.180220 -1.185123 1.714677 12 1 0 -1.089610 -2.444642 -0.014149 13 1 0 -1.508308 1.140487 2.168161 14 1 0 -1.508398 -1.143303 2.167197 15 6 0 0.758740 -0.693840 -0.971453 16 6 0 0.758362 0.695371 -0.970018 17 6 0 2.404845 -0.000622 0.418239 18 1 0 3.488041 -0.000681 0.238422 19 1 0 2.202133 -0.001612 1.498022 20 8 0 1.815663 -1.148052 -0.186340 21 8 0 1.815973 1.147905 -0.184378 22 1 0 0.505688 -1.343348 -1.792759 23 1 0 0.506888 1.345824 -1.791146 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100922 1.0126354 0.9485725 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5172663041 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\TS_exo_B3LYP_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001170 0.000006 0.000276 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) = -500.488668853 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041942 0.000015360 -0.000013730 2 6 0.000034349 -0.000002132 0.000010346 3 6 -0.000032804 -0.000015096 0.000008195 4 6 -0.000001887 0.000005444 -0.000005082 5 6 -0.000004996 0.000002118 0.000027422 6 6 0.000057633 -0.000011766 -0.000009908 7 1 -0.000001172 0.000002005 0.000000992 8 1 0.000001944 0.000000540 -0.000002637 9 1 0.000009249 -0.000001832 -0.000007517 10 1 0.000014743 0.000003536 -0.000008165 11 1 0.000002000 -0.000002067 -0.000022519 12 1 -0.000016796 -0.000002977 0.000006409 13 1 0.000000510 -0.000000212 0.000001584 14 1 0.000005830 0.000002044 0.000001200 15 6 -0.000071707 -0.000025991 0.000029410 16 6 0.000061506 0.000015386 -0.000014270 17 6 -0.000022319 0.000005708 -0.000014387 18 1 -0.000000092 0.000005083 -0.000000620 19 1 -0.000012747 0.000000748 0.000004833 20 8 0.000019957 0.000027883 0.000000136 21 8 -0.000006430 -0.000021782 0.000014249 22 1 0.000017564 -0.000000691 -0.000016460 23 1 -0.000012391 -0.000001307 0.000010519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071707 RMS 0.000019107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030192 RMS 0.000005713 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 --- -0.03895 0.00097 0.00112 0.00219 0.00478 Eigenvalues --- 0.00520 0.01369 0.01407 0.01470 0.01492 Eigenvalues --- 0.01791 0.01988 0.02301 0.02351 0.02528 Eigenvalues --- 0.02900 0.03115 0.03311 0.03338 0.03732 Eigenvalues --- 0.04110 0.04285 0.04726 0.04993 0.05274 Eigenvalues --- 0.05288 0.05448 0.05459 0.06147 0.06463 Eigenvalues --- 0.08226 0.08330 0.08877 0.09344 0.11187 Eigenvalues --- 0.11770 0.12156 0.12719 0.15488 0.16205 Eigenvalues --- 0.16908 0.18903 0.23031 0.23914 0.25532 Eigenvalues --- 0.26021 0.27569 0.28228 0.29802 0.30384 Eigenvalues --- 0.30980 0.32065 0.33293 0.33988 0.35163 Eigenvalues --- 0.35185 0.36043 0.36146 0.38809 0.38925 Eigenvalues --- 0.40741 0.40977 0.43196 Eigenvectors required to have negative eigenvalues: R16 R8 D79 D77 D83 1 -0.56519 -0.56464 0.17190 -0.17112 -0.15017 D86 R19 D78 D74 D5 1 0.14961 0.13124 0.11601 -0.11513 0.10618 RFO step: Lambda0=4.979860972D-09 Lambda=-2.85520451D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00057703 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R2 2.62017 0.00003 0.00000 0.00013 0.00013 2.62030 R3 2.05660 0.00000 0.00000 -0.00001 -0.00001 2.05659 R4 2.62048 -0.00002 0.00000 -0.00017 -0.00017 2.62030 R5 2.05657 0.00000 0.00000 0.00001 0.00001 2.05659 R6 2.86325 -0.00001 0.00000 -0.00009 -0.00009 2.86316 R7 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05804 R8 4.37356 0.00000 0.00000 0.00243 0.00243 4.37599 R9 2.94452 0.00000 0.00000 0.00001 0.00001 2.94453 R10 2.07025 0.00000 0.00000 0.00003 0.00003 2.07028 R11 2.07658 0.00000 0.00000 0.00001 0.00001 2.07659 R12 2.86304 0.00001 0.00000 0.00012 0.00012 2.86316 R13 2.07032 0.00000 0.00000 -0.00003 -0.00003 2.07028 R14 2.07662 0.00000 0.00000 -0.00003 -0.00003 2.07660 R15 2.05803 0.00000 0.00000 0.00001 0.00001 2.05804 R16 4.37783 -0.00001 0.00000 -0.00206 -0.00206 4.37577 R17 4.44580 -0.00001 0.00000 -0.00439 -0.00439 4.44141 R18 4.44619 0.00000 0.00000 -0.00461 -0.00461 4.44158 R19 2.62523 0.00001 0.00000 0.00002 0.00002 2.62524 R20 2.63195 0.00000 0.00000 0.00025 0.00025 2.63220 R21 2.03568 0.00001 0.00000 0.00006 0.00006 2.03575 R22 2.63246 -0.00001 0.00000 -0.00027 -0.00027 2.63220 R23 2.03581 -0.00001 0.00000 -0.00006 -0.00006 2.03575 R24 2.07496 0.00000 0.00000 -0.00004 -0.00004 2.07492 R25 2.07614 0.00000 0.00000 0.00004 0.00004 2.07618 R26 2.69195 -0.00001 0.00000 -0.00016 -0.00016 2.69179 R27 2.69180 -0.00002 0.00000 -0.00001 -0.00001 2.69180 A1 2.06757 -0.00001 0.00000 -0.00016 -0.00016 2.06741 A2 2.09051 0.00001 0.00000 0.00003 0.00003 2.09054 A3 2.09932 0.00001 0.00000 0.00007 0.00007 2.09939 A4 2.06723 0.00001 0.00000 0.00019 0.00019 2.06742 A5 2.09057 -0.00001 0.00000 -0.00003 -0.00003 2.09054 A6 2.09946 -0.00001 0.00000 -0.00008 -0.00008 2.09938 A7 2.09850 0.00001 0.00000 0.00028 0.00028 2.09879 A8 2.08074 0.00000 0.00000 0.00008 0.00008 2.08082 A9 1.72777 0.00000 0.00000 -0.00042 -0.00042 1.72735 A10 2.01633 0.00000 0.00000 0.00010 0.00010 2.01643 A11 1.63632 0.00000 0.00000 -0.00062 -0.00062 1.63571 A12 1.73930 -0.00001 0.00000 0.00000 0.00000 1.73930 A13 1.96753 0.00000 0.00000 -0.00002 -0.00002 1.96752 A14 1.91110 0.00000 0.00000 -0.00012 -0.00012 1.91098 A15 1.87936 0.00000 0.00000 0.00013 0.00013 1.87948 A16 1.94888 0.00000 0.00000 0.00004 0.00004 1.94892 A17 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A18 1.84429 0.00000 0.00000 -0.00002 -0.00002 1.84427 A19 1.96750 0.00000 0.00000 0.00002 0.00002 1.96752 A20 1.94889 0.00000 0.00000 0.00002 0.00002 1.94891 A21 1.90725 0.00000 0.00000 0.00003 0.00003 1.90728 A22 1.91119 0.00000 0.00000 -0.00018 -0.00018 1.91102 A23 1.87944 0.00000 0.00000 0.00001 0.00001 1.87945 A24 1.84419 0.00000 0.00000 0.00009 0.00009 1.84428 A25 2.09892 0.00000 0.00000 -0.00016 -0.00016 2.09875 A26 2.08095 0.00000 0.00000 -0.00012 -0.00012 2.08082 A27 1.72688 0.00000 0.00000 0.00050 0.00050 1.72738 A28 2.01655 0.00000 0.00000 -0.00012 -0.00012 2.01642 A29 1.63553 0.00000 0.00000 0.00028 0.00028 1.63580 A30 1.73909 0.00001 0.00000 0.00014 0.00014 1.73924 A31 2.15605 0.00000 0.00000 -0.00025 -0.00025 2.15580 A32 2.15605 0.00000 0.00000 -0.00035 -0.00035 2.15570 A33 1.86379 0.00001 0.00000 0.00051 0.00051 1.86431 A34 1.86538 0.00001 0.00000 0.00014 0.00014 1.86552 A35 1.54331 0.00001 0.00000 0.00088 0.00088 1.54418 A36 1.90260 -0.00001 0.00000 -0.00031 -0.00031 1.90228 A37 2.21888 0.00000 0.00000 -0.00037 -0.00037 2.21852 A38 1.99480 0.00001 0.00000 -0.00028 -0.00028 1.99452 A39 1.86482 -0.00001 0.00000 -0.00053 -0.00053 1.86428 A40 1.86572 0.00000 0.00000 -0.00018 -0.00018 1.86554 A41 1.54485 0.00000 0.00000 -0.00069 -0.00069 1.54416 A42 1.90205 0.00000 0.00000 0.00023 0.00023 1.90228 A43 2.21812 0.00000 0.00000 0.00041 0.00041 2.21853 A44 1.99429 0.00000 0.00000 0.00024 0.00024 1.99453 A45 1.92088 0.00000 0.00000 0.00003 0.00003 1.92091 A46 1.91609 0.00000 0.00000 0.00006 0.00006 1.91615 A47 1.91621 0.00000 0.00000 -0.00006 -0.00006 1.91615 A48 1.91780 0.00000 0.00000 0.00009 0.00009 1.91789 A49 1.91797 0.00000 0.00000 -0.00008 -0.00008 1.91789 A50 1.87437 0.00000 0.00000 -0.00004 -0.00004 1.87432 A51 1.05422 0.00000 0.00000 0.00121 0.00121 1.05543 A52 1.82300 0.00000 0.00000 0.00077 0.00077 1.82376 A53 1.82298 0.00000 0.00000 0.00086 0.00086 1.82384 A54 1.86547 0.00000 0.00000 -0.00001 -0.00001 1.86546 A55 1.86557 0.00000 0.00000 -0.00011 -0.00011 1.86546 D1 0.00068 -0.00001 0.00000 -0.00067 -0.00067 0.00001 D2 2.90039 0.00000 0.00000 -0.00031 -0.00031 2.90009 D3 -2.89966 0.00000 0.00000 -0.00040 -0.00040 -2.90006 D4 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00002 D5 0.60039 0.00000 0.00000 0.00056 0.00056 0.60095 D6 -2.99586 0.00000 0.00000 -0.00048 -0.00048 -2.99634 D7 -1.13882 0.00001 0.00000 -0.00003 -0.00003 -1.13885 D8 -2.78371 0.00000 0.00000 0.00028 0.00028 -2.78343 D9 -0.09678 -0.00001 0.00000 -0.00076 -0.00076 -0.09754 D10 1.76027 0.00000 0.00000 -0.00031 -0.00031 1.75996 D11 -0.60175 0.00000 0.00000 0.00084 0.00084 -0.60090 D12 2.99664 0.00000 0.00000 -0.00032 -0.00032 2.99632 D13 1.13885 0.00001 0.00000 -0.00007 -0.00007 1.13877 D14 2.78300 0.00000 0.00000 0.00047 0.00047 2.78347 D15 0.09819 0.00000 0.00000 -0.00069 -0.00069 0.09750 D16 -1.75959 0.00000 0.00000 -0.00044 -0.00044 -1.76004 D17 0.57010 0.00000 0.00000 -0.00099 -0.00099 0.56911 D18 2.75096 0.00000 0.00000 -0.00104 -0.00104 2.74992 D19 -1.53503 0.00000 0.00000 -0.00105 -0.00105 -1.53609 D20 -3.01222 0.00000 0.00000 0.00012 0.00012 -3.01210 D21 -0.83136 0.00000 0.00000 0.00007 0.00007 -0.83129 D22 1.16583 0.00000 0.00000 0.00006 0.00006 1.16589 D23 -1.22208 0.00000 0.00000 -0.00017 -0.00017 -1.22225 D24 0.95878 0.00000 0.00000 -0.00022 -0.00022 0.95856 D25 2.95597 0.00000 0.00000 -0.00024 -0.00024 2.95573 D26 -0.98658 0.00000 0.00000 0.00010 0.00010 -0.98648 D27 -3.02093 0.00000 0.00000 0.00018 0.00018 -3.02074 D28 1.25608 0.00000 0.00000 0.00017 0.00017 1.25626 D29 1.13260 0.00001 0.00000 0.00018 0.00018 1.13277 D30 -0.90175 0.00000 0.00000 0.00026 0.00026 -0.90149 D31 -2.90793 0.00000 0.00000 0.00025 0.00025 -2.90767 D32 -3.11389 0.00000 0.00000 0.00014 0.00014 -3.11375 D33 1.13495 0.00000 0.00000 0.00023 0.00023 1.13518 D34 -0.87123 0.00000 0.00000 0.00022 0.00022 -0.87101 D35 -0.00075 0.00000 0.00000 0.00088 0.00088 0.00013 D36 2.15946 0.00000 0.00000 0.00068 0.00068 2.16014 D37 -2.08986 0.00000 0.00000 0.00083 0.00083 -2.08904 D38 -2.16087 0.00000 0.00000 0.00102 0.00102 -2.15984 D39 -0.00065 0.00000 0.00000 0.00082 0.00082 0.00017 D40 2.03321 0.00000 0.00000 0.00097 0.00097 2.03418 D41 2.08831 0.00000 0.00000 0.00102 0.00102 2.08933 D42 -2.03467 0.00000 0.00000 0.00082 0.00082 -2.03384 D43 -0.00080 0.00000 0.00000 0.00097 0.00097 0.00017 D44 -1.76978 0.00000 0.00000 -0.00158 -0.00158 -1.77136 D45 0.42184 0.00000 0.00000 -0.00166 -0.00166 0.42018 D46 2.49376 0.00000 0.00000 -0.00166 -0.00166 2.49210 D47 -0.56859 0.00000 0.00000 -0.00072 -0.00072 -0.56931 D48 3.01168 0.00001 0.00000 0.00029 0.00029 3.01196 D49 1.22213 0.00000 0.00000 0.00001 0.00001 1.22214 D50 -2.74951 0.00000 0.00000 -0.00063 -0.00063 -2.75014 D51 0.83076 0.00001 0.00000 0.00037 0.00037 0.83114 D52 -0.95878 0.00000 0.00000 0.00009 0.00009 -0.95869 D53 1.53652 0.00000 0.00000 -0.00065 -0.00065 1.53587 D54 -1.16640 0.00001 0.00000 0.00035 0.00035 -1.16605 D55 -2.95594 0.00000 0.00000 0.00007 0.00007 -2.95587 D56 -0.42075 0.00001 0.00000 0.00034 0.00034 -0.42041 D57 1.77090 0.00000 0.00000 0.00026 0.00026 1.77116 D58 -2.49256 0.00001 0.00000 0.00024 0.00024 -2.49232 D59 0.98649 0.00000 0.00000 0.00004 0.00004 0.98653 D60 3.02080 -0.00001 0.00000 0.00000 0.00000 3.02080 D61 -1.25621 0.00000 0.00000 0.00001 0.00001 -1.25621 D62 -1.13278 0.00000 0.00000 0.00006 0.00006 -1.13272 D63 0.90153 -0.00001 0.00000 0.00002 0.00002 0.90155 D64 2.90771 0.00000 0.00000 0.00002 0.00002 2.90773 D65 3.11369 0.00000 0.00000 0.00010 0.00010 3.11379 D66 -1.13519 -0.00001 0.00000 0.00006 0.00006 -1.13513 D67 0.87099 0.00000 0.00000 0.00007 0.00007 0.87105 D68 -0.45557 0.00000 0.00000 0.00123 0.00123 -0.45434 D69 1.26576 0.00000 0.00000 0.00203 0.00203 1.26779 D70 0.45507 0.00000 0.00000 -0.00063 -0.00063 0.45444 D71 -1.26629 0.00000 0.00000 -0.00127 -0.00127 -1.26756 D72 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D73 2.01010 -0.00001 0.00000 -0.00040 -0.00040 2.00970 D74 -1.76697 0.00001 0.00000 0.00115 0.00115 -1.76582 D75 -2.00941 -0.00001 0.00000 -0.00030 -0.00030 -2.00972 D76 0.00067 -0.00001 0.00000 -0.00068 -0.00068 0.00000 D77 2.50679 0.00000 0.00000 0.00087 0.00087 2.50767 D78 1.76443 0.00001 0.00000 0.00140 0.00140 1.76584 D79 -2.50867 0.00001 0.00000 0.00103 0.00103 -2.50764 D80 -0.00255 0.00002 0.00000 0.00258 0.00258 0.00003 D81 -1.91099 0.00000 0.00000 0.00086 0.00086 -1.91014 D82 0.09741 0.00001 0.00000 0.00137 0.00137 0.09878 D83 2.69576 -0.00001 0.00000 -0.00012 -0.00012 2.69564 D84 1.91102 0.00000 0.00000 -0.00090 -0.00090 1.91012 D85 -0.09848 0.00001 0.00000 -0.00029 -0.00029 -0.09878 D86 -2.69397 0.00000 0.00000 -0.00169 -0.00169 -2.69567 D87 2.59546 -0.00001 0.00000 -0.00086 -0.00086 2.59460 D88 -2.59527 0.00000 0.00000 0.00066 0.00067 -2.59461 D89 -1.57568 -0.00001 0.00000 -0.00070 -0.00070 -1.57639 D90 -0.48323 0.00000 0.00000 0.00082 0.00082 -0.48241 D91 0.48315 0.00000 0.00000 -0.00075 -0.00075 0.48240 D92 1.57561 0.00000 0.00000 0.00077 0.00077 1.57638 D93 -2.23920 0.00000 0.00000 -0.00148 -0.00148 -2.24068 D94 1.92906 0.00000 0.00000 -0.00162 -0.00162 1.92744 D95 -0.15661 0.00000 0.00000 -0.00155 -0.00155 -0.15816 D96 2.23954 0.00000 0.00000 0.00114 0.00114 2.24068 D97 -1.92854 0.00000 0.00000 0.00109 0.00109 -1.92744 D98 0.15703 0.00000 0.00000 0.00113 0.00113 0.15816 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003988 0.001800 NO RMS Displacement 0.000577 0.001200 YES Predicted change in Energy=-1.402690D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118615 -0.702419 -0.657909 2 6 0 -2.118181 0.705334 -0.656213 3 6 0 -1.175665 1.364768 0.118051 4 6 0 -0.729023 0.777605 1.441432 5 6 0 -0.729602 -0.780570 1.439592 6 6 0 -1.176510 -1.364286 0.114774 7 1 0 -2.684363 -1.241846 -1.415102 8 1 0 -2.683610 1.246932 -1.412094 9 1 0 -1.073067 2.445020 0.025283 10 1 0 0.254090 1.181379 1.707284 11 1 0 0.253169 -1.185694 1.704656 12 1 0 -1.074580 -2.444376 0.019433 13 1 0 -1.418208 1.139771 2.216939 14 1 0 -1.419188 -1.144049 2.214129 15 6 0 0.739598 -0.693715 -0.999083 16 6 0 0.740091 0.695504 -0.997433 17 6 0 2.431539 -0.001297 0.334893 18 1 0 3.508279 -0.001424 0.119868 19 1 0 2.264092 -0.002532 1.420725 20 8 0 1.822756 -1.148308 -0.250565 21 8 0 1.823570 1.147540 -0.247831 22 1 0 0.459464 -1.342642 -1.812059 23 1 0 0.460398 1.346576 -1.808844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407755 0.000000 3 C 2.400944 1.386605 0.000000 4 C 2.920389 2.516962 1.515120 0.000000 5 C 2.516937 2.920353 2.558891 1.558177 0.000000 6 C 1.386603 2.400936 2.729057 2.558899 1.515121 7 H 1.088299 2.165176 3.379522 4.007659 3.490436 8 H 2.165176 1.088299 2.151540 3.490457 4.007621 9 H 3.386191 2.140842 1.089070 2.214523 3.538738 10 H 3.843509 3.382367 2.145575 1.095546 2.211007 11 H 3.382399 3.843565 3.326220 2.211002 1.095547 12 H 2.140844 3.386189 3.811762 3.538737 2.214523 13 H 3.485539 2.988929 2.124802 1.098887 2.183153 14 H 2.988785 3.485350 3.278263 2.183150 1.098887 15 C 2.878516 3.200281 3.025487 3.205892 2.848373 16 C 3.200260 2.878585 2.315673 2.848350 3.205914 17 C 4.709685 4.709732 3.863299 3.438062 3.438087 18 H 5.723483 5.723535 4.879120 4.506455 4.506482 19 H 4.900886 4.900925 3.924080 3.093183 3.093203 20 O 3.987373 4.373959 3.929625 3.617121 3.083244 21 O 4.373938 3.987446 3.029268 3.083211 3.617139 22 H 2.896280 3.489189 3.705272 4.061176 3.507569 23 H 3.489175 2.896346 2.527836 3.507527 4.061181 6 7 8 9 10 6 C 0.000000 7 H 2.151543 0.000000 8 H 3.379518 2.488781 0.000000 9 H 3.811761 4.273636 2.468869 0.000000 10 H 3.326126 4.925020 4.285428 2.487421 0.000000 11 H 2.145600 4.285457 4.925086 4.214413 2.367074 12 H 1.089070 2.468880 4.273641 4.889400 4.214298 13 H 3.278386 4.524043 3.844815 2.574131 1.748731 14 H 2.124779 3.844678 4.523830 4.218087 2.909358 15 C 2.315559 3.492425 3.956645 3.766528 3.328080 16 C 3.025409 3.956597 3.492528 2.719246 2.790656 17 C 3.863186 5.547423 5.547503 4.285159 2.832572 18 H 4.879002 6.499507 6.499599 5.194493 3.809023 19 H 3.923981 5.836525 5.836590 4.367425 2.350291 20 O 3.029144 4.656073 5.233895 4.623190 3.423641 21 O 3.929533 5.233847 4.656185 3.185679 2.507366 22 H 2.527759 3.170392 4.092039 4.480051 4.335739 23 H 3.705206 4.092003 3.170509 2.630991 3.526047 11 12 13 14 15 11 H 0.000000 12 H 2.487404 0.000000 13 H 2.909247 4.218201 0.000000 14 H 1.748735 2.574159 2.283822 0.000000 15 C 2.790853 2.719087 4.284926 3.897164 0.000000 16 C 3.328255 3.766417 3.897154 4.284923 1.389220 17 C 2.832727 4.284977 4.434489 4.434581 2.263095 18 H 3.809172 5.194295 5.474514 5.474619 3.065438 19 H 2.350383 4.367260 3.936769 3.936890 2.942327 20 O 2.507567 3.185475 4.672015 4.072460 1.392898 21 O 3.423791 4.623047 4.072379 4.672056 2.264861 22 H 3.526256 2.630869 5.091252 4.447354 1.077271 23 H 4.335899 4.479964 4.447343 5.091205 2.212793 16 17 18 19 20 16 C 0.000000 17 C 2.263100 0.000000 18 H 3.065441 1.098000 0.000000 19 H 2.942332 1.098668 1.800064 0.000000 20 O 2.264865 1.424433 2.072088 2.073834 0.000000 21 O 1.392898 1.424437 2.072092 2.073838 2.295849 22 H 2.212783 3.209002 3.850517 3.937445 2.081969 23 H 1.077271 3.209014 3.850534 3.937451 3.241712 21 22 23 21 O 0.000000 22 H 3.241697 0.000000 23 H 2.081974 2.689220 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 -2.109608 -0.703965 -0.726637 2 6 0 -2.109678 0.703789 -0.726708 3 6 0 -1.194104 1.364532 0.078163 4 6 0 -0.792301 0.779189 1.416638 5 6 0 -0.792325 -0.778988 1.416750 6 6 0 -1.193972 -1.364524 0.078312 7 1 0 -2.649245 -1.244544 -1.501853 8 1 0 -2.649384 1.244236 -1.501968 9 1 0 -1.088769 2.444703 -0.012447 10 1 0 0.181127 1.183649 1.715086 11 1 0 0.181045 -1.183425 1.715422 12 1 0 -1.088533 -2.444696 -0.012161 13 1 0 -1.507443 1.142078 2.167927 14 1 0 -1.507603 -1.141744 2.167974 15 6 0 0.758508 -0.694660 -0.970934 16 6 0 0.758505 0.694559 -0.971025 17 6 0 2.404133 0.000037 0.418640 18 1 0 3.487530 0.000028 0.240164 19 1 0 2.200048 0.000103 1.498186 20 8 0 1.815867 -1.147925 -0.185627 21 8 0 1.815861 1.147924 -0.185770 22 1 0 0.506243 -1.344707 -1.792100 23 1 0 0.506215 1.344514 -1.792257 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100682 1.0127424 0.9486808 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 650.5334500757 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\TS_exo_B3LYP_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000424 -0.000041 -0.000102 Ang= 0.05 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 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 -0.000001644 -0.000000109 0.000000879 2 6 0.000002023 0.000001362 0.000003120 3 6 -0.000001408 -0.000003332 -0.000000649 4 6 -0.000000135 0.000000797 0.000000311 5 6 -0.000000097 -0.000000011 0.000002506 6 6 0.000001634 0.000000693 -0.000000107 7 1 0.000000680 0.000000274 -0.000000425 8 1 0.000000855 -0.000000148 -0.000000687 9 1 0.000000665 -0.000000209 -0.000001790 10 1 0.000000782 0.000001024 0.000000951 11 1 0.000000415 -0.000001097 -0.000001300 12 1 -0.000000511 -0.000000001 -0.000001421 13 1 -0.000000419 0.000000441 0.000000326 14 1 0.000000516 -0.000000385 0.000000886 15 6 -0.000005093 -0.000002192 -0.000000276 16 6 -0.000000482 0.000002231 -0.000001240 17 6 0.000002008 0.000000254 -0.000000464 18 1 -0.000000382 0.000000340 -0.000000202 19 1 -0.000001220 0.000000226 -0.000001661 20 8 0.000002511 -0.000001832 0.000000065 21 8 0.000001166 0.000002075 0.000000636 22 1 -0.000000783 -0.000000349 -0.000000132 23 1 -0.000001083 -0.000000051 0.000000675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005093 RMS 0.000001334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003208 RMS 0.000000630 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 --- -0.03854 0.00091 0.00105 0.00219 0.00480 Eigenvalues --- 0.00515 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 0.03338 0.03732 Eigenvalues --- 0.04110 0.04285 0.04726 0.04989 0.05274 Eigenvalues --- 0.05289 0.05448 0.05456 0.06142 0.06463 Eigenvalues --- 0.08226 0.08330 0.08879 0.09351 0.11187 Eigenvalues --- 0.11771 0.12156 0.12719 0.15487 0.16208 Eigenvalues --- 0.16908 0.18913 0.23055 0.23914 0.25532 Eigenvalues --- 0.26021 0.27572 0.28227 0.29802 0.30384 Eigenvalues --- 0.30980 0.32066 0.33296 0.33995 0.35163 Eigenvalues --- 0.35185 0.36043 0.36146 0.38809 0.38926 Eigenvalues --- 0.40742 0.40981 0.43196 Eigenvectors required to have negative eigenvalues: R16 R8 D79 D77 D83 1 -0.56520 -0.56502 0.17145 -0.17076 -0.15009 D86 R19 D78 D74 D5 1 0.14956 0.13089 0.11639 -0.11568 0.10642 RFO step: Lambda0=4.714185986D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005953 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R2 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62030 R5 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R6 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R7 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R8 4.37599 0.00000 0.00000 -0.00009 -0.00009 4.37590 R9 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R10 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R11 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R12 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R13 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R14 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R15 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R16 4.37577 0.00000 0.00000 0.00010 0.00010 4.37587 R17 4.44141 0.00000 0.00000 -0.00018 -0.00018 4.44123 R18 4.44158 0.00000 0.00000 -0.00041 -0.00041 4.44117 R19 2.62524 0.00000 0.00000 0.00000 0.00000 2.62525 R20 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R21 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R22 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R23 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R24 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R25 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R26 2.69179 0.00000 0.00000 0.00001 0.00001 2.69180 R27 2.69180 0.00000 0.00000 0.00000 0.00000 2.69180 A1 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A2 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A3 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A4 2.06742 0.00000 0.00000 0.00000 0.00000 2.06741 A5 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09054 A6 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A7 2.09879 0.00000 0.00000 -0.00002 -0.00002 2.09877 A8 2.08082 0.00000 0.00000 0.00000 0.00000 2.08082 A9 1.72735 0.00000 0.00000 0.00000 0.00000 1.72735 A10 2.01643 0.00000 0.00000 0.00001 0.00001 2.01643 A11 1.63571 0.00000 0.00000 0.00007 0.00007 1.63577 A12 1.73930 0.00000 0.00000 -0.00005 -0.00005 1.73925 A13 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A14 1.91098 0.00000 0.00000 0.00002 0.00002 1.91100 A15 1.87948 0.00000 0.00000 -0.00002 -0.00002 1.87946 A16 1.94892 0.00000 0.00000 0.00000 0.00000 1.94892 A17 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A18 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A19 1.96752 0.00000 0.00000 -0.00001 -0.00001 1.96751 A20 1.94891 0.00000 0.00000 0.00001 0.00001 1.94892 A21 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A22 1.91102 0.00000 0.00000 -0.00002 -0.00002 1.91100 A23 1.87945 0.00000 0.00000 0.00002 0.00002 1.87947 A24 1.84428 0.00000 0.00000 0.00000 0.00000 1.84427 A25 2.09875 0.00000 0.00000 0.00002 0.00002 2.09877 A26 2.08082 0.00000 0.00000 -0.00001 -0.00001 2.08081 A27 1.72738 0.00000 0.00000 -0.00003 -0.00003 1.72735 A28 2.01642 0.00000 0.00000 0.00001 0.00001 2.01644 A29 1.63580 0.00000 0.00000 -0.00002 -0.00002 1.63578 A30 1.73924 0.00000 0.00000 0.00000 0.00000 1.73924 A31 2.15580 0.00000 0.00000 -0.00012 -0.00012 2.15568 A32 2.15570 0.00000 0.00000 0.00000 0.00000 2.15570 A33 1.86431 0.00000 0.00000 -0.00001 -0.00001 1.86430 A34 1.86552 0.00000 0.00000 0.00005 0.00005 1.86556 A35 1.54418 0.00000 0.00000 -0.00004 -0.00004 1.54414 A36 1.90228 0.00000 0.00000 -0.00001 -0.00001 1.90228 A37 2.21852 0.00000 0.00000 0.00002 0.00002 2.21853 A38 1.99452 0.00000 0.00000 -0.00001 -0.00001 1.99452 A39 1.86428 0.00000 0.00000 0.00001 0.00001 1.86429 A40 1.86554 0.00000 0.00000 0.00003 0.00003 1.86556 A41 1.54416 0.00000 0.00000 -0.00001 -0.00001 1.54414 A42 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A43 2.21853 0.00000 0.00000 0.00000 0.00000 2.21853 A44 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A45 1.92091 0.00000 0.00000 0.00001 0.00001 1.92092 A46 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A47 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A48 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A49 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91788 A50 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A51 1.05543 0.00000 0.00000 0.00009 0.00009 1.05552 A52 1.82376 0.00000 0.00000 0.00019 0.00019 1.82395 A53 1.82384 0.00000 0.00000 0.00011 0.00011 1.82395 A54 1.86546 0.00000 0.00000 -0.00001 -0.00001 1.86544 A55 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 2.90009 0.00000 0.00000 -0.00006 -0.00006 2.90003 D3 -2.90006 0.00000 0.00000 0.00003 0.00003 -2.90002 D4 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 0.60095 0.00000 0.00000 -0.00002 -0.00002 0.60093 D6 -2.99634 0.00000 0.00000 0.00004 0.00004 -2.99630 D7 -1.13885 0.00000 0.00000 0.00002 0.00002 -1.13883 D8 -2.78343 0.00000 0.00000 -0.00006 -0.00006 -2.78349 D9 -0.09754 0.00000 0.00000 0.00000 0.00000 -0.09754 D10 1.75996 0.00000 0.00000 -0.00002 -0.00002 1.75993 D11 -0.60090 0.00000 0.00000 -0.00003 -0.00003 -0.60093 D12 2.99632 0.00000 0.00000 -0.00002 -0.00002 2.99630 D13 1.13877 0.00000 0.00000 0.00004 0.00004 1.13882 D14 2.78347 0.00000 0.00000 0.00002 0.00002 2.78349 D15 0.09750 0.00000 0.00000 0.00003 0.00003 0.09754 D16 -1.76004 0.00000 0.00000 0.00009 0.00009 -1.75995 D17 0.56911 0.00000 0.00000 0.00011 0.00011 0.56922 D18 2.74992 0.00000 0.00000 0.00012 0.00012 2.75004 D19 -1.53609 0.00000 0.00000 0.00013 0.00013 -1.53596 D20 -3.01210 0.00000 0.00000 0.00009 0.00009 -3.01201 D21 -0.83129 0.00000 0.00000 0.00011 0.00011 -0.83118 D22 1.16589 0.00000 0.00000 0.00011 0.00011 1.16600 D23 -1.22225 0.00000 0.00000 0.00007 0.00007 -1.22218 D24 0.95856 0.00000 0.00000 0.00009 0.00009 0.95864 D25 2.95573 0.00000 0.00000 0.00009 0.00009 2.95582 D26 -0.98648 0.00000 0.00000 -0.00002 -0.00002 -0.98651 D27 -3.02074 0.00000 0.00000 -0.00004 -0.00004 -3.02079 D28 1.25626 0.00000 0.00000 -0.00003 -0.00003 1.25623 D29 1.13277 0.00000 0.00000 -0.00003 -0.00003 1.13275 D30 -0.90149 0.00000 0.00000 -0.00005 -0.00005 -0.90153 D31 -2.90767 0.00000 0.00000 -0.00003 -0.00003 -2.90771 D32 -3.11375 0.00000 0.00000 -0.00001 -0.00001 -3.11376 D33 1.13518 0.00000 0.00000 -0.00003 -0.00003 1.13515 D34 -0.87101 0.00000 0.00000 -0.00002 -0.00002 -0.87102 D35 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D36 2.16014 0.00000 0.00000 -0.00015 -0.00015 2.15999 D37 -2.08904 0.00000 0.00000 -0.00015 -0.00015 -2.08919 D38 -2.15984 0.00000 0.00000 -0.00016 -0.00016 -2.16000 D39 0.00017 0.00000 0.00000 -0.00018 -0.00018 -0.00001 D40 2.03418 0.00000 0.00000 -0.00018 -0.00018 2.03400 D41 2.08933 0.00000 0.00000 -0.00016 -0.00016 2.08917 D42 -2.03384 0.00000 0.00000 -0.00018 -0.00018 -2.03402 D43 0.00017 0.00000 0.00000 -0.00018 -0.00018 -0.00001 D44 -1.77136 0.00000 0.00000 0.00011 0.00011 -1.77125 D45 0.42018 0.00000 0.00000 0.00013 0.00013 0.42031 D46 2.49210 0.00000 0.00000 0.00013 0.00013 2.49223 D47 -0.56931 0.00000 0.00000 0.00010 0.00010 -0.56921 D48 3.01196 0.00000 0.00000 0.00004 0.00004 3.01201 D49 1.22214 0.00000 0.00000 0.00005 0.00005 1.22219 D50 -2.75014 0.00000 0.00000 0.00010 0.00010 -2.75004 D51 0.83114 0.00000 0.00000 0.00005 0.00005 0.83118 D52 -0.95869 0.00000 0.00000 0.00006 0.00006 -0.95863 D53 1.53587 0.00000 0.00000 0.00011 0.00011 1.53597 D54 -1.16605 0.00000 0.00000 0.00005 0.00005 -1.16599 D55 -2.95587 0.00000 0.00000 0.00006 0.00006 -2.95581 D56 -0.42041 0.00000 0.00000 0.00010 0.00010 -0.42031 D57 1.77116 0.00000 0.00000 0.00008 0.00008 1.77124 D58 -2.49232 0.00000 0.00000 0.00009 0.00009 -2.49223 D59 0.98653 0.00000 0.00000 -0.00001 -0.00001 0.98652 D60 3.02080 0.00000 0.00000 0.00000 0.00000 3.02080 D61 -1.25621 0.00000 0.00000 -0.00001 -0.00001 -1.25622 D62 -1.13272 0.00000 0.00000 -0.00002 -0.00002 -1.13274 D63 0.90155 0.00000 0.00000 -0.00001 -0.00001 0.90154 D64 2.90773 0.00000 0.00000 -0.00002 -0.00002 2.90771 D65 3.11379 0.00000 0.00000 -0.00003 -0.00003 3.11376 D66 -1.13513 0.00000 0.00000 -0.00001 -0.00001 -1.13514 D67 0.87105 0.00000 0.00000 -0.00003 -0.00003 0.87103 D68 -0.45434 0.00000 0.00000 -0.00008 -0.00008 -0.45442 D69 1.26779 0.00000 0.00000 -0.00003 -0.00003 1.26776 D70 0.45444 0.00000 0.00000 -0.00002 -0.00002 0.45442 D71 -1.26756 0.00000 0.00000 -0.00019 -0.00019 -1.26775 D72 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D73 2.00970 0.00000 0.00000 0.00004 0.00004 2.00974 D74 -1.76582 0.00000 0.00000 0.00002 0.00002 -1.76580 D75 -2.00972 0.00000 0.00000 -0.00004 -0.00004 -2.00975 D76 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D77 2.50767 0.00000 0.00000 -0.00002 -0.00002 2.50764 D78 1.76584 0.00000 0.00000 -0.00004 -0.00004 1.76579 D79 -2.50764 0.00000 0.00000 -0.00001 -0.00001 -2.50765 D80 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D81 -1.91014 0.00000 0.00000 0.00011 0.00011 -1.91002 D82 0.09878 0.00000 0.00000 0.00012 0.00012 0.09891 D83 2.69564 0.00000 0.00000 0.00014 0.00014 2.69577 D84 1.91012 0.00000 0.00000 -0.00009 -0.00009 1.91003 D85 -0.09878 0.00000 0.00000 -0.00012 -0.00012 -0.09889 D86 -2.69567 0.00000 0.00000 -0.00010 -0.00010 -2.69577 D87 2.59460 0.00000 0.00000 -0.00007 -0.00007 2.59453 D88 -2.59461 0.00000 0.00000 0.00007 0.00007 -2.59454 D89 -1.57639 0.00000 0.00000 -0.00006 -0.00006 -1.57645 D90 -0.48241 0.00000 0.00000 0.00008 0.00008 -0.48233 D91 0.48240 0.00000 0.00000 -0.00007 -0.00007 0.48233 D92 1.57638 0.00000 0.00000 0.00007 0.00007 1.57644 D93 -2.24068 0.00000 0.00000 -0.00019 -0.00019 -2.24088 D94 1.92744 0.00000 0.00000 -0.00020 -0.00020 1.92724 D95 -0.15816 0.00000 0.00000 -0.00019 -0.00019 -0.15835 D96 2.24068 0.00000 0.00000 0.00019 0.00019 2.24087 D97 -1.92744 0.00000 0.00000 0.00020 0.00020 -1.92725 D98 0.15816 0.00000 0.00000 0.00019 0.00019 0.15835 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000351 0.001800 YES RMS Displacement 0.000060 0.001200 YES Predicted change in Energy=-1.096818D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4078 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3866 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3866 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0883 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5151 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0891 -DE/DX = 0.0 ! ! R8 R(3,16) 2.3157 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5582 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0955 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0989 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5151 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0955 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0989 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0891 -DE/DX = 0.0 ! ! R16 R(6,15) 2.3156 -DE/DX = 0.0 ! ! R17 R(10,19) 2.3503 -DE/DX = 0.0 ! ! R18 R(11,19) 2.3504 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3892 -DE/DX = 0.0 ! ! R20 R(15,20) 1.3929 -DE/DX = 0.0 ! ! R21 R(15,22) 1.0773 -DE/DX = 0.0 ! ! R22 R(16,21) 1.3929 -DE/DX = 0.0 ! ! R23 R(16,23) 1.0773 -DE/DX = 0.0 ! ! R24 R(17,18) 1.098 -DE/DX = 0.0 ! ! R25 R(17,19) 1.0987 -DE/DX = 0.0 ! ! R26 R(17,20) 1.4244 -DE/DX = 0.0 ! ! R27 R(17,21) 1.4244 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.4537 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7792 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.2861 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.4542 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7792 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.2857 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.2517 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.222 -DE/DX = 0.0 ! ! A9 A(2,3,16) 98.9696 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.5328 -DE/DX = 0.0 ! ! A11 A(4,3,16) 93.7192 -DE/DX = 0.0 ! ! A12 A(9,3,16) 99.6544 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.7303 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.4913 -DE/DX = 0.0 ! ! A15 A(3,4,13) 107.6864 -DE/DX = 0.0 ! ! A16 A(5,4,10) 111.665 -DE/DX = 0.0 ! ! A17 A(5,4,13) 109.2794 -DE/DX = 0.0 ! ! A18 A(10,4,13) 105.6691 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.7308 -DE/DX = 0.0 ! ! A20 A(4,5,11) 111.6645 -DE/DX = 0.0 ! ! A21 A(4,5,14) 109.2791 -DE/DX = 0.0 ! ! A22 A(6,5,11) 109.4931 -DE/DX = 0.0 ! ! A23 A(6,5,14) 107.6845 -DE/DX = 0.0 ! ! A24 A(11,5,14) 105.6693 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.2497 -DE/DX = 0.0 ! ! A26 A(1,6,12) 119.2224 -DE/DX = 0.0 ! ! A27 A(1,6,15) 98.9713 -DE/DX = 0.0 ! ! A28 A(5,6,12) 115.5326 -DE/DX = 0.0 ! ! A29 A(5,6,15) 93.7247 -DE/DX = 0.0 ! ! A30 A(12,6,15) 99.651 -DE/DX = 0.0 ! ! A31 A(4,10,19) 123.5184 -DE/DX = 0.0 ! ! A32 A(5,11,19) 123.5128 -DE/DX = 0.0 ! ! A33 A(6,15,16) 106.817 -DE/DX = 0.0 ! ! A34 A(6,15,20) 106.8862 -DE/DX = 0.0 ! ! A35 A(6,15,22) 88.4752 -DE/DX = 0.0 ! ! A36 A(16,15,20) 108.9928 -DE/DX = 0.0 ! ! A37 A(16,15,22) 127.1116 -DE/DX = 0.0 ! ! A38 A(20,15,22) 114.2778 -DE/DX = 0.0 ! ! A39 A(3,16,15) 106.8157 -DE/DX = 0.0 ! ! A40 A(3,16,21) 106.8874 -DE/DX = 0.0 ! ! A41 A(3,16,23) 88.4736 -DE/DX = 0.0 ! ! A42 A(15,16,21) 108.9925 -DE/DX = 0.0 ! ! A43 A(15,16,23) 127.1127 -DE/DX = 0.0 ! ! A44 A(21,16,23) 114.2782 -DE/DX = 0.0 ! ! A45 A(18,17,19) 110.06 -DE/DX = 0.0 ! ! A46 A(18,17,20) 109.7872 -DE/DX = 0.0 ! ! A47 A(18,17,21) 109.7873 -DE/DX = 0.0 ! ! A48 A(19,17,20) 109.887 -DE/DX = 0.0 ! ! A49 A(19,17,21) 109.887 -DE/DX = 0.0 ! ! A50 A(20,17,21) 107.3908 -DE/DX = 0.0 ! ! A51 A(10,19,11) 60.4717 -DE/DX = 0.0 ! ! A52 A(10,19,17) 104.4939 -DE/DX = 0.0 ! ! A53 A(11,19,17) 104.4984 -DE/DX = 0.0 ! ! A54 A(15,20,17) 106.8829 -DE/DX = 0.0 ! ! A55 A(16,21,17) 106.883 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0006 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 166.1627 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -166.1611 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.001 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 34.432 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -171.6778 -DE/DX = 0.0 ! ! D7 D(2,1,6,15) -65.2513 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -159.4787 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -5.5885 -DE/DX = 0.0 ! ! D10 D(7,1,6,15) 100.838 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -34.4291 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 171.6764 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) 65.247 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 159.4811 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 5.5865 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) -100.8428 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 32.6075 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 157.5587 -DE/DX = 0.0 ! ! D19 D(2,3,4,13) -88.0114 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -172.5804 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -47.6292 -DE/DX = 0.0 ! ! D22 D(9,3,4,13) 66.8007 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) -70.03 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) 54.9212 -DE/DX = 0.0 ! ! D25 D(16,3,4,13) 169.3511 -DE/DX = 0.0 ! ! D26 D(2,3,16,15) -56.5212 -DE/DX = 0.0 ! ! D27 D(2,3,16,21) -173.0759 -DE/DX = 0.0 ! ! D28 D(2,3,16,23) 71.9783 -DE/DX = 0.0 ! ! D29 D(4,3,16,15) 64.9031 -DE/DX = 0.0 ! ! D30 D(4,3,16,21) -51.6515 -DE/DX = 0.0 ! ! D31 D(4,3,16,23) -166.5973 -DE/DX = 0.0 ! ! D32 D(9,3,16,15) -178.4045 -DE/DX = 0.0 ! ! D33 D(9,3,16,21) 65.0408 -DE/DX = 0.0 ! ! D34 D(9,3,16,23) -49.905 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0073 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 123.7669 -DE/DX = 0.0 ! ! D37 D(3,4,5,14) -119.693 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -123.7499 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0097 -DE/DX = 0.0 ! ! D40 D(10,4,5,14) 116.5498 -DE/DX = 0.0 ! ! D41 D(13,4,5,6) 119.7099 -DE/DX = 0.0 ! ! D42 D(13,4,5,11) -116.5306 -DE/DX = 0.0 ! ! D43 D(13,4,5,14) 0.0095 -DE/DX = 0.0 ! ! D44 D(3,4,10,19) -101.4916 -DE/DX = 0.0 ! ! D45 D(5,4,10,19) 24.0746 -DE/DX = 0.0 ! ! D46 D(13,4,10,19) 142.7869 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) -32.619 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) 172.5728 -DE/DX = 0.0 ! ! D49 D(4,5,6,15) 70.0235 -DE/DX = 0.0 ! ! D50 D(11,5,6,1) -157.5713 -DE/DX = 0.0 ! ! D51 D(11,5,6,12) 47.6206 -DE/DX = 0.0 ! ! D52 D(11,5,6,15) -54.9288 -DE/DX = 0.0 ! ! D53 D(14,5,6,1) 87.9986 -DE/DX = 0.0 ! ! D54 D(14,5,6,12) -66.8095 -DE/DX = 0.0 ! ! D55 D(14,5,6,15) -169.3589 -DE/DX = 0.0 ! ! D56 D(4,5,11,19) -24.0875 -DE/DX = 0.0 ! ! D57 D(6,5,11,19) 101.4802 -DE/DX = 0.0 ! ! D58 D(14,5,11,19) -142.7994 -DE/DX = 0.0 ! ! D59 D(1,6,15,16) 56.5238 -DE/DX = 0.0 ! ! D60 D(1,6,15,20) 173.0789 -DE/DX = 0.0 ! ! D61 D(1,6,15,22) -71.9754 -DE/DX = 0.0 ! ! D62 D(5,6,15,16) -64.9001 -DE/DX = 0.0 ! ! D63 D(5,6,15,20) 51.655 -DE/DX = 0.0 ! ! D64 D(5,6,15,22) 166.6007 -DE/DX = 0.0 ! ! D65 D(12,6,15,16) 178.4069 -DE/DX = 0.0 ! ! D66 D(12,6,15,20) -65.038 -DE/DX = 0.0 ! ! D67 D(12,6,15,22) 49.9077 -DE/DX = 0.0 ! ! D68 D(4,10,19,11) -26.0319 -DE/DX = 0.0 ! ! D69 D(4,10,19,17) 72.639 -DE/DX = 0.0 ! ! D70 D(5,11,19,10) 26.0375 -DE/DX = 0.0 ! ! D71 D(5,11,19,17) -72.6258 -DE/DX = 0.0 ! ! D72 D(6,15,16,3) -0.0009 -DE/DX = 0.0 ! ! D73 D(6,15,16,21) 115.1471 -DE/DX = 0.0 ! ! D74 D(6,15,16,23) -101.174 -DE/DX = 0.0 ! ! D75 D(20,15,16,3) -115.1482 -DE/DX = 0.0 ! ! D76 D(20,15,16,21) -0.0003 -DE/DX = 0.0 ! ! D77 D(20,15,16,23) 143.6786 -DE/DX = 0.0 ! ! D78 D(22,15,16,3) 101.1749 -DE/DX = 0.0 ! ! D79 D(22,15,16,21) -143.6771 -DE/DX = 0.0 ! ! D80 D(22,15,16,23) 0.0018 -DE/DX = 0.0 ! ! D81 D(6,15,20,17) -109.4427 -DE/DX = 0.0 ! ! D82 D(16,15,20,17) 5.66 -DE/DX = 0.0 ! ! D83 D(22,15,20,17) 154.4487 -DE/DX = 0.0 ! ! D84 D(3,16,21,17) 109.4421 -DE/DX = 0.0 ! ! D85 D(15,16,21,17) -5.6595 -DE/DX = 0.0 ! ! D86 D(23,16,21,17) -154.4503 -DE/DX = 0.0 ! ! D87 D(18,17,19,10) 148.6595 -DE/DX = 0.0 ! ! D88 D(18,17,19,11) -148.6601 -DE/DX = 0.0 ! ! D89 D(20,17,19,10) -90.3205 -DE/DX = 0.0 ! ! D90 D(20,17,19,11) -27.64 -DE/DX = 0.0 ! ! D91 D(21,17,19,10) 27.6394 -DE/DX = 0.0 ! ! D92 D(21,17,19,11) 90.3198 -DE/DX = 0.0 ! ! D93 D(18,17,20,15) -128.3818 -DE/DX = 0.0 ! ! D94 D(19,17,20,15) 110.4343 -DE/DX = 0.0 ! ! D95 D(21,17,20,15) -9.0618 -DE/DX = 0.0 ! ! D96 D(18,17,21,16) 128.3816 -DE/DX = 0.0 ! ! D97 D(19,17,21,16) -110.4345 -DE/DX = 0.0 ! ! D98 D(20,17,21,16) 9.0617 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118615 -0.702419 -0.657909 2 6 0 -2.118181 0.705334 -0.656213 3 6 0 -1.175665 1.364768 0.118051 4 6 0 -0.729023 0.777605 1.441432 5 6 0 -0.729602 -0.780570 1.439592 6 6 0 -1.176510 -1.364286 0.114774 7 1 0 -2.684363 -1.241846 -1.415102 8 1 0 -2.683610 1.246932 -1.412094 9 1 0 -1.073067 2.445020 0.025283 10 1 0 0.254090 1.181379 1.707284 11 1 0 0.253169 -1.185694 1.704656 12 1 0 -1.074580 -2.444376 0.019433 13 1 0 -1.418208 1.139771 2.216939 14 1 0 -1.419188 -1.144049 2.214129 15 6 0 0.739598 -0.693715 -0.999083 16 6 0 0.740091 0.695504 -0.997433 17 6 0 2.431539 -0.001297 0.334893 18 1 0 3.508279 -0.001424 0.119868 19 1 0 2.264092 -0.002532 1.420725 20 8 0 1.822756 -1.148308 -0.250565 21 8 0 1.823570 1.147540 -0.247831 22 1 0 0.459464 -1.342642 -1.812059 23 1 0 0.460398 1.346576 -1.808844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407755 0.000000 3 C 2.400944 1.386605 0.000000 4 C 2.920389 2.516962 1.515120 0.000000 5 C 2.516937 2.920353 2.558891 1.558177 0.000000 6 C 1.386603 2.400936 2.729057 2.558899 1.515121 7 H 1.088299 2.165176 3.379522 4.007659 3.490436 8 H 2.165176 1.088299 2.151540 3.490457 4.007621 9 H 3.386191 2.140842 1.089070 2.214523 3.538738 10 H 3.843509 3.382367 2.145575 1.095546 2.211007 11 H 3.382399 3.843565 3.326220 2.211002 1.095547 12 H 2.140844 3.386189 3.811762 3.538737 2.214523 13 H 3.485539 2.988929 2.124802 1.098887 2.183153 14 H 2.988785 3.485350 3.278263 2.183150 1.098887 15 C 2.878516 3.200281 3.025487 3.205892 2.848373 16 C 3.200260 2.878585 2.315673 2.848350 3.205914 17 C 4.709685 4.709732 3.863299 3.438062 3.438087 18 H 5.723483 5.723535 4.879120 4.506455 4.506482 19 H 4.900886 4.900925 3.924080 3.093183 3.093203 20 O 3.987373 4.373959 3.929625 3.617121 3.083244 21 O 4.373938 3.987446 3.029268 3.083211 3.617139 22 H 2.896280 3.489189 3.705272 4.061176 3.507569 23 H 3.489175 2.896346 2.527836 3.507527 4.061181 6 7 8 9 10 6 C 0.000000 7 H 2.151543 0.000000 8 H 3.379518 2.488781 0.000000 9 H 3.811761 4.273636 2.468869 0.000000 10 H 3.326126 4.925020 4.285428 2.487421 0.000000 11 H 2.145600 4.285457 4.925086 4.214413 2.367074 12 H 1.089070 2.468880 4.273641 4.889400 4.214298 13 H 3.278386 4.524043 3.844815 2.574131 1.748731 14 H 2.124779 3.844678 4.523830 4.218087 2.909358 15 C 2.315559 3.492425 3.956645 3.766528 3.328080 16 C 3.025409 3.956597 3.492528 2.719246 2.790656 17 C 3.863186 5.547423 5.547503 4.285159 2.832572 18 H 4.879002 6.499507 6.499599 5.194493 3.809023 19 H 3.923981 5.836525 5.836590 4.367425 2.350291 20 O 3.029144 4.656073 5.233895 4.623190 3.423641 21 O 3.929533 5.233847 4.656185 3.185679 2.507366 22 H 2.527759 3.170392 4.092039 4.480051 4.335739 23 H 3.705206 4.092003 3.170509 2.630991 3.526047 11 12 13 14 15 11 H 0.000000 12 H 2.487404 0.000000 13 H 2.909247 4.218201 0.000000 14 H 1.748735 2.574159 2.283822 0.000000 15 C 2.790853 2.719087 4.284926 3.897164 0.000000 16 C 3.328255 3.766417 3.897154 4.284923 1.389220 17 C 2.832727 4.284977 4.434489 4.434581 2.263095 18 H 3.809172 5.194295 5.474514 5.474619 3.065438 19 H 2.350383 4.367260 3.936769 3.936890 2.942327 20 O 2.507567 3.185475 4.672015 4.072460 1.392898 21 O 3.423791 4.623047 4.072379 4.672056 2.264861 22 H 3.526256 2.630869 5.091252 4.447354 1.077271 23 H 4.335899 4.479964 4.447343 5.091205 2.212793 16 17 18 19 20 16 C 0.000000 17 C 2.263100 0.000000 18 H 3.065441 1.098000 0.000000 19 H 2.942332 1.098668 1.800064 0.000000 20 O 2.264865 1.424433 2.072088 2.073834 0.000000 21 O 1.392898 1.424437 2.072092 2.073838 2.295849 22 H 2.212783 3.209002 3.850517 3.937445 2.081969 23 H 1.077271 3.209014 3.850534 3.937451 3.241712 21 22 23 21 O 0.000000 22 H 3.241697 0.000000 23 H 2.081974 2.689220 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 -2.109608 -0.703965 -0.726637 2 6 0 -2.109678 0.703789 -0.726708 3 6 0 -1.194104 1.364532 0.078163 4 6 0 -0.792301 0.779189 1.416638 5 6 0 -0.792325 -0.778988 1.416750 6 6 0 -1.193972 -1.364524 0.078312 7 1 0 -2.649245 -1.244544 -1.501853 8 1 0 -2.649384 1.244236 -1.501968 9 1 0 -1.088769 2.444703 -0.012447 10 1 0 0.181127 1.183649 1.715086 11 1 0 0.181045 -1.183425 1.715422 12 1 0 -1.088533 -2.444696 -0.012161 13 1 0 -1.507443 1.142078 2.167927 14 1 0 -1.507603 -1.141744 2.167974 15 6 0 0.758508 -0.694660 -0.970934 16 6 0 0.758505 0.694559 -0.971025 17 6 0 2.404133 0.000037 0.418640 18 1 0 3.487530 0.000028 0.240164 19 1 0 2.200048 0.000103 1.498186 20 8 0 1.815867 -1.147925 -0.185627 21 8 0 1.815861 1.147924 -0.185770 22 1 0 0.506243 -1.344707 -1.792100 23 1 0 0.506215 1.344514 -1.792257 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100682 1.0127424 0.9486808 ********************************************************************** 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 0.14424 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 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81070 0.82848 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 1.09209 1.09920 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15186 1.18945 1.20405 1.25127 1.26440 Alpha virt. eigenvalues -- 1.36727 1.37045 1.39833 1.42707 1.43216 Alpha virt. eigenvalues -- 1.43859 1.47574 1.49204 1.52643 1.58529 Alpha virt. eigenvalues -- 1.63998 1.66109 1.72044 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93561 1.95825 1.97652 1.97837 Alpha virt. eigenvalues -- 1.98102 2.00054 2.01937 2.04159 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14082 2.16022 2.23011 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27989 2.29194 2.30960 2.31854 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52226 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76593 2.80389 2.86686 2.87994 2.94457 Alpha virt. eigenvalues -- 3.10577 3.13119 4.00623 4.10577 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36206 4.37018 4.44858 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S -0.00002 0.00002 -0.00002 -0.00009 0.00004 2 2S -0.00008 0.00008 -0.00007 -0.00010 0.00006 3 2PX 0.00000 0.00000 -0.00002 -0.00007 0.00005 4 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00000 5 2PZ 0.00000 -0.00002 0.00001 0.00003 0.00001 6 3S 0.00092 -0.00073 0.00019 0.00040 0.00110 7 3PX 0.00037 -0.00028 0.00024 -0.00002 0.00054 8 3PY 0.00026 0.00005 0.00025 -0.00017 0.00035 9 3PZ 0.00026 -0.00012 0.00019 -0.00007 0.00056 10 4XX -0.00001 0.00000 -0.00001 -0.00006 0.00003 11 4YY -0.00001 0.00002 -0.00003 -0.00006 0.00005 12 4ZZ -0.00002 0.00004 -0.00003 -0.00007 0.00004 13 4XY 0.00001 0.00001 0.00001 -0.00002 0.00001 14 4XZ 0.00001 -0.00002 0.00002 0.00000 -0.00001 15 4YZ -0.00001 0.00000 0.00000 -0.00006 0.00006 16 2 C 1S 0.00002 0.00001 -0.00002 -0.00008 -0.00004 17 2S 0.00011 0.00004 -0.00007 -0.00010 -0.00006 18 2PX 0.00001 0.00000 -0.00002 -0.00007 -0.00005 19 2PY 0.00000 -0.00001 0.00005 0.00001 0.00000 20 2PZ -0.00001 -0.00002 0.00001 0.00003 -0.00001 21 3S -0.00115 -0.00024 0.00019 0.00041 -0.00110 22 3PX -0.00046 -0.00008 0.00024 -0.00002 -0.00054 23 3PY 0.00021 -0.00016 -0.00025 0.00017 0.00035 24 3PZ -0.00028 0.00000 0.00019 -0.00007 -0.00057 25 4XX 0.00001 0.00000 -0.00001 -0.00006 -0.00003 26 4YY 0.00002 0.00001 -0.00003 -0.00006 -0.00005 27 4ZZ 0.00004 0.00002 -0.00003 -0.00007 -0.00004 28 4XY 0.00000 -0.00001 -0.00001 0.00002 0.00001 29 4XZ -0.00002 -0.00001 0.00002 0.00000 0.00001 30 4YZ -0.00001 0.00000 0.00000 0.00006 0.00006 31 3 C 1S -0.00002 -0.00001 0.00004 -0.00011 -0.00022 32 2S -0.00014 -0.00005 0.00012 -0.00041 -0.00085 33 2PX 0.00001 0.00002 0.00003 -0.00010 -0.00008 34 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 35 2PZ 0.00000 0.00001 0.00003 -0.00003 -0.00010 36 3S 0.00113 0.00022 -0.00079 0.00148 0.00369 37 3PX -0.00002 -0.00013 -0.00019 0.00090 0.00076 38 3PY -0.00049 -0.00003 0.00067 -0.00036 -0.00137 39 3PZ -0.00004 -0.00023 -0.00037 0.00000 -0.00002 40 4XX 0.00002 0.00002 0.00004 -0.00005 -0.00013 41 4YY -0.00002 -0.00001 0.00004 -0.00020 -0.00028 42 4ZZ -0.00002 0.00000 0.00003 -0.00013 -0.00020 43 4XY 0.00001 0.00001 0.00002 -0.00007 -0.00010 44 4XZ 0.00002 0.00000 -0.00003 -0.00009 -0.00012 45 4YZ 0.00000 0.00001 0.00002 0.00003 0.00005 46 4 C 1S 0.00000 -0.00001 -0.00002 -0.00010 -0.00014 47 2S 0.00001 -0.00006 -0.00005 -0.00012 -0.00029 48 2PX 0.00003 -0.00001 -0.00006 -0.00013 -0.00015 49 2PY -0.00001 0.00001 0.00004 0.00004 -0.00001 50 2PZ -0.00003 -0.00002 0.00000 0.00020 0.00028 51 3S -0.00028 0.00041 0.00051 -0.00023 0.00029 52 3PX 0.00007 0.00010 0.00002 0.00054 0.00141 53 3PY 0.00020 0.00004 0.00001 -0.00019 -0.00084 54 3PZ 0.00046 -0.00002 -0.00041 -0.00027 -0.00056 55 4XX 0.00003 -0.00001 -0.00003 -0.00006 -0.00011 56 4YY 0.00000 -0.00001 -0.00002 -0.00010 -0.00010 57 4ZZ -0.00001 -0.00002 0.00002 -0.00011 -0.00016 58 4XY 0.00000 0.00000 0.00002 0.00001 -0.00005 59 4XZ -0.00003 -0.00001 0.00003 0.00001 0.00003 60 4YZ -0.00001 0.00000 -0.00001 -0.00004 0.00003 61 5 C 1S -0.00001 -0.00001 -0.00002 -0.00010 0.00014 62 2S -0.00004 -0.00004 -0.00005 -0.00012 0.00029 63 2PX -0.00003 0.00001 -0.00006 -0.00013 0.00015 64 2PY -0.00001 -0.00001 -0.00004 -0.00004 -0.00001 65 2PZ 0.00002 -0.00003 0.00000 0.00020 -0.00027 66 3S 0.00043 0.00024 0.00051 -0.00023 -0.00029 67 3PX -0.00001 0.00012 0.00002 0.00054 -0.00141 68 3PY 0.00016 -0.00012 -0.00001 0.00019 -0.00084 69 3PZ -0.00042 0.00019 -0.00041 -0.00027 0.00056 70 4XX -0.00003 0.00000 -0.00003 -0.00006 0.00011 71 4YY 0.00000 -0.00001 -0.00002 -0.00010 0.00010 72 4ZZ 0.00000 -0.00003 0.00002 -0.00011 0.00016 73 4XY 0.00000 0.00000 -0.00002 -0.00001 -0.00005 74 4XZ 0.00002 -0.00002 0.00003 0.00001 -0.00003 75 4YZ -0.00001 0.00000 0.00001 0.00004 0.00003 76 6 C 1S 0.00002 -0.00002 0.00004 -0.00011 0.00022 77 2S 0.00011 -0.00011 0.00012 -0.00041 0.00085 78 2PX 0.00001 0.00002 0.00003 -0.00010 0.00008 79 2PY 0.00000 0.00000 0.00006 -0.00008 0.00015 80 2PZ 0.00000 0.00001 0.00003 -0.00003 0.00010 81 3S -0.00091 0.00070 -0.00079 0.00149 -0.00369 82 3PX -0.00004 -0.00012 -0.00019 0.00090 -0.00076 83 3PY -0.00042 0.00025 -0.00067 0.00037 -0.00137 84 3PZ -0.00007 -0.00023 -0.00037 0.00000 0.00002 85 4XX -0.00001 0.00002 0.00004 -0.00005 0.00013 86 4YY 0.00001 -0.00001 0.00004 -0.00020 0.00028 87 4ZZ 0.00001 -0.00001 0.00003 -0.00013 0.00020 88 4XY 0.00000 -0.00002 -0.00002 0.00007 -0.00010 89 4XZ -0.00001 0.00000 -0.00003 -0.00009 0.00012 90 4YZ -0.00001 -0.00001 -0.00002 -0.00003 0.00005 91 7 H 1S 0.00000 0.00002 0.00003 0.00001 0.00002 92 2S 0.00010 -0.00001 0.00012 -0.00020 0.00028 93 8 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00002 94 2S -0.00009 0.00003 0.00012 -0.00020 -0.00028 95 9 H 1S -0.00001 -0.00001 -0.00002 -0.00006 -0.00005 96 2S 0.00010 0.00000 -0.00025 -0.00007 0.00001 97 10 H 1S 0.00010 0.00002 -0.00007 -0.00004 -0.00018 98 2S -0.00037 -0.00024 0.00010 -0.00027 -0.00023 99 11 H 1S -0.00008 0.00006 -0.00007 -0.00004 0.00018 100 2S 0.00022 -0.00038 0.00010 -0.00027 0.00023 101 12 H 1S 0.00000 -0.00001 -0.00002 -0.00006 0.00005 102 2S -0.00009 0.00005 -0.00025 -0.00007 -0.00001 103 13 H 1S -0.00003 -0.00001 0.00001 0.00005 0.00013 104 2S -0.00012 0.00000 0.00012 0.00049 0.00083 105 14 H 1S 0.00002 -0.00003 0.00001 0.00005 -0.00013 106 2S 0.00011 -0.00006 0.00012 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0.00002 0.00060 0.00067 127 3S -0.00205 -0.00094 0.00089 -0.00713 -0.01900 128 3PX -0.00109 -0.00021 0.00066 0.00005 -0.00024 129 3PY -0.00052 -0.00038 -0.00057 -0.00048 0.00480 130 3PZ -0.00096 -0.00009 0.00080 -0.00080 -0.00265 131 4XX 0.00012 0.00003 0.00007 -0.00638 -0.00612 132 4YY 0.00014 -0.00004 -0.00003 -0.00644 -0.00590 133 4ZZ 0.00007 0.00000 -0.00003 -0.00634 -0.00605 134 4XY 0.00005 0.00006 -0.00004 0.00009 -0.00002 135 4XZ 0.00007 0.00002 0.00018 0.00019 0.00019 136 4YZ 0.00004 0.00006 0.00000 -0.00007 -0.00001 137 17 C 1S 0.00000 0.00002 0.99303 0.00001 0.00000 138 2S 0.00008 0.00034 0.04864 -0.00058 0.00000 139 2PX -0.00004 -0.00016 -0.00077 -0.00008 0.00000 140 2PY 0.00041 -0.00010 0.00000 0.00000 -0.00008 141 2PZ -0.00005 -0.00020 -0.00067 -0.00010 0.00000 142 3S -0.00066 -0.00278 -0.01350 0.00274 0.00000 143 3PX 0.00010 0.00041 0.00060 -0.00136 0.00000 144 3PY -0.00111 0.00026 0.00000 0.00000 -0.00025 145 3PZ 0.00013 0.00056 -0.00001 -0.00099 0.00000 146 4XX 0.00002 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0.10062 0.12396 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.70501 3 2PX 0.64895 4 2PY 0.74795 5 2PZ 0.68316 6 3S 0.50002 7 3PX 0.32196 8 3PY 0.20203 9 3PZ 0.30110 10 4XX -0.01176 11 4YY 0.00155 12 4ZZ -0.00528 13 4XY 0.00869 14 4XZ 0.00540 15 4YZ 0.00997 16 2 C 1S 1.99191 17 2S 0.70501 18 2PX 0.64895 19 2PY 0.74796 20 2PZ 0.68315 21 3S 0.50002 22 3PX 0.32197 23 3PY 0.20203 24 3PZ 0.30110 25 4XX -0.01176 26 4YY 0.00155 27 4ZZ -0.00528 28 4XY 0.00869 29 4XZ 0.00540 30 4YZ 0.00997 31 3 C 1S 1.99262 32 2S 0.70383 33 2PX 0.61235 34 2PY 0.72536 35 2PZ 0.68244 36 3S 0.59619 37 3PX 0.32768 38 3PY 0.24310 39 3PZ 0.25795 40 4XX -0.01515 41 4YY 0.01157 42 4ZZ -0.00535 43 4XY 0.00395 44 4XZ 0.00662 45 4YZ 0.00631 46 4 C 1S 1.99220 47 2S 0.68132 48 2PX 0.72499 49 2PY 0.68460 50 2PZ 0.69614 51 3S 0.58935 52 3PX 0.33284 53 3PY 0.27010 54 3PZ 0.28727 55 4XX 0.00505 56 4YY -0.00217 57 4ZZ -0.00062 58 4XY 0.00716 59 4XZ 0.00968 60 4YZ 0.00762 61 5 C 1S 1.99220 62 2S 0.68132 63 2PX 0.72499 64 2PY 0.68460 65 2PZ 0.69614 66 3S 0.58934 67 3PX 0.33283 68 3PY 0.27009 69 3PZ 0.28728 70 4XX 0.00505 71 4YY -0.00217 72 4ZZ -0.00062 73 4XY 0.00716 74 4XZ 0.00969 75 4YZ 0.00762 76 6 C 1S 1.99262 77 2S 0.70383 78 2PX 0.61236 79 2PY 0.72535 80 2PZ 0.68244 81 3S 0.59620 82 3PX 0.32767 83 3PY 0.24311 84 3PZ 0.25795 85 4XX -0.01515 86 4YY 0.01157 87 4ZZ -0.00535 88 4XY 0.00395 89 4XZ 0.00662 90 4YZ 0.00631 91 7 H 1S 0.53307 92 2S 0.35110 93 8 H 1S 0.53307 94 2S 0.35110 95 9 H 1S 0.53359 96 2S 0.34361 97 10 H 1S 0.53199 98 2S 0.32147 99 11 H 1S 0.53199 100 2S 0.32147 101 12 H 1S 0.53359 102 2S 0.34361 103 13 H 1S 0.52953 104 2S 0.32409 105 14 H 1S 0.52953 106 2S 0.32409 107 15 C 1S 1.99219 108 2S 0.70394 109 2PX 0.59317 110 2PY 0.75710 111 2PZ 0.65429 112 3S 0.49498 113 3PX 0.25386 114 3PY 0.17399 115 3PZ 0.26762 116 4XX -0.00743 117 4YY 0.00527 118 4ZZ -0.00003 119 4XY 0.01112 120 4XZ 0.01091 121 4YZ 0.01425 122 16 C 1S 1.99219 123 2S 0.70394 124 2PX 0.59317 125 2PY 0.75708 126 2PZ 0.65430 127 3S 0.49498 128 3PX 0.25387 129 3PY 0.17399 130 3PZ 0.26762 131 4XX -0.00743 132 4YY 0.00526 133 4ZZ -0.00003 134 4XY 0.01112 135 4XZ 0.01091 136 4YZ 0.01425 137 17 C 1S 1.99193 138 2S 0.70992 139 2PX 0.73001 140 2PY 0.53059 141 2PZ 0.72493 142 3S 0.45533 143 3PX 0.24764 144 3PY 0.09849 145 3PZ 0.23701 146 4XX 0.01406 147 4YY 0.00335 148 4ZZ 0.01373 149 4XY 0.01768 150 4XZ 0.00681 151 4YZ 0.01937 152 18 H 1S 0.54013 153 2S 0.30934 154 19 H 1S 0.54160 155 2S 0.31784 156 20 O 1S 1.99234 157 2S 0.89932 158 2PX 0.93697 159 2PY 0.96356 160 2PZ 1.01237 161 3S 1.00625 162 3PX 0.52122 163 3PY 0.55960 164 3PZ 0.56880 165 4XX 0.00128 166 4YY -0.00122 167 4ZZ -0.00484 168 4XY 0.00765 169 4XZ 0.00371 170 4YZ 0.00696 171 21 O 1S 1.99234 172 2S 0.89932 173 2PX 0.93697 174 2PY 0.96357 175 2PZ 1.01235 176 3S 1.00625 177 3PX 0.52122 178 3PY 0.55961 179 3PZ 0.56878 180 4XX 0.00128 181 4YY -0.00122 182 4ZZ -0.00484 183 4XY 0.00766 184 4XZ 0.00371 185 4YZ 0.00696 186 22 H 1S 0.52970 187 2S 0.30213 188 23 H 1S 0.52970 189 2S 0.30213 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906248 0.509928 -0.043944 -0.031231 -0.023518 0.553410 2 C 0.509928 4.906214 0.553427 -0.023519 -0.031230 -0.043944 3 C -0.043944 0.553427 4.999258 0.374478 -0.033025 -0.022710 4 C -0.031231 -0.023519 0.374478 5.060590 0.333679 -0.033022 5 C -0.023518 -0.031230 -0.033025 0.333679 5.060581 0.374475 6 C 0.553410 -0.043944 -0.022710 -0.033022 0.374475 4.999279 7 H 0.367131 -0.051750 0.006077 -0.000156 0.005698 -0.052128 8 H -0.051751 0.367130 -0.052127 0.005698 -0.000156 0.006077 9 H 0.007379 -0.042415 0.361913 -0.051200 0.005215 0.000137 10 H 0.001074 0.003492 -0.033818 0.352744 -0.027674 0.001388 11 H 0.003493 0.001073 0.001389 -0.027676 0.352749 -0.033814 12 H -0.042416 0.007379 0.000137 0.005215 -0.051199 0.361914 13 H 0.001687 -0.005862 -0.039433 0.375819 -0.034061 0.002385 14 H -0.005864 0.001688 0.002383 -0.034060 0.375820 -0.039436 15 C -0.016900 -0.022832 -0.006324 -0.014420 -0.004123 0.109663 16 C -0.022837 -0.016889 0.109653 -0.004118 -0.014422 -0.006324 17 C -0.000126 -0.000126 0.000261 -0.000448 -0.000448 0.000261 18 H 0.000006 0.000006 -0.000074 0.000065 0.000065 -0.000074 19 H -0.000062 -0.000062 0.000714 0.000523 0.000522 0.000714 20 O 0.000580 0.000474 -0.000388 0.000320 -0.004496 -0.010798 21 O 0.000474 0.000580 -0.010795 -0.004500 0.000321 -0.000389 22 H -0.004215 0.002106 0.001041 0.000286 0.000461 -0.018629 23 H 0.002106 -0.004214 -0.018624 0.000461 0.000286 0.001041 7 8 9 10 11 12 1 C 0.367131 -0.051751 0.007379 0.001074 0.003493 -0.042416 2 C -0.051750 0.367130 -0.042415 0.003492 0.001073 0.007379 3 C 0.006077 -0.052127 0.361913 -0.033818 0.001389 0.000137 4 C -0.000156 0.005698 -0.051200 0.352744 -0.027676 0.005215 5 C 0.005698 -0.000156 0.005215 -0.027674 0.352749 -0.051199 6 C -0.052128 0.006077 0.000137 0.001388 -0.033814 0.361914 7 H 0.624219 -0.007408 -0.000145 0.000017 -0.000199 -0.007994 8 H -0.007408 0.624220 -0.007995 -0.000199 0.000017 -0.000145 9 H -0.000145 -0.007995 0.613634 -0.000665 -0.000156 -0.000004 10 H 0.000017 -0.000199 -0.000665 0.605947 -0.012412 -0.000156 11 H -0.000199 0.000017 -0.000156 -0.012412 0.605942 -0.000667 12 H -0.007994 -0.000145 -0.000004 -0.000156 -0.000667 0.613633 13 H -0.000001 -0.000050 -0.000657 -0.042570 0.004405 -0.000112 14 H -0.000050 -0.000001 -0.000112 0.004405 -0.042568 -0.000656 15 C 0.000631 -0.000074 0.001099 0.000553 -0.010505 -0.008904 16 C -0.000074 0.000631 -0.008901 -0.010511 0.000553 0.001100 17 C 0.000000 0.000000 -0.000038 -0.000292 -0.000291 -0.000038 18 H 0.000000 0.000000 0.000000 0.000259 0.000259 0.000000 19 H 0.000000 0.000000 0.000009 -0.001804 -0.001802 0.000009 20 O -0.000014 0.000001 -0.000011 0.000124 0.013077 0.000524 21 O 0.000001 -0.000014 0.000523 0.013083 0.000124 -0.000011 22 H 0.000298 0.000020 -0.000034 -0.000050 0.000522 -0.000380 23 H 0.000020 0.000298 -0.000380 0.000522 -0.000050 -0.000034 13 14 15 16 17 18 1 C 0.001687 -0.005864 -0.016900 -0.022837 -0.000126 0.000006 2 C -0.005862 0.001688 -0.022832 -0.016889 -0.000126 0.000006 3 C -0.039433 0.002383 -0.006324 0.109653 0.000261 -0.000074 4 C 0.375819 -0.034060 -0.014420 -0.004118 -0.000448 0.000065 5 C -0.034061 0.375820 -0.004123 -0.014422 -0.000448 0.000065 6 C 0.002385 -0.039436 0.109663 -0.006324 0.000261 -0.000074 7 H -0.000001 -0.000050 0.000631 -0.000074 0.000000 0.000000 8 H -0.000050 -0.000001 -0.000074 0.000631 0.000000 0.000000 9 H -0.000657 -0.000112 0.001099 -0.008901 -0.000038 0.000000 10 H -0.042570 0.004405 0.000553 -0.010511 -0.000292 0.000259 11 H 0.004405 -0.042568 -0.010505 0.000553 -0.000291 0.000259 12 H -0.000112 -0.000656 -0.008904 0.001100 -0.000038 0.000000 13 H 0.602097 -0.012447 0.000341 0.002064 -0.000014 -0.000002 14 H -0.012447 0.602094 0.002064 0.000341 -0.000014 -0.000002 15 C 0.000341 0.002064 4.923716 0.490223 -0.058175 0.003982 16 C 0.002064 0.000341 0.490223 4.923718 -0.058175 0.003982 17 C -0.000014 -0.000014 -0.058175 -0.058175 4.669062 0.366223 18 H -0.000002 -0.000002 0.003982 0.003982 0.366223 0.618311 19 H 0.000088 0.000088 0.004887 0.004887 0.360623 -0.072754 20 O -0.000028 0.000029 0.230645 -0.039175 0.255655 -0.035474 21 O 0.000029 -0.000028 -0.039176 0.230647 0.255653 -0.035473 22 H 0.000003 -0.000059 0.381031 -0.042178 0.005649 0.000081 23 H -0.000059 0.000003 -0.042178 0.381030 0.005649 0.000081 19 20 21 22 23 1 C -0.000062 0.000580 0.000474 -0.004215 0.002106 2 C -0.000062 0.000474 0.000580 0.002106 -0.004214 3 C 0.000714 -0.000388 -0.010795 0.001041 -0.018624 4 C 0.000523 0.000320 -0.004500 0.000286 0.000461 5 C 0.000522 -0.004496 0.000321 0.000461 0.000286 6 C 0.000714 -0.010798 -0.000389 -0.018629 0.001041 7 H 0.000000 -0.000014 0.000001 0.000298 0.000020 8 H 0.000000 0.000001 -0.000014 0.000020 0.000298 9 H 0.000009 -0.000011 0.000523 -0.000034 -0.000380 10 H -0.001804 0.000124 0.013083 -0.000050 0.000522 11 H -0.001802 0.013077 0.000124 0.000522 -0.000050 12 H 0.000009 0.000524 -0.000011 -0.000380 -0.000034 13 H 0.000088 -0.000028 0.000029 0.000003 -0.000059 14 H 0.000088 0.000029 -0.000028 -0.000059 0.000003 15 C 0.004887 0.230645 -0.039176 0.381031 -0.042178 16 C 0.004887 -0.039175 0.230647 -0.042178 0.381030 17 C 0.360623 0.255655 0.255653 0.005649 0.005649 18 H -0.072754 -0.035474 -0.035473 0.000081 0.000081 19 H 0.665526 -0.050940 -0.050940 -0.000394 -0.000394 20 O -0.050940 8.190571 -0.042485 -0.036733 0.002500 21 O -0.050940 -0.042485 8.190563 0.002500 -0.036732 22 H -0.000394 -0.036733 0.002500 0.540701 -0.000192 23 H -0.000394 0.002500 -0.036732 -0.000192 0.540695 Mulliken charges: 1 1 C -0.110652 2 C -0.110654 3 C -0.149468 4 C -0.285529 5 C -0.285520 6 C -0.149475 7 H 0.115826 8 H 0.115827 9 H 0.122803 10 H 0.146542 11 H 0.146535 12 H 0.122806 13 H 0.146376 14 H 0.146380 15 C 0.074774 16 C 0.074774 17 C 0.199150 18 H 0.150531 19 H 0.140559 20 O -0.473957 21 O -0.473956 22 H 0.168164 23 H 0.168164 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005174 2 C 0.005173 3 C -0.026665 4 C 0.007390 5 C 0.007395 6 C -0.026668 15 C 0.242938 16 C 0.242938 17 C 0.490240 20 O -0.473957 21 O -0.473956 Electronic spatial extent (au): = 1462.8770 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2912 Y= 0.0000 Z= -0.2504 Tot= 0.3841 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0614 YY= -66.2574 ZZ= -61.0980 XY= 0.0000 XZ= 2.5921 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5892 YY= -1.7852 ZZ= 3.3743 XY= 0.0000 XZ= 2.5921 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3326 YYY= -0.0008 ZZZ= -4.5894 XYY= -4.5858 XXY= 0.0008 XXZ= 2.3230 XZZ= 4.2930 YZZ= 0.0002 YYZ= -4.6297 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3490 YYYY= -454.0211 ZZZZ= -400.8074 XXXY= 0.0008 XXXZ= 25.2444 YYYX= -0.0011 YYYZ= 0.0007 ZZZX= -1.4213 ZZZY= -0.0013 XXYY= -270.3066 XXZZ= -230.4596 YYZZ= -137.0169 XXYZ= 0.0013 YYXZ= 2.4752 ZZXY= -0.0004 N-N= 6.505334500757D+02 E-N=-2.466035442689D+03 KE= 4.958567186888D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176835 29.026212 2 O -19.176831 29.026290 3 O -10.292297 15.888379 4 O -10.238598 15.880970 5 O -10.238017 15.892084 6 O -10.186435 15.890010 7 O -10.186414 15.884504 8 O -10.180369 15.882764 9 O -10.180192 15.889178 10 O -10.169363 15.876087 11 O -10.168861 15.885790 12 O -1.107169 2.296509 13 O -1.013195 2.785727 14 O -0.829083 1.400527 15 O -0.765909 1.721687 16 O -0.733695 1.473753 17 O -0.728677 1.513929 18 O -0.643758 1.895232 19 O -0.614529 1.756553 20 O -0.603988 1.457190 21 O -0.584675 1.408521 22 O -0.532373 1.336089 23 O -0.511537 1.178827 24 O -0.494177 0.996023 25 O -0.470195 1.352494 26 O -0.446713 1.573911 27 O -0.443552 1.142849 28 O -0.441049 1.573921 29 O -0.405579 1.357445 30 O -0.397902 1.212976 31 O -0.389634 1.719166 32 O -0.384146 1.292284 33 O -0.373287 1.574995 34 O -0.355257 2.366793 35 O -0.348817 1.413652 36 O -0.328580 1.796878 37 O -0.319424 1.470122 38 O -0.317079 1.391308 39 O -0.286258 1.368466 40 O -0.198005 1.279523 41 O -0.185597 1.798741 42 V -0.006986 1.479531 43 V 0.010187 1.673708 44 V 0.083785 0.940045 45 V 0.112324 0.984473 46 V 0.119132 1.770432 47 V 0.122471 1.842650 48 V 0.123159 1.000000 49 V 0.135170 1.073443 50 V 0.144245 1.535430 51 V 0.145258 1.041207 52 V 0.163940 1.653330 53 V 0.171443 1.388435 54 V 0.177647 1.367770 55 V 0.192700 1.270979 56 V 0.197768 2.353290 57 V 0.203002 1.219671 58 V 0.228874 1.314541 59 V 0.236119 1.143562 60 V 0.242718 1.412556 61 V 0.249117 1.439819 62 V 0.304390 1.683470 63 V 0.313626 1.479594 64 V 0.326618 1.752260 65 V 0.370134 2.525675 66 V 0.432160 1.929592 67 V 0.473980 1.814287 68 V 0.477972 1.842653 69 V 0.491399 1.616013 70 V 0.508303 2.036354 71 V 0.523167 2.095549 72 V 0.546530 2.522624 73 V 0.547872 1.755767 74 V 0.548669 2.108129 75 V 0.568905 2.371529 76 V 0.579346 2.171896 77 V 0.607436 2.323830 78 V 0.613355 1.950982 79 V 0.618227 1.942445 80 V 0.636306 2.358901 81 V 0.663090 2.521669 82 V 0.678634 2.532036 83 V 0.712831 2.399506 84 V 0.722928 2.418494 85 V 0.740943 2.512542 86 V 0.751901 2.579587 87 V 0.775361 2.174479 88 V 0.795751 2.393717 89 V 0.798774 2.614826 90 V 0.810700 2.533127 91 V 0.828475 2.500810 92 V 0.842094 2.285728 93 V 0.854433 2.766062 94 V 0.864506 2.706416 95 V 0.880608 2.597109 96 V 0.884452 2.489139 97 V 0.885198 2.710986 98 V 0.887089 2.868323 99 V 0.898055 2.577254 100 V 0.913843 2.700573 101 V 0.937168 2.656019 102 V 0.940300 2.589391 103 V 0.951233 2.714953 104 V 1.007937 2.256273 105 V 1.014393 2.336177 106 V 1.022957 2.836229 107 V 1.027242 2.465064 108 V 1.092085 3.076114 109 V 1.099202 2.654244 110 V 1.114145 2.823459 111 V 1.149210 2.616002 112 V 1.151860 2.999947 113 V 1.189451 2.470874 114 V 1.204052 2.548125 115 V 1.251270 2.394754 116 V 1.264396 2.522644 117 V 1.367269 2.620168 118 V 1.370448 2.851784 119 V 1.398335 2.557569 120 V 1.427068 2.655274 121 V 1.432162 2.569737 122 V 1.438595 2.643742 123 V 1.475739 2.604531 124 V 1.492043 2.727386 125 V 1.526425 2.731798 126 V 1.585288 2.729114 127 V 1.639984 2.848149 128 V 1.661087 2.867826 129 V 1.720438 2.847460 130 V 1.723417 2.956314 131 V 1.758454 2.890045 132 V 1.770893 3.084048 133 V 1.794191 3.089685 134 V 1.860011 3.080347 135 V 1.877777 3.223073 136 V 1.885339 3.369060 137 V 1.908420 3.243910 138 V 1.935614 3.247701 139 V 1.958247 3.419518 140 V 1.976517 3.549597 141 V 1.978374 3.699665 142 V 1.981019 3.551317 143 V 2.000539 3.502489 144 V 2.019369 3.666361 145 V 2.041588 3.521340 146 V 2.088895 3.490916 147 V 2.120237 3.689747 148 V 2.140821 3.517880 149 V 2.160216 3.640652 150 V 2.230112 3.505958 151 V 2.254877 3.549629 152 V 2.262030 3.557642 153 V 2.279889 3.600175 154 V 2.291938 3.680107 155 V 2.309602 3.817597 156 V 2.318545 3.601899 157 V 2.371178 3.779161 158 V 2.401509 3.844970 159 V 2.434364 3.875116 160 V 2.448090 3.771396 161 V 2.451439 3.854182 162 V 2.484077 3.927507 163 V 2.522262 3.909280 164 V 2.545384 4.007316 165 V 2.598901 4.362544 166 V 2.627403 4.427861 167 V 2.645180 4.262195 168 V 2.675689 4.223220 169 V 2.692960 4.304454 170 V 2.694418 4.369069 171 V 2.736158 4.291619 172 V 2.765927 4.303053 173 V 2.803891 4.577639 174 V 2.866862 4.485891 175 V 2.879941 4.651905 176 V 2.944565 4.768116 177 V 3.105769 4.916562 178 V 3.131191 4.838738 179 V 4.006233 10.862504 180 V 4.105770 10.794561 181 V 4.127666 10.147710 182 V 4.252018 10.394664 183 V 4.268091 10.250162 184 V 4.362065 10.479359 185 V 4.370178 10.258842 186 V 4.448575 10.340559 187 V 4.489349 10.367748 188 V 4.649656 10.705344 189 V 4.874519 11.552605 Total kinetic energy from orbitals= 4.958567186888D+02 1|1| IMPERIAL COLLEGE-CHWS-147|FTS|RB3LYP|6-31G(d)|C9H12O2|LO915|13-Ma r-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectiv ity integral=grid=ultrafine pop=full gfprint||TS_exo_B3LYP_2||0,1|C,-2 .1186148843,-0.7024193496,-0.6579087917|C,-2.1181811752,0.7053341462,- 0.6562126723|C,-1.17566492,1.3647684056,0.1180505116|C,-0.7290226174,0 .7776054036,1.4414317296|C,-0.7296024275,-0.78057042,1.4395917496|C,-1 .1765099048,-1.3642863014,0.1147743869|H,-2.6843634282,-1.2418463001,- 1.4151022971|H,-2.68361031,1.2469323056,-1.4120935207|H,-1.0730671697, 2.4450195156,0.025283098|H,0.2540901007,1.1813785584,1.7072837789|H,0. 2531687126,-1.1856936183,1.7046562304|H,-1.0745804782,-2.4443762835,0. 0194328697|H,-1.4182084496,1.1397707422,2.2169385055|H,-1.4191881228,- 1.1440489348,2.214128593|C,0.739597766,-0.6937146261,-0.9990831121|C,0 .7400912767,0.6955038069,-0.9974325994|C,2.4315392247,-0.0012974993,0. 3348930156|H,3.5082786193,-0.0014241493,0.1198677862|H,2.2640922386,-0 .0025318668,1.4207249365|O,1.8227556223,-1.1483075809,-0.2505648165|O, 1.8235698563,1.1475399352,-0.2478307624|H,0.459463841,-1.3426419304,-1 .812059352|H,0.4603976293,1.3465760414,-1.8088442674||Version=EM64W-G0 9RevD.01|State=1-A|HF=-500.488669|RMSD=4.811e-009|RMSF=1.334e-006|Dipo le=0.1111615,0.0000762,-0.102353|Quadrupole=-1.0469614,-1.3272111,2.37 41724,-0.002655,2.0475416,-0.0051063|PG=C01 [X(C9H12O2)]||@ THERE IS MORE TO LIFE THAN INCREASING ITS SPEED. -- GANDHI Job cpu time: 0 days 1 hours 13 minutes 22.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 17:34:37 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\TS_exo_B3LYP_2.chk" -------------- TS_exo_B3LYP_2 -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.1186148843,-0.7024193496,-0.6579087917 C,0,-2.1181811752,0.7053341462,-0.6562126723 C,0,-1.17566492,1.3647684056,0.1180505116 C,0,-0.7290226174,0.7776054036,1.4414317296 C,0,-0.7296024275,-0.78057042,1.4395917496 C,0,-1.1765099048,-1.3642863014,0.1147743869 H,0,-2.6843634282,-1.2418463001,-1.4151022971 H,0,-2.68361031,1.2469323056,-1.4120935207 H,0,-1.0730671697,2.4450195156,0.025283098 H,0,0.2540901007,1.1813785584,1.7072837789 H,0,0.2531687126,-1.1856936183,1.7046562304 H,0,-1.0745804782,-2.4443762835,0.0194328697 H,0,-1.4182084496,1.1397707422,2.2169385055 H,0,-1.4191881228,-1.1440489348,2.214128593 C,0,0.739597766,-0.6937146261,-0.9990831121 C,0,0.7400912767,0.6955038069,-0.9974325994 C,0,2.4315392247,-0.0012974993,0.3348930156 H,0,3.5082786193,-0.0014241493,0.1198677862 H,0,2.2640922386,-0.0025318668,1.4207249365 O,0,1.8227556223,-1.1483075809,-0.2505648165 O,0,1.8235698563,1.1475399352,-0.2478307624 H,0,0.459463841,-1.3426419304,-1.812059352 H,0,0.4603976293,1.3465760414,-1.8088442674 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4078 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3866 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3866 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0883 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5151 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0891 calculate D2E/DX2 analytically ! ! R8 R(3,16) 2.3157 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5582 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0955 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.0989 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5151 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0955 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.0989 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0891 calculate D2E/DX2 analytically ! ! R16 R(6,15) 2.3156 calculate D2E/DX2 analytically ! ! R17 R(10,19) 2.3503 calculate D2E/DX2 analytically ! ! R18 R(11,19) 2.3504 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.3892 calculate D2E/DX2 analytically ! ! R20 R(15,20) 1.3929 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.0773 calculate D2E/DX2 analytically ! ! R22 R(16,21) 1.3929 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.0773 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.098 calculate D2E/DX2 analytically ! ! R25 R(17,19) 1.0987 calculate D2E/DX2 analytically ! ! R26 R(17,20) 1.4244 calculate D2E/DX2 analytically ! ! R27 R(17,21) 1.4244 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.4537 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7792 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.2861 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.4542 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.7792 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.2857 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.2517 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 119.222 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 98.9696 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 115.5328 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 93.7192 calculate D2E/DX2 analytically ! ! A12 A(9,3,16) 99.6544 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.7303 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 109.4913 calculate D2E/DX2 analytically ! ! A15 A(3,4,13) 107.6864 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 111.665 calculate D2E/DX2 analytically ! ! A17 A(5,4,13) 109.2794 calculate D2E/DX2 analytically ! ! A18 A(10,4,13) 105.6691 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.7308 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 111.6645 calculate D2E/DX2 analytically ! ! A21 A(4,5,14) 109.2791 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 109.4931 calculate D2E/DX2 analytically ! ! A23 A(6,5,14) 107.6845 calculate D2E/DX2 analytically ! ! A24 A(11,5,14) 105.6693 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.2497 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 119.2224 calculate D2E/DX2 analytically ! ! A27 A(1,6,15) 98.9713 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 115.5326 calculate D2E/DX2 analytically ! ! A29 A(5,6,15) 93.7247 calculate D2E/DX2 analytically ! ! A30 A(12,6,15) 99.651 calculate D2E/DX2 analytically ! ! A31 A(4,10,19) 123.5184 calculate D2E/DX2 analytically ! ! A32 A(5,11,19) 123.5128 calculate D2E/DX2 analytically ! ! A33 A(6,15,16) 106.817 calculate D2E/DX2 analytically ! ! A34 A(6,15,20) 106.8862 calculate D2E/DX2 analytically ! ! A35 A(6,15,22) 88.4752 calculate D2E/DX2 analytically ! ! A36 A(16,15,20) 108.9928 calculate D2E/DX2 analytically ! ! A37 A(16,15,22) 127.1116 calculate D2E/DX2 analytically ! ! A38 A(20,15,22) 114.2778 calculate D2E/DX2 analytically ! ! A39 A(3,16,15) 106.8157 calculate D2E/DX2 analytically ! ! A40 A(3,16,21) 106.8874 calculate D2E/DX2 analytically ! ! A41 A(3,16,23) 88.4736 calculate D2E/DX2 analytically ! ! A42 A(15,16,21) 108.9925 calculate D2E/DX2 analytically ! ! A43 A(15,16,23) 127.1127 calculate D2E/DX2 analytically ! ! A44 A(21,16,23) 114.2782 calculate D2E/DX2 analytically ! ! A45 A(18,17,19) 110.06 calculate D2E/DX2 analytically ! ! A46 A(18,17,20) 109.7872 calculate D2E/DX2 analytically ! ! A47 A(18,17,21) 109.7873 calculate D2E/DX2 analytically ! ! A48 A(19,17,20) 109.887 calculate D2E/DX2 analytically ! ! A49 A(19,17,21) 109.887 calculate D2E/DX2 analytically ! ! A50 A(20,17,21) 107.3908 calculate D2E/DX2 analytically ! ! A51 A(10,19,11) 60.4717 calculate D2E/DX2 analytically ! ! A52 A(10,19,17) 104.4939 calculate D2E/DX2 analytically ! ! A53 A(11,19,17) 104.4984 calculate D2E/DX2 analytically ! ! A54 A(15,20,17) 106.8829 calculate D2E/DX2 analytically ! ! A55 A(16,21,17) 106.883 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0006 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 166.1627 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -166.1611 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.001 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 34.432 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -171.6778 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,15) -65.2513 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -159.4787 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -5.5885 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,15) 100.838 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -34.4291 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 171.6764 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) 65.247 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 159.4811 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 5.5865 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) -100.8428 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 32.6075 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 157.5587 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,13) -88.0114 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -172.5804 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -47.6292 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,13) 66.8007 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) -70.03 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,10) 54.9212 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,13) 169.3511 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,15) -56.5212 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,21) -173.0759 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,23) 71.9783 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,15) 64.9031 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,21) -51.6515 calculate D2E/DX2 analytically ! ! D31 D(4,3,16,23) -166.5973 calculate D2E/DX2 analytically ! ! D32 D(9,3,16,15) -178.4045 calculate D2E/DX2 analytically ! ! D33 D(9,3,16,21) 65.0408 calculate D2E/DX2 analytically ! ! D34 D(9,3,16,23) -49.905 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0073 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 123.7669 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,14) -119.693 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -123.7499 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) 0.0097 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,14) 116.5498 calculate D2E/DX2 analytically ! ! D41 D(13,4,5,6) 119.7099 calculate D2E/DX2 analytically ! ! D42 D(13,4,5,11) -116.5306 calculate D2E/DX2 analytically ! ! D43 D(13,4,5,14) 0.0095 calculate D2E/DX2 analytically ! ! D44 D(3,4,10,19) -101.4916 calculate D2E/DX2 analytically ! ! D45 D(5,4,10,19) 24.0746 calculate D2E/DX2 analytically ! ! D46 D(13,4,10,19) 142.7869 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) -32.619 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) 172.5728 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,15) 70.0235 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,1) -157.5713 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,12) 47.6206 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,15) -54.9288 calculate D2E/DX2 analytically ! ! D53 D(14,5,6,1) 87.9986 calculate D2E/DX2 analytically ! ! D54 D(14,5,6,12) -66.8095 calculate D2E/DX2 analytically ! ! D55 D(14,5,6,15) -169.3589 calculate D2E/DX2 analytically ! ! D56 D(4,5,11,19) -24.0875 calculate D2E/DX2 analytically ! ! D57 D(6,5,11,19) 101.4802 calculate D2E/DX2 analytically ! ! D58 D(14,5,11,19) -142.7994 calculate D2E/DX2 analytically ! ! D59 D(1,6,15,16) 56.5238 calculate D2E/DX2 analytically ! ! D60 D(1,6,15,20) 173.0789 calculate D2E/DX2 analytically ! ! D61 D(1,6,15,22) -71.9754 calculate D2E/DX2 analytically ! ! D62 D(5,6,15,16) -64.9001 calculate D2E/DX2 analytically ! ! D63 D(5,6,15,20) 51.655 calculate D2E/DX2 analytically ! ! D64 D(5,6,15,22) 166.6007 calculate D2E/DX2 analytically ! ! D65 D(12,6,15,16) 178.4069 calculate D2E/DX2 analytically ! ! D66 D(12,6,15,20) -65.038 calculate D2E/DX2 analytically ! ! D67 D(12,6,15,22) 49.9077 calculate D2E/DX2 analytically ! ! D68 D(4,10,19,11) -26.0319 calculate D2E/DX2 analytically ! ! D69 D(4,10,19,17) 72.639 calculate D2E/DX2 analytically ! ! D70 D(5,11,19,10) 26.0375 calculate D2E/DX2 analytically ! ! D71 D(5,11,19,17) -72.6258 calculate D2E/DX2 analytically ! ! D72 D(6,15,16,3) -0.0009 calculate D2E/DX2 analytically ! ! D73 D(6,15,16,21) 115.1471 calculate D2E/DX2 analytically ! ! D74 D(6,15,16,23) -101.174 calculate D2E/DX2 analytically ! ! D75 D(20,15,16,3) -115.1482 calculate D2E/DX2 analytically ! ! D76 D(20,15,16,21) -0.0003 calculate D2E/DX2 analytically ! ! D77 D(20,15,16,23) 143.6786 calculate D2E/DX2 analytically ! ! D78 D(22,15,16,3) 101.1749 calculate D2E/DX2 analytically ! ! D79 D(22,15,16,21) -143.6771 calculate D2E/DX2 analytically ! ! D80 D(22,15,16,23) 0.0018 calculate D2E/DX2 analytically ! ! D81 D(6,15,20,17) -109.4427 calculate D2E/DX2 analytically ! ! D82 D(16,15,20,17) 5.66 calculate D2E/DX2 analytically ! ! D83 D(22,15,20,17) 154.4487 calculate D2E/DX2 analytically ! ! D84 D(3,16,21,17) 109.4421 calculate D2E/DX2 analytically ! ! D85 D(15,16,21,17) -5.6595 calculate D2E/DX2 analytically ! ! D86 D(23,16,21,17) -154.4503 calculate D2E/DX2 analytically ! ! D87 D(18,17,19,10) 148.6595 calculate D2E/DX2 analytically ! ! D88 D(18,17,19,11) -148.6601 calculate D2E/DX2 analytically ! ! D89 D(20,17,19,10) -90.3205 calculate D2E/DX2 analytically ! ! D90 D(20,17,19,11) -27.64 calculate D2E/DX2 analytically ! ! D91 D(21,17,19,10) 27.6394 calculate D2E/DX2 analytically ! ! D92 D(21,17,19,11) 90.3198 calculate D2E/DX2 analytically ! ! D93 D(18,17,20,15) -128.3818 calculate D2E/DX2 analytically ! ! D94 D(19,17,20,15) 110.4343 calculate D2E/DX2 analytically ! ! D95 D(21,17,20,15) -9.0618 calculate D2E/DX2 analytically ! ! D96 D(18,17,21,16) 128.3816 calculate D2E/DX2 analytically ! ! D97 D(19,17,21,16) -110.4345 calculate D2E/DX2 analytically ! ! D98 D(20,17,21,16) 9.0617 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118615 -0.702419 -0.657909 2 6 0 -2.118181 0.705334 -0.656213 3 6 0 -1.175665 1.364768 0.118051 4 6 0 -0.729023 0.777605 1.441432 5 6 0 -0.729602 -0.780570 1.439592 6 6 0 -1.176510 -1.364286 0.114774 7 1 0 -2.684363 -1.241846 -1.415102 8 1 0 -2.683610 1.246932 -1.412094 9 1 0 -1.073067 2.445020 0.025283 10 1 0 0.254090 1.181379 1.707284 11 1 0 0.253169 -1.185694 1.704656 12 1 0 -1.074580 -2.444376 0.019433 13 1 0 -1.418208 1.139771 2.216939 14 1 0 -1.419188 -1.144049 2.214129 15 6 0 0.739598 -0.693715 -0.999083 16 6 0 0.740091 0.695504 -0.997433 17 6 0 2.431539 -0.001297 0.334893 18 1 0 3.508279 -0.001424 0.119868 19 1 0 2.264092 -0.002532 1.420725 20 8 0 1.822756 -1.148308 -0.250565 21 8 0 1.823570 1.147540 -0.247831 22 1 0 0.459464 -1.342642 -1.812059 23 1 0 0.460398 1.346576 -1.808844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407755 0.000000 3 C 2.400944 1.386605 0.000000 4 C 2.920389 2.516962 1.515120 0.000000 5 C 2.516937 2.920353 2.558891 1.558177 0.000000 6 C 1.386603 2.400936 2.729057 2.558899 1.515121 7 H 1.088299 2.165176 3.379522 4.007659 3.490436 8 H 2.165176 1.088299 2.151540 3.490457 4.007621 9 H 3.386191 2.140842 1.089070 2.214523 3.538738 10 H 3.843509 3.382367 2.145575 1.095546 2.211007 11 H 3.382399 3.843565 3.326220 2.211002 1.095547 12 H 2.140844 3.386189 3.811762 3.538737 2.214523 13 H 3.485539 2.988929 2.124802 1.098887 2.183153 14 H 2.988785 3.485350 3.278263 2.183150 1.098887 15 C 2.878516 3.200281 3.025487 3.205892 2.848373 16 C 3.200260 2.878585 2.315673 2.848350 3.205914 17 C 4.709685 4.709732 3.863299 3.438062 3.438087 18 H 5.723483 5.723535 4.879120 4.506455 4.506482 19 H 4.900886 4.900925 3.924080 3.093183 3.093203 20 O 3.987373 4.373959 3.929625 3.617121 3.083244 21 O 4.373938 3.987446 3.029268 3.083211 3.617139 22 H 2.896280 3.489189 3.705272 4.061176 3.507569 23 H 3.489175 2.896346 2.527836 3.507527 4.061181 6 7 8 9 10 6 C 0.000000 7 H 2.151543 0.000000 8 H 3.379518 2.488781 0.000000 9 H 3.811761 4.273636 2.468869 0.000000 10 H 3.326126 4.925020 4.285428 2.487421 0.000000 11 H 2.145600 4.285457 4.925086 4.214413 2.367074 12 H 1.089070 2.468880 4.273641 4.889400 4.214298 13 H 3.278386 4.524043 3.844815 2.574131 1.748731 14 H 2.124779 3.844678 4.523830 4.218087 2.909358 15 C 2.315559 3.492425 3.956645 3.766528 3.328080 16 C 3.025409 3.956597 3.492528 2.719246 2.790656 17 C 3.863186 5.547423 5.547503 4.285159 2.832572 18 H 4.879002 6.499507 6.499599 5.194493 3.809023 19 H 3.923981 5.836525 5.836590 4.367425 2.350291 20 O 3.029144 4.656073 5.233895 4.623190 3.423641 21 O 3.929533 5.233847 4.656185 3.185679 2.507366 22 H 2.527759 3.170392 4.092039 4.480051 4.335739 23 H 3.705206 4.092003 3.170509 2.630991 3.526047 11 12 13 14 15 11 H 0.000000 12 H 2.487404 0.000000 13 H 2.909247 4.218201 0.000000 14 H 1.748735 2.574159 2.283822 0.000000 15 C 2.790853 2.719087 4.284926 3.897164 0.000000 16 C 3.328255 3.766417 3.897154 4.284923 1.389220 17 C 2.832727 4.284977 4.434489 4.434581 2.263095 18 H 3.809172 5.194295 5.474514 5.474619 3.065438 19 H 2.350383 4.367260 3.936769 3.936890 2.942327 20 O 2.507567 3.185475 4.672015 4.072460 1.392898 21 O 3.423791 4.623047 4.072379 4.672056 2.264861 22 H 3.526256 2.630869 5.091252 4.447354 1.077271 23 H 4.335899 4.479964 4.447343 5.091205 2.212793 16 17 18 19 20 16 C 0.000000 17 C 2.263100 0.000000 18 H 3.065441 1.098000 0.000000 19 H 2.942332 1.098668 1.800064 0.000000 20 O 2.264865 1.424433 2.072088 2.073834 0.000000 21 O 1.392898 1.424437 2.072092 2.073838 2.295849 22 H 2.212783 3.209002 3.850517 3.937445 2.081969 23 H 1.077271 3.209014 3.850534 3.937451 3.241712 21 22 23 21 O 0.000000 22 H 3.241697 0.000000 23 H 2.081974 2.689220 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 -2.109608 -0.703965 -0.726637 2 6 0 -2.109678 0.703789 -0.726708 3 6 0 -1.194104 1.364532 0.078163 4 6 0 -0.792301 0.779189 1.416638 5 6 0 -0.792325 -0.778988 1.416750 6 6 0 -1.193972 -1.364524 0.078312 7 1 0 -2.649245 -1.244544 -1.501853 8 1 0 -2.649384 1.244236 -1.501968 9 1 0 -1.088769 2.444703 -0.012447 10 1 0 0.181127 1.183649 1.715086 11 1 0 0.181045 -1.183425 1.715422 12 1 0 -1.088533 -2.444696 -0.012161 13 1 0 -1.507443 1.142078 2.167927 14 1 0 -1.507603 -1.141744 2.167974 15 6 0 0.758508 -0.694660 -0.970934 16 6 0 0.758505 0.694559 -0.971025 17 6 0 2.404133 0.000037 0.418640 18 1 0 3.487530 0.000028 0.240164 19 1 0 2.200048 0.000103 1.498186 20 8 0 1.815867 -1.147925 -0.185627 21 8 0 1.815861 1.147924 -0.185770 22 1 0 0.506243 -1.344707 -1.792100 23 1 0 0.506215 1.344514 -1.792257 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100682 1.0127424 0.9486808 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.986580839757 -1.330301651294 -1.373144828131 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 -3.986580839757 -1.330301651294 -1.373144828131 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 -3.986580839757 -1.330301651294 -1.373144828131 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.986580839757 -1.330301651294 -1.373144828131 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -3.986713651222 1.329968968934 -1.373278165125 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 -3.986713651222 1.329968968934 -1.373278165125 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 -3.986713651222 1.329968968934 -1.373278165125 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -3.986713651222 1.329968968934 -1.373278165125 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.256529354919 2.578592360585 0.147706767366 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.256529354919 2.578592360585 0.147706767366 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.256529354919 2.578592360585 0.147706767366 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.256529354919 2.578592360585 0.147706767366 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.497232724651 1.472453761329 2.677058103170 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.497232724651 1.472453761329 2.677058103170 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.497232724651 1.472453761329 2.677058103170 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.497232724651 1.472453761329 2.677058103170 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -1.497276518483 -1.472074061152 2.677269897013 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 C5 Shell 18 SP 3 bf 62 - 65 -1.497276518483 -1.472074061152 2.677269897013 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 C5 Shell 19 SP 1 bf 66 - 69 -1.497276518483 -1.472074061152 2.677269897013 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -1.497276518483 -1.472074061152 2.677269897013 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -2.256280586991 -2.578577586929 0.147987558727 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 C6 Shell 22 SP 3 bf 77 - 80 -2.256280586991 -2.578577586929 0.147987558727 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 C6 Shell 23 SP 1 bf 81 - 84 -2.256280586991 -2.578577586929 0.147987558727 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -2.256280586991 -2.578577586929 0.147987558727 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -5.006348097839 -2.351847776485 -2.838091617411 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -5.006348097839 -2.351847776485 -2.838091617411 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -5.006609308457 2.351265833646 -2.838308965072 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -5.006609308457 2.351265833646 -2.838308965072 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -2.057475348471 4.619819412816 -0.023520493181 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -2.057475348471 4.619819412816 -0.023520493181 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.342279719327 2.236771621916 3.241042234546 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.342279719327 2.236771621916 3.241042234546 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 0.342125831636 -2.236349575723 3.241677958885 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 0.342125831636 -2.236349575723 3.241677958885 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -2.057029806012 -4.619806632796 -0.022980932936 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -2.057029806012 -4.619806632796 -0.022980932936 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -2.848654733834 2.158214674782 4.096788928457 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -2.848654733834 2.158214674782 4.096788928457 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -2.848956926412 -2.157582703946 4.096877538759 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -2.848956926412 -2.157582703946 4.096877538759 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 1.433372350023 -1.312717420362 -1.834799123025 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 1.433372350023 -1.312717420362 -1.834799123025 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 1.433372350023 -1.312717420362 -1.834799123025 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 1.433372350023 -1.312717420362 -1.834799123025 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.433366504055 1.312526969655 -1.834970474223 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 1.433366504055 1.312526969655 -1.834970474223 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 1.433366504055 1.312526969655 -1.834970474223 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.433366504055 1.312526969655 -1.834970474223 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 4.543152156662 0.000069443523 0.791114976429 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 4.543152156662 0.000069443523 0.791114976429 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 4.543152156662 0.000069443523 0.791114976429 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 4.543152156662 0.000069443523 0.791114976429 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 6.590476546248 0.000052717935 0.453844383483 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 6.590476546248 0.000052717935 0.453844383483 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 4.157487952044 0.000194579824 2.831161998579 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 4.157487952044 0.000194579824 2.831161998579 0.1612777588D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.431491985052 -2.169263957348 -0.350783556962 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.431491985052 -2.169263957348 -0.350783556962 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.431491985052 -2.169263957348 -0.350783556962 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.431491985052 -2.169263957348 -0.350783556962 0.8000000000D+00 0.1000000000D+01 Atom O21 Shell 61 S 6 bf 171 - 171 3.431479364366 2.169262431636 -0.351054758888 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 O21 Shell 62 SP 3 bf 172 - 175 3.431479364366 2.169262431636 -0.351054758888 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 O21 Shell 63 SP 1 bf 176 - 179 3.431479364366 2.169262431636 -0.351054758888 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O21 Shell 64 D 1 bf 180 - 185 3.431479364366 2.169262431636 -0.351054758888 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 0.956661322996 -2.541127029866 -3.386578795079 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 0.956661322996 -2.541127029866 -3.386578795079 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 0.956608045132 2.540762377863 -3.386873985442 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 0.956608045132 2.540762377863 -3.386873985442 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 650.5334500757 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 2\TS_exo_B3LYP_2.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 1 cycles NFock= 1 Conv=0.38D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D+02 8.74D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.83D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-06 1.29D-04. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.84D-13 9.93D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.75D-16 3.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 403 with 72 vectors. Isotropic polarizability for W= 0.000000 101.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -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 0.14424 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 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81070 0.82848 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 1.09209 1.09920 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15186 1.18945 1.20405 1.25127 1.26440 Alpha virt. eigenvalues -- 1.36727 1.37045 1.39833 1.42707 1.43216 Alpha virt. eigenvalues -- 1.43859 1.47574 1.49204 1.52643 1.58529 Alpha virt. eigenvalues -- 1.63998 1.66109 1.72044 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93561 1.95825 1.97652 1.97837 Alpha virt. eigenvalues -- 1.98102 2.00054 2.01937 2.04159 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14082 2.16022 2.23011 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27989 2.29194 2.30960 2.31854 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52226 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76593 2.80389 2.86686 2.87994 2.94457 Alpha virt. eigenvalues -- 3.10577 3.13119 4.00623 4.10577 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36206 4.37018 4.44858 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S -0.00002 0.00002 -0.00002 -0.00009 0.00004 2 2S -0.00008 0.00008 -0.00007 -0.00010 0.00006 3 2PX -0.00001 0.00000 -0.00002 -0.00007 0.00005 4 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00000 5 2PZ 0.00000 -0.00002 0.00001 0.00003 0.00001 6 3S 0.00092 -0.00073 0.00019 0.00040 0.00110 7 3PX 0.00037 -0.00027 0.00024 -0.00002 0.00054 8 3PY 0.00026 0.00005 0.00025 -0.00017 0.00035 9 3PZ 0.00026 -0.00012 0.00019 -0.00007 0.00056 10 4XX -0.00001 0.00000 -0.00001 -0.00006 0.00003 11 4YY -0.00001 0.00002 -0.00003 -0.00006 0.00005 12 4ZZ -0.00002 0.00004 -0.00003 -0.00007 0.00004 13 4XY 0.00001 0.00001 0.00001 -0.00002 0.00001 14 4XZ 0.00001 -0.00002 0.00002 0.00000 -0.00001 15 4YZ -0.00001 0.00000 0.00000 -0.00006 0.00006 16 2 C 1S 0.00002 0.00001 -0.00002 -0.00008 -0.00004 17 2S 0.00011 0.00004 -0.00007 -0.00010 -0.00006 18 2PX 0.00001 0.00000 -0.00002 -0.00007 -0.00005 19 2PY 0.00000 -0.00001 0.00005 0.00001 0.00000 20 2PZ -0.00001 -0.00002 0.00001 0.00003 -0.00001 21 3S -0.00115 -0.00024 0.00019 0.00041 -0.00110 22 3PX -0.00046 -0.00008 0.00024 -0.00002 -0.00054 23 3PY 0.00021 -0.00016 -0.00025 0.00017 0.00035 24 3PZ -0.00028 0.00000 0.00019 -0.00007 -0.00057 25 4XX 0.00001 0.00000 -0.00001 -0.00006 -0.00003 26 4YY 0.00002 0.00001 -0.00003 -0.00006 -0.00005 27 4ZZ 0.00004 0.00002 -0.00003 -0.00007 -0.00004 28 4XY 0.00000 -0.00001 -0.00001 0.00002 0.00001 29 4XZ -0.00002 -0.00001 0.00002 0.00000 0.00001 30 4YZ -0.00001 0.00000 0.00000 0.00006 0.00006 31 3 C 1S -0.00002 -0.00001 0.00004 -0.00011 -0.00022 32 2S -0.00014 -0.00005 0.00012 -0.00041 -0.00085 33 2PX 0.00001 0.00002 0.00003 -0.00010 -0.00008 34 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 35 2PZ 0.00000 0.00001 0.00003 -0.00003 -0.00010 36 3S 0.00113 0.00022 -0.00079 0.00148 0.00369 37 3PX -0.00002 -0.00013 -0.00019 0.00090 0.00076 38 3PY -0.00049 -0.00003 0.00067 -0.00036 -0.00137 39 3PZ -0.00004 -0.00023 -0.00037 0.00000 -0.00002 40 4XX 0.00002 0.00002 0.00004 -0.00005 -0.00013 41 4YY -0.00002 -0.00001 0.00004 -0.00020 -0.00028 42 4ZZ -0.00002 0.00000 0.00003 -0.00013 -0.00020 43 4XY 0.00001 0.00001 0.00002 -0.00007 -0.00010 44 4XZ 0.00002 0.00000 -0.00003 -0.00009 -0.00012 45 4YZ 0.00000 0.00001 0.00002 0.00003 0.00005 46 4 C 1S 0.00000 -0.00001 -0.00002 -0.00010 -0.00014 47 2S 0.00001 -0.00006 -0.00005 -0.00012 -0.00029 48 2PX 0.00003 -0.00001 -0.00006 -0.00013 -0.00015 49 2PY -0.00001 0.00001 0.00004 0.00004 -0.00001 50 2PZ -0.00003 -0.00002 0.00000 0.00020 0.00028 51 3S -0.00028 0.00041 0.00051 -0.00023 0.00029 52 3PX 0.00007 0.00010 0.00002 0.00054 0.00141 53 3PY 0.00020 0.00004 0.00001 -0.00019 -0.00084 54 3PZ 0.00046 -0.00002 -0.00041 -0.00027 -0.00056 55 4XX 0.00003 -0.00001 -0.00003 -0.00006 -0.00011 56 4YY 0.00000 -0.00001 -0.00002 -0.00010 -0.00010 57 4ZZ -0.00001 -0.00002 0.00002 -0.00011 -0.00016 58 4XY 0.00000 0.00000 0.00002 0.00001 -0.00005 59 4XZ -0.00003 -0.00001 0.00003 0.00001 0.00003 60 4YZ -0.00001 0.00000 -0.00001 -0.00004 0.00003 61 5 C 1S -0.00001 -0.00001 -0.00002 -0.00010 0.00014 62 2S -0.00004 -0.00004 -0.00005 -0.00012 0.00029 63 2PX -0.00003 0.00000 -0.00006 -0.00013 0.00015 64 2PY -0.00001 -0.00001 -0.00004 -0.00004 -0.00001 65 2PZ 0.00002 -0.00003 0.00000 0.00020 -0.00027 66 3S 0.00043 0.00024 0.00051 -0.00023 -0.00029 67 3PX -0.00001 0.00012 0.00002 0.00054 -0.00141 68 3PY 0.00016 -0.00012 -0.00001 0.00019 -0.00084 69 3PZ -0.00042 0.00019 -0.00041 -0.00027 0.00056 70 4XX -0.00003 0.00000 -0.00003 -0.00006 0.00011 71 4YY 0.00000 -0.00001 -0.00002 -0.00010 0.00010 72 4ZZ 0.00000 -0.00003 0.00002 -0.00011 0.00016 73 4XY 0.00000 0.00000 -0.00002 -0.00001 -0.00005 74 4XZ 0.00002 -0.00002 0.00003 0.00001 -0.00003 75 4YZ -0.00001 0.00000 0.00001 0.00004 0.00003 76 6 C 1S 0.00002 -0.00002 0.00004 -0.00011 0.00022 77 2S 0.00011 -0.00011 0.00012 -0.00041 0.00085 78 2PX 0.00001 0.00002 0.00003 -0.00010 0.00008 79 2PY 0.00000 0.00000 0.00006 -0.00008 0.00015 80 2PZ 0.00000 0.00001 0.00003 -0.00003 0.00010 81 3S -0.00091 0.00070 -0.00079 0.00149 -0.00369 82 3PX -0.00004 -0.00012 -0.00019 0.00090 -0.00076 83 3PY -0.00042 0.00025 -0.00067 0.00037 -0.00137 84 3PZ -0.00007 -0.00023 -0.00037 0.00000 0.00002 85 4XX -0.00001 0.00002 0.00004 -0.00005 0.00013 86 4YY 0.00001 -0.00001 0.00004 -0.00020 0.00028 87 4ZZ 0.00001 -0.00001 0.00003 -0.00013 0.00020 88 4XY 0.00000 -0.00002 -0.00002 0.00007 -0.00010 89 4XZ -0.00001 0.00000 -0.00003 -0.00009 0.00012 90 4YZ -0.00001 -0.00001 -0.00002 -0.00003 0.00005 91 7 H 1S 0.00000 0.00002 0.00003 0.00001 0.00002 92 2S 0.00010 -0.00001 0.00012 -0.00020 0.00028 93 8 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00002 94 2S -0.00009 0.00003 0.00012 -0.00020 -0.00028 95 9 H 1S -0.00001 -0.00001 -0.00002 -0.00006 -0.00005 96 2S 0.00010 0.00000 -0.00025 -0.00007 0.00001 97 10 H 1S 0.00010 0.00002 -0.00007 -0.00004 -0.00018 98 2S -0.00037 -0.00024 0.00010 -0.00027 -0.00023 99 11 H 1S -0.00008 0.00006 -0.00007 -0.00004 0.00018 100 2S 0.00023 -0.00038 0.00010 -0.00027 0.00023 101 12 H 1S 0.00000 -0.00001 -0.00002 -0.00006 0.00005 102 2S -0.00009 0.00005 -0.00025 -0.00007 -0.00001 103 13 H 1S -0.00003 -0.00001 0.00001 0.00005 0.00013 104 2S -0.00012 0.00000 0.00012 0.00049 0.00083 105 14 H 1S 0.00002 -0.00003 0.00001 0.00005 -0.00013 106 2S 0.00011 -0.00006 0.00012 0.00049 -0.00082 107 15 C 1S -0.00001 0.00001 -0.00012 0.70306 -0.70135 108 2S -0.00011 0.00029 -0.00038 0.03465 -0.03555 109 2PX -0.00017 0.00020 0.00006 0.00041 -0.00036 110 2PY 0.00006 -0.00014 -0.00014 -0.00024 -0.00010 111 2PZ -0.00013 0.00016 0.00002 0.00060 -0.00067 112 3S 0.00141 -0.00176 0.00089 -0.00719 0.01898 113 3PX 0.00088 -0.00067 0.00066 0.00005 0.00024 114 3PY -0.00029 0.00057 0.00057 0.00047 0.00480 115 3PZ 0.00082 -0.00051 0.00080 -0.00081 0.00264 116 4XX -0.00009 0.00008 0.00007 -0.00640 0.00610 117 4YY -0.00015 0.00003 -0.00003 -0.00646 0.00589 118 4ZZ -0.00006 0.00003 -0.00003 -0.00636 0.00604 119 4XY 0.00002 -0.00008 0.00004 -0.00009 -0.00002 120 4XZ -0.00005 0.00005 0.00018 0.00019 -0.00019 121 4YZ 0.00001 -0.00007 0.00000 0.00007 -0.00001 122 16 C 1S 0.00001 0.00000 -0.00012 0.70101 0.70340 123 2S 0.00023 0.00021 -0.00038 0.03455 0.03566 124 2PX 0.00024 0.00010 0.00006 0.00041 0.00036 125 2PY 0.00012 0.00010 0.00014 0.00024 -0.00010 126 2PZ 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146 4XX 0.00002 0.00008 -0.00875 0.00007 0.00000 147 4YY 0.00009 0.00038 -0.00875 0.00003 0.00000 148 4ZZ 0.00002 0.00010 -0.00878 0.00002 0.00000 149 4XY -0.00013 0.00003 0.00000 0.00000 -0.00002 150 4XZ 0.00002 0.00009 0.00006 0.00025 0.00000 151 4YZ -0.00016 0.00004 0.00000 0.00000 -0.00003 152 18 H 1S 0.00004 0.00017 -0.00018 -0.00007 0.00000 153 2S 0.00003 0.00013 0.00240 0.00015 0.00000 154 19 H 1S 0.00003 0.00011 -0.00007 -0.00013 0.00000 155 2S 0.00004 0.00016 0.00276 -0.00005 0.00000 156 20 O 1S -0.52144 0.84473 -0.00007 -0.00003 0.00014 157 2S -0.01346 0.02193 0.00001 0.00009 0.00035 158 2PX 0.00014 -0.00022 -0.00009 0.00008 -0.00006 159 2PY -0.00048 0.00074 0.00000 0.00004 0.00003 160 2PZ 0.00007 -0.00007 -0.00006 0.00006 -0.00002 161 3S -0.00710 0.01113 0.00114 0.00001 -0.00352 162 3PX 0.00028 -0.00025 0.00053 -0.00028 0.00045 163 3PY -0.00012 0.00037 -0.00039 -0.00072 -0.00031 164 3PZ 0.00008 -0.00013 0.00039 -0.00014 -0.00008 165 4XX 0.00434 -0.00698 -0.00010 -0.00015 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127 3S 0.49498 128 3PX 0.25387 129 3PY 0.17399 130 3PZ 0.26762 131 4XX -0.00743 132 4YY 0.00526 133 4ZZ -0.00003 134 4XY 0.01112 135 4XZ 0.01091 136 4YZ 0.01425 137 17 C 1S 1.99193 138 2S 0.70992 139 2PX 0.73001 140 2PY 0.53059 141 2PZ 0.72493 142 3S 0.45533 143 3PX 0.24764 144 3PY 0.09849 145 3PZ 0.23701 146 4XX 0.01406 147 4YY 0.00335 148 4ZZ 0.01373 149 4XY 0.01768 150 4XZ 0.00681 151 4YZ 0.01937 152 18 H 1S 0.54013 153 2S 0.30934 154 19 H 1S 0.54160 155 2S 0.31784 156 20 O 1S 1.99234 157 2S 0.89932 158 2PX 0.93697 159 2PY 0.96356 160 2PZ 1.01237 161 3S 1.00625 162 3PX 0.52122 163 3PY 0.55960 164 3PZ 0.56880 165 4XX 0.00128 166 4YY -0.00122 167 4ZZ -0.00484 168 4XY 0.00765 169 4XZ 0.00371 170 4YZ 0.00696 171 21 O 1S 1.99234 172 2S 0.89932 173 2PX 0.93697 174 2PY 0.96357 175 2PZ 1.01235 176 3S 1.00625 177 3PX 0.52122 178 3PY 0.55961 179 3PZ 0.56878 180 4XX 0.00128 181 4YY -0.00122 182 4ZZ -0.00484 183 4XY 0.00766 184 4XZ 0.00371 185 4YZ 0.00696 186 22 H 1S 0.52971 187 2S 0.30213 188 23 H 1S 0.52970 189 2S 0.30213 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906249 0.509928 -0.043944 -0.031231 -0.023518 0.553410 2 C 0.509928 4.906214 0.553427 -0.023519 -0.031230 -0.043944 3 C -0.043944 0.553427 4.999258 0.374478 -0.033025 -0.022710 4 C -0.031231 -0.023519 0.374478 5.060590 0.333679 -0.033022 5 C -0.023518 -0.031230 -0.033025 0.333679 5.060581 0.374475 6 C 0.553410 -0.043944 -0.022710 -0.033022 0.374475 4.999279 7 H 0.367131 -0.051750 0.006077 -0.000156 0.005698 -0.052128 8 H -0.051751 0.367130 -0.052127 0.005698 -0.000156 0.006077 9 H 0.007379 -0.042415 0.361913 -0.051200 0.005215 0.000137 10 H 0.001074 0.003492 -0.033818 0.352744 -0.027674 0.001388 11 H 0.003493 0.001073 0.001389 -0.027676 0.352749 -0.033813 12 H -0.042416 0.007379 0.000137 0.005215 -0.051199 0.361914 13 H 0.001687 -0.005862 -0.039433 0.375819 -0.034061 0.002385 14 H -0.005864 0.001688 0.002383 -0.034060 0.375820 -0.039436 15 C -0.016900 -0.022832 -0.006324 -0.014420 -0.004123 0.109663 16 C -0.022837 -0.016889 0.109653 -0.004118 -0.014422 -0.006324 17 C -0.000126 -0.000126 0.000261 -0.000448 -0.000448 0.000261 18 H 0.000006 0.000006 -0.000074 0.000065 0.000065 -0.000074 19 H -0.000062 -0.000062 0.000714 0.000523 0.000522 0.000714 20 O 0.000580 0.000474 -0.000388 0.000320 -0.004496 -0.010798 21 O 0.000474 0.000580 -0.010795 -0.004500 0.000321 -0.000389 22 H -0.004215 0.002106 0.001041 0.000286 0.000461 -0.018629 23 H 0.002106 -0.004214 -0.018624 0.000461 0.000286 0.001041 7 8 9 10 11 12 1 C 0.367131 -0.051751 0.007379 0.001074 0.003493 -0.042416 2 C -0.051750 0.367130 -0.042415 0.003492 0.001073 0.007379 3 C 0.006077 -0.052127 0.361913 -0.033818 0.001389 0.000137 4 C -0.000156 0.005698 -0.051200 0.352744 -0.027676 0.005215 5 C 0.005698 -0.000156 0.005215 -0.027674 0.352749 -0.051199 6 C -0.052128 0.006077 0.000137 0.001388 -0.033813 0.361914 7 H 0.624219 -0.007408 -0.000145 0.000017 -0.000199 -0.007994 8 H -0.007408 0.624220 -0.007995 -0.000199 0.000017 -0.000145 9 H -0.000145 -0.007995 0.613634 -0.000665 -0.000156 -0.000004 10 H 0.000017 -0.000199 -0.000665 0.605947 -0.012412 -0.000156 11 H -0.000199 0.000017 -0.000156 -0.012412 0.605942 -0.000667 12 H -0.007994 -0.000145 -0.000004 -0.000156 -0.000667 0.613633 13 H -0.000001 -0.000050 -0.000657 -0.042570 0.004405 -0.000112 14 H -0.000050 -0.000001 -0.000112 0.004405 -0.042568 -0.000656 15 C 0.000631 -0.000074 0.001099 0.000553 -0.010505 -0.008904 16 C -0.000074 0.000631 -0.008901 -0.010511 0.000553 0.001100 17 C 0.000000 0.000000 -0.000038 -0.000292 -0.000291 -0.000038 18 H 0.000000 0.000000 0.000000 0.000259 0.000259 0.000000 19 H 0.000000 0.000000 0.000009 -0.001804 -0.001802 0.000009 20 O -0.000014 0.000001 -0.000011 0.000124 0.013077 0.000524 21 O 0.000001 -0.000014 0.000523 0.013083 0.000124 -0.000011 22 H 0.000298 0.000020 -0.000034 -0.000050 0.000522 -0.000380 23 H 0.000020 0.000298 -0.000380 0.000522 -0.000050 -0.000034 13 14 15 16 17 18 1 C 0.001687 -0.005864 -0.016900 -0.022837 -0.000126 0.000006 2 C -0.005862 0.001688 -0.022832 -0.016889 -0.000126 0.000006 3 C -0.039433 0.002383 -0.006324 0.109653 0.000261 -0.000074 4 C 0.375819 -0.034060 -0.014420 -0.004118 -0.000448 0.000065 5 C -0.034061 0.375820 -0.004123 -0.014422 -0.000448 0.000065 6 C 0.002385 -0.039436 0.109663 -0.006324 0.000261 -0.000074 7 H -0.000001 -0.000050 0.000631 -0.000074 0.000000 0.000000 8 H -0.000050 -0.000001 -0.000074 0.000631 0.000000 0.000000 9 H -0.000657 -0.000112 0.001099 -0.008901 -0.000038 0.000000 10 H -0.042570 0.004405 0.000553 -0.010511 -0.000292 0.000259 11 H 0.004405 -0.042568 -0.010505 0.000553 -0.000291 0.000259 12 H -0.000112 -0.000656 -0.008904 0.001100 -0.000038 0.000000 13 H 0.602097 -0.012447 0.000341 0.002064 -0.000014 -0.000002 14 H -0.012447 0.602094 0.002064 0.000341 -0.000014 -0.000002 15 C 0.000341 0.002064 4.923716 0.490223 -0.058175 0.003982 16 C 0.002064 0.000341 0.490223 4.923717 -0.058175 0.003982 17 C -0.000014 -0.000014 -0.058175 -0.058175 4.669062 0.366223 18 H -0.000002 -0.000002 0.003982 0.003982 0.366223 0.618311 19 H 0.000088 0.000088 0.004887 0.004887 0.360623 -0.072754 20 O -0.000028 0.000029 0.230645 -0.039175 0.255655 -0.035474 21 O 0.000029 -0.000028 -0.039176 0.230647 0.255653 -0.035473 22 H 0.000003 -0.000059 0.381031 -0.042178 0.005649 0.000081 23 H -0.000059 0.000003 -0.042178 0.381030 0.005649 0.000081 19 20 21 22 23 1 C -0.000062 0.000580 0.000474 -0.004215 0.002106 2 C -0.000062 0.000474 0.000580 0.002106 -0.004214 3 C 0.000714 -0.000388 -0.010795 0.001041 -0.018624 4 C 0.000523 0.000320 -0.004500 0.000286 0.000461 5 C 0.000522 -0.004496 0.000321 0.000461 0.000286 6 C 0.000714 -0.010798 -0.000389 -0.018629 0.001041 7 H 0.000000 -0.000014 0.000001 0.000298 0.000020 8 H 0.000000 0.000001 -0.000014 0.000020 0.000298 9 H 0.000009 -0.000011 0.000523 -0.000034 -0.000380 10 H -0.001804 0.000124 0.013083 -0.000050 0.000522 11 H -0.001802 0.013077 0.000124 0.000522 -0.000050 12 H 0.000009 0.000524 -0.000011 -0.000380 -0.000034 13 H 0.000088 -0.000028 0.000029 0.000003 -0.000059 14 H 0.000088 0.000029 -0.000028 -0.000059 0.000003 15 C 0.004887 0.230645 -0.039176 0.381031 -0.042178 16 C 0.004887 -0.039175 0.230647 -0.042178 0.381030 17 C 0.360623 0.255655 0.255653 0.005649 0.005649 18 H -0.072754 -0.035474 -0.035473 0.000081 0.000081 19 H 0.665526 -0.050940 -0.050940 -0.000394 -0.000394 20 O -0.050940 8.190571 -0.042485 -0.036733 0.002500 21 O -0.050940 -0.042485 8.190563 0.002500 -0.036732 22 H -0.000394 -0.036733 0.002500 0.540701 -0.000192 23 H -0.000394 0.002500 -0.036732 -0.000192 0.540696 Mulliken charges: 1 1 C -0.110653 2 C -0.110655 3 C -0.149468 4 C -0.285529 5 C -0.285520 6 C -0.149474 7 H 0.115826 8 H 0.115827 9 H 0.122803 10 H 0.146542 11 H 0.146535 12 H 0.122806 13 H 0.146376 14 H 0.146380 15 C 0.074774 16 C 0.074775 17 C 0.199151 18 H 0.150531 19 H 0.140559 20 O -0.473957 21 O -0.473956 22 H 0.168164 23 H 0.168163 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005173 2 C 0.005173 3 C -0.026666 4 C 0.007390 5 C 0.007395 6 C -0.026668 15 C 0.242938 16 C 0.242938 17 C 0.490240 20 O -0.473957 21 O -0.473956 APT charges: 1 1 C -0.099212 2 C -0.099165 3 C 0.123501 4 C 0.068939 5 C 0.068945 6 C 0.123526 7 H 0.001912 8 H 0.001911 9 H -0.027093 10 H -0.021291 11 H -0.021298 12 H -0.027089 13 H -0.041895 14 H -0.041896 15 C 0.345734 16 C 0.345741 17 C 0.788445 18 H -0.078359 19 H -0.070691 20 O -0.678484 21 O -0.678513 22 H 0.008164 23 H 0.008167 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097300 2 C -0.097254 3 C 0.096409 4 C 0.005752 5 C 0.005752 6 C 0.096437 15 C 0.353898 16 C 0.353908 17 C 0.639395 20 O -0.678484 21 O -0.678513 Electronic spatial extent (au): = 1462.8770 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2912 Y= 0.0000 Z= -0.2504 Tot= 0.3841 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0615 YY= -66.2574 ZZ= -61.0980 XY= 0.0000 XZ= 2.5921 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5892 YY= -1.7851 ZZ= 3.3743 XY= 0.0000 XZ= 2.5921 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3326 YYY= -0.0008 ZZZ= -4.5895 XYY= -4.5858 XXY= 0.0008 XXZ= 2.3230 XZZ= 4.2930 YZZ= 0.0002 YYZ= -4.6297 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3492 YYYY= -454.0212 ZZZZ= -400.8074 XXXY= 0.0008 XXXZ= 25.2444 YYYX= -0.0011 YYYZ= 0.0007 ZZZX= -1.4213 ZZZY= -0.0013 XXYY= -270.3066 XXZZ= -230.4597 YYZZ= -137.0170 XXYZ= 0.0013 YYXZ= 2.4752 ZZXY= -0.0004 N-N= 6.505334500757D+02 E-N=-2.466035433084D+03 KE= 4.958567161714D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176835 29.026212 2 O -19.176831 29.026291 3 O -10.292297 15.888379 4 O -10.238598 15.880970 5 O -10.238016 15.892084 6 O -10.186435 15.890010 7 O -10.186414 15.884504 8 O -10.180368 15.882764 9 O -10.180192 15.889178 10 O -10.169364 15.876087 11 O -10.168861 15.885790 12 O -1.107168 2.296509 13 O -1.013195 2.785727 14 O -0.829083 1.400528 15 O -0.765909 1.721687 16 O -0.733695 1.473752 17 O -0.728677 1.513929 18 O -0.643758 1.895231 19 O -0.614529 1.756552 20 O -0.603988 1.457191 21 O -0.584676 1.408521 22 O -0.532373 1.336089 23 O -0.511537 1.178827 24 O -0.494177 0.996023 25 O -0.470195 1.352494 26 O -0.446712 1.573911 27 O -0.443552 1.142843 28 O -0.441049 1.573927 29 O -0.405579 1.357445 30 O -0.397902 1.212976 31 O -0.389634 1.719162 32 O -0.384146 1.292288 33 O -0.373287 1.574993 34 O -0.355257 2.366793 35 O -0.348817 1.413652 36 O -0.328580 1.796878 37 O -0.319424 1.470124 38 O -0.317079 1.391308 39 O -0.286258 1.368466 40 O -0.198005 1.279523 41 O -0.185597 1.798742 42 V -0.006986 1.479532 43 V 0.010187 1.673707 44 V 0.083785 0.940045 45 V 0.112324 0.984473 46 V 0.119132 1.770429 47 V 0.122471 1.842652 48 V 0.123159 0.999999 49 V 0.135170 1.073443 50 V 0.144245 1.535428 51 V 0.145258 1.041207 52 V 0.163940 1.653332 53 V 0.171443 1.388434 54 V 0.177647 1.367770 55 V 0.192700 1.270979 56 V 0.197768 2.353290 57 V 0.203002 1.219671 58 V 0.228874 1.314542 59 V 0.236119 1.143562 60 V 0.242718 1.412556 61 V 0.249117 1.439819 62 V 0.304390 1.683470 63 V 0.313626 1.479594 64 V 0.326618 1.752260 65 V 0.370134 2.525675 66 V 0.432160 1.929592 67 V 0.473980 1.814287 68 V 0.477972 1.842653 69 V 0.491399 1.616013 70 V 0.508303 2.036353 71 V 0.523168 2.095549 72 V 0.546530 2.522624 73 V 0.547873 1.755768 74 V 0.548669 2.108129 75 V 0.568905 2.371529 76 V 0.579346 2.171896 77 V 0.607436 2.323830 78 V 0.613355 1.950982 79 V 0.618227 1.942446 80 V 0.636306 2.358901 81 V 0.663090 2.521669 82 V 0.678634 2.532036 83 V 0.712831 2.399506 84 V 0.722928 2.418494 85 V 0.740943 2.512542 86 V 0.751901 2.579587 87 V 0.775361 2.174479 88 V 0.795751 2.393717 89 V 0.798774 2.614826 90 V 0.810700 2.533127 91 V 0.828475 2.500810 92 V 0.842094 2.285728 93 V 0.854433 2.766062 94 V 0.864506 2.706416 95 V 0.880608 2.597110 96 V 0.884452 2.489138 97 V 0.885198 2.710986 98 V 0.887089 2.868322 99 V 0.898055 2.577254 100 V 0.913843 2.700573 101 V 0.937168 2.656019 102 V 0.940300 2.589391 103 V 0.951233 2.714953 104 V 1.007937 2.256273 105 V 1.014393 2.336177 106 V 1.022957 2.836229 107 V 1.027242 2.465064 108 V 1.092086 3.076114 109 V 1.099202 2.654243 110 V 1.114145 2.823460 111 V 1.149210 2.616002 112 V 1.151860 2.999947 113 V 1.189451 2.470874 114 V 1.204052 2.548125 115 V 1.251270 2.394754 116 V 1.264396 2.522644 117 V 1.367269 2.620168 118 V 1.370448 2.851784 119 V 1.398335 2.557569 120 V 1.427068 2.655275 121 V 1.432162 2.569737 122 V 1.438595 2.643742 123 V 1.475739 2.604530 124 V 1.492044 2.727386 125 V 1.526425 2.731798 126 V 1.585288 2.729114 127 V 1.639984 2.848149 128 V 1.661087 2.867826 129 V 1.720438 2.847460 130 V 1.723417 2.956313 131 V 1.758454 2.890045 132 V 1.770893 3.084048 133 V 1.794191 3.089685 134 V 1.860011 3.080347 135 V 1.877777 3.223073 136 V 1.885339 3.369060 137 V 1.908420 3.243910 138 V 1.935614 3.247701 139 V 1.958247 3.419518 140 V 1.976517 3.549596 141 V 1.978374 3.699657 142 V 1.981019 3.551326 143 V 2.000539 3.502490 144 V 2.019369 3.666361 145 V 2.041588 3.521340 146 V 2.088895 3.490916 147 V 2.120237 3.689747 148 V 2.140821 3.517880 149 V 2.160216 3.640652 150 V 2.230112 3.505958 151 V 2.254877 3.549629 152 V 2.262030 3.557642 153 V 2.279889 3.600175 154 V 2.291938 3.680106 155 V 2.309602 3.817598 156 V 2.318545 3.601899 157 V 2.371178 3.779162 158 V 2.401509 3.844970 159 V 2.434364 3.875116 160 V 2.448090 3.771397 161 V 2.451439 3.854181 162 V 2.484077 3.927507 163 V 2.522262 3.909280 164 V 2.545384 4.007316 165 V 2.598901 4.362544 166 V 2.627403 4.427861 167 V 2.645180 4.262195 168 V 2.675689 4.223219 169 V 2.692960 4.304454 170 V 2.694418 4.369069 171 V 2.736158 4.291619 172 V 2.765927 4.303053 173 V 2.803892 4.577639 174 V 2.866863 4.485891 175 V 2.879942 4.651905 176 V 2.944565 4.768116 177 V 3.105769 4.916562 178 V 3.131191 4.838738 179 V 4.006234 10.862504 180 V 4.105770 10.794561 181 V 4.127666 10.147710 182 V 4.252018 10.394664 183 V 4.268091 10.250162 184 V 4.362065 10.479359 185 V 4.370178 10.258842 186 V 4.448575 10.340559 187 V 4.489349 10.367748 188 V 4.649656 10.705344 189 V 4.874519 11.552606 Total kinetic energy from orbitals= 4.958567161714D+02 Exact polarizability: 121.188 0.000 96.577 6.401 0.000 86.090 Approx polarizability: 204.011 0.002 180.117 8.212 -0.001 127.240 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -528.8228 -6.6006 0.0006 0.0008 0.0009 1.2690 Low frequencies --- 12.4818 98.5236 123.2755 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.6040240 5.1133828 9.0104634 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 -- -528.8228 98.5189 123.2720 Red. masses -- 6.9480 4.2689 2.4722 Frc consts -- 1.1448 0.0244 0.0221 IR Inten -- 0.4123 0.0098 10.1026 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.03 -0.08 0.09 -0.02 -0.02 0.00 -0.02 2 6 0.01 -0.06 -0.03 0.08 0.09 0.02 -0.02 0.00 -0.02 3 6 0.33 -0.08 -0.14 0.19 -0.06 0.01 -0.01 0.00 -0.03 4 6 0.00 0.00 0.02 0.07 -0.15 0.02 0.03 0.00 -0.04 5 6 0.00 0.00 0.02 -0.07 -0.15 -0.02 0.03 0.00 -0.04 6 6 0.33 0.08 -0.14 -0.19 -0.06 -0.01 -0.01 0.00 -0.03 7 1 -0.16 -0.01 0.14 -0.14 0.17 -0.03 -0.03 0.00 -0.01 8 1 -0.16 0.01 0.14 0.14 0.17 0.03 -0.03 0.00 -0.01 9 1 0.16 -0.06 -0.05 0.31 -0.06 0.07 -0.02 0.00 -0.03 10 1 -0.03 -0.01 0.14 0.09 -0.24 0.08 0.04 -0.01 -0.08 11 1 -0.03 0.01 0.14 -0.09 -0.24 -0.08 0.04 0.01 -0.08 12 1 0.16 0.06 -0.05 -0.31 -0.06 -0.07 -0.02 0.00 -0.03 13 1 -0.11 0.02 -0.10 0.07 -0.10 -0.02 0.06 0.01 -0.02 14 1 -0.11 -0.02 -0.10 -0.07 -0.10 0.02 0.06 -0.01 -0.02 15 6 -0.28 -0.10 0.20 0.05 -0.06 0.06 0.00 0.00 0.02 16 6 -0.28 0.10 0.20 -0.05 -0.06 -0.06 0.00 0.00 0.02 17 6 -0.04 0.00 -0.01 0.00 0.18 0.00 0.18 0.00 -0.15 18 1 -0.04 0.00 -0.01 0.00 0.18 0.00 0.11 0.00 -0.63 19 1 -0.04 0.00 -0.01 0.00 0.30 0.00 0.67 0.00 -0.06 20 8 -0.03 0.02 -0.03 0.03 0.08 0.15 -0.09 -0.01 0.13 21 8 -0.03 -0.02 -0.03 -0.03 0.08 -0.15 -0.09 0.01 0.13 22 1 0.23 0.15 -0.19 0.07 -0.18 0.15 0.04 0.00 0.01 23 1 0.23 -0.15 -0.19 -0.07 -0.18 -0.15 0.04 0.00 0.01 4 5 6 A A A Frequencies -- 135.1362 173.0529 200.0850 Red. masses -- 4.5141 4.0371 1.8499 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0262 0.4438 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.02 0.08 -0.05 0.00 0.06 0.02 -0.03 -0.02 2 6 0.08 -0.02 -0.08 -0.05 0.00 0.06 -0.02 -0.03 0.02 3 6 0.21 -0.07 -0.16 0.04 0.00 -0.06 0.00 -0.02 -0.01 4 6 -0.03 0.01 -0.05 0.21 0.00 -0.11 0.16 0.01 -0.05 5 6 0.03 0.01 0.05 0.21 0.00 -0.11 -0.16 0.01 0.05 6 6 -0.21 -0.07 0.16 0.04 0.00 -0.06 0.00 -0.02 0.01 7 1 -0.16 -0.05 0.15 -0.15 0.00 0.13 0.06 -0.02 -0.06 8 1 0.16 -0.05 -0.15 -0.15 0.00 0.13 -0.06 -0.02 0.06 9 1 0.28 -0.08 -0.22 0.04 0.00 -0.07 -0.03 -0.01 -0.02 10 1 -0.10 0.05 0.13 0.24 0.02 -0.23 0.31 -0.16 -0.31 11 1 0.10 0.05 -0.13 0.24 -0.02 -0.23 -0.31 -0.16 0.31 12 1 -0.28 -0.08 0.22 0.04 0.00 -0.07 0.03 -0.01 0.02 13 1 -0.20 0.04 -0.23 0.30 -0.01 -0.02 0.42 0.21 0.10 14 1 0.20 0.04 0.23 0.30 0.01 -0.02 -0.42 0.21 -0.10 15 6 0.06 0.07 -0.09 0.02 0.00 -0.09 0.01 0.02 0.00 16 6 -0.06 0.07 0.09 0.02 0.00 -0.09 -0.01 0.02 0.00 17 6 0.00 -0.02 0.00 -0.19 0.00 0.15 0.00 0.00 0.00 18 1 0.00 0.06 0.00 -0.17 0.00 0.27 0.00 0.05 0.00 19 1 0.00 -0.21 0.00 -0.30 0.00 0.13 0.00 -0.05 0.00 20 8 0.08 0.02 -0.18 -0.12 0.00 0.09 0.04 0.01 -0.05 21 8 -0.08 0.02 0.18 -0.12 0.00 0.09 -0.04 0.01 0.05 22 1 -0.09 0.09 -0.06 0.09 -0.01 -0.10 0.00 0.03 -0.01 23 1 0.09 0.09 0.06 0.09 0.01 -0.10 0.00 0.03 0.01 7 8 9 A A A Frequencies -- 244.2557 278.3688 369.6576 Red. masses -- 6.9581 4.5426 3.0234 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3913 0.2554 0.6301 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 -0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 2 6 -0.02 0.12 0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 3 6 -0.06 0.10 0.08 0.05 0.01 0.10 0.12 -0.01 -0.04 4 6 -0.04 0.08 0.05 0.00 0.00 0.11 -0.13 0.00 0.04 5 6 0.04 0.08 -0.05 0.00 0.00 0.11 -0.13 0.00 0.04 6 6 0.06 0.10 -0.08 0.05 -0.01 0.10 0.12 0.01 -0.04 7 1 0.02 0.14 -0.05 0.46 0.00 -0.23 -0.15 0.02 0.18 8 1 -0.02 0.14 0.05 0.46 0.00 -0.23 -0.15 -0.02 0.18 9 1 0.00 0.09 0.06 0.08 0.01 0.12 0.20 -0.03 -0.08 10 1 -0.05 0.10 0.06 -0.01 0.00 0.14 -0.19 -0.01 0.28 11 1 0.05 0.10 -0.06 -0.01 0.00 0.14 -0.19 0.01 0.28 12 1 0.00 0.09 -0.06 0.08 -0.01 0.12 0.20 0.03 -0.08 13 1 -0.05 0.00 0.07 -0.02 0.01 0.09 -0.32 0.00 -0.15 14 1 0.05 0.00 -0.07 -0.02 -0.01 0.09 -0.32 0.00 -0.15 15 6 0.12 -0.25 0.00 -0.05 0.01 -0.12 0.12 0.00 -0.16 16 6 -0.12 -0.25 0.00 -0.05 -0.01 -0.12 0.12 0.00 -0.16 17 6 0.00 0.05 0.00 -0.13 0.00 -0.05 0.00 0.00 -0.01 18 1 0.00 0.35 0.00 -0.14 0.00 -0.13 -0.01 0.00 -0.07 19 1 0.00 -0.08 0.00 -0.04 0.00 -0.04 0.05 0.00 0.00 20 8 0.31 -0.06 -0.10 -0.17 -0.01 0.01 -0.03 -0.01 0.03 21 8 -0.31 -0.06 0.10 -0.17 0.01 0.01 -0.03 0.01 0.03 22 1 0.22 -0.31 0.01 -0.08 -0.03 -0.07 0.18 -0.01 -0.17 23 1 -0.22 -0.31 -0.01 -0.08 0.03 -0.07 0.18 0.01 -0.17 10 11 12 A A A Frequencies -- 507.8284 539.4784 592.9173 Red. masses -- 4.7174 4.0279 3.8953 Frc consts -- 0.7168 0.6907 0.8068 IR Inten -- 6.5673 0.8391 0.0386 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.04 0.20 0.21 0.14 0.00 0.04 -0.06 -0.16 2 6 0.14 0.04 -0.20 -0.21 0.14 0.00 -0.04 -0.06 0.16 3 6 -0.11 0.05 0.02 -0.02 0.03 -0.14 0.10 -0.04 0.01 4 6 -0.02 -0.11 -0.05 -0.03 -0.15 -0.16 0.01 0.06 0.04 5 6 0.02 -0.11 0.05 0.03 -0.15 0.16 -0.01 0.06 -0.04 6 6 0.11 0.05 -0.02 0.02 0.03 0.14 -0.11 -0.03 -0.01 7 1 -0.31 -0.03 0.37 0.45 0.05 -0.11 0.18 0.04 -0.33 8 1 0.31 -0.03 -0.37 -0.45 0.05 0.11 -0.18 0.04 0.33 9 1 0.03 0.03 0.06 0.01 0.05 0.10 -0.05 -0.02 -0.02 10 1 0.02 -0.10 -0.17 -0.08 -0.09 -0.12 -0.05 0.08 0.25 11 1 -0.02 -0.10 0.17 0.08 -0.09 0.12 0.05 0.08 -0.25 12 1 -0.03 0.03 -0.06 -0.01 0.05 -0.10 0.05 -0.02 0.02 13 1 0.10 -0.10 0.06 -0.09 -0.09 -0.25 -0.17 0.03 -0.11 14 1 -0.10 -0.10 -0.06 0.09 -0.09 0.25 0.17 0.03 0.11 15 6 -0.20 0.00 0.17 0.00 0.00 0.03 -0.19 0.00 0.18 16 6 0.20 0.00 -0.17 0.00 0.00 -0.03 0.19 0.00 -0.18 17 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 18 1 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 20 8 0.06 0.03 -0.06 0.01 -0.01 -0.01 0.05 0.03 -0.06 21 8 -0.06 0.03 0.06 -0.01 -0.01 0.01 -0.05 0.03 0.06 22 1 -0.13 0.03 0.12 -0.10 -0.05 0.11 -0.24 -0.04 0.23 23 1 0.13 0.03 -0.12 0.10 -0.05 -0.11 0.24 -0.04 -0.23 13 14 15 A A A Frequencies -- 595.6406 707.3946 745.7550 Red. masses -- 5.4318 1.2350 5.6446 Frc consts -- 1.1354 0.3641 1.8496 IR Inten -- 0.8943 31.5995 1.8727 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.03 0.17 -0.04 -0.02 0.04 -0.03 -0.01 0.04 2 6 0.14 0.03 0.17 -0.04 0.02 0.04 -0.03 0.01 0.04 3 6 0.02 0.31 -0.02 0.01 -0.05 -0.01 -0.01 0.01 0.01 4 6 -0.05 0.05 -0.20 0.00 0.00 -0.02 -0.02 0.01 0.00 5 6 -0.05 -0.05 -0.20 0.00 0.00 -0.02 -0.02 -0.01 0.00 6 6 0.02 -0.31 -0.02 0.01 0.05 -0.01 -0.01 -0.01 0.01 7 1 0.03 0.21 0.08 0.31 0.03 -0.24 0.27 0.07 -0.22 8 1 0.03 -0.21 0.08 0.31 -0.03 -0.24 0.27 -0.07 -0.22 9 1 0.04 0.30 -0.09 0.39 -0.11 -0.24 0.20 -0.02 -0.13 10 1 -0.09 -0.04 0.04 0.00 0.02 -0.02 0.03 -0.04 -0.07 11 1 -0.09 0.04 0.04 0.00 -0.02 -0.02 0.03 0.04 -0.07 12 1 0.04 -0.30 -0.09 0.39 0.11 -0.24 0.20 0.02 -0.13 13 1 -0.14 -0.11 -0.20 -0.01 -0.01 -0.02 0.05 0.04 0.05 14 1 -0.14 0.11 -0.20 -0.01 0.01 -0.02 0.05 -0.04 0.05 15 6 -0.05 0.02 0.07 0.01 0.02 0.03 -0.09 0.02 -0.09 16 6 -0.05 -0.02 0.07 0.01 -0.02 0.03 -0.09 -0.02 -0.09 17 6 -0.01 0.00 -0.01 -0.02 0.00 -0.01 0.13 0.00 0.13 18 1 -0.01 0.00 -0.01 -0.02 0.00 -0.01 0.15 0.00 0.10 19 1 -0.02 0.00 -0.01 -0.03 0.00 -0.02 0.26 0.00 0.18 20 8 -0.01 0.00 -0.01 -0.01 -0.04 0.00 0.00 0.36 0.00 21 8 -0.01 0.00 -0.01 -0.01 0.04 0.00 0.00 -0.36 0.00 22 1 -0.20 0.00 0.14 -0.26 -0.06 0.19 0.14 -0.22 0.04 23 1 -0.20 0.00 0.14 -0.26 0.06 0.19 0.14 0.22 0.04 16 17 18 A A A Frequencies -- 782.8956 811.9930 834.9210 Red. masses -- 1.2027 1.8122 1.4812 Frc consts -- 0.4343 0.7040 0.6083 IR Inten -- 8.7265 0.0033 19.2697 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 -0.10 -0.04 0.02 -0.06 -0.01 0.00 2 6 -0.03 0.00 0.03 0.10 -0.04 -0.02 0.06 -0.01 0.00 3 6 -0.02 0.05 0.00 0.02 0.06 -0.01 0.02 0.02 -0.01 4 6 -0.03 0.03 0.02 0.03 -0.02 -0.03 0.02 -0.01 -0.06 5 6 -0.03 -0.03 0.02 -0.03 -0.02 0.03 -0.02 -0.01 0.06 6 6 -0.02 -0.05 0.00 -0.02 0.06 0.01 -0.02 0.02 0.01 7 1 0.22 0.09 -0.21 0.15 0.00 -0.17 0.14 0.04 -0.18 8 1 0.22 -0.09 -0.21 -0.15 0.00 0.17 -0.14 0.04 0.18 9 1 0.06 0.03 -0.08 -0.47 0.14 0.25 -0.17 0.05 0.10 10 1 0.07 -0.09 -0.16 0.00 -0.04 0.10 -0.03 0.01 0.05 11 1 0.07 0.09 -0.16 0.00 -0.04 -0.10 0.03 0.01 -0.05 12 1 0.06 -0.03 -0.08 0.47 0.14 -0.25 0.17 0.05 -0.10 13 1 0.15 0.12 0.15 -0.06 -0.03 -0.11 -0.07 0.02 -0.15 14 1 0.15 -0.12 0.15 0.06 -0.03 0.11 0.07 0.02 0.15 15 6 -0.01 -0.02 0.00 0.08 0.07 0.02 -0.08 -0.06 -0.05 16 6 -0.01 0.02 0.00 -0.08 0.07 -0.02 0.08 -0.06 0.05 17 6 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.03 0.00 18 1 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.08 0.00 19 1 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 0.06 0.00 20 8 0.01 -0.03 0.00 0.04 -0.05 0.03 0.00 0.01 0.01 21 8 0.01 0.03 0.00 -0.04 -0.05 -0.03 0.00 0.01 -0.01 22 1 0.36 0.21 -0.32 -0.18 -0.05 0.21 0.36 0.21 -0.42 23 1 0.37 -0.21 -0.32 0.18 -0.05 -0.21 -0.36 0.21 0.42 19 20 21 A A A Frequencies -- 840.1787 855.6457 875.8238 Red. masses -- 2.2464 1.4310 3.2616 Frc consts -- 0.9343 0.6173 1.4741 IR Inten -- 0.0201 0.2015 20.3569 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.05 0.02 -0.01 -0.04 0.04 0.02 -0.03 2 6 -0.05 0.01 -0.05 0.02 0.01 -0.04 -0.04 0.02 0.03 3 6 -0.03 0.08 -0.05 0.02 0.05 -0.05 0.00 -0.04 0.01 4 6 0.11 0.14 0.10 -0.05 0.06 0.08 -0.02 0.01 -0.01 5 6 0.11 -0.14 0.10 -0.05 -0.06 0.08 0.02 0.01 0.01 6 6 -0.03 -0.08 -0.05 0.02 -0.05 -0.05 0.00 -0.04 -0.01 7 1 -0.03 0.02 -0.09 -0.26 0.01 0.14 -0.13 0.01 0.10 8 1 -0.03 -0.02 -0.09 -0.26 -0.01 0.14 0.13 0.01 -0.10 9 1 -0.01 0.07 -0.24 0.14 0.03 -0.18 0.21 -0.07 -0.09 10 1 -0.08 0.41 0.35 0.13 -0.18 -0.17 -0.01 0.04 -0.05 11 1 -0.08 -0.41 0.35 0.13 0.18 -0.17 0.01 0.04 0.05 12 1 -0.01 -0.07 -0.24 0.14 -0.03 -0.18 -0.21 -0.07 0.09 13 1 -0.21 -0.15 -0.06 0.22 0.31 0.21 0.00 0.03 0.00 14 1 -0.21 0.15 -0.06 0.22 -0.31 0.21 0.00 0.03 0.00 15 6 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.17 0.08 16 6 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.17 -0.08 17 6 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.12 0.00 18 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.16 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 21 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 22 1 0.04 0.04 -0.03 -0.18 -0.12 0.16 0.35 0.38 -0.20 23 1 0.04 -0.04 -0.03 -0.18 0.12 0.16 -0.35 0.38 0.20 22 23 24 A A A Frequencies -- 924.8033 948.6798 961.8722 Red. masses -- 2.2214 3.1666 1.2944 Frc consts -- 1.1194 1.6791 0.7056 IR Inten -- 0.6120 48.4204 1.5860 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.04 0.02 0.01 -0.04 0.03 -0.03 -0.04 2 6 0.04 0.04 0.04 -0.02 0.01 0.04 0.03 0.03 -0.04 3 6 -0.02 -0.12 0.09 0.00 -0.03 0.02 -0.05 0.01 0.06 4 6 -0.05 0.04 -0.14 -0.01 0.01 -0.04 0.00 -0.04 -0.02 5 6 0.05 0.04 0.14 0.01 0.01 0.04 0.00 0.04 -0.02 6 6 0.02 -0.12 -0.09 0.00 -0.03 -0.02 -0.05 -0.01 0.06 7 1 -0.22 0.24 -0.07 -0.22 0.03 0.11 -0.24 -0.10 0.20 8 1 0.22 0.24 0.07 0.22 0.03 -0.11 -0.24 0.10 0.20 9 1 -0.05 -0.11 0.25 -0.06 -0.02 0.08 0.50 -0.07 -0.15 10 1 -0.09 0.24 -0.28 -0.02 0.06 -0.06 -0.03 0.01 0.01 11 1 0.09 0.24 0.28 0.02 0.06 0.06 -0.03 -0.01 0.01 12 1 0.05 -0.11 -0.26 0.06 -0.02 -0.08 0.50 0.07 -0.15 13 1 -0.05 0.20 -0.21 0.00 0.05 -0.05 -0.02 -0.15 0.02 14 1 0.05 0.20 0.21 0.00 0.05 0.05 -0.02 0.15 0.02 15 6 0.03 0.00 0.01 -0.04 0.01 -0.03 0.00 0.03 0.03 16 6 -0.03 0.00 -0.01 0.04 0.01 0.03 0.00 -0.03 0.03 17 6 0.00 -0.06 0.00 0.00 0.32 0.00 -0.01 0.00 -0.01 18 1 0.00 -0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 19 1 0.00 -0.05 0.00 0.00 0.19 0.00 -0.02 0.00 -0.01 20 8 -0.01 0.04 -0.01 -0.03 -0.16 -0.03 -0.01 0.02 -0.01 21 8 0.01 0.04 0.01 0.03 -0.16 0.03 -0.01 -0.02 -0.01 22 1 -0.01 -0.10 0.11 -0.39 0.20 -0.06 0.12 0.20 -0.15 23 1 0.01 -0.10 -0.11 0.39 0.20 0.06 0.12 -0.20 -0.15 25 26 27 A A A Frequencies -- 962.4939 1007.0707 1012.0954 Red. masses -- 1.7863 5.4125 1.7601 Frc consts -- 0.9750 3.2342 1.0622 IR Inten -- 12.9707 19.6667 7.3887 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.12 0.00 0.01 0.03 0.08 0.06 0.05 2 6 0.03 0.04 -0.12 0.00 -0.01 0.03 -0.08 0.06 -0.05 3 6 -0.01 -0.10 0.02 0.02 -0.03 -0.04 0.05 -0.09 -0.04 4 6 -0.02 0.04 0.06 -0.01 0.02 0.01 0.02 0.03 0.08 5 6 0.02 0.04 -0.06 -0.01 -0.02 0.01 -0.02 0.03 -0.08 6 6 0.01 -0.10 -0.02 0.02 0.03 -0.04 -0.05 -0.09 0.04 7 1 0.51 0.13 -0.33 0.09 0.01 -0.04 -0.15 -0.02 0.27 8 1 -0.51 0.13 0.33 0.09 -0.01 -0.04 0.15 -0.02 -0.27 9 1 0.13 -0.11 0.01 -0.23 0.00 0.02 -0.49 0.00 0.34 10 1 0.02 0.06 -0.09 0.02 -0.04 0.00 0.04 0.01 0.05 11 1 -0.02 0.06 0.09 0.02 0.04 0.00 -0.04 0.01 -0.05 12 1 -0.13 -0.11 -0.01 -0.23 0.00 0.02 0.49 0.00 -0.33 13 1 0.06 0.08 0.12 0.04 0.12 0.00 0.01 0.05 0.06 14 1 -0.06 0.08 -0.12 0.04 -0.12 0.00 -0.01 0.05 -0.06 15 6 -0.01 0.01 0.01 0.21 0.06 0.18 -0.02 -0.02 0.01 16 6 0.01 0.01 -0.01 0.21 -0.06 0.18 0.02 -0.02 -0.01 17 6 0.00 0.03 0.00 -0.27 0.00 -0.27 0.00 -0.02 0.00 18 1 0.00 0.06 0.00 -0.27 0.00 -0.26 0.00 -0.02 0.00 19 1 0.00 0.03 0.00 -0.26 0.00 -0.27 0.00 0.00 0.00 20 8 0.00 -0.02 0.00 -0.05 0.17 -0.02 0.01 0.01 0.00 21 8 0.00 -0.02 0.00 -0.05 -0.16 -0.02 -0.01 0.01 0.00 22 1 -0.07 0.04 0.01 0.15 0.24 0.08 0.08 0.01 -0.05 23 1 0.07 0.04 -0.01 0.15 -0.24 0.08 -0.08 0.01 0.05 28 29 30 A A A Frequencies -- 1022.2372 1053.6320 1071.1430 Red. masses -- 2.7683 1.9941 2.0400 Frc consts -- 1.7044 1.3043 1.3791 IR Inten -- 5.1890 5.9467 96.9594 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.11 -0.07 0.03 0.02 0.06 -0.01 -0.03 0.00 2 6 -0.11 0.11 -0.07 -0.03 0.02 -0.06 -0.01 0.03 0.00 3 6 0.05 0.13 -0.02 -0.07 -0.04 0.05 0.03 0.00 -0.04 4 6 0.03 -0.15 0.06 0.17 0.01 -0.01 0.01 -0.01 0.02 5 6 0.03 0.15 0.06 -0.17 0.01 0.01 0.01 0.01 0.02 6 6 0.05 -0.13 -0.02 0.07 -0.04 -0.05 0.03 0.00 -0.04 7 1 0.03 -0.07 -0.21 0.00 0.01 0.08 0.05 -0.08 -0.01 8 1 0.03 0.07 -0.21 0.00 0.01 -0.08 0.05 0.08 -0.01 9 1 0.15 0.17 0.33 0.13 -0.07 -0.06 -0.14 0.03 0.08 10 1 0.05 -0.32 0.23 -0.02 0.13 0.44 0.03 -0.10 0.06 11 1 0.05 0.32 0.23 0.02 0.13 -0.44 0.03 0.10 0.06 12 1 0.15 -0.17 0.33 -0.13 -0.07 0.06 -0.14 -0.03 0.08 13 1 0.03 -0.17 0.06 -0.25 -0.05 -0.38 0.00 0.12 -0.05 14 1 0.03 0.17 0.06 0.25 -0.05 0.38 0.00 -0.12 -0.05 15 6 0.01 -0.02 0.00 0.03 0.01 0.03 0.04 0.11 0.03 16 6 0.01 0.02 0.00 -0.03 0.01 -0.03 0.04 -0.11 0.03 17 6 -0.03 0.00 -0.03 0.00 0.02 0.00 0.12 0.00 0.13 18 1 -0.03 0.00 -0.03 0.00 -0.02 0.00 0.12 0.00 0.11 19 1 -0.01 0.00 -0.02 0.00 -0.05 0.00 0.09 0.00 0.11 20 8 0.01 0.00 0.01 -0.02 -0.01 -0.01 -0.08 0.00 -0.06 21 8 0.01 0.00 0.01 0.02 -0.01 0.01 -0.08 0.00 -0.06 22 1 -0.01 -0.13 0.09 0.06 0.00 0.03 -0.29 0.50 -0.16 23 1 -0.01 0.13 0.09 -0.06 0.00 -0.03 -0.29 -0.50 -0.16 31 32 33 A A A Frequencies -- 1095.3057 1111.4549 1158.1916 Red. masses -- 3.1549 1.7231 1.4830 Frc consts -- 2.2300 1.2541 1.1721 IR Inten -- 0.6398 0.6255 6.9893 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 0.04 0.10 0.03 0.00 0.00 0.00 2 6 0.02 -0.01 0.01 0.04 -0.10 0.03 0.00 0.00 0.00 3 6 0.02 0.01 -0.02 -0.04 0.00 -0.06 0.00 0.00 0.00 4 6 -0.04 0.00 0.01 0.02 -0.11 0.05 0.00 0.00 0.00 5 6 0.04 0.00 -0.01 0.02 0.11 0.05 0.00 0.00 0.00 6 6 -0.02 0.01 0.02 -0.04 0.00 -0.06 0.00 0.00 0.00 7 1 0.01 -0.01 -0.02 -0.13 0.47 -0.10 -0.01 0.02 -0.01 8 1 -0.01 -0.01 0.02 -0.13 -0.47 -0.10 -0.01 -0.02 -0.01 9 1 -0.04 0.03 0.01 -0.10 -0.03 -0.31 0.02 0.00 0.02 10 1 0.01 -0.05 -0.09 0.01 -0.16 0.12 -0.01 0.03 -0.02 11 1 -0.01 -0.05 0.09 0.01 0.16 0.12 -0.01 -0.03 -0.02 12 1 0.04 0.03 -0.01 -0.10 0.03 -0.31 0.02 0.00 0.02 13 1 0.05 0.01 0.08 0.03 -0.24 0.11 0.01 -0.03 0.02 14 1 -0.05 0.01 -0.08 0.03 0.24 0.11 0.01 0.03 0.02 15 6 0.13 0.00 0.21 0.01 0.01 0.00 0.02 -0.01 0.01 16 6 -0.13 0.00 -0.21 0.01 -0.01 0.00 0.02 0.01 0.01 17 6 0.00 0.12 0.00 0.01 0.00 0.01 -0.12 0.00 0.14 18 1 0.00 -0.16 0.00 0.01 0.00 0.01 -0.27 0.00 -0.65 19 1 0.00 -0.19 0.00 0.01 0.00 0.01 0.61 0.00 0.29 20 8 -0.10 -0.04 -0.10 -0.01 0.00 0.00 0.02 -0.01 -0.05 21 8 0.10 -0.04 0.10 -0.01 0.00 0.00 0.02 0.01 -0.05 22 1 0.58 0.12 -0.04 -0.03 0.03 0.00 0.02 -0.01 0.01 23 1 -0.58 0.12 0.04 -0.03 -0.03 0.00 0.02 0.01 0.01 34 35 36 A A A Frequencies -- 1184.5437 1184.7828 1206.1953 Red. masses -- 1.1409 1.1724 1.8403 Frc consts -- 0.9432 0.9696 1.5776 IR Inten -- 47.0156 0.0017 208.2443 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.02 -0.03 0.02 0.00 -0.01 0.00 2 6 -0.01 -0.02 -0.01 -0.02 -0.03 -0.02 0.00 0.01 0.00 3 6 0.02 0.00 0.01 0.04 0.04 0.05 0.01 0.01 0.00 4 6 -0.01 0.02 0.00 -0.01 0.01 -0.01 -0.02 0.00 -0.01 5 6 -0.01 -0.02 0.00 0.01 0.01 0.01 -0.02 0.00 -0.01 6 6 0.02 0.00 0.01 -0.04 0.04 -0.05 0.01 -0.01 0.00 7 1 -0.17 0.38 -0.15 0.16 -0.36 0.15 0.10 -0.23 0.09 8 1 -0.17 -0.38 -0.15 -0.16 -0.36 -0.15 0.10 0.23 0.09 9 1 0.18 0.02 0.37 0.29 0.05 0.46 -0.10 0.00 -0.18 10 1 -0.06 0.28 -0.19 -0.01 0.06 -0.04 -0.02 0.01 -0.02 11 1 -0.06 -0.28 -0.19 0.01 0.06 0.04 -0.02 -0.01 -0.02 12 1 0.18 -0.02 0.37 -0.29 0.05 -0.46 -0.10 0.00 -0.18 13 1 0.02 -0.03 0.05 -0.01 0.10 -0.05 0.07 -0.27 0.20 14 1 0.02 0.03 0.05 0.01 0.10 0.05 0.07 0.27 0.20 15 6 0.03 -0.01 0.01 0.00 0.00 0.00 0.06 -0.05 0.05 16 6 0.03 0.01 0.01 0.00 0.00 0.00 0.06 0.05 0.05 17 6 0.04 0.00 0.01 0.00 0.00 0.00 0.09 0.00 0.06 18 1 0.04 0.00 0.06 0.00 -0.02 0.00 0.09 0.00 0.09 19 1 -0.05 0.00 -0.01 0.00 0.02 0.00 -0.03 0.00 0.03 20 8 -0.03 0.00 -0.02 0.00 0.00 0.00 -0.10 -0.02 -0.08 21 8 -0.03 0.00 -0.02 0.00 0.00 0.00 -0.10 0.02 -0.08 22 1 0.00 -0.03 0.05 0.00 0.00 -0.01 0.31 -0.31 0.18 23 1 0.00 0.03 0.05 0.00 0.00 0.01 0.31 0.31 0.18 37 38 39 A A A Frequencies -- 1208.1163 1236.3031 1298.8964 Red. masses -- 1.0528 1.1805 1.0918 Frc consts -- 0.9053 1.0631 1.0853 IR Inten -- 0.0165 22.2962 3.1958 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 3 6 0.00 0.00 0.00 -0.04 -0.01 0.02 0.02 0.00 -0.01 4 6 0.00 0.00 0.00 0.04 0.00 0.00 0.05 0.01 -0.02 5 6 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 0.01 0.02 6 6 0.00 0.00 0.00 -0.04 0.01 0.02 -0.02 0.00 0.01 7 1 0.00 -0.01 0.00 -0.05 0.14 -0.05 0.02 -0.02 0.00 8 1 0.00 -0.01 0.00 -0.05 -0.14 -0.05 -0.02 -0.02 0.00 9 1 0.01 0.00 0.01 0.10 -0.02 0.03 0.01 0.01 0.04 10 1 0.00 -0.01 0.00 0.06 -0.22 0.21 -0.07 0.40 -0.14 11 1 0.00 -0.01 0.00 0.06 0.22 0.21 0.07 0.40 0.14 12 1 -0.01 0.00 -0.01 0.10 0.02 0.03 -0.01 0.01 -0.04 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 -0.10 -0.41 -0.33 -0.04 -0.51 -0.21 15 6 0.00 0.00 0.01 0.01 -0.01 0.03 0.01 -0.01 0.01 16 6 0.00 0.00 -0.01 0.01 0.01 0.03 -0.01 -0.01 -0.01 17 6 0.00 -0.03 0.00 0.02 0.00 0.02 0.00 0.00 0.00 18 1 0.00 0.71 0.00 0.02 0.00 0.02 0.00 0.00 0.00 19 1 0.00 -0.70 0.00 0.02 0.00 0.02 0.00 -0.03 0.00 20 8 -0.02 0.01 0.02 -0.03 -0.01 -0.03 0.00 0.00 0.00 21 8 0.02 0.01 -0.02 -0.03 0.01 -0.03 0.00 0.00 0.00 22 1 0.02 -0.03 0.02 0.21 -0.15 0.07 -0.03 0.05 -0.02 23 1 -0.02 -0.03 -0.02 0.21 0.15 0.07 0.03 0.05 0.02 40 41 42 A A A Frequencies -- 1307.2813 1318.7106 1371.3558 Red. masses -- 1.2655 1.9469 1.3132 Frc consts -- 1.2743 1.9947 1.4551 IR Inten -- 0.0002 6.0249 0.8590 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.05 -0.05 0.02 -0.04 0.02 2 6 0.00 0.00 0.00 -0.05 -0.05 -0.05 -0.02 -0.04 -0.02 3 6 0.00 0.00 0.00 0.05 -0.02 0.10 -0.02 -0.01 -0.03 4 6 0.00 0.00 0.01 -0.01 0.12 -0.08 -0.02 0.08 -0.06 5 6 0.00 0.00 -0.01 -0.01 -0.12 -0.08 0.02 0.08 0.06 6 6 0.00 0.00 0.00 0.05 0.02 0.10 0.02 -0.01 0.03 7 1 -0.01 0.01 0.00 -0.09 0.14 -0.09 -0.11 0.24 -0.09 8 1 0.01 0.01 0.00 -0.09 -0.14 -0.09 0.11 0.24 0.09 9 1 0.00 0.00 0.00 -0.02 -0.02 0.02 0.17 -0.01 0.28 10 1 0.01 -0.04 0.01 0.09 -0.42 0.34 0.06 -0.36 0.27 11 1 -0.01 -0.04 -0.01 0.09 0.42 0.34 -0.06 -0.36 -0.27 12 1 0.00 0.00 0.00 -0.02 0.02 0.02 -0.17 -0.01 -0.28 13 1 -0.01 0.05 -0.03 0.07 -0.23 0.17 0.08 -0.24 0.18 14 1 0.01 0.05 0.03 0.07 0.23 0.17 -0.08 -0.24 -0.18 15 6 0.06 -0.06 0.05 0.02 -0.03 -0.01 0.00 0.00 0.00 16 6 -0.06 -0.06 -0.05 0.02 0.03 -0.01 0.00 0.00 0.00 17 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.25 0.00 0.01 0.00 0.03 0.00 -0.03 0.00 19 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 20 8 0.01 0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 21 8 -0.01 0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 -0.38 0.46 -0.23 -0.16 0.08 -0.04 0.00 0.00 0.00 23 1 0.38 0.46 0.23 -0.16 -0.08 -0.04 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1403.4388 1453.8219 1464.5503 Red. masses -- 1.5892 2.5662 1.3329 Frc consts -- 1.8442 3.1957 1.6844 IR Inten -- 2.7746 81.0507 4.2216 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 0.03 -0.06 0.03 0.00 0.00 0.00 2 6 0.01 0.06 0.00 0.03 0.06 0.03 0.00 0.00 0.00 3 6 0.04 -0.04 0.09 -0.02 -0.05 -0.08 0.00 0.00 0.00 4 6 -0.03 0.05 -0.09 -0.01 0.07 0.00 0.00 0.01 0.00 5 6 0.03 0.05 0.09 -0.01 -0.07 0.00 0.00 0.01 0.00 6 6 -0.04 -0.04 -0.09 -0.02 0.05 -0.08 0.00 0.00 0.00 7 1 0.20 -0.39 0.16 -0.05 0.07 0.00 0.00 -0.01 0.01 8 1 -0.20 -0.39 -0.16 -0.05 -0.07 0.00 0.00 -0.01 -0.01 9 1 -0.21 -0.05 -0.30 0.04 -0.03 0.27 -0.01 0.00 0.00 10 1 0.01 -0.24 0.16 0.07 -0.20 0.11 0.02 -0.05 0.00 11 1 -0.01 -0.24 -0.16 0.07 0.20 0.11 -0.02 -0.05 0.00 12 1 0.21 -0.05 0.30 0.04 0.03 0.27 0.01 0.00 0.00 13 1 0.07 -0.16 0.11 0.02 -0.24 0.17 -0.02 -0.02 -0.01 14 1 -0.07 -0.16 -0.11 0.02 0.24 0.17 0.02 -0.02 0.01 15 6 0.00 0.00 0.00 -0.07 0.21 -0.01 0.04 -0.03 0.03 16 6 0.00 0.00 0.00 -0.07 -0.21 -0.01 -0.04 -0.03 -0.03 17 6 0.00 0.01 0.00 -0.02 0.00 -0.02 0.00 -0.12 0.00 18 1 0.00 -0.04 0.00 -0.02 0.00 0.01 0.00 0.64 0.00 19 1 0.00 -0.04 0.00 0.02 0.00 -0.01 0.00 0.70 0.00 20 8 0.00 0.00 0.00 0.02 -0.03 0.00 -0.04 0.02 -0.03 21 8 0.00 0.00 0.00 0.02 0.03 0.00 0.04 0.02 0.03 22 1 -0.01 0.00 0.01 0.39 -0.15 0.17 -0.10 0.14 -0.05 23 1 0.01 0.00 -0.01 0.39 0.15 0.17 0.10 0.14 0.05 46 47 48 A A A Frequencies -- 1482.8113 1521.1447 1540.2818 Red. masses -- 1.9114 1.1015 1.2956 Frc consts -- 2.4762 1.5017 1.8110 IR Inten -- 17.0294 1.3327 6.2114 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 -0.03 0.02 -0.01 0.02 0.02 -0.06 0.02 2 6 -0.02 0.11 -0.03 -0.02 -0.01 -0.02 0.02 0.06 0.02 3 6 0.09 0.00 0.12 0.01 0.01 0.01 -0.02 -0.02 -0.02 4 6 -0.01 -0.03 -0.01 -0.01 -0.04 -0.04 0.01 0.04 0.05 5 6 -0.01 0.03 -0.01 0.01 -0.04 0.04 0.01 -0.04 0.05 6 6 0.09 0.00 0.12 -0.01 0.01 -0.01 -0.02 0.02 -0.02 7 1 -0.20 0.23 -0.18 -0.02 0.06 -0.01 -0.03 0.05 -0.02 8 1 -0.20 -0.23 -0.18 0.02 0.06 0.01 -0.03 -0.05 -0.02 9 1 -0.30 0.00 -0.41 -0.02 0.01 -0.02 0.00 -0.02 0.03 10 1 -0.01 0.09 -0.17 -0.23 0.26 0.37 0.23 -0.26 -0.34 11 1 -0.01 -0.09 -0.17 0.23 0.26 -0.37 0.23 0.26 -0.34 12 1 -0.30 0.00 -0.41 0.02 0.01 0.02 0.00 0.02 0.03 13 1 -0.06 0.05 -0.10 0.36 0.25 0.21 -0.35 -0.26 -0.18 14 1 -0.06 -0.05 -0.10 -0.36 0.25 -0.21 -0.35 0.26 -0.18 15 6 -0.01 0.07 0.00 0.00 0.00 0.00 0.01 -0.06 0.01 16 6 -0.01 -0.07 0.00 0.00 0.00 0.00 0.01 0.06 0.01 17 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 18 1 0.00 0.00 0.01 0.00 0.03 0.00 0.01 0.00 0.08 19 1 0.01 0.00 0.00 0.00 0.02 0.00 0.09 0.00 0.02 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 21 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 22 1 0.11 -0.04 0.06 -0.01 0.01 0.00 -0.06 0.03 -0.05 23 1 0.11 0.04 0.06 0.01 0.01 0.00 -0.06 -0.03 -0.05 49 50 51 A A A Frequencies -- 1559.5849 1583.0514 1601.7095 Red. masses -- 2.9910 1.0960 3.6474 Frc consts -- 4.2863 1.6183 5.5132 IR Inten -- 8.0782 7.1268 1.9660 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.22 -0.05 0.00 0.00 0.00 -0.16 0.12 -0.16 2 6 -0.07 -0.22 -0.05 0.00 0.00 0.00 0.16 0.12 0.16 3 6 0.05 0.08 0.06 0.00 0.00 0.00 -0.14 -0.08 -0.17 4 6 0.01 -0.01 0.03 0.00 -0.01 0.00 0.02 0.00 0.03 5 6 0.01 0.01 0.03 0.00 0.01 0.00 -0.02 0.00 -0.03 6 6 0.05 -0.08 0.06 0.00 0.00 0.00 0.14 -0.08 0.17 7 1 0.15 -0.21 0.10 0.00 0.00 0.00 0.09 -0.45 0.04 8 1 0.15 0.21 0.10 0.00 0.00 0.00 -0.09 -0.45 -0.04 9 1 0.06 0.09 0.02 0.00 0.00 0.00 0.14 -0.10 0.25 10 1 0.14 -0.07 -0.37 -0.03 0.04 0.03 -0.04 0.01 0.23 11 1 0.14 0.07 -0.37 -0.03 -0.04 0.03 0.04 0.01 -0.23 12 1 0.06 -0.09 0.02 0.00 0.00 0.00 -0.14 -0.10 -0.25 13 1 -0.28 -0.08 -0.22 0.04 0.03 0.03 0.11 0.07 0.09 14 1 -0.28 0.08 -0.22 0.04 -0.03 0.03 -0.11 0.06 -0.09 15 6 0.00 0.13 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 16 6 0.00 -0.13 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 17 6 -0.01 0.00 -0.01 -0.06 0.00 -0.06 0.00 0.00 0.00 18 1 0.00 0.00 0.04 0.09 0.00 0.68 0.00 0.00 0.00 19 1 0.03 0.00 0.00 0.70 0.00 0.12 0.00 0.00 0.00 20 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 21 8 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 22 1 0.09 -0.06 0.14 0.00 0.00 0.01 -0.02 0.00 0.01 23 1 0.09 0.06 0.14 0.00 0.00 0.01 0.02 0.00 -0.01 52 53 54 A A A Frequencies -- 3017.4190 3020.9100 3036.3421 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6743 5.8096 IR Inten -- 20.5765 106.6936 72.4723 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.02 -0.04 0.00 0.00 0.00 -0.02 0.02 0.04 5 6 -0.03 -0.02 0.04 0.00 0.00 0.00 -0.02 -0.02 0.04 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 10 1 0.12 0.04 0.02 -0.04 -0.01 -0.01 -0.19 -0.07 -0.04 11 1 -0.12 0.04 -0.02 -0.04 0.01 -0.01 -0.19 0.07 -0.04 12 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 13 1 -0.46 0.22 0.47 0.02 -0.01 -0.01 0.45 -0.21 -0.45 14 1 0.46 0.22 -0.47 0.02 0.01 -0.01 0.45 0.21 -0.45 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.03 0.00 -0.06 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.52 0.00 -0.11 -0.01 0.00 0.00 19 1 0.00 0.00 0.00 -0.19 0.00 0.82 0.01 0.00 -0.05 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3061.1948 3069.1172 3087.3864 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1577 6.0495 6.1418 IR Inten -- 86.4883 7.6578 35.9225 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.06 -0.02 -0.01 -0.06 -0.02 0.00 5 6 0.00 0.00 0.00 0.06 -0.02 0.01 -0.06 0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 10 1 0.06 0.02 0.02 0.62 0.25 0.18 0.60 0.24 0.18 11 1 0.06 -0.02 0.02 -0.62 0.25 -0.18 0.60 -0.24 0.18 12 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 13 1 0.00 0.00 0.00 0.07 -0.04 -0.08 0.12 -0.07 -0.14 14 1 0.00 0.00 0.00 -0.07 -0.04 0.08 0.12 0.07 -0.14 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.08 0.00 0.06 0.00 0.00 0.00 0.01 0.00 -0.01 18 1 0.84 0.00 -0.15 0.00 0.00 0.00 -0.05 0.00 0.01 19 1 0.09 0.00 -0.50 0.00 0.00 0.00 -0.02 0.00 0.09 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3153.4885 3159.2495 3171.8831 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4743 IR Inten -- 4.9211 5.7967 49.5595 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.03 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 2 6 -0.02 0.02 -0.03 -0.01 0.01 -0.02 0.02 -0.02 0.03 3 6 -0.01 -0.04 0.00 -0.01 -0.05 0.00 -0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.04 0.00 -0.01 0.05 0.00 0.01 -0.04 0.00 7 1 -0.25 -0.25 -0.35 0.15 0.15 0.21 0.25 0.25 0.36 8 1 0.25 -0.25 0.35 0.15 -0.15 0.21 -0.25 0.25 -0.36 9 1 0.05 0.50 -0.04 0.07 0.63 -0.06 0.05 0.49 -0.04 10 1 0.02 0.01 0.01 0.03 0.01 0.01 0.01 0.00 0.01 11 1 -0.02 0.01 -0.01 0.03 -0.01 0.01 -0.01 0.00 -0.01 12 1 -0.05 0.50 0.04 0.07 -0.63 -0.06 -0.05 0.49 0.04 13 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 14 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3185.8075 3290.9016 3307.6406 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9544 7.0985 IR Inten -- 30.7693 0.0858 1.5883 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 0.30 0.02 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 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.02 0.04 0.05 0.02 0.04 0.05 16 6 0.00 0.00 0.00 -0.02 0.04 -0.05 0.02 -0.04 0.05 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.18 -0.43 -0.53 -0.18 -0.43 -0.53 23 1 0.00 0.00 0.00 0.18 -0.43 0.53 -0.18 0.43 -0.53 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.856921782.033741902.36922 X 0.99987 0.00000 0.01599 Y 0.00000 1.00000 0.00002 Z -0.01599 -0.00002 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91007 1.01274 0.94868 1 imaginary frequencies ignored. Zero-point vibrational energy 509188.8 (Joules/Mol) 121.69904 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.75 177.36 194.43 248.98 287.88 (Kelvin) 351.43 400.51 531.85 730.65 776.19 853.07 856.99 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 1541.13 1575.90 1599.13 1666.38 1704.29 1704.64 1735.44 1738.21 1778.76 1868.82 1880.88 1897.33 1973.07 2019.23 2091.72 2107.16 2133.43 2188.59 2216.12 2243.89 2277.66 2304.50 4341.39 4346.41 4368.61 4404.37 4415.77 4442.05 4537.16 4545.45 4563.63 4583.66 4734.87 4758.95 Zero-point correction= 0.193940 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159505 Sum of electronic and zero-point Energies= -500.294729 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329164 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.548 36.599 94.078 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.770 30.638 23.560 Vibration 1 0.604 1.950 3.483 Vibration 2 0.610 1.930 3.048 Vibration 3 0.613 1.918 2.872 Vibration 4 0.627 1.876 2.402 Vibration 5 0.638 1.840 2.132 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.714 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.429623D-73 -73.366912 -168.933559 Total V=0 0.690238D+16 15.838999 36.470642 Vib (Bot) 0.909648D-87 -87.041127 -200.419600 Vib (Bot) 1 0.208372D+01 0.318840 0.734157 Vib (Bot) 2 0.165651D+01 0.219193 0.504710 Vib (Bot) 3 0.150661D+01 0.178002 0.409865 Vib (Bot) 4 0.116336D+01 0.065716 0.151317 Vib (Bot) 5 0.996521D+00 -0.001514 -0.003485 Vib (Bot) 6 0.801200D+00 -0.096259 -0.221644 Vib (Bot) 7 0.691266D+00 -0.160355 -0.369231 Vib (Bot) 8 0.492622D+00 -0.307486 -0.708012 Vib (Bot) 9 0.321384D+00 -0.492976 -1.135120 Vib (Bot) 10 0.293827D+00 -0.531909 -1.224765 Vib (Bot) 11 0.253672D+00 -0.595728 -1.371714 Vib (Bot) 12 0.251811D+00 -0.598925 -1.379076 Vib (V=0) 0.146145D+03 2.164785 4.984601 Vib (V=0) 1 0.264287D+01 0.422076 0.971867 Vib (V=0) 2 0.223032D+01 0.348367 0.802145 Vib (V=0) 3 0.208741D+01 0.319609 0.735926 Vib (V=0) 4 0.176626D+01 0.247055 0.568865 Vib (V=0) 5 0.161492D+01 0.208152 0.479287 Vib (V=0) 6 0.144442D+01 0.159692 0.367705 Vib (V=0) 7 0.135314D+01 0.131343 0.302428 Vib (V=0) 8 0.120191D+01 0.079872 0.183911 Vib (V=0) 9 0.109438D+01 0.039168 0.090188 Vib (V=0) 10 0.107994D+01 0.033401 0.076908 Vib (V=0) 11 0.106067D+01 0.025580 0.058900 Vib (V=0) 12 0.105983D+01 0.025236 0.058108 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640671D+06 5.806635 13.370271 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001675 -0.000000186 0.000000887 2 6 0.000001989 0.000001447 0.000003113 3 6 -0.000001335 -0.000003330 -0.000000626 4 6 -0.000000097 0.000000774 0.000000298 5 6 -0.000000071 -0.000000001 0.000002467 6 6 0.000001710 0.000000705 -0.000000053 7 1 0.000000659 0.000000261 -0.000000451 8 1 0.000000841 -0.000000143 -0.000000702 9 1 0.000000654 -0.000000208 -0.000001792 10 1 0.000000758 0.000001021 0.000000947 11 1 0.000000396 -0.000001094 -0.000001301 12 1 -0.000000521 -0.000000008 -0.000001430 13 1 -0.000000439 0.000000448 0.000000340 14 1 0.000000497 -0.000000390 0.000000899 15 6 -0.000005055 -0.000002072 -0.000000267 16 6 -0.000000405 0.000002143 -0.000001243 17 6 0.000002004 0.000000264 -0.000000493 18 1 -0.000000398 0.000000339 -0.000000188 19 1 -0.000001207 0.000000223 -0.000001665 20 8 0.000002473 -0.000001787 0.000000055 21 8 0.000001088 0.000002006 0.000000604 22 1 -0.000000783 -0.000000342 -0.000000114 23 1 -0.000001082 -0.000000073 0.000000714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005055 RMS 0.000001321 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003176 RMS 0.000000623 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03189 0.00087 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01688 0.01857 0.02067 0.02137 0.02234 Eigenvalues --- 0.02574 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04650 0.04939 Eigenvalues --- 0.05186 0.05246 0.05743 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11253 Eigenvalues --- 0.11861 0.12445 0.12617 0.15481 0.16307 Eigenvalues --- 0.18370 0.18745 0.23372 0.24269 0.26917 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: R16 R8 D79 D77 D83 1 -0.56539 -0.56536 0.16959 -0.16959 -0.14496 D86 D78 D74 R19 D5 1 0.14495 0.11839 -0.11837 0.11436 0.11054 Angle between quadratic step and forces= 75.43 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006610 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 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R2 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62029 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62029 R5 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R6 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R7 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R8 4.37599 0.00000 0.00000 -0.00009 -0.00009 4.37590 R9 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R10 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R11 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R12 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R13 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R14 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R15 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R16 4.37577 0.00000 0.00000 0.00012 0.00012 4.37589 R17 4.44141 0.00000 0.00000 -0.00025 -0.00025 4.44116 R18 4.44158 0.00000 0.00000 -0.00042 -0.00042 4.44116 R19 2.62524 0.00000 0.00000 0.00000 0.00000 2.62525 R20 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R21 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R22 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R23 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R24 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R25 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R26 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R27 2.69180 0.00000 0.00000 0.00000 0.00000 2.69179 A1 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A2 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A3 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A4 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A5 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A6 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A7 2.09879 0.00000 0.00000 -0.00001 -0.00001 2.09878 A8 2.08082 0.00000 0.00000 0.00000 0.00000 2.08081 A9 1.72735 0.00000 0.00000 -0.00001 -0.00001 1.72734 A10 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A11 1.63571 0.00000 0.00000 0.00008 0.00008 1.63578 A12 1.73930 0.00000 0.00000 -0.00006 -0.00006 1.73924 A13 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A14 1.91098 0.00000 0.00000 0.00001 0.00001 1.91100 A15 1.87948 0.00000 0.00000 -0.00001 -0.00001 1.87947 A16 1.94892 0.00000 0.00000 0.00001 0.00001 1.94893 A17 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A18 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A19 1.96752 0.00000 0.00000 -0.00001 -0.00001 1.96752 A20 1.94891 0.00000 0.00000 0.00001 0.00001 1.94893 A21 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A22 1.91102 0.00000 0.00000 -0.00002 -0.00002 1.91100 A23 1.87945 0.00000 0.00000 0.00002 0.00002 1.87947 A24 1.84428 0.00000 0.00000 0.00000 0.00000 1.84427 A25 2.09875 0.00000 0.00000 0.00002 0.00002 2.09878 A26 2.08082 0.00000 0.00000 -0.00001 -0.00001 2.08081 A27 1.72738 0.00000 0.00000 -0.00004 -0.00004 1.72734 A28 2.01642 0.00000 0.00000 0.00001 0.00001 2.01644 A29 1.63580 0.00000 0.00000 -0.00002 -0.00002 1.63579 A30 1.73924 0.00000 0.00000 0.00000 0.00000 1.73924 A31 2.15580 0.00000 0.00000 -0.00012 -0.00012 2.15568 A32 2.15570 0.00000 0.00000 -0.00003 -0.00003 2.15568 A33 1.86431 0.00000 0.00000 -0.00001 -0.00001 1.86430 A34 1.86552 0.00000 0.00000 0.00006 0.00006 1.86557 A35 1.54418 0.00000 0.00000 -0.00005 -0.00005 1.54414 A36 1.90228 0.00000 0.00000 -0.00001 -0.00001 1.90228 A37 2.21852 0.00000 0.00000 0.00002 0.00002 2.21853 A38 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A39 1.86428 0.00000 0.00000 0.00001 0.00001 1.86429 A40 1.86554 0.00000 0.00000 0.00004 0.00004 1.86557 A41 1.54416 0.00000 0.00000 -0.00002 -0.00002 1.54413 A42 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A43 2.21853 0.00000 0.00000 0.00000 0.00000 2.21853 A44 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A45 1.92091 0.00000 0.00000 0.00001 0.00001 1.92092 A46 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A47 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A48 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A49 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A50 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A51 1.05543 0.00000 0.00000 0.00010 0.00010 1.05553 A52 1.82376 0.00000 0.00000 0.00022 0.00022 1.82398 A53 1.82384 0.00000 0.00000 0.00014 0.00014 1.82398 A54 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A55 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 2.90009 0.00000 0.00000 -0.00006 -0.00006 2.90002 D3 -2.90006 0.00000 0.00000 0.00003 0.00003 -2.90002 D4 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D5 0.60095 0.00000 0.00000 -0.00002 -0.00002 0.60093 D6 -2.99634 0.00000 0.00000 0.00005 0.00005 -2.99630 D7 -1.13885 0.00000 0.00000 0.00002 0.00002 -1.13883 D8 -2.78343 0.00000 0.00000 -0.00007 -0.00007 -2.78350 D9 -0.09754 0.00000 0.00000 0.00000 0.00000 -0.09754 D10 1.75996 0.00000 0.00000 -0.00003 -0.00003 1.75993 D11 -0.60090 0.00000 0.00000 -0.00002 -0.00002 -0.60092 D12 2.99632 0.00000 0.00000 -0.00002 -0.00002 2.99630 D13 1.13877 0.00000 0.00000 0.00006 0.00006 1.13883 D14 2.78347 0.00000 0.00000 0.00003 0.00003 2.78350 D15 0.09750 0.00000 0.00000 0.00003 0.00003 0.09754 D16 -1.76004 0.00000 0.00000 0.00011 0.00011 -1.75993 D17 0.56911 0.00000 0.00000 0.00010 0.00010 0.56921 D18 2.74992 0.00000 0.00000 0.00011 0.00011 2.75003 D19 -1.53609 0.00000 0.00000 0.00011 0.00011 -1.53598 D20 -3.01210 0.00000 0.00000 0.00009 0.00009 -3.01200 D21 -0.83129 0.00000 0.00000 0.00011 0.00011 -0.83118 D22 1.16589 0.00000 0.00000 0.00011 0.00011 1.16600 D23 -1.22225 0.00000 0.00000 0.00007 0.00007 -1.22219 D24 0.95856 0.00000 0.00000 0.00008 0.00008 0.95864 D25 2.95573 0.00000 0.00000 0.00008 0.00008 2.95582 D26 -0.98648 0.00000 0.00000 -0.00004 -0.00004 -0.98652 D27 -3.02074 0.00000 0.00000 -0.00006 -0.00006 -3.02080 D28 1.25626 0.00000 0.00000 -0.00004 -0.00004 1.25622 D29 1.13277 0.00000 0.00000 -0.00003 -0.00003 1.13274 D30 -0.90149 0.00000 0.00000 -0.00005 -0.00005 -0.90154 D31 -2.90767 0.00000 0.00000 -0.00004 -0.00004 -2.90771 D32 -3.11375 0.00000 0.00000 -0.00001 -0.00001 -3.11376 D33 1.13518 0.00000 0.00000 -0.00003 -0.00003 1.13514 D34 -0.87101 0.00000 0.00000 -0.00002 -0.00002 -0.87103 D35 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D36 2.16014 0.00000 0.00000 -0.00015 -0.00015 2.15999 D37 -2.08904 0.00000 0.00000 -0.00014 -0.00014 -2.08918 D38 -2.15984 0.00000 0.00000 -0.00015 -0.00015 -2.15999 D39 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D40 2.03418 0.00000 0.00000 -0.00016 -0.00016 2.03401 D41 2.08933 0.00000 0.00000 -0.00015 -0.00015 2.08918 D42 -2.03384 0.00000 0.00000 -0.00017 -0.00017 -2.03401 D43 0.00017 0.00000 0.00000 -0.00016 -0.00016 0.00000 D44 -1.77136 0.00000 0.00000 0.00012 0.00012 -1.77124 D45 0.42018 0.00000 0.00000 0.00013 0.00013 0.42031 D46 2.49210 0.00000 0.00000 0.00013 0.00013 2.49223 D47 -0.56931 0.00000 0.00000 0.00010 0.00010 -0.56921 D48 3.01196 0.00000 0.00000 0.00004 0.00004 3.01200 D49 1.22214 0.00000 0.00000 0.00005 0.00005 1.22219 D50 -2.75014 0.00000 0.00000 0.00010 0.00010 -2.75004 D51 0.83114 0.00000 0.00000 0.00004 0.00004 0.83118 D52 -0.95869 0.00000 0.00000 0.00005 0.00005 -0.95864 D53 1.53587 0.00000 0.00000 0.00011 0.00011 1.53597 D54 -1.16605 0.00000 0.00000 0.00004 0.00004 -1.16600 D55 -2.95587 0.00000 0.00000 0.00005 0.00005 -2.95582 D56 -0.42041 0.00000 0.00000 0.00009 0.00009 -0.42032 D57 1.77116 0.00000 0.00000 0.00007 0.00007 1.77124 D58 -2.49232 0.00000 0.00000 0.00008 0.00008 -2.49224 D59 0.98653 0.00000 0.00000 -0.00001 -0.00001 0.98652 D60 3.02080 0.00000 0.00000 0.00001 0.00001 3.02080 D61 -1.25621 0.00000 0.00000 -0.00001 -0.00001 -1.25621 D62 -1.13272 0.00000 0.00000 -0.00002 -0.00002 -1.13274 D63 0.90155 0.00000 0.00000 -0.00001 -0.00001 0.90154 D64 2.90773 0.00000 0.00000 -0.00002 -0.00002 2.90771 D65 3.11379 0.00000 0.00000 -0.00003 -0.00003 3.11376 D66 -1.13513 0.00000 0.00000 -0.00002 -0.00002 -1.13514 D67 0.87105 0.00000 0.00000 -0.00003 -0.00003 0.87103 D68 -0.45434 0.00000 0.00000 -0.00008 -0.00008 -0.45443 D69 1.26779 0.00000 0.00000 -0.00002 -0.00002 1.26777 D70 0.45444 0.00000 0.00000 -0.00001 -0.00001 0.45443 D71 -1.26756 0.00000 0.00000 -0.00021 -0.00021 -1.26777 D72 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 D73 2.00970 0.00000 0.00000 0.00006 0.00006 2.00976 D74 -1.76582 0.00000 0.00000 0.00004 0.00004 -1.76578 D75 -2.00972 0.00000 0.00000 -0.00004 -0.00004 -2.00976 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 2.50767 0.00000 0.00000 -0.00002 -0.00002 2.50765 D78 1.76584 0.00000 0.00000 -0.00005 -0.00005 1.76578 D79 -2.50764 0.00000 0.00000 -0.00001 -0.00001 -2.50764 D80 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D81 -1.91014 0.00000 0.00000 0.00013 0.00013 -1.91001 D82 0.09878 0.00000 0.00000 0.00014 0.00014 0.09893 D83 2.69564 0.00000 0.00000 0.00016 0.00016 2.69580 D84 1.91012 0.00000 0.00000 -0.00012 -0.00012 1.91001 D85 -0.09878 0.00000 0.00000 -0.00015 -0.00015 -0.09893 D86 -2.69567 0.00000 0.00000 -0.00013 -0.00013 -2.69580 D87 2.59460 0.00000 0.00000 -0.00008 -0.00008 2.59452 D88 -2.59461 0.00000 0.00000 0.00009 0.00009 -2.59452 D89 -1.57639 0.00000 0.00000 -0.00007 -0.00007 -1.57646 D90 -0.48241 0.00000 0.00000 0.00009 0.00009 -0.48232 D91 0.48240 0.00000 0.00000 -0.00008 -0.00008 0.48232 D92 1.57638 0.00000 0.00000 0.00008 0.00008 1.57646 D93 -2.24068 0.00000 0.00000 -0.00023 -0.00023 -2.24092 D94 1.92744 0.00000 0.00000 -0.00024 -0.00024 1.92720 D95 -0.15816 0.00000 0.00000 -0.00023 -0.00023 -0.15839 D96 2.24068 0.00000 0.00000 0.00023 0.00023 2.24092 D97 -1.92744 0.00000 0.00000 0.00024 0.00024 -1.92720 D98 0.15816 0.00000 0.00000 0.00023 0.00023 0.15839 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000414 0.001800 YES RMS Displacement 0.000066 0.001200 YES Predicted change in Energy=-1.238809D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4078 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3866 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3866 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0883 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5151 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0891 -DE/DX = 0.0 ! ! R8 R(3,16) 2.3157 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5582 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0955 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0989 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5151 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0955 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0989 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0891 -DE/DX = 0.0 ! ! R16 R(6,15) 2.3156 -DE/DX = 0.0 ! ! R17 R(10,19) 2.3503 -DE/DX = 0.0 ! ! R18 R(11,19) 2.3504 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3892 -DE/DX = 0.0 ! ! R20 R(15,20) 1.3929 -DE/DX = 0.0 ! ! R21 R(15,22) 1.0773 -DE/DX = 0.0 ! ! R22 R(16,21) 1.3929 -DE/DX = 0.0 ! ! R23 R(16,23) 1.0773 -DE/DX = 0.0 ! ! R24 R(17,18) 1.098 -DE/DX = 0.0 ! ! R25 R(17,19) 1.0987 -DE/DX = 0.0 ! ! R26 R(17,20) 1.4244 -DE/DX = 0.0 ! ! R27 R(17,21) 1.4244 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.4537 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7792 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.2861 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.4542 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7792 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.2857 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.2517 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.222 -DE/DX = 0.0 ! ! A9 A(2,3,16) 98.9696 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.5328 -DE/DX = 0.0 ! ! A11 A(4,3,16) 93.7192 -DE/DX = 0.0 ! ! A12 A(9,3,16) 99.6544 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.7303 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.4913 -DE/DX = 0.0 ! ! A15 A(3,4,13) 107.6864 -DE/DX = 0.0 ! ! A16 A(5,4,10) 111.665 -DE/DX = 0.0 ! ! A17 A(5,4,13) 109.2794 -DE/DX = 0.0 ! ! A18 A(10,4,13) 105.6691 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.7308 -DE/DX = 0.0 ! ! A20 A(4,5,11) 111.6645 -DE/DX = 0.0 ! ! A21 A(4,5,14) 109.2791 -DE/DX = 0.0 ! ! A22 A(6,5,11) 109.4931 -DE/DX = 0.0 ! ! A23 A(6,5,14) 107.6845 -DE/DX = 0.0 ! ! A24 A(11,5,14) 105.6693 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.2497 -DE/DX = 0.0 ! ! A26 A(1,6,12) 119.2224 -DE/DX = 0.0 ! ! A27 A(1,6,15) 98.9713 -DE/DX = 0.0 ! ! A28 A(5,6,12) 115.5326 -DE/DX = 0.0 ! ! A29 A(5,6,15) 93.7247 -DE/DX = 0.0 ! ! A30 A(12,6,15) 99.651 -DE/DX = 0.0 ! ! A31 A(4,10,19) 123.5184 -DE/DX = 0.0 ! ! A32 A(5,11,19) 123.5128 -DE/DX = 0.0 ! ! A33 A(6,15,16) 106.817 -DE/DX = 0.0 ! ! A34 A(6,15,20) 106.8862 -DE/DX = 0.0 ! ! A35 A(6,15,22) 88.4752 -DE/DX = 0.0 ! ! A36 A(16,15,20) 108.9928 -DE/DX = 0.0 ! ! A37 A(16,15,22) 127.1116 -DE/DX = 0.0 ! ! A38 A(20,15,22) 114.2778 -DE/DX = 0.0 ! ! A39 A(3,16,15) 106.8157 -DE/DX = 0.0 ! ! A40 A(3,16,21) 106.8874 -DE/DX = 0.0 ! ! A41 A(3,16,23) 88.4736 -DE/DX = 0.0 ! ! A42 A(15,16,21) 108.9925 -DE/DX = 0.0 ! ! A43 A(15,16,23) 127.1127 -DE/DX = 0.0 ! ! A44 A(21,16,23) 114.2782 -DE/DX = 0.0 ! ! A45 A(18,17,19) 110.06 -DE/DX = 0.0 ! ! A46 A(18,17,20) 109.7872 -DE/DX = 0.0 ! ! A47 A(18,17,21) 109.7873 -DE/DX = 0.0 ! ! A48 A(19,17,20) 109.887 -DE/DX = 0.0 ! ! A49 A(19,17,21) 109.887 -DE/DX = 0.0 ! ! A50 A(20,17,21) 107.3908 -DE/DX = 0.0 ! ! A51 A(10,19,11) 60.4717 -DE/DX = 0.0 ! ! A52 A(10,19,17) 104.4939 -DE/DX = 0.0 ! ! A53 A(11,19,17) 104.4984 -DE/DX = 0.0 ! ! A54 A(15,20,17) 106.8829 -DE/DX = 0.0 ! ! A55 A(16,21,17) 106.883 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0006 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 166.1627 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -166.1611 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.001 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 34.432 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -171.6778 -DE/DX = 0.0 ! ! D7 D(2,1,6,15) -65.2513 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -159.4787 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -5.5885 -DE/DX = 0.0 ! ! D10 D(7,1,6,15) 100.838 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -34.4291 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 171.6764 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) 65.247 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 159.4811 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 5.5865 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) -100.8428 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 32.6075 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 157.5587 -DE/DX = 0.0 ! ! D19 D(2,3,4,13) -88.0114 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -172.5804 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -47.6292 -DE/DX = 0.0 ! ! D22 D(9,3,4,13) 66.8007 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) -70.03 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) 54.9212 -DE/DX = 0.0 ! ! D25 D(16,3,4,13) 169.3511 -DE/DX = 0.0 ! ! D26 D(2,3,16,15) -56.5212 -DE/DX = 0.0 ! ! D27 D(2,3,16,21) -173.0759 -DE/DX = 0.0 ! ! D28 D(2,3,16,23) 71.9783 -DE/DX = 0.0 ! ! D29 D(4,3,16,15) 64.9031 -DE/DX = 0.0 ! ! D30 D(4,3,16,21) -51.6515 -DE/DX = 0.0 ! ! D31 D(4,3,16,23) -166.5973 -DE/DX = 0.0 ! ! D32 D(9,3,16,15) -178.4045 -DE/DX = 0.0 ! ! D33 D(9,3,16,21) 65.0408 -DE/DX = 0.0 ! ! D34 D(9,3,16,23) -49.905 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0073 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 123.7669 -DE/DX = 0.0 ! ! D37 D(3,4,5,14) -119.693 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -123.7499 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0097 -DE/DX = 0.0 ! ! D40 D(10,4,5,14) 116.5498 -DE/DX = 0.0 ! ! D41 D(13,4,5,6) 119.7099 -DE/DX = 0.0 ! ! D42 D(13,4,5,11) -116.5306 -DE/DX = 0.0 ! ! D43 D(13,4,5,14) 0.0095 -DE/DX = 0.0 ! ! D44 D(3,4,10,19) -101.4916 -DE/DX = 0.0 ! ! D45 D(5,4,10,19) 24.0746 -DE/DX = 0.0 ! ! D46 D(13,4,10,19) 142.7869 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) -32.619 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) 172.5728 -DE/DX = 0.0 ! ! D49 D(4,5,6,15) 70.0235 -DE/DX = 0.0 ! ! D50 D(11,5,6,1) -157.5713 -DE/DX = 0.0 ! ! D51 D(11,5,6,12) 47.6206 -DE/DX = 0.0 ! ! D52 D(11,5,6,15) -54.9288 -DE/DX = 0.0 ! ! D53 D(14,5,6,1) 87.9986 -DE/DX = 0.0 ! ! D54 D(14,5,6,12) -66.8095 -DE/DX = 0.0 ! ! D55 D(14,5,6,15) -169.3589 -DE/DX = 0.0 ! ! D56 D(4,5,11,19) -24.0875 -DE/DX = 0.0 ! ! D57 D(6,5,11,19) 101.4802 -DE/DX = 0.0 ! ! D58 D(14,5,11,19) -142.7994 -DE/DX = 0.0 ! ! D59 D(1,6,15,16) 56.5238 -DE/DX = 0.0 ! ! D60 D(1,6,15,20) 173.0789 -DE/DX = 0.0 ! ! D61 D(1,6,15,22) -71.9754 -DE/DX = 0.0 ! ! D62 D(5,6,15,16) -64.9001 -DE/DX = 0.0 ! ! D63 D(5,6,15,20) 51.655 -DE/DX = 0.0 ! ! D64 D(5,6,15,22) 166.6007 -DE/DX = 0.0 ! ! D65 D(12,6,15,16) 178.4069 -DE/DX = 0.0 ! ! D66 D(12,6,15,20) -65.038 -DE/DX = 0.0 ! ! D67 D(12,6,15,22) 49.9077 -DE/DX = 0.0 ! ! D68 D(4,10,19,11) -26.0319 -DE/DX = 0.0 ! ! D69 D(4,10,19,17) 72.639 -DE/DX = 0.0 ! ! D70 D(5,11,19,10) 26.0375 -DE/DX = 0.0 ! ! D71 D(5,11,19,17) -72.6258 -DE/DX = 0.0 ! ! D72 D(6,15,16,3) -0.0009 -DE/DX = 0.0 ! ! D73 D(6,15,16,21) 115.1471 -DE/DX = 0.0 ! ! D74 D(6,15,16,23) -101.174 -DE/DX = 0.0 ! ! D75 D(20,15,16,3) -115.1482 -DE/DX = 0.0 ! ! D76 D(20,15,16,21) -0.0003 -DE/DX = 0.0 ! ! D77 D(20,15,16,23) 143.6786 -DE/DX = 0.0 ! ! D78 D(22,15,16,3) 101.1749 -DE/DX = 0.0 ! ! D79 D(22,15,16,21) -143.6771 -DE/DX = 0.0 ! ! D80 D(22,15,16,23) 0.0018 -DE/DX = 0.0 ! ! D81 D(6,15,20,17) -109.4427 -DE/DX = 0.0 ! ! D82 D(16,15,20,17) 5.66 -DE/DX = 0.0 ! ! D83 D(22,15,20,17) 154.4487 -DE/DX = 0.0 ! ! D84 D(3,16,21,17) 109.4421 -DE/DX = 0.0 ! ! D85 D(15,16,21,17) -5.6595 -DE/DX = 0.0 ! ! D86 D(23,16,21,17) -154.4503 -DE/DX = 0.0 ! ! D87 D(18,17,19,10) 148.6595 -DE/DX = 0.0 ! ! D88 D(18,17,19,11) -148.6601 -DE/DX = 0.0 ! ! D89 D(20,17,19,10) -90.3205 -DE/DX = 0.0 ! ! D90 D(20,17,19,11) -27.64 -DE/DX = 0.0 ! ! D91 D(21,17,19,10) 27.6394 -DE/DX = 0.0 ! ! D92 D(21,17,19,11) 90.3198 -DE/DX = 0.0 ! ! D93 D(18,17,20,15) -128.3818 -DE/DX = 0.0 ! ! D94 D(19,17,20,15) 110.4343 -DE/DX = 0.0 ! ! D95 D(21,17,20,15) -9.0618 -DE/DX = 0.0 ! ! D96 D(18,17,21,16) 128.3816 -DE/DX = 0.0 ! ! D97 D(19,17,21,16) -110.4345 -DE/DX = 0.0 ! ! 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EVERYONE A PIECE OF YOUR MIND, PRETTY SOON IT WILL BE ALL GONE. Job cpu time: 0 days 0 hours 42 minutes 46.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 18:17:24 2018.