Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8020. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 23-Feb-2018 ****************************************** %nprocshared=6 Will use up to 6 processors via shared memory. %chk=H:\Year 3\Labs\TS Comp\Gaussian Files\Exercise 2 (cyclohexadiene-oxozole)\E xo TS\unfrozen-TS-B3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.36148 -0.00054 0.35898 C 0.62827 0.70107 -0.99563 C 0.62823 -0.69981 -0.99674 H 2.21869 -0.00127 1.44722 H 0.36819 1.41765 -1.75141 H 0.36743 -1.41555 -1.75296 H 3.40338 -0.00052 0.01189 O 1.69762 1.16497 -0.19798 O 1.69716 -1.16511 -0.19954 C -1.09346 1.35483 0.10189 C -1.09506 -1.35484 0.1002 C -2.02389 -0.70214 -0.70298 C -2.02318 0.70418 -0.70208 H -0.93386 2.42876 0.00998 H -0.93609 -2.42866 0.00645 H -2.61883 -1.24645 -1.42946 H -2.61757 1.25008 -1.4278 C -0.70328 -0.77159 1.43385 H -1.42157 -1.14381 2.19404 H 0.28822 -1.16188 1.73981 C -0.70293 0.76937 1.435 H 0.28846 1.15876 1.74238 H -1.42175 1.14074 2.19511 Add virtual bond connecting atoms C10 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C11 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms H20 and H4 Dist= 4.29D+00. Add virtual bond connecting atoms H22 and H4 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0976 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0982 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4524 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4524 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4009 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0735 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.4124 calculate D2E/DX2 analytically ! ! R8 R(2,10) 2.1439 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0734 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.4123 calculate D2E/DX2 analytically ! ! R11 R(3,11) 2.1452 calculate D2E/DX2 analytically ! ! R12 R(4,20) 2.2714 calculate D2E/DX2 analytically ! ! R13 R(4,22) 2.2712 calculate D2E/DX2 analytically ! ! R14 R(10,13) 1.3907 calculate D2E/DX2 analytically ! ! R15 R(10,14) 1.0896 calculate D2E/DX2 analytically ! ! R16 R(10,21) 1.5075 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.3906 calculate D2E/DX2 analytically ! ! R18 R(11,15) 1.0896 calculate D2E/DX2 analytically ! ! R19 R(11,18) 1.5074 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.4063 calculate D2E/DX2 analytically ! ! R21 R(12,16) 1.0854 calculate D2E/DX2 analytically ! ! R22 R(13,17) 1.0853 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.1101 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.1086 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.541 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.1086 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.1101 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 115.8997 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 108.7415 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 108.7384 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 108.2065 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.2051 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 106.6734 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 131.8335 calculate D2E/DX2 analytically ! ! A8 A(3,2,8) 109.2024 calculate D2E/DX2 analytically ! ! A9 A(3,2,10) 107.7779 calculate D2E/DX2 analytically ! ! A10 A(5,2,8) 111.2102 calculate D2E/DX2 analytically ! ! A11 A(5,2,10) 87.8394 calculate D2E/DX2 analytically ! ! A12 A(8,2,10) 102.6364 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 131.8645 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 109.2075 calculate D2E/DX2 analytically ! ! A15 A(2,3,11) 107.7553 calculate D2E/DX2 analytically ! ! A16 A(6,3,9) 111.2158 calculate D2E/DX2 analytically ! ! A17 A(6,3,11) 87.7911 calculate D2E/DX2 analytically ! ! A18 A(9,3,11) 102.6368 calculate D2E/DX2 analytically ! ! A19 A(1,4,20) 103.8053 calculate D2E/DX2 analytically ! ! A20 A(1,4,22) 103.8318 calculate D2E/DX2 analytically ! ! A21 A(20,4,22) 61.4414 calculate D2E/DX2 analytically ! ! A22 A(1,8,2) 107.4014 calculate D2E/DX2 analytically ! ! A23 A(1,9,3) 107.4024 calculate D2E/DX2 analytically ! ! A24 A(2,10,13) 95.6392 calculate D2E/DX2 analytically ! ! A25 A(2,10,14) 98.0324 calculate D2E/DX2 analytically ! ! A26 A(2,10,21) 97.252 calculate D2E/DX2 analytically ! ! A27 A(13,10,14) 120.6825 calculate D2E/DX2 analytically ! ! A28 A(13,10,21) 120.1804 calculate D2E/DX2 analytically ! ! A29 A(14,10,21) 114.7987 calculate D2E/DX2 analytically ! ! A30 A(3,11,12) 95.6184 calculate D2E/DX2 analytically ! ! A31 A(3,11,15) 98.0321 calculate D2E/DX2 analytically ! ! A32 A(3,11,18) 97.2079 calculate D2E/DX2 analytically ! ! A33 A(12,11,15) 120.6861 calculate D2E/DX2 analytically ! ! A34 A(12,11,18) 120.1974 calculate D2E/DX2 analytically ! ! A35 A(15,11,18) 114.8049 calculate D2E/DX2 analytically ! ! A36 A(11,12,13) 117.9469 calculate D2E/DX2 analytically ! ! A37 A(11,12,16) 121.153 calculate D2E/DX2 analytically ! ! A38 A(13,12,16) 120.1463 calculate D2E/DX2 analytically ! ! A39 A(10,13,12) 117.9407 calculate D2E/DX2 analytically ! ! A40 A(10,13,17) 121.1545 calculate D2E/DX2 analytically ! ! A41 A(12,13,17) 120.1503 calculate D2E/DX2 analytically ! ! A42 A(11,18,19) 107.9355 calculate D2E/DX2 analytically ! ! A43 A(11,18,20) 109.9013 calculate D2E/DX2 analytically ! ! A44 A(11,18,21) 112.8074 calculate D2E/DX2 analytically ! ! A45 A(19,18,20) 105.7632 calculate D2E/DX2 analytically ! ! A46 A(19,18,21) 109.5686 calculate D2E/DX2 analytically ! ! A47 A(20,18,21) 110.5877 calculate D2E/DX2 analytically ! ! A48 A(4,20,18) 123.0033 calculate D2E/DX2 analytically ! ! A49 A(10,21,18) 112.8088 calculate D2E/DX2 analytically ! ! A50 A(10,21,22) 109.905 calculate D2E/DX2 analytically ! ! A51 A(10,21,23) 107.9291 calculate D2E/DX2 analytically ! ! A52 A(18,21,22) 110.5888 calculate D2E/DX2 analytically ! ! A53 A(18,21,23) 109.5661 calculate D2E/DX2 analytically ! ! A54 A(22,21,23) 105.7656 calculate D2E/DX2 analytically ! ! A55 A(4,22,21) 122.996 calculate D2E/DX2 analytically ! ! D1 D(7,1,4,20) -148.2473 calculate D2E/DX2 analytically ! ! D2 D(7,1,4,22) 148.2708 calculate D2E/DX2 analytically ! ! D3 D(8,1,4,20) 89.6444 calculate D2E/DX2 analytically ! ! D4 D(8,1,4,22) 26.1625 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,20) -26.1431 calculate D2E/DX2 analytically ! ! D6 D(9,1,4,22) -89.6251 calculate D2E/DX2 analytically ! ! D7 D(4,1,8,2) -113.8328 calculate D2E/DX2 analytically ! ! D8 D(7,1,8,2) 119.5007 calculate D2E/DX2 analytically ! ! D9 D(9,1,8,2) 3.28 calculate D2E/DX2 analytically ! ! D10 D(4,1,9,3) 113.8468 calculate D2E/DX2 analytically ! ! D11 D(7,1,9,3) -119.4895 calculate D2E/DX2 analytically ! ! D12 D(8,1,9,3) -3.268 calculate D2E/DX2 analytically ! ! D13 D(5,2,3,6) -0.0634 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,9) 145.7047 calculate D2E/DX2 analytically ! ! D15 D(5,2,3,11) -103.5137 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,6) -145.7477 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,9) 0.0204 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,11) 110.8021 calculate D2E/DX2 analytically ! ! D19 D(10,2,3,6) 103.4624 calculate D2E/DX2 analytically ! ! D20 D(10,2,3,9) -110.7695 calculate D2E/DX2 analytically ! ! D21 D(10,2,3,11) 0.0122 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,1) -2.0857 calculate D2E/DX2 analytically ! ! D23 D(5,2,8,1) -155.3057 calculate D2E/DX2 analytically ! ! D24 D(10,2,8,1) 112.083 calculate D2E/DX2 analytically ! ! D25 D(3,2,10,13) -58.2736 calculate D2E/DX2 analytically ! ! D26 D(3,2,10,14) 179.6009 calculate D2E/DX2 analytically ! ! D27 D(3,2,10,21) 63.18 calculate D2E/DX2 analytically ! ! D28 D(5,2,10,13) 75.2629 calculate D2E/DX2 analytically ! ! D29 D(5,2,10,14) -46.8627 calculate D2E/DX2 analytically ! ! D30 D(5,2,10,21) -163.2835 calculate D2E/DX2 analytically ! ! D31 D(8,2,10,13) -173.4786 calculate D2E/DX2 analytically ! ! D32 D(8,2,10,14) 64.3959 calculate D2E/DX2 analytically ! ! D33 D(8,2,10,21) -52.025 calculate D2E/DX2 analytically ! ! D34 D(2,3,9,1) 2.0532 calculate D2E/DX2 analytically ! ! D35 D(6,3,9,1) 155.3481 calculate D2E/DX2 analytically ! ! D36 D(11,3,9,1) -112.0922 calculate D2E/DX2 analytically ! ! D37 D(2,3,11,12) 58.2502 calculate D2E/DX2 analytically ! ! D38 D(2,3,11,15) -179.6254 calculate D2E/DX2 analytically ! ! D39 D(2,3,11,18) -63.208 calculate D2E/DX2 analytically ! ! D40 D(6,3,11,12) -75.2945 calculate D2E/DX2 analytically ! ! D41 D(6,3,11,15) 46.83 calculate D2E/DX2 analytically ! ! D42 D(6,3,11,18) 163.2474 calculate D2E/DX2 analytically ! ! D43 D(9,3,11,12) 173.4521 calculate D2E/DX2 analytically ! ! D44 D(9,3,11,15) -64.4234 calculate D2E/DX2 analytically ! ! D45 D(9,3,11,18) 51.994 calculate D2E/DX2 analytically ! ! D46 D(1,4,20,18) -69.3287 calculate D2E/DX2 analytically ! ! D47 D(22,4,20,18) 29.098 calculate D2E/DX2 analytically ! ! D48 D(1,4,22,21) 69.2497 calculate D2E/DX2 analytically ! ! D49 D(20,4,22,21) -29.133 calculate D2E/DX2 analytically ! ! D50 D(2,10,13,12) 66.4759 calculate D2E/DX2 analytically ! ! D51 D(2,10,13,17) -103.5861 calculate D2E/DX2 analytically ! ! D52 D(14,10,13,12) 169.294 calculate D2E/DX2 analytically ! ! D53 D(14,10,13,17) -0.768 calculate D2E/DX2 analytically ! ! D54 D(21,10,13,12) -35.3046 calculate D2E/DX2 analytically ! ! D55 D(21,10,13,17) 154.6334 calculate D2E/DX2 analytically ! ! D56 D(2,10,21,18) -67.2193 calculate D2E/DX2 analytically ! ! D57 D(2,10,21,22) 56.6986 calculate D2E/DX2 analytically ! ! D58 D(2,10,21,23) 171.5883 calculate D2E/DX2 analytically ! ! D59 D(13,10,21,18) 33.6514 calculate D2E/DX2 analytically ! ! D60 D(13,10,21,22) 157.5694 calculate D2E/DX2 analytically ! ! D61 D(13,10,21,23) -87.541 calculate D2E/DX2 analytically ! ! D62 D(14,10,21,18) -169.574 calculate D2E/DX2 analytically ! ! D63 D(14,10,21,22) -45.6561 calculate D2E/DX2 analytically ! ! D64 D(14,10,21,23) 69.2335 calculate D2E/DX2 analytically ! ! D65 D(3,11,12,13) -66.4469 calculate D2E/DX2 analytically ! ! D66 D(3,11,12,16) 103.6203 calculate D2E/DX2 analytically ! ! D67 D(15,11,12,13) -169.2524 calculate D2E/DX2 analytically ! ! D68 D(15,11,12,16) 0.8148 calculate D2E/DX2 analytically ! ! D69 D(18,11,12,13) 35.2726 calculate D2E/DX2 analytically ! ! D70 D(18,11,12,16) -154.6602 calculate D2E/DX2 analytically ! ! D71 D(3,11,18,19) -171.5593 calculate D2E/DX2 analytically ! ! D72 D(3,11,18,20) -56.671 calculate D2E/DX2 analytically ! ! D73 D(3,11,18,21) 67.2417 calculate D2E/DX2 analytically ! ! D74 D(12,11,18,19) 87.6177 calculate D2E/DX2 analytically ! ! D75 D(12,11,18,20) -157.4941 calculate D2E/DX2 analytically ! ! D76 D(12,11,18,21) -33.5813 calculate D2E/DX2 analytically ! ! D77 D(15,11,18,19) -69.2256 calculate D2E/DX2 analytically ! ! D78 D(15,11,18,20) 45.6627 calculate D2E/DX2 analytically ! ! D79 D(15,11,18,21) 169.5754 calculate D2E/DX2 analytically ! ! D80 D(11,12,13,10) 0.0083 calculate D2E/DX2 analytically ! ! D81 D(11,12,13,17) 170.174 calculate D2E/DX2 analytically ! ! D82 D(16,12,13,10) -170.1628 calculate D2E/DX2 analytically ! ! D83 D(16,12,13,17) 0.0029 calculate D2E/DX2 analytically ! ! D84 D(11,18,20,4) 98.6952 calculate D2E/DX2 analytically ! ! D85 D(19,18,20,4) -145.0418 calculate D2E/DX2 analytically ! ! D86 D(21,18,20,4) -26.5001 calculate D2E/DX2 analytically ! ! D87 D(11,18,21,10) -0.0425 calculate D2E/DX2 analytically ! ! D88 D(11,18,21,22) -123.5827 calculate D2E/DX2 analytically ! ! D89 D(11,18,21,23) 120.215 calculate D2E/DX2 analytically ! ! D90 D(19,18,21,10) -120.309 calculate D2E/DX2 analytically ! ! D91 D(19,18,21,22) 116.1509 calculate D2E/DX2 analytically ! ! D92 D(19,18,21,23) -0.0514 calculate D2E/DX2 analytically ! ! D93 D(20,18,21,10) 123.4909 calculate D2E/DX2 analytically ! ! D94 D(20,18,21,22) -0.0492 calculate D2E/DX2 analytically ! ! D95 D(20,18,21,23) -116.2515 calculate D2E/DX2 analytically ! ! D96 D(10,21,22,4) -98.6199 calculate D2E/DX2 analytically ! ! D97 D(18,21,22,4) 26.5806 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,4) 145.1214 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 2.361479 -0.000542 0.358982 2 6 0 0.628265 0.701072 -0.995625 3 6 0 0.628232 -0.699806 -0.996740 4 1 0 2.218692 -0.001270 1.447221 5 1 0 0.368188 1.417647 -1.751408 6 1 0 0.367426 -1.415554 -1.752963 7 1 0 3.403378 -0.000522 0.011890 8 8 0 1.697620 1.164968 -0.197981 9 8 0 1.697164 -1.165105 -0.199542 10 6 0 -1.093463 1.354829 0.101889 11 6 0 -1.095062 -1.354836 0.100196 12 6 0 -2.023887 -0.702135 -0.702981 13 6 0 -2.023177 0.704183 -0.702084 14 1 0 -0.933856 2.428759 0.009979 15 1 0 -0.936091 -2.428660 0.006448 16 1 0 -2.618826 -1.246449 -1.429459 17 1 0 -2.617569 1.250079 -1.427796 18 6 0 -0.703284 -0.771591 1.433853 19 1 0 -1.421574 -1.143811 2.194040 20 1 0 0.288218 -1.161877 1.739808 21 6 0 -0.702932 0.769368 1.434999 22 1 0 0.288463 1.158759 1.742379 23 1 0 -1.421749 1.140743 2.195110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.308951 0.000000 3 C 2.308917 1.400878 0.000000 4 H 1.097567 2.998373 2.998410 0.000000 5 H 3.230823 1.073465 2.262908 3.958398 0.000000 6 H 3.230916 2.263118 1.073400 3.958354 2.833202 7 H 1.098192 3.034563 3.034430 1.861090 3.785869 8 O 1.452353 1.412429 2.293249 2.082863 2.060187 9 O 1.452402 2.293231 1.412318 2.082866 3.293186 10 C 3.720182 2.143894 2.897023 3.823518 2.361161 11 C 3.721392 2.897833 2.145245 3.824602 3.640906 12 C 4.566337 3.014721 2.668339 4.807708 3.363733 13 C 4.565929 2.667643 3.014627 4.807352 2.707164 14 H 4.108837 2.536999 3.638890 4.231934 2.412499 15 H 4.110232 3.639585 2.538194 4.233285 4.425526 16 H 5.436381 3.811122 3.321062 5.764316 4.015384 17 H 5.435766 3.320184 3.810917 5.763768 3.007914 18 C 3.338059 3.137534 2.772340 3.021840 4.010823 19 H 4.357292 4.216562 3.818366 3.887760 5.032979 20 H 2.748416 3.326981 2.796035 2.271419 4.341535 21 C 3.337842 2.772126 3.137487 3.021576 3.423559 22 H 2.748665 2.796714 3.327534 2.271248 3.504273 23 H 4.357374 3.817939 4.216391 3.887974 4.342298 6 7 8 9 10 6 H 0.000000 7 H 3.786030 0.000000 8 O 3.293399 2.076541 0.000000 9 O 2.060108 2.076565 2.330074 0.000000 10 C 3.640013 4.697516 2.813559 3.772072 0.000000 11 C 2.361516 4.698715 3.773247 2.814670 2.709666 12 C 2.707362 5.518923 4.194128 3.783386 2.396791 13 C 3.363423 5.518502 3.782958 4.193772 1.390712 14 H 4.424934 4.971218 2.926616 4.458926 1.089609 15 H 2.412689 4.972612 4.460088 2.927975 3.787963 16 H 3.008480 6.316388 5.095407 4.488550 3.382071 17 H 4.015162 6.315734 4.487822 5.094962 2.161899 18 C 3.422996 4.413751 3.489625 2.930014 2.539297 19 H 4.342027 5.417476 4.558684 3.931439 3.275356 20 H 3.502867 3.746821 3.340007 2.397127 3.305394 21 C 4.010318 4.413587 2.930149 3.489179 1.507469 22 H 4.341744 3.747162 2.398074 3.340036 2.153920 23 H 5.032204 5.417637 3.931658 4.558389 2.129596 11 12 13 14 15 11 C 0.000000 12 C 1.390621 0.000000 13 C 2.396792 1.406318 0.000000 14 H 3.788102 3.391014 2.160513 0.000000 15 H 1.089568 2.160435 3.390941 4.857421 0.000000 16 H 2.161816 1.085357 2.165372 4.291650 2.508196 17 H 3.382066 2.165399 1.085340 2.508261 4.291567 18 C 1.507417 2.512942 2.912431 3.510388 2.199446 19 H 2.129630 2.991754 3.487770 4.215596 2.583039 20 H 2.153839 3.394762 3.845460 4.168746 2.471479 21 C 2.539234 2.912250 2.512851 2.199451 3.510342 22 H 3.305914 3.845735 3.394955 2.471472 4.169240 23 H 3.274646 3.486789 2.990992 2.582987 4.215061 16 17 18 19 20 16 H 0.000000 17 H 2.496529 0.000000 18 C 3.477549 3.992577 0.000000 19 H 3.817551 4.503200 1.110123 0.000000 20 H 4.301431 4.928980 1.108606 1.769192 0.000000 21 C 3.992404 3.477429 1.540959 2.180102 2.192030 22 H 4.929291 4.301554 2.192031 2.903455 2.320637 23 H 4.502131 3.816725 2.180075 2.284554 2.904022 21 22 23 21 C 0.000000 22 H 1.108590 0.000000 23 H 1.110129 1.769213 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 2.361479 -0.000542 0.358982 2 6 0 0.628265 0.701072 -0.995625 3 6 0 0.628232 -0.699806 -0.996740 4 1 0 2.218692 -0.001270 1.447221 5 1 0 0.368188 1.417647 -1.751408 6 1 0 0.367426 -1.415554 -1.752963 7 1 0 3.403378 -0.000522 0.011890 8 8 0 1.697620 1.164968 -0.197981 9 8 0 1.697164 -1.165105 -0.199542 10 6 0 -1.093463 1.354829 0.101889 11 6 0 -1.095062 -1.354836 0.100196 12 6 0 -2.023887 -0.702135 -0.702981 13 6 0 -2.023177 0.704183 -0.702084 14 1 0 -0.933856 2.428759 0.009979 15 1 0 -0.936091 -2.428660 0.006448 16 1 0 -2.618826 -1.246449 -1.429459 17 1 0 -2.617569 1.250079 -1.427796 18 6 0 -0.703284 -0.771591 1.433853 19 1 0 -1.421574 -1.143811 2.194040 20 1 0 0.288218 -1.161877 1.739808 21 6 0 -0.702932 0.769368 1.434999 22 1 0 0.288463 1.158759 1.742379 23 1 0 -1.421749 1.140743 2.195110 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000575 1.0977505 1.0231199 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 4.462548624617 -0.001024380350 0.678377689681 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 4.462548624617 -0.001024380350 0.678377689681 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 4.462548624617 -0.001024380350 0.678377689681 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 4.462548624617 -0.001024380350 0.678377689681 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.187248879140 1.324834039850 -1.881458558009 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.187248879140 1.324834039850 -1.881458558009 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.187248879140 1.324834039850 -1.881458558009 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.187248879140 1.324834039850 -1.881458558009 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.187186429914 -1.322441725732 -1.883565602647 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.187186429914 -1.322441725732 -1.883565602647 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.187186429914 -1.322441725732 -1.883565602647 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.187186429914 -1.322441725732 -1.883565602647 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 4.192720299235 -0.002400091978 2.734851366806 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 4.192720299235 -0.002400091978 2.734851366806 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 0.695774620825 2.678964559909 -3.309681443900 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 0.695774620825 2.678964559909 -3.309681443900 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 0.694334471005 -2.675009409461 -3.312619968036 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 0.694334471005 -2.675009409461 -3.312619968036 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 6.431452392746 -0.000986651473 0.022468866765 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 6.431452392746 -0.000986651473 0.022468866765 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 3.208036997200 2.201470366616 -0.374129846469 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 3.208036997200 2.201470366616 -0.374129846469 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 3.208036997200 2.201470366616 -0.374129846469 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 3.208036997200 2.201470366616 -0.374129846469 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 3.207175135276 -2.201729472986 -0.377079708963 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 3.207175135276 -2.201729472986 -0.377079708963 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 3.207175135276 -2.201729472986 -0.377079708963 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 3.207175135276 -2.201729472986 -0.377079708963 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -2.066345474991 2.560255835785 0.192542328999 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 -2.066345474991 2.560255835785 0.192542328999 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 -2.066345474991 2.560255835785 0.192542328999 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -2.066345474991 2.560255835785 0.192542328999 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -2.069367317801 -2.560268925979 0.189343022656 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 -2.069367317801 -2.560268925979 0.189343022656 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 -2.069367317801 -2.560268925979 0.189343022656 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -2.069367317801 -2.560268925979 0.189343022656 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 -3.824592152055 -1.326842730798 -1.328441543577 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 38 SP 3 bf 115 - 118 -3.824592152055 -1.326842730798 -1.328441543577 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 39 SP 1 bf 119 - 122 -3.824592152055 -1.326842730798 -1.328441543577 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 -3.824592152055 -1.326842730798 -1.328441543577 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 -3.823250357895 1.330713144905 -1.326746459235 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 42 SP 3 bf 130 - 133 -3.823250357895 1.330713144905 -1.326746459235 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 43 SP 1 bf 134 - 137 -3.823250357895 1.330713144905 -1.326746459235 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 -3.823250357895 1.330713144905 -1.326746459235 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 45 S 3 bf 144 - 144 -1.764731888436 4.589689411619 0.018857600126 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 46 S 1 bf 145 - 145 -1.764731888436 4.589689411619 0.018857600126 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 47 S 3 bf 146 - 146 -1.768955732387 -4.589502210915 0.012184977150 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 48 S 1 bf 147 - 147 -1.768955732387 -4.589502210915 0.012184977150 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 49 S 3 bf 148 - 148 -4.948863962123 -2.355447083609 -2.701286005143 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 50 S 1 bf 149 - 149 -4.948863962123 -2.355447083609 -2.701286005143 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 51 S 3 bf 150 - 150 -4.946488419079 2.362307119393 -2.698143390584 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 52 S 1 bf 151 - 151 -4.946488419079 2.362307119393 -2.698143390584 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 -1.329014156164 -1.458095632289 2.709589507862 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C18 Shell 54 SP 3 bf 153 - 156 -1.329014156164 -1.458095632289 2.709589507862 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C18 Shell 55 SP 1 bf 157 - 160 -1.329014156164 -1.458095632289 2.709589507862 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 -1.329014156164 -1.458095632289 2.709589507862 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 -2.686385563606 -2.161489448215 4.146134747642 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 -2.686385563606 -2.161489448215 4.146134747642 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 0.544653059454 -2.195629348258 3.287760666849 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 0.544653059454 -2.195629348258 3.287760666849 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -1.328348875476 1.453894859695 2.711755134010 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -1.328348875476 1.453894859695 2.711755134010 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -1.328348875476 1.453894859695 2.711755134010 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -1.328348875476 1.453894859695 2.711755134010 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 0.545116188570 2.189737145842 3.292619152737 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 0.545116188570 2.189737145842 3.292619152737 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -2.686716121740 2.155691947584 4.148156754604 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -2.686716121740 2.155691947584 4.148156754604 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 660.4841453322 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) = -500.481857884 A.U. after 15 cycles NFock= 15 Conv=0.46D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.56D-01 2.26D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 3.26D-02 4.27D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 5.01D-04 3.08D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.21D-06 2.92D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.57D-09 1.06D-05. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-12 2.65D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.21D-15 7.47D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 386 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 -- -19.17046 -19.17042 -10.29326 -10.24125 -10.24072 Alpha occ. eigenvalues -- -10.18820 -10.18817 -10.18050 -10.18031 -10.16679 Alpha occ. eigenvalues -- -10.16628 -1.08808 -0.99939 -0.83508 -0.76056 Alpha occ. eigenvalues -- -0.73414 -0.73231 -0.64132 -0.61238 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52754 -0.51145 -0.49356 -0.47095 Alpha occ. eigenvalues -- -0.44315 -0.44294 -0.43500 -0.40648 -0.39956 Alpha occ. eigenvalues -- -0.38838 -0.38588 -0.37218 -0.35578 -0.34717 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31365 -0.27945 -0.20258 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00073 0.01774 0.08053 0.10705 0.11391 Alpha virt. eigenvalues -- 0.12099 0.12598 0.13278 0.14450 0.14638 Alpha virt. eigenvalues -- 0.16446 0.16839 0.17584 0.19158 0.19228 Alpha virt. eigenvalues -- 0.20308 0.22876 0.23538 0.24294 0.25297 Alpha virt. eigenvalues -- 0.30958 0.31385 0.32788 0.35849 0.43748 Alpha virt. eigenvalues -- 0.47155 0.47593 0.49324 0.51332 0.52269 Alpha virt. eigenvalues -- 0.54234 0.54441 0.55283 0.56182 0.57468 Alpha virt. eigenvalues -- 0.60549 0.61899 0.63679 0.64624 0.67781 Alpha virt. eigenvalues -- 0.68828 0.70863 0.72262 0.74506 0.77133 Alpha virt. eigenvalues -- 0.77856 0.80105 0.80765 0.81614 0.83405 Alpha virt. eigenvalues -- 0.85086 0.85166 0.85699 0.88176 0.88271 Alpha virt. eigenvalues -- 0.88865 0.89391 0.89601 0.91399 0.92471 Alpha virt. eigenvalues -- 0.94192 0.95260 1.00793 1.01485 1.02673 Alpha virt. eigenvalues -- 1.03800 1.09768 1.09869 1.12962 1.18741 Alpha virt. eigenvalues -- 1.18862 1.22327 1.23675 1.28179 1.29231 Alpha virt. eigenvalues -- 1.37842 1.37965 1.42830 1.44443 1.45097 Alpha virt. eigenvalues -- 1.48260 1.50276 1.51871 1.53106 1.62209 Alpha virt. eigenvalues -- 1.64708 1.66559 1.71386 1.73662 1.77201 Alpha virt. eigenvalues -- 1.77558 1.79561 1.85596 1.86282 1.89941 Alpha virt. eigenvalues -- 1.91559 1.93141 1.96922 1.98776 1.99391 Alpha virt. eigenvalues -- 2.00534 2.02754 2.03239 2.05747 2.10420 Alpha virt. eigenvalues -- 2.12862 2.15874 2.16379 2.21800 2.24012 Alpha virt. eigenvalues -- 2.25826 2.27019 2.30437 2.31424 2.32074 Alpha virt. eigenvalues -- 2.38544 2.40985 2.41149 2.44511 2.45766 Alpha virt. eigenvalues -- 2.48403 2.52543 2.54759 2.59563 2.62921 Alpha virt. eigenvalues -- 2.67330 2.69126 2.69855 2.70413 2.73700 Alpha virt. eigenvalues -- 2.75653 2.83401 2.84919 2.85995 2.94540 Alpha virt. eigenvalues -- 3.11852 3.14241 4.01454 4.14537 4.14961 Alpha virt. eigenvalues -- 4.25177 4.27630 4.37381 4.41235 4.46797 Alpha virt. eigenvalues -- 4.51204 4.67794 4.94093 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17046 -19.17042 -10.29326 -10.24125 -10.24072 1 1 C 1S 0.00002 0.00002 0.99307 0.00001 0.00000 2 2S 0.00018 0.00020 0.04855 -0.00060 -0.00001 3 2PX -0.00011 -0.00013 -0.00076 -0.00006 0.00000 4 2PY -0.00029 0.00026 0.00000 0.00000 0.00013 5 2PZ -0.00012 -0.00013 -0.00052 -0.00005 0.00000 6 3S -0.00187 -0.00206 -0.01409 0.00255 0.00005 7 3PX 0.00034 0.00037 0.00090 -0.00117 -0.00002 8 3PY 0.00077 -0.00070 0.00000 0.00000 0.00010 9 3PZ 0.00031 0.00035 0.00027 -0.00089 -0.00002 10 4XX 0.00009 0.00010 -0.00870 0.00008 0.00000 11 4YY 0.00029 0.00032 -0.00878 -0.00001 0.00000 12 4ZZ 0.00008 0.00008 -0.00871 -0.00004 0.00000 13 4XY 0.00013 -0.00012 0.00000 0.00000 0.00000 14 4XZ 0.00008 0.00009 -0.00003 0.00022 0.00000 15 4YZ 0.00013 -0.00012 0.00000 0.00000 0.00002 16 2 C 1S 0.00000 0.00001 -0.00014 0.71509 -0.68922 17 2S 0.00006 0.00026 -0.00042 0.03537 -0.03527 18 2PX -0.00005 0.00025 0.00001 0.00033 -0.00026 19 2PY 0.00001 0.00015 0.00013 0.00017 0.00017 20 2PZ -0.00003 0.00019 0.00001 0.00060 -0.00071 21 3S 0.00026 -0.00214 0.00097 -0.00837 0.02186 22 3PX 0.00043 -0.00096 0.00065 0.00010 0.00052 23 3PY 0.00003 -0.00071 -0.00051 -0.00055 -0.00573 24 3PZ 0.00040 -0.00081 0.00075 -0.00121 0.00431 25 4XX -0.00004 0.00014 0.00006 -0.00647 0.00595 26 4YY -0.00010 0.00009 -0.00004 -0.00649 0.00559 27 4ZZ -0.00003 0.00007 -0.00005 -0.00642 0.00584 28 4XY 0.00001 0.00009 -0.00004 0.00008 0.00006 29 4XZ -0.00002 0.00009 0.00016 0.00016 -0.00012 30 4YZ 0.00002 0.00008 0.00000 -0.00011 0.00002 31 3 C 1S 0.00001 0.00000 -0.00014 0.68883 0.71546 32 2S 0.00025 0.00009 -0.00042 0.03402 0.03656 33 2PX 0.00025 -0.00003 0.00001 0.00032 0.00028 34 2PY -0.00015 -0.00002 -0.00013 -0.00018 0.00016 35 2PZ 0.00019 -0.00001 0.00001 0.00057 0.00073 36 3S -0.00216 0.00005 0.00097 -0.00753 -0.02215 37 3PX -0.00100 0.00033 0.00065 0.00012 -0.00052 38 3PY 0.00071 0.00004 0.00051 0.00077 -0.00570 39 3PZ -0.00085 0.00032 0.00076 -0.00104 -0.00436 40 4XX 0.00014 -0.00002 0.00006 -0.00624 -0.00618 41 4YY 0.00010 -0.00009 -0.00004 -0.00627 -0.00583 42 4ZZ 0.00007 -0.00002 -0.00005 -0.00620 -0.00608 43 4XY -0.00009 -0.00002 0.00004 -0.00008 0.00005 44 4XZ 0.00009 -0.00002 0.00016 0.00016 0.00012 45 4YZ -0.00007 -0.00003 0.00000 0.00011 0.00003 46 4 H 1S 0.00008 0.00009 -0.00008 -0.00011 0.00000 47 2S 0.00015 0.00017 0.00274 0.00000 0.00000 48 5 H 1S 0.00005 0.00012 0.00006 -0.00023 0.00015 49 2S 0.00009 0.00008 0.00033 0.00146 -0.00015 50 6 H 1S 0.00012 0.00006 0.00006 -0.00022 -0.00016 51 2S 0.00007 0.00009 0.00033 0.00145 0.00020 52 7 H 1S 0.00012 0.00013 -0.00018 -0.00010 0.00000 53 2S 0.00007 0.00008 0.00246 0.00002 0.00000 54 8 O 1S -0.04884 0.99151 -0.00008 -0.00005 0.00016 55 2S -0.00120 0.02568 -0.00007 -0.00003 0.00049 56 2PX 0.00001 -0.00020 -0.00008 0.00009 -0.00004 57 2PY 0.00005 -0.00086 0.00000 -0.00003 -0.00003 58 2PZ 0.00002 -0.00014 -0.00006 0.00006 -0.00002 59 3S -0.00082 0.01303 0.00167 0.00079 -0.00464 60 3PX 0.00012 -0.00039 0.00058 -0.00052 0.00091 61 3PY -0.00007 -0.00037 0.00011 0.00051 0.00057 62 3PZ 0.00002 -0.00014 0.00044 -0.00019 0.00017 63 4XX 0.00043 -0.00820 -0.00017 -0.00021 0.00037 64 4YY 0.00038 -0.00829 -0.00050 -0.00007 0.00044 65 4ZZ 0.00044 -0.00820 -0.00007 -0.00016 0.00042 66 4XY -0.00001 0.00001 0.00018 -0.00007 0.00013 67 4XZ -0.00002 -0.00005 -0.00018 -0.00029 0.00033 68 4YZ 0.00000 0.00001 0.00016 -0.00007 0.00012 69 9 O 1S 0.99151 0.04885 -0.00008 -0.00005 -0.00016 70 2S 0.02568 0.00133 -0.00007 -0.00001 -0.00050 71 2PX -0.00020 -0.00001 -0.00008 0.00008 0.00004 72 2PY 0.00086 0.00003 0.00000 0.00003 -0.00003 73 2PZ -0.00014 0.00001 -0.00006 0.00006 0.00002 74 3S 0.01305 0.00047 0.00167 0.00061 0.00467 75 3PX -0.00040 0.00008 0.00058 -0.00048 -0.00093 76 3PY 0.00036 0.00010 -0.00011 -0.00054 0.00055 77 3PZ -0.00014 0.00001 0.00044 -0.00018 -0.00018 78 4XX -0.00820 -0.00038 -0.00017 -0.00019 -0.00038 79 4YY -0.00828 -0.00044 -0.00050 -0.00006 -0.00044 80 4ZZ -0.00820 -0.00037 -0.00007 -0.00014 -0.00043 81 4XY -0.00002 0.00001 -0.00018 0.00006 0.00013 82 4XZ -0.00004 -0.00002 -0.00018 -0.00028 -0.00035 83 4YZ -0.00001 0.00000 -0.00016 0.00007 0.00012 84 10 C 1S 0.00001 -0.00002 0.00006 -0.00006 0.00021 85 2S 0.00004 -0.00015 0.00018 -0.00048 0.00108 86 2PX 0.00001 0.00005 0.00003 -0.00004 -0.00002 87 2PY 0.00001 0.00000 -0.00006 0.00008 -0.00013 88 2PZ 0.00001 0.00002 0.00002 -0.00006 0.00017 89 3S -0.00057 0.00129 -0.00118 0.00197 -0.00511 90 3PX -0.00008 -0.00025 -0.00025 0.00105 -0.00108 91 3PY 0.00027 -0.00059 0.00082 -0.00048 0.00183 92 3PZ -0.00015 -0.00032 -0.00040 -0.00010 0.00005 93 4XX -0.00001 0.00004 0.00005 -0.00003 0.00008 94 4YY 0.00000 0.00000 0.00004 -0.00020 0.00029 95 4ZZ 0.00001 0.00001 0.00006 -0.00013 0.00021 96 4XY 0.00000 0.00002 0.00003 -0.00008 0.00014 97 4XZ -0.00001 0.00001 -0.00004 -0.00010 0.00014 98 4YZ 0.00001 0.00002 0.00002 0.00004 -0.00007 99 11 C 1S -0.00002 0.00000 0.00006 -0.00006 -0.00022 100 2S -0.00015 0.00003 0.00018 -0.00044 -0.00109 101 2PX 0.00005 0.00002 0.00003 -0.00004 0.00002 102 2PY 0.00000 -0.00001 0.00006 -0.00007 -0.00013 103 2PZ 0.00002 0.00001 0.00002 -0.00005 -0.00017 104 3S 0.00134 -0.00044 -0.00117 0.00177 0.00517 105 3PX -0.00023 -0.00011 -0.00025 0.00100 0.00112 106 3PY 0.00061 -0.00021 -0.00082 0.00041 0.00184 107 3PZ -0.00030 -0.00018 -0.00040 -0.00009 -0.00005 108 4XX 0.00004 0.00000 0.00005 -0.00003 -0.00008 109 4YY 0.00000 0.00000 0.00004 -0.00018 -0.00029 110 4ZZ 0.00001 0.00001 0.00006 -0.00012 -0.00022 111 4XY -0.00002 -0.00001 -0.00003 0.00008 0.00014 112 4XZ 0.00002 -0.00001 -0.00004 -0.00010 -0.00015 113 4YZ -0.00001 -0.00001 -0.00002 -0.00003 -0.00007 114 12 C 1S 0.00002 0.00000 -0.00002 -0.00010 -0.00004 115 2S 0.00013 -0.00002 -0.00008 -0.00017 -0.00011 116 2PX -0.00001 -0.00001 -0.00001 -0.00006 -0.00004 117 2PY 0.00001 0.00001 -0.00005 -0.00002 0.00001 118 2PZ -0.00003 -0.00001 0.00001 0.00001 -0.00003 119 3S -0.00138 0.00039 0.00029 0.00049 -0.00132 120 3PX -0.00056 0.00021 0.00030 0.00006 -0.00070 121 3PY -0.00006 0.00023 0.00026 -0.00011 -0.00045 122 3PZ -0.00034 0.00017 0.00022 -0.00006 -0.00075 123 4XX 0.00000 -0.00001 -0.00001 -0.00003 0.00001 124 4YY 0.00002 0.00000 -0.00003 -0.00007 -0.00007 125 4ZZ 0.00004 0.00000 -0.00003 -0.00011 -0.00005 126 4XY 0.00001 0.00000 0.00001 -0.00002 -0.00001 127 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-0.00008 -0.00010 147 2S 0.00012 -0.00004 -0.00027 -0.00007 0.00002 148 16 H 1S 0.00002 0.00002 0.00003 0.00002 -0.00003 149 2S -0.00009 0.00009 0.00014 -0.00019 -0.00037 150 17 H 1S 0.00002 0.00002 0.00003 0.00002 0.00003 151 2S 0.00010 -0.00008 0.00014 -0.00021 0.00036 152 18 C 1S 0.00001 -0.00002 -0.00004 -0.00010 -0.00015 153 2S 0.00003 -0.00008 -0.00010 -0.00015 -0.00035 154 2PX 0.00004 -0.00003 -0.00009 -0.00013 -0.00014 155 2PY 0.00000 -0.00001 -0.00007 -0.00005 0.00002 156 2PZ -0.00006 0.00000 0.00002 0.00020 0.00030 157 3S -0.00025 0.00071 0.00077 -0.00016 0.00023 158 3PX 0.00003 0.00012 0.00010 0.00059 0.00160 159 3PY -0.00036 0.00016 0.00001 0.00018 0.00098 160 3PZ 0.00052 -0.00031 -0.00057 -0.00026 -0.00040 161 4XX 0.00004 -0.00003 -0.00006 -0.00007 -0.00012 162 4YY 0.00001 -0.00001 -0.00005 -0.00011 -0.00012 163 4ZZ 0.00000 -0.00002 -0.00001 -0.00010 -0.00017 164 4XY 0.00000 0.00001 -0.00003 -0.00001 0.00006 165 4XZ -0.00003 0.00001 0.00003 -0.00001 0.00000 166 4YZ 0.00001 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0.71910 174 2PY 0.68985 175 2PZ 0.69610 176 3S 0.58731 177 3PX 0.33865 178 3PY 0.26384 179 3PZ 0.28331 180 4XX 0.00486 181 4YY -0.00227 182 4ZZ -0.00064 183 4XY 0.00702 184 4XZ 0.00958 185 4YZ 0.00772 186 22 H 1S 0.52756 187 2S 0.32790 188 23 H 1S 0.52593 189 2S 0.33048 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.680553 -0.052125 -0.052122 0.357234 0.005570 0.005572 2 C -0.052125 4.956541 0.452995 0.005193 0.382447 -0.039905 3 C -0.052122 0.452995 4.956431 0.005201 -0.039906 0.382448 4 H 0.357234 0.005193 0.005201 0.641469 -0.000368 -0.000368 5 H 0.005570 0.382447 -0.039906 -0.000368 0.551298 -0.001042 6 H 0.005572 -0.039905 0.382448 -0.000368 -0.001042 0.551170 7 H 0.364828 0.003056 0.003051 -0.062042 0.000111 0.000111 8 O 0.246448 0.209126 -0.032232 -0.047734 -0.037952 0.002414 9 O 0.246410 -0.032253 0.209199 -0.047728 0.002415 -0.037950 10 C 0.000314 0.159180 -0.011958 0.000909 -0.031372 0.001794 11 C 0.000316 -0.011942 0.158993 0.000907 0.001796 -0.031289 12 C -0.000147 -0.032963 -0.034347 -0.000069 0.002517 -0.006343 13 C -0.000148 -0.034535 -0.033022 -0.000070 -0.006350 0.002525 14 H -0.000094 -0.014292 0.001873 0.000011 -0.001375 -0.000049 15 H -0.000093 0.001865 -0.014256 0.000011 -0.000048 -0.001365 16 H 0.000000 -0.000001 0.001182 0.000000 0.000003 0.000551 17 H 0.000000 0.001180 -0.000002 0.000000 0.000555 0.000003 18 C -0.000421 -0.018618 -0.009621 0.000560 0.000291 0.001361 19 H -0.000022 0.000377 0.002673 0.000046 0.000006 -0.000098 20 H -0.000780 0.001399 -0.012483 -0.001638 -0.000069 0.000688 21 C -0.000416 -0.009682 -0.018654 0.000553 0.001372 0.000293 22 H -0.000777 -0.012439 0.001399 -0.001632 0.000686 -0.000069 23 H -0.000022 0.002676 0.000377 0.000046 -0.000098 0.000006 7 8 9 10 11 12 1 C 0.364828 0.246448 0.246410 0.000314 0.000316 -0.000147 2 C 0.003056 0.209126 -0.032253 0.159180 -0.011942 -0.032963 3 C 0.003051 -0.032232 0.209199 -0.011958 0.158993 -0.034347 4 H -0.062042 -0.047734 -0.047728 0.000909 0.000907 -0.000069 5 H 0.000111 -0.037952 0.002415 -0.031372 0.001796 0.002517 6 H 0.000111 0.002414 -0.037950 0.001794 -0.031289 -0.006343 7 H 0.610360 -0.037528 -0.037520 -0.000132 -0.000132 0.000013 8 O -0.037528 8.238544 -0.040232 -0.021084 -0.000629 0.000991 9 O -0.037520 -0.040232 8.238396 -0.000633 -0.021042 0.001068 10 C -0.000132 -0.021084 -0.000633 5.029865 -0.023857 -0.044467 11 C -0.000132 -0.000629 -0.021042 -0.023857 5.029698 0.511521 12 C 0.000013 0.000991 0.001068 -0.044467 0.511521 4.926398 13 C 0.000013 0.001075 0.000994 0.511278 -0.044510 0.551139 14 H 0.000001 0.001400 -0.000023 0.363137 0.000207 0.007152 15 H 0.000001 -0.000023 0.001397 0.000205 0.363141 -0.041437 16 H 0.000000 0.000002 -0.000032 0.006255 -0.053714 0.368700 17 H 0.000000 -0.000032 0.000002 -0.053714 0.006254 -0.050664 18 C 0.000097 0.001082 -0.007188 -0.035355 0.375320 -0.021569 19 H -0.000002 -0.000035 0.000097 0.002054 -0.038354 -0.006104 20 H 0.000317 -0.000045 0.016382 0.001748 -0.034012 0.003915 21 C 0.000098 -0.007159 0.001091 0.375267 -0.035380 -0.030717 22 H 0.000316 0.016342 -0.000047 -0.034009 0.001756 0.000942 23 H -0.000002 0.000097 -0.000035 -0.038345 0.002045 0.002116 13 14 15 16 17 18 1 C -0.000148 -0.000094 -0.000093 0.000000 0.000000 -0.000421 2 C -0.034535 -0.014292 0.001865 -0.000001 0.001180 -0.018618 3 C -0.033022 0.001873 -0.014256 0.001182 -0.000002 -0.009621 4 H -0.000070 0.000011 0.000011 0.000000 0.000000 0.000560 5 H -0.006350 -0.001375 -0.000048 0.000003 0.000555 0.000291 6 H 0.002525 -0.000049 -0.001365 0.000551 0.000003 0.001361 7 H 0.000013 0.000001 0.000001 0.000000 0.000000 0.000097 8 O 0.001075 0.001400 -0.000023 0.000002 -0.000032 0.001082 9 O 0.000994 -0.000023 0.001397 -0.000032 0.000002 -0.007188 10 C 0.511278 0.363137 0.000205 0.006255 -0.053714 -0.035355 11 C -0.044510 0.000207 0.363141 -0.053714 0.006254 0.375320 12 C 0.551139 0.007152 -0.041437 0.368700 -0.050664 -0.021569 13 C 4.926940 -0.041426 0.007152 -0.050686 0.368708 -0.030721 14 H -0.041426 0.610288 -0.000004 -0.000136 -0.007465 0.005443 15 H 0.007152 -0.000004 0.610294 -0.007466 -0.000137 -0.050006 16 H -0.050686 -0.000136 -0.007466 0.622257 -0.007451 0.005456 17 H 0.368708 -0.007465 -0.000137 -0.007451 0.622232 -0.000187 18 C -0.030721 0.005443 -0.050006 0.005456 -0.000187 5.061485 19 H 0.002109 -0.000125 -0.000811 -0.000043 0.000006 0.372531 20 H 0.000944 -0.000175 -0.000700 -0.000192 0.000016 0.352010 21 C -0.021547 -0.049995 0.005445 -0.000188 0.005455 0.339186 22 H 0.003920 -0.000703 -0.000175 0.000016 -0.000192 -0.030486 23 H -0.006116 -0.000812 -0.000125 0.000006 -0.000043 -0.032917 19 20 21 22 23 1 C -0.000022 -0.000780 -0.000416 -0.000777 -0.000022 2 C 0.000377 0.001399 -0.009682 -0.012439 0.002676 3 C 0.002673 -0.012483 -0.018654 0.001399 0.000377 4 H 0.000046 -0.001638 0.000553 -0.001632 0.000046 5 H 0.000006 -0.000069 0.001372 0.000686 -0.000098 6 H -0.000098 0.000688 0.000293 -0.000069 0.000006 7 H -0.000002 0.000317 0.000098 0.000316 -0.000002 8 O -0.000035 -0.000045 -0.007159 0.016342 0.000097 9 O 0.000097 0.016382 0.001091 -0.000047 -0.000035 10 C 0.002054 0.001748 0.375267 -0.034009 -0.038345 11 C -0.038354 -0.034012 -0.035380 0.001756 0.002045 12 C -0.006104 0.003915 -0.030717 0.000942 0.002116 13 C 0.002109 0.000944 -0.021547 0.003920 -0.006116 14 H -0.000125 -0.000175 -0.049995 -0.000703 -0.000812 15 H -0.000811 -0.000700 0.005445 -0.000175 -0.000125 16 H -0.000043 -0.000192 -0.000188 0.000016 0.000006 17 H 0.000006 0.000016 0.005455 -0.000192 -0.000043 18 C 0.372531 0.352010 0.339186 -0.030486 -0.032917 19 H 0.604347 -0.040786 -0.032927 0.004661 -0.013178 20 H -0.040786 0.608726 -0.030477 -0.014025 0.004664 21 C -0.032927 -0.030477 5.061497 0.352036 0.372519 22 H 0.004661 -0.014025 0.352036 0.608715 -0.040769 23 H -0.013178 0.004664 0.372519 -0.040769 0.604318 Mulliken charges: 1 1 C 0.199922 2 C 0.082719 3 C 0.082781 4 H 0.149508 5 H 0.169512 6 H 0.169538 7 H 0.154988 8 O -0.492838 9 O -0.492768 10 C -0.157080 11 C -0.157094 12 C -0.107645 13 C -0.107669 14 H 0.127161 15 H 0.127135 16 H 0.115481 17 H 0.115475 18 C -0.277733 19 H 0.143576 20 H 0.144573 21 C -0.277669 22 H 0.144535 23 H 0.143590 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.504418 2 C 0.252231 3 C 0.252319 8 O -0.492838 9 O -0.492768 10 C -0.029918 11 C -0.029959 12 C 0.007836 13 C 0.007807 18 C 0.010416 21 C 0.010456 APT charges: 1 1 C -0.539885 2 C -0.365232 3 C -0.365197 4 H 0.319983 5 H 0.517972 6 H 0.517932 7 H 0.630612 8 O -0.345529 9 O -0.345385 10 C -0.593061 11 C -0.592968 12 C -0.484177 13 C -0.484372 14 H 0.460244 15 H 0.460243 16 H 0.584596 17 H 0.584548 18 C -0.861190 19 H 0.546173 20 H 0.334826 21 C -0.861214 22 H 0.334958 23 H 0.546124 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.410710 2 C 0.152740 3 C 0.152734 8 O -0.345529 9 O -0.345385 10 C -0.132817 11 C -0.132725 12 C 0.100418 13 C 0.100176 18 C 0.019809 21 C 0.019868 Electronic spatial extent (au): = 1390.8965 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3106 Y= -0.0002 Z= -0.2099 Tot= 0.3748 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8573 YY= -66.1587 ZZ= -61.7293 XY= -0.0018 XZ= 2.6020 YZ= -0.0029 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2755 YY= -1.5769 ZZ= 2.8525 XY= -0.0018 XZ= 2.6020 YZ= -0.0029 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.8847 YYY= 0.0104 ZZZ= -2.9491 XYY= -5.2698 XXY= -0.0122 XXZ= 1.4949 XZZ= 3.9421 YZZ= -0.0048 YYZ= -5.0906 XYZ= -0.0074 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.6585 YYYY= -454.7253 ZZZZ= -407.1376 XXXY= -0.0234 XXXZ= 19.5331 YYYX= 0.0025 YYYZ= -0.0015 ZZZX= -0.3685 ZZZY= 0.0184 XXYY= -253.5646 XXZZ= -216.4425 YYZZ= -137.9508 XXYZ= -0.0148 YYXZ= 3.5046 ZZXY= 0.0052 N-N= 6.604841453322D+02 E-N=-2.486021958631D+03 KE= 4.958092607713D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170462 29.026890 2 O -19.170425 29.026909 3 O -10.293263 15.889667 4 O -10.241245 15.882515 5 O -10.240718 15.893942 6 O -10.188204 15.890501 7 O -10.188168 15.885985 8 O -10.180504 15.882657 9 O -10.180307 15.889292 10 O -10.166795 15.876194 11 O -10.166282 15.886101 12 O -1.088077 2.283571 13 O -0.999392 2.767640 14 O -0.835076 1.394707 15 O -0.760556 1.677555 16 O -0.734137 1.497456 17 O -0.732307 1.513664 18 O -0.641318 1.900746 19 O -0.612375 1.610945 20 O -0.599431 1.542314 21 O -0.587121 1.401551 22 O -0.527543 1.247220 23 O -0.511452 1.103950 24 O -0.493562 1.049466 25 O -0.470949 1.359579 26 O -0.443155 1.028056 27 O -0.442936 1.608175 28 O -0.434998 1.690120 29 O -0.406475 1.392589 30 O -0.399559 1.219069 31 O -0.388382 1.812125 32 O -0.385877 1.223159 33 O -0.372181 1.422879 34 O -0.355784 1.384953 35 O -0.347167 2.473993 36 O -0.324460 1.482337 37 O -0.317521 1.405664 38 O -0.313653 1.773888 39 O -0.279446 1.502593 40 O -0.202584 1.352000 41 O -0.183883 1.752017 42 V 0.000726 1.510752 43 V 0.017744 1.637682 44 V 0.080532 0.954763 45 V 0.107046 1.041155 46 V 0.113909 1.991295 47 V 0.120992 0.961979 48 V 0.125980 1.514178 49 V 0.132781 1.334126 50 V 0.144505 1.274038 51 V 0.146383 1.254425 52 V 0.164460 1.925134 53 V 0.168393 1.646783 54 V 0.175843 1.299114 55 V 0.191578 1.262942 56 V 0.192282 1.997322 57 V 0.203078 1.233158 58 V 0.228755 1.228956 59 V 0.235377 1.167266 60 V 0.242941 1.427149 61 V 0.252970 1.464673 62 V 0.309576 1.689286 63 V 0.313851 1.508019 64 V 0.327879 1.919253 65 V 0.358486 2.545268 66 V 0.437479 1.981435 67 V 0.471551 1.808755 68 V 0.475930 1.813673 69 V 0.493239 1.677168 70 V 0.513322 2.067871 71 V 0.522690 1.954424 72 V 0.542340 2.475980 73 V 0.544413 1.921057 74 V 0.552830 1.951532 75 V 0.561823 2.277028 76 V 0.574680 2.142307 77 V 0.605491 2.269763 78 V 0.618990 1.980513 79 V 0.636787 1.989871 80 V 0.646236 2.490675 81 V 0.677810 2.473510 82 V 0.688284 2.500588 83 V 0.708625 2.479203 84 V 0.722622 2.480888 85 V 0.745056 2.569187 86 V 0.771334 2.526639 87 V 0.778558 2.228491 88 V 0.801053 2.668441 89 V 0.807647 2.458979 90 V 0.816144 2.575295 91 V 0.834046 2.514299 92 V 0.850859 2.702650 93 V 0.851665 2.262264 94 V 0.856995 2.778621 95 V 0.881762 2.805982 96 V 0.882714 2.626988 97 V 0.888648 2.727779 98 V 0.893905 2.460782 99 V 0.896011 2.577712 100 V 0.913987 2.683317 101 V 0.924712 2.583942 102 V 0.941923 2.582392 103 V 0.952603 2.695646 104 V 1.007927 2.239760 105 V 1.014848 2.432039 106 V 1.026734 2.835762 107 V 1.038004 2.336625 108 V 1.097677 3.175538 109 V 1.098695 2.941939 110 V 1.129620 2.461440 111 V 1.187412 2.704252 112 V 1.188621 3.034634 113 V 1.223265 2.411755 114 V 1.236753 2.496221 115 V 1.281787 2.619687 116 V 1.292315 2.575649 117 V 1.378416 2.658399 118 V 1.379646 2.833069 119 V 1.428298 2.612491 120 V 1.444430 2.590040 121 V 1.450974 2.632995 122 V 1.482601 2.611945 123 V 1.502759 2.854270 124 V 1.518710 2.814923 125 V 1.531061 2.760496 126 V 1.622086 2.793480 127 V 1.647078 2.765020 128 V 1.665591 2.877726 129 V 1.713857 2.911084 130 V 1.736618 2.905683 131 V 1.772009 2.929571 132 V 1.775577 3.074906 133 V 1.795607 3.099243 134 V 1.855956 3.224094 135 V 1.862816 3.107704 136 V 1.899414 3.317517 137 V 1.915589 3.229642 138 V 1.931412 3.860170 139 V 1.969217 3.391178 140 V 1.987765 3.402531 141 V 1.993911 3.617351 142 V 2.005336 3.415405 143 V 2.027537 3.666276 144 V 2.032392 3.533159 145 V 2.057474 3.452204 146 V 2.104205 3.471038 147 V 2.128624 3.540828 148 V 2.158738 3.709446 149 V 2.163786 3.695975 150 V 2.218004 3.479180 151 V 2.240121 3.497968 152 V 2.258261 3.596294 153 V 2.270188 3.522831 154 V 2.304369 3.965423 155 V 2.314241 3.629579 156 V 2.320737 3.612366 157 V 2.385436 3.744538 158 V 2.409848 3.826012 159 V 2.411493 3.714488 160 V 2.445106 3.898545 161 V 2.457664 3.856325 162 V 2.484026 3.901016 163 V 2.525433 3.951380 164 V 2.547594 4.029986 165 V 2.595626 4.300174 166 V 2.629212 4.423060 167 V 2.673296 4.227706 168 V 2.691256 4.250821 169 V 2.698553 4.367692 170 V 2.704126 4.335402 171 V 2.737000 4.261345 172 V 2.756533 4.301636 173 V 2.834014 4.415842 174 V 2.849189 4.641197 175 V 2.859950 4.635437 176 V 2.945401 4.770589 177 V 3.118521 4.888300 178 V 3.142407 4.867362 179 V 4.014538 10.856243 180 V 4.145373 10.684774 181 V 4.149609 10.153455 182 V 4.251766 10.325681 183 V 4.276305 10.302817 184 V 4.373810 10.564937 185 V 4.412353 10.414521 186 V 4.467967 10.422104 187 V 4.512042 10.458570 188 V 4.677944 10.784434 189 V 4.940928 11.864731 Total kinetic energy from orbitals= 4.958092607713D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.538 -0.019 175.152 1.197 0.012 128.422 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 -0.021051566 0.000018336 -0.021548473 2 6 0.001337735 0.021192854 0.022343307 3 6 0.001350056 -0.021206892 0.022346206 4 1 0.007452125 -0.000002058 -0.001848183 5 1 0.003611303 -0.005367911 -0.009545303 6 1 0.003602433 0.005369023 -0.009572249 7 1 0.000673795 -0.000007208 0.008315124 8 8 0.007519521 -0.017455385 -0.001544785 9 8 0.007539793 0.017445881 -0.001516473 10 6 0.019772378 -0.001096126 -0.007031407 11 6 0.019806728 0.001092720 -0.007001016 12 6 -0.018735051 0.018676957 0.000430194 13 6 -0.018760623 -0.018634033 0.000444720 14 1 -0.004463710 0.000239190 0.000199670 15 1 -0.004466122 -0.000263301 0.000203767 16 1 0.000356284 -0.000820742 -0.002239556 17 1 0.000350689 0.000824179 -0.002244753 18 6 0.000904014 -0.008996522 0.012528381 19 1 0.004639739 0.001716429 -0.004542277 20 1 -0.008491751 0.000242006 -0.003083373 21 6 0.000885494 0.008976207 0.012544210 22 1 -0.008481907 -0.000235394 -0.003088306 23 1 0.004648642 -0.001708211 -0.004549426 ------------------------------------------------------------------- Cartesian Forces: Max 0.022346206 RMS 0.010069936 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015311405 RMS 0.003642857 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 --- -0.04346 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01351 0.01369 0.01493 0.01591 Eigenvalues --- 0.01864 0.01978 0.02291 0.02366 0.02510 Eigenvalues --- 0.02913 0.03108 0.03317 0.03321 0.03726 Eigenvalues --- 0.04193 0.04291 0.04731 0.05019 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06466 Eigenvalues --- 0.08243 0.08437 0.08848 0.09479 0.11215 Eigenvalues --- 0.11795 0.12190 0.12733 0.15492 0.16231 Eigenvalues --- 0.16924 0.18887 0.23094 0.23914 0.25539 Eigenvalues --- 0.26082 0.27579 0.28273 0.29850 0.30386 Eigenvalues --- 0.31019 0.32082 0.33255 0.33973 0.35160 Eigenvalues --- 0.35182 0.36042 0.36145 0.38801 0.38925 Eigenvalues --- 0.40716 0.40994 0.43345 Eigenvectors required to have negative eigenvalues: R8 R11 D16 D14 D23 1 0.55228 0.55175 -0.18648 0.18647 -0.13891 D35 R5 D15 D19 D55 1 0.13881 -0.13840 0.11778 -0.11773 0.11477 RFO step: Lambda0=4.419883776D-03 Lambda=-1.42169914D-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)= 0.03191865 RMS(Int)= 0.00050413 Iteration 2 RMS(Cart)= 0.00052586 RMS(Int)= 0.00021411 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07410 -0.00233 0.00000 -0.00114 -0.00141 2.07269 R2 2.07528 -0.00199 0.00000 0.00038 0.00038 2.07566 R3 2.74455 -0.01321 0.00000 -0.03749 -0.03754 2.70701 R4 2.74464 -0.01322 0.00000 -0.03751 -0.03756 2.70708 R5 2.64728 0.00403 0.00000 -0.01761 -0.01706 2.63022 R6 2.02856 0.00226 0.00000 0.00374 0.00374 2.03230 R7 2.66910 -0.00858 0.00000 -0.02614 -0.02634 2.64277 R8 4.05137 0.00081 0.00000 0.17524 0.17541 4.22678 R9 2.02843 0.00229 0.00000 0.00380 0.00380 2.03223 R10 2.66890 -0.00857 0.00000 -0.02608 -0.02628 2.64262 R11 4.05393 0.00081 0.00000 0.17494 0.17511 4.22904 R12 4.29236 0.00202 0.00000 0.05763 0.05769 4.35005 R13 4.29204 0.00202 0.00000 0.05764 0.05770 4.34974 R14 2.62807 0.01529 0.00000 -0.00363 -0.00388 2.62419 R15 2.05906 -0.00043 0.00000 -0.00089 -0.00089 2.05817 R16 2.84870 0.00304 0.00000 0.00833 0.00845 2.85715 R17 2.62789 0.01531 0.00000 -0.00356 -0.00380 2.62409 R18 2.05899 -0.00041 0.00000 -0.00084 -0.00084 2.05814 R19 2.84861 0.00304 0.00000 0.00834 0.00847 2.85707 R20 2.65756 -0.01364 0.00000 -0.00165 -0.00217 2.65539 R21 2.05103 0.00171 0.00000 0.00358 0.00358 2.05461 R22 2.05099 0.00172 0.00000 0.00360 0.00360 2.05460 R23 2.09783 -0.00669 0.00000 -0.01456 -0.01456 2.08327 R24 2.09496 -0.00749 0.00000 -0.01620 -0.01605 2.07892 R25 2.91199 0.00339 0.00000 0.02078 0.02070 2.93269 R26 2.09493 -0.00749 0.00000 -0.01618 -0.01603 2.07890 R27 2.09784 -0.00670 0.00000 -0.01457 -0.01457 2.08327 A1 2.02283 -0.00537 0.00000 -0.05678 -0.05658 1.96625 A2 1.89790 -0.00030 0.00000 0.00782 0.00758 1.90548 A3 1.89784 -0.00030 0.00000 0.00784 0.00760 1.90545 A4 1.88856 0.00115 0.00000 0.01769 0.01733 1.90589 A5 1.88853 0.00114 0.00000 0.01768 0.01732 1.90586 A6 1.86180 0.00451 0.00000 0.01073 0.01079 1.87260 A7 2.30093 -0.00510 0.00000 -0.03756 -0.03736 2.26357 A8 1.90594 -0.00243 0.00000 -0.00155 -0.00171 1.90424 A9 1.88108 -0.00062 0.00000 -0.00869 -0.00863 1.87245 A10 1.94098 0.00390 0.00000 0.03385 0.03375 1.97474 A11 1.53309 0.00303 0.00000 0.00500 0.00434 1.53743 A12 1.79134 0.00537 0.00000 0.01990 0.01975 1.81109 A13 2.30147 -0.00511 0.00000 -0.03771 -0.03750 2.26397 A14 1.90603 -0.00241 0.00000 -0.00154 -0.00169 1.90434 A15 1.88068 -0.00063 0.00000 -0.00867 -0.00861 1.87207 A16 1.94108 0.00391 0.00000 0.03389 0.03379 1.97487 A17 1.53224 0.00304 0.00000 0.00515 0.00449 1.53673 A18 1.79135 0.00537 0.00000 0.01992 0.01977 1.81112 A19 1.81174 -0.00010 0.00000 -0.00098 -0.00100 1.81075 A20 1.81221 -0.00011 0.00000 -0.00099 -0.00101 1.81120 A21 1.07235 -0.00008 0.00000 -0.00571 -0.00589 1.06646 A22 1.87451 0.00012 0.00000 -0.00451 -0.00451 1.87000 A23 1.87453 0.00011 0.00000 -0.00453 -0.00453 1.86999 A24 1.66922 0.00668 0.00000 0.03129 0.03106 1.70028 A25 1.71099 0.00004 0.00000 0.00496 0.00546 1.71645 A26 1.69737 -0.00309 0.00000 -0.03398 -0.03404 1.66333 A27 2.10631 -0.00135 0.00000 -0.01236 -0.01278 2.09353 A28 2.09754 -0.00051 0.00000 0.00063 0.00113 2.09867 A29 2.00362 0.00024 0.00000 0.01007 0.01002 2.01363 A30 1.66886 0.00667 0.00000 0.03131 0.03108 1.69994 A31 1.71098 0.00004 0.00000 0.00506 0.00556 1.71654 A32 1.69660 -0.00308 0.00000 -0.03389 -0.03395 1.66265 A33 2.10637 -0.00134 0.00000 -0.01238 -0.01280 2.09357 A34 2.09784 -0.00051 0.00000 0.00059 0.00109 2.09893 A35 2.00372 0.00024 0.00000 0.01005 0.01000 2.01373 A36 2.05856 -0.00022 0.00000 0.00588 0.00565 2.06421 A37 2.11452 -0.00009 0.00000 -0.00849 -0.00858 2.10594 A38 2.09695 -0.00005 0.00000 -0.00219 -0.00235 2.09460 A39 2.05845 -0.00023 0.00000 0.00587 0.00564 2.06409 A40 2.11455 -0.00009 0.00000 -0.00846 -0.00855 2.10599 A41 2.09702 -0.00005 0.00000 -0.00222 -0.00238 2.09464 A42 1.88383 0.00038 0.00000 -0.00508 -0.00512 1.87871 A43 1.91814 -0.00015 0.00000 0.00337 0.00376 1.92190 A44 1.96886 -0.00116 0.00000 -0.00096 -0.00132 1.96754 A45 1.84592 -0.00035 0.00000 -0.00169 -0.00182 1.84410 A46 1.91233 0.00039 0.00000 -0.00333 -0.00304 1.90929 A47 1.93012 0.00094 0.00000 0.00727 0.00709 1.93721 A48 2.14681 -0.00067 0.00000 0.00466 0.00480 2.15161 A49 1.96888 -0.00115 0.00000 -0.00094 -0.00130 1.96758 A50 1.91820 -0.00015 0.00000 0.00340 0.00378 1.92199 A51 1.88372 0.00037 0.00000 -0.00511 -0.00515 1.87857 A52 1.93014 0.00092 0.00000 0.00723 0.00705 1.93719 A53 1.91229 0.00040 0.00000 -0.00330 -0.00302 1.90927 A54 1.84596 -0.00035 0.00000 -0.00170 -0.00182 1.84414 A55 2.14668 -0.00067 0.00000 0.00470 0.00484 2.15152 D1 -2.58740 -0.00006 0.00000 -0.00315 -0.00325 -2.59065 D2 2.58781 0.00006 0.00000 0.00309 0.00318 2.59100 D3 1.56459 0.00245 0.00000 0.00745 0.00740 1.57199 D4 0.45662 0.00257 0.00000 0.01369 0.01384 0.47046 D5 -0.45628 -0.00257 0.00000 -0.01375 -0.01390 -0.47018 D6 -1.56425 -0.00246 0.00000 -0.00751 -0.00746 -1.57171 D7 -1.98676 -0.00038 0.00000 0.00154 0.00163 -1.98512 D8 2.08568 0.00574 0.00000 0.05533 0.05565 2.14133 D9 0.05725 0.00152 0.00000 0.02047 0.02050 0.07775 D10 1.98700 0.00038 0.00000 -0.00159 -0.00168 1.98532 D11 -2.08549 -0.00575 0.00000 -0.05537 -0.05569 -2.14118 D12 -0.05704 -0.00152 0.00000 -0.02050 -0.02054 -0.07758 D13 -0.00111 0.00000 0.00000 0.00018 0.00018 -0.00093 D14 2.54303 -0.00576 0.00000 0.00377 0.00371 2.54673 D15 -1.80665 -0.00099 0.00000 0.02187 0.02156 -1.78509 D16 -2.54378 0.00577 0.00000 -0.00365 -0.00359 -2.54737 D17 0.00036 0.00000 0.00000 -0.00006 -0.00006 0.00029 D18 1.93386 0.00477 0.00000 0.01804 0.01779 1.95165 D19 1.80576 0.00099 0.00000 -0.02171 -0.02140 1.78436 D20 -1.93329 -0.00477 0.00000 -0.01813 -0.01788 -1.95117 D21 0.00021 0.00000 0.00000 -0.00002 -0.00002 0.00019 D22 -0.03640 -0.00082 0.00000 -0.01261 -0.01252 -0.04893 D23 -2.71060 0.00651 0.00000 0.00816 0.00841 -2.70219 D24 1.95622 0.00009 0.00000 -0.01347 -0.01344 1.94277 D25 -1.01707 0.00248 0.00000 0.01741 0.01716 -0.99990 D26 3.13463 0.00233 0.00000 0.02198 0.02167 -3.12689 D27 1.10270 0.00276 0.00000 0.01804 0.01764 1.12034 D28 1.31359 -0.00195 0.00000 -0.02332 -0.02339 1.29020 D29 -0.81791 -0.00210 0.00000 -0.01875 -0.01888 -0.83679 D30 -2.84983 -0.00168 0.00000 -0.02270 -0.02290 -2.87274 D31 -3.02777 0.00298 0.00000 0.01346 0.01352 -3.01425 D32 1.12392 0.00283 0.00000 0.01803 0.01803 1.14195 D33 -0.90801 0.00326 0.00000 0.01409 0.01400 -0.89401 D34 0.03584 0.00082 0.00000 0.01271 0.01262 0.04846 D35 2.71134 -0.00651 0.00000 -0.00826 -0.00852 2.70282 D36 -1.95638 -0.00008 0.00000 0.01354 0.01351 -1.94287 D37 1.01666 -0.00249 0.00000 -0.01742 -0.01717 0.99949 D38 -3.13505 -0.00234 0.00000 -0.02199 -0.02168 3.12645 D39 -1.10319 -0.00276 0.00000 -0.01802 -0.01763 -1.12082 D40 -1.31414 0.00195 0.00000 0.02339 0.02345 -1.29068 D41 0.81734 0.00211 0.00000 0.01881 0.01894 0.83628 D42 2.84920 0.00168 0.00000 0.02279 0.02299 2.87220 D43 3.02731 -0.00298 0.00000 -0.01345 -0.01351 3.01381 D44 -1.12440 -0.00283 0.00000 -0.01802 -0.01802 -1.14242 D45 0.90747 -0.00326 0.00000 -0.01405 -0.01396 0.89350 D46 -1.21001 -0.00071 0.00000 -0.02206 -0.02216 -1.23217 D47 0.50786 -0.00079 0.00000 -0.02366 -0.02379 0.48406 D48 1.20864 0.00071 0.00000 0.02210 0.02219 1.23083 D49 -0.50847 0.00079 0.00000 0.02368 0.02381 -0.48466 D50 1.16022 -0.00334 0.00000 -0.01124 -0.01154 1.14868 D51 -1.80792 -0.00098 0.00000 0.02037 0.02023 -1.78769 D52 2.95474 0.00061 0.00000 0.01147 0.01118 2.96592 D53 -0.01340 0.00297 0.00000 0.04308 0.04295 0.02955 D54 -0.61618 -0.00370 0.00000 0.00941 0.00923 -0.60695 D55 2.69886 -0.00133 0.00000 0.04102 0.04101 2.73987 D56 -1.17320 -0.00264 0.00000 -0.02738 -0.02696 -1.20015 D57 0.98958 -0.00238 0.00000 -0.01610 -0.01584 0.97374 D58 2.99478 -0.00267 0.00000 -0.01913 -0.01885 2.97593 D59 0.58733 0.00323 0.00000 -0.01121 -0.01102 0.57631 D60 2.75010 0.00349 0.00000 0.00008 0.00009 2.75020 D61 -1.52788 0.00320 0.00000 -0.00296 -0.00292 -1.53080 D62 -2.95963 -0.00120 0.00000 -0.01828 -0.01813 -2.97776 D63 -0.79685 -0.00093 0.00000 -0.00699 -0.00702 -0.80387 D64 1.20835 -0.00122 0.00000 -0.01003 -0.01003 1.19833 D65 -1.15972 0.00333 0.00000 0.01114 0.01145 -1.14827 D66 1.80852 0.00097 0.00000 -0.02041 -0.02027 1.78825 D67 -2.95401 -0.00061 0.00000 -0.01169 -0.01140 -2.96541 D68 0.01422 -0.00297 0.00000 -0.04325 -0.04312 -0.02889 D69 0.61562 0.00369 0.00000 -0.00940 -0.00922 0.60641 D70 -2.69933 0.00134 0.00000 -0.04095 -0.04093 -2.74026 D71 -2.99427 0.00267 0.00000 0.01910 0.01882 -2.97545 D72 -0.98910 0.00238 0.00000 0.01607 0.01582 -0.97328 D73 1.17359 0.00264 0.00000 0.02738 0.02695 1.20054 D74 1.52922 -0.00320 0.00000 0.00286 0.00282 1.53204 D75 -2.74879 -0.00349 0.00000 -0.00017 -0.00018 -2.74897 D76 -0.58611 -0.00322 0.00000 0.01114 0.01095 -0.57515 D77 -1.20821 0.00122 0.00000 0.01014 0.01014 -1.19807 D78 0.79696 0.00093 0.00000 0.00711 0.00714 0.80410 D79 2.95965 0.00120 0.00000 0.01842 0.01827 2.97792 D80 0.00014 0.00000 0.00000 0.00000 0.00000 0.00015 D81 2.97010 -0.00234 0.00000 -0.03194 -0.03220 2.93789 D82 -2.96990 0.00234 0.00000 0.03189 0.03216 -2.93774 D83 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D84 1.72256 -0.00042 0.00000 0.02532 0.02534 1.74789 D85 -2.53146 -0.00023 0.00000 0.02010 0.02020 -2.51126 D86 -0.46251 0.00052 0.00000 0.01898 0.01923 -0.44328 D87 -0.00074 0.00000 0.00000 0.00006 0.00006 -0.00069 D88 -2.15692 0.00034 0.00000 -0.00915 -0.00930 -2.16622 D89 2.09815 0.00000 0.00000 -0.00933 -0.00938 2.08877 D90 -2.09979 0.00001 0.00000 0.00944 0.00949 -2.09030 D91 2.02722 0.00035 0.00000 0.00024 0.00013 2.02735 D92 -0.00090 0.00000 0.00000 0.00006 0.00006 -0.00084 D93 2.15532 -0.00034 0.00000 0.00925 0.00940 2.16472 D94 -0.00086 0.00000 0.00000 0.00004 0.00004 -0.00082 D95 -2.02897 -0.00035 0.00000 -0.00014 -0.00003 -2.02901 D96 -1.72124 0.00041 0.00000 -0.02540 -0.02542 -1.74666 D97 0.46392 -0.00052 0.00000 -0.01905 -0.01931 0.44461 D98 2.53285 0.00023 0.00000 -0.02017 -0.02026 2.51259 Item Value Threshold Converged? Maximum Force 0.015311 0.000450 NO RMS Force 0.003643 0.000300 NO Maximum Displacement 0.121653 0.001800 NO RMS Displacement 0.031921 0.001200 NO Predicted change in Energy=-4.924483D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.384239 -0.000564 0.350242 2 6 0 0.689505 0.696525 -1.002812 3 6 0 0.689462 -0.695325 -1.003888 4 1 0 2.237179 -0.001282 1.437157 5 1 0 0.419362 1.383998 -1.784466 6 1 0 0.418648 -1.381877 -1.786076 7 1 0 3.445442 -0.000573 0.066838 8 8 0 1.747031 1.153598 -0.210030 9 8 0 1.746629 -1.153798 -0.211575 10 6 0 -1.134511 1.360242 0.108648 11 6 0 -1.135995 -1.360198 0.106920 12 6 0 -2.072934 -0.701548 -0.678295 13 6 0 -2.072276 0.703623 -0.677372 14 1 0 -0.998232 2.436117 0.007946 15 1 0 -1.000445 -2.435982 0.004440 16 1 0 -2.657436 -1.244609 -1.416917 17 1 0 -2.656252 1.248234 -1.415256 18 6 0 -0.710104 -0.777056 1.435227 19 1 0 -1.412653 -1.143553 2.201668 20 1 0 0.275661 -1.171617 1.723045 21 6 0 -0.709775 0.774859 1.436387 22 1 0 0.275924 1.168544 1.725597 23 1 0 -1.412815 1.140492 2.202787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.277895 0.000000 3 C 2.277856 1.391850 0.000000 4 H 1.096819 2.972486 2.972512 0.000000 5 H 3.214768 1.075445 2.237374 3.949977 0.000000 6 H 3.214875 2.237547 1.075412 3.949979 2.765876 7 H 1.098394 3.037315 3.037196 1.826930 3.808087 8 O 1.432491 1.398492 2.273143 2.070560 2.072351 9 O 1.432526 2.273161 1.398413 2.070568 3.267420 10 C 3.780445 2.236716 2.964788 3.871302 2.449279 11 C 3.781515 2.965479 2.237910 3.872271 3.677919 12 C 4.627705 3.113035 2.781525 4.852070 3.432879 13 C 4.627353 2.780899 3.113015 4.851755 2.810130 14 H 4.182785 2.626075 3.698385 4.295514 2.515804 15 H 4.184127 3.699066 2.627241 4.296819 4.450650 16 H 5.485342 3.891208 3.416728 5.800763 4.063417 17 H 5.484800 3.415932 3.891073 5.800278 3.100670 18 C 3.369732 3.174016 2.813316 3.047673 4.038846 19 H 4.376138 4.251311 3.859454 3.900068 5.063009 20 H 2.775257 3.330393 2.798973 2.301949 4.342172 21 C 3.369556 2.813149 3.173995 3.047446 3.466972 22 H 2.775501 2.799655 3.330932 2.301784 3.519594 23 H 4.376248 3.859109 4.251183 3.900294 4.394810 6 7 8 9 10 6 H 0.000000 7 H 3.808251 0.000000 8 O 3.267591 2.072044 0.000000 9 O 2.072343 2.072054 2.307397 0.000000 10 C 3.677159 4.778026 2.906465 3.837174 0.000000 11 C 2.449656 4.779095 3.838159 2.907500 2.720441 12 C 2.810339 5.612402 4.272349 3.874457 2.398102 13 C 3.432671 5.612036 3.874015 4.272121 1.388661 14 H 4.450072 5.068251 3.037900 4.524372 1.089137 15 H 2.516129 5.069617 4.525451 3.039255 3.800020 16 H 3.101195 6.402677 5.158226 4.566933 3.381109 17 H 4.063250 6.402093 4.566227 5.157903 2.156508 18 C 3.466508 4.443420 3.531545 2.981514 2.551074 19 H 4.394606 5.428166 4.590946 3.975538 3.275223 20 H 3.518321 3.763226 3.362786 2.430394 3.317405 21 C 4.038453 4.443285 2.981614 3.531205 1.511941 22 H 4.342449 3.763530 2.431261 3.362868 2.154205 23 H 5.062373 5.428348 3.975737 4.590751 2.123949 11 12 13 14 15 11 C 0.000000 12 C 1.388610 0.000000 13 C 2.398144 1.405172 0.000000 14 H 3.800103 3.386865 2.150527 0.000000 15 H 1.089122 2.150493 3.386859 4.872101 0.000000 16 H 2.156437 1.087254 2.164474 4.281465 2.487015 17 H 3.381142 2.164491 1.087245 2.487087 4.281435 18 C 1.511898 2.515945 2.917362 3.527695 2.209861 19 H 2.124016 2.987562 3.483682 4.218791 2.582267 20 H 2.154112 3.391651 3.845951 4.192865 2.486095 21 C 2.551002 2.917166 2.515842 2.209848 3.527671 22 H 3.317856 3.846177 3.391822 2.486069 4.193341 23 H 3.274559 3.482743 2.986814 2.582218 4.218287 16 17 18 19 20 16 H 0.000000 17 H 2.492844 0.000000 18 C 3.485029 4.001818 0.000000 19 H 3.828035 4.511023 1.102418 0.000000 20 H 4.297412 4.929577 1.100115 1.755070 0.000000 21 C 4.001621 3.484928 1.551915 2.181742 2.200460 22 H 4.929838 4.297554 2.200438 2.902366 2.340163 23 H 4.509993 3.827268 2.181729 2.284045 2.902921 21 22 23 21 C 0.000000 22 H 1.100106 0.000000 23 H 1.102417 1.755089 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 2.373468 -0.000438 0.383973 2 6 0 0.698397 0.696495 -0.993426 3 6 0 0.698426 -0.695355 -0.994415 4 1 0 2.210748 -0.001094 1.468654 5 1 0 0.439527 1.383908 -1.778939 6 1 0 0.438949 -1.381967 -1.780384 7 1 0 3.438648 -0.000420 0.115904 8 8 0 1.744359 1.153662 -0.185504 9 8 0 1.744075 -1.153734 -0.186908 10 6 0 -1.141487 1.360206 0.091570 11 6 0 -1.142834 -1.360235 0.089992 12 6 0 -2.068378 -0.701673 -0.708695 13 6 0 -2.067791 0.703498 -0.707852 14 1 0 -1.003814 2.436080 -0.007224 15 1 0 -1.005776 -2.436020 -0.010454 16 1 0 -2.642145 -1.244805 -1.455636 17 1 0 -2.641087 1.248038 -1.454116 18 6 0 -0.736169 -0.776992 1.424267 19 1 0 -1.449683 -1.143470 2.180519 20 1 0 0.245359 -1.171494 1.726297 21 6 0 -0.735920 0.774923 1.425333 22 1 0 0.245490 1.168668 1.728705 23 1 0 -1.449955 1.140574 2.181491 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063596 1.0591709 0.9899159 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 656.2951114107 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\Labs\TS Comp\Gaussian Files\Exercise 2 (cyclohexadiene-oxozole)\Exo TS\unfrozen-TS-B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000032 0.006242 -0.000020 Ang= 0.72 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -500.486814962 A.U. after 13 cycles NFock= 13 Conv=0.39D-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 -0.007246590 0.000007406 -0.007827644 2 6 -0.000813527 0.009536624 0.009101152 3 6 -0.000819985 -0.009547509 0.009105960 4 1 0.003953744 -0.000003167 0.000135945 5 1 0.001640237 -0.002788375 -0.004245105 6 1 0.001641940 0.002792458 -0.004255804 7 1 0.000424565 -0.000002873 0.003738627 8 8 0.004053925 -0.005742838 -0.001403028 9 8 0.004059916 0.005740574 -0.001395827 10 6 0.008620453 -0.000585133 -0.003664221 11 6 0.008640502 0.000588119 -0.003658829 12 6 -0.008245033 0.006041846 0.001195935 13 6 -0.008255005 -0.006029315 0.001202313 14 1 -0.002383554 0.000219866 0.000479526 15 1 -0.002387456 -0.000228178 0.000483388 16 1 0.000583009 -0.000239547 -0.001144529 17 1 0.000581056 0.000240663 -0.001146489 18 6 -0.000201530 -0.002880686 0.004848950 19 1 0.001501760 0.000583962 -0.001406709 20 1 -0.003326028 -0.000538391 -0.001793275 21 6 -0.000206823 0.002871846 0.004854687 22 1 -0.003321609 0.000543845 -0.001797171 23 1 0.001506033 -0.000581196 -0.001407851 ------------------------------------------------------------------- Cartesian Forces: Max 0.009547509 RMS 0.004097245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005746965 RMS 0.001407353 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04203 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01363 0.01369 0.01493 0.01582 Eigenvalues --- 0.01828 0.01977 0.02290 0.02358 0.02509 Eigenvalues --- 0.02908 0.03108 0.03316 0.03320 0.03726 Eigenvalues --- 0.04171 0.04290 0.04730 0.05029 0.05279 Eigenvalues --- 0.05302 0.05452 0.05631 0.06218 0.06465 Eigenvalues --- 0.08241 0.08398 0.08866 0.09430 0.11209 Eigenvalues --- 0.11790 0.12182 0.12728 0.15490 0.16235 Eigenvalues --- 0.16921 0.18900 0.23090 0.23912 0.25533 Eigenvalues --- 0.26074 0.27576 0.28269 0.29835 0.30386 Eigenvalues --- 0.31001 0.32081 0.33288 0.33984 0.35160 Eigenvalues --- 0.35183 0.36042 0.36146 0.38801 0.38924 Eigenvalues --- 0.40713 0.40993 0.43288 Eigenvectors required to have negative eigenvalues: R8 R11 D16 D14 D23 1 -0.55598 -0.55548 0.18269 -0.18268 0.14319 D35 R5 D15 D19 D55 1 -0.14312 0.13455 -0.11450 0.11445 -0.11014 RFO step: Lambda0=7.631456963D-04 Lambda=-3.68487047D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02750707 RMS(Int)= 0.00035313 Iteration 2 RMS(Cart)= 0.00034679 RMS(Int)= 0.00016640 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07269 -0.00059 0.00000 0.00197 0.00182 2.07451 R2 2.07566 -0.00055 0.00000 0.00031 0.00031 2.07598 R3 2.70701 -0.00401 0.00000 -0.01493 -0.01504 2.69197 R4 2.70708 -0.00401 0.00000 -0.01496 -0.01507 2.69201 R5 2.63022 0.00240 0.00000 -0.00818 -0.00776 2.62246 R6 2.03230 0.00089 0.00000 0.00288 0.00288 2.03517 R7 2.64277 -0.00220 0.00000 -0.01149 -0.01149 2.63128 R8 4.22678 0.00084 0.00000 0.12874 0.12887 4.35566 R9 2.03223 0.00090 0.00000 0.00293 0.00293 2.03517 R10 2.64262 -0.00220 0.00000 -0.01139 -0.01138 2.63123 R11 4.22904 0.00084 0.00000 0.12772 0.12785 4.35689 R12 4.35005 0.00153 0.00000 0.07368 0.07367 4.42372 R13 4.34974 0.00153 0.00000 0.07386 0.07386 4.42360 R14 2.62419 0.00574 0.00000 -0.00478 -0.00491 2.61928 R15 2.05817 -0.00013 0.00000 -0.00022 -0.00022 2.05795 R16 2.85715 0.00125 0.00000 0.00505 0.00510 2.86225 R17 2.62409 0.00575 0.00000 -0.00470 -0.00483 2.61926 R18 2.05814 -0.00012 0.00000 -0.00020 -0.00020 2.05795 R19 2.85707 0.00124 0.00000 0.00510 0.00515 2.86222 R20 2.65539 -0.00453 0.00000 0.00383 0.00356 2.65895 R21 2.05461 0.00058 0.00000 0.00190 0.00190 2.05651 R22 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R23 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 R24 2.07892 -0.00230 0.00000 -0.00846 -0.00846 2.07045 R25 2.93269 0.00133 0.00000 0.01205 0.01198 2.94467 R26 2.07890 -0.00230 0.00000 -0.00845 -0.00845 2.07045 R27 2.08327 -0.00213 0.00000 -0.00674 -0.00674 2.07653 A1 1.96625 -0.00221 0.00000 -0.04330 -0.04327 1.92298 A2 1.90548 -0.00011 0.00000 0.01088 0.01093 1.91641 A3 1.90545 -0.00010 0.00000 0.01091 0.01096 1.91641 A4 1.90589 0.00048 0.00000 0.01017 0.01009 1.91598 A5 1.90586 0.00048 0.00000 0.01019 0.01011 1.91597 A6 1.87260 0.00166 0.00000 0.00327 0.00293 1.87553 A7 2.26357 -0.00235 0.00000 -0.03640 -0.03622 2.22735 A8 1.90424 -0.00096 0.00000 -0.00060 -0.00084 1.90340 A9 1.87245 -0.00033 0.00000 -0.00662 -0.00660 1.86585 A10 1.97474 0.00160 0.00000 0.02145 0.02097 1.99571 A11 1.53743 0.00144 0.00000 0.00823 0.00774 1.54516 A12 1.81109 0.00233 0.00000 0.03129 0.03122 1.84231 A13 2.26397 -0.00235 0.00000 -0.03666 -0.03648 2.22749 A14 1.90434 -0.00095 0.00000 -0.00066 -0.00091 1.90343 A15 1.87207 -0.00033 0.00000 -0.00643 -0.00641 1.86566 A16 1.97487 0.00161 0.00000 0.02141 0.02091 1.99578 A17 1.53673 0.00144 0.00000 0.00864 0.00815 1.54489 A18 1.81112 0.00233 0.00000 0.03136 0.03128 1.84240 A19 1.81075 -0.00015 0.00000 -0.00266 -0.00265 1.80809 A20 1.81120 -0.00015 0.00000 -0.00276 -0.00275 1.80845 A21 1.06646 -0.00019 0.00000 -0.00778 -0.00787 1.05860 A22 1.87000 0.00008 0.00000 -0.00300 -0.00316 1.86684 A23 1.86999 0.00008 0.00000 -0.00300 -0.00316 1.86684 A24 1.70028 0.00291 0.00000 0.02251 0.02238 1.72266 A25 1.71645 0.00018 0.00000 0.01626 0.01648 1.73293 A26 1.66333 -0.00130 0.00000 -0.02540 -0.02536 1.63796 A27 2.09353 -0.00069 0.00000 -0.01165 -0.01207 2.08146 A28 2.09867 -0.00030 0.00000 0.00097 0.00121 2.09988 A29 2.01363 0.00020 0.00000 0.00485 0.00495 2.01858 A30 1.69994 0.00291 0.00000 0.02267 0.02255 1.72248 A31 1.71654 0.00018 0.00000 0.01637 0.01659 1.73314 A32 1.66265 -0.00129 0.00000 -0.02516 -0.02512 1.63752 A33 2.09357 -0.00069 0.00000 -0.01169 -0.01212 2.08145 A34 2.09893 -0.00030 0.00000 0.00087 0.00110 2.10003 A35 2.01373 0.00020 0.00000 0.00479 0.00489 2.01862 A36 2.06421 -0.00014 0.00000 0.00343 0.00330 2.06752 A37 2.10594 -0.00008 0.00000 -0.00657 -0.00680 2.09914 A38 2.09460 0.00001 0.00000 -0.00352 -0.00380 2.09080 A39 2.06409 -0.00015 0.00000 0.00348 0.00336 2.06745 A40 2.10599 -0.00008 0.00000 -0.00659 -0.00681 2.09918 A41 2.09464 0.00001 0.00000 -0.00356 -0.00383 2.09081 A42 1.87871 0.00009 0.00000 -0.00035 -0.00039 1.87832 A43 1.92190 -0.00001 0.00000 -0.00740 -0.00715 1.91475 A44 1.96754 -0.00039 0.00000 -0.00013 -0.00031 1.96723 A45 1.84410 -0.00013 0.00000 -0.00037 -0.00044 1.84366 A46 1.90929 0.00015 0.00000 -0.00235 -0.00218 1.90711 A47 1.93721 0.00030 0.00000 0.01027 0.01013 1.94734 A48 2.15161 0.00000 0.00000 0.00504 0.00486 2.15648 A49 1.96758 -0.00039 0.00000 -0.00013 -0.00031 1.96727 A50 1.92199 -0.00001 0.00000 -0.00740 -0.00715 1.91484 A51 1.87857 0.00009 0.00000 -0.00033 -0.00036 1.87821 A52 1.93719 0.00030 0.00000 0.01026 0.01012 1.94731 A53 1.90927 0.00015 0.00000 -0.00234 -0.00217 1.90710 A54 1.84414 -0.00013 0.00000 -0.00040 -0.00046 1.84368 A55 2.15152 0.00000 0.00000 0.00505 0.00487 2.15639 D1 -2.59065 -0.00012 0.00000 -0.00453 -0.00456 -2.59522 D2 2.59100 0.00012 0.00000 0.00438 0.00442 2.59542 D3 1.57199 0.00081 0.00000 0.00363 0.00361 1.57560 D4 0.47046 0.00105 0.00000 0.01255 0.01259 0.48305 D5 -0.47018 -0.00106 0.00000 -0.01266 -0.01270 -0.48288 D6 -1.57171 -0.00082 0.00000 -0.00374 -0.00371 -1.57543 D7 -1.98512 0.00027 0.00000 0.02235 0.02237 -1.96275 D8 2.14133 0.00278 0.00000 0.06247 0.06253 2.20387 D9 0.07775 0.00102 0.00000 0.04302 0.04319 0.12094 D10 1.98532 -0.00027 0.00000 -0.02248 -0.02250 1.96282 D11 -2.14118 -0.00278 0.00000 -0.06257 -0.06263 -2.20381 D12 -0.07758 -0.00102 0.00000 -0.04313 -0.04330 -0.12088 D13 -0.00093 0.00000 0.00000 0.00061 0.00061 -0.00032 D14 2.54673 -0.00262 0.00000 -0.02011 -0.01997 2.52676 D15 -1.78509 -0.00053 0.00000 0.01273 0.01269 -1.77240 D16 -2.54737 0.00262 0.00000 0.02054 0.02039 -2.52697 D17 0.00029 0.00000 0.00000 -0.00018 -0.00018 0.00011 D18 1.95165 0.00209 0.00000 0.03266 0.03248 1.98413 D19 1.78436 0.00053 0.00000 -0.01217 -0.01213 1.77222 D20 -1.95117 -0.00209 0.00000 -0.03289 -0.03271 -1.98388 D21 0.00019 0.00000 0.00000 -0.00005 -0.00005 0.00014 D22 -0.04893 -0.00057 0.00000 -0.02671 -0.02673 -0.07565 D23 -2.70219 0.00288 0.00000 0.00985 0.01036 -2.69183 D24 1.94277 -0.00021 0.00000 -0.01920 -0.01913 1.92365 D25 -0.99990 0.00104 0.00000 0.01178 0.01164 -0.98826 D26 -3.12689 0.00097 0.00000 0.01421 0.01388 -3.11301 D27 1.12034 0.00101 0.00000 0.01170 0.01147 1.13181 D28 1.29020 -0.00100 0.00000 -0.02558 -0.02563 1.26457 D29 -0.83679 -0.00107 0.00000 -0.02315 -0.02339 -0.86017 D30 -2.87274 -0.00103 0.00000 -0.02566 -0.02580 -2.89854 D31 -3.01425 0.00118 0.00000 0.00081 0.00089 -3.01336 D32 1.14195 0.00111 0.00000 0.00324 0.00313 1.14508 D33 -0.89401 0.00115 0.00000 0.00073 0.00072 -0.89329 D34 0.04846 0.00057 0.00000 0.02700 0.02702 0.07548 D35 2.70282 -0.00289 0.00000 -0.01024 -0.01077 2.69205 D36 -1.94287 0.00021 0.00000 0.01927 0.01920 -1.92367 D37 0.99949 -0.00104 0.00000 -0.01170 -0.01156 0.98793 D38 3.12645 -0.00097 0.00000 -0.01411 -0.01378 3.11267 D39 -1.12082 -0.00101 0.00000 -0.01159 -0.01136 -1.13217 D40 -1.29068 0.00100 0.00000 0.02572 0.02577 -1.26491 D41 0.83628 0.00107 0.00000 0.02332 0.02356 0.85983 D42 2.87220 0.00103 0.00000 0.02583 0.02598 2.89817 D43 3.01381 -0.00118 0.00000 -0.00070 -0.00079 3.01302 D44 -1.14242 -0.00111 0.00000 -0.00311 -0.00300 -1.14542 D45 0.89350 -0.00115 0.00000 -0.00060 -0.00058 0.89292 D46 -1.23217 -0.00048 0.00000 -0.02824 -0.02824 -1.26041 D47 0.48406 -0.00060 0.00000 -0.03133 -0.03131 0.45275 D48 1.23083 0.00048 0.00000 0.02856 0.02856 1.25939 D49 -0.48466 0.00060 0.00000 0.03149 0.03148 -0.45318 D50 1.14868 -0.00144 0.00000 -0.00821 -0.00832 1.14036 D51 -1.78769 -0.00026 0.00000 0.02877 0.02876 -1.75893 D52 2.96592 0.00041 0.00000 0.02195 0.02167 2.98759 D53 0.02955 0.00160 0.00000 0.05893 0.05875 0.08830 D54 -0.60695 -0.00163 0.00000 0.00770 0.00758 -0.59937 D55 2.73987 -0.00045 0.00000 0.04468 0.04466 2.78453 D56 -1.20015 -0.00110 0.00000 -0.01961 -0.01939 -1.21954 D57 0.97374 -0.00100 0.00000 -0.01190 -0.01182 0.96192 D58 2.97593 -0.00111 0.00000 -0.01639 -0.01624 2.95969 D59 0.57631 0.00147 0.00000 -0.00851 -0.00839 0.56791 D60 2.75020 0.00157 0.00000 -0.00081 -0.00082 2.74937 D61 -1.53080 0.00146 0.00000 -0.00529 -0.00525 -1.53604 D62 -2.97776 -0.00069 0.00000 -0.02601 -0.02600 -3.00375 D63 -0.80387 -0.00059 0.00000 -0.01831 -0.01843 -0.82230 D64 1.19833 -0.00069 0.00000 -0.02279 -0.02285 1.17548 D65 -1.14827 0.00143 0.00000 0.00808 0.00820 -1.14007 D66 1.78825 0.00025 0.00000 -0.02894 -0.02892 1.75933 D67 -2.96541 -0.00042 0.00000 -0.02230 -0.02202 -2.98743 D68 -0.02889 -0.00160 0.00000 -0.05932 -0.05914 -0.08803 D69 0.60641 0.00163 0.00000 -0.00745 -0.00734 0.59907 D70 -2.74026 0.00045 0.00000 -0.04447 -0.04445 -2.78472 D71 -2.97545 0.00110 0.00000 0.01631 0.01617 -2.95929 D72 -0.97328 0.00100 0.00000 0.01184 0.01175 -0.96153 D73 1.20054 0.00110 0.00000 0.01955 0.01934 1.21988 D74 1.53204 -0.00147 0.00000 0.00490 0.00485 1.53689 D75 -2.74897 -0.00157 0.00000 0.00042 0.00044 -2.74854 D76 -0.57515 -0.00147 0.00000 0.00814 0.00802 -0.56713 D77 -1.19807 0.00070 0.00000 0.02295 0.02301 -1.17507 D78 0.80410 0.00059 0.00000 0.01847 0.01860 0.82270 D79 2.97792 0.00069 0.00000 0.02619 0.02618 3.00410 D80 0.00015 0.00000 0.00000 -0.00010 -0.00010 0.00005 D81 2.93789 -0.00118 0.00000 -0.03721 -0.03736 2.90053 D82 -2.93774 0.00118 0.00000 0.03705 0.03721 -2.90054 D83 0.00000 0.00000 0.00000 -0.00006 -0.00006 -0.00006 D84 1.74789 0.00017 0.00000 0.02708 0.02712 1.77501 D85 -2.51126 0.00020 0.00000 0.02284 0.02295 -2.48831 D86 -0.44328 0.00046 0.00000 0.02524 0.02546 -0.41782 D87 -0.00069 0.00000 0.00000 0.00021 0.00021 -0.00047 D88 -2.16622 0.00007 0.00000 0.00219 0.00211 -2.16412 D89 2.08877 -0.00003 0.00000 -0.00188 -0.00192 2.08685 D90 -2.09030 0.00004 0.00000 0.00234 0.00238 -2.08791 D91 2.02735 0.00011 0.00000 0.00432 0.00428 2.03163 D92 -0.00084 0.00000 0.00000 0.00024 0.00024 -0.00060 D93 2.16472 -0.00007 0.00000 -0.00176 -0.00168 2.16305 D94 -0.00082 0.00000 0.00000 0.00022 0.00022 -0.00060 D95 -2.02901 -0.00011 0.00000 -0.00386 -0.00381 -2.03282 D96 -1.74666 -0.00017 0.00000 -0.02746 -0.02749 -1.77415 D97 0.44461 -0.00046 0.00000 -0.02562 -0.02584 0.41877 D98 2.51259 -0.00020 0.00000 -0.02323 -0.02334 2.48925 Item Value Threshold Converged? Maximum Force 0.005747 0.000450 NO RMS Force 0.001407 0.000300 NO Maximum Displacement 0.117853 0.001800 NO RMS Displacement 0.027466 0.001200 NO Predicted change in Energy=-1.623427D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.415345 -0.000658 0.341896 2 6 0 0.731470 0.694412 -1.002309 3 6 0 0.731292 -0.693332 -1.003314 4 1 0 2.263533 -0.001371 1.429132 5 1 0 0.455273 1.352403 -1.808922 6 1 0 0.454699 -1.350198 -1.810700 7 1 0 3.488975 -0.000696 0.109188 8 8 0 1.798036 1.148347 -0.230821 9 8 0 1.797628 -1.148687 -0.232387 10 6 0 -1.169461 1.364087 0.116004 11 6 0 -1.170617 -1.363921 0.114135 12 6 0 -2.111921 -0.702500 -0.658921 13 6 0 -2.111365 0.704557 -0.657951 14 1 0 -1.060597 2.443138 0.017219 15 1 0 -1.062562 -2.442901 0.013705 16 1 0 -2.677696 -1.242491 -1.415636 17 1 0 -2.676666 1.246043 -1.413949 18 6 0 -0.721308 -0.780167 1.437551 19 1 0 -1.410663 -1.143250 2.212431 20 1 0 0.261817 -1.183438 1.704491 21 6 0 -0.721005 0.778086 1.438735 22 1 0 0.262129 1.180534 1.706880 23 1 0 -1.410682 1.140250 2.213757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263945 0.000000 3 C 2.263940 1.387745 0.000000 4 H 1.097784 2.956897 2.956918 0.000000 5 H 3.209155 1.076968 2.215902 3.948101 0.000000 6 H 3.209216 2.215971 1.076963 3.948130 2.702601 7 H 1.098560 3.053267 3.053231 1.801100 3.835801 8 O 1.424531 1.392414 2.264171 2.072193 2.082080 9 O 1.424551 2.264175 1.392390 2.072208 3.246972 10 C 3.842446 2.304914 3.016407 3.920999 2.518975 11 C 3.843109 3.016806 2.305568 3.921626 3.704063 12 C 4.689388 3.186558 2.864010 4.898586 3.483621 13 C 4.689150 2.863633 3.186545 4.898366 2.886532 14 H 4.261424 2.703513 3.753638 4.361074 2.611964 15 H 4.262406 3.754141 2.704299 4.362042 4.475503 16 H 5.529027 3.942695 3.477468 5.835137 4.087009 17 H 5.528638 3.476943 3.942585 5.834786 3.158538 18 C 3.412724 3.199667 2.841726 3.084780 4.058545 19 H 4.409394 4.277884 3.889912 3.926470 5.087365 20 H 2.809505 3.327712 2.791562 2.340934 4.337279 21 C 3.412651 2.841722 3.199663 3.084658 3.501535 22 H 2.809757 2.792186 3.328158 2.340868 3.525295 23 H 4.409538 3.889816 4.277806 3.926678 4.439453 6 7 8 9 10 6 H 0.000000 7 H 3.835878 0.000000 8 O 3.247045 2.072482 0.000000 9 O 2.082100 2.072489 2.297035 0.000000 10 C 3.703705 4.854246 2.995475 3.903720 0.000000 11 C 2.519292 4.854916 3.904278 2.996145 2.728009 12 C 2.886805 5.696715 4.347030 3.957978 2.399901 13 C 3.483608 5.696463 3.957627 4.346935 1.386063 14 H 4.475132 5.165210 3.147982 4.597060 1.089018 15 H 2.612381 5.166234 4.597813 3.149007 3.809862 16 H 3.159046 6.472633 5.210765 4.630054 3.378601 17 H 4.086970 6.472205 4.629503 5.210579 2.150897 18 C 3.501295 4.483147 3.584652 3.044592 2.558350 19 H 4.439368 5.453028 4.638604 4.033646 3.277183 20 H 3.524427 3.789251 3.397444 2.472129 3.325918 21 C 4.058411 4.483094 3.044681 3.584497 1.514638 22 H 4.337632 3.789520 2.472798 3.397614 2.148029 23 H 5.087065 5.453221 4.033845 4.638546 2.123407 11 12 13 14 15 11 C 0.000000 12 C 1.386054 0.000000 13 C 2.399942 1.407058 0.000000 14 H 3.809881 3.384891 2.140708 0.000000 15 H 1.089018 2.140694 3.384907 4.886041 0.000000 16 H 2.150868 1.088259 2.164673 4.272229 2.468331 17 H 3.378629 2.164677 1.088258 2.468391 4.272217 18 C 1.514621 2.516949 2.920238 3.538666 2.215508 19 H 2.123479 2.988425 3.484891 4.219441 2.577724 20 H 2.147947 3.384029 3.844171 4.212804 2.489776 21 C 2.558302 2.920093 2.516864 2.215498 3.538662 22 H 3.326236 3.844339 3.384147 2.489725 4.213185 23 H 3.276723 3.484213 2.987891 2.577762 4.219050 16 17 18 19 20 16 H 0.000000 17 H 2.488535 0.000000 18 C 3.490254 4.007494 0.000000 19 H 3.844228 4.523507 1.098853 0.000000 20 H 4.287122 4.925620 1.095637 1.748373 0.000000 21 C 4.007344 3.490187 1.558253 2.183063 2.210009 22 H 4.925822 4.287234 2.209985 2.907540 2.363973 23 H 4.522750 3.843716 2.183056 2.283500 2.907943 21 22 23 21 C 0.000000 22 H 1.095636 0.000000 23 H 1.098852 1.748384 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 2.394249 -0.000236 0.407601 2 6 0 0.747776 0.694197 -0.982485 3 6 0 0.747785 -0.693548 -0.983046 4 1 0 2.212688 -0.000621 1.490267 5 1 0 0.493720 1.351896 -1.796578 6 1 0 0.493505 -1.350706 -1.797499 7 1 0 3.473855 -0.000216 0.204413 8 8 0 1.792740 1.148510 -0.182194 9 8 0 1.792639 -1.148524 -0.183030 10 6 0 -1.183174 1.363995 0.083080 11 6 0 -1.183966 -1.364014 0.082061 12 6 0 -2.103799 -0.702957 -0.716723 13 6 0 -2.103431 0.704100 -0.716193 14 1 0 -1.071767 2.443027 -0.013032 15 1 0 -1.073075 -2.443013 -0.015021 16 1 0 -2.648555 -1.243259 -1.488490 17 1 0 -2.647858 1.245276 -1.487578 18 6 0 -0.771173 -0.779782 1.417108 19 1 0 -1.481469 -1.142703 2.172916 20 1 0 0.204311 -1.182846 1.711029 21 6 0 -0.771081 0.778471 1.417797 22 1 0 0.204286 1.181126 1.712662 23 1 0 -1.481787 1.140797 2.173504 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097810 1.0247729 0.9593552 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 652.1143127610 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\Labs\TS Comp\Gaussian Files\Exercise 2 (cyclohexadiene-oxozole)\Exo TS\unfrozen-TS-B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000130 0.005308 -0.000035 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) = -500.488547153 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 0.000131879 0.000000203 -0.000640621 2 6 -0.000532590 0.001378148 0.001106285 3 6 -0.000530090 -0.001381295 0.001102501 4 1 0.000252794 -0.000002288 0.000343293 5 1 0.000290612 -0.000355515 -0.000552352 6 1 0.000291799 0.000357190 -0.000551025 7 1 0.000049333 -0.000000552 0.000214837 8 8 0.001350578 -0.000041840 -0.000355558 9 8 0.001346949 0.000042010 -0.000355334 10 6 0.000986707 0.000060379 -0.000508256 11 6 0.000985324 -0.000053798 -0.000511041 12 6 -0.001314531 0.000250160 0.000000375 13 6 -0.001321554 -0.000252637 -0.000003573 14 1 -0.000295992 0.000081573 0.000327330 15 1 -0.000294037 -0.000081482 0.000327600 16 1 -0.000001504 0.000008972 -0.000053637 17 1 -0.000002211 -0.000008998 -0.000053149 18 6 -0.000469602 0.000034092 0.000445026 19 1 0.000003312 0.000012849 0.000040831 20 1 -0.000231999 -0.000221684 -0.000404808 21 6 -0.000469043 -0.000036884 0.000448987 22 1 -0.000232019 0.000224326 -0.000410158 23 1 0.000005883 -0.000012928 0.000042445 ------------------------------------------------------------------- Cartesian Forces: Max 0.001381295 RMS 0.000541885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001013388 RMS 0.000248541 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04111 0.00052 0.00057 0.00208 0.00369 Eigenvalues --- 0.00735 0.01368 0.01422 0.01492 0.01528 Eigenvalues --- 0.01783 0.01977 0.02289 0.02353 0.02508 Eigenvalues --- 0.02902 0.03107 0.03311 0.03319 0.03725 Eigenvalues --- 0.04127 0.04286 0.04727 0.05037 0.05275 Eigenvalues --- 0.05293 0.05448 0.05469 0.06221 0.06463 Eigenvalues --- 0.08231 0.08347 0.08869 0.09356 0.11191 Eigenvalues --- 0.11771 0.12154 0.12716 0.15483 0.16225 Eigenvalues --- 0.16912 0.18889 0.23043 0.23905 0.25520 Eigenvalues --- 0.26042 0.27574 0.28249 0.29812 0.30386 Eigenvalues --- 0.30983 0.32069 0.33289 0.33977 0.35160 Eigenvalues --- 0.35183 0.36041 0.36144 0.38800 0.38923 Eigenvalues --- 0.40705 0.40976 0.43199 Eigenvectors required to have negative eigenvalues: R8 R11 D16 D14 D35 1 0.55819 0.55788 -0.18005 0.17997 0.14548 D23 R5 D19 D15 D54 1 -0.14546 -0.13255 -0.11211 0.11207 0.10537 RFO step: Lambda0=3.075712485D-06 Lambda=-2.23027651D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00856420 RMS(Int)= 0.00007676 Iteration 2 RMS(Cart)= 0.00006874 RMS(Int)= 0.00004363 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07451 0.00027 0.00000 0.00175 0.00178 2.07629 R2 2.07598 0.00000 0.00000 -0.00088 -0.00088 2.07510 R3 2.69197 -0.00013 0.00000 0.00082 0.00079 2.69276 R4 2.69201 -0.00013 0.00000 0.00076 0.00073 2.69274 R5 2.62246 0.00089 0.00000 0.00197 0.00205 2.62451 R6 2.03517 0.00012 0.00000 0.00056 0.00056 2.03574 R7 2.63128 0.00053 0.00000 0.00096 0.00102 2.63230 R8 4.35566 0.00064 0.00000 0.02428 0.02431 4.37996 R9 2.03517 0.00012 0.00000 0.00059 0.00059 2.03576 R10 2.63123 0.00052 0.00000 0.00110 0.00117 2.63240 R11 4.35689 0.00064 0.00000 0.02249 0.02252 4.37941 R12 4.42372 0.00052 0.00000 -0.00031 -0.00033 4.42339 R13 4.42360 0.00052 0.00000 -0.00030 -0.00032 4.42328 R14 2.61928 0.00101 0.00000 0.00043 0.00043 2.61971 R15 2.05795 0.00002 0.00000 0.00010 0.00010 2.05804 R16 2.86225 0.00009 0.00000 0.00070 0.00067 2.86292 R17 2.61926 0.00101 0.00000 0.00050 0.00050 2.61976 R18 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R19 2.86222 0.00009 0.00000 0.00077 0.00074 2.86296 R20 2.65895 -0.00009 0.00000 0.00189 0.00188 2.66083 R21 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R22 2.05651 0.00003 0.00000 0.00011 0.00011 2.05662 R23 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R24 2.07045 0.00016 0.00000 -0.00020 -0.00025 2.07021 R25 2.94467 -0.00003 0.00000 0.00036 0.00032 2.94500 R26 2.07045 0.00016 0.00000 -0.00018 -0.00023 2.07022 R27 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 A1 1.92298 0.00018 0.00000 -0.00302 -0.00308 1.91990 A2 1.91641 -0.00023 0.00000 0.00257 0.00268 1.91909 A3 1.91641 -0.00023 0.00000 0.00260 0.00271 1.91912 A4 1.91598 -0.00005 0.00000 -0.00024 -0.00020 1.91578 A5 1.91597 -0.00005 0.00000 -0.00020 -0.00016 1.91581 A6 1.87553 0.00038 0.00000 -0.00166 -0.00189 1.87364 A7 2.22735 -0.00024 0.00000 -0.00780 -0.00780 2.21955 A8 1.90340 -0.00017 0.00000 -0.00074 -0.00085 1.90255 A9 1.86585 -0.00010 0.00000 -0.00161 -0.00162 1.86423 A10 1.99571 0.00010 0.00000 -0.00072 -0.00078 1.99492 A11 1.54516 0.00016 0.00000 -0.00026 -0.00030 1.54486 A12 1.84231 0.00054 0.00000 0.01945 0.01948 1.86179 A13 2.22749 -0.00024 0.00000 -0.00807 -0.00808 2.21941 A14 1.90343 -0.00017 0.00000 -0.00087 -0.00098 1.90245 A15 1.86566 -0.00010 0.00000 -0.00127 -0.00128 1.86438 A16 1.99578 0.00010 0.00000 -0.00087 -0.00094 1.99483 A17 1.54489 0.00016 0.00000 0.00028 0.00025 1.54513 A18 1.84240 0.00054 0.00000 0.01945 0.01949 1.86189 A19 1.80809 0.00013 0.00000 0.01453 0.01449 1.82259 A20 1.80845 0.00013 0.00000 0.01423 0.01419 1.82263 A21 1.05860 -0.00018 0.00000 0.00269 0.00268 1.06128 A22 1.86684 -0.00004 0.00000 -0.00117 -0.00138 1.86545 A23 1.86684 -0.00004 0.00000 -0.00115 -0.00137 1.86547 A24 1.72266 0.00058 0.00000 0.00422 0.00423 1.72689 A25 1.73293 0.00002 0.00000 0.00630 0.00630 1.73923 A26 1.63796 -0.00025 0.00000 -0.00384 -0.00386 1.63411 A27 2.08146 -0.00005 0.00000 -0.00065 -0.00068 2.08078 A28 2.09988 -0.00011 0.00000 -0.00051 -0.00051 2.09937 A29 2.01858 0.00000 0.00000 -0.00178 -0.00177 2.01682 A30 1.72248 0.00058 0.00000 0.00454 0.00456 1.72704 A31 1.73314 0.00002 0.00000 0.00622 0.00621 1.73935 A32 1.63752 -0.00025 0.00000 -0.00333 -0.00335 1.63418 A33 2.08145 -0.00005 0.00000 -0.00067 -0.00070 2.08075 A34 2.10003 -0.00011 0.00000 -0.00072 -0.00073 2.09931 A35 2.01862 0.00000 0.00000 -0.00186 -0.00185 2.01677 A36 2.06752 -0.00010 0.00000 0.00020 0.00020 2.06771 A37 2.09914 0.00007 0.00000 0.00012 0.00012 2.09927 A38 2.09080 0.00001 0.00000 -0.00063 -0.00063 2.09016 A39 2.06745 -0.00011 0.00000 0.00032 0.00032 2.06776 A40 2.09918 0.00008 0.00000 0.00007 0.00007 2.09925 A41 2.09081 0.00001 0.00000 -0.00065 -0.00065 2.09016 A42 1.87832 -0.00003 0.00000 0.00151 0.00153 1.87985 A43 1.91475 0.00000 0.00000 -0.00486 -0.00489 1.90986 A44 1.96723 0.00007 0.00000 0.00052 0.00052 1.96776 A45 1.84366 0.00003 0.00000 0.00029 0.00030 1.84397 A46 1.90711 0.00000 0.00000 0.00003 0.00002 1.90712 A47 1.94734 -0.00006 0.00000 0.00251 0.00252 1.94986 A48 2.15648 0.00021 0.00000 -0.00170 -0.00173 2.15475 A49 1.96727 0.00007 0.00000 0.00047 0.00048 1.96775 A50 1.91484 0.00000 0.00000 -0.00494 -0.00496 1.90988 A51 1.87821 -0.00003 0.00000 0.00165 0.00166 1.87987 A52 1.94731 -0.00006 0.00000 0.00254 0.00255 1.94986 A53 1.90710 0.00000 0.00000 0.00003 0.00002 1.90712 A54 1.84368 0.00003 0.00000 0.00025 0.00026 1.84394 A55 2.15639 0.00021 0.00000 -0.00157 -0.00159 2.15480 D1 -2.59522 -0.00007 0.00000 0.00341 0.00348 -2.59174 D2 2.59542 0.00007 0.00000 -0.00362 -0.00368 2.59173 D3 1.57560 0.00002 0.00000 0.00398 0.00398 1.57958 D4 0.48305 0.00017 0.00000 -0.00304 -0.00318 0.47987 D5 -0.48288 -0.00017 0.00000 0.00291 0.00305 -0.47983 D6 -1.57543 -0.00002 0.00000 -0.00412 -0.00412 -1.57954 D7 -1.96275 0.00043 0.00000 0.03480 0.03476 -1.92798 D8 2.20387 0.00038 0.00000 0.03706 0.03700 2.24087 D9 0.12094 0.00025 0.00000 0.03840 0.03842 0.15937 D10 1.96282 -0.00043 0.00000 -0.03496 -0.03492 1.92789 D11 -2.20381 -0.00038 0.00000 -0.03717 -0.03711 -2.24092 D12 -0.12088 -0.00025 0.00000 -0.03854 -0.03856 -0.15944 D13 -0.00032 0.00000 0.00000 0.00080 0.00079 0.00047 D14 2.52676 -0.00050 0.00000 -0.01629 -0.01629 2.51048 D15 -1.77240 -0.00001 0.00000 0.00527 0.00528 -1.76712 D16 -2.52697 0.00050 0.00000 0.01686 0.01686 -2.51012 D17 0.00011 0.00000 0.00000 -0.00023 -0.00023 -0.00012 D18 1.98413 0.00049 0.00000 0.02133 0.02134 2.00548 D19 1.77222 0.00001 0.00000 -0.00458 -0.00459 1.76763 D20 -1.98388 -0.00049 0.00000 -0.02166 -0.02167 -2.00555 D21 0.00014 0.00000 0.00000 -0.00010 -0.00010 0.00004 D22 -0.07565 -0.00013 0.00000 -0.02386 -0.02386 -0.09952 D23 -2.69183 0.00041 0.00000 -0.00738 -0.00734 -2.69917 D24 1.92365 -0.00006 0.00000 -0.01621 -0.01615 1.90749 D25 -0.98826 0.00011 0.00000 0.00190 0.00190 -0.98636 D26 -3.11301 -0.00001 0.00000 -0.00040 -0.00042 -3.11343 D27 1.13181 0.00004 0.00000 0.00126 0.00125 1.13306 D28 1.26457 -0.00010 0.00000 -0.00686 -0.00686 1.25771 D29 -0.86017 -0.00022 0.00000 -0.00916 -0.00919 -0.86936 D30 -2.89854 -0.00017 0.00000 -0.00750 -0.00752 -2.90606 D31 -3.01336 0.00010 0.00000 -0.00573 -0.00572 -3.01907 D32 1.14508 -0.00002 0.00000 -0.00804 -0.00804 1.13704 D33 -0.89329 0.00003 0.00000 -0.00637 -0.00637 -0.89966 D34 0.07548 0.00013 0.00000 0.02422 0.02422 0.09970 D35 2.69205 -0.00041 0.00000 0.00682 0.00678 2.69883 D36 -1.92367 0.00006 0.00000 0.01623 0.01617 -1.90750 D37 0.98793 -0.00011 0.00000 -0.00164 -0.00165 0.98628 D38 3.11267 0.00001 0.00000 0.00071 0.00072 3.11339 D39 -1.13217 -0.00004 0.00000 -0.00095 -0.00094 -1.13311 D40 -1.26491 0.00010 0.00000 0.00714 0.00714 -1.25777 D41 0.85983 0.00022 0.00000 0.00949 0.00951 0.86934 D42 2.89817 0.00017 0.00000 0.00783 0.00785 2.90602 D43 3.01302 -0.00010 0.00000 0.00600 0.00599 3.01901 D44 -1.14542 0.00002 0.00000 0.00836 0.00836 -1.13706 D45 0.89292 -0.00003 0.00000 0.00670 0.00670 0.89962 D46 -1.26041 -0.00019 0.00000 -0.01566 -0.01567 -1.27608 D47 0.45275 -0.00013 0.00000 -0.00647 -0.00645 0.44630 D48 1.25939 0.00019 0.00000 0.01663 0.01664 1.27603 D49 -0.45318 0.00014 0.00000 0.00693 0.00691 -0.44627 D50 1.14036 -0.00022 0.00000 -0.00138 -0.00139 1.13897 D51 -1.75893 -0.00012 0.00000 -0.00008 -0.00009 -1.75902 D52 2.98759 0.00015 0.00000 0.00855 0.00855 2.99614 D53 0.08830 0.00025 0.00000 0.00985 0.00985 0.09815 D54 -0.59937 -0.00025 0.00000 0.00069 0.00070 -0.59868 D55 2.78453 -0.00015 0.00000 0.00199 0.00199 2.78652 D56 -1.21954 -0.00022 0.00000 -0.00333 -0.00334 -1.22288 D57 0.96192 -0.00025 0.00000 -0.00342 -0.00344 0.95848 D58 2.95969 -0.00023 0.00000 -0.00477 -0.00478 2.95491 D59 0.56791 0.00029 0.00000 -0.00083 -0.00083 0.56708 D60 2.74937 0.00025 0.00000 -0.00092 -0.00093 2.74844 D61 -1.53604 0.00027 0.00000 -0.00227 -0.00227 -1.53831 D62 -3.00375 -0.00011 0.00000 -0.00816 -0.00816 -3.01191 D63 -0.82230 -0.00014 0.00000 -0.00825 -0.00826 -0.83055 D64 1.17548 -0.00012 0.00000 -0.00959 -0.00959 1.16588 D65 -1.14007 0.00022 0.00000 0.00118 0.00119 -1.13889 D66 1.75933 0.00012 0.00000 -0.00035 -0.00034 1.75898 D67 -2.98743 -0.00015 0.00000 -0.00885 -0.00884 -2.99627 D68 -0.08803 -0.00025 0.00000 -0.01037 -0.01037 -0.09840 D69 0.59907 0.00025 0.00000 -0.00015 -0.00015 0.59892 D70 -2.78472 0.00015 0.00000 -0.00167 -0.00168 -2.78640 D71 -2.95929 0.00023 0.00000 0.00439 0.00440 -2.95489 D72 -0.96153 0.00025 0.00000 0.00306 0.00308 -0.95845 D73 1.21988 0.00022 0.00000 0.00302 0.00303 1.22291 D74 1.53689 -0.00027 0.00000 0.00124 0.00124 1.53813 D75 -2.74854 -0.00025 0.00000 -0.00009 -0.00008 -2.74862 D76 -0.56713 -0.00029 0.00000 -0.00013 -0.00013 -0.56726 D77 -1.17507 0.00012 0.00000 0.00936 0.00936 -1.16570 D78 0.82270 0.00014 0.00000 0.00803 0.00804 0.83074 D79 3.00410 0.00011 0.00000 0.00799 0.00799 3.01209 D80 0.00005 0.00000 0.00000 -0.00019 -0.00019 -0.00014 D81 2.90053 -0.00009 0.00000 -0.00138 -0.00138 2.89915 D82 -2.90054 0.00009 0.00000 0.00122 0.00122 -2.89931 D83 -0.00006 0.00000 0.00000 0.00003 0.00003 -0.00002 D84 1.77501 0.00015 0.00000 0.00439 0.00435 1.77937 D85 -2.48831 0.00013 0.00000 0.00396 0.00394 -2.48437 D86 -0.41782 0.00011 0.00000 0.00551 0.00549 -0.41233 D87 -0.00047 0.00000 0.00000 0.00055 0.00055 0.00008 D88 -2.16412 0.00000 0.00000 0.00476 0.00479 -2.15933 D89 2.08685 0.00000 0.00000 0.00294 0.00296 2.08980 D90 -2.08791 0.00000 0.00000 -0.00171 -0.00172 -2.08964 D91 2.03163 0.00000 0.00000 0.00251 0.00252 2.03415 D92 -0.00060 0.00000 0.00000 0.00069 0.00069 0.00009 D93 2.16305 0.00000 0.00000 -0.00356 -0.00358 2.15946 D94 -0.00060 0.00000 0.00000 0.00066 0.00066 0.00006 D95 -2.03282 0.00000 0.00000 -0.00116 -0.00117 -2.03399 D96 -1.77415 -0.00015 0.00000 -0.00532 -0.00529 -1.77944 D97 0.41877 -0.00011 0.00000 -0.00654 -0.00652 0.41226 D98 2.48925 -0.00013 0.00000 -0.00499 -0.00497 2.48428 Item Value Threshold Converged? Maximum Force 0.001013 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043404 0.001800 NO RMS Displacement 0.008550 0.001200 NO Predicted change in Energy=-1.118343D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.426984 -0.000849 0.338896 2 6 0 0.740072 0.694910 -1.000475 3 6 0 0.739655 -0.693921 -1.001420 4 1 0 2.256846 -0.001566 1.424369 5 1 0 0.460852 1.346426 -1.811687 6 1 0 0.460394 -1.344051 -1.813745 7 1 0 3.504559 -0.000929 0.127605 8 8 0 1.821005 1.147757 -0.247593 9 8 0 1.820480 -1.148328 -0.249224 10 6 0 -1.176384 1.365112 0.117610 11 6 0 -1.176918 -1.364752 0.115479 12 6 0 -2.119270 -0.703057 -0.656536 13 6 0 -2.118914 0.704995 -0.655487 14 1 0 -1.074104 2.445311 0.023895 15 1 0 -1.075266 -2.444880 0.020246 16 1 0 -2.684988 -1.242513 -1.413750 17 1 0 -2.684344 1.245860 -1.411913 18 6 0 -0.726517 -0.780137 1.438591 19 1 0 -1.413542 -1.143237 2.215619 20 1 0 0.256797 -1.185954 1.700388 21 6 0 -0.726158 0.778287 1.439780 22 1 0 0.257365 1.183254 1.702138 23 1 0 -1.412948 1.140512 2.217429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263552 0.000000 3 C 2.263598 1.388832 0.000000 4 H 1.098726 2.943731 2.943753 0.000000 5 H 3.210270 1.077266 2.212980 3.938875 0.000000 6 H 3.210223 2.212914 1.077277 3.938895 2.690477 7 H 1.098094 3.065802 3.065881 1.799552 3.852320 8 O 1.424948 1.392953 2.264808 2.075177 2.082276 9 O 1.424935 2.264771 1.393007 2.075185 3.242480 10 C 3.859933 2.317777 3.027053 3.919502 2.530431 11 C 3.859826 3.026948 2.317483 3.919465 3.707661 12 C 4.706634 3.201319 2.879666 4.896187 3.491674 13 C 4.706613 2.879743 3.201258 4.896152 2.898867 14 H 4.282585 2.721116 3.767727 4.363915 2.633059 15 H 4.282590 3.767705 2.720954 4.363979 4.482146 16 H 5.544886 3.956696 3.492728 5.832375 4.093564 17 H 5.544844 3.492772 3.956643 5.832318 3.172096 18 C 3.429458 3.205572 2.847937 3.083314 4.061579 19 H 4.424565 4.284869 3.897112 3.924441 5.092246 20 H 2.822736 3.326539 2.788371 2.340759 4.334657 21 C 3.429475 2.848092 3.205536 3.083296 3.507679 22 H 2.822724 2.788477 3.326502 2.340700 3.523492 23 H 4.424553 3.897302 4.284838 3.924369 4.448292 6 7 8 9 10 6 H 0.000000 7 H 3.852240 0.000000 8 O 3.242407 2.072344 0.000000 9 O 2.082274 2.072352 2.296086 0.000000 10 C 3.707929 4.876207 3.027368 3.928504 0.000000 11 C 2.530440 4.876103 3.928367 3.027250 2.729865 12 C 2.899081 5.721478 4.372472 3.985699 2.401178 13 C 3.491845 5.721452 3.985646 4.372492 1.386288 14 H 4.482284 5.192205 3.184180 4.622494 1.089070 15 H 2.633173 5.192226 4.622463 3.184180 3.812576 16 H 3.172340 6.498291 5.232331 4.654486 3.379446 17 H 4.093713 6.498240 4.654400 5.232344 2.151187 18 C 3.507770 4.497538 3.612459 3.077577 2.559192 19 H 4.448342 5.463734 4.666729 4.066249 3.278674 20 H 3.523575 3.798142 3.418710 2.499502 3.326730 21 C 4.061730 4.497548 3.077624 3.612471 1.514992 22 H 4.334735 3.798119 2.499535 3.418687 2.144631 23 H 5.092429 5.463710 4.066305 4.666715 2.125005 11 12 13 14 15 11 C 0.000000 12 C 1.386317 0.000000 13 C 2.401166 1.408053 0.000000 14 H 3.812550 3.386382 2.140535 0.000000 15 H 1.089072 2.140543 3.386373 4.890192 0.000000 16 H 2.151223 1.088312 2.165222 4.273384 2.468448 17 H 3.379432 2.165221 1.088314 2.468421 4.273380 18 C 1.515012 2.516994 2.920539 3.539165 2.214655 19 H 2.125006 2.990165 3.486655 4.218595 2.574562 20 H 2.144632 3.381416 3.843155 4.215211 2.486396 21 C 2.559214 2.920563 2.517000 2.214670 3.539175 22 H 3.326709 3.843164 3.381395 2.486382 4.215213 23 H 3.278758 3.486734 2.990269 2.574666 4.218611 16 17 18 19 20 16 H 0.000000 17 H 2.488374 0.000000 18 C 3.490738 4.007883 0.000000 19 H 3.846915 4.525673 1.098917 0.000000 20 H 4.284292 4.924475 1.095505 1.748520 0.000000 21 C 4.007903 3.490741 1.558425 2.183273 2.211868 22 H 4.924484 4.284261 2.211874 2.910010 2.369208 23 H 4.525743 3.847034 2.183270 2.283750 2.909953 21 22 23 21 C 0.000000 22 H 1.095512 0.000000 23 H 1.098920 1.748514 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 2.400339 0.000064 0.420159 2 6 0 0.758206 0.694336 -0.974492 3 6 0 0.758134 -0.694496 -0.974339 4 1 0 2.194614 0.000164 1.499454 5 1 0 0.505654 1.345138 -1.794965 6 1 0 0.505872 -1.345339 -1.794884 7 1 0 3.484276 0.000088 0.244401 8 8 0 1.813705 1.148053 -0.186850 9 8 0 1.813754 -1.148034 -0.186661 10 6 0 -1.194117 1.364940 0.079459 11 6 0 -1.193964 -1.364925 0.079497 12 6 0 -2.110580 -0.704079 -0.723605 13 6 0 -2.110577 0.703973 -0.723671 14 1 0 -1.089056 2.445090 -0.011707 15 1 0 -1.088992 -2.445101 -0.011480 16 1 0 -2.650982 -1.244277 -1.498573 17 1 0 -2.650961 1.244096 -1.498707 18 6 0 -0.787428 -0.779147 1.416230 19 1 0 -1.499540 -1.141805 2.170547 20 1 0 0.186842 -1.184509 1.710531 21 6 0 -0.787460 0.779277 1.416183 22 1 0 0.186816 1.184700 1.710402 23 1 0 -1.499523 1.141945 2.170547 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093619 1.0139431 0.9497320 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 650.6372000052 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\Labs\TS Comp\Gaussian Files\Exercise 2 (cyclohexadiene-oxozole)\Exo TS\unfrozen-TS-B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000239 0.002112 -0.000051 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488665598 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 0.000090488 -0.000000517 -0.000598316 2 6 0.000268438 -0.000242316 0.000057220 3 6 0.000295647 0.000242765 0.000047077 4 1 -0.000194936 -0.000000076 -0.000111635 5 1 -0.000047845 0.000005999 0.000042741 6 1 -0.000054965 -0.000006760 0.000049100 7 1 -0.000070376 -0.000001322 -0.000028722 8 8 0.000167286 -0.000156770 0.000209742 9 8 0.000158869 0.000156834 0.000210854 10 6 -0.000343552 -0.000042307 -0.000029285 11 6 -0.000359721 0.000049965 -0.000022536 12 6 0.000048492 -0.000065310 0.000007092 13 6 0.000031905 0.000061888 0.000006431 14 1 0.000031513 -0.000005559 0.000013459 15 1 0.000037329 0.000006514 0.000008958 16 1 -0.000015313 -0.000007555 0.000024116 17 1 -0.000016198 0.000006884 0.000024979 18 6 -0.000000392 0.000013411 0.000013044 19 1 -0.000023778 0.000003181 -0.000047852 20 1 0.000011362 0.000088701 0.000078184 21 6 0.000000765 -0.000015101 0.000018754 22 1 0.000008406 -0.000089526 0.000075173 23 1 -0.000023425 -0.000003021 -0.000048580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598316 RMS 0.000132382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000321927 RMS 0.000061693 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04201 0.00052 0.00118 0.00208 0.00369 Eigenvalues --- 0.00704 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01823 0.01977 0.02289 0.02364 0.02508 Eigenvalues --- 0.02904 0.03107 0.03306 0.03318 0.03725 Eigenvalues --- 0.04102 0.04284 0.04726 0.05029 0.05274 Eigenvalues --- 0.05284 0.05447 0.05484 0.06209 0.06462 Eigenvalues --- 0.08226 0.08326 0.08867 0.09324 0.11185 Eigenvalues --- 0.11770 0.12150 0.12713 0.15476 0.16217 Eigenvalues --- 0.16905 0.18875 0.22982 0.23902 0.25513 Eigenvalues --- 0.26024 0.27568 0.28222 0.29808 0.30385 Eigenvalues --- 0.30982 0.32065 0.33282 0.33971 0.35160 Eigenvalues --- 0.35182 0.36040 0.36144 0.38800 0.38923 Eigenvalues --- 0.40702 0.40968 0.43200 Eigenvectors required to have negative eigenvalues: R8 R11 D14 D16 D23 1 -0.56374 -0.56286 -0.17308 0.17301 0.14709 D35 R5 D15 D19 D54 1 -0.14700 0.13291 -0.11400 0.11388 -0.10528 RFO step: Lambda0=2.366220931D-06 Lambda=-7.92414387D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00185773 RMS(Int)= 0.00000311 Iteration 2 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07629 0.00007 0.00000 -0.00014 -0.00014 2.07615 R2 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R3 2.69276 -0.00032 0.00000 -0.00116 -0.00116 2.69160 R4 2.69274 -0.00032 0.00000 -0.00108 -0.00108 2.69166 R5 2.62451 -0.00015 0.00000 0.00068 0.00068 2.62519 R6 2.03574 -0.00002 0.00000 0.00006 0.00006 2.03579 R7 2.63230 -0.00001 0.00000 -0.00002 -0.00002 2.63228 R8 4.37996 0.00024 0.00000 -0.00357 -0.00357 4.37639 R9 2.03576 -0.00002 0.00000 -0.00001 -0.00001 2.03575 R10 2.63240 -0.00001 0.00000 -0.00031 -0.00031 2.63209 R11 4.37941 0.00023 0.00000 -0.00117 -0.00117 4.37824 R12 4.42339 0.00003 0.00000 0.01158 0.01158 4.43497 R13 4.42328 0.00003 0.00000 0.01163 0.01163 4.43491 R14 2.61971 -0.00006 0.00000 0.00051 0.00051 2.62021 R15 2.05804 0.00000 0.00000 0.00002 0.00002 2.05806 R16 2.86292 -0.00003 0.00000 0.00033 0.00033 2.86325 R17 2.61976 -0.00007 0.00000 0.00034 0.00034 2.62010 R18 2.05805 0.00000 0.00000 0.00001 0.00001 2.05805 R19 2.86296 -0.00004 0.00000 0.00021 0.00021 2.86317 R20 2.66083 0.00001 0.00000 -0.00050 -0.00050 2.66034 R21 2.05661 0.00000 0.00000 -0.00001 -0.00001 2.05660 R22 2.05662 -0.00001 0.00000 -0.00003 -0.00003 2.05659 R23 2.07665 -0.00002 0.00000 -0.00006 -0.00006 2.07659 R24 2.07021 0.00002 0.00000 0.00005 0.00005 2.07025 R25 2.94500 -0.00014 0.00000 -0.00043 -0.00043 2.94456 R26 2.07022 0.00002 0.00000 0.00001 0.00001 2.07023 R27 2.07666 -0.00002 0.00000 -0.00009 -0.00009 2.07657 A1 1.91990 0.00011 0.00000 0.00079 0.00079 1.92069 A2 1.91909 -0.00013 0.00000 -0.00107 -0.00107 1.91802 A3 1.91912 -0.00013 0.00000 -0.00116 -0.00116 1.91796 A4 1.91578 -0.00001 0.00000 0.00041 0.00041 1.91619 A5 1.91581 -0.00001 0.00000 0.00034 0.00034 1.91615 A6 1.87364 0.00017 0.00000 0.00068 0.00067 1.87431 A7 2.21955 0.00003 0.00000 -0.00123 -0.00123 2.21832 A8 1.90255 -0.00002 0.00000 -0.00040 -0.00041 1.90214 A9 1.86423 -0.00001 0.00000 0.00023 0.00023 1.86446 A10 1.99492 -0.00001 0.00000 -0.00029 -0.00029 1.99463 A11 1.54486 -0.00007 0.00000 0.00011 0.00011 1.54497 A12 1.86179 0.00011 0.00000 0.00308 0.00308 1.86487 A13 2.21941 0.00003 0.00000 -0.00079 -0.00079 2.21862 A14 1.90245 -0.00002 0.00000 -0.00011 -0.00011 1.90233 A15 1.86438 -0.00002 0.00000 -0.00033 -0.00033 1.86405 A16 1.99483 -0.00001 0.00000 -0.00001 -0.00001 1.99482 A17 1.54513 -0.00007 0.00000 -0.00075 -0.00075 1.54439 A18 1.86189 0.00011 0.00000 0.00289 0.00289 1.86479 A19 1.82259 0.00011 0.00000 0.00109 0.00108 1.82367 A20 1.82263 0.00011 0.00000 0.00111 0.00111 1.82374 A21 1.06128 -0.00005 0.00000 -0.00401 -0.00400 1.05727 A22 1.86545 -0.00006 0.00000 0.00001 0.00002 1.86547 A23 1.86547 -0.00006 0.00000 -0.00004 -0.00004 1.86543 A24 1.72689 0.00007 0.00000 0.00071 0.00071 1.72760 A25 1.73923 -0.00002 0.00000 0.00052 0.00051 1.73974 A26 1.63411 -0.00006 0.00000 0.00108 0.00108 1.63519 A27 2.08078 -0.00001 0.00000 -0.00010 -0.00010 2.08068 A28 2.09937 0.00002 0.00000 -0.00044 -0.00045 2.09892 A29 2.01682 -0.00001 0.00000 -0.00047 -0.00047 2.01635 A30 1.72704 0.00007 0.00000 0.00020 0.00020 1.72724 A31 1.73935 -0.00002 0.00000 0.00041 0.00041 1.73975 A32 1.63418 -0.00006 0.00000 0.00061 0.00061 1.63479 A33 2.08075 -0.00001 0.00000 0.00000 0.00000 2.08075 A34 2.09931 0.00002 0.00000 -0.00020 -0.00020 2.09910 A35 2.01677 -0.00001 0.00000 -0.00034 -0.00034 2.01643 A36 2.06771 -0.00002 0.00000 -0.00013 -0.00013 2.06758 A37 2.09927 0.00000 0.00000 0.00005 0.00005 2.09932 A38 2.09016 0.00002 0.00000 0.00028 0.00028 2.09044 A39 2.06776 -0.00002 0.00000 -0.00031 -0.00031 2.06745 A40 2.09925 0.00001 0.00000 0.00013 0.00013 2.09937 A41 2.09016 0.00002 0.00000 0.00031 0.00031 2.09046 A42 1.87985 -0.00001 0.00000 -0.00017 -0.00017 1.87968 A43 1.90986 0.00000 0.00000 0.00062 0.00062 1.91048 A44 1.96776 0.00000 0.00000 -0.00018 -0.00018 1.96758 A45 1.84397 0.00003 0.00000 0.00033 0.00034 1.84430 A46 1.90712 -0.00001 0.00000 0.00025 0.00025 1.90738 A47 1.94986 -0.00001 0.00000 -0.00081 -0.00081 1.94904 A48 2.15475 0.00002 0.00000 0.00110 0.00109 2.15584 A49 1.96775 0.00000 0.00000 -0.00016 -0.00015 1.96760 A50 1.90988 0.00000 0.00000 0.00060 0.00060 1.91048 A51 1.87987 -0.00001 0.00000 -0.00024 -0.00024 1.87963 A52 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94903 A53 1.90712 -0.00001 0.00000 0.00028 0.00028 1.90739 A54 1.84394 0.00003 0.00000 0.00040 0.00040 1.84434 A55 2.15480 0.00002 0.00000 0.00099 0.00098 2.15578 D1 -2.59174 -0.00001 0.00000 -0.00188 -0.00188 -2.59362 D2 2.59173 0.00001 0.00000 0.00196 0.00195 2.59369 D3 1.57958 0.00002 0.00000 -0.00221 -0.00221 1.57737 D4 0.47987 0.00003 0.00000 0.00162 0.00162 0.48149 D5 -0.47983 -0.00003 0.00000 -0.00170 -0.00170 -0.48153 D6 -1.57954 -0.00001 0.00000 0.00214 0.00214 -1.57740 D7 -1.92798 0.00007 0.00000 0.00105 0.00105 -1.92693 D8 2.24087 0.00002 0.00000 0.00049 0.00049 2.24136 D9 0.15937 -0.00006 0.00000 -0.00055 -0.00055 0.15882 D10 1.92789 -0.00007 0.00000 -0.00077 -0.00077 1.92712 D11 -2.24092 -0.00002 0.00000 -0.00032 -0.00032 -2.24124 D12 -0.15944 0.00006 0.00000 0.00076 0.00076 -0.15867 D13 0.00047 0.00000 0.00000 -0.00143 -0.00143 -0.00096 D14 2.51048 -0.00001 0.00000 -0.00294 -0.00294 2.50753 D15 -1.76712 0.00010 0.00000 0.00021 0.00021 -1.76691 D16 -2.51012 0.00001 0.00000 0.00187 0.00187 -2.50825 D17 -0.00012 0.00000 0.00000 0.00036 0.00035 0.00024 D18 2.00548 0.00011 0.00000 0.00350 0.00350 2.00898 D19 1.76763 -0.00010 0.00000 -0.00165 -0.00165 1.76598 D20 -2.00555 -0.00011 0.00000 -0.00316 -0.00316 -2.00871 D21 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D22 -0.09952 0.00005 0.00000 0.00018 0.00018 -0.09934 D23 -2.69917 0.00005 0.00000 0.00338 0.00338 -2.69579 D24 1.90749 0.00008 0.00000 0.00185 0.00186 1.90935 D25 -0.98636 0.00000 0.00000 -0.00006 -0.00006 -0.98642 D26 -3.11343 -0.00001 0.00000 -0.00032 -0.00032 -3.11375 D27 1.13306 0.00002 0.00000 -0.00016 -0.00016 1.13290 D28 1.25771 0.00000 0.00000 -0.00128 -0.00128 1.25642 D29 -0.86936 -0.00001 0.00000 -0.00154 -0.00154 -0.87090 D30 -2.90606 0.00002 0.00000 -0.00138 -0.00138 -2.90744 D31 -3.01907 -0.00002 0.00000 -0.00121 -0.00121 -3.02029 D32 1.13704 -0.00003 0.00000 -0.00147 -0.00147 1.13557 D33 -0.89966 0.00000 0.00000 -0.00130 -0.00131 -0.90096 D34 0.09970 -0.00005 0.00000 -0.00075 -0.00075 0.09896 D35 2.69883 -0.00004 0.00000 -0.00235 -0.00235 2.69648 D36 -1.90750 -0.00008 0.00000 -0.00181 -0.00181 -1.90931 D37 0.98628 0.00000 0.00000 0.00005 0.00005 0.98633 D38 3.11339 0.00001 0.00000 0.00023 0.00023 3.11362 D39 -1.13311 -0.00002 0.00000 0.00008 0.00008 -1.13303 D40 -1.25777 0.00000 0.00000 0.00123 0.00123 -1.25654 D41 0.86934 0.00001 0.00000 0.00142 0.00142 0.87076 D42 2.90602 -0.00002 0.00000 0.00127 0.00127 2.90729 D43 3.01901 0.00002 0.00000 0.00116 0.00116 3.02017 D44 -1.13706 0.00003 0.00000 0.00134 0.00135 -1.13572 D45 0.89962 0.00000 0.00000 0.00120 0.00120 0.90081 D46 -1.27608 -0.00002 0.00000 0.00492 0.00493 -1.27115 D47 0.44630 0.00004 0.00000 0.00494 0.00494 0.45124 D48 1.27603 0.00002 0.00000 -0.00528 -0.00528 1.27075 D49 -0.44627 -0.00004 0.00000 -0.00525 -0.00525 -0.45152 D50 1.13897 -0.00002 0.00000 -0.00014 -0.00014 1.13884 D51 -1.75902 -0.00003 0.00000 -0.00073 -0.00073 -1.75975 D52 2.99614 0.00000 0.00000 0.00089 0.00089 2.99703 D53 0.09815 -0.00001 0.00000 0.00029 0.00029 0.09844 D54 -0.59868 0.00001 0.00000 -0.00174 -0.00174 -0.60041 D55 2.78652 0.00000 0.00000 -0.00233 -0.00233 2.78419 D56 -1.22288 -0.00005 0.00000 0.00035 0.00035 -1.22253 D57 0.95848 -0.00006 0.00000 -0.00038 -0.00038 0.95810 D58 2.95491 -0.00003 0.00000 0.00027 0.00027 2.95517 D59 0.56708 0.00000 0.00000 0.00175 0.00175 0.56883 D60 2.74844 -0.00001 0.00000 0.00103 0.00102 2.74946 D61 -1.53831 0.00002 0.00000 0.00167 0.00167 -1.53664 D62 -3.01191 0.00001 0.00000 -0.00069 -0.00069 -3.01260 D63 -0.83055 -0.00001 0.00000 -0.00142 -0.00142 -0.83197 D64 1.16588 0.00002 0.00000 -0.00077 -0.00077 1.16511 D65 -1.13889 0.00002 0.00000 0.00016 0.00016 -1.13872 D66 1.75898 0.00003 0.00000 0.00112 0.00112 1.76010 D67 -2.99627 0.00000 0.00000 -0.00045 -0.00045 -2.99672 D68 -0.09840 0.00001 0.00000 0.00051 0.00051 -0.09790 D69 0.59892 -0.00001 0.00000 0.00096 0.00096 0.59988 D70 -2.78640 0.00000 0.00000 0.00192 0.00192 -2.78448 D71 -2.95489 0.00003 0.00000 -0.00017 -0.00017 -2.95505 D72 -0.95845 0.00006 0.00000 0.00045 0.00046 -0.95799 D73 1.22291 0.00005 0.00000 -0.00026 -0.00026 1.22265 D74 1.53813 -0.00002 0.00000 -0.00073 -0.00073 1.53740 D75 -2.74862 0.00001 0.00000 -0.00011 -0.00011 -2.74872 D76 -0.56726 0.00000 0.00000 -0.00083 -0.00083 -0.56809 D77 -1.16570 -0.00003 0.00000 0.00054 0.00054 -1.16516 D78 0.83074 0.00000 0.00000 0.00116 0.00117 0.83190 D79 3.01209 -0.00001 0.00000 0.00045 0.00045 3.01254 D80 -0.00014 0.00000 0.00000 0.00037 0.00038 0.00023 D81 2.89915 0.00001 0.00000 0.00094 0.00094 2.90009 D82 -2.89931 -0.00001 0.00000 -0.00054 -0.00054 -2.89986 D83 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D84 1.77937 -0.00005 0.00000 -0.00503 -0.00503 1.77433 D85 -2.48437 -0.00004 0.00000 -0.00475 -0.00475 -2.48912 D86 -0.41233 -0.00004 0.00000 -0.00468 -0.00468 -0.41701 D87 0.00008 0.00000 0.00000 -0.00048 -0.00048 -0.00040 D88 -2.15933 0.00001 0.00000 -0.00052 -0.00052 -2.15985 D89 2.08980 -0.00001 0.00000 -0.00069 -0.00069 2.08911 D90 -2.08964 0.00001 0.00000 -0.00032 -0.00032 -2.08996 D91 2.03415 0.00002 0.00000 -0.00037 -0.00037 2.03378 D92 0.00009 0.00000 0.00000 -0.00054 -0.00054 -0.00045 D93 2.15946 -0.00001 0.00000 -0.00041 -0.00041 2.15905 D94 0.00006 0.00000 0.00000 -0.00045 -0.00045 -0.00039 D95 -2.03399 -0.00002 0.00000 -0.00063 -0.00063 -2.03462 D96 -1.77944 0.00005 0.00000 0.00572 0.00572 -1.77372 D97 0.41226 0.00004 0.00000 0.00538 0.00538 0.41763 D98 2.48428 0.00004 0.00000 0.00551 0.00551 2.48978 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009763 0.001800 NO RMS Displacement 0.001857 0.001200 NO Predicted change in Energy=-2.778881D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.430294 -0.000711 0.335969 2 6 0 0.740009 0.695221 -0.998218 3 6 0 0.739956 -0.693969 -0.999398 4 1 0 2.261585 -0.001564 1.421589 5 1 0 0.460882 1.345761 -1.810283 6 1 0 0.460069 -1.343348 -1.812101 7 1 0 3.507336 -0.000763 0.122438 8 8 0 1.822949 1.147687 -0.248019 9 8 0 1.822533 -1.148013 -0.249813 10 6 0 -1.175902 1.364704 0.117312 11 6 0 -1.177083 -1.364575 0.115549 12 6 0 -2.119079 -0.702919 -0.657258 13 6 0 -2.118618 0.704871 -0.656280 14 1 0 -1.073907 2.445000 0.024319 15 1 0 -1.075632 -2.444770 0.020835 16 1 0 -2.684956 -1.242631 -1.414159 17 1 0 -2.684129 1.246022 -1.412420 18 6 0 -0.728615 -0.780116 1.439514 19 1 0 -1.416858 -1.143427 2.215317 20 1 0 0.254620 -1.185114 1.702973 21 6 0 -0.728238 0.778079 1.440638 22 1 0 0.255083 1.182207 1.705066 23 1 0 -1.416645 1.140617 2.216645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263059 0.000000 3 C 2.262975 1.389190 0.000000 4 H 1.098651 2.942136 2.942101 0.000000 5 H 3.209045 1.077295 2.212672 3.937361 0.000000 6 H 3.209153 2.212812 1.077272 3.937334 2.689110 7 H 1.098006 3.065675 3.065525 1.799914 3.850899 8 O 1.424334 1.392941 2.264761 2.073830 2.082097 9 O 1.424365 2.264835 1.392842 2.073812 3.241615 10 C 3.862229 2.315886 3.025836 3.922262 2.528842 11 C 3.862885 3.026298 2.316864 3.922752 3.706438 12 C 4.709182 3.200849 2.879448 4.899359 3.490381 13 C 4.709034 2.879021 3.200926 4.899262 2.897634 14 H 4.284630 2.719853 3.767124 4.366183 2.632427 15 H 4.285353 3.767567 2.720760 4.366736 4.481294 16 H 5.547170 3.957103 3.493290 5.835237 4.093041 17 H 5.546938 3.492802 3.957083 5.835080 3.171646 18 C 3.435693 3.205621 2.848230 3.089945 4.061457 19 H 4.431515 4.284799 3.897211 3.932531 5.091898 20 H 2.829323 3.326815 2.789191 2.346887 4.334841 21 C 3.435568 2.847916 3.205666 3.089861 3.507813 22 H 2.829357 2.789275 3.327051 2.346854 3.525165 23 H 4.431536 3.896778 4.284807 3.932692 4.447847 6 7 8 9 10 6 H 0.000000 7 H 3.851079 0.000000 8 O 3.241767 2.072037 0.000000 9 O 2.082116 2.072031 2.295701 0.000000 10 C 3.705750 4.878242 3.028806 3.929266 0.000000 11 C 2.529141 4.878916 3.929865 3.029536 2.729279 12 C 2.897555 5.723417 4.373992 3.987534 2.400959 13 C 3.490093 5.723258 3.987319 4.373908 1.386556 14 H 4.480749 5.194148 3.185744 4.623230 1.089078 15 H 2.632710 5.194910 4.623830 3.186564 3.812014 16 H 3.171701 6.499835 5.233996 4.656406 3.379474 17 H 4.092746 6.499577 4.656098 5.233838 2.151491 18 C 3.507592 4.503927 3.615891 3.081806 2.559010 19 H 4.447800 5.471153 4.670501 4.070693 3.278781 20 H 3.524627 3.805383 3.421694 2.504616 3.326001 21 C 4.061137 4.503813 3.081675 3.615782 1.515164 22 H 4.334849 3.805428 2.504783 3.421750 2.145224 23 H 5.091457 5.471201 4.070576 4.670494 2.124940 11 12 13 14 15 11 C 0.000000 12 C 1.386498 0.000000 13 C 2.401003 1.407790 0.000000 14 H 3.812064 3.386196 2.140721 0.000000 15 H 1.089075 2.140710 3.386228 4.889772 0.000000 16 H 2.151408 1.088304 2.165153 4.273561 2.468657 17 H 3.379511 2.165161 1.088299 2.468720 4.273573 18 C 1.515124 2.517102 2.920556 3.538839 2.214531 19 H 2.124953 2.989791 3.486366 4.218400 2.574040 20 H 2.145203 3.381960 3.843225 4.214333 2.487145 21 C 2.558962 2.920438 2.517058 2.214515 3.538824 22 H 3.326223 3.843295 3.382050 2.487122 4.214546 23 H 3.278411 3.485879 2.989371 2.573943 4.218160 16 17 18 19 20 16 H 0.000000 17 H 2.488655 0.000000 18 C 3.490651 4.007842 0.000000 19 H 3.845909 4.525032 1.098883 0.000000 20 H 4.284966 4.924667 1.095530 1.748735 0.000000 21 C 4.007728 3.490619 1.558195 2.183234 2.211098 22 H 4.924757 4.285062 2.211083 2.909349 2.367322 23 H 4.524514 3.845482 2.183239 2.284044 2.909641 21 22 23 21 C 0.000000 22 H 1.095518 0.000000 23 H 1.098875 1.748747 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 2.403121 -0.000277 0.418887 2 6 0 0.758428 0.694933 -0.971475 3 6 0 0.758562 -0.694257 -0.972111 4 1 0 2.198122 -0.000727 1.498242 5 1 0 0.506606 1.345124 -1.792695 6 1 0 0.506140 -1.343986 -1.793482 7 1 0 3.486715 -0.000284 0.241573 8 8 0 1.815568 1.147821 -0.185580 9 8 0 1.815457 -1.147880 -0.186485 10 6 0 -1.193865 1.364621 0.078952 11 6 0 -1.194697 -1.364658 0.078223 12 6 0 -2.110333 -0.703415 -0.725981 13 6 0 -2.110054 0.704375 -0.725542 14 1 0 -1.088926 2.444894 -0.010996 15 1 0 -1.090013 -2.444877 -0.012613 16 1 0 -2.650466 -1.243490 -1.501211 17 1 0 -2.649962 1.245164 -1.500423 18 6 0 -0.790916 -0.779629 1.416245 19 1 0 -1.504735 -1.142721 2.168688 20 1 0 0.182980 -1.184408 1.712669 21 6 0 -0.790742 0.778565 1.416768 22 1 0 0.183120 1.182913 1.713846 23 1 0 -1.504810 1.141323 2.169124 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100627 1.0129569 0.9488539 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 650.5602202495 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\Labs\TS Comp\Gaussian Files\Exercise 2 (cyclohexadiene-oxozole)\Exo TS\unfrozen-TS-B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000210 0.000345 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) = -500.488668677 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000095512 0.000001701 -0.000003484 2 6 0.000075218 -0.000132363 -0.000041716 3 6 0.000032964 0.000128674 -0.000027206 4 1 -0.000016589 0.000000260 0.000010575 5 1 -0.000028207 0.000017509 0.000036025 6 1 -0.000018416 -0.000017940 0.000027319 7 1 -0.000003199 0.000001531 -0.000014760 8 8 -0.000015619 0.000070448 -0.000017972 9 8 -0.000008785 -0.000069048 -0.000022052 10 6 -0.000118653 -0.000013309 0.000026301 11 6 -0.000088635 0.000007205 0.000020019 12 6 0.000021799 -0.000051008 0.000000786 13 6 0.000044467 0.000054101 0.000008590 14 1 0.000032137 -0.000006499 -0.000016143 15 1 0.000024175 0.000005076 -0.000011997 16 1 -0.000005284 -0.000004002 0.000008596 17 1 -0.000004525 0.000004815 0.000007598 18 6 0.000005692 -0.000001378 -0.000030308 19 1 -0.000011394 -0.000000015 -0.000006553 20 1 -0.000005575 0.000010598 0.000044786 21 6 0.000006898 0.000003098 -0.000040586 22 1 -0.000001361 -0.000010142 0.000048338 23 1 -0.000012619 0.000000687 -0.000006154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132363 RMS 0.000039739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049722 RMS 0.000012949 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04019 0.00056 0.00104 0.00209 0.00371 Eigenvalues --- 0.00463 0.01368 0.01438 0.01478 0.01492 Eigenvalues --- 0.01811 0.01977 0.02289 0.02358 0.02508 Eigenvalues --- 0.02905 0.03107 0.03310 0.03319 0.03725 Eigenvalues --- 0.04103 0.04284 0.04725 0.05001 0.05274 Eigenvalues --- 0.05287 0.05447 0.05477 0.06161 0.06462 Eigenvalues --- 0.08225 0.08322 0.08875 0.09331 0.11185 Eigenvalues --- 0.11771 0.12150 0.12713 0.15476 0.16190 Eigenvalues --- 0.16905 0.18892 0.23025 0.23902 0.25514 Eigenvalues --- 0.26022 0.27565 0.28222 0.29801 0.30385 Eigenvalues --- 0.30981 0.32063 0.33287 0.33982 0.35160 Eigenvalues --- 0.35183 0.36040 0.36144 0.38800 0.38923 Eigenvalues --- 0.40703 0.40975 0.43194 Eigenvectors required to have negative eigenvalues: R11 R8 D16 D14 D35 1 -0.57018 -0.56296 0.17111 -0.16754 -0.14775 D23 R5 D19 D15 D69 1 0.14442 0.13200 0.12022 -0.11545 0.10586 RFO step: Lambda0=2.249919498D-07 Lambda=-1.14733315D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00143822 RMS(Int)= 0.00000241 Iteration 2 RMS(Cart)= 0.00000218 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07615 0.00005 0.00000 -0.00001 -0.00001 2.07614 R2 2.07493 0.00000 0.00000 0.00001 0.00001 2.07494 R3 2.69160 0.00003 0.00000 0.00050 0.00050 2.69210 R4 2.69166 0.00004 0.00000 0.00018 0.00017 2.69183 R5 2.62519 -0.00005 0.00000 0.00004 0.00004 2.62523 R6 2.03579 -0.00001 0.00000 -0.00014 -0.00014 2.03565 R7 2.63228 0.00002 0.00000 -0.00046 -0.00045 2.63182 R8 4.37639 0.00005 0.00000 0.00312 0.00312 4.37951 R9 2.03575 -0.00001 0.00000 0.00009 0.00009 2.03584 R10 2.63209 0.00002 0.00000 0.00055 0.00055 2.63264 R11 4.37824 0.00004 0.00000 -0.00627 -0.00628 4.37196 R12 4.43497 0.00002 0.00000 0.00996 0.00997 4.44494 R13 4.43491 0.00001 0.00000 0.00974 0.00974 4.44465 R14 2.62021 -0.00005 0.00000 -0.00012 -0.00012 2.62009 R15 2.05806 0.00000 0.00000 -0.00003 -0.00003 2.05803 R16 2.86325 -0.00001 0.00000 -0.00027 -0.00027 2.86298 R17 2.62010 -0.00003 0.00000 0.00046 0.00046 2.62056 R18 2.05805 0.00000 0.00000 0.00000 0.00000 2.05806 R19 2.86317 -0.00001 0.00000 0.00015 0.00015 2.86332 R20 2.66034 0.00003 0.00000 -0.00006 -0.00006 2.66028 R21 2.05660 0.00000 0.00000 -0.00003 -0.00003 2.05656 R22 2.05659 0.00000 0.00000 0.00002 0.00002 2.05661 R23 2.07659 0.00000 0.00000 -0.00001 -0.00001 2.07657 R24 2.07025 0.00002 0.00000 -0.00003 -0.00003 2.07022 R25 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R26 2.07023 0.00002 0.00000 0.00008 0.00008 2.07031 R27 2.07657 0.00000 0.00000 0.00006 0.00006 2.07664 A1 1.92069 0.00002 0.00000 0.00020 0.00020 1.92088 A2 1.91802 -0.00001 0.00000 -0.00026 -0.00026 1.91777 A3 1.91796 -0.00001 0.00000 0.00006 0.00006 1.91802 A4 1.91619 0.00000 0.00000 -0.00014 -0.00014 1.91605 A5 1.91615 0.00000 0.00000 0.00011 0.00011 1.91625 A6 1.87431 0.00000 0.00000 0.00003 0.00002 1.87433 A7 2.21832 0.00001 0.00000 0.00075 0.00075 2.21907 A8 1.90214 0.00002 0.00000 0.00061 0.00061 1.90275 A9 1.86446 0.00000 0.00000 -0.00099 -0.00099 1.86347 A10 1.99463 -0.00002 0.00000 0.00032 0.00032 1.99496 A11 1.54497 -0.00002 0.00000 -0.00207 -0.00207 1.54290 A12 1.86487 0.00000 0.00000 0.00045 0.00045 1.86532 A13 2.21862 0.00001 0.00000 -0.00083 -0.00083 2.21779 A14 1.90233 0.00001 0.00000 -0.00040 -0.00040 1.90193 A15 1.86405 0.00000 0.00000 0.00111 0.00111 1.86516 A16 1.99482 -0.00002 0.00000 -0.00068 -0.00068 1.99414 A17 1.54439 -0.00002 0.00000 0.00104 0.00104 1.54542 A18 1.86479 0.00000 0.00000 0.00096 0.00096 1.86574 A19 1.82367 0.00001 0.00000 -0.00022 -0.00022 1.82345 A20 1.82374 0.00001 0.00000 -0.00070 -0.00070 1.82304 A21 1.05727 -0.00001 0.00000 -0.00277 -0.00277 1.05451 A22 1.86547 -0.00002 0.00000 -0.00006 -0.00007 1.86540 A23 1.86543 -0.00001 0.00000 0.00012 0.00012 1.86556 A24 1.72760 0.00000 0.00000 -0.00100 -0.00100 1.72660 A25 1.73974 -0.00001 0.00000 -0.00051 -0.00051 1.73924 A26 1.63519 0.00000 0.00000 -0.00012 -0.00012 1.63506 A27 2.08068 0.00000 0.00000 0.00032 0.00032 2.08100 A28 2.09892 0.00001 0.00000 0.00016 0.00016 2.09908 A29 2.01635 0.00000 0.00000 0.00025 0.00025 2.01660 A30 1.72724 0.00000 0.00000 0.00087 0.00087 1.72811 A31 1.73975 -0.00001 0.00000 -0.00043 -0.00043 1.73932 A32 1.63479 0.00000 0.00000 0.00195 0.00195 1.63674 A33 2.08075 0.00000 0.00000 -0.00003 -0.00003 2.08072 A34 2.09910 0.00000 0.00000 -0.00083 -0.00083 2.09827 A35 2.01643 0.00000 0.00000 -0.00020 -0.00020 2.01623 A36 2.06758 -0.00001 0.00000 -0.00046 -0.00046 2.06713 A37 2.09932 0.00000 0.00000 0.00020 0.00020 2.09951 A38 2.09044 0.00001 0.00000 0.00014 0.00014 2.09058 A39 2.06745 0.00000 0.00000 0.00024 0.00024 2.06769 A40 2.09937 0.00000 0.00000 -0.00011 -0.00011 2.09926 A41 2.09046 0.00000 0.00000 0.00003 0.00003 2.09049 A42 1.87968 -0.00001 0.00000 -0.00044 -0.00044 1.87924 A43 1.91048 0.00001 0.00000 0.00065 0.00065 1.91114 A44 1.96758 0.00000 0.00000 0.00000 0.00000 1.96758 A45 1.84430 0.00000 0.00000 0.00003 0.00003 1.84433 A46 1.90738 0.00000 0.00000 -0.00007 -0.00007 1.90731 A47 1.94904 -0.00001 0.00000 -0.00019 -0.00020 1.94885 A48 2.15584 0.00001 0.00000 -0.00010 -0.00010 2.15574 A49 1.96760 0.00000 0.00000 -0.00011 -0.00011 1.96748 A50 1.91048 0.00001 0.00000 0.00065 0.00065 1.91113 A51 1.87963 -0.00001 0.00000 -0.00009 -0.00009 1.87954 A52 1.94903 -0.00001 0.00000 -0.00013 -0.00013 1.94890 A53 1.90739 0.00000 0.00000 -0.00013 -0.00013 1.90726 A54 1.84434 0.00000 0.00000 -0.00019 -0.00019 1.84415 A55 2.15578 0.00001 0.00000 0.00045 0.00045 2.15623 D1 -2.59362 0.00000 0.00000 -0.00173 -0.00173 -2.59535 D2 2.59369 0.00000 0.00000 0.00131 0.00131 2.59499 D3 1.57737 -0.00001 0.00000 -0.00151 -0.00151 1.57586 D4 0.48149 -0.00001 0.00000 0.00152 0.00152 0.48301 D5 -0.48153 0.00001 0.00000 -0.00143 -0.00143 -0.48295 D6 -1.57740 0.00001 0.00000 0.00161 0.00161 -1.57580 D7 -1.92693 0.00002 0.00000 -0.00186 -0.00186 -1.92879 D8 2.24136 -0.00001 0.00000 -0.00185 -0.00185 2.23951 D9 0.15882 -0.00001 0.00000 -0.00192 -0.00192 0.15690 D10 1.92712 -0.00002 0.00000 0.00086 0.00086 1.92798 D11 -2.24124 0.00000 0.00000 0.00121 0.00121 -2.24003 D12 -0.15867 0.00000 0.00000 0.00112 0.00112 -0.15755 D13 -0.00096 0.00001 0.00000 0.00505 0.00505 0.00409 D14 2.50753 0.00002 0.00000 0.00163 0.00163 2.50917 D15 -1.76691 0.00002 0.00000 0.00313 0.00313 -1.76378 D16 -2.50825 -0.00001 0.00000 0.00212 0.00212 -2.50613 D17 0.00024 0.00000 0.00000 -0.00130 -0.00130 -0.00106 D18 2.00898 0.00000 0.00000 0.00020 0.00020 2.00918 D19 1.76598 -0.00002 0.00000 0.00181 0.00181 1.76779 D20 -2.00871 -0.00001 0.00000 -0.00161 -0.00161 -2.01032 D21 0.00003 0.00000 0.00000 -0.00011 -0.00011 -0.00009 D22 -0.09934 0.00000 0.00000 0.00198 0.00198 -0.09736 D23 -2.69579 -0.00002 0.00000 -0.00069 -0.00069 -2.69648 D24 1.90935 0.00001 0.00000 0.00136 0.00136 1.91071 D25 -0.98642 0.00000 0.00000 0.00009 0.00009 -0.98634 D26 -3.11375 0.00000 0.00000 0.00020 0.00020 -3.11355 D27 1.13290 0.00000 0.00000 0.00005 0.00005 1.13295 D28 1.25642 0.00000 0.00000 -0.00008 -0.00007 1.25635 D29 -0.87090 0.00001 0.00000 0.00004 0.00004 -0.87087 D30 -2.90744 0.00001 0.00000 -0.00012 -0.00011 -2.90755 D31 -3.02029 -0.00002 0.00000 -0.00035 -0.00035 -3.02064 D32 1.13557 -0.00002 0.00000 -0.00024 -0.00024 1.13534 D33 -0.90096 -0.00002 0.00000 -0.00039 -0.00039 -0.90135 D34 0.09896 0.00000 0.00000 0.00010 0.00009 0.09905 D35 2.69648 0.00002 0.00000 -0.00292 -0.00292 2.69356 D36 -1.90931 -0.00001 0.00000 -0.00150 -0.00150 -1.91080 D37 0.98633 0.00000 0.00000 0.00035 0.00035 0.98668 D38 3.11362 0.00000 0.00000 0.00045 0.00045 3.11407 D39 -1.13303 0.00000 0.00000 0.00062 0.00062 -1.13241 D40 -1.25654 0.00000 0.00000 0.00062 0.00062 -1.25591 D41 0.87076 -0.00001 0.00000 0.00072 0.00072 0.87148 D42 2.90729 0.00000 0.00000 0.00089 0.00089 2.90818 D43 3.02017 0.00002 0.00000 0.00090 0.00090 3.02107 D44 -1.13572 0.00002 0.00000 0.00099 0.00100 -1.13472 D45 0.90081 0.00002 0.00000 0.00116 0.00116 0.90198 D46 -1.27115 0.00001 0.00000 0.00570 0.00569 -1.26546 D47 0.45124 0.00001 0.00000 0.00452 0.00451 0.45575 D48 1.27075 -0.00001 0.00000 -0.00339 -0.00338 1.26736 D49 -0.45152 -0.00001 0.00000 -0.00302 -0.00302 -0.45454 D50 1.13884 0.00000 0.00000 -0.00021 -0.00021 1.13863 D51 -1.75975 0.00000 0.00000 -0.00092 -0.00093 -1.76067 D52 2.99703 -0.00001 0.00000 -0.00134 -0.00134 2.99568 D53 0.09844 -0.00001 0.00000 -0.00206 -0.00206 0.09639 D54 -0.60041 0.00000 0.00000 0.00052 0.00052 -0.59990 D55 2.78419 0.00000 0.00000 -0.00020 -0.00020 2.78399 D56 -1.22253 0.00000 0.00000 0.00010 0.00010 -1.22243 D57 0.95810 0.00000 0.00000 0.00034 0.00034 0.95844 D58 2.95517 0.00000 0.00000 0.00040 0.00040 2.95557 D59 0.56883 0.00000 0.00000 -0.00112 -0.00112 0.56772 D60 2.74946 0.00000 0.00000 -0.00088 -0.00088 2.74858 D61 -1.53664 0.00000 0.00000 -0.00083 -0.00083 -1.53747 D62 -3.01260 0.00001 0.00000 0.00069 0.00069 -3.01191 D63 -0.83197 0.00001 0.00000 0.00093 0.00093 -0.83104 D64 1.16511 0.00001 0.00000 0.00098 0.00098 1.16609 D65 -1.13872 0.00000 0.00000 -0.00026 -0.00026 -1.13898 D66 1.76010 0.00000 0.00000 -0.00083 -0.00083 1.75927 D67 -2.99672 0.00001 0.00000 -0.00028 -0.00028 -2.99700 D68 -0.09790 0.00001 0.00000 -0.00085 -0.00085 -0.09875 D69 0.59988 0.00000 0.00000 0.00238 0.00238 0.60225 D70 -2.78448 0.00000 0.00000 0.00181 0.00180 -2.78268 D71 -2.95505 0.00000 0.00000 -0.00123 -0.00123 -2.95628 D72 -0.95799 0.00000 0.00000 -0.00110 -0.00109 -0.95908 D73 1.22265 0.00000 0.00000 -0.00085 -0.00085 1.22179 D74 1.53740 0.00000 0.00000 -0.00328 -0.00328 1.53412 D75 -2.74872 0.00000 0.00000 -0.00315 -0.00314 -2.75187 D76 -0.56809 0.00000 0.00000 -0.00290 -0.00290 -0.57099 D77 -1.16516 -0.00001 0.00000 -0.00077 -0.00077 -1.16593 D78 0.83190 -0.00001 0.00000 -0.00063 -0.00063 0.83127 D79 3.01254 -0.00001 0.00000 -0.00039 -0.00039 3.01215 D80 0.00023 0.00000 0.00000 -0.00126 -0.00126 -0.00103 D81 2.90009 0.00000 0.00000 -0.00057 -0.00057 2.89952 D82 -2.89986 0.00000 0.00000 -0.00070 -0.00070 -2.90056 D83 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D84 1.77433 -0.00001 0.00000 -0.00512 -0.00512 1.76922 D85 -2.48912 -0.00001 0.00000 -0.00530 -0.00530 -2.49442 D86 -0.41701 -0.00001 0.00000 -0.00546 -0.00546 -0.42247 D87 -0.00040 0.00000 0.00000 0.00216 0.00216 0.00176 D88 -2.15985 -0.00001 0.00000 0.00149 0.00149 -2.15835 D89 2.08911 -0.00001 0.00000 0.00189 0.00189 2.09100 D90 -2.08996 0.00001 0.00000 0.00276 0.00276 -2.08720 D91 2.03378 0.00000 0.00000 0.00209 0.00209 2.03587 D92 -0.00045 0.00000 0.00000 0.00249 0.00249 0.00204 D93 2.15905 0.00001 0.00000 0.00288 0.00288 2.16193 D94 -0.00039 0.00000 0.00000 0.00221 0.00221 0.00181 D95 -2.03462 0.00000 0.00000 0.00260 0.00260 -2.03202 D96 -1.77372 0.00001 0.00000 0.00185 0.00185 -1.77187 D97 0.41763 0.00001 0.00000 0.00209 0.00209 0.41972 D98 2.48978 0.00001 0.00000 0.00175 0.00175 2.49153 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.007670 0.001800 NO RMS Displacement 0.001438 0.001200 NO Predicted change in Energy=-4.611701D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.432049 -0.001374 0.334516 2 6 0 0.740493 0.694801 -0.997872 3 6 0 0.739060 -0.694409 -0.998300 4 1 0 2.265644 -0.001832 1.420488 5 1 0 0.459716 1.345778 -1.808921 6 1 0 0.459971 -1.343270 -1.811755 7 1 0 3.508597 -0.001572 0.118490 8 8 0 1.823555 1.147322 -0.248329 9 8 0 1.822623 -1.148685 -0.249739 10 6 0 -1.176910 1.365064 0.118049 11 6 0 -1.175347 -1.363998 0.114884 12 6 0 -2.118335 -0.703010 -0.657719 13 6 0 -2.118497 0.704750 -0.656392 14 1 0 -1.074391 2.445253 0.024571 15 1 0 -1.073277 -2.444152 0.020341 16 1 0 -2.683791 -1.242905 -1.414781 17 1 0 -2.684108 1.245872 -1.412495 18 6 0 -0.729854 -0.779665 1.440001 19 1 0 -1.420347 -1.142971 2.213795 20 1 0 0.252640 -1.184518 1.706372 21 6 0 -0.729433 0.778491 1.441300 22 1 0 0.253781 1.182441 1.706570 23 1 0 -1.418184 1.140838 2.217141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263024 0.000000 3 C 2.263384 1.389210 0.000000 4 H 1.098647 2.942761 2.942898 0.000000 5 H 3.209243 1.077222 2.213030 3.937830 0.000000 6 H 3.208778 2.212426 1.077321 3.937931 2.689049 7 H 1.098008 3.064898 3.065547 1.800036 3.850447 8 O 1.424596 1.392700 2.265073 2.073872 2.082040 9 O 1.424457 2.264762 1.393132 2.073932 3.242053 10 C 3.865048 2.317534 3.026318 3.926312 2.528266 11 C 3.862420 3.024454 2.313543 3.924348 3.703693 12 C 4.709865 3.200387 2.877634 4.902027 3.488430 13 C 4.710412 2.879328 3.200028 4.902385 2.895931 14 H 4.286860 2.720897 3.767273 4.369512 2.631354 15 H 4.284062 3.765573 2.717314 4.367348 4.478820 16 H 5.547365 3.956544 3.491449 5.837458 4.091242 17 H 5.548219 3.493349 3.956555 5.838030 3.170294 18 C 3.438817 3.206118 2.847856 3.094901 4.060551 19 H 4.435751 4.285024 3.896382 3.939297 5.090260 20 H 2.834015 3.329080 2.791426 2.352160 4.336192 21 C 3.439205 2.849079 3.205863 3.095129 3.507111 22 H 2.833514 2.790822 3.327819 2.352007 3.525304 23 H 4.435451 3.898095 4.284961 3.938393 4.447211 6 7 8 9 10 6 H 0.000000 7 H 3.849690 0.000000 8 O 3.241405 2.072168 0.000000 9 O 2.081964 2.072190 2.296007 0.000000 10 C 3.706561 4.880744 3.030583 3.930826 0.000000 11 C 2.527179 4.878068 3.928366 3.027727 2.729064 12 C 2.896445 5.723363 4.373766 3.987007 2.401048 13 C 3.489663 5.723942 3.987751 4.374129 1.386492 14 H 4.480989 5.196109 3.187035 4.624318 1.089062 15 H 2.630469 5.193207 4.621959 3.183931 3.811877 16 H 3.170316 6.499038 5.233542 4.655531 3.379610 17 H 4.092469 6.499971 4.656610 5.234169 2.151376 18 C 3.508169 4.507359 3.617130 3.083266 2.558765 19 H 4.447557 5.476091 4.672300 4.072576 3.277445 20 H 3.527804 3.810772 3.424340 2.508485 3.326673 21 C 4.061886 4.507685 3.083607 3.617542 1.515024 22 H 4.335936 3.810211 2.507400 3.423822 2.145607 23 H 5.092176 5.475638 4.072770 4.672284 2.124777 11 12 13 14 15 11 C 0.000000 12 C 1.386740 0.000000 13 C 2.400858 1.407761 0.000000 14 H 3.811658 3.386281 2.140845 0.000000 15 H 1.089077 2.140908 3.386153 4.889406 0.000000 16 H 2.151731 1.088287 2.165195 4.273688 2.469074 17 H 3.379448 2.165162 1.088311 2.468777 4.273648 18 C 1.515204 2.516781 2.920048 3.538678 2.214472 19 H 2.124689 2.987699 3.484172 4.217550 2.573862 20 H 2.145738 3.382647 3.843732 4.214819 2.487455 21 C 2.558999 2.920579 2.516992 2.214545 3.538754 22 H 3.325692 3.843401 3.382231 2.487540 4.213861 23 H 3.279124 3.486375 2.989616 2.574306 4.218653 16 17 18 19 20 16 H 0.000000 17 H 2.488778 0.000000 18 C 3.490307 4.007324 0.000000 19 H 3.843545 4.522570 1.098876 0.000000 20 H 4.285748 4.925304 1.095515 1.748739 0.000000 21 C 4.007837 3.490465 1.558157 2.183145 2.210913 22 H 4.924883 4.285299 2.210986 2.909901 2.366960 23 H 4.524914 3.845497 2.183135 2.283812 2.908577 21 22 23 21 C 0.000000 22 H 1.095562 0.000000 23 H 1.098909 1.748680 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 2.404673 0.001112 0.418403 2 6 0 0.758840 0.693203 -0.972108 3 6 0 0.758265 -0.696005 -0.969500 4 1 0 2.201545 0.002928 1.498107 5 1 0 0.505327 1.342204 -1.793654 6 1 0 0.507310 -1.346842 -1.790507 7 1 0 3.487926 0.001173 0.239000 8 8 0 1.815592 1.148109 -0.187285 9 8 0 1.816101 -1.147896 -0.183628 10 6 0 -1.195700 1.364610 0.076676 11 6 0 -1.192375 -1.364450 0.079625 12 6 0 -2.109029 -0.705805 -0.725970 13 6 0 -2.110089 0.701954 -0.727774 14 1 0 -1.090727 2.444661 -0.015670 15 1 0 -1.086504 -2.444739 -0.009005 16 1 0 -2.648165 -1.247748 -1.500566 17 1 0 -2.650069 1.241027 -1.503817 18 6 0 -0.792419 -0.776902 1.417782 19 1 0 -1.508529 -1.138976 2.168527 20 1 0 0.180724 -1.180499 1.718207 21 6 0 -0.792989 0.781253 1.415636 22 1 0 0.180422 1.186455 1.713189 23 1 0 -1.507867 1.144835 2.166874 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100633 1.0126531 0.9485864 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 650.5169160940 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\Labs\TS Comp\Gaussian Files\Exercise 2 (cyclohexadiene-oxozole)\Exo TS\unfrozen-TS-B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000932 0.000198 -0.000218 Ang= 0.11 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) = -500.488668748 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 -0.000044585 -0.000006515 -0.000038953 2 6 -0.000091855 0.000032601 0.000043403 3 6 0.000093922 -0.000018464 -0.000019052 4 1 -0.000014069 0.000000170 0.000002111 5 1 0.000023906 0.000003859 -0.000019595 6 1 -0.000021023 -0.000003872 0.000019916 7 1 -0.000000711 -0.000006883 -0.000004537 8 8 0.000032486 -0.000055250 0.000008503 9 8 -0.000006442 0.000048750 0.000023192 10 6 0.000071602 0.000008460 -0.000014810 11 6 -0.000055386 0.000024868 0.000018014 12 6 0.000051030 0.000002514 0.000008420 13 6 -0.000053473 -0.000018514 -0.000017237 14 1 -0.000018972 0.000003343 0.000005701 15 1 0.000016138 0.000003195 -0.000015551 16 1 0.000002355 -0.000000981 -0.000003360 17 1 -0.000002042 -0.000002562 0.000001528 18 6 -0.000004724 -0.000010097 -0.000009051 19 1 0.000002129 0.000000938 0.000003190 20 1 0.000020630 -0.000007756 -0.000005567 21 6 -0.000007829 0.000000761 0.000032118 22 1 0.000002047 0.000004966 -0.000017688 23 1 0.000004869 -0.000003531 -0.000000695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093922 RMS 0.000027572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049506 RMS 0.000008821 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 --- -0.03916 0.00069 0.00121 0.00213 0.00373 Eigenvalues --- 0.00510 0.01368 0.01411 0.01473 0.01492 Eigenvalues --- 0.01795 0.01980 0.02292 0.02353 0.02513 Eigenvalues --- 0.02900 0.03109 0.03312 0.03324 0.03726 Eigenvalues --- 0.04110 0.04285 0.04726 0.04996 0.05274 Eigenvalues --- 0.05287 0.05447 0.05463 0.06153 0.06462 Eigenvalues --- 0.08225 0.08330 0.08875 0.09338 0.11186 Eigenvalues --- 0.11771 0.12152 0.12715 0.15479 0.16198 Eigenvalues --- 0.16906 0.18892 0.23009 0.23905 0.25519 Eigenvalues --- 0.26021 0.27564 0.28224 0.29803 0.30385 Eigenvalues --- 0.30981 0.32065 0.33287 0.33981 0.35160 Eigenvalues --- 0.35183 0.36041 0.36145 0.38802 0.38923 Eigenvalues --- 0.40711 0.40974 0.43196 Eigenvectors required to have negative eigenvalues: R11 R8 D16 D14 D35 1 -0.57049 -0.55942 0.17394 -0.16926 -0.15046 D23 R5 D19 D15 D69 1 0.14598 0.13141 0.11918 -0.11334 0.10721 RFO step: Lambda0=6.776465385D-09 Lambda=-6.69616673D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00082394 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07614 0.00000 0.00000 0.00000 0.00000 2.07614 R2 2.07494 0.00000 0.00000 0.00002 0.00002 2.07496 R3 2.69210 -0.00004 0.00000 -0.00030 -0.00030 2.69180 R4 2.69183 -0.00005 0.00000 0.00012 0.00012 2.69195 R5 2.62523 0.00000 0.00000 0.00000 0.00000 2.62523 R6 2.03565 0.00001 0.00000 0.00015 0.00015 2.03581 R7 2.63182 -0.00001 0.00000 0.00065 0.00065 2.63248 R8 4.37951 -0.00002 0.00000 -0.00608 -0.00608 4.37343 R9 2.03584 -0.00001 0.00000 -0.00016 -0.00016 2.03568 R10 2.63264 -0.00003 0.00000 -0.00071 -0.00071 2.63193 R11 4.37196 0.00000 0.00000 0.00600 0.00600 4.37796 R12 4.44494 -0.00001 0.00000 0.00134 0.00134 4.44628 R13 4.44465 0.00000 0.00000 0.00123 0.00123 4.44588 R14 2.62009 0.00004 0.00000 0.00039 0.00039 2.62048 R15 2.05803 0.00000 0.00000 0.00003 0.00003 2.05805 R16 2.86298 0.00001 0.00000 0.00028 0.00028 2.86326 R17 2.62056 -0.00003 0.00000 -0.00040 -0.00040 2.62016 R18 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05803 R19 2.86332 -0.00001 0.00000 -0.00028 -0.00028 2.86304 R20 2.66028 -0.00001 0.00000 -0.00001 -0.00001 2.66027 R21 2.05656 0.00000 0.00000 0.00004 0.00004 2.05660 R22 2.05661 0.00000 0.00000 -0.00004 -0.00004 2.05657 R23 2.07657 0.00000 0.00000 0.00005 0.00005 2.07663 R24 2.07022 0.00001 0.00000 0.00009 0.00009 2.07032 R25 2.94449 0.00000 0.00000 0.00003 0.00003 2.94452 R26 2.07031 0.00000 0.00000 -0.00006 -0.00006 2.07025 R27 2.07664 0.00000 0.00000 -0.00006 -0.00006 2.07658 A1 1.92088 0.00000 0.00000 0.00000 0.00000 1.92088 A2 1.91777 0.00000 0.00000 0.00020 0.00021 1.91797 A3 1.91802 0.00000 0.00000 -0.00023 -0.00023 1.91780 A4 1.91605 0.00000 0.00000 0.00016 0.00016 1.91621 A5 1.91625 -0.00001 0.00000 -0.00017 -0.00017 1.91608 A6 1.87433 0.00001 0.00000 0.00003 0.00003 1.87437 A7 2.21907 0.00000 0.00000 -0.00096 -0.00097 2.21810 A8 1.90275 -0.00002 0.00000 -0.00071 -0.00071 1.90204 A9 1.86347 0.00001 0.00000 0.00138 0.00138 1.86485 A10 1.99496 0.00001 0.00000 -0.00067 -0.00068 1.99428 A11 1.54290 0.00000 0.00000 0.00198 0.00199 1.54489 A12 1.86532 0.00001 0.00000 0.00040 0.00040 1.86572 A13 2.21779 0.00000 0.00000 0.00112 0.00112 2.21891 A14 1.90193 0.00000 0.00000 0.00068 0.00068 1.90261 A15 1.86516 -0.00001 0.00000 -0.00139 -0.00139 1.86377 A16 1.99414 0.00000 0.00000 0.00068 0.00067 1.99481 A17 1.54542 -0.00001 0.00000 -0.00216 -0.00216 1.54326 A18 1.86574 0.00000 0.00000 -0.00037 -0.00037 1.86537 A19 1.82345 0.00000 0.00000 -0.00050 -0.00050 1.82295 A20 1.82304 0.00000 0.00000 -0.00005 -0.00005 1.82299 A21 1.05451 0.00001 0.00000 -0.00032 -0.00032 1.05419 A22 1.86540 0.00001 0.00000 0.00017 0.00017 1.86558 A23 1.86556 0.00000 0.00000 -0.00009 -0.00009 1.86547 A24 1.72660 0.00000 0.00000 0.00119 0.00119 1.72779 A25 1.73924 0.00001 0.00000 0.00006 0.00006 1.73930 A26 1.63506 0.00000 0.00000 0.00129 0.00129 1.63636 A27 2.08100 0.00000 0.00000 -0.00026 -0.00026 2.08074 A28 2.09908 0.00000 0.00000 -0.00059 -0.00059 2.09849 A29 2.01660 0.00000 0.00000 -0.00028 -0.00028 2.01632 A30 1.72811 0.00000 0.00000 -0.00126 -0.00126 1.72685 A31 1.73932 -0.00001 0.00000 -0.00023 -0.00023 1.73909 A32 1.63674 0.00000 0.00000 -0.00124 -0.00124 1.63550 A33 2.08072 0.00000 0.00000 0.00023 0.00023 2.08095 A34 2.09827 0.00001 0.00000 0.00066 0.00066 2.09893 A35 2.01623 0.00000 0.00000 0.00033 0.00032 2.01656 A36 2.06713 0.00002 0.00000 0.00045 0.00045 2.06758 A37 2.09951 -0.00001 0.00000 -0.00020 -0.00020 2.09931 A38 2.09058 -0.00001 0.00000 -0.00007 -0.00007 2.09051 A39 2.06769 -0.00002 0.00000 -0.00047 -0.00047 2.06722 A40 2.09926 0.00001 0.00000 0.00020 0.00020 2.09946 A41 2.09049 0.00001 0.00000 0.00008 0.00008 2.09057 A42 1.87924 0.00000 0.00000 0.00020 0.00020 1.87944 A43 1.91114 0.00000 0.00000 0.00006 0.00006 1.91119 A44 1.96758 0.00000 0.00000 -0.00008 -0.00008 1.96750 A45 1.84433 0.00000 0.00000 -0.00015 -0.00015 1.84418 A46 1.90731 0.00000 0.00000 -0.00006 -0.00006 1.90725 A47 1.94885 0.00000 0.00000 0.00004 0.00004 1.94889 A48 2.15574 0.00000 0.00000 0.00033 0.00033 2.15607 A49 1.96748 0.00000 0.00000 0.00005 0.00005 1.96753 A50 1.91113 -0.00001 0.00000 -0.00002 -0.00002 1.91111 A51 1.87954 0.00000 0.00000 -0.00019 -0.00019 1.87935 A52 1.94890 0.00000 0.00000 -0.00002 -0.00002 1.94888 A53 1.90726 0.00000 0.00000 0.00003 0.00003 1.90729 A54 1.84415 0.00000 0.00000 0.00014 0.00014 1.84429 A55 2.15623 -0.00001 0.00000 -0.00017 -0.00017 2.15605 D1 -2.59535 0.00001 0.00000 0.00007 0.00007 -2.59528 D2 2.59499 0.00000 0.00000 0.00049 0.00049 2.59548 D3 1.57586 0.00001 0.00000 -0.00026 -0.00026 1.57560 D4 0.48301 0.00001 0.00000 0.00016 0.00016 0.48317 D5 -0.48295 0.00000 0.00000 -0.00029 -0.00029 -0.48324 D6 -1.57580 0.00000 0.00000 0.00013 0.00013 -1.57567 D7 -1.92879 0.00000 0.00000 0.00024 0.00024 -1.92856 D8 2.23951 0.00000 0.00000 0.00001 0.00001 2.23952 D9 0.15690 0.00000 0.00000 0.00010 0.00010 0.15700 D10 1.92798 0.00001 0.00000 0.00112 0.00112 1.92910 D11 -2.24003 0.00000 0.00000 0.00086 0.00086 -2.23917 D12 -0.15755 0.00000 0.00000 0.00098 0.00098 -0.15657 D13 0.00409 -0.00002 0.00000 -0.00677 -0.00678 -0.00268 D14 2.50917 -0.00001 0.00000 -0.00242 -0.00242 2.50675 D15 -1.76378 -0.00001 0.00000 -0.00325 -0.00325 -1.76703 D16 -2.50613 0.00000 0.00000 -0.00259 -0.00259 -2.50872 D17 -0.00106 0.00001 0.00000 0.00176 0.00176 0.00071 D18 2.00918 0.00001 0.00000 0.00094 0.00094 2.01012 D19 1.76779 -0.00001 0.00000 -0.00342 -0.00342 1.76437 D20 -2.01032 0.00000 0.00000 0.00093 0.00093 -2.00939 D21 -0.00009 0.00000 0.00000 0.00011 0.00011 0.00002 D22 -0.09736 -0.00001 0.00000 -0.00113 -0.00113 -0.09849 D23 -2.69648 0.00001 0.00000 0.00258 0.00257 -2.69391 D24 1.91071 0.00000 0.00000 0.00033 0.00033 1.91104 D25 -0.98634 0.00000 0.00000 -0.00026 -0.00026 -0.98659 D26 -3.11355 0.00000 0.00000 -0.00035 -0.00035 -3.11390 D27 1.13295 -0.00001 0.00000 -0.00037 -0.00037 1.13258 D28 1.25635 0.00000 0.00000 -0.00028 -0.00028 1.25607 D29 -0.87087 0.00000 0.00000 -0.00038 -0.00038 -0.87124 D30 -2.90755 0.00000 0.00000 -0.00039 -0.00039 -2.90794 D31 -3.02064 0.00001 0.00000 -0.00031 -0.00031 -3.02094 D32 1.13534 0.00001 0.00000 -0.00040 -0.00040 1.13493 D33 -0.90135 0.00001 0.00000 -0.00042 -0.00042 -0.90177 D34 0.09905 -0.00001 0.00000 -0.00169 -0.00169 0.09736 D35 2.69356 0.00000 0.00000 0.00223 0.00223 2.69579 D36 -1.91080 -0.00001 0.00000 -0.00021 -0.00021 -1.91101 D37 0.98668 0.00000 0.00000 -0.00020 -0.00020 0.98648 D38 3.11407 0.00000 0.00000 -0.00040 -0.00040 3.11367 D39 -1.13241 -0.00001 0.00000 -0.00038 -0.00038 -1.13279 D40 -1.25591 0.00000 0.00000 -0.00031 -0.00031 -1.25623 D41 0.87148 0.00000 0.00000 -0.00051 -0.00051 0.87097 D42 2.90818 -0.00001 0.00000 -0.00049 -0.00049 2.90769 D43 3.02107 0.00000 0.00000 -0.00028 -0.00028 3.02079 D44 -1.13472 0.00000 0.00000 -0.00048 -0.00048 -1.13520 D45 0.90198 -0.00001 0.00000 -0.00046 -0.00046 0.90152 D46 -1.26546 0.00000 0.00000 -0.00085 -0.00085 -1.26630 D47 0.45575 0.00000 0.00000 -0.00069 -0.00069 0.45506 D48 1.26736 0.00000 0.00000 -0.00168 -0.00168 1.26568 D49 -0.45454 0.00000 0.00000 -0.00107 -0.00107 -0.45561 D50 1.13863 -0.00001 0.00000 0.00023 0.00023 1.13886 D51 -1.76067 0.00000 0.00000 0.00111 0.00111 -1.75957 D52 2.99568 0.00000 0.00000 0.00097 0.00097 2.99665 D53 0.09639 0.00001 0.00000 0.00184 0.00184 0.09823 D54 -0.59990 0.00000 0.00000 -0.00189 -0.00189 -0.60179 D55 2.78399 0.00000 0.00000 -0.00101 -0.00101 2.78297 D56 -1.22243 0.00000 0.00000 0.00036 0.00036 -1.22207 D57 0.95844 0.00000 0.00000 0.00036 0.00036 0.95880 D58 2.95557 0.00000 0.00000 0.00042 0.00042 2.95599 D59 0.56772 0.00000 0.00000 0.00244 0.00244 0.57016 D60 2.74858 0.00000 0.00000 0.00244 0.00244 2.75102 D61 -1.53747 0.00000 0.00000 0.00250 0.00250 -1.53497 D62 -3.01191 -0.00001 0.00000 -0.00031 -0.00031 -3.01222 D63 -0.83104 -0.00001 0.00000 -0.00031 -0.00031 -0.83135 D64 1.16609 -0.00001 0.00000 -0.00025 -0.00025 1.16584 D65 -1.13898 -0.00001 0.00000 0.00017 0.00017 -1.13881 D66 1.75927 0.00000 0.00000 0.00102 0.00102 1.76029 D67 -2.99700 0.00000 0.00000 0.00116 0.00116 -2.99584 D68 -0.09875 0.00001 0.00000 0.00201 0.00201 -0.09674 D69 0.60225 -0.00001 0.00000 -0.00190 -0.00190 0.60035 D70 -2.78268 0.00000 0.00000 -0.00106 -0.00106 -2.78373 D71 -2.95628 0.00000 0.00000 0.00036 0.00036 -2.95593 D72 -0.95908 0.00000 0.00000 0.00031 0.00031 -0.95877 D73 1.22179 0.00000 0.00000 0.00035 0.00035 1.22215 D74 1.53412 0.00000 0.00000 0.00246 0.00246 1.53658 D75 -2.75187 0.00000 0.00000 0.00242 0.00242 -2.74945 D76 -0.57099 0.00000 0.00000 0.00246 0.00246 -0.56853 D77 -1.16593 -0.00001 0.00000 -0.00047 -0.00047 -1.16640 D78 0.83127 -0.00001 0.00000 -0.00051 -0.00051 0.83076 D79 3.01215 -0.00001 0.00000 -0.00047 -0.00047 3.01168 D80 -0.00103 0.00001 0.00000 0.00174 0.00174 0.00071 D81 2.89952 0.00001 0.00000 0.00089 0.00089 2.90041 D82 -2.90056 0.00001 0.00000 0.00092 0.00092 -2.89964 D83 -0.00001 0.00000 0.00000 0.00006 0.00006 0.00005 D84 1.76922 0.00000 0.00000 0.00173 0.00173 1.77094 D85 -2.49442 0.00000 0.00000 0.00190 0.00190 -2.49251 D86 -0.42247 0.00000 0.00000 0.00176 0.00176 -0.42071 D87 0.00176 0.00000 0.00000 -0.00258 -0.00258 -0.00082 D88 -2.15835 0.00001 0.00000 -0.00258 -0.00258 -2.16093 D89 2.09100 0.00000 0.00000 -0.00276 -0.00276 2.08824 D90 -2.08720 0.00000 0.00000 -0.00273 -0.00273 -2.08993 D91 2.03587 0.00000 0.00000 -0.00274 -0.00274 2.03314 D92 0.00204 0.00000 0.00000 -0.00292 -0.00292 -0.00088 D93 2.16193 -0.00001 0.00000 -0.00253 -0.00253 2.15939 D94 0.00181 0.00000 0.00000 -0.00254 -0.00254 -0.00072 D95 -2.03202 0.00000 0.00000 -0.00272 -0.00272 -2.03474 D96 -1.77187 0.00000 0.00000 0.00215 0.00215 -1.76972 D97 0.41972 0.00000 0.00000 0.00219 0.00219 0.42191 D98 2.49153 0.00000 0.00000 0.00230 0.00230 2.49383 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003322 0.001800 NO RMS Displacement 0.000824 0.001200 YES Predicted change in Energy=-3.314227D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.432213 -0.000552 0.334369 2 6 0 0.739571 0.695390 -0.997257 3 6 0 0.739958 -0.693820 -0.998707 4 1 0 2.266253 -0.001542 1.420407 5 1 0 0.460427 1.345815 -1.809420 6 1 0 0.459186 -1.343357 -1.810931 7 1 0 3.508685 -0.000592 0.117905 8 8 0 1.823209 1.147954 -0.247929 9 8 0 1.822883 -1.148004 -0.249863 10 6 0 -1.175232 1.364453 0.117172 11 6 0 -1.177105 -1.364580 0.115802 12 6 0 -2.118656 -0.702903 -0.657583 13 6 0 -2.118128 0.704852 -0.656656 14 1 0 -1.072702 2.444689 0.024096 15 1 0 -1.074917 -2.444663 0.020734 16 1 0 -2.684308 -1.242683 -1.414610 17 1 0 -2.683387 1.246100 -1.412903 18 6 0 -0.729999 -0.780212 1.440189 19 1 0 -1.419466 -1.143311 2.215032 20 1 0 0.252824 -1.185111 1.705475 21 6 0 -0.729533 0.777958 1.441225 22 1 0 0.253314 1.181891 1.707753 23 1 0 -1.419438 1.140480 2.215915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263316 0.000000 3 C 2.263060 1.389211 0.000000 4 H 1.098645 2.943054 2.942947 0.000000 5 H 3.208813 1.077304 2.212579 3.938040 0.000000 6 H 3.209092 2.212955 1.077236 3.937956 2.689173 7 H 1.098020 3.065284 3.064839 1.800042 3.849580 8 O 1.424438 1.393046 2.264781 2.073879 2.081965 9 O 1.424519 2.265009 1.392759 2.073826 3.241549 10 C 3.863170 2.314319 3.024836 3.925326 2.527348 11 C 3.864650 3.025892 2.316717 3.926395 3.705972 12 C 4.710380 3.200010 2.878910 4.902793 3.489362 13 C 4.710131 2.877941 3.200303 4.902650 2.896316 14 H 4.284846 2.718004 3.765913 4.368335 2.630549 15 H 4.286258 3.766777 2.720015 4.369364 4.480455 16 H 5.548027 3.956420 3.492824 5.838304 4.092133 17 H 5.547655 3.491803 3.956532 5.838081 3.170290 18 C 3.439519 3.205960 2.848939 3.095843 4.061658 19 H 4.436014 4.284982 3.897855 3.939491 5.091755 20 H 2.834228 3.328358 2.791284 2.352869 4.336262 21 C 3.439164 2.848031 3.206058 3.095607 3.507871 22 H 2.834071 2.791095 3.328670 2.352658 3.527077 23 H 4.435920 3.896653 4.285026 3.939716 4.447401 6 7 8 9 10 6 H 0.000000 7 H 3.850047 0.000000 8 O 3.241938 2.072154 0.000000 9 O 2.082010 2.072133 2.295958 0.000000 10 C 3.704206 4.878774 3.028337 3.928849 0.000000 11 C 2.527884 4.880276 3.930268 3.029941 2.729034 12 C 2.895801 5.723774 4.373990 3.987491 2.400886 13 C 3.488561 5.723515 3.987171 4.373800 1.386700 14 H 4.479207 5.193968 3.184623 4.622435 1.089075 15 H 2.630845 5.195414 4.623658 3.186188 3.811657 16 H 3.169978 6.499580 5.233927 4.656218 3.379471 17 H 4.091391 6.499183 4.655771 5.233629 2.151667 18 C 3.507288 4.508069 3.617518 3.083627 2.558944 19 H 4.447216 5.476351 4.672367 4.072905 3.278650 20 H 3.526008 3.811049 3.424191 2.507949 3.326008 21 C 4.060733 4.507750 3.083282 3.617172 1.515170 22 H 4.335943 3.810948 2.508070 3.424064 2.145699 23 H 5.090596 5.476321 4.072511 4.672244 2.124740 11 12 13 14 15 11 C 0.000000 12 C 1.386528 0.000000 13 C 2.400992 1.407755 0.000000 14 H 3.811802 3.386154 2.140881 0.000000 15 H 1.089064 2.140850 3.386236 4.889354 0.000000 16 H 2.151436 1.088307 2.165166 4.273623 2.468827 17 H 3.379567 2.165188 1.088291 2.468985 4.273667 18 C 1.515055 2.516941 2.920458 3.538750 2.214547 19 H 2.124728 2.989105 3.485747 4.218316 2.574330 20 H 2.145685 3.382379 3.843571 4.214202 2.487513 21 C 2.558816 2.920208 2.516873 2.214500 3.538697 22 H 3.326398 3.843632 3.382564 2.487505 4.214514 23 H 3.277884 3.484819 2.988245 2.573958 4.217910 16 17 18 19 20 16 H 0.000000 17 H 2.488784 0.000000 18 C 3.490426 4.007717 0.000000 19 H 3.844997 4.524235 1.098903 0.000000 20 H 4.285439 4.925079 1.095564 1.748699 0.000000 21 C 4.007484 3.490380 1.558171 2.183131 2.210994 22 H 4.925173 4.285655 2.210960 2.908967 2.367003 23 H 4.523281 3.844093 2.183148 2.283791 2.909533 21 22 23 21 C 0.000000 22 H 1.095531 0.000000 23 H 1.098879 1.748726 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 2.404859 -0.000662 0.418230 2 6 0 0.758355 0.695422 -0.969967 3 6 0 0.758749 -0.693788 -0.971497 4 1 0 2.202176 -0.001718 1.498017 5 1 0 0.506924 1.345911 -1.791083 6 1 0 0.505655 -1.343262 -1.792815 7 1 0 3.488050 -0.000723 0.238384 8 8 0 1.815980 1.147902 -0.184303 9 8 0 1.815651 -1.148056 -0.186400 10 6 0 -1.193109 1.364473 0.078952 11 6 0 -1.195015 -1.364559 0.077335 12 6 0 -2.109787 -0.702801 -0.727481 13 6 0 -2.109248 0.704953 -0.726441 14 1 0 -1.087450 2.444712 -0.010522 15 1 0 -1.089695 -2.444640 -0.014286 16 1 0 -2.649465 -1.242513 -1.503284 17 1 0 -2.648529 1.246270 -1.501380 18 6 0 -0.793048 -0.780294 1.416158 19 1 0 -1.508397 -1.143422 2.167158 20 1 0 0.180205 -1.185242 1.714583 21 6 0 -0.792570 0.777876 1.417315 22 1 0 0.180688 1.181760 1.717036 23 1 0 -1.508331 1.140369 2.168195 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100929 1.0126335 0.9485706 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 650.5170137270 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\Labs\TS Comp\Gaussian Files\Exercise 2 (cyclohexadiene-oxozole)\Exo TS\unfrozen-TS-B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001169 0.000007 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) = -500.488668843 A.U. after 8 cycles NFock= 8 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 -0.000022354 0.000005820 -0.000014104 2 6 0.000064068 0.000014968 -0.000015281 3 6 -0.000074158 -0.000026107 0.000030418 4 1 -0.000012852 0.000000669 0.000005139 5 1 -0.000013154 -0.000001188 0.000011187 6 1 0.000018329 -0.000000580 -0.000017146 7 1 -0.000000046 0.000005266 -0.000000621 8 8 -0.000006947 -0.000021640 0.000014185 9 8 0.000020395 0.000027858 -0.000000189 10 6 -0.000034508 -0.000015265 0.000008866 11 6 0.000059396 -0.000012329 -0.000010419 12 6 -0.000043410 0.000015482 -0.000014036 13 6 0.000035639 -0.000001954 0.000010546 14 1 0.000009665 -0.000001912 -0.000007710 15 1 -0.000017306 -0.000003070 0.000006843 16 1 -0.000001255 0.000002043 0.000001084 17 1 0.000002013 0.000000580 -0.000002709 18 6 -0.000005003 0.000002319 0.000028014 19 1 0.000005845 0.000002127 0.000001115 20 1 0.000001802 -0.000001971 -0.000022830 21 6 -0.000001797 0.000005485 -0.000005763 22 1 0.000015076 0.000003613 -0.000008227 23 1 0.000000561 -0.000000214 0.000001639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074158 RMS 0.000019690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031091 RMS 0.000005849 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 --- -0.03897 0.00094 0.00114 0.00219 0.00477 Eigenvalues --- 0.00520 0.01369 0.01408 0.01471 0.01492 Eigenvalues --- 0.01790 0.01988 0.02301 0.02351 0.02527 Eigenvalues --- 0.02899 0.03115 0.03311 0.03338 0.03731 Eigenvalues --- 0.04110 0.04285 0.04726 0.04993 0.05274 Eigenvalues --- 0.05289 0.05448 0.05456 0.06147 0.06463 Eigenvalues --- 0.08226 0.08330 0.08877 0.09345 0.11188 Eigenvalues --- 0.11771 0.12156 0.12719 0.15486 0.16203 Eigenvalues --- 0.16908 0.18904 0.23030 0.23912 0.25531 Eigenvalues --- 0.26020 0.27567 0.28226 0.29803 0.30385 Eigenvalues --- 0.30981 0.32066 0.33292 0.33989 0.35160 Eigenvalues --- 0.35183 0.36042 0.36145 0.38806 0.38923 Eigenvalues --- 0.40742 0.40978 0.43196 Eigenvectors required to have negative eigenvalues: R11 R8 D16 D14 D35 1 -0.56518 -0.56451 0.17186 -0.17126 -0.15023 D23 R5 D19 D15 D69 1 0.14979 0.13125 0.11603 -0.11533 0.10620 RFO step: Lambda0=4.902979443D-09 Lambda=-3.06838211D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00060808 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07614 0.00000 0.00000 0.00004 0.00004 2.07618 R2 2.07496 0.00000 0.00000 -0.00004 -0.00004 2.07492 R3 2.69180 -0.00002 0.00000 0.00000 0.00000 2.69180 R4 2.69195 -0.00001 0.00000 -0.00016 -0.00016 2.69179 R5 2.62523 0.00001 0.00000 0.00002 0.00002 2.62525 R6 2.03581 -0.00001 0.00000 -0.00006 -0.00006 2.03575 R7 2.63248 -0.00001 0.00000 -0.00028 -0.00028 2.63220 R8 4.37343 0.00000 0.00000 0.00258 0.00258 4.37601 R9 2.03568 0.00001 0.00000 0.00006 0.00006 2.03575 R10 2.63193 0.00000 0.00000 0.00026 0.00026 2.63220 R11 4.37796 -0.00001 0.00000 -0.00221 -0.00221 4.37575 R12 4.44628 0.00000 0.00000 -0.00477 -0.00477 4.44151 R13 4.44588 -0.00001 0.00000 -0.00460 -0.00460 4.44128 R14 2.62048 -0.00002 0.00000 -0.00018 -0.00018 2.62030 R15 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05805 R16 2.86326 -0.00001 0.00000 -0.00010 -0.00010 2.86316 R17 2.62016 0.00003 0.00000 0.00014 0.00014 2.62030 R18 2.05803 0.00000 0.00000 0.00001 0.00001 2.05804 R19 2.86304 0.00001 0.00000 0.00013 0.00013 2.86316 R20 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R21 2.05660 0.00000 0.00000 -0.00002 -0.00002 2.05659 R22 2.05657 0.00000 0.00000 0.00002 0.00002 2.05659 R23 2.07663 0.00000 0.00000 -0.00003 -0.00003 2.07660 R24 2.07032 0.00000 0.00000 -0.00003 -0.00003 2.07028 R25 2.94452 0.00000 0.00000 0.00001 0.00001 2.94453 R26 2.07025 0.00000 0.00000 0.00003 0.00003 2.07028 R27 2.07658 0.00000 0.00000 0.00001 0.00001 2.07659 A1 1.92088 0.00000 0.00000 0.00003 0.00003 1.92091 A2 1.91797 0.00000 0.00000 -0.00008 -0.00008 1.91789 A3 1.91780 0.00000 0.00000 0.00009 0.00009 1.91789 A4 1.91621 0.00000 0.00000 -0.00007 -0.00007 1.91615 A5 1.91608 0.00000 0.00000 0.00006 0.00006 1.91615 A6 1.87437 0.00000 0.00000 -0.00005 -0.00005 1.87432 A7 2.21810 0.00000 0.00000 0.00044 0.00044 2.21854 A8 1.90204 0.00001 0.00000 0.00024 0.00024 1.90228 A9 1.86485 -0.00001 0.00000 -0.00056 -0.00056 1.86428 A10 1.99428 0.00000 0.00000 0.00025 0.00025 1.99453 A11 1.54489 0.00000 0.00000 -0.00073 -0.00073 1.54416 A12 1.86572 0.00000 0.00000 -0.00017 -0.00017 1.86554 A13 2.21891 0.00000 0.00000 -0.00039 -0.00039 2.21851 A14 1.90261 -0.00001 0.00000 -0.00033 -0.00033 1.90228 A15 1.86377 0.00001 0.00000 0.00054 0.00054 1.86431 A16 1.99481 0.00001 0.00000 -0.00029 -0.00029 1.99452 A17 1.54326 0.00001 0.00000 0.00092 0.00092 1.54419 A18 1.86537 0.00001 0.00000 0.00015 0.00015 1.86552 A19 1.82295 0.00000 0.00000 0.00093 0.00093 1.82388 A20 1.82299 0.00000 0.00000 0.00079 0.00079 1.82378 A21 1.05419 0.00000 0.00000 0.00126 0.00126 1.05546 A22 1.86558 0.00000 0.00000 -0.00012 -0.00012 1.86546 A23 1.86547 0.00000 0.00000 -0.00001 -0.00001 1.86546 A24 1.72779 0.00000 0.00000 -0.00045 -0.00045 1.72734 A25 1.73930 -0.00001 0.00000 0.00001 0.00001 1.73930 A26 1.63636 0.00000 0.00000 -0.00066 -0.00066 1.63570 A27 2.08074 0.00000 0.00000 0.00008 0.00008 2.08082 A28 2.09849 0.00001 0.00000 0.00030 0.00030 2.09879 A29 2.01632 0.00000 0.00000 0.00011 0.00011 2.01643 A30 1.72685 0.00000 0.00000 0.00053 0.00053 1.72738 A31 1.73909 0.00001 0.00000 0.00014 0.00014 1.73923 A32 1.63550 0.00000 0.00000 0.00032 0.00032 1.63582 A33 2.08095 0.00000 0.00000 -0.00012 -0.00012 2.08082 A34 2.09893 0.00000 0.00000 -0.00018 -0.00018 2.09875 A35 2.01656 0.00000 0.00000 -0.00013 -0.00013 2.01642 A36 2.06758 -0.00001 0.00000 -0.00017 -0.00017 2.06741 A37 2.09931 0.00001 0.00000 0.00008 0.00008 2.09939 A38 2.09051 0.00001 0.00000 0.00003 0.00003 2.09054 A39 2.06722 0.00001 0.00000 0.00020 0.00020 2.06742 A40 2.09946 -0.00001 0.00000 -0.00008 -0.00008 2.09938 A41 2.09057 -0.00001 0.00000 -0.00003 -0.00003 2.09054 A42 1.87944 0.00000 0.00000 0.00000 0.00000 1.87944 A43 1.91119 0.00000 0.00000 -0.00017 -0.00017 1.91102 A44 1.96750 0.00000 0.00000 0.00003 0.00003 1.96753 A45 1.84418 0.00000 0.00000 0.00009 0.00009 1.84428 A46 1.90725 0.00000 0.00000 0.00003 0.00003 1.90728 A47 1.94889 0.00000 0.00000 0.00002 0.00002 1.94891 A48 2.15607 0.00000 0.00000 -0.00039 -0.00039 2.15568 A49 1.96753 0.00000 0.00000 -0.00002 -0.00002 1.96751 A50 1.91111 0.00000 0.00000 -0.00013 -0.00013 1.91098 A51 1.87935 0.00000 0.00000 0.00014 0.00014 1.87949 A52 1.94888 0.00000 0.00000 0.00004 0.00004 1.94892 A53 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90729 A54 1.84429 0.00000 0.00000 -0.00002 -0.00002 1.84427 A55 2.15605 0.00000 0.00000 -0.00025 -0.00025 2.15581 D1 -2.59528 0.00000 0.00000 0.00069 0.00069 -2.59459 D2 2.59548 -0.00001 0.00000 -0.00090 -0.00090 2.59458 D3 1.57560 0.00000 0.00000 0.00080 0.00080 1.57640 D4 0.48317 0.00000 0.00000 -0.00079 -0.00079 0.48238 D5 -0.48324 0.00000 0.00000 0.00085 0.00085 -0.48239 D6 -1.57567 -0.00001 0.00000 -0.00074 -0.00074 -1.57641 D7 -1.92856 0.00000 0.00000 0.00115 0.00115 -1.92740 D8 2.23952 0.00000 0.00000 0.00121 0.00121 2.24072 D9 0.15700 0.00000 0.00000 0.00119 0.00119 0.15820 D10 1.92910 0.00000 0.00000 -0.00170 -0.00170 1.92740 D11 -2.23917 0.00000 0.00000 -0.00156 -0.00156 -2.24072 D12 -0.15657 0.00000 0.00000 -0.00163 -0.00163 -0.15820 D13 -0.00268 0.00002 0.00000 0.00272 0.00272 0.00004 D14 2.50675 0.00000 0.00000 0.00092 0.00092 2.50767 D15 -1.76703 0.00001 0.00000 0.00121 0.00121 -1.76582 D16 -2.50872 0.00001 0.00000 0.00109 0.00109 -2.50763 D17 0.00071 -0.00001 0.00000 -0.00071 -0.00071 0.00000 D18 2.01012 -0.00001 0.00000 -0.00042 -0.00042 2.00970 D19 1.76437 0.00001 0.00000 0.00147 0.00147 1.76584 D20 -2.00939 -0.00001 0.00000 -0.00033 -0.00033 -2.00972 D21 0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00002 D22 -0.09849 0.00001 0.00000 -0.00031 -0.00031 -0.09880 D23 -2.69391 0.00000 0.00000 -0.00178 -0.00178 -2.69569 D24 1.91104 0.00000 0.00000 -0.00094 -0.00094 1.91010 D25 -0.98659 0.00000 0.00000 0.00011 0.00011 -0.98648 D26 -3.11390 0.00000 0.00000 0.00016 0.00016 -3.11374 D27 1.13258 0.00001 0.00000 0.00020 0.00020 1.13278 D28 1.25607 0.00000 0.00000 0.00019 0.00019 1.25626 D29 -0.87124 0.00000 0.00000 0.00024 0.00024 -0.87100 D30 -2.90794 0.00000 0.00000 0.00028 0.00028 -2.90767 D31 -3.02094 0.00000 0.00000 0.00020 0.00020 -3.02074 D32 1.13493 0.00000 0.00000 0.00025 0.00025 1.13518 D33 -0.90177 0.00000 0.00000 0.00028 0.00028 -0.90149 D34 0.09736 0.00001 0.00000 0.00144 0.00144 0.09881 D35 2.69579 -0.00001 0.00000 -0.00014 -0.00014 2.69566 D36 -1.91101 0.00000 0.00000 0.00089 0.00090 -1.91011 D37 0.98648 0.00000 0.00000 0.00005 0.00005 0.98653 D38 3.11367 0.00000 0.00000 0.00012 0.00012 3.11379 D39 -1.13279 0.00000 0.00000 0.00008 0.00008 -1.13272 D40 -1.25623 0.00000 0.00000 0.00002 0.00002 -1.25621 D41 0.87097 0.00000 0.00000 0.00009 0.00009 0.87106 D42 2.90769 0.00000 0.00000 0.00005 0.00004 2.90773 D43 3.02079 -0.00001 0.00000 0.00001 0.00001 3.02080 D44 -1.13520 -0.00001 0.00000 0.00008 0.00008 -1.13512 D45 0.90152 -0.00001 0.00000 0.00004 0.00004 0.90155 D46 -1.26630 0.00000 0.00000 -0.00126 -0.00126 -1.26756 D47 0.45506 0.00000 0.00000 -0.00062 -0.00062 0.45444 D48 1.26568 0.00000 0.00000 0.00216 0.00216 1.26784 D49 -0.45561 0.00000 0.00000 0.00128 0.00128 -0.45433 D50 1.13886 0.00001 0.00000 -0.00009 -0.00009 1.13877 D51 -1.75957 0.00000 0.00000 -0.00048 -0.00048 -1.76005 D52 2.99665 0.00000 0.00000 -0.00034 -0.00034 2.99631 D53 0.09823 0.00000 0.00000 -0.00073 -0.00073 0.09750 D54 -0.60179 0.00000 0.00000 0.00089 0.00089 -0.60090 D55 2.78297 0.00000 0.00000 0.00050 0.00050 2.78347 D56 -1.22207 0.00000 0.00000 -0.00020 -0.00020 -1.22227 D57 0.95880 0.00000 0.00000 -0.00026 -0.00026 0.95854 D58 2.95599 0.00000 0.00000 -0.00027 -0.00027 2.95572 D59 0.57016 0.00000 0.00000 -0.00107 -0.00107 0.56909 D60 2.75102 0.00000 0.00000 -0.00113 -0.00113 2.74989 D61 -1.53497 0.00000 0.00000 -0.00114 -0.00114 -1.53611 D62 -3.01222 0.00000 0.00000 0.00011 0.00011 -3.01211 D63 -0.83135 0.00000 0.00000 0.00005 0.00005 -0.83130 D64 1.16584 0.00000 0.00000 0.00003 0.00003 1.16587 D65 -1.13881 0.00001 0.00000 -0.00005 -0.00005 -1.13886 D66 1.76029 0.00000 0.00000 -0.00035 -0.00035 1.75995 D67 -2.99584 0.00000 0.00000 -0.00051 -0.00051 -2.99634 D68 -0.09674 -0.00001 0.00000 -0.00080 -0.00080 -0.09754 D69 0.60035 0.00000 0.00000 0.00061 0.00061 0.60096 D70 -2.78373 0.00000 0.00000 0.00031 0.00031 -2.78342 D71 -2.95593 0.00000 0.00000 0.00004 0.00004 -2.95589 D72 -0.95877 0.00000 0.00000 0.00006 0.00006 -0.95871 D73 1.22215 0.00000 0.00000 -0.00002 -0.00002 1.22212 D74 1.53658 0.00000 0.00000 -0.00074 -0.00074 1.53584 D75 -2.74945 0.00000 0.00000 -0.00072 -0.00072 -2.75017 D76 -0.56853 0.00000 0.00000 -0.00080 -0.00080 -0.56934 D77 -1.16640 0.00001 0.00000 0.00033 0.00033 -1.16607 D78 0.83076 0.00001 0.00000 0.00035 0.00035 0.83111 D79 3.01168 0.00001 0.00000 0.00027 0.00027 3.01195 D80 0.00071 -0.00001 0.00000 -0.00070 -0.00070 0.00001 D81 2.90041 0.00000 0.00000 -0.00032 -0.00032 2.90009 D82 -2.89964 0.00000 0.00000 -0.00041 -0.00041 -2.90006 D83 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00002 D84 1.77094 0.00000 0.00000 0.00021 0.00021 1.77115 D85 -2.49251 0.00001 0.00000 0.00018 0.00018 -2.49234 D86 -0.42071 0.00001 0.00000 0.00028 0.00028 -0.42043 D87 -0.00082 0.00000 0.00000 0.00098 0.00098 0.00016 D88 -2.16093 0.00000 0.00000 0.00113 0.00113 -2.15981 D89 2.08824 0.00000 0.00000 0.00113 0.00113 2.08937 D90 -2.08993 0.00000 0.00000 0.00093 0.00093 -2.08900 D91 2.03314 0.00000 0.00000 0.00109 0.00109 2.03422 D92 -0.00088 0.00000 0.00000 0.00109 0.00109 0.00021 D93 2.15939 0.00000 0.00000 0.00078 0.00078 2.16018 D94 -0.00072 0.00000 0.00000 0.00094 0.00094 0.00021 D95 -2.03474 0.00000 0.00000 0.00094 0.00094 -2.03380 D96 -1.76972 0.00000 0.00000 -0.00168 -0.00168 -1.77139 D97 0.42191 0.00000 0.00000 -0.00177 -0.00177 0.42014 D98 2.49383 0.00000 0.00000 -0.00177 -0.00177 2.49207 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004165 0.001800 NO RMS Displacement 0.000608 0.001200 YES Predicted change in Energy=-1.509662D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.431499 -0.000876 0.334830 2 6 0 0.739946 0.695154 -0.997765 3 6 0 0.739603 -0.694065 -0.998799 4 1 0 2.264049 -0.001647 1.420662 5 1 0 0.460151 1.345838 -1.809453 6 1 0 0.459513 -1.343382 -1.811480 7 1 0 3.508237 -0.000981 0.119805 8 8 0 1.823405 1.147638 -0.248405 9 8 0 1.822839 -1.148210 -0.250121 10 6 0 -1.175854 1.364703 0.117496 11 6 0 -1.176380 -1.364353 0.115418 12 6 0 -2.118590 -0.702936 -0.657522 13 6 0 -2.118321 0.704818 -0.656443 14 1 0 -1.073385 2.444925 0.024248 15 1 0 -1.074326 -2.444473 0.020549 16 1 0 -2.684301 -1.242761 -1.414459 17 1 0 -2.683843 1.246019 -1.412539 18 6 0 -0.729506 -0.780002 1.439967 19 1 0 -1.419045 -1.143206 2.214675 20 1 0 0.253310 -1.184907 1.705199 21 6 0 -0.729085 0.778174 1.441116 22 1 0 0.254001 1.182167 1.706733 23 1 0 -1.418264 1.140614 2.216501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263099 0.000000 3 C 2.263093 1.389220 0.000000 4 H 1.098668 2.942313 2.942307 0.000000 5 H 3.209018 1.077271 2.212794 3.937436 0.000000 6 H 3.209002 2.212782 1.077270 3.937428 2.689221 7 H 1.097999 3.065454 3.065449 1.800065 3.850557 8 O 1.424438 1.392898 2.264860 2.073839 2.081974 9 O 1.424433 2.264866 1.392899 2.073834 3.241714 10 C 3.863292 2.315683 3.025495 3.924039 2.527845 11 C 3.863159 3.025400 2.315547 3.923924 3.705199 12 C 4.709666 3.200257 2.878510 4.900834 3.489173 13 C 4.709722 2.878591 3.200284 4.900880 2.896353 14 H 4.285162 2.719260 3.766539 4.367396 2.631004 15 H 4.284944 3.766404 2.719069 4.367202 4.479953 16 H 5.547405 3.956591 3.492415 5.836475 4.091998 17 H 5.547500 3.492537 3.956651 5.836551 3.170521 18 C 3.438069 3.205918 2.848377 3.093150 4.061184 19 H 4.434571 4.284924 3.897166 3.936850 5.091201 20 H 2.832728 3.328281 2.790880 2.350348 4.335923 21 C 3.438034 2.848347 3.205888 3.093119 3.507524 22 H 2.832526 2.790633 3.328057 2.350222 3.526024 23 H 4.434451 3.897153 4.284926 3.936692 4.447343 6 7 8 9 10 6 H 0.000000 7 H 3.850535 0.000000 8 O 3.241694 2.072092 0.000000 9 O 2.081968 2.072087 2.295848 0.000000 10 C 3.705279 4.879119 3.029283 3.929635 0.000000 11 C 2.527750 4.878979 3.929526 3.029134 2.729057 12 C 2.896274 5.723475 4.373937 3.987368 2.400945 13 C 3.489192 5.723537 3.987454 4.373963 1.386606 14 H 4.480060 5.194502 3.185701 4.623203 1.089071 15 H 2.630854 5.194265 4.623034 3.185455 3.811761 16 H 3.170381 6.499502 5.233842 4.656065 3.379522 17 H 4.092045 6.499611 4.656197 5.233902 2.151540 18 C 3.507574 4.506459 3.617147 3.083252 2.558890 19 H 4.447356 5.474602 4.672067 4.072475 3.278248 20 H 3.526281 3.809160 3.423818 2.507597 3.326232 21 C 4.061175 4.506422 3.083211 3.617119 1.515120 22 H 4.335718 3.808967 2.507347 3.423622 2.145571 23 H 5.091258 5.474466 4.072374 4.672011 2.124805 11 12 13 14 15 11 C 0.000000 12 C 1.386603 0.000000 13 C 2.400935 1.407755 0.000000 14 H 3.811760 3.386192 2.140842 0.000000 15 H 1.089070 2.140845 3.386189 4.889399 0.000000 16 H 2.151543 1.088299 2.165176 4.273635 2.468883 17 H 3.379517 2.165176 1.088299 2.468868 4.273642 18 C 1.515121 2.516933 2.920348 3.538738 2.214523 19 H 2.124776 2.988765 3.485326 4.218072 2.574163 20 H 2.145604 3.382404 3.843572 4.214427 2.487401 21 C 2.558900 2.920393 2.516965 2.214524 3.538736 22 H 3.326114 3.843501 3.382362 2.487422 4.214283 23 H 3.278401 3.485561 2.988947 2.574129 4.218215 16 17 18 19 20 16 H 0.000000 17 H 2.488781 0.000000 18 C 3.490433 4.007616 0.000000 19 H 3.844659 4.523803 1.098887 0.000000 20 H 4.285461 4.925095 1.095547 1.748736 0.000000 21 C 4.007663 3.490459 1.558177 2.183149 2.211002 22 H 4.925012 4.285424 2.211009 2.909373 2.367075 23 H 4.524069 3.844831 2.183153 2.283821 2.909233 21 22 23 21 C 0.000000 22 H 1.095546 0.000000 23 H 1.098886 1.748731 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 2.404116 0.000043 0.418654 2 6 0 0.758504 0.694552 -0.971036 3 6 0 0.758508 -0.694668 -0.970929 4 1 0 2.199991 0.000121 1.498193 5 1 0 0.506211 1.344498 -1.792273 6 1 0 0.506245 -1.344722 -1.792090 7 1 0 3.487519 0.000032 0.240216 8 8 0 1.815865 1.147924 -0.185791 9 8 0 1.815871 -1.147925 -0.185622 10 6 0 -1.194113 1.364533 0.078153 11 6 0 -1.193957 -1.364523 0.078322 12 6 0 -2.109600 -0.703979 -0.726630 13 6 0 -2.109684 0.703775 -0.726710 14 1 0 -1.088788 2.444704 -0.012467 15 1 0 -1.088507 -2.444695 -0.012141 16 1 0 -2.649233 -1.244568 -1.501843 17 1 0 -2.649398 1.244213 -1.501972 18 6 0 -0.792326 -0.778973 1.416759 19 1 0 -1.507622 -1.141714 2.167973 20 1 0 0.181036 -1.183412 1.715456 21 6 0 -0.792293 0.779204 1.416629 22 1 0 0.181144 1.183663 1.715050 23 1 0 -1.507415 1.142107 2.167930 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100660 1.0127442 0.9486831 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5336677920 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\Labs\TS Comp\Gaussian Files\Exercise 2 (cyclohexadiene-oxozole)\Exo TS\unfrozen-TS-B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000459 -0.000042 -0.000110 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=0.50D-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 0.000001782 0.000000509 -0.000000619 2 6 0.000000114 0.000002267 -0.000001183 3 6 -0.000005864 -0.000002536 0.000000004 4 1 -0.000000914 0.000000298 -0.000001790 5 1 -0.000001124 -0.000000173 0.000000745 6 1 -0.000000715 -0.000000422 -0.000000285 7 1 -0.000000378 0.000000406 -0.000000215 8 8 0.000001278 0.000001973 0.000001005 9 8 0.000002536 -0.000001513 -0.000000194 10 6 -0.000001746 -0.000003601 -0.000000946 11 6 0.000002302 0.000000504 -0.000000016 12 6 -0.000002117 0.000000051 0.000000374 13 6 0.000002444 0.000001407 0.000003599 14 1 0.000000799 -0.000000233 -0.000001770 15 1 -0.000000736 -0.000000039 -0.000001397 16 1 0.000000669 0.000000288 -0.000000401 17 1 0.000000878 -0.000000145 -0.000000729 18 6 -0.000000207 -0.000000014 0.000002872 19 1 0.000000709 -0.000000358 0.000000982 20 1 0.000000226 -0.000001137 -0.000001556 21 6 -0.000000112 0.000000958 -0.000000049 22 1 0.000000752 0.000001024 0.000001359 23 1 -0.000000576 0.000000487 0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005864 RMS 0.000001467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003564 RMS 0.000000668 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03853 0.00091 0.00105 0.00219 0.00479 Eigenvalues --- 0.00514 0.01369 0.01409 0.01474 0.01492 Eigenvalues --- 0.01786 0.01988 0.02301 0.02350 0.02528 Eigenvalues --- 0.02898 0.03115 0.03309 0.03338 0.03731 Eigenvalues --- 0.04110 0.04285 0.04726 0.04989 0.05274 Eigenvalues --- 0.05289 0.05448 0.05453 0.06142 0.06463 Eigenvalues --- 0.08226 0.08331 0.08880 0.09351 0.11188 Eigenvalues --- 0.11771 0.12157 0.12719 0.15486 0.16206 Eigenvalues --- 0.16908 0.18914 0.23055 0.23912 0.25531 Eigenvalues --- 0.26020 0.27571 0.28225 0.29803 0.30385 Eigenvalues --- 0.30980 0.32067 0.33295 0.33996 0.35160 Eigenvalues --- 0.35183 0.36042 0.36145 0.38807 0.38923 Eigenvalues --- 0.40743 0.40982 0.43196 Eigenvectors required to have negative eigenvalues: R11 R8 D16 D14 D35 1 0.56519 0.56487 -0.17139 0.17096 0.15006 D23 R5 D19 D15 D54 1 -0.14973 -0.13089 -0.11633 0.11599 0.10642 RFO step: Lambda0=6.174347145D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006239 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R2 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R3 2.69180 0.00000 0.00000 0.00000 0.00000 2.69179 R4 2.69179 0.00000 0.00000 0.00001 0.00001 2.69180 R5 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R6 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R7 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R8 4.37601 0.00000 0.00000 -0.00010 -0.00010 4.37590 R9 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 R10 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R11 4.37575 0.00000 0.00000 0.00012 0.00012 4.37587 R12 4.44151 0.00000 0.00000 -0.00035 -0.00035 4.44116 R13 4.44128 0.00000 0.00000 -0.00004 -0.00004 4.44124 R14 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62029 R15 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R16 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R17 2.62030 0.00000 0.00000 0.00000 0.00000 2.62030 R18 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R19 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R20 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R21 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R22 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R23 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R24 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R25 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R26 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R27 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 A1 1.92091 0.00000 0.00000 0.00001 0.00001 1.92092 A2 1.91789 0.00000 0.00000 -0.00001 -0.00001 1.91788 A3 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A4 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A5 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A6 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A7 2.21854 0.00000 0.00000 -0.00001 -0.00001 2.21853 A8 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A9 1.86428 0.00000 0.00000 0.00001 0.00001 1.86429 A10 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A11 1.54416 0.00000 0.00000 -0.00001 -0.00001 1.54414 A12 1.86554 0.00000 0.00000 0.00002 0.00002 1.86556 A13 2.21851 0.00000 0.00000 0.00002 0.00002 2.21853 A14 1.90228 0.00000 0.00000 -0.00001 -0.00001 1.90228 A15 1.86431 0.00000 0.00000 -0.00001 -0.00001 1.86430 A16 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A17 1.54419 0.00000 0.00000 -0.00004 -0.00004 1.54414 A18 1.86552 0.00000 0.00000 0.00005 0.00005 1.86556 A19 1.82388 0.00000 0.00000 0.00007 0.00007 1.82395 A20 1.82378 0.00000 0.00000 0.00017 0.00017 1.82395 A21 1.05546 0.00000 0.00000 0.00006 0.00006 1.05552 A22 1.86546 0.00000 0.00000 -0.00001 -0.00001 1.86544 A23 1.86546 0.00000 0.00000 -0.00001 -0.00001 1.86544 A24 1.72734 0.00000 0.00000 0.00000 0.00000 1.72735 A25 1.73930 0.00000 0.00000 -0.00005 -0.00005 1.73925 A26 1.63570 0.00000 0.00000 0.00008 0.00008 1.63578 A27 2.08082 0.00000 0.00000 0.00000 0.00000 2.08082 A28 2.09879 0.00000 0.00000 -0.00002 -0.00002 2.09877 A29 2.01643 0.00000 0.00000 0.00001 0.00001 2.01643 A30 1.72738 0.00000 0.00000 -0.00003 -0.00003 1.72735 A31 1.73923 0.00000 0.00000 0.00000 0.00000 1.73924 A32 1.63582 0.00000 0.00000 -0.00004 -0.00004 1.63578 A33 2.08082 0.00000 0.00000 -0.00001 -0.00001 2.08081 A34 2.09875 0.00000 0.00000 0.00003 0.00003 2.09877 A35 2.01642 0.00000 0.00000 0.00001 0.00001 2.01644 A36 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A37 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A38 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A39 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A40 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A41 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A42 1.87944 0.00000 0.00000 0.00003 0.00003 1.87947 A43 1.91102 0.00000 0.00000 -0.00002 -0.00002 1.91100 A44 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96751 A45 1.84428 0.00000 0.00000 -0.00001 -0.00001 1.84427 A46 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A47 1.94891 0.00000 0.00000 0.00001 0.00001 1.94892 A48 2.15568 0.00000 0.00000 0.00003 0.00003 2.15571 A49 1.96751 0.00000 0.00000 0.00000 0.00000 1.96752 A50 1.91098 0.00000 0.00000 0.00002 0.00002 1.91100 A51 1.87949 0.00000 0.00000 -0.00003 -0.00003 1.87946 A52 1.94892 0.00000 0.00000 0.00000 0.00000 1.94892 A53 1.90729 0.00000 0.00000 0.00000 0.00000 1.90728 A54 1.84427 0.00000 0.00000 0.00000 0.00000 1.84428 A55 2.15581 0.00000 0.00000 -0.00013 -0.00013 2.15568 D1 -2.59459 0.00000 0.00000 0.00005 0.00005 -2.59454 D2 2.59458 0.00000 0.00000 -0.00005 -0.00005 2.59453 D3 1.57640 0.00000 0.00000 0.00005 0.00005 1.57644 D4 0.48238 0.00000 0.00000 -0.00005 -0.00005 0.48233 D5 -0.48239 0.00000 0.00000 0.00006 0.00006 -0.48233 D6 -1.57641 0.00000 0.00000 -0.00005 -0.00005 -1.57645 D7 -1.92740 0.00000 0.00000 0.00016 0.00016 -1.92725 D8 2.24072 0.00000 0.00000 0.00015 0.00015 2.24087 D9 0.15820 0.00000 0.00000 0.00015 0.00015 0.15835 D10 1.92740 0.00000 0.00000 -0.00016 -0.00016 1.92724 D11 -2.24072 0.00000 0.00000 -0.00016 -0.00016 -2.24088 D12 -0.15820 0.00000 0.00000 -0.00015 -0.00015 -0.15835 D13 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D14 2.50767 0.00000 0.00000 -0.00003 -0.00003 2.50764 D15 -1.76582 0.00000 0.00000 0.00002 0.00002 -1.76580 D16 -2.50763 0.00000 0.00000 -0.00002 -0.00002 -2.50765 D17 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D18 2.00970 0.00000 0.00000 0.00004 0.00004 2.00974 D19 1.76584 0.00000 0.00000 -0.00005 -0.00005 1.76579 D20 -2.00972 0.00000 0.00000 -0.00004 -0.00004 -2.00976 D21 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D22 -0.09880 0.00000 0.00000 -0.00009 -0.00009 -0.09889 D23 -2.69569 0.00000 0.00000 -0.00007 -0.00007 -2.69576 D24 1.91010 0.00000 0.00000 -0.00007 -0.00007 1.91003 D25 -0.98648 0.00000 0.00000 -0.00003 -0.00003 -0.98651 D26 -3.11374 0.00000 0.00000 -0.00001 -0.00001 -3.11376 D27 1.13278 0.00000 0.00000 -0.00003 -0.00003 1.13275 D28 1.25626 0.00000 0.00000 -0.00003 -0.00003 1.25623 D29 -0.87100 0.00000 0.00000 -0.00002 -0.00002 -0.87102 D30 -2.90767 0.00000 0.00000 -0.00004 -0.00004 -2.90771 D31 -3.02074 0.00000 0.00000 -0.00005 -0.00005 -3.02079 D32 1.13518 0.00000 0.00000 -0.00003 -0.00003 1.13515 D33 -0.90149 0.00000 0.00000 -0.00005 -0.00005 -0.90153 D34 0.09881 0.00000 0.00000 0.00010 0.00010 0.09891 D35 2.69566 0.00000 0.00000 0.00012 0.00012 2.69578 D36 -1.91011 0.00000 0.00000 0.00009 0.00009 -1.91002 D37 0.98653 0.00000 0.00000 -0.00001 -0.00001 0.98652 D38 3.11379 0.00000 0.00000 -0.00003 -0.00003 3.11376 D39 -1.13272 0.00000 0.00000 -0.00002 -0.00002 -1.13274 D40 -1.25621 0.00000 0.00000 -0.00001 -0.00001 -1.25622 D41 0.87106 0.00000 0.00000 -0.00003 -0.00003 0.87103 D42 2.90773 0.00000 0.00000 -0.00002 -0.00002 2.90771 D43 3.02080 0.00000 0.00000 0.00000 0.00000 3.02080 D44 -1.13512 0.00000 0.00000 -0.00002 -0.00002 -1.13514 D45 0.90155 0.00000 0.00000 -0.00001 -0.00001 0.90154 D46 -1.26756 0.00000 0.00000 -0.00019 -0.00019 -1.26776 D47 0.45444 0.00000 0.00000 -0.00002 -0.00002 0.45442 D48 1.26784 0.00000 0.00000 -0.00009 -0.00009 1.26776 D49 -0.45433 0.00000 0.00000 -0.00010 -0.00010 -0.45442 D50 1.13877 0.00000 0.00000 0.00005 0.00005 1.13882 D51 -1.76005 0.00000 0.00000 0.00010 0.00010 -1.75995 D52 2.99631 0.00000 0.00000 -0.00001 -0.00001 2.99630 D53 0.09750 0.00000 0.00000 0.00004 0.00004 0.09754 D54 -0.60090 0.00000 0.00000 -0.00004 -0.00004 -0.60094 D55 2.78347 0.00000 0.00000 0.00001 0.00001 2.78349 D56 -1.22227 0.00000 0.00000 0.00008 0.00008 -1.22218 D57 0.95854 0.00000 0.00000 0.00011 0.00011 0.95865 D58 2.95572 0.00000 0.00000 0.00011 0.00011 2.95582 D59 0.56909 0.00000 0.00000 0.00013 0.00013 0.56922 D60 2.74989 0.00000 0.00000 0.00015 0.00015 2.75005 D61 -1.53611 0.00000 0.00000 0.00015 0.00015 -1.53596 D62 -3.01211 0.00000 0.00000 0.00011 0.00011 -3.01201 D63 -0.83130 0.00000 0.00000 0.00013 0.00013 -0.83118 D64 1.16587 0.00000 0.00000 0.00013 0.00013 1.16600 D65 -1.13886 0.00000 0.00000 0.00002 0.00002 -1.13883 D66 1.75995 0.00000 0.00000 -0.00002 -0.00002 1.75993 D67 -2.99634 0.00000 0.00000 0.00004 0.00004 -2.99630 D68 -0.09754 0.00000 0.00000 0.00000 0.00000 -0.09754 D69 0.60096 0.00000 0.00000 -0.00003 -0.00003 0.60093 D70 -2.78342 0.00000 0.00000 -0.00007 -0.00007 -2.78349 D71 -2.95589 0.00000 0.00000 0.00009 0.00009 -2.95580 D72 -0.95871 0.00000 0.00000 0.00008 0.00008 -0.95863 D73 1.22212 0.00000 0.00000 0.00007 0.00007 1.22220 D74 1.53584 0.00000 0.00000 0.00014 0.00014 1.53598 D75 -2.75017 0.00000 0.00000 0.00014 0.00014 -2.75003 D76 -0.56934 0.00000 0.00000 0.00013 0.00013 -0.56921 D77 -1.16607 0.00000 0.00000 0.00008 0.00008 -1.16599 D78 0.83111 0.00000 0.00000 0.00007 0.00007 0.83119 D79 3.01195 0.00000 0.00000 0.00006 0.00006 3.01201 D80 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D81 2.90009 0.00000 0.00000 -0.00006 -0.00006 2.90003 D82 -2.90006 0.00000 0.00000 0.00003 0.00003 -2.90002 D83 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D84 1.77115 0.00000 0.00000 0.00010 0.00010 1.77124 D85 -2.49234 0.00000 0.00000 0.00011 0.00011 -2.49223 D86 -0.42043 0.00000 0.00000 0.00012 0.00012 -0.42031 D87 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D88 -2.15981 0.00000 0.00000 -0.00020 -0.00020 -2.16000 D89 2.08937 0.00000 0.00000 -0.00020 -0.00020 2.08917 D90 -2.08900 0.00000 0.00000 -0.00019 -0.00019 -2.08919 D91 2.03422 0.00000 0.00000 -0.00023 -0.00023 2.03400 D92 0.00021 0.00000 0.00000 -0.00023 -0.00023 -0.00002 D93 2.16018 0.00000 0.00000 -0.00019 -0.00019 2.15998 D94 0.00021 0.00000 0.00000 -0.00023 -0.00023 -0.00001 D95 -2.03380 0.00000 0.00000 -0.00023 -0.00023 -2.03403 D96 -1.77139 0.00000 0.00000 0.00015 0.00015 -1.77125 D97 0.42014 0.00000 0.00000 0.00017 0.00017 0.42031 D98 2.49207 0.00000 0.00000 0.00016 0.00016 2.49223 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000279 0.001800 YES RMS Displacement 0.000062 0.001200 YES Predicted change in Energy=-1.230228D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0987 -DE/DX = 0.0 ! ! R2 R(1,7) 1.098 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4244 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4244 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3892 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0773 -DE/DX = 0.0 ! ! R7 R(2,8) 1.3929 -DE/DX = 0.0 ! ! R8 R(2,10) 2.3157 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0773 -DE/DX = 0.0 ! ! R10 R(3,9) 1.3929 -DE/DX = 0.0 ! ! R11 R(3,11) 2.3155 -DE/DX = 0.0 ! ! R12 R(4,20) 2.3503 -DE/DX = 0.0 ! ! R13 R(4,22) 2.3502 -DE/DX = 0.0 ! ! R14 R(10,13) 1.3866 -DE/DX = 0.0 ! ! R15 R(10,14) 1.0891 -DE/DX = 0.0 ! ! R16 R(10,21) 1.5151 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3866 -DE/DX = 0.0 ! ! R18 R(11,15) 1.0891 -DE/DX = 0.0 ! ! R19 R(11,18) 1.5151 -DE/DX = 0.0 ! ! R20 R(12,13) 1.4078 -DE/DX = 0.0 ! ! R21 R(12,16) 1.0883 -DE/DX = 0.0 ! ! R22 R(13,17) 1.0883 -DE/DX = 0.0 ! ! R23 R(18,19) 1.0989 -DE/DX = 0.0 ! ! R24 R(18,20) 1.0955 -DE/DX = 0.0 ! ! R25 R(18,21) 1.5582 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0955 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0989 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.0601 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.887 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.887 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.7872 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.7873 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.3907 -DE/DX = 0.0 ! ! A7 A(3,2,5) 127.1128 -DE/DX = 0.0 ! ! A8 A(3,2,8) 108.9924 -DE/DX = 0.0 ! ! A9 A(3,2,10) 106.8155 -DE/DX = 0.0 ! ! A10 A(5,2,8) 114.2782 -DE/DX = 0.0 ! ! A11 A(5,2,10) 88.4736 -DE/DX = 0.0 ! ! A12 A(8,2,10) 106.8877 -DE/DX = 0.0 ! ! A13 A(2,3,6) 127.1115 -DE/DX = 0.0 ! ! A14 A(2,3,9) 108.9929 -DE/DX = 0.0 ! ! A15 A(2,3,11) 106.8171 -DE/DX = 0.0 ! ! A16 A(6,3,9) 114.2777 -DE/DX = 0.0 ! ! A17 A(6,3,11) 88.4753 -DE/DX = 0.0 ! ! A18 A(9,3,11) 106.8862 -DE/DX = 0.0 ! ! A19 A(1,4,20) 104.5006 -DE/DX = 0.0 ! ! A20 A(1,4,22) 104.4951 -DE/DX = 0.0 ! ! A21 A(20,4,22) 60.4732 -DE/DX = 0.0 ! ! A22 A(1,8,2) 106.8829 -DE/DX = 0.0 ! ! A23 A(1,9,3) 106.8827 -DE/DX = 0.0 ! ! A24 A(2,10,13) 98.9694 -DE/DX = 0.0 ! ! A25 A(2,10,14) 99.6547 -DE/DX = 0.0 ! ! A26 A(2,10,21) 93.7186 -DE/DX = 0.0 ! ! A27 A(13,10,14) 119.2219 -DE/DX = 0.0 ! ! A28 A(13,10,21) 120.2519 -DE/DX = 0.0 ! ! A29 A(14,10,21) 115.5328 -DE/DX = 0.0 ! ! A30 A(3,11,12) 98.9715 -DE/DX = 0.0 ! ! A31 A(3,11,15) 99.6506 -DE/DX = 0.0 ! ! A32 A(3,11,18) 93.7254 -DE/DX = 0.0 ! ! A33 A(12,11,15) 119.2225 -DE/DX = 0.0 ! ! A34 A(12,11,18) 120.2494 -DE/DX = 0.0 ! ! A35 A(15,11,18) 115.5326 -DE/DX = 0.0 ! ! A36 A(11,12,13) 118.4537 -DE/DX = 0.0 ! ! A37 A(11,12,16) 120.2862 -DE/DX = 0.0 ! ! A38 A(13,12,16) 119.7792 -DE/DX = 0.0 ! ! A39 A(10,13,12) 118.4543 -DE/DX = 0.0 ! ! A40 A(10,13,17) 120.2857 -DE/DX = 0.0 ! ! A41 A(12,13,17) 119.7792 -DE/DX = 0.0 ! ! A42 A(11,18,19) 107.6843 -DE/DX = 0.0 ! ! A43 A(11,18,20) 109.4933 -DE/DX = 0.0 ! ! A44 A(11,18,21) 112.7309 -DE/DX = 0.0 ! ! A45 A(19,18,20) 105.6693 -DE/DX = 0.0 ! ! A46 A(19,18,21) 109.2791 -DE/DX = 0.0 ! ! A47 A(20,18,21) 111.6645 -DE/DX = 0.0 ! ! A48 A(4,20,18) 123.5112 -DE/DX = 0.0 ! ! A49 A(10,21,18) 112.7303 -DE/DX = 0.0 ! ! A50 A(10,21,22) 109.491 -DE/DX = 0.0 ! ! A51 A(10,21,23) 107.6867 -DE/DX = 0.0 ! ! A52 A(18,21,22) 111.6651 -DE/DX = 0.0 ! ! A53 A(18,21,23) 109.2794 -DE/DX = 0.0 ! ! A54 A(22,21,23) 105.669 -DE/DX = 0.0 ! ! A55 A(4,22,21) 123.5186 -DE/DX = 0.0 ! ! D1 D(7,1,4,20) -148.659 -DE/DX = 0.0 ! ! D2 D(7,1,4,22) 148.6584 -DE/DX = 0.0 ! ! D3 D(8,1,4,20) 90.3209 -DE/DX = 0.0 ! ! D4 D(8,1,4,22) 27.6383 -DE/DX = 0.0 ! ! D5 D(9,1,4,20) -27.6389 -DE/DX = 0.0 ! ! D6 D(9,1,4,22) -90.3214 -DE/DX = 0.0 ! ! D7 D(4,1,8,2) -110.4321 -DE/DX = 0.0 ! ! D8 D(7,1,8,2) 128.3839 -DE/DX = 0.0 ! ! D9 D(9,1,8,2) 9.064 -DE/DX = 0.0 ! ! D10 D(4,1,9,3) 110.432 -DE/DX = 0.0 ! ! D11 D(7,1,9,3) -128.384 -DE/DX = 0.0 ! ! D12 D(8,1,9,3) -9.0641 -DE/DX = 0.0 ! ! D13 D(5,2,3,6) 0.0021 -DE/DX = 0.0 ! ! D14 D(5,2,3,9) 143.6786 -DE/DX = 0.0 ! ! D15 D(5,2,3,11) -101.1739 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) -143.6767 -DE/DX = 0.0 ! ! D17 D(8,2,3,9) -0.0002 -DE/DX = 0.0 ! ! D18 D(8,2,3,11) 115.1472 -DE/DX = 0.0 ! ! D19 D(10,2,3,6) 101.1751 -DE/DX = 0.0 ! ! D20 D(10,2,3,9) -115.1483 -DE/DX = 0.0 ! ! D21 D(10,2,3,11) -0.0009 -DE/DX = 0.0 ! ! D22 D(3,2,8,1) -5.661 -DE/DX = 0.0 ! ! D23 D(5,2,8,1) -154.4518 -DE/DX = 0.0 ! ! D24 D(10,2,8,1) 109.4405 -DE/DX = 0.0 ! ! D25 D(3,2,10,13) -56.5211 -DE/DX = 0.0 ! ! D26 D(3,2,10,14) -178.4043 -DE/DX = 0.0 ! ! D27 D(3,2,10,21) 64.9033 -DE/DX = 0.0 ! ! D28 D(5,2,10,13) 71.9785 -DE/DX = 0.0 ! ! D29 D(5,2,10,14) -49.9047 -DE/DX = 0.0 ! ! D30 D(5,2,10,21) -166.5971 -DE/DX = 0.0 ! ! D31 D(8,2,10,13) -173.0757 -DE/DX = 0.0 ! ! D32 D(8,2,10,14) 65.041 -DE/DX = 0.0 ! ! D33 D(8,2,10,21) -51.6513 -DE/DX = 0.0 ! ! D34 D(2,3,9,1) 5.6613 -DE/DX = 0.0 ! ! D35 D(6,3,9,1) 154.4498 -DE/DX = 0.0 ! ! D36 D(11,3,9,1) -109.4415 -DE/DX = 0.0 ! ! D37 D(2,3,11,12) 56.5239 -DE/DX = 0.0 ! ! D38 D(2,3,11,15) 178.4071 -DE/DX = 0.0 ! ! D39 D(2,3,11,18) -64.8999 -DE/DX = 0.0 ! ! D40 D(6,3,11,12) -71.9753 -DE/DX = 0.0 ! ! D41 D(6,3,11,15) 49.9079 -DE/DX = 0.0 ! ! D42 D(6,3,11,18) 166.6009 -DE/DX = 0.0 ! ! D43 D(9,3,11,12) 173.0791 -DE/DX = 0.0 ! ! D44 D(9,3,11,15) -65.0377 -DE/DX = 0.0 ! ! D45 D(9,3,11,18) 51.6553 -DE/DX = 0.0 ! ! D46 D(1,4,20,18) -72.626 -DE/DX = 0.0 ! ! D47 D(22,4,20,18) 26.0378 -DE/DX = 0.0 ! ! D48 D(1,4,22,21) 72.6422 -DE/DX = 0.0 ! ! D49 D(20,4,22,21) -26.031 -DE/DX = 0.0 ! ! D50 D(2,10,13,12) 65.2466 -DE/DX = 0.0 ! ! D51 D(2,10,13,17) -100.8433 -DE/DX = 0.0 ! ! D52 D(14,10,13,12) 171.6762 -DE/DX = 0.0 ! ! D53 D(14,10,13,17) 5.5863 -DE/DX = 0.0 ! ! D54 D(21,10,13,12) -34.4288 -DE/DX = 0.0 ! ! D55 D(21,10,13,17) 159.4813 -DE/DX = 0.0 ! ! D56 D(2,10,21,18) -70.0308 -DE/DX = 0.0 ! ! D57 D(2,10,21,22) 54.9203 -DE/DX = 0.0 ! ! D58 D(2,10,21,23) 169.3501 -DE/DX = 0.0 ! ! D59 D(13,10,21,18) 32.6062 -DE/DX = 0.0 ! ! D60 D(13,10,21,22) 157.5573 -DE/DX = 0.0 ! ! D61 D(13,10,21,23) -88.0129 -DE/DX = 0.0 ! ! D62 D(14,10,21,18) -172.5813 -DE/DX = 0.0 ! ! D63 D(14,10,21,22) -47.6302 -DE/DX = 0.0 ! ! D64 D(14,10,21,23) 66.7996 -DE/DX = 0.0 ! ! D65 D(3,11,12,13) -65.2517 -DE/DX = 0.0 ! ! D66 D(3,11,12,16) 100.8376 -DE/DX = 0.0 ! ! D67 D(15,11,12,13) -171.6779 -DE/DX = 0.0 ! ! D68 D(15,11,12,16) -5.5887 -DE/DX = 0.0 ! ! D69 D(18,11,12,13) 34.4324 -DE/DX = 0.0 ! ! D70 D(18,11,12,16) -159.4784 -DE/DX = 0.0 ! ! D71 D(3,11,18,19) -169.36 -DE/DX = 0.0 ! ! D72 D(3,11,18,20) -54.9299 -DE/DX = 0.0 ! ! D73 D(3,11,18,21) 70.0226 -DE/DX = 0.0 ! ! D74 D(12,11,18,19) 87.9969 -DE/DX = 0.0 ! ! D75 D(12,11,18,20) -157.573 -DE/DX = 0.0 ! ! D76 D(12,11,18,21) -32.6205 -DE/DX = 0.0 ! ! D77 D(15,11,18,19) -66.8107 -DE/DX = 0.0 ! ! D78 D(15,11,18,20) 47.6194 -DE/DX = 0.0 ! ! D79 D(15,11,18,21) 172.5718 -DE/DX = 0.0 ! ! D80 D(11,12,13,10) 0.0007 -DE/DX = 0.0 ! ! D81 D(11,12,13,17) 166.1629 -DE/DX = 0.0 ! ! D82 D(16,12,13,10) -166.1609 -DE/DX = 0.0 ! ! D83 D(16,12,13,17) 0.0013 -DE/DX = 0.0 ! ! D84 D(11,18,20,4) 101.4794 -DE/DX = 0.0 ! ! D85 D(19,18,20,4) -142.8004 -DE/DX = 0.0 ! ! D86 D(21,18,20,4) -24.0886 -DE/DX = 0.0 ! ! D87 D(11,18,21,10) 0.0091 -DE/DX = 0.0 ! ! D88 D(11,18,21,22) -123.7477 -DE/DX = 0.0 ! ! D89 D(11,18,21,23) 119.712 -DE/DX = 0.0 ! ! D90 D(19,18,21,10) -119.6909 -DE/DX = 0.0 ! ! D91 D(19,18,21,22) 116.5522 -DE/DX = 0.0 ! ! D92 D(19,18,21,23) 0.012 -DE/DX = 0.0 ! ! D93 D(20,18,21,10) 123.769 -DE/DX = 0.0 ! ! D94 D(20,18,21,22) 0.0122 -DE/DX = 0.0 ! ! D95 D(20,18,21,23) -116.5281 -DE/DX = 0.0 ! ! D96 D(10,21,22,4) -101.4934 -DE/DX = 0.0 ! ! D97 D(18,21,22,4) 24.0725 -DE/DX = 0.0 ! ! D98 D(23,21,22,4) 142.7849 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.431499 -0.000876 0.334830 2 6 0 0.739946 0.695154 -0.997765 3 6 0 0.739603 -0.694065 -0.998799 4 1 0 2.264049 -0.001647 1.420662 5 1 0 0.460151 1.345838 -1.809453 6 1 0 0.459513 -1.343382 -1.811480 7 1 0 3.508237 -0.000981 0.119805 8 8 0 1.823405 1.147638 -0.248405 9 8 0 1.822839 -1.148210 -0.250121 10 6 0 -1.175854 1.364703 0.117496 11 6 0 -1.176380 -1.364353 0.115418 12 6 0 -2.118590 -0.702936 -0.657522 13 6 0 -2.118321 0.704818 -0.656443 14 1 0 -1.073385 2.444925 0.024248 15 1 0 -1.074326 -2.444473 0.020549 16 1 0 -2.684301 -1.242761 -1.414459 17 1 0 -2.683843 1.246019 -1.412539 18 6 0 -0.729506 -0.780002 1.439967 19 1 0 -1.419045 -1.143206 2.214675 20 1 0 0.253310 -1.184907 1.705199 21 6 0 -0.729085 0.778174 1.441116 22 1 0 0.254001 1.182167 1.706733 23 1 0 -1.418264 1.140614 2.216501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263099 0.000000 3 C 2.263093 1.389220 0.000000 4 H 1.098668 2.942313 2.942307 0.000000 5 H 3.209018 1.077271 2.212794 3.937436 0.000000 6 H 3.209002 2.212782 1.077270 3.937428 2.689221 7 H 1.097999 3.065454 3.065449 1.800065 3.850557 8 O 1.424438 1.392898 2.264860 2.073839 2.081974 9 O 1.424433 2.264866 1.392899 2.073834 3.241714 10 C 3.863292 2.315683 3.025495 3.924039 2.527845 11 C 3.863159 3.025400 2.315547 3.923924 3.705199 12 C 4.709666 3.200257 2.878510 4.900834 3.489173 13 C 4.709722 2.878591 3.200284 4.900880 2.896353 14 H 4.285162 2.719260 3.766539 4.367396 2.631004 15 H 4.284944 3.766404 2.719069 4.367202 4.479953 16 H 5.547405 3.956591 3.492415 5.836475 4.091998 17 H 5.547500 3.492537 3.956651 5.836551 3.170521 18 C 3.438069 3.205918 2.848377 3.093150 4.061184 19 H 4.434571 4.284924 3.897166 3.936850 5.091201 20 H 2.832728 3.328281 2.790880 2.350348 4.335923 21 C 3.438034 2.848347 3.205888 3.093119 3.507524 22 H 2.832526 2.790633 3.328057 2.350222 3.526024 23 H 4.434451 3.897153 4.284926 3.936692 4.447343 6 7 8 9 10 6 H 0.000000 7 H 3.850535 0.000000 8 O 3.241694 2.072092 0.000000 9 O 2.081968 2.072087 2.295848 0.000000 10 C 3.705279 4.879119 3.029283 3.929635 0.000000 11 C 2.527750 4.878979 3.929526 3.029134 2.729057 12 C 2.896274 5.723475 4.373937 3.987368 2.400945 13 C 3.489192 5.723537 3.987454 4.373963 1.386606 14 H 4.480060 5.194502 3.185701 4.623203 1.089071 15 H 2.630854 5.194265 4.623034 3.185455 3.811761 16 H 3.170381 6.499502 5.233842 4.656065 3.379522 17 H 4.092045 6.499611 4.656197 5.233902 2.151540 18 C 3.507574 4.506459 3.617147 3.083252 2.558890 19 H 4.447356 5.474602 4.672067 4.072475 3.278248 20 H 3.526281 3.809160 3.423818 2.507597 3.326232 21 C 4.061175 4.506422 3.083211 3.617119 1.515120 22 H 4.335718 3.808967 2.507347 3.423622 2.145571 23 H 5.091258 5.474466 4.072374 4.672011 2.124805 11 12 13 14 15 11 C 0.000000 12 C 1.386603 0.000000 13 C 2.400935 1.407755 0.000000 14 H 3.811760 3.386192 2.140842 0.000000 15 H 1.089070 2.140845 3.386189 4.889399 0.000000 16 H 2.151543 1.088299 2.165176 4.273635 2.468883 17 H 3.379517 2.165176 1.088299 2.468868 4.273642 18 C 1.515121 2.516933 2.920348 3.538738 2.214523 19 H 2.124776 2.988765 3.485326 4.218072 2.574163 20 H 2.145604 3.382404 3.843572 4.214427 2.487401 21 C 2.558900 2.920393 2.516965 2.214524 3.538736 22 H 3.326114 3.843501 3.382362 2.487422 4.214283 23 H 3.278401 3.485561 2.988947 2.574129 4.218215 16 17 18 19 20 16 H 0.000000 17 H 2.488781 0.000000 18 C 3.490433 4.007616 0.000000 19 H 3.844659 4.523803 1.098887 0.000000 20 H 4.285461 4.925095 1.095547 1.748736 0.000000 21 C 4.007663 3.490459 1.558177 2.183149 2.211002 22 H 4.925012 4.285424 2.211009 2.909373 2.367075 23 H 4.524069 3.844831 2.183153 2.283821 2.909233 21 22 23 21 C 0.000000 22 H 1.095546 0.000000 23 H 1.098886 1.748731 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 2.404116 0.000043 0.418654 2 6 0 0.758504 0.694552 -0.971036 3 6 0 0.758508 -0.694668 -0.970929 4 1 0 2.199991 0.000121 1.498193 5 1 0 0.506211 1.344498 -1.792273 6 1 0 0.506245 -1.344722 -1.792090 7 1 0 3.487519 0.000032 0.240216 8 8 0 1.815865 1.147924 -0.185791 9 8 0 1.815871 -1.147925 -0.185622 10 6 0 -1.194113 1.364533 0.078153 11 6 0 -1.193957 -1.364523 0.078322 12 6 0 -2.109600 -0.703979 -0.726630 13 6 0 -2.109684 0.703775 -0.726710 14 1 0 -1.088788 2.444704 -0.012467 15 1 0 -1.088507 -2.444695 -0.012141 16 1 0 -2.649233 -1.244568 -1.501843 17 1 0 -2.649398 1.244213 -1.501972 18 6 0 -0.792326 -0.778973 1.416759 19 1 0 -1.507622 -1.141714 2.167973 20 1 0 0.181036 -1.183412 1.715456 21 6 0 -0.792293 0.779204 1.416629 22 1 0 0.181144 1.183663 1.715050 23 1 0 -1.507415 1.142107 2.167930 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100660 1.0127442 0.9486831 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22888 0.23612 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50830 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81070 0.82847 Alpha virt. eigenvalues -- 0.84210 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89805 0.91385 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00794 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02724 1.09209 1.09920 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15186 1.18945 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36727 1.37045 1.39833 1.42706 1.43216 Alpha virt. eigenvalues -- 1.43860 1.47574 1.49204 1.52643 1.58529 Alpha virt. eigenvalues -- 1.63999 1.66109 1.72044 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93562 1.95825 1.97652 1.97837 Alpha virt. eigenvalues -- 1.98102 2.00054 2.01937 2.04159 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14082 2.16021 2.23012 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27989 2.29194 2.30960 2.31855 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52226 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76592 2.80389 2.86686 2.87994 2.94457 Alpha virt. eigenvalues -- 3.10577 3.13119 4.00623 4.10577 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36207 4.37018 4.44858 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S 0.00001 0.00002 0.99303 0.00001 0.00000 2 2S 0.00009 0.00034 0.04864 -0.00058 0.00000 3 2PX -0.00004 -0.00015 -0.00077 -0.00008 0.00000 4 2PY 0.00041 -0.00011 0.00000 0.00000 -0.00008 5 2PZ -0.00005 -0.00020 -0.00067 -0.00010 0.00000 6 3S -0.00075 -0.00276 -0.01350 0.00274 0.00000 7 3PX 0.00011 0.00041 0.00060 -0.00136 0.00000 8 3PY -0.00110 0.00030 0.00000 0.00000 -0.00025 9 3PZ 0.00015 0.00056 -0.00001 -0.00099 0.00000 10 4XX 0.00002 0.00008 -0.00875 0.00007 0.00000 11 4YY 0.00010 0.00037 -0.00875 0.00003 0.00000 12 4ZZ 0.00003 0.00010 -0.00878 0.00002 0.00000 13 4XY -0.00013 0.00003 0.00000 0.00000 -0.00002 14 4XZ 0.00003 0.00009 0.00006 0.00025 0.00000 15 4YZ -0.00016 0.00004 0.00000 0.00000 -0.00003 16 2 C 1S 0.00001 0.00000 -0.00012 0.70087 0.70353 17 2S 0.00024 0.00020 -0.00038 0.03454 0.03566 18 2PX 0.00025 0.00009 0.00006 0.00041 0.00036 19 2PY 0.00012 0.00009 0.00014 0.00024 -0.00010 20 2PZ 0.00019 0.00007 0.00002 0.00060 0.00067 21 3S -0.00208 -0.00087 0.00089 -0.00713 -0.01900 22 3PX -0.00109 -0.00017 0.00066 0.00005 -0.00024 23 3PY -0.00053 -0.00037 -0.00057 -0.00048 0.00480 24 3PZ -0.00097 -0.00006 0.00080 -0.00080 -0.00265 25 4XX 0.00012 0.00003 0.00007 -0.00638 -0.00612 26 4YY 0.00014 -0.00004 -0.00003 -0.00644 -0.00591 27 4ZZ 0.00007 0.00000 -0.00003 -0.00634 -0.00605 28 4XY 0.00006 0.00006 -0.00004 0.00009 -0.00002 29 4XZ 0.00007 0.00002 0.00018 0.00019 0.00019 30 4YZ 0.00005 0.00006 0.00000 -0.00007 -0.00001 31 3 C 1S -0.00001 0.00001 -0.00012 0.70319 -0.70121 32 2S -0.00010 0.00029 -0.00038 0.03466 -0.03555 33 2PX -0.00017 0.00021 0.00006 0.00041 -0.00036 34 2PY 0.00006 -0.00014 -0.00014 -0.00024 -0.00010 35 2PZ -0.00013 0.00016 0.00002 0.00060 -0.00067 36 3S 0.00135 -0.00181 0.00089 -0.00719 0.01898 37 3PX 0.00085 -0.00070 0.00066 0.00005 0.00024 38 3PY -0.00027 0.00058 0.00057 0.00047 0.00480 39 3PZ 0.00080 -0.00054 0.00080 -0.00081 0.00264 40 4XX -0.00009 0.00008 0.00007 -0.00640 0.00610 41 4YY -0.00014 0.00004 -0.00003 -0.00646 0.00588 42 4ZZ -0.00006 0.00003 -0.00003 -0.00636 0.00603 43 4XY 0.00002 -0.00008 0.00004 -0.00009 -0.00002 44 4XZ -0.00005 0.00005 0.00018 0.00019 -0.00019 45 4YZ 0.00001 -0.00007 0.00000 0.00007 -0.00001 46 4 H 1S 0.00003 0.00011 -0.00007 -0.00013 0.00000 47 2S 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0.52970 49 2S 0.30213 50 6 H 1S 0.52971 51 2S 0.30213 52 7 H 1S 0.54013 53 2S 0.30933 54 8 O 1S 1.99234 55 2S 0.89932 56 2PX 0.93697 57 2PY 0.96357 58 2PZ 1.01235 59 3S 1.00625 60 3PX 0.52122 61 3PY 0.55961 62 3PZ 0.56878 63 4XX 0.00128 64 4YY -0.00122 65 4ZZ -0.00484 66 4XY 0.00766 67 4XZ 0.00371 68 4YZ 0.00696 69 9 O 1S 1.99234 70 2S 0.89932 71 2PX 0.93697 72 2PY 0.96356 73 2PZ 1.01237 74 3S 1.00625 75 3PX 0.52122 76 3PY 0.55960 77 3PZ 0.56879 78 4XX 0.00128 79 4YY -0.00122 80 4ZZ -0.00484 81 4XY 0.00765 82 4XZ 0.00371 83 4YZ 0.00696 84 10 C 1S 1.99262 85 2S 0.70383 86 2PX 0.61235 87 2PY 0.72536 88 2PZ 0.68244 89 3S 0.59619 90 3PX 0.32768 91 3PY 0.24310 92 3PZ 0.25795 93 4XX -0.01515 94 4YY 0.01157 95 4ZZ -0.00535 96 4XY 0.00395 97 4XZ 0.00662 98 4YZ 0.00631 99 11 C 1S 1.99262 100 2S 0.70383 101 2PX 0.61236 102 2PY 0.72535 103 2PZ 0.68244 104 3S 0.59620 105 3PX 0.32767 106 3PY 0.24311 107 3PZ 0.25795 108 4XX -0.01515 109 4YY 0.01157 110 4ZZ -0.00535 111 4XY 0.00395 112 4XZ 0.00662 113 4YZ 0.00631 114 12 C 1S 1.99191 115 2S 0.70501 116 2PX 0.64895 117 2PY 0.74795 118 2PZ 0.68316 119 3S 0.50002 120 3PX 0.32196 121 3PY 0.20204 122 3PZ 0.30110 123 4XX -0.01176 124 4YY 0.00155 125 4ZZ -0.00528 126 4XY 0.00869 127 4XZ 0.00540 128 4YZ 0.00997 129 13 C 1S 1.99191 130 2S 0.70501 131 2PX 0.64895 132 2PY 0.74796 133 2PZ 0.68315 134 3S 0.50002 135 3PX 0.32197 136 3PY 0.20202 137 3PZ 0.30110 138 4XX -0.01176 139 4YY 0.00154 140 4ZZ -0.00528 141 4XY 0.00869 142 4XZ 0.00540 143 4YZ 0.00997 144 14 H 1S 0.53359 145 2S 0.34361 146 15 H 1S 0.53359 147 2S 0.34361 148 16 H 1S 0.53307 149 2S 0.35110 150 17 H 1S 0.53307 151 2S 0.35110 152 18 C 1S 1.99220 153 2S 0.68132 154 2PX 0.72499 155 2PY 0.68460 156 2PZ 0.69614 157 3S 0.58934 158 3PX 0.33283 159 3PY 0.27009 160 3PZ 0.28728 161 4XX 0.00505 162 4YY -0.00217 163 4ZZ -0.00062 164 4XY 0.00716 165 4XZ 0.00969 166 4YZ 0.00762 167 19 H 1S 0.52953 168 2S 0.32409 169 20 H 1S 0.53199 170 2S 0.32147 171 21 C 1S 1.99220 172 2S 0.68132 173 2PX 0.72499 174 2PY 0.68460 175 2PZ 0.69614 176 3S 0.58935 177 3PX 0.33284 178 3PY 0.27010 179 3PZ 0.28727 180 4XX 0.00505 181 4YY -0.00217 182 4ZZ -0.00062 183 4XY 0.00716 184 4XZ 0.00968 185 4YZ 0.00762 186 22 H 1S 0.53199 187 2S 0.32147 188 23 H 1S 0.52953 189 2S 0.32409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.669065 -0.058175 -0.058175 0.360622 0.005649 0.005649 2 C -0.058175 4.923717 0.490222 0.004888 0.381030 -0.042178 3 C -0.058175 0.490222 4.923716 0.004887 -0.042178 0.381032 4 H 0.360622 0.004888 0.004887 0.665531 -0.000394 -0.000394 5 H 0.005649 0.381030 -0.042178 -0.000394 0.540694 -0.000192 6 H 0.005649 -0.042178 0.381032 -0.000394 -0.000192 0.540701 7 H 0.366224 0.003982 0.003982 -0.072753 0.000081 0.000081 8 O 0.255652 0.230648 -0.039176 -0.050942 -0.036732 0.002500 9 O 0.255655 -0.039175 0.230646 -0.050942 0.002500 -0.036733 10 C 0.000261 0.109653 -0.006324 0.000714 -0.018624 0.001041 11 C 0.000260 -0.006324 0.109664 0.000714 0.001041 -0.018630 12 C -0.000126 -0.022838 -0.016901 -0.000062 0.002106 -0.004215 13 C -0.000126 -0.016888 -0.022832 -0.000062 -0.004214 0.002106 14 H -0.000038 -0.008900 0.001099 0.000009 -0.000380 -0.000034 15 H -0.000038 0.001100 -0.008904 0.000009 -0.000034 -0.000381 16 H 0.000000 -0.000074 0.000631 0.000000 0.000020 0.000298 17 H 0.000000 0.000631 -0.000074 0.000000 0.000298 0.000020 18 C -0.000448 -0.014422 -0.004124 0.000521 0.000286 0.000461 19 H -0.000014 0.000341 0.002064 0.000088 0.000003 -0.000059 20 H -0.000291 0.000553 -0.010504 -0.001802 -0.000050 0.000522 21 C -0.000448 -0.004117 -0.014419 0.000523 0.000461 0.000286 22 H -0.000292 -0.010512 0.000553 -0.001804 0.000522 -0.000050 23 H -0.000014 0.002064 0.000341 0.000088 -0.000059 0.000003 7 8 9 10 11 12 1 C 0.366224 0.255652 0.255655 0.000261 0.000260 -0.000126 2 C 0.003982 0.230648 -0.039175 0.109653 -0.006324 -0.022838 3 C 0.003982 -0.039176 0.230646 -0.006324 0.109664 -0.016901 4 H -0.072753 -0.050942 -0.050942 0.000714 0.000714 -0.000062 5 H 0.000081 -0.036732 0.002500 -0.018624 0.001041 0.002106 6 H 0.000081 0.002500 -0.036733 0.001041 -0.018630 -0.004215 7 H 0.618305 -0.035472 -0.035473 -0.000074 -0.000074 0.000006 8 O -0.035472 8.190562 -0.042485 -0.010795 -0.000389 0.000474 9 O -0.035473 -0.042485 8.190571 -0.000388 -0.010798 0.000580 10 C -0.000074 -0.010795 -0.000388 4.999255 -0.022710 -0.043944 11 C -0.000074 -0.000389 -0.010798 -0.022710 4.999281 0.553407 12 C 0.000006 0.000474 0.000580 -0.043944 0.553407 4.906252 13 C 0.000006 0.000580 0.000474 0.553429 -0.043944 0.509928 14 H 0.000000 0.000523 -0.000011 0.361913 0.000137 0.007379 15 H 0.000000 -0.000011 0.000524 0.000137 0.361914 -0.042416 16 H 0.000000 0.000001 -0.000014 0.006077 -0.052128 0.367131 17 H 0.000000 -0.000014 0.000001 -0.052127 0.006077 -0.051751 18 C 0.000065 0.000321 -0.004495 -0.033026 0.374475 -0.023518 19 H -0.000002 -0.000028 0.000029 0.002383 -0.039437 -0.005865 20 H 0.000259 0.000124 0.013075 0.001389 -0.033813 0.003493 21 C 0.000065 -0.004500 0.000320 0.374478 -0.033022 -0.031232 22 H 0.000259 0.013084 0.000124 -0.033819 0.001388 0.001074 23 H -0.000002 0.000029 -0.000028 -0.039432 0.002385 0.001687 13 14 15 16 17 18 1 C -0.000126 -0.000038 -0.000038 0.000000 0.000000 -0.000448 2 C -0.016888 -0.008900 0.001100 -0.000074 0.000631 -0.014422 3 C -0.022832 0.001099 -0.008904 0.000631 -0.000074 -0.004124 4 H -0.000062 0.000009 0.000009 0.000000 0.000000 0.000521 5 H -0.004214 -0.000380 -0.000034 0.000020 0.000298 0.000286 6 H 0.002106 -0.000034 -0.000381 0.000298 0.000020 0.000461 7 H 0.000006 0.000000 0.000000 0.000000 0.000000 0.000065 8 O 0.000580 0.000523 -0.000011 0.000001 -0.000014 0.000321 9 O 0.000474 -0.000011 0.000524 -0.000014 0.000001 -0.004495 10 C 0.553429 0.361913 0.000137 0.006077 -0.052127 -0.033026 11 C -0.043944 0.000137 0.361914 -0.052128 0.006077 0.374475 12 C 0.509928 0.007379 -0.042416 0.367131 -0.051751 -0.023518 13 C 4.906210 -0.042415 0.007379 -0.051750 0.367130 -0.031230 14 H -0.042415 0.613634 -0.000004 -0.000145 -0.007995 0.005215 15 H 0.007379 -0.000004 0.613632 -0.007994 -0.000145 -0.051199 16 H -0.051750 -0.000145 -0.007994 0.624219 -0.007408 0.005698 17 H 0.367130 -0.007995 -0.000145 -0.007408 0.624219 -0.000156 18 C -0.031230 0.005215 -0.051199 0.005698 -0.000156 5.060581 19 H 0.001688 -0.000112 -0.000656 -0.000050 -0.000001 0.375820 20 H 0.001073 -0.000156 -0.000667 -0.000199 0.000017 0.352749 21 C -0.023519 -0.051200 0.005215 -0.000156 0.005698 0.333679 22 H 0.003492 -0.000665 -0.000156 0.000017 -0.000199 -0.027674 23 H -0.005862 -0.000657 -0.000112 -0.000001 -0.000050 -0.034061 19 20 21 22 23 1 C -0.000014 -0.000291 -0.000448 -0.000292 -0.000014 2 C 0.000341 0.000553 -0.004117 -0.010512 0.002064 3 C 0.002064 -0.010504 -0.014419 0.000553 0.000341 4 H 0.000088 -0.001802 0.000523 -0.001804 0.000088 5 H 0.000003 -0.000050 0.000461 0.000522 -0.000059 6 H -0.000059 0.000522 0.000286 -0.000050 0.000003 7 H -0.000002 0.000259 0.000065 0.000259 -0.000002 8 O -0.000028 0.000124 -0.004500 0.013084 0.000029 9 O 0.000029 0.013075 0.000320 0.000124 -0.000028 10 C 0.002383 0.001389 0.374478 -0.033819 -0.039432 11 C -0.039437 -0.033813 -0.033022 0.001388 0.002385 12 C -0.005865 0.003493 -0.031232 0.001074 0.001687 13 C 0.001688 0.001073 -0.023519 0.003492 -0.005862 14 H -0.000112 -0.000156 -0.051200 -0.000665 -0.000657 15 H -0.000656 -0.000667 0.005215 -0.000156 -0.000112 16 H -0.000050 -0.000199 -0.000156 0.000017 -0.000001 17 H -0.000001 0.000017 0.005698 -0.000199 -0.000050 18 C 0.375820 0.352749 0.333679 -0.027674 -0.034061 19 H 0.602094 -0.042568 -0.034060 0.004405 -0.012447 20 H -0.042568 0.605942 -0.027676 -0.012412 0.004405 21 C -0.034060 -0.027676 5.060592 0.352743 0.375819 22 H 0.004405 -0.012412 0.352743 0.605948 -0.042570 23 H -0.012447 0.004405 0.375819 -0.042570 0.602097 Mulliken charges: 1 1 C 0.199149 2 C 0.074774 3 C 0.074773 4 H 0.140558 5 H 0.168164 6 H 0.168164 7 H 0.150533 8 O -0.473955 9 O -0.473957 10 C -0.149467 11 C -0.149475 12 C -0.110652 13 C -0.110654 14 H 0.122803 15 H 0.122807 16 H 0.115826 17 H 0.115827 18 C -0.285519 19 H 0.146380 20 H 0.146535 21 C -0.285530 22 H 0.146543 23 H 0.146376 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.490239 2 C 0.242938 3 C 0.242938 8 O -0.473955 9 O -0.473957 10 C -0.026665 11 C -0.026669 12 C 0.005174 13 C 0.005173 18 C 0.007396 21 C 0.007389 Electronic spatial extent (au): = 1462.8749 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2911 Y= 0.0000 Z= -0.2504 Tot= 0.3840 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0616 YY= -66.2574 ZZ= -61.0980 XY= 0.0000 XZ= 2.5922 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5892 YY= -1.7851 ZZ= 3.3744 XY= 0.0000 XZ= 2.5922 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3322 YYY= -0.0009 ZZZ= -4.5896 XYY= -4.5858 XXY= 0.0009 XXZ= 2.3232 XZZ= 4.2929 YZZ= 0.0002 YYZ= -4.6297 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3451 YYYY= -454.0210 ZZZZ= -400.8083 XXXY= 0.0009 XXXZ= 25.2451 YYYX= -0.0014 YYYZ= 0.0008 ZZZX= -1.4217 ZZZY= -0.0015 XXYY= -270.3059 XXZZ= -230.4593 YYZZ= -137.0170 XXYZ= 0.0015 YYXZ= 2.4752 ZZXY= -0.0005 N-N= 6.505336677920D+02 E-N=-2.466035869223D+03 KE= 4.958567185885D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176836 29.026214 2 O -19.176831 29.026289 3 O -10.292297 15.888379 4 O -10.238598 15.880970 5 O -10.238017 15.892084 6 O -10.186435 15.890009 7 O -10.186414 15.884505 8 O -10.180369 15.882764 9 O -10.180192 15.889178 10 O -10.169364 15.876087 11 O -10.168861 15.885790 12 O -1.107169 2.296509 13 O -1.013195 2.785727 14 O -0.829084 1.400527 15 O -0.765909 1.721685 16 O -0.733695 1.473753 17 O -0.728677 1.513929 18 O -0.643758 1.895232 19 O -0.614529 1.756547 20 O -0.603988 1.457194 21 O -0.584676 1.408521 22 O -0.532373 1.336086 23 O -0.511538 1.178826 24 O -0.494177 0.996025 25 O -0.470196 1.352493 26 O -0.446712 1.573913 27 O -0.443552 1.142887 28 O -0.441048 1.573888 29 O -0.405579 1.357445 30 O -0.397902 1.212975 31 O -0.389634 1.719152 32 O -0.384147 1.292291 33 O -0.373288 1.575037 34 O -0.355257 2.366728 35 O -0.348817 1.413659 36 O -0.328580 1.796896 37 O -0.319424 1.470127 38 O -0.317079 1.391308 39 O -0.286259 1.368465 40 O -0.198005 1.279523 41 O -0.185597 1.798741 42 V -0.006986 1.479532 43 V 0.010188 1.673709 44 V 0.083785 0.940053 45 V 0.112324 0.984482 46 V 0.119132 1.770431 47 V 0.122469 1.842642 48 V 0.123158 0.999996 49 V 0.135170 1.073441 50 V 0.144244 1.535431 51 V 0.145258 1.041206 52 V 0.163940 1.653337 53 V 0.171443 1.388428 54 V 0.177647 1.367776 55 V 0.192700 1.270979 56 V 0.197769 2.353309 57 V 0.203002 1.219669 58 V 0.228877 1.314501 59 V 0.236118 1.143566 60 V 0.242719 1.412581 61 V 0.249116 1.439821 62 V 0.304390 1.683470 63 V 0.313625 1.479594 64 V 0.326618 1.752275 65 V 0.370134 2.525663 66 V 0.432159 1.929590 67 V 0.473980 1.814287 68 V 0.477972 1.842654 69 V 0.491400 1.616020 70 V 0.508304 2.036361 71 V 0.523167 2.095543 72 V 0.546531 2.522608 73 V 0.547872 1.755764 74 V 0.548669 2.108120 75 V 0.568905 2.371540 76 V 0.579346 2.171901 77 V 0.607436 2.323827 78 V 0.613355 1.950982 79 V 0.618227 1.942444 80 V 0.636306 2.358903 81 V 0.663090 2.521668 82 V 0.678634 2.532038 83 V 0.712831 2.399506 84 V 0.722928 2.418492 85 V 0.740942 2.512544 86 V 0.751901 2.579582 87 V 0.775361 2.174514 88 V 0.795750 2.393713 89 V 0.798774 2.614826 90 V 0.810702 2.533099 91 V 0.828475 2.500811 92 V 0.842097 2.285744 93 V 0.854433 2.766063 94 V 0.864506 2.706414 95 V 0.880608 2.597101 96 V 0.884451 2.489164 97 V 0.885198 2.710986 98 V 0.887089 2.868314 99 V 0.898055 2.577251 100 V 0.913846 2.700568 101 V 0.937168 2.656023 102 V 0.940301 2.589396 103 V 0.951233 2.714950 104 V 1.007937 2.256273 105 V 1.014392 2.336216 106 V 1.022955 2.836224 107 V 1.027244 2.465024 108 V 1.092086 3.076116 109 V 1.099203 2.654238 110 V 1.114144 2.823478 111 V 1.149209 2.616005 112 V 1.151863 2.999936 113 V 1.189454 2.470873 114 V 1.204052 2.548131 115 V 1.251269 2.394754 116 V 1.264394 2.522644 117 V 1.367267 2.620166 118 V 1.370450 2.851784 119 V 1.398335 2.557567 120 V 1.427062 2.655239 121 V 1.432162 2.569738 122 V 1.438597 2.643768 123 V 1.475739 2.604531 124 V 1.492043 2.727385 125 V 1.526425 2.731798 126 V 1.585290 2.729114 127 V 1.639985 2.848145 128 V 1.661089 2.867830 129 V 1.720439 2.847426 130 V 1.723417 2.956349 131 V 1.758453 2.890042 132 V 1.770893 3.084049 133 V 1.794191 3.089685 134 V 1.860010 3.080346 135 V 1.877778 3.223070 136 V 1.885340 3.369059 137 V 1.908420 3.243918 138 V 1.935616 3.247702 139 V 1.958247 3.419507 140 V 1.976518 3.549600 141 V 1.978375 3.699726 142 V 1.981017 3.551266 143 V 2.000538 3.502472 144 V 2.019368 3.666389 145 V 2.041592 3.521328 146 V 2.088896 3.490915 147 V 2.120237 3.689749 148 V 2.140822 3.517897 149 V 2.160210 3.640627 150 V 2.230115 3.505966 151 V 2.254877 3.549634 152 V 2.262029 3.557641 153 V 2.279894 3.600178 154 V 2.291936 3.680135 155 V 2.309604 3.817572 156 V 2.318546 3.601904 157 V 2.371176 3.779161 158 V 2.401508 3.844968 159 V 2.434362 3.875108 160 V 2.448089 3.771394 161 V 2.451440 3.854186 162 V 2.484077 3.927507 163 V 2.522258 3.909267 164 V 2.545383 4.007329 165 V 2.598900 4.362541 166 V 2.627403 4.427860 167 V 2.645180 4.262196 168 V 2.675689 4.223221 169 V 2.692960 4.304453 170 V 2.694418 4.369068 171 V 2.736158 4.291618 172 V 2.765924 4.303046 173 V 2.803893 4.577646 174 V 2.866862 4.485890 175 V 2.879943 4.651909 176 V 2.944565 4.768116 177 V 3.105767 4.916559 178 V 3.131190 4.838735 179 V 4.006230 10.862494 180 V 4.105771 10.794558 181 V 4.127666 10.147711 182 V 4.252019 10.394650 183 V 4.268091 10.250179 184 V 4.362065 10.479360 185 V 4.370179 10.258842 186 V 4.448577 10.340568 187 V 4.489349 10.367748 188 V 4.649656 10.705344 189 V 4.874519 11.552609 Total kinetic energy from orbitals= 4.958567185885D+02 1|1| IMPERIAL COLLEGE-CHWS-275|FTS|RB3LYP|6-31G(d)|C9H12O2|EW515|23-Fe b-2018|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectiv ity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1 |C,2.4314985606,-0.0008758071,0.3348295206|C,0.73994564,0.6951540359,- 0.9977645926|C,0.7396031342,-0.6940654199,-0.9987993529|H,2.2640487355 ,-0.0016471233,1.4206618727|H,0.4601509335,1.3458381405,-1.8094527827| H,0.4595131177,-1.3433816888,-1.8114799092|H,3.5082373942,-0.000981256 ,0.1198053731|O,1.8234051948,1.1476377554,-0.2484052912|O,1.8228390832 ,-1.1482098676,-0.250121103|C,-1.17585356,1.3647028348,0.117496491|C,- 1.1763797413,-1.3643529253,0.1154182845|C,-2.1185899906,-0.7029362147, -0.6575216488|C,-2.1183212655,0.7048178977,-0.6564425257|H,-1.07338514 54,2.4449248533,0.0242484033|H,-1.0743258462,-2.4444726731,0.020549280 7|H,-2.6843012157,-1.2427611103,-1.4144594441|H,-2.6838429277,1.246018 6849,-1.4125386762|C,-0.7295059883,-0.7800022804,1.4399674494|H,-1.419 0446114,-1.1432062282,2.2146751751|H,0.2533103289,-1.1849073738,1.7051 985166|C,-0.729084547,0.7781741838,1.4411161589|H,0.254001316,1.182166 9675,1.7067330153|H,-1.4182635995,1.1406136143,2.2165007849||Version=E M64W-G09RevD.01|State=1-A|HF=-500.488669|RMSD=5.003e-009|RMSF=1.467e-0 06|Dipole=0.1111424,0.0000417,-0.102345|Quadrupole=-1.046876,-1.327182 2,2.3740582,-0.001747,2.047726,-0.0032409|PG=C01 [X(C9H12O2)]||@ WE HAVE LEFT UNDONE THOSE THINGS WHICH WE OUGHT TO HAVE DONE, AND WE HAVE DONE THOSE THINGS WHICH WE OUGHT NOT TO HAVE DONE. BOOK OF COMMON PRAYER Job cpu time: 0 days 0 hours 21 minutes 14.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 16:52:19 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\Labs\TS Comp\Gaussian Files\Exercise 2 (cyclohexadiene-oxozole)\Exo TS\unfrozen-TS-B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.4314985606,-0.0008758071,0.3348295206 C,0,0.73994564,0.6951540359,-0.9977645926 C,0,0.7396031342,-0.6940654199,-0.9987993529 H,0,2.2640487355,-0.0016471233,1.4206618727 H,0,0.4601509335,1.3458381405,-1.8094527827 H,0,0.4595131177,-1.3433816888,-1.8114799092 H,0,3.5082373942,-0.000981256,0.1198053731 O,0,1.8234051948,1.1476377554,-0.2484052912 O,0,1.8228390832,-1.1482098676,-0.250121103 C,0,-1.17585356,1.3647028348,0.117496491 C,0,-1.1763797413,-1.3643529253,0.1154182845 C,0,-2.1185899906,-0.7029362147,-0.6575216488 C,0,-2.1183212655,0.7048178977,-0.6564425257 H,0,-1.0733851454,2.4449248533,0.0242484033 H,0,-1.0743258462,-2.4444726731,0.0205492807 H,0,-2.6843012157,-1.2427611103,-1.4144594441 H,0,-2.6838429277,1.2460186849,-1.4125386762 C,0,-0.7295059883,-0.7800022804,1.4399674494 H,0,-1.4190446114,-1.1432062282,2.2146751751 H,0,0.2533103289,-1.1849073738,1.7051985166 C,0,-0.729084547,0.7781741838,1.4411161589 H,0,0.254001316,1.1821669675,1.7067330153 H,0,-1.4182635995,1.1406136143,2.2165007849 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0987 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.098 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4244 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4244 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3892 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0773 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.3929 calculate D2E/DX2 analytically ! ! R8 R(2,10) 2.3157 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0773 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.3929 calculate D2E/DX2 analytically ! ! R11 R(3,11) 2.3155 calculate D2E/DX2 analytically ! ! R12 R(4,20) 2.3503 calculate D2E/DX2 analytically ! ! R13 R(4,22) 2.3502 calculate D2E/DX2 analytically ! ! R14 R(10,13) 1.3866 calculate D2E/DX2 analytically ! ! R15 R(10,14) 1.0891 calculate D2E/DX2 analytically ! ! R16 R(10,21) 1.5151 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.3866 calculate D2E/DX2 analytically ! ! R18 R(11,15) 1.0891 calculate D2E/DX2 analytically ! ! R19 R(11,18) 1.5151 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.4078 calculate D2E/DX2 analytically ! ! R21 R(12,16) 1.0883 calculate D2E/DX2 analytically ! ! R22 R(13,17) 1.0883 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.0989 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.0955 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.5582 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0955 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0989 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 110.0601 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.887 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.887 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.7872 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.7873 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.3907 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 127.1128 calculate D2E/DX2 analytically ! ! A8 A(3,2,8) 108.9924 calculate D2E/DX2 analytically ! ! A9 A(3,2,10) 106.8155 calculate D2E/DX2 analytically ! ! A10 A(5,2,8) 114.2782 calculate D2E/DX2 analytically ! ! A11 A(5,2,10) 88.4736 calculate D2E/DX2 analytically ! ! A12 A(8,2,10) 106.8877 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 127.1115 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 108.9929 calculate D2E/DX2 analytically ! ! A15 A(2,3,11) 106.8171 calculate D2E/DX2 analytically ! ! A16 A(6,3,9) 114.2777 calculate D2E/DX2 analytically ! ! A17 A(6,3,11) 88.4753 calculate D2E/DX2 analytically ! ! A18 A(9,3,11) 106.8862 calculate D2E/DX2 analytically ! ! A19 A(1,4,20) 104.5006 calculate D2E/DX2 analytically ! ! A20 A(1,4,22) 104.4951 calculate D2E/DX2 analytically ! ! A21 A(20,4,22) 60.4732 calculate D2E/DX2 analytically ! ! A22 A(1,8,2) 106.8829 calculate D2E/DX2 analytically ! ! A23 A(1,9,3) 106.8827 calculate D2E/DX2 analytically ! ! A24 A(2,10,13) 98.9694 calculate D2E/DX2 analytically ! ! A25 A(2,10,14) 99.6547 calculate D2E/DX2 analytically ! ! A26 A(2,10,21) 93.7186 calculate D2E/DX2 analytically ! ! A27 A(13,10,14) 119.2219 calculate D2E/DX2 analytically ! ! A28 A(13,10,21) 120.2519 calculate D2E/DX2 analytically ! ! A29 A(14,10,21) 115.5328 calculate D2E/DX2 analytically ! ! A30 A(3,11,12) 98.9715 calculate D2E/DX2 analytically ! ! A31 A(3,11,15) 99.6506 calculate D2E/DX2 analytically ! ! A32 A(3,11,18) 93.7254 calculate D2E/DX2 analytically ! ! A33 A(12,11,15) 119.2225 calculate D2E/DX2 analytically ! ! A34 A(12,11,18) 120.2494 calculate D2E/DX2 analytically ! ! A35 A(15,11,18) 115.5326 calculate D2E/DX2 analytically ! ! A36 A(11,12,13) 118.4537 calculate D2E/DX2 analytically ! ! A37 A(11,12,16) 120.2862 calculate D2E/DX2 analytically ! ! A38 A(13,12,16) 119.7792 calculate D2E/DX2 analytically ! ! A39 A(10,13,12) 118.4543 calculate D2E/DX2 analytically ! ! A40 A(10,13,17) 120.2857 calculate D2E/DX2 analytically ! ! A41 A(12,13,17) 119.7792 calculate D2E/DX2 analytically ! ! A42 A(11,18,19) 107.6843 calculate D2E/DX2 analytically ! ! A43 A(11,18,20) 109.4933 calculate D2E/DX2 analytically ! ! A44 A(11,18,21) 112.7309 calculate D2E/DX2 analytically ! ! A45 A(19,18,20) 105.6693 calculate D2E/DX2 analytically ! ! A46 A(19,18,21) 109.2791 calculate D2E/DX2 analytically ! ! A47 A(20,18,21) 111.6645 calculate D2E/DX2 analytically ! ! A48 A(4,20,18) 123.5112 calculate D2E/DX2 analytically ! ! A49 A(10,21,18) 112.7303 calculate D2E/DX2 analytically ! ! A50 A(10,21,22) 109.491 calculate D2E/DX2 analytically ! ! A51 A(10,21,23) 107.6867 calculate D2E/DX2 analytically ! ! A52 A(18,21,22) 111.6651 calculate D2E/DX2 analytically ! ! A53 A(18,21,23) 109.2794 calculate D2E/DX2 analytically ! ! A54 A(22,21,23) 105.669 calculate D2E/DX2 analytically ! ! A55 A(4,22,21) 123.5186 calculate D2E/DX2 analytically ! ! D1 D(7,1,4,20) -148.659 calculate D2E/DX2 analytically ! ! D2 D(7,1,4,22) 148.6584 calculate D2E/DX2 analytically ! ! D3 D(8,1,4,20) 90.3209 calculate D2E/DX2 analytically ! ! D4 D(8,1,4,22) 27.6383 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,20) -27.6389 calculate D2E/DX2 analytically ! ! D6 D(9,1,4,22) -90.3214 calculate D2E/DX2 analytically ! ! D7 D(4,1,8,2) -110.4321 calculate D2E/DX2 analytically ! ! D8 D(7,1,8,2) 128.3839 calculate D2E/DX2 analytically ! ! D9 D(9,1,8,2) 9.064 calculate D2E/DX2 analytically ! ! D10 D(4,1,9,3) 110.432 calculate D2E/DX2 analytically ! ! D11 D(7,1,9,3) -128.384 calculate D2E/DX2 analytically ! ! D12 D(8,1,9,3) -9.0641 calculate D2E/DX2 analytically ! ! D13 D(5,2,3,6) 0.0021 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,9) 143.6786 calculate D2E/DX2 analytically ! ! D15 D(5,2,3,11) -101.1739 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,6) -143.6767 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,9) -0.0002 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,11) 115.1472 calculate D2E/DX2 analytically ! ! D19 D(10,2,3,6) 101.1751 calculate D2E/DX2 analytically ! ! D20 D(10,2,3,9) -115.1483 calculate D2E/DX2 analytically ! ! D21 D(10,2,3,11) -0.0009 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,1) -5.661 calculate D2E/DX2 analytically ! ! D23 D(5,2,8,1) -154.4518 calculate D2E/DX2 analytically ! ! D24 D(10,2,8,1) 109.4405 calculate D2E/DX2 analytically ! ! D25 D(3,2,10,13) -56.5211 calculate D2E/DX2 analytically ! ! D26 D(3,2,10,14) -178.4043 calculate D2E/DX2 analytically ! ! D27 D(3,2,10,21) 64.9033 calculate D2E/DX2 analytically ! ! D28 D(5,2,10,13) 71.9785 calculate D2E/DX2 analytically ! ! D29 D(5,2,10,14) -49.9047 calculate D2E/DX2 analytically ! ! D30 D(5,2,10,21) -166.5971 calculate D2E/DX2 analytically ! ! D31 D(8,2,10,13) -173.0757 calculate D2E/DX2 analytically ! ! D32 D(8,2,10,14) 65.041 calculate D2E/DX2 analytically ! ! D33 D(8,2,10,21) -51.6513 calculate D2E/DX2 analytically ! ! D34 D(2,3,9,1) 5.6613 calculate D2E/DX2 analytically ! ! D35 D(6,3,9,1) 154.4498 calculate D2E/DX2 analytically ! ! D36 D(11,3,9,1) -109.4415 calculate D2E/DX2 analytically ! ! D37 D(2,3,11,12) 56.5239 calculate D2E/DX2 analytically ! ! D38 D(2,3,11,15) 178.4071 calculate D2E/DX2 analytically ! ! D39 D(2,3,11,18) -64.8999 calculate D2E/DX2 analytically ! ! D40 D(6,3,11,12) -71.9753 calculate D2E/DX2 analytically ! ! D41 D(6,3,11,15) 49.9079 calculate D2E/DX2 analytically ! ! D42 D(6,3,11,18) 166.6009 calculate D2E/DX2 analytically ! ! D43 D(9,3,11,12) 173.0791 calculate D2E/DX2 analytically ! ! D44 D(9,3,11,15) -65.0377 calculate D2E/DX2 analytically ! ! D45 D(9,3,11,18) 51.6553 calculate D2E/DX2 analytically ! ! D46 D(1,4,20,18) -72.626 calculate D2E/DX2 analytically ! ! D47 D(22,4,20,18) 26.0378 calculate D2E/DX2 analytically ! ! D48 D(1,4,22,21) 72.6422 calculate D2E/DX2 analytically ! ! D49 D(20,4,22,21) -26.031 calculate D2E/DX2 analytically ! ! D50 D(2,10,13,12) 65.2466 calculate D2E/DX2 analytically ! ! D51 D(2,10,13,17) -100.8433 calculate D2E/DX2 analytically ! ! D52 D(14,10,13,12) 171.6762 calculate D2E/DX2 analytically ! ! D53 D(14,10,13,17) 5.5863 calculate D2E/DX2 analytically ! ! D54 D(21,10,13,12) -34.4288 calculate D2E/DX2 analytically ! ! D55 D(21,10,13,17) 159.4813 calculate D2E/DX2 analytically ! ! D56 D(2,10,21,18) -70.0308 calculate D2E/DX2 analytically ! ! D57 D(2,10,21,22) 54.9203 calculate D2E/DX2 analytically ! ! D58 D(2,10,21,23) 169.3501 calculate D2E/DX2 analytically ! ! D59 D(13,10,21,18) 32.6062 calculate D2E/DX2 analytically ! ! D60 D(13,10,21,22) 157.5573 calculate D2E/DX2 analytically ! ! D61 D(13,10,21,23) -88.0129 calculate D2E/DX2 analytically ! ! D62 D(14,10,21,18) -172.5813 calculate D2E/DX2 analytically ! ! D63 D(14,10,21,22) -47.6302 calculate D2E/DX2 analytically ! ! D64 D(14,10,21,23) 66.7996 calculate D2E/DX2 analytically ! ! D65 D(3,11,12,13) -65.2517 calculate D2E/DX2 analytically ! ! D66 D(3,11,12,16) 100.8376 calculate D2E/DX2 analytically ! ! D67 D(15,11,12,13) -171.6779 calculate D2E/DX2 analytically ! ! D68 D(15,11,12,16) -5.5887 calculate D2E/DX2 analytically ! ! D69 D(18,11,12,13) 34.4324 calculate D2E/DX2 analytically ! ! D70 D(18,11,12,16) -159.4784 calculate D2E/DX2 analytically ! ! D71 D(3,11,18,19) -169.36 calculate D2E/DX2 analytically ! ! D72 D(3,11,18,20) -54.9299 calculate D2E/DX2 analytically ! ! D73 D(3,11,18,21) 70.0226 calculate D2E/DX2 analytically ! ! D74 D(12,11,18,19) 87.9969 calculate D2E/DX2 analytically ! ! D75 D(12,11,18,20) -157.573 calculate D2E/DX2 analytically ! ! D76 D(12,11,18,21) -32.6205 calculate D2E/DX2 analytically ! ! D77 D(15,11,18,19) -66.8107 calculate D2E/DX2 analytically ! ! D78 D(15,11,18,20) 47.6194 calculate D2E/DX2 analytically ! ! D79 D(15,11,18,21) 172.5718 calculate D2E/DX2 analytically ! ! D80 D(11,12,13,10) 0.0007 calculate D2E/DX2 analytically ! ! D81 D(11,12,13,17) 166.1629 calculate D2E/DX2 analytically ! ! D82 D(16,12,13,10) -166.1609 calculate D2E/DX2 analytically ! ! D83 D(16,12,13,17) 0.0013 calculate D2E/DX2 analytically ! ! D84 D(11,18,20,4) 101.4794 calculate D2E/DX2 analytically ! ! D85 D(19,18,20,4) -142.8004 calculate D2E/DX2 analytically ! ! D86 D(21,18,20,4) -24.0886 calculate D2E/DX2 analytically ! ! D87 D(11,18,21,10) 0.0091 calculate D2E/DX2 analytically ! ! D88 D(11,18,21,22) -123.7477 calculate D2E/DX2 analytically ! ! D89 D(11,18,21,23) 119.712 calculate D2E/DX2 analytically ! ! D90 D(19,18,21,10) -119.6909 calculate D2E/DX2 analytically ! ! D91 D(19,18,21,22) 116.5522 calculate D2E/DX2 analytically ! ! D92 D(19,18,21,23) 0.012 calculate D2E/DX2 analytically ! ! D93 D(20,18,21,10) 123.769 calculate D2E/DX2 analytically ! ! D94 D(20,18,21,22) 0.0122 calculate D2E/DX2 analytically ! ! D95 D(20,18,21,23) -116.5281 calculate D2E/DX2 analytically ! ! D96 D(10,21,22,4) -101.4934 calculate D2E/DX2 analytically ! ! D97 D(18,21,22,4) 24.0725 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,4) 142.7849 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 2.431499 -0.000876 0.334830 2 6 0 0.739946 0.695154 -0.997765 3 6 0 0.739603 -0.694065 -0.998799 4 1 0 2.264049 -0.001647 1.420662 5 1 0 0.460151 1.345838 -1.809453 6 1 0 0.459513 -1.343382 -1.811480 7 1 0 3.508237 -0.000981 0.119805 8 8 0 1.823405 1.147638 -0.248405 9 8 0 1.822839 -1.148210 -0.250121 10 6 0 -1.175854 1.364703 0.117496 11 6 0 -1.176380 -1.364353 0.115418 12 6 0 -2.118590 -0.702936 -0.657522 13 6 0 -2.118321 0.704818 -0.656443 14 1 0 -1.073385 2.444925 0.024248 15 1 0 -1.074326 -2.444473 0.020549 16 1 0 -2.684301 -1.242761 -1.414459 17 1 0 -2.683843 1.246019 -1.412539 18 6 0 -0.729506 -0.780002 1.439967 19 1 0 -1.419045 -1.143206 2.214675 20 1 0 0.253310 -1.184907 1.705199 21 6 0 -0.729085 0.778174 1.441116 22 1 0 0.254001 1.182167 1.706733 23 1 0 -1.418264 1.140614 2.216501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263099 0.000000 3 C 2.263093 1.389220 0.000000 4 H 1.098668 2.942313 2.942307 0.000000 5 H 3.209018 1.077271 2.212794 3.937436 0.000000 6 H 3.209002 2.212782 1.077270 3.937428 2.689221 7 H 1.097999 3.065454 3.065449 1.800065 3.850557 8 O 1.424438 1.392898 2.264860 2.073839 2.081974 9 O 1.424433 2.264866 1.392899 2.073834 3.241714 10 C 3.863292 2.315683 3.025495 3.924039 2.527845 11 C 3.863159 3.025400 2.315547 3.923924 3.705199 12 C 4.709666 3.200257 2.878510 4.900834 3.489173 13 C 4.709722 2.878591 3.200284 4.900880 2.896353 14 H 4.285162 2.719260 3.766539 4.367396 2.631004 15 H 4.284944 3.766404 2.719069 4.367202 4.479953 16 H 5.547405 3.956591 3.492415 5.836475 4.091998 17 H 5.547500 3.492537 3.956651 5.836551 3.170521 18 C 3.438069 3.205918 2.848377 3.093150 4.061184 19 H 4.434571 4.284924 3.897166 3.936850 5.091201 20 H 2.832728 3.328281 2.790880 2.350348 4.335923 21 C 3.438034 2.848347 3.205888 3.093119 3.507524 22 H 2.832526 2.790633 3.328057 2.350222 3.526024 23 H 4.434451 3.897153 4.284926 3.936692 4.447343 6 7 8 9 10 6 H 0.000000 7 H 3.850535 0.000000 8 O 3.241694 2.072092 0.000000 9 O 2.081968 2.072087 2.295848 0.000000 10 C 3.705279 4.879119 3.029283 3.929635 0.000000 11 C 2.527750 4.878979 3.929526 3.029134 2.729057 12 C 2.896274 5.723475 4.373937 3.987368 2.400945 13 C 3.489192 5.723537 3.987454 4.373963 1.386606 14 H 4.480060 5.194502 3.185701 4.623203 1.089071 15 H 2.630854 5.194265 4.623034 3.185455 3.811761 16 H 3.170381 6.499502 5.233842 4.656065 3.379522 17 H 4.092045 6.499611 4.656197 5.233902 2.151540 18 C 3.507574 4.506459 3.617147 3.083252 2.558890 19 H 4.447356 5.474602 4.672067 4.072475 3.278248 20 H 3.526281 3.809160 3.423818 2.507597 3.326232 21 C 4.061175 4.506422 3.083211 3.617119 1.515120 22 H 4.335718 3.808967 2.507347 3.423622 2.145571 23 H 5.091258 5.474466 4.072374 4.672011 2.124805 11 12 13 14 15 11 C 0.000000 12 C 1.386603 0.000000 13 C 2.400935 1.407755 0.000000 14 H 3.811760 3.386192 2.140842 0.000000 15 H 1.089070 2.140845 3.386189 4.889399 0.000000 16 H 2.151543 1.088299 2.165176 4.273635 2.468883 17 H 3.379517 2.165176 1.088299 2.468868 4.273642 18 C 1.515121 2.516933 2.920348 3.538738 2.214523 19 H 2.124776 2.988765 3.485326 4.218072 2.574163 20 H 2.145604 3.382404 3.843572 4.214427 2.487401 21 C 2.558900 2.920393 2.516965 2.214524 3.538736 22 H 3.326114 3.843501 3.382362 2.487422 4.214283 23 H 3.278401 3.485561 2.988947 2.574129 4.218215 16 17 18 19 20 16 H 0.000000 17 H 2.488781 0.000000 18 C 3.490433 4.007616 0.000000 19 H 3.844659 4.523803 1.098887 0.000000 20 H 4.285461 4.925095 1.095547 1.748736 0.000000 21 C 4.007663 3.490459 1.558177 2.183149 2.211002 22 H 4.925012 4.285424 2.211009 2.909373 2.367075 23 H 4.524069 3.844831 2.183153 2.283821 2.909233 21 22 23 21 C 0.000000 22 H 1.095546 0.000000 23 H 1.098886 1.748731 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 2.404116 0.000043 0.418654 2 6 0 0.758504 0.694552 -0.971036 3 6 0 0.758508 -0.694668 -0.970929 4 1 0 2.199991 0.000121 1.498193 5 1 0 0.506211 1.344498 -1.792273 6 1 0 0.506245 -1.344722 -1.792090 7 1 0 3.487519 0.000032 0.240216 8 8 0 1.815865 1.147924 -0.185791 9 8 0 1.815871 -1.147925 -0.185622 10 6 0 -1.194113 1.364533 0.078153 11 6 0 -1.193957 -1.364523 0.078322 12 6 0 -2.109600 -0.703979 -0.726630 13 6 0 -2.109684 0.703775 -0.726710 14 1 0 -1.088788 2.444704 -0.012467 15 1 0 -1.088507 -2.444695 -0.012141 16 1 0 -2.649233 -1.244568 -1.501843 17 1 0 -2.649398 1.244213 -1.501972 18 6 0 -0.792326 -0.778973 1.416759 19 1 0 -1.507622 -1.141714 2.167973 20 1 0 0.181036 -1.183412 1.715456 21 6 0 -0.792293 0.779204 1.416629 22 1 0 0.181144 1.183663 1.715050 23 1 0 -1.507415 1.142107 2.167930 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100660 1.0127442 0.9486831 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 4.543120376102 0.000080652996 0.791140568513 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 4.543120376102 0.000080652996 0.791140568513 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 4.543120376102 0.000080652996 0.791140568513 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 4.543120376102 0.000080652996 0.791140568513 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.433365471904 1.312512358387 -1.834991567316 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.433365471904 1.312512358387 -1.834991567316 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.433365471904 1.312512358387 -1.834991567316 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.433365471904 1.312512358387 -1.834991567316 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.433373070279 -1.312732751884 -1.834790767835 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.433373070279 -1.312732751884 -1.834790767835 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.433373070279 -1.312732751884 -1.834790767835 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.433373070279 -1.312732751884 -1.834790767835 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 4.157381088353 0.000228359706 2.831174232442 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 4.157381088353 0.000228359706 2.831174232442 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 0.956601061172 2.540733798880 -3.386904435637 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 0.956601061172 2.540733798880 -3.386904435637 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 0.956664901904 -2.541156764260 -3.386559562333 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 0.956664901904 -2.541156764260 -3.386559562333 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 6.590455108252 0.000060513815 0.453941650801 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 6.590455108252 0.000060513815 0.453941650801 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 3.431486799500 2.169261247777 -0.351094911535 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 3.431486799500 2.169261247777 -0.351094911535 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 3.431486799500 2.169261247777 -0.351094911535 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 3.431486799500 2.169261247777 -0.351094911535 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 3.431499572160 -2.169263334175 -0.350773930906 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 3.431499572160 -2.169263334175 -0.350773930906 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 3.431499572160 -2.169263334175 -0.350773930906 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 3.431499572160 -2.169263334175 -0.350773930906 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -2.256547366591 2.578594028629 0.147688683495 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 -2.256547366591 2.578594028629 0.147688683495 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 -2.256547366591 2.578594028629 0.147688683495 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -2.256547366591 2.578594028629 0.147688683495 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -2.256252551406 -2.578575532355 0.148006654705 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 -2.256252551406 -2.578575532355 0.148006654705 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 -2.256252551406 -2.578575532355 0.148006654705 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -2.256252551406 -2.578575532355 0.148006654705 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 -3.986567126626 -1.330327767276 -1.373131865735 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 38 SP 3 bf 115 - 118 -3.986567126626 -1.330327767276 -1.373131865735 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 39 SP 1 bf 119 - 122 -3.986567126626 -1.330327767276 -1.373131865735 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 -3.986567126626 -1.330327767276 -1.373131865735 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 -3.986724757414 1.329942788736 -1.373282646356 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 42 SP 3 bf 130 - 133 -3.986724757414 1.329942788736 -1.373282646356 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 43 SP 1 bf 134 - 137 -3.986724757414 1.329942788736 -1.373282646356 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 -3.986724757414 1.329942788736 -1.373282646356 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 45 S 3 bf 144 - 144 -2.057511278994 4.619821149506 -0.023558993828 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 46 S 1 bf 145 - 145 -2.057511278994 4.619821149506 -0.023558993828 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 47 S 3 bf 146 - 146 -2.056980839261 -4.619803909762 -0.022943464690 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 48 S 1 bf 147 - 147 -2.056980839261 -4.619803909762 -0.022943464690 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 49 S 3 bf 148 - 148 -5.006325136546 -2.351892674247 -2.838072092626 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 50 S 1 bf 149 - 149 -5.006325136546 -2.351892674247 -2.838072092626 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 51 S 3 bf 150 - 150 -5.006636360489 2.351221007612 -2.838315223567 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 52 S 1 bf 151 - 151 -5.006636360489 2.351221007612 -2.838315223567 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 -1.497278610346 -1.472044943132 2.677286723011 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C18 Shell 54 SP 3 bf 153 - 156 -1.497278610346 -1.472044943132 2.677286723011 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C18 Shell 55 SP 1 bf 157 - 160 -1.497278610346 -1.472044943132 2.677286723011 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 -1.497278610346 -1.472044943132 2.677286723011 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 -2.848993253414 -2.157526865665 4.096875043231 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 -2.848993253414 -2.157526865665 4.096875043231 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 0.342108026203 -2.236324721934 3.241741701373 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 0.342108026203 -2.236324721934 3.241741701373 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -1.497215962951 1.472482737878 2.677041416345 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -1.497215962951 1.472482737878 2.677041416345 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -1.497215962951 1.472482737878 2.677041416345 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -1.497215962951 1.472482737878 2.677041416345 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 0.342312541452 2.236798579376 3.240974658978 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 0.342312541452 2.236798579376 3.240974658978 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -2.848602089617 2.158268786279 4.096794032422 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -2.848602089617 2.158268786279 4.096794032422 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 650.5336677920 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\Labs\TS Comp\Gaussian Files\Exercise 2 (cyclohexadiene-oxozole)\Exo TS\unfrozen-TS-B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668996 A.U. after 1 cycles NFock= 1 Conv=0.39D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D+02 8.74D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.83D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-06 1.29D-04. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.10D-13 1.09D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.87D-16 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 404 with 72 vectors. Isotropic polarizability for W= 0.000000 101.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22888 0.23612 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50830 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57935 Alpha virt. eigenvalues -- 0.60744 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81070 0.82847 Alpha virt. eigenvalues -- 0.84210 0.85443 0.86451 0.88061 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89805 0.91385 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00794 1.01439 1.02295 Alpha virt. eigenvalues -- 1.02724 1.09209 1.09920 1.11414 1.14921 Alpha virt. eigenvalues -- 1.15186 1.18945 1.20405 1.25127 1.26439 Alpha virt. eigenvalues -- 1.36727 1.37045 1.39833 1.42706 1.43216 Alpha virt. eigenvalues -- 1.43860 1.47574 1.49204 1.52643 1.58529 Alpha virt. eigenvalues -- 1.63999 1.66109 1.72044 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93562 1.95825 1.97652 1.97837 Alpha virt. eigenvalues -- 1.98102 2.00054 2.01937 2.04159 2.08890 Alpha virt. eigenvalues -- 2.12024 2.14082 2.16021 2.23012 2.25488 Alpha virt. eigenvalues -- 2.26203 2.27989 2.29194 2.30960 2.31855 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43436 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52226 2.54538 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76592 2.80389 2.86686 2.87994 2.94457 Alpha virt. eigenvalues -- 3.10577 3.13119 4.00623 4.10577 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26809 4.36207 4.37018 4.44858 Alpha virt. eigenvalues -- 4.48935 4.64966 4.87452 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S 0.00001 0.00002 0.99303 0.00001 0.00000 2 2S 0.00009 0.00034 0.04864 -0.00058 0.00000 3 2PX -0.00004 -0.00015 -0.00077 -0.00008 0.00000 4 2PY 0.00041 -0.00011 0.00000 0.00000 -0.00008 5 2PZ -0.00005 -0.00020 -0.00067 -0.00010 0.00000 6 3S -0.00075 -0.00276 -0.01350 0.00274 0.00000 7 3PX 0.00011 0.00041 0.00060 -0.00136 0.00000 8 3PY -0.00110 0.00030 0.00000 0.00000 -0.00025 9 3PZ 0.00015 0.00056 -0.00001 -0.00099 0.00000 10 4XX 0.00002 0.00008 -0.00875 0.00007 0.00000 11 4YY 0.00010 0.00037 -0.00875 0.00003 0.00000 12 4ZZ 0.00003 0.00010 -0.00878 0.00002 0.00000 13 4XY -0.00013 0.00003 0.00000 0.00000 -0.00002 14 4XZ 0.00002 0.00009 0.00006 0.00025 0.00000 15 4YZ -0.00016 0.00004 0.00000 0.00000 -0.00003 16 2 C 1S 0.00001 0.00000 -0.00012 0.70081 0.70359 17 2S 0.00024 0.00020 -0.00038 0.03454 0.03566 18 2PX 0.00025 0.00009 0.00006 0.00041 0.00036 19 2PY 0.00012 0.00009 0.00014 0.00024 -0.00010 20 2PZ 0.00019 0.00007 0.00002 0.00060 0.00067 21 3S -0.00208 -0.00088 0.00089 -0.00713 -0.01900 22 3PX -0.00109 -0.00017 0.00066 0.00005 -0.00024 23 3PY -0.00053 -0.00037 -0.00057 -0.00048 0.00480 24 3PZ -0.00096 -0.00006 0.00080 -0.00080 -0.00265 25 4XX 0.00012 0.00003 0.00007 -0.00638 -0.00612 26 4YY 0.00014 -0.00004 -0.00003 -0.00644 -0.00591 27 4ZZ 0.00007 0.00000 -0.00003 -0.00634 -0.00606 28 4XY 0.00006 0.00006 -0.00004 0.00009 -0.00002 29 4XZ 0.00007 0.00002 0.00018 0.00019 0.00019 30 4YZ 0.00005 0.00006 0.00000 -0.00007 -0.00001 31 3 C 1S -0.00001 0.00001 -0.00012 0.70325 -0.70115 32 2S -0.00010 0.00029 -0.00038 0.03466 -0.03554 33 2PX -0.00017 0.00021 0.00006 0.00041 -0.00036 34 2PY 0.00006 -0.00014 -0.00014 -0.00024 -0.00010 35 2PZ -0.00013 0.00016 0.00002 0.00060 -0.00067 36 3S 0.00135 -0.00181 0.00089 -0.00719 0.01898 37 3PX 0.00086 -0.00070 0.00066 0.00005 0.00024 38 3PY -0.00027 0.00058 0.00057 0.00046 0.00480 39 3PZ 0.00080 -0.00054 0.00080 -0.00081 0.00264 40 4XX -0.00009 0.00008 0.00007 -0.00640 0.00610 41 4YY -0.00014 0.00003 -0.00003 -0.00646 0.00588 42 4ZZ -0.00006 0.00003 -0.00003 -0.00636 0.00603 43 4XY 0.00002 -0.00008 0.00004 -0.00009 -0.00002 44 4XZ -0.00005 0.00005 0.00018 0.00019 -0.00019 45 4YZ 0.00001 -0.00007 0.00000 0.00007 -0.00001 46 4 H 1S 0.00003 0.00011 -0.00007 -0.00013 0.00000 47 2S 0.00004 0.00016 0.00276 -0.00005 0.00000 48 5 H 1S 0.00007 0.00010 0.00006 -0.00026 -0.00012 49 2S -0.00003 0.00012 0.00039 0.00139 0.00070 50 6 H 1S -0.00001 0.00012 0.00006 -0.00026 0.00012 51 2S 0.00008 0.00009 0.00039 0.00140 -0.00070 52 7 H 1S 0.00005 0.00017 -0.00018 -0.00007 0.00000 53 2S 0.00003 0.00013 0.00240 0.00015 0.00000 54 8 O 1S 0.86133 0.49354 -0.00007 -0.00003 -0.00014 55 2S 0.02230 0.01285 0.00001 0.00009 -0.00035 56 2PX -0.00023 -0.00013 -0.00009 0.00008 0.00006 57 2PY -0.00078 -0.00042 0.00000 -0.00004 0.00003 58 2PZ -0.00009 -0.00003 -0.00006 0.00006 0.00002 59 3S 0.01155 0.00639 0.00114 0.00000 0.00352 60 3PX -0.00036 -0.00008 0.00053 -0.00028 -0.00045 61 3PY -0.00028 -0.00027 0.00039 0.00072 -0.00031 62 3PZ -0.00013 -0.00007 0.00039 -0.00014 0.00008 63 4XX -0.00714 -0.00407 -0.00010 -0.00015 -0.00038 64 4YY -0.00718 -0.00416 -0.00050 -0.00004 -0.00038 65 4ZZ -0.00715 -0.00407 -0.00002 -0.00008 -0.00034 66 4XY 0.00001 0.00000 0.00016 -0.00009 -0.00017 67 4XZ -0.00002 -0.00004 -0.00020 -0.00032 -0.00037 68 4YZ 0.00002 0.00001 0.00020 -0.00004 -0.00013 69 9 O 1S -0.49352 0.86133 -0.00007 -0.00003 0.00014 70 2S -0.01274 0.02236 0.00001 0.00009 0.00035 71 2PX 0.00013 -0.00023 -0.00009 0.00008 -0.00006 72 2PY -0.00046 0.00075 0.00000 0.00004 0.00003 73 2PZ 0.00006 -0.00007 -0.00006 0.00006 -0.00002 74 3S -0.00673 0.01136 0.00114 0.00001 -0.00352 75 3PX 0.00027 -0.00025 0.00053 -0.00028 0.00045 76 3PY -0.00011 0.00038 -0.00039 -0.00072 -0.00031 77 3PZ 0.00008 -0.00013 0.00039 -0.00014 -0.00008 78 4XX 0.00411 -0.00712 -0.00010 -0.00015 0.00038 79 4YY 0.00409 -0.00722 -0.00050 -0.00004 0.00038 80 4ZZ 0.00411 -0.00713 -0.00002 -0.00008 0.00034 81 4XY 0.00001 -0.00001 -0.00016 0.00009 -0.00017 82 4XZ 0.00000 -0.00005 -0.00020 -0.00032 0.00037 83 4YZ 0.00001 -0.00002 -0.00020 0.00004 -0.00013 84 10 C 1S -0.00002 -0.00001 0.00004 -0.00011 -0.00022 85 2S -0.00014 -0.00004 0.00012 -0.00041 -0.00085 86 2PX 0.00001 0.00002 0.00003 -0.00010 -0.00008 87 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 88 2PZ 0.00000 0.00001 0.00003 -0.00003 -0.00010 89 3S 0.00113 0.00018 -0.00079 0.00147 0.00369 90 3PX -0.00002 -0.00013 -0.00019 0.00090 0.00076 91 3PY -0.00049 -0.00002 0.00067 -0.00036 -0.00137 92 3PZ -0.00005 -0.00023 -0.00037 0.00000 -0.00002 93 4XX 0.00002 0.00002 0.00004 -0.00005 -0.00013 94 4YY -0.00002 -0.00001 0.00004 -0.00020 -0.00028 95 4ZZ -0.00002 0.00000 0.00003 -0.00013 -0.00020 96 4XY 0.00001 0.00001 0.00002 -0.00007 -0.00010 97 4XZ 0.00002 0.00000 -0.00003 -0.00009 -0.00012 98 4YZ 0.00000 0.00001 0.00002 0.00003 0.00005 99 11 C 1S 0.00002 -0.00002 0.00004 -0.00011 0.00022 100 2S 0.00010 -0.00011 0.00012 -0.00041 0.00085 101 2PX 0.00001 0.00002 0.00003 -0.00010 0.00008 102 2PY 0.00000 0.00000 0.00006 -0.00008 0.00015 103 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 104 3S -0.00089 0.00073 -0.00079 0.00149 -0.00368 105 3PX -0.00005 -0.00012 -0.00019 0.00090 -0.00076 106 3PY -0.00041 0.00026 -0.00067 0.00037 -0.00137 107 3PZ -0.00008 -0.00022 -0.00037 0.00000 0.00002 108 4XX -0.00001 0.00002 0.00004 -0.00005 0.00013 109 4YY 0.00001 -0.00001 0.00004 -0.00020 0.00028 110 4ZZ 0.00001 -0.00001 0.00003 -0.00013 0.00020 111 4XY 0.00000 -0.00002 -0.00002 0.00007 -0.00010 112 4XZ -0.00001 0.00001 -0.00003 -0.00009 0.00012 113 4YZ -0.00001 -0.00001 -0.00002 -0.00003 0.00005 114 12 C 1S -0.00002 0.00002 -0.00002 -0.00009 0.00004 115 2S -0.00008 0.00008 -0.00007 -0.00010 0.00006 116 2PX 0.00000 0.00000 -0.00002 -0.00007 0.00005 117 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00000 118 2PZ 0.00000 -0.00002 0.00001 0.00003 0.00001 119 3S 0.00089 -0.00076 0.00019 0.00040 0.00110 120 3PX 0.00036 -0.00029 0.00024 -0.00002 0.00054 121 3PY 0.00026 0.00004 0.00025 -0.00017 0.00035 122 3PZ 0.00025 -0.00013 0.00019 -0.00007 0.00056 123 4XX -0.00001 0.00001 -0.00001 -0.00006 0.00003 124 4YY -0.00001 0.00002 -0.00003 -0.00006 0.00005 125 4ZZ -0.00002 0.00004 -0.00003 -0.00007 0.00004 126 4XY 0.00001 0.00001 0.00001 -0.00002 0.00001 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-0.022838 -0.016901 -0.000062 0.002106 -0.004215 13 C -0.000126 -0.016888 -0.022832 -0.000062 -0.004214 0.002106 14 H -0.000038 -0.008900 0.001099 0.000009 -0.000380 -0.000034 15 H -0.000038 0.001100 -0.008904 0.000009 -0.000034 -0.000381 16 H 0.000000 -0.000074 0.000631 0.000000 0.000020 0.000298 17 H 0.000000 0.000631 -0.000074 0.000000 0.000298 0.000020 18 C -0.000448 -0.014422 -0.004124 0.000521 0.000286 0.000461 19 H -0.000014 0.000341 0.002064 0.000088 0.000003 -0.000059 20 H -0.000291 0.000553 -0.010504 -0.001802 -0.000050 0.000522 21 C -0.000448 -0.004117 -0.014419 0.000523 0.000461 0.000286 22 H -0.000292 -0.010512 0.000553 -0.001804 0.000522 -0.000050 23 H -0.000014 0.002064 0.000341 0.000088 -0.000059 0.000003 7 8 9 10 11 12 1 C 0.366224 0.255652 0.255655 0.000261 0.000260 -0.000126 2 C 0.003982 0.230648 -0.039175 0.109653 -0.006324 -0.022838 3 C 0.003982 -0.039176 0.230646 -0.006324 0.109664 -0.016901 4 H -0.072753 -0.050942 -0.050942 0.000714 0.000714 -0.000062 5 H 0.000081 -0.036732 0.002500 -0.018624 0.001041 0.002106 6 H 0.000081 0.002500 -0.036733 0.001041 -0.018630 -0.004215 7 H 0.618306 -0.035472 -0.035473 -0.000074 -0.000074 0.000006 8 O -0.035472 8.190562 -0.042485 -0.010795 -0.000389 0.000474 9 O -0.035473 -0.042485 8.190571 -0.000388 -0.010798 0.000580 10 C -0.000074 -0.010795 -0.000388 4.999256 -0.022710 -0.043944 11 C -0.000074 -0.000389 -0.010798 -0.022710 4.999281 0.553407 12 C 0.000006 0.000474 0.000580 -0.043944 0.553407 4.906253 13 C 0.000006 0.000580 0.000474 0.553429 -0.043944 0.509928 14 H 0.000000 0.000523 -0.000011 0.361913 0.000137 0.007379 15 H 0.000000 -0.000011 0.000524 0.000137 0.361914 -0.042416 16 H 0.000000 0.000001 -0.000014 0.006077 -0.052128 0.367131 17 H 0.000000 -0.000014 0.000001 -0.052127 0.006077 -0.051751 18 C 0.000065 0.000321 -0.004495 -0.033026 0.374475 -0.023518 19 H -0.000002 -0.000028 0.000029 0.002383 -0.039437 -0.005865 20 H 0.000259 0.000124 0.013075 0.001389 -0.033813 0.003493 21 C 0.000065 -0.004500 0.000320 0.374478 -0.033022 -0.031232 22 H 0.000259 0.013084 0.000124 -0.033819 0.001388 0.001074 23 H -0.000002 0.000029 -0.000028 -0.039432 0.002385 0.001687 13 14 15 16 17 18 1 C -0.000126 -0.000038 -0.000038 0.000000 0.000000 -0.000448 2 C -0.016888 -0.008900 0.001100 -0.000074 0.000631 -0.014422 3 C -0.022832 0.001099 -0.008904 0.000631 -0.000074 -0.004124 4 H -0.000062 0.000009 0.000009 0.000000 0.000000 0.000521 5 H -0.004214 -0.000380 -0.000034 0.000020 0.000298 0.000286 6 H 0.002106 -0.000034 -0.000381 0.000298 0.000020 0.000461 7 H 0.000006 0.000000 0.000000 0.000000 0.000000 0.000065 8 O 0.000580 0.000523 -0.000011 0.000001 -0.000014 0.000321 9 O 0.000474 -0.000011 0.000524 -0.000014 0.000001 -0.004495 10 C 0.553429 0.361913 0.000137 0.006077 -0.052127 -0.033026 11 C -0.043944 0.000137 0.361914 -0.052128 0.006077 0.374475 12 C 0.509928 0.007379 -0.042416 0.367131 -0.051751 -0.023518 13 C 4.906210 -0.042415 0.007379 -0.051750 0.367130 -0.031230 14 H -0.042415 0.613634 -0.000004 -0.000145 -0.007995 0.005215 15 H 0.007379 -0.000004 0.613632 -0.007994 -0.000145 -0.051199 16 H -0.051750 -0.000145 -0.007994 0.624219 -0.007408 0.005698 17 H 0.367130 -0.007995 -0.000145 -0.007408 0.624219 -0.000156 18 C -0.031230 0.005215 -0.051199 0.005698 -0.000156 5.060580 19 H 0.001688 -0.000112 -0.000656 -0.000050 -0.000001 0.375820 20 H 0.001073 -0.000156 -0.000667 -0.000199 0.000017 0.352749 21 C -0.023519 -0.051200 0.005215 -0.000156 0.005698 0.333679 22 H 0.003492 -0.000665 -0.000156 0.000017 -0.000199 -0.027674 23 H -0.005862 -0.000657 -0.000112 -0.000001 -0.000050 -0.034061 19 20 21 22 23 1 C -0.000014 -0.000291 -0.000448 -0.000292 -0.000014 2 C 0.000341 0.000553 -0.004117 -0.010512 0.002064 3 C 0.002064 -0.010504 -0.014419 0.000553 0.000341 4 H 0.000088 -0.001802 0.000523 -0.001804 0.000088 5 H 0.000003 -0.000050 0.000461 0.000522 -0.000059 6 H -0.000059 0.000522 0.000286 -0.000050 0.000003 7 H -0.000002 0.000259 0.000065 0.000259 -0.000002 8 O -0.000028 0.000124 -0.004500 0.013084 0.000029 9 O 0.000029 0.013075 0.000320 0.000124 -0.000028 10 C 0.002383 0.001389 0.374478 -0.033819 -0.039432 11 C -0.039437 -0.033813 -0.033022 0.001388 0.002385 12 C -0.005865 0.003493 -0.031232 0.001074 0.001687 13 C 0.001688 0.001073 -0.023519 0.003492 -0.005862 14 H -0.000112 -0.000156 -0.051200 -0.000665 -0.000657 15 H -0.000656 -0.000667 0.005215 -0.000156 -0.000112 16 H -0.000050 -0.000199 -0.000156 0.000017 -0.000001 17 H -0.000001 0.000017 0.005698 -0.000199 -0.000050 18 C 0.375820 0.352749 0.333679 -0.027674 -0.034061 19 H 0.602094 -0.042568 -0.034060 0.004405 -0.012447 20 H -0.042568 0.605942 -0.027676 -0.012412 0.004405 21 C -0.034060 -0.027676 5.060592 0.352743 0.375819 22 H 0.004405 -0.012412 0.352743 0.605948 -0.042570 23 H -0.012447 0.004405 0.375819 -0.042570 0.602097 Mulliken charges: 1 1 C 0.199149 2 C 0.074775 3 C 0.074774 4 H 0.140558 5 H 0.168163 6 H 0.168164 7 H 0.150533 8 O -0.473955 9 O -0.473957 10 C -0.149468 11 C -0.149475 12 C -0.110653 13 C -0.110655 14 H 0.122803 15 H 0.122807 16 H 0.115826 17 H 0.115827 18 C -0.285519 19 H 0.146380 20 H 0.146534 21 C -0.285530 22 H 0.146543 23 H 0.146376 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.490239 2 C 0.242938 3 C 0.242938 8 O -0.473955 9 O -0.473957 10 C -0.026665 11 C -0.026669 12 C 0.005173 13 C 0.005173 18 C 0.007396 21 C 0.007389 APT charges: 1 1 C 0.788438 2 C 0.345742 3 C 0.345733 4 H -0.070690 5 H 0.008168 6 H 0.008165 7 H -0.078353 8 O -0.678517 9 O -0.678481 10 C 0.123499 11 C 0.123529 12 C -0.099217 13 C -0.099160 14 H -0.027093 15 H -0.027088 16 H 0.001912 17 H 0.001911 18 C 0.068946 19 H -0.041896 20 H -0.021299 21 C 0.068939 22 H -0.021292 23 H -0.041895 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.639395 2 C 0.353910 3 C 0.353898 8 O -0.678517 9 O -0.678481 10 C 0.096405 11 C 0.096441 12 C -0.097305 13 C -0.097248 18 C 0.005751 21 C 0.005752 Electronic spatial extent (au): = 1462.8749 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2912 Y= 0.0000 Z= -0.2504 Tot= 0.3840 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0616 YY= -66.2574 ZZ= -61.0980 XY= 0.0000 XZ= 2.5922 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5893 YY= -1.7851 ZZ= 3.3744 XY= 0.0000 XZ= 2.5922 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3322 YYY= -0.0009 ZZZ= -4.5896 XYY= -4.5858 XXY= 0.0009 XXZ= 2.3232 XZZ= 4.2929 YZZ= 0.0002 YYZ= -4.6297 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3453 YYYY= -454.0210 ZZZZ= -400.8084 XXXY= 0.0009 XXXZ= 25.2450 YYYX= -0.0014 YYYZ= 0.0008 ZZZX= -1.4217 ZZZY= -0.0014 XXYY= -270.3060 XXZZ= -230.4593 YYZZ= -137.0171 XXYZ= 0.0015 YYXZ= 2.4752 ZZXY= -0.0005 N-N= 6.505336677920D+02 E-N=-2.466035859288D+03 KE= 4.958567159711D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176835 29.026214 2 O -19.176831 29.026289 3 O -10.292297 15.888379 4 O -10.238598 15.880970 5 O -10.238016 15.892084 6 O -10.186435 15.890010 7 O -10.186414 15.884505 8 O -10.180369 15.882764 9 O -10.180192 15.889178 10 O -10.169364 15.876087 11 O -10.168861 15.885790 12 O -1.107168 2.296509 13 O -1.013194 2.785727 14 O -0.829084 1.400527 15 O -0.765909 1.721685 16 O -0.733695 1.473753 17 O -0.728677 1.513929 18 O -0.643758 1.895232 19 O -0.614529 1.756547 20 O -0.603988 1.457195 21 O -0.584676 1.408521 22 O -0.532373 1.336086 23 O -0.511538 1.178825 24 O -0.494177 0.996026 25 O -0.470196 1.352493 26 O -0.446712 1.573913 27 O -0.443552 1.142880 28 O -0.441048 1.573894 29 O -0.405579 1.357445 30 O -0.397902 1.212975 31 O -0.389634 1.719148 32 O -0.384147 1.292295 33 O -0.373288 1.575034 34 O -0.355256 2.366729 35 O -0.348817 1.413658 36 O -0.328580 1.796896 37 O -0.319424 1.470129 38 O -0.317079 1.391309 39 O -0.286258 1.368465 40 O -0.198005 1.279523 41 O -0.185597 1.798741 42 V -0.006986 1.479532 43 V 0.010188 1.673708 44 V 0.083785 0.940053 45 V 0.112324 0.984482 46 V 0.119132 1.770429 47 V 0.122469 1.842644 48 V 0.123158 0.999996 49 V 0.135170 1.073441 50 V 0.144244 1.535429 51 V 0.145258 1.041206 52 V 0.163941 1.653339 53 V 0.171443 1.388427 54 V 0.177647 1.367776 55 V 0.192700 1.270979 56 V 0.197769 2.353309 57 V 0.203002 1.219669 58 V 0.228877 1.314501 59 V 0.236118 1.143566 60 V 0.242719 1.412581 61 V 0.249116 1.439821 62 V 0.304390 1.683470 63 V 0.313625 1.479594 64 V 0.326618 1.752274 65 V 0.370134 2.525663 66 V 0.432159 1.929590 67 V 0.473980 1.814288 68 V 0.477972 1.842654 69 V 0.491400 1.616019 70 V 0.508304 2.036361 71 V 0.523167 2.095543 72 V 0.546531 2.522608 73 V 0.547872 1.755764 74 V 0.548669 2.108121 75 V 0.568905 2.371540 76 V 0.579346 2.171901 77 V 0.607436 2.323827 78 V 0.613355 1.950982 79 V 0.618227 1.942444 80 V 0.636306 2.358903 81 V 0.663090 2.521668 82 V 0.678634 2.532038 83 V 0.712831 2.399506 84 V 0.722928 2.418492 85 V 0.740943 2.512544 86 V 0.751901 2.579582 87 V 0.775361 2.174514 88 V 0.795750 2.393712 89 V 0.798774 2.614826 90 V 0.810702 2.533099 91 V 0.828475 2.500811 92 V 0.842097 2.285744 93 V 0.854433 2.766063 94 V 0.864506 2.706414 95 V 0.880608 2.597102 96 V 0.884452 2.489163 97 V 0.885198 2.710987 98 V 0.887089 2.868314 99 V 0.898055 2.577252 100 V 0.913846 2.700568 101 V 0.937168 2.656023 102 V 0.940301 2.589396 103 V 0.951233 2.714950 104 V 1.007937 2.256273 105 V 1.014392 2.336215 106 V 1.022955 2.836224 107 V 1.027244 2.465024 108 V 1.092086 3.076116 109 V 1.099203 2.654237 110 V 1.114144 2.823479 111 V 1.149209 2.616005 112 V 1.151863 2.999936 113 V 1.189454 2.470873 114 V 1.204052 2.548131 115 V 1.251269 2.394754 116 V 1.264394 2.522644 117 V 1.367267 2.620166 118 V 1.370450 2.851784 119 V 1.398335 2.557567 120 V 1.427062 2.655239 121 V 1.432162 2.569738 122 V 1.438597 2.643768 123 V 1.475739 2.604531 124 V 1.492043 2.727385 125 V 1.526425 2.731798 126 V 1.585290 2.729114 127 V 1.639985 2.848145 128 V 1.661089 2.867831 129 V 1.720439 2.847427 130 V 1.723417 2.956349 131 V 1.758453 2.890042 132 V 1.770893 3.084049 133 V 1.794191 3.089685 134 V 1.860010 3.080346 135 V 1.877778 3.223069 136 V 1.885340 3.369059 137 V 1.908420 3.243918 138 V 1.935616 3.247702 139 V 1.958247 3.419506 140 V 1.976518 3.549599 141 V 1.978375 3.699717 142 V 1.981018 3.551274 143 V 2.000538 3.502473 144 V 2.019368 3.666389 145 V 2.041592 3.521328 146 V 2.088896 3.490915 147 V 2.120237 3.689749 148 V 2.140822 3.517896 149 V 2.160210 3.640627 150 V 2.230115 3.505966 151 V 2.254877 3.549634 152 V 2.262029 3.557641 153 V 2.279894 3.600178 154 V 2.291936 3.680134 155 V 2.309604 3.817573 156 V 2.318546 3.601904 157 V 2.371176 3.779161 158 V 2.401508 3.844968 159 V 2.434362 3.875108 160 V 2.448089 3.771394 161 V 2.451440 3.854185 162 V 2.484077 3.927507 163 V 2.522259 3.909268 164 V 2.545383 4.007328 165 V 2.598901 4.362541 166 V 2.627403 4.427860 167 V 2.645180 4.262196 168 V 2.675689 4.223221 169 V 2.692960 4.304453 170 V 2.694418 4.369068 171 V 2.736158 4.291618 172 V 2.765924 4.303046 173 V 2.803893 4.577646 174 V 2.866863 4.485890 175 V 2.879943 4.651909 176 V 2.944565 4.768116 177 V 3.105767 4.916559 178 V 3.131190 4.838735 179 V 4.006230 10.862494 180 V 4.105771 10.794559 181 V 4.127667 10.147711 182 V 4.252019 10.394650 183 V 4.268091 10.250179 184 V 4.362066 10.479360 185 V 4.370179 10.258842 186 V 4.448577 10.340568 187 V 4.489350 10.367748 188 V 4.649656 10.705344 189 V 4.874519 11.552609 Total kinetic energy from orbitals= 4.958567159711D+02 Exact polarizability: 121.187 0.000 96.577 6.401 0.000 86.090 Approx polarizability: 204.011 0.002 180.117 8.212 -0.002 127.240 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -528.8230 -6.6006 0.0002 0.0007 0.0007 1.2585 Low frequencies --- 12.4827 98.5263 123.2976 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.6014192 5.1133734 9.0085503 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 -- -528.8230 98.5215 123.2941 Red. masses -- 6.9481 4.2689 2.4723 Frc consts -- 1.1448 0.0244 0.0221 IR Inten -- 0.4123 0.0098 10.1040 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.01 0.00 0.18 0.00 -0.18 0.00 0.15 2 6 0.28 -0.10 -0.20 -0.05 -0.06 -0.06 0.00 0.00 -0.02 3 6 0.28 0.10 -0.20 0.05 -0.06 0.06 0.00 0.00 -0.02 4 1 0.04 0.00 0.01 0.00 0.30 0.00 -0.67 0.00 0.06 5 1 -0.23 0.15 0.19 -0.07 -0.18 -0.15 -0.04 0.00 -0.01 6 1 -0.23 -0.15 0.19 0.07 -0.18 0.15 -0.04 0.00 -0.01 7 1 0.04 0.00 0.01 0.00 0.18 0.00 -0.11 0.00 0.63 8 8 0.03 0.02 0.03 -0.03 0.08 -0.15 0.09 -0.01 -0.13 9 8 0.03 -0.02 0.03 0.03 0.08 0.15 0.09 0.01 -0.13 10 6 -0.33 0.08 0.14 0.19 -0.06 0.01 0.01 0.00 0.03 11 6 -0.33 -0.08 0.14 -0.19 -0.06 -0.01 0.01 0.00 0.03 12 6 -0.01 -0.06 0.03 -0.08 0.09 -0.02 0.02 0.00 0.02 13 6 -0.01 0.06 0.03 0.08 0.09 0.02 0.02 0.00 0.02 14 1 -0.16 0.06 0.05 0.31 -0.06 0.07 0.02 0.00 0.03 15 1 -0.16 -0.06 0.05 -0.31 -0.06 -0.07 0.02 0.00 0.03 16 1 0.16 0.01 -0.14 -0.14 0.17 -0.03 0.03 0.00 0.01 17 1 0.16 -0.01 -0.14 0.14 0.17 0.03 0.03 0.00 0.01 18 6 0.00 0.00 -0.02 -0.07 -0.15 -0.02 -0.03 0.00 0.04 19 1 0.11 0.02 0.10 -0.07 -0.10 0.02 -0.06 0.01 0.02 20 1 0.03 -0.01 -0.14 -0.09 -0.24 -0.08 -0.04 -0.01 0.08 21 6 0.00 0.00 -0.02 0.07 -0.15 0.02 -0.03 0.00 0.04 22 1 0.03 0.01 -0.14 0.09 -0.24 0.08 -0.04 0.01 0.08 23 1 0.11 -0.02 0.10 0.07 -0.10 -0.02 -0.06 -0.01 0.02 4 5 6 A A A Frequencies -- 135.1376 173.0553 200.0875 Red. masses -- 4.5143 4.0368 1.8498 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0262 0.4433 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.19 0.00 0.15 0.00 0.00 0.00 2 6 -0.06 0.07 0.09 0.02 0.00 -0.09 -0.01 0.02 0.00 3 6 0.06 0.07 -0.09 0.02 0.00 -0.09 0.01 0.02 0.00 4 1 0.00 -0.21 0.00 -0.30 0.00 0.13 0.00 -0.05 0.00 5 1 0.09 0.09 0.06 0.09 0.01 -0.10 0.00 0.03 0.01 6 1 -0.09 0.09 -0.06 0.09 -0.01 -0.10 0.00 0.03 -0.01 7 1 0.00 0.06 0.00 -0.17 0.00 0.27 0.00 0.05 0.00 8 8 -0.08 0.02 0.18 -0.12 0.00 0.09 -0.04 0.01 0.05 9 8 0.08 0.02 -0.18 -0.12 0.00 0.09 0.04 0.01 -0.05 10 6 0.21 -0.07 -0.16 0.04 0.00 -0.06 0.00 -0.02 -0.01 11 6 -0.21 -0.07 0.16 0.04 0.00 -0.06 0.00 -0.02 0.01 12 6 -0.08 -0.02 0.08 -0.05 0.00 0.06 0.02 -0.03 -0.02 13 6 0.08 -0.02 -0.08 -0.05 0.00 0.06 -0.02 -0.03 0.02 14 1 0.28 -0.08 -0.22 0.04 0.00 -0.07 -0.03 -0.01 -0.02 15 1 -0.28 -0.08 0.22 0.04 0.00 -0.07 0.03 -0.01 0.02 16 1 -0.16 -0.05 0.15 -0.15 0.00 0.13 0.06 -0.02 -0.06 17 1 0.16 -0.05 -0.15 -0.15 0.00 0.13 -0.06 -0.02 0.06 18 6 0.03 0.01 0.05 0.21 0.00 -0.11 -0.16 0.01 0.05 19 1 0.20 0.04 0.23 0.30 0.01 -0.02 -0.42 0.21 -0.10 20 1 0.10 0.05 -0.13 0.24 -0.02 -0.23 -0.31 -0.16 0.31 21 6 -0.03 0.01 -0.05 0.21 0.00 -0.11 0.16 0.01 -0.05 22 1 -0.10 0.05 0.13 0.24 0.02 -0.23 0.31 -0.16 -0.31 23 1 -0.20 0.04 -0.23 0.30 -0.01 -0.02 0.42 0.21 0.10 7 8 9 A A A Frequencies -- 244.2568 278.3698 369.6589 Red. masses -- 6.9580 4.5426 3.0234 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3913 0.2553 0.6303 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.13 0.00 0.05 0.00 0.00 0.01 2 6 0.12 0.25 0.00 0.05 0.01 0.12 -0.12 0.00 0.16 3 6 -0.12 0.25 0.00 0.05 -0.01 0.12 -0.12 0.00 0.16 4 1 0.00 0.08 0.00 0.04 0.00 0.04 -0.05 0.00 0.00 5 1 0.22 0.31 0.01 0.08 -0.03 0.07 -0.18 -0.01 0.17 6 1 -0.22 0.31 -0.01 0.08 0.03 0.07 -0.18 0.01 0.17 7 1 0.00 -0.35 0.00 0.14 0.00 0.13 0.01 0.00 0.07 8 8 0.31 0.06 -0.10 0.17 -0.01 -0.01 0.03 -0.01 -0.03 9 8 -0.31 0.06 0.10 0.17 0.01 -0.01 0.03 0.01 -0.03 10 6 0.06 -0.10 -0.08 -0.05 -0.01 -0.10 -0.12 0.01 0.04 11 6 -0.06 -0.10 0.08 -0.05 0.01 -0.10 -0.12 -0.01 0.04 12 6 -0.02 -0.12 0.03 -0.25 0.00 0.08 0.04 0.00 -0.12 13 6 0.02 -0.12 -0.03 -0.25 0.00 0.08 0.04 0.00 -0.12 14 1 0.00 -0.09 -0.06 -0.08 -0.01 -0.12 -0.20 0.03 0.08 15 1 0.00 -0.09 0.06 -0.08 0.01 -0.12 -0.20 -0.03 0.08 16 1 -0.02 -0.14 0.05 -0.46 0.00 0.23 0.15 -0.02 -0.18 17 1 0.02 -0.14 -0.05 -0.46 0.00 0.23 0.15 0.02 -0.18 18 6 -0.04 -0.08 0.05 0.00 0.00 -0.11 0.13 0.00 -0.04 19 1 -0.05 0.00 0.07 0.02 0.01 -0.09 0.32 0.00 0.15 20 1 -0.05 -0.10 0.06 0.01 0.00 -0.14 0.19 -0.01 -0.28 21 6 0.04 -0.08 -0.05 0.00 0.00 -0.11 0.13 0.00 -0.04 22 1 0.05 -0.10 -0.06 0.01 0.00 -0.14 0.19 0.01 -0.28 23 1 0.05 0.00 -0.07 0.02 -0.01 -0.09 0.32 0.00 0.15 10 11 12 A A A Frequencies -- 507.8272 539.4785 592.9167 Red. masses -- 4.7174 4.0280 3.8952 Frc consts -- 0.7168 0.6907 0.8068 IR Inten -- 6.5671 0.8391 0.0386 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 2 6 0.20 0.00 -0.17 0.00 0.00 -0.03 0.19 0.00 -0.18 3 6 -0.20 0.00 0.17 0.00 0.00 0.03 -0.19 0.00 0.18 4 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 5 1 0.13 0.03 -0.12 0.10 -0.05 -0.11 0.24 -0.04 -0.23 6 1 -0.13 0.03 0.12 -0.10 -0.05 0.11 -0.24 -0.04 0.23 7 1 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 8 8 -0.06 0.03 0.06 -0.01 -0.01 0.01 -0.05 0.03 0.06 9 8 0.06 0.03 -0.06 0.01 -0.01 -0.01 0.05 0.03 -0.06 10 6 -0.11 0.05 0.02 -0.02 0.03 -0.14 0.10 -0.04 0.01 11 6 0.11 0.05 -0.02 0.02 0.03 0.14 -0.11 -0.03 -0.01 12 6 -0.14 0.04 0.20 0.21 0.14 0.00 0.04 -0.06 -0.16 13 6 0.14 0.04 -0.20 -0.21 0.14 0.00 -0.04 -0.06 0.16 14 1 0.03 0.03 0.06 0.01 0.05 0.10 -0.05 -0.02 -0.02 15 1 -0.03 0.03 -0.06 -0.01 0.05 -0.10 0.05 -0.02 0.02 16 1 -0.31 -0.03 0.37 0.45 0.05 -0.11 0.18 0.04 -0.33 17 1 0.31 -0.03 -0.37 -0.45 0.05 0.11 -0.18 0.04 0.33 18 6 0.02 -0.11 0.05 0.03 -0.15 0.16 -0.01 0.06 -0.04 19 1 -0.10 -0.10 -0.06 0.09 -0.09 0.25 0.17 0.03 0.11 20 1 -0.02 -0.10 0.17 0.08 -0.09 0.12 0.05 0.08 -0.25 21 6 -0.02 -0.11 -0.05 -0.03 -0.15 -0.16 0.01 0.06 0.04 22 1 0.02 -0.10 -0.17 -0.08 -0.09 -0.12 -0.05 0.08 0.25 23 1 0.10 -0.10 0.06 -0.09 -0.09 -0.25 -0.17 0.03 -0.11 13 14 15 A A A Frequencies -- 595.6407 707.3951 745.7546 Red. masses -- 5.4318 1.2350 5.6445 Frc consts -- 1.1354 0.3641 1.8496 IR Inten -- 0.8944 31.5989 1.8726 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.13 0.00 -0.13 2 6 -0.05 -0.02 0.07 0.01 -0.02 0.03 0.09 0.02 0.09 3 6 -0.05 0.02 0.07 0.01 0.02 0.03 0.09 -0.02 0.09 4 1 -0.02 0.00 -0.01 -0.03 0.00 -0.02 -0.26 0.00 -0.18 5 1 -0.20 0.00 0.14 -0.26 0.06 0.19 -0.14 -0.22 -0.04 6 1 -0.20 0.00 0.14 -0.26 -0.06 0.19 -0.14 0.22 -0.04 7 1 -0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.15 0.00 -0.10 8 8 -0.01 0.00 -0.01 -0.01 0.04 0.00 0.00 0.36 0.00 9 8 -0.01 0.00 -0.01 -0.01 -0.04 0.00 0.00 -0.36 0.00 10 6 0.02 0.31 -0.02 0.01 -0.05 -0.01 0.01 -0.01 -0.01 11 6 0.02 -0.31 -0.02 0.01 0.05 -0.01 0.01 0.01 -0.01 12 6 0.14 -0.03 0.17 -0.04 -0.02 0.04 0.03 0.01 -0.04 13 6 0.14 0.03 0.17 -0.04 0.02 0.04 0.03 -0.01 -0.04 14 1 0.04 0.30 -0.09 0.39 -0.11 -0.24 -0.20 0.02 0.13 15 1 0.04 -0.30 -0.09 0.39 0.11 -0.24 -0.20 -0.02 0.13 16 1 0.03 0.21 0.08 0.31 0.03 -0.24 -0.27 -0.07 0.22 17 1 0.03 -0.21 0.08 0.31 -0.03 -0.24 -0.27 0.07 0.22 18 6 -0.05 -0.05 -0.20 0.00 0.00 -0.02 0.02 0.01 0.00 19 1 -0.14 0.11 -0.20 -0.01 0.01 -0.02 -0.05 0.04 -0.05 20 1 -0.09 0.04 0.04 0.00 -0.02 -0.02 -0.03 -0.04 0.07 21 6 -0.05 0.05 -0.20 0.00 0.00 -0.02 0.02 -0.01 0.00 22 1 -0.09 -0.04 0.04 0.00 0.02 -0.02 -0.03 0.04 0.07 23 1 -0.14 -0.11 -0.20 -0.01 -0.01 -0.02 -0.05 -0.04 -0.05 16 17 18 A A A Frequencies -- 782.8964 811.9929 834.9219 Red. masses -- 1.2027 1.8122 1.4812 Frc consts -- 0.4343 0.7040 0.6084 IR Inten -- 8.7265 0.0033 19.2694 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.03 0.00 0.00 -0.03 0.00 2 6 0.01 -0.02 0.00 0.08 -0.07 0.02 -0.08 0.06 -0.05 3 6 0.01 0.02 0.00 -0.08 -0.07 -0.02 0.08 0.06 0.05 4 1 0.02 0.00 0.01 0.00 0.01 0.00 0.00 -0.06 0.00 5 1 -0.37 0.21 0.32 -0.18 0.05 0.21 0.36 -0.21 -0.42 6 1 -0.36 -0.21 0.32 0.18 0.05 -0.21 -0.36 -0.21 0.42 7 1 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.08 0.00 8 8 -0.01 -0.03 0.00 0.04 0.05 0.03 0.00 -0.01 0.01 9 8 -0.01 0.03 0.00 -0.04 0.05 -0.03 0.00 -0.01 -0.01 10 6 0.02 -0.05 0.00 -0.02 -0.06 0.01 -0.02 -0.02 0.01 11 6 0.02 0.05 0.00 0.02 -0.06 -0.01 0.02 -0.02 -0.01 12 6 0.03 0.00 -0.03 0.10 0.04 -0.02 0.06 0.01 0.00 13 6 0.03 0.00 -0.03 -0.10 0.04 0.02 -0.06 0.01 0.00 14 1 -0.06 -0.03 0.08 0.47 -0.14 -0.25 0.17 -0.05 -0.10 15 1 -0.06 0.03 0.08 -0.47 -0.14 0.25 -0.17 -0.05 0.10 16 1 -0.22 -0.09 0.21 -0.15 0.00 0.17 -0.14 -0.04 0.18 17 1 -0.22 0.09 0.21 0.15 0.00 -0.17 0.14 -0.04 -0.18 18 6 0.03 0.03 -0.02 0.03 0.02 -0.03 0.02 0.01 -0.06 19 1 -0.15 0.12 -0.15 -0.06 0.03 -0.11 -0.07 -0.02 -0.15 20 1 -0.07 -0.09 0.16 0.00 0.04 0.10 -0.03 -0.01 0.05 21 6 0.03 -0.03 -0.02 -0.03 0.02 0.03 -0.02 0.01 0.06 22 1 -0.07 0.09 0.16 0.00 0.04 -0.10 0.03 -0.01 -0.05 23 1 -0.15 -0.12 -0.15 0.06 0.03 0.11 0.07 -0.02 0.15 19 20 21 A A A Frequencies -- 840.1791 855.6461 875.8238 Red. masses -- 2.2464 1.4310 3.2616 Frc consts -- 0.9343 0.6173 1.4740 IR Inten -- 0.0201 0.2015 20.3568 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.12 0.00 2 6 0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 0.17 -0.08 3 6 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.17 0.08 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 5 1 -0.04 0.04 0.03 0.18 -0.12 -0.16 -0.35 0.38 0.20 6 1 -0.04 -0.04 0.03 0.18 0.12 -0.16 0.35 0.38 -0.20 7 1 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.16 0.00 8 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 9 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 10 6 0.03 -0.08 0.05 -0.02 -0.05 0.05 0.00 -0.04 0.01 11 6 0.03 0.08 0.05 -0.02 0.05 0.05 0.00 -0.04 -0.01 12 6 0.05 0.01 0.05 -0.02 0.01 0.04 0.04 0.02 -0.03 13 6 0.05 -0.01 0.05 -0.01 -0.01 0.04 -0.04 0.02 0.03 14 1 0.01 -0.07 0.24 -0.14 -0.03 0.18 0.21 -0.07 -0.09 15 1 0.01 0.07 0.24 -0.14 0.03 0.18 -0.21 -0.07 0.09 16 1 0.03 -0.02 0.09 0.26 -0.01 -0.14 -0.13 0.01 0.10 17 1 0.03 0.02 0.09 0.26 0.01 -0.14 0.13 0.01 -0.10 18 6 -0.11 0.14 -0.10 0.05 0.06 -0.08 0.02 0.01 0.01 19 1 0.21 -0.15 0.06 -0.22 0.31 -0.21 0.00 0.03 0.00 20 1 0.08 0.41 -0.35 -0.13 -0.18 0.17 0.01 0.04 0.05 21 6 -0.11 -0.14 -0.10 0.05 -0.06 -0.08 -0.02 0.01 -0.01 22 1 0.08 -0.41 -0.35 -0.13 0.18 0.17 -0.01 0.04 -0.05 23 1 0.21 0.15 0.06 -0.22 -0.31 -0.21 0.00 0.03 0.00 22 23 24 A A A Frequencies -- 924.8033 948.6773 961.8720 Red. masses -- 2.2214 3.1666 1.2944 Frc consts -- 1.1194 1.6791 0.7056 IR Inten -- 0.6123 48.4222 1.5859 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.00 0.32 0.00 -0.01 0.00 -0.01 2 6 -0.03 0.00 -0.01 0.04 0.01 0.03 0.00 -0.03 0.03 3 6 0.03 0.00 0.01 -0.04 0.01 -0.03 0.00 0.03 0.03 4 1 0.00 -0.05 0.00 0.00 0.19 0.00 -0.02 0.00 -0.01 5 1 0.01 -0.10 -0.11 0.39 0.20 0.06 0.12 -0.20 -0.15 6 1 -0.01 -0.10 0.11 -0.39 0.20 -0.06 0.12 0.20 -0.15 7 1 0.00 -0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 8 8 0.01 0.04 0.01 0.03 -0.16 0.03 -0.01 -0.02 -0.01 9 8 -0.01 0.04 -0.01 -0.03 -0.16 -0.03 -0.01 0.02 -0.01 10 6 -0.02 -0.12 0.09 0.00 -0.03 0.02 -0.05 0.01 0.06 11 6 0.02 -0.12 -0.09 0.00 -0.03 -0.02 -0.05 -0.01 0.06 12 6 -0.04 0.04 -0.04 0.02 0.01 -0.04 0.03 -0.03 -0.04 13 6 0.04 0.04 0.04 -0.02 0.01 0.04 0.03 0.03 -0.04 14 1 -0.05 -0.11 0.25 -0.06 -0.02 0.08 0.50 -0.07 -0.15 15 1 0.05 -0.11 -0.26 0.06 -0.02 -0.08 0.50 0.07 -0.15 16 1 -0.22 0.24 -0.07 -0.22 0.03 0.11 -0.24 -0.10 0.20 17 1 0.22 0.24 0.07 0.22 0.03 -0.11 -0.24 0.10 0.20 18 6 0.05 0.04 0.14 0.01 0.01 0.04 0.00 0.04 -0.02 19 1 0.05 0.20 0.21 0.00 0.05 0.05 -0.02 0.15 0.02 20 1 0.09 0.24 0.28 0.02 0.06 0.06 -0.03 -0.01 0.01 21 6 -0.05 0.04 -0.14 -0.01 0.01 -0.04 0.00 -0.04 -0.02 22 1 -0.09 0.24 -0.28 -0.02 0.06 -0.06 -0.03 0.01 0.01 23 1 -0.05 0.20 -0.21 0.00 0.05 -0.05 -0.02 -0.15 0.02 25 26 27 A A A Frequencies -- 962.4938 1007.0708 1012.0953 Red. masses -- 1.7863 5.4125 1.7601 Frc consts -- 0.9750 3.2342 1.0622 IR Inten -- 12.9696 19.6687 7.3886 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.27 0.00 0.27 0.00 0.02 0.00 2 6 0.01 0.01 -0.01 -0.21 0.06 -0.18 -0.02 0.02 0.01 3 6 -0.01 0.01 0.01 -0.21 -0.06 -0.18 0.02 0.02 -0.01 4 1 0.00 0.03 0.00 0.26 0.00 0.27 0.00 0.00 0.00 5 1 0.07 0.04 -0.01 -0.15 0.24 -0.08 0.08 -0.01 -0.05 6 1 -0.07 0.04 0.01 -0.15 -0.24 -0.08 -0.08 -0.01 0.05 7 1 0.00 0.06 0.00 0.27 0.00 0.26 0.00 0.02 0.00 8 8 0.00 -0.02 0.00 0.05 0.16 0.02 0.01 -0.01 0.00 9 8 0.00 -0.02 0.00 0.05 -0.17 0.02 -0.01 -0.01 0.00 10 6 -0.01 -0.10 0.02 -0.02 0.03 0.04 -0.05 0.09 0.04 11 6 0.01 -0.10 -0.02 -0.02 -0.03 0.04 0.05 0.09 -0.04 12 6 -0.03 0.04 0.12 0.00 -0.01 -0.03 -0.08 -0.06 -0.05 13 6 0.03 0.04 -0.12 0.00 0.01 -0.03 0.08 -0.06 0.05 14 1 0.13 -0.11 0.01 0.23 0.00 -0.02 0.49 0.00 -0.34 15 1 -0.13 -0.11 -0.01 0.23 0.00 -0.02 -0.49 0.00 0.33 16 1 0.51 0.13 -0.33 -0.09 -0.01 0.04 0.15 0.02 -0.27 17 1 -0.51 0.13 0.33 -0.09 0.01 0.04 -0.15 0.02 0.27 18 6 0.02 0.04 -0.06 0.01 0.02 -0.01 0.02 -0.03 0.08 19 1 -0.06 0.08 -0.12 -0.04 0.12 0.00 0.01 -0.05 0.06 20 1 -0.02 0.06 0.09 -0.02 -0.04 0.00 0.04 -0.01 0.05 21 6 -0.02 0.04 0.06 0.01 -0.02 -0.01 -0.02 -0.03 -0.08 22 1 0.02 0.06 -0.09 -0.02 0.04 0.00 -0.04 -0.01 -0.05 23 1 0.06 0.08 0.12 -0.04 -0.12 0.00 -0.01 -0.05 -0.06 28 29 30 A A A Frequencies -- 1022.2371 1053.6321 1071.1425 Red. masses -- 2.7683 1.9941 2.0400 Frc consts -- 1.7044 1.3043 1.3791 IR Inten -- 5.1892 5.9466 96.9580 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.03 0.00 0.02 0.00 -0.12 0.00 -0.13 2 6 0.01 0.02 0.00 -0.03 0.01 -0.03 -0.04 0.11 -0.03 3 6 0.01 -0.02 0.00 0.03 0.01 0.03 -0.04 -0.11 -0.03 4 1 -0.01 0.00 -0.02 0.00 -0.05 0.00 -0.09 0.00 -0.11 5 1 -0.01 0.13 0.09 -0.06 0.00 -0.03 0.29 0.50 0.16 6 1 -0.01 -0.13 0.09 0.06 0.00 0.03 0.29 -0.50 0.16 7 1 -0.03 0.00 -0.03 0.00 -0.02 0.00 -0.12 0.00 -0.11 8 8 0.01 0.00 0.01 0.02 -0.01 0.01 0.08 0.00 0.06 9 8 0.01 0.00 0.01 -0.02 -0.01 -0.01 0.08 0.00 0.06 10 6 0.05 0.13 -0.02 -0.07 -0.04 0.05 -0.03 0.00 0.04 11 6 0.05 -0.13 -0.02 0.07 -0.04 -0.05 -0.03 0.00 0.04 12 6 -0.11 -0.11 -0.07 0.03 0.02 0.06 0.01 0.03 0.00 13 6 -0.11 0.11 -0.07 -0.03 0.02 -0.06 0.01 -0.03 0.00 14 1 0.15 0.17 0.33 0.13 -0.07 -0.06 0.14 -0.03 -0.08 15 1 0.15 -0.17 0.33 -0.13 -0.07 0.06 0.14 0.03 -0.08 16 1 0.03 -0.07 -0.21 0.00 0.01 0.08 -0.05 0.08 0.01 17 1 0.03 0.07 -0.21 0.00 0.01 -0.08 -0.05 -0.08 0.01 18 6 0.03 0.15 0.06 -0.17 0.01 0.01 -0.01 -0.01 -0.02 19 1 0.03 0.17 0.06 0.25 -0.05 0.38 0.00 0.12 0.05 20 1 0.05 0.32 0.23 0.02 0.13 -0.44 -0.03 -0.10 -0.06 21 6 0.03 -0.15 0.06 0.17 0.01 -0.01 -0.01 0.01 -0.02 22 1 0.05 -0.32 0.23 -0.02 0.13 0.44 -0.03 0.10 -0.06 23 1 0.03 -0.17 0.06 -0.25 -0.05 -0.38 0.00 -0.12 0.05 31 32 33 A A A Frequencies -- 1095.3053 1111.4549 1158.1922 Red. masses -- 3.1549 1.7231 1.4830 Frc consts -- 2.2300 1.2541 1.1721 IR Inten -- 0.6397 0.6255 6.9893 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.12 0.00 0.01 0.00 0.01 -0.12 0.00 0.14 2 6 0.13 0.00 0.21 0.01 -0.01 0.00 0.02 0.01 0.01 3 6 -0.13 0.00 -0.21 0.01 0.01 0.00 0.02 -0.01 0.01 4 1 0.00 0.19 0.00 0.01 0.00 0.01 0.61 0.00 0.29 5 1 0.58 -0.12 -0.04 -0.03 -0.03 0.00 0.02 0.01 0.01 6 1 -0.58 -0.12 0.04 -0.03 0.03 0.00 0.02 -0.01 0.01 7 1 0.00 0.16 0.00 0.01 0.00 0.01 -0.27 0.00 -0.65 8 8 -0.10 0.04 -0.10 -0.01 0.00 0.00 0.02 0.01 -0.05 9 8 0.10 0.04 0.10 -0.01 0.00 0.00 0.02 -0.01 -0.05 10 6 -0.02 -0.01 0.02 -0.04 0.00 -0.06 0.00 0.00 0.00 11 6 0.02 -0.01 -0.02 -0.04 0.00 -0.06 0.00 0.00 0.00 12 6 0.02 0.01 0.01 0.04 0.10 0.03 0.00 0.00 0.00 13 6 -0.02 0.01 -0.01 0.04 -0.10 0.03 0.00 0.00 0.00 14 1 0.04 -0.03 -0.01 -0.10 -0.03 -0.31 0.02 0.00 0.02 15 1 -0.04 -0.03 0.01 -0.10 0.03 -0.31 0.02 0.00 0.02 16 1 -0.01 0.01 0.02 -0.13 0.47 -0.10 -0.01 0.02 -0.01 17 1 0.01 0.01 -0.02 -0.13 -0.47 -0.10 -0.01 -0.02 -0.01 18 6 -0.04 0.00 0.01 0.02 0.11 0.05 0.00 0.00 0.00 19 1 0.05 -0.01 0.08 0.03 0.24 0.11 0.01 0.03 0.02 20 1 0.01 0.05 -0.09 0.01 0.16 0.12 -0.01 -0.03 -0.02 21 6 0.04 0.00 -0.01 0.02 -0.11 0.05 0.00 0.00 0.00 22 1 -0.01 0.05 0.09 0.01 -0.16 0.12 -0.01 0.03 -0.02 23 1 -0.05 -0.01 -0.08 0.03 -0.24 0.11 0.01 -0.03 0.02 34 35 36 A A A Frequencies -- 1184.5433 1184.7826 1206.1945 Red. masses -- 1.1409 1.1724 1.8403 Frc consts -- 0.9432 0.9696 1.5775 IR Inten -- 47.0185 0.0017 208.2365 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.01 0.00 0.00 0.00 0.09 0.00 0.06 2 6 0.03 0.01 0.01 0.00 0.00 0.00 0.06 0.05 0.05 3 6 0.03 -0.01 0.01 0.00 0.00 0.00 0.06 -0.05 0.05 4 1 -0.05 0.00 -0.01 0.00 -0.02 0.00 -0.03 0.00 0.03 5 1 0.00 0.03 0.05 0.00 0.00 -0.01 0.31 0.31 0.18 6 1 0.00 -0.03 0.05 0.00 0.00 0.01 0.31 -0.31 0.18 7 1 0.04 0.00 0.06 0.00 0.02 0.00 0.09 0.00 0.09 8 8 -0.03 0.00 -0.02 0.00 0.00 0.00 -0.10 0.02 -0.08 9 8 -0.03 0.00 -0.02 0.00 0.00 0.00 -0.10 -0.02 -0.08 10 6 0.02 0.00 0.01 -0.04 -0.04 -0.05 0.01 0.01 0.00 11 6 0.02 0.00 0.01 0.04 -0.04 0.05 0.01 -0.01 0.00 12 6 -0.01 0.02 -0.01 -0.02 0.03 -0.02 0.00 -0.01 0.00 13 6 -0.01 -0.02 -0.01 0.02 0.03 0.02 0.00 0.01 0.00 14 1 0.18 0.02 0.37 -0.29 -0.05 -0.46 -0.10 0.00 -0.18 15 1 0.18 -0.02 0.37 0.29 -0.05 0.46 -0.10 0.00 -0.18 16 1 -0.17 0.38 -0.15 -0.16 0.36 -0.15 0.10 -0.23 0.09 17 1 -0.17 -0.38 -0.15 0.16 0.36 0.15 0.10 0.23 0.09 18 6 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 -0.02 0.00 -0.01 19 1 0.02 0.03 0.05 -0.01 -0.10 -0.05 0.07 0.27 0.20 20 1 -0.06 -0.28 -0.19 -0.01 -0.06 -0.04 -0.02 -0.01 -0.02 21 6 -0.01 0.02 0.00 0.01 -0.01 0.01 -0.02 0.00 -0.01 22 1 -0.06 0.28 -0.19 0.01 -0.06 0.04 -0.02 0.01 -0.02 23 1 0.02 -0.03 0.05 0.01 -0.10 0.05 0.07 -0.27 0.20 37 38 39 A A A Frequencies -- 1208.1191 1236.3033 1298.8964 Red. masses -- 1.0528 1.1805 1.0918 Frc consts -- 0.9053 1.0631 1.0853 IR Inten -- 0.0165 22.2955 3.1958 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 2 6 0.00 0.00 0.01 -0.01 -0.01 -0.03 0.01 0.01 0.01 3 6 0.00 0.00 -0.01 -0.01 0.01 -0.03 -0.01 0.01 -0.01 4 1 0.00 0.70 0.00 -0.02 0.00 -0.02 0.00 0.03 0.00 5 1 0.02 0.03 0.02 -0.21 -0.15 -0.07 -0.03 -0.05 -0.02 6 1 -0.02 0.03 -0.02 -0.21 0.15 -0.07 0.03 -0.05 0.02 7 1 0.00 -0.71 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 8 8 -0.02 -0.01 0.02 0.03 -0.01 0.03 0.00 0.00 0.00 9 8 0.02 -0.01 -0.02 0.03 0.01 0.03 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.04 0.01 -0.02 -0.02 0.00 0.01 11 6 0.00 0.00 0.00 0.04 -0.01 -0.02 0.02 0.00 -0.01 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 13 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 14 1 -0.01 0.00 -0.01 -0.10 0.02 -0.03 -0.01 -0.01 -0.04 15 1 0.01 0.00 0.01 -0.10 -0.02 -0.03 0.01 -0.01 0.04 16 1 0.00 0.01 0.00 0.05 -0.14 0.05 -0.02 0.02 0.00 17 1 0.00 0.01 0.00 0.05 0.14 0.05 0.02 0.02 0.00 18 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 -0.01 -0.02 19 1 0.00 -0.01 0.00 0.10 0.41 0.33 0.04 0.51 0.21 20 1 0.00 0.01 0.00 -0.06 -0.22 -0.21 -0.07 -0.40 -0.14 21 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 -0.01 0.02 22 1 0.00 0.01 0.00 -0.06 0.22 -0.21 0.07 -0.40 0.14 23 1 0.00 -0.01 0.00 0.10 -0.41 0.33 -0.04 0.51 -0.21 40 41 42 A A A Frequencies -- 1307.2816 1318.7105 1371.3557 Red. masses -- 1.2656 1.9469 1.3132 Frc consts -- 1.2743 1.9947 1.4551 IR Inten -- 0.0002 6.0249 0.8590 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.06 -0.06 -0.05 0.02 0.03 -0.01 0.00 0.00 0.00 3 6 0.06 -0.06 0.05 0.02 -0.03 -0.01 0.00 0.00 0.00 4 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 5 1 0.38 0.46 0.23 -0.16 -0.08 -0.04 0.00 0.00 0.00 6 1 -0.38 0.46 -0.23 -0.16 0.08 -0.04 0.00 0.00 0.00 7 1 0.00 -0.25 0.00 0.01 0.00 0.03 0.00 -0.03 0.00 8 8 -0.01 0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 9 8 0.01 0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.05 -0.02 0.10 -0.02 -0.01 -0.03 11 6 0.00 0.00 0.00 0.05 0.02 0.10 0.02 -0.01 0.03 12 6 0.00 0.00 0.00 -0.05 0.05 -0.05 0.02 -0.04 0.02 13 6 0.00 0.00 0.00 -0.05 -0.05 -0.05 -0.02 -0.04 -0.02 14 1 0.00 0.00 0.00 -0.02 -0.02 0.02 0.17 -0.01 0.28 15 1 0.00 0.00 0.00 -0.02 0.02 0.02 -0.17 -0.01 -0.28 16 1 -0.01 0.01 0.00 -0.09 0.14 -0.09 -0.11 0.24 -0.09 17 1 0.01 0.01 0.00 -0.09 -0.14 -0.09 0.11 0.24 0.09 18 6 0.00 0.00 -0.01 -0.01 -0.12 -0.08 0.02 0.08 0.06 19 1 0.01 0.05 0.03 0.07 0.23 0.17 -0.08 -0.24 -0.18 20 1 -0.01 -0.04 -0.01 0.09 0.42 0.34 -0.06 -0.36 -0.27 21 6 0.00 0.00 0.01 -0.01 0.12 -0.08 -0.02 0.08 -0.06 22 1 0.01 -0.04 0.01 0.09 -0.42 0.34 0.06 -0.36 0.27 23 1 -0.01 0.05 -0.03 0.07 -0.23 0.17 0.08 -0.24 0.18 43 44 45 A A A Frequencies -- 1403.4387 1453.8215 1464.5498 Red. masses -- 1.5892 2.5662 1.3329 Frc consts -- 1.8442 3.1956 1.6844 IR Inten -- 2.7746 81.0496 4.2216 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.02 0.00 0.02 0.00 -0.12 0.00 2 6 0.00 0.00 0.00 0.07 0.21 0.01 -0.04 -0.03 -0.03 3 6 0.00 0.00 0.00 0.07 -0.21 0.01 0.04 -0.03 0.03 4 1 0.00 -0.04 0.00 -0.02 0.00 0.01 0.00 0.70 0.00 5 1 0.01 0.00 -0.01 -0.39 -0.15 -0.17 0.10 0.14 0.05 6 1 -0.01 0.00 0.01 -0.39 0.15 -0.17 -0.10 0.14 -0.05 7 1 0.00 -0.04 0.00 0.02 0.00 -0.01 0.00 0.64 0.00 8 8 0.00 0.00 0.00 -0.02 -0.03 0.00 0.04 0.02 0.03 9 8 0.00 0.00 0.00 -0.02 0.03 0.00 -0.04 0.02 -0.03 10 6 0.04 -0.04 0.09 0.02 0.05 0.08 0.00 0.00 0.00 11 6 -0.04 -0.04 -0.09 0.02 -0.05 0.08 0.00 0.00 0.00 12 6 -0.01 0.06 0.00 -0.03 0.06 -0.03 0.00 0.00 0.00 13 6 0.01 0.06 0.00 -0.03 -0.06 -0.03 0.00 0.00 0.00 14 1 -0.21 -0.05 -0.30 -0.04 0.03 -0.27 -0.01 0.00 0.00 15 1 0.21 -0.05 0.30 -0.04 -0.03 -0.27 0.01 0.00 0.00 16 1 0.20 -0.39 0.16 0.05 -0.07 0.00 0.00 -0.01 0.01 17 1 -0.20 -0.39 -0.16 0.05 0.07 0.00 0.00 -0.01 -0.01 18 6 0.03 0.05 0.09 0.01 0.07 0.00 0.00 0.01 0.00 19 1 -0.07 -0.16 -0.11 -0.02 -0.24 -0.17 0.02 -0.02 0.01 20 1 -0.01 -0.24 -0.16 -0.07 -0.20 -0.11 -0.02 -0.05 0.00 21 6 -0.03 0.05 -0.09 0.01 -0.07 0.00 0.00 0.01 0.00 22 1 0.01 -0.24 0.16 -0.07 0.20 -0.11 0.02 -0.05 0.00 23 1 0.07 -0.16 0.11 -0.02 0.24 -0.17 -0.02 -0.02 -0.01 46 47 48 A A A Frequencies -- 1482.8111 1521.1451 1540.2819 Red. masses -- 1.9114 1.1015 1.2956 Frc consts -- 2.4762 1.5017 1.8110 IR Inten -- 17.0291 1.3328 6.2113 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 2 6 0.01 0.07 0.00 0.00 0.00 0.00 0.01 0.06 0.01 3 6 0.01 -0.07 0.00 0.00 0.00 0.00 0.01 -0.06 0.01 4 1 -0.01 0.00 0.00 0.00 -0.02 0.00 0.09 0.00 0.02 5 1 -0.11 -0.04 -0.06 -0.01 -0.01 0.00 -0.06 -0.03 -0.05 6 1 -0.11 0.04 -0.06 0.01 -0.01 0.00 -0.06 0.03 -0.05 7 1 0.00 0.00 -0.01 0.00 -0.03 0.00 0.01 0.00 0.08 8 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 9 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 10 6 -0.09 0.00 -0.12 -0.01 -0.01 -0.01 -0.02 -0.02 -0.02 11 6 -0.09 0.00 -0.12 0.01 -0.01 0.01 -0.02 0.02 -0.02 12 6 0.02 0.11 0.03 -0.02 0.01 -0.02 0.02 -0.06 0.02 13 6 0.02 -0.11 0.03 0.02 0.01 0.02 0.02 0.06 0.02 14 1 0.30 0.00 0.41 0.02 -0.01 0.02 0.00 -0.02 0.03 15 1 0.30 0.00 0.41 -0.02 -0.01 -0.02 0.00 0.02 0.03 16 1 0.20 -0.23 0.18 0.02 -0.06 0.01 -0.03 0.05 -0.02 17 1 0.20 0.23 0.18 -0.02 -0.06 -0.01 -0.03 -0.05 -0.02 18 6 0.01 -0.03 0.01 -0.01 0.04 -0.04 0.01 -0.04 0.05 19 1 0.06 0.05 0.10 0.36 -0.25 0.21 -0.35 0.26 -0.18 20 1 0.01 0.09 0.17 -0.23 -0.26 0.37 0.23 0.26 -0.34 21 6 0.01 0.03 0.01 0.01 0.04 0.04 0.01 0.04 0.05 22 1 0.01 -0.09 0.17 0.23 -0.26 -0.37 0.23 -0.26 -0.34 23 1 0.06 -0.05 0.10 -0.36 -0.25 -0.21 -0.35 -0.26 -0.18 49 50 51 A A A Frequencies -- 1559.5847 1583.0502 1601.7093 Red. masses -- 2.9909 1.0960 3.6474 Frc consts -- 4.2862 1.6183 5.5132 IR Inten -- 8.0780 7.1259 1.9659 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.06 0.00 -0.06 0.00 0.00 0.00 2 6 0.00 -0.13 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 3 6 0.00 0.13 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 4 1 0.03 0.00 0.00 0.70 0.00 0.12 0.00 0.00 0.00 5 1 0.09 0.06 0.14 0.00 0.00 0.01 -0.02 0.00 0.01 6 1 0.09 -0.06 0.14 0.00 0.00 0.01 0.02 0.00 -0.01 7 1 0.00 0.00 0.04 0.09 0.00 0.68 0.00 0.00 0.00 8 8 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 9 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 10 6 0.05 0.08 0.06 0.00 0.00 0.00 0.14 0.08 0.17 11 6 0.05 -0.08 0.06 0.00 0.00 0.00 -0.14 0.08 -0.17 12 6 -0.07 0.22 -0.05 0.00 0.00 0.00 0.16 -0.12 0.16 13 6 -0.07 -0.22 -0.05 0.00 0.00 0.00 -0.16 -0.12 -0.16 14 1 0.06 0.09 0.02 0.00 0.00 0.00 -0.14 0.10 -0.25 15 1 0.06 -0.09 0.02 0.00 0.00 0.00 0.14 0.10 0.25 16 1 0.15 -0.21 0.10 0.00 0.00 0.00 -0.09 0.45 -0.04 17 1 0.15 0.21 0.10 0.00 0.00 0.00 0.09 0.45 0.04 18 6 0.01 0.01 0.03 0.00 0.01 0.00 0.02 0.00 0.03 19 1 -0.28 0.08 -0.22 0.04 -0.03 0.03 0.11 -0.06 0.09 20 1 0.14 0.07 -0.37 -0.03 -0.04 0.03 -0.04 -0.01 0.23 21 6 0.01 -0.01 0.03 0.00 -0.01 0.00 -0.02 0.00 -0.03 22 1 0.14 -0.07 -0.37 -0.03 0.04 0.03 0.04 -0.01 -0.23 23 1 -0.28 -0.09 -0.22 0.04 0.03 0.03 -0.11 -0.07 -0.09 52 53 54 A A A Frequencies -- 3017.4187 3020.9081 3036.3418 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6743 5.8096 IR Inten -- 20.5765 106.6758 72.4726 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.00 -0.06 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 -0.19 0.00 0.82 0.01 0.00 -0.05 5 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.52 0.00 -0.11 -0.01 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 15 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.03 -0.02 0.04 0.00 0.00 0.00 -0.02 -0.02 0.04 19 1 0.46 0.22 -0.47 0.02 0.01 -0.01 0.45 0.21 -0.45 20 1 -0.12 0.04 -0.02 -0.04 0.01 -0.01 -0.19 0.07 -0.04 21 6 0.03 -0.02 -0.04 0.00 0.00 0.00 -0.02 0.02 0.04 22 1 0.12 0.04 0.02 -0.04 -0.01 -0.01 -0.19 -0.07 -0.04 23 1 -0.46 0.22 0.47 0.02 -0.01 -0.01 0.45 -0.21 -0.45 55 56 57 A A A Frequencies -- 3061.2009 3069.1175 3087.3864 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1577 6.0495 6.1418 IR Inten -- 86.4999 7.6580 35.9215 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.06 0.00 0.00 0.00 -0.01 0.00 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.09 0.00 -0.50 0.00 0.00 0.00 0.02 0.00 -0.09 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.84 0.00 -0.15 0.00 0.00 0.00 0.05 0.00 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.03 0.00 15 1 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.06 0.02 -0.01 0.06 -0.02 0.00 19 1 0.00 0.00 0.00 0.07 0.04 -0.08 -0.12 -0.07 0.14 20 1 0.06 -0.02 0.02 0.62 -0.25 0.18 -0.60 0.24 -0.18 21 6 0.00 0.00 0.00 0.06 0.02 0.01 0.06 0.02 0.00 22 1 0.06 0.02 0.02 -0.62 -0.25 -0.18 -0.60 -0.24 -0.18 23 1 0.00 0.00 0.00 -0.07 0.04 0.08 -0.12 0.07 0.14 58 59 60 A A A Frequencies -- 3153.4888 3159.2499 3171.8833 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4743 IR Inten -- 4.9208 5.7969 49.5595 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.04 0.00 -0.01 -0.05 0.00 -0.01 -0.04 0.00 11 6 0.01 -0.04 0.00 -0.01 0.05 0.00 0.01 -0.04 0.00 12 6 0.02 0.02 0.03 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 13 6 -0.02 0.02 -0.03 -0.01 0.01 -0.02 0.02 -0.02 0.03 14 1 0.05 0.50 -0.04 0.07 0.63 -0.06 0.05 0.49 -0.04 15 1 -0.05 0.50 0.04 0.07 -0.63 -0.06 -0.05 0.49 0.04 16 1 -0.25 -0.25 -0.35 0.15 0.15 0.21 0.25 0.25 0.36 17 1 0.25 -0.25 0.35 0.15 -0.15 0.21 -0.25 0.25 -0.36 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 20 1 -0.02 0.01 -0.01 0.03 -0.01 0.01 -0.01 0.00 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.02 0.01 0.01 0.03 0.01 0.01 0.01 0.00 0.01 23 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 61 62 63 A A A Frequencies -- 3185.8076 3290.9024 3307.6412 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9544 7.0985 IR Inten -- 30.7690 0.0858 1.5883 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.02 0.04 -0.05 -0.02 0.04 -0.05 3 6 0.00 0.00 0.00 0.02 0.04 0.05 -0.02 -0.04 -0.05 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 0.00 0.00 0.00 0.18 -0.43 0.53 0.18 -0.43 0.53 6 1 0.00 0.00 0.00 -0.18 -0.43 -0.53 0.18 0.43 0.53 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.858041782.030581902.36466 X 0.99987 0.00000 0.01599 Y 0.00000 1.00000 0.00002 Z -0.01599 -0.00002 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91007 1.01274 0.94868 1 imaginary frequencies ignored. Zero-point vibrational energy 509189.0 (Joules/Mol) 121.69910 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.75 177.39 194.43 248.99 287.88 (Kelvin) 351.43 400.51 531.86 730.65 776.19 853.07 856.99 1017.78 1072.97 1126.41 1168.28 1201.26 1208.83 1231.08 1260.11 1330.58 1364.93 1383.92 1384.81 1448.95 1456.18 1470.77 1515.94 1541.13 1575.90 1599.13 1666.38 1704.29 1704.64 1735.44 1738.21 1778.76 1868.82 1880.88 1897.33 1973.07 2019.23 2091.72 2107.16 2133.43 2188.59 2216.12 2243.89 2277.65 2304.50 4341.39 4346.41 4368.61 4404.38 4415.77 4442.05 4537.16 4545.45 4563.63 4583.66 4734.87 4758.95 Zero-point correction= 0.193940 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159505 Sum of electronic and zero-point Energies= -500.294729 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329164 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.548 36.599 94.078 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.770 30.638 23.559 Vibration 1 0.604 1.950 3.483 Vibration 2 0.610 1.930 3.048 Vibration 3 0.613 1.918 2.872 Vibration 4 0.627 1.876 2.402 Vibration 5 0.638 1.840 2.132 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.714 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.429505D-73 -73.367031 -168.933833 Total V=0 0.690112D+16 15.838919 36.470460 Vib (Bot) 0.909400D-87 -87.041245 -200.419873 Vib (Bot) 1 0.208367D+01 0.318828 0.734129 Vib (Bot) 2 0.165620D+01 0.219113 0.504526 Vib (Bot) 3 0.150660D+01 0.177997 0.409853 Vib (Bot) 4 0.116335D+01 0.065710 0.151302 Vib (Bot) 5 0.996507D+00 -0.001520 -0.003499 Vib (Bot) 6 0.801197D+00 -0.096261 -0.221649 Vib (Bot) 7 0.691263D+00 -0.160357 -0.369235 Vib (Bot) 8 0.492620D+00 -0.307488 -0.708017 Vib (Bot) 9 0.321385D+00 -0.492975 -1.135116 Vib (Bot) 10 0.293827D+00 -0.531909 -1.224766 Vib (Bot) 11 0.253672D+00 -0.595727 -1.371712 Vib (Bot) 12 0.251811D+00 -0.598925 -1.379077 Vib (V=0) 0.146119D+03 2.164706 4.984419 Vib (V=0) 1 0.264282D+01 0.422067 0.971845 Vib (V=0) 2 0.223003D+01 0.348310 0.802014 Vib (V=0) 3 0.208740D+01 0.319605 0.735919 Vib (V=0) 4 0.176625D+01 0.247051 0.568856 Vib (V=0) 5 0.161491D+01 0.208149 0.479280 Vib (V=0) 6 0.144441D+01 0.159691 0.367703 Vib (V=0) 7 0.135314D+01 0.131342 0.302426 Vib (V=0) 8 0.120191D+01 0.079871 0.183910 Vib (V=0) 9 0.109438D+01 0.039168 0.090188 Vib (V=0) 10 0.107994D+01 0.033401 0.076908 Vib (V=0) 11 0.106067D+01 0.025580 0.058900 Vib (V=0) 12 0.105983D+01 0.025236 0.058108 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640670D+06 5.806634 13.370269 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001777 0.000000521 -0.000000649 2 6 0.000000196 0.000002179 -0.000001185 3 6 -0.000005827 -0.000002414 0.000000013 4 1 -0.000000901 0.000000295 -0.000001794 5 1 -0.000001124 -0.000000196 0.000000785 6 1 -0.000000714 -0.000000415 -0.000000266 7 1 -0.000000394 0.000000404 -0.000000200 8 8 0.000001198 0.000001902 0.000000972 9 8 0.000002497 -0.000001467 -0.000000204 10 6 -0.000001670 -0.000003599 -0.000000923 11 6 0.000002378 0.000000518 0.000000040 12 6 -0.000002146 -0.000000027 0.000000383 13 6 0.000002406 0.000001492 0.000003589 14 1 0.000000787 -0.000000230 -0.000001772 15 1 -0.000000746 -0.000000046 -0.000001407 16 1 0.000000648 0.000000275 -0.000000427 17 1 0.000000864 -0.000000139 -0.000000743 18 6 -0.000000181 -0.000000004 0.000002829 19 1 0.000000690 -0.000000363 0.000000996 20 1 0.000000206 -0.000001133 -0.000001557 21 6 -0.000000073 0.000000932 -0.000000059 22 1 0.000000727 0.000001022 0.000001355 23 1 -0.000000597 0.000000496 0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005827 RMS 0.000001456 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003530 RMS 0.000000660 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03190 0.00087 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01688 0.01857 0.02067 0.02137 0.02234 Eigenvalues --- 0.02574 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04650 0.04939 Eigenvalues --- 0.05186 0.05246 0.05743 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11253 Eigenvalues --- 0.11861 0.12445 0.12617 0.15481 0.16307 Eigenvalues --- 0.18370 0.18745 0.23372 0.24269 0.26917 Eigenvalues --- 0.27588 0.29672 0.30155 0.30786 0.32286 Eigenvalues --- 0.32448 0.32888 0.34622 0.35303 0.35333 Eigenvalues --- 0.35475 0.35567 0.36577 0.38193 0.38370 Eigenvalues --- 0.41332 0.41741 0.43946 Eigenvectors required to have negative eigenvalues: R11 R8 D16 D14 D35 1 -0.56540 -0.56536 0.16959 -0.16958 -0.14496 D23 D19 D15 R5 D69 1 0.14495 0.11839 -0.11837 0.11436 0.11054 Angle between quadratic step and forces= 75.04 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006660 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R2 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R3 2.69180 0.00000 0.00000 0.00000 0.00000 2.69179 R4 2.69179 0.00000 0.00000 0.00001 0.00001 2.69179 R5 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R6 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R7 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R8 4.37601 0.00000 0.00000 -0.00011 -0.00011 4.37590 R9 2.03575 0.00000 0.00000 0.00000 0.00000 2.03574 R10 2.63220 0.00000 0.00000 0.00001 0.00001 2.63220 R11 4.37575 0.00000 0.00000 0.00014 0.00014 4.37589 R12 4.44151 0.00000 0.00000 -0.00036 -0.00036 4.44116 R13 4.44128 0.00000 0.00000 -0.00012 -0.00012 4.44116 R14 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62029 R15 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R16 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R17 2.62030 0.00000 0.00000 -0.00001 -0.00001 2.62029 R18 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R19 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R20 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R21 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R22 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R23 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R24 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R25 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R26 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R27 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 A1 1.92091 0.00000 0.00000 0.00001 0.00001 1.92092 A2 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A3 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A4 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A5 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A6 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A7 2.21854 0.00000 0.00000 0.00000 0.00000 2.21853 A8 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A9 1.86428 0.00000 0.00000 0.00001 0.00001 1.86429 A10 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A11 1.54416 0.00000 0.00000 -0.00002 -0.00002 1.54413 A12 1.86554 0.00000 0.00000 0.00003 0.00003 1.86557 A13 2.21851 0.00000 0.00000 0.00002 0.00002 2.21853 A14 1.90228 0.00000 0.00000 -0.00001 -0.00001 1.90228 A15 1.86431 0.00000 0.00000 -0.00002 -0.00002 1.86430 A16 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A17 1.54419 0.00000 0.00000 -0.00005 -0.00005 1.54414 A18 1.86552 0.00000 0.00000 0.00006 0.00006 1.86557 A19 1.82388 0.00000 0.00000 0.00010 0.00010 1.82398 A20 1.82378 0.00000 0.00000 0.00020 0.00020 1.82398 A21 1.05546 0.00000 0.00000 0.00007 0.00007 1.05553 A22 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A23 1.86546 0.00000 0.00000 -0.00001 -0.00001 1.86544 A24 1.72734 0.00000 0.00000 -0.00001 -0.00001 1.72734 A25 1.73930 0.00000 0.00000 -0.00007 -0.00007 1.73924 A26 1.63570 0.00000 0.00000 0.00008 0.00008 1.63578 A27 2.08082 0.00000 0.00000 0.00000 0.00000 2.08081 A28 2.09879 0.00000 0.00000 -0.00001 -0.00001 2.09878 A29 2.01643 0.00000 0.00000 0.00001 0.00001 2.01644 A30 1.72738 0.00000 0.00000 -0.00004 -0.00004 1.72734 A31 1.73923 0.00000 0.00000 0.00001 0.00001 1.73924 A32 1.63582 0.00000 0.00000 -0.00003 -0.00003 1.63579 A33 2.08082 0.00000 0.00000 -0.00001 -0.00001 2.08081 A34 2.09875 0.00000 0.00000 0.00003 0.00003 2.09878 A35 2.01642 0.00000 0.00000 0.00001 0.00001 2.01644 A36 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A37 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A38 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A39 2.06742 0.00000 0.00000 -0.00001 -0.00001 2.06741 A40 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A41 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A42 1.87944 0.00000 0.00000 0.00002 0.00002 1.87947 A43 1.91102 0.00000 0.00000 -0.00002 -0.00002 1.91100 A44 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A45 1.84428 0.00000 0.00000 0.00000 0.00000 1.84427 A46 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A47 1.94891 0.00000 0.00000 0.00001 0.00001 1.94893 A48 2.15568 0.00000 0.00000 0.00000 0.00000 2.15568 A49 1.96751 0.00000 0.00000 0.00000 0.00000 1.96752 A50 1.91098 0.00000 0.00000 0.00002 0.00002 1.91100 A51 1.87949 0.00000 0.00000 -0.00002 -0.00002 1.87947 A52 1.94892 0.00000 0.00000 0.00000 0.00000 1.94893 A53 1.90729 0.00000 0.00000 0.00000 0.00000 1.90728 A54 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A55 2.15581 0.00000 0.00000 -0.00013 -0.00013 2.15568 D1 -2.59459 0.00000 0.00000 0.00007 0.00007 -2.59452 D2 2.59458 0.00000 0.00000 -0.00006 -0.00006 2.59452 D3 1.57640 0.00000 0.00000 0.00006 0.00006 1.57646 D4 0.48238 0.00000 0.00000 -0.00006 -0.00006 0.48232 D5 -0.48239 0.00000 0.00000 0.00007 0.00007 -0.48232 D6 -1.57641 0.00000 0.00000 -0.00005 -0.00005 -1.57646 D7 -1.92740 0.00000 0.00000 0.00020 0.00020 -1.92720 D8 2.24072 0.00000 0.00000 0.00019 0.00019 2.24092 D9 0.15820 0.00000 0.00000 0.00019 0.00019 0.15839 D10 1.92740 0.00000 0.00000 -0.00020 -0.00020 1.92720 D11 -2.24072 0.00000 0.00000 -0.00019 -0.00019 -2.24092 D12 -0.15820 0.00000 0.00000 -0.00019 -0.00019 -0.15839 D13 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00000 D14 2.50767 0.00000 0.00000 -0.00002 -0.00002 2.50765 D15 -1.76582 0.00000 0.00000 0.00004 0.00004 -1.76578 D16 -2.50763 0.00000 0.00000 -0.00001 -0.00001 -2.50764 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 2.00970 0.00000 0.00000 0.00006 0.00006 2.00976 D19 1.76584 0.00000 0.00000 -0.00005 -0.00005 1.76578 D20 -2.00972 0.00000 0.00000 -0.00004 -0.00004 -2.00976 D21 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D22 -0.09880 0.00000 0.00000 -0.00012 -0.00012 -0.09893 D23 -2.69569 0.00000 0.00000 -0.00011 -0.00011 -2.69580 D24 1.91010 0.00000 0.00000 -0.00009 -0.00009 1.91001 D25 -0.98648 0.00000 0.00000 -0.00004 -0.00004 -0.98652 D26 -3.11374 0.00000 0.00000 -0.00001 -0.00001 -3.11376 D27 1.13278 0.00000 0.00000 -0.00003 -0.00003 1.13274 D28 1.25626 0.00000 0.00000 -0.00005 -0.00005 1.25622 D29 -0.87100 0.00000 0.00000 -0.00002 -0.00002 -0.87103 D30 -2.90767 0.00000 0.00000 -0.00004 -0.00004 -2.90771 D31 -3.02074 0.00000 0.00000 -0.00006 -0.00006 -3.02080 D32 1.13518 0.00000 0.00000 -0.00004 -0.00004 1.13514 D33 -0.90149 0.00000 0.00000 -0.00006 -0.00006 -0.90154 D34 0.09881 0.00000 0.00000 0.00012 0.00012 0.09893 D35 2.69566 0.00000 0.00000 0.00014 0.00014 2.69580 D36 -1.91011 0.00000 0.00000 0.00011 0.00011 -1.91001 D37 0.98653 0.00000 0.00000 -0.00001 -0.00001 0.98652 D38 3.11379 0.00000 0.00000 -0.00003 -0.00003 3.11376 D39 -1.13272 0.00000 0.00000 -0.00002 -0.00002 -1.13274 D40 -1.25621 0.00000 0.00000 -0.00001 -0.00001 -1.25621 D41 0.87106 0.00000 0.00000 -0.00003 -0.00003 0.87103 D42 2.90773 0.00000 0.00000 -0.00002 -0.00002 2.90771 D43 3.02080 0.00000 0.00000 0.00000 0.00000 3.02080 D44 -1.13512 0.00000 0.00000 -0.00002 -0.00002 -1.13514 D45 0.90155 0.00000 0.00000 -0.00001 -0.00001 0.90154 D46 -1.26756 0.00000 0.00000 -0.00021 -0.00021 -1.26777 D47 0.45444 0.00000 0.00000 -0.00002 -0.00002 0.45443 D48 1.26784 0.00000 0.00000 -0.00007 -0.00007 1.26777 D49 -0.45433 0.00000 0.00000 -0.00010 -0.00010 -0.45443 D50 1.13877 0.00000 0.00000 0.00006 0.00006 1.13883 D51 -1.76005 0.00000 0.00000 0.00012 0.00012 -1.75993 D52 2.99631 0.00000 0.00000 -0.00002 -0.00002 2.99630 D53 0.09750 0.00000 0.00000 0.00004 0.00004 0.09754 D54 -0.60090 0.00000 0.00000 -0.00003 -0.00003 -0.60092 D55 2.78347 0.00000 0.00000 0.00003 0.00003 2.78350 D56 -1.22227 0.00000 0.00000 0.00008 0.00008 -1.22219 D57 0.95854 0.00000 0.00000 0.00010 0.00010 0.95864 D58 2.95572 0.00000 0.00000 0.00010 0.00010 2.95582 D59 0.56909 0.00000 0.00000 0.00012 0.00012 0.56921 D60 2.74989 0.00000 0.00000 0.00014 0.00014 2.75003 D61 -1.53611 0.00000 0.00000 0.00014 0.00014 -1.53598 D62 -3.01211 0.00000 0.00000 0.00011 0.00011 -3.01200 D63 -0.83130 0.00000 0.00000 0.00013 0.00013 -0.83118 D64 1.16587 0.00000 0.00000 0.00013 0.00013 1.16600 D65 -1.13886 0.00000 0.00000 0.00002 0.00002 -1.13883 D66 1.75995 0.00000 0.00000 -0.00002 -0.00002 1.75993 D67 -2.99634 0.00000 0.00000 0.00005 0.00005 -2.99630 D68 -0.09754 0.00000 0.00000 0.00000 0.00000 -0.09754 D69 0.60096 0.00000 0.00000 -0.00003 -0.00003 0.60093 D70 -2.78342 0.00000 0.00000 -0.00008 -0.00008 -2.78350 D71 -2.95589 0.00000 0.00000 0.00007 0.00007 -2.95582 D72 -0.95871 0.00000 0.00000 0.00007 0.00007 -0.95864 D73 1.22212 0.00000 0.00000 0.00006 0.00006 1.22219 D74 1.53584 0.00000 0.00000 0.00014 0.00014 1.53597 D75 -2.75017 0.00000 0.00000 0.00013 0.00013 -2.75004 D76 -0.56934 0.00000 0.00000 0.00012 0.00012 -0.56921 D77 -1.16607 0.00000 0.00000 0.00007 0.00007 -1.16600 D78 0.83111 0.00000 0.00000 0.00006 0.00006 0.83118 D79 3.01195 0.00000 0.00000 0.00006 0.00006 3.01200 D80 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D81 2.90009 0.00000 0.00000 -0.00007 -0.00007 2.90002 D82 -2.90006 0.00000 0.00000 0.00003 0.00003 -2.90002 D83 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D84 1.77115 0.00000 0.00000 0.00009 0.00009 1.77124 D85 -2.49234 0.00000 0.00000 0.00010 0.00010 -2.49224 D86 -0.42043 0.00000 0.00000 0.00011 0.00011 -0.42032 D87 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D88 -2.15981 0.00000 0.00000 -0.00018 -0.00018 -2.15999 D89 2.08937 0.00000 0.00000 -0.00018 -0.00018 2.08919 D90 -2.08900 0.00000 0.00000 -0.00018 -0.00018 -2.08918 D91 2.03422 0.00000 0.00000 -0.00021 -0.00021 2.03401 D92 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D93 2.16018 0.00000 0.00000 -0.00018 -0.00018 2.15999 D94 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D95 -2.03380 0.00000 0.00000 -0.00021 -0.00021 -2.03401 D96 -1.77139 0.00000 0.00000 0.00015 0.00015 -1.77124 D97 0.42014 0.00000 0.00000 0.00017 0.00017 0.42031 D98 2.49207 0.00000 0.00000 0.00017 0.00017 2.49223 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000316 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy=-1.337029D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0987 -DE/DX = 0.0 ! ! R2 R(1,7) 1.098 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4244 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4244 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3892 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0773 -DE/DX = 0.0 ! ! R7 R(2,8) 1.3929 -DE/DX = 0.0 ! ! R8 R(2,10) 2.3157 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0773 -DE/DX = 0.0 ! ! R10 R(3,9) 1.3929 -DE/DX = 0.0 ! ! R11 R(3,11) 2.3155 -DE/DX = 0.0 ! ! R12 R(4,20) 2.3503 -DE/DX = 0.0 ! ! R13 R(4,22) 2.3502 -DE/DX = 0.0 ! ! R14 R(10,13) 1.3866 -DE/DX = 0.0 ! ! R15 R(10,14) 1.0891 -DE/DX = 0.0 ! ! R16 R(10,21) 1.5151 -DE/DX = 0.0 ! ! R17 R(11,12) 1.3866 -DE/DX = 0.0 ! ! R18 R(11,15) 1.0891 -DE/DX = 0.0 ! ! R19 R(11,18) 1.5151 -DE/DX = 0.0 ! ! R20 R(12,13) 1.4078 -DE/DX = 0.0 ! ! R21 R(12,16) 1.0883 -DE/DX = 0.0 ! ! R22 R(13,17) 1.0883 -DE/DX = 0.0 ! ! R23 R(18,19) 1.0989 -DE/DX = 0.0 ! ! R24 R(18,20) 1.0955 -DE/DX = 0.0 ! ! R25 R(18,21) 1.5582 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0955 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0989 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.0601 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.887 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.887 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.7872 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.7873 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.3907 -DE/DX = 0.0 ! ! A7 A(3,2,5) 127.1128 -DE/DX = 0.0 ! ! A8 A(3,2,8) 108.9924 -DE/DX = 0.0 ! ! A9 A(3,2,10) 106.8155 -DE/DX = 0.0 ! ! A10 A(5,2,8) 114.2782 -DE/DX = 0.0 ! ! A11 A(5,2,10) 88.4736 -DE/DX = 0.0 ! ! A12 A(8,2,10) 106.8877 -DE/DX = 0.0 ! ! A13 A(2,3,6) 127.1115 -DE/DX = 0.0 ! ! A14 A(2,3,9) 108.9929 -DE/DX = 0.0 ! ! A15 A(2,3,11) 106.8171 -DE/DX = 0.0 ! ! A16 A(6,3,9) 114.2777 -DE/DX = 0.0 ! ! A17 A(6,3,11) 88.4753 -DE/DX = 0.0 ! ! A18 A(9,3,11) 106.8862 -DE/DX = 0.0 ! ! A19 A(1,4,20) 104.5006 -DE/DX = 0.0 ! ! A20 A(1,4,22) 104.4951 -DE/DX = 0.0 ! ! A21 A(20,4,22) 60.4732 -DE/DX = 0.0 ! ! A22 A(1,8,2) 106.8829 -DE/DX = 0.0 ! ! A23 A(1,9,3) 106.8827 -DE/DX = 0.0 ! ! A24 A(2,10,13) 98.9694 -DE/DX = 0.0 ! ! A25 A(2,10,14) 99.6547 -DE/DX = 0.0 ! ! A26 A(2,10,21) 93.7186 -DE/DX = 0.0 ! ! A27 A(13,10,14) 119.2219 -DE/DX = 0.0 ! ! A28 A(13,10,21) 120.2519 -DE/DX = 0.0 ! ! A29 A(14,10,21) 115.5328 -DE/DX = 0.0 ! ! A30 A(3,11,12) 98.9715 -DE/DX = 0.0 ! ! A31 A(3,11,15) 99.6506 -DE/DX = 0.0 ! ! A32 A(3,11,18) 93.7254 -DE/DX = 0.0 ! ! A33 A(12,11,15) 119.2225 -DE/DX = 0.0 ! ! A34 A(12,11,18) 120.2494 -DE/DX = 0.0 ! ! A35 A(15,11,18) 115.5326 -DE/DX = 0.0 ! ! A36 A(11,12,13) 118.4537 -DE/DX = 0.0 ! ! A37 A(11,12,16) 120.2862 -DE/DX = 0.0 ! ! A38 A(13,12,16) 119.7792 -DE/DX = 0.0 ! ! A39 A(10,13,12) 118.4543 -DE/DX = 0.0 ! ! A40 A(10,13,17) 120.2857 -DE/DX = 0.0 ! ! A41 A(12,13,17) 119.7792 -DE/DX = 0.0 ! ! A42 A(11,18,19) 107.6843 -DE/DX = 0.0 ! ! A43 A(11,18,20) 109.4933 -DE/DX = 0.0 ! ! A44 A(11,18,21) 112.7309 -DE/DX = 0.0 ! ! A45 A(19,18,20) 105.6693 -DE/DX = 0.0 ! ! A46 A(19,18,21) 109.2791 -DE/DX = 0.0 ! ! A47 A(20,18,21) 111.6645 -DE/DX = 0.0 ! ! A48 A(4,20,18) 123.5112 -DE/DX = 0.0 ! ! A49 A(10,21,18) 112.7303 -DE/DX = 0.0 ! ! A50 A(10,21,22) 109.491 -DE/DX = 0.0 ! ! A51 A(10,21,23) 107.6867 -DE/DX = 0.0 ! ! A52 A(18,21,22) 111.6651 -DE/DX = 0.0 ! ! A53 A(18,21,23) 109.2794 -DE/DX = 0.0 ! ! A54 A(22,21,23) 105.669 -DE/DX = 0.0 ! ! A55 A(4,22,21) 123.5186 -DE/DX = 0.0 ! ! D1 D(7,1,4,20) -148.659 -DE/DX = 0.0 ! ! D2 D(7,1,4,22) 148.6584 -DE/DX = 0.0 ! ! D3 D(8,1,4,20) 90.3209 -DE/DX = 0.0 ! ! D4 D(8,1,4,22) 27.6383 -DE/DX = 0.0 ! ! D5 D(9,1,4,20) -27.6389 -DE/DX = 0.0 ! ! D6 D(9,1,4,22) -90.3214 -DE/DX = 0.0 ! ! D7 D(4,1,8,2) -110.4321 -DE/DX = 0.0 ! ! D8 D(7,1,8,2) 128.3839 -DE/DX = 0.0 ! ! D9 D(9,1,8,2) 9.064 -DE/DX = 0.0 ! ! D10 D(4,1,9,3) 110.432 -DE/DX = 0.0 ! ! D11 D(7,1,9,3) -128.384 -DE/DX = 0.0 ! ! D12 D(8,1,9,3) -9.0641 -DE/DX = 0.0 ! ! D13 D(5,2,3,6) 0.0021 -DE/DX = 0.0 ! ! D14 D(5,2,3,9) 143.6786 -DE/DX = 0.0 ! ! D15 D(5,2,3,11) -101.1739 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) -143.6767 -DE/DX = 0.0 ! ! D17 D(8,2,3,9) -0.0002 -DE/DX = 0.0 ! ! D18 D(8,2,3,11) 115.1472 -DE/DX = 0.0 ! ! D19 D(10,2,3,6) 101.1751 -DE/DX = 0.0 ! ! D20 D(10,2,3,9) -115.1483 -DE/DX = 0.0 ! ! D21 D(10,2,3,11) -0.0009 -DE/DX = 0.0 ! ! D22 D(3,2,8,1) -5.661 -DE/DX = 0.0 ! ! D23 D(5,2,8,1) -154.4518 -DE/DX = 0.0 ! ! D24 D(10,2,8,1) 109.4405 -DE/DX = 0.0 ! ! D25 D(3,2,10,13) -56.5211 -DE/DX = 0.0 ! ! D26 D(3,2,10,14) -178.4043 -DE/DX = 0.0 ! ! D27 D(3,2,10,21) 64.9033 -DE/DX = 0.0 ! ! D28 D(5,2,10,13) 71.9785 -DE/DX = 0.0 ! ! D29 D(5,2,10,14) -49.9047 -DE/DX = 0.0 ! ! D30 D(5,2,10,21) -166.5971 -DE/DX = 0.0 ! ! D31 D(8,2,10,13) -173.0757 -DE/DX = 0.0 ! ! D32 D(8,2,10,14) 65.041 -DE/DX = 0.0 ! ! D33 D(8,2,10,21) -51.6513 -DE/DX = 0.0 ! ! D34 D(2,3,9,1) 5.6613 -DE/DX = 0.0 ! ! D35 D(6,3,9,1) 154.4498 -DE/DX = 0.0 ! ! D36 D(11,3,9,1) -109.4415 -DE/DX = 0.0 ! ! D37 D(2,3,11,12) 56.5239 -DE/DX = 0.0 ! ! D38 D(2,3,11,15) 178.4071 -DE/DX = 0.0 ! ! D39 D(2,3,11,18) -64.8999 -DE/DX = 0.0 ! ! D40 D(6,3,11,12) -71.9753 -DE/DX = 0.0 ! ! D41 D(6,3,11,15) 49.9079 -DE/DX = 0.0 ! ! D42 D(6,3,11,18) 166.6009 -DE/DX = 0.0 ! ! D43 D(9,3,11,12) 173.0791 -DE/DX = 0.0 ! ! D44 D(9,3,11,15) -65.0377 -DE/DX = 0.0 ! ! D45 D(9,3,11,18) 51.6553 -DE/DX = 0.0 ! ! D46 D(1,4,20,18) -72.626 -DE/DX = 0.0 ! ! D47 D(22,4,20,18) 26.0378 -DE/DX = 0.0 ! ! D48 D(1,4,22,21) 72.6422 -DE/DX = 0.0 ! ! D49 D(20,4,22,21) -26.031 -DE/DX = 0.0 ! ! D50 D(2,10,13,12) 65.2466 -DE/DX = 0.0 ! ! D51 D(2,10,13,17) -100.8433 -DE/DX = 0.0 ! ! D52 D(14,10,13,12) 171.6762 -DE/DX = 0.0 ! ! D53 D(14,10,13,17) 5.5863 -DE/DX = 0.0 ! ! D54 D(21,10,13,12) -34.4288 -DE/DX = 0.0 ! ! D55 D(21,10,13,17) 159.4813 -DE/DX = 0.0 ! ! D56 D(2,10,21,18) -70.0308 -DE/DX = 0.0 ! ! D57 D(2,10,21,22) 54.9203 -DE/DX = 0.0 ! ! D58 D(2,10,21,23) 169.3501 -DE/DX = 0.0 ! ! D59 D(13,10,21,18) 32.6062 -DE/DX = 0.0 ! ! D60 D(13,10,21,22) 157.5573 -DE/DX = 0.0 ! ! D61 D(13,10,21,23) -88.0129 -DE/DX = 0.0 ! ! D62 D(14,10,21,18) -172.5813 -DE/DX = 0.0 ! ! D63 D(14,10,21,22) -47.6302 -DE/DX = 0.0 ! ! D64 D(14,10,21,23) 66.7996 -DE/DX = 0.0 ! ! D65 D(3,11,12,13) -65.2517 -DE/DX = 0.0 ! ! D66 D(3,11,12,16) 100.8376 -DE/DX = 0.0 ! ! D67 D(15,11,12,13) -171.6779 -DE/DX = 0.0 ! ! D68 D(15,11,12,16) -5.5887 -DE/DX = 0.0 ! ! D69 D(18,11,12,13) 34.4324 -DE/DX = 0.0 ! ! D70 D(18,11,12,16) -159.4784 -DE/DX = 0.0 ! ! D71 D(3,11,18,19) -169.36 -DE/DX = 0.0 ! ! D72 D(3,11,18,20) -54.9299 -DE/DX = 0.0 ! ! D73 D(3,11,18,21) 70.0226 -DE/DX = 0.0 ! ! D74 D(12,11,18,19) 87.9969 -DE/DX = 0.0 ! ! D75 D(12,11,18,20) -157.573 -DE/DX = 0.0 ! ! D76 D(12,11,18,21) -32.6205 -DE/DX = 0.0 ! ! D77 D(15,11,18,19) -66.8107 -DE/DX = 0.0 ! ! D78 D(15,11,18,20) 47.6194 -DE/DX = 0.0 ! ! D79 D(15,11,18,21) 172.5718 -DE/DX = 0.0 ! ! D80 D(11,12,13,10) 0.0007 -DE/DX = 0.0 ! ! D81 D(11,12,13,17) 166.1629 -DE/DX = 0.0 ! ! D82 D(16,12,13,10) -166.1609 -DE/DX = 0.0 ! ! D83 D(16,12,13,17) 0.0013 -DE/DX = 0.0 ! ! D84 D(11,18,20,4) 101.4794 -DE/DX = 0.0 ! ! D85 D(19,18,20,4) -142.8004 -DE/DX = 0.0 ! ! D86 D(21,18,20,4) -24.0886 -DE/DX = 0.0 ! ! D87 D(11,18,21,10) 0.0091 -DE/DX = 0.0 ! ! D88 D(11,18,21,22) -123.7477 -DE/DX = 0.0 ! ! D89 D(11,18,21,23) 119.712 -DE/DX = 0.0 ! ! D90 D(19,18,21,10) -119.6909 -DE/DX = 0.0 ! ! D91 D(19,18,21,22) 116.5522 -DE/DX = 0.0 ! ! D92 D(19,18,21,23) 0.012 -DE/DX = 0.0 ! ! D93 D(20,18,21,10) 123.769 -DE/DX = 0.0 ! ! D94 D(20,18,21,22) 0.0122 -DE/DX = 0.0 ! ! D95 D(20,18,21,23) -116.5281 -DE/DX = 0.0 ! ! D96 D(10,21,22,4) -101.4934 -DE/DX = 0.0 ! ! D97 D(18,21,22,4) 24.0725 -DE/DX = 0.0 ! ! 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HAPPINESS IS NOT HAVING WHAT YOU WANT -- HAPPINESS IS WANTING WHAT YOU HAVE! -- FROM MRS. SEVERN'S DESK Job cpu time: 0 days 0 hours 10 minutes 32.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 17:02:51 2018.